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 1xpo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.197 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 N N 1.406 120.229 118.700 0.206 0.000 2.441 2 N HA 0.106 4.847 4.740 0.002 0.000 0.251 2 N C 0.350 175.900 175.510 0.068 0.000 1.242 2 N CA -0.299 52.897 53.050 0.243 0.000 0.898 2 N CB 1.421 40.101 38.487 0.323 0.000 1.100 2 N HN 0.804 nan 8.380 nan 0.000 0.443 3 L N 2.121 123.375 121.223 0.051 0.000 2.046 3 L HA -0.172 4.170 4.340 0.002 0.000 0.208 3 L C 2.319 179.191 176.870 0.004 0.000 1.077 3 L CA 2.062 56.903 54.840 0.001 0.000 0.747 3 L CB -1.221 40.841 42.059 0.004 0.000 0.896 3 L HN 0.833 nan 8.230 nan 0.000 0.432 4 T N -3.333 111.236 114.554 0.026 0.000 2.788 4 T HA -0.181 4.170 4.350 0.002 0.000 0.268 4 T C 1.803 176.509 174.700 0.011 0.000 1.044 4 T CA 1.084 63.195 62.100 0.017 0.000 1.139 4 T CB -0.522 68.364 68.868 0.030 0.000 0.867 4 T HN 0.316 nan 8.240 nan 0.000 0.454 5 E N 0.588 120.801 120.200 0.021 0.000 2.333 5 E HA -0.009 4.343 4.350 0.002 0.000 0.198 5 E C 1.567 178.167 176.600 0.001 0.000 1.007 5 E CA 0.453 56.862 56.400 0.015 0.000 0.845 5 E CB -0.168 29.549 29.700 0.029 0.000 0.766 5 E HN 0.381 nan 8.360 nan 0.000 0.507 6 L N -0.048 121.169 121.223 -0.010 0.000 2.592 6 L HA 0.071 4.412 4.340 0.002 0.000 0.227 6 L C 1.727 178.585 176.870 -0.020 0.000 1.127 6 L CA 0.726 55.553 54.840 -0.022 0.000 0.884 6 L CB 0.234 42.267 42.059 -0.043 0.000 1.065 6 L HN -0.120 nan 8.230 nan 0.000 0.457 7 K N -1.331 119.059 120.400 -0.016 0.000 2.262 7 K HA 0.155 4.476 4.320 0.002 0.000 0.200 7 K C 1.485 178.074 176.600 -0.017 0.000 1.058 7 K CA 0.669 56.945 56.287 -0.020 0.000 0.974 7 K CB 0.213 32.699 32.500 -0.024 0.000 0.910 7 K HN 0.259 nan 8.250 nan 0.000 0.484 8 N N 0.645 119.338 118.700 -0.012 0.000 2.459 8 N HA -0.096 4.646 4.740 0.002 0.000 0.181 8 N C 0.491 175.996 175.510 -0.008 0.000 1.046 8 N CA 0.535 53.579 53.050 -0.010 0.000 0.904 8 N CB 0.183 38.666 38.487 -0.006 0.000 0.964 8 N HN 0.023 nan 8.380 nan 0.000 0.444 9 T N 1.955 116.505 114.554 -0.007 0.000 2.834 9 T HA 0.168 4.519 4.350 0.002 0.000 0.298 9 T C -2.502 172.194 174.700 -0.007 0.000 0.966 9 T CA -1.961 60.136 62.100 -0.005 0.000 1.141 9 T CB 0.659 69.525 68.868 -0.004 0.000 0.905 9 T HN -0.119 nan 8.240 nan 0.000 0.535 10 P HA 0.024 nan 4.420 nan 0.000 0.269 10 P C 1.232 178.529 177.300 -0.006 0.000 1.211 10 P CA -0.417 62.679 63.100 -0.007 0.000 0.781 10 P CB 0.350 32.047 31.700 -0.005 0.000 0.877 11 V N 1.250 121.160 119.914 -0.006 0.000 2.380 11 V HA -0.301 3.821 4.120 0.002 0.000 0.251 11 V C 2.293 178.386 176.094 -0.002 0.000 1.063 11 V CA 2.651 64.948 62.300 -0.004 0.000 1.055 11 V CB -1.799 30.021 31.823 -0.005 0.000 0.657 11 V HN 0.723 nan 8.190 nan 0.000 0.455 12 S N -0.134 115.565 115.700 -0.002 0.000 2.370 12 S HA -0.239 4.233 4.470 0.002 0.000 0.226 12 S C 1.850 176.450 174.600 0.000 0.000 1.033 12 S CA 1.496 59.696 58.200 -0.001 0.000 1.011 12 S CB -0.452 62.748 63.200 -0.001 0.000 0.852 12 S HN 0.649 nan 8.310 nan 0.000 0.457 13 E N 1.287 121.487 120.200 -0.000 0.000 2.152 13 E HA 0.072 4.424 4.350 0.002 0.000 0.192 13 E C 2.135 178.735 176.600 0.001 0.000 0.983 13 E CA 0.662 57.063 56.400 0.001 0.000 0.818 13 E CB -0.323 29.377 29.700 0.000 0.000 0.758 13 E HN 0.551 nan 8.360 nan 0.000 0.467 14 L N 0.343 121.566 121.223 -0.001 0.000 2.093 14 L HA -0.105 4.236 4.340 0.002 0.000 0.208 14 L C 2.484 179.355 176.870 0.002 0.000 1.085 14 L CA 0.662 55.501 54.840 -0.001 0.000 0.755 14 L CB -0.208 41.850 42.059 -0.003 0.000 0.904 14 L HN 0.077 nan 8.230 nan 0.000 0.435 15 I N -0.705 119.867 120.570 0.003 0.000 2.315 15 I HA -0.248 3.923 4.170 0.002 0.000 0.248 15 I C 2.392 178.511 176.117 0.004 0.000 1.117 15 I CA 1.220 62.522 61.300 0.004 0.000 1.404 15 I CB -0.152 37.850 38.000 0.003 0.000 1.071 15 I HN 0.246 nan 8.210 nan 0.000 0.419 16 T N 0.875 115.432 114.554 0.004 0.000 2.746 16 T HA -0.191 4.160 4.350 0.002 0.000 0.267 16 T C 1.896 176.600 174.700 0.007 0.000 1.039 16 T CA 1.163 63.266 62.100 0.005 0.000 1.142 16 T CB -0.304 68.566 68.868 0.004 0.000 0.866 16 T HN 0.273 nan 8.240 nan 0.000 0.444 17 L N 0.713 121.941 121.223 0.007 0.000 2.275 17 L HA 0.042 4.384 4.340 0.002 0.000 0.215 17 L C 2.553 179.430 176.870 0.012 0.000 1.119 17 L CA 0.813 55.659 54.840 0.011 0.000 0.790 17 L CB -0.616 41.449 42.059 0.009 0.000 0.919 17 L HN 0.354 nan 8.230 nan 0.000 0.443 18 G N -0.815 107.990 108.800 0.009 0.000 2.480 18 G HA2 -0.288 3.674 3.960 0.002 0.000 0.216 18 G HA3 -0.288 3.674 3.960 0.002 0.000 0.216 18 G C 1.392 176.297 174.900 0.008 0.000 1.200 18 G CA 0.703 45.808 45.100 0.009 0.000 0.782 18 G HN 0.410 nan 8.290 nan 0.000 0.554 19 E N 0.544 120.748 120.200 0.007 0.000 2.204 19 E HA -0.077 4.275 4.350 0.002 0.000 0.194 19 E C 1.840 178.444 176.600 0.007 0.000 0.989 19 E CA 0.289 56.693 56.400 0.006 0.000 0.824 19 E CB -0.029 29.674 29.700 0.005 0.000 0.756 19 E HN 0.310 nan 8.360 nan 0.000 0.477 20 N N -0.231 118.475 118.700 0.010 0.000 2.609 20 N HA -0.074 4.668 4.740 0.002 0.000 0.190 20 N C 1.075 176.593 175.510 0.013 0.000 1.157 20 N CA 0.875 53.932 53.050 0.012 0.000 0.918 20 N CB 0.224 38.720 38.487 0.016 0.000 0.978 20 N HN 0.306 nan 8.380 nan 0.000 0.448 21 M N -2.394 117.212 119.600 0.011 0.000 2.198 21 M HA 0.181 4.663 4.480 0.002 0.000 0.326 21 M C 0.657 176.957 176.300 0.000 0.000 0.924 21 M CA 0.183 55.488 55.300 0.009 0.000 1.118 21 M CB 1.558 34.171 32.600 0.022 0.000 1.947 21 M HN 0.065 nan 8.290 nan 0.000 0.662 22 G N 1.947 110.747 108.800 0.001 0.000 2.141 22 G HA2 -0.125 3.836 3.960 0.002 0.000 0.164 22 G HA3 -0.125 3.836 3.960 0.002 0.000 0.164 22 G C -0.360 174.539 174.900 -0.001 0.000 1.009 22 G CA -0.579 44.520 45.100 -0.002 0.000 0.677 22 G HN 0.280 nan 8.290 nan 0.000 0.508 23 L N 0.630 121.854 121.223 0.002 0.000 2.265 23 L HA 0.489 4.830 4.340 0.002 0.000 0.288 23 L C 1.390 178.263 176.870 0.004 0.000 1.058 23 L CA -0.553 54.288 54.840 0.003 0.000 0.809 23 L CB 1.213 43.275 42.059 0.004 0.000 1.179 23 L HN 0.233 nan 8.230 nan 0.000 0.429 24 E N 1.757 121.959 120.200 0.004 0.000 2.065 24 E HA 0.063 4.414 4.350 0.002 0.000 0.191 24 E C 0.021 176.625 176.600 0.007 0.000 0.960 24 E CA 0.412 56.815 56.400 0.005 0.000 0.824 24 E CB 0.412 30.114 29.700 0.004 0.000 0.793 24 E HN 0.575 nan 8.360 nan 0.000 0.459 25 N N 1.443 120.149 118.700 0.009 0.000 2.801 25 N HA 0.166 4.908 4.740 0.002 0.000 0.235 25 N C -0.092 175.427 175.510 0.014 0.000 1.069 25 N CA 0.185 53.242 53.050 0.011 0.000 0.946 25 N CB 1.248 39.741 38.487 0.011 0.000 1.212 25 N HN 0.093 nan 8.380 nan 0.000 0.509 26 L N 0.439 121.669 121.223 0.012 0.000 3.259 26 L HA 0.273 4.614 4.340 0.002 0.000 0.292 26 L C 1.874 178.750 176.870 0.011 0.000 1.219 26 L CA -0.005 54.844 54.840 0.015 0.000 1.035 26 L CB 0.350 42.417 42.059 0.014 0.000 1.424 26 L HN 0.312 nan 8.230 nan 0.000 0.603 27 A N 1.050 123.875 122.820 0.008 0.000 1.834 27 A HA -0.144 4.178 4.320 0.002 0.000 0.216 27 A C 1.998 179.585 177.584 0.005 0.000 1.203 27 A CA 1.553 53.594 52.037 0.005 0.000 0.621 27 A CB -0.260 18.743 19.000 0.004 0.000 0.841 27 A HN 0.387 nan 8.150 nan 0.000 0.446 28 R N -1.096 119.407 120.500 0.005 0.000 2.515 28 R HA 0.354 4.696 4.340 0.002 0.000 0.294 28 R C -0.354 175.949 176.300 0.004 0.000 1.021 28 R CA -0.286 55.816 56.100 0.003 0.000 1.081 28 R CB 0.031 30.332 30.300 0.002 0.000 1.263 28 R HN 0.515 nan 8.270 nan 0.000 0.557 29 M N 0.427 120.032 119.600 0.008 0.000 2.291 29 M HA 0.269 4.750 4.480 0.002 0.000 0.324 29 M C 0.504 176.808 176.300 0.007 0.000 1.148 29 M CA -0.252 55.055 55.300 0.011 0.000 1.104 29 M CB 1.082 33.695 32.600 0.022 0.000 1.483 29 M HN -0.086 nan 8.290 nan 0.000 0.467 30 R N 0.871 121.374 120.500 0.005 0.000 2.641 30 R HA 0.056 4.398 4.340 0.002 0.000 0.269 30 R C 1.092 177.395 176.300 0.004 0.000 1.074 30 R CA -0.008 56.091 56.100 -0.001 0.000 1.133 30 R CB 0.591 30.885 30.300 -0.009 0.000 1.029 30 R HN 0.622 nan 8.270 nan 0.000 0.488 31 K N 1.772 122.170 120.400 -0.003 0.000 2.074 31 K HA -0.290 4.032 4.320 0.002 0.000 0.209 31 K C 1.501 178.103 176.600 0.003 0.000 1.048 31 K CA 1.941 58.226 56.287 -0.003 0.000 0.926 31 K CB 0.195 32.688 32.500 -0.011 0.000 0.713 31 K HN 0.453 nan 8.250 nan 0.000 0.444 32 Q N 0.432 120.232 119.800 -0.000 0.000 2.119 32 Q HA -0.128 4.214 4.340 0.002 0.000 0.201 32 Q C 1.610 177.635 176.000 0.042 0.000 0.972 32 Q CA 1.748 57.555 55.803 0.006 0.000 0.847 32 Q CB 0.039 28.768 28.738 -0.015 0.000 0.903 32 Q HN 0.328 nan 8.270 nan 0.000 0.433 33 D N 0.056 120.480 120.400 0.040 0.000 2.144 33 D HA -0.106 4.536 4.640 0.002 0.000 0.200 33 D C 1.589 177.958 176.300 0.115 0.000 0.978 33 D CA 0.910 54.959 54.000 0.082 0.000 0.833 33 D CB -0.027 40.802 40.800 0.049 0.000 0.961 33 D HN 0.240 nan 8.370 nan 0.000 0.470 34 I N 0.252 120.860 120.570 0.064 0.000 2.252 34 I HA -0.189 3.982 4.170 0.002 0.000 0.245 34 I C 2.211 178.353 176.117 0.042 0.000 1.102 34 I CA 0.664 61.992 61.300 0.047 0.000 1.385 34 I CB -0.130 37.883 38.000 0.023 0.000 1.064 34 I HN -0.033 nan 8.210 nan 0.000 0.414 35 I N 0.101 120.694 120.570 0.038 0.000 2.226 35 I HA -0.329 3.842 4.170 0.002 0.000 0.245 35 I C 2.485 178.610 176.117 0.013 0.000 1.100 35 I CA 1.567 62.873 61.300 0.010 0.000 1.374 35 I CB -0.337 37.660 38.000 -0.005 0.000 1.057 35 I HN 0.161 nan 8.210 nan 0.000 0.413 36 F N 1.648 121.549 119.950 -0.082 0.000 2.134 36 F HA -0.202 4.327 4.527 0.003 0.000 0.299 36 F C 2.403 178.198 175.800 -0.008 0.000 1.097 36 F CA 1.391 59.341 58.000 -0.084 0.000 1.264 36 F CB -0.319 38.664 39.000 -0.029 0.000 1.001 36 F HN -0.001 nan 8.300 nan 0.000 0.479 37 A N 0.129 122.949 122.820 -0.000 0.000 2.014 37 A HA -0.052 4.269 4.320 0.002 0.000 0.218 37 A C 2.266 179.805 177.584 -0.076 0.000 1.163 37 A CA 1.521 53.519 52.037 -0.064 0.000 0.652 37 A CB -1.003 18.016 19.000 0.032 0.000 0.808 37 A HN 0.491 nan 8.150 nan 0.000 0.449 38 I N -0.536 120.003 120.570 -0.052 0.000 2.233 38 I HA -0.187 3.984 4.170 0.002 0.000 0.243 38 I C 2.192 178.288 176.117 -0.034 0.000 1.093 38 I CA 0.887 62.168 61.300 -0.032 0.000 1.380 38 I CB -0.236 37.750 38.000 -0.024 0.000 1.067 38 I HN 0.251 nan 8.210 nan 0.000 0.413 39 L N 0.404 121.571 121.223 -0.093 0.000 2.191 39 L HA -0.197 4.145 4.340 0.002 0.000 0.212 39 L C 2.513 179.438 176.870 0.092 0.000 1.103 39 L CA 1.012 55.821 54.840 -0.051 0.000 0.769 39 L CB -0.529 41.355 42.059 -0.291 0.000 0.908 39 L HN 0.192 nan 8.230 nan 0.000 0.438 40 K N -0.287 120.081 120.400 -0.054 0.000 2.103 40 K HA -0.145 4.177 4.320 0.002 0.000 0.204 40 K C 2.146 178.735 176.600 -0.019 0.000 1.052 40 K CA 1.114 57.363 56.287 -0.063 0.000 0.945 40 K CB 0.070 32.434 32.500 -0.227 0.000 0.722 40 K HN 0.222 nan 8.250 nan 0.000 0.443 41 Q N -0.534 119.263 119.800 -0.006 0.000 2.123 41 Q HA -0.060 4.281 4.340 0.002 0.000 0.196 41 Q C 1.897 177.911 176.000 0.024 0.000 0.958 41 Q CA 1.127 56.931 55.803 0.002 0.000 0.841 41 Q CB -0.298 28.441 28.738 0.001 0.000 0.915 41 Q HN 0.353 nan 8.270 nan 0.000 0.455 42 H N -0.171 118.885 119.070 -0.024 0.000 2.491 42 H HA 0.148 4.705 4.556 0.002 0.000 0.290 42 H C -0.354 174.962 175.328 -0.019 0.000 1.050 42 H CA 0.865 56.900 56.048 -0.022 0.000 1.309 42 H CB 0.153 29.900 29.762 -0.024 0.000 1.392 42 H HN 0.118 nan 8.280 nan 0.000 0.554 43 A N 1.754 124.643 122.820 0.115 0.000 2.785 43 A HA 0.167 4.488 4.320 0.002 0.000 0.294 43 A C 0.966 178.536 177.584 -0.023 0.000 1.597 43 A CA 0.292 52.363 52.037 0.057 0.000 1.283 43 A CB -0.463 18.561 19.000 0.039 0.000 1.088 43 A HN 0.740 nan 8.150 nan 0.000 0.568 44 K N 0.207 120.577 120.400 -0.050 0.000 2.350 44 K HA 0.039 4.360 4.320 0.002 0.000 0.160 44 K C 0.451 177.009 176.600 -0.070 0.000 1.946 44 K CA 0.488 56.735 56.287 -0.067 0.000 1.138 44 K CB -0.479 31.973 32.500 -0.080 0.000 1.916 44 K HN 0.570 nan 8.250 nan 0.000 0.522 45 S N 0.752 116.399 115.700 -0.089 0.000 2.634 45 S HA 0.521 4.993 4.470 0.002 0.000 0.261 45 S C 0.675 175.256 174.600 -0.031 0.000 1.271 45 S CA -0.143 58.013 58.200 -0.072 0.000 0.985 45 S CB 1.133 64.270 63.200 -0.104 0.000 0.968 45 S HN 0.346 nan 8.310 nan 0.000 0.568 46 G N -0.172 108.617 108.800 -0.017 0.000 2.607 46 G HA2 0.460 4.421 3.960 0.002 0.000 0.332 46 G HA3 0.460 4.421 3.960 0.002 0.000 0.332 46 G C -0.290 174.617 174.900 0.013 0.000 1.046 46 G CA -0.586 44.513 45.100 -0.002 0.000 1.099 46 G HN 0.956 nan 8.290 nan 0.000 0.451 47 E N 1.418 121.624 120.200 0.010 0.000 3.375 47 E HA -0.181 4.170 4.350 0.002 0.000 0.160 47 E C -0.745 175.848 176.600 -0.013 0.000 1.617 47 E CA 0.440 56.849 56.400 0.015 0.000 0.787 47 E CB -0.352 29.384 29.700 0.059 0.000 1.087 47 E HN 0.558 nan 8.360 nan 0.000 0.375 48 D N 2.482 122.815 120.400 -0.111 0.000 2.563 48 D HA 0.173 4.815 4.640 0.002 0.000 0.256 48 D C -0.308 175.629 176.300 -0.606 0.000 1.400 48 D CA -0.026 53.847 54.000 -0.212 0.000 0.800 48 D CB 0.437 41.290 40.800 0.088 0.000 1.145 48 D HN 0.368 nan 8.370 nan 0.000 0.501 49 I N -0.371 119.814 120.570 -0.642 0.000 2.436 49 I HA 0.472 4.644 4.170 0.002 0.000 0.289 49 I C -1.030 174.720 176.117 -0.612 0.000 1.010 49 I CA -0.946 59.997 61.300 -0.595 0.000 1.098 49 I CB 0.913 38.822 38.000 -0.151 0.000 1.266 49 I HN -0.260 nan 8.210 nan 0.000 0.434 50 F N 4.160 124.126 119.950 0.026 0.000 2.449 50 F HA 0.613 5.142 4.527 0.002 0.000 0.344 50 F C 1.035 176.850 175.800 0.025 0.000 1.180 50 F CA -0.787 57.229 58.000 0.026 0.000 1.209 50 F CB 1.019 40.027 39.000 0.014 0.000 1.440 50 F HN 0.610 nan 8.300 nan 0.000 0.526 51 G N 1.325 110.215 108.800 0.150 0.000 2.569 51 G HA2 0.496 4.457 3.960 0.002 0.000 0.249 51 G HA3 0.496 4.457 3.960 0.002 0.000 0.249 51 G C -0.740 174.223 174.900 0.104 0.000 1.216 51 G CA -0.192 44.975 45.100 0.112 0.000 0.845 51 G HN 0.531 nan 8.290 nan 0.000 0.568 52 D N -1.236 119.211 120.400 0.078 0.000 2.639 52 D HA 0.676 5.318 4.640 0.002 0.000 0.271 52 D C -0.107 176.225 176.300 0.054 0.000 1.254 52 D CA 0.003 54.036 54.000 0.055 0.000 0.810 52 D CB 1.258 42.087 40.800 0.048 0.000 1.351 52 D HN 1.365 nan 8.370 nan 0.000 0.427 53 G N -1.319 107.506 108.800 0.043 0.000 2.321 53 G HA2 0.435 4.397 3.960 0.002 0.000 0.298 53 G HA3 0.435 4.397 3.960 0.002 0.000 0.298 53 G C -1.760 173.183 174.900 0.070 0.000 1.385 53 G CA -0.521 44.621 45.100 0.071 0.000 0.856 53 G HN 0.560 nan 8.290 nan 0.000 0.584 54 V N 0.784 120.785 119.914 0.145 0.000 2.465 54 V HA 0.504 4.625 4.120 0.002 0.000 0.279 54 V C 0.589 176.729 176.094 0.077 0.000 1.045 54 V CA -0.634 61.736 62.300 0.116 0.000 0.938 54 V CB 1.288 33.237 31.823 0.210 0.000 0.986 54 V HN 0.787 nan 8.190 nan 0.000 0.467 55 L N 4.402 125.639 121.223 0.023 0.000 2.416 55 L HA 0.330 4.671 4.340 0.002 0.000 0.272 55 L C 0.282 177.155 176.870 0.005 0.000 1.161 55 L CA 0.749 55.599 54.840 0.017 0.000 0.845 55 L CB 0.512 42.566 42.059 -0.008 0.000 1.119 55 L HN 0.858 nan 8.230 nan 0.000 0.464 56 E N 5.389 125.605 120.200 0.028 0.000 2.731 56 E HA 0.259 4.610 4.350 0.002 0.000 0.248 56 E C -1.029 175.572 176.600 0.003 0.000 1.084 56 E CA -0.411 55.995 56.400 0.010 0.000 0.776 56 E CB 0.529 30.243 29.700 0.023 0.000 1.404 56 E HN 0.634 nan 8.360 nan 0.000 0.395 57 I N 4.613 125.159 120.570 -0.040 0.000 2.581 57 I HA -0.020 4.151 4.170 0.002 0.000 0.285 57 I C 0.518 176.563 176.117 -0.121 0.000 1.129 57 I CA 0.023 61.271 61.300 -0.087 0.000 1.397 57 I CB 0.082 38.036 38.000 -0.078 0.000 1.399 57 I HN 0.441 nan 8.210 nan 0.000 0.537 58 L N 5.933 127.022 121.223 -0.223 0.000 2.479 58 L HA 0.014 4.355 4.340 0.002 0.000 0.248 58 L C 1.539 178.261 176.870 -0.246 0.000 1.205 58 L CA 0.473 55.153 54.840 -0.266 0.000 0.817 58 L CB 0.486 42.259 42.059 -0.477 0.000 1.162 58 L HN 0.647 nan 8.230 nan 0.000 0.486 59 Q N 0.527 120.224 119.800 -0.172 0.000 2.118 59 Q HA -0.278 4.063 4.340 0.002 0.000 0.211 59 Q C 1.401 177.344 176.000 -0.095 0.000 0.998 59 Q CA 2.676 58.421 55.803 -0.097 0.000 0.872 59 Q CB -0.403 28.308 28.738 -0.045 0.000 0.925 59 Q HN 0.795 nan 8.270 nan 0.000 0.414 60 D N -2.122 118.197 120.400 -0.136 0.000 2.077 60 D HA -0.017 4.624 4.640 0.002 0.000 0.197 60 D C 1.328 177.608 176.300 -0.034 0.000 0.983 60 D CA 2.522 56.502 54.000 -0.033 0.000 0.841 60 D CB -0.296 40.566 40.800 0.104 0.000 0.992 60 D HN 0.430 nan 8.370 nan 0.000 0.450 61 G N -1.487 107.254 108.800 -0.098 0.000 4.187 61 G HA2 0.039 4.000 3.960 0.002 0.000 0.174 61 G HA3 0.039 4.000 3.960 0.002 0.000 0.174 61 G C 0.085 174.966 174.900 -0.032 0.000 0.947 61 G CA -0.009 45.075 45.100 -0.027 0.000 0.940 61 G HN 0.349 nan 8.290 nan 0.000 0.410 62 F N 2.244 122.194 119.950 -0.000 0.000 2.450 62 F HA 0.745 5.273 4.527 0.002 0.000 0.339 62 F C 0.655 176.378 175.800 -0.129 0.000 1.146 62 F CA -0.665 57.290 58.000 -0.075 0.000 1.267 62 F CB 0.668 39.691 39.000 0.039 0.000 1.178 62 F HN 0.221 nan 8.300 nan 0.000 0.585 63 G N 1.170 109.869 108.800 -0.168 0.000 2.601 63 G HA2 0.677 4.638 3.960 0.002 0.000 0.317 63 G HA3 0.677 4.638 3.960 0.002 0.000 0.317 63 G C -2.155 172.595 174.900 -0.250 0.000 1.246 63 G CA -0.791 44.198 45.100 -0.185 0.000 1.012 63 G HN 0.606 nan 8.290 nan 0.000 0.494 64 F N -1.557 118.359 119.950 -0.055 0.000 2.631 64 F HA 0.521 5.050 4.527 0.002 0.000 0.308 64 F C -0.545 175.249 175.800 -0.011 0.000 1.097 64 F CA -0.682 57.308 58.000 -0.016 0.000 0.952 64 F CB 2.300 41.293 39.000 -0.012 0.000 1.307 64 F HN 0.180 nan 8.300 nan 0.000 0.450 65 L N 3.475 124.882 121.223 0.307 0.000 2.294 65 L HA 0.598 4.939 4.340 0.002 0.000 0.283 65 L C -0.496 176.480 176.870 0.177 0.000 1.015 65 L CA -0.541 54.410 54.840 0.185 0.000 0.831 65 L CB 1.748 43.887 42.059 0.132 0.000 1.217 65 L HN 0.513 nan 8.230 nan 0.000 0.420 66 R N 1.231 121.832 120.500 0.169 0.000 2.589 66 R HA 0.479 4.821 4.340 0.002 0.000 0.293 66 R C -0.000 176.398 176.300 0.164 0.000 0.963 66 R CA -0.330 55.865 56.100 0.158 0.000 0.905 66 R CB 2.114 32.534 30.300 0.200 0.000 1.144 66 R HN 0.737 nan 8.270 nan 0.000 0.459 67 S N 1.148 116.861 115.700 0.023 0.000 2.645 67 S HA 0.352 4.823 4.470 0.002 0.000 0.266 67 S C 0.735 175.104 174.600 -0.385 0.000 1.258 67 S CA -0.283 57.867 58.200 -0.083 0.000 0.990 67 S CB 1.756 64.914 63.200 -0.071 0.000 0.967 67 S HN 0.700 nan 8.310 nan 0.000 0.556 68 A N 0.210 122.786 122.820 -0.406 0.000 2.197 68 A HA 0.097 4.419 4.320 0.002 0.000 0.210 68 A C 1.770 179.146 177.584 -0.347 0.000 1.180 68 A CA 0.626 52.274 52.037 -0.647 0.000 0.846 68 A CB -0.595 18.195 19.000 -0.351 0.000 0.884 68 A HN 0.953 nan 8.150 nan 0.000 0.487 69 D N 0.959 121.239 120.400 -0.201 0.000 2.264 69 D HA -0.125 4.516 4.640 0.002 0.000 0.208 69 D C 1.339 177.568 176.300 -0.118 0.000 0.966 69 D CA 1.709 55.636 54.000 -0.121 0.000 0.864 69 D CB -0.255 40.500 40.800 -0.074 0.000 0.933 69 D HN 0.425 nan 8.370 nan 0.000 0.499 70 S N -1.295 114.314 115.700 -0.150 0.000 2.568 70 S HA 0.251 4.723 4.470 0.002 0.000 0.232 70 S C 0.393 174.915 174.600 -0.130 0.000 0.975 70 S CA -0.123 58.008 58.200 -0.115 0.000 0.949 70 S CB 0.077 63.224 63.200 -0.089 0.000 0.829 70 S HN 0.102 nan 8.310 nan 0.000 0.479 71 S N 1.174 116.746 115.700 -0.214 0.000 3.706 71 S HA -0.212 4.259 4.470 0.002 0.000 0.363 71 S C -0.186 174.378 174.600 -0.059 0.000 0.999 71 S CA 0.654 58.748 58.200 -0.177 0.000 1.143 71 S CB -2.390 60.794 63.200 -0.028 0.000 0.902 71 S HN 0.851 nan 8.310 nan 0.000 0.476 72 Y N -4.213 116.083 120.300 -0.006 0.000 4.079 72 Y HA -0.255 4.296 4.550 0.002 0.000 0.223 72 Y C 0.515 176.389 175.900 -0.043 0.000 1.155 72 Y CA 0.559 58.649 58.100 -0.017 0.000 1.805 72 Y CB -1.886 36.574 38.460 -0.001 0.000 1.571 72 Y HN 0.572 nan 8.280 nan 0.000 0.654 73 L N 1.141 122.377 121.223 0.022 0.000 2.367 73 L HA 0.643 4.985 4.340 0.002 0.000 0.275 73 L C 0.751 177.592 176.870 -0.048 0.000 1.129 73 L CA -0.193 54.635 54.840 -0.020 0.000 0.839 73 L CB 0.644 42.677 42.059 -0.043 0.000 1.133 73 L HN 0.228 nan 8.230 nan 0.000 0.453 74 A N 3.904 126.676 122.820 -0.079 0.000 2.440 74 A HA 0.654 4.975 4.320 0.002 0.000 0.251 74 A C 0.424 177.941 177.584 -0.112 0.000 1.089 74 A CA 0.494 52.446 52.037 -0.141 0.000 0.779 74 A CB -0.079 18.800 19.000 -0.201 0.000 1.022 74 A HN 1.022 nan 8.150 nan 0.000 0.492 75 G N 0.508 109.239 108.800 -0.116 0.000 2.782 75 G HA2 0.572 4.533 3.960 0.002 0.000 0.304 75 G HA3 0.572 4.533 3.960 0.002 0.000 0.304 75 G C -2.658 172.217 174.900 -0.042 0.000 1.315 75 G CA -0.398 44.660 45.100 -0.070 0.000 0.791 75 G HN 0.294 nan 8.290 nan 0.000 0.519 76 P HA 0.102 nan 4.420 nan 0.000 0.229 76 P C 0.540 177.798 177.300 -0.070 0.000 1.160 76 P CA 1.094 64.066 63.100 -0.213 0.000 0.777 76 P CB 0.139 31.557 31.700 -0.471 0.000 0.814 77 D N -1.779 118.627 120.400 0.010 0.000 2.325 77 D HA 0.010 4.652 4.640 0.002 0.000 0.225 77 D C -0.267 176.067 176.300 0.057 0.000 1.096 77 D CA -0.161 53.859 54.000 0.033 0.000 0.844 77 D CB -0.913 39.885 40.800 -0.004 0.000 0.925 77 D HN 0.045 nan 8.370 nan 0.000 0.513 78 D N 0.408 120.866 120.400 0.097 0.000 2.341 78 D HA 0.260 4.901 4.640 0.002 0.000 0.245 78 D C 0.175 176.683 176.300 0.347 0.000 1.106 78 D CA -0.139 53.943 54.000 0.137 0.000 0.905 78 D CB 1.186 41.924 40.800 -0.103 0.000 1.202 78 D HN 0.151 nan 8.370 nan 0.000 0.426 79 I N 2.376 123.164 120.570 0.362 0.000 2.312 79 I HA 0.125 4.296 4.170 0.002 0.000 0.290 79 I C -0.356 175.953 176.117 0.319 0.000 1.008 79 I CA -1.007 60.509 61.300 0.360 0.000 1.226 79 I CB 0.556 38.698 38.000 0.236 0.000 1.371 79 I HN 0.310 nan 8.210 nan 0.000 0.468 80 Y N 7.602 127.950 120.300 0.080 0.000 2.425 80 Y HA 0.388 4.939 4.550 0.002 0.000 0.331 80 Y C -0.594 175.209 175.900 -0.162 0.000 1.157 80 Y CA -0.163 57.730 58.100 -0.345 0.000 1.372 80 Y CB 0.772 39.072 38.460 -0.268 0.000 1.253 80 Y HN 0.268 nan 8.280 nan 0.000 0.536 81 V N 7.183 126.529 119.914 -0.946 0.000 2.407 81 V HA 0.258 4.379 4.120 0.002 0.000 0.291 81 V C -0.334 175.197 176.094 -0.938 0.000 1.018 81 V CA -0.685 61.205 62.300 -0.684 0.000 0.842 81 V CB 1.179 32.825 31.823 -0.295 0.000 0.996 81 V HN 0.936 nan 8.190 nan 0.000 0.426 82 S N 5.321 120.597 115.700 -0.707 0.000 2.593 82 S HA 0.340 4.811 4.470 0.002 0.000 0.269 82 S C -1.697 172.831 174.600 -0.120 0.000 1.334 82 S CA -0.935 57.073 58.200 -0.319 0.000 1.015 82 S CB 1.177 64.393 63.200 0.027 0.000 0.912 82 S HN 0.513 nan 8.310 nan 0.000 0.541 83 P HA -0.025 nan 4.420 nan 0.000 0.221 83 P C 1.318 178.620 177.300 0.003 0.000 1.145 83 P CA 1.002 64.105 63.100 0.006 0.000 0.795 83 P CB -0.131 31.597 31.700 0.047 0.000 0.775 84 S N -0.329 115.379 115.700 0.013 0.000 2.368 84 S HA -0.217 4.255 4.470 0.002 0.000 0.225 84 S C 1.889 176.495 174.600 0.009 0.000 1.030 84 S CA 1.329 59.536 58.200 0.012 0.000 0.999 84 S CB -0.772 62.443 63.200 0.026 0.000 0.844 84 S HN 0.332 nan 8.310 nan 0.000 0.459 85 Q N 0.024 119.836 119.800 0.020 0.000 2.311 85 Q HA 0.114 4.456 4.340 0.002 0.000 0.203 85 Q C 1.856 177.904 176.000 0.081 0.000 0.954 85 Q CA 0.630 56.476 55.803 0.071 0.000 0.885 85 Q CB -0.041 28.736 28.738 0.065 0.000 0.963 85 Q HN 0.422 nan 8.270 nan 0.000 0.471 86 I N 0.166 120.750 120.570 0.023 0.000 2.286 86 I HA -0.177 3.995 4.170 0.002 0.000 0.245 86 I C 1.888 178.010 176.117 0.009 0.000 1.104 86 I CA 1.323 62.634 61.300 0.018 0.000 1.397 86 I CB -0.739 37.254 38.000 -0.012 0.000 1.072 86 I HN 0.166 nan 8.210 nan 0.000 0.417 87 R N 0.102 120.594 120.500 -0.013 0.000 2.193 87 R HA -0.093 4.249 4.340 0.002 0.000 0.229 87 R C 2.358 178.613 176.300 -0.075 0.000 1.110 87 R CA 0.786 56.864 56.100 -0.035 0.000 0.988 87 R CB -0.070 30.209 30.300 -0.034 0.000 0.871 87 R HN 0.359 nan 8.270 nan 0.000 0.458 88 R N -0.019 120.416 120.500 -0.110 0.000 2.082 88 R HA -0.011 4.330 4.340 0.002 0.000 0.218 88 R C 1.637 177.739 176.300 -0.331 0.000 1.171 88 R CA 1.317 57.231 56.100 -0.310 0.000 0.914 88 R CB -0.621 29.391 30.300 -0.481 0.000 0.806 88 R HN 0.180 nan 8.270 nan 0.000 0.453 89 F N 1.460 121.405 119.950 -0.008 0.000 2.769 89 F HA 0.149 4.677 4.527 0.002 0.000 0.304 89 F C 0.451 176.246 175.800 -0.008 0.000 1.158 89 F CA -0.318 57.679 58.000 -0.005 0.000 1.398 89 F CB -0.592 38.407 39.000 -0.003 0.000 1.094 89 F HN 0.178 nan 8.300 nan 0.000 0.553 90 N N 2.228 120.983 118.700 0.091 0.000 2.586 90 N HA -0.208 4.534 4.740 0.002 0.000 0.282 90 N C -1.035 174.510 175.510 0.058 0.000 1.171 90 N CA 0.377 53.456 53.050 0.049 0.000 0.733 90 N CB -0.771 37.730 38.487 0.024 0.000 0.910 90 N HN 0.320 nan 8.380 nan 0.000 0.548 91 L N 1.795 123.048 121.223 0.049 0.000 2.331 91 L HA 0.567 4.909 4.340 0.002 0.000 0.275 91 L C 1.098 177.968 176.870 -0.000 0.000 1.022 91 L CA -0.633 54.226 54.840 0.031 0.000 0.812 91 L CB 1.843 43.923 42.059 0.034 0.000 1.257 91 L HN 0.246 nan 8.230 nan 0.000 0.435 92 R N -0.238 120.258 120.500 -0.006 0.000 2.950 92 R HA 0.428 4.770 4.340 0.002 0.000 0.253 92 R C -0.666 175.623 176.300 -0.019 0.000 1.168 92 R CA -0.673 55.414 56.100 -0.022 0.000 1.014 92 R CB 2.204 32.486 30.300 -0.029 0.000 1.228 92 R HN 0.591 nan 8.270 nan 0.000 0.487 93 T N -0.865 113.675 114.554 -0.023 0.000 2.901 93 T HA 0.338 4.689 4.350 0.002 0.000 0.301 93 T C 0.579 175.271 174.700 -0.012 0.000 1.012 93 T CA 1.262 63.349 62.100 -0.021 0.000 1.135 93 T CB 0.354 69.209 68.868 -0.023 0.000 0.936 93 T HN 0.757 nan 8.240 nan 0.000 0.539 94 G N 3.823 112.606 108.800 -0.029 0.000 2.255 94 G HA2 -0.130 3.832 3.960 0.002 0.000 0.239 94 G HA3 -0.130 3.832 3.960 0.002 0.000 0.239 94 G C -0.738 174.157 174.900 -0.007 0.000 1.083 94 G CA -0.137 44.944 45.100 -0.032 0.000 0.826 94 G HN 0.822 nan 8.290 nan 0.000 0.493 95 D N 0.238 120.629 120.400 -0.016 0.000 2.502 95 D HA 0.549 5.191 4.640 0.002 0.000 0.249 95 D C 0.237 176.493 176.300 -0.074 0.000 1.092 95 D CA -0.126 53.855 54.000 -0.031 0.000 0.839 95 D CB 1.272 42.057 40.800 -0.024 0.000 1.264 95 D HN 0.030 nan 8.370 nan 0.000 0.511 96 T N 3.142 117.595 114.554 -0.167 0.000 2.752 96 T HA 0.279 4.630 4.350 0.002 0.000 0.295 96 T C 0.186 174.719 174.700 -0.277 0.000 0.923 96 T CA -0.229 61.700 62.100 -0.284 0.000 1.112 96 T CB 0.066 68.522 68.868 -0.687 0.000 0.884 96 T HN 0.166 nan 8.240 nan 0.000 0.525 97 I N 3.286 123.760 120.570 -0.160 0.000 2.646 97 I HA 0.552 4.724 4.170 0.002 0.000 0.299 97 I C 0.330 176.396 176.117 -0.085 0.000 1.036 97 I CA -0.918 60.307 61.300 -0.124 0.000 1.074 97 I CB 1.919 39.876 38.000 -0.072 0.000 1.258 97 I HN 0.678 nan 8.210 nan 0.000 0.430 98 S N 2.610 118.264 115.700 -0.076 0.000 2.540 98 S HA 0.989 5.460 4.470 0.002 0.000 0.275 98 S C -0.463 174.136 174.600 -0.003 0.000 1.123 98 S CA -0.522 57.666 58.200 -0.020 0.000 0.907 98 S CB 2.672 65.860 63.200 -0.021 0.000 1.081 98 S HN 1.232 nan 8.310 nan 0.000 0.476 99 G N 1.270 110.106 108.800 0.059 0.000 2.321 99 G HA2 0.486 4.447 3.960 0.002 0.000 0.296 99 G HA3 0.486 4.447 3.960 0.002 0.000 0.296 99 G C -2.158 172.829 174.900 0.145 0.000 1.287 99 G CA -1.006 44.144 45.100 0.082 0.000 0.846 99 G HN 0.678 nan 8.290 nan 0.000 0.508 100 K N 0.303 120.783 120.400 0.134 0.000 2.234 100 K HA 0.596 4.918 4.320 0.002 0.000 0.282 100 K C 0.071 176.735 176.600 0.108 0.000 1.039 100 K CA -0.223 56.140 56.287 0.126 0.000 0.928 100 K CB 1.034 33.601 32.500 0.111 0.000 1.039 100 K HN 0.566 nan 8.250 nan 0.000 0.470 101 I N 0.552 121.192 120.570 0.116 0.000 2.382 101 I HA 0.502 4.674 4.170 0.002 0.000 0.285 101 I C -0.461 175.735 176.117 0.131 0.000 1.007 101 I CA -1.330 60.077 61.300 0.178 0.000 1.142 101 I CB 1.420 39.604 38.000 0.308 0.000 1.289 101 I HN 0.362 nan 8.210 nan 0.000 0.453 102 R N 5.137 125.657 120.500 0.034 0.000 2.500 102 R HA 0.772 5.113 4.340 0.002 0.000 0.277 102 R C -2.831 173.281 176.300 -0.313 0.000 1.026 102 R CA -1.749 54.302 56.100 -0.081 0.000 1.058 102 R CB -0.390 29.882 30.300 -0.048 0.000 1.078 102 R HN 0.309 nan 8.270 nan 0.000 0.509 103 P HA 0.122 nan 4.420 nan 0.000 0.269 103 P C -2.345 174.722 177.300 -0.387 0.000 1.215 103 P CA -1.187 61.512 63.100 -0.669 0.000 0.780 103 P CB -0.091 31.375 31.700 -0.390 0.000 0.898 104 P HA 0.058 nan 4.420 nan 0.000 0.267 104 P C -0.610 176.620 177.300 -0.116 0.000 1.209 104 P CA 0.287 63.294 63.100 -0.156 0.000 0.763 104 P CB 0.403 32.057 31.700 -0.076 0.000 0.816 105 K N 4.033 124.379 120.400 -0.090 0.000 2.316 105 K HA 0.096 4.417 4.320 0.002 0.000 0.289 105 K C 0.652 177.216 176.600 -0.060 0.000 1.070 105 K CA -0.055 56.190 56.287 -0.069 0.000 0.928 105 K CB 0.377 32.843 32.500 -0.055 0.000 1.039 105 K HN 0.513 nan 8.250 nan 0.000 0.480 106 E N 0.686 120.855 120.200 -0.052 0.000 3.228 106 E HA -0.240 4.111 4.350 0.002 0.000 0.299 106 E C 0.332 176.906 176.600 -0.044 0.000 1.446 106 E CA 1.002 57.376 56.400 -0.043 0.000 1.835 106 E CB -0.895 28.782 29.700 -0.040 0.000 1.933 106 E HN 0.757 nan 8.360 nan 0.000 0.511 107 G N 1.289 110.063 108.800 -0.044 0.000 2.508 107 G HA2 0.312 4.274 3.960 0.002 0.000 0.301 107 G HA3 0.312 4.274 3.960 0.002 0.000 0.301 107 G C -0.329 174.532 174.900 -0.065 0.000 0.965 107 G CA 0.374 45.445 45.100 -0.047 0.000 1.339 107 G HN 0.271 nan 8.290 nan 0.000 0.455 108 E N 1.122 121.281 120.200 -0.068 0.000 2.780 108 E HA 0.601 4.953 4.350 0.002 0.000 0.152 108 E C 0.800 177.329 176.600 -0.119 0.000 0.820 108 E CA -0.913 55.429 56.400 -0.097 0.000 0.902 108 E CB 1.346 30.991 29.700 -0.091 0.000 2.035 108 E HN 0.281 nan 8.360 nan 0.000 0.384 109 R N -1.365 119.043 120.500 -0.155 0.000 3.730 109 R HA 0.185 4.526 4.340 0.002 0.000 0.089 109 R C -0.327 175.821 176.300 -0.253 0.000 0.744 109 R CA 0.043 55.949 56.100 -0.324 0.000 1.870 109 R CB 0.423 30.318 30.300 -0.674 0.000 1.596 109 R HN 0.216 nan 8.270 nan 0.000 0.447 110 Y N -0.551 119.842 120.300 0.155 0.000 2.565 110 Y HA 0.430 4.981 4.550 0.002 0.000 0.325 110 Y C 0.230 176.388 175.900 0.431 0.000 1.221 110 Y CA -0.852 57.438 58.100 0.317 0.000 1.316 110 Y CB 0.407 39.094 38.460 0.379 0.000 1.404 110 Y HN -0.133 nan 8.280 nan 0.000 0.527 111 F N 0.065 120.287 119.950 0.453 0.000 2.375 111 F HA 0.607 5.136 4.527 0.002 0.000 0.313 111 F C 0.237 176.210 175.800 0.289 0.000 1.176 111 F CA -0.430 57.758 58.000 0.313 0.000 1.142 111 F CB 0.805 39.974 39.000 0.281 0.000 1.275 111 F HN 0.465 nan 8.300 nan 0.000 0.544 112 A N 1.910 124.925 122.820 0.325 0.000 2.515 112 A HA 0.581 4.902 4.320 0.002 0.000 0.298 112 A C -1.587 176.117 177.584 0.200 0.000 1.059 112 A CA -0.708 51.497 52.037 0.280 0.000 0.698 112 A CB 1.347 20.492 19.000 0.241 0.000 1.289 112 A HN 0.762 nan 8.150 nan 0.000 0.404 113 L N 1.748 123.065 121.223 0.157 0.000 2.397 113 L HA 0.346 4.687 4.340 0.002 0.000 0.271 113 L C 0.571 177.495 176.870 0.090 0.000 1.148 113 L CA -0.274 54.629 54.840 0.106 0.000 0.825 113 L CB 1.031 43.125 42.059 0.059 0.000 1.117 113 L HN 0.882 nan 8.230 nan 0.000 0.456 114 L N 3.480 124.752 121.223 0.081 0.000 2.453 114 L HA 0.369 4.711 4.340 0.002 0.000 0.190 114 L C -0.206 176.707 176.870 0.072 0.000 1.093 114 L CA 0.754 55.637 54.840 0.072 0.000 0.834 114 L CB 0.155 42.252 42.059 0.063 0.000 1.090 114 L HN 0.575 nan 8.230 nan 0.000 0.489 115 K N -0.734 119.704 120.400 0.062 0.000 2.501 115 K HA 0.516 4.837 4.320 0.002 0.000 0.252 115 K C -0.745 175.850 176.600 -0.008 0.000 0.934 115 K CA -0.482 55.832 56.287 0.046 0.000 0.797 115 K CB 1.694 34.228 32.500 0.057 0.000 1.270 115 K HN 0.035 nan 8.250 nan 0.000 0.431 116 V N 0.910 120.762 119.914 -0.103 0.000 3.641 116 V HA 0.513 4.634 4.120 0.002 0.000 0.286 116 V C 0.177 176.178 176.094 -0.156 0.000 1.027 116 V CA 0.371 62.550 62.300 -0.201 0.000 1.032 116 V CB 1.153 32.685 31.823 -0.485 0.000 1.238 116 V HN 1.037 nan 8.190 nan 0.000 0.439 117 N N -1.787 116.814 118.700 -0.166 0.000 2.500 117 N HA 0.150 4.891 4.740 0.002 0.000 0.292 117 N C -0.313 175.128 175.510 -0.116 0.000 0.775 117 N CA 0.202 53.186 53.050 -0.110 0.000 1.052 117 N CB 0.794 39.246 38.487 -0.059 0.000 1.737 117 N HN 0.853 nan 8.380 nan 0.000 1.182 118 E N 0.909 121.036 120.200 -0.122 0.000 2.402 118 E HA 0.297 4.648 4.350 0.002 0.000 0.244 118 E C -1.330 175.175 176.600 -0.159 0.000 0.945 118 E CA -0.450 55.884 56.400 -0.111 0.000 0.774 118 E CB 2.518 32.181 29.700 -0.061 0.000 1.296 118 E HN -0.043 nan 8.360 nan 0.000 0.414 119 V N 4.427 124.255 119.914 -0.143 0.000 2.415 119 V HA -0.013 4.108 4.120 0.002 0.000 0.267 119 V C 0.543 176.581 176.094 -0.093 0.000 1.042 119 V CA -0.292 61.935 62.300 -0.120 0.000 1.000 119 V CB -0.096 31.684 31.823 -0.070 0.000 1.015 119 V HN 0.784 nan 8.190 nan 0.000 0.478 120 N N 5.318 123.907 118.700 -0.185 0.000 2.714 120 N HA -0.256 4.486 4.740 0.002 0.000 0.253 120 N C 0.341 175.711 175.510 -0.234 0.000 1.024 120 N CA 0.995 53.908 53.050 -0.227 0.000 0.726 120 N CB -0.936 37.598 38.487 0.079 0.000 0.908 120 N HN 0.796 nan 8.380 nan 0.000 0.542 121 F N -3.275 116.607 119.950 -0.114 0.000 2.732 121 F HA -0.339 4.190 4.527 0.002 0.000 0.443 121 F C 0.950 176.664 175.800 -0.143 0.000 0.572 121 F CA 1.615 59.540 58.000 -0.125 0.000 1.050 121 F CB -1.341 37.581 39.000 -0.129 0.000 1.665 121 F HN 0.235 nan 8.300 nan 0.000 0.278 122 D N -0.196 120.176 120.400 -0.047 0.000 2.440 122 D HA 0.444 5.086 4.640 0.002 0.000 0.258 122 D C 0.078 176.370 176.300 -0.012 0.000 1.092 122 D CA -0.651 53.328 54.000 -0.035 0.000 1.016 122 D CB 0.713 41.481 40.800 -0.053 0.000 1.141 122 D HN -0.037 nan 8.370 nan 0.000 0.552 123 K N 0.700 121.106 120.400 0.010 0.000 2.494 123 K HA 0.062 4.384 4.320 0.002 0.000 0.273 123 K C -1.969 174.639 176.600 0.013 0.000 0.970 123 K CA -0.740 55.553 56.287 0.008 0.000 0.963 123 K CB 0.090 32.607 32.500 0.028 0.000 0.913 123 K HN 0.191 nan 8.250 nan 0.000 0.502 124 P HA -0.059 nan 4.420 nan 0.000 0.301 124 P C -0.958 176.425 177.300 0.138 0.000 1.560 124 P CA 0.548 63.641 63.100 -0.012 0.000 0.784 124 P CB -0.063 31.555 31.700 -0.138 0.000 1.715 125 E N 0.757 121.021 120.200 0.108 0.000 2.165 125 E HA 0.414 4.765 4.350 0.002 0.000 0.266 125 E C -0.565 176.100 176.600 0.108 0.000 0.889 125 E CA -0.615 55.852 56.400 0.113 0.000 0.756 125 E CB 0.455 30.208 29.700 0.088 0.000 1.131 125 E HN -0.067 nan 8.360 nan 0.000 0.411 130 K N 0.421 120.793 120.400 -0.048 0.000 2.524 130 K HA 0.177 4.498 4.320 0.002 0.000 0.279 130 K C 0.458 177.060 176.600 0.002 0.000 0.993 130 K CA -0.134 56.142 56.287 -0.018 0.000 1.030 130 K CB 0.641 33.135 32.500 -0.010 0.000 0.891 130 K HN 0.632 nan 8.250 nan 0.000 0.488 131 I N 4.885 125.471 120.570 0.026 0.000 2.587 131 I HA -0.100 4.071 4.170 0.002 0.000 0.284 131 I C 1.102 177.317 176.117 0.162 0.000 1.134 131 I CA -0.156 61.195 61.300 0.085 0.000 1.410 131 I CB 0.451 38.472 38.000 0.035 0.000 1.392 131 I HN 0.847 nan 8.210 nan 0.000 0.545 132 L N 7.792 129.144 121.223 0.214 0.000 2.137 132 L HA -0.217 4.124 4.340 0.002 0.000 0.213 132 L C 1.316 178.244 176.870 0.098 0.000 1.085 132 L CA 1.891 56.797 54.840 0.109 0.000 0.760 132 L CB -0.315 41.751 42.059 0.012 0.000 0.893 132 L HN 0.660 nan 8.230 nan 0.000 0.434 133 F N 0.663 120.596 119.950 -0.028 0.000 2.722 133 F HA -0.088 4.440 4.527 0.002 0.000 0.298 133 F C 2.151 177.940 175.800 -0.019 0.000 1.175 133 F CA 1.095 59.081 58.000 -0.023 0.000 1.462 133 F CB -0.621 38.368 39.000 -0.018 0.000 1.111 133 F HN 0.488 nan 8.300 nan 0.000 0.592 134 E N -1.089 119.198 120.200 0.144 0.000 2.541 134 E HA 0.076 4.427 4.350 0.002 0.000 0.219 134 E C -0.081 176.539 176.600 0.033 0.000 0.922 134 E CA -0.277 56.168 56.400 0.074 0.000 1.095 134 E CB -0.367 29.370 29.700 0.061 0.000 1.112 134 E HN 0.316 nan 8.360 nan 0.000 0.516 135 N N 1.808 120.520 118.700 0.021 0.000 2.492 135 N HA 0.123 4.864 4.740 0.002 0.000 0.260 135 N C -0.228 175.275 175.510 -0.012 0.000 1.215 135 N CA -0.217 52.833 53.050 -0.001 0.000 0.923 135 N CB 0.930 39.410 38.487 -0.012 0.000 1.092 135 N HN 0.105 nan 8.380 nan 0.000 0.448 136 L N 1.267 122.482 121.223 -0.013 0.000 2.473 136 L HA 0.081 4.422 4.340 0.002 0.000 0.268 136 L C 0.567 177.422 176.870 -0.025 0.000 1.215 136 L CA 0.318 55.148 54.840 -0.016 0.000 0.823 136 L CB 0.350 42.401 42.059 -0.014 0.000 1.099 136 L HN 0.589 nan 8.230 nan 0.000 0.483 137 T N 1.029 115.567 114.554 -0.027 0.000 3.466 137 T HA 0.322 4.674 4.350 0.002 0.000 0.297 137 T C -2.198 172.482 174.700 -0.032 0.000 1.640 137 T CA -0.942 61.138 62.100 -0.033 0.000 1.631 137 T CB 0.394 69.239 68.868 -0.038 0.000 0.928 137 T HN 0.350 nan 8.240 nan 0.000 0.688 138 P HA 0.330 nan 4.420 nan 0.000 0.274 138 P C 0.276 177.546 177.300 -0.050 0.000 1.246 138 P CA -0.772 62.304 63.100 -0.040 0.000 0.795 138 P CB 0.732 32.410 31.700 -0.037 0.000 1.006 139 L N 1.151 122.324 121.223 -0.084 0.000 2.479 139 L HA 0.012 4.353 4.340 0.002 0.000 0.270 139 L C 0.996 177.779 176.870 -0.145 0.000 1.236 139 L CA -0.192 54.555 54.840 -0.154 0.000 0.823 139 L CB -0.132 41.769 42.059 -0.263 0.000 1.098 139 L HN 0.603 nan 8.230 nan 0.000 0.500 140 H N 0.437 119.488 119.070 -0.032 0.000 3.792 140 H HA 0.326 4.883 4.556 0.002 0.000 0.229 140 H C 0.266 175.578 175.328 -0.028 0.000 1.632 140 H CA 0.165 56.192 56.048 -0.035 0.000 1.522 140 H CB -0.175 29.565 29.762 -0.037 0.000 1.822 140 H HN 0.586 nan 8.280 nan 0.000 0.672 141 A N 3.183 125.975 122.820 -0.047 0.000 2.080 141 A HA -0.016 4.305 4.320 0.002 0.000 0.211 141 A C 2.028 179.605 177.584 -0.012 0.000 1.708 141 A CA 0.272 52.282 52.037 -0.045 0.000 0.825 141 A CB -0.594 18.363 19.000 -0.072 0.000 1.261 141 A HN 0.750 nan 8.150 nan 0.000 0.573 142 N N -0.034 118.656 118.700 -0.017 0.000 1.762 142 N HA -0.268 4.473 4.740 0.002 0.000 0.132 142 N C 0.665 176.168 175.510 -0.012 0.000 0.550 142 N CA 2.284 55.326 53.050 -0.014 0.000 0.810 142 N CB -0.527 37.951 38.487 -0.015 0.000 0.777 142 N HN 0.417 nan 8.380 nan 0.000 1.302 143 S N -0.925 114.767 115.700 -0.014 0.000 2.745 143 S HA 0.669 5.140 4.470 0.002 0.000 0.306 143 S C -0.723 173.861 174.600 -0.026 0.000 1.137 143 S CA -0.930 57.255 58.200 -0.025 0.000 0.900 143 S CB 2.101 65.274 63.200 -0.045 0.000 1.176 143 S HN 0.686 nan 8.310 nan 0.000 0.520 144 R N 0.222 120.697 120.500 -0.043 0.000 2.564 144 R HA 0.589 4.930 4.340 0.002 0.000 0.284 144 R C -2.374 173.871 176.300 -0.091 0.000 1.031 144 R CA -0.450 55.626 56.100 -0.041 0.000 0.904 144 R CB 0.278 30.576 30.300 -0.004 0.000 1.199 144 R HN 0.477 nan 8.270 nan 0.000 0.443 145 L N 4.960 126.114 121.223 -0.115 0.000 2.270 145 L HA 0.494 4.835 4.340 0.002 0.000 0.286 145 L C 0.055 176.985 176.870 0.100 0.000 1.059 145 L CA -0.218 54.533 54.840 -0.148 0.000 0.839 145 L CB 0.839 42.783 42.059 -0.191 0.000 1.221 145 L HN 0.454 nan 8.230 nan 0.000 0.431 146 R N 4.060 124.711 120.500 0.252 0.000 2.316 146 R HA 0.288 4.629 4.340 0.002 0.000 0.314 146 R C 0.110 176.518 176.300 0.181 0.000 1.069 146 R CA -0.295 55.909 56.100 0.174 0.000 0.959 146 R CB 0.631 31.010 30.300 0.131 0.000 0.987 146 R HN 0.483 nan 8.270 nan 0.000 0.446 153 S N -0.123 115.561 115.700 -0.027 0.000 2.600 153 S HA 0.669 5.140 4.470 0.002 0.000 0.300 153 S C 1.760 176.343 174.600 -0.030 0.000 1.087 153 S CA -0.042 58.142 58.200 -0.027 0.000 0.965 153 S CB 1.718 64.899 63.200 -0.032 0.000 1.089 153 S HN 0.964 nan 8.310 nan 0.000 0.496 154 T N 0.555 115.095 114.554 -0.024 0.000 2.759 154 T HA -0.367 3.984 4.350 0.002 0.000 0.247 154 T C 1.122 175.806 174.700 -0.027 0.000 1.131 154 T CA 2.228 64.315 62.100 -0.021 0.000 1.135 154 T CB -0.884 67.970 68.868 -0.024 0.000 0.825 154 T HN 0.747 nan 8.240 nan 0.000 0.483 155 E N 0.955 121.130 120.200 -0.042 0.000 2.520 155 E HA -0.058 4.294 4.350 0.002 0.000 0.201 155 E C 1.062 177.634 176.600 -0.046 0.000 1.122 155 E CA 0.393 56.764 56.400 -0.049 0.000 0.896 155 E CB -0.100 29.560 29.700 -0.066 0.000 0.891 155 E HN 0.576 nan 8.360 nan 0.000 0.533 156 D N -1.169 119.211 120.400 -0.034 0.000 2.489 156 D HA 0.020 4.662 4.640 0.002 0.000 0.231 156 D C 1.422 177.719 176.300 -0.005 0.000 1.114 156 D CA -0.176 53.809 54.000 -0.024 0.000 0.842 156 D CB 0.323 41.106 40.800 -0.028 0.000 1.133 156 D HN 0.101 nan 8.370 nan 0.000 0.506 157 L N 0.765 121.986 121.223 -0.004 0.000 2.017 157 L HA -0.127 4.214 4.340 0.002 0.000 0.208 157 L C 1.789 178.670 176.870 0.019 0.000 1.073 157 L CA 1.641 56.485 54.840 0.006 0.000 0.745 157 L CB -0.974 41.089 42.059 0.007 0.000 0.894 157 L HN 0.093 nan 8.230 nan 0.000 0.432 158 T N 0.176 114.744 114.554 0.024 0.000 2.746 158 T HA -0.159 4.193 4.350 0.002 0.000 0.267 158 T C 1.883 176.604 174.700 0.036 0.000 1.039 158 T CA 1.414 63.536 62.100 0.038 0.000 1.142 158 T CB -0.222 68.668 68.868 0.036 0.000 0.866 158 T HN 0.500 nan 8.240 nan 0.000 0.444 159 A N 1.238 124.072 122.820 0.024 0.000 1.933 159 A HA -0.084 4.237 4.320 0.002 0.000 0.218 159 A C 2.358 179.963 177.584 0.035 0.000 1.175 159 A CA 1.441 53.495 52.037 0.029 0.000 0.628 159 A CB -0.342 18.670 19.000 0.020 0.000 0.814 159 A HN 0.219 nan 8.150 nan 0.000 0.444 160 R N -0.883 119.635 120.500 0.029 0.000 2.127 160 R HA 0.082 4.424 4.340 0.002 0.000 0.217 160 R C 1.910 178.233 176.300 0.039 0.000 1.074 160 R CA 1.078 57.196 56.100 0.030 0.000 0.991 160 R CB -0.842 29.469 30.300 0.019 0.000 0.895 160 R HN 0.344 nan 8.270 nan 0.000 0.450 161 V N 0.847 120.787 119.914 0.042 0.000 2.515 161 V HA -0.173 3.948 4.120 0.002 0.000 0.250 161 V C 2.171 178.322 176.094 0.095 0.000 1.058 161 V CA 1.430 63.769 62.300 0.065 0.000 1.064 161 V CB -0.443 31.417 31.823 0.062 0.000 0.675 161 V HN 0.242 nan 8.190 nan 0.000 0.461 162 L N -0.342 120.925 121.223 0.073 0.000 2.083 162 L HA -0.178 4.164 4.340 0.002 0.000 0.209 162 L C 2.258 179.162 176.870 0.056 0.000 1.083 162 L CA 1.700 56.581 54.840 0.067 0.000 0.752 162 L CB -0.361 41.730 42.059 0.054 0.000 0.899 162 L HN 0.304 nan 8.230 nan 0.000 0.433 163 D N -0.554 119.876 120.400 0.051 0.000 2.264 163 D HA -0.113 4.528 4.640 0.002 0.000 0.208 163 D C 2.185 178.508 176.300 0.039 0.000 0.966 163 D CA 1.029 55.052 54.000 0.038 0.000 0.864 163 D CB 0.235 41.056 40.800 0.035 0.000 0.933 163 D HN 0.382 nan 8.370 nan 0.000 0.499 164 L N -0.126 121.144 121.223 0.077 0.000 2.202 164 L HA 0.076 4.417 4.340 0.002 0.000 0.205 164 L C 2.478 179.461 176.870 0.188 0.000 1.083 164 L CA 0.621 55.538 54.840 0.129 0.000 0.790 164 L CB -0.165 41.988 42.059 0.157 0.000 0.942 164 L HN -0.104 nan 8.230 nan 0.000 0.452 165 A N -0.221 122.705 122.820 0.177 0.000 1.843 165 A HA -0.024 4.297 4.320 0.002 0.000 0.213 165 A C 1.194 178.737 177.584 -0.068 0.000 1.202 165 A CA 1.349 53.398 52.037 0.021 0.000 0.607 165 A CB -0.230 18.832 19.000 0.103 0.000 0.847 165 A HN 0.404 nan 8.150 nan 0.000 0.445 166 S N -0.458 115.236 115.700 -0.010 0.000 2.461 166 S HA 0.474 4.946 4.470 0.002 0.000 0.216 166 S C -3.291 171.304 174.600 -0.010 0.000 1.201 166 S CA -1.373 56.815 58.200 -0.019 0.000 1.171 166 S CB 1.404 64.603 63.200 -0.002 0.000 1.169 166 S HN 0.172 nan 8.310 nan 0.000 0.456 167 P HA 0.178 nan 4.420 nan 0.000 0.262 167 P C -0.265 177.019 177.300 -0.027 0.000 1.199 167 P CA -0.002 63.089 63.100 -0.015 0.000 0.763 167 P CB 0.288 31.974 31.700 -0.023 0.000 0.790 168 I N 2.877 123.436 120.570 -0.019 0.000 2.471 168 I HA 0.158 4.329 4.170 0.002 0.000 0.286 168 I C 1.658 177.744 176.117 -0.051 0.000 1.079 168 I CA 0.091 61.367 61.300 -0.041 0.000 1.398 168 I CB 0.597 38.586 38.000 -0.018 0.000 1.403 168 I HN 0.377 nan 8.210 nan 0.000 0.530 169 G N 6.042 114.789 108.800 -0.088 0.000 2.504 169 G HA2 0.337 4.298 3.960 0.002 0.000 0.257 169 G HA3 0.337 4.298 3.960 0.002 0.000 0.257 169 G C -0.396 174.471 174.900 -0.055 0.000 1.451 169 G CA -0.546 44.526 45.100 -0.047 0.000 1.059 169 G HN 0.588 nan 8.290 nan 0.000 0.550 170 R N -0.768 119.717 120.500 -0.024 0.000 2.393 170 R HA 0.483 4.825 4.340 0.002 0.000 0.315 170 R C 0.293 176.582 176.300 -0.018 0.000 0.952 170 R CA 0.352 56.426 56.100 -0.044 0.000 0.842 170 R CB 0.852 31.119 30.300 -0.056 0.000 1.163 170 R HN 1.246 nan 8.270 nan 0.000 0.450 171 G N 2.849 111.625 108.800 -0.039 0.000 2.289 171 G HA2 -0.280 3.681 3.960 0.002 0.000 0.280 171 G HA3 -0.280 3.681 3.960 0.002 0.000 0.280 171 G C -0.177 174.696 174.900 -0.045 0.000 1.089 171 G CA 0.295 45.370 45.100 -0.041 0.000 0.939 171 G HN 0.599 nan 8.290 nan 0.000 0.499 172 Q N -1.278 118.473 119.800 -0.083 0.000 2.364 172 Q HA 0.741 5.083 4.340 0.002 0.000 0.204 172 Q C 0.392 176.289 176.000 -0.171 0.000 1.002 172 Q CA -1.166 54.550 55.803 -0.147 0.000 1.012 172 Q CB 1.028 29.624 28.738 -0.236 0.000 1.188 172 Q HN 0.287 nan 8.270 nan 0.000 0.522 173 R N -0.159 120.218 120.500 -0.205 0.000 2.629 173 R HA 0.378 4.719 4.340 0.002 0.000 0.275 173 R C -1.096 175.144 176.300 -0.099 0.000 1.719 173 R CA -0.124 55.807 56.100 -0.281 0.000 1.472 173 R CB 0.766 30.817 30.300 -0.415 0.000 1.237 173 R HN 0.661 nan 8.270 nan 0.000 0.589 174 G N 1.888 110.702 108.800 0.024 0.000 2.377 174 G HA2 0.441 4.403 3.960 0.002 0.000 0.299 174 G HA3 0.441 4.403 3.960 0.002 0.000 0.299 174 G C -1.248 173.831 174.900 0.297 0.000 1.150 174 G CA -0.402 44.772 45.100 0.124 0.000 0.847 174 G HN 0.361 nan 8.290 nan 0.000 0.501 175 L N 3.284 124.645 121.223 0.230 0.000 2.442 175 L HA 0.452 4.793 4.340 0.002 0.000 0.261 175 L C -0.238 176.661 176.870 0.047 0.000 1.000 175 L CA -0.551 54.394 54.840 0.174 0.000 0.882 175 L CB 1.011 43.205 42.059 0.224 0.000 1.207 175 L HN 0.472 nan 8.230 nan 0.000 0.443 176 I N 5.338 125.908 120.570 -0.001 0.000 2.460 176 I HA 0.084 4.255 4.170 0.002 0.000 0.297 176 I C -0.023 176.006 176.117 -0.147 0.000 1.139 176 I CA -0.218 61.050 61.300 -0.054 0.000 1.340 176 I CB 0.367 38.348 38.000 -0.030 0.000 1.444 176 I HN 0.214 nan 8.210 nan 0.000 0.557 177 V N 6.840 126.594 119.914 -0.267 0.000 2.415 177 V HA 0.455 4.577 4.120 0.002 0.000 0.267 177 V C 0.618 176.497 176.094 -0.358 0.000 1.042 177 V CA 0.008 62.046 62.300 -0.435 0.000 1.000 177 V CB 0.370 31.691 31.823 -0.837 0.000 1.015 177 V HN 0.825 nan 8.190 nan 0.000 0.478 178 A N 8.176 130.836 122.820 -0.267 0.000 2.517 178 A HA 0.901 5.222 4.320 0.002 0.000 0.297 178 A C -3.018 174.472 177.584 -0.156 0.000 1.050 178 A CA -1.405 50.531 52.037 -0.168 0.000 0.694 178 A CB 2.279 21.215 19.000 -0.107 0.000 1.277 178 A HN 0.550 nan 8.150 nan 0.000 0.400 179 P HA 0.485 nan 4.420 nan 0.000 0.280 179 P C -2.781 174.479 177.300 -0.067 0.000 1.272 179 P CA -1.643 61.400 63.100 -0.094 0.000 0.819 179 P CB -0.092 31.565 31.700 -0.071 0.000 1.122 180 P HA 0.020 nan 4.420 nan 0.000 0.266 180 P C -0.594 176.692 177.300 -0.023 0.000 1.195 180 P CA 0.305 63.377 63.100 -0.046 0.000 0.768 180 P CB -0.161 31.509 31.700 -0.050 0.000 0.838 181 K N 0.957 121.352 120.400 -0.008 0.000 4.361 181 K HA -0.060 4.262 4.320 0.002 0.000 0.294 181 K C 0.442 177.070 176.600 0.047 0.000 0.970 181 K CA 0.947 57.248 56.287 0.024 0.000 0.913 181 K CB -2.276 30.238 32.500 0.022 0.000 1.583 181 K HN 0.618 nan 8.250 nan 0.000 0.438 182 A N -0.776 122.080 122.820 0.061 0.000 1.999 182 A HA 0.633 4.954 4.320 0.002 0.000 0.190 182 A C 1.429 179.095 177.584 0.138 0.000 1.737 182 A CA 0.957 53.039 52.037 0.075 0.000 1.257 182 A CB 0.835 19.846 19.000 0.018 0.000 1.401 182 A HN 0.969 nan 8.150 nan 0.000 0.430 183 G N -0.420 108.440 108.800 0.099 0.000 4.040 183 G HA2 -0.020 3.942 3.960 0.002 0.000 0.192 183 G HA3 -0.020 3.942 3.960 0.002 0.000 0.192 183 G C 0.961 175.881 174.900 0.034 0.000 0.963 183 G CA 0.696 45.851 45.100 0.092 0.000 0.886 183 G HN 0.199 nan 8.290 nan 0.000 0.333 184 K N -0.020 120.388 120.400 0.013 0.000 2.200 184 K HA -0.350 3.972 4.320 0.002 0.000 0.206 184 K C 2.326 178.922 176.600 -0.006 0.000 0.782 184 K CA 3.105 59.386 56.287 -0.008 0.000 1.047 184 K CB -1.064 31.419 32.500 -0.027 0.000 0.989 184 K HN 0.394 nan 8.250 nan 0.000 0.595 185 T N 0.794 115.342 114.554 -0.010 0.000 2.652 185 T HA -0.182 4.170 4.350 0.002 0.000 0.267 185 T C 1.850 176.543 174.700 -0.012 0.000 1.039 185 T CA 1.971 64.065 62.100 -0.011 0.000 1.153 185 T CB -0.181 68.678 68.868 -0.015 0.000 0.863 185 T HN 0.292 nan 8.240 nan 0.000 0.428 186 M N 0.326 119.915 119.600 -0.018 0.000 2.229 186 M HA 0.113 4.594 4.480 0.002 0.000 0.264 186 M C 2.051 178.342 176.300 -0.014 0.000 1.063 186 M CA 1.092 56.373 55.300 -0.030 0.000 1.114 186 M CB -0.199 32.363 32.600 -0.062 0.000 1.387 186 M HN 0.181 nan 8.290 nan 0.000 0.420 187 L N -0.103 121.123 121.223 0.004 0.000 2.017 187 L HA -0.229 4.113 4.340 0.002 0.000 0.208 187 L C 2.063 178.941 176.870 0.013 0.000 1.073 187 L CA 1.492 56.341 54.840 0.016 0.000 0.745 187 L CB -0.310 41.765 42.059 0.026 0.000 0.894 187 L HN 0.379 nan 8.230 nan 0.000 0.432 188 L N -0.900 120.328 121.223 0.010 0.000 2.141 188 L HA -0.229 4.112 4.340 0.002 0.000 0.209 188 L C 2.586 179.463 176.870 0.012 0.000 1.094 188 L CA 1.003 55.851 54.840 0.014 0.000 0.763 188 L CB -0.353 41.713 42.059 0.012 0.000 0.908 188 L HN 0.357 nan 8.230 nan 0.000 0.437 189 Q N -0.416 119.386 119.800 0.002 0.000 2.079 189 Q HA -0.209 4.133 4.340 0.002 0.000 0.200 189 Q C 2.091 178.088 176.000 -0.006 0.000 0.974 189 Q CA 1.452 57.253 55.803 -0.004 0.000 0.840 189 Q CB -0.214 28.515 28.738 -0.016 0.000 0.898 189 Q HN 0.476 nan 8.270 nan 0.000 0.430 190 N N 1.125 119.821 118.700 -0.007 0.000 2.084 190 N HA -0.172 4.570 4.740 0.002 0.000 0.190 190 N C 1.721 177.235 175.510 0.007 0.000 1.030 190 N CA 1.254 54.300 53.050 -0.008 0.000 0.849 190 N CB -0.059 38.425 38.487 -0.004 0.000 1.012 190 N HN 0.230 nan 8.380 nan 0.000 0.423 191 I N 1.255 121.837 120.570 0.020 0.000 2.286 191 I HA -0.194 3.977 4.170 0.002 0.000 0.248 191 I C 2.562 178.704 176.117 0.042 0.000 1.115 191 I CA 0.986 62.307 61.300 0.035 0.000 1.392 191 I CB -0.342 37.681 38.000 0.038 0.000 1.065 191 I HN 0.134 nan 8.210 nan 0.000 0.418 192 A N 0.138 122.978 122.820 0.032 0.000 1.933 192 A HA -0.262 4.059 4.320 0.002 0.000 0.218 192 A C 2.247 179.853 177.584 0.037 0.000 1.175 192 A CA 1.647 53.706 52.037 0.036 0.000 0.628 192 A CB -0.518 18.498 19.000 0.027 0.000 0.814 192 A HN 0.371 nan 8.150 nan 0.000 0.444 193 Q N -0.153 119.657 119.800 0.017 0.000 2.020 193 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 193 Q C 2.528 178.554 176.000 0.042 0.000 0.982 193 Q CA 2.127 57.931 55.803 0.002 0.000 0.838 193 Q CB -0.275 28.433 28.738 -0.050 0.000 0.899 193 Q HN 0.641 nan 8.270 nan 0.000 0.423 194 S N 0.169 115.898 115.700 0.049 0.000 2.353 194 S HA -0.176 4.296 4.470 0.002 0.000 0.222 194 S C 1.896 176.578 174.600 0.137 0.000 1.035 194 S CA 1.376 59.634 58.200 0.097 0.000 1.025 194 S CB -0.396 62.853 63.200 0.082 0.000 0.902 194 S HN 0.306 nan 8.310 nan 0.000 0.440 195 I N 1.570 122.219 120.570 0.131 0.000 2.179 195 I HA -0.168 4.004 4.170 0.002 0.000 0.242 195 I C 2.013 178.207 176.117 0.129 0.000 1.088 195 I CA 1.144 62.541 61.300 0.161 0.000 1.357 195 I CB -0.347 37.725 38.000 0.120 0.000 1.051 195 I HN 0.233 nan 8.210 nan 0.000 0.409 196 A N -1.585 121.300 122.820 0.108 0.000 2.416 196 A HA 0.007 4.328 4.320 0.002 0.000 0.252 196 A C 1.114 178.787 177.584 0.149 0.000 1.353 196 A CA 0.368 52.462 52.037 0.096 0.000 0.996 196 A CB -0.630 18.413 19.000 0.072 0.000 0.961 196 A HN 0.589 nan 8.150 nan 0.000 0.523 197 Y N -1.500 118.779 120.300 -0.035 0.000 3.032 197 Y HA 0.106 4.658 4.550 0.002 0.000 0.232 197 Y C 1.396 177.222 175.900 -0.125 0.000 1.099 197 Y CA 0.696 58.759 58.100 -0.063 0.000 1.328 197 Y CB 0.029 38.457 38.460 -0.053 0.000 1.432 197 Y HN 0.290 nan 8.280 nan 0.000 0.433 198 N N -0.361 118.227 118.700 -0.186 0.000 2.250 198 N HA -0.001 4.740 4.740 0.002 0.000 0.181 198 N C -0.431 174.644 175.510 -0.725 0.000 1.017 198 N CA 1.425 54.152 53.050 -0.539 0.000 0.866 198 N CB 0.048 38.160 38.487 -0.625 0.000 0.985 198 N HN 0.347 nan 8.380 nan 0.000 0.429 199 H N -1.475 117.581 119.070 -0.023 0.000 2.429 199 H HA 0.265 4.822 4.556 0.002 0.000 0.231 199 H C -2.162 173.155 175.328 -0.018 0.000 1.416 199 H CA -1.363 54.671 56.048 -0.025 0.000 1.443 199 H CB 1.196 30.952 29.762 -0.010 0.000 1.591 199 H HN 0.137 nan 8.280 nan 0.000 0.507 200 P HA -0.092 nan 4.420 nan 0.000 0.234 200 P C 1.248 178.556 177.300 0.013 0.000 1.167 200 P CA 0.803 63.912 63.100 0.016 0.000 0.763 200 P CB 0.251 31.939 31.700 -0.021 0.000 0.835 201 D N -1.896 118.520 120.400 0.027 0.000 2.349 201 D HA -0.033 4.609 4.640 0.002 0.000 0.224 201 D C -0.310 175.998 176.300 0.014 0.000 1.029 201 D CA -0.019 53.987 54.000 0.011 0.000 0.879 201 D CB -0.540 40.267 40.800 0.012 0.000 0.906 201 D HN 0.071 nan 8.370 nan 0.000 0.528 202 C N 0.977 120.296 119.300 0.032 0.000 2.355 202 C HA 0.405 4.866 4.460 0.002 0.000 0.332 202 C C 0.425 175.427 174.990 0.019 0.000 1.255 202 C CA -0.918 58.113 59.018 0.023 0.000 1.792 202 C CB 1.648 29.406 27.740 0.029 0.000 2.300 202 C HN 0.081 nan 8.230 nan 0.000 0.515 203 V N 4.958 124.880 119.914 0.014 0.000 2.421 203 V HA 0.108 4.230 4.120 0.002 0.000 0.271 203 V C 0.064 176.178 176.094 0.033 0.000 1.031 203 V CA 0.070 62.382 62.300 0.020 0.000 1.032 203 V CB 0.208 32.048 31.823 0.028 0.000 1.009 203 V HN 0.614 nan 8.190 nan 0.000 0.477 204 L N 7.669 128.915 121.223 0.038 0.000 2.272 204 L HA 0.647 4.989 4.340 0.002 0.000 0.289 204 L C -0.256 176.648 176.870 0.058 0.000 1.032 204 L CA 0.215 55.084 54.840 0.048 0.000 0.810 204 L CB 1.073 43.161 42.059 0.049 0.000 1.205 204 L HN 0.614 nan 8.230 nan 0.000 0.422 205 M N 5.475 125.116 119.600 0.068 0.000 2.263 205 M HA 0.469 4.950 4.480 0.002 0.000 0.295 205 M C -1.302 175.052 176.300 0.091 0.000 1.028 205 M CA -0.753 54.599 55.300 0.086 0.000 0.921 205 M CB 2.269 34.931 32.600 0.104 0.000 1.601 205 M HN 0.218 nan 8.290 nan 0.000 0.440 206 V N 4.159 124.125 119.914 0.086 0.000 2.398 206 V HA 0.475 4.597 4.120 0.002 0.000 0.286 206 V C -0.887 175.263 176.094 0.094 0.000 1.026 206 V CA -0.701 61.648 62.300 0.081 0.000 0.868 206 V CB 1.825 33.682 31.823 0.058 0.000 0.982 206 V HN 0.652 nan 8.190 nan 0.000 0.443 207 L N 7.166 128.451 121.223 0.103 0.000 2.353 207 L HA 0.584 4.925 4.340 0.002 0.000 0.270 207 L C -0.666 176.239 176.870 0.058 0.000 1.003 207 L CA 0.068 54.971 54.840 0.106 0.000 0.862 207 L CB 1.010 43.167 42.059 0.162 0.000 1.221 207 L HN 0.535 nan 8.230 nan 0.000 0.430 208 L N 5.614 126.865 121.223 0.048 0.000 2.305 208 L HA 0.370 4.712 4.340 0.002 0.000 0.281 208 L C 0.757 177.641 176.870 0.023 0.000 1.085 208 L CA -0.316 54.538 54.840 0.023 0.000 0.813 208 L CB 1.170 43.246 42.059 0.029 0.000 1.157 208 L HN 0.556 nan 8.230 nan 0.000 0.436 209 I N 1.109 121.663 120.570 -0.026 0.000 4.139 209 I HA 0.109 4.280 4.170 0.002 0.000 0.335 209 I C 0.444 176.481 176.117 -0.133 0.000 1.327 209 I CA 0.876 62.143 61.300 -0.055 0.000 1.112 209 I CB 0.149 38.062 38.000 -0.146 0.000 1.058 209 I HN 0.718 nan 8.210 nan 0.000 0.396 210 D N 0.507 120.862 120.400 -0.075 0.000 2.848 210 D HA 0.050 4.691 4.640 0.002 0.000 0.303 210 D C 0.305 176.655 176.300 0.083 0.000 1.665 210 D CA 0.078 54.057 54.000 -0.035 0.000 0.807 210 D CB 1.415 42.118 40.800 -0.161 0.000 1.288 210 D HN 0.029 nan 8.370 nan 0.000 0.441 211 E N 0.637 120.887 120.200 0.084 0.000 2.409 211 E HA 0.232 4.583 4.350 0.002 0.000 0.257 211 E C -0.022 176.693 176.600 0.192 0.000 1.150 211 E CA -0.006 56.448 56.400 0.090 0.000 0.942 211 E CB 0.698 30.432 29.700 0.055 0.000 0.979 211 E HN -0.061 nan 8.360 nan 0.000 0.447 212 R N 3.249 123.848 120.500 0.164 0.000 2.490 212 R HA 0.179 4.521 4.340 0.002 0.000 0.278 212 R C -1.655 174.735 176.300 0.150 0.000 1.069 212 R CA -1.139 55.107 56.100 0.243 0.000 1.080 212 R CB 0.101 30.484 30.300 0.138 0.000 1.030 212 R HN 0.474 nan 8.270 nan 0.000 0.491 213 P HA -0.260 nan 4.420 nan 0.000 0.215 213 P C 0.712 178.039 177.300 0.045 0.000 1.157 213 P CA 1.359 64.494 63.100 0.058 0.000 0.874 213 P CB 0.157 31.877 31.700 0.034 0.000 0.790 214 E N 0.128 120.359 120.200 0.052 0.000 2.338 214 E HA -0.208 4.143 4.350 0.002 0.000 0.197 214 E C 1.537 178.151 176.600 0.023 0.000 1.007 214 E CA 1.278 57.696 56.400 0.031 0.000 0.849 214 E CB -0.505 29.213 29.700 0.029 0.000 0.774 214 E HN 0.241 nan 8.360 nan 0.000 0.506 215 E N 0.426 120.645 120.200 0.031 0.000 2.415 215 E HA 0.057 4.409 4.350 0.002 0.000 0.197 215 E C 1.843 178.455 176.600 0.020 0.000 1.007 215 E CA 0.215 56.627 56.400 0.021 0.000 0.890 215 E CB 0.326 30.039 29.700 0.021 0.000 0.891 215 E HN 0.087 nan 8.360 nan 0.000 0.496 216 V N 0.502 120.432 119.914 0.026 0.000 2.323 216 V HA -0.210 3.912 4.120 0.002 0.000 0.244 216 V C 2.436 178.538 176.094 0.012 0.000 1.041 216 V CA 2.157 64.470 62.300 0.022 0.000 1.025 216 V CB -0.818 31.020 31.823 0.024 0.000 0.656 216 V HN 0.534 nan 8.190 nan 0.000 0.451 217 T N -1.681 112.878 114.554 0.008 0.000 2.915 217 T HA -0.234 4.117 4.350 0.002 0.000 0.269 217 T C 1.690 176.390 174.700 0.001 0.000 1.071 217 T CA 1.733 63.835 62.100 0.002 0.000 1.132 217 T CB -0.240 68.628 68.868 -0.000 0.000 0.878 217 T HN 0.617 nan 8.240 nan 0.000 0.479 218 E N 0.404 120.605 120.200 0.002 0.000 2.028 218 E HA -0.122 4.229 4.350 0.002 0.000 0.191 218 E C 2.182 178.781 176.600 -0.001 0.000 0.988 218 E CA 1.002 57.401 56.400 -0.002 0.000 0.799 218 E CB -0.242 29.455 29.700 -0.005 0.000 0.755 218 E HN 0.371 nan 8.360 nan 0.000 0.447 219 M N 0.893 120.495 119.600 0.003 0.000 2.202 219 M HA -0.196 4.285 4.480 0.002 0.000 0.262 219 M C 2.070 178.375 176.300 0.008 0.000 1.063 219 M CA 1.635 56.939 55.300 0.007 0.000 1.097 219 M CB -0.131 32.477 32.600 0.012 0.000 1.382 219 M HN 0.099 nan 8.290 nan 0.000 0.413 220 Q N 0.004 119.808 119.800 0.006 0.000 2.046 220 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 220 Q C 0.579 176.580 176.000 0.002 0.000 0.975 220 Q CA 1.507 57.312 55.803 0.004 0.000 0.836 220 Q CB 0.111 28.849 28.738 -0.000 0.000 0.896 220 Q HN 0.420 nan 8.270 nan 0.000 0.428 221 R N -0.177 120.322 120.500 -0.001 0.000 4.394 221 R HA 0.259 4.601 4.340 0.002 0.000 0.257 221 R C 0.127 176.424 176.300 -0.005 0.000 1.727 221 R CA 0.017 56.115 56.100 -0.003 0.000 1.497 221 R CB 0.279 30.576 30.300 -0.005 0.000 1.406 221 R HN 0.244 nan 8.270 nan 0.000 0.745 222 L N -1.784 119.438 121.223 -0.002 0.000 2.598 222 L HA 0.132 4.473 4.340 0.002 0.000 0.284 222 L C -0.555 176.315 176.870 0.000 0.000 1.073 222 L CA 0.059 54.896 54.840 -0.005 0.000 1.361 222 L CB 0.998 43.052 42.059 -0.009 0.000 2.544 222 L HN -0.066 nan 8.230 nan 0.000 0.561 223 V N 1.877 121.795 119.914 0.007 0.000 2.461 223 V HA 0.115 4.237 4.120 0.002 0.000 0.275 223 V C 0.461 176.566 176.094 0.018 0.000 1.047 223 V CA -0.212 62.097 62.300 0.015 0.000 0.955 223 V CB 1.108 32.945 31.823 0.022 0.000 0.988 223 V HN 0.121 nan 8.190 nan 0.000 0.471 224 K N 4.060 124.473 120.400 0.022 0.000 2.155 224 K HA 0.486 4.807 4.320 0.002 0.000 0.240 224 K C 0.541 177.157 176.600 0.026 0.000 1.193 224 K CA 0.430 56.731 56.287 0.023 0.000 1.104 224 K CB -0.291 32.227 32.500 0.030 0.000 1.558 224 K HN 1.005 nan 8.250 nan 0.000 0.313 225 G N 1.551 110.366 108.800 0.024 0.000 2.586 225 G HA2 0.004 3.966 3.960 0.002 0.000 0.105 225 G HA3 0.004 3.966 3.960 0.002 0.000 0.105 225 G C -1.563 173.356 174.900 0.032 0.000 1.129 225 G CA -0.575 44.542 45.100 0.028 0.000 1.127 225 G HN 0.353 nan 8.290 nan 0.000 0.532 226 E N -0.029 120.198 120.200 0.045 0.000 2.185 226 E HA 0.560 4.912 4.350 0.002 0.000 0.261 226 E C -1.379 175.256 176.600 0.058 0.000 0.879 226 E CA -0.488 55.943 56.400 0.052 0.000 0.756 226 E CB 2.046 31.793 29.700 0.078 0.000 1.152 226 E HN 0.232 nan 8.360 nan 0.000 0.416 227 V N 5.308 125.246 119.914 0.040 0.000 2.328 227 V HA 0.298 4.419 4.120 0.002 0.000 0.278 227 V C -0.363 175.755 176.094 0.039 0.000 1.021 227 V CA -0.658 61.668 62.300 0.043 0.000 0.838 227 V CB 1.407 33.248 31.823 0.028 0.000 0.999 227 V HN 0.461 nan 8.190 nan 0.000 0.447 228 V N 4.507 124.464 119.914 0.072 0.000 2.409 228 V HA 0.906 5.028 4.120 0.002 0.000 0.291 228 V C 0.197 176.344 176.094 0.088 0.000 1.020 228 V CA -0.271 62.079 62.300 0.083 0.000 0.848 228 V CB 1.573 33.509 31.823 0.188 0.000 0.990 228 V HN 0.972 nan 8.190 nan 0.000 0.430 229 A N 3.699 126.557 122.820 0.063 0.000 2.549 229 A HA 0.896 5.218 4.320 0.002 0.000 0.297 229 A C -0.387 177.232 177.584 0.059 0.000 1.061 229 A CA -0.478 51.597 52.037 0.063 0.000 0.690 229 A CB 2.135 21.163 19.000 0.047 0.000 1.287 229 A HN 1.001 nan 8.150 nan 0.000 0.402 230 S N 0.724 116.476 115.700 0.086 0.000 2.473 230 S HA 0.717 5.188 4.470 0.002 0.000 0.307 230 S C 0.271 174.944 174.600 0.121 0.000 1.094 230 S CA 0.147 58.397 58.200 0.083 0.000 1.070 230 S CB 1.109 64.373 63.200 0.106 0.000 1.019 230 S HN 1.704 nan 8.310 nan 0.000 0.480 231 T N 0.016 114.603 114.554 0.055 0.000 2.726 231 T HA 0.299 4.650 4.350 0.002 0.000 0.294 231 T C 0.917 175.698 174.700 0.134 0.000 1.013 231 T CA -0.478 61.655 62.100 0.055 0.000 0.996 231 T CB -0.185 68.628 68.868 -0.092 0.000 1.016 231 T HN 0.900 nan 8.240 nan 0.000 0.529 232 F N -0.550 119.450 119.950 0.084 0.000 2.771 232 F HA 0.213 4.741 4.527 0.002 0.000 0.299 232 F C 1.230 177.081 175.800 0.085 0.000 1.177 232 F CA -0.067 57.990 58.000 0.096 0.000 1.450 232 F CB -0.722 38.296 39.000 0.031 0.000 1.114 232 F HN 0.357 nan 8.300 nan 0.000 0.587 233 D N 0.664 120.798 120.400 -0.444 0.000 2.149 233 D HA -0.082 4.560 4.640 0.002 0.000 0.206 233 D C 0.632 176.834 176.300 -0.163 0.000 0.967 233 D CA 0.561 54.358 54.000 -0.339 0.000 0.848 233 D CB -0.488 40.070 40.800 -0.403 0.000 0.998 233 D HN 0.446 nan 8.370 nan 0.000 0.474 234 E N 2.289 122.382 120.200 -0.179 0.000 2.568 234 E HA 0.021 4.373 4.350 0.002 0.000 0.262 234 E C -2.190 174.221 176.600 -0.316 0.000 0.961 234 E CA -0.912 55.348 56.400 -0.233 0.000 0.945 234 E CB 0.066 29.608 29.700 -0.265 0.000 0.924 234 E HN 0.072 nan 8.360 nan 0.000 0.467 235 P HA -0.111 nan 4.420 nan 0.000 0.270 235 P C 0.142 177.280 177.300 -0.270 0.000 1.221 235 P CA 0.221 63.212 63.100 -0.182 0.000 0.788 235 P CB 0.521 32.147 31.700 -0.125 0.000 0.904 236 A N 1.524 124.305 122.820 -0.066 0.000 1.972 236 A HA -0.169 4.153 4.320 0.002 0.000 0.219 236 A C 2.106 179.664 177.584 -0.044 0.000 1.169 236 A CA 2.098 54.171 52.037 0.059 0.000 0.635 236 A CB -1.690 17.356 19.000 0.077 0.000 0.810 236 A HN 0.619 nan 8.150 nan 0.000 0.446 237 S N -0.373 115.279 115.700 -0.079 0.000 2.402 237 S HA -0.166 4.306 4.470 0.002 0.000 0.229 237 S C 1.929 176.459 174.600 -0.116 0.000 1.021 237 S CA 1.320 59.471 58.200 -0.082 0.000 0.974 237 S CB -0.299 62.867 63.200 -0.056 0.000 0.800 237 S HN 0.472 nan 8.310 nan 0.000 0.484 238 R N 1.241 121.631 120.500 -0.183 0.000 2.115 238 R HA 0.031 4.372 4.340 0.002 0.000 0.226 238 R C 2.086 178.272 176.300 -0.190 0.000 1.100 238 R CA 1.404 57.384 56.100 -0.200 0.000 0.980 238 R CB -1.008 29.138 30.300 -0.257 0.000 0.875 238 R HN 0.585 nan 8.270 nan 0.000 0.445 239 H N -0.655 118.359 119.070 -0.092 0.000 2.353 239 H HA -0.037 4.521 4.556 0.002 0.000 0.300 239 H C 1.944 177.164 175.328 -0.180 0.000 1.090 239 H CA 1.819 57.795 56.048 -0.119 0.000 1.327 239 H CB -0.251 29.429 29.762 -0.136 0.000 1.383 239 H HN 0.042 nan 8.280 nan 0.000 0.508 240 V N 1.268 121.097 119.914 -0.142 0.000 2.427 240 V HA -0.184 3.937 4.120 0.002 0.000 0.248 240 V C 2.663 178.705 176.094 -0.087 0.000 1.051 240 V CA 1.412 63.547 62.300 -0.275 0.000 1.048 240 V CB -0.397 31.206 31.823 -0.367 0.000 0.666 240 V HN 0.360 nan 8.190 nan 0.000 0.456 241 Q N 0.350 120.114 119.800 -0.059 0.000 2.124 241 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 241 Q C 2.250 178.250 176.000 0.001 0.000 0.977 241 Q CA 2.370 58.158 55.803 -0.025 0.000 0.850 241 Q CB -0.068 28.649 28.738 -0.034 0.000 0.901 241 Q HN 0.717 nan 8.270 nan 0.000 0.429 242 V N -2.444 117.488 119.914 0.030 0.000 2.649 242 V HA 0.112 4.233 4.120 0.002 0.000 0.248 242 V C 2.273 178.425 176.094 0.097 0.000 1.054 242 V CA 1.247 63.598 62.300 0.086 0.000 1.073 242 V CB -1.152 30.756 31.823 0.142 0.000 0.699 242 V HN 0.233 nan 8.190 nan 0.000 0.463 243 A N 0.410 123.288 122.820 0.097 0.000 1.930 243 A HA -0.144 4.177 4.320 0.002 0.000 0.217 243 A C 2.087 179.863 177.584 0.320 0.000 1.175 243 A CA 1.906 54.064 52.037 0.202 0.000 0.627 243 A CB -0.508 18.527 19.000 0.059 0.000 0.815 243 A HN 0.557 nan 8.150 nan 0.000 0.443 244 E N -0.899 119.411 120.200 0.184 0.000 2.072 244 E HA -0.086 4.265 4.350 0.002 0.000 0.190 244 E C 2.117 178.742 176.600 0.041 0.000 0.982 244 E CA 1.095 57.585 56.400 0.150 0.000 0.803 244 E CB -0.199 29.566 29.700 0.107 0.000 0.755 244 E HN 0.429 nan 8.360 nan 0.000 0.453 245 M N -0.179 119.380 119.600 -0.069 0.000 2.086 245 M HA -0.116 4.366 4.480 0.002 0.000 0.261 245 M C 2.232 178.396 176.300 -0.226 0.000 1.067 245 M CA 1.065 56.197 55.300 -0.279 0.000 1.116 245 M CB -0.794 31.401 32.600 -0.674 0.000 1.348 245 M HN 0.055 nan 8.290 nan 0.000 0.407 246 V N 0.143 120.014 119.914 -0.072 0.000 2.343 246 V HA -0.235 3.887 4.120 0.002 0.000 0.247 246 V C 2.463 178.576 176.094 0.032 0.000 1.051 246 V CA 1.271 63.603 62.300 0.052 0.000 1.036 246 V CB -0.492 31.445 31.823 0.188 0.000 0.654 246 V HN 0.340 nan 8.190 nan 0.000 0.451 247 I N -0.057 120.530 120.570 0.029 0.000 2.233 247 I HA -0.082 4.089 4.170 0.002 0.000 0.243 247 I C 2.514 178.585 176.117 -0.076 0.000 1.093 247 I CA 1.506 62.728 61.300 -0.130 0.000 1.380 247 I CB -0.628 37.188 38.000 -0.306 0.000 1.067 247 I HN 0.356 nan 8.210 nan 0.000 0.413 248 E N 0.391 120.585 120.200 -0.010 0.000 2.268 248 E HA -0.227 4.124 4.350 0.002 0.000 0.195 248 E C 1.982 178.594 176.600 0.021 0.000 0.995 248 E CA 0.597 57.016 56.400 0.032 0.000 0.836 248 E CB -0.113 29.618 29.700 0.051 0.000 0.763 248 E HN 0.485 nan 8.360 nan 0.000 0.491 249 K N 0.625 121.023 120.400 -0.005 0.000 2.076 249 K HA 0.013 4.335 4.320 0.002 0.000 0.204 249 K C 2.065 178.691 176.600 0.044 0.000 1.051 249 K CA 0.874 57.174 56.287 0.021 0.000 0.949 249 K CB 0.054 32.565 32.500 0.019 0.000 0.726 249 K HN 0.026 nan 8.250 nan 0.000 0.443 250 A N 1.647 124.476 122.820 0.014 0.000 1.898 250 A HA -0.152 4.169 4.320 0.002 0.000 0.216 250 A C 1.863 179.440 177.584 -0.012 0.000 1.181 250 A CA 1.479 53.517 52.037 0.002 0.000 0.620 250 A CB -0.307 18.666 19.000 -0.045 0.000 0.819 250 A HN 0.280 nan 8.150 nan 0.000 0.442 251 K N -0.961 119.419 120.400 -0.033 0.000 2.103 251 K HA -0.159 4.163 4.320 0.002 0.000 0.207 251 K C 2.276 178.894 176.600 0.031 0.000 1.048 251 K CA 1.619 57.889 56.287 -0.029 0.000 0.930 251 K CB -0.120 32.367 32.500 -0.020 0.000 0.716 251 K HN 0.282 nan 8.250 nan 0.000 0.444 252 R N 0.495 121.031 120.500 0.060 0.000 2.115 252 R HA 0.037 4.379 4.340 0.002 0.000 0.226 252 R C 1.949 178.327 176.300 0.131 0.000 1.100 252 R CA 0.644 56.797 56.100 0.087 0.000 0.980 252 R CB -0.060 30.295 30.300 0.092 0.000 0.875 252 R HN 0.071 nan 8.270 nan 0.000 0.445 253 L N -0.073 121.225 121.223 0.126 0.000 2.217 253 L HA -0.065 4.277 4.340 0.002 0.000 0.211 253 L C 1.883 178.822 176.870 0.115 0.000 1.107 253 L CA 1.242 56.176 54.840 0.156 0.000 0.783 253 L CB -0.522 41.612 42.059 0.124 0.000 0.919 253 L HN 0.099 nan 8.230 nan 0.000 0.442 254 V N -0.216 119.732 119.914 0.056 0.000 2.548 254 V HA -0.213 3.908 4.120 0.002 0.000 0.249 254 V C 2.261 178.366 176.094 0.018 0.000 1.055 254 V CA 1.130 63.445 62.300 0.024 0.000 1.065 254 V CB -0.422 31.392 31.823 -0.015 0.000 0.681 254 V HN 0.456 nan 8.190 nan 0.000 0.462 255 E N -0.797 119.405 120.200 0.004 0.000 2.265 255 E HA -0.175 4.176 4.350 0.002 0.000 0.196 255 E C 1.317 177.822 176.600 -0.159 0.000 0.996 255 E CA 0.798 57.153 56.400 -0.075 0.000 0.832 255 E CB -0.106 29.530 29.700 -0.106 0.000 0.756 255 E HN 0.666 nan 8.360 nan 0.000 0.491 256 H N -0.040 119.054 119.070 0.040 0.000 2.524 256 H HA 0.191 4.749 4.556 0.002 0.000 0.299 256 H C 0.167 175.513 175.328 0.030 0.000 1.074 256 H CA 0.179 56.253 56.048 0.043 0.000 1.115 256 H CB 0.437 30.240 29.762 0.068 0.000 1.522 256 H HN -0.007 nan 8.280 nan 0.000 0.543 257 K N -0.372 120.081 120.400 0.089 0.000 3.529 257 K HA -0.202 4.119 4.320 0.002 0.000 0.313 257 K C 0.272 176.900 176.600 0.047 0.000 1.316 257 K CA 0.801 57.120 56.287 0.053 0.000 0.988 257 K CB -0.743 31.786 32.500 0.049 0.000 1.252 257 K HN 0.302 nan 8.250 nan 0.000 0.438 258 K N 1.349 121.789 120.400 0.067 0.000 2.168 258 K HA 0.110 4.431 4.320 0.002 0.000 0.258 258 K C -0.392 176.221 176.600 0.022 0.000 1.010 258 K CA -0.183 56.129 56.287 0.042 0.000 0.929 258 K CB 0.496 33.027 32.500 0.052 0.000 0.998 258 K HN 0.043 nan 8.250 nan 0.000 0.479 259 D N 1.959 122.363 120.400 0.008 0.000 2.392 259 D HA 0.194 4.836 4.640 0.002 0.000 0.228 259 D C -0.591 175.707 176.300 -0.003 0.000 1.074 259 D CA -0.319 53.677 54.000 -0.006 0.000 0.838 259 D CB 1.492 42.279 40.800 -0.021 0.000 1.067 259 D HN 0.033 nan 8.370 nan 0.000 0.511 260 V N 2.860 122.772 119.914 -0.004 0.000 2.483 260 V HA 0.496 4.617 4.120 0.002 0.000 0.295 260 V C 0.409 176.501 176.094 -0.004 0.000 1.035 260 V CA -0.808 61.494 62.300 0.003 0.000 0.896 260 V CB 1.676 33.503 31.823 0.006 0.000 0.986 260 V HN 0.338 nan 8.190 nan 0.000 0.447 261 I N 5.109 125.687 120.570 0.012 0.000 2.410 261 I HA 0.478 4.649 4.170 0.002 0.000 0.286 261 I C -0.629 175.513 176.117 0.042 0.000 1.009 261 I CA -0.221 61.090 61.300 0.018 0.000 1.111 261 I CB 1.749 39.762 38.000 0.022 0.000 1.262 261 I HN 0.438 nan 8.210 nan 0.000 0.443 262 I N 7.057 127.658 120.570 0.052 0.000 2.330 262 I HA 0.290 4.462 4.170 0.002 0.000 0.286 262 I C -0.310 175.880 176.117 0.121 0.000 1.025 262 I CA -0.446 60.912 61.300 0.097 0.000 1.197 262 I CB 0.864 38.934 38.000 0.116 0.000 1.358 262 I HN 0.351 nan 8.210 nan 0.000 0.467 263 L N 7.176 128.461 121.223 0.104 0.000 2.342 263 L HA 0.255 4.597 4.340 0.002 0.000 0.285 263 L C -0.393 176.540 176.870 0.105 0.000 1.095 263 L CA -0.366 54.531 54.840 0.095 0.000 0.843 263 L CB 0.660 42.759 42.059 0.067 0.000 1.201 263 L HN 0.467 nan 8.230 nan 0.000 0.445 264 L N 4.260 125.554 121.223 0.119 0.000 2.265 264 L HA 0.378 4.719 4.340 0.002 0.000 0.289 264 L C -0.158 176.717 176.870 0.007 0.000 1.033 264 L CA 0.075 54.967 54.840 0.087 0.000 0.814 264 L CB 1.203 43.346 42.059 0.141 0.000 1.203 264 L HN 0.395 nan 8.230 nan 0.000 0.423 265 D N 3.434 123.824 120.400 -0.017 0.000 2.264 265 D HA 0.275 4.916 4.640 0.002 0.000 0.250 265 D C -0.462 175.775 176.300 -0.104 0.000 1.113 265 D CA 0.599 54.568 54.000 -0.052 0.000 0.871 265 D CB 1.067 41.847 40.800 -0.032 0.000 1.167 265 D HN 0.824 nan 8.370 nan 0.000 0.447 266 S N 2.486 118.104 115.700 -0.135 0.000 3.432 266 S HA -0.251 4.220 4.470 0.002 0.000 0.521 266 S C 0.767 175.216 174.600 -0.253 0.000 0.696 266 S CA 0.075 58.164 58.200 -0.184 0.000 1.382 266 S CB -1.727 61.375 63.200 -0.163 0.000 0.981 266 S HN 0.592 nan 8.310 nan 0.000 0.813 267 I N 2.103 122.470 120.570 -0.338 0.000 2.761 267 I HA -0.012 4.159 4.170 0.002 0.000 0.261 267 I C 2.106 177.949 176.117 -0.456 0.000 1.198 267 I CA 1.996 62.993 61.300 -0.505 0.000 1.482 267 I CB -0.313 37.198 38.000 -0.815 0.000 1.100 267 I HN 0.796 nan 8.210 nan 0.000 0.445 268 T N 0.838 115.194 114.554 -0.329 0.000 2.701 268 T HA -0.087 4.264 4.350 0.002 0.000 0.263 268 T C 1.981 176.591 174.700 -0.150 0.000 1.040 268 T CA 1.077 63.052 62.100 -0.209 0.000 1.147 268 T CB -0.156 68.619 68.868 -0.155 0.000 0.865 268 T HN 0.216 nan 8.240 nan 0.000 0.426 269 R N 0.828 121.227 120.500 -0.169 0.000 2.189 269 R HA 0.137 4.479 4.340 0.002 0.000 0.223 269 R C 2.285 178.469 176.300 -0.192 0.000 1.092 269 R CA 0.417 56.413 56.100 -0.173 0.000 0.989 269 R CB -1.067 29.111 30.300 -0.204 0.000 0.876 269 R HN 0.305 nan 8.270 nan 0.000 0.457 270 L N 0.822 121.931 121.223 -0.190 0.000 2.027 270 L HA -0.032 4.309 4.340 0.002 0.000 0.206 270 L C 2.165 179.065 176.870 0.050 0.000 1.074 270 L CA 2.015 56.769 54.840 -0.144 0.000 0.745 270 L CB -0.722 41.208 42.059 -0.215 0.000 0.898 270 L HN 0.123 nan 8.230 nan 0.000 0.433 271 A N -0.857 121.997 122.820 0.057 0.000 1.969 271 A HA -0.160 4.162 4.320 0.002 0.000 0.218 271 A C 2.452 180.120 177.584 0.140 0.000 1.169 271 A CA 1.297 53.445 52.037 0.184 0.000 0.635 271 A CB -0.549 18.548 19.000 0.161 0.000 0.810 271 A HN 0.444 nan 8.150 nan 0.000 0.445 272 R N -0.646 119.879 120.500 0.040 0.000 2.120 272 R HA -0.097 4.245 4.340 0.002 0.000 0.234 272 R C 2.381 178.696 176.300 0.025 0.000 1.123 272 R CA 1.170 57.284 56.100 0.023 0.000 0.975 272 R CB -0.326 29.959 30.300 -0.025 0.000 0.866 272 R HN 0.531 nan 8.270 nan 0.000 0.446 273 A N -0.209 122.602 122.820 -0.016 0.000 1.897 273 A HA -0.147 4.175 4.320 0.002 0.000 0.215 273 A C 1.651 179.219 177.584 -0.025 0.000 1.181 273 A CA 0.939 52.956 52.037 -0.032 0.000 0.620 273 A CB -0.571 18.369 19.000 -0.101 0.000 0.821 273 A HN 0.303 nan 8.150 nan 0.000 0.443 274 Y N 0.344 120.663 120.300 0.033 0.000 2.483 274 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 274 Y C 2.262 178.192 175.900 0.050 0.000 1.143 274 Y CA 1.209 59.336 58.100 0.046 0.000 1.289 274 Y CB -0.455 38.035 38.460 0.050 0.000 0.983 274 Y HN 0.541 nan 8.280 nan 0.000 0.556 275 N N -0.711 118.095 118.700 0.176 0.000 2.220 275 N HA -0.135 4.606 4.740 0.002 0.000 0.182 275 N C 1.724 177.287 175.510 0.088 0.000 1.023 275 N CA 1.395 54.518 53.050 0.122 0.000 0.856 275 N CB 0.044 38.588 38.487 0.095 0.000 0.997 275 N HN 0.313 nan 8.380 nan 0.000 0.429 276 T N -1.763 112.833 114.554 0.070 0.000 3.072 276 T HA 0.020 4.371 4.350 0.002 0.000 0.266 276 T C 1.807 176.537 174.700 0.050 0.000 1.127 276 T CA 0.541 62.672 62.100 0.053 0.000 1.107 276 T CB -0.062 68.834 68.868 0.046 0.000 0.910 276 T HN -0.043 nan 8.240 nan 0.000 0.513 277 V N 0.676 120.626 119.914 0.060 0.000 2.436 277 V HA 0.131 4.252 4.120 0.002 0.000 0.240 277 V C 1.507 177.645 176.094 0.072 0.000 1.040 277 V CA 0.124 62.458 62.300 0.056 0.000 1.052 277 V CB -0.238 31.614 31.823 0.049 0.000 0.707 277 V HN 0.333 nan 8.190 nan 0.000 0.469 278 V N 2.912 122.885 119.914 0.100 0.000 2.557 278 V HA 0.049 4.170 4.120 0.002 0.000 0.301 278 V C -2.033 174.102 176.094 0.068 0.000 1.026 278 V CA -0.802 61.556 62.300 0.095 0.000 1.137 278 V CB 0.141 32.034 31.823 0.116 0.000 0.917 278 V HN 0.437 nan 8.190 nan 0.000 0.484 279 P HA 0.199 nan 4.420 nan 0.000 0.259 279 P C -0.000 177.323 177.300 0.040 0.000 1.211 279 P CA 0.259 63.385 63.100 0.043 0.000 0.810 279 P CB 0.327 32.050 31.700 0.038 0.000 0.815 285 L N 2.452 123.684 121.223 0.015 0.000 2.479 285 L HA 0.599 4.940 4.340 0.002 0.000 0.248 285 L C 1.357 178.236 176.870 0.015 0.000 1.205 285 L CA 1.017 55.867 54.840 0.018 0.000 0.817 285 L CB 0.865 42.935 42.059 0.018 0.000 1.162 285 L HN 0.972 nan 8.230 nan 0.000 0.486 286 T N -2.259 112.305 114.554 0.017 0.000 3.147 286 T HA 0.299 4.651 4.350 0.002 0.000 0.275 286 T C 0.413 175.123 174.700 0.016 0.000 0.879 286 T CA 0.491 62.600 62.100 0.014 0.000 0.863 286 T CB 0.181 69.056 68.868 0.012 0.000 1.236 286 T HN 0.850 nan 8.240 nan 0.000 0.582 287 G N -0.564 108.248 108.800 0.020 0.000 4.300 287 G HA2 0.442 4.404 3.960 0.002 0.000 0.230 287 G HA3 0.442 4.404 3.960 0.002 0.000 0.230 287 G C 0.892 175.807 174.900 0.025 0.000 3.208 287 G CA 0.431 45.544 45.100 0.022 0.000 0.792 287 G HN 1.207 nan 8.290 nan 0.000 0.307 288 G N -1.174 107.640 108.800 0.024 0.000 2.284 288 G HA2 -0.031 3.930 3.960 0.002 0.000 0.230 288 G HA3 -0.031 3.930 3.960 0.002 0.000 0.230 288 G C 0.612 175.531 174.900 0.031 0.000 1.021 288 G CA 0.590 45.706 45.100 0.025 0.000 0.619 288 G HN 1.806 nan 8.290 nan 0.000 0.510 289 V N 2.043 121.979 119.914 0.035 0.000 2.532 289 V HA 0.577 4.698 4.120 0.002 0.000 0.295 289 V C -0.057 176.061 176.094 0.040 0.000 1.041 289 V CA -0.501 61.826 62.300 0.044 0.000 0.926 289 V CB 1.708 33.563 31.823 0.054 0.000 0.992 289 V HN 0.353 nan 8.190 nan 0.000 0.457 290 D N 4.624 125.051 120.400 0.046 0.000 2.425 290 D HA 0.156 4.797 4.640 0.002 0.000 0.247 290 D C 0.932 177.255 176.300 0.038 0.000 1.147 290 D CA 0.509 54.533 54.000 0.041 0.000 0.879 290 D CB 2.063 42.892 40.800 0.048 0.000 1.179 290 D HN 0.754 nan 8.370 nan 0.000 0.456 291 A N 4.317 127.152 122.820 0.026 0.000 2.067 291 A HA -0.191 4.131 4.320 0.002 0.000 0.219 291 A C 1.687 179.281 177.584 0.016 0.000 1.158 291 A CA 0.930 52.977 52.037 0.016 0.000 0.661 291 A CB -0.099 18.904 19.000 0.006 0.000 0.801 291 A HN 0.591 nan 8.150 nan 0.000 0.452 292 N N -1.031 117.683 118.700 0.024 0.000 2.214 292 N HA 0.325 5.067 4.740 0.002 0.000 0.214 292 N C 1.010 176.556 175.510 0.061 0.000 1.132 292 N CA 0.708 53.774 53.050 0.026 0.000 0.856 292 N CB 0.094 38.587 38.487 0.011 0.000 1.020 292 N HN 0.264 nan 8.380 nan 0.000 0.509 293 A N -0.451 122.409 122.820 0.067 0.000 2.044 293 A HA 0.211 4.532 4.320 0.002 0.000 0.213 293 A C 1.667 179.297 177.584 0.076 0.000 1.169 293 A CA 0.311 52.403 52.037 0.092 0.000 0.724 293 A CB -0.191 18.871 19.000 0.104 0.000 0.840 293 A HN 0.289 nan 8.150 nan 0.000 0.463 294 L N -0.541 120.718 121.223 0.059 0.000 2.551 294 L HA -0.088 4.253 4.340 0.002 0.000 0.228 294 L C 2.274 179.134 176.870 -0.017 0.000 1.153 294 L CA 0.767 55.625 54.840 0.030 0.000 0.851 294 L CB -0.560 41.498 42.059 -0.001 0.000 0.959 294 L HN 0.610 nan 8.230 nan 0.000 0.451 295 H N 0.653 119.673 119.070 -0.084 0.000 2.321 295 H HA -0.105 4.453 4.556 0.002 0.000 0.300 295 H C 2.100 177.354 175.328 -0.125 0.000 1.087 295 H CA 1.281 57.276 56.048 -0.089 0.000 1.319 295 H CB 0.391 30.120 29.762 -0.054 0.000 1.379 295 H HN 0.229 nan 8.280 nan 0.000 0.501 296 R N -0.027 120.240 120.500 -0.388 0.000 2.066 296 R HA -0.050 4.292 4.340 0.002 0.000 0.232 296 R C -0.632 175.290 176.300 -0.630 0.000 1.131 296 R CA 1.156 56.896 56.100 -0.599 0.000 0.955 296 R CB -1.666 28.229 30.300 -0.675 0.000 0.851 296 R HN 0.508 nan 8.270 nan 0.000 0.432 297 P HA -0.068 nan 4.420 nan 0.000 0.226 297 P C 0.720 178.149 177.300 0.215 0.000 1.153 297 P CA 1.197 64.193 63.100 -0.173 0.000 0.777 297 P CB -0.023 31.709 31.700 0.054 0.000 0.794 298 K N -0.341 120.095 120.400 0.059 0.000 2.243 298 K HA 0.044 4.365 4.320 0.002 0.000 0.201 298 K C 2.341 178.984 176.600 0.072 0.000 1.051 298 K CA 0.443 56.777 56.287 0.079 0.000 0.970 298 K CB -0.001 32.425 32.500 -0.124 0.000 0.755 298 K HN -0.002 nan 8.250 nan 0.000 0.465 299 R N 0.053 120.516 120.500 -0.061 0.000 2.096 299 R HA -0.117 4.224 4.340 0.002 0.000 0.235 299 R C 2.082 178.407 176.300 0.042 0.000 1.127 299 R CA 1.099 57.160 56.100 -0.066 0.000 0.968 299 R CB -0.505 29.702 30.300 -0.155 0.000 0.861 299 R HN 0.214 nan 8.270 nan 0.000 0.440 300 F N 0.548 120.504 119.950 0.010 0.000 2.031 300 F HA -0.204 4.325 4.527 0.002 0.000 0.295 300 F C 2.238 178.134 175.800 0.160 0.000 1.133 300 F CA 1.556 59.610 58.000 0.089 0.000 1.188 300 F CB -0.514 38.575 39.000 0.147 0.000 0.974 300 F HN -0.116 nan 8.300 nan 0.000 0.473 301 F N 0.496 120.698 119.950 0.421 0.000 2.171 301 F HA -0.064 4.465 4.527 0.002 0.000 0.300 301 F C 2.346 178.219 175.800 0.121 0.000 1.090 301 F CA 1.190 59.378 58.000 0.313 0.000 1.293 301 F CB -0.632 38.625 39.000 0.429 0.000 1.013 301 F HN 0.054 nan 8.300 nan 0.000 0.486 302 G N -0.844 108.031 108.800 0.125 0.000 2.598 302 G HA2 -0.108 3.853 3.960 0.002 0.000 0.215 302 G HA3 -0.108 3.853 3.960 0.002 0.000 0.215 302 G C 1.568 176.395 174.900 -0.122 0.000 1.131 302 G CA 0.528 45.607 45.100 -0.035 0.000 0.785 302 G HN 0.481 nan 8.290 nan 0.000 0.539 303 A N 0.346 123.074 122.820 -0.154 0.000 2.119 303 A HA 0.602 4.924 4.320 0.002 0.000 0.216 303 A C 1.763 179.212 177.584 -0.224 0.000 1.152 303 A CA 0.848 52.745 52.037 -0.235 0.000 0.708 303 A CB -0.202 18.612 19.000 -0.311 0.000 0.805 303 A HN 0.689 nan 8.150 nan 0.000 0.460 304 A N 1.745 124.428 122.820 -0.228 0.000 2.489 304 A HA 0.470 4.791 4.320 0.002 0.000 0.289 304 A C 0.667 178.143 177.584 -0.179 0.000 1.216 304 A CA -0.105 51.800 52.037 -0.220 0.000 0.883 304 A CB -0.415 18.407 19.000 -0.297 0.000 1.110 304 A HN 0.656 nan 8.150 nan 0.000 0.523 305 R N 1.650 122.071 120.500 -0.133 0.000 2.752 305 R HA 0.381 4.722 4.340 0.002 0.000 0.271 305 R C -1.573 174.690 176.300 -0.063 0.000 1.026 305 R CA -0.838 55.208 56.100 -0.090 0.000 0.901 305 R CB 0.792 31.038 30.300 -0.090 0.000 1.243 305 R HN 0.465 nan 8.270 nan 0.000 0.463 306 N N 0.538 119.218 118.700 -0.034 0.000 2.437 306 N HA 0.267 5.009 4.740 0.002 0.000 0.259 306 N C -1.239 174.253 175.510 -0.030 0.000 0.983 306 N CA -0.488 52.547 53.050 -0.025 0.000 0.937 306 N CB 1.628 40.114 38.487 -0.001 0.000 1.122 306 N HN 0.431 nan 8.380 nan 0.000 0.499 307 V N 4.335 124.230 119.914 -0.032 0.000 2.432 307 V HA 0.114 4.235 4.120 0.002 0.000 0.275 307 V C 1.405 177.486 176.094 -0.021 0.000 1.043 307 V CA -0.338 61.945 62.300 -0.029 0.000 0.925 307 V CB 1.022 32.828 31.823 -0.030 0.000 0.985 307 V HN 0.879 nan 8.190 nan 0.000 0.466 308 E N 3.706 123.894 120.200 -0.020 0.000 2.152 308 E HA -0.155 4.196 4.350 0.002 0.000 0.192 308 E C 1.171 177.763 176.600 -0.012 0.000 0.983 308 E CA 0.954 57.344 56.400 -0.017 0.000 0.818 308 E CB 0.016 29.705 29.700 -0.017 0.000 0.758 308 E HN 0.750 nan 8.360 nan 0.000 0.467 309 E N 1.258 121.451 120.200 -0.012 0.000 2.333 309 E HA 0.004 4.355 4.350 0.002 0.000 0.198 309 E C 0.681 177.277 176.600 -0.006 0.000 1.007 309 E CA 0.914 57.309 56.400 -0.008 0.000 0.845 309 E CB 0.060 29.754 29.700 -0.009 0.000 0.766 309 E HN 0.404 nan 8.360 nan 0.000 0.507 310 G N -0.207 108.589 108.800 -0.007 0.000 3.313 310 G HA2 0.343 4.304 3.960 0.002 0.000 0.659 310 G HA3 0.343 4.304 3.960 0.002 0.000 0.659 310 G C -0.087 174.812 174.900 -0.001 0.000 1.286 310 G CA -0.234 44.865 45.100 -0.002 0.000 1.077 310 G HN 0.554 nan 8.290 nan 0.000 0.551 311 G N -0.393 108.405 108.800 -0.004 0.000 2.484 311 G HA2 0.585 4.546 3.960 0.002 0.000 0.685 311 G HA3 0.585 4.546 3.960 0.002 0.000 0.685 311 G C -0.493 174.397 174.900 -0.017 0.000 1.294 311 G CA 0.227 45.324 45.100 -0.004 0.000 0.879 311 G HN 1.898 nan 8.290 nan 0.000 0.646 312 S N -0.564 115.124 115.700 -0.021 0.000 2.548 312 S HA 0.682 5.153 4.470 0.002 0.000 0.276 312 S C -1.073 173.503 174.600 -0.040 0.000 1.129 312 S CA -0.632 57.549 58.200 -0.033 0.000 0.931 312 S CB 1.807 64.987 63.200 -0.034 0.000 1.068 312 S HN 1.441 nan 8.310 nan 0.000 0.480 313 L N 3.647 124.835 121.223 -0.058 0.000 2.318 313 L HA 0.634 4.975 4.340 0.002 0.000 0.277 313 L C -0.160 176.660 176.870 -0.083 0.000 1.008 313 L CA 0.105 54.901 54.840 -0.074 0.000 0.846 313 L CB 1.123 43.118 42.059 -0.106 0.000 1.220 313 L HN 0.741 nan 8.230 nan 0.000 0.423 314 T N 5.231 119.747 114.554 -0.063 0.000 2.772 314 T HA 0.643 4.994 4.350 0.002 0.000 0.288 314 T C -0.335 174.346 174.700 -0.032 0.000 0.994 314 T CA -0.349 61.714 62.100 -0.061 0.000 0.951 314 T CB 0.157 68.996 68.868 -0.050 0.000 0.933 314 T HN 0.443 nan 8.240 nan 0.000 0.447 315 I N 5.977 126.525 120.570 -0.037 0.000 2.355 315 I HA 0.394 4.565 4.170 0.002 0.000 0.288 315 I C -0.363 175.843 176.117 0.149 0.000 0.999 315 I CA -1.048 60.295 61.300 0.073 0.000 1.163 315 I CB 1.486 39.555 38.000 0.115 0.000 1.316 315 I HN 0.509 nan 8.210 nan 0.000 0.454 316 I N 6.173 126.842 120.570 0.164 0.000 2.330 316 I HA 0.483 4.654 4.170 0.002 0.000 0.286 316 I C 0.395 176.624 176.117 0.187 0.000 1.025 316 I CA -0.348 61.054 61.300 0.170 0.000 1.197 316 I CB 0.893 38.948 38.000 0.092 0.000 1.358 316 I HN 0.514 nan 8.210 nan 0.000 0.467 317 A N 4.470 127.433 122.820 0.239 0.000 2.318 317 A HA 0.639 4.961 4.320 0.002 0.000 0.324 317 A C 0.142 177.693 177.584 -0.056 0.000 1.170 317 A CA -0.542 51.530 52.037 0.059 0.000 0.810 317 A CB 1.275 20.241 19.000 -0.056 0.000 1.198 317 A HN 0.629 nan 8.150 nan 0.000 0.484 318 T N 1.203 115.701 114.554 -0.094 0.000 2.856 318 T HA 0.586 4.938 4.350 0.002 0.000 0.292 318 T C 0.033 174.616 174.700 -0.196 0.000 0.980 318 T CA 0.204 62.231 62.100 -0.122 0.000 1.091 318 T CB 0.463 69.276 68.868 -0.092 0.000 0.936 318 T HN 1.410 nan 8.240 nan 0.000 0.503 319 A N 5.780 128.478 122.820 -0.204 0.000 2.288 319 A HA 0.676 4.997 4.320 0.002 0.000 0.320 319 A C -0.102 177.340 177.584 -0.237 0.000 1.217 319 A CA -0.825 51.075 52.037 -0.228 0.000 0.840 319 A CB 0.478 19.378 19.000 -0.168 0.000 1.179 319 A HN 0.918 nan 8.150 nan 0.000 0.504 320 L N 2.773 123.873 121.223 -0.205 0.000 2.360 320 L HA 0.405 4.747 4.340 0.002 0.000 0.276 320 L C -0.647 176.091 176.870 -0.220 0.000 1.121 320 L CA -0.046 54.683 54.840 -0.185 0.000 0.845 320 L CB 0.416 42.392 42.059 -0.139 0.000 1.143 320 L HN 0.548 nan 8.230 nan 0.000 0.452 321 I N 2.502 122.930 120.570 -0.236 0.000 2.689 321 I HA 0.296 4.468 4.170 0.002 0.000 0.299 321 I C -0.157 175.875 176.117 -0.142 0.000 1.059 321 I CA -0.144 61.006 61.300 -0.250 0.000 1.055 321 I CB 1.796 39.554 38.000 -0.403 0.000 1.243 321 I HN 0.560 nan 8.210 nan 0.000 0.425 322 D N 2.915 123.258 120.400 -0.095 0.000 2.760 322 D HA -0.168 4.474 4.640 0.002 0.000 0.244 322 D C 0.508 176.776 176.300 -0.054 0.000 1.123 322 D CA 1.129 55.095 54.000 -0.057 0.000 0.719 322 D CB -0.405 40.364 40.800 -0.052 0.000 1.045 322 D HN 0.736 nan 8.370 nan 0.000 0.426 323 T N -0.668 113.856 114.554 -0.050 0.000 3.034 323 T HA 0.410 4.762 4.350 0.002 0.000 0.248 323 T C 1.542 176.221 174.700 -0.035 0.000 1.040 323 T CA 0.695 62.765 62.100 -0.049 0.000 1.107 323 T CB 0.537 69.371 68.868 -0.056 0.000 0.932 323 T HN 0.792 nan 8.240 nan 0.000 0.474 324 G N 2.242 111.027 108.800 -0.025 0.000 2.173 324 G HA2 -0.137 3.825 3.960 0.002 0.000 0.174 324 G HA3 -0.137 3.825 3.960 0.002 0.000 0.174 324 G C 0.030 174.923 174.900 -0.012 0.000 1.025 324 G CA -0.044 45.046 45.100 -0.016 0.000 0.706 324 G HN 0.940 nan 8.290 nan 0.000 0.499 325 S N -1.336 114.359 115.700 -0.009 0.000 2.677 325 S HA 0.662 5.133 4.470 0.002 0.000 0.283 325 S C 0.538 175.143 174.600 0.008 0.000 1.159 325 S CA -0.233 57.965 58.200 -0.003 0.000 1.001 325 S CB 2.176 65.370 63.200 -0.009 0.000 1.032 325 S HN 0.235 nan 8.310 nan 0.000 0.487 326 K N 2.123 122.532 120.400 0.014 0.000 2.211 326 K HA 0.057 4.379 4.320 0.002 0.000 0.204 326 K C 1.840 178.460 176.600 0.032 0.000 1.047 326 K CA 1.550 57.851 56.287 0.024 0.000 0.935 326 K CB -0.273 32.240 32.500 0.022 0.000 0.728 326 K HN 0.775 nan 8.250 nan 0.000 0.452 327 M N 0.318 119.934 119.600 0.027 0.000 2.067 327 M HA -0.219 4.263 4.480 0.002 0.000 0.260 327 M C 1.143 177.469 176.300 0.042 0.000 1.069 327 M CA 1.942 57.262 55.300 0.033 0.000 1.117 327 M CB -0.290 32.325 32.600 0.025 0.000 1.334 327 M HN 0.123 nan 8.290 nan 0.000 0.407 328 D N 0.086 120.501 120.400 0.026 0.000 2.182 328 D HA -0.166 4.475 4.640 0.002 0.000 0.201 328 D C 1.763 178.108 176.300 0.074 0.000 0.986 328 D CA 1.227 55.241 54.000 0.024 0.000 0.847 328 D CB -0.157 40.634 40.800 -0.015 0.000 0.942 328 D HN 0.448 nan 8.370 nan 0.000 0.467 329 E N -0.298 119.951 120.200 0.081 0.000 2.106 329 E HA -0.093 4.258 4.350 0.002 0.000 0.192 329 E C 2.113 178.802 176.600 0.147 0.000 0.984 329 E CA 0.504 56.985 56.400 0.135 0.000 0.806 329 E CB 0.216 29.972 29.700 0.094 0.000 0.750 329 E HN 0.109 nan 8.360 nan 0.000 0.458 330 V N 1.120 121.093 119.914 0.098 0.000 2.323 330 V HA -0.225 3.896 4.120 0.002 0.000 0.244 330 V C 2.201 178.359 176.094 0.106 0.000 1.041 330 V CA 1.381 63.728 62.300 0.078 0.000 1.025 330 V CB -0.361 31.496 31.823 0.056 0.000 0.656 330 V HN 0.244 nan 8.190 nan 0.000 0.451 331 I N -0.604 120.048 120.570 0.137 0.000 2.194 331 I HA -0.325 3.846 4.170 0.002 0.000 0.246 331 I C 2.467 178.765 176.117 0.301 0.000 1.093 331 I CA 2.216 63.646 61.300 0.215 0.000 1.355 331 I CB -0.515 37.573 38.000 0.147 0.000 1.046 331 I HN 0.409 nan 8.210 nan 0.000 0.413 332 Y N 1.576 121.929 120.300 0.088 0.000 2.163 332 Y HA -0.265 4.287 4.550 0.002 0.000 0.288 332 Y C 2.488 178.451 175.900 0.105 0.000 1.136 332 Y CA 1.883 60.028 58.100 0.074 0.000 1.147 332 Y CB -0.486 37.982 38.460 0.013 0.000 0.987 332 Y HN 0.193 nan 8.280 nan 0.000 0.509 333 E N -0.274 119.848 120.200 -0.129 0.000 2.204 333 E HA -0.197 4.154 4.350 0.002 0.000 0.195 333 E C 1.734 178.256 176.600 -0.131 0.000 0.990 333 E CA 1.327 57.597 56.400 -0.217 0.000 0.821 333 E CB 0.040 29.698 29.700 -0.071 0.000 0.750 333 E HN 0.566 nan 8.360 nan 0.000 0.477 334 E N -0.860 119.319 120.200 -0.035 0.000 2.318 334 E HA -0.063 4.288 4.350 0.002 0.000 0.193 334 E C 1.450 177.968 176.600 -0.136 0.000 0.998 334 E CA 0.437 56.794 56.400 -0.072 0.000 0.859 334 E CB 0.078 29.744 29.700 -0.057 0.000 0.812 334 E HN 0.331 nan 8.360 nan 0.000 0.492 335 F N 1.715 121.622 119.950 -0.071 0.000 2.505 335 F HA 0.039 4.567 4.527 0.002 0.000 0.289 335 F C 0.920 176.708 175.800 -0.019 0.000 1.101 335 F CA -0.103 57.875 58.000 -0.037 0.000 1.446 335 F CB 0.308 39.263 39.000 -0.075 0.000 1.123 335 F HN -0.202 nan 8.300 nan 0.000 0.564 336 K N 0.252 120.678 120.400 0.044 0.000 2.484 336 K HA 0.389 4.710 4.320 0.002 0.000 0.280 336 K C 0.925 177.544 176.600 0.032 0.000 1.013 336 K CA 0.844 57.132 56.287 0.002 0.000 1.029 336 K CB 0.393 32.732 32.500 -0.269 0.000 0.902 336 K HN 0.309 nan 8.250 nan 0.000 0.481 337 G N 2.059 110.918 108.800 0.098 0.000 2.349 337 G HA2 -0.396 3.565 3.960 0.002 0.000 0.213 337 G HA3 -0.396 3.565 3.960 0.002 0.000 0.213 337 G C 1.156 176.118 174.900 0.104 0.000 1.044 337 G CA 0.326 45.474 45.100 0.080 0.000 0.633 337 G HN 0.865 nan 8.290 nan 0.000 0.506 338 T N 0.143 114.779 114.554 0.137 0.000 2.833 338 T HA 0.337 4.688 4.350 0.002 0.000 0.269 338 T C 1.653 176.456 174.700 0.171 0.000 1.054 338 T CA 1.831 64.020 62.100 0.148 0.000 1.135 338 T CB -0.363 68.615 68.868 0.183 0.000 0.869 338 T HN 1.603 nan 8.240 nan 0.000 0.466 339 G N 1.764 110.726 108.800 0.270 0.000 2.507 339 G HA2 0.422 4.384 3.960 0.002 0.000 0.271 339 G HA3 0.422 4.384 3.960 0.002 0.000 0.271 339 G C 0.072 175.033 174.900 0.101 0.000 1.189 339 G CA -0.737 44.471 45.100 0.181 0.000 0.859 339 G HN 0.529 nan 8.290 nan 0.000 0.542 340 N N -0.442 118.276 118.700 0.030 0.000 2.321 340 N HA 0.272 5.014 4.740 0.002 0.000 0.242 340 N C -0.071 175.427 175.510 -0.020 0.000 1.141 340 N CA -0.292 52.777 53.050 0.032 0.000 0.864 340 N CB 0.871 39.402 38.487 0.073 0.000 1.100 340 N HN 0.313 nan 8.380 nan 0.000 0.510 341 M N 1.335 120.947 119.600 0.021 0.000 2.333 341 M HA 0.163 4.645 4.480 0.002 0.000 0.286 341 M C -2.094 174.261 176.300 0.092 0.000 1.113 341 M CA -0.076 55.237 55.300 0.022 0.000 0.959 341 M CB 2.054 34.630 32.600 -0.040 0.000 1.776 341 M HN 0.395 nan 8.290 nan 0.000 0.492 342 E N 4.498 124.763 120.200 0.108 0.000 2.528 342 E HA 0.416 4.767 4.350 0.002 0.000 0.277 342 E C -1.586 175.120 176.600 0.177 0.000 0.980 342 E CA -0.844 55.648 56.400 0.154 0.000 0.796 342 E CB 1.907 31.742 29.700 0.226 0.000 1.427 342 E HN 0.521 nan 8.360 nan 0.000 0.394 343 L N 3.201 124.490 121.223 0.109 0.000 2.313 343 L HA 0.335 4.677 4.340 0.002 0.000 0.282 343 L C -0.930 175.997 176.870 0.094 0.000 1.092 343 L CA -0.051 54.855 54.840 0.109 0.000 0.831 343 L CB 0.119 42.217 42.059 0.065 0.000 1.159 343 L HN 0.554 nan 8.230 nan 0.000 0.442 344 H N 4.469 123.557 119.070 0.030 0.000 2.472 344 H HA 0.665 5.222 4.556 0.002 0.000 0.335 344 H C -0.771 174.569 175.328 0.021 0.000 1.136 344 H CA -0.111 55.951 56.048 0.022 0.000 1.264 344 H CB 1.219 30.998 29.762 0.028 0.000 1.486 344 H HN 0.537 nan 8.280 nan 0.000 0.517 345 L N 1.628 122.886 121.223 0.059 0.000 2.370 345 L HA 0.543 4.884 4.340 0.002 0.000 0.266 345 L C -0.463 176.428 176.870 0.035 0.000 1.002 345 L CA -0.860 54.007 54.840 0.045 0.000 0.818 345 L CB 2.039 44.104 42.059 0.011 0.000 1.325 345 L HN 0.667 nan 8.230 nan 0.000 0.418 346 S N 0.293 116.010 115.700 0.028 0.000 2.542 346 S HA 0.508 4.979 4.470 0.002 0.000 0.293 346 S C 0.219 174.810 174.600 -0.015 0.000 1.089 346 S CA -0.886 57.323 58.200 0.014 0.000 0.961 346 S CB 2.575 65.792 63.200 0.028 0.000 1.062 346 S HN 0.680 nan 8.310 nan 0.000 0.483 347 R N 1.632 122.121 120.500 -0.020 0.000 2.066 347 R HA 0.051 4.392 4.340 0.002 0.000 0.232 347 R C 1.838 178.114 176.300 -0.041 0.000 1.131 347 R CA 1.596 57.678 56.100 -0.030 0.000 0.955 347 R CB -0.440 29.845 30.300 -0.025 0.000 0.851 347 R HN 0.668 nan 8.270 nan 0.000 0.432 348 K N 0.400 120.781 120.400 -0.031 0.000 2.034 348 K HA -0.195 4.127 4.320 0.002 0.000 0.214 348 K C 2.080 178.646 176.600 -0.056 0.000 1.051 348 K CA 2.187 58.454 56.287 -0.034 0.000 0.931 348 K CB -0.416 32.072 32.500 -0.020 0.000 0.715 348 K HN 0.344 nan 8.250 nan 0.000 0.446 349 I N 0.456 120.987 120.570 -0.064 0.000 2.353 349 I HA -0.193 3.978 4.170 0.002 0.000 0.248 349 I C 2.399 178.400 176.117 -0.193 0.000 1.119 349 I CA 0.958 62.196 61.300 -0.102 0.000 1.417 349 I CB -0.333 37.621 38.000 -0.077 0.000 1.078 349 I HN 0.051 nan 8.210 nan 0.000 0.421 350 A N 0.379 123.086 122.820 -0.187 0.000 2.066 350 A HA -0.157 4.164 4.320 0.002 0.000 0.218 350 A C 2.143 179.607 177.584 -0.200 0.000 1.157 350 A CA 1.180 53.055 52.037 -0.270 0.000 0.670 350 A CB -0.456 18.465 19.000 -0.132 0.000 0.804 350 A HN 0.413 nan 8.150 nan 0.000 0.453 351 E N 0.054 120.181 120.200 -0.121 0.000 2.051 351 E HA -0.144 4.207 4.350 0.002 0.000 0.192 351 E C 0.974 177.526 176.600 -0.079 0.000 0.991 351 E CA 1.157 57.511 56.400 -0.075 0.000 0.799 351 E CB -0.088 29.581 29.700 -0.052 0.000 0.748 351 E HN 0.480 nan 8.360 nan 0.000 0.449 352 K N 0.453 120.790 120.400 -0.105 0.000 2.708 352 K HA 0.187 4.509 4.320 0.002 0.000 0.219 352 K C -0.388 176.147 176.600 -0.107 0.000 1.068 352 K CA -0.093 56.145 56.287 -0.082 0.000 1.212 352 K CB 0.263 32.724 32.500 -0.065 0.000 0.978 352 K HN 0.046 nan 8.250 nan 0.000 0.475 353 R N -0.411 119.996 120.500 -0.155 0.000 3.758 353 R HA -0.157 4.184 4.340 0.002 0.000 0.299 353 R C -0.608 175.529 176.300 -0.272 0.000 1.182 353 R CA 0.334 56.358 56.100 -0.127 0.000 0.809 353 R CB -2.075 28.267 30.300 0.071 0.000 1.249 353 R HN 0.012 nan 8.270 nan 0.000 0.497 354 V N 1.361 120.979 119.914 -0.494 0.000 2.439 354 V HA 0.508 4.630 4.120 0.002 0.000 0.282 354 V C 0.077 175.757 176.094 -0.690 0.000 1.039 354 V CA 0.135 62.213 62.300 -0.369 0.000 0.913 354 V CB 1.042 32.745 31.823 -0.200 0.000 0.983 354 V HN 0.069 nan 8.190 nan 0.000 0.460 355 F N 4.927 124.880 119.950 0.006 0.000 2.578 355 F HA 0.647 5.176 4.527 0.002 0.000 0.311 355 F C -1.843 173.960 175.800 0.005 0.000 1.094 355 F CA -2.018 55.985 58.000 0.005 0.000 0.923 355 F CB 1.858 40.858 39.000 0.000 0.000 1.230 355 F HN 0.349 nan 8.300 nan 0.000 0.450 356 P HA 0.289 nan 4.420 nan 0.000 0.286 356 P C -0.294 177.041 177.300 0.057 0.000 1.293 356 P CA -0.291 62.923 63.100 0.190 0.000 0.770 356 P CB 0.863 32.648 31.700 0.142 0.000 1.206 357 A N -0.605 122.245 122.820 0.049 0.000 2.348 357 A HA 0.221 4.543 4.320 0.002 0.000 0.224 357 A C 1.110 178.724 177.584 0.050 0.000 1.227 357 A CA -0.294 51.742 52.037 -0.002 0.000 0.885 357 A CB -0.933 18.049 19.000 -0.029 0.000 0.933 357 A HN 0.457 nan 8.150 nan 0.000 0.506 358 I N 1.867 122.486 120.570 0.082 0.000 3.114 358 I HA -0.152 4.019 4.170 0.002 0.000 0.320 358 I C 0.150 176.347 176.117 0.133 0.000 1.230 358 I CA 0.509 61.876 61.300 0.113 0.000 1.440 358 I CB 0.274 38.352 38.000 0.130 0.000 1.334 358 I HN 0.233 nan 8.210 nan 0.000 0.532 359 D N 6.949 127.433 120.400 0.139 0.000 2.435 359 D HA -0.064 4.578 4.640 0.002 0.000 0.230 359 D C 0.772 177.158 176.300 0.143 0.000 1.215 359 D CA -0.035 54.043 54.000 0.130 0.000 0.947 359 D CB 0.404 41.270 40.800 0.110 0.000 1.048 359 D HN 0.508 nan 8.370 nan 0.000 0.512 360 Y N 4.551 124.884 120.300 0.055 0.000 2.207 360 Y HA -0.237 4.314 4.550 0.002 0.000 0.287 360 Y C 1.683 177.621 175.900 0.063 0.000 1.156 360 Y CA 1.867 60.006 58.100 0.064 0.000 1.182 360 Y CB 0.014 38.519 38.460 0.075 0.000 0.979 360 Y HN 0.459 nan 8.280 nan 0.000 0.521 361 N N -0.671 118.108 118.700 0.130 0.000 2.142 361 N HA -0.149 4.592 4.740 0.002 0.000 0.186 361 N C 1.776 177.264 175.510 -0.038 0.000 1.023 361 N CA 1.022 54.107 53.050 0.059 0.000 0.852 361 N CB -0.153 38.365 38.487 0.052 0.000 0.998 361 N HN 0.300 nan 8.380 nan 0.000 0.424 362 R N 0.559 120.998 120.500 -0.101 0.000 2.200 362 R HA 0.170 4.511 4.340 0.002 0.000 0.208 362 R C 0.628 176.811 176.300 -0.195 0.000 1.033 362 R CA 0.104 56.055 56.100 -0.248 0.000 1.000 362 R CB 0.232 30.191 30.300 -0.568 0.000 0.906 362 R HN 0.088 nan 8.270 nan 0.000 0.462 363 S N -0.645 115.002 115.700 -0.089 0.000 2.633 363 S HA 0.496 4.967 4.470 0.002 0.000 0.257 363 S C 0.390 174.956 174.600 -0.056 0.000 1.265 363 S CA 0.189 58.385 58.200 -0.007 0.000 0.980 363 S CB 1.184 64.382 63.200 -0.003 0.000 1.017 363 S HN 0.517 nan 8.310 nan 0.000 0.577 364 G N -0.301 108.481 108.800 -0.030 0.000 2.428 364 G HA2 0.283 4.244 3.960 0.002 0.000 0.681 364 G HA3 0.283 4.244 3.960 0.002 0.000 0.681 364 G C -0.647 174.263 174.900 0.016 0.000 1.340 364 G CA -0.336 44.745 45.100 -0.032 0.000 0.915 364 G HN 0.867 nan 8.290 nan 0.000 0.645 365 T N -0.718 113.843 114.554 0.012 0.000 2.918 365 T HA 0.744 5.095 4.350 0.002 0.000 0.286 365 T C 0.513 175.257 174.700 0.072 0.000 1.026 365 T CA -0.390 61.724 62.100 0.022 0.000 1.031 365 T CB 1.641 70.493 68.868 -0.025 0.000 1.046 365 T HN 0.783 nan 8.240 nan 0.000 0.479 366 R N 1.848 122.406 120.500 0.095 0.000 2.582 366 R HA 0.309 4.651 4.340 0.002 0.000 0.271 366 R C 0.235 176.680 176.300 0.241 0.000 1.078 366 R CA -0.273 55.919 56.100 0.152 0.000 1.127 366 R CB 0.277 30.671 30.300 0.156 0.000 1.038 366 R HN 0.698 nan 8.270 nan 0.000 0.500 367 K N 1.752 122.254 120.400 0.171 0.000 3.156 367 K HA -0.267 4.054 4.320 0.002 0.000 0.266 367 K C 0.214 176.908 176.600 0.158 0.000 0.966 367 K CA 1.165 57.525 56.287 0.122 0.000 0.719 367 K CB -0.949 31.532 32.500 -0.031 0.000 1.333 367 K HN 0.803 nan 8.250 nan 0.000 0.468 368 E N 0.823 121.108 120.200 0.142 0.000 2.268 368 E HA -0.187 4.164 4.350 0.002 0.000 0.195 368 E C 1.741 178.366 176.600 0.042 0.000 0.995 368 E CA 1.326 57.770 56.400 0.073 0.000 0.836 368 E CB 0.233 29.936 29.700 0.005 0.000 0.763 368 E HN 0.619 nan 8.360 nan 0.000 0.491 369 E N 0.383 120.635 120.200 0.087 0.000 2.038 369 E HA -0.246 4.105 4.350 0.002 0.000 0.195 369 E C 2.078 178.699 176.600 0.034 0.000 1.000 369 E CA 1.110 57.556 56.400 0.075 0.000 0.803 369 E CB -0.489 29.271 29.700 0.100 0.000 0.750 369 E HN 0.288 nan 8.360 nan 0.000 0.448 370 L N 0.442 121.679 121.223 0.022 0.000 2.217 370 L HA -0.055 4.287 4.340 0.002 0.000 0.211 370 L C 2.448 179.327 176.870 0.015 0.000 1.107 370 L CA 0.557 55.400 54.840 0.004 0.000 0.783 370 L CB -0.047 41.992 42.059 -0.034 0.000 0.919 370 L HN 0.191 nan 8.230 nan 0.000 0.442 371 L N -0.935 120.310 121.223 0.036 0.000 2.395 371 L HA 0.001 4.342 4.340 0.002 0.000 0.218 371 L C 0.982 177.854 176.870 0.002 0.000 1.130 371 L CA 0.247 55.108 54.840 0.035 0.000 0.826 371 L CB -0.581 41.514 42.059 0.060 0.000 0.941 371 L HN 0.347 nan 8.230 nan 0.000 0.451 372 T N -3.098 111.449 114.554 -0.013 0.000 2.940 372 T HA 0.441 4.793 4.350 0.002 0.000 0.288 372 T C 0.079 174.768 174.700 -0.017 0.000 1.033 372 T CA -0.682 61.398 62.100 -0.032 0.000 1.033 372 T CB 1.788 70.607 68.868 -0.080 0.000 1.079 372 T HN 0.057 nan 8.240 nan 0.000 0.496 373 T N 0.875 115.419 114.554 -0.017 0.000 2.770 373 T HA 0.314 4.665 4.350 0.002 0.000 0.297 373 T C 1.063 175.761 174.700 -0.003 0.000 0.997 373 T CA -0.850 61.246 62.100 -0.006 0.000 0.949 373 T CB 1.162 70.028 68.868 -0.004 0.000 0.941 373 T HN 0.660 nan 8.240 nan 0.000 0.457 374 Q N 1.739 121.544 119.800 0.009 0.000 2.660 374 Q HA -0.388 3.954 4.340 0.002 0.000 0.353 374 Q C 1.554 177.566 176.000 0.020 0.000 1.630 374 Q CA 2.851 58.667 55.803 0.021 0.000 0.956 374 Q CB -1.053 27.699 28.738 0.023 0.000 1.082 374 Q HN 0.889 nan 8.270 nan 0.000 0.849 375 E N 0.354 120.564 120.200 0.018 0.000 2.150 375 E HA -0.093 4.259 4.350 0.002 0.000 0.193 375 E C 1.844 178.442 176.600 -0.003 0.000 0.985 375 E CA 1.320 57.734 56.400 0.023 0.000 0.814 375 E CB -0.089 29.634 29.700 0.038 0.000 0.752 375 E HN 0.422 nan 8.360 nan 0.000 0.466 376 E N -0.308 119.879 120.200 -0.023 0.000 2.077 376 E HA -0.199 4.153 4.350 0.002 0.000 0.193 376 E C 1.970 178.489 176.600 -0.134 0.000 0.989 376 E CA 0.848 57.215 56.400 -0.057 0.000 0.800 376 E CB -0.048 29.622 29.700 -0.050 0.000 0.746 376 E HN 0.195 nan 8.360 nan 0.000 0.452 377 L N 1.218 122.352 121.223 -0.147 0.000 1.994 377 L HA -0.212 4.130 4.340 0.002 0.000 0.208 377 L C 2.353 179.025 176.870 -0.331 0.000 1.071 377 L CA 1.823 56.482 54.840 -0.302 0.000 0.745 377 L CB -0.466 41.518 42.059 -0.125 0.000 0.892 377 L HN 0.072 nan 8.230 nan 0.000 0.431 378 Q N -0.324 119.457 119.800 -0.032 0.000 2.135 378 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 378 Q C 2.266 178.258 176.000 -0.013 0.000 0.981 378 Q CA 1.866 57.731 55.803 0.103 0.000 0.856 378 Q CB -0.289 28.502 28.738 0.089 0.000 0.902 378 Q HN 0.462 nan 8.270 nan 0.000 0.425 379 K N -0.244 120.092 120.400 -0.108 0.000 2.025 379 K HA -0.119 4.202 4.320 0.002 0.000 0.207 379 K C 1.891 178.394 176.600 -0.161 0.000 1.049 379 K CA 1.352 57.527 56.287 -0.188 0.000 0.933 379 K CB -0.107 32.324 32.500 -0.114 0.000 0.714 379 K HN 0.256 nan 8.250 nan 0.000 0.438 380 M N -0.715 118.763 119.600 -0.204 0.000 2.213 380 M HA -0.158 4.324 4.480 0.002 0.000 0.263 380 M C 1.755 177.984 176.300 -0.119 0.000 1.062 380 M CA 1.666 56.838 55.300 -0.214 0.000 1.105 380 M CB -0.313 32.056 32.600 -0.385 0.000 1.385 380 M HN 0.266 nan 8.290 nan 0.000 0.417 381 W N 0.365 121.664 121.300 -0.002 0.000 2.388 381 W HA -0.116 4.546 4.660 0.002 0.000 0.294 381 W C 2.017 178.533 176.519 -0.006 0.000 1.212 381 W CA 0.223 57.567 57.345 -0.002 0.000 1.271 381 W CB -0.310 29.136 29.460 -0.024 0.000 1.126 381 W HN 0.128 nan 8.180 nan 0.000 0.535 382 I N -0.271 120.388 120.570 0.149 0.000 2.179 382 I HA -0.292 3.879 4.170 0.002 0.000 0.242 382 I C 2.316 178.481 176.117 0.080 0.000 1.088 382 I CA 1.001 62.326 61.300 0.040 0.000 1.357 382 I CB -0.690 37.209 38.000 -0.169 0.000 1.051 382 I HN -0.032 nan 8.210 nan 0.000 0.409 383 L N 0.649 121.917 121.223 0.076 0.000 2.275 383 L HA -0.121 4.220 4.340 0.002 0.000 0.215 383 L C 2.460 179.459 176.870 0.215 0.000 1.119 383 L CA 1.606 56.516 54.840 0.117 0.000 0.790 383 L CB -0.654 41.449 42.059 0.074 0.000 0.919 383 L HN 0.074 nan 8.230 nan 0.000 0.443 384 R N -0.860 119.829 120.500 0.315 0.000 2.080 384 R HA -0.071 4.270 4.340 0.002 0.000 0.222 384 R C 2.169 178.669 176.300 0.333 0.000 1.107 384 R CA 0.969 57.344 56.100 0.459 0.000 0.980 384 R CB 0.028 30.588 30.300 0.434 0.000 0.879 384 R HN 0.252 nan 8.270 nan 0.000 0.439 385 K N 0.209 120.746 120.400 0.228 0.000 2.209 385 K HA -0.119 4.202 4.320 0.002 0.000 0.204 385 K C 1.920 178.613 176.600 0.154 0.000 1.048 385 K CA 1.128 57.502 56.287 0.146 0.000 0.940 385 K CB -0.011 32.542 32.500 0.088 0.000 0.729 385 K HN 0.271 nan 8.250 nan 0.000 0.451 386 I N 0.116 120.779 120.570 0.155 0.000 2.585 386 I HA -0.099 4.072 4.170 0.002 0.000 0.254 386 I C 1.585 177.762 176.117 0.099 0.000 1.129 386 I CA 0.857 62.224 61.300 0.111 0.000 1.455 386 I CB 0.303 38.372 38.000 0.115 0.000 1.111 386 I HN 0.044 nan 8.210 nan 0.000 0.433 387 I N 0.449 121.119 120.570 0.168 0.000 3.059 387 I HA -0.189 3.983 4.170 0.002 0.000 0.270 387 I C 2.419 178.651 176.117 0.192 0.000 1.238 387 I CA 0.394 61.783 61.300 0.149 0.000 1.478 387 I CB -0.677 37.368 38.000 0.075 0.000 1.097 387 I HN 0.376 nan 8.210 nan 0.000 0.455 388 H N 3.487 122.651 119.070 0.157 0.000 2.290 388 H HA -0.089 4.469 4.556 0.002 0.000 0.298 388 H C -1.005 174.366 175.328 0.071 0.000 1.087 388 H CA 1.440 57.568 56.048 0.133 0.000 1.291 388 H CB -0.986 28.848 29.762 0.120 0.000 1.369 388 H HN 0.166 nan 8.280 nan 0.000 0.492 389 P HA 0.134 nan 4.420 nan 0.000 0.236 389 P C -0.105 177.152 177.300 -0.070 0.000 1.709 389 P CA 0.158 63.217 63.100 -0.070 0.000 0.942 389 P CB -0.589 31.166 31.700 0.090 0.000 1.615 390 M N -3.253 116.300 119.600 -0.078 0.000 2.745 390 M HA 0.791 5.272 4.480 0.002 0.000 0.290 390 M C 0.137 176.405 176.300 -0.053 0.000 1.262 390 M CA -0.992 54.268 55.300 -0.067 0.000 0.795 390 M CB 1.066 33.615 32.600 -0.085 0.000 1.758 390 M HN -0.181 nan 8.290 nan 0.000 0.461 391 G N 0.005 108.781 108.800 -0.040 0.000 2.699 391 G HA2 0.156 4.117 3.960 0.002 0.000 0.246 391 G HA3 0.156 4.117 3.960 0.002 0.000 0.246 391 G C 0.091 174.989 174.900 -0.004 0.000 1.219 391 G CA -0.025 45.060 45.100 -0.025 0.000 0.866 391 G HN 1.005 nan 8.290 nan 0.000 0.572 392 E N -0.396 119.804 120.200 -0.001 0.000 2.046 392 E HA -0.111 4.240 4.350 0.002 0.000 0.190 392 E C 2.419 179.032 176.600 0.021 0.000 0.982 392 E CA 0.676 57.085 56.400 0.015 0.000 0.800 392 E CB -0.088 29.616 29.700 0.006 0.000 0.756 392 E HN 0.478 nan 8.360 nan 0.000 0.449 393 I N 1.484 122.058 120.570 0.006 0.000 2.353 393 I HA -0.200 3.971 4.170 0.002 0.000 0.248 393 I C 1.767 177.898 176.117 0.023 0.000 1.119 393 I CA 1.001 62.302 61.300 0.003 0.000 1.417 393 I CB -0.216 37.777 38.000 -0.012 0.000 1.078 393 I HN 0.042 nan 8.210 nan 0.000 0.421 394 D N 1.037 121.452 120.400 0.025 0.000 2.123 394 D HA -0.195 4.446 4.640 0.002 0.000 0.196 394 D C 2.334 178.698 176.300 0.106 0.000 0.992 394 D CA 1.615 55.643 54.000 0.045 0.000 0.833 394 D CB -0.316 40.483 40.800 -0.001 0.000 0.954 394 D HN 0.350 nan 8.370 nan 0.000 0.455 395 A N -0.115 122.758 122.820 0.088 0.000 2.024 395 A HA -0.189 4.132 4.320 0.002 0.000 0.220 395 A C 2.006 179.646 177.584 0.093 0.000 1.164 395 A CA 1.360 53.467 52.037 0.117 0.000 0.643 395 A CB -0.222 18.845 19.000 0.111 0.000 0.806 395 A HN 0.116 nan 8.150 nan 0.000 0.451 396 M N -1.389 118.252 119.600 0.068 0.000 2.557 396 M HA 0.092 4.573 4.480 0.002 0.000 0.262 396 M C 1.841 178.155 176.300 0.024 0.000 1.168 396 M CA 0.869 56.188 55.300 0.032 0.000 1.194 396 M CB -1.289 31.325 32.600 0.022 0.000 1.311 396 M HN 0.483 nan 8.290 nan 0.000 0.489 397 E N -0.322 119.907 120.200 0.048 0.000 2.118 397 E HA -0.221 4.131 4.350 0.002 0.000 0.195 397 E C 1.762 178.412 176.600 0.083 0.000 0.992 397 E CA 1.302 57.731 56.400 0.050 0.000 0.804 397 E CB -0.227 29.502 29.700 0.050 0.000 0.741 397 E HN 0.411 nan 8.360 nan 0.000 0.458 398 F N 0.848 120.781 119.950 -0.027 0.000 2.293 398 F HA -0.045 4.483 4.527 0.002 0.000 0.297 398 F C 1.893 177.671 175.800 -0.037 0.000 1.089 398 F CA 0.508 58.491 58.000 -0.028 0.000 1.377 398 F CB -0.013 38.969 39.000 -0.031 0.000 1.051 398 F HN -0.061 nan 8.300 nan 0.000 0.511 399 L N 0.371 121.390 121.223 -0.339 0.000 2.395 399 L HA 0.054 4.395 4.340 0.002 0.000 0.218 399 L C 1.899 178.618 176.870 -0.251 0.000 1.130 399 L CA 1.300 55.886 54.840 -0.424 0.000 0.826 399 L CB -0.659 41.244 42.059 -0.260 0.000 0.941 399 L HN 0.227 nan 8.230 nan 0.000 0.451 400 I N -0.761 119.723 120.570 -0.144 0.000 2.353 400 I HA -0.265 3.906 4.170 0.002 0.000 0.248 400 I C 1.889 177.950 176.117 -0.094 0.000 1.119 400 I CA 1.241 62.493 61.300 -0.081 0.000 1.417 400 I CB -0.241 37.744 38.000 -0.026 0.000 1.078 400 I HN 0.367 nan 8.210 nan 0.000 0.421 401 N N 0.566 119.195 118.700 -0.119 0.000 2.109 401 N HA -0.106 4.635 4.740 0.002 0.000 0.188 401 N C 1.022 176.450 175.510 -0.136 0.000 1.034 401 N CA 0.757 53.750 53.050 -0.095 0.000 0.846 401 N CB 0.090 38.551 38.487 -0.044 0.000 1.010 401 N HN 0.044 nan 8.380 nan 0.000 0.425 402 K N 0.865 121.104 120.400 -0.269 0.000 2.706 402 K HA 0.100 4.422 4.320 0.002 0.000 0.217 402 K C 0.504 177.001 176.600 -0.172 0.000 1.019 402 K CA 0.241 56.383 56.287 -0.243 0.000 1.181 402 K CB 0.179 32.429 32.500 -0.415 0.000 0.940 402 K HN 0.319 nan 8.250 nan 0.000 0.491 403 L N -1.695 119.452 121.223 -0.127 0.000 2.885 403 L HA 0.150 4.491 4.340 0.002 0.000 0.263 403 L C 1.616 178.459 176.870 -0.045 0.000 1.033 403 L CA 0.364 55.157 54.840 -0.079 0.000 1.051 403 L CB 0.118 42.126 42.059 -0.085 0.000 1.860 403 L HN 0.030 nan 8.230 nan 0.000 0.544 404 A N -0.171 122.622 122.820 -0.046 0.000 2.067 404 A HA -0.085 4.236 4.320 0.002 0.000 0.217 404 A C 2.004 179.576 177.584 -0.020 0.000 1.156 404 A CA 1.015 53.036 52.037 -0.026 0.000 0.683 404 A CB -0.371 18.616 19.000 -0.022 0.000 0.808 404 A HN 0.415 nan 8.150 nan 0.000 0.455 405 M N 0.029 119.614 119.600 -0.025 0.000 2.279 405 M HA -0.089 4.393 4.480 0.002 0.000 0.264 405 M C 1.378 177.673 176.300 -0.008 0.000 1.062 405 M CA 1.674 56.964 55.300 -0.016 0.000 1.099 405 M CB -0.249 32.339 32.600 -0.020 0.000 1.394 405 M HN 0.688 nan 8.290 nan 0.000 0.426 406 T N -3.799 110.751 114.554 -0.006 0.000 2.512 406 T HA 0.303 4.654 4.350 0.002 0.000 0.211 406 T C 0.643 175.347 174.700 0.007 0.000 0.767 406 T CA -0.927 61.177 62.100 0.007 0.000 1.287 406 T CB 1.620 70.500 68.868 0.019 0.000 1.656 406 T HN -0.130 nan 8.240 nan 0.000 0.479 407 K N 0.089 120.500 120.400 0.017 0.000 3.956 407 K HA 0.449 4.771 4.320 0.002 0.000 0.194 407 K C 0.917 177.525 176.600 0.015 0.000 1.153 407 K CA 0.672 56.968 56.287 0.015 0.000 1.676 407 K CB 0.208 32.720 32.500 0.020 0.000 2.322 407 K HN 0.656 nan 8.250 nan 0.000 0.493 408 T N -0.329 114.239 114.554 0.024 0.000 3.680 408 T HA -0.012 4.339 4.350 0.002 0.000 0.299 408 T C 1.064 175.787 174.700 0.040 0.000 0.922 408 T CA -0.180 61.935 62.100 0.026 0.000 1.100 408 T CB -0.556 68.324 68.868 0.020 0.000 1.149 408 T HN 0.288 nan 8.240 nan 0.000 0.507 409 N N 1.868 120.587 118.700 0.031 0.000 2.205 409 N HA -0.130 4.611 4.740 0.002 0.000 0.186 409 N C -0.372 175.171 175.510 0.054 0.000 1.015 409 N CA 1.266 54.332 53.050 0.026 0.000 0.862 409 N CB -0.087 38.398 38.487 -0.003 0.000 0.986 409 N HN 0.344 nan 8.380 nan 0.000 0.429 410 D N 0.745 121.192 120.400 0.080 0.000 3.038 410 D HA 0.036 4.677 4.640 0.002 0.000 0.243 410 D C 0.261 176.653 176.300 0.152 0.000 1.245 410 D CA -0.072 54.028 54.000 0.167 0.000 0.871 410 D CB 0.352 41.255 40.800 0.171 0.000 1.089 410 D HN 0.292 nan 8.370 nan 0.000 0.464 411 D N -0.312 120.177 120.400 0.148 0.000 2.191 411 D HA -0.088 4.553 4.640 0.002 0.000 0.221 411 D C 1.286 177.698 176.300 0.187 0.000 1.006 411 D CA 0.414 54.493 54.000 0.132 0.000 0.910 411 D CB 0.051 40.920 40.800 0.116 0.000 1.031 411 D HN 0.105 nan 8.370 nan 0.000 0.447 412 F N -0.073 119.928 119.950 0.085 0.000 2.293 412 F HA 0.035 4.563 4.527 0.002 0.000 0.297 412 F C 1.789 177.655 175.800 0.111 0.000 1.089 412 F CA 0.495 58.546 58.000 0.084 0.000 1.377 412 F CB -0.422 38.627 39.000 0.083 0.000 1.051 412 F HN 0.015 nan 8.300 nan 0.000 0.511 413 F N 1.374 121.317 119.950 -0.011 0.000 2.250 413 F HA -0.154 4.374 4.527 0.002 0.000 0.301 413 F C 1.590 177.308 175.800 -0.136 0.000 1.077 413 F CA 1.717 59.663 58.000 -0.089 0.000 1.348 413 F CB -0.282 38.714 39.000 -0.006 0.000 1.040 413 F HN 0.059 nan 8.300 nan 0.000 0.509 414 E N -0.738 119.392 120.200 -0.116 0.000 2.685 414 E HA 0.130 4.481 4.350 0.002 0.000 0.208 414 E C -0.159 176.350 176.600 -0.151 0.000 0.996 414 E CA -0.062 56.231 56.400 -0.178 0.000 1.054 414 E CB 0.515 30.188 29.700 -0.045 0.000 1.075 414 E HN 0.221 nan 8.360 nan 0.000 0.460 415 M N 0.713 120.183 119.600 -0.217 0.000 4.590 415 M HA 0.251 4.733 4.480 0.002 0.000 0.545 415 M C -0.294 175.822 176.300 -0.307 0.000 2.120 415 M CA 0.318 55.529 55.300 -0.149 0.000 0.513 415 M CB 0.676 33.283 32.600 0.012 0.000 1.450 415 M HN -0.026 nan 8.290 nan 0.000 0.599 416 M N 0.380 119.682 119.600 -0.497 0.000 2.652 416 M HA 0.147 4.629 4.480 0.002 0.000 0.226 416 M C 0.517 176.705 176.300 -0.187 0.000 1.244 416 M CA 0.067 55.007 55.300 -0.600 0.000 0.986 416 M CB -0.150 32.076 32.600 -0.625 0.000 1.666 416 M HN 0.099 nan 8.290 nan 0.000 0.460 417 K N 0.000 120.351 120.400 -0.081 0.000 2.780 417 K HA 0.000 4.321 4.320 0.002 0.000 0.191 417 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 417 K CB 0.000 32.508 32.500 0.013 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543