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 2ht2_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR EGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLHSA ILARTLAKQE A 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.295 176.300 -0.008 0.000 0.893 18 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 18 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 19 R N 1.721 122.217 120.500 -0.006 0.000 2.091 19 R HA -0.090 4.249 4.340 -0.002 0.000 0.238 19 R C 1.814 178.110 176.300 -0.006 0.000 1.136 19 R CA 2.136 58.233 56.100 -0.005 0.000 0.959 19 R CB -0.455 29.843 30.300 -0.004 0.000 0.856 19 R HN 0.502 nan 8.270 nan 0.000 0.437 20 Q N -0.053 119.743 119.800 -0.007 0.000 2.084 20 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 20 Q C 2.104 178.097 176.000 -0.012 0.000 0.978 20 Q CA 1.303 57.101 55.803 -0.008 0.000 0.844 20 Q CB -0.101 28.631 28.738 -0.009 0.000 0.898 20 Q HN 0.201 nan 8.270 nan 0.000 0.426 21 L N 0.738 121.952 121.223 -0.016 0.000 2.046 21 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 21 L C 2.153 179.014 176.870 -0.015 0.000 1.077 21 L CA 1.178 56.006 54.840 -0.020 0.000 0.747 21 L CB -0.373 41.673 42.059 -0.021 0.000 0.896 21 L HN 0.281 nan 8.230 nan 0.000 0.432 22 I N -0.365 120.198 120.570 -0.011 0.000 2.361 22 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 22 I C 2.634 178.747 176.117 -0.007 0.000 1.133 22 I CA 1.242 62.537 61.300 -0.009 0.000 1.413 22 I CB -1.263 36.733 38.000 -0.007 0.000 1.073 22 I HN 0.382 nan 8.210 nan 0.000 0.424 23 R N 1.250 121.747 120.500 -0.006 0.000 2.092 23 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 23 R C 2.070 178.368 176.300 -0.003 0.000 1.119 23 R CA 1.444 57.542 56.100 -0.003 0.000 0.970 23 R CB -0.348 29.951 30.300 -0.002 0.000 0.864 23 R HN 0.401 nan 8.270 nan 0.000 0.440 24 Q N -0.018 119.777 119.800 -0.007 0.000 2.033 24 Q HA -0.006 4.332 4.340 -0.002 0.000 0.196 24 Q C 2.213 178.208 176.000 -0.007 0.000 0.970 24 Q CA 1.522 57.320 55.803 -0.008 0.000 0.828 24 Q CB -0.117 28.609 28.738 -0.020 0.000 0.895 24 Q HN 0.311 nan 8.270 nan 0.000 0.440 25 L N 0.605 121.822 121.223 -0.011 0.000 2.021 25 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 25 L C 2.262 179.130 176.870 -0.004 0.000 1.074 25 L CA 1.208 56.042 54.840 -0.009 0.000 0.760 25 L CB -0.439 41.614 42.059 -0.010 0.000 0.889 25 L HN 0.283 nan 8.230 nan 0.000 0.433 26 L N -0.891 120.330 121.223 -0.003 0.000 2.362 26 L HA -0.131 4.207 4.340 -0.002 0.000 0.219 26 L C 1.857 178.728 176.870 0.001 0.000 1.134 26 L CA 0.620 55.459 54.840 -0.002 0.000 0.807 26 L CB -0.228 41.830 42.059 -0.002 0.000 0.927 26 L HN 0.227 nan 8.230 nan 0.000 0.447 27 E N -0.341 119.860 120.200 0.003 0.000 2.501 27 E HA 0.109 4.457 4.350 -0.002 0.000 0.201 27 E C 0.375 176.982 176.600 0.012 0.000 1.016 27 E CA -0.083 56.321 56.400 0.008 0.000 0.920 27 E CB 0.268 29.974 29.700 0.010 0.000 1.023 27 E HN 0.295 nan 8.360 nan 0.000 0.474 28 R N 1.568 122.074 120.500 0.009 0.000 2.643 28 R HA -0.032 4.306 4.340 -0.002 0.000 0.270 28 R C -0.145 176.164 176.300 0.015 0.000 1.061 28 R CA 0.295 56.403 56.100 0.014 0.000 1.107 28 R CB 0.267 30.572 30.300 0.008 0.000 0.999 28 R HN -0.146 nan 8.270 nan 0.000 0.460 29 D N 1.525 121.939 120.400 0.023 0.000 2.746 29 D HA -0.158 4.480 4.640 -0.002 0.000 0.236 29 D C -1.354 174.956 176.300 0.017 0.000 1.129 29 D CA 1.237 55.249 54.000 0.021 0.000 0.691 29 D CB -0.514 40.292 40.800 0.010 0.000 1.077 29 D HN 0.470 nan 8.370 nan 0.000 0.432 30 K N 0.687 121.100 120.400 0.022 0.000 2.521 30 K HA 0.381 4.699 4.320 -0.002 0.000 0.248 30 K C -0.752 175.862 176.600 0.024 0.000 0.978 30 K CA -0.554 55.744 56.287 0.018 0.000 0.947 30 K CB 1.409 33.918 32.500 0.016 0.000 1.165 30 K HN -0.002 nan 8.250 nan 0.000 0.445 31 T N 3.327 117.895 114.554 0.023 0.000 2.756 31 T HA 0.266 4.615 4.350 -0.002 0.000 0.290 31 T C -2.454 172.260 174.700 0.023 0.000 0.985 31 T CA -1.886 60.229 62.100 0.026 0.000 0.955 31 T CB 1.048 69.932 68.868 0.028 0.000 0.930 31 T HN 0.226 nan 8.240 nan 0.000 0.451 32 P HA -0.007 nan 4.420 nan 0.000 0.257 32 P C 1.122 178.437 177.300 0.026 0.000 1.162 32 P CA -0.047 63.066 63.100 0.021 0.000 0.762 32 P CB 0.365 32.077 31.700 0.021 0.000 0.753 33 L N 3.450 124.687 121.223 0.022 0.000 2.211 33 L HA -0.342 3.997 4.340 -0.002 0.000 0.216 33 L C 1.954 178.854 176.870 0.050 0.000 1.092 33 L CA 2.007 56.866 54.840 0.031 0.000 0.767 33 L CB -0.345 41.719 42.059 0.009 0.000 0.894 33 L HN 0.459 nan 8.230 nan 0.000 0.437 34 A N -0.268 122.574 122.820 0.036 0.000 1.898 34 A HA -0.174 4.144 4.320 -0.002 0.000 0.216 34 A C 2.079 179.701 177.584 0.062 0.000 1.181 34 A CA 1.537 53.602 52.037 0.047 0.000 0.620 34 A CB -0.480 18.538 19.000 0.030 0.000 0.819 34 A HN 0.398 nan 8.150 nan 0.000 0.442 35 I N 0.209 120.801 120.570 0.037 0.000 2.202 35 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 35 I C 2.505 178.633 176.117 0.018 0.000 1.091 35 I CA 1.210 62.520 61.300 0.016 0.000 1.368 35 I CB -1.225 36.783 38.000 0.013 0.000 1.058 35 I HN 0.311 nan 8.210 nan 0.000 0.410 36 L N -0.333 120.914 121.223 0.040 0.000 2.043 36 L HA -0.284 4.055 4.340 -0.002 0.000 0.212 36 L C 2.658 179.554 176.870 0.044 0.000 1.075 36 L CA 1.601 56.464 54.840 0.039 0.000 0.752 36 L CB -0.882 41.209 42.059 0.053 0.000 0.891 36 L HN 0.144 nan 8.230 nan 0.000 0.432 37 F N 0.101 120.016 119.950 -0.059 0.000 2.146 37 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 37 F C 2.541 178.269 175.800 -0.120 0.000 1.096 37 F CA 1.306 59.260 58.000 -0.076 0.000 1.275 37 F CB -0.046 38.909 39.000 -0.077 0.000 1.008 37 F HN -0.041 nan 8.300 nan 0.000 0.480 38 M N 0.233 119.788 119.600 -0.075 0.000 2.229 38 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 38 M C 2.487 178.641 176.300 -0.244 0.000 1.063 38 M CA 1.411 56.571 55.300 -0.233 0.000 1.114 38 M CB -1.950 30.543 32.600 -0.179 0.000 1.387 38 M HN 0.290 nan 8.290 nan 0.000 0.420 39 A N 0.023 122.747 122.820 -0.161 0.000 1.972 39 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 39 A C 2.423 179.908 177.584 -0.164 0.000 1.169 39 A CA 1.856 53.815 52.037 -0.130 0.000 0.635 39 A CB -0.762 18.197 19.000 -0.067 0.000 0.810 39 A HN 0.463 nan 8.150 nan 0.000 0.446 40 A N -0.334 122.345 122.820 -0.234 0.000 1.902 40 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 40 A C 2.354 179.774 177.584 -0.274 0.000 1.181 40 A CA 1.911 53.798 52.037 -0.250 0.000 0.623 40 A CB -1.081 17.720 19.000 -0.333 0.000 0.818 40 A HN 1.160 nan 8.150 nan 0.000 0.443 41 V N -0.607 119.078 119.914 -0.381 0.000 2.667 41 V HA -0.109 4.009 4.120 -0.002 0.000 0.252 41 V C 2.099 178.075 176.094 -0.197 0.000 1.065 41 V CA 2.207 64.328 62.300 -0.298 0.000 1.083 41 V CB -0.507 31.097 31.823 -0.366 0.000 0.692 41 V HN 0.249 nan 8.190 nan 0.000 0.468 42 V N 1.740 121.539 119.914 -0.190 0.000 2.358 42 V HA -0.050 4.068 4.120 -0.002 0.000 0.246 42 V C 2.901 178.928 176.094 -0.112 0.000 1.047 42 V CA 2.139 64.351 62.300 -0.145 0.000 1.035 42 V CB -1.705 30.037 31.823 -0.135 0.000 0.658 42 V HN 0.624 nan 8.190 nan 0.000 0.452 43 G N -0.005 108.734 108.800 -0.103 0.000 2.453 43 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.215 43 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.215 43 G C 1.687 176.556 174.900 -0.052 0.000 1.201 43 G CA 1.615 46.673 45.100 -0.069 0.000 0.784 43 G HN 0.434 nan 8.290 nan 0.000 0.545 44 T N 1.521 116.038 114.554 -0.061 0.000 2.680 44 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 44 T C 2.329 177.012 174.700 -0.027 0.000 1.033 44 T CA 1.210 63.290 62.100 -0.034 0.000 1.152 44 T CB -0.234 68.600 68.868 -0.056 0.000 0.859 44 T HN 0.104 nan 8.240 nan 0.000 0.452 45 L N 0.451 121.638 121.223 -0.060 0.000 2.027 45 L HA -0.054 4.285 4.340 -0.002 0.000 0.206 45 L C 2.701 179.537 176.870 -0.056 0.000 1.074 45 L CA 1.165 55.968 54.840 -0.062 0.000 0.745 45 L CB -0.764 41.242 42.059 -0.088 0.000 0.898 45 L HN 0.203 nan 8.230 nan 0.000 0.433 46 V N 0.200 120.078 119.914 -0.061 0.000 2.407 46 V HA -0.174 3.944 4.120 -0.002 0.000 0.248 46 V C 2.640 178.723 176.094 -0.018 0.000 1.055 46 V CA 1.746 64.013 62.300 -0.056 0.000 1.049 46 V CB -1.252 30.529 31.823 -0.069 0.000 0.662 46 V HN 0.554 nan 8.190 nan 0.000 0.455 47 G N 0.369 109.173 108.800 0.007 0.000 2.511 47 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 47 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 47 G C 1.550 176.501 174.900 0.085 0.000 1.218 47 G CA 1.195 46.336 45.100 0.069 0.000 0.788 47 G HN 0.448 nan 8.290 nan 0.000 0.560 48 L N 0.875 122.133 121.223 0.058 0.000 2.043 48 L HA -0.192 4.146 4.340 -0.002 0.000 0.212 48 L C 3.467 180.327 176.870 -0.016 0.000 1.075 48 L CA 1.292 56.137 54.840 0.008 0.000 0.752 48 L CB -0.631 41.420 42.059 -0.012 0.000 0.891 48 L HN 0.341 nan 8.230 nan 0.000 0.432 49 A N 0.145 122.957 122.820 -0.014 0.000 1.865 49 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 49 A C 2.562 180.217 177.584 0.118 0.000 1.191 49 A CA 2.104 54.141 52.037 0.000 0.000 0.623 49 A CB -0.896 18.072 19.000 -0.054 0.000 0.826 49 A HN 0.423 nan 8.150 nan 0.000 0.444 50 A N -0.772 122.093 122.820 0.076 0.000 1.908 50 A HA -0.014 4.304 4.320 -0.002 0.000 0.218 50 A C 2.266 179.969 177.584 0.197 0.000 1.181 50 A CA 1.911 54.011 52.037 0.105 0.000 0.627 50 A CB -0.996 18.025 19.000 0.036 0.000 0.818 50 A HN 0.413 nan 8.150 nan 0.000 0.445 51 V N -0.149 119.861 119.914 0.159 0.000 2.261 51 V HA -0.267 3.851 4.120 -0.002 0.000 0.246 51 V C 3.091 179.218 176.094 0.053 0.000 1.047 51 V CA 2.017 64.386 62.300 0.116 0.000 1.015 51 V CB -1.355 30.459 31.823 -0.014 0.000 0.642 51 V HN 0.632 nan 8.190 nan 0.000 0.446 52 A N -0.526 122.311 122.820 0.028 0.000 1.927 52 A HA -0.317 4.002 4.320 -0.002 0.000 0.220 52 A C 2.130 179.796 177.584 0.136 0.000 1.185 52 A CA 2.454 54.529 52.037 0.063 0.000 0.639 52 A CB -0.837 18.232 19.000 0.113 0.000 0.820 52 A HN 0.565 nan 8.150 nan 0.000 0.451 53 F N 0.851 120.841 119.950 0.067 0.000 2.102 53 F HA -0.170 4.356 4.527 -0.003 0.000 0.298 53 F C 1.992 177.723 175.800 -0.116 0.000 1.105 53 F CA 2.076 59.997 58.000 -0.132 0.000 1.239 53 F CB -0.211 38.730 39.000 -0.097 0.000 0.991 53 F HN 0.322 nan 8.300 nan 0.000 0.474 54 D N 0.438 120.911 120.400 0.122 0.000 2.104 54 D HA -0.184 4.454 4.640 -0.002 0.000 0.194 54 D C 2.041 178.317 176.300 -0.041 0.000 0.994 54 D CA 1.259 55.296 54.000 0.061 0.000 0.830 54 D CB -0.104 40.804 40.800 0.182 0.000 0.959 54 D HN 0.170 nan 8.370 nan 0.000 0.452 55 K N 0.064 120.442 120.400 -0.036 0.000 2.103 55 K HA -0.080 4.238 4.320 -0.002 0.000 0.207 55 K C 2.146 178.713 176.600 -0.054 0.000 1.048 55 K CA 1.132 57.398 56.287 -0.035 0.000 0.930 55 K CB -0.753 31.713 32.500 -0.057 0.000 0.716 55 K HN 0.261 nan 8.250 nan 0.000 0.444 56 G N 1.171 109.865 108.800 -0.177 0.000 2.414 56 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.215 56 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.215 56 G C 1.693 176.514 174.900 -0.131 0.000 1.188 56 G CA 0.834 45.807 45.100 -0.211 0.000 0.783 56 G HN 0.118 nan 8.290 nan 0.000 0.537 57 V N 1.834 121.572 119.914 -0.294 0.000 2.469 57 V HA -0.173 3.946 4.120 -0.002 0.000 0.251 57 V C 3.284 179.365 176.094 -0.022 0.000 1.064 57 V CA 1.932 64.114 62.300 -0.196 0.000 1.066 57 V CB -1.074 30.588 31.823 -0.268 0.000 0.667 57 V HN 0.496 nan 8.190 nan 0.000 0.461 58 A N -0.517 122.312 122.820 0.014 0.000 1.841 58 A HA -0.296 4.023 4.320 -0.002 0.000 0.216 58 A C 1.941 179.593 177.584 0.114 0.000 1.199 58 A CA 2.104 54.180 52.037 0.066 0.000 0.621 58 A CB -1.103 17.941 19.000 0.074 0.000 0.835 58 A HN 0.660 nan 8.150 nan 0.000 0.445 59 W N 0.544 121.810 121.300 -0.056 0.000 2.301 59 W HA -0.256 4.402 4.660 -0.003 0.000 0.325 59 W C 1.951 178.449 176.519 -0.035 0.000 1.250 59 W CA 2.387 59.707 57.345 -0.042 0.000 1.261 59 W CB -0.443 28.989 29.460 -0.047 0.000 1.157 59 W HN 0.290 nan 8.180 nan 0.000 0.473 60 L N -0.083 121.368 121.223 0.379 0.000 2.261 60 L HA -0.248 4.091 4.340 -0.002 0.000 0.216 60 L C 2.301 179.195 176.870 0.039 0.000 1.114 60 L CA 1.331 56.307 54.840 0.226 0.000 0.777 60 L CB -0.753 41.426 42.059 0.199 0.000 0.910 60 L HN 0.178 nan 8.230 nan 0.000 0.440 61 Q N -0.934 118.879 119.800 0.022 0.000 2.408 61 Q HA -0.044 4.295 4.340 -0.002 0.000 0.205 61 Q C 1.720 177.696 176.000 -0.041 0.000 0.919 61 Q CA 0.275 56.080 55.803 0.003 0.000 0.932 61 Q CB 0.268 29.021 28.738 0.025 0.000 1.058 61 Q HN 0.517 nan 8.270 nan 0.000 0.517 62 N N -0.592 118.047 118.700 -0.103 0.000 2.109 62 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 62 N C 1.609 176.990 175.510 -0.215 0.000 1.034 62 N CA 0.745 53.692 53.050 -0.172 0.000 0.846 62 N CB 0.293 38.598 38.487 -0.305 0.000 1.010 62 N HN 0.085 nan 8.380 nan 0.000 0.425 63 Q N 0.999 120.606 119.800 -0.322 0.000 2.045 63 Q HA -0.155 4.183 4.340 -0.002 0.000 0.206 63 Q C 1.951 177.861 176.000 -0.151 0.000 0.991 63 Q CA 1.456 57.071 55.803 -0.313 0.000 0.851 63 Q CB -0.478 28.040 28.738 -0.366 0.000 0.911 63 Q HN 0.417 nan 8.270 nan 0.000 0.418 64 R N -0.213 120.238 120.500 -0.082 0.000 2.127 64 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 64 R C 2.158 178.461 176.300 0.006 0.000 1.134 64 R CA 1.477 57.567 56.100 -0.016 0.000 0.975 64 R CB -0.328 29.982 30.300 0.017 0.000 0.865 64 R HN 0.198 nan 8.270 nan 0.000 0.447 65 M N -0.224 119.368 119.600 -0.014 0.000 2.447 65 M HA 0.085 4.564 4.480 -0.002 0.000 0.264 65 M C 1.747 178.042 176.300 -0.007 0.000 1.095 65 M CA 1.174 56.482 55.300 0.015 0.000 1.125 65 M CB 0.411 33.013 32.600 0.002 0.000 1.389 65 M HN 0.130 nan 8.290 nan 0.000 0.459 66 G N -1.110 107.650 108.800 -0.065 0.000 2.492 66 G HA2 0.134 4.093 3.960 -0.002 0.000 0.214 66 G HA3 0.134 4.093 3.960 -0.002 0.000 0.214 66 G C 1.345 176.189 174.900 -0.092 0.000 1.147 66 G CA 0.415 45.458 45.100 -0.095 0.000 0.809 66 G HN 0.536 nan 8.290 nan 0.000 0.533 67 A N 0.040 122.819 122.820 -0.068 0.000 2.235 67 A HA 0.406 4.725 4.320 -0.002 0.000 0.208 67 A C 1.989 179.614 177.584 0.069 0.000 1.172 67 A CA 0.284 52.314 52.037 -0.011 0.000 0.786 67 A CB -0.168 18.832 19.000 -0.000 0.000 0.804 67 A HN 0.342 nan 8.150 nan 0.000 0.479 68 L N -1.269 119.997 121.223 0.071 0.000 2.567 68 L HA 0.064 4.403 4.340 -0.002 0.000 0.225 68 L C 1.840 178.791 176.870 0.136 0.000 1.119 68 L CA 0.136 55.044 54.840 0.113 0.000 0.871 68 L CB 0.441 42.609 42.059 0.182 0.000 1.036 68 L HN 0.246 nan 8.230 nan 0.000 0.459 69 V N -1.447 118.531 119.914 0.107 0.000 2.825 69 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 69 V C 2.118 178.302 176.094 0.149 0.000 1.068 69 V CA 0.886 63.250 62.300 0.106 0.000 1.088 69 V CB -0.268 31.590 31.823 0.057 0.000 0.733 69 V HN 0.449 nan 8.190 nan 0.000 0.468 70 H N 0.991 120.075 119.070 0.022 0.000 2.252 70 H HA -0.167 4.388 4.556 -0.002 0.000 0.292 70 H C 1.362 176.701 175.328 0.018 0.000 1.082 70 H CA 1.703 57.759 56.048 0.014 0.000 1.229 70 H CB 0.064 29.828 29.762 0.003 0.000 1.353 70 H HN 0.549 nan 8.280 nan 0.000 0.488 71 T N -1.146 113.492 114.554 0.140 0.000 3.598 71 T HA 0.546 4.895 4.350 -0.002 0.000 0.343 71 T C 0.893 175.637 174.700 0.073 0.000 1.697 71 T CA -0.055 62.078 62.100 0.055 0.000 1.247 71 T CB 0.962 69.844 68.868 0.023 0.000 1.210 71 T HN 0.399 nan 8.240 nan 0.000 0.820 72 A N 3.083 125.954 122.820 0.085 0.000 1.873 72 A HA 0.039 4.358 4.320 -0.002 0.000 0.215 72 A C 1.590 179.238 177.584 0.106 0.000 1.186 72 A CA 1.015 53.114 52.037 0.104 0.000 0.616 72 A CB -0.317 18.738 19.000 0.092 0.000 0.823 72 A HN 0.793 nan 8.150 nan 0.000 0.442 73 D N -0.820 119.628 120.400 0.079 0.000 2.197 73 D HA -0.011 4.627 4.640 -0.002 0.000 0.290 73 D C 0.313 176.668 176.300 0.091 0.000 1.145 73 D CA -0.416 53.634 54.000 0.084 0.000 1.061 73 D CB -1.139 39.694 40.800 0.056 0.000 1.151 73 D HN 0.373 nan 8.370 nan 0.000 0.504 74 N N -0.418 118.329 118.700 0.078 0.000 2.676 74 N HA -0.303 4.436 4.740 -0.002 0.000 0.290 74 N C 0.170 175.747 175.510 0.112 0.000 1.109 74 N CA -0.210 52.886 53.050 0.077 0.000 0.779 74 N CB -0.443 38.063 38.487 0.032 0.000 0.947 74 N HN 0.359 nan 8.380 nan 0.000 0.566 75 Y N 3.498 123.799 120.300 0.000 0.000 1.977 75 Y HA -0.209 4.339 4.550 -0.003 0.000 0.264 75 Y C -0.891 174.982 175.900 -0.045 0.000 1.167 75 Y CA 2.320 60.416 58.100 -0.007 0.000 1.102 75 Y CB -1.289 37.181 38.460 0.017 0.000 0.948 75 Y HN 0.495 nan 8.280 nan 0.000 0.489 76 P HA -0.161 nan 4.420 nan 0.000 0.226 76 P C 1.586 178.791 177.300 -0.158 0.000 1.146 76 P CA 1.596 64.586 63.100 -0.182 0.000 0.773 76 P CB -0.231 31.430 31.700 -0.065 0.000 0.772 77 L N -0.884 120.279 121.223 -0.101 0.000 2.209 77 L HA -0.015 4.323 4.340 -0.002 0.000 0.207 77 L C 1.732 178.535 176.870 -0.112 0.000 1.094 77 L CA 1.350 56.140 54.840 -0.083 0.000 0.790 77 L CB -1.170 40.864 42.059 -0.041 0.000 0.932 77 L HN -0.122 nan 8.230 nan 0.000 0.447 78 L N -1.891 119.244 121.223 -0.146 0.000 2.131 78 L HA 0.040 4.378 4.340 -0.002 0.000 0.206 78 L C 2.144 178.816 176.870 -0.331 0.000 1.087 78 L CA 1.429 56.149 54.840 -0.200 0.000 0.767 78 L CB -1.495 40.457 42.059 -0.178 0.000 0.917 78 L HN 0.134 nan 8.230 nan 0.000 0.441 79 L N -0.037 120.924 121.223 -0.436 0.000 2.349 79 L HA -0.141 4.197 4.340 -0.002 0.000 0.220 79 L C 2.167 178.908 176.870 -0.215 0.000 1.130 79 L CA 1.462 56.038 54.840 -0.440 0.000 0.791 79 L CB -1.002 40.760 42.059 -0.495 0.000 0.918 79 L HN 0.469 nan 8.230 nan 0.000 0.444 80 T N -0.587 113.863 114.554 -0.174 0.000 2.901 80 T HA -0.068 4.280 4.350 -0.002 0.000 0.252 80 T C 1.787 176.475 174.700 -0.020 0.000 1.035 80 T CA 1.188 63.229 62.100 -0.099 0.000 1.142 80 T CB -0.065 68.735 68.868 -0.113 0.000 0.869 80 T HN 0.294 nan 8.240 nan 0.000 0.442 81 V N 0.408 120.297 119.914 -0.043 0.000 3.444 81 V HA 0.269 4.388 4.120 -0.002 0.000 0.271 81 V C 2.246 178.352 176.094 0.020 0.000 1.188 81 V CA 0.839 63.140 62.300 0.001 0.000 1.168 81 V CB -1.571 30.251 31.823 -0.001 0.000 0.810 81 V HN 0.408 nan 8.190 nan 0.000 0.500 82 A N 0.452 123.271 122.820 -0.002 0.000 1.862 82 A HA 0.108 4.427 4.320 -0.002 0.000 0.211 82 A C 1.901 179.535 177.584 0.083 0.000 1.220 82 A CA 1.102 53.149 52.037 0.016 0.000 0.616 82 A CB -0.746 18.216 19.000 -0.063 0.000 0.878 82 A HN 0.465 nan 8.150 nan 0.000 0.453 83 F N 0.929 120.848 119.950 -0.051 0.000 2.043 83 F HA -0.212 4.314 4.527 -0.002 0.000 0.297 83 F C 1.919 177.717 175.800 -0.002 0.000 1.121 83 F CA 1.967 59.953 58.000 -0.022 0.000 1.199 83 F CB -0.649 38.326 39.000 -0.041 0.000 0.968 83 F HN 0.137 nan 8.300 nan 0.000 0.478 84 L N -0.913 120.585 121.223 0.457 0.000 2.187 84 L HA -0.314 4.025 4.340 -0.002 0.000 0.213 84 L C 2.549 179.505 176.870 0.144 0.000 1.100 84 L CA 1.128 56.147 54.840 0.299 0.000 0.765 84 L CB -0.629 41.527 42.059 0.161 0.000 0.904 84 L HN 0.384 nan 8.230 nan 0.000 0.437 85 C N -1.705 117.654 119.300 0.098 0.000 2.486 85 C HA -0.089 4.370 4.460 -0.002 0.000 0.279 85 C C 3.000 178.022 174.990 0.053 0.000 1.302 85 C CA 1.044 60.101 59.018 0.065 0.000 1.720 85 C CB -0.394 27.377 27.740 0.052 0.000 2.030 85 C HN 0.492 nan 8.230 nan 0.000 0.490 86 S N 0.925 116.633 115.700 0.014 0.000 2.387 86 S HA -0.023 4.445 4.470 -0.002 0.000 0.226 86 S C 2.125 176.722 174.600 -0.004 0.000 1.026 86 S CA 1.069 59.269 58.200 -0.001 0.000 0.972 86 S CB -0.389 62.777 63.200 -0.056 0.000 0.814 86 S HN 0.684 nan 8.310 nan 0.000 0.477 87 A N 1.166 123.952 122.820 -0.057 0.000 1.902 87 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 87 A C 2.296 179.927 177.584 0.078 0.000 1.181 87 A CA 1.431 53.455 52.037 -0.023 0.000 0.623 87 A CB -0.837 18.189 19.000 0.043 0.000 0.818 87 A HN 0.344 nan 8.150 nan 0.000 0.443 88 V N -0.283 119.688 119.914 0.095 0.000 2.453 88 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 88 V C 2.484 178.678 176.094 0.167 0.000 1.048 88 V CA 1.787 64.154 62.300 0.113 0.000 1.049 88 V CB -0.503 31.371 31.823 0.084 0.000 0.672 88 V HN 0.563 nan 8.190 nan 0.000 0.457 89 L N -0.357 120.967 121.223 0.169 0.000 2.179 89 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 89 L C 2.652 179.689 176.870 0.278 0.000 1.096 89 L CA 1.131 56.122 54.840 0.252 0.000 0.779 89 L CB -0.656 41.520 42.059 0.194 0.000 0.922 89 L HN 0.333 nan 8.230 nan 0.000 0.443 90 A N 0.133 123.087 122.820 0.224 0.000 1.877 90 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 90 A C 2.317 180.155 177.584 0.424 0.000 1.186 90 A CA 1.692 53.916 52.037 0.311 0.000 0.620 90 A CB -0.447 18.716 19.000 0.271 0.000 0.822 90 A HN 0.288 nan 8.150 nan 0.000 0.443 91 M N -1.777 117.996 119.600 0.288 0.000 2.065 91 M HA -0.141 4.338 4.480 -0.002 0.000 0.259 91 M C 2.220 178.725 176.300 0.343 0.000 1.071 91 M CA 2.234 57.695 55.300 0.267 0.000 1.109 91 M CB -0.671 32.025 32.600 0.160 0.000 1.313 91 M HN 0.560 nan 8.290 nan 0.000 0.408 92 F N 0.955 121.016 119.950 0.185 0.000 2.225 92 F HA -0.203 4.322 4.527 -0.003 0.000 0.302 92 F C 1.887 177.830 175.800 0.239 0.000 1.068 92 F CA 1.461 59.581 58.000 0.201 0.000 1.327 92 F CB -0.263 38.819 39.000 0.136 0.000 1.043 92 F HN 0.086 nan 8.300 nan 0.000 0.506 93 G N -0.814 107.973 108.800 -0.020 0.000 2.425 93 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.213 93 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.213 93 G C 1.154 175.985 174.900 -0.114 0.000 1.201 93 G CA 0.666 45.643 45.100 -0.205 0.000 0.799 93 G HN 0.430 nan 8.290 nan 0.000 0.534 94 Y N 0.017 120.291 120.300 -0.043 0.000 2.193 94 Y HA -0.120 4.429 4.550 -0.002 0.000 0.285 94 Y C 2.361 178.208 175.900 -0.090 0.000 1.166 94 Y CA 1.454 59.500 58.100 -0.090 0.000 1.181 94 Y CB -0.590 37.864 38.460 -0.009 0.000 0.976 94 Y HN 0.258 nan 8.280 nan 0.000 0.520 95 F N -0.203 119.777 119.950 0.049 0.000 2.031 95 F HA -0.246 4.279 4.527 -0.002 0.000 0.295 95 F C 2.182 177.977 175.800 -0.008 0.000 1.133 95 F CA 1.214 59.227 58.000 0.021 0.000 1.188 95 F CB -0.498 38.555 39.000 0.089 0.000 0.974 95 F HN -0.097 nan 8.300 nan 0.000 0.473 96 L N 0.350 121.481 121.223 -0.154 0.000 2.357 96 L HA -0.201 4.138 4.340 -0.002 0.000 0.220 96 L C 2.034 178.783 176.870 -0.202 0.000 1.123 96 L CA 1.085 55.771 54.840 -0.257 0.000 0.782 96 L CB -1.025 40.830 42.059 -0.339 0.000 0.910 96 L HN 0.209 nan 8.230 nan 0.000 0.442 97 V N -0.846 118.934 119.914 -0.224 0.000 2.326 97 V HA -0.104 4.014 4.120 -0.002 0.000 0.238 97 V C 2.509 178.447 176.094 -0.261 0.000 1.038 97 V CA 0.792 62.955 62.300 -0.230 0.000 1.032 97 V CB -0.369 31.283 31.823 -0.285 0.000 0.675 97 V HN 0.327 nan 8.190 nan 0.000 0.467 98 R N 0.532 120.836 120.500 -0.326 0.000 2.159 98 R HA -0.161 4.177 4.340 -0.002 0.000 0.237 98 R C 2.075 178.197 176.300 -0.297 0.000 1.131 98 R CA 1.285 57.178 56.100 -0.345 0.000 0.982 98 R CB -0.452 29.621 30.300 -0.377 0.000 0.868 98 R HN 0.385 nan 8.270 nan 0.000 0.453 99 K N 0.228 120.402 120.400 -0.377 0.000 1.991 99 K HA -0.062 4.256 4.320 -0.002 0.000 0.208 99 K C 1.883 178.181 176.600 -0.504 0.000 1.038 99 K CA 1.398 57.381 56.287 -0.507 0.000 0.943 99 K CB -0.337 31.664 32.500 -0.832 0.000 0.736 99 K HN 0.029 nan 8.250 nan 0.000 0.440 100 Y N -0.720 119.410 120.300 -0.284 0.000 2.365 100 Y HA 0.337 4.885 4.550 -0.002 0.000 0.293 100 Y C 0.289 176.100 175.900 -0.148 0.000 1.119 100 Y CA 0.508 58.502 58.100 -0.176 0.000 1.203 100 Y CB 0.335 38.703 38.460 -0.154 0.000 1.026 100 Y HN 0.106 nan 8.280 nan 0.000 0.549 101 A N 0.449 123.252 122.820 -0.028 0.000 2.855 101 A HA 0.388 4.707 4.320 -0.002 0.000 0.313 101 A C -2.141 175.368 177.584 -0.125 0.000 1.173 101 A CA -1.179 50.811 52.037 -0.078 0.000 0.753 101 A CB 0.501 19.456 19.000 -0.075 0.000 1.200 101 A HN -0.061 nan 8.150 nan 0.000 0.442 102 P HA -0.222 nan 4.420 nan 0.000 0.216 102 P C 0.812 178.037 177.300 -0.126 0.000 1.153 102 P CA 1.575 64.585 63.100 -0.151 0.000 0.848 102 P CB 0.076 31.703 31.700 -0.122 0.000 0.787 103 E N -0.098 120.043 120.200 -0.098 0.000 2.533 103 E HA 0.093 4.442 4.350 -0.002 0.000 0.201 103 E C 1.388 177.933 176.600 -0.092 0.000 1.097 103 E CA 0.576 56.927 56.400 -0.083 0.000 0.887 103 E CB -0.612 29.043 29.700 -0.075 0.000 0.855 103 E HN 0.180 nan 8.360 nan 0.000 0.540 104 A N 0.983 123.736 122.820 -0.112 0.000 2.430 104 A HA 0.397 4.715 4.320 -0.002 0.000 0.243 104 A C 1.098 178.607 177.584 -0.126 0.000 1.254 104 A CA 0.034 52.005 52.037 -0.111 0.000 0.914 104 A CB 0.279 19.211 19.000 -0.112 0.000 0.998 104 A HN 0.293 nan 8.150 nan 0.000 0.515 105 G N -1.551 107.165 108.800 -0.140 0.000 2.588 105 G HA2 0.548 4.507 3.960 -0.002 0.000 0.281 105 G HA3 0.548 4.507 3.960 -0.002 0.000 0.281 105 G C 0.812 175.637 174.900 -0.124 0.000 1.236 105 G CA 0.153 45.154 45.100 -0.164 0.000 0.969 105 G HN 1.433 nan 8.290 nan 0.000 0.504 106 G N -0.672 108.034 108.800 -0.157 0.000 2.575 106 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.267 106 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.267 106 G C 1.507 176.387 174.900 -0.032 0.000 1.264 106 G CA 1.097 46.077 45.100 -0.201 0.000 0.935 106 G HN 1.815 nan 8.290 nan 0.000 0.568 107 S N -0.554 115.223 115.700 0.130 0.000 2.472 107 S HA 0.260 4.729 4.470 -0.002 0.000 0.213 107 S C 2.370 177.014 174.600 0.073 0.000 1.064 107 S CA 3.699 62.046 58.200 0.246 0.000 1.144 107 S CB -0.686 62.714 63.200 0.333 0.000 1.085 107 S HN 2.887 nan 8.310 nan 0.000 0.405 108 G N -0.405 108.417 108.800 0.037 0.000 2.421 108 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.188 108 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.188 108 G C 0.861 175.740 174.900 -0.035 0.000 1.001 108 G CA 0.265 45.352 45.100 -0.021 0.000 0.693 108 G HN 0.517 nan 8.290 nan 0.000 0.479 109 I N 2.240 122.784 120.570 -0.043 0.000 2.286 109 I HA 0.000 4.169 4.170 -0.002 0.000 0.245 109 I C 0.591 176.644 176.117 -0.107 0.000 1.104 109 I CA 1.578 62.819 61.300 -0.098 0.000 1.397 109 I CB -0.483 37.397 38.000 -0.199 0.000 1.072 109 I HN 0.196 nan 8.210 nan 0.000 0.417 110 P HA -0.185 nan 4.420 nan 0.000 0.218 110 P C 1.335 178.631 177.300 -0.006 0.000 1.149 110 P CA 1.522 64.613 63.100 -0.015 0.000 0.817 110 P CB 0.136 31.874 31.700 0.063 0.000 0.785 111 E N 0.268 120.460 120.200 -0.014 0.000 2.107 111 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 111 E C 2.086 178.671 176.600 -0.026 0.000 0.982 111 E CA 0.825 57.214 56.400 -0.018 0.000 0.809 111 E CB -0.947 28.735 29.700 -0.030 0.000 0.756 111 E HN 0.216 nan 8.360 nan 0.000 0.459 112 I N 0.354 120.901 120.570 -0.038 0.000 2.617 112 I HA -0.140 4.029 4.170 -0.002 0.000 0.256 112 I C 2.022 178.112 176.117 -0.044 0.000 1.167 112 I CA 0.728 62.003 61.300 -0.042 0.000 1.469 112 I CB -0.230 37.738 38.000 -0.053 0.000 1.098 112 I HN 0.152 nan 8.210 nan 0.000 0.436 113 E N 1.125 121.297 120.200 -0.048 0.000 2.077 113 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 113 E C 2.314 178.902 176.600 -0.020 0.000 0.989 113 E CA 1.288 57.659 56.400 -0.049 0.000 0.800 113 E CB -0.251 29.428 29.700 -0.035 0.000 0.746 113 E HN 0.575 nan 8.360 nan 0.000 0.452 114 G N 1.237 110.035 108.800 -0.004 0.000 2.446 114 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 114 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 114 G C 1.680 176.590 174.900 0.017 0.000 1.168 114 G CA 0.916 46.023 45.100 0.012 0.000 0.771 114 G HN 0.355 nan 8.290 nan 0.000 0.551 115 A N 0.169 122.996 122.820 0.011 0.000 2.139 115 A HA 0.089 4.407 4.320 -0.002 0.000 0.221 115 A C 2.312 179.930 177.584 0.057 0.000 1.159 115 A CA 1.152 53.205 52.037 0.027 0.000 0.662 115 A CB -0.283 18.725 19.000 0.014 0.000 0.796 115 A HN 0.397 nan 8.150 nan 0.000 0.463 116 L N -1.047 120.193 121.223 0.029 0.000 2.446 116 L HA 0.022 4.360 4.340 -0.002 0.000 0.219 116 L C 1.630 178.521 176.870 0.034 0.000 1.116 116 L CA 0.472 55.327 54.840 0.025 0.000 0.844 116 L CB -0.089 41.915 42.059 -0.092 0.000 0.970 116 L HN 0.299 nan 8.230 nan 0.000 0.457 117 E N -0.369 119.856 120.200 0.041 0.000 2.463 117 E HA -0.004 4.344 4.350 -0.002 0.000 0.193 117 E C -0.566 176.084 176.600 0.083 0.000 1.041 117 E CA 0.043 56.477 56.400 0.056 0.000 0.879 117 E CB 0.166 29.893 29.700 0.045 0.000 0.997 117 E HN 0.325 nan 8.360 nan 0.000 0.478 118 D N 1.720 122.179 120.400 0.098 0.000 2.803 118 D HA -0.178 4.460 4.640 -0.002 0.000 0.233 118 D C 0.261 176.592 176.300 0.052 0.000 1.182 118 D CA 0.518 54.564 54.000 0.076 0.000 0.726 118 D CB -0.491 40.355 40.800 0.077 0.000 0.987 118 D HN 0.309 nan 8.370 nan 0.000 0.412 119 Q N -0.331 119.494 119.800 0.042 0.000 2.036 119 Q HA 0.116 4.455 4.340 -0.002 0.000 0.208 119 Q C 0.144 176.159 176.000 0.025 0.000 0.770 119 Q CA -0.020 55.802 55.803 0.031 0.000 0.992 119 Q CB 1.477 30.231 28.738 0.028 0.000 1.209 119 Q HN 0.225 nan 8.270 nan 0.000 0.445 120 R N 0.873 121.387 120.500 0.024 0.000 2.604 120 R HA 0.506 4.845 4.340 -0.002 0.000 0.270 120 R C -2.786 173.525 176.300 0.018 0.000 1.052 120 R CA -1.606 54.503 56.100 0.015 0.000 0.902 120 R CB 1.304 31.607 30.300 0.005 0.000 1.233 120 R HN -0.066 nan 8.270 nan 0.000 0.455 121 P HA 0.349 nan 4.420 nan 0.000 0.279 121 P C -0.473 176.817 177.300 -0.018 0.000 1.252 121 P CA -0.629 62.485 63.100 0.024 0.000 0.811 121 P CB 0.846 32.572 31.700 0.044 0.000 1.035 122 V N 2.389 122.296 119.914 -0.011 0.000 2.204 122 V HA 0.251 4.370 4.120 -0.002 0.000 0.264 122 V C 0.937 176.895 176.094 -0.226 0.000 1.106 122 V CA -0.498 61.768 62.300 -0.056 0.000 0.947 122 V CB -0.422 31.421 31.823 0.033 0.000 1.164 122 V HN 0.413 nan 8.190 nan 0.000 0.461 123 R N 3.957 124.186 120.500 -0.452 0.000 4.559 123 R HA -0.002 4.336 4.340 -0.002 0.000 0.177 123 R C 1.580 177.147 176.300 -1.222 0.000 1.875 123 R CA -0.142 55.234 56.100 -1.206 0.000 1.509 123 R CB -0.086 29.722 30.300 -0.821 0.000 1.395 123 R HN 0.946 nan 8.270 nan 0.000 0.830 124 W N 1.484 122.242 121.300 -0.904 0.000 2.318 124 W HA -0.276 4.382 4.660 -0.002 0.000 0.313 124 W C 0.890 177.156 176.519 -0.421 0.000 1.221 124 W CA 1.068 58.123 57.345 -0.484 0.000 1.266 124 W CB -1.326 28.018 29.460 -0.192 0.000 1.150 124 W HN 0.497 nan 8.180 nan 0.000 0.496 125 W N 1.714 122.521 121.300 -0.821 0.000 2.389 125 W HA -0.041 4.617 4.660 -0.002 0.000 0.267 125 W C 2.043 178.433 176.519 -0.216 0.000 1.219 125 W CA 1.589 58.528 57.345 -0.675 0.000 1.189 125 W CB -1.254 27.672 29.460 -0.891 0.000 1.129 125 W HN -0.136 nan 8.180 nan 0.000 0.581 126 R N 0.371 120.513 120.500 -0.597 0.000 2.064 126 R HA 0.050 4.388 4.340 -0.002 0.000 0.210 126 R C 2.263 178.469 176.300 -0.157 0.000 1.221 126 R CA 0.990 56.930 56.100 -0.267 0.000 1.055 126 R CB -0.845 29.264 30.300 -0.318 0.000 0.946 126 R HN 0.121 nan 8.270 nan 0.000 0.459 127 V N 2.790 122.576 119.914 -0.213 0.000 2.324 127 V HA -0.269 3.849 4.120 -0.002 0.000 0.250 127 V C 2.536 178.609 176.094 -0.036 0.000 1.060 127 V CA 1.718 63.948 62.300 -0.116 0.000 1.042 127 V CB -0.717 31.020 31.823 -0.142 0.000 0.650 127 V HN 0.278 nan 8.190 nan 0.000 0.450 128 L N 0.573 121.794 121.223 -0.004 0.000 1.951 128 L HA -0.169 4.170 4.340 -0.002 0.000 0.222 128 L C 0.596 177.508 176.870 0.069 0.000 1.078 128 L CA 2.684 57.543 54.840 0.031 0.000 0.778 128 L CB -2.269 39.837 42.059 0.078 0.000 0.893 128 L HN 0.385 nan 8.230 nan 0.000 0.436 129 P HA -0.087 nan 4.420 nan 0.000 0.221 129 P C 1.895 179.371 177.300 0.293 0.000 1.150 129 P CA 1.187 64.440 63.100 0.255 0.000 0.800 129 P CB 0.138 31.979 31.700 0.235 0.000 0.787 130 V N 0.976 120.957 119.914 0.111 0.000 2.270 130 V HA -0.192 3.926 4.120 -0.002 0.000 0.245 130 V C 2.838 178.956 176.094 0.041 0.000 1.043 130 V CA 2.186 64.512 62.300 0.044 0.000 1.014 130 V CB -1.080 30.727 31.823 -0.027 0.000 0.645 130 V HN 0.079 nan 8.190 nan 0.000 0.447 131 K N -0.131 120.281 120.400 0.020 0.000 2.097 131 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 131 K C 1.870 178.503 176.600 0.054 0.000 1.049 131 K CA 1.623 57.904 56.287 -0.011 0.000 0.933 131 K CB -0.599 31.868 32.500 -0.056 0.000 0.717 131 K HN 0.376 nan 8.250 nan 0.000 0.442 132 F N -0.170 119.746 119.950 -0.057 0.000 1.997 132 F HA -0.179 4.346 4.527 -0.003 0.000 0.296 132 F C 1.647 177.451 175.800 0.006 0.000 1.160 132 F CA 1.827 59.795 58.000 -0.054 0.000 1.176 132 F CB -0.494 38.362 39.000 -0.241 0.000 0.964 132 F HN -0.002 nan 8.300 nan 0.000 0.484 133 F N 0.904 120.996 119.950 0.237 0.000 2.161 133 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 133 F C 2.663 178.428 175.800 -0.058 0.000 1.089 133 F CA 1.415 59.467 58.000 0.086 0.000 1.282 133 F CB -1.494 37.632 39.000 0.210 0.000 1.010 133 F HN 0.130 nan 8.300 nan 0.000 0.485 134 G N -0.525 108.304 108.800 0.048 0.000 2.422 134 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.218 134 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.218 134 G C 2.030 176.890 174.900 -0.067 0.000 1.140 134 G CA 0.788 45.801 45.100 -0.144 0.000 0.775 134 G HN 0.513 nan 8.290 nan 0.000 0.545 135 G N 0.826 109.647 108.800 0.035 0.000 2.394 135 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.214 135 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.214 135 G C 1.679 176.622 174.900 0.072 0.000 1.176 135 G CA 0.771 45.948 45.100 0.128 0.000 0.786 135 G HN 0.285 nan 8.290 nan 0.000 0.533 136 L N 1.806 122.983 121.223 -0.075 0.000 2.054 136 L HA -0.146 4.193 4.340 -0.002 0.000 0.220 136 L C 2.874 179.720 176.870 -0.040 0.000 1.081 136 L CA 2.194 56.870 54.840 -0.272 0.000 0.780 136 L CB -1.094 40.836 42.059 -0.214 0.000 0.893 136 L HN 0.246 nan 8.230 nan 0.000 0.438 137 G N -2.123 106.714 108.800 0.062 0.000 2.511 137 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.216 137 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.216 137 G C 1.469 176.425 174.900 0.093 0.000 1.218 137 G CA 1.760 46.946 45.100 0.143 0.000 0.788 137 G HN 0.502 nan 8.290 nan 0.000 0.560 138 T N -0.548 114.032 114.554 0.043 0.000 2.833 138 T HA -0.002 4.347 4.350 -0.002 0.000 0.269 138 T C 2.220 176.953 174.700 0.054 0.000 1.054 138 T CA 1.023 63.151 62.100 0.047 0.000 1.135 138 T CB -0.133 68.724 68.868 -0.017 0.000 0.869 138 T HN -0.003 nan 8.240 nan 0.000 0.466 139 L N 1.650 122.897 121.223 0.040 0.000 2.162 139 L HA 0.369 4.708 4.340 -0.002 0.000 0.205 139 L C 2.880 179.758 176.870 0.012 0.000 1.086 139 L CA 1.483 56.341 54.840 0.030 0.000 0.778 139 L CB -1.596 40.477 42.059 0.023 0.000 0.928 139 L HN 0.473 nan 8.230 nan 0.000 0.446 140 G N -0.923 107.877 108.800 0.000 0.000 2.422 140 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 140 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 140 G C 1.455 176.385 174.900 0.050 0.000 1.140 140 G CA 0.606 45.720 45.100 0.023 0.000 0.775 140 G HN 0.495 nan 8.290 nan 0.000 0.545 141 G N -0.138 108.700 108.800 0.063 0.000 2.776 141 G HA2 0.364 4.322 3.960 -0.002 0.000 0.209 141 G HA3 0.364 4.322 3.960 -0.002 0.000 0.209 141 G C 1.132 176.061 174.900 0.050 0.000 1.145 141 G CA 0.491 45.628 45.100 0.061 0.000 0.791 141 G HN 1.388 nan 8.290 nan 0.000 0.530 142 G N -0.216 108.614 108.800 0.050 0.000 2.289 142 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.280 142 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.280 142 G C 0.257 175.190 174.900 0.055 0.000 1.089 142 G CA 0.289 45.420 45.100 0.052 0.000 0.939 142 G HN 0.430 nan 8.290 nan 0.000 0.499 143 M N -0.797 118.840 119.600 0.062 0.000 2.283 143 M HA 0.386 4.865 4.480 -0.002 0.000 0.314 143 M C 1.192 177.537 176.300 0.075 0.000 1.153 143 M CA -0.679 54.665 55.300 0.073 0.000 1.084 143 M CB 1.429 34.085 32.600 0.093 0.000 1.468 143 M HN -0.075 nan 8.290 nan 0.000 0.474 144 V N 3.979 123.945 119.914 0.086 0.000 1.956 144 V HA 0.148 4.267 4.120 -0.002 0.000 0.248 144 V C -0.239 175.919 176.094 0.107 0.000 1.615 144 V CA 0.406 62.757 62.300 0.085 0.000 1.558 144 V CB -1.800 30.079 31.823 0.094 0.000 1.529 144 V HN 0.506 nan 8.190 nan 0.000 0.505 145 L N 0.956 122.234 121.223 0.091 0.000 2.409 145 L HA 0.847 5.186 4.340 -0.002 0.000 0.255 145 L C 0.654 177.564 176.870 0.067 0.000 1.027 145 L CA -0.612 54.299 54.840 0.118 0.000 0.834 145 L CB 1.914 44.057 42.059 0.139 0.000 1.426 145 L HN 0.384 nan 8.230 nan 0.000 0.411 146 G N -0.329 108.518 108.800 0.078 0.000 2.557 146 G HA2 0.483 4.441 3.960 -0.002 0.000 0.302 146 G HA3 0.483 4.441 3.960 -0.002 0.000 0.302 146 G C 0.228 175.137 174.900 0.015 0.000 1.311 146 G CA -0.441 44.674 45.100 0.024 0.000 1.030 146 G HN 0.658 nan 8.290 nan 0.000 0.509 147 R N -0.852 119.616 120.500 -0.054 0.000 2.189 147 R HA 0.063 4.402 4.340 -0.002 0.000 0.203 147 R C 2.375 178.518 176.300 -0.263 0.000 1.012 147 R CA 0.913 56.956 56.100 -0.095 0.000 1.015 147 R CB 0.101 30.357 30.300 -0.073 0.000 0.938 147 R HN 0.626 nan 8.270 nan 0.000 0.472 148 E N 0.380 120.380 120.200 -0.332 0.000 2.097 148 E HA -0.172 4.176 4.350 -0.002 0.000 0.196 148 E C 1.919 178.368 176.600 -0.251 0.000 1.000 148 E CA 1.501 57.662 56.400 -0.398 0.000 0.804 148 E CB -0.759 28.635 29.700 -0.510 0.000 0.740 148 E HN 0.381 nan 8.360 nan 0.000 0.454 149 G N 1.728 110.456 108.800 -0.120 0.000 2.587 149 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 149 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 149 G C -0.727 174.077 174.900 -0.160 0.000 1.240 149 G CA 1.171 46.232 45.100 -0.064 0.000 0.794 149 G HN 0.278 nan 8.290 nan 0.000 0.580 150 P HA -0.185 nan 4.420 nan 0.000 0.217 150 P C 2.443 179.509 177.300 -0.390 0.000 1.162 150 P CA 2.951 65.825 63.100 -0.376 0.000 0.901 150 P CB -0.477 30.808 31.700 -0.691 0.000 0.793 151 T N -3.438 110.857 114.554 -0.431 0.000 2.777 151 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 151 T C 1.841 176.404 174.700 -0.228 0.000 1.040 151 T CA 1.284 63.184 62.100 -0.334 0.000 1.141 151 T CB -1.517 67.150 68.868 -0.334 0.000 0.868 151 T HN -0.132 nan 8.240 nan 0.000 0.444 152 V N 1.833 121.620 119.914 -0.210 0.000 2.343 152 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 152 V C 2.926 178.952 176.094 -0.113 0.000 1.051 152 V CA 2.155 64.371 62.300 -0.140 0.000 1.036 152 V CB -0.915 30.843 31.823 -0.108 0.000 0.654 152 V HN 0.548 nan 8.190 nan 0.000 0.451 153 Q N -0.302 119.426 119.800 -0.120 0.000 1.994 153 Q HA -0.143 4.195 4.340 -0.002 0.000 0.198 153 Q C 2.357 178.294 176.000 -0.104 0.000 0.976 153 Q CA 1.829 57.572 55.803 -0.100 0.000 0.828 153 Q CB -0.153 28.528 28.738 -0.096 0.000 0.894 153 Q HN 0.562 nan 8.270 nan 0.000 0.432 154 I N 0.637 121.130 120.570 -0.128 0.000 2.236 154 I HA -0.308 3.861 4.170 -0.002 0.000 0.249 154 I C 2.213 178.267 176.117 -0.104 0.000 1.102 154 I CA 1.405 62.638 61.300 -0.111 0.000 1.365 154 I CB -0.777 37.140 38.000 -0.137 0.000 1.051 154 I HN 0.457 nan 8.210 nan 0.000 0.420 155 G N 0.380 109.110 108.800 -0.116 0.000 2.433 155 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.216 155 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.216 155 G C 1.689 176.533 174.900 -0.094 0.000 1.186 155 G CA 0.810 45.847 45.100 -0.105 0.000 0.779 155 G HN 0.487 nan 8.290 nan 0.000 0.543 156 G N 1.009 109.758 108.800 -0.084 0.000 2.440 156 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 156 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 156 G C 1.745 176.601 174.900 -0.072 0.000 1.154 156 G CA 1.305 46.362 45.100 -0.072 0.000 0.767 156 G HN 0.451 nan 8.290 nan 0.000 0.552 157 N N 0.697 119.358 118.700 -0.065 0.000 2.036 157 N HA -0.096 4.643 4.740 -0.002 0.000 0.195 157 N C 2.148 177.590 175.510 -0.112 0.000 1.037 157 N CA 1.179 54.203 53.050 -0.044 0.000 0.855 157 N CB -0.341 38.140 38.487 -0.011 0.000 1.033 157 N HN 0.376 nan 8.380 nan 0.000 0.423 158 I N -0.023 120.474 120.570 -0.122 0.000 2.399 158 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 158 I C 2.212 178.212 176.117 -0.196 0.000 1.146 158 I CA 1.243 62.440 61.300 -0.172 0.000 1.412 158 I CB -0.649 37.270 38.000 -0.135 0.000 1.076 158 I HN 0.236 nan 8.210 nan 0.000 0.432 159 G N 0.478 109.189 108.800 -0.148 0.000 2.421 159 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.217 159 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.217 159 G C 1.770 176.585 174.900 -0.141 0.000 1.143 159 G CA 0.403 45.424 45.100 -0.131 0.000 0.784 159 G HN 0.201 nan 8.290 nan 0.000 0.541 160 R N 0.111 120.519 120.500 -0.153 0.000 2.075 160 R HA 0.208 4.546 4.340 -0.002 0.000 0.226 160 R C 2.446 178.549 176.300 -0.329 0.000 1.114 160 R CA 1.360 57.381 56.100 -0.132 0.000 0.972 160 R CB -0.744 29.551 30.300 -0.008 0.000 0.869 160 R HN 0.340 nan 8.270 nan 0.000 0.437 161 M N 0.260 119.452 119.600 -0.681 0.000 2.089 161 M HA -0.207 4.272 4.480 -0.002 0.000 0.257 161 M C 1.619 177.598 176.300 -0.535 0.000 1.071 161 M CA 2.541 57.136 55.300 -1.176 0.000 1.096 161 M CB -0.099 31.781 32.600 -1.200 0.000 1.330 161 M HN 0.120 nan 8.290 nan 0.000 0.403 162 V N -1.290 118.448 119.914 -0.293 0.000 3.041 162 V HA -0.121 3.997 4.120 -0.002 0.000 0.260 162 V C 2.141 178.238 176.094 0.005 0.000 1.105 162 V CA 1.195 63.443 62.300 -0.087 0.000 1.125 162 V CB -1.271 30.467 31.823 -0.142 0.000 0.730 162 V HN 0.628 nan 8.190 nan 0.000 0.479 163 L N 0.782 121.976 121.223 -0.048 0.000 2.109 163 L HA 0.036 4.374 4.340 -0.002 0.000 0.207 163 L C 2.046 178.961 176.870 0.075 0.000 1.086 163 L CA 2.033 56.884 54.840 0.018 0.000 0.760 163 L CB -0.568 41.488 42.059 -0.004 0.000 0.910 163 L HN 0.190 nan 8.230 nan 0.000 0.437 164 D N 0.021 120.452 120.400 0.052 0.000 2.084 164 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 164 D C 2.165 178.540 176.300 0.126 0.000 0.981 164 D CA 1.701 55.781 54.000 0.134 0.000 0.841 164 D CB -0.271 40.703 40.800 0.289 0.000 0.997 164 D HN 0.315 nan 8.370 nan 0.000 0.454 165 I N -0.318 120.302 120.570 0.083 0.000 2.623 165 I HA -0.228 3.940 4.170 -0.002 0.000 0.261 165 I C 1.069 177.193 176.117 0.011 0.000 1.204 165 I CA 1.008 62.349 61.300 0.068 0.000 1.444 165 I CB -0.046 37.979 38.000 0.042 0.000 1.094 165 I HN -0.053 nan 8.210 nan 0.000 0.451 166 F N -0.558 119.389 119.950 -0.004 0.000 2.698 166 F HA 0.280 4.806 4.527 -0.002 0.000 0.304 166 F C 1.064 176.872 175.800 0.014 0.000 1.108 166 F CA -0.501 57.504 58.000 0.008 0.000 1.263 166 F CB 0.084 39.090 39.000 0.010 0.000 1.013 166 F HN -0.259 nan 8.300 nan 0.000 0.532 167 R N 0.796 121.378 120.500 0.136 0.000 3.538 167 R HA -0.225 4.114 4.340 -0.002 0.000 0.252 167 R C -0.162 176.194 176.300 0.093 0.000 1.050 167 R CA 0.215 56.371 56.100 0.093 0.000 0.699 167 R CB -1.944 28.389 30.300 0.054 0.000 1.066 167 R HN 0.337 nan 8.270 nan 0.000 0.477 168 L N 0.746 122.037 121.223 0.113 0.000 2.540 168 L HA -0.007 4.331 4.340 -0.002 0.000 0.276 168 L C 1.040 177.938 176.870 0.047 0.000 1.212 168 L CA 0.770 55.658 54.840 0.081 0.000 0.893 168 L CB 0.393 42.493 42.059 0.068 0.000 1.138 168 L HN 0.117 nan 8.230 nan 0.000 0.491 169 K N 2.828 123.249 120.400 0.036 0.000 2.110 169 K HA 0.631 4.949 4.320 -0.002 0.000 0.263 169 K C -0.126 176.477 176.600 0.006 0.000 0.975 169 K CA 0.199 56.498 56.287 0.020 0.000 0.895 169 K CB 1.380 33.892 32.500 0.021 0.000 1.060 169 K HN 0.760 nan 8.250 nan 0.000 0.448 170 G N 2.822 111.618 108.800 -0.007 0.000 2.650 170 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.686 170 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.686 170 G C 0.025 174.892 174.900 -0.055 0.000 1.205 170 G CA -0.427 44.662 45.100 -0.019 0.000 0.781 170 G HN 0.714 nan 8.290 nan 0.000 0.648 171 D N -0.098 120.258 120.400 -0.072 0.000 2.116 171 D HA -0.101 4.538 4.640 -0.002 0.000 0.193 171 D C 2.051 178.278 176.300 -0.122 0.000 0.998 171 D CA 1.769 55.680 54.000 -0.149 0.000 0.836 171 D CB -0.020 40.739 40.800 -0.069 0.000 0.951 171 D HN 0.687 nan 8.370 nan 0.000 0.449 172 E N 0.053 120.238 120.200 -0.025 0.000 2.013 172 E HA -0.248 4.101 4.350 -0.002 0.000 0.202 172 E C 2.016 178.617 176.600 0.003 0.000 1.018 172 E CA 1.386 57.794 56.400 0.013 0.000 0.834 172 E CB -0.139 29.573 29.700 0.021 0.000 0.770 172 E HN 0.190 nan 8.360 nan 0.000 0.459 173 A N 1.382 124.195 122.820 -0.010 0.000 1.869 173 A HA -0.306 4.012 4.320 -0.002 0.000 0.218 173 A C 2.208 179.779 177.584 -0.022 0.000 1.203 173 A CA 2.208 54.237 52.037 -0.012 0.000 0.638 173 A CB -0.894 18.100 19.000 -0.010 0.000 0.831 173 A HN 0.326 nan 8.150 nan 0.000 0.450 174 R N -1.482 118.984 120.500 -0.057 0.000 2.154 174 R HA -0.235 4.103 4.340 -0.002 0.000 0.248 174 R C 2.022 178.305 176.300 -0.028 0.000 1.155 174 R CA 2.194 58.250 56.100 -0.074 0.000 0.979 174 R CB -0.378 29.835 30.300 -0.144 0.000 0.869 174 R HN 0.858 nan 8.270 nan 0.000 0.452 175 H N -1.966 117.083 119.070 -0.036 0.000 2.306 175 H HA 0.026 4.580 4.556 -0.003 0.000 0.307 175 H C 2.040 177.332 175.328 -0.061 0.000 1.061 175 H CA 1.255 57.270 56.048 -0.054 0.000 1.359 175 H CB 0.124 29.843 29.762 -0.071 0.000 1.407 175 H HN 0.129 nan 8.280 nan 0.000 0.517 176 T N 1.418 116.026 114.554 0.091 0.000 2.597 176 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 176 T C 2.081 176.776 174.700 -0.008 0.000 1.053 176 T CA 1.293 63.404 62.100 0.020 0.000 1.165 176 T CB -0.374 68.501 68.868 0.012 0.000 0.863 176 T HN 0.178 nan 8.240 nan 0.000 0.427 177 L N 0.162 121.376 121.223 -0.015 0.000 2.141 177 L HA -0.028 4.311 4.340 -0.002 0.000 0.209 177 L C 2.464 179.307 176.870 -0.045 0.000 1.094 177 L CA 0.779 55.593 54.840 -0.043 0.000 0.763 177 L CB -0.548 41.476 42.059 -0.057 0.000 0.908 177 L HN 0.253 nan 8.230 nan 0.000 0.437 178 L N -0.013 121.197 121.223 -0.022 0.000 2.141 178 L HA -0.094 4.244 4.340 -0.002 0.000 0.209 178 L C 2.547 179.392 176.870 -0.042 0.000 1.094 178 L CA 1.698 56.523 54.840 -0.025 0.000 0.763 178 L CB -0.446 41.619 42.059 0.011 0.000 0.908 178 L HN 0.126 nan 8.230 nan 0.000 0.437 179 A N -1.163 121.633 122.820 -0.041 0.000 1.832 179 A HA -0.184 4.135 4.320 -0.002 0.000 0.214 179 A C 2.383 179.926 177.584 -0.069 0.000 1.204 179 A CA 2.072 54.069 52.037 -0.067 0.000 0.606 179 A CB -1.467 17.487 19.000 -0.077 0.000 0.849 179 A HN 0.528 nan 8.150 nan 0.000 0.445 180 T N -1.457 113.061 114.554 -0.061 0.000 2.721 180 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 180 T C 1.830 176.487 174.700 -0.072 0.000 1.038 180 T CA 2.351 64.413 62.100 -0.064 0.000 1.145 180 T CB -1.041 67.794 68.868 -0.055 0.000 0.858 180 T HN 0.516 nan 8.240 nan 0.000 0.459 181 G N 0.948 109.704 108.800 -0.074 0.000 2.421 181 G HA2 0.097 4.055 3.960 -0.002 0.000 0.216 181 G HA3 0.097 4.055 3.960 -0.002 0.000 0.216 181 G C 2.030 176.882 174.900 -0.080 0.000 1.171 181 G CA 0.993 46.044 45.100 -0.082 0.000 0.775 181 G HN 0.820 nan 8.290 nan 0.000 0.543 182 A N 1.136 123.913 122.820 -0.073 0.000 1.908 182 A HA 0.213 4.531 4.320 -0.002 0.000 0.218 182 A C 2.788 180.342 177.584 -0.051 0.000 1.181 182 A CA 2.402 54.401 52.037 -0.064 0.000 0.627 182 A CB -0.784 18.181 19.000 -0.059 0.000 0.818 182 A HN 0.755 nan 8.150 nan 0.000 0.445 183 A N -0.106 122.683 122.820 -0.052 0.000 1.832 183 A HA 0.186 4.504 4.320 -0.002 0.000 0.214 183 A C 2.566 180.108 177.584 -0.071 0.000 1.200 183 A CA 2.292 54.302 52.037 -0.045 0.000 0.610 183 A CB -1.417 17.540 19.000 -0.072 0.000 0.842 183 A HN 1.291 nan 8.150 nan 0.000 0.444 184 A N -0.699 122.074 122.820 -0.079 0.000 1.985 184 A HA -0.120 4.199 4.320 -0.002 0.000 0.223 184 A C 2.355 179.882 177.584 -0.096 0.000 1.189 184 A CA 2.531 54.520 52.037 -0.079 0.000 0.658 184 A CB -1.497 17.461 19.000 -0.070 0.000 0.820 184 A HN 0.908 nan 8.150 nan 0.000 0.464 185 G N -0.913 107.823 108.800 -0.106 0.000 2.394 185 G HA2 -0.034 3.924 3.960 -0.002 0.000 0.215 185 G HA3 -0.034 3.924 3.960 -0.002 0.000 0.215 185 G C 1.503 176.287 174.900 -0.194 0.000 1.165 185 G CA 0.903 45.918 45.100 -0.142 0.000 0.784 185 G HN 0.558 nan 8.290 nan 0.000 0.535 186 L N 0.830 121.952 121.223 -0.168 0.000 2.201 186 L HA 0.217 4.555 4.340 -0.002 0.000 0.212 186 L C 2.980 179.733 176.870 -0.195 0.000 1.105 186 L CA 1.597 56.303 54.840 -0.223 0.000 0.775 186 L CB -0.223 41.755 42.059 -0.136 0.000 0.913 186 L HN 0.243 nan 8.230 nan 0.000 0.440 187 A N 0.048 122.785 122.820 -0.139 0.000 1.821 187 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 187 A C 2.410 179.855 177.584 -0.232 0.000 1.216 187 A CA 1.561 53.523 52.037 -0.125 0.000 0.615 187 A CB -1.495 17.446 19.000 -0.099 0.000 0.862 187 A HN 0.490 nan 8.150 nan 0.000 0.450 188 A N -0.623 122.050 122.820 -0.245 0.000 2.225 188 A HA 0.006 4.325 4.320 -0.002 0.000 0.222 188 A C 2.146 179.425 177.584 -0.508 0.000 1.170 188 A CA 2.307 54.121 52.037 -0.371 0.000 0.672 188 A CB -0.876 18.042 19.000 -0.136 0.000 0.802 188 A HN 1.262 nan 8.150 nan 0.000 0.481 189 A N -2.469 120.068 122.820 -0.470 0.000 2.081 189 A HA 0.409 4.727 4.320 -0.002 0.000 0.214 189 A C 1.313 178.502 177.584 -0.658 0.000 1.158 189 A CA 1.007 52.678 52.037 -0.611 0.000 0.724 189 A CB -0.112 18.369 19.000 -0.866 0.000 0.826 189 A HN 0.584 nan 8.150 nan 0.000 0.463 190 F N -2.067 117.742 119.950 -0.236 0.000 2.915 190 F HA 0.270 4.795 4.527 -0.003 0.000 0.347 190 F C 0.630 176.284 175.800 -0.244 0.000 1.104 190 F CA -0.245 57.652 58.000 -0.171 0.000 1.126 190 F CB 0.531 39.474 39.000 -0.094 0.000 1.145 190 F HN 0.149 nan 8.300 nan 0.000 0.541 191 N N 2.200 120.734 118.700 -0.277 0.000 2.727 191 N HA -0.211 4.528 4.740 -0.002 0.000 0.251 191 N C -0.431 175.056 175.510 -0.039 0.000 1.040 191 N CA 0.777 53.706 53.050 -0.202 0.000 0.712 191 N CB -0.812 37.664 38.487 -0.019 0.000 0.912 191 N HN 0.396 nan 8.380 nan 0.000 0.545 192 A N 0.880 123.684 122.820 -0.026 0.000 3.218 192 A HA 0.419 4.738 4.320 -0.002 0.000 0.321 192 A C -0.684 176.885 177.584 -0.025 0.000 1.012 192 A CA -0.630 51.407 52.037 0.000 0.000 0.948 192 A CB 0.719 19.745 19.000 0.043 0.000 1.050 192 A HN 0.268 nan 8.150 nan 0.000 0.492 193 P HA -0.270 nan 4.420 nan 0.000 0.218 193 P C 1.522 178.766 177.300 -0.094 0.000 1.154 193 P CA 1.249 64.316 63.100 -0.056 0.000 0.872 193 P CB 0.157 31.851 31.700 -0.011 0.000 0.790 194 L N -0.831 120.357 121.223 -0.057 0.000 2.027 194 L HA -0.110 4.229 4.340 -0.002 0.000 0.206 194 L C 2.925 179.759 176.870 -0.061 0.000 1.074 194 L CA 1.526 56.323 54.840 -0.072 0.000 0.745 194 L CB -1.248 40.797 42.059 -0.024 0.000 0.898 194 L HN -0.049 nan 8.230 nan 0.000 0.433 195 A N 0.511 123.314 122.820 -0.028 0.000 1.917 195 A HA -0.181 4.137 4.320 -0.002 0.000 0.219 195 A C 2.377 179.980 177.584 0.031 0.000 1.182 195 A CA 1.887 53.925 52.037 0.002 0.000 0.633 195 A CB -1.348 17.647 19.000 -0.008 0.000 0.819 195 A HN 0.464 nan 8.150 nan 0.000 0.448 196 G N 0.381 109.177 108.800 -0.007 0.000 2.514 196 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.217 196 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.217 196 G C 1.512 176.412 174.900 0.000 0.000 1.198 196 G CA 1.386 46.487 45.100 0.002 0.000 0.780 196 G HN 0.533 nan 8.290 nan 0.000 0.565 197 I N 0.396 120.894 120.570 -0.120 0.000 2.226 197 I HA -0.116 4.052 4.170 -0.002 0.000 0.245 197 I C 2.612 178.688 176.117 -0.068 0.000 1.100 197 I CA 0.497 61.694 61.300 -0.171 0.000 1.374 197 I CB -0.314 37.450 38.000 -0.394 0.000 1.057 197 I HN 0.065 nan 8.210 nan 0.000 0.413 198 L N -0.123 121.088 121.223 -0.021 0.000 2.131 198 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 198 L C 2.556 179.493 176.870 0.112 0.000 1.092 198 L CA 1.856 56.715 54.840 0.032 0.000 0.759 198 L CB -0.902 41.181 42.059 0.041 0.000 0.903 198 L HN 0.279 nan 8.230 nan 0.000 0.435 199 F N 0.622 120.553 119.950 -0.033 0.000 2.146 199 F HA -0.185 4.341 4.527 -0.003 0.000 0.298 199 F C 2.305 178.092 175.800 -0.021 0.000 1.096 199 F CA 0.960 58.960 58.000 -0.001 0.000 1.275 199 F CB -0.253 38.754 39.000 0.011 0.000 1.008 199 F HN -0.077 nan 8.300 nan 0.000 0.480 200 I N 1.118 121.591 120.570 -0.162 0.000 2.179 200 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 200 I C 2.013 177.997 176.117 -0.222 0.000 1.088 200 I CA 1.202 62.347 61.300 -0.257 0.000 1.357 200 I CB -0.610 37.300 38.000 -0.150 0.000 1.051 200 I HN 0.203 nan 8.210 nan 0.000 0.409 201 I N -1.643 118.849 120.570 -0.130 0.000 3.764 201 I HA 0.115 4.284 4.170 -0.002 0.000 0.312 201 I C 1.177 177.242 176.117 -0.086 0.000 1.340 201 I CA 0.787 62.027 61.300 -0.101 0.000 1.195 201 I CB -0.779 37.188 38.000 -0.056 0.000 1.068 201 I HN 0.434 nan 8.210 nan 0.000 0.421 202 E N 1.281 121.415 120.200 -0.112 0.000 2.576 202 E HA -0.012 4.336 4.350 -0.002 0.000 0.214 202 E C 1.231 177.765 176.600 -0.109 0.000 0.859 202 E CA 0.285 56.644 56.400 -0.067 0.000 1.399 202 E CB 0.690 30.412 29.700 0.037 0.000 1.374 202 E HN 0.486 nan 8.360 nan 0.000 0.718 203 E N -0.999 119.043 120.200 -0.263 0.000 2.640 203 E HA 0.108 4.457 4.350 -0.002 0.000 0.197 203 E C 1.419 177.784 176.600 -0.391 0.000 0.925 203 E CA 0.092 56.320 56.400 -0.287 0.000 1.604 203 E CB 0.278 29.877 29.700 -0.169 0.000 1.769 203 E HN 0.017 nan 8.360 nan 0.000 0.965 204 M N 1.537 120.807 119.600 -0.550 0.000 2.102 204 M HA 0.127 4.606 4.480 -0.002 0.000 0.259 204 M C 0.859 177.007 176.300 -0.254 0.000 1.083 204 M CA 1.081 56.141 55.300 -0.401 0.000 1.141 204 M CB -1.206 31.138 32.600 -0.427 0.000 1.318 204 M HN 0.070 nan 8.290 nan 0.000 0.421 205 R N 1.752 122.106 120.500 -0.243 0.000 2.619 205 R HA 0.030 4.369 4.340 -0.002 0.000 0.268 205 R C -2.492 173.686 176.300 -0.202 0.000 0.990 205 R CA -0.951 55.015 56.100 -0.223 0.000 1.092 205 R CB -1.411 28.763 30.300 -0.210 0.000 0.935 205 R HN 0.042 nan 8.270 nan 0.000 0.415 206 P HA -0.097 nan 4.420 nan 0.000 0.253 206 P C -0.300 176.912 177.300 -0.146 0.000 1.170 206 P CA 0.474 63.495 63.100 -0.131 0.000 0.806 206 P CB 0.498 32.097 31.700 -0.169 0.000 0.775 207 Q N 2.204 121.891 119.800 -0.189 0.000 2.437 207 Q HA -0.050 4.289 4.340 -0.002 0.000 0.210 207 Q C 0.455 175.977 176.000 -0.798 0.000 0.972 207 Q CA 1.634 57.130 55.803 -0.512 0.000 0.903 207 Q CB -0.207 28.085 28.738 -0.744 0.000 0.967 207 Q HN 0.479 nan 8.270 nan 0.000 0.486 208 F N -1.523 118.416 119.950 -0.018 0.000 2.747 208 F HA 0.254 4.779 4.527 -0.002 0.000 0.305 208 F C 0.622 176.434 175.800 0.019 0.000 1.065 208 F CA -0.511 57.491 58.000 0.003 0.000 1.230 208 F CB 0.285 39.287 39.000 0.004 0.000 1.027 208 F HN -0.136 nan 8.300 nan 0.000 0.607 209 R N -0.522 120.078 120.500 0.165 0.000 2.720 209 R HA 0.392 4.731 4.340 -0.002 0.000 0.272 209 R C -0.952 175.408 176.300 0.101 0.000 0.991 209 R CA -0.739 55.439 56.100 0.130 0.000 1.010 209 R CB 0.697 31.064 30.300 0.111 0.000 1.141 209 R HN 0.034 nan 8.270 nan 0.000 0.494 210 Y N 1.353 121.661 120.300 0.013 0.000 2.379 210 Y HA 0.230 4.778 4.550 -0.003 0.000 0.337 210 Y C -0.850 175.043 175.900 -0.012 0.000 1.238 210 Y CA 0.495 58.591 58.100 -0.007 0.000 1.405 210 Y CB 1.082 39.545 38.460 0.004 0.000 1.310 210 Y HN 0.784 nan 8.280 nan 0.000 0.569 211 T N 5.472 119.397 114.554 -1.048 0.000 2.893 211 T HA 0.382 4.731 4.350 -0.002 0.000 0.293 211 T C -0.630 173.467 174.700 -1.006 0.000 1.027 211 T CA -0.947 60.671 62.100 -0.803 0.000 0.988 211 T CB 1.212 69.758 68.868 -0.538 0.000 1.043 211 T HN 0.518 nan 8.240 nan 0.000 0.461 212 L N 1.012 121.955 121.223 -0.466 0.000 2.821 212 L HA 0.440 4.779 4.340 -0.002 0.000 0.239 212 L C -0.149 176.669 176.870 -0.087 0.000 1.391 212 L CA -0.146 54.571 54.840 -0.205 0.000 1.231 212 L CB -1.541 40.515 42.059 -0.004 0.000 1.598 212 L HN 0.549 nan 8.230 nan 0.000 0.428 213 I N -0.634 119.849 120.570 -0.145 0.000 2.301 213 I HA 0.225 4.394 4.170 -0.002 0.000 0.292 213 I C 0.817 176.918 176.117 -0.028 0.000 1.046 213 I CA -0.326 60.931 61.300 -0.071 0.000 1.282 213 I CB 0.995 38.926 38.000 -0.115 0.000 1.409 213 I HN 0.303 nan 8.210 nan 0.000 0.484 214 S N 6.273 121.976 115.700 0.005 0.000 2.443 214 S HA 0.264 4.732 4.470 -0.002 0.000 0.284 214 S C 1.268 175.891 174.600 0.038 0.000 1.206 214 S CA -0.474 57.744 58.200 0.029 0.000 1.074 214 S CB 0.154 63.374 63.200 0.033 0.000 0.963 214 S HN 0.572 nan 8.310 nan 0.000 0.501 215 I N 5.000 125.603 120.570 0.056 0.000 2.163 215 I HA -0.207 3.961 4.170 -0.002 0.000 0.243 215 I C 2.606 178.824 176.117 0.168 0.000 1.085 215 I CA 1.412 62.770 61.300 0.096 0.000 1.347 215 I CB -0.309 37.761 38.000 0.117 0.000 1.044 215 I HN 0.690 nan 8.210 nan 0.000 0.408 216 K N 1.420 121.896 120.400 0.127 0.000 2.113 216 K HA -0.258 4.060 4.320 -0.002 0.000 0.208 216 K C 2.157 178.830 176.600 0.122 0.000 1.047 216 K CA 1.714 58.065 56.287 0.106 0.000 0.928 216 K CB -0.124 32.396 32.500 0.033 0.000 0.716 216 K HN 0.341 nan 8.250 nan 0.000 0.446 217 A N 0.723 123.592 122.820 0.082 0.000 1.858 217 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 217 A C 2.258 179.878 177.584 0.060 0.000 1.190 217 A CA 1.732 53.801 52.037 0.054 0.000 0.617 217 A CB -0.784 18.231 19.000 0.024 0.000 0.827 217 A HN 0.169 nan 8.150 nan 0.000 0.443 218 V N -1.157 118.788 119.914 0.053 0.000 2.380 218 V HA -0.302 3.817 4.120 -0.002 0.000 0.251 218 V C 2.251 178.354 176.094 0.015 0.000 1.063 218 V CA 2.242 64.544 62.300 0.004 0.000 1.055 218 V CB -0.993 30.809 31.823 -0.036 0.000 0.657 218 V HN 0.557 nan 8.190 nan 0.000 0.455 219 F N -0.476 119.460 119.950 -0.024 0.000 2.010 219 F HA -0.204 4.322 4.527 -0.002 0.000 0.296 219 F C 2.379 178.163 175.800 -0.026 0.000 1.146 219 F CA 1.944 59.932 58.000 -0.020 0.000 1.181 219 F CB -0.299 38.691 39.000 -0.016 0.000 0.965 219 F HN -0.012 nan 8.300 nan 0.000 0.480 220 I N 0.494 121.205 120.570 0.235 0.000 2.227 220 I HA -0.374 3.795 4.170 -0.002 0.000 0.250 220 I C 2.519 178.662 176.117 0.043 0.000 1.087 220 I CA 1.999 63.359 61.300 0.099 0.000 1.352 220 I CB -1.953 36.070 38.000 0.037 0.000 1.043 220 I HN 0.328 nan 8.210 nan 0.000 0.425 221 G N -0.005 108.806 108.800 0.019 0.000 2.404 221 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.214 221 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.214 221 G C 1.778 176.664 174.900 -0.023 0.000 1.189 221 G CA 0.844 45.928 45.100 -0.027 0.000 0.789 221 G HN 0.270 nan 8.290 nan 0.000 0.533 222 V N 1.750 121.644 119.914 -0.033 0.000 2.282 222 V HA -0.225 3.894 4.120 -0.002 0.000 0.249 222 V C 2.839 178.931 176.094 -0.003 0.000 1.057 222 V CA 1.461 63.730 62.300 -0.053 0.000 1.032 222 V CB -0.493 31.250 31.823 -0.134 0.000 0.645 222 V HN 0.253 nan 8.190 nan 0.000 0.447 223 I N -0.734 119.865 120.570 0.050 0.000 2.076 223 I HA -0.251 3.917 4.170 -0.002 0.000 0.237 223 I C 2.498 178.642 176.117 0.044 0.000 1.059 223 I CA 1.763 63.107 61.300 0.074 0.000 1.317 223 I CB -1.365 36.702 38.000 0.112 0.000 1.037 223 I HN 0.244 nan 8.210 nan 0.000 0.398 224 M N 0.732 120.347 119.600 0.025 0.000 2.108 224 M HA -0.210 4.268 4.480 -0.002 0.000 0.257 224 M C 2.524 178.841 176.300 0.029 0.000 1.071 224 M CA 2.269 57.575 55.300 0.011 0.000 1.093 224 M CB -1.824 30.761 32.600 -0.024 0.000 1.345 224 M HN 0.540 nan 8.290 nan 0.000 0.403 225 S N -1.145 114.569 115.700 0.024 0.000 2.406 225 S HA -0.077 4.392 4.470 -0.002 0.000 0.228 225 S C 1.846 176.501 174.600 0.093 0.000 1.020 225 S CA 1.548 59.774 58.200 0.044 0.000 0.965 225 S CB -0.720 62.482 63.200 0.004 0.000 0.798 225 S HN 0.497 nan 8.310 nan 0.000 0.488 226 T N 3.070 117.670 114.554 0.077 0.000 2.812 226 T HA 0.190 4.538 4.350 -0.002 0.000 0.264 226 T C 1.777 176.572 174.700 0.158 0.000 1.042 226 T CA 1.003 63.177 62.100 0.124 0.000 1.140 226 T CB -0.344 68.571 68.868 0.079 0.000 0.870 226 T HN 0.284 nan 8.240 nan 0.000 0.445 227 I N 1.190 121.819 120.570 0.098 0.000 2.315 227 I HA -0.162 4.007 4.170 -0.002 0.000 0.251 227 I C 2.327 178.494 176.117 0.084 0.000 1.125 227 I CA 1.373 62.715 61.300 0.071 0.000 1.392 227 I CB -0.678 37.344 38.000 0.038 0.000 1.065 227 I HN 0.269 nan 8.210 nan 0.000 0.424 228 M N -0.519 119.159 119.600 0.130 0.000 2.123 228 M HA -0.208 4.270 4.480 -0.002 0.000 0.263 228 M C 2.451 178.927 176.300 0.294 0.000 1.069 228 M CA 1.612 57.029 55.300 0.195 0.000 1.133 228 M CB -1.504 31.223 32.600 0.211 0.000 1.356 228 M HN 0.177 nan 8.290 nan 0.000 0.415 229 Y N 1.500 121.898 120.300 0.164 0.000 2.165 229 Y HA -0.206 4.342 4.550 -0.003 0.000 0.286 229 Y C 2.373 178.368 175.900 0.159 0.000 1.155 229 Y CA 1.803 60.008 58.100 0.175 0.000 1.164 229 Y CB -0.111 38.407 38.460 0.097 0.000 0.978 229 Y HN 0.111 nan 8.280 nan 0.000 0.513 230 R N 0.172 120.751 120.500 0.131 0.000 2.115 230 R HA -0.086 4.252 4.340 -0.002 0.000 0.226 230 R C 2.312 178.612 176.300 0.001 0.000 1.100 230 R CA 1.390 57.515 56.100 0.042 0.000 0.980 230 R CB -0.711 29.650 30.300 0.102 0.000 0.875 230 R HN 0.471 nan 8.270 nan 0.000 0.445 231 I N 0.147 120.644 120.570 -0.123 0.000 2.423 231 I HA -0.272 3.897 4.170 -0.002 0.000 0.254 231 I C 1.334 177.114 176.117 -0.560 0.000 1.151 231 I CA 1.672 62.738 61.300 -0.391 0.000 1.421 231 I CB -0.123 37.456 38.000 -0.703 0.000 1.079 231 I HN 0.051 nan 8.210 nan 0.000 0.431 232 F N -0.864 119.061 119.950 -0.042 0.000 2.653 232 F HA 0.158 4.683 4.527 -0.002 0.000 0.288 232 F C 1.207 176.783 175.800 -0.372 0.000 1.121 232 F CA -0.011 57.891 58.000 -0.163 0.000 1.384 232 F CB -0.059 38.866 39.000 -0.124 0.000 1.115 232 F HN -0.093 nan 8.300 nan 0.000 0.599 233 N N -0.069 118.431 118.700 -0.333 0.000 2.467 233 N HA 0.079 4.817 4.740 -0.002 0.000 0.278 233 N C -0.406 174.899 175.510 -0.342 0.000 1.306 233 N CA -0.178 52.601 53.050 -0.452 0.000 0.905 233 N CB -0.533 37.510 38.487 -0.740 0.000 1.236 233 N HN 0.366 nan 8.380 nan 0.000 0.509 234 H N -0.751 118.236 119.070 -0.139 0.000 2.548 234 H HA 0.376 4.931 4.556 -0.002 0.000 0.366 234 H C 0.677 175.981 175.328 -0.040 0.000 1.433 234 H CA -0.203 55.800 56.048 -0.075 0.000 1.443 234 H CB 0.595 30.311 29.762 -0.076 0.000 1.594 234 H HN -0.140 nan 8.280 nan 0.000 0.608 235 E N -2.359 117.960 120.200 0.199 0.000 3.799 235 E HA -0.180 4.169 4.350 -0.002 0.000 0.320 235 E C -0.783 175.848 176.600 0.050 0.000 0.760 235 E CA 1.215 57.690 56.400 0.126 0.000 1.153 235 E CB -1.744 28.053 29.700 0.162 0.000 1.589 235 E HN 0.353 nan 8.360 nan 0.000 0.448 236 V N -0.106 119.825 119.914 0.029 0.000 2.752 236 V HA 0.634 4.752 4.120 -0.002 0.000 0.302 236 V C -0.398 175.723 176.094 0.044 0.000 1.133 236 V CA -0.234 62.081 62.300 0.025 0.000 0.919 236 V CB 1.960 33.788 31.823 0.009 0.000 1.026 236 V HN 0.299 nan 8.190 nan 0.000 0.429 237 A N 4.180 127.024 122.820 0.040 0.000 2.295 237 A HA 0.785 5.103 4.320 -0.002 0.000 0.318 237 A C 0.829 178.420 177.584 0.013 0.000 1.134 237 A CA -0.464 51.597 52.037 0.040 0.000 0.827 237 A CB 0.821 19.830 19.000 0.016 0.000 1.136 237 A HN 0.882 nan 8.150 nan 0.000 0.493 238 L N 0.999 122.213 121.223 -0.015 0.000 2.017 238 L HA -0.008 4.330 4.340 -0.002 0.000 0.208 238 L C 0.196 176.962 176.870 -0.173 0.000 1.073 238 L CA 1.293 56.070 54.840 -0.105 0.000 0.745 238 L CB -0.474 41.427 42.059 -0.262 0.000 0.894 238 L HN 0.558 nan 8.230 nan 0.000 0.432 239 I N -0.697 119.761 120.570 -0.186 0.000 2.498 239 I HA 0.250 4.418 4.170 -0.002 0.000 0.290 239 I C -1.133 174.942 176.117 -0.071 0.000 1.032 239 I CA -0.524 60.695 61.300 -0.135 0.000 1.073 239 I CB 2.204 40.103 38.000 -0.169 0.000 1.251 239 I HN -0.139 nan 8.210 nan 0.000 0.426 240 D N 5.402 125.780 120.400 -0.037 0.000 2.481 240 D HA 0.410 5.049 4.640 -0.002 0.000 0.246 240 D C -0.123 176.168 176.300 -0.016 0.000 1.109 240 D CA -0.228 53.759 54.000 -0.021 0.000 0.845 240 D CB 2.168 42.963 40.800 -0.009 0.000 1.160 240 D HN 0.210 nan 8.370 nan 0.000 0.534 241 V N 2.211 122.115 119.914 -0.017 0.000 3.432 241 V HA 0.440 4.558 4.120 -0.002 0.000 0.298 241 V C 1.055 177.144 176.094 -0.008 0.000 1.464 241 V CA 0.345 62.638 62.300 -0.011 0.000 1.046 241 V CB -0.114 31.702 31.823 -0.013 0.000 0.887 241 V HN 0.877 nan 8.190 nan 0.000 0.441 242 G N 1.662 110.457 108.800 -0.008 0.000 2.814 242 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.677 242 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.677 242 G C -0.487 174.410 174.900 -0.005 0.000 1.429 242 G CA -0.210 44.888 45.100 -0.005 0.000 0.868 242 G HN 0.401 nan 8.290 nan 0.000 0.553 243 K N 0.881 121.279 120.400 -0.003 0.000 2.292 243 K HA 0.524 4.842 4.320 -0.002 0.000 0.290 243 K C 1.185 177.782 176.600 -0.004 0.000 1.083 243 K CA -0.449 55.836 56.287 -0.004 0.000 0.918 243 K CB -0.043 32.457 32.500 -0.001 0.000 1.089 243 K HN 0.482 nan 8.250 nan 0.000 0.473 244 L N 2.494 123.711 121.223 -0.009 0.000 2.475 244 L HA 0.164 4.503 4.340 -0.002 0.000 0.250 244 L C 1.034 177.900 176.870 -0.007 0.000 1.224 244 L CA -0.258 54.579 54.840 -0.005 0.000 0.821 244 L CB 0.646 42.698 42.059 -0.012 0.000 1.141 244 L HN 0.854 nan 8.230 nan 0.000 0.494 245 S N -0.460 115.243 115.700 0.005 0.000 2.632 245 S HA 0.120 4.588 4.470 -0.002 0.000 0.254 245 S C -0.395 174.194 174.600 -0.018 0.000 1.291 245 S CA -0.748 57.455 58.200 0.005 0.000 0.974 245 S CB 0.678 63.897 63.200 0.032 0.000 1.016 245 S HN 0.503 nan 8.310 nan 0.000 0.579 246 D N 0.020 120.410 120.400 -0.016 0.000 2.478 246 D HA 0.695 5.333 4.640 -0.002 0.000 0.263 246 D C -0.687 175.591 176.300 -0.037 0.000 1.153 246 D CA -0.330 53.644 54.000 -0.043 0.000 1.038 246 D CB 0.911 41.689 40.800 -0.036 0.000 1.120 246 D HN 0.820 nan 8.370 nan 0.000 0.564 247 A N 0.757 123.536 122.820 -0.068 0.000 2.363 247 A HA 0.586 4.904 4.320 -0.002 0.000 0.296 247 A C -2.494 175.069 177.584 -0.034 0.000 1.237 247 A CA -1.253 50.755 52.037 -0.049 0.000 0.773 247 A CB 0.340 19.262 19.000 -0.130 0.000 1.153 247 A HN 0.281 nan 8.150 nan 0.000 0.473 248 P HA 0.109 nan 4.420 nan 0.000 0.267 248 P C 1.023 178.318 177.300 -0.009 0.000 1.200 248 P CA -0.325 62.777 63.100 0.003 0.000 0.772 248 P CB 0.582 32.302 31.700 0.035 0.000 0.855 249 L N 1.492 122.715 121.223 -0.001 0.000 2.131 249 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 249 L C 1.823 178.709 176.870 0.026 0.000 1.092 249 L CA 1.462 56.306 54.840 0.008 0.000 0.759 249 L CB -0.799 41.266 42.059 0.011 0.000 0.903 249 L HN 0.535 nan 8.230 nan 0.000 0.435 250 N N -1.264 117.445 118.700 0.014 0.000 2.521 250 N HA -0.111 4.627 4.740 -0.002 0.000 0.188 250 N C 1.254 176.699 175.510 -0.108 0.000 1.146 250 N CA 0.946 54.007 53.050 0.020 0.000 0.893 250 N CB -0.426 38.115 38.487 0.091 0.000 0.975 250 N HN 0.102 nan 8.380 nan 0.000 0.451 251 T N 0.805 115.250 114.554 -0.182 0.000 3.031 251 T HA 0.259 4.608 4.350 -0.002 0.000 0.254 251 T C 1.834 176.457 174.700 -0.127 0.000 1.060 251 T CA -0.187 61.711 62.100 -0.337 0.000 1.135 251 T CB 0.089 68.849 68.868 -0.179 0.000 0.896 251 T HN 0.072 nan 8.240 nan 0.000 0.472 252 L N 1.552 122.830 121.223 0.091 0.000 2.010 252 L HA -0.213 4.125 4.340 -0.002 0.000 0.219 252 L C 2.866 179.828 176.870 0.153 0.000 1.077 252 L CA 2.083 57.038 54.840 0.191 0.000 0.773 252 L CB -0.849 41.283 42.059 0.120 0.000 0.892 252 L HN 0.576 nan 8.230 nan 0.000 0.436 253 W N 0.447 121.751 121.300 0.007 0.000 2.313 253 W HA -0.247 4.412 4.660 -0.003 0.000 0.293 253 W C 1.847 178.390 176.519 0.039 0.000 1.216 253 W CA 1.010 58.366 57.345 0.019 0.000 1.223 253 W CB -1.395 28.063 29.460 -0.004 0.000 1.138 253 W HN 0.215 nan 8.180 nan 0.000 0.535 254 L N 0.027 120.688 121.223 -0.936 0.000 2.046 254 L HA -0.259 4.079 4.340 -0.002 0.000 0.208 254 L C 2.686 179.389 176.870 -0.279 0.000 1.077 254 L CA 1.923 56.271 54.840 -0.821 0.000 0.747 254 L CB -1.165 40.397 42.059 -0.828 0.000 0.896 254 L HN -0.102 nan 8.230 nan 0.000 0.432 255 Y N -0.930 119.326 120.300 -0.073 0.000 2.497 255 Y HA -0.222 4.326 4.550 -0.002 0.000 0.292 255 Y C 2.149 177.993 175.900 -0.093 0.000 1.137 255 Y CA 0.416 58.468 58.100 -0.082 0.000 1.285 255 Y CB -0.176 38.200 38.460 -0.139 0.000 0.991 255 Y HN 0.140 nan 8.280 nan 0.000 0.556 256 L N 0.014 121.285 121.223 0.080 0.000 2.068 256 L HA -0.096 4.243 4.340 -0.002 0.000 0.204 256 L C 2.041 178.935 176.870 0.040 0.000 1.076 256 L CA 1.472 56.356 54.840 0.074 0.000 0.753 256 L CB -0.765 41.367 42.059 0.122 0.000 0.910 256 L HN 0.180 nan 8.230 nan 0.000 0.439 257 I N -0.709 119.883 120.570 0.035 0.000 2.194 257 I HA -0.322 3.847 4.170 -0.002 0.000 0.246 257 I C 2.395 178.441 176.117 -0.118 0.000 1.093 257 I CA 1.438 62.762 61.300 0.040 0.000 1.355 257 I CB -0.394 37.693 38.000 0.145 0.000 1.046 257 I HN 0.358 nan 8.210 nan 0.000 0.413 258 L N 1.112 122.099 121.223 -0.394 0.000 2.046 258 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 258 L C 2.318 179.137 176.870 -0.085 0.000 1.077 258 L CA 2.262 56.736 54.840 -0.611 0.000 0.747 258 L CB -1.284 40.326 42.059 -0.749 0.000 0.896 258 L HN 0.185 nan 8.230 nan 0.000 0.432 259 G N -0.356 108.432 108.800 -0.020 0.000 2.432 259 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.219 259 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.219 259 G C 1.621 176.575 174.900 0.090 0.000 1.135 259 G CA 1.133 46.268 45.100 0.059 0.000 0.767 259 G HN 0.500 nan 8.290 nan 0.000 0.550 260 I N 0.703 121.306 120.570 0.055 0.000 2.252 260 I HA -0.111 4.057 4.170 -0.002 0.000 0.245 260 I C 2.473 178.630 176.117 0.067 0.000 1.102 260 I CA 0.416 61.758 61.300 0.071 0.000 1.385 260 I CB -0.122 37.925 38.000 0.078 0.000 1.064 260 I HN 0.053 nan 8.210 nan 0.000 0.414 261 I N 0.349 120.931 120.570 0.020 0.000 2.226 261 I HA -0.283 3.885 4.170 -0.002 0.000 0.245 261 I C 2.445 178.543 176.117 -0.031 0.000 1.100 261 I CA 1.985 63.263 61.300 -0.037 0.000 1.374 261 I CB -1.109 36.804 38.000 -0.145 0.000 1.057 261 I HN 0.157 nan 8.210 nan 0.000 0.413 262 F N 0.924 120.858 119.950 -0.026 0.000 2.365 262 F HA -0.058 4.468 4.527 -0.002 0.000 0.300 262 F C 2.495 178.323 175.800 0.047 0.000 1.090 262 F CA 1.115 59.129 58.000 0.024 0.000 1.408 262 F CB -0.488 38.492 39.000 -0.034 0.000 1.060 262 F HN 0.079 nan 8.300 nan 0.000 0.534 263 G N 0.085 108.997 108.800 0.188 0.000 2.511 263 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.217 263 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.217 263 G C 1.633 176.579 174.900 0.077 0.000 1.133 263 G CA 0.820 45.981 45.100 0.101 0.000 0.792 263 G HN 0.439 nan 8.290 nan 0.000 0.539 264 I N -2.263 118.364 120.570 0.095 0.000 3.035 264 I HA 0.279 4.448 4.170 -0.002 0.000 0.271 264 I C 2.092 178.259 176.117 0.083 0.000 1.190 264 I CA 0.501 61.848 61.300 0.078 0.000 1.472 264 I CB -0.502 37.548 38.000 0.084 0.000 1.116 264 I HN 0.086 nan 8.210 nan 0.000 0.443 265 F N 2.978 122.896 119.950 -0.053 0.000 2.367 265 F HA 0.299 4.824 4.527 -0.003 0.000 0.298 265 F C 2.248 177.999 175.800 -0.082 0.000 1.094 265 F CA 1.005 58.950 58.000 -0.092 0.000 1.409 265 F CB -0.378 38.547 39.000 -0.126 0.000 1.064 265 F HN 0.086 nan 8.300 nan 0.000 0.528 266 G N 1.700 110.485 108.800 -0.026 0.000 2.491 266 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 266 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 266 G C -0.614 174.157 174.900 -0.215 0.000 1.180 266 G CA 1.001 46.036 45.100 -0.109 0.000 0.774 266 G HN 0.329 nan 8.290 nan 0.000 0.562 267 P HA -0.004 nan 4.420 nan 0.000 0.216 267 P C 2.049 179.175 177.300 -0.291 0.000 1.153 267 P CA 0.722 63.716 63.100 -0.176 0.000 0.844 267 P CB -0.066 31.574 31.700 -0.101 0.000 0.787 268 I N -1.098 119.230 120.570 -0.403 0.000 2.151 268 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 268 I C 2.434 177.935 176.117 -1.027 0.000 1.080 268 I CA 1.531 62.455 61.300 -0.627 0.000 1.339 268 I CB -0.774 36.843 38.000 -0.638 0.000 1.039 268 I HN -0.177 nan 8.210 nan 0.000 0.409 269 F N 1.673 120.893 119.950 -1.216 0.000 2.408 269 F HA -0.188 4.337 4.527 -0.002 0.000 0.300 269 F C 2.014 177.505 175.800 -0.516 0.000 1.090 269 F CA 1.569 58.950 58.000 -1.032 0.000 1.427 269 F CB -0.575 37.862 39.000 -0.938 0.000 1.070 269 F HN 0.111 nan 8.300 nan 0.000 0.549 270 N N -0.373 118.089 118.700 -0.397 0.000 2.207 270 N HA -0.129 4.610 4.740 -0.002 0.000 0.182 270 N C 1.771 177.158 175.510 -0.206 0.000 1.020 270 N CA 0.558 53.457 53.050 -0.251 0.000 0.858 270 N CB 0.010 38.409 38.487 -0.148 0.000 0.991 270 N HN 0.231 nan 8.380 nan 0.000 0.427 271 K N 0.421 120.691 120.400 -0.217 0.000 2.009 271 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 271 K C 1.751 178.398 176.600 0.078 0.000 1.049 271 K CA 1.484 57.739 56.287 -0.053 0.000 0.929 271 K CB -0.082 32.416 32.500 -0.003 0.000 0.714 271 K HN 0.240 nan 8.250 nan 0.000 0.440 272 W N 0.204 121.384 121.300 -0.201 0.000 2.333 272 W HA -0.149 4.509 4.660 -0.002 0.000 0.316 272 W C 2.147 178.529 176.519 -0.228 0.000 1.215 272 W CA 0.138 57.356 57.345 -0.211 0.000 1.278 272 W CB -1.391 27.914 29.460 -0.258 0.000 1.154 272 W HN -0.085 nan 8.180 nan 0.000 0.486 273 V N 0.751 120.577 119.914 -0.147 0.000 2.380 273 V HA -0.293 3.826 4.120 -0.002 0.000 0.251 273 V C 2.145 178.263 176.094 0.039 0.000 1.063 273 V CA 1.828 64.059 62.300 -0.115 0.000 1.055 273 V CB -0.517 31.148 31.823 -0.263 0.000 0.657 273 V HN 0.098 nan 8.190 nan 0.000 0.455 274 L N -0.627 120.608 121.223 0.020 0.000 2.084 274 L HA 0.098 4.437 4.340 -0.002 0.000 0.202 274 L C 2.655 179.546 176.870 0.035 0.000 1.074 274 L CA 1.467 56.332 54.840 0.042 0.000 0.757 274 L CB -1.197 40.878 42.059 0.027 0.000 0.918 274 L HN 0.407 nan 8.230 nan 0.000 0.444 275 G N -0.430 108.396 108.800 0.043 0.000 2.479 275 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.220 275 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.220 275 G C 1.490 176.392 174.900 0.004 0.000 1.115 275 G CA 0.684 45.801 45.100 0.029 0.000 0.757 275 G HN 0.148 nan 8.290 nan 0.000 0.560 276 M N -0.245 119.363 119.600 0.013 0.000 2.447 276 M HA 0.220 4.699 4.480 -0.002 0.000 0.264 276 M C 2.366 178.665 176.300 -0.003 0.000 1.095 276 M CA 0.747 56.042 55.300 -0.008 0.000 1.125 276 M CB -0.095 32.510 32.600 0.009 0.000 1.389 276 M HN 0.260 nan 8.290 nan 0.000 0.459 277 Q N -0.245 119.565 119.800 0.017 0.000 2.119 277 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 277 Q C 1.139 177.142 176.000 0.005 0.000 0.972 277 Q CA 1.435 57.252 55.803 0.025 0.000 0.847 277 Q CB 0.133 28.889 28.738 0.031 0.000 0.903 277 Q HN 0.486 nan 8.270 nan 0.000 0.433 278 D N 0.514 120.906 120.400 -0.013 0.000 2.084 278 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 278 D C 1.843 178.117 176.300 -0.043 0.000 0.981 278 D CA 0.657 54.642 54.000 -0.025 0.000 0.841 278 D CB -0.460 40.325 40.800 -0.025 0.000 0.997 278 D HN 0.172 nan 8.370 nan 0.000 0.454 279 L N 0.692 121.879 121.223 -0.059 0.000 2.189 279 L HA -0.145 4.193 4.340 -0.002 0.000 0.214 279 L C 2.048 178.828 176.870 -0.150 0.000 1.097 279 L CA 0.964 55.749 54.840 -0.092 0.000 0.764 279 L CB -0.042 41.965 42.059 -0.086 0.000 0.900 279 L HN 0.019 nan 8.230 nan 0.000 0.436 280 L N -1.661 119.466 121.223 -0.160 0.000 2.554 280 L HA -0.112 4.226 4.340 -0.002 0.000 0.226 280 L C 2.016 178.510 176.870 -0.627 0.000 1.137 280 L CA 0.207 54.873 54.840 -0.290 0.000 0.863 280 L CB -0.491 41.465 42.059 -0.173 0.000 0.985 280 L HN 0.342 nan 8.230 nan 0.000 0.451 281 H N 0.455 119.207 119.070 -0.529 0.000 2.415 281 H HA 0.002 4.557 4.556 -0.002 0.000 0.297 281 H C 2.321 177.291 175.328 -0.597 0.000 1.048 281 H CA 1.238 56.908 56.048 -0.630 0.000 1.365 281 H CB 0.312 29.955 29.762 -0.198 0.000 1.421 281 H HN 0.055 nan 8.280 nan 0.000 0.533 282 R N -0.576 119.744 120.500 -0.300 0.000 2.096 282 R HA -0.074 4.264 4.340 -0.002 0.000 0.235 282 R C 2.014 178.128 176.300 -0.310 0.000 1.127 282 R CA 1.302 57.267 56.100 -0.225 0.000 0.968 282 R CB -0.236 29.985 30.300 -0.133 0.000 0.861 282 R HN 0.164 nan 8.270 nan 0.000 0.440 283 V N 1.320 120.975 119.914 -0.432 0.000 3.241 283 V HA -0.166 3.953 4.120 -0.002 0.000 0.269 283 V C 0.826 176.709 176.094 -0.351 0.000 1.151 283 V CA 1.781 63.862 62.300 -0.365 0.000 1.158 283 V CB -0.676 30.948 31.823 -0.332 0.000 0.764 283 V HN 0.576 nan 8.190 nan 0.000 0.508 284 H N -3.418 115.454 119.070 -0.330 0.000 3.650 284 H HA 0.460 5.014 4.556 -0.002 0.000 0.260 284 H C 1.462 176.625 175.328 -0.275 0.000 1.194 284 H CA -0.017 55.848 56.048 -0.306 0.000 1.135 284 H CB -0.107 29.410 29.762 -0.409 0.000 1.612 284 H HN 0.111 nan 8.280 nan 0.000 0.703 285 G N 0.728 109.450 108.800 -0.131 0.000 2.562 285 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.241 285 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.241 285 G C 1.422 176.252 174.900 -0.118 0.000 1.120 285 G CA 1.371 46.417 45.100 -0.090 0.000 0.673 285 G HN 1.673 nan 8.290 nan 0.000 0.519 286 G N -0.815 107.959 108.800 -0.045 0.000 2.321 286 G HA2 0.028 3.987 3.960 -0.002 0.000 0.174 286 G HA3 0.028 3.987 3.960 -0.002 0.000 0.174 286 G C -0.221 174.800 174.900 0.202 0.000 1.008 286 G CA 0.691 45.851 45.100 0.099 0.000 0.739 286 G HN 1.548 nan 8.290 nan 0.000 0.502 287 N N 1.020 119.798 118.700 0.130 0.000 2.442 287 N HA 0.342 5.081 4.740 -0.002 0.000 0.265 287 N C 1.584 177.194 175.510 0.167 0.000 1.138 287 N CA -0.561 52.562 53.050 0.120 0.000 0.956 287 N CB 0.519 39.055 38.487 0.081 0.000 1.067 287 N HN -0.025 nan 8.380 nan 0.000 0.474 288 I N 3.158 123.807 120.570 0.131 0.000 2.315 288 I HA -0.246 3.922 4.170 -0.002 0.000 0.251 288 I C 1.546 177.759 176.117 0.161 0.000 1.125 288 I CA 1.654 63.028 61.300 0.124 0.000 1.392 288 I CB -0.818 37.237 38.000 0.091 0.000 1.065 288 I HN 0.656 nan 8.210 nan 0.000 0.424 289 T N -0.294 114.336 114.554 0.127 0.000 2.978 289 T HA -0.050 4.298 4.350 -0.002 0.000 0.262 289 T C 1.820 176.579 174.700 0.098 0.000 1.063 289 T CA 0.817 62.980 62.100 0.106 0.000 1.140 289 T CB 0.069 68.979 68.868 0.070 0.000 0.886 289 T HN 0.311 nan 8.240 nan 0.000 0.470 290 K N -0.192 120.269 120.400 0.101 0.000 2.365 290 K HA 0.025 4.343 4.320 -0.002 0.000 0.197 290 K C 1.817 178.477 176.600 0.100 0.000 1.042 290 K CA 0.193 56.527 56.287 0.079 0.000 0.987 290 K CB 0.105 32.645 32.500 0.068 0.000 0.779 290 K HN 0.306 nan 8.250 nan 0.000 0.484 291 W N 1.156 122.405 121.300 -0.086 0.000 2.418 291 W HA -0.133 4.526 4.660 -0.002 0.000 0.319 291 W C 1.716 178.113 176.519 -0.203 0.000 1.183 291 W CA 0.902 58.124 57.345 -0.206 0.000 1.327 291 W CB -0.644 28.605 29.460 -0.352 0.000 1.163 291 W HN -0.260 nan 8.180 nan 0.000 0.479 292 V N 1.368 121.409 119.914 0.211 0.000 2.380 292 V HA -0.320 3.798 4.120 -0.002 0.000 0.251 292 V C 2.415 178.502 176.094 -0.012 0.000 1.063 292 V CA 1.674 64.023 62.300 0.082 0.000 1.055 292 V CB -1.031 30.887 31.823 0.158 0.000 0.657 292 V HN 0.154 nan 8.190 nan 0.000 0.455 293 L N -1.117 120.120 121.223 0.022 0.000 2.291 293 L HA -0.066 4.273 4.340 -0.002 0.000 0.214 293 L C 2.242 179.096 176.870 -0.026 0.000 1.120 293 L CA 1.269 56.113 54.840 0.006 0.000 0.799 293 L CB -0.289 41.785 42.059 0.024 0.000 0.925 293 L HN 0.407 nan 8.230 nan 0.000 0.446 294 M N -0.836 118.731 119.600 -0.054 0.000 2.541 294 M HA 0.012 4.490 4.480 -0.002 0.000 0.252 294 M C 1.777 177.958 176.300 -0.198 0.000 1.125 294 M CA 0.848 56.099 55.300 -0.080 0.000 1.091 294 M CB 0.035 32.602 32.600 -0.055 0.000 1.420 294 M HN 0.160 nan 8.290 nan 0.000 0.486 295 G N -0.157 108.395 108.800 -0.413 0.000 2.456 295 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.213 295 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.213 295 G C 1.308 176.019 174.900 -0.316 0.000 1.215 295 G CA 0.628 45.156 45.100 -0.955 0.000 0.805 295 G HN 0.543 nan 8.290 nan 0.000 0.537 296 G N 0.740 109.454 108.800 -0.145 0.000 2.535 296 G HA2 0.139 4.098 3.960 -0.002 0.000 0.218 296 G HA3 0.139 4.098 3.960 -0.002 0.000 0.218 296 G C 1.772 176.635 174.900 -0.063 0.000 1.122 296 G CA 1.395 46.482 45.100 -0.021 0.000 0.769 296 G HN 0.652 nan 8.290 nan 0.000 0.549 297 A N 0.495 123.289 122.820 -0.045 0.000 1.930 297 A HA 0.209 4.527 4.320 -0.002 0.000 0.215 297 A C 2.207 179.743 177.584 -0.080 0.000 1.176 297 A CA 0.825 52.868 52.037 0.011 0.000 0.632 297 A CB -0.084 18.950 19.000 0.056 0.000 0.819 297 A HN 0.275 nan 8.150 nan 0.000 0.445 298 I N -0.320 120.212 120.570 -0.063 0.000 2.480 298 I HA -0.043 4.126 4.170 -0.002 0.000 0.251 298 I C 2.600 178.685 176.117 -0.053 0.000 1.124 298 I CA 1.284 62.567 61.300 -0.029 0.000 1.444 298 I CB -1.771 36.256 38.000 0.044 0.000 1.098 298 I HN 0.322 nan 8.210 nan 0.000 0.428 299 G N 0.735 109.518 108.800 -0.029 0.000 2.422 299 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.218 299 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.218 299 G C 1.708 176.507 174.900 -0.169 0.000 1.146 299 G CA 0.833 45.928 45.100 -0.008 0.000 0.769 299 G HN 0.460 nan 8.290 nan 0.000 0.547 300 G N 0.832 109.393 108.800 -0.399 0.000 2.403 300 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.216 300 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.216 300 G C 1.732 176.098 174.900 -0.890 0.000 1.154 300 G CA 0.943 45.520 45.100 -0.871 0.000 0.784 300 G HN 0.429 nan 8.290 nan 0.000 0.538 301 L N 0.812 121.659 121.223 -0.627 0.000 2.079 301 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 301 L C 2.599 179.407 176.870 -0.104 0.000 1.081 301 L CA 1.610 56.309 54.840 -0.234 0.000 0.752 301 L CB -0.911 41.109 42.059 -0.063 0.000 0.896 301 L HN 0.241 nan 8.230 nan 0.000 0.433 302 C N -0.002 119.240 119.300 -0.096 0.000 2.476 302 C HA 0.045 4.504 4.460 -0.002 0.000 0.278 302 C C 2.717 177.709 174.990 0.003 0.000 1.274 302 C CA 0.600 59.609 59.018 -0.015 0.000 1.713 302 C CB -1.879 25.867 27.740 0.010 0.000 2.039 302 C HN 0.744 nan 8.230 nan 0.000 0.484 303 G N 0.180 108.957 108.800 -0.037 0.000 2.559 303 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.216 303 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.216 303 G C 1.525 176.456 174.900 0.050 0.000 1.126 303 G CA 0.807 45.914 45.100 0.012 0.000 0.778 303 G HN 0.564 nan 8.290 nan 0.000 0.543 304 L N -0.530 120.711 121.223 0.030 0.000 2.127 304 L HA 0.332 4.671 4.340 -0.002 0.000 0.203 304 L C 2.428 179.384 176.870 0.142 0.000 1.080 304 L CA 1.005 55.898 54.840 0.088 0.000 0.768 304 L CB -0.181 41.962 42.059 0.140 0.000 0.924 304 L HN 0.097 nan 8.230 nan 0.000 0.444 305 L N 0.293 121.588 121.223 0.120 0.000 2.275 305 L HA -0.016 4.322 4.340 -0.002 0.000 0.215 305 L C 1.865 178.838 176.870 0.171 0.000 1.119 305 L CA 0.826 55.754 54.840 0.146 0.000 0.790 305 L CB -0.794 41.329 42.059 0.105 0.000 0.919 305 L HN 0.487 nan 8.230 nan 0.000 0.443 306 G N -1.995 106.901 108.800 0.161 0.000 3.414 306 G HA2 0.025 3.984 3.960 -0.002 0.000 0.258 306 G HA3 0.025 3.984 3.960 -0.002 0.000 0.258 306 G C 0.358 175.397 174.900 0.232 0.000 1.348 306 G CA -0.010 45.185 45.100 0.158 0.000 1.319 306 G HN 0.334 nan 8.290 nan 0.000 0.555 307 F N -0.960 119.035 119.950 0.075 0.000 1.769 307 F HA 0.032 4.558 4.527 -0.002 0.000 0.246 307 F C 1.868 177.726 175.800 0.097 0.000 1.187 307 F CA 0.454 58.502 58.000 0.080 0.000 1.306 307 F CB 0.121 39.162 39.000 0.068 0.000 1.792 307 F HN 0.018 nan 8.300 nan 0.000 0.401 308 V N 0.232 120.447 119.914 0.502 0.000 3.383 308 V HA 0.505 4.624 4.120 -0.002 0.000 0.272 308 V C 0.356 176.575 176.094 0.209 0.000 1.181 308 V CA 1.028 63.544 62.300 0.359 0.000 1.171 308 V CB -1.082 30.928 31.823 0.312 0.000 0.800 308 V HN 0.911 nan 8.190 nan 0.000 0.515 309 A N -0.508 122.416 122.820 0.174 0.000 1.829 309 A HA 0.458 4.776 4.320 -0.002 0.000 0.237 309 A C -1.667 176.005 177.584 0.148 0.000 1.992 309 A CA 0.040 52.173 52.037 0.159 0.000 1.945 309 A CB -0.609 18.533 19.000 0.235 0.000 0.649 309 A HN 0.306 nan 8.150 nan 0.000 0.921 310 P HA -0.108 nan 4.420 nan 0.000 0.222 310 P C 1.412 178.778 177.300 0.111 0.000 1.142 310 P CA 1.744 64.908 63.100 0.107 0.000 0.788 310 P CB 0.176 31.925 31.700 0.082 0.000 0.767 311 A N -0.590 122.299 122.820 0.115 0.000 2.235 311 A HA -0.014 4.304 4.320 -0.002 0.000 0.208 311 A C 1.833 179.465 177.584 0.079 0.000 1.172 311 A CA 1.531 53.629 52.037 0.103 0.000 0.786 311 A CB -1.294 17.736 19.000 0.050 0.000 0.804 311 A HN 0.350 nan 8.150 nan 0.000 0.479 312 T N -4.444 110.161 114.554 0.084 0.000 3.054 312 T HA 0.334 4.683 4.350 -0.002 0.000 0.255 312 T C 0.737 175.468 174.700 0.051 0.000 1.035 312 T CA 0.575 62.701 62.100 0.044 0.000 0.941 312 T CB 0.016 68.896 68.868 0.020 0.000 1.026 312 T HN 0.209 nan 8.240 nan 0.000 0.533 313 S N -0.592 115.151 115.700 0.072 0.000 2.823 313 S HA 0.738 5.206 4.470 -0.002 0.000 0.316 313 S C 0.509 175.151 174.600 0.071 0.000 1.116 313 S CA 0.342 58.584 58.200 0.070 0.000 0.911 313 S CB 0.900 64.147 63.200 0.077 0.000 1.276 313 S HN 1.401 nan 8.310 nan 0.000 0.565 314 G N -0.041 108.798 108.800 0.066 0.000 2.888 314 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.441 314 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.441 314 G C 0.860 175.782 174.900 0.037 0.000 1.461 314 G CA 0.054 45.190 45.100 0.060 0.000 0.897 314 G HN 1.522 nan 8.290 nan 0.000 0.547 315 G N -0.975 107.830 108.800 0.007 0.000 2.440 315 G HA2 0.357 4.315 3.960 -0.002 0.000 0.218 315 G HA3 0.357 4.315 3.960 -0.002 0.000 0.218 315 G C 1.953 176.795 174.900 -0.098 0.000 1.154 315 G CA 2.297 47.346 45.100 -0.085 0.000 0.767 315 G HN 2.750 nan 8.290 nan 0.000 0.552 316 G N -1.283 107.516 108.800 -0.001 0.000 2.229 316 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.189 316 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.189 316 G C 1.063 176.100 174.900 0.228 0.000 1.000 316 G CA 0.290 45.440 45.100 0.083 0.000 0.663 316 G HN 0.395 nan 8.290 nan 0.000 0.493 317 F N 1.350 121.370 119.950 0.116 0.000 2.451 317 F HA -0.006 4.520 4.527 -0.002 0.000 0.299 317 F C 2.318 178.178 175.800 0.100 0.000 1.101 317 F CA 0.873 58.938 58.000 0.109 0.000 1.436 317 F CB 0.073 39.146 39.000 0.122 0.000 1.074 317 F HN 0.217 nan 8.300 nan 0.000 0.553 318 N N 0.722 119.595 118.700 0.289 0.000 2.415 318 N HA -0.036 4.703 4.740 -0.002 0.000 0.176 318 N C 1.800 177.424 175.510 0.189 0.000 1.042 318 N CA 0.666 53.836 53.050 0.200 0.000 0.902 318 N CB 0.119 38.704 38.487 0.164 0.000 0.986 318 N HN 0.362 nan 8.380 nan 0.000 0.447 319 L N -1.237 120.121 121.223 0.225 0.000 2.509 319 L HA 0.267 4.605 4.340 -0.002 0.000 0.222 319 L C 1.772 178.790 176.870 0.247 0.000 1.123 319 L CA 0.607 55.611 54.840 0.274 0.000 0.856 319 L CB -0.234 42.012 42.059 0.312 0.000 0.985 319 L HN -0.096 nan 8.230 nan 0.000 0.456 320 I N 0.762 121.456 120.570 0.207 0.000 2.076 320 I HA -0.148 4.021 4.170 -0.002 0.000 0.237 320 I C 0.022 176.199 176.117 0.101 0.000 1.059 320 I CA 1.541 62.938 61.300 0.162 0.000 1.317 320 I CB -1.831 36.256 38.000 0.146 0.000 1.037 320 I HN 0.251 nan 8.210 nan 0.000 0.398 321 P HA -0.211 nan 4.420 nan 0.000 0.214 321 P C 1.880 179.168 177.300 -0.020 0.000 1.169 321 P CA 1.647 64.759 63.100 0.021 0.000 0.908 321 P CB -0.061 31.651 31.700 0.019 0.000 0.791 322 I N -0.644 119.900 120.570 -0.043 0.000 2.127 322 I HA -0.247 3.922 4.170 -0.002 0.000 0.241 322 I C 2.248 178.162 176.117 -0.338 0.000 1.075 322 I CA 2.057 63.230 61.300 -0.211 0.000 1.334 322 I CB -1.967 35.876 38.000 -0.262 0.000 1.040 322 I HN -0.074 nan 8.210 nan 0.000 0.405 323 A N 0.382 123.131 122.820 -0.119 0.000 1.902 323 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 323 A C 2.390 179.995 177.584 0.036 0.000 1.181 323 A CA 2.299 54.359 52.037 0.038 0.000 0.623 323 A CB -1.103 18.122 19.000 0.375 0.000 0.818 323 A HN 0.458 nan 8.150 nan 0.000 0.443 324 T N 0.559 115.137 114.554 0.041 0.000 2.759 324 T HA -0.046 4.302 4.350 -0.002 0.000 0.269 324 T C 1.955 176.666 174.700 0.019 0.000 1.042 324 T CA 1.412 63.539 62.100 0.046 0.000 1.140 324 T CB -0.387 68.503 68.868 0.037 0.000 0.864 324 T HN 0.586 nan 8.240 nan 0.000 0.455 325 A N 0.617 123.420 122.820 -0.028 0.000 2.239 325 A HA 0.454 4.773 4.320 -0.002 0.000 0.209 325 A C 1.873 179.435 177.584 -0.037 0.000 1.171 325 A CA 0.782 52.798 52.037 -0.035 0.000 0.768 325 A CB -1.041 17.921 19.000 -0.063 0.000 0.790 325 A HN 0.823 nan 8.150 nan 0.000 0.478 326 G N -0.403 108.377 108.800 -0.032 0.000 2.198 326 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.257 326 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.257 326 G C 0.435 175.298 174.900 -0.060 0.000 1.042 326 G CA 0.503 45.596 45.100 -0.012 0.000 0.791 326 G HN 0.665 nan 8.290 nan 0.000 0.502 327 N N -1.263 117.328 118.700 -0.183 0.000 2.416 327 N HA 0.147 4.885 4.740 -0.002 0.000 0.177 327 N C 0.313 175.718 175.510 -0.175 0.000 1.036 327 N CA 0.153 53.064 53.050 -0.233 0.000 0.901 327 N CB 0.091 38.358 38.487 -0.366 0.000 0.976 327 N HN 0.380 nan 8.380 nan 0.000 0.444 328 F N 1.073 121.043 119.950 0.032 0.000 2.378 328 F HA 0.222 4.747 4.527 -0.002 0.000 0.325 328 F C 1.249 177.061 175.800 0.021 0.000 1.097 328 F CA -1.460 56.559 58.000 0.032 0.000 1.079 328 F CB 0.709 39.739 39.000 0.050 0.000 1.240 328 F HN -0.160 nan 8.300 nan 0.000 0.519 329 S N 1.239 117.080 115.700 0.235 0.000 2.686 329 S HA 0.275 4.744 4.470 -0.002 0.000 0.270 329 S C 0.880 175.542 174.600 0.103 0.000 1.194 329 S CA -0.688 57.581 58.200 0.116 0.000 0.990 329 S CB 0.724 63.969 63.200 0.075 0.000 1.029 329 S HN 0.726 nan 8.310 nan 0.000 0.560 330 M N 1.276 120.908 119.600 0.052 0.000 2.319 330 M HA 0.188 4.666 4.480 -0.002 0.000 0.265 330 M C 1.722 178.042 176.300 0.033 0.000 1.068 330 M CA 1.750 57.069 55.300 0.032 0.000 1.118 330 M CB -1.179 31.421 32.600 -0.001 0.000 1.395 330 M HN 0.879 nan 8.290 nan 0.000 0.435 331 G N 0.112 108.931 108.800 0.033 0.000 2.414 331 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.215 331 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.215 331 G C 1.404 176.332 174.900 0.047 0.000 1.188 331 G CA 0.965 46.084 45.100 0.033 0.000 0.783 331 G HN 0.471 nan 8.290 nan 0.000 0.537 332 M N 0.397 120.010 119.600 0.022 0.000 2.346 332 M HA 0.119 4.598 4.480 -0.002 0.000 0.263 332 M C 2.179 178.464 176.300 -0.025 0.000 1.064 332 M CA 0.981 56.268 55.300 -0.022 0.000 1.083 332 M CB -0.317 32.254 32.600 -0.049 0.000 1.399 332 M HN 0.190 nan 8.290 nan 0.000 0.435 333 L N -1.892 119.342 121.223 0.018 0.000 2.007 333 L HA -0.158 4.180 4.340 -0.002 0.000 0.205 333 L C 2.215 179.125 176.870 0.067 0.000 1.073 333 L CA 0.912 55.761 54.840 0.015 0.000 0.744 333 L CB -0.831 41.259 42.059 0.051 0.000 0.898 333 L HN 0.073 nan 8.230 nan 0.000 0.435 334 V N 0.021 119.980 119.914 0.074 0.000 2.317 334 V HA -0.370 3.749 4.120 -0.002 0.000 0.251 334 V C 2.220 178.435 176.094 0.200 0.000 1.065 334 V CA 2.241 64.610 62.300 0.115 0.000 1.049 334 V CB -0.751 31.127 31.823 0.091 0.000 0.651 334 V HN 0.350 nan 8.190 nan 0.000 0.450 335 F N 0.526 120.495 119.950 0.031 0.000 2.026 335 F HA -0.215 4.310 4.527 -0.003 0.000 0.296 335 F C 2.248 178.066 175.800 0.031 0.000 1.133 335 F CA 2.047 60.061 58.000 0.024 0.000 1.188 335 F CB -0.342 38.651 39.000 -0.012 0.000 0.968 335 F HN 0.006 nan 8.300 nan 0.000 0.476 336 I N -0.380 120.296 120.570 0.176 0.000 2.381 336 I HA -0.353 3.816 4.170 -0.002 0.000 0.255 336 I C 2.258 178.397 176.117 0.035 0.000 1.140 336 I CA 1.400 62.715 61.300 0.025 0.000 1.404 336 I CB -0.555 37.419 38.000 -0.044 0.000 1.075 336 I HN 0.291 nan 8.210 nan 0.000 0.433 337 F N 0.889 120.787 119.950 -0.087 0.000 2.053 337 F HA -0.155 4.370 4.527 -0.002 0.000 0.292 337 F C 2.358 178.117 175.800 -0.068 0.000 1.125 337 F CA 1.573 59.530 58.000 -0.072 0.000 1.193 337 F CB -0.742 38.212 39.000 -0.076 0.000 0.996 337 F HN -0.271 nan 8.300 nan 0.000 0.470 338 V N 0.986 120.849 119.914 -0.086 0.000 2.231 338 V HA -0.389 3.730 4.120 -0.002 0.000 0.248 338 V C 2.765 178.719 176.094 -0.235 0.000 1.054 338 V CA 2.299 64.483 62.300 -0.194 0.000 1.015 338 V CB -1.619 30.154 31.823 -0.083 0.000 0.638 338 V HN 0.534 nan 8.190 nan 0.000 0.444 339 A N -0.713 121.904 122.820 -0.338 0.000 1.997 339 A HA -0.295 4.023 4.320 -0.002 0.000 0.221 339 A C 2.333 179.815 177.584 -0.169 0.000 1.172 339 A CA 2.228 54.066 52.037 -0.331 0.000 0.645 339 A CB -0.541 18.127 19.000 -0.552 0.000 0.813 339 A HN 0.572 nan 8.150 nan 0.000 0.454 340 R N -1.164 119.248 120.500 -0.146 0.000 2.127 340 R HA 0.032 4.370 4.340 -0.002 0.000 0.217 340 R C 2.031 178.315 176.300 -0.027 0.000 1.074 340 R CA 1.056 57.118 56.100 -0.064 0.000 0.991 340 R CB -0.342 29.937 30.300 -0.034 0.000 0.895 340 R HN 0.417 nan 8.270 nan 0.000 0.450 341 V N 1.603 121.458 119.914 -0.098 0.000 2.295 341 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 341 V C 2.268 178.444 176.094 0.137 0.000 1.049 341 V CA 1.716 64.067 62.300 0.085 0.000 1.024 341 V CB -0.360 31.493 31.823 0.050 0.000 0.648 341 V HN 0.272 nan 8.190 nan 0.000 0.447 342 I N 0.934 121.520 120.570 0.026 0.000 2.264 342 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 342 I C 2.492 178.631 176.117 0.038 0.000 1.111 342 I CA 2.122 63.429 61.300 0.013 0.000 1.382 342 I CB -0.394 37.579 38.000 -0.045 0.000 1.060 342 I HN 0.549 nan 8.210 nan 0.000 0.418 343 T N -4.301 110.278 114.554 0.042 0.000 3.051 343 T HA 0.008 4.356 4.350 -0.002 0.000 0.255 343 T C 1.675 176.444 174.700 0.116 0.000 1.085 343 T CA 0.824 62.963 62.100 0.065 0.000 1.109 343 T CB -0.247 68.650 68.868 0.047 0.000 0.921 343 T HN 0.134 nan 8.240 nan 0.000 0.488 344 T N 2.460 117.104 114.554 0.150 0.000 2.857 344 T HA 0.222 4.570 4.350 -0.002 0.000 0.266 344 T C 1.860 176.708 174.700 0.247 0.000 1.048 344 T CA 0.674 62.903 62.100 0.215 0.000 1.139 344 T CB -0.374 68.657 68.868 0.271 0.000 0.874 344 T HN 0.250 nan 8.240 nan 0.000 0.455 345 L N 0.219 121.567 121.223 0.209 0.000 1.994 345 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 345 L C 2.454 179.412 176.870 0.147 0.000 1.071 345 L CA 0.900 55.828 54.840 0.147 0.000 0.745 345 L CB -0.586 41.534 42.059 0.101 0.000 0.892 345 L HN 0.200 nan 8.230 nan 0.000 0.431 346 L N -0.552 120.740 121.223 0.115 0.000 1.990 346 L HA -0.286 4.053 4.340 -0.002 0.000 0.213 346 L C 2.638 179.596 176.870 0.145 0.000 1.072 346 L CA 1.845 56.744 54.840 0.099 0.000 0.755 346 L CB -0.648 41.453 42.059 0.069 0.000 0.889 346 L HN 0.336 nan 8.230 nan 0.000 0.432 347 C N -1.905 117.499 119.300 0.173 0.000 2.453 347 C HA -0.157 4.301 4.460 -0.002 0.000 0.277 347 C C 2.634 177.760 174.990 0.227 0.000 1.262 347 C CA 0.518 59.658 59.018 0.203 0.000 1.718 347 C CB -0.951 26.899 27.740 0.184 0.000 2.031 347 C HN 0.599 nan 8.230 nan 0.000 0.480 348 F N 1.798 121.820 119.950 0.120 0.000 2.098 348 F HA -0.095 4.431 4.527 -0.002 0.000 0.294 348 F C 2.544 178.418 175.800 0.124 0.000 1.107 348 F CA 1.975 60.044 58.000 0.115 0.000 1.234 348 F CB -0.642 38.426 39.000 0.112 0.000 1.002 348 F HN 0.056 nan 8.300 nan 0.000 0.472 349 S N -0.183 115.586 115.700 0.115 0.000 2.400 349 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 349 S C 2.092 176.715 174.600 0.039 0.000 1.025 349 S CA 1.386 59.602 58.200 0.028 0.000 0.993 349 S CB -0.820 62.440 63.200 0.099 0.000 0.808 349 S HN 0.595 nan 8.310 nan 0.000 0.478 350 S N 0.881 116.655 115.700 0.123 0.000 2.595 350 S HA 0.162 4.631 4.470 -0.002 0.000 0.235 350 S C 1.392 176.255 174.600 0.438 0.000 0.974 350 S CA 0.819 59.179 58.200 0.267 0.000 0.942 350 S CB -0.740 62.659 63.200 0.330 0.000 0.766 350 S HN 0.845 nan 8.310 nan 0.000 0.536 351 G N 0.464 109.364 108.800 0.167 0.000 2.176 351 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.252 351 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.252 351 G C 0.209 175.078 174.900 -0.051 0.000 1.024 351 G CA 0.084 45.238 45.100 0.090 0.000 0.755 351 G HN 1.307 nan 8.290 nan 0.000 0.507 352 A N 0.466 123.203 122.820 -0.138 0.000 2.304 352 A HA 0.795 5.114 4.320 -0.002 0.000 0.271 352 A C -1.121 176.304 177.584 -0.265 0.000 1.091 352 A CA -0.915 50.843 52.037 -0.465 0.000 0.812 352 A CB 0.687 19.444 19.000 -0.406 0.000 1.056 352 A HN 0.298 nan 8.150 nan 0.000 0.489 353 P HA 0.435 nan 4.420 nan 0.000 0.271 353 P C 0.072 177.345 177.300 -0.046 0.000 1.218 353 P CA 0.704 63.718 63.100 -0.144 0.000 0.780 353 P CB 1.021 32.629 31.700 -0.153 0.000 0.901 354 G N 0.973 109.780 108.800 0.013 0.000 2.634 354 G HA2 0.319 4.277 3.960 -0.002 0.000 0.568 354 G HA3 0.319 4.277 3.960 -0.002 0.000 0.568 354 G C -0.142 174.881 174.900 0.206 0.000 1.495 354 G CA -0.466 44.683 45.100 0.080 0.000 0.903 354 G HN 0.643 nan 8.290 nan 0.000 0.646 355 G N -0.467 108.441 108.800 0.179 0.000 2.631 355 G HA2 0.546 4.505 3.960 -0.002 0.000 0.271 355 G HA3 0.546 4.505 3.960 -0.002 0.000 0.271 355 G C 0.914 175.980 174.900 0.276 0.000 1.302 355 G CA 0.324 45.594 45.100 0.283 0.000 1.002 355 G HN 1.383 nan 8.290 nan 0.000 0.519 356 I N -1.669 119.021 120.570 0.200 0.000 4.227 356 I HA 0.319 4.488 4.170 -0.002 0.000 0.334 356 I C 1.622 177.771 176.117 0.053 0.000 1.341 356 I CA -0.413 60.866 61.300 -0.036 0.000 1.123 356 I CB 0.025 37.692 38.000 -0.555 0.000 1.097 356 I HN 0.406 nan 8.210 nan 0.000 0.399 357 F N 1.406 121.358 119.950 0.005 0.000 2.000 357 F HA -0.276 4.250 4.527 -0.003 0.000 0.296 357 F C 2.700 178.512 175.800 0.019 0.000 1.159 357 F CA 2.367 60.385 58.000 0.030 0.000 1.183 357 F CB -1.379 37.720 39.000 0.165 0.000 0.959 357 F HN 0.139 nan 8.300 nan 0.000 0.490 358 A N 0.307 123.298 122.820 0.285 0.000 1.896 358 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 358 A C -0.091 177.455 177.584 -0.063 0.000 1.206 358 A CA 2.601 54.632 52.037 -0.009 0.000 0.647 358 A CB -2.258 16.558 19.000 -0.307 0.000 0.828 358 A HN 0.319 nan 8.150 nan 0.000 0.455 359 P HA -0.076 nan 4.420 nan 0.000 0.222 359 P C 1.478 178.766 177.300 -0.020 0.000 1.147 359 P CA 1.120 64.213 63.100 -0.011 0.000 0.790 359 P CB -0.083 31.634 31.700 0.029 0.000 0.780 360 M N -2.080 117.491 119.600 -0.048 0.000 2.447 360 M HA 0.004 4.483 4.480 -0.002 0.000 0.264 360 M C 1.660 177.926 176.300 -0.056 0.000 1.095 360 M CA 1.050 56.284 55.300 -0.109 0.000 1.125 360 M CB -0.330 32.153 32.600 -0.195 0.000 1.389 360 M HN -0.026 nan 8.290 nan 0.000 0.459 361 L N -0.592 120.628 121.223 -0.004 0.000 2.095 361 L HA -0.050 4.288 4.340 -0.002 0.000 0.204 361 L C 2.749 179.666 176.870 0.078 0.000 1.080 361 L CA 0.960 55.818 54.840 0.030 0.000 0.759 361 L CB -0.648 41.474 42.059 0.105 0.000 0.914 361 L HN 0.240 nan 8.230 nan 0.000 0.439 362 A N 0.062 122.941 122.820 0.097 0.000 1.908 362 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 362 A C 2.222 179.886 177.584 0.133 0.000 1.181 362 A CA 1.523 53.637 52.037 0.127 0.000 0.627 362 A CB -0.723 18.345 19.000 0.112 0.000 0.818 362 A HN 0.363 nan 8.150 nan 0.000 0.445 363 L N -0.870 120.416 121.223 0.105 0.000 2.141 363 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 363 L C 2.739 179.753 176.870 0.241 0.000 1.094 363 L CA 0.876 55.819 54.840 0.172 0.000 0.763 363 L CB -0.516 41.585 42.059 0.069 0.000 0.908 363 L HN 0.488 nan 8.230 nan 0.000 0.437 364 G N -1.031 107.889 108.800 0.200 0.000 2.421 364 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.217 364 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.217 364 G C 1.539 176.582 174.900 0.239 0.000 1.143 364 G CA 1.081 46.356 45.100 0.291 0.000 0.784 364 G HN 0.263 nan 8.290 nan 0.000 0.541 365 T N 1.175 115.820 114.554 0.152 0.000 2.614 365 T HA -0.130 4.218 4.350 -0.002 0.000 0.263 365 T C 2.520 177.314 174.700 0.157 0.000 1.055 365 T CA 1.374 63.559 62.100 0.141 0.000 1.162 365 T CB -0.565 68.385 68.868 0.137 0.000 0.863 365 T HN 0.013 nan 8.240 nan 0.000 0.414 366 V N 1.807 121.817 119.914 0.161 0.000 2.439 366 V HA -0.148 3.971 4.120 -0.002 0.000 0.253 366 V C 2.374 178.465 176.094 -0.004 0.000 1.074 366 V CA 1.459 63.836 62.300 0.128 0.000 1.076 366 V CB -0.709 31.214 31.823 0.166 0.000 0.664 366 V HN 0.323 nan 8.190 nan 0.000 0.461 367 L N 0.918 122.110 121.223 -0.051 0.000 2.270 367 L HA 0.215 4.553 4.340 -0.002 0.000 0.210 367 L C 2.213 179.055 176.870 -0.047 0.000 1.104 367 L CA 2.010 56.669 54.840 -0.302 0.000 0.804 367 L CB -1.026 40.711 42.059 -0.536 0.000 0.937 367 L HN 0.196 nan 8.230 nan 0.000 0.450 368 G N -1.355 107.538 108.800 0.156 0.000 2.394 368 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.215 368 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.215 368 G C 1.367 176.401 174.900 0.224 0.000 1.165 368 G CA 1.031 46.275 45.100 0.239 0.000 0.784 368 G HN 0.403 nan 8.290 nan 0.000 0.535 369 T N 1.861 116.512 114.554 0.162 0.000 2.720 369 T HA -0.031 4.317 4.350 -0.002 0.000 0.268 369 T C 2.811 177.560 174.700 0.083 0.000 1.037 369 T CA 1.514 63.702 62.100 0.145 0.000 1.144 369 T CB -0.389 68.566 68.868 0.145 0.000 0.864 369 T HN 0.368 nan 8.240 nan 0.000 0.444 370 A N 1.190 124.029 122.820 0.032 0.000 1.883 370 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 370 A C 2.031 179.590 177.584 -0.041 0.000 1.186 370 A CA 1.607 53.623 52.037 -0.034 0.000 0.624 370 A CB -1.112 17.813 19.000 -0.124 0.000 0.822 370 A HN 0.473 nan 8.150 nan 0.000 0.444 371 F N 1.045 120.902 119.950 -0.156 0.000 2.095 371 F HA -0.066 4.460 4.527 -0.003 0.000 0.298 371 F C 2.392 177.991 175.800 -0.335 0.000 1.104 371 F CA 1.629 59.499 58.000 -0.218 0.000 1.232 371 F CB -0.717 38.186 39.000 -0.162 0.000 0.987 371 F HN 0.226 nan 8.300 nan 0.000 0.475 372 G N 0.400 109.160 108.800 -0.066 0.000 2.476 372 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.218 372 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.218 372 G C 1.659 176.409 174.900 -0.250 0.000 1.164 372 G CA 1.291 46.231 45.100 -0.267 0.000 0.768 372 G HN 0.402 nan 8.290 nan 0.000 0.560 373 M N -0.105 119.413 119.600 -0.138 0.000 2.067 373 M HA -0.068 4.410 4.480 -0.002 0.000 0.260 373 M C 2.719 178.902 176.300 -0.196 0.000 1.069 373 M CA 1.075 56.304 55.300 -0.118 0.000 1.117 373 M CB -0.460 32.101 32.600 -0.064 0.000 1.334 373 M HN 0.107 nan 8.290 nan 0.000 0.407 374 V N 0.554 120.309 119.914 -0.265 0.000 2.392 374 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 374 V C 2.624 178.490 176.094 -0.380 0.000 1.059 374 V CA 1.964 64.075 62.300 -0.316 0.000 1.051 374 V CB -1.411 30.189 31.823 -0.372 0.000 0.658 374 V HN 0.522 nan 8.190 nan 0.000 0.455 375 A N -0.264 122.258 122.820 -0.496 0.000 1.873 375 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 375 A C 2.414 179.927 177.584 -0.117 0.000 1.186 375 A CA 1.811 53.618 52.037 -0.384 0.000 0.616 375 A CB -0.724 17.799 19.000 -0.795 0.000 0.823 375 A HN 0.299 nan 8.150 nan 0.000 0.442 376 V N 1.150 120.971 119.914 -0.154 0.000 2.324 376 V HA -0.273 3.845 4.120 -0.002 0.000 0.250 376 V C 2.220 178.275 176.094 -0.066 0.000 1.060 376 V CA 2.488 64.761 62.300 -0.044 0.000 1.042 376 V CB -0.831 30.971 31.823 -0.035 0.000 0.650 376 V HN 0.948 nan 8.190 nan 0.000 0.450 377 E N -1.079 119.041 120.200 -0.133 0.000 2.419 377 E HA 0.117 4.466 4.350 -0.002 0.000 0.190 377 E C 1.413 177.868 176.600 -0.242 0.000 1.040 377 E CA 0.344 56.654 56.400 -0.151 0.000 0.900 377 E CB 0.132 29.756 29.700 -0.127 0.000 1.054 377 E HN 0.515 nan 8.360 nan 0.000 0.462 378 L N -0.553 120.449 121.223 -0.369 0.000 2.537 378 L HA 0.381 4.719 4.340 -0.002 0.000 0.224 378 L C -0.446 175.853 176.870 -0.952 0.000 1.065 378 L CA 0.072 54.474 54.840 -0.730 0.000 0.860 378 L CB 0.607 42.084 42.059 -0.970 0.000 1.086 378 L HN 0.098 nan 8.230 nan 0.000 0.482 379 F N -0.305 119.574 119.950 -0.119 0.000 2.810 379 F HA 0.374 4.899 4.527 -0.002 0.000 0.373 379 F C -1.927 173.781 175.800 -0.154 0.000 1.174 379 F CA -1.536 56.368 58.000 -0.159 0.000 1.141 379 F CB 0.634 39.553 39.000 -0.136 0.000 1.420 379 F HN -0.199 nan 8.300 nan 0.000 0.518 380 P HA -0.115 nan 4.420 nan 0.000 0.235 380 P C 1.110 178.262 177.300 -0.246 0.000 1.177 380 P CA 0.792 63.814 63.100 -0.129 0.000 0.785 380 P CB 0.352 31.974 31.700 -0.130 0.000 0.885 381 Q N -0.567 119.137 119.800 -0.160 0.000 2.378 381 Q HA -0.121 4.217 4.340 -0.002 0.000 0.205 381 Q C 1.290 177.350 176.000 0.101 0.000 0.954 381 Q CA 1.126 56.867 55.803 -0.103 0.000 0.901 381 Q CB -1.068 27.615 28.738 -0.092 0.000 0.981 381 Q HN 0.391 nan 8.270 nan 0.000 0.483 382 Y N 0.244 120.613 120.300 0.116 0.000 2.511 382 Y HA 0.039 4.587 4.550 -0.002 0.000 0.279 382 Y C -0.163 175.874 175.900 0.228 0.000 1.157 382 Y CA -0.262 57.941 58.100 0.171 0.000 1.300 382 Y CB 0.059 38.587 38.460 0.112 0.000 1.052 382 Y HN 0.280 nan 8.280 nan 0.000 0.529 383 H N -0.111 119.101 119.070 0.237 0.000 2.626 383 H HA -0.180 4.374 4.556 -0.002 0.000 0.317 383 H C -0.255 175.174 175.328 0.169 0.000 1.140 383 H CA 0.198 56.344 56.048 0.163 0.000 1.134 383 H CB -2.014 27.822 29.762 0.124 0.000 1.486 383 H HN 0.270 nan 8.280 nan 0.000 0.417 384 L N -0.105 121.269 121.223 0.253 0.000 2.476 384 L HA 0.241 4.580 4.340 -0.002 0.000 0.255 384 L C 1.014 178.007 176.870 0.204 0.000 1.218 384 L CA 0.194 55.190 54.840 0.261 0.000 0.819 384 L CB 0.575 42.824 42.059 0.316 0.000 1.119 384 L HN 0.418 nan 8.230 nan 0.000 0.485 385 E N -0.206 120.131 120.200 0.229 0.000 2.244 385 E HA 0.352 4.701 4.350 -0.002 0.000 0.260 385 E C 0.209 176.962 176.600 0.255 0.000 0.884 385 E CA -0.384 56.123 56.400 0.178 0.000 0.777 385 E CB 1.833 31.609 29.700 0.127 0.000 1.197 385 E HN 0.672 nan 8.360 nan 0.000 0.416 386 A N 3.893 126.838 122.820 0.208 0.000 1.958 386 A HA -0.208 4.110 4.320 -0.002 0.000 0.221 386 A C 1.950 179.713 177.584 0.299 0.000 1.178 386 A CA 2.106 54.298 52.037 0.259 0.000 0.642 386 A CB -1.036 18.039 19.000 0.125 0.000 0.816 386 A HN 0.833 nan 8.150 nan 0.000 0.453 387 G N -0.374 108.534 108.800 0.180 0.000 2.545 387 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.222 387 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.222 387 G C 1.707 176.674 174.900 0.112 0.000 1.126 387 G CA 2.276 47.452 45.100 0.126 0.000 0.754 387 G HN 0.812 nan 8.290 nan 0.000 0.583 388 T N -1.823 112.790 114.554 0.099 0.000 2.951 388 T HA 0.037 4.385 4.350 -0.002 0.000 0.268 388 T C 2.068 176.740 174.700 -0.048 0.000 1.073 388 T CA 0.899 62.980 62.100 -0.033 0.000 1.134 388 T CB -0.380 68.413 68.868 -0.124 0.000 0.884 388 T HN 0.189 nan 8.240 nan 0.000 0.479 389 F N 2.230 122.301 119.950 0.201 0.000 2.186 389 F HA 0.258 4.784 4.527 -0.002 0.000 0.299 389 F C 2.919 178.801 175.800 0.136 0.000 1.090 389 F CA 0.627 58.752 58.000 0.208 0.000 1.307 389 F CB -0.755 38.343 39.000 0.164 0.000 1.019 389 F HN 0.250 nan 8.300 nan 0.000 0.489 390 A N 0.176 123.143 122.820 0.246 0.000 1.933 390 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 390 A C 2.130 179.761 177.584 0.078 0.000 1.175 390 A CA 1.552 53.686 52.037 0.162 0.000 0.628 390 A CB -0.998 18.085 19.000 0.139 0.000 0.814 390 A HN 0.407 nan 8.150 nan 0.000 0.444 391 I N -0.743 119.848 120.570 0.034 0.000 3.059 391 I HA -0.082 4.087 4.170 -0.002 0.000 0.270 391 I C 2.599 178.659 176.117 -0.095 0.000 1.238 391 I CA 0.716 61.993 61.300 -0.038 0.000 1.478 391 I CB 0.042 38.005 38.000 -0.060 0.000 1.097 391 I HN 0.325 nan 8.210 nan 0.000 0.455 392 A N 0.349 123.120 122.820 -0.081 0.000 1.975 392 A HA 0.097 4.416 4.320 -0.002 0.000 0.215 392 A C 2.337 179.815 177.584 -0.178 0.000 1.170 392 A CA 1.246 53.196 52.037 -0.145 0.000 0.656 392 A CB -0.882 18.075 19.000 -0.071 0.000 0.821 392 A HN 0.399 nan 8.150 nan 0.000 0.449 393 G N -0.917 107.811 108.800 -0.120 0.000 2.551 393 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.216 393 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.216 393 G C 1.489 176.183 174.900 -0.344 0.000 1.137 393 G CA 0.802 45.711 45.100 -0.318 0.000 0.798 393 G HN 0.438 nan 8.290 nan 0.000 0.536 394 M N 1.046 120.557 119.600 -0.149 0.000 2.143 394 M HA -0.050 4.428 4.480 -0.002 0.000 0.258 394 M C 1.957 178.149 176.300 -0.180 0.000 1.071 394 M CA 1.893 57.130 55.300 -0.105 0.000 1.088 394 M CB -0.041 32.520 32.600 -0.064 0.000 1.360 394 M HN 0.178 nan 8.290 nan 0.000 0.404 395 G N -1.681 106.973 108.800 -0.244 0.000 3.690 395 G HA2 0.474 4.432 3.960 -0.002 0.000 0.283 395 G HA3 0.474 4.432 3.960 -0.002 0.000 0.283 395 G C 0.831 175.535 174.900 -0.327 0.000 1.057 395 G CA 0.340 45.295 45.100 -0.242 0.000 0.821 395 G HN 0.540 nan 8.290 nan 0.000 0.526 396 A N -0.040 122.460 122.820 -0.533 0.000 2.030 396 A HA 0.333 4.651 4.320 -0.002 0.000 0.215 396 A C 2.017 179.307 177.584 -0.491 0.000 1.164 396 A CA 0.286 51.901 52.037 -0.702 0.000 0.697 396 A CB -0.107 18.016 19.000 -1.462 0.000 0.827 396 A HN 0.358 nan 8.150 nan 0.000 0.457 397 L N -0.405 120.606 121.223 -0.353 0.000 2.072 397 L HA -0.009 4.329 4.340 -0.002 0.000 0.205 397 L C 2.179 178.943 176.870 -0.176 0.000 1.079 397 L CA 1.084 55.877 54.840 -0.078 0.000 0.752 397 L CB -0.331 41.717 42.059 -0.019 0.000 0.906 397 L HN 0.391 nan 8.230 nan 0.000 0.436 398 L N -0.458 120.618 121.223 -0.244 0.000 2.353 398 L HA -0.149 4.190 4.340 -0.002 0.000 0.220 398 L C 2.306 179.040 176.870 -0.226 0.000 1.133 398 L CA 0.813 55.475 54.840 -0.297 0.000 0.798 398 L CB -0.416 41.460 42.059 -0.305 0.000 0.922 398 L HN 0.253 nan 8.230 nan 0.000 0.445 399 A N -1.243 121.462 122.820 -0.192 0.000 2.252 399 A HA 0.398 4.717 4.320 -0.002 0.000 0.213 399 A C 2.036 179.552 177.584 -0.113 0.000 1.188 399 A CA 0.812 52.761 52.037 -0.147 0.000 0.863 399 A CB 0.044 18.951 19.000 -0.155 0.000 0.893 399 A HN 0.291 nan 8.150 nan 0.000 0.495 400 A N -1.744 121.020 122.820 -0.093 0.000 2.192 400 A HA 0.367 4.685 4.320 -0.002 0.000 0.208 400 A C 1.985 179.527 177.584 -0.070 0.000 1.220 400 A CA 1.218 53.223 52.037 -0.053 0.000 0.900 400 A CB -0.190 18.825 19.000 0.024 0.000 0.937 400 A HN 0.331 nan 8.150 nan 0.000 0.487 401 S N -0.247 115.395 115.700 -0.097 0.000 2.398 401 S HA 0.103 4.572 4.470 -0.002 0.000 0.220 401 S C 1.598 176.102 174.600 -0.160 0.000 1.046 401 S CA 0.989 59.125 58.200 -0.107 0.000 0.953 401 S CB -0.196 62.953 63.200 -0.085 0.000 0.856 401 S HN 0.659 nan 8.310 nan 0.000 0.506 402 I N -0.811 119.622 120.570 -0.229 0.000 3.928 402 I HA 0.369 4.538 4.170 -0.002 0.000 0.335 402 I C -0.236 175.805 176.117 -0.127 0.000 1.325 402 I CA 0.019 61.163 61.300 -0.260 0.000 1.107 402 I CB 0.033 37.733 38.000 -0.501 0.000 1.014 402 I HN 0.061 nan 8.210 nan 0.000 0.400 403 R N 1.125 121.564 120.500 -0.102 0.000 3.627 403 R HA -0.177 4.162 4.340 -0.002 0.000 0.281 403 R C 0.112 176.402 176.300 -0.017 0.000 1.140 403 R CA 0.858 56.924 56.100 -0.057 0.000 0.761 403 R CB -2.702 27.576 30.300 -0.036 0.000 1.181 403 R HN 0.639 nan 8.270 nan 0.000 0.472 404 A N 0.339 123.152 122.820 -0.012 0.000 3.064 404 A HA 0.464 4.782 4.320 -0.002 0.000 0.339 404 A C -0.943 176.642 177.584 0.003 0.000 1.078 404 A CA -1.065 51.008 52.037 0.061 0.000 0.869 404 A CB 0.890 20.015 19.000 0.207 0.000 1.067 404 A HN -0.026 nan 8.150 nan 0.000 0.480 405 P HA -0.156 nan 4.420 nan 0.000 0.214 405 P C 1.619 178.897 177.300 -0.036 0.000 1.162 405 P CA 0.592 63.657 63.100 -0.057 0.000 0.874 405 P CB 0.215 31.876 31.700 -0.066 0.000 0.784 406 L N 0.411 121.626 121.223 -0.012 0.000 2.021 406 L HA -0.153 4.185 4.340 -0.002 0.000 0.215 406 L C 2.295 179.176 176.870 0.018 0.000 1.074 406 L CA 2.375 57.215 54.840 0.000 0.000 0.760 406 L CB -1.929 40.137 42.059 0.012 0.000 0.889 406 L HN -0.013 nan 8.230 nan 0.000 0.433 407 T N -1.083 113.508 114.554 0.062 0.000 2.867 407 T HA -0.049 4.300 4.350 -0.002 0.000 0.268 407 T C 1.696 176.400 174.700 0.006 0.000 1.057 407 T CA 0.961 63.107 62.100 0.077 0.000 1.136 407 T CB -0.704 68.283 68.868 0.199 0.000 0.874 407 T HN 0.573 nan 8.240 nan 0.000 0.466 408 G N 2.093 110.878 108.800 -0.025 0.000 2.414 408 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.215 408 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.215 408 G C 1.454 176.297 174.900 -0.095 0.000 1.188 408 G CA 0.295 45.346 45.100 -0.081 0.000 0.783 408 G HN 0.320 nan 8.290 nan 0.000 0.537 409 I N 1.121 121.639 120.570 -0.087 0.000 2.087 409 I HA -0.196 3.973 4.170 -0.002 0.000 0.240 409 I C 2.825 178.902 176.117 -0.067 0.000 1.054 409 I CA 1.315 62.562 61.300 -0.088 0.000 1.311 409 I CB -1.006 36.951 38.000 -0.072 0.000 1.024 409 I HN 0.124 nan 8.210 nan 0.000 0.402 410 I N -0.166 120.380 120.570 -0.040 0.000 2.454 410 I HA -0.279 3.889 4.170 -0.002 0.000 0.254 410 I C 2.333 178.418 176.117 -0.053 0.000 1.156 410 I CA 0.783 62.067 61.300 -0.027 0.000 1.433 410 I CB -0.132 37.863 38.000 -0.008 0.000 1.082 410 I HN 0.187 nan 8.210 nan 0.000 0.432 411 L N -0.639 120.534 121.223 -0.083 0.000 2.179 411 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 411 L C 2.214 178.983 176.870 -0.167 0.000 1.096 411 L CA 1.391 56.146 54.840 -0.141 0.000 0.779 411 L CB -0.109 41.835 42.059 -0.192 0.000 0.922 411 L HN -0.046 nan 8.230 nan 0.000 0.443 412 V N -0.742 119.089 119.914 -0.138 0.000 2.255 412 V HA -0.245 3.873 4.120 -0.002 0.000 0.243 412 V C 2.420 178.456 176.094 -0.097 0.000 1.038 412 V CA 1.573 63.795 62.300 -0.130 0.000 1.008 412 V CB -0.684 31.064 31.823 -0.125 0.000 0.645 412 V HN 0.418 nan 8.190 nan 0.000 0.449 413 L N 0.494 121.674 121.223 -0.071 0.000 2.034 413 L HA -0.270 4.069 4.340 -0.002 0.000 0.217 413 L C 2.416 179.269 176.870 -0.028 0.000 1.077 413 L CA 2.149 56.971 54.840 -0.031 0.000 0.769 413 L CB -0.724 41.339 42.059 0.007 0.000 0.890 413 L HN 0.405 nan 8.230 nan 0.000 0.435 414 E N -1.551 118.623 120.200 -0.043 0.000 2.274 414 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 414 E C 2.008 178.580 176.600 -0.047 0.000 0.996 414 E CA 1.146 57.524 56.400 -0.036 0.000 0.840 414 E CB -0.068 29.611 29.700 -0.035 0.000 0.772 414 E HN 0.590 nan 8.360 nan 0.000 0.491 415 M N -0.655 118.897 119.600 -0.080 0.000 2.461 415 M HA 0.005 4.484 4.480 -0.002 0.000 0.255 415 M C 1.975 178.224 176.300 -0.084 0.000 1.137 415 M CA 0.847 56.089 55.300 -0.097 0.000 1.086 415 M CB 0.573 33.071 32.600 -0.169 0.000 1.356 415 M HN 0.075 nan 8.290 nan 0.000 0.487 416 T N -4.652 109.861 114.554 -0.068 0.000 2.969 416 T HA 0.056 4.405 4.350 -0.002 0.000 0.250 416 T C 0.527 175.208 174.700 -0.033 0.000 1.021 416 T CA -0.050 62.018 62.100 -0.054 0.000 1.003 416 T CB 0.083 68.916 68.868 -0.059 0.000 1.040 416 T HN 0.256 nan 8.240 nan 0.000 0.492 417 D N 2.130 122.517 120.400 -0.022 0.000 3.003 417 D HA -0.181 4.457 4.640 -0.002 0.000 0.223 417 D C -0.808 175.497 176.300 0.008 0.000 1.204 417 D CA 0.449 54.451 54.000 0.003 0.000 0.828 417 D CB -1.748 39.053 40.800 0.002 0.000 0.918 417 D HN 0.628 nan 8.370 nan 0.000 0.401 418 N N 1.943 120.646 118.700 0.005 0.000 2.672 418 N HA -0.017 4.721 4.740 -0.002 0.000 0.295 418 N C 0.506 176.003 175.510 -0.021 0.000 1.924 418 N CA -0.446 52.595 53.050 -0.016 0.000 0.851 418 N CB 0.197 38.651 38.487 -0.054 0.000 1.281 418 N HN 0.298 nan 8.380 nan 0.000 0.494 419 Y N 2.199 122.459 120.300 -0.066 0.000 2.298 419 Y HA -0.284 4.264 4.550 -0.002 0.000 0.287 419 Y C 1.972 177.822 175.900 -0.082 0.000 1.164 419 Y CA 2.070 60.128 58.100 -0.071 0.000 1.229 419 Y CB 0.260 38.688 38.460 -0.054 0.000 0.977 419 Y HN 0.338 nan 8.280 nan 0.000 0.538 420 Q N -0.089 119.613 119.800 -0.164 0.000 2.443 420 Q HA -0.111 4.227 4.340 -0.002 0.000 0.213 420 Q C 1.501 177.320 176.000 -0.303 0.000 0.982 420 Q CA 1.624 57.294 55.803 -0.223 0.000 0.894 420 Q CB -0.519 28.156 28.738 -0.104 0.000 0.947 420 Q HN 0.526 nan 8.270 nan 0.000 0.480 421 L N -0.177 120.859 121.223 -0.312 0.000 2.628 421 L HA 0.197 4.535 4.340 -0.002 0.000 0.229 421 L C 1.711 178.339 176.870 -0.404 0.000 1.137 421 L CA -0.190 54.441 54.840 -0.348 0.000 0.909 421 L CB -0.080 41.805 42.059 -0.289 0.000 1.137 421 L HN 0.262 nan 8.230 nan 0.000 0.470 422 I N -0.024 120.251 120.570 -0.491 0.000 2.236 422 I HA -0.364 3.804 4.170 -0.002 0.000 0.249 422 I C 2.273 178.180 176.117 -0.350 0.000 1.102 422 I CA 1.480 62.514 61.300 -0.445 0.000 1.365 422 I CB 0.286 37.898 38.000 -0.646 0.000 1.051 422 I HN 0.253 nan 8.210 nan 0.000 0.420 423 L N 0.948 121.960 121.223 -0.353 0.000 1.976 423 L HA -0.100 4.238 4.340 -0.002 0.000 0.209 423 L C -0.500 176.165 176.870 -0.342 0.000 1.071 423 L CA 2.234 56.904 54.840 -0.283 0.000 0.746 423 L CB -1.724 40.196 42.059 -0.230 0.000 0.890 423 L HN 0.113 nan 8.230 nan 0.000 0.432 424 P HA -0.233 nan 4.420 nan 0.000 0.215 424 P C 2.006 178.983 177.300 -0.538 0.000 1.163 424 P CA 1.825 64.412 63.100 -0.855 0.000 0.894 424 P CB -0.090 30.672 31.700 -1.563 0.000 0.791 425 M N -1.818 117.518 119.600 -0.441 0.000 2.073 425 M HA -0.204 4.275 4.480 -0.002 0.000 0.258 425 M C 2.210 178.376 176.300 -0.224 0.000 1.070 425 M CA 2.037 57.160 55.300 -0.295 0.000 1.103 425 M CB -1.154 31.296 32.600 -0.251 0.000 1.321 425 M HN -0.094 nan 8.290 nan 0.000 0.405 426 I N 0.256 120.705 120.570 -0.202 0.000 2.163 426 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 426 I C 2.329 178.372 176.117 -0.123 0.000 1.085 426 I CA 1.475 62.689 61.300 -0.143 0.000 1.347 426 I CB -0.310 37.619 38.000 -0.119 0.000 1.044 426 I HN 0.233 nan 8.210 nan 0.000 0.408 427 I N -0.075 120.419 120.570 -0.128 0.000 2.264 427 I HA -0.310 3.858 4.170 -0.002 0.000 0.248 427 I C 2.465 178.551 176.117 -0.052 0.000 1.111 427 I CA 1.549 62.806 61.300 -0.071 0.000 1.382 427 I CB -0.405 37.568 38.000 -0.045 0.000 1.060 427 I HN 0.278 nan 8.210 nan 0.000 0.418 428 T N 0.094 114.602 114.554 -0.076 0.000 2.668 428 T HA -0.110 4.238 4.350 -0.002 0.000 0.262 428 T C 1.908 176.542 174.700 -0.110 0.000 1.045 428 T CA 1.496 63.557 62.100 -0.065 0.000 1.152 428 T CB -0.798 68.018 68.868 -0.086 0.000 0.864 428 T HN 0.549 nan 8.240 nan 0.000 0.419 429 G N 0.858 109.567 108.800 -0.153 0.000 2.475 429 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 429 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 429 G C 1.497 176.332 174.900 -0.108 0.000 1.125 429 G CA 0.655 45.662 45.100 -0.156 0.000 0.755 429 G HN 0.382 nan 8.290 nan 0.000 0.565 430 L N 0.606 121.778 121.223 -0.084 0.000 2.209 430 L HA 0.287 4.625 4.340 -0.002 0.000 0.207 430 L C 2.889 179.727 176.870 -0.054 0.000 1.094 430 L CA 1.361 56.161 54.840 -0.067 0.000 0.790 430 L CB -0.329 41.700 42.059 -0.051 0.000 0.932 430 L HN 0.184 nan 8.230 nan 0.000 0.447 431 G N -1.170 107.610 108.800 -0.033 0.000 2.443 431 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.219 431 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.219 431 G C 1.589 176.484 174.900 -0.009 0.000 1.131 431 G CA 0.740 45.839 45.100 -0.003 0.000 0.775 431 G HN 0.498 nan 8.290 nan 0.000 0.547 432 A N 0.715 123.519 122.820 -0.028 0.000 1.840 432 A HA 0.017 4.336 4.320 -0.002 0.000 0.214 432 A C 2.498 180.050 177.584 -0.053 0.000 1.198 432 A CA 2.286 54.313 52.037 -0.015 0.000 0.608 432 A CB -0.971 17.999 19.000 -0.050 0.000 0.839 432 A HN 0.256 nan 8.150 nan 0.000 0.443 433 T N 0.481 114.983 114.554 -0.087 0.000 2.977 433 T HA 0.015 4.363 4.350 -0.002 0.000 0.271 433 T C 1.665 176.251 174.700 -0.190 0.000 1.105 433 T CA 0.980 63.010 62.100 -0.117 0.000 1.116 433 T CB -0.224 68.579 68.868 -0.108 0.000 0.878 433 T HN 0.293 nan 8.240 nan 0.000 0.509 434 L N 0.106 121.208 121.223 -0.201 0.000 2.102 434 L HA 0.080 4.419 4.340 -0.002 0.000 0.202 434 L C 2.341 178.935 176.870 -0.460 0.000 1.076 434 L CA 0.741 55.351 54.840 -0.383 0.000 0.761 434 L CB -0.318 41.615 42.059 -0.211 0.000 0.921 434 L HN 0.234 nan 8.230 nan 0.000 0.444 435 L N -0.227 120.903 121.223 -0.154 0.000 2.217 435 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 435 L C 2.722 179.563 176.870 -0.048 0.000 1.107 435 L CA 1.486 56.309 54.840 -0.028 0.000 0.783 435 L CB -1.257 40.838 42.059 0.060 0.000 0.919 435 L HN 0.198 nan 8.230 nan 0.000 0.442 436 A N -0.672 122.095 122.820 -0.087 0.000 1.969 436 A HA -0.239 4.079 4.320 -0.002 0.000 0.218 436 A C 2.273 179.802 177.584 -0.091 0.000 1.169 436 A CA 1.508 53.504 52.037 -0.068 0.000 0.635 436 A CB -0.325 18.633 19.000 -0.069 0.000 0.810 436 A HN 0.514 nan 8.150 nan 0.000 0.445 437 Q N -1.196 118.483 119.800 -0.202 0.000 2.020 437 Q HA -0.124 4.215 4.340 -0.002 0.000 0.198 437 Q C 1.253 177.210 176.000 -0.073 0.000 0.974 437 Q CA 1.557 57.230 55.803 -0.216 0.000 0.829 437 Q CB -0.244 28.257 28.738 -0.396 0.000 0.894 437 Q HN 0.537 nan 8.270 nan 0.000 0.433 438 F N 0.923 120.883 119.950 0.016 0.000 2.722 438 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 438 F C 1.558 177.368 175.800 0.016 0.000 1.175 438 F CA 1.212 59.222 58.000 0.018 0.000 1.462 438 F CB -0.367 38.646 39.000 0.021 0.000 1.111 438 F HN 0.193 nan 8.300 nan 0.000 0.592 439 T N -3.956 110.687 114.554 0.149 0.000 3.266 439 T HA 0.486 4.835 4.350 -0.002 0.000 0.278 439 T C 1.492 176.227 174.700 0.058 0.000 1.010 439 T CA 0.115 62.274 62.100 0.098 0.000 0.909 439 T CB 0.017 68.928 68.868 0.072 0.000 1.122 439 T HN 0.370 nan 8.240 nan 0.000 0.536 440 G N 0.676 109.515 108.800 0.065 0.000 2.166 440 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.260 440 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.260 440 G C 0.630 175.538 174.900 0.012 0.000 0.986 440 G CA -0.055 45.070 45.100 0.041 0.000 0.683 440 G HN 1.093 nan 8.290 nan 0.000 0.527 441 G N -0.787 108.008 108.800 -0.009 0.000 2.684 441 G HA2 0.534 4.492 3.960 -0.002 0.000 0.255 441 G HA3 0.534 4.492 3.960 -0.002 0.000 0.255 441 G C 0.022 174.910 174.900 -0.020 0.000 1.219 441 G CA 0.105 45.188 45.100 -0.029 0.000 0.901 441 G HN 0.568 nan 8.290 nan 0.000 0.548 442 K N 0.068 120.454 120.400 -0.023 0.000 2.477 442 K HA 0.338 4.657 4.320 -0.002 0.000 0.255 442 K C -2.833 173.760 176.600 -0.012 0.000 0.952 442 K CA -1.783 54.501 56.287 -0.005 0.000 0.826 442 K CB 2.625 35.132 32.500 0.013 0.000 1.331 442 K HN 0.103 nan 8.250 nan 0.000 0.437 443 P HA -0.086 nan 4.420 nan 0.000 0.254 443 P C 0.746 178.052 177.300 0.010 0.000 1.186 443 P CA 0.183 63.286 63.100 0.005 0.000 0.868 443 P CB 0.212 31.941 31.700 0.048 0.000 0.856 444 L N 3.327 124.514 121.223 -0.059 0.000 2.270 444 L HA -0.254 4.084 4.340 -0.002 0.000 0.217 444 L C 1.215 178.122 176.870 0.061 0.000 1.107 444 L CA 1.971 56.780 54.840 -0.052 0.000 0.772 444 L CB -0.403 41.560 42.059 -0.159 0.000 0.902 444 L HN 0.541 nan 8.230 nan 0.000 0.439 445 H N -1.722 117.395 119.070 0.078 0.000 2.525 445 H HA 0.105 4.659 4.556 -0.003 0.000 0.275 445 H C 2.356 177.743 175.328 0.100 0.000 0.984 445 H CA 0.848 56.968 56.048 0.120 0.000 1.264 445 H CB 0.392 30.254 29.762 0.167 0.000 1.432 445 H HN 0.297 nan 8.280 nan 0.000 0.549 446 S N 0.188 116.007 115.700 0.199 0.000 2.404 446 S HA 0.058 4.527 4.470 -0.002 0.000 0.223 446 S C 2.367 177.033 174.600 0.111 0.000 1.040 446 S CA 0.546 58.831 58.200 0.142 0.000 0.957 446 S CB 0.047 63.325 63.200 0.130 0.000 0.826 446 S HN 0.469 nan 8.310 nan 0.000 0.491 447 A N 1.524 124.402 122.820 0.097 0.000 2.024 447 A HA -0.051 4.267 4.320 -0.002 0.000 0.220 447 A C 1.920 179.553 177.584 0.082 0.000 1.164 447 A CA 1.180 53.260 52.037 0.072 0.000 0.643 447 A CB -0.727 18.304 19.000 0.051 0.000 0.806 447 A HN 0.521 nan 8.150 nan 0.000 0.451 448 I N -1.362 119.280 120.570 0.121 0.000 2.716 448 I HA -0.098 4.071 4.170 -0.002 0.000 0.259 448 I C 2.257 178.431 176.117 0.095 0.000 1.172 448 I CA 0.389 61.765 61.300 0.127 0.000 1.478 448 I CB -0.136 37.985 38.000 0.202 0.000 1.104 448 I HN 0.336 nan 8.210 nan 0.000 0.439 449 L N 1.532 122.810 121.223 0.093 0.000 2.007 449 L HA 0.032 4.370 4.340 -0.002 0.000 0.205 449 L C 2.617 179.516 176.870 0.048 0.000 1.073 449 L CA 2.061 56.940 54.840 0.065 0.000 0.744 449 L CB -0.951 41.148 42.059 0.067 0.000 0.898 449 L HN 0.162 nan 8.230 nan 0.000 0.435 450 A N -0.487 122.363 122.820 0.050 0.000 2.042 450 A HA -0.236 4.082 4.320 -0.002 0.000 0.222 450 A C 2.373 179.971 177.584 0.025 0.000 1.167 450 A CA 1.726 53.782 52.037 0.032 0.000 0.649 450 A CB -0.536 18.483 19.000 0.031 0.000 0.809 450 A HN 0.474 nan 8.150 nan 0.000 0.457 451 R N -1.519 119.000 120.500 0.032 0.000 2.057 451 R HA -0.011 4.328 4.340 -0.002 0.000 0.224 451 R C 2.049 178.359 176.300 0.016 0.000 1.136 451 R CA 1.623 57.736 56.100 0.021 0.000 0.968 451 R CB -1.232 29.083 30.300 0.026 0.000 0.863 451 R HN 0.470 nan 8.270 nan 0.000 0.433 452 T N 1.884 116.452 114.554 0.023 0.000 3.025 452 T HA -0.068 4.280 4.350 -0.002 0.000 0.270 452 T C 1.479 176.188 174.700 0.015 0.000 1.126 452 T CA 0.675 62.786 62.100 0.018 0.000 1.105 452 T CB -0.035 68.847 68.868 0.024 0.000 0.884 452 T HN -0.051 nan 8.240 nan 0.000 0.522 453 L N 0.097 121.330 121.223 0.016 0.000 2.408 453 L HA 0.488 4.826 4.340 -0.002 0.000 0.215 453 L C 2.185 179.059 176.870 0.007 0.000 1.081 453 L CA 0.564 55.411 54.840 0.012 0.000 0.840 453 L CB -0.323 41.744 42.059 0.014 0.000 1.002 453 L HN 0.139 nan 8.230 nan 0.000 0.468 454 A N -1.378 121.446 122.820 0.006 0.000 2.275 454 A HA 0.004 4.322 4.320 -0.002 0.000 0.212 454 A C 1.973 179.558 177.584 0.002 0.000 1.201 454 A CA 0.382 52.421 52.037 0.002 0.000 0.843 454 A CB -0.331 18.669 19.000 0.001 0.000 0.873 454 A HN 0.310 nan 8.150 nan 0.000 0.492 455 K N -0.409 119.993 120.400 0.003 0.000 2.358 455 K HA 0.137 4.455 4.320 -0.002 0.000 0.200 455 K C 1.501 178.104 176.600 0.005 0.000 1.030 455 K CA 0.466 56.753 56.287 0.001 0.000 1.097 455 K CB 0.065 32.562 32.500 -0.005 0.000 0.862 455 K HN 0.445 nan 8.250 nan 0.000 0.534 456 Q N 0.900 120.704 119.800 0.006 0.000 2.402 456 Q HA -0.039 4.299 4.340 -0.002 0.000 0.206 456 Q C 1.068 177.073 176.000 0.007 0.000 0.919 456 Q CA 0.809 56.617 55.803 0.008 0.000 0.923 456 Q CB 0.453 29.197 28.738 0.009 0.000 1.048 456 Q HN 0.496 nan 8.270 nan 0.000 0.515 457 E N -1.429 118.774 120.200 0.005 0.000 2.539 457 E HA 0.354 4.702 4.350 -0.002 0.000 0.215 457 E C 0.137 176.739 176.600 0.004 0.000 0.965 457 E CA 0.080 56.483 56.400 0.004 0.000 1.019 457 E CB 0.691 30.393 29.700 0.002 0.000 1.059 457 E HN 0.206 nan 8.360 nan 0.000 0.496 458 A N 0.000 122.822 122.820 0.004 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.039 52.037 0.004 0.000 0.836 458 A CB 0.000 19.001 19.000 0.002 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486