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 3k9y_1_A DATA FIRST_RESID 54 DATA SEQUENCE NVTDLPGPTN WPLLGSLLEI FWKGGLKKQH DTLAEYHKKY GQIFRMKLGS DATA SEQUENCE FDSVHLGSPS LLEALYRTES AHPQRLEIKP WKAYRDHRNE AYGLMILEGQ DATA SEQUENCE EWQRVRSAFQ KKLMKPVEIM KLDKKINEVL ADFLERMDEL CDERGRIPDL DATA SEQUENCE YSELNKWSFE SICLVLYEKR FGLLQKETEE EALTFITAIK TMMSTFGKMM DATA SEQUENCE VTPVELHKRL NTKVWQAHTL AWDTIFKSVK PCIDNRLQRY SQQPGADFLC DATA SEQUENCE DIYQQDHLSK KELYAAVTEL QLAAVETTAN SLMWILYNLS RNPQAQRRLL DATA SEQUENCE QEVQSVLPDN QTPRAEDLRN MPYLKACLKE SMRLTPSVPF TTRTLDKPTV DATA SEQUENCE LGEYALPKGT VLTLNTQVLG SSEDNFEDSH KFRPERWLQK EKKINPFAHL DATA SEQUENCE PFGIGKRMCI GRRLAELQLH LALCWIIQKY DIVATDNEPV EMLHLGILVP DATA SEQUENCE SRELPIAFRP R 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 54 N HA 0.000 nan 4.740 nan 0.000 0.220 54 N C 0.000 175.470 175.510 -0.067 0.000 1.280 54 N CA 0.000 52.946 53.050 -0.173 0.000 0.885 54 N CB 0.000 38.362 38.487 -0.208 0.000 1.341 55 V N -0.395 119.535 119.914 0.028 0.000 3.110 55 V HA 0.130 4.248 4.120 -0.004 0.000 0.233 55 V C 0.578 176.736 176.094 0.107 0.000 1.550 55 V CA 0.534 62.890 62.300 0.095 0.000 1.186 55 V CB 0.820 32.659 31.823 0.027 0.000 1.052 55 V HN 0.716 nan 8.190 nan 0.000 0.452 56 T N 0.575 115.164 114.554 0.059 0.000 3.258 56 T HA 0.169 4.517 4.350 -0.004 0.000 0.259 56 T C 0.644 175.372 174.700 0.047 0.000 0.963 56 T CA 0.391 62.507 62.100 0.028 0.000 0.919 56 T CB 0.101 68.958 68.868 -0.018 0.000 1.110 56 T HN 0.382 nan 8.240 nan 0.000 0.550 57 D N 0.671 121.173 120.400 0.170 0.000 2.407 57 D HA 0.163 4.801 4.640 -0.004 0.000 0.208 57 D C 1.784 178.232 176.300 0.246 0.000 1.083 57 D CA -0.106 53.999 54.000 0.175 0.000 0.844 57 D CB -0.140 40.727 40.800 0.112 0.000 0.967 57 D HN 0.360 nan 8.370 nan 0.000 0.506 58 L N -1.445 119.888 121.223 0.184 0.000 3.550 58 L HA -0.314 4.023 4.340 -0.004 0.000 0.078 58 L C -1.288 175.530 176.870 -0.087 0.000 4.128 58 L CA 1.793 56.571 54.840 -0.103 0.000 0.980 58 L CB -3.062 38.921 42.059 -0.127 0.000 3.345 58 L HN 0.131 nan 8.230 nan 0.000 0.642 59 P HA 0.542 nan 4.420 nan 0.000 0.346 59 P C -0.016 177.088 177.300 -0.326 0.000 1.325 59 P CA 0.800 63.785 63.100 -0.191 0.000 0.803 59 P CB 1.477 33.039 31.700 -0.229 0.000 1.856 60 G N -1.955 106.382 108.800 -0.773 0.000 2.325 60 G HA2 0.360 4.318 3.960 -0.004 0.000 0.295 60 G HA3 0.360 4.318 3.960 -0.004 0.000 0.295 60 G C -3.213 171.014 174.900 -1.121 0.000 1.274 60 G CA -0.652 43.938 45.100 -0.849 0.000 0.857 60 G HN 0.387 nan 8.290 nan 0.000 0.499 61 P HA 0.325 nan 4.420 nan 0.000 0.278 61 P C 0.243 177.186 177.300 -0.595 0.000 1.238 61 P CA 0.125 63.025 63.100 -0.333 0.000 0.794 61 P CB 0.833 32.447 31.700 -0.143 0.000 0.955 62 T N 2.569 116.571 114.554 -0.920 0.000 2.897 62 T HA -0.104 4.244 4.350 -0.004 0.000 0.304 62 T C 1.360 175.238 174.700 -1.370 0.000 1.051 62 T CA 0.558 61.866 62.100 -1.320 0.000 1.132 62 T CB -0.440 67.341 68.868 -1.811 0.000 1.066 62 T HN 0.439 nan 8.240 nan 0.000 0.518 63 N N 2.335 120.570 118.700 -0.775 0.000 2.375 63 N HA -0.030 4.707 4.740 -0.004 0.000 0.220 63 N C 0.022 175.420 175.510 -0.187 0.000 1.170 63 N CA -0.230 52.593 53.050 -0.377 0.000 0.833 63 N CB 0.064 38.411 38.487 -0.233 0.000 1.069 63 N HN 0.574 nan 8.380 nan 0.000 0.479 64 W N 1.544 122.832 121.300 -0.020 0.000 2.669 64 W HA -0.176 4.481 4.660 -0.005 0.000 0.299 64 W C -1.963 174.557 176.519 0.002 0.000 0.794 64 W CA -0.548 56.791 57.345 -0.010 0.000 0.884 64 W CB -1.048 28.410 29.460 -0.004 0.000 1.024 64 W HN 0.180 nan 8.180 nan 0.000 0.501 65 P HA -0.173 nan 4.420 nan 0.000 0.267 65 P C 1.116 178.486 177.300 0.116 0.000 1.175 65 P CA 0.657 63.825 63.100 0.113 0.000 0.763 65 P CB 0.344 32.102 31.700 0.096 0.000 0.795 66 L N -0.329 120.943 121.223 0.082 0.000 5.058 66 L HA -0.312 4.025 4.340 -0.004 0.000 0.424 66 L C 1.683 178.613 176.870 0.101 0.000 2.318 66 L CA 2.097 56.984 54.840 0.079 0.000 1.408 66 L CB -2.228 39.873 42.059 0.070 0.000 1.964 66 L HN 0.435 nan 8.230 nan 0.000 0.611 67 L N -1.588 119.714 121.223 0.132 0.000 2.102 67 L HA 0.270 4.607 4.340 -0.004 0.000 0.202 67 L C 1.828 178.807 176.870 0.181 0.000 1.076 67 L CA 2.045 56.980 54.840 0.158 0.000 0.761 67 L CB -1.475 40.690 42.059 0.176 0.000 0.921 67 L HN 0.687 nan 8.230 nan 0.000 0.444 68 G N -0.551 108.378 108.800 0.216 0.000 2.503 68 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.235 68 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.235 68 G C 0.593 175.715 174.900 0.370 0.000 1.179 68 G CA 0.115 45.345 45.100 0.217 0.000 0.944 68 G HN 0.084 nan 8.290 nan 0.000 0.580 69 S N 0.109 116.002 115.700 0.322 0.000 2.631 69 S HA 0.157 4.624 4.470 -0.004 0.000 0.217 69 S C 1.935 176.691 174.600 0.260 0.000 0.958 69 S CA 0.698 59.143 58.200 0.409 0.000 0.920 69 S CB -0.082 63.319 63.200 0.336 0.000 0.776 69 S HN 0.682 nan 8.310 nan 0.000 0.517 70 L N 1.276 122.632 121.223 0.223 0.000 2.740 70 L HA 0.038 4.375 4.340 -0.004 0.000 0.242 70 L C 1.303 178.345 176.870 0.286 0.000 1.175 70 L CA 0.747 55.709 54.840 0.203 0.000 0.859 70 L CB -0.351 41.848 42.059 0.233 0.000 0.992 70 L HN 0.277 nan 8.230 nan 0.000 0.454 71 L N -1.213 120.128 121.223 0.198 0.000 2.194 71 L HA 0.025 4.362 4.340 -0.004 0.000 0.197 71 L C 2.230 179.203 176.870 0.172 0.000 1.106 71 L CA 1.293 56.224 54.840 0.153 0.000 0.785 71 L CB -0.600 41.368 42.059 -0.152 0.000 0.960 71 L HN 0.263 nan 8.230 nan 0.000 0.465 72 E N 0.010 120.214 120.200 0.007 0.000 2.049 72 E HA -0.270 4.077 4.350 -0.004 0.000 0.198 72 E C 2.095 178.759 176.600 0.107 0.000 1.007 72 E CA 1.577 58.020 56.400 0.072 0.000 0.809 72 E CB -0.307 29.451 29.700 0.097 0.000 0.749 72 E HN 0.322 nan 8.360 nan 0.000 0.450 73 I N 0.256 120.857 120.570 0.052 0.000 2.358 73 I HA -0.289 3.878 4.170 -0.004 0.000 0.257 73 I C 1.911 177.848 176.117 -0.301 0.000 1.123 73 I CA 1.708 62.921 61.300 -0.145 0.000 1.393 73 I CB -0.886 36.965 38.000 -0.248 0.000 1.073 73 I HN 0.093 nan 8.210 nan 0.000 0.437 74 F N -1.918 118.079 119.950 0.079 0.000 2.419 74 F HA 0.051 4.575 4.527 -0.004 0.000 0.283 74 F C 1.753 177.565 175.800 0.020 0.000 1.044 74 F CA -0.044 57.975 58.000 0.032 0.000 1.376 74 F CB -0.663 38.354 39.000 0.028 0.000 1.131 74 F HN 0.014 nan 8.300 nan 0.000 0.585 75 W N 2.907 124.279 121.300 0.119 0.000 2.785 75 W HA 0.070 4.727 4.660 -0.005 0.000 0.396 75 W C 0.215 176.727 176.519 -0.012 0.000 0.946 75 W CA 0.951 58.311 57.345 0.026 0.000 2.096 75 W CB -0.700 28.738 29.460 -0.036 0.000 0.812 75 W HN 0.234 nan 8.180 nan 0.000 0.674 76 K N -1.575 118.889 120.400 0.108 0.000 2.464 76 K HA 0.107 4.425 4.320 -0.004 0.000 0.181 76 K C 0.943 177.530 176.600 -0.022 0.000 1.786 76 K CA 0.521 56.828 56.287 0.033 0.000 1.021 76 K CB 0.957 33.458 32.500 0.002 0.000 1.603 76 K HN 0.071 nan 8.250 nan 0.000 0.570 77 G N 0.521 109.313 108.800 -0.013 0.000 3.110 77 G HA2 0.158 4.116 3.960 -0.004 0.000 0.205 77 G HA3 0.158 4.116 3.960 -0.004 0.000 0.205 77 G C 0.430 175.327 174.900 -0.006 0.000 1.019 77 G CA 0.044 45.128 45.100 -0.027 0.000 0.826 77 G HN 0.645 nan 8.290 nan 0.000 0.481 78 G N -0.395 108.363 108.800 -0.070 0.000 2.548 78 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.208 78 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.208 78 G C 0.834 175.560 174.900 -0.289 0.000 1.308 78 G CA -0.040 44.962 45.100 -0.164 0.000 0.924 78 G HN 0.948 nan 8.290 nan 0.000 0.540 79 L N 0.754 121.843 121.223 -0.223 0.000 2.093 79 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 79 L C 3.027 179.841 176.870 -0.093 0.000 1.085 79 L CA 2.320 57.056 54.840 -0.172 0.000 0.755 79 L CB -0.553 41.441 42.059 -0.110 0.000 0.904 79 L HN 0.834 nan 8.230 nan 0.000 0.435 80 K N 0.254 120.633 120.400 -0.034 0.000 2.442 80 K HA -0.177 4.140 4.320 -0.004 0.000 0.198 80 K C 1.436 178.035 176.600 -0.001 0.000 1.044 80 K CA 1.317 57.621 56.287 0.028 0.000 0.948 80 K CB -0.086 32.438 32.500 0.041 0.000 0.762 80 K HN 0.202 nan 8.250 nan 0.000 0.472 81 K N 0.696 121.012 120.400 -0.140 0.000 2.478 81 K HA 0.045 4.362 4.320 -0.004 0.000 0.205 81 K C 1.365 177.685 176.600 -0.467 0.000 1.033 81 K CA -0.124 55.955 56.287 -0.347 0.000 1.091 81 K CB 0.525 32.912 32.500 -0.189 0.000 0.844 81 K HN 0.229 nan 8.250 nan 0.000 0.507 82 Q N 1.150 120.789 119.800 -0.270 0.000 2.077 82 Q HA -0.243 4.094 4.340 -0.004 0.000 0.206 82 Q C 1.934 177.933 176.000 -0.002 0.000 0.989 82 Q CA 1.969 57.715 55.803 -0.095 0.000 0.853 82 Q CB -0.073 28.694 28.738 0.049 0.000 0.907 82 Q HN 0.567 nan 8.270 nan 0.000 0.418 83 H N -0.694 118.531 119.070 0.257 0.000 2.390 83 H HA -0.141 4.413 4.556 -0.004 0.000 0.298 83 H C 1.202 176.609 175.328 0.132 0.000 1.106 83 H CA 1.267 57.462 56.048 0.244 0.000 1.297 83 H CB -0.318 29.477 29.762 0.055 0.000 1.375 83 H HN 0.385 nan 8.280 nan 0.000 0.509 84 D N 1.097 121.375 120.400 -0.204 0.000 2.077 84 D HA -0.119 4.519 4.640 -0.004 0.000 0.196 84 D C 2.474 178.730 176.300 -0.072 0.000 0.986 84 D CA 2.735 56.720 54.000 -0.024 0.000 0.829 84 D CB -0.260 40.468 40.800 -0.121 0.000 0.983 84 D HN 0.617 nan 8.370 nan 0.000 0.453 85 T N 0.173 114.623 114.554 -0.173 0.000 2.759 85 T HA -0.118 4.229 4.350 -0.004 0.000 0.269 85 T C 2.416 176.863 174.700 -0.423 0.000 1.042 85 T CA 0.701 62.606 62.100 -0.325 0.000 1.140 85 T CB -0.722 67.941 68.868 -0.342 0.000 0.864 85 T HN 0.086 nan 8.240 nan 0.000 0.455 86 L N 1.006 122.190 121.223 -0.065 0.000 2.131 86 L HA 0.004 4.342 4.340 -0.004 0.000 0.210 86 L C 3.324 180.389 176.870 0.326 0.000 1.092 86 L CA 1.128 56.121 54.840 0.256 0.000 0.759 86 L CB -0.799 41.570 42.059 0.516 0.000 0.903 86 L HN 0.392 nan 8.230 nan 0.000 0.435 87 A N -0.073 122.874 122.820 0.213 0.000 1.933 87 A HA -0.216 4.101 4.320 -0.004 0.000 0.218 87 A C 2.177 179.821 177.584 0.100 0.000 1.175 87 A CA 1.651 53.807 52.037 0.198 0.000 0.628 87 A CB -0.336 18.742 19.000 0.131 0.000 0.814 87 A HN 0.469 nan 8.150 nan 0.000 0.444 88 E N -1.248 118.915 120.200 -0.061 0.000 2.028 88 E HA -0.168 4.180 4.350 -0.004 0.000 0.190 88 E C 1.889 178.383 176.600 -0.177 0.000 0.984 88 E CA 1.251 57.567 56.400 -0.140 0.000 0.800 88 E CB -0.367 29.195 29.700 -0.231 0.000 0.758 88 E HN 0.706 nan 8.360 nan 0.000 0.448 89 Y N 1.059 121.211 120.300 -0.248 0.000 2.069 89 Y HA -0.274 4.273 4.550 -0.004 0.000 0.278 89 Y C 2.418 177.909 175.900 -0.683 0.000 1.175 89 Y CA 1.240 58.964 58.100 -0.627 0.000 1.134 89 Y CB -1.040 36.924 38.460 -0.827 0.000 0.965 89 Y HN 0.254 nan 8.280 nan 0.000 0.498 90 H N -0.121 118.866 119.070 -0.138 0.000 2.387 90 H HA -0.159 4.395 4.556 -0.004 0.000 0.299 90 H C 2.295 177.607 175.328 -0.027 0.000 1.099 90 H CA 1.754 57.816 56.048 0.024 0.000 1.315 90 H CB -0.026 29.868 29.762 0.219 0.000 1.380 90 H HN 0.342 nan 8.280 nan 0.000 0.513 91 K N 0.667 121.097 120.400 0.049 0.000 2.025 91 K HA -0.147 4.170 4.320 -0.004 0.000 0.207 91 K C 2.156 178.702 176.600 -0.091 0.000 1.049 91 K CA 1.195 57.482 56.287 -0.000 0.000 0.933 91 K CB 0.227 32.713 32.500 -0.023 0.000 0.714 91 K HN -0.042 nan 8.250 nan 0.000 0.438 92 K N 0.343 120.596 120.400 -0.245 0.000 1.987 92 K HA -0.159 4.158 4.320 -0.004 0.000 0.222 92 K C 1.467 177.850 176.600 -0.362 0.000 1.029 92 K CA 1.805 57.831 56.287 -0.434 0.000 1.011 92 K CB -0.714 31.255 32.500 -0.886 0.000 0.769 92 K HN 0.075 nan 8.250 nan 0.000 0.444 93 Y N 1.127 121.332 120.300 -0.158 0.000 2.749 93 Y HA 0.162 4.710 4.550 -0.004 0.000 0.321 93 Y C 1.183 177.067 175.900 -0.026 0.000 1.195 93 Y CA 0.441 58.462 58.100 -0.132 0.000 1.338 93 Y CB -1.223 37.084 38.460 -0.256 0.000 1.017 93 Y HN 0.494 nan 8.280 nan 0.000 0.517 94 G N 0.042 108.897 108.800 0.092 0.000 2.804 94 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.230 94 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.230 94 G C 0.814 175.875 174.900 0.269 0.000 1.386 94 G CA 0.180 45.377 45.100 0.162 0.000 0.875 94 G HN 0.347 nan 8.290 nan 0.000 0.557 95 Q N -0.914 119.030 119.800 0.241 0.000 2.231 95 Q HA -0.208 4.130 4.340 -0.004 0.000 0.217 95 Q C 1.248 177.450 176.000 0.336 0.000 1.013 95 Q CA 2.282 58.242 55.803 0.262 0.000 0.917 95 Q CB -0.039 28.803 28.738 0.175 0.000 0.968 95 Q HN 0.990 nan 8.270 nan 0.000 0.414 96 I N -1.619 119.121 120.570 0.285 0.000 2.913 96 I HA 0.464 4.631 4.170 -0.004 0.000 0.302 96 I C -1.226 175.038 176.117 0.245 0.000 1.246 96 I CA -0.953 60.486 61.300 0.231 0.000 1.010 96 I CB 1.619 39.644 38.000 0.041 0.000 1.259 96 I HN 0.227 nan 8.210 nan 0.000 0.434 97 F N 3.922 123.810 119.950 -0.104 0.000 3.732 97 F HA 0.798 5.323 4.527 -0.004 0.000 0.330 97 F C -1.934 173.760 175.800 -0.177 0.000 1.111 97 F CA -0.979 56.912 58.000 -0.181 0.000 0.854 97 F CB 0.635 39.552 39.000 -0.139 0.000 1.653 97 F HN 0.540 nan 8.300 nan 0.000 0.508 98 R N 1.178 121.448 120.500 -0.383 0.000 2.687 98 R HA 0.708 5.045 4.340 -0.004 0.000 0.265 98 R C -1.738 174.415 176.300 -0.245 0.000 1.048 98 R CA -0.465 55.370 56.100 -0.441 0.000 0.884 98 R CB 1.326 31.469 30.300 -0.261 0.000 1.258 98 R HN 1.226 nan 8.270 nan 0.000 0.469 99 M N -0.003 119.467 119.600 -0.215 0.000 2.664 99 M HA 0.637 5.115 4.480 -0.004 0.000 0.279 99 M C -1.547 174.755 176.300 0.004 0.000 1.275 99 M CA -0.894 54.347 55.300 -0.097 0.000 0.829 99 M CB 2.997 35.547 32.600 -0.085 0.000 1.727 99 M HN 0.624 nan 8.290 nan 0.000 0.459 100 K N 2.450 122.880 120.400 0.050 0.000 2.579 100 K HA 0.537 4.855 4.320 -0.004 0.000 0.250 100 K C -1.935 174.768 176.600 0.172 0.000 0.952 100 K CA -0.487 55.866 56.287 0.110 0.000 0.857 100 K CB 1.517 34.042 32.500 0.041 0.000 1.123 100 K HN 0.846 nan 8.250 nan 0.000 0.433 101 L N 4.745 126.120 121.223 0.253 0.000 2.268 101 L HA 0.357 4.695 4.340 -0.004 0.000 0.289 101 L C 1.016 178.007 176.870 0.200 0.000 1.064 101 L CA -0.134 54.822 54.840 0.193 0.000 0.824 101 L CB 0.297 42.424 42.059 0.114 0.000 1.202 101 L HN 1.056 nan 8.230 nan 0.000 0.433 102 G N 3.173 112.072 108.800 0.166 0.000 2.547 102 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.271 102 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.271 102 G C 0.697 175.679 174.900 0.137 0.000 1.209 102 G CA 0.310 45.496 45.100 0.143 0.000 0.959 102 G HN 0.788 nan 8.290 nan 0.000 0.563 103 S N -0.543 115.234 115.700 0.128 0.000 2.603 103 S HA 0.357 4.825 4.470 -0.004 0.000 0.220 103 S C 0.657 175.325 174.600 0.114 0.000 0.967 103 S CA 0.964 59.221 58.200 0.095 0.000 0.920 103 S CB -0.007 63.236 63.200 0.073 0.000 0.773 103 S HN 1.346 nan 8.310 nan 0.000 0.529 104 F N 2.999 122.959 119.950 0.016 0.000 2.421 104 F HA 0.550 5.074 4.527 -0.005 0.000 0.358 104 F C -0.234 175.565 175.800 -0.001 0.000 1.115 104 F CA -1.177 56.826 58.000 0.006 0.000 1.160 104 F CB 0.528 39.534 39.000 0.010 0.000 1.123 104 F HN 0.047 nan 8.300 nan 0.000 0.508 105 D N 4.008 124.100 120.400 -0.514 0.000 2.248 105 D HA 0.569 5.206 4.640 -0.004 0.000 0.246 105 D C -1.337 174.612 176.300 -0.584 0.000 1.027 105 D CA -0.137 53.641 54.000 -0.370 0.000 0.853 105 D CB 1.781 42.445 40.800 -0.226 0.000 1.243 105 D HN 0.530 nan 8.370 nan 0.000 0.462 106 S N 2.068 117.597 115.700 -0.286 0.000 2.567 106 S HA 0.493 4.960 4.470 -0.004 0.000 0.270 106 S C -2.048 172.496 174.600 -0.095 0.000 1.152 106 S CA -0.813 57.255 58.200 -0.220 0.000 0.835 106 S CB 1.219 64.338 63.200 -0.134 0.000 1.115 106 S HN 0.422 nan 8.310 nan 0.000 0.459 107 V N 3.786 123.621 119.914 -0.132 0.000 2.459 107 V HA 0.674 4.791 4.120 -0.004 0.000 0.295 107 V C -1.446 174.561 176.094 -0.145 0.000 1.029 107 V CA -0.274 61.931 62.300 -0.158 0.000 0.874 107 V CB 1.180 32.890 31.823 -0.188 0.000 0.985 107 V HN 1.022 nan 8.190 nan 0.000 0.438 108 H N 6.574 125.343 119.070 -0.501 0.000 2.562 108 H HA 0.618 5.171 4.556 -0.004 0.000 0.314 108 H C -0.610 174.707 175.328 -0.018 0.000 1.079 108 H CA -0.623 55.250 56.048 -0.291 0.000 1.349 108 H CB 1.299 30.771 29.762 -0.483 0.000 1.432 108 H HN 0.437 nan 8.280 nan 0.000 0.479 109 L N 2.606 123.929 121.223 0.167 0.000 2.287 109 L HA 0.467 4.804 4.340 -0.004 0.000 0.287 109 L C 1.004 177.994 176.870 0.200 0.000 1.022 109 L CA -0.149 54.801 54.840 0.183 0.000 0.814 109 L CB 1.369 43.470 42.059 0.070 0.000 1.217 109 L HN 0.908 nan 8.230 nan 0.000 0.420 110 G N 1.388 110.315 108.800 0.211 0.000 4.855 110 G HA2 0.537 4.494 3.960 -0.004 0.000 0.275 110 G HA3 0.537 4.494 3.960 -0.004 0.000 0.275 110 G C -0.561 174.382 174.900 0.072 0.000 1.282 110 G CA -0.097 44.980 45.100 -0.039 0.000 0.930 110 G HN 0.511 nan 8.290 nan 0.000 0.575 111 S N -0.202 115.557 115.700 0.098 0.000 2.543 111 S HA 0.421 4.889 4.470 -0.004 0.000 0.274 111 S C -2.372 172.288 174.600 0.100 0.000 1.149 111 S CA -0.663 57.600 58.200 0.105 0.000 0.866 111 S CB 2.692 65.959 63.200 0.112 0.000 1.111 111 S HN -0.017 nan 8.310 nan 0.000 0.457 112 P HA -0.056 nan 4.420 nan 0.000 0.220 112 P C 1.383 178.725 177.300 0.069 0.000 1.148 112 P CA 0.885 64.067 63.100 0.137 0.000 0.803 112 P CB 0.252 32.035 31.700 0.139 0.000 0.782 113 S N -0.547 115.183 115.700 0.050 0.000 2.326 113 S HA -0.094 4.373 4.470 -0.004 0.000 0.211 113 S C 1.825 176.411 174.600 -0.022 0.000 1.031 113 S CA 0.932 59.142 58.200 0.015 0.000 0.985 113 S CB -1.189 62.034 63.200 0.039 0.000 0.961 113 S HN -0.049 nan 8.310 nan 0.000 0.436 114 L N 1.561 122.794 121.223 0.015 0.000 2.151 114 L HA -0.169 4.168 4.340 -0.004 0.000 0.215 114 L C 2.464 179.316 176.870 -0.029 0.000 1.084 114 L CA 0.820 55.666 54.840 0.009 0.000 0.764 114 L CB -0.579 41.508 42.059 0.048 0.000 0.891 114 L HN 0.397 nan 8.230 nan 0.000 0.435 115 L N -0.343 120.854 121.223 -0.044 0.000 2.072 115 L HA -0.190 4.148 4.340 -0.004 0.000 0.205 115 L C 2.499 179.158 176.870 -0.351 0.000 1.079 115 L CA 1.820 56.608 54.840 -0.087 0.000 0.752 115 L CB -0.821 41.259 42.059 0.036 0.000 0.906 115 L HN 0.375 nan 8.230 nan 0.000 0.436 116 E N 0.137 119.987 120.200 -0.584 0.000 2.107 116 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 116 E C 1.677 178.110 176.600 -0.278 0.000 0.982 116 E CA 0.823 56.736 56.400 -0.811 0.000 0.809 116 E CB 0.025 29.333 29.700 -0.654 0.000 0.756 116 E HN 0.349 nan 8.360 nan 0.000 0.459 117 A N 0.247 122.968 122.820 -0.165 0.000 2.176 117 A HA 0.078 4.396 4.320 -0.004 0.000 0.214 117 A C 1.161 178.710 177.584 -0.059 0.000 1.327 117 A CA 0.521 52.513 52.037 -0.075 0.000 1.015 117 A CB -0.286 18.692 19.000 -0.035 0.000 0.818 117 A HN 0.378 nan 8.150 nan 0.000 0.500 118 L N -4.210 116.971 121.223 -0.070 0.000 2.726 118 L HA 0.180 4.517 4.340 -0.004 0.000 0.287 118 L C 1.527 178.385 176.870 -0.021 0.000 1.047 118 L CA 0.453 55.272 54.840 -0.035 0.000 1.304 118 L CB -0.502 41.551 42.059 -0.009 0.000 2.440 118 L HN 0.401 nan 8.230 nan 0.000 0.569 119 Y N 0.791 121.014 120.300 -0.129 0.000 2.181 119 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 119 Y C 2.324 178.222 175.900 -0.003 0.000 1.146 119 Y CA 1.714 59.787 58.100 -0.043 0.000 1.164 119 Y CB 0.184 38.595 38.460 -0.081 0.000 0.982 119 Y HN 0.027 nan 8.280 nan 0.000 0.515 120 R N -0.356 120.018 120.500 -0.209 0.000 2.075 120 R HA -0.097 4.240 4.340 -0.004 0.000 0.232 120 R C 2.294 178.486 176.300 -0.181 0.000 1.126 120 R CA 1.694 57.667 56.100 -0.213 0.000 0.963 120 R CB -1.814 28.451 30.300 -0.058 0.000 0.858 120 R HN 0.509 nan 8.270 nan 0.000 0.435 121 T N -0.997 113.484 114.554 -0.123 0.000 3.194 121 T HA 0.008 4.355 4.350 -0.004 0.000 0.251 121 T C 0.677 175.319 174.700 -0.096 0.000 1.132 121 T CA -0.234 61.812 62.100 -0.089 0.000 1.028 121 T CB -0.010 68.824 68.868 -0.057 0.000 0.976 121 T HN 0.266 nan 8.240 nan 0.000 0.535 122 E N 1.865 121.981 120.200 -0.141 0.000 2.459 122 E HA 0.147 4.495 4.350 -0.004 0.000 0.264 122 E C 0.249 176.797 176.600 -0.088 0.000 1.055 122 E CA -0.068 56.265 56.400 -0.112 0.000 0.957 122 E CB 0.486 30.087 29.700 -0.164 0.000 0.952 122 E HN 0.592 nan 8.360 nan 0.000 0.448 123 S N 2.115 117.779 115.700 -0.060 0.000 2.745 123 S HA 0.559 5.026 4.470 -0.004 0.000 0.292 123 S C 0.746 175.322 174.600 -0.040 0.000 1.133 123 S CA -0.220 57.942 58.200 -0.064 0.000 0.998 123 S CB 1.588 64.747 63.200 -0.068 0.000 1.087 123 S HN 0.634 nan 8.310 nan 0.000 0.551 124 A N -0.273 122.495 122.820 -0.087 0.000 2.016 124 A HA 0.153 4.470 4.320 -0.004 0.000 0.217 124 A C 0.808 178.512 177.584 0.201 0.000 1.162 124 A CA 0.622 52.650 52.037 -0.015 0.000 0.662 124 A CB -0.829 18.065 19.000 -0.177 0.000 0.812 124 A HN 0.910 nan 8.150 nan 0.000 0.450 125 H N -0.298 118.789 119.070 0.029 0.000 2.645 125 H HA 0.337 4.890 4.556 -0.004 0.000 0.257 125 H C -2.754 172.459 175.328 -0.193 0.000 1.269 125 H CA -2.308 53.697 56.048 -0.071 0.000 1.409 125 H CB 0.715 30.472 29.762 -0.008 0.000 1.434 125 H HN 0.260 nan 8.280 nan 0.000 0.505 126 P HA 0.073 nan 4.420 nan 0.000 0.274 126 P C -0.728 176.420 177.300 -0.254 0.000 1.256 126 P CA -0.496 62.510 63.100 -0.158 0.000 0.795 126 P CB 0.821 32.453 31.700 -0.113 0.000 1.038 127 Q N -1.230 118.476 119.800 -0.157 0.000 2.438 127 Q HA 0.565 4.902 4.340 -0.004 0.000 0.272 127 Q C -1.151 174.801 176.000 -0.080 0.000 0.994 127 Q CA -1.068 54.642 55.803 -0.154 0.000 0.887 127 Q CB 1.782 30.447 28.738 -0.121 0.000 1.432 127 Q HN 0.188 nan 8.270 nan 0.000 0.392 128 R N 0.633 121.096 120.500 -0.061 0.000 2.705 128 R HA 0.527 4.864 4.340 -0.004 0.000 0.246 128 R C -0.319 175.977 176.300 -0.007 0.000 1.142 128 R CA -0.989 55.099 56.100 -0.019 0.000 1.114 128 R CB 0.518 30.819 30.300 0.003 0.000 1.256 128 R HN 0.495 nan 8.270 nan 0.000 0.536 129 L N 1.514 122.746 121.223 0.015 0.000 2.536 129 L HA -0.106 4.231 4.340 -0.004 0.000 0.294 129 L C 0.596 177.471 176.870 0.009 0.000 1.257 129 L CA 1.083 55.941 54.840 0.030 0.000 0.850 129 L CB -0.036 42.055 42.059 0.053 0.000 1.105 129 L HN 0.508 nan 8.230 nan 0.000 0.517 130 E N 2.866 123.079 120.200 0.021 0.000 2.129 130 E HA 0.163 4.511 4.350 -0.004 0.000 0.283 130 E C -0.479 176.109 176.600 -0.019 0.000 1.080 130 E CA -0.263 56.145 56.400 0.013 0.000 0.867 130 E CB 0.350 30.072 29.700 0.036 0.000 1.056 130 E HN 0.402 nan 8.360 nan 0.000 0.404 131 I N 6.798 127.319 120.570 -0.082 0.000 2.213 131 I HA -0.004 4.164 4.170 -0.004 0.000 0.295 131 I C 1.227 177.280 176.117 -0.106 0.000 1.172 131 I CA -0.042 61.138 61.300 -0.200 0.000 1.443 131 I CB 0.077 37.748 38.000 -0.548 0.000 1.491 131 I HN 0.497 nan 8.210 nan 0.000 0.652 132 K N 3.799 124.193 120.400 -0.010 0.000 2.063 132 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 132 K C -0.704 175.952 176.600 0.093 0.000 1.048 132 K CA 1.300 57.619 56.287 0.054 0.000 0.928 132 K CB -1.191 31.353 32.500 0.074 0.000 0.713 132 K HN 0.403 nan 8.250 nan 0.000 0.442 133 P HA -0.164 nan 4.420 nan 0.000 0.215 133 P C 0.859 178.335 177.300 0.294 0.000 1.153 133 P CA 1.115 64.306 63.100 0.151 0.000 0.853 133 P CB -0.083 31.711 31.700 0.156 0.000 0.788 134 W N 0.438 121.755 121.300 0.028 0.000 2.381 134 W HA 0.004 4.661 4.660 -0.005 0.000 0.301 134 W C 2.238 178.593 176.519 -0.274 0.000 1.205 134 W CA 0.840 58.061 57.345 -0.207 0.000 1.285 134 W CB -1.427 27.867 29.460 -0.277 0.000 1.133 134 W HN 0.001 nan 8.180 nan 0.000 0.521 135 K N 0.078 120.480 120.400 0.003 0.000 2.026 135 K HA -0.123 4.195 4.320 -0.004 0.000 0.208 135 K C 2.295 178.923 176.600 0.046 0.000 1.048 135 K CA 1.863 58.056 56.287 -0.157 0.000 0.929 135 K CB -0.676 31.823 32.500 -0.002 0.000 0.713 135 K HN -0.004 nan 8.250 nan 0.000 0.439 136 A N 0.785 123.705 122.820 0.166 0.000 1.903 136 A HA -0.270 4.047 4.320 -0.004 0.000 0.219 136 A C 2.111 179.882 177.584 0.311 0.000 1.191 136 A CA 1.896 54.106 52.037 0.288 0.000 0.638 136 A CB -1.011 18.241 19.000 0.420 0.000 0.823 136 A HN 0.502 nan 8.150 nan 0.000 0.451 137 Y N 0.458 120.819 120.300 0.101 0.000 2.145 137 Y HA -0.225 4.322 4.550 -0.004 0.000 0.286 137 Y C 2.524 178.371 175.900 -0.088 0.000 1.145 137 Y CA 2.072 60.141 58.100 -0.052 0.000 1.148 137 Y CB -0.141 38.141 38.460 -0.298 0.000 0.981 137 Y HN 0.194 nan 8.280 nan 0.000 0.507 138 R N 0.848 121.299 120.500 -0.083 0.000 2.080 138 R HA -0.172 4.165 4.340 -0.004 0.000 0.236 138 R C 1.773 178.077 176.300 0.007 0.000 1.137 138 R CA 1.712 57.760 56.100 -0.087 0.000 0.943 138 R CB -1.266 28.991 30.300 -0.072 0.000 0.846 138 R HN 0.482 nan 8.270 nan 0.000 0.431 139 D N -0.066 120.417 120.400 0.137 0.000 2.087 139 D HA -0.181 4.457 4.640 -0.004 0.000 0.192 139 D C 1.880 178.235 176.300 0.091 0.000 0.993 139 D CA 1.194 55.282 54.000 0.147 0.000 0.828 139 D CB -0.661 40.248 40.800 0.181 0.000 0.968 139 D HN 0.303 nan 8.370 nan 0.000 0.448 140 H N 1.522 120.582 119.070 -0.016 0.000 2.280 140 H HA -0.111 4.442 4.556 -0.004 0.000 0.294 140 H C 1.964 177.204 175.328 -0.147 0.000 1.064 140 H CA 2.063 58.097 56.048 -0.023 0.000 1.208 140 H CB -0.211 29.614 29.762 0.106 0.000 1.365 140 H HN -0.117 nan 8.280 nan 0.000 0.511 141 R N 1.250 121.692 120.500 -0.096 0.000 2.328 141 R HA -0.095 4.242 4.340 -0.004 0.000 0.207 141 R C -0.024 176.196 176.300 -0.132 0.000 1.056 141 R CA 0.885 56.854 56.100 -0.219 0.000 1.016 141 R CB -0.894 28.957 30.300 -0.747 0.000 0.872 141 R HN 0.630 nan 8.270 nan 0.000 0.471 142 N N 0.425 119.073 118.700 -0.086 0.000 2.725 142 N HA -0.172 4.566 4.740 -0.004 0.000 0.256 142 N C -1.620 173.870 175.510 -0.033 0.000 1.087 142 N CA 0.737 53.771 53.050 -0.026 0.000 0.690 142 N CB -0.673 37.812 38.487 -0.003 0.000 0.891 142 N HN 0.242 nan 8.380 nan 0.000 0.553 143 E N -0.265 119.911 120.200 -0.041 0.000 2.336 143 E HA 0.752 5.099 4.350 -0.004 0.000 0.267 143 E C 0.167 176.848 176.600 0.136 0.000 0.906 143 E CA -0.234 56.152 56.400 -0.024 0.000 0.781 143 E CB 1.539 31.067 29.700 -0.287 0.000 1.261 143 E HN 0.417 nan 8.360 nan 0.000 0.436 144 A N 1.133 124.071 122.820 0.196 0.000 2.325 144 A HA 0.307 4.625 4.320 -0.004 0.000 0.260 144 A C -0.657 177.220 177.584 0.488 0.000 1.133 144 A CA 0.292 52.505 52.037 0.293 0.000 0.801 144 A CB 0.090 19.230 19.000 0.234 0.000 1.092 144 A HN 0.454 nan 8.150 nan 0.000 0.504 145 Y N -1.856 118.524 120.300 0.134 0.000 2.654 145 Y HA 0.645 5.192 4.550 -0.005 0.000 0.327 145 Y C 0.853 176.861 175.900 0.179 0.000 1.122 145 Y CA -0.928 57.262 58.100 0.151 0.000 1.227 145 Y CB 1.574 40.119 38.460 0.142 0.000 1.370 145 Y HN 0.880 nan 8.280 nan 0.000 0.528 146 G N -0.167 108.831 108.800 0.330 0.000 2.706 146 G HA2 0.397 4.355 3.960 -0.004 0.000 0.297 146 G HA3 0.397 4.355 3.960 -0.004 0.000 0.297 146 G C -0.065 175.013 174.900 0.297 0.000 1.403 146 G CA -0.839 44.420 45.100 0.265 0.000 0.954 146 G HN 0.676 nan 8.290 nan 0.000 0.500 147 L N 0.623 122.017 121.223 0.286 0.000 2.466 147 L HA -0.285 4.053 4.340 -0.004 0.000 0.219 147 L C 2.548 179.658 176.870 0.399 0.000 1.105 147 L CA 1.123 56.203 54.840 0.399 0.000 0.791 147 L CB -0.439 41.781 42.059 0.269 0.000 0.890 147 L HN 0.476 nan 8.230 nan 0.000 0.443 148 M N -0.900 118.887 119.600 0.311 0.000 2.287 148 M HA -0.012 4.465 4.480 -0.004 0.000 0.266 148 M C 2.182 178.613 176.300 0.218 0.000 1.079 148 M CA 1.539 57.006 55.300 0.278 0.000 1.146 148 M CB -0.250 32.586 32.600 0.392 0.000 1.374 148 M HN 0.425 nan 8.290 nan 0.000 0.435 149 I N -3.759 116.963 120.570 0.253 0.000 4.312 149 I HA 0.160 4.327 4.170 -0.004 0.000 0.324 149 I C 0.509 176.812 176.117 0.310 0.000 1.298 149 I CA -0.420 61.007 61.300 0.213 0.000 1.231 149 I CB 0.029 38.115 38.000 0.143 0.000 1.152 149 I HN -0.120 nan 8.210 nan 0.000 0.421 150 L N 2.731 124.193 121.223 0.397 0.000 2.554 150 L HA 0.093 4.431 4.340 -0.004 0.000 0.293 150 L C 0.264 177.314 176.870 0.300 0.000 1.252 150 L CA 1.309 56.399 54.840 0.415 0.000 0.862 150 L CB -0.374 41.969 42.059 0.474 0.000 1.113 150 L HN 0.305 nan 8.230 nan 0.000 0.510 151 E N 1.073 121.405 120.200 0.221 0.000 2.416 151 E HA 0.512 4.859 4.350 -0.004 0.000 0.273 151 E C 0.500 177.125 176.600 0.043 0.000 0.935 151 E CA 0.009 56.463 56.400 0.091 0.000 0.784 151 E CB 1.335 31.069 29.700 0.056 0.000 1.301 151 E HN 0.706 nan 8.360 nan 0.000 0.454 152 G N 2.095 110.842 108.800 -0.089 0.000 2.700 152 G HA2 -0.411 3.546 3.960 -0.004 0.000 0.350 152 G HA3 -0.411 3.546 3.960 -0.004 0.000 0.350 152 G C 1.025 175.483 174.900 -0.736 0.000 1.250 152 G CA 1.109 45.939 45.100 -0.451 0.000 0.978 152 G HN 0.492 nan 8.290 nan 0.000 0.551 153 Q N 0.078 119.639 119.800 -0.399 0.000 1.993 153 Q HA -0.068 4.270 4.340 -0.004 0.000 0.202 153 Q C 2.710 178.692 176.000 -0.031 0.000 0.984 153 Q CA 2.059 57.773 55.803 -0.148 0.000 0.837 153 Q CB -0.661 28.081 28.738 0.008 0.000 0.902 153 Q HN 0.843 nan 8.270 nan 0.000 0.423 154 E N -0.150 120.054 120.200 0.007 0.000 2.136 154 E HA -0.244 4.104 4.350 -0.004 0.000 0.202 154 E C 1.656 178.321 176.600 0.109 0.000 1.019 154 E CA 1.519 57.947 56.400 0.046 0.000 0.819 154 E CB -0.332 29.389 29.700 0.036 0.000 0.739 154 E HN 0.406 nan 8.360 nan 0.000 0.458 155 W N 1.750 123.024 121.300 -0.044 0.000 2.338 155 W HA -0.258 4.400 4.660 -0.004 0.000 0.325 155 W C 2.470 178.997 176.519 0.013 0.000 1.206 155 W CA 2.097 59.448 57.345 0.009 0.000 1.257 155 W CB -0.763 28.696 29.460 -0.003 0.000 1.184 155 W HN 0.006 nan 8.180 nan 0.000 0.456 156 Q N 0.569 120.400 119.800 0.052 0.000 2.340 156 Q HA -0.383 3.954 4.340 -0.004 0.000 0.215 156 Q C 2.379 178.223 176.000 -0.261 0.000 0.998 156 Q CA 2.560 58.197 55.803 -0.276 0.000 0.921 156 Q CB -0.497 28.325 28.738 0.139 0.000 0.926 156 Q HN 0.525 nan 8.270 nan 0.000 0.426 157 R N -0.521 119.899 120.500 -0.134 0.000 2.055 157 R HA -0.113 4.225 4.340 -0.004 0.000 0.228 157 R C 2.188 178.421 176.300 -0.111 0.000 1.143 157 R CA 1.659 57.706 56.100 -0.087 0.000 0.945 157 R CB -0.235 30.047 30.300 -0.029 0.000 0.841 157 R HN 0.236 nan 8.270 nan 0.000 0.429 158 V N 1.764 121.623 119.914 -0.091 0.000 2.295 158 V HA -0.246 3.871 4.120 -0.004 0.000 0.246 158 V C 2.526 178.595 176.094 -0.042 0.000 1.049 158 V CA 2.115 64.412 62.300 -0.005 0.000 1.024 158 V CB -0.819 31.062 31.823 0.097 0.000 0.648 158 V HN 0.362 nan 8.190 nan 0.000 0.447 159 R N 1.297 121.603 120.500 -0.323 0.000 2.171 159 R HA -0.210 4.127 4.340 -0.004 0.000 0.226 159 R C 2.500 178.696 176.300 -0.174 0.000 1.113 159 R CA 2.478 58.346 56.100 -0.386 0.000 0.887 159 R CB -1.419 28.291 30.300 -0.983 0.000 0.830 159 R HN 0.427 nan 8.270 nan 0.000 0.432 160 S N 0.091 115.657 115.700 -0.222 0.000 2.425 160 S HA -0.360 4.107 4.470 -0.004 0.000 0.256 160 S C 1.967 176.519 174.600 -0.079 0.000 1.101 160 S CA 2.101 60.231 58.200 -0.117 0.000 1.188 160 S CB -1.084 62.056 63.200 -0.100 0.000 1.085 160 S HN 0.655 nan 8.310 nan 0.000 0.439 161 A N 0.286 123.042 122.820 -0.105 0.000 1.903 161 A HA -0.143 4.174 4.320 -0.004 0.000 0.219 161 A C 1.955 179.413 177.584 -0.211 0.000 1.191 161 A CA 2.057 53.987 52.037 -0.177 0.000 0.638 161 A CB -0.894 17.947 19.000 -0.265 0.000 0.823 161 A HN 0.519 nan 8.150 nan 0.000 0.451 162 F N -1.057 118.881 119.950 -0.020 0.000 2.164 162 F HA -0.022 4.502 4.527 -0.004 0.000 0.287 162 F C 2.564 178.332 175.800 -0.054 0.000 1.086 162 F CA 1.207 59.203 58.000 -0.007 0.000 1.249 162 F CB -0.715 38.288 39.000 0.004 0.000 1.059 162 F HN 0.329 nan 8.300 nan 0.000 0.490 163 Q N 2.045 121.936 119.800 0.151 0.000 2.274 163 Q HA -0.308 4.030 4.340 -0.004 0.000 0.217 163 Q C 1.151 177.160 176.000 0.015 0.000 1.008 163 Q CA 1.973 57.804 55.803 0.047 0.000 0.925 163 Q CB -0.569 28.164 28.738 -0.009 0.000 0.957 163 Q HN 0.233 nan 8.270 nan 0.000 0.416 164 K N -0.321 120.082 120.400 0.004 0.000 2.758 164 K HA 0.111 4.429 4.320 -0.004 0.000 0.250 164 K C -0.349 176.239 176.600 -0.020 0.000 1.268 164 K CA 0.338 56.617 56.287 -0.013 0.000 1.228 164 K CB -0.143 32.345 32.500 -0.020 0.000 1.715 164 K HN 0.328 nan 8.250 nan 0.000 0.334 165 K N 1.242 121.620 120.400 -0.036 0.000 1.539 165 K HA 0.073 4.391 4.320 -0.004 0.000 0.108 165 K C 0.243 176.739 176.600 -0.172 0.000 2.195 165 K CA 0.124 56.361 56.287 -0.084 0.000 0.971 165 K CB -0.028 32.436 32.500 -0.060 0.000 2.360 165 K HN 0.349 nan 8.250 nan 0.000 0.344 166 L N 0.959 122.107 121.223 -0.126 0.000 2.817 166 L HA 0.378 4.716 4.340 -0.004 0.000 0.248 166 L C 0.669 177.476 176.870 -0.105 0.000 1.133 166 L CA -0.204 54.541 54.840 -0.158 0.000 0.935 166 L CB 0.632 42.609 42.059 -0.136 0.000 1.266 166 L HN 0.118 nan 8.230 nan 0.000 0.535 167 M N 0.408 119.964 119.600 -0.073 0.000 2.809 167 M HA 0.267 4.745 4.480 -0.004 0.000 0.388 167 M C -0.744 175.527 176.300 -0.049 0.000 1.248 167 M CA 0.246 55.509 55.300 -0.061 0.000 0.885 167 M CB 0.634 33.209 32.600 -0.040 0.000 1.386 167 M HN -0.124 nan 8.290 nan 0.000 0.509 168 K N 0.136 120.504 120.400 -0.053 0.000 2.626 168 K HA 0.393 4.711 4.320 -0.004 0.000 0.223 168 K C -2.242 174.336 176.600 -0.037 0.000 0.992 168 K CA -1.677 54.587 56.287 -0.037 0.000 1.024 168 K CB 1.433 33.914 32.500 -0.031 0.000 1.225 168 K HN -0.162 nan 8.250 nan 0.000 0.498 169 P HA -0.332 nan 4.420 nan 0.000 0.224 169 P C 1.551 178.844 177.300 -0.012 0.000 1.153 169 P CA 1.979 65.067 63.100 -0.019 0.000 0.947 169 P CB 0.067 31.760 31.700 -0.011 0.000 0.790 170 V N -2.704 117.205 119.914 -0.007 0.000 2.439 170 V HA -0.262 3.856 4.120 -0.004 0.000 0.253 170 V C 2.036 178.129 176.094 -0.001 0.000 1.074 170 V CA 2.158 64.458 62.300 -0.000 0.000 1.076 170 V CB -1.140 30.684 31.823 0.002 0.000 0.664 170 V HN 0.070 nan 8.190 nan 0.000 0.461 171 E N 0.099 120.289 120.200 -0.015 0.000 2.045 171 E HA 0.083 4.430 4.350 -0.004 0.000 0.190 171 E C 2.377 178.953 176.600 -0.039 0.000 0.968 171 E CA 1.029 57.414 56.400 -0.025 0.000 0.813 171 E CB -0.264 29.407 29.700 -0.048 0.000 0.780 171 E HN 0.505 nan 8.360 nan 0.000 0.455 172 I N 1.668 122.204 120.570 -0.057 0.000 2.091 172 I HA -0.292 3.875 4.170 -0.004 0.000 0.239 172 I C 2.569 178.674 176.117 -0.021 0.000 1.061 172 I CA 1.387 62.651 61.300 -0.061 0.000 1.317 172 I CB -1.203 36.760 38.000 -0.063 0.000 1.031 172 I HN 0.168 nan 8.210 nan 0.000 0.401 173 M N -0.038 119.560 119.600 -0.002 0.000 2.192 173 M HA -0.289 4.189 4.480 -0.004 0.000 0.256 173 M C 2.107 178.423 176.300 0.028 0.000 1.076 173 M CA 1.710 57.023 55.300 0.020 0.000 1.075 173 M CB -0.667 31.946 32.600 0.022 0.000 1.368 173 M HN 0.154 nan 8.290 nan 0.000 0.406 174 K N 0.470 120.882 120.400 0.020 0.000 2.519 174 K HA -0.107 4.210 4.320 -0.004 0.000 0.196 174 K C 1.531 178.155 176.600 0.041 0.000 1.041 174 K CA 0.489 56.796 56.287 0.033 0.000 0.954 174 K CB 0.113 32.634 32.500 0.035 0.000 0.774 174 K HN 0.203 nan 8.250 nan 0.000 0.480 175 L N 1.149 122.390 121.223 0.030 0.000 2.313 175 L HA -0.145 4.192 4.340 -0.004 0.000 0.214 175 L C 1.626 178.530 176.870 0.056 0.000 1.119 175 L CA 1.394 56.255 54.840 0.035 0.000 0.809 175 L CB -1.091 40.973 42.059 0.008 0.000 0.933 175 L HN 0.374 nan 8.230 nan 0.000 0.449 176 D N 0.475 120.913 120.400 0.063 0.000 3.818 176 D HA -0.380 4.258 4.640 -0.004 0.000 0.506 176 D C 2.075 178.440 176.300 0.109 0.000 1.227 176 D CA 2.556 56.607 54.000 0.086 0.000 1.422 176 D CB 0.110 40.955 40.800 0.075 0.000 0.651 176 D HN 0.257 nan 8.370 nan 0.000 0.626 177 K N 0.565 121.025 120.400 0.099 0.000 1.984 177 K HA -0.125 4.193 4.320 -0.004 0.000 0.209 177 K C 2.382 179.045 176.600 0.105 0.000 1.046 177 K CA 1.249 57.603 56.287 0.113 0.000 0.934 177 K CB -0.006 32.550 32.500 0.095 0.000 0.717 177 K HN 0.099 nan 8.250 nan 0.000 0.438 178 K N 0.589 121.039 120.400 0.082 0.000 2.071 178 K HA -0.232 4.086 4.320 -0.004 0.000 0.217 178 K C 2.126 178.766 176.600 0.066 0.000 1.054 178 K CA 2.230 58.558 56.287 0.068 0.000 0.937 178 K CB -0.459 32.073 32.500 0.053 0.000 0.719 178 K HN 0.261 nan 8.250 nan 0.000 0.454 179 I N 1.475 122.088 120.570 0.072 0.000 2.163 179 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 179 I C 2.060 178.221 176.117 0.073 0.000 1.085 179 I CA 1.108 62.460 61.300 0.086 0.000 1.347 179 I CB -0.459 37.608 38.000 0.110 0.000 1.044 179 I HN 0.221 nan 8.210 nan 0.000 0.408 180 N N 0.839 119.601 118.700 0.103 0.000 2.166 180 N HA -0.182 4.555 4.740 -0.004 0.000 0.186 180 N C 1.704 177.208 175.510 -0.010 0.000 1.019 180 N CA 1.254 54.361 53.050 0.096 0.000 0.856 180 N CB -0.270 38.447 38.487 0.384 0.000 0.993 180 N HN 0.464 nan 8.380 nan 0.000 0.426 181 E N 0.431 120.671 120.200 0.067 0.000 2.097 181 E HA -0.142 4.206 4.350 -0.004 0.000 0.196 181 E C 1.969 178.581 176.600 0.020 0.000 1.000 181 E CA 0.948 57.385 56.400 0.060 0.000 0.804 181 E CB -0.047 29.697 29.700 0.073 0.000 0.740 181 E HN 0.089 nan 8.360 nan 0.000 0.454 182 V N 1.425 121.359 119.914 0.032 0.000 2.244 182 V HA -0.244 3.874 4.120 -0.004 0.000 0.244 182 V C 2.430 178.541 176.094 0.028 0.000 1.042 182 V CA 1.367 63.719 62.300 0.086 0.000 1.006 182 V CB -0.394 31.511 31.823 0.138 0.000 0.641 182 V HN 0.261 nan 8.190 nan 0.000 0.446 183 L N -0.294 120.838 121.223 -0.151 0.000 2.051 183 L HA -0.301 4.036 4.340 -0.004 0.000 0.214 183 L C 2.589 179.071 176.870 -0.647 0.000 1.076 183 L CA 1.778 56.282 54.840 -0.560 0.000 0.758 183 L CB -0.704 40.667 42.059 -1.147 0.000 0.890 183 L HN 0.436 nan 8.230 nan 0.000 0.433 184 A N 0.120 122.577 122.820 -0.604 0.000 1.836 184 A HA -0.310 4.008 4.320 -0.004 0.000 0.215 184 A C 1.909 179.457 177.584 -0.059 0.000 1.214 184 A CA 2.251 54.133 52.037 -0.259 0.000 0.636 184 A CB -0.988 18.011 19.000 -0.003 0.000 0.847 184 A HN 0.441 nan 8.150 nan 0.000 0.451 185 D N -1.320 119.089 120.400 0.016 0.000 2.228 185 D HA -0.152 4.486 4.640 -0.004 0.000 0.203 185 D C 1.537 177.900 176.300 0.105 0.000 0.988 185 D CA 1.284 55.326 54.000 0.070 0.000 0.864 185 D CB -0.356 40.503 40.800 0.098 0.000 0.928 185 D HN 0.440 nan 8.370 nan 0.000 0.469 186 F N 1.121 121.030 119.950 -0.069 0.000 2.113 186 F HA -0.119 4.405 4.527 -0.004 0.000 0.297 186 F C 1.999 177.751 175.800 -0.079 0.000 1.103 186 F CA 0.786 58.743 58.000 -0.072 0.000 1.248 186 F CB -0.395 38.500 39.000 -0.175 0.000 0.999 186 F HN -0.164 nan 8.300 nan 0.000 0.475 187 L N 0.690 121.759 121.223 -0.256 0.000 2.027 187 L HA -0.165 4.172 4.340 -0.004 0.000 0.206 187 L C 2.487 179.292 176.870 -0.108 0.000 1.074 187 L CA 2.006 56.706 54.840 -0.234 0.000 0.745 187 L CB -1.305 40.756 42.059 0.003 0.000 0.898 187 L HN 0.271 nan 8.230 nan 0.000 0.433 188 E N -0.261 119.920 120.200 -0.032 0.000 2.187 188 E HA -0.298 4.049 4.350 -0.004 0.000 0.199 188 E C 2.388 178.978 176.600 -0.017 0.000 1.004 188 E CA 1.321 57.724 56.400 0.005 0.000 0.813 188 E CB -0.016 29.703 29.700 0.033 0.000 0.736 188 E HN 0.312 nan 8.360 nan 0.000 0.468 189 R N -0.372 120.092 120.500 -0.060 0.000 2.173 189 R HA 0.031 4.368 4.340 -0.004 0.000 0.208 189 R C 2.326 178.554 176.300 -0.119 0.000 1.035 189 R CA 0.453 56.521 56.100 -0.054 0.000 1.004 189 R CB -0.032 30.265 30.300 -0.005 0.000 0.917 189 R HN 0.289 nan 8.270 nan 0.000 0.462 190 M N 1.441 120.885 119.600 -0.259 0.000 2.180 190 M HA -0.243 4.234 4.480 -0.004 0.000 0.260 190 M C 1.732 177.993 176.300 -0.065 0.000 1.071 190 M CA 2.532 57.664 55.300 -0.280 0.000 1.096 190 M CB -0.737 31.601 32.600 -0.436 0.000 1.276 190 M HN 0.149 nan 8.290 nan 0.000 0.426 191 D N -0.291 120.148 120.400 0.066 0.000 2.203 191 D HA -0.239 4.398 4.640 -0.004 0.000 0.199 191 D C 1.753 178.086 176.300 0.055 0.000 0.997 191 D CA 1.345 55.425 54.000 0.133 0.000 0.863 191 D CB -0.640 40.240 40.800 0.134 0.000 0.928 191 D HN 0.302 nan 8.370 nan 0.000 0.458 192 E N 0.324 120.535 120.200 0.020 0.000 2.106 192 E HA -0.073 4.274 4.350 -0.004 0.000 0.192 192 E C 2.203 178.807 176.600 0.008 0.000 0.984 192 E CA 0.548 56.956 56.400 0.013 0.000 0.806 192 E CB -0.110 29.595 29.700 0.008 0.000 0.750 192 E HN 0.464 nan 8.360 nan 0.000 0.458 193 L N 0.086 121.306 121.223 -0.006 0.000 2.156 193 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 193 L C 1.405 178.272 176.870 -0.005 0.000 1.095 193 L CA -0.005 54.831 54.840 -0.007 0.000 0.770 193 L CB -0.372 41.678 42.059 -0.016 0.000 0.914 193 L HN -0.014 nan 8.230 nan 0.000 0.439 194 C N 2.153 121.458 119.300 0.008 0.000 2.596 194 C HA -0.036 4.422 4.460 -0.004 0.000 0.414 194 C C 1.579 176.579 174.990 0.018 0.000 1.396 194 C CA -0.729 58.301 59.018 0.020 0.000 1.698 194 C CB 0.026 27.813 27.740 0.078 0.000 2.572 194 C HN 0.524 nan 8.230 nan 0.000 0.604 195 D N 2.520 122.922 120.400 0.003 0.000 2.128 195 D HA -0.076 4.561 4.640 -0.004 0.000 0.213 195 D C 1.236 177.543 176.300 0.013 0.000 0.983 195 D CA 2.025 56.026 54.000 0.002 0.000 0.889 195 D CB -0.155 40.639 40.800 -0.011 0.000 1.018 195 D HN 0.760 nan 8.370 nan 0.000 0.448 196 E N -2.288 117.920 120.200 0.013 0.000 2.142 196 E HA 0.007 4.354 4.350 -0.004 0.000 0.181 196 E C 1.495 178.106 176.600 0.018 0.000 0.916 196 E CA -0.163 56.249 56.400 0.020 0.000 1.337 196 E CB -0.253 29.455 29.700 0.012 0.000 2.627 196 E HN 0.088 nan 8.360 nan 0.000 0.826 197 R N 1.258 121.761 120.500 0.005 0.000 2.246 197 R HA 0.267 4.605 4.340 -0.004 0.000 0.199 197 R C 1.398 177.699 176.300 0.002 0.000 0.984 197 R CA 0.996 57.094 56.100 -0.002 0.000 1.015 197 R CB 0.401 30.688 30.300 -0.021 0.000 0.930 197 R HN 0.431 nan 8.270 nan 0.000 0.475 198 G N 1.415 110.223 108.800 0.012 0.000 2.176 198 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.232 198 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.232 198 G C 0.092 174.952 174.900 -0.068 0.000 0.986 198 G CA -0.049 45.073 45.100 0.037 0.000 0.643 198 G HN 0.284 nan 8.290 nan 0.000 0.522 199 R N -0.121 120.312 120.500 -0.112 0.000 2.615 199 R HA 0.673 5.010 4.340 -0.004 0.000 0.270 199 R C 0.157 176.355 176.300 -0.170 0.000 1.081 199 R CA -0.248 55.731 56.100 -0.202 0.000 1.154 199 R CB 0.697 30.910 30.300 -0.146 0.000 1.063 199 R HN 0.174 nan 8.270 nan 0.000 0.519 200 I N 2.576 123.015 120.570 -0.217 0.000 2.465 200 I HA 0.321 4.488 4.170 -0.004 0.000 0.291 200 I C -2.188 173.870 176.117 -0.097 0.000 1.014 200 I CA -2.799 58.425 61.300 -0.125 0.000 1.093 200 I CB 1.596 39.534 38.000 -0.103 0.000 1.267 200 I HN 0.467 nan 8.210 nan 0.000 0.431 201 P HA 0.292 nan 4.420 nan 0.000 0.292 201 P C -0.742 176.544 177.300 -0.024 0.000 1.287 201 P CA -0.035 63.038 63.100 -0.044 0.000 0.800 201 P CB 0.984 32.665 31.700 -0.031 0.000 0.945 202 D N 0.858 121.244 120.400 -0.024 0.000 2.737 202 D HA -0.141 4.497 4.640 -0.004 0.000 0.243 202 D C 0.970 177.289 176.300 0.032 0.000 1.109 202 D CA 0.254 54.256 54.000 0.003 0.000 0.702 202 D CB -1.051 39.755 40.800 0.010 0.000 1.068 202 D HN 0.232 nan 8.370 nan 0.000 0.432 203 L N 0.095 121.325 121.223 0.011 0.000 1.971 203 L HA -0.197 4.141 4.340 -0.004 0.000 0.215 203 L C 2.115 179.038 176.870 0.090 0.000 1.072 203 L CA 2.143 57.005 54.840 0.037 0.000 0.758 203 L CB -0.909 41.131 42.059 -0.031 0.000 0.889 203 L HN 0.467 nan 8.230 nan 0.000 0.433 204 Y N -0.231 120.039 120.300 -0.051 0.000 2.069 204 Y HA -0.383 4.164 4.550 -0.004 0.000 0.278 204 Y C 3.080 178.970 175.900 -0.017 0.000 1.175 204 Y CA 2.553 60.624 58.100 -0.049 0.000 1.134 204 Y CB -0.753 37.656 38.460 -0.085 0.000 0.965 204 Y HN 0.420 nan 8.280 nan 0.000 0.498 205 S N -0.361 115.447 115.700 0.179 0.000 2.374 205 S HA -0.247 4.220 4.470 -0.004 0.000 0.227 205 S C 1.958 176.578 174.600 0.033 0.000 1.037 205 S CA 1.739 59.989 58.200 0.084 0.000 1.024 205 S CB -0.384 62.853 63.200 0.061 0.000 0.861 205 S HN 0.548 nan 8.310 nan 0.000 0.456 206 E N 0.866 121.112 120.200 0.077 0.000 2.031 206 E HA -0.064 4.284 4.350 -0.004 0.000 0.193 206 E C 2.129 178.805 176.600 0.127 0.000 0.994 206 E CA 0.858 57.350 56.400 0.155 0.000 0.800 206 E CB -0.774 29.064 29.700 0.229 0.000 0.752 206 E HN 0.399 nan 8.360 nan 0.000 0.447 207 L N 2.048 123.311 121.223 0.066 0.000 2.127 207 L HA -0.132 4.206 4.340 -0.004 0.000 0.211 207 L C 1.925 178.739 176.870 -0.093 0.000 1.089 207 L CA 1.298 56.131 54.840 -0.012 0.000 0.757 207 L CB -1.040 40.999 42.059 -0.034 0.000 0.899 207 L HN 0.167 nan 8.230 nan 0.000 0.434 208 N N -0.459 118.134 118.700 -0.178 0.000 2.142 208 N HA -0.167 4.570 4.740 -0.004 0.000 0.186 208 N C 1.745 177.177 175.510 -0.130 0.000 1.023 208 N CA 0.945 53.876 53.050 -0.199 0.000 0.852 208 N CB 0.142 38.514 38.487 -0.192 0.000 0.998 208 N HN 0.411 nan 8.380 nan 0.000 0.424 209 K N 0.004 120.359 120.400 -0.074 0.000 2.063 209 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 209 K C 1.883 178.455 176.600 -0.048 0.000 1.048 209 K CA 1.139 57.407 56.287 -0.031 0.000 0.928 209 K CB -0.351 32.171 32.500 0.037 0.000 0.713 209 K HN 0.273 nan 8.250 nan 0.000 0.442 210 W N 1.871 122.964 121.300 -0.344 0.000 2.329 210 W HA -0.253 4.405 4.660 -0.004 0.000 0.324 210 W C 2.479 178.809 176.519 -0.315 0.000 1.222 210 W CA 2.030 59.053 57.345 -0.537 0.000 1.270 210 W CB -1.046 27.680 29.460 -1.223 0.000 1.167 210 W HN -0.024 nan 8.180 nan 0.000 0.467 211 S N -0.412 114.669 115.700 -1.031 0.000 2.402 211 S HA -0.269 4.199 4.470 -0.004 0.000 0.233 211 S C 1.906 176.120 174.600 -0.644 0.000 1.030 211 S CA 1.594 59.093 58.200 -1.168 0.000 1.003 211 S CB -0.994 61.760 63.200 -0.744 0.000 0.813 211 S HN 0.331 nan 8.310 nan 0.000 0.477 212 F N 2.224 121.874 119.950 -0.500 0.000 2.000 212 F HA -0.038 4.486 4.527 -0.004 0.000 0.295 212 F C 2.353 177.930 175.800 -0.371 0.000 1.159 212 F CA 2.343 60.110 58.000 -0.388 0.000 1.171 212 F CB -1.111 37.698 39.000 -0.318 0.000 0.971 212 F HN 0.243 nan 8.300 nan 0.000 0.479 213 E N 0.161 120.302 120.200 -0.098 0.000 2.136 213 E HA -0.298 4.049 4.350 -0.004 0.000 0.208 213 E C 2.322 178.800 176.600 -0.204 0.000 1.035 213 E CA 2.053 58.409 56.400 -0.074 0.000 0.838 213 E CB -0.813 28.923 29.700 0.060 0.000 0.748 213 E HN 0.408 nan 8.360 nan 0.000 0.459 214 S N -0.862 114.613 115.700 -0.375 0.000 2.363 214 S HA -0.184 4.284 4.470 -0.004 0.000 0.218 214 S C 1.933 176.339 174.600 -0.323 0.000 1.035 214 S CA 1.390 59.374 58.200 -0.360 0.000 1.043 214 S CB -0.632 62.172 63.200 -0.659 0.000 0.986 214 S HN 0.409 nan 8.310 nan 0.000 0.423 215 I N 1.618 121.927 120.570 -0.435 0.000 2.502 215 I HA -0.126 4.041 4.170 -0.004 0.000 0.258 215 I C 1.866 177.755 176.117 -0.380 0.000 1.172 215 I CA 1.031 62.102 61.300 -0.381 0.000 1.430 215 I CB -0.710 37.044 38.000 -0.410 0.000 1.086 215 I HN 0.494 nan 8.210 nan 0.000 0.440 216 C N -0.333 118.713 119.300 -0.424 0.000 2.618 216 C HA 0.142 4.599 4.460 -0.004 0.000 0.264 216 C C 2.398 177.384 174.990 -0.006 0.000 1.334 216 C CA -0.284 58.564 59.018 -0.284 0.000 1.731 216 C CB -1.155 26.230 27.740 -0.591 0.000 1.852 216 C HN 0.520 nan 8.230 nan 0.000 0.566 217 L N 0.939 122.127 121.223 -0.059 0.000 2.249 217 L HA 0.043 4.380 4.340 -0.004 0.000 0.207 217 L C 2.201 179.054 176.870 -0.028 0.000 1.090 217 L CA 1.425 56.277 54.840 0.020 0.000 0.802 217 L CB -0.239 41.829 42.059 0.014 0.000 0.947 217 L HN 0.219 nan 8.230 nan 0.000 0.453 218 V N -0.200 119.658 119.914 -0.092 0.000 2.591 218 V HA -0.187 3.930 4.120 -0.004 0.000 0.249 218 V C 2.288 178.330 176.094 -0.087 0.000 1.053 218 V CA 0.888 63.149 62.300 -0.065 0.000 1.068 218 V CB -0.178 31.583 31.823 -0.103 0.000 0.689 218 V HN 0.265 nan 8.190 nan 0.000 0.462 219 L N -1.501 119.532 121.223 -0.316 0.000 2.316 219 L HA 0.173 4.510 4.340 -0.004 0.000 0.207 219 L C 1.818 178.221 176.870 -0.778 0.000 1.070 219 L CA 1.569 56.038 54.840 -0.617 0.000 0.820 219 L CB -0.540 40.899 42.059 -1.034 0.000 0.992 219 L HN 0.376 nan 8.230 nan 0.000 0.466 220 Y N -1.258 119.036 120.300 -0.010 0.000 2.500 220 Y HA 0.282 4.829 4.550 -0.004 0.000 0.246 220 Y C 0.291 176.163 175.900 -0.046 0.000 1.146 220 Y CA -0.720 57.365 58.100 -0.025 0.000 1.230 220 Y CB 0.058 38.555 38.460 0.062 0.000 1.214 220 Y HN 0.054 nan 8.280 nan 0.000 0.526 221 E N 2.037 122.249 120.200 0.020 0.000 2.252 221 E HA -0.242 4.106 4.350 -0.004 0.000 0.218 221 E C -0.540 176.083 176.600 0.039 0.000 1.253 221 E CA 0.873 57.281 56.400 0.013 0.000 0.705 221 E CB -1.308 28.367 29.700 -0.042 0.000 1.172 221 E HN 0.691 nan 8.360 nan 0.000 0.369 222 K N -1.068 119.383 120.400 0.086 0.000 2.568 222 K HA 0.546 4.864 4.320 -0.004 0.000 0.273 222 K C -0.793 175.865 176.600 0.096 0.000 0.951 222 K CA -1.180 55.114 56.287 0.012 0.000 0.854 222 K CB 1.594 34.006 32.500 -0.147 0.000 1.424 222 K HN -0.153 nan 8.250 nan 0.000 0.427 223 R N 1.560 122.086 120.500 0.043 0.000 2.349 223 R HA 0.303 4.641 4.340 -0.004 0.000 0.299 223 R C -0.234 176.132 176.300 0.111 0.000 1.027 223 R CA -0.572 55.620 56.100 0.154 0.000 0.958 223 R CB 0.114 30.472 30.300 0.098 0.000 1.047 223 R HN 0.679 nan 8.270 nan 0.000 0.468 224 F N -0.021 119.981 119.950 0.086 0.000 2.727 224 F HA 0.185 4.709 4.527 -0.004 0.000 0.302 224 F C 1.668 177.523 175.800 0.092 0.000 1.097 224 F CA 0.304 58.371 58.000 0.112 0.000 1.330 224 F CB 0.110 39.251 39.000 0.235 0.000 1.084 224 F HN 0.883 nan 8.300 nan 0.000 0.578 225 G N 0.575 109.510 108.800 0.226 0.000 2.153 225 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.252 225 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.252 225 G C 1.211 176.198 174.900 0.146 0.000 0.994 225 G CA 0.492 45.680 45.100 0.147 0.000 0.698 225 G HN 0.417 nan 8.290 nan 0.000 0.521 226 L N -0.691 120.643 121.223 0.185 0.000 2.265 226 L HA 0.061 4.399 4.340 -0.004 0.000 0.215 226 L C 2.637 179.580 176.870 0.122 0.000 1.117 226 L CA 1.043 55.961 54.840 0.131 0.000 0.782 226 L CB -0.243 41.893 42.059 0.128 0.000 0.914 226 L HN 0.392 nan 8.230 nan 0.000 0.441 227 L N -0.868 120.443 121.223 0.147 0.000 2.599 227 L HA 0.015 4.353 4.340 -0.004 0.000 0.230 227 L C 0.197 177.139 176.870 0.121 0.000 1.141 227 L CA 0.151 55.089 54.840 0.163 0.000 0.877 227 L CB -0.032 42.148 42.059 0.201 0.000 1.009 227 L HN 0.244 nan 8.230 nan 0.000 0.447 228 Q N 0.525 120.380 119.800 0.092 0.000 2.443 228 Q HA 0.180 4.518 4.340 -0.004 0.000 0.258 228 Q C -0.831 175.200 176.000 0.052 0.000 0.967 228 Q CA -0.646 55.197 55.803 0.067 0.000 0.951 228 Q CB 1.372 30.147 28.738 0.062 0.000 1.459 228 Q HN 0.093 nan 8.270 nan 0.000 0.415 229 K N 2.490 122.914 120.400 0.040 0.000 2.443 229 K HA -0.098 4.220 4.320 -0.004 0.000 0.268 229 K C -0.211 176.405 176.600 0.027 0.000 0.971 229 K CA 0.572 56.877 56.287 0.029 0.000 0.902 229 K CB 0.314 32.827 32.500 0.022 0.000 0.950 229 K HN 0.770 nan 8.250 nan 0.000 0.525 230 E N -0.361 119.851 120.200 0.020 0.000 2.637 230 E HA -0.154 4.194 4.350 -0.004 0.000 0.265 230 E C -1.221 175.391 176.600 0.020 0.000 1.073 230 E CA 1.409 57.818 56.400 0.016 0.000 0.778 230 E CB -1.630 28.079 29.700 0.014 0.000 1.362 230 E HN 0.751 nan 8.360 nan 0.000 0.413 231 T N -0.446 114.124 114.554 0.027 0.000 3.446 231 T HA 0.368 4.716 4.350 -0.004 0.000 0.274 231 T C -0.244 174.484 174.700 0.046 0.000 0.834 231 T CA -0.290 61.831 62.100 0.035 0.000 1.479 231 T CB 0.987 69.882 68.868 0.046 0.000 0.880 231 T HN 0.031 nan 8.240 nan 0.000 0.567 232 E N 0.713 120.934 120.200 0.035 0.000 4.347 232 E HA 0.541 4.889 4.350 -0.004 0.000 0.170 232 E C 0.297 176.916 176.600 0.031 0.000 1.224 232 E CA -0.142 56.279 56.400 0.035 0.000 0.735 232 E CB 0.238 29.945 29.700 0.013 0.000 2.611 232 E HN 0.211 nan 8.360 nan 0.000 0.520 233 E N 0.339 120.547 120.200 0.013 0.000 3.141 233 E HA -0.363 3.985 4.350 -0.004 0.000 0.398 233 E C 1.369 177.980 176.600 0.018 0.000 1.504 233 E CA 1.791 58.195 56.400 0.007 0.000 1.266 233 E CB -1.437 28.265 29.700 0.003 0.000 1.586 233 E HN 0.505 nan 8.360 nan 0.000 0.497 234 E N 1.909 122.123 120.200 0.023 0.000 2.396 234 E HA -0.098 4.250 4.350 -0.004 0.000 0.200 234 E C 1.809 178.478 176.600 0.114 0.000 1.023 234 E CA 1.330 57.756 56.400 0.042 0.000 0.857 234 E CB -0.221 29.484 29.700 0.008 0.000 0.775 234 E HN 0.442 nan 8.360 nan 0.000 0.525 235 A N 1.065 123.954 122.820 0.115 0.000 1.858 235 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 235 A C 2.058 179.664 177.584 0.038 0.000 1.190 235 A CA 1.648 53.787 52.037 0.169 0.000 0.617 235 A CB -0.578 18.500 19.000 0.129 0.000 0.827 235 A HN 0.420 nan 8.150 nan 0.000 0.443 236 L N -0.611 120.596 121.223 -0.026 0.000 2.418 236 L HA 0.023 4.360 4.340 -0.004 0.000 0.218 236 L C 2.186 179.002 176.870 -0.091 0.000 1.125 236 L CA 2.220 56.998 54.840 -0.105 0.000 0.835 236 L CB -2.636 39.365 42.059 -0.096 0.000 0.953 236 L HN 0.512 nan 8.230 nan 0.000 0.454 237 T N -1.522 113.018 114.554 -0.023 0.000 2.737 237 T HA -0.223 4.125 4.350 -0.004 0.000 0.265 237 T C 1.840 176.536 174.700 -0.005 0.000 1.038 237 T CA 1.231 63.319 62.100 -0.021 0.000 1.144 237 T CB -0.785 68.086 68.868 0.005 0.000 0.866 237 T HN 0.239 nan 8.240 nan 0.000 0.434 238 F N 1.892 121.767 119.950 -0.124 0.000 2.269 238 F HA 0.137 4.661 4.527 -0.004 0.000 0.301 238 F C 1.806 177.474 175.800 -0.219 0.000 1.082 238 F CA 0.145 58.057 58.000 -0.146 0.000 1.360 238 F CB -0.456 38.499 39.000 -0.075 0.000 1.041 238 F HN 0.116 nan 8.300 nan 0.000 0.512 239 I N 0.545 120.856 120.570 -0.431 0.000 2.333 239 I HA -0.200 3.968 4.170 -0.004 0.000 0.246 239 I C 2.659 178.510 176.117 -0.443 0.000 1.106 239 I CA 1.791 62.711 61.300 -0.634 0.000 1.411 239 I CB -1.883 35.777 38.000 -0.566 0.000 1.082 239 I HN 0.276 nan 8.210 nan 0.000 0.420 240 T N 0.131 114.512 114.554 -0.288 0.000 2.674 240 T HA -0.118 4.230 4.350 -0.004 0.000 0.265 240 T C 2.138 176.690 174.700 -0.246 0.000 1.039 240 T CA 1.372 63.340 62.100 -0.221 0.000 1.150 240 T CB -0.780 68.000 68.868 -0.147 0.000 0.864 240 T HN 0.245 nan 8.240 nan 0.000 0.427 241 A N 2.438 125.115 122.820 -0.238 0.000 1.915 241 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 241 A C 2.484 179.829 177.584 -0.398 0.000 1.198 241 A CA 2.089 53.966 52.037 -0.265 0.000 0.647 241 A CB -0.948 17.939 19.000 -0.188 0.000 0.825 241 A HN 0.590 nan 8.150 nan 0.000 0.456 242 I N -0.318 119.961 120.570 -0.484 0.000 2.179 242 I HA -0.231 3.937 4.170 -0.004 0.000 0.242 242 I C 2.274 178.167 176.117 -0.373 0.000 1.088 242 I CA 1.780 62.761 61.300 -0.532 0.000 1.357 242 I CB -1.396 36.252 38.000 -0.586 0.000 1.051 242 I HN 0.392 nan 8.210 nan 0.000 0.409 243 K N 0.371 120.593 120.400 -0.297 0.000 2.057 243 K HA -0.112 4.205 4.320 -0.004 0.000 0.207 243 K C 2.141 178.658 176.600 -0.138 0.000 1.049 243 K CA 1.644 57.819 56.287 -0.186 0.000 0.931 243 K CB -0.366 32.034 32.500 -0.167 0.000 0.714 243 K HN 0.313 nan 8.250 nan 0.000 0.440 244 T N 2.304 116.760 114.554 -0.163 0.000 2.588 244 T HA -0.179 4.168 4.350 -0.004 0.000 0.261 244 T C 1.712 176.349 174.700 -0.105 0.000 1.069 244 T CA 1.419 63.449 62.100 -0.117 0.000 1.172 244 T CB -0.248 68.543 68.868 -0.129 0.000 0.863 244 T HN 0.189 nan 8.240 nan 0.000 0.408 245 M N 0.705 120.167 119.600 -0.230 0.000 2.146 245 M HA -0.128 4.350 4.480 -0.004 0.000 0.256 245 M C 1.710 178.031 176.300 0.034 0.000 1.075 245 M CA 1.803 56.930 55.300 -0.287 0.000 1.082 245 M CB -0.810 31.290 32.600 -0.834 0.000 1.355 245 M HN 0.174 nan 8.290 nan 0.000 0.402 246 M N -0.028 119.582 119.600 0.017 0.000 2.686 246 M HA -0.041 4.437 4.480 -0.004 0.000 0.246 246 M C 1.823 178.321 176.300 0.329 0.000 1.096 246 M CA 1.272 56.735 55.300 0.271 0.000 1.076 246 M CB -1.097 31.562 32.600 0.099 0.000 1.504 246 M HN 0.536 nan 8.290 nan 0.000 0.524 247 S N -2.918 112.880 115.700 0.164 0.000 2.665 247 S HA 0.006 4.473 4.470 -0.004 0.000 0.240 247 S C 1.813 176.404 174.600 -0.015 0.000 1.081 247 S CA 0.609 58.831 58.200 0.037 0.000 0.887 247 S CB -0.134 63.072 63.200 0.009 0.000 0.805 247 S HN 0.360 nan 8.310 nan 0.000 0.486 248 T N 2.482 117.088 114.554 0.088 0.000 2.668 248 T HA -0.117 4.230 4.350 -0.004 0.000 0.262 248 T C 1.718 176.494 174.700 0.126 0.000 1.045 248 T CA 1.795 63.960 62.100 0.108 0.000 1.152 248 T CB -0.964 68.009 68.868 0.175 0.000 0.864 248 T HN 0.506 nan 8.240 nan 0.000 0.419 249 F N 1.683 121.860 119.950 0.379 0.000 2.184 249 F HA 0.067 4.591 4.527 -0.004 0.000 0.301 249 F C 2.231 178.110 175.800 0.131 0.000 1.076 249 F CA 1.162 59.377 58.000 0.359 0.000 1.295 249 F CB -1.341 38.101 39.000 0.737 0.000 1.026 249 F HN 0.206 nan 8.300 nan 0.000 0.494 250 G N 0.847 108.927 108.800 -1.199 0.000 2.469 250 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.220 250 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.220 250 G C 1.691 176.361 174.900 -0.382 0.000 1.136 250 G CA 1.020 45.539 45.100 -0.969 0.000 0.759 250 G HN 0.463 nan 8.290 nan 0.000 0.562 251 K N -0.221 120.044 120.400 -0.225 0.000 2.217 251 K HA 0.116 4.433 4.320 -0.004 0.000 0.202 251 K C 1.928 178.489 176.600 -0.065 0.000 1.051 251 K CA 0.591 56.819 56.287 -0.099 0.000 0.952 251 K CB -0.095 32.381 32.500 -0.041 0.000 0.736 251 K HN 0.368 nan 8.250 nan 0.000 0.453 252 M N 0.362 119.892 119.600 -0.116 0.000 2.652 252 M HA 0.125 4.602 4.480 -0.004 0.000 0.226 252 M C 1.109 177.412 176.300 0.005 0.000 1.244 252 M CA 0.365 55.609 55.300 -0.093 0.000 0.986 252 M CB 0.161 32.654 32.600 -0.179 0.000 1.666 252 M HN 0.101 nan 8.290 nan 0.000 0.460 253 M N 0.027 119.618 119.600 -0.014 0.000 2.925 253 M HA 0.038 4.515 4.480 -0.004 0.000 0.249 253 M C 1.996 178.306 176.300 0.016 0.000 1.439 253 M CA 1.028 56.328 55.300 0.001 0.000 1.217 253 M CB 0.057 32.628 32.600 -0.048 0.000 1.245 253 M HN 0.338 nan 8.290 nan 0.000 0.552 254 V N -1.099 118.817 119.914 0.003 0.000 3.510 254 V HA 0.065 4.182 4.120 -0.004 0.000 0.270 254 V C 0.864 176.994 176.094 0.060 0.000 1.201 254 V CA 0.722 63.034 62.300 0.020 0.000 1.166 254 V CB -1.766 30.061 31.823 0.006 0.000 0.825 254 V HN 0.470 nan 8.190 nan 0.000 0.484 255 T N -3.035 111.576 114.554 0.095 0.000 2.900 255 T HA 0.598 4.945 4.350 -0.004 0.000 0.295 255 T C -3.277 171.531 174.700 0.179 0.000 1.044 255 T CA -2.184 60.004 62.100 0.147 0.000 0.995 255 T CB 1.783 70.802 68.868 0.251 0.000 1.072 255 T HN 0.047 nan 8.240 nan 0.000 0.473 256 P HA 0.069 nan 4.420 nan 0.000 0.248 256 P C 1.256 178.682 177.300 0.208 0.000 1.254 256 P CA -0.035 63.139 63.100 0.123 0.000 1.252 256 P CB 0.009 31.740 31.700 0.051 0.000 1.465 257 V N 3.646 123.685 119.914 0.208 0.000 2.317 257 V HA -0.331 3.787 4.120 -0.004 0.000 0.251 257 V C 1.692 177.856 176.094 0.117 0.000 1.065 257 V CA 2.241 64.679 62.300 0.229 0.000 1.049 257 V CB -0.446 31.493 31.823 0.193 0.000 0.651 257 V HN 0.391 nan 8.190 nan 0.000 0.450 258 E N -0.022 120.206 120.200 0.047 0.000 2.110 258 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 258 E C 1.833 178.384 176.600 -0.082 0.000 0.988 258 E CA 1.503 57.877 56.400 -0.044 0.000 0.804 258 E CB -0.568 29.121 29.700 -0.019 0.000 0.745 258 E HN 0.563 nan 8.360 nan 0.000 0.458 259 L N 0.312 121.515 121.223 -0.033 0.000 1.994 259 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 259 L C 1.822 178.628 176.870 -0.107 0.000 1.071 259 L CA 2.052 56.847 54.840 -0.075 0.000 0.745 259 L CB -0.833 41.179 42.059 -0.078 0.000 0.892 259 L HN 0.142 nan 8.230 nan 0.000 0.431 260 H N -0.119 118.910 119.070 -0.069 0.000 2.252 260 H HA -0.261 4.294 4.556 -0.001 0.000 0.292 260 H C 2.307 177.471 175.328 -0.273 0.000 1.082 260 H CA 2.647 58.669 56.048 -0.044 0.000 1.229 260 H CB -0.187 29.646 29.762 0.119 0.000 1.353 260 H HN 0.305 nan 8.280 nan 0.000 0.488 261 K N 0.635 120.734 120.400 -0.501 0.000 2.052 261 K HA -0.281 4.037 4.320 -0.004 0.000 0.215 261 K C 2.384 178.628 176.600 -0.593 0.000 1.053 261 K CA 1.839 57.394 56.287 -1.221 0.000 0.934 261 K CB -0.125 31.634 32.500 -1.234 0.000 0.717 261 K HN 0.150 nan 8.250 nan 0.000 0.450 262 R N 0.350 120.654 120.500 -0.327 0.000 2.105 262 R HA -0.094 4.244 4.340 -0.004 0.000 0.239 262 R C 2.103 178.326 176.300 -0.128 0.000 1.135 262 R CA 1.528 57.515 56.100 -0.188 0.000 0.967 262 R CB -0.142 30.080 30.300 -0.130 0.000 0.861 262 R HN 0.328 nan 8.270 nan 0.000 0.442 263 L N 0.035 121.189 121.223 -0.115 0.000 2.558 263 L HA 0.044 4.382 4.340 -0.004 0.000 0.225 263 L C 0.500 177.372 176.870 0.003 0.000 1.128 263 L CA -0.085 54.725 54.840 -0.049 0.000 0.868 263 L CB -0.344 41.685 42.059 -0.049 0.000 1.006 263 L HN 0.230 nan 8.230 nan 0.000 0.454 264 N N 1.498 120.184 118.700 -0.022 0.000 2.727 264 N HA -0.155 4.583 4.740 -0.004 0.000 0.249 264 N C 0.325 175.981 175.510 0.244 0.000 1.048 264 N CA 0.882 54.011 53.050 0.132 0.000 0.714 264 N CB -1.137 37.436 38.487 0.144 0.000 0.959 264 N HN 0.550 nan 8.380 nan 0.000 0.544 265 T N -2.483 112.229 114.554 0.263 0.000 2.856 265 T HA -0.037 4.311 4.350 -0.004 0.000 0.329 265 T C 1.367 176.249 174.700 0.304 0.000 1.094 265 T CA 0.036 62.302 62.100 0.278 0.000 1.112 265 T CB 1.000 70.095 68.868 0.378 0.000 1.009 265 T HN 0.185 nan 8.240 nan 0.000 0.550 266 K N 0.849 121.377 120.400 0.213 0.000 2.103 266 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 266 K C 2.101 178.813 176.600 0.187 0.000 1.048 266 K CA 1.209 57.599 56.287 0.171 0.000 0.930 266 K CB -0.819 31.753 32.500 0.120 0.000 0.716 266 K HN 0.590 nan 8.250 nan 0.000 0.444 267 V N 0.643 120.692 119.914 0.224 0.000 2.307 267 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 267 V C 2.187 178.402 176.094 0.202 0.000 1.045 267 V CA 1.872 64.283 62.300 0.185 0.000 1.024 267 V CB -0.669 31.255 31.823 0.168 0.000 0.651 267 V HN 0.514 nan 8.190 nan 0.000 0.449 268 W N 1.104 122.483 121.300 0.130 0.000 2.304 268 W HA -0.310 4.350 4.660 0.001 0.000 0.315 268 W C 2.306 178.932 176.519 0.178 0.000 1.233 268 W CA 2.368 59.790 57.345 0.129 0.000 1.261 268 W CB -0.349 29.216 29.460 0.176 0.000 1.150 268 W HN 0.354 nan 8.180 nan 0.000 0.494 269 Q N 0.245 120.144 119.800 0.165 0.000 2.124 269 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 269 Q C 2.541 178.545 176.000 0.007 0.000 0.977 269 Q CA 1.942 57.783 55.803 0.063 0.000 0.850 269 Q CB -0.595 28.236 28.738 0.156 0.000 0.901 269 Q HN 0.304 nan 8.270 nan 0.000 0.429 270 A N 1.182 124.030 122.820 0.047 0.000 1.824 270 A HA -0.277 4.041 4.320 -0.004 0.000 0.215 270 A C 1.971 179.563 177.584 0.012 0.000 1.209 270 A CA 1.709 53.765 52.037 0.032 0.000 0.614 270 A CB -1.313 17.720 19.000 0.055 0.000 0.852 270 A HN 0.488 nan 8.150 nan 0.000 0.447 271 H N 0.083 119.118 119.070 -0.060 0.000 2.330 271 H HA -0.186 4.368 4.556 -0.003 0.000 0.290 271 H C 2.078 177.369 175.328 -0.061 0.000 1.111 271 H CA 2.549 58.581 56.048 -0.028 0.000 1.226 271 H CB -0.558 29.205 29.762 0.002 0.000 1.355 271 H HN 0.471 nan 8.280 nan 0.000 0.485 272 T N 1.738 116.252 114.554 -0.068 0.000 2.580 272 T HA -0.189 4.159 4.350 -0.004 0.000 0.265 272 T C 2.261 176.970 174.700 0.015 0.000 1.063 272 T CA 1.402 63.468 62.100 -0.057 0.000 1.170 272 T CB -0.736 67.970 68.868 -0.270 0.000 0.863 272 T HN 0.149 nan 8.240 nan 0.000 0.418 273 L N 1.299 122.510 121.223 -0.020 0.000 2.043 273 L HA -0.090 4.247 4.340 -0.004 0.000 0.212 273 L C 2.684 179.511 176.870 -0.072 0.000 1.075 273 L CA 1.966 56.799 54.840 -0.013 0.000 0.752 273 L CB -1.177 40.875 42.059 -0.011 0.000 0.891 273 L HN 0.302 nan 8.230 nan 0.000 0.432 274 A N -1.067 121.658 122.820 -0.157 0.000 1.859 274 A HA -0.314 4.003 4.320 -0.004 0.000 0.218 274 A C 2.104 179.470 177.584 -0.362 0.000 1.209 274 A CA 2.420 54.279 52.037 -0.296 0.000 0.639 274 A CB -1.589 17.152 19.000 -0.431 0.000 0.835 274 A HN 0.634 nan 8.150 nan 0.000 0.450 275 W N -0.187 120.835 121.300 -0.464 0.000 2.363 275 W HA -0.089 4.569 4.660 -0.005 0.000 0.296 275 W C 1.925 178.280 176.519 -0.274 0.000 1.212 275 W CA 1.223 58.220 57.345 -0.580 0.000 1.260 275 W CB -0.413 28.181 29.460 -1.444 0.000 1.131 275 W HN 0.460 nan 8.180 nan 0.000 0.530 276 D N -0.881 119.559 120.400 0.067 0.000 2.123 276 D HA -0.185 4.453 4.640 -0.004 0.000 0.196 276 D C 2.112 178.500 176.300 0.147 0.000 0.992 276 D CA 2.195 56.316 54.000 0.203 0.000 0.833 276 D CB -0.375 40.523 40.800 0.163 0.000 0.954 276 D HN -0.050 nan 8.370 nan 0.000 0.455 277 T N 0.144 114.730 114.554 0.052 0.000 2.588 277 T HA -0.110 4.237 4.350 -0.004 0.000 0.261 277 T C 2.040 176.759 174.700 0.032 0.000 1.069 277 T CA 0.789 62.903 62.100 0.023 0.000 1.172 277 T CB -0.398 68.460 68.868 -0.018 0.000 0.863 277 T HN 0.115 nan 8.240 nan 0.000 0.408 278 I N 0.332 120.904 120.570 0.003 0.000 2.147 278 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 278 I C 2.114 178.191 176.117 -0.066 0.000 1.059 278 I CA 1.799 63.105 61.300 0.010 0.000 1.320 278 I CB -0.572 37.311 38.000 -0.195 0.000 1.021 278 I HN 0.194 nan 8.210 nan 0.000 0.415 279 F N 0.955 120.902 119.950 -0.004 0.000 2.293 279 F HA -0.141 4.384 4.527 -0.004 0.000 0.300 279 F C 2.364 178.089 175.800 -0.126 0.000 1.086 279 F CA 1.353 59.343 58.000 -0.017 0.000 1.375 279 F CB -0.327 38.731 39.000 0.098 0.000 1.045 279 F HN -0.032 nan 8.300 nan 0.000 0.516 280 K N -0.891 119.527 120.400 0.031 0.000 2.365 280 K HA 0.006 4.324 4.320 -0.004 0.000 0.197 280 K C 1.964 178.447 176.600 -0.196 0.000 1.042 280 K CA 0.967 57.216 56.287 -0.063 0.000 0.987 280 K CB -0.053 32.435 32.500 -0.020 0.000 0.779 280 K HN 0.113 nan 8.250 nan 0.000 0.484 281 S N 0.369 115.890 115.700 -0.299 0.000 2.439 281 S HA -0.018 4.450 4.470 -0.004 0.000 0.224 281 S C 1.975 176.180 174.600 -0.659 0.000 1.029 281 S CA 0.390 58.277 58.200 -0.522 0.000 0.946 281 S CB 0.232 62.919 63.200 -0.855 0.000 0.797 281 S HN -0.002 nan 8.310 nan 0.000 0.504 282 V N 2.038 121.582 119.914 -0.616 0.000 2.446 282 V HA -0.037 4.080 4.120 -0.004 0.000 0.244 282 V C 2.162 177.943 176.094 -0.523 0.000 1.039 282 V CA 1.204 63.132 62.300 -0.620 0.000 1.045 282 V CB -0.471 31.062 31.823 -0.484 0.000 0.681 282 V HN 0.341 nan 8.190 nan 0.000 0.459 283 K N 0.387 120.439 120.400 -0.580 0.000 2.015 283 K HA -0.230 4.088 4.320 -0.004 0.000 0.220 283 K C -0.027 176.289 176.600 -0.473 0.000 1.055 283 K CA 2.488 58.271 56.287 -0.840 0.000 0.951 283 K CB -1.581 30.518 32.500 -0.669 0.000 0.725 283 K HN 0.426 nan 8.250 nan 0.000 0.449 284 P HA -0.115 nan 4.420 nan 0.000 0.218 284 P C 1.025 178.224 177.300 -0.168 0.000 1.148 284 P CA 1.122 64.108 63.100 -0.190 0.000 0.822 284 P CB -0.003 31.593 31.700 -0.173 0.000 0.784 285 C N -0.939 118.228 119.300 -0.223 0.000 2.429 285 C HA -0.065 4.392 4.460 -0.004 0.000 0.277 285 C C 2.309 177.284 174.990 -0.025 0.000 1.262 285 C CA 0.719 59.650 59.018 -0.146 0.000 1.733 285 C CB -1.610 25.969 27.740 -0.269 0.000 2.010 285 C HN 0.186 nan 8.230 nan 0.000 0.483 286 I N 0.783 121.345 120.570 -0.013 0.000 3.749 286 I HA -0.003 4.165 4.170 -0.004 0.000 0.314 286 I C 0.928 177.060 176.117 0.024 0.000 1.267 286 I CA 0.794 62.128 61.300 0.056 0.000 1.169 286 I CB -0.481 37.633 38.000 0.190 0.000 1.009 286 I HN 0.321 nan 8.210 nan 0.000 0.444 287 D N 0.155 120.543 120.400 -0.019 0.000 2.422 287 D HA -0.001 4.637 4.640 -0.004 0.000 0.218 287 D C 1.723 177.991 176.300 -0.053 0.000 1.047 287 D CA 0.488 54.473 54.000 -0.025 0.000 0.885 287 D CB 0.094 40.891 40.800 -0.005 0.000 1.035 287 D HN 0.105 nan 8.370 nan 0.000 0.502 288 N N 0.421 119.086 118.700 -0.058 0.000 2.250 288 N HA -0.026 4.711 4.740 -0.004 0.000 0.181 288 N C 1.603 177.077 175.510 -0.060 0.000 1.017 288 N CA 0.526 53.546 53.050 -0.050 0.000 0.866 288 N CB 0.068 38.521 38.487 -0.056 0.000 0.985 288 N HN -0.001 nan 8.380 nan 0.000 0.429 289 R N -0.060 120.376 120.500 -0.106 0.000 2.152 289 R HA 0.026 4.364 4.340 -0.004 0.000 0.232 289 R C 0.962 177.125 176.300 -0.228 0.000 1.117 289 R CA 0.906 56.878 56.100 -0.213 0.000 0.981 289 R CB -0.017 30.135 30.300 -0.248 0.000 0.870 289 R HN 0.091 nan 8.270 nan 0.000 0.451 290 L N 0.134 121.264 121.223 -0.156 0.000 2.168 290 L HA 0.047 4.385 4.340 -0.004 0.000 0.203 290 L C 2.382 179.235 176.870 -0.028 0.000 1.078 290 L CA 1.513 56.270 54.840 -0.139 0.000 0.780 290 L CB -0.761 41.124 42.059 -0.290 0.000 0.939 290 L HN 0.221 nan 8.230 nan 0.000 0.451 291 Q N -0.341 119.446 119.800 -0.021 0.000 2.291 291 Q HA -0.229 4.109 4.340 -0.004 0.000 0.206 291 Q C 2.261 178.301 176.000 0.068 0.000 0.976 291 Q CA 1.321 57.136 55.803 0.021 0.000 0.875 291 Q CB 0.124 28.866 28.738 0.008 0.000 0.927 291 Q HN 0.350 nan 8.270 nan 0.000 0.450 292 R N -0.979 119.589 120.500 0.114 0.000 2.100 292 R HA -0.033 4.305 4.340 -0.004 0.000 0.220 292 R C 0.359 176.901 176.300 0.403 0.000 1.091 292 R CA 0.748 56.992 56.100 0.240 0.000 0.986 292 R CB 0.277 30.758 30.300 0.301 0.000 0.888 292 R HN 0.336 nan 8.270 nan 0.000 0.444 293 Y N 0.108 120.396 120.300 -0.020 0.000 2.781 293 Y HA 0.245 4.792 4.550 -0.004 0.000 0.326 293 Y C 1.240 177.140 175.900 0.000 0.000 1.019 293 Y CA -1.002 57.091 58.100 -0.013 0.000 1.372 293 Y CB 1.072 39.519 38.460 -0.022 0.000 1.260 293 Y HN 0.090 nan 8.280 nan 0.000 0.546 294 S N 0.014 115.801 115.700 0.145 0.000 2.345 294 S HA -0.175 4.292 4.470 -0.004 0.000 0.220 294 S C 1.244 175.884 174.600 0.068 0.000 1.031 294 S CA 1.101 59.362 58.200 0.100 0.000 0.996 294 S CB -0.105 63.142 63.200 0.077 0.000 0.882 294 S HN 0.553 nan 8.310 nan 0.000 0.445 295 Q N 0.760 120.583 119.800 0.040 0.000 2.375 295 Q HA 0.267 4.605 4.340 -0.004 0.000 0.316 295 Q C -0.686 175.312 176.000 -0.004 0.000 0.927 295 Q CA 0.014 55.826 55.803 0.016 0.000 1.029 295 Q CB 0.257 28.998 28.738 0.005 0.000 1.202 295 Q HN 0.481 nan 8.270 nan 0.000 0.431 296 Q N 1.490 121.295 119.800 0.007 0.000 3.180 296 Q HA 0.221 4.558 4.340 -0.004 0.000 0.317 296 Q C -2.487 173.526 176.000 0.022 0.000 0.824 296 Q CA -1.537 54.253 55.803 -0.022 0.000 0.926 296 Q CB 1.223 29.888 28.738 -0.121 0.000 1.487 296 Q HN 0.212 nan 8.270 nan 0.000 0.389 297 P HA -0.091 nan 4.420 nan 0.000 0.265 297 P C 0.946 178.268 177.300 0.037 0.000 1.187 297 P CA 1.481 64.600 63.100 0.031 0.000 0.766 297 P CB 0.933 32.641 31.700 0.014 0.000 0.820 298 G N 1.671 110.501 108.800 0.049 0.000 2.320 298 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.242 298 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.242 298 G C 1.032 175.985 174.900 0.088 0.000 1.033 298 G CA 0.855 45.989 45.100 0.056 0.000 0.620 298 G HN 0.767 nan 8.290 nan 0.000 0.517 299 A N 0.508 123.393 122.820 0.108 0.000 1.823 299 A HA 0.220 4.537 4.320 -0.004 0.000 0.214 299 A C 1.126 178.866 177.584 0.260 0.000 1.227 299 A CA 1.761 53.900 52.037 0.170 0.000 0.616 299 A CB -0.598 18.480 19.000 0.131 0.000 0.874 299 A HN 0.478 nan 8.150 nan 0.000 0.455 300 D N -0.037 120.576 120.400 0.355 0.000 2.358 300 D HA 0.215 4.853 4.640 -0.004 0.000 0.258 300 D C 1.008 177.311 176.300 0.005 0.000 1.223 300 D CA -0.139 53.906 54.000 0.075 0.000 0.886 300 D CB 0.636 41.270 40.800 -0.276 0.000 1.120 300 D HN 0.310 nan 8.370 nan 0.000 0.482 301 F N 3.869 123.824 119.950 0.009 0.000 2.250 301 F HA -0.152 4.373 4.527 -0.004 0.000 0.301 301 F C 1.445 177.234 175.800 -0.018 0.000 1.077 301 F CA 0.494 58.493 58.000 -0.000 0.000 1.348 301 F CB -0.400 38.607 39.000 0.011 0.000 1.040 301 F HN 0.313 nan 8.300 nan 0.000 0.509 302 L N 0.640 121.335 121.223 -0.881 0.000 2.007 302 L HA -0.089 4.249 4.340 -0.004 0.000 0.205 302 L C 2.718 179.447 176.870 -0.236 0.000 1.073 302 L CA 1.800 56.266 54.840 -0.624 0.000 0.744 302 L CB -1.203 40.423 42.059 -0.722 0.000 0.898 302 L HN 0.533 nan 8.230 nan 0.000 0.435 303 C N -0.161 119.013 119.300 -0.209 0.000 2.409 303 C HA -0.147 4.311 4.460 -0.004 0.000 0.284 303 C C 2.249 177.259 174.990 0.034 0.000 1.354 303 C CA 1.214 60.211 59.018 -0.035 0.000 1.787 303 C CB -1.240 26.490 27.740 -0.018 0.000 1.900 303 C HN 0.618 nan 8.230 nan 0.000 0.520 304 D N 0.360 120.754 120.400 -0.009 0.000 2.162 304 D HA 0.028 4.666 4.640 -0.004 0.000 0.203 304 D C 2.090 178.359 176.300 -0.050 0.000 0.967 304 D CA 1.044 55.041 54.000 -0.006 0.000 0.840 304 D CB -0.147 40.668 40.800 0.025 0.000 0.972 304 D HN 0.497 nan 8.370 nan 0.000 0.482 305 I N -0.083 120.446 120.570 -0.069 0.000 2.286 305 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 305 I C 2.072 178.130 176.117 -0.099 0.000 1.104 305 I CA 0.820 62.038 61.300 -0.137 0.000 1.397 305 I CB -0.353 37.478 38.000 -0.282 0.000 1.072 305 I HN 0.107 nan 8.210 nan 0.000 0.417 306 Y N 1.753 121.952 120.300 -0.168 0.000 2.333 306 Y HA -0.263 4.284 4.550 -0.004 0.000 0.290 306 Y C 2.435 178.222 175.900 -0.189 0.000 1.144 306 Y CA 1.653 59.665 58.100 -0.146 0.000 1.228 306 Y CB 0.050 38.441 38.460 -0.114 0.000 0.985 306 Y HN 0.218 nan 8.280 nan 0.000 0.542 307 Q N -0.567 119.057 119.800 -0.294 0.000 2.462 307 Q HA 0.001 4.338 4.340 -0.004 0.000 0.224 307 Q C 0.513 176.183 176.000 -0.549 0.000 0.911 307 Q CA 0.616 56.135 55.803 -0.474 0.000 0.925 307 Q CB 0.399 28.994 28.738 -0.237 0.000 1.063 307 Q HN 0.565 nan 8.270 nan 0.000 0.572 308 Q N 0.034 119.649 119.800 -0.309 0.000 2.647 308 Q HA 0.246 4.583 4.340 -0.004 0.000 0.400 308 Q C -0.729 175.196 176.000 -0.125 0.000 0.959 308 Q CA -0.005 55.666 55.803 -0.220 0.000 1.079 308 Q CB 0.775 29.454 28.738 -0.099 0.000 1.351 308 Q HN -0.002 nan 8.270 nan 0.000 0.411 309 D N 0.232 120.542 120.400 -0.149 0.000 2.649 309 D HA -0.024 4.614 4.640 -0.004 0.000 0.507 309 D C -0.925 175.378 176.300 0.004 0.000 1.091 309 D CA -0.076 53.899 54.000 -0.041 0.000 1.076 309 D CB 0.124 40.860 40.800 -0.107 0.000 1.647 309 D HN 0.523 nan 8.370 nan 0.000 0.356 310 H N 0.240 119.234 119.070 -0.127 0.000 1.968 310 H HA -0.144 4.410 4.556 -0.004 0.000 0.286 310 H C -0.711 174.554 175.328 -0.105 0.000 0.738 310 H CA 0.758 56.718 56.048 -0.147 0.000 0.958 310 H CB -0.389 29.302 29.762 -0.120 0.000 1.448 310 H HN 0.091 nan 8.280 nan 0.000 0.242 311 L N 2.043 123.248 121.223 -0.031 0.000 2.445 311 L HA 0.436 4.773 4.340 -0.004 0.000 0.262 311 L C -0.291 176.619 176.870 0.067 0.000 0.974 311 L CA -0.459 54.396 54.840 0.025 0.000 0.822 311 L CB 2.166 44.240 42.059 0.024 0.000 1.339 311 L HN 0.662 nan 8.230 nan 0.000 0.409 312 S N 1.498 117.238 115.700 0.067 0.000 2.584 312 S HA 0.330 4.798 4.470 -0.004 0.000 0.273 312 S C 0.918 175.531 174.600 0.021 0.000 1.311 312 S CA -0.494 57.751 58.200 0.075 0.000 1.034 312 S CB 1.043 64.261 63.200 0.029 0.000 0.939 312 S HN 0.651 nan 8.310 nan 0.000 0.513 313 K N 1.444 121.818 120.400 -0.043 0.000 2.113 313 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 313 K C 1.989 178.055 176.600 -0.890 0.000 1.047 313 K CA 1.762 57.764 56.287 -0.475 0.000 0.928 313 K CB -0.252 31.940 32.500 -0.513 0.000 0.716 313 K HN 0.727 nan 8.250 nan 0.000 0.446 314 K N 1.428 121.553 120.400 -0.459 0.000 2.209 314 K HA -0.160 4.158 4.320 -0.004 0.000 0.204 314 K C 1.480 178.074 176.600 -0.009 0.000 1.048 314 K CA 1.339 57.495 56.287 -0.218 0.000 0.940 314 K CB 0.206 32.691 32.500 -0.025 0.000 0.729 314 K HN 0.200 nan 8.250 nan 0.000 0.451 315 E N 0.039 120.240 120.200 0.001 0.000 2.190 315 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 315 E C 1.948 178.651 176.600 0.172 0.000 0.978 315 E CA 0.404 56.876 56.400 0.120 0.000 0.839 315 E CB 0.119 29.885 29.700 0.110 0.000 0.787 315 E HN 0.238 nan 8.360 nan 0.000 0.473 316 L N 0.361 121.648 121.223 0.106 0.000 2.027 316 L HA -0.175 4.163 4.340 -0.004 0.000 0.206 316 L C 2.346 179.384 176.870 0.280 0.000 1.074 316 L CA 1.359 56.325 54.840 0.209 0.000 0.745 316 L CB -0.595 41.538 42.059 0.123 0.000 0.898 316 L HN 0.233 nan 8.230 nan 0.000 0.433 317 Y N -0.133 120.265 120.300 0.163 0.000 2.069 317 Y HA -0.387 4.160 4.550 -0.005 0.000 0.278 317 Y C 2.757 178.740 175.900 0.138 0.000 1.175 317 Y CA 0.503 58.689 58.100 0.144 0.000 1.134 317 Y CB -0.475 38.129 38.460 0.239 0.000 0.965 317 Y HN 0.244 nan 8.280 nan 0.000 0.498 318 A N 0.356 123.445 122.820 0.448 0.000 1.883 318 A HA -0.224 4.093 4.320 -0.004 0.000 0.217 318 A C 2.406 180.111 177.584 0.202 0.000 1.186 318 A CA 1.984 54.250 52.037 0.380 0.000 0.624 318 A CB -1.224 18.014 19.000 0.397 0.000 0.822 318 A HN 0.476 nan 8.150 nan 0.000 0.444 319 A N -0.581 122.352 122.820 0.188 0.000 1.858 319 A HA 0.007 4.325 4.320 -0.004 0.000 0.216 319 A C 2.249 179.775 177.584 -0.097 0.000 1.190 319 A CA 1.854 53.927 52.037 0.060 0.000 0.617 319 A CB -1.116 17.979 19.000 0.157 0.000 0.827 319 A HN 0.441 nan 8.150 nan 0.000 0.443 320 V N -0.071 119.824 119.914 -0.031 0.000 2.252 320 V HA -0.294 3.824 4.120 -0.004 0.000 0.249 320 V C 2.730 178.797 176.094 -0.045 0.000 1.056 320 V CA 2.634 64.897 62.300 -0.062 0.000 1.022 320 V CB -1.579 30.289 31.823 0.075 0.000 0.641 320 V HN 0.608 nan 8.190 nan 0.000 0.445 321 T N -0.005 114.539 114.554 -0.017 0.000 2.699 321 T HA -0.235 4.112 4.350 -0.004 0.000 0.268 321 T C 1.679 176.333 174.700 -0.077 0.000 1.036 321 T CA 1.888 63.946 62.100 -0.071 0.000 1.147 321 T CB -0.337 68.387 68.868 -0.240 0.000 0.862 321 T HN 0.672 nan 8.240 nan 0.000 0.446 322 E N 0.246 120.415 120.200 -0.051 0.000 2.358 322 E HA 0.024 4.372 4.350 -0.004 0.000 0.195 322 E C 1.950 178.523 176.600 -0.044 0.000 1.010 322 E CA 0.214 56.592 56.400 -0.036 0.000 0.856 322 E CB -0.116 29.607 29.700 0.039 0.000 0.795 322 E HN 0.264 nan 8.360 nan 0.000 0.504 323 L N 1.516 122.683 121.223 -0.093 0.000 2.007 323 L HA -0.166 4.171 4.340 -0.004 0.000 0.205 323 L C 2.582 179.381 176.870 -0.117 0.000 1.073 323 L CA 1.807 56.570 54.840 -0.128 0.000 0.744 323 L CB -0.761 41.170 42.059 -0.214 0.000 0.898 323 L HN 0.061 nan 8.230 nan 0.000 0.435 324 Q N -0.604 119.123 119.800 -0.121 0.000 2.014 324 Q HA -0.255 4.083 4.340 -0.004 0.000 0.207 324 Q C 2.292 178.219 176.000 -0.122 0.000 0.993 324 Q CA 2.520 58.241 55.803 -0.137 0.000 0.850 324 Q CB -0.337 28.357 28.738 -0.073 0.000 0.916 324 Q HN 0.520 nan 8.270 nan 0.000 0.417 325 L N 0.097 121.253 121.223 -0.112 0.000 2.051 325 L HA -0.238 4.099 4.340 -0.004 0.000 0.214 325 L C 2.468 179.310 176.870 -0.047 0.000 1.076 325 L CA 1.333 56.104 54.840 -0.115 0.000 0.758 325 L CB -0.619 41.335 42.059 -0.175 0.000 0.890 325 L HN 0.346 nan 8.230 nan 0.000 0.433 326 A N -0.975 121.833 122.820 -0.019 0.000 2.206 326 A HA 0.225 4.542 4.320 -0.004 0.000 0.211 326 A C 2.135 179.711 177.584 -0.013 0.000 1.158 326 A CA 1.077 53.128 52.037 0.024 0.000 0.761 326 A CB -0.309 18.727 19.000 0.058 0.000 0.801 326 A HN 0.406 nan 8.150 nan 0.000 0.473 327 A N -0.437 122.345 122.820 -0.064 0.000 2.109 327 A HA 0.318 4.635 4.320 -0.004 0.000 0.220 327 A C 1.862 179.374 177.584 -0.120 0.000 1.613 327 A CA 0.945 52.922 52.037 -0.100 0.000 0.620 327 A CB -1.224 17.682 19.000 -0.157 0.000 1.212 327 A HN 0.446 nan 8.150 nan 0.000 0.508 328 V N 0.493 120.307 119.914 -0.166 0.000 2.289 328 V HA -0.476 3.641 4.120 -0.004 0.000 0.250 328 V C 2.507 178.511 176.094 -0.151 0.000 1.034 328 V CA 3.074 65.265 62.300 -0.181 0.000 1.093 328 V CB -1.292 30.466 31.823 -0.107 0.000 0.742 328 V HN 0.830 nan 8.190 nan 0.000 0.491 329 E N -0.464 119.681 120.200 -0.091 0.000 2.070 329 E HA -0.263 4.084 4.350 -0.004 0.000 0.197 329 E C 2.142 178.714 176.600 -0.047 0.000 1.004 329 E CA 2.235 58.596 56.400 -0.065 0.000 0.805 329 E CB -0.285 29.431 29.700 0.028 0.000 0.744 329 E HN 0.848 nan 8.360 nan 0.000 0.451 330 T N -0.064 114.474 114.554 -0.026 0.000 2.635 330 T HA -0.216 4.132 4.350 -0.004 0.000 0.267 330 T C 1.949 176.629 174.700 -0.033 0.000 1.040 330 T CA 1.870 63.957 62.100 -0.021 0.000 1.156 330 T CB -0.904 67.941 68.868 -0.040 0.000 0.863 330 T HN 0.212 nan 8.240 nan 0.000 0.430 331 T N 2.234 116.749 114.554 -0.064 0.000 2.555 331 T HA -0.130 4.218 4.350 -0.004 0.000 0.264 331 T C 2.457 177.147 174.700 -0.017 0.000 1.083 331 T CA 1.660 63.727 62.100 -0.055 0.000 1.179 331 T CB -0.958 67.814 68.868 -0.160 0.000 0.863 331 T HN 0.495 nan 8.240 nan 0.000 0.412 332 A N 2.211 124.974 122.820 -0.094 0.000 1.927 332 A HA -0.271 4.047 4.320 -0.004 0.000 0.220 332 A C 2.242 179.755 177.584 -0.118 0.000 1.185 332 A CA 2.178 54.157 52.037 -0.098 0.000 0.639 332 A CB -1.046 17.789 19.000 -0.276 0.000 0.820 332 A HN 0.599 nan 8.150 nan 0.000 0.451 333 N N 0.037 118.683 118.700 -0.090 0.000 2.149 333 N HA -0.173 4.565 4.740 -0.004 0.000 0.188 333 N C 1.935 177.602 175.510 0.262 0.000 1.019 333 N CA 2.148 55.262 53.050 0.106 0.000 0.857 333 N CB -0.111 38.521 38.487 0.242 0.000 0.997 333 N HN 0.610 nan 8.380 nan 0.000 0.426 334 S N 1.176 116.985 115.700 0.182 0.000 2.395 334 S HA -0.008 4.460 4.470 -0.004 0.000 0.225 334 S C 2.177 176.892 174.600 0.191 0.000 1.027 334 S CA 0.068 58.397 58.200 0.216 0.000 0.965 334 S CB -0.596 62.657 63.200 0.088 0.000 0.812 334 S HN 0.270 nan 8.310 nan 0.000 0.482 335 L N 0.972 122.277 121.223 0.137 0.000 2.043 335 L HA -0.089 4.249 4.340 -0.004 0.000 0.212 335 L C 2.483 179.408 176.870 0.091 0.000 1.075 335 L CA 2.317 57.228 54.840 0.119 0.000 0.752 335 L CB -0.634 41.517 42.059 0.152 0.000 0.891 335 L HN 0.483 nan 8.230 nan 0.000 0.432 336 M N -1.638 117.987 119.600 0.042 0.000 2.175 336 M HA -0.247 4.230 4.480 -0.004 0.000 0.264 336 M C 2.036 178.303 176.300 -0.056 0.000 1.063 336 M CA 1.925 57.199 55.300 -0.043 0.000 1.119 336 M CB -0.263 32.239 32.600 -0.162 0.000 1.377 336 M HN 0.261 nan 8.290 nan 0.000 0.415 337 W N -0.140 121.204 121.300 0.073 0.000 2.467 337 W HA -0.115 4.543 4.660 -0.004 0.000 0.275 337 W C 2.022 178.589 176.519 0.079 0.000 1.239 337 W CA 0.112 57.502 57.345 0.076 0.000 1.266 337 W CB -0.245 29.224 29.460 0.015 0.000 1.112 337 W HN 0.268 nan 8.180 nan 0.000 0.576 338 I N 0.524 121.244 120.570 0.250 0.000 2.163 338 I HA -0.229 3.939 4.170 -0.004 0.000 0.240 338 I C 2.093 178.267 176.117 0.095 0.000 1.081 338 I CA 1.649 63.036 61.300 0.145 0.000 1.353 338 I CB -1.050 37.036 38.000 0.144 0.000 1.054 338 I HN -0.071 nan 8.210 nan 0.000 0.407 339 L N -0.440 120.851 121.223 0.114 0.000 1.978 339 L HA -0.326 4.011 4.340 -0.004 0.000 0.218 339 L C 2.647 179.572 176.870 0.091 0.000 1.075 339 L CA 2.456 57.364 54.840 0.113 0.000 0.767 339 L CB -1.479 40.678 42.059 0.163 0.000 0.890 339 L HN 0.372 nan 8.230 nan 0.000 0.434 340 Y N 1.432 121.721 120.300 -0.017 0.000 2.069 340 Y HA -0.345 4.202 4.550 -0.004 0.000 0.278 340 Y C 2.623 178.485 175.900 -0.064 0.000 1.175 340 Y CA 2.050 60.123 58.100 -0.047 0.000 1.134 340 Y CB -0.523 37.885 38.460 -0.087 0.000 0.965 340 Y HN 0.227 nan 8.280 nan 0.000 0.498 341 N N 0.183 118.768 118.700 -0.192 0.000 2.149 341 N HA -0.189 4.548 4.740 -0.004 0.000 0.188 341 N C 1.747 176.954 175.510 -0.506 0.000 1.019 341 N CA 1.515 54.243 53.050 -0.535 0.000 0.857 341 N CB -0.446 37.545 38.487 -0.827 0.000 0.997 341 N HN 0.308 nan 8.380 nan 0.000 0.426 342 L N 1.580 122.641 121.223 -0.270 0.000 1.970 342 L HA -0.154 4.184 4.340 -0.004 0.000 0.212 342 L C 2.658 179.480 176.870 -0.081 0.000 1.071 342 L CA 1.603 56.395 54.840 -0.079 0.000 0.751 342 L CB -1.755 40.323 42.059 0.031 0.000 0.889 342 L HN 0.236 nan 8.230 nan 0.000 0.432 343 S N -0.791 114.848 115.700 -0.101 0.000 2.441 343 S HA -0.223 4.244 4.470 -0.004 0.000 0.242 343 S C 1.849 176.360 174.600 -0.148 0.000 1.018 343 S CA 1.007 59.152 58.200 -0.092 0.000 0.988 343 S CB -0.234 62.910 63.200 -0.093 0.000 0.778 343 S HN 0.376 nan 8.310 nan 0.000 0.498 344 R N 1.329 121.678 120.500 -0.251 0.000 2.362 344 R HA 0.325 4.662 4.340 -0.004 0.000 0.227 344 R C -0.400 175.844 176.300 -0.093 0.000 0.905 344 R CA 0.063 56.033 56.100 -0.216 0.000 1.067 344 R CB -0.180 29.898 30.300 -0.369 0.000 1.078 344 R HN 0.508 nan 8.270 nan 0.000 0.516 345 N N 0.652 119.330 118.700 -0.036 0.000 2.707 345 N HA 0.173 4.910 4.740 -0.004 0.000 0.249 345 N C -2.440 173.127 175.510 0.095 0.000 1.299 345 N CA -1.176 51.919 53.050 0.074 0.000 0.769 345 N CB 2.139 40.757 38.487 0.218 0.000 1.236 345 N HN -0.199 nan 8.380 nan 0.000 0.524 346 P HA -0.172 nan 4.420 nan 0.000 0.215 346 P C 1.420 178.764 177.300 0.074 0.000 1.157 346 P CA 1.547 64.683 63.100 0.060 0.000 0.868 346 P CB 0.552 32.275 31.700 0.038 0.000 0.788 347 Q N -0.342 119.501 119.800 0.072 0.000 1.985 347 Q HA -0.214 4.123 4.340 -0.004 0.000 0.207 347 Q C 2.308 178.363 176.000 0.091 0.000 0.996 347 Q CA 1.969 57.809 55.803 0.062 0.000 0.851 347 Q CB -1.109 27.664 28.738 0.059 0.000 0.921 347 Q HN 0.168 nan 8.270 nan 0.000 0.418 348 A N 0.777 123.700 122.820 0.172 0.000 2.024 348 A HA -0.269 4.049 4.320 -0.004 0.000 0.220 348 A C 1.972 179.743 177.584 0.312 0.000 1.164 348 A CA 1.694 53.914 52.037 0.305 0.000 0.643 348 A CB -0.498 18.744 19.000 0.404 0.000 0.806 348 A HN 0.429 nan 8.150 nan 0.000 0.451 349 Q N -1.162 118.762 119.800 0.207 0.000 2.187 349 Q HA -0.083 4.255 4.340 -0.004 0.000 0.199 349 Q C 2.292 178.358 176.000 0.108 0.000 0.957 349 Q CA 0.389 56.293 55.803 0.170 0.000 0.857 349 Q CB -0.016 28.794 28.738 0.120 0.000 0.929 349 Q HN 0.518 nan 8.270 nan 0.000 0.453 350 R N 0.447 120.987 120.500 0.067 0.000 2.070 350 R HA -0.122 4.215 4.340 -0.004 0.000 0.232 350 R C 2.235 178.518 176.300 -0.028 0.000 1.138 350 R CA 1.530 57.641 56.100 0.017 0.000 0.936 350 R CB -0.590 29.712 30.300 0.003 0.000 0.839 350 R HN 0.222 nan 8.270 nan 0.000 0.429 351 R N 0.756 121.201 120.500 -0.092 0.000 2.261 351 R HA -0.097 4.241 4.340 -0.004 0.000 0.236 351 R C 2.026 178.177 176.300 -0.249 0.000 1.141 351 R CA 0.874 56.809 56.100 -0.274 0.000 1.001 351 R CB -0.071 29.895 30.300 -0.557 0.000 0.866 351 R HN 0.134 nan 8.270 nan 0.000 0.468 352 L N 0.349 121.570 121.223 -0.004 0.000 2.145 352 L HA -0.031 4.306 4.340 -0.004 0.000 0.201 352 L C 1.982 178.895 176.870 0.072 0.000 1.075 352 L CA 1.122 56.053 54.840 0.151 0.000 0.773 352 L CB -0.800 41.427 42.059 0.280 0.000 0.936 352 L HN 0.341 nan 8.230 nan 0.000 0.451 353 L N -0.123 121.129 121.223 0.047 0.000 1.989 353 L HA -0.311 4.026 4.340 -0.004 0.000 0.211 353 L C 2.676 179.545 176.870 -0.001 0.000 1.071 353 L CA 1.523 56.378 54.840 0.025 0.000 0.749 353 L CB -0.151 41.920 42.059 0.020 0.000 0.890 353 L HN 0.414 nan 8.230 nan 0.000 0.431 354 Q N -0.402 119.386 119.800 -0.021 0.000 2.029 354 Q HA -0.352 3.985 4.340 -0.004 0.000 0.209 354 Q C 1.984 177.965 176.000 -0.032 0.000 0.999 354 Q CA 2.338 58.120 55.803 -0.036 0.000 0.857 354 Q CB -0.398 28.305 28.738 -0.059 0.000 0.926 354 Q HN 0.518 nan 8.270 nan 0.000 0.415 355 E N 0.280 120.460 120.200 -0.033 0.000 2.331 355 E HA -0.170 4.178 4.350 -0.004 0.000 0.199 355 E C 1.438 178.036 176.600 -0.002 0.000 1.008 355 E CA 0.854 57.245 56.400 -0.015 0.000 0.843 355 E CB 0.222 29.927 29.700 0.008 0.000 0.761 355 E HN 0.173 nan 8.360 nan 0.000 0.507 356 V N 0.295 120.209 119.914 0.000 0.000 3.354 356 V HA -0.072 4.046 4.120 -0.004 0.000 0.258 356 V C 1.833 177.911 176.094 -0.028 0.000 1.159 356 V CA 0.925 63.221 62.300 -0.007 0.000 1.125 356 V CB 0.075 31.901 31.823 0.006 0.000 0.774 356 V HN 0.223 nan 8.190 nan 0.000 0.464 357 Q N 0.466 120.249 119.800 -0.028 0.000 2.204 357 Q HA -0.066 4.271 4.340 -0.004 0.000 0.198 357 Q C 2.507 178.486 176.000 -0.036 0.000 0.946 357 Q CA 1.358 57.139 55.803 -0.037 0.000 0.859 357 Q CB -0.182 28.536 28.738 -0.034 0.000 0.946 357 Q HN 0.724 nan 8.270 nan 0.000 0.474 358 S N 0.532 116.214 115.700 -0.031 0.000 2.353 358 S HA -0.139 4.329 4.470 -0.004 0.000 0.222 358 S C 2.041 176.624 174.600 -0.029 0.000 1.035 358 S CA 1.513 59.696 58.200 -0.029 0.000 1.025 358 S CB -0.731 62.452 63.200 -0.027 0.000 0.902 358 S HN 0.165 nan 8.310 nan 0.000 0.440 359 V N 0.661 120.559 119.914 -0.027 0.000 3.041 359 V HA 0.212 4.330 4.120 -0.004 0.000 0.260 359 V C 0.523 176.595 176.094 -0.038 0.000 1.105 359 V CA 0.894 63.178 62.300 -0.028 0.000 1.125 359 V CB -0.753 31.057 31.823 -0.022 0.000 0.730 359 V HN 0.402 nan 8.190 nan 0.000 0.479 360 L N 1.495 122.690 121.223 -0.046 0.000 2.725 360 L HA 0.363 4.700 4.340 -0.004 0.000 0.270 360 L C -2.482 174.349 176.870 -0.065 0.000 1.422 360 L CA -1.377 53.424 54.840 -0.064 0.000 0.770 360 L CB 0.994 43.001 42.059 -0.086 0.000 1.081 360 L HN 0.032 nan 8.230 nan 0.000 0.527 361 P HA 0.122 nan 4.420 nan 0.000 0.262 361 P C -0.103 177.162 177.300 -0.058 0.000 1.199 361 P CA 0.631 63.701 63.100 -0.049 0.000 0.763 361 P CB 1.013 32.689 31.700 -0.040 0.000 0.790 362 D N 3.208 123.571 120.400 -0.061 0.000 10.599 362 D HA -0.158 4.480 4.640 -0.004 0.000 0.340 362 D C -1.035 175.211 176.300 -0.091 0.000 3.145 362 D CA -0.079 53.880 54.000 -0.068 0.000 2.668 362 D CB -1.282 39.481 40.800 -0.062 0.000 1.254 362 D HN 0.240 nan 8.370 nan 0.000 0.949 363 N N 1.332 119.972 118.700 -0.100 0.000 3.303 363 N HA 0.211 4.948 4.740 -0.004 0.000 0.304 363 N C -0.754 174.653 175.510 -0.172 0.000 1.302 363 N CA -0.033 52.935 53.050 -0.136 0.000 1.213 363 N CB 0.123 38.535 38.487 -0.125 0.000 1.481 363 N HN 0.397 nan 8.380 nan 0.000 0.546 364 Q N -1.511 118.185 119.800 -0.174 0.000 2.260 364 Q HA 0.403 4.740 4.340 -0.004 0.000 0.242 364 Q C -0.424 175.392 176.000 -0.306 0.000 0.932 364 Q CA -0.665 55.024 55.803 -0.190 0.000 0.891 364 Q CB 0.613 29.273 28.738 -0.130 0.000 1.222 364 Q HN 0.040 nan 8.270 nan 0.000 0.453 365 T N 3.655 118.010 114.554 -0.333 0.000 2.834 365 T HA 0.199 4.546 4.350 -0.004 0.000 0.298 365 T C -2.107 172.412 174.700 -0.301 0.000 0.966 365 T CA -0.746 61.059 62.100 -0.491 0.000 1.141 365 T CB 0.244 68.933 68.868 -0.298 0.000 0.905 365 T HN 0.501 nan 8.240 nan 0.000 0.535 366 P HA 0.320 nan 4.420 nan 0.000 0.271 366 P C -0.200 177.114 177.300 0.023 0.000 1.233 366 P CA -0.442 62.594 63.100 -0.108 0.000 0.789 366 P CB 0.616 32.285 31.700 -0.052 0.000 0.951 367 R N 0.188 120.713 120.500 0.042 0.000 2.604 367 R HA 0.581 4.919 4.340 -0.004 0.000 0.270 367 R C -1.052 175.288 176.300 0.065 0.000 1.052 367 R CA -1.045 55.096 56.100 0.068 0.000 0.902 367 R CB 2.027 32.351 30.300 0.040 0.000 1.233 367 R HN 0.506 nan 8.270 nan 0.000 0.455 368 A N 2.021 124.888 122.820 0.079 0.000 2.545 368 A HA 0.128 4.445 4.320 -0.004 0.000 0.253 368 A C 0.820 178.431 177.584 0.044 0.000 1.074 368 A CA 0.979 53.057 52.037 0.068 0.000 0.760 368 A CB 0.108 19.149 19.000 0.068 0.000 1.005 368 A HN 0.909 nan 8.150 nan 0.000 0.506 369 E N 0.983 121.203 120.200 0.033 0.000 2.208 369 E HA -0.148 4.199 4.350 -0.004 0.000 0.206 369 E C 0.791 177.395 176.600 0.007 0.000 0.829 369 E CA 1.009 57.420 56.400 0.018 0.000 2.100 369 E CB -1.424 28.286 29.700 0.016 0.000 3.628 369 E HN 0.629 nan 8.360 nan 0.000 0.804 370 D N 2.753 123.156 120.400 0.006 0.000 2.220 370 D HA -0.157 4.481 4.640 -0.004 0.000 0.198 370 D C 2.127 178.418 176.300 -0.016 0.000 1.001 370 D CA 1.622 55.619 54.000 -0.006 0.000 0.875 370 D CB -0.425 40.370 40.800 -0.008 0.000 0.921 370 D HN 0.352 nan 8.370 nan 0.000 0.454 371 L N 0.113 121.325 121.223 -0.018 0.000 2.137 371 L HA -0.211 4.127 4.340 -0.004 0.000 0.213 371 L C 2.528 179.360 176.870 -0.063 0.000 1.085 371 L CA 1.161 55.963 54.840 -0.063 0.000 0.760 371 L CB -0.528 41.494 42.059 -0.061 0.000 0.893 371 L HN 0.073 nan 8.230 nan 0.000 0.434 372 R N 0.665 121.148 120.500 -0.029 0.000 2.152 372 R HA -0.125 4.212 4.340 -0.004 0.000 0.232 372 R C 1.097 177.387 176.300 -0.018 0.000 1.117 372 R CA 1.208 57.296 56.100 -0.020 0.000 0.981 372 R CB -0.019 30.277 30.300 -0.007 0.000 0.870 372 R HN 0.422 nan 8.270 nan 0.000 0.451 373 N N 0.154 118.843 118.700 -0.018 0.000 2.295 373 N HA 0.071 4.809 4.740 -0.004 0.000 0.221 373 N C -0.470 175.034 175.510 -0.010 0.000 1.129 373 N CA 0.352 53.395 53.050 -0.011 0.000 0.836 373 N CB 0.891 39.371 38.487 -0.011 0.000 1.040 373 N HN 0.263 nan 8.380 nan 0.000 0.494 374 M N 0.763 120.351 119.600 -0.020 0.000 3.269 374 M HA 0.199 4.677 4.480 -0.004 0.000 0.340 374 M C -1.899 174.398 176.300 -0.006 0.000 1.662 374 M CA -1.249 54.047 55.300 -0.008 0.000 0.547 374 M CB 2.196 34.780 32.600 -0.026 0.000 1.449 374 M HN -0.217 nan 8.290 nan 0.000 0.459 375 P HA -0.193 nan 4.420 nan 0.000 0.223 375 P C 0.822 178.173 177.300 0.084 0.000 1.144 375 P CA 1.401 64.525 63.100 0.041 0.000 0.783 375 P CB 0.140 31.874 31.700 0.057 0.000 0.771 376 Y N 0.386 120.678 120.300 -0.012 0.000 2.347 376 Y HA 0.065 4.613 4.550 -0.004 0.000 0.294 376 Y C 2.480 178.384 175.900 0.006 0.000 1.117 376 Y CA 0.526 58.627 58.100 0.002 0.000 1.184 376 Y CB -0.613 37.849 38.460 0.004 0.000 1.047 376 Y HN -0.239 nan 8.280 nan 0.000 0.546 377 L N 0.281 121.557 121.223 0.088 0.000 1.988 377 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 377 L C 2.105 178.954 176.870 -0.035 0.000 1.071 377 L CA 1.729 56.590 54.840 0.034 0.000 0.744 377 L CB -0.462 41.617 42.059 0.034 0.000 0.893 377 L HN 0.012 nan 8.230 nan 0.000 0.433 378 K N 0.199 120.515 120.400 -0.139 0.000 2.160 378 K HA -0.162 4.156 4.320 -0.004 0.000 0.206 378 K C 1.702 178.290 176.600 -0.021 0.000 1.047 378 K CA 1.376 57.583 56.287 -0.134 0.000 0.930 378 K CB -0.299 32.065 32.500 -0.227 0.000 0.720 378 K HN 0.548 nan 8.250 nan 0.000 0.450 379 A N -0.208 122.545 122.820 -0.112 0.000 2.308 379 A HA 0.031 4.349 4.320 -0.004 0.000 0.217 379 A C 1.901 179.307 177.584 -0.298 0.000 1.216 379 A CA 0.048 51.954 52.037 -0.218 0.000 0.864 379 A CB -0.264 18.674 19.000 -0.105 0.000 0.902 379 A HN 0.329 nan 8.150 nan 0.000 0.499 380 C N -1.413 117.761 119.300 -0.210 0.000 2.505 380 C HA 0.146 4.604 4.460 -0.004 0.000 0.279 380 C C 2.392 177.419 174.990 0.061 0.000 1.316 380 C CA 0.824 59.762 59.018 -0.134 0.000 1.720 380 C CB -1.042 26.680 27.740 -0.029 0.000 2.050 380 C HN 0.696 nan 8.230 nan 0.000 0.493 381 L N 0.821 122.083 121.223 0.064 0.000 2.083 381 L HA -0.164 4.173 4.340 -0.004 0.000 0.209 381 L C 2.364 179.235 176.870 0.002 0.000 1.083 381 L CA 1.589 56.487 54.840 0.098 0.000 0.752 381 L CB -0.408 41.745 42.059 0.157 0.000 0.899 381 L HN 0.427 nan 8.230 nan 0.000 0.433 382 K N -0.139 120.150 120.400 -0.184 0.000 1.987 382 K HA -0.278 4.040 4.320 -0.004 0.000 0.222 382 K C 1.720 178.060 176.600 -0.435 0.000 1.029 382 K CA 1.476 57.464 56.287 -0.498 0.000 1.011 382 K CB -0.504 31.320 32.500 -1.127 0.000 0.769 382 K HN 0.017 nan 8.250 nan 0.000 0.444 383 E N 1.157 121.003 120.200 -0.590 0.000 2.277 383 E HA -0.299 4.048 4.350 -0.004 0.000 0.216 383 E C 1.956 178.705 176.600 0.249 0.000 1.068 383 E CA 2.055 58.453 56.400 -0.003 0.000 0.866 383 E CB -0.426 29.288 29.700 0.025 0.000 0.749 383 E HN 0.291 nan 8.360 nan 0.000 0.465 384 S N -1.436 114.470 115.700 0.343 0.000 2.356 384 S HA -0.126 4.342 4.470 -0.004 0.000 0.223 384 S C 1.847 176.520 174.600 0.121 0.000 1.032 384 S CA 1.570 59.956 58.200 0.310 0.000 1.005 384 S CB -0.197 63.142 63.200 0.232 0.000 0.867 384 S HN 0.379 nan 8.310 nan 0.000 0.449 385 M N 0.515 120.163 119.600 0.080 0.000 2.296 385 M HA -0.007 4.470 4.480 -0.004 0.000 0.265 385 M C 2.340 178.669 176.300 0.047 0.000 1.064 385 M CA 0.954 56.269 55.300 0.024 0.000 1.109 385 M CB -0.440 32.185 32.600 0.042 0.000 1.396 385 M HN 0.301 nan 8.290 nan 0.000 0.430 386 R N 0.408 120.996 120.500 0.147 0.000 2.240 386 R HA -0.041 4.296 4.340 -0.004 0.000 0.203 386 R C 1.641 177.937 176.300 -0.007 0.000 1.011 386 R CA 0.694 56.870 56.100 0.127 0.000 1.007 386 R CB 0.218 30.606 30.300 0.147 0.000 0.911 386 R HN 0.281 nan 8.270 nan 0.000 0.468 387 L N -0.029 121.203 121.223 0.014 0.000 2.515 387 L HA 0.123 4.461 4.340 -0.004 0.000 0.223 387 L C 0.206 177.008 176.870 -0.114 0.000 1.079 387 L CA 1.142 55.979 54.840 -0.005 0.000 0.857 387 L CB 0.934 43.062 42.059 0.114 0.000 1.050 387 L HN 0.138 nan 8.230 nan 0.000 0.476 388 T N -1.784 112.655 114.554 -0.192 0.000 3.477 388 T HA 0.379 4.727 4.350 -0.004 0.000 0.277 388 T C -2.899 171.472 174.700 -0.548 0.000 1.090 388 T CA -1.341 60.470 62.100 -0.482 0.000 1.635 388 T CB 0.521 69.062 68.868 -0.545 0.000 0.817 388 T HN -0.062 nan 8.240 nan 0.000 0.609 389 P HA 0.215 nan 4.420 nan 0.000 0.271 389 P C 0.938 177.952 177.300 -0.476 0.000 1.220 389 P CA 0.015 62.878 63.100 -0.394 0.000 0.768 389 P CB 1.639 33.140 31.700 -0.331 0.000 0.848 390 S N 1.967 117.455 115.700 -0.353 0.000 2.382 390 S HA -0.019 4.449 4.470 -0.004 0.000 0.228 390 S C 0.914 175.330 174.600 -0.307 0.000 1.027 390 S CA 0.768 58.818 58.200 -0.250 0.000 0.991 390 S CB -0.051 63.071 63.200 -0.130 0.000 0.823 390 S HN 0.371 nan 8.310 nan 0.000 0.469 391 V N 2.307 122.015 119.914 -0.343 0.000 2.407 391 V HA 0.280 4.398 4.120 -0.004 0.000 0.291 391 V C -1.848 173.998 176.094 -0.413 0.000 1.018 391 V CA -1.411 60.674 62.300 -0.358 0.000 0.842 391 V CB 1.651 33.323 31.823 -0.252 0.000 0.996 391 V HN 0.160 nan 8.190 nan 0.000 0.426 392 P HA 0.084 nan 4.420 nan 0.000 0.215 392 P C -0.320 176.755 177.300 -0.374 0.000 1.157 392 P CA 1.026 63.756 63.100 -0.615 0.000 0.856 392 P CB 0.221 31.324 31.700 -0.995 0.000 0.786 393 F N -4.489 115.457 119.950 -0.007 0.000 2.668 393 F HA 0.736 5.260 4.527 -0.004 0.000 0.309 393 F C -0.562 175.257 175.800 0.031 0.000 1.117 393 F CA -1.624 56.390 58.000 0.024 0.000 0.951 393 F CB 0.329 39.366 39.000 0.061 0.000 1.323 393 F HN -0.386 nan 8.300 nan 0.000 0.451 394 T N -0.499 114.248 114.554 0.322 0.000 2.927 394 T HA 0.723 5.070 4.350 -0.004 0.000 0.286 394 T C -1.093 173.687 174.700 0.134 0.000 1.040 394 T CA -0.268 61.958 62.100 0.209 0.000 1.010 394 T CB 1.889 70.836 68.868 0.131 0.000 1.177 394 T HN 1.001 nan 8.240 nan 0.000 0.546 395 T N 1.326 115.927 114.554 0.079 0.000 2.893 395 T HA 0.741 5.088 4.350 -0.004 0.000 0.291 395 T C -1.265 173.440 174.700 0.009 0.000 1.028 395 T CA -0.770 61.339 62.100 0.016 0.000 0.995 395 T CB 0.921 69.794 68.868 0.008 0.000 1.051 395 T HN 0.417 nan 8.240 nan 0.000 0.470 396 R N 1.284 121.775 120.500 -0.015 0.000 2.867 396 R HA 0.676 5.014 4.340 -0.004 0.000 0.268 396 R C -1.079 175.199 176.300 -0.036 0.000 1.014 396 R CA -0.706 55.382 56.100 -0.021 0.000 0.946 396 R CB 1.986 32.279 30.300 -0.012 0.000 1.208 396 R HN 0.650 nan 8.270 nan 0.000 0.477 397 T N 1.888 116.418 114.554 -0.040 0.000 2.841 397 T HA 0.515 4.863 4.350 -0.004 0.000 0.285 397 T C -0.175 174.499 174.700 -0.043 0.000 0.991 397 T CA -0.549 61.524 62.100 -0.044 0.000 0.966 397 T CB 1.017 69.862 68.868 -0.038 0.000 0.962 397 T HN 0.224 nan 8.240 nan 0.000 0.438 398 L N 3.566 124.762 121.223 -0.045 0.000 2.418 398 L HA 0.488 4.826 4.340 -0.004 0.000 0.265 398 L C 0.639 177.487 176.870 -0.036 0.000 1.143 398 L CA -0.457 54.358 54.840 -0.040 0.000 0.809 398 L CB 0.524 42.558 42.059 -0.041 0.000 1.124 398 L HN 0.695 nan 8.230 nan 0.000 0.456 399 D N 1.103 121.483 120.400 -0.033 0.000 2.837 399 D HA 0.174 4.811 4.640 -0.004 0.000 0.340 399 D C -0.669 175.614 176.300 -0.028 0.000 1.451 399 D CA -0.486 53.498 54.000 -0.027 0.000 0.798 399 D CB 0.363 41.151 40.800 -0.021 0.000 1.169 399 D HN 0.639 nan 8.370 nan 0.000 0.449 400 K N -0.871 119.511 120.400 -0.029 0.000 2.669 400 K HA 0.209 4.527 4.320 -0.004 0.000 0.274 400 K C -3.460 173.124 176.600 -0.026 0.000 1.057 400 K CA -1.041 55.229 56.287 -0.027 0.000 1.001 400 K CB 0.870 33.352 32.500 -0.030 0.000 1.384 400 K HN -0.234 nan 8.250 nan 0.000 0.418 401 P HA -0.090 nan 4.420 nan 0.000 0.264 401 P C -0.565 176.724 177.300 -0.017 0.000 1.179 401 P CA 0.490 63.579 63.100 -0.019 0.000 0.763 401 P CB 1.190 32.881 31.700 -0.015 0.000 0.806 402 T N 0.829 115.374 114.554 -0.014 0.000 2.865 402 T HA 0.490 4.838 4.350 -0.004 0.000 0.294 402 T C -0.855 173.846 174.700 0.001 0.000 1.119 402 T CA -0.732 61.361 62.100 -0.012 0.000 1.007 402 T CB 1.231 70.087 68.868 -0.020 0.000 1.225 402 T HN 0.253 nan 8.240 nan 0.000 0.515 403 V N 2.302 122.218 119.914 0.004 0.000 2.370 403 V HA 0.810 4.928 4.120 -0.004 0.000 0.279 403 V C -1.088 175.022 176.094 0.028 0.000 1.029 403 V CA -0.683 61.630 62.300 0.022 0.000 0.870 403 V CB 0.640 32.473 31.823 0.016 0.000 0.984 403 V HN 0.608 nan 8.190 nan 0.000 0.451 404 L N 4.552 125.808 121.223 0.055 0.000 2.482 404 L HA 0.909 5.246 4.340 -0.004 0.000 0.263 404 L C 0.616 177.554 176.870 0.114 0.000 0.957 404 L CA 0.979 55.852 54.840 0.054 0.000 0.836 404 L CB 1.193 43.262 42.059 0.017 0.000 1.324 404 L HN 1.235 nan 8.230 nan 0.000 0.406 405 G N 3.111 111.979 108.800 0.115 0.000 2.641 405 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.254 405 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.254 405 G C 0.370 175.418 174.900 0.246 0.000 1.315 405 G CA -0.002 45.214 45.100 0.194 0.000 0.907 405 G HN 0.641 nan 8.290 nan 0.000 0.572 406 E N 0.272 120.675 120.200 0.338 0.000 2.463 406 E HA 0.167 4.514 4.350 -0.004 0.000 0.191 406 E C 0.119 176.724 176.600 0.008 0.000 1.083 406 E CA 0.628 57.091 56.400 0.104 0.000 0.872 406 E CB -0.032 29.661 29.700 -0.012 0.000 0.966 406 E HN 0.398 nan 8.360 nan 0.000 0.491 407 Y N 0.175 120.477 120.300 0.004 0.000 2.654 407 Y HA 0.625 5.173 4.550 -0.004 0.000 0.327 407 Y C 0.282 176.176 175.900 -0.010 0.000 1.122 407 Y CA -1.768 56.328 58.100 -0.006 0.000 1.227 407 Y CB 0.919 39.374 38.460 -0.009 0.000 1.370 407 Y HN -0.183 nan 8.280 nan 0.000 0.528 408 A N 0.825 123.752 122.820 0.179 0.000 2.427 408 A HA 0.703 5.020 4.320 -0.004 0.000 0.298 408 A C -1.968 175.655 177.584 0.065 0.000 1.036 408 A CA -0.606 51.479 52.037 0.081 0.000 0.701 408 A CB 0.682 19.705 19.000 0.039 0.000 1.250 408 A HN 0.537 nan 8.150 nan 0.000 0.412 409 L N 3.157 124.396 121.223 0.027 0.000 2.292 409 L HA 0.424 4.761 4.340 -0.004 0.000 0.284 409 L C -1.690 175.173 176.870 -0.012 0.000 1.065 409 L CA -1.459 53.380 54.840 -0.001 0.000 0.806 409 L CB 0.957 43.002 42.059 -0.025 0.000 1.175 409 L HN 0.458 nan 8.230 nan 0.000 0.431 410 P HA -0.180 nan 4.420 nan 0.000 0.245 410 P C -0.662 176.620 177.300 -0.030 0.000 1.203 410 P CA 0.419 63.505 63.100 -0.024 0.000 0.754 410 P CB -0.198 31.483 31.700 -0.032 0.000 0.896 411 K N -0.424 119.957 120.400 -0.031 0.000 7.156 411 K HA -0.094 4.224 4.320 -0.004 0.000 0.723 411 K C 0.654 177.231 176.600 -0.039 0.000 2.501 411 K CA 1.168 57.435 56.287 -0.032 0.000 1.807 411 K CB -2.011 30.474 32.500 -0.026 0.000 1.947 411 K HN 0.296 nan 8.250 nan 0.000 0.300 412 G N 1.865 110.640 108.800 -0.042 0.000 2.141 412 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.242 412 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.242 412 G C 0.261 175.122 174.900 -0.065 0.000 0.982 412 G CA 0.365 45.438 45.100 -0.046 0.000 0.662 412 G HN 1.093 nan 8.290 nan 0.000 0.527 413 T N 0.451 114.961 114.554 -0.072 0.000 2.910 413 T HA 0.500 4.847 4.350 -0.004 0.000 0.293 413 T C 0.663 175.298 174.700 -0.109 0.000 1.015 413 T CA -0.217 61.823 62.100 -0.101 0.000 1.094 413 T CB 2.366 71.176 68.868 -0.096 0.000 0.968 413 T HN 0.496 nan 8.240 nan 0.000 0.521 414 V N 4.160 123.981 119.914 -0.155 0.000 2.408 414 V HA 0.301 4.418 4.120 -0.004 0.000 0.267 414 V C 0.060 176.069 176.094 -0.142 0.000 1.047 414 V CA -0.455 61.757 62.300 -0.147 0.000 0.937 414 V CB 0.085 31.772 31.823 -0.227 0.000 0.999 414 V HN 0.632 nan 8.190 nan 0.000 0.472 415 L N 4.941 126.098 121.223 -0.109 0.000 2.317 415 L HA 0.602 4.940 4.340 -0.004 0.000 0.281 415 L C 0.373 177.151 176.870 -0.153 0.000 1.024 415 L CA -0.401 54.363 54.840 -0.127 0.000 0.810 415 L CB 2.211 44.221 42.059 -0.081 0.000 1.240 415 L HN 0.747 nan 8.230 nan 0.000 0.427 416 T N 1.076 115.463 114.554 -0.277 0.000 2.947 416 T HA 0.477 4.825 4.350 -0.004 0.000 0.337 416 T C -0.229 174.355 174.700 -0.195 0.000 1.139 416 T CA -0.660 61.225 62.100 -0.357 0.000 0.992 416 T CB 0.047 68.425 68.868 -0.817 0.000 1.043 416 T HN 0.332 nan 8.240 nan 0.000 0.498 417 L N 3.976 125.177 121.223 -0.037 0.000 2.515 417 L HA 0.263 4.600 4.340 -0.004 0.000 0.281 417 L C 1.143 178.098 176.870 0.140 0.000 1.131 417 L CA -0.594 54.279 54.840 0.055 0.000 0.905 417 L CB -0.190 41.917 42.059 0.080 0.000 1.246 417 L HN 0.639 nan 8.230 nan 0.000 0.463 418 N N 2.345 121.133 118.700 0.147 0.000 3.127 418 N HA -0.078 4.659 4.740 -0.004 0.000 0.317 418 N C 1.541 177.135 175.510 0.138 0.000 1.242 418 N CA 0.195 53.385 53.050 0.234 0.000 1.203 418 N CB 0.409 38.993 38.487 0.163 0.000 1.462 418 N HN 0.676 nan 8.380 nan 0.000 0.546 419 T N -0.929 113.708 114.554 0.139 0.000 2.918 419 T HA -0.230 4.117 4.350 -0.004 0.000 0.271 419 T C 1.346 176.070 174.700 0.039 0.000 1.104 419 T CA 1.505 63.653 62.100 0.080 0.000 1.114 419 T CB 0.043 68.941 68.868 0.050 0.000 0.855 419 T HN 0.565 nan 8.240 nan 0.000 0.518 420 Q N 0.075 119.889 119.800 0.022 0.000 1.858 420 Q HA -0.078 4.259 4.340 -0.004 0.000 0.224 420 Q C 2.286 178.303 176.000 0.029 0.000 0.980 420 Q CA 1.890 57.679 55.803 -0.023 0.000 0.868 420 Q CB -0.858 27.844 28.738 -0.061 0.000 0.920 420 Q HN 0.328 nan 8.270 nan 0.000 0.427 421 V N 1.480 121.419 119.914 0.041 0.000 2.396 421 V HA -0.342 3.776 4.120 -0.004 0.000 0.268 421 V C 2.186 178.333 176.094 0.089 0.000 1.129 421 V CA 2.277 64.605 62.300 0.046 0.000 1.118 421 V CB -0.603 31.204 31.823 -0.028 0.000 0.707 421 V HN 0.496 nan 8.190 nan 0.000 0.458 422 L N 0.053 121.343 121.223 0.112 0.000 2.189 422 L HA -0.119 4.218 4.340 -0.004 0.000 0.214 422 L C 2.621 179.698 176.870 0.346 0.000 1.097 422 L CA 1.590 56.555 54.840 0.208 0.000 0.764 422 L CB -1.237 40.951 42.059 0.215 0.000 0.900 422 L HN 0.549 nan 8.230 nan 0.000 0.436 423 G N -0.430 108.498 108.800 0.214 0.000 2.470 423 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.220 423 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.220 423 G C 1.576 176.494 174.900 0.030 0.000 1.121 423 G CA 0.939 46.071 45.100 0.052 0.000 0.766 423 G HN 0.533 nan 8.290 nan 0.000 0.553 424 S N -0.651 115.148 115.700 0.165 0.000 2.557 424 S HA 0.265 4.732 4.470 -0.004 0.000 0.223 424 S C 1.133 175.889 174.600 0.260 0.000 0.969 424 S CA 0.392 58.702 58.200 0.183 0.000 0.927 424 S CB 0.200 63.469 63.200 0.115 0.000 0.806 424 S HN 0.115 nan 8.310 nan 0.000 0.489 425 S N 2.591 118.496 115.700 0.342 0.000 2.870 425 S HA 0.012 4.479 4.470 -0.004 0.000 0.334 425 S C 0.241 174.951 174.600 0.182 0.000 1.115 425 S CA -0.221 58.117 58.200 0.231 0.000 1.570 425 S CB -0.762 62.553 63.200 0.192 0.000 1.405 425 S HN 0.484 nan 8.310 nan 0.000 0.605 426 E N 3.256 123.544 120.200 0.146 0.000 1.800 426 E HA 0.131 4.479 4.350 -0.004 0.000 0.262 426 E C 0.341 176.973 176.600 0.053 0.000 1.219 426 E CA 0.453 56.918 56.400 0.109 0.000 1.051 426 E CB -0.166 29.592 29.700 0.097 0.000 1.074 426 E HN 0.788 nan 8.360 nan 0.000 0.433 427 D N 1.648 122.053 120.400 0.009 0.000 3.060 427 D HA -0.021 4.617 4.640 -0.004 0.000 0.590 427 D C 0.419 176.651 176.300 -0.113 0.000 0.629 427 D CA 0.024 54.006 54.000 -0.030 0.000 1.082 427 D CB -0.584 40.212 40.800 -0.007 0.000 1.508 427 D HN 0.270 nan 8.370 nan 0.000 0.290 428 N N -0.782 117.792 118.700 -0.210 0.000 2.266 428 N HA 0.253 4.990 4.740 -0.004 0.000 0.217 428 N C -0.896 174.166 175.510 -0.746 0.000 1.211 428 N CA 0.370 53.112 53.050 -0.513 0.000 0.881 428 N CB 0.964 39.039 38.487 -0.686 0.000 1.153 428 N HN 0.065 nan 8.380 nan 0.000 0.489 429 F N 1.358 121.282 119.950 -0.044 0.000 2.553 429 F HA 0.323 4.847 4.527 -0.004 0.000 0.335 429 F C -0.014 175.767 175.800 -0.031 0.000 1.148 429 F CA -1.020 56.940 58.000 -0.067 0.000 0.963 429 F CB 1.947 40.929 39.000 -0.029 0.000 1.217 429 F HN -0.269 nan 8.300 nan 0.000 0.441 430 E N 3.431 123.698 120.200 0.111 0.000 2.229 430 E HA 0.199 4.547 4.350 -0.004 0.000 0.283 430 E C -0.561 176.083 176.600 0.073 0.000 1.030 430 E CA 0.043 56.485 56.400 0.070 0.000 0.836 430 E CB 0.358 30.069 29.700 0.019 0.000 1.068 430 E HN 0.500 nan 8.360 nan 0.000 0.401 431 D N 3.090 123.546 120.400 0.093 0.000 2.848 431 D HA -0.166 4.471 4.640 -0.004 0.000 0.245 431 D C 0.484 176.811 176.300 0.046 0.000 1.122 431 D CA 1.027 55.054 54.000 0.045 0.000 0.769 431 D CB -1.509 39.249 40.800 -0.069 0.000 1.025 431 D HN 0.496 nan 8.370 nan 0.000 0.423 432 S N 0.172 115.978 115.700 0.177 0.000 2.383 432 S HA -0.258 4.210 4.470 -0.004 0.000 0.229 432 S C 1.368 176.037 174.600 0.115 0.000 1.030 432 S CA 1.362 59.641 58.200 0.132 0.000 1.002 432 S CB -0.463 62.838 63.200 0.168 0.000 0.829 432 S HN 0.671 nan 8.310 nan 0.000 0.467 433 H N 1.494 120.589 119.070 0.042 0.000 3.001 433 H HA 0.530 5.083 4.556 -0.004 0.000 0.248 433 H C -0.503 174.864 175.328 0.065 0.000 1.663 433 H CA -0.239 55.838 56.048 0.047 0.000 1.258 433 H CB -0.607 29.182 29.762 0.045 0.000 1.547 433 H HN 0.163 nan 8.280 nan 0.000 0.557 434 K N 1.323 121.677 120.400 -0.078 0.000 2.550 434 K HA 0.160 4.477 4.320 -0.004 0.000 0.252 434 K C -1.431 175.221 176.600 0.087 0.000 0.943 434 K CA -0.852 55.401 56.287 -0.057 0.000 0.806 434 K CB 1.940 34.344 32.500 -0.160 0.000 1.289 434 K HN 0.256 nan 8.250 nan 0.000 0.435 435 F N 3.970 123.909 119.950 -0.019 0.000 2.439 435 F HA 0.203 4.727 4.527 -0.004 0.000 0.356 435 F C 0.302 176.118 175.800 0.028 0.000 1.161 435 F CA -0.112 57.896 58.000 0.014 0.000 1.151 435 F CB 0.325 39.338 39.000 0.021 0.000 1.222 435 F HN 0.163 nan 8.300 nan 0.000 0.558 436 R N 7.035 127.370 120.500 -0.276 0.000 2.564 436 R HA 0.178 4.515 4.340 -0.004 0.000 0.282 436 R C -2.213 173.911 176.300 -0.293 0.000 1.573 436 R CA -1.455 54.502 56.100 -0.239 0.000 1.588 436 R CB 0.765 30.999 30.300 -0.109 0.000 1.154 436 R HN 0.418 nan 8.270 nan 0.000 0.606 437 P HA -0.195 nan 4.420 nan 0.000 0.223 437 P C 0.360 177.588 177.300 -0.120 0.000 1.140 437 P CA 1.295 64.114 63.100 -0.469 0.000 0.783 437 P CB 0.460 31.540 31.700 -1.032 0.000 0.759 438 E N -0.253 119.929 120.200 -0.030 0.000 2.028 438 E HA -0.157 4.191 4.350 -0.004 0.000 0.190 438 E C 1.995 178.579 176.600 -0.026 0.000 0.984 438 E CA 0.889 57.320 56.400 0.052 0.000 0.800 438 E CB -0.888 28.851 29.700 0.066 0.000 0.758 438 E HN 0.359 nan 8.360 nan 0.000 0.448 439 R N 0.357 120.758 120.500 -0.164 0.000 2.228 439 R HA -0.204 4.134 4.340 -0.004 0.000 0.259 439 R C 0.947 177.009 176.300 -0.396 0.000 1.183 439 R CA 1.756 57.658 56.100 -0.330 0.000 1.002 439 R CB -0.956 29.049 30.300 -0.491 0.000 0.879 439 R HN 0.282 nan 8.270 nan 0.000 0.467 440 W N 0.441 121.711 121.300 -0.051 0.000 3.388 440 W HA 0.372 5.029 4.660 -0.004 0.000 0.324 440 W C 1.225 177.722 176.519 -0.037 0.000 1.250 440 W CA -0.421 56.892 57.345 -0.052 0.000 1.809 440 W CB 0.246 29.649 29.460 -0.096 0.000 1.083 440 W HN 0.006 nan 8.180 nan 0.000 0.685 441 L N -0.766 120.525 121.223 0.113 0.000 2.775 441 L HA 0.095 4.432 4.340 -0.004 0.000 0.175 441 L C 0.825 177.723 176.870 0.046 0.000 1.110 441 L CA -0.235 54.661 54.840 0.093 0.000 0.862 441 L CB -0.666 41.462 42.059 0.114 0.000 1.381 441 L HN -0.240 nan 8.230 nan 0.000 0.499 442 Q N 2.011 121.825 119.800 0.023 0.000 2.436 442 Q HA -0.109 4.228 4.340 -0.004 0.000 0.292 442 Q C -0.056 175.940 176.000 -0.006 0.000 1.229 442 Q CA 0.427 56.232 55.803 0.005 0.000 1.008 442 Q CB -0.283 28.449 28.738 -0.010 0.000 1.220 442 Q HN -0.030 nan 8.270 nan 0.000 0.432 443 K N 2.622 123.024 120.400 0.004 0.000 2.978 443 K HA -0.054 4.264 4.320 -0.004 0.000 0.261 443 K C -0.458 176.137 176.600 -0.009 0.000 1.181 443 K CA 0.343 56.630 56.287 0.000 0.000 1.164 443 K CB -0.179 32.326 32.500 0.008 0.000 1.331 443 K HN 0.720 nan 8.250 nan 0.000 0.266 444 E N -0.653 119.535 120.200 -0.020 0.000 2.603 444 E HA 0.009 4.356 4.350 -0.004 0.000 0.218 444 E C -0.275 176.302 176.600 -0.037 0.000 0.878 444 E CA -0.175 56.211 56.400 -0.023 0.000 1.348 444 E CB 0.227 29.915 29.700 -0.021 0.000 1.318 444 E HN 0.267 nan 8.360 nan 0.000 0.673 445 K N 1.139 121.509 120.400 -0.050 0.000 2.213 445 K HA 0.140 4.457 4.320 -0.004 0.000 0.243 445 K C 0.345 176.896 176.600 -0.082 0.000 1.085 445 K CA 0.205 56.443 56.287 -0.082 0.000 0.818 445 K CB 0.544 32.975 32.500 -0.114 0.000 1.106 445 K HN -0.166 nan 8.250 nan 0.000 0.520 446 K N -0.911 119.417 120.400 -0.120 0.000 3.271 446 K HA 0.495 4.813 4.320 -0.004 0.000 0.309 446 K C -0.623 175.893 176.600 -0.140 0.000 0.985 446 K CA -0.639 55.580 56.287 -0.114 0.000 1.306 446 K CB 0.221 32.646 32.500 -0.124 0.000 3.443 446 K HN 0.479 nan 8.250 nan 0.000 1.110 447 I N 3.469 123.920 120.570 -0.198 0.000 7.754 447 I HA -0.219 3.949 4.170 -0.004 0.000 0.126 447 I C -1.036 175.033 176.117 -0.078 0.000 1.845 447 I CA -0.257 60.913 61.300 -0.216 0.000 2.038 447 I CB -0.934 36.926 38.000 -0.232 0.000 3.707 447 I HN 0.668 nan 8.210 nan 0.000 0.169 448 N N 7.311 125.980 118.700 -0.051 0.000 2.458 448 N HA 0.288 5.025 4.740 -0.004 0.000 0.270 448 N C -1.994 173.517 175.510 0.002 0.000 1.102 448 N CA -1.867 51.186 53.050 0.005 0.000 0.967 448 N CB 1.257 39.792 38.487 0.081 0.000 1.078 448 N HN 0.194 nan 8.380 nan 0.000 0.471 449 P HA -0.170 nan 4.420 nan 0.000 0.221 449 P C 0.046 177.228 177.300 -0.196 0.000 1.151 449 P CA 1.293 64.283 63.100 -0.183 0.000 0.843 449 P CB -0.080 31.378 31.700 -0.405 0.000 0.778 450 F N -1.836 118.150 119.950 0.060 0.000 2.811 450 F HA 0.297 4.821 4.527 -0.004 0.000 0.292 450 F C 1.627 177.489 175.800 0.102 0.000 1.240 450 F CA 0.067 58.105 58.000 0.063 0.000 1.422 450 F CB -0.898 38.129 39.000 0.044 0.000 1.045 450 F HN -0.046 nan 8.300 nan 0.000 0.512 451 A N -1.524 121.458 122.820 0.269 0.000 2.263 451 A HA 0.140 4.457 4.320 -0.004 0.000 0.200 451 A C -0.125 177.736 177.584 0.461 0.000 1.428 451 A CA 0.016 52.234 52.037 0.302 0.000 1.050 451 A CB -0.043 19.050 19.000 0.156 0.000 1.226 451 A HN 0.316 nan 8.150 nan 0.000 0.501 452 H N -0.302 118.970 119.070 0.337 0.000 2.762 452 H HA 0.679 5.233 4.556 -0.004 0.000 0.310 452 H C -1.532 173.907 175.328 0.185 0.000 1.004 452 H CA -0.687 55.556 56.048 0.326 0.000 1.267 452 H CB 0.588 30.626 29.762 0.459 0.000 1.437 452 H HN 0.058 nan 8.280 nan 0.000 0.498 453 L N 7.570 128.695 121.223 -0.165 0.000 2.511 453 L HA 0.313 4.651 4.340 -0.004 0.000 0.252 453 L C -2.103 174.674 176.870 -0.154 0.000 1.542 453 L CA -0.923 53.858 54.840 -0.098 0.000 0.822 453 L CB 1.804 43.896 42.059 0.056 0.000 1.050 453 L HN 0.547 nan 8.230 nan 0.000 0.516 454 P HA 0.017 nan 4.420 nan 0.000 0.225 454 P C 0.841 177.903 177.300 -0.397 0.000 1.156 454 P CA 1.110 63.988 63.100 -0.369 0.000 0.787 454 P CB 0.112 31.528 31.700 -0.473 0.000 0.802 455 F N -1.062 118.825 119.950 -0.105 0.000 2.664 455 F HA 0.428 4.952 4.527 -0.004 0.000 0.303 455 F C 1.310 177.110 175.800 0.000 0.000 1.092 455 F CA 0.206 58.180 58.000 -0.043 0.000 1.305 455 F CB -0.163 38.814 39.000 -0.038 0.000 1.054 455 F HN -0.134 nan 8.300 nan 0.000 0.565 456 G N 1.420 110.295 108.800 0.124 0.000 2.728 456 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.686 456 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.686 456 G C -0.601 174.391 174.900 0.152 0.000 1.337 456 G CA -0.694 44.483 45.100 0.127 0.000 0.861 456 G HN 0.093 nan 8.290 nan 0.000 0.597 457 I N 1.822 122.491 120.570 0.166 0.000 3.488 457 I HA 0.773 4.940 4.170 -0.004 0.000 0.259 457 I C 1.705 177.967 176.117 0.242 0.000 1.247 457 I CA 1.254 62.679 61.300 0.208 0.000 0.812 457 I CB 0.617 38.781 38.000 0.274 0.000 1.672 457 I HN 2.783 nan 8.210 nan 0.000 0.819 458 G N 1.888 110.906 108.800 0.363 0.000 2.806 458 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.236 458 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.236 458 G C 0.209 175.307 174.900 0.330 0.000 1.387 458 G CA 0.439 45.777 45.100 0.397 0.000 0.884 458 G HN 1.108 nan 8.290 nan 0.000 0.560 459 K N -0.466 120.117 120.400 0.305 0.000 2.404 459 K HA 0.271 4.588 4.320 -0.004 0.000 0.194 459 K C 1.651 178.489 176.600 0.398 0.000 1.023 459 K CA 0.576 57.056 56.287 0.322 0.000 1.094 459 K CB 0.410 33.106 32.500 0.327 0.000 0.841 459 K HN 0.377 nan 8.250 nan 0.000 0.523 460 R N 1.768 122.452 120.500 0.306 0.000 2.609 460 R HA 0.216 4.553 4.340 -0.004 0.000 0.326 460 R C 0.159 176.612 176.300 0.255 0.000 1.090 460 R CA -0.314 55.980 56.100 0.323 0.000 1.072 460 R CB 0.138 30.437 30.300 -0.002 0.000 1.330 460 R HN 0.360 nan 8.270 nan 0.000 0.572 461 M N -1.652 118.094 119.600 0.243 0.000 2.055 461 M HA 0.176 4.653 4.480 -0.004 0.000 0.279 461 M C 0.459 176.883 176.300 0.208 0.000 1.236 461 M CA -0.331 55.092 55.300 0.205 0.000 1.074 461 M CB 0.328 33.040 32.600 0.188 0.000 1.394 461 M HN -0.111 nan 8.290 nan 0.000 0.492 462 C N 1.616 121.045 119.300 0.214 0.000 2.523 462 C HA 0.025 4.483 4.460 -0.004 0.000 0.406 462 C C 1.680 176.759 174.990 0.148 0.000 1.449 462 C CA 0.003 59.153 59.018 0.221 0.000 1.588 462 C CB -1.424 26.553 27.740 0.395 0.000 2.514 462 C HN 0.929 nan 8.230 nan 0.000 0.606 463 I N 4.693 125.335 120.570 0.121 0.000 3.419 463 I HA 0.154 4.322 4.170 -0.004 0.000 0.286 463 I C 1.874 177.997 176.117 0.011 0.000 1.268 463 I CA 1.294 62.633 61.300 0.065 0.000 1.414 463 I CB -0.149 37.890 38.000 0.065 0.000 1.074 463 I HN 0.920 nan 8.210 nan 0.000 0.457 464 G N 0.196 109.014 108.800 0.031 0.000 2.459 464 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.213 464 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.213 464 G C 1.530 176.400 174.900 -0.049 0.000 1.155 464 G CA 0.294 45.390 45.100 -0.007 0.000 0.811 464 G HN 0.262 nan 8.290 nan 0.000 0.534 465 R N -0.047 120.411 120.500 -0.071 0.000 2.398 465 R HA -0.324 4.014 4.340 -0.004 0.000 0.233 465 R C 2.613 178.676 176.300 -0.394 0.000 1.022 465 R CA 2.264 58.048 56.100 -0.527 0.000 0.855 465 R CB -0.309 29.497 30.300 -0.824 0.000 0.962 465 R HN 0.233 nan 8.270 nan 0.000 0.416 466 R N -0.006 120.346 120.500 -0.246 0.000 2.187 466 R HA -0.170 4.168 4.340 -0.004 0.000 0.215 466 R C 2.242 178.469 176.300 -0.123 0.000 1.106 466 R CA 1.535 57.533 56.100 -0.169 0.000 0.869 466 R CB -1.362 28.865 30.300 -0.121 0.000 0.789 466 R HN 0.381 nan 8.270 nan 0.000 0.447 467 L N 1.315 122.477 121.223 -0.101 0.000 2.302 467 L HA -0.220 4.118 4.340 -0.004 0.000 0.218 467 L C 1.984 178.814 176.870 -0.068 0.000 1.100 467 L CA 2.003 56.792 54.840 -0.084 0.000 0.774 467 L CB -0.746 41.248 42.059 -0.109 0.000 0.896 467 L HN 0.336 nan 8.230 nan 0.000 0.439 468 A N -0.854 121.932 122.820 -0.057 0.000 1.832 468 A HA -0.163 4.154 4.320 -0.004 0.000 0.214 468 A C 2.219 179.785 177.584 -0.032 0.000 1.204 468 A CA 1.276 53.310 52.037 -0.005 0.000 0.606 468 A CB -0.698 18.381 19.000 0.130 0.000 0.849 468 A HN 0.515 nan 8.150 nan 0.000 0.445 469 E N -0.725 119.417 120.200 -0.096 0.000 2.171 469 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 469 E C 1.872 178.277 176.600 -0.325 0.000 0.997 469 E CA 1.161 57.391 56.400 -0.283 0.000 0.810 469 E CB -0.223 29.304 29.700 -0.288 0.000 0.738 469 E HN 0.469 nan 8.360 nan 0.000 0.467 470 L N 1.305 122.474 121.223 -0.089 0.000 1.955 470 L HA -0.274 4.064 4.340 -0.004 0.000 0.213 470 L C 2.086 179.001 176.870 0.075 0.000 1.072 470 L CA 1.905 56.768 54.840 0.038 0.000 0.755 470 L CB -0.576 41.504 42.059 0.035 0.000 0.888 470 L HN 0.107 nan 8.230 nan 0.000 0.432 471 Q N -0.644 119.197 119.800 0.068 0.000 2.152 471 Q HA -0.211 4.126 4.340 -0.004 0.000 0.206 471 Q C 2.161 178.305 176.000 0.240 0.000 0.985 471 Q CA 1.739 57.652 55.803 0.183 0.000 0.863 471 Q CB -0.351 28.465 28.738 0.129 0.000 0.904 471 Q HN 0.544 nan 8.270 nan 0.000 0.422 472 L N -0.751 120.532 121.223 0.100 0.000 2.599 472 L HA -0.062 4.276 4.340 -0.004 0.000 0.230 472 L C 1.543 178.462 176.870 0.081 0.000 1.141 472 L CA 0.486 55.372 54.840 0.076 0.000 0.877 472 L CB -0.164 41.892 42.059 -0.004 0.000 1.009 472 L HN 0.302 nan 8.230 nan 0.000 0.447 473 H N -1.610 117.530 119.070 0.115 0.000 2.422 473 H HA 0.077 4.630 4.556 -0.004 0.000 0.303 473 H C 2.082 177.482 175.328 0.119 0.000 1.033 473 H CA -0.051 56.056 56.048 0.097 0.000 1.335 473 H CB 0.634 30.443 29.762 0.078 0.000 1.458 473 H HN 0.071 nan 8.280 nan 0.000 0.556 474 L N 1.027 122.414 121.223 0.274 0.000 1.910 474 L HA -0.056 4.282 4.340 -0.004 0.000 0.221 474 L C 1.154 178.173 176.870 0.249 0.000 1.084 474 L CA 0.565 55.573 54.840 0.280 0.000 0.779 474 L CB -0.729 41.490 42.059 0.267 0.000 0.888 474 L HN 0.208 nan 8.230 nan 0.000 0.432 475 A N -0.352 122.507 122.820 0.065 0.000 2.561 475 A HA 0.183 4.500 4.320 -0.004 0.000 0.251 475 A C 0.763 178.335 177.584 -0.020 0.000 1.062 475 A CA 0.698 52.639 52.037 -0.159 0.000 0.761 475 A CB -0.135 18.461 19.000 -0.674 0.000 0.986 475 A HN 0.620 nan 8.150 nan 0.000 0.510 476 L N 0.716 121.964 121.223 0.041 0.000 1.478 476 L HA -0.172 4.166 4.340 -0.004 0.000 0.500 476 L C 1.397 178.337 176.870 0.118 0.000 0.764 476 L CA 0.682 55.563 54.840 0.068 0.000 2.499 476 L CB -1.438 40.687 42.059 0.109 0.000 1.102 476 L HN 0.745 nan 8.230 nan 0.000 0.570 477 C N -0.529 118.883 119.300 0.187 0.000 2.664 477 C HA 0.024 4.481 4.460 -0.004 0.000 0.285 477 C C 1.984 177.078 174.990 0.174 0.000 1.386 477 C CA 0.969 60.081 59.018 0.157 0.000 1.753 477 C CB -0.905 26.936 27.740 0.168 0.000 2.115 477 C HN 0.725 nan 8.230 nan 0.000 0.577 478 W N 1.410 122.696 121.300 -0.023 0.000 2.364 478 W HA -0.045 4.612 4.660 -0.004 0.000 0.281 478 W C 2.109 178.609 176.519 -0.031 0.000 1.219 478 W CA 0.822 58.149 57.345 -0.029 0.000 1.220 478 W CB -0.887 28.555 29.460 -0.031 0.000 1.127 478 W HN 0.308 nan 8.180 nan 0.000 0.556 479 I N -0.490 120.190 120.570 0.184 0.000 2.162 479 I HA -0.250 3.918 4.170 -0.004 0.000 0.238 479 I C 2.326 178.483 176.117 0.067 0.000 1.076 479 I CA 1.301 62.631 61.300 0.050 0.000 1.353 479 I CB -0.661 37.273 38.000 -0.109 0.000 1.063 479 I HN -0.164 nan 8.210 nan 0.000 0.408 480 I N 0.477 121.079 120.570 0.054 0.000 2.700 480 I HA -0.301 3.867 4.170 -0.004 0.000 0.261 480 I C 2.289 178.429 176.117 0.039 0.000 1.219 480 I CA 1.021 62.353 61.300 0.054 0.000 1.463 480 I CB 0.016 38.054 38.000 0.064 0.000 1.092 480 I HN 0.339 nan 8.210 nan 0.000 0.452 481 Q N 1.355 121.174 119.800 0.032 0.000 1.864 481 Q HA -0.254 4.083 4.340 -0.004 0.000 0.219 481 Q C 2.162 178.131 176.000 -0.051 0.000 0.975 481 Q CA 1.871 57.661 55.803 -0.022 0.000 0.862 481 Q CB -0.313 28.394 28.738 -0.053 0.000 0.913 481 Q HN 0.274 nan 8.270 nan 0.000 0.431 482 K N -1.400 118.957 120.400 -0.072 0.000 2.520 482 K HA -0.102 4.215 4.320 -0.004 0.000 0.197 482 K C -0.760 175.542 176.600 -0.497 0.000 1.043 482 K CA 0.591 56.722 56.287 -0.261 0.000 0.944 482 K CB 0.125 32.467 32.500 -0.265 0.000 0.770 482 K HN 0.208 nan 8.250 nan 0.000 0.480 483 Y N -1.335 118.925 120.300 -0.066 0.000 2.625 483 Y HA 0.265 4.813 4.550 -0.004 0.000 0.338 483 Y C -0.955 174.926 175.900 -0.032 0.000 1.123 483 Y CA -1.540 56.522 58.100 -0.063 0.000 1.046 483 Y CB 1.561 39.930 38.460 -0.151 0.000 1.299 483 Y HN -0.142 nan 8.280 nan 0.000 0.464 484 D N 0.531 121.058 120.400 0.211 0.000 2.198 484 D HA 0.578 5.215 4.640 -0.004 0.000 0.247 484 D C -1.492 174.924 176.300 0.193 0.000 1.010 484 D CA -0.226 53.860 54.000 0.143 0.000 0.880 484 D CB 1.197 42.062 40.800 0.109 0.000 1.209 484 D HN 0.291 nan 8.370 nan 0.000 0.451 485 I N 3.457 124.123 120.570 0.159 0.000 2.359 485 I HA 0.300 4.468 4.170 -0.004 0.000 0.284 485 I C -0.588 175.605 176.117 0.127 0.000 1.018 485 I CA -0.790 60.637 61.300 0.212 0.000 1.173 485 I CB 1.397 39.516 38.000 0.198 0.000 1.326 485 I HN 0.144 nan 8.210 nan 0.000 0.462 486 V N 6.113 126.092 119.914 0.109 0.000 2.715 486 V HA 0.871 4.989 4.120 -0.004 0.000 0.310 486 V C 0.116 176.215 176.094 0.008 0.000 1.054 486 V CA -0.659 61.669 62.300 0.047 0.000 0.928 486 V CB 1.896 33.746 31.823 0.045 0.000 1.007 486 V HN 0.789 nan 8.190 nan 0.000 0.437 487 A N 3.637 126.449 122.820 -0.013 0.000 2.488 487 A HA 0.419 4.737 4.320 -0.004 0.000 0.249 487 A C 1.328 178.900 177.584 -0.020 0.000 1.083 487 A CA 0.508 52.529 52.037 -0.027 0.000 0.768 487 A CB 0.411 19.389 19.000 -0.037 0.000 1.017 487 A HN 1.482 nan 8.150 nan 0.000 0.496 488 T N -0.504 114.032 114.554 -0.029 0.000 2.985 488 T HA 0.139 4.487 4.350 -0.004 0.000 0.266 488 T C 0.353 175.044 174.700 -0.016 0.000 1.076 488 T CA 1.226 63.308 62.100 -0.031 0.000 1.135 488 T CB -0.594 68.243 68.868 -0.052 0.000 0.890 488 T HN 0.890 nan 8.240 nan 0.000 0.480 489 D N -0.931 119.466 120.400 -0.005 0.000 2.759 489 D HA 0.305 4.942 4.640 -0.004 0.000 0.321 489 D C -0.939 175.370 176.300 0.015 0.000 1.267 489 D CA -1.055 52.947 54.000 0.004 0.000 0.933 489 D CB 0.329 41.131 40.800 0.003 0.000 1.431 489 D HN 0.052 nan 8.370 nan 0.000 0.504 490 N N -0.829 117.882 118.700 0.019 0.000 2.416 490 N HA 0.123 4.861 4.740 -0.004 0.000 0.267 490 N C -1.003 174.530 175.510 0.037 0.000 1.294 490 N CA -0.392 52.674 53.050 0.026 0.000 0.891 490 N CB 0.747 39.245 38.487 0.019 0.000 1.238 490 N HN 0.249 nan 8.380 nan 0.000 0.508 491 E N 1.370 121.594 120.200 0.040 0.000 2.204 491 E HA 0.342 4.689 4.350 -0.004 0.000 0.276 491 E C -2.317 174.316 176.600 0.056 0.000 0.974 491 E CA -2.108 54.315 56.400 0.039 0.000 0.815 491 E CB 0.760 30.473 29.700 0.023 0.000 1.119 491 E HN -0.020 nan 8.360 nan 0.000 0.393 492 P HA -0.131 nan 4.420 nan 0.000 0.265 492 P C -0.826 176.506 177.300 0.053 0.000 1.151 492 P CA 0.562 63.699 63.100 0.061 0.000 0.755 492 P CB 0.365 32.090 31.700 0.043 0.000 0.756 493 V N 4.177 124.131 119.914 0.066 0.000 2.498 493 V HA 0.121 4.239 4.120 -0.004 0.000 0.283 493 V C 0.119 176.238 176.094 0.041 0.000 1.015 493 V CA -0.504 61.807 62.300 0.018 0.000 0.867 493 V CB 1.343 33.134 31.823 -0.053 0.000 1.025 493 V HN 0.469 nan 8.190 nan 0.000 0.441 494 E N 4.415 124.640 120.200 0.041 0.000 2.331 494 E HA 0.419 4.766 4.350 -0.004 0.000 0.272 494 E C -0.405 176.249 176.600 0.090 0.000 1.036 494 E CA -0.373 56.064 56.400 0.062 0.000 0.864 494 E CB 1.684 31.416 29.700 0.053 0.000 1.035 494 E HN 0.533 nan 8.360 nan 0.000 0.408 495 M N 3.085 122.726 119.600 0.069 0.000 2.185 495 M HA 0.259 4.736 4.480 -0.004 0.000 0.357 495 M C -0.344 176.009 176.300 0.088 0.000 1.260 495 M CA -0.039 55.271 55.300 0.017 0.000 1.124 495 M CB 0.481 32.902 32.600 -0.298 0.000 1.600 495 M HN 0.176 nan 8.290 nan 0.000 0.467 496 L N 3.027 124.313 121.223 0.106 0.000 2.343 496 L HA 0.390 4.727 4.340 -0.004 0.000 0.278 496 L C -0.291 176.699 176.870 0.200 0.000 0.996 496 L CA -0.673 54.276 54.840 0.182 0.000 0.831 496 L CB 1.317 43.435 42.059 0.099 0.000 1.232 496 L HN 0.691 nan 8.230 nan 0.000 0.413 497 H N 5.195 124.391 119.070 0.211 0.000 2.899 497 H HA 0.338 4.892 4.556 -0.004 0.000 0.303 497 H C -0.364 175.004 175.328 0.067 0.000 1.042 497 H CA -0.225 55.898 56.048 0.125 0.000 1.479 497 H CB 0.645 30.542 29.762 0.226 0.000 1.493 497 H HN 0.498 nan 8.280 nan 0.000 0.534 498 L N 5.374 126.829 121.223 0.386 0.000 2.685 498 L HA 0.218 4.556 4.340 -0.004 0.000 0.297 498 L C 1.008 178.016 176.870 0.230 0.000 1.367 498 L CA 0.300 55.252 54.840 0.186 0.000 0.703 498 L CB 0.717 42.828 42.059 0.087 0.000 1.039 498 L HN 1.075 nan 8.230 nan 0.000 0.529 499 G N 1.538 110.575 108.800 0.395 0.000 2.956 499 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.210 499 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.210 499 G C 0.110 175.173 174.900 0.271 0.000 1.316 499 G CA 0.159 45.451 45.100 0.321 0.000 0.819 499 G HN 0.363 nan 8.290 nan 0.000 0.544 500 I N -0.802 119.839 120.570 0.117 0.000 2.686 500 I HA 0.671 4.839 4.170 -0.004 0.000 0.295 500 I C 0.245 176.300 176.117 -0.104 0.000 1.114 500 I CA -1.447 59.799 61.300 -0.090 0.000 1.038 500 I CB 1.881 39.884 38.000 0.005 0.000 1.238 500 I HN 0.133 nan 8.210 nan 0.000 0.420 501 L N 5.552 126.599 121.223 -0.293 0.000 2.615 501 L HA 0.169 4.507 4.340 -0.004 0.000 0.271 501 L C 0.150 177.087 176.870 0.111 0.000 1.183 501 L CA 0.044 54.750 54.840 -0.224 0.000 0.933 501 L CB 0.163 41.909 42.059 -0.521 0.000 1.199 501 L HN 0.519 nan 8.230 nan 0.000 0.487 502 V N 2.242 122.258 119.914 0.170 0.000 2.960 502 V HA 0.706 4.824 4.120 -0.004 0.000 0.315 502 V C -2.612 173.613 176.094 0.220 0.000 1.087 502 V CA -2.659 59.756 62.300 0.192 0.000 0.982 502 V CB 1.749 33.497 31.823 -0.125 0.000 1.039 502 V HN 0.439 nan 8.190 nan 0.000 0.437 503 P HA 0.321 nan 4.420 nan 0.000 0.282 503 P C 0.883 178.139 177.300 -0.072 0.000 1.249 503 P CA -0.154 62.941 63.100 -0.010 0.000 0.806 503 P CB 1.375 32.863 31.700 -0.354 0.000 0.984 504 S N 2.850 118.536 115.700 -0.024 0.000 2.374 504 S HA -0.198 4.270 4.470 -0.004 0.000 0.227 504 S C 0.882 175.440 174.600 -0.069 0.000 1.037 504 S CA 0.904 59.083 58.200 -0.033 0.000 1.024 504 S CB -0.657 62.537 63.200 -0.009 0.000 0.861 504 S HN 0.626 nan 8.310 nan 0.000 0.456 505 R N 0.506 120.950 120.500 -0.094 0.000 2.987 505 R HA 0.629 4.967 4.340 -0.004 0.000 0.248 505 R C -1.099 175.120 176.300 -0.134 0.000 1.264 505 R CA -0.972 55.069 56.100 -0.099 0.000 1.026 505 R CB 0.374 30.632 30.300 -0.070 0.000 1.286 505 R HN 0.049 nan 8.270 nan 0.000 0.483 506 E N 0.724 120.857 120.200 -0.112 0.000 2.415 506 E HA 0.053 4.401 4.350 -0.004 0.000 0.263 506 E C -0.814 175.707 176.600 -0.132 0.000 0.995 506 E CA -0.320 56.009 56.400 -0.118 0.000 0.915 506 E CB 0.449 30.095 29.700 -0.090 0.000 0.951 506 E HN 0.388 nan 8.360 nan 0.000 0.449 507 L N 7.873 128.997 121.223 -0.164 0.000 2.477 507 L HA 0.163 4.500 4.340 -0.004 0.000 0.272 507 L C -1.840 174.971 176.870 -0.099 0.000 1.157 507 L CA -1.093 53.649 54.840 -0.163 0.000 0.889 507 L CB 0.555 42.493 42.059 -0.201 0.000 1.158 507 L HN 0.566 nan 8.230 nan 0.000 0.473 508 P HA 0.146 nan 4.420 nan 0.000 0.225 508 P C -0.845 176.438 177.300 -0.029 0.000 1.813 508 P CA -0.006 63.078 63.100 -0.026 0.000 1.013 508 P CB -0.620 31.091 31.700 0.018 0.000 1.961 509 I N -1.607 118.897 120.570 -0.109 0.000 2.582 509 I HA 0.863 5.031 4.170 -0.004 0.000 0.292 509 I C -1.239 174.696 176.117 -0.304 0.000 1.066 509 I CA -1.485 59.730 61.300 -0.141 0.000 1.053 509 I CB 2.708 40.649 38.000 -0.098 0.000 1.241 509 I HN -0.051 nan 8.210 nan 0.000 0.421 510 A N 5.450 128.155 122.820 -0.193 0.000 2.337 510 A HA 0.813 5.131 4.320 -0.004 0.000 0.329 510 A C -1.266 176.310 177.584 -0.013 0.000 1.146 510 A CA -0.394 51.525 52.037 -0.197 0.000 0.800 510 A CB 0.846 19.806 19.000 -0.067 0.000 1.220 510 A HN 0.600 nan 8.150 nan 0.000 0.472 511 F N 1.630 121.540 119.950 -0.066 0.000 2.300 511 F HA 0.432 4.957 4.527 -0.004 0.000 0.364 511 F C 0.665 176.527 175.800 0.103 0.000 1.090 511 F CA -0.785 57.162 58.000 -0.088 0.000 1.200 511 F CB 0.622 39.367 39.000 -0.424 0.000 1.493 511 F HN 0.511 nan 8.300 nan 0.000 0.518 512 R N 3.268 123.967 120.500 0.332 0.000 2.297 512 R HA 0.448 4.785 4.340 -0.004 0.000 0.308 512 R C -2.319 174.143 176.300 0.270 0.000 1.029 512 R CA -1.505 54.746 56.100 0.253 0.000 0.929 512 R CB 0.862 31.245 30.300 0.138 0.000 1.046 512 R HN 0.208 nan 8.270 nan 0.000 0.461 513 P HA 0.126 nan 4.420 nan 0.000 0.275 513 P C -0.551 176.715 177.300 -0.056 0.000 1.270 513 P CA -0.303 62.755 63.100 -0.071 0.000 0.791 513 P CB 0.714 32.349 31.700 -0.109 0.000 1.089 514 R N 0.000 120.429 120.500 -0.118 0.000 2.786 514 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 514 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 514 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 514 R HN 0.000 nan 8.270 nan 0.000 0.535