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 1rzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 I N 1.885 122.370 120.570 -0.141 0.000 2.509 2 I HA 0.729 4.900 4.170 0.001 0.000 0.293 2 I C -1.230 174.743 176.117 -0.239 0.000 1.020 2 I CA -1.044 60.078 61.300 -0.297 0.000 1.088 2 I CB 2.112 39.967 38.000 -0.241 0.000 1.267 2 I HN 0.368 nan 8.210 nan 0.000 0.430 3 V N 6.625 126.358 119.914 -0.301 0.000 2.288 3 V HA 0.206 4.326 4.120 0.001 0.000 0.266 3 V C 0.314 176.319 176.094 -0.150 0.000 1.048 3 V CA -0.534 61.625 62.300 -0.234 0.000 0.842 3 V CB 1.011 32.637 31.823 -0.329 0.000 1.064 3 V HN 0.574 nan 8.190 nan 0.000 0.472 4 V N 7.110 126.966 119.914 -0.097 0.000 2.470 4 V HA 0.258 4.379 4.120 0.001 0.000 0.276 4 V C 0.357 176.425 176.094 -0.043 0.000 1.040 4 V CA -0.040 62.218 62.300 -0.068 0.000 1.008 4 V CB 0.970 32.765 31.823 -0.046 0.000 0.990 4 V HN 0.584 nan 8.190 nan 0.000 0.477 5 L N 4.491 125.689 121.223 -0.043 0.000 2.399 5 L HA 0.462 4.802 4.340 0.001 0.000 0.265 5 L C 0.492 177.350 176.870 -0.019 0.000 1.089 5 L CA -0.815 54.011 54.840 -0.024 0.000 0.802 5 L CB 0.894 42.938 42.059 -0.026 0.000 1.180 5 L HN 0.502 nan 8.230 nan 0.000 0.454 6 K N 1.934 122.328 120.400 -0.010 0.000 2.382 6 K HA 0.061 4.381 4.320 0.001 0.000 0.275 6 K C -1.580 175.013 176.600 -0.011 0.000 1.009 6 K CA -1.015 55.267 56.287 -0.008 0.000 0.970 6 K CB 0.439 32.937 32.500 -0.003 0.000 0.934 6 K HN 0.236 nan 8.250 nan 0.000 0.479 7 P HA -0.249 nan 4.420 nan 0.000 0.222 7 P C 0.323 177.616 177.300 -0.012 0.000 1.152 7 P CA 1.449 64.542 63.100 -0.012 0.000 0.838 7 P CB 0.222 31.917 31.700 -0.008 0.000 0.771 8 G N -2.882 105.912 108.800 -0.010 0.000 4.238 8 G HA2 0.161 4.121 3.960 0.001 0.000 0.292 8 G HA3 0.161 4.121 3.960 0.001 0.000 0.292 8 G C 0.035 174.929 174.900 -0.009 0.000 1.036 8 G CA -0.038 45.056 45.100 -0.009 0.000 0.812 8 G HN 0.072 nan 8.290 nan 0.000 0.489 9 S N 0.686 116.379 115.700 -0.011 0.000 2.563 9 S HA 0.334 4.805 4.470 0.001 0.000 0.269 9 S C 1.339 175.933 174.600 -0.011 0.000 1.364 9 S CA 0.595 58.789 58.200 -0.010 0.000 1.010 9 S CB 0.872 64.064 63.200 -0.013 0.000 0.877 9 S HN 0.690 nan 8.310 nan 0.000 0.549 10 T N -0.768 113.780 114.554 -0.009 0.000 2.946 10 T HA 0.427 4.777 4.350 0.001 0.000 0.295 10 T C 0.791 175.484 174.700 -0.011 0.000 1.143 10 T CA -0.343 61.752 62.100 -0.009 0.000 0.944 10 T CB 0.291 69.155 68.868 -0.006 0.000 1.800 10 T HN 0.521 nan 8.240 nan 0.000 0.590 11 E N -0.442 119.752 120.200 -0.010 0.000 2.473 11 E HA 0.146 4.496 4.350 0.001 0.000 0.204 11 E C 1.671 178.266 176.600 -0.009 0.000 0.994 11 E CA 0.388 56.781 56.400 -0.011 0.000 0.945 11 E CB -0.100 29.593 29.700 -0.011 0.000 0.990 11 E HN 0.727 nan 8.360 nan 0.000 0.493 12 E N 0.208 120.404 120.200 -0.007 0.000 2.230 12 E HA -0.052 4.298 4.350 0.001 0.000 0.192 12 E C 1.052 177.651 176.600 -0.001 0.000 0.987 12 E CA 1.018 57.416 56.400 -0.005 0.000 0.841 12 E CB 0.158 29.855 29.700 -0.004 0.000 0.783 12 E HN 0.244 nan 8.360 nan 0.000 0.481 13 D N 0.570 120.969 120.400 -0.001 0.000 2.162 13 D HA -0.037 4.604 4.640 0.001 0.000 0.203 13 D C 1.959 178.263 176.300 0.007 0.000 0.967 13 D CA 0.646 54.649 54.000 0.005 0.000 0.840 13 D CB 0.086 40.887 40.800 0.003 0.000 0.972 13 D HN 0.188 nan 8.370 nan 0.000 0.482 14 I N 0.961 121.529 120.570 -0.003 0.000 2.226 14 I HA -0.237 3.934 4.170 0.001 0.000 0.245 14 I C 2.400 178.517 176.117 -0.001 0.000 1.100 14 I CA 1.039 62.334 61.300 -0.009 0.000 1.374 14 I CB -0.093 37.895 38.000 -0.019 0.000 1.057 14 I HN -0.120 nan 8.210 nan 0.000 0.413 15 R N 0.405 120.905 120.500 -0.001 0.000 2.148 15 R HA -0.100 4.241 4.340 0.001 0.000 0.227 15 R C 2.274 178.582 176.300 0.012 0.000 1.103 15 R CA 0.725 56.825 56.100 0.001 0.000 0.983 15 R CB -0.082 30.215 30.300 -0.004 0.000 0.874 15 R HN 0.232 nan 8.270 nan 0.000 0.451 16 K N 0.404 120.815 120.400 0.019 0.000 2.001 16 K HA -0.063 4.258 4.320 0.001 0.000 0.208 16 K C 2.120 178.758 176.600 0.064 0.000 1.048 16 K CA 1.046 57.350 56.287 0.028 0.000 0.932 16 K CB -0.392 32.123 32.500 0.026 0.000 0.715 16 K HN 0.028 nan 8.250 nan 0.000 0.437 17 V N 1.465 121.432 119.914 0.089 0.000 2.287 17 V HA -0.231 3.889 4.120 0.001 0.000 0.248 17 V C 2.568 178.771 176.094 0.181 0.000 1.053 17 V CA 1.573 63.980 62.300 0.179 0.000 1.027 17 V CB -0.524 31.359 31.823 0.099 0.000 0.646 17 V HN -0.017 nan 8.190 nan 0.000 0.447 18 V N 0.228 120.188 119.914 0.077 0.000 2.287 18 V HA -0.311 3.809 4.120 0.001 0.000 0.248 18 V C 2.495 178.623 176.094 0.056 0.000 1.053 18 V CA 2.441 64.769 62.300 0.047 0.000 1.027 18 V CB -0.818 31.006 31.823 0.000 0.000 0.646 18 V HN 0.562 nan 8.190 nan 0.000 0.447 19 K N 0.671 121.093 120.400 0.036 0.000 2.032 19 K HA -0.212 4.109 4.320 0.001 0.000 0.209 19 K C 1.938 178.544 176.600 0.011 0.000 1.048 19 K CA 1.967 58.260 56.287 0.010 0.000 0.927 19 K CB -0.932 31.564 32.500 -0.005 0.000 0.712 19 K HN 0.322 nan 8.250 nan 0.000 0.441 20 L N 0.474 121.718 121.223 0.035 0.000 2.042 20 L HA -0.042 4.299 4.340 0.001 0.000 0.210 20 L C 2.166 179.087 176.870 0.084 0.000 1.076 20 L CA 2.273 57.110 54.840 -0.005 0.000 0.749 20 L CB -1.110 40.890 42.059 -0.098 0.000 0.893 20 L HN 0.267 nan 8.230 nan 0.000 0.432 21 A N -0.705 122.270 122.820 0.257 0.000 1.883 21 A HA -0.257 4.064 4.320 0.001 0.000 0.217 21 A C 2.175 179.859 177.584 0.166 0.000 1.186 21 A CA 1.972 54.219 52.037 0.351 0.000 0.624 21 A CB -0.745 18.424 19.000 0.280 0.000 0.822 21 A HN 0.627 nan 8.150 nan 0.000 0.444 22 E N 0.066 120.308 120.200 0.070 0.000 2.268 22 E HA -0.088 4.262 4.350 0.001 0.000 0.195 22 E C 2.126 178.697 176.600 -0.049 0.000 0.995 22 E CA 0.893 57.300 56.400 0.011 0.000 0.836 22 E CB -0.110 29.583 29.700 -0.012 0.000 0.763 22 E HN 0.616 nan 8.360 nan 0.000 0.491 23 S N 0.255 115.888 115.700 -0.113 0.000 2.382 23 S HA -0.131 4.339 4.470 0.001 0.000 0.228 23 S C 0.814 175.127 174.600 -0.479 0.000 1.027 23 S CA 1.018 59.020 58.200 -0.330 0.000 0.991 23 S CB -0.095 62.818 63.200 -0.479 0.000 0.823 23 S HN 0.328 nan 8.310 nan 0.000 0.469 24 Y N 1.535 121.829 120.300 -0.009 0.000 2.756 24 Y HA 0.371 4.921 4.550 0.001 0.000 0.300 24 Y C 0.686 176.593 175.900 0.011 0.000 1.113 24 Y CA -1.079 57.020 58.100 -0.002 0.000 1.291 24 Y CB -1.037 37.421 38.460 -0.004 0.000 1.175 24 Y HN 0.259 nan 8.280 nan 0.000 0.534 25 N N 1.341 120.085 118.700 0.073 0.000 2.727 25 N HA -0.190 4.551 4.740 0.001 0.000 0.251 25 N C -1.418 174.136 175.510 0.073 0.000 1.040 25 N CA -0.065 53.019 53.050 0.055 0.000 0.712 25 N CB -0.800 37.715 38.487 0.047 0.000 0.912 25 N HN 0.324 nan 8.380 nan 0.000 0.545 26 L N 0.633 121.909 121.223 0.088 0.000 2.354 26 L HA 0.528 4.869 4.340 0.001 0.000 0.269 26 L C -0.096 176.801 176.870 0.046 0.000 1.005 26 L CA -0.969 53.921 54.840 0.082 0.000 0.819 26 L CB 1.772 43.914 42.059 0.139 0.000 1.311 26 L HN -0.009 nan 8.230 nan 0.000 0.423 27 K N 1.092 121.511 120.400 0.032 0.000 2.185 27 K HA 0.481 4.801 4.320 0.001 0.000 0.269 27 K C -1.017 175.547 176.600 -0.060 0.000 0.987 27 K CA -0.175 56.100 56.287 -0.021 0.000 0.865 27 K CB 1.429 33.942 32.500 0.022 0.000 1.090 27 K HN 0.483 nan 8.250 nan 0.000 0.450 28 C N 2.379 121.564 119.300 -0.191 0.000 2.358 28 C HA 0.530 4.991 4.460 0.001 0.000 0.354 28 C C -0.613 174.100 174.990 -0.461 0.000 1.183 28 C CA -0.670 58.226 59.018 -0.205 0.000 2.150 28 C CB 0.419 28.078 27.740 -0.136 0.000 2.361 28 C HN 0.700 nan 8.230 nan 0.000 0.535 29 H N 1.675 120.725 119.070 -0.033 0.000 3.240 29 H HA 0.314 4.870 4.556 0.001 0.000 0.326 29 H C -1.249 174.049 175.328 -0.050 0.000 1.015 29 H CA -0.326 55.730 56.048 0.014 0.000 1.504 29 H CB 1.092 30.941 29.762 0.144 0.000 1.754 29 H HN 0.391 nan 8.280 nan 0.000 0.505 30 I N 2.144 122.734 120.570 0.033 0.000 2.352 30 I HA 0.054 4.224 4.170 0.001 0.000 0.290 30 I C 0.905 177.016 176.117 -0.011 0.000 1.036 30 I CA 0.236 61.526 61.300 -0.017 0.000 1.336 30 I CB 1.192 39.174 38.000 -0.031 0.000 1.407 30 I HN 0.343 nan 8.210 nan 0.000 0.497 31 S N 6.688 122.350 115.700 -0.063 0.000 2.406 31 S HA 0.326 4.796 4.470 0.001 0.000 0.224 31 S C -0.060 174.450 174.600 -0.151 0.000 1.426 31 S CA -0.819 57.299 58.200 -0.136 0.000 1.179 31 S CB -0.205 62.885 63.200 -0.184 0.000 1.042 31 S HN 0.461 nan 8.310 nan 0.000 0.479 32 K N 3.034 123.364 120.400 -0.116 0.000 2.315 32 K HA 0.135 4.455 4.320 0.001 0.000 0.281 32 K C 1.051 177.583 176.600 -0.114 0.000 1.086 32 K CA -0.010 56.221 56.287 -0.094 0.000 1.042 32 K CB 0.160 32.622 32.500 -0.063 0.000 0.949 32 K HN 0.684 nan 8.250 nan 0.000 0.450 33 G N 1.727 110.463 108.800 -0.106 0.000 2.636 33 G HA2 -0.084 3.877 3.960 0.001 0.000 0.246 33 G HA3 -0.084 3.877 3.960 0.001 0.000 0.246 33 G C 0.584 175.444 174.900 -0.067 0.000 1.216 33 G CA -0.491 44.550 45.100 -0.098 0.000 0.854 33 G HN 0.548 nan 8.290 nan 0.000 0.572 34 Q N -0.344 119.423 119.800 -0.054 0.000 2.515 34 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 34 Q C 1.375 177.358 176.000 -0.027 0.000 0.971 34 Q CA 1.095 56.877 55.803 -0.034 0.000 0.952 34 Q CB 0.139 28.863 28.738 -0.024 0.000 0.999 34 Q HN 0.952 nan 8.270 nan 0.000 0.524 35 E N -0.572 119.609 120.200 -0.031 0.000 3.863 35 E HA 0.223 4.574 4.350 0.001 0.000 0.197 35 E C 0.176 176.759 176.600 -0.028 0.000 1.299 35 E CA -0.360 56.025 56.400 -0.024 0.000 1.522 35 E CB 0.506 30.194 29.700 -0.019 0.000 1.732 35 E HN -0.075 nan 8.360 nan 0.000 0.560 36 R N 0.991 121.471 120.500 -0.033 0.000 2.740 36 R HA 0.519 4.860 4.340 0.001 0.000 0.282 36 R C -1.119 175.150 176.300 -0.051 0.000 0.969 36 R CA -0.586 55.492 56.100 -0.036 0.000 0.918 36 R CB 2.172 32.455 30.300 -0.030 0.000 1.175 36 R HN -0.021 nan 8.270 nan 0.000 0.464 37 T N 1.892 116.415 114.554 -0.052 0.000 2.780 37 T HA 0.256 4.607 4.350 0.001 0.000 0.294 37 T C -0.274 174.379 174.700 -0.079 0.000 0.949 37 T CA -0.299 61.761 62.100 -0.066 0.000 1.074 37 T CB 0.868 69.702 68.868 -0.056 0.000 0.910 37 T HN 0.103 nan 8.240 nan 0.000 0.501 38 V N 5.456 125.310 119.914 -0.101 0.000 2.483 38 V HA 0.502 4.622 4.120 0.001 0.000 0.295 38 V C -0.067 175.925 176.094 -0.170 0.000 1.035 38 V CA -0.767 61.455 62.300 -0.129 0.000 0.896 38 V CB 1.637 33.388 31.823 -0.121 0.000 0.986 38 V HN 0.775 nan 8.190 nan 0.000 0.447 39 I N 4.068 124.504 120.570 -0.224 0.000 2.437 39 I HA 0.415 4.586 4.170 0.001 0.000 0.279 39 I C 0.858 176.706 176.117 -0.448 0.000 1.028 39 I CA -0.335 60.808 61.300 -0.261 0.000 1.142 39 I CB 1.542 39.421 38.000 -0.201 0.000 1.266 39 I HN 0.728 nan 8.210 nan 0.000 0.461 40 G N 7.348 115.746 108.800 -0.669 0.000 2.442 40 G HA2 0.450 4.411 3.960 0.001 0.000 0.249 40 G HA3 0.450 4.411 3.960 0.001 0.000 0.249 40 G C -0.288 174.295 174.900 -0.529 0.000 1.263 40 G CA -0.251 44.003 45.100 -1.410 0.000 0.846 40 G HN 0.392 nan 8.290 nan 0.000 0.555 41 I N 2.337 122.707 120.570 -0.334 0.000 2.406 41 I HA 0.422 4.593 4.170 0.001 0.000 0.290 41 I C -0.086 176.103 176.117 0.121 0.000 0.999 41 I CA -0.755 60.488 61.300 -0.095 0.000 1.124 41 I CB 1.526 39.365 38.000 -0.269 0.000 1.289 41 I HN 0.278 nan 8.210 nan 0.000 0.441 42 I N 4.341 124.994 120.570 0.139 0.000 2.465 42 I HA 0.788 4.958 4.170 0.001 0.000 0.291 42 I C 0.142 176.281 176.117 0.036 0.000 1.014 42 I CA -0.271 61.096 61.300 0.111 0.000 1.093 42 I CB 2.241 40.346 38.000 0.175 0.000 1.267 42 I HN 0.760 nan 8.210 nan 0.000 0.431 43 G N 4.200 112.990 108.800 -0.015 0.000 2.322 43 G HA2 -0.022 3.938 3.960 0.001 0.000 0.289 43 G HA3 -0.022 3.938 3.960 0.001 0.000 0.289 43 G C -0.369 174.498 174.900 -0.055 0.000 1.687 43 G CA -0.699 44.392 45.100 -0.015 0.000 0.944 43 G HN 0.541 nan 8.290 nan 0.000 0.718 44 D N 0.775 121.158 120.400 -0.029 0.000 2.106 44 D HA -0.137 4.504 4.640 0.001 0.000 0.191 44 D C 1.790 178.070 176.300 -0.034 0.000 0.997 44 D CA 2.009 55.994 54.000 -0.026 0.000 0.834 44 D CB 0.047 40.848 40.800 0.002 0.000 0.956 44 D HN 0.654 nan 8.370 nan 0.000 0.448 45 D N 0.756 121.148 120.400 -0.013 0.000 2.323 45 D HA -0.075 4.565 4.640 0.001 0.000 0.239 45 D C 1.663 177.940 176.300 -0.039 0.000 1.129 45 D CA -0.037 53.956 54.000 -0.011 0.000 0.865 45 D CB -0.536 40.269 40.800 0.009 0.000 0.913 45 D HN 0.398 nan 8.370 nan 0.000 0.517 46 R N 0.328 120.756 120.500 -0.119 0.000 2.080 46 R HA -0.222 4.119 4.340 0.001 0.000 0.236 46 R C 1.484 177.719 176.300 -0.109 0.000 1.137 46 R CA 1.090 57.099 56.100 -0.151 0.000 0.943 46 R CB -1.320 28.777 30.300 -0.339 0.000 0.846 46 R HN 0.238 nan 8.270 nan 0.000 0.431 47 Y N 1.243 121.567 120.300 0.041 0.000 2.274 47 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 47 Y C 2.633 178.540 175.900 0.011 0.000 1.145 47 Y CA 0.682 58.798 58.100 0.027 0.000 1.203 47 Y CB -0.087 38.380 38.460 0.012 0.000 0.984 47 Y HN -0.114 nan 8.280 nan 0.000 0.533 48 V N 0.037 120.018 119.914 0.111 0.000 2.255 48 V HA -0.261 3.860 4.120 0.001 0.000 0.247 48 V C 1.928 177.996 176.094 -0.044 0.000 1.051 48 V CA 2.063 64.375 62.300 0.020 0.000 1.018 48 V CB -0.551 31.252 31.823 -0.032 0.000 0.641 48 V HN 0.443 nan 8.190 nan 0.000 0.445 49 V N -1.700 118.158 119.914 -0.094 0.000 3.499 49 V HA 0.410 4.530 4.120 0.001 0.000 0.308 49 V C 1.995 178.094 176.094 0.009 0.000 1.319 49 V CA 0.635 62.823 62.300 -0.186 0.000 1.194 49 V CB -0.818 30.725 31.823 -0.466 0.000 1.072 49 V HN 0.319 nan 8.190 nan 0.000 0.426 50 A N 2.134 125.037 122.820 0.138 0.000 2.024 50 A HA -0.216 4.104 4.320 0.001 0.000 0.220 50 A C 2.006 179.695 177.584 0.175 0.000 1.164 50 A CA 1.918 54.106 52.037 0.252 0.000 0.643 50 A CB -0.556 18.563 19.000 0.198 0.000 0.806 50 A HN 0.793 nan 8.150 nan 0.000 0.451 51 D N 0.225 120.662 120.400 0.061 0.000 2.144 51 D HA -0.171 4.469 4.640 0.001 0.000 0.200 51 D C 1.534 177.828 176.300 -0.010 0.000 0.978 51 D CA 1.490 55.505 54.000 0.024 0.000 0.833 51 D CB -0.572 40.223 40.800 -0.007 0.000 0.961 51 D HN 0.494 nan 8.370 nan 0.000 0.470 52 K N -0.767 119.574 120.400 -0.098 0.000 2.211 52 K HA -0.018 4.302 4.320 0.001 0.000 0.203 52 K C 1.856 178.328 176.600 -0.214 0.000 1.050 52 K CA 0.714 56.886 56.287 -0.192 0.000 0.945 52 K CB -0.192 32.120 32.500 -0.314 0.000 0.732 52 K HN 0.120 nan 8.250 nan 0.000 0.451 53 F N 1.656 121.606 119.950 -0.000 0.000 2.219 53 F HA -0.022 4.506 4.527 0.001 0.000 0.294 53 F C 1.973 177.771 175.800 -0.002 0.000 1.086 53 F CA 0.947 58.947 58.000 0.000 0.000 1.330 53 F CB -0.211 38.785 39.000 -0.007 0.000 1.047 53 F HN -0.006 nan 8.300 nan 0.000 0.495 54 E N -0.353 119.954 120.200 0.180 0.000 2.265 54 E HA -0.139 4.211 4.350 0.001 0.000 0.196 54 E C 2.066 178.701 176.600 0.058 0.000 0.996 54 E CA 1.280 57.739 56.400 0.099 0.000 0.832 54 E CB -0.284 29.461 29.700 0.074 0.000 0.756 54 E HN 0.255 nan 8.360 nan 0.000 0.491 55 S N 0.742 116.466 115.700 0.039 0.000 2.461 55 S HA 0.016 4.487 4.470 0.001 0.000 0.228 55 S C 0.943 175.552 174.600 0.016 0.000 1.005 55 S CA 0.147 58.355 58.200 0.015 0.000 0.942 55 S CB -0.010 63.186 63.200 -0.008 0.000 0.776 55 S HN 0.152 nan 8.310 nan 0.000 0.514 56 L N 2.244 123.485 121.223 0.030 0.000 2.506 56 L HA -0.002 4.338 4.340 0.001 0.000 0.281 56 L C 1.756 178.643 176.870 0.028 0.000 1.228 56 L CA -0.172 54.687 54.840 0.031 0.000 0.850 56 L CB 0.243 42.337 42.059 0.059 0.000 1.110 56 L HN 0.113 nan 8.230 nan 0.000 0.496 57 D N 1.132 121.543 120.400 0.018 0.000 2.106 57 D HA -0.187 4.453 4.640 0.001 0.000 0.191 57 D C 1.486 177.795 176.300 0.015 0.000 0.997 57 D CA 1.679 55.687 54.000 0.013 0.000 0.834 57 D CB 0.156 40.961 40.800 0.008 0.000 0.956 57 D HN 0.636 nan 8.370 nan 0.000 0.448 58 C N 0.446 119.756 119.300 0.017 0.000 2.625 58 C HA 0.362 4.822 4.460 0.001 0.000 0.285 58 C C 0.199 175.198 174.990 0.016 0.000 1.279 58 C CA -0.729 58.297 59.018 0.013 0.000 1.698 58 C CB -0.856 26.889 27.740 0.008 0.000 1.821 58 C HN 0.072 nan 8.230 nan 0.000 0.600 59 V N 1.823 121.754 119.914 0.028 0.000 2.368 59 V HA 0.079 4.200 4.120 0.001 0.000 0.266 59 V C 1.250 177.357 176.094 0.021 0.000 1.045 59 V CA 0.336 62.654 62.300 0.031 0.000 0.899 59 V CB 0.980 32.844 31.823 0.068 0.000 1.006 59 V HN 0.501 nan 8.190 nan 0.000 0.470 60 E N 3.545 123.750 120.200 0.008 0.000 2.028 60 E HA -0.051 4.299 4.350 0.001 0.000 0.190 60 E C 0.762 177.368 176.600 0.009 0.000 0.984 60 E CA 1.262 57.666 56.400 0.006 0.000 0.800 60 E CB 0.407 30.106 29.700 -0.003 0.000 0.758 60 E HN 0.833 nan 8.360 nan 0.000 0.448 61 S N -1.497 114.206 115.700 0.005 0.000 2.625 61 S HA 0.553 5.023 4.470 0.001 0.000 0.271 61 S C -1.029 173.572 174.600 0.001 0.000 1.161 61 S CA -1.048 57.157 58.200 0.008 0.000 0.820 61 S CB 2.355 65.558 63.200 0.004 0.000 1.137 61 S HN -0.044 nan 8.310 nan 0.000 0.470 62 V N 1.385 121.306 119.914 0.011 0.000 2.488 62 V HA 0.550 4.670 4.120 0.001 0.000 0.293 62 V C -0.918 175.186 176.094 0.017 0.000 1.027 62 V CA -0.535 61.766 62.300 0.001 0.000 0.862 62 V CB 1.339 33.187 31.823 0.041 0.000 1.008 62 V HN 0.845 nan 8.190 nan 0.000 0.428 63 V N 4.396 124.314 119.914 0.007 0.000 2.513 63 V HA 0.539 4.659 4.120 0.001 0.000 0.299 63 V C 0.338 176.477 176.094 0.074 0.000 1.035 63 V CA -0.866 61.454 62.300 0.033 0.000 0.889 63 V CB 1.922 33.760 31.823 0.024 0.000 0.988 63 V HN 0.861 nan 8.190 nan 0.000 0.440 64 R N 2.480 123.034 120.500 0.090 0.000 2.438 64 R HA 0.462 4.802 4.340 0.001 0.000 0.287 64 R C -1.085 175.288 176.300 0.122 0.000 1.077 64 R CA -0.332 55.860 56.100 0.153 0.000 1.034 64 R CB 1.212 31.522 30.300 0.017 0.000 0.993 64 R HN 0.560 nan 8.270 nan 0.000 0.459 65 V N 7.365 127.389 119.914 0.184 0.000 2.304 65 V HA 0.085 4.205 4.120 0.001 0.000 0.262 65 V C 0.762 176.884 176.094 0.047 0.000 1.061 65 V CA -0.299 62.076 62.300 0.125 0.000 0.872 65 V CB 1.005 32.942 31.823 0.191 0.000 1.077 65 V HN 0.779 nan 8.190 nan 0.000 0.480 66 L N 5.015 126.236 121.223 -0.004 0.000 2.885 66 L HA 0.012 4.352 4.340 0.001 0.000 0.258 66 L C 1.117 177.919 176.870 -0.113 0.000 1.146 66 L CA 1.170 55.980 54.840 -0.050 0.000 0.922 66 L CB -0.889 41.145 42.059 -0.042 0.000 1.138 66 L HN 0.595 nan 8.230 nan 0.000 0.431 67 K N -1.191 119.093 120.400 -0.193 0.000 2.385 67 K HA 0.460 4.780 4.320 0.001 0.000 0.248 67 K C -2.188 174.158 176.600 -0.424 0.000 0.955 67 K CA -1.828 54.202 56.287 -0.429 0.000 0.816 67 K CB 1.512 33.530 32.500 -0.804 0.000 1.250 67 K HN -0.344 nan 8.250 nan 0.000 0.434 68 P HA -0.106 nan 4.420 nan 0.000 0.225 68 P C -0.232 176.937 177.300 -0.218 0.000 1.156 68 P CA 1.044 64.004 63.100 -0.233 0.000 0.787 68 P CB -0.054 31.581 31.700 -0.110 0.000 0.802 69 Y N -1.326 118.910 120.300 -0.107 0.000 2.320 69 Y HA 0.550 5.101 4.550 0.001 0.000 0.324 69 Y C 1.265 176.998 175.900 -0.279 0.000 1.190 69 Y CA -0.939 57.054 58.100 -0.177 0.000 1.215 69 Y CB 0.483 38.854 38.460 -0.149 0.000 1.221 69 Y HN -0.368 nan 8.280 nan 0.000 0.486 70 K N 2.070 122.295 120.400 -0.291 0.000 2.431 70 K HA 0.237 4.557 4.320 0.001 0.000 0.213 70 K C 1.709 177.703 176.600 -1.010 0.000 1.258 70 K CA 0.233 56.003 56.287 -0.861 0.000 0.845 70 K CB -0.430 31.432 32.500 -1.063 0.000 1.498 70 K HN 0.775 nan 8.250 nan 0.000 0.451 71 L N 2.514 123.339 121.223 -0.662 0.000 2.079 71 L HA -0.124 4.216 4.340 0.001 0.000 0.210 71 L C 2.326 179.179 176.870 -0.029 0.000 1.081 71 L CA 1.424 56.077 54.840 -0.313 0.000 0.752 71 L CB -0.809 41.089 42.059 -0.269 0.000 0.896 71 L HN 0.000 nan 8.230 nan 0.000 0.433 72 V N -3.259 116.588 119.914 -0.112 0.000 3.573 72 V HA 0.072 4.192 4.120 0.001 0.000 0.270 72 V C 1.312 177.311 176.094 -0.158 0.000 1.221 72 V CA 0.134 62.306 62.300 -0.213 0.000 1.163 72 V CB -0.767 30.845 31.823 -0.352 0.000 0.847 72 V HN 0.398 nan 8.190 nan 0.000 0.468 73 S N 0.087 115.834 115.700 0.078 0.000 2.601 73 S HA 0.378 4.848 4.470 0.001 0.000 0.271 73 S C 0.809 175.608 174.600 0.332 0.000 1.305 73 S CA -0.479 57.850 58.200 0.215 0.000 1.022 73 S CB 1.294 64.632 63.200 0.231 0.000 0.940 73 S HN 0.452 nan 8.310 nan 0.000 0.525 74 R N 0.200 120.866 120.500 0.276 0.000 2.276 74 R HA 0.023 4.364 4.340 0.001 0.000 0.203 74 R C 1.366 177.813 176.300 0.245 0.000 1.017 74 R CA 0.685 56.954 56.100 0.282 0.000 1.010 74 R CB -0.115 30.305 30.300 0.199 0.000 0.900 74 R HN 0.747 nan 8.270 nan 0.000 0.469 75 E N -0.507 119.847 120.200 0.257 0.000 2.072 75 E HA -0.122 4.228 4.350 0.001 0.000 0.190 75 E C 1.095 177.860 176.600 0.275 0.000 0.982 75 E CA 1.127 57.666 56.400 0.232 0.000 0.803 75 E CB -0.037 29.809 29.700 0.244 0.000 0.755 75 E HN 0.159 nan 8.360 nan 0.000 0.453 76 F N -0.558 119.451 119.950 0.099 0.000 2.367 76 F HA -0.002 4.526 4.527 0.001 0.000 0.298 76 F C 1.263 177.119 175.800 0.094 0.000 1.094 76 F CA 1.073 59.123 58.000 0.083 0.000 1.409 76 F CB 0.397 39.452 39.000 0.092 0.000 1.064 76 F HN 0.061 nan 8.300 nan 0.000 0.528 77 H N -0.557 118.613 119.070 0.167 0.000 2.596 77 H HA 0.227 4.783 4.556 0.001 0.000 0.240 77 H C -2.294 173.027 175.328 -0.011 0.000 1.406 77 H CA -1.697 54.324 56.048 -0.045 0.000 1.504 77 H CB 1.052 30.581 29.762 -0.388 0.000 1.688 77 H HN -0.065 nan 8.280 nan 0.000 0.546 78 P HA -0.169 nan 4.420 nan 0.000 0.217 78 P C -0.054 177.307 177.300 0.101 0.000 1.151 78 P CA 1.348 64.495 63.100 0.078 0.000 0.849 78 P CB 0.492 32.199 31.700 0.011 0.000 0.787 79 E N -0.009 120.213 120.200 0.037 0.000 2.343 79 E HA 0.119 4.470 4.350 0.001 0.000 0.269 79 E C -0.103 176.635 176.600 0.230 0.000 1.047 79 E CA -0.267 56.182 56.400 0.082 0.000 0.874 79 E CB -0.218 29.474 29.700 -0.013 0.000 1.033 79 E HN 0.066 nan 8.360 nan 0.000 0.409 80 D N 1.137 121.636 120.400 0.165 0.000 2.472 80 D HA 0.015 4.656 4.640 0.001 0.000 0.237 80 D C -0.380 176.017 176.300 0.162 0.000 1.141 80 D CA 0.494 54.588 54.000 0.156 0.000 0.875 80 D CB 0.484 41.334 40.800 0.084 0.000 1.192 80 D HN 0.151 nan 8.370 nan 0.000 0.450 81 T N 1.687 116.323 114.554 0.137 0.000 2.743 81 T HA 0.333 4.683 4.350 0.001 0.000 0.293 81 T C -0.093 174.616 174.700 0.015 0.000 0.945 81 T CA -0.510 61.644 62.100 0.089 0.000 1.030 81 T CB 0.620 69.560 68.868 0.120 0.000 0.912 81 T HN -0.026 nan 8.240 nan 0.000 0.483 82 V N 6.192 126.123 119.914 0.028 0.000 2.384 82 V HA 0.430 4.550 4.120 0.001 0.000 0.287 82 V C 0.170 176.257 176.094 -0.012 0.000 1.020 82 V CA -0.808 61.500 62.300 0.013 0.000 0.850 82 V CB 1.401 33.267 31.823 0.071 0.000 0.987 82 V HN 0.798 nan 8.190 nan 0.000 0.436 83 I N 4.103 124.644 120.570 -0.049 0.000 2.312 83 I HA 0.271 4.441 4.170 0.001 0.000 0.291 83 I C -0.291 175.759 176.117 -0.112 0.000 1.031 83 I CA -0.080 61.177 61.300 -0.072 0.000 1.293 83 I CB 1.138 39.089 38.000 -0.082 0.000 1.403 83 I HN 0.589 nan 8.210 nan 0.000 0.484 84 D N 7.113 127.451 120.400 -0.105 0.000 2.373 84 D HA 0.270 4.911 4.640 0.001 0.000 0.227 84 D C 0.488 176.676 176.300 -0.187 0.000 1.091 84 D CA -0.266 53.651 54.000 -0.139 0.000 0.840 84 D CB 1.208 41.959 40.800 -0.082 0.000 1.060 84 D HN 0.410 nan 8.370 nan 0.000 0.502 85 L N 3.002 124.034 121.223 -0.318 0.000 2.591 85 L HA 0.331 4.671 4.340 0.001 0.000 0.228 85 L C 1.705 178.330 176.870 -0.409 0.000 1.133 85 L CA 0.396 54.923 54.840 -0.522 0.000 0.880 85 L CB -0.142 41.274 42.059 -1.071 0.000 1.033 85 L HN 0.767 nan 8.230 nan 0.000 0.450 86 G N -0.058 108.628 108.800 -0.190 0.000 2.981 86 G HA2 -0.230 3.730 3.960 0.001 0.000 0.198 86 G HA3 -0.230 3.730 3.960 0.001 0.000 0.198 86 G C 0.410 175.328 174.900 0.030 0.000 1.806 86 G CA 0.063 45.154 45.100 -0.014 0.000 1.374 86 G HN 0.237 nan 8.290 nan 0.000 0.555 87 D N 0.756 121.234 120.400 0.129 0.000 2.431 87 D HA 0.456 5.097 4.640 0.001 0.000 0.213 87 D C 0.007 176.341 176.300 0.056 0.000 1.130 87 D CA 0.481 54.554 54.000 0.122 0.000 0.834 87 D CB 1.955 42.870 40.800 0.192 0.000 0.985 87 D HN 0.374 nan 8.370 nan 0.000 0.504 88 V N 1.095 120.966 119.914 -0.072 0.000 2.668 88 V HA 0.249 4.370 4.120 0.001 0.000 0.304 88 V C -0.419 175.499 176.094 -0.293 0.000 1.071 88 V CA -0.919 61.282 62.300 -0.166 0.000 0.894 88 V CB 2.935 34.700 31.823 -0.096 0.000 1.008 88 V HN -0.200 nan 8.190 nan 0.000 0.425 89 K N 5.240 125.379 120.400 -0.434 0.000 2.244 89 K HA 0.720 5.041 4.320 0.001 0.000 0.260 89 K C -1.195 175.168 176.600 -0.395 0.000 0.951 89 K CA -0.617 55.393 56.287 -0.461 0.000 0.826 89 K CB 2.691 34.811 32.500 -0.633 0.000 1.108 89 K HN 0.518 nan 8.250 nan 0.000 0.433 90 I N 2.197 122.657 120.570 -0.184 0.000 2.382 90 I HA 0.456 4.626 4.170 0.001 0.000 0.286 90 I C 0.418 176.502 176.117 -0.054 0.000 1.002 90 I CA -0.177 61.072 61.300 -0.086 0.000 1.135 90 I CB 1.508 39.451 38.000 -0.094 0.000 1.288 90 I HN 0.929 nan 8.210 nan 0.000 0.448 91 G N 5.212 113.998 108.800 -0.024 0.000 2.293 91 G HA2 -0.063 3.898 3.960 0.001 0.000 0.282 91 G HA3 -0.063 3.898 3.960 0.001 0.000 0.282 91 G C -0.117 174.744 174.900 -0.065 0.000 1.299 91 G CA -0.165 44.762 45.100 -0.289 0.000 1.018 91 G HN 0.894 nan 8.290 nan 0.000 0.478 92 N N -0.992 117.636 118.700 -0.121 0.000 1.099 92 N HA -0.210 4.530 4.740 0.001 0.000 0.125 92 N C 1.356 176.901 175.510 0.058 0.000 0.649 92 N CA 3.187 56.242 53.050 0.009 0.000 0.865 92 N CB -1.439 37.043 38.487 -0.010 0.000 1.240 92 N HN 2.332 nan 8.380 nan 0.000 0.580 93 G N -0.942 107.773 108.800 -0.142 0.000 3.496 93 G HA2 0.413 4.373 3.960 0.001 0.000 0.273 93 G HA3 0.413 4.373 3.960 0.001 0.000 0.273 93 G C -0.503 174.274 174.900 -0.205 0.000 1.279 93 G CA -0.166 44.846 45.100 -0.147 0.000 1.041 93 G HN 0.471 nan 8.290 nan 0.000 0.539 94 Y N -1.077 119.313 120.300 0.150 0.000 2.496 94 Y HA 0.644 5.195 4.550 0.001 0.000 0.331 94 Y C -0.695 175.351 175.900 0.243 0.000 1.140 94 Y CA -1.925 56.265 58.100 0.149 0.000 1.166 94 Y CB 1.819 40.326 38.460 0.079 0.000 1.249 94 Y HN 0.009 nan 8.280 nan 0.000 0.479 95 F N 1.576 121.671 119.950 0.243 0.000 2.646 95 F HA 0.426 4.954 4.527 0.001 0.000 0.364 95 F C -0.632 175.246 175.800 0.129 0.000 1.137 95 F CA -0.761 57.334 58.000 0.157 0.000 1.085 95 F CB 0.592 39.648 39.000 0.093 0.000 1.331 95 F HN 0.369 nan 8.300 nan 0.000 0.472 96 T N 6.912 121.312 114.554 -0.256 0.000 2.780 96 T HA 0.474 4.824 4.350 0.001 0.000 0.294 96 T C 0.204 174.702 174.700 -0.336 0.000 0.949 96 T CA -0.121 61.856 62.100 -0.205 0.000 1.074 96 T CB 0.676 69.471 68.868 -0.122 0.000 0.910 96 T HN 0.368 nan 8.240 nan 0.000 0.501 97 I N 4.200 124.681 120.570 -0.148 0.000 2.321 97 I HA 0.395 4.565 4.170 0.001 0.000 0.291 97 I C -0.117 176.007 176.117 0.013 0.000 0.998 97 I CA -0.594 60.665 61.300 -0.068 0.000 1.227 97 I CB 0.926 38.969 38.000 0.071 0.000 1.368 97 I HN 0.456 nan 8.210 nan 0.000 0.466 98 I N 6.173 126.753 120.570 0.017 0.000 2.354 98 I HA 0.699 4.869 4.170 0.001 0.000 0.292 98 I C 0.092 176.251 176.117 0.069 0.000 0.989 98 I CA -0.226 61.095 61.300 0.036 0.000 1.188 98 I CB 1.644 39.657 38.000 0.022 0.000 1.342 98 I HN 0.635 nan 8.210 nan 0.000 0.457 99 A N 4.326 127.165 122.820 0.030 0.000 2.566 99 A HA 1.034 5.354 4.320 0.001 0.000 0.292 99 A C -0.375 177.163 177.584 -0.076 0.000 1.112 99 A CA -0.290 51.727 52.037 -0.033 0.000 0.707 99 A CB 2.008 20.887 19.000 -0.200 0.000 1.302 99 A HN 0.961 nan 8.150 nan 0.000 0.409 100 G N -0.628 108.120 108.800 -0.088 0.000 2.356 100 G HA2 0.487 4.448 3.960 0.001 0.000 0.300 100 G HA3 0.487 4.448 3.960 0.001 0.000 0.300 100 G C -3.535 171.372 174.900 0.012 0.000 1.331 100 G CA -0.074 45.000 45.100 -0.044 0.000 0.905 100 G HN 0.734 nan 8.290 nan 0.000 0.587 101 P HA 0.278 nan 4.420 nan 0.000 0.276 101 P C 1.259 178.627 177.300 0.113 0.000 1.261 101 P CA 0.141 63.298 63.100 0.094 0.000 0.800 101 P CB 1.663 33.414 31.700 0.085 0.000 1.066 102 C N 1.377 120.761 119.300 0.141 0.000 2.455 102 C HA -0.013 4.447 4.460 0.001 0.000 0.281 102 C C 1.300 176.380 174.990 0.149 0.000 1.237 102 C CA 1.679 60.785 59.018 0.147 0.000 1.726 102 C CB -1.367 26.454 27.740 0.134 0.000 2.068 102 C HN 0.755 nan 8.230 nan 0.000 0.466 103 S N -0.020 115.785 115.700 0.174 0.000 2.513 103 S HA 0.655 5.125 4.470 0.001 0.000 0.299 103 S C -0.996 173.717 174.600 0.189 0.000 1.087 103 S CA -0.650 57.664 58.200 0.189 0.000 1.012 103 S CB 1.510 64.891 63.200 0.302 0.000 1.044 103 S HN 0.339 nan 8.310 nan 0.000 0.485 104 V N 3.091 123.097 119.914 0.152 0.000 2.479 104 V HA 0.123 4.243 4.120 0.001 0.000 0.281 104 V C 0.913 177.133 176.094 0.209 0.000 1.031 104 V CA 0.361 62.750 62.300 0.149 0.000 1.038 104 V CB 0.044 31.943 31.823 0.127 0.000 0.981 104 V HN 1.076 nan 8.190 nan 0.000 0.478 105 E N 3.234 123.523 120.200 0.149 0.000 2.431 105 E HA 0.397 4.747 4.350 0.001 0.000 0.200 105 E C 0.827 177.477 176.600 0.083 0.000 0.995 105 E CA 0.490 56.948 56.400 0.098 0.000 0.915 105 E CB 1.032 30.747 29.700 0.026 0.000 0.930 105 E HN 0.858 nan 8.360 nan 0.000 0.496 106 G N 0.290 109.142 108.800 0.086 0.000 2.356 106 G HA2 0.095 4.055 3.960 0.001 0.000 0.294 106 G HA3 0.095 4.055 3.960 0.001 0.000 0.294 106 G C -0.531 174.247 174.900 -0.203 0.000 1.423 106 G CA -0.751 44.357 45.100 0.014 0.000 0.806 106 G HN -0.061 nan 8.290 nan 0.000 0.527 107 R N -0.128 120.037 120.500 -0.558 0.000 2.073 107 R HA -0.062 4.279 4.340 0.001 0.000 0.229 107 R C 2.530 178.633 176.300 -0.328 0.000 1.120 107 R CA 2.153 57.775 56.100 -0.797 0.000 0.967 107 R CB -0.107 29.617 30.300 -0.961 0.000 0.862 107 R HN 0.632 nan 8.270 nan 0.000 0.436 108 E N 1.595 121.668 120.200 -0.212 0.000 2.031 108 E HA -0.264 4.087 4.350 0.001 0.000 0.193 108 E C 1.901 178.453 176.600 -0.081 0.000 0.994 108 E CA 1.822 58.153 56.400 -0.116 0.000 0.800 108 E CB -0.742 28.904 29.700 -0.091 0.000 0.752 108 E HN 0.530 nan 8.360 nan 0.000 0.447 109 M N 0.274 119.815 119.600 -0.097 0.000 2.149 109 M HA -0.020 4.461 4.480 0.001 0.000 0.261 109 M C 2.298 178.563 176.300 -0.058 0.000 1.064 109 M CA 1.646 56.882 55.300 -0.106 0.000 1.102 109 M CB -0.742 31.761 32.600 -0.161 0.000 1.369 109 M HN 0.134 nan 8.290 nan 0.000 0.408 110 L N 0.049 121.245 121.223 -0.045 0.000 2.072 110 L HA 0.012 4.352 4.340 0.001 0.000 0.205 110 L C 2.270 179.171 176.870 0.052 0.000 1.079 110 L CA 1.715 56.559 54.840 0.007 0.000 0.752 110 L CB -0.510 41.566 42.059 0.028 0.000 0.906 110 L HN 0.363 nan 8.230 nan 0.000 0.436 111 M N -0.800 118.829 119.600 0.050 0.000 2.159 111 M HA -0.207 4.274 4.480 0.001 0.000 0.263 111 M C 2.197 178.607 176.300 0.183 0.000 1.063 111 M CA 1.453 56.845 55.300 0.153 0.000 1.110 111 M CB -1.222 31.438 32.600 0.100 0.000 1.374 111 M HN 0.403 nan 8.290 nan 0.000 0.411 112 E N -0.127 120.152 120.200 0.131 0.000 2.051 112 E HA -0.162 4.188 4.350 0.001 0.000 0.192 112 E C 1.744 178.487 176.600 0.239 0.000 0.991 112 E CA 1.844 58.360 56.400 0.193 0.000 0.799 112 E CB 0.199 29.971 29.700 0.120 0.000 0.748 112 E HN 0.443 nan 8.360 nan 0.000 0.449 113 T N 0.495 115.165 114.554 0.193 0.000 2.777 113 T HA -0.081 4.269 4.350 0.001 0.000 0.266 113 T C 1.843 176.524 174.700 -0.031 0.000 1.040 113 T CA 1.137 63.329 62.100 0.152 0.000 1.141 113 T CB -0.190 68.735 68.868 0.094 0.000 0.868 113 T HN 0.270 nan 8.240 nan 0.000 0.444 114 A N 0.981 123.780 122.820 -0.034 0.000 1.930 114 A HA -0.150 4.170 4.320 0.001 0.000 0.217 114 A C 2.049 179.327 177.584 -0.509 0.000 1.175 114 A CA 1.743 53.700 52.037 -0.133 0.000 0.627 114 A CB -0.934 18.122 19.000 0.094 0.000 0.815 114 A HN 0.755 nan 8.150 nan 0.000 0.443 115 H N -2.035 116.575 119.070 -0.767 0.000 2.270 115 H HA -0.197 4.359 4.556 0.001 0.000 0.299 115 H C 2.017 177.055 175.328 -0.483 0.000 1.077 115 H CA 1.899 57.306 56.048 -1.068 0.000 1.294 115 H CB -0.316 29.215 29.762 -0.386 0.000 1.371 115 H HN 0.460 nan 8.280 nan 0.000 0.491 116 F N 1.652 121.294 119.950 -0.514 0.000 2.046 116 F HA -0.243 4.284 4.527 0.001 0.000 0.297 116 F C 2.375 177.884 175.800 -0.486 0.000 1.123 116 F CA 1.676 59.315 58.000 -0.601 0.000 1.199 116 F CB -0.879 37.559 39.000 -0.937 0.000 0.972 116 F HN 0.119 nan 8.300 nan 0.000 0.474 117 L N 0.287 121.101 121.223 -0.683 0.000 2.012 117 L HA -0.274 4.067 4.340 0.001 0.000 0.210 117 L C 2.803 179.431 176.870 -0.402 0.000 1.073 117 L CA 1.824 56.282 54.840 -0.636 0.000 0.748 117 L CB -1.239 40.572 42.059 -0.413 0.000 0.891 117 L HN 0.412 nan 8.230 nan 0.000 0.431 118 S N -0.565 114.941 115.700 -0.323 0.000 2.399 118 S HA -0.196 4.275 4.470 0.001 0.000 0.231 118 S C 1.580 176.079 174.600 -0.170 0.000 1.022 118 S CA 1.108 59.194 58.200 -0.190 0.000 0.983 118 S CB -0.432 62.690 63.200 -0.131 0.000 0.803 118 S HN 0.508 nan 8.310 nan 0.000 0.480 119 E N 0.721 120.775 120.200 -0.245 0.000 2.511 119 E HA 0.163 4.513 4.350 0.001 0.000 0.196 119 E C 1.147 177.634 176.600 -0.189 0.000 1.066 119 E CA 0.285 56.580 56.400 -0.176 0.000 0.871 119 E CB -0.158 29.432 29.700 -0.182 0.000 0.863 119 E HN 0.571 nan 8.360 nan 0.000 0.520 120 L N -0.600 120.472 121.223 -0.253 0.000 2.640 120 L HA 0.233 4.574 4.340 0.001 0.000 0.230 120 L C 1.223 178.029 176.870 -0.106 0.000 1.123 120 L CA 0.233 54.952 54.840 -0.203 0.000 0.900 120 L CB 0.501 42.388 42.059 -0.286 0.000 1.146 120 L HN 0.248 nan 8.230 nan 0.000 0.484 121 G N 0.151 108.900 108.800 -0.085 0.000 2.176 121 G HA2 -0.232 3.728 3.960 0.001 0.000 0.232 121 G HA3 -0.232 3.728 3.960 0.001 0.000 0.232 121 G C 0.200 175.092 174.900 -0.013 0.000 0.986 121 G CA -0.136 44.944 45.100 -0.033 0.000 0.643 121 G HN 0.057 nan 8.290 nan 0.000 0.522 122 V N 1.100 120.994 119.914 -0.033 0.000 2.470 122 V HA 0.345 4.466 4.120 0.001 0.000 0.276 122 V C 1.223 177.314 176.094 -0.006 0.000 1.040 122 V CA 0.800 63.099 62.300 -0.001 0.000 1.008 122 V CB 1.389 33.205 31.823 -0.011 0.000 0.990 122 V HN 0.350 nan 8.190 nan 0.000 0.477 123 K N 3.141 123.562 120.400 0.036 0.000 2.402 123 K HA 0.310 4.631 4.320 0.001 0.000 0.204 123 K C -0.559 176.115 176.600 0.124 0.000 1.056 123 K CA 0.077 56.403 56.287 0.065 0.000 1.069 123 K CB 1.353 33.922 32.500 0.115 0.000 0.888 123 K HN 0.483 nan 8.250 nan 0.000 0.546 124 V N 2.499 122.471 119.914 0.096 0.000 2.443 124 V HA 0.269 4.390 4.120 0.001 0.000 0.293 124 V C -0.967 175.162 176.094 0.058 0.000 1.021 124 V CA -0.971 61.398 62.300 0.114 0.000 0.848 124 V CB 1.596 33.474 31.823 0.091 0.000 0.998 124 V HN 0.074 nan 8.190 nan 0.000 0.424 125 L N 6.938 128.196 121.223 0.058 0.000 2.295 125 L HA 0.738 5.079 4.340 0.001 0.000 0.285 125 L C 0.257 177.152 176.870 0.041 0.000 1.035 125 L CA 0.049 54.908 54.840 0.032 0.000 0.806 125 L CB 1.131 43.209 42.059 0.032 0.000 1.214 125 L HN 0.818 nan 8.230 nan 0.000 0.426 126 R N 3.305 123.824 120.500 0.032 0.000 2.782 126 R HA 1.010 5.350 4.340 0.001 0.000 0.258 126 R C -0.724 175.603 176.300 0.044 0.000 1.055 126 R CA -0.611 55.515 56.100 0.043 0.000 1.065 126 R CB 1.495 31.826 30.300 0.053 0.000 1.172 126 R HN 0.843 nan 8.270 nan 0.000 0.510 127 G N -0.357 108.472 108.800 0.049 0.000 2.146 127 G HA2 0.352 4.312 3.960 0.001 0.000 0.261 127 G HA3 0.352 4.312 3.960 0.001 0.000 0.261 127 G C -0.940 173.980 174.900 0.033 0.000 1.745 127 G CA -0.563 44.569 45.100 0.053 0.000 0.905 127 G HN 0.773 nan 8.290 nan 0.000 0.746 128 G N -0.017 108.809 108.800 0.043 0.000 2.353 128 G HA2 0.677 4.638 3.960 0.001 0.000 0.284 128 G HA3 0.677 4.638 3.960 0.001 0.000 0.284 128 G C 0.898 175.760 174.900 -0.064 0.000 1.172 128 G CA 0.573 45.675 45.100 0.003 0.000 0.854 128 G HN 1.629 nan 8.290 nan 0.000 0.485 129 A N 2.465 125.174 122.820 -0.185 0.000 1.942 129 A HA 0.397 4.717 4.320 0.001 0.000 0.209 129 A C 0.166 177.460 177.584 -0.483 0.000 1.214 129 A CA 0.526 52.322 52.037 -0.402 0.000 0.686 129 A CB 0.103 18.715 19.000 -0.647 0.000 0.871 129 A HN 0.593 nan 8.150 nan 0.000 0.460 130 Y N 1.019 121.257 120.300 -0.104 0.000 2.328 130 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 130 Y C -0.255 175.575 175.900 -0.116 0.000 0.966 130 Y CA -1.272 56.752 58.100 -0.126 0.000 1.136 130 Y CB 1.251 39.651 38.460 -0.100 0.000 1.170 130 Y HN -0.062 nan 8.280 nan 0.000 0.470 131 K N 5.080 125.468 120.400 -0.020 0.000 2.235 131 K HA 0.352 4.672 4.320 0.001 0.000 0.266 131 K C -2.801 173.783 176.600 -0.028 0.000 0.980 131 K CA -2.251 54.015 56.287 -0.035 0.000 0.849 131 K CB 1.724 34.173 32.500 -0.084 0.000 1.098 131 K HN 0.341 nan 8.250 nan 0.000 0.445 132 P HA 0.138 nan 4.420 nan 0.000 0.238 132 P C -0.488 176.808 177.300 -0.007 0.000 1.794 132 P CA -0.507 62.582 63.100 -0.017 0.000 1.088 132 P CB 0.240 31.930 31.700 -0.017 0.000 1.923 133 R N 1.090 121.580 120.500 -0.017 0.000 2.539 133 R HA 0.191 4.531 4.340 0.001 0.000 0.275 133 R C 1.568 177.861 176.300 -0.012 0.000 1.077 133 R CA -0.210 55.888 56.100 -0.004 0.000 1.097 133 R CB -0.685 29.613 30.300 -0.004 0.000 1.018 133 R HN 0.238 nan 8.270 nan 0.000 0.483 134 T N 0.348 114.903 114.554 0.002 0.000 2.788 134 T HA -0.116 4.234 4.350 0.001 0.000 0.268 134 T C 0.958 175.640 174.700 -0.030 0.000 1.044 134 T CA 1.480 63.578 62.100 -0.004 0.000 1.139 134 T CB 0.053 68.924 68.868 0.004 0.000 0.867 134 T HN 0.513 nan 8.240 nan 0.000 0.454 135 S N 1.297 116.979 115.700 -0.031 0.000 2.489 135 S HA 0.315 4.785 4.470 0.001 0.000 0.291 135 S C -1.842 172.674 174.600 -0.139 0.000 1.151 135 S CA -1.932 56.223 58.200 -0.076 0.000 1.082 135 S CB 1.678 64.879 63.200 0.002 0.000 1.019 135 S HN 0.018 nan 8.310 nan 0.000 0.492 136 P HA -0.013 nan 4.420 nan 0.000 0.237 136 P C 0.130 177.264 177.300 -0.276 0.000 1.178 136 P CA 0.693 63.591 63.100 -0.337 0.000 0.766 136 P CB -0.074 31.341 31.700 -0.475 0.000 0.876 137 Y N -0.379 119.932 120.300 0.018 0.000 2.462 137 Y HA 0.200 4.751 4.550 0.001 0.000 0.261 137 Y C 1.596 177.524 175.900 0.046 0.000 1.146 137 Y CA -0.487 57.630 58.100 0.028 0.000 1.283 137 Y CB -0.582 37.893 38.460 0.024 0.000 1.090 137 Y HN -0.119 nan 8.280 nan 0.000 0.526 138 S N 0.214 116.003 115.700 0.149 0.000 2.645 138 S HA 0.146 4.616 4.470 0.001 0.000 0.266 138 S C -0.502 174.197 174.600 0.165 0.000 1.258 138 S CA -0.737 57.553 58.200 0.149 0.000 0.990 138 S CB 0.401 63.667 63.200 0.109 0.000 0.967 138 S HN 0.177 nan 8.310 nan 0.000 0.556 139 F N 2.228 122.208 119.950 0.049 0.000 2.590 139 F HA 0.049 4.576 4.527 0.000 0.000 0.389 139 F C 1.268 177.093 175.800 0.042 0.000 1.049 139 F CA 0.010 58.036 58.000 0.043 0.000 1.199 139 F CB 0.303 39.325 39.000 0.036 0.000 1.058 139 F HN 0.429 nan 8.300 nan 0.000 0.556 140 Q N 5.013 124.502 119.800 -0.518 0.000 2.319 140 Q HA 0.293 4.633 4.340 0.001 0.000 0.202 140 Q C 0.894 176.523 176.000 -0.618 0.000 0.896 140 Q CA 0.519 56.065 55.803 -0.428 0.000 0.942 140 Q CB 0.109 28.732 28.738 -0.191 0.000 1.083 140 Q HN 1.003 nan 8.270 nan 0.000 0.510 141 G N 0.293 108.249 108.800 -1.406 0.000 2.612 141 G HA2 -0.193 3.767 3.960 0.001 0.000 0.686 141 G HA3 -0.193 3.767 3.960 0.001 0.000 0.686 141 G C -0.058 174.555 174.900 -0.479 0.000 1.274 141 G CA -0.696 43.880 45.100 -0.874 0.000 0.849 141 G HN 0.178 nan 8.290 nan 0.000 0.595 142 L N 1.706 122.836 121.223 -0.156 0.000 2.558 142 L HA 0.386 4.727 4.340 0.001 0.000 0.225 142 L C 2.072 178.839 176.870 -0.173 0.000 1.128 142 L CA 1.119 55.929 54.840 -0.050 0.000 0.868 142 L CB -0.952 41.120 42.059 0.022 0.000 1.006 142 L HN 2.065 nan 8.230 nan 0.000 0.454 143 G N 0.790 109.402 108.800 -0.313 0.000 2.598 143 G HA2 -0.372 3.588 3.960 0.001 0.000 0.244 143 G HA3 -0.372 3.588 3.960 0.001 0.000 0.244 143 G C 0.559 175.167 174.900 -0.488 0.000 1.302 143 G CA 0.351 45.234 45.100 -0.360 0.000 0.903 143 G HN 0.315 nan 8.290 nan 0.000 0.575 144 E N 0.066 120.098 120.200 -0.280 0.000 2.187 144 E HA -0.249 4.101 4.350 0.001 0.000 0.199 144 E C 2.357 178.671 176.600 -0.477 0.000 1.004 144 E CA 1.887 58.085 56.400 -0.337 0.000 0.813 144 E CB -0.177 29.440 29.700 -0.139 0.000 0.736 144 E HN 0.513 nan 8.360 nan 0.000 0.468 145 K N -0.368 119.790 120.400 -0.404 0.000 2.009 145 K HA -0.161 4.159 4.320 0.001 0.000 0.210 145 K C 2.132 178.253 176.600 -0.800 0.000 1.049 145 K CA 1.651 57.603 56.287 -0.557 0.000 0.929 145 K CB -0.486 31.773 32.500 -0.403 0.000 0.714 145 K HN 0.222 nan 8.250 nan 0.000 0.440 146 G N 1.328 109.802 108.800 -0.542 0.000 2.469 146 G HA2 -0.252 3.708 3.960 0.001 0.000 0.219 146 G HA3 -0.252 3.708 3.960 0.001 0.000 0.219 146 G C 1.498 176.172 174.900 -0.376 0.000 1.150 146 G CA 0.994 45.868 45.100 -0.377 0.000 0.763 146 G HN 0.252 nan 8.290 nan 0.000 0.561 147 L N 0.035 120.947 121.223 -0.518 0.000 2.083 147 L HA -0.072 4.268 4.340 0.001 0.000 0.209 147 L C 2.900 179.434 176.870 -0.559 0.000 1.083 147 L CA 1.262 55.771 54.840 -0.551 0.000 0.752 147 L CB -0.430 41.135 42.059 -0.823 0.000 0.899 147 L HN 0.334 nan 8.230 nan 0.000 0.433 148 E N -0.650 119.159 120.200 -0.651 0.000 2.047 148 E HA -0.218 4.133 4.350 0.001 0.000 0.191 148 E C 2.193 178.781 176.600 -0.020 0.000 0.987 148 E CA 1.232 57.449 56.400 -0.305 0.000 0.799 148 E CB -0.164 29.360 29.700 -0.294 0.000 0.752 148 E HN 0.393 nan 8.360 nan 0.000 0.449 149 Y N 0.910 121.160 120.300 -0.083 0.000 2.165 149 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 149 Y C 2.237 178.131 175.900 -0.009 0.000 1.155 149 Y CA 0.716 58.796 58.100 -0.033 0.000 1.164 149 Y CB -0.892 37.548 38.460 -0.033 0.000 0.978 149 Y HN 0.033 nan 8.280 nan 0.000 0.513 150 L N -0.717 120.584 121.223 0.130 0.000 2.046 150 L HA -0.227 4.113 4.340 0.001 0.000 0.208 150 L C 2.655 179.583 176.870 0.097 0.000 1.077 150 L CA 1.531 56.425 54.840 0.090 0.000 0.747 150 L CB -0.426 41.657 42.059 0.040 0.000 0.896 150 L HN 0.029 nan 8.230 nan 0.000 0.432 151 R N 0.353 120.922 120.500 0.115 0.000 2.081 151 R HA -0.179 4.161 4.340 0.001 0.000 0.235 151 R C 2.125 178.483 176.300 0.096 0.000 1.131 151 R CA 1.572 57.754 56.100 0.137 0.000 0.960 151 R CB -0.293 30.157 30.300 0.250 0.000 0.856 151 R HN 0.344 nan 8.270 nan 0.000 0.436 152 E N -0.746 119.520 120.200 0.110 0.000 2.031 152 E HA -0.186 4.165 4.350 0.001 0.000 0.193 152 E C 1.802 178.426 176.600 0.040 0.000 0.994 152 E CA 1.316 57.762 56.400 0.077 0.000 0.800 152 E CB -0.202 29.570 29.700 0.121 0.000 0.752 152 E HN 0.439 nan 8.360 nan 0.000 0.447 153 A N 1.119 123.989 122.820 0.083 0.000 1.908 153 A HA -0.172 4.149 4.320 0.001 0.000 0.218 153 A C 2.350 180.007 177.584 0.121 0.000 1.181 153 A CA 2.027 54.138 52.037 0.123 0.000 0.627 153 A CB -0.779 18.315 19.000 0.157 0.000 0.818 153 A HN 0.396 nan 8.150 nan 0.000 0.445 154 A N -0.130 122.736 122.820 0.076 0.000 1.898 154 A HA -0.170 4.150 4.320 0.001 0.000 0.216 154 A C 1.794 179.360 177.584 -0.029 0.000 1.181 154 A CA 1.790 53.847 52.037 0.032 0.000 0.620 154 A CB -0.559 18.448 19.000 0.013 0.000 0.819 154 A HN 0.484 nan 8.150 nan 0.000 0.442 155 D N -0.455 119.923 120.400 -0.037 0.000 2.117 155 D HA -0.157 4.483 4.640 0.001 0.000 0.197 155 D C 1.893 178.123 176.300 -0.117 0.000 0.987 155 D CA 1.620 55.579 54.000 -0.069 0.000 0.829 155 D CB -0.228 40.545 40.800 -0.045 0.000 0.961 155 D HN 0.607 nan 8.370 nan 0.000 0.460 156 K N -0.353 119.938 120.400 -0.181 0.000 2.097 156 K HA -0.143 4.177 4.320 0.001 0.000 0.205 156 K C 0.987 177.300 176.600 -0.477 0.000 1.050 156 K CA 1.007 57.065 56.287 -0.382 0.000 0.938 156 K CB 0.035 32.183 32.500 -0.585 0.000 0.718 156 K HN 0.131 nan 8.250 nan 0.000 0.442 157 Y N -0.277 120.000 120.300 -0.039 0.000 2.555 157 Y HA 0.297 4.847 4.550 0.000 0.000 0.259 157 Y C 0.688 176.548 175.900 -0.068 0.000 1.179 157 Y CA -0.125 57.954 58.100 -0.036 0.000 1.230 157 Y CB 0.996 39.449 38.460 -0.012 0.000 1.146 157 Y HN 0.234 nan 8.280 nan 0.000 0.526 158 G N 1.276 110.072 108.800 -0.006 0.000 2.314 158 G HA2 -0.288 3.673 3.960 0.001 0.000 0.292 158 G HA3 -0.288 3.673 3.960 0.001 0.000 0.292 158 G C -0.124 174.663 174.900 -0.188 0.000 1.059 158 G CA 0.333 45.373 45.100 -0.101 0.000 0.982 158 G HN 0.283 nan 8.290 nan 0.000 0.505 159 M N -1.481 117.998 119.600 -0.202 0.000 2.821 159 M HA 0.713 5.193 4.480 0.001 0.000 0.304 159 M C -0.336 175.719 176.300 -0.409 0.000 1.233 159 M CA -1.067 54.093 55.300 -0.233 0.000 0.851 159 M CB 1.563 34.140 32.600 -0.039 0.000 1.723 159 M HN 0.057 nan 8.290 nan 0.000 0.493 160 Y N -0.304 120.010 120.300 0.022 0.000 2.446 160 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 160 Y C -0.213 175.701 175.900 0.023 0.000 1.055 160 Y CA -0.927 57.184 58.100 0.019 0.000 1.101 160 Y CB 1.459 39.921 38.460 0.004 0.000 1.221 160 Y HN 0.245 nan 8.280 nan 0.000 0.460 161 V N 3.163 123.181 119.914 0.173 0.000 2.532 161 V HA 0.572 4.692 4.120 0.001 0.000 0.295 161 V C -0.824 175.328 176.094 0.097 0.000 1.041 161 V CA -0.868 61.499 62.300 0.112 0.000 0.926 161 V CB 1.715 33.595 31.823 0.095 0.000 0.992 161 V HN 0.527 nan 8.190 nan 0.000 0.457 162 V N 4.190 124.146 119.914 0.070 0.000 2.569 162 V HA 0.810 4.930 4.120 0.001 0.000 0.301 162 V C -0.504 175.614 176.094 0.040 0.000 1.044 162 V CA 0.329 62.659 62.300 0.050 0.000 0.874 162 V CB 2.018 33.867 31.823 0.042 0.000 1.002 162 V HN 1.087 nan 8.190 nan 0.000 0.424 163 T N 4.072 118.646 114.554 0.032 0.000 2.843 163 T HA 0.457 4.808 4.350 0.001 0.000 0.302 163 T C -1.196 173.521 174.700 0.028 0.000 1.232 163 T CA -0.424 61.690 62.100 0.023 0.000 1.009 163 T CB 1.997 70.867 68.868 0.003 0.000 1.254 163 T HN 0.908 nan 8.240 nan 0.000 0.504 164 E N 1.136 121.357 120.200 0.035 0.000 2.249 164 E HA 0.618 4.968 4.350 0.001 0.000 0.280 164 E C -0.770 175.891 176.600 0.102 0.000 1.016 164 E CA -0.762 55.665 56.400 0.046 0.000 0.830 164 E CB 1.049 30.768 29.700 0.030 0.000 1.081 164 E HN 0.701 nan 8.360 nan 0.000 0.395 165 A N 5.353 128.199 122.820 0.042 0.000 2.294 165 A HA 0.156 4.476 4.320 0.001 0.000 0.316 165 A C 0.420 177.980 177.584 -0.041 0.000 1.359 165 A CA -0.496 51.546 52.037 0.010 0.000 0.956 165 A CB 0.455 19.424 19.000 -0.052 0.000 1.155 165 A HN 0.743 nan 8.150 nan 0.000 0.544 166 L N 2.841 124.020 121.223 -0.072 0.000 2.217 166 L HA 0.228 4.569 4.340 0.001 0.000 0.211 166 L C 1.044 177.837 176.870 -0.128 0.000 1.107 166 L CA 1.868 56.650 54.840 -0.097 0.000 0.783 166 L CB -0.286 41.712 42.059 -0.102 0.000 0.919 166 L HN 0.717 nan 8.230 nan 0.000 0.442 167 G N -2.456 106.246 108.800 -0.164 0.000 2.695 167 G HA2 0.319 4.280 3.960 0.001 0.000 0.290 167 G HA3 0.319 4.280 3.960 0.001 0.000 0.290 167 G C 0.044 174.878 174.900 -0.110 0.000 1.410 167 G CA -0.242 44.779 45.100 -0.132 0.000 0.844 167 G HN 0.078 nan 8.290 nan 0.000 0.478 168 E N -0.210 119.949 120.200 -0.068 0.000 2.171 168 E HA -0.150 4.200 4.350 0.001 0.000 0.197 168 E C 1.094 177.678 176.600 -0.025 0.000 0.997 168 E CA 1.369 57.754 56.400 -0.026 0.000 0.810 168 E CB 0.201 29.900 29.700 -0.002 0.000 0.738 168 E HN 0.415 nan 8.360 nan 0.000 0.467 169 D N 0.538 120.901 120.400 -0.061 0.000 2.348 169 D HA -0.081 4.559 4.640 0.001 0.000 0.216 169 D C 1.021 177.267 176.300 -0.090 0.000 0.970 169 D CA 0.618 54.584 54.000 -0.057 0.000 0.889 169 D CB -0.023 40.735 40.800 -0.070 0.000 0.912 169 D HN 0.156 nan 8.370 nan 0.000 0.524 170 D N 0.147 120.454 120.400 -0.155 0.000 2.249 170 D HA 0.006 4.646 4.640 0.001 0.000 0.205 170 D C 2.391 178.637 176.300 -0.090 0.000 0.962 170 D CA 0.008 53.893 54.000 -0.190 0.000 0.860 170 D CB 0.088 40.682 40.800 -0.343 0.000 0.955 170 D HN 0.227 nan 8.370 nan 0.000 0.505 171 L N 1.036 122.187 121.223 -0.121 0.000 2.051 171 L HA -0.201 4.139 4.340 0.001 0.000 0.214 171 L C -0.438 176.238 176.870 -0.324 0.000 1.076 171 L CA 1.628 56.295 54.840 -0.287 0.000 0.758 171 L CB -1.651 40.235 42.059 -0.288 0.000 0.890 171 L HN 0.082 nan 8.230 nan 0.000 0.433 172 P HA -0.173 nan 4.420 nan 0.000 0.214 172 P C 1.416 178.755 177.300 0.065 0.000 1.163 172 P CA 1.419 64.580 63.100 0.101 0.000 0.883 172 P CB 0.033 31.816 31.700 0.137 0.000 0.788 173 K N -0.591 119.866 120.400 0.096 0.000 2.025 173 K HA -0.073 4.247 4.320 0.001 0.000 0.207 173 K C 2.022 178.761 176.600 0.231 0.000 1.049 173 K CA 1.234 57.644 56.287 0.205 0.000 0.933 173 K CB -1.009 31.645 32.500 0.257 0.000 0.714 173 K HN -0.047 nan 8.250 nan 0.000 0.438 174 V N 1.517 121.510 119.914 0.131 0.000 2.332 174 V HA -0.279 3.842 4.120 0.001 0.000 0.248 174 V C 2.317 178.433 176.094 0.038 0.000 1.055 174 V CA 2.131 64.488 62.300 0.096 0.000 1.038 174 V CB -0.661 31.181 31.823 0.032 0.000 0.651 174 V HN 0.383 nan 8.190 nan 0.000 0.450 175 A N -0.960 121.816 122.820 -0.072 0.000 2.015 175 A HA -0.209 4.111 4.320 0.001 0.000 0.219 175 A C 2.277 179.868 177.584 0.012 0.000 1.163 175 A CA 1.650 53.649 52.037 -0.064 0.000 0.646 175 A CB -0.379 18.530 19.000 -0.152 0.000 0.806 175 A HN 0.630 nan 8.150 nan 0.000 0.448 176 E N -1.238 118.967 120.200 0.010 0.000 2.028 176 E HA -0.192 4.158 4.350 0.001 0.000 0.191 176 E C 1.601 178.091 176.600 -0.183 0.000 0.988 176 E CA 1.404 57.740 56.400 -0.107 0.000 0.799 176 E CB -0.174 29.404 29.700 -0.205 0.000 0.755 176 E HN 0.748 nan 8.360 nan 0.000 0.447 177 Y N 0.060 120.367 120.300 0.011 0.000 2.397 177 Y HA 0.232 4.782 4.550 0.001 0.000 0.292 177 Y C 1.035 176.944 175.900 0.015 0.000 1.115 177 Y CA 0.386 58.491 58.100 0.007 0.000 1.208 177 Y CB 0.183 38.638 38.460 -0.009 0.000 1.046 177 Y HN 0.029 nan 8.280 nan 0.000 0.552 178 A N -0.185 122.731 122.820 0.160 0.000 2.256 178 A HA 0.284 4.604 4.320 0.001 0.000 0.318 178 A C 0.465 178.102 177.584 0.089 0.000 1.103 178 A CA -0.298 51.805 52.037 0.111 0.000 0.860 178 A CB 0.486 19.535 19.000 0.082 0.000 1.182 178 A HN 0.271 nan 8.150 nan 0.000 0.501 179 D N -0.693 119.768 120.400 0.102 0.000 2.388 179 D HA 0.226 4.866 4.640 0.001 0.000 0.208 179 D C -0.245 176.088 176.300 0.053 0.000 1.035 179 D CA 1.042 55.105 54.000 0.105 0.000 0.875 179 D CB 0.499 41.424 40.800 0.208 0.000 0.984 179 D HN 0.440 nan 8.370 nan 0.000 0.508 180 I N 1.552 122.150 120.570 0.047 0.000 2.569 180 I HA 0.296 4.466 4.170 0.001 0.000 0.290 180 I C -0.691 175.436 176.117 0.016 0.000 1.088 180 I CA -0.714 60.598 61.300 0.020 0.000 1.047 180 I CB 2.879 40.888 38.000 0.014 0.000 1.237 180 I HN -0.328 nan 8.210 nan 0.000 0.421 181 I N 5.178 125.747 120.570 -0.001 0.000 2.342 181 I HA 0.255 4.426 4.170 0.001 0.000 0.291 181 I C 0.031 176.145 176.117 -0.005 0.000 1.010 181 I CA -0.222 61.070 61.300 -0.015 0.000 1.308 181 I CB 1.379 39.349 38.000 -0.050 0.000 1.400 181 I HN 0.590 nan 8.210 nan 0.000 0.488 182 Q N 6.680 126.479 119.800 -0.001 0.000 2.282 182 Q HA 0.495 4.836 4.340 0.001 0.000 0.260 182 Q C -1.396 174.599 176.000 -0.008 0.000 0.964 182 Q CA -0.715 55.089 55.803 0.001 0.000 0.880 182 Q CB 1.564 30.306 28.738 0.006 0.000 1.286 182 Q HN 0.483 nan 8.270 nan 0.000 0.445 183 I N 3.740 124.305 120.570 -0.009 0.000 2.382 183 I HA 0.366 4.536 4.170 0.001 0.000 0.286 183 I C 0.721 176.818 176.117 -0.033 0.000 1.002 183 I CA -0.278 61.008 61.300 -0.023 0.000 1.135 183 I CB 0.678 38.669 38.000 -0.016 0.000 1.288 183 I HN 0.805 nan 8.210 nan 0.000 0.448 184 G N 3.793 112.562 108.800 -0.052 0.000 2.634 184 G HA2 0.353 4.314 3.960 0.001 0.000 0.255 184 G HA3 0.353 4.314 3.960 0.001 0.000 0.255 184 G C 0.978 175.823 174.900 -0.092 0.000 1.205 184 G CA 0.216 45.275 45.100 -0.070 0.000 0.884 184 G HN 0.734 nan 8.290 nan 0.000 0.549 185 A N 0.302 123.065 122.820 -0.095 0.000 1.908 185 A HA -0.095 4.225 4.320 0.001 0.000 0.218 185 A C 2.337 179.789 177.584 -0.219 0.000 1.181 185 A CA 1.471 53.428 52.037 -0.133 0.000 0.627 185 A CB -0.298 18.696 19.000 -0.010 0.000 0.818 185 A HN 0.649 nan 8.150 nan 0.000 0.445 186 R N -0.450 119.967 120.500 -0.137 0.000 2.339 186 R HA 0.036 4.376 4.340 0.001 0.000 0.199 186 R C 0.160 176.351 176.300 -0.181 0.000 1.018 186 R CA 0.689 56.693 56.100 -0.161 0.000 1.036 186 R CB -0.067 30.207 30.300 -0.044 0.000 0.899 186 R HN 0.362 nan 8.270 nan 0.000 0.473 187 N N -0.293 118.302 118.700 -0.175 0.000 2.291 187 N HA 0.158 4.898 4.740 0.001 0.000 0.244 187 N C 0.566 175.945 175.510 -0.218 0.000 1.216 187 N CA 0.048 52.985 53.050 -0.188 0.000 0.879 187 N CB 1.163 39.568 38.487 -0.137 0.000 1.167 187 N HN 0.105 nan 8.380 nan 0.000 0.515 188 A N 0.486 123.166 122.820 -0.234 0.000 1.948 188 A HA -0.146 4.175 4.320 0.001 0.000 0.220 188 A C 1.515 178.938 177.584 -0.267 0.000 1.177 188 A CA 1.463 53.376 52.037 -0.207 0.000 0.636 188 A CB -0.027 18.826 19.000 -0.245 0.000 0.815 188 A HN 0.323 nan 8.150 nan 0.000 0.449 189 Q N -0.822 118.716 119.800 -0.435 0.000 2.141 189 Q HA 0.111 4.451 4.340 0.001 0.000 0.248 189 Q C -0.453 174.826 176.000 -1.201 0.000 0.834 189 Q CA -0.402 54.887 55.803 -0.856 0.000 1.096 189 Q CB 0.281 28.605 28.738 -0.689 0.000 1.189 189 Q HN 0.491 nan 8.270 nan 0.000 0.471 190 N N 0.706 119.002 118.700 -0.672 0.000 2.605 190 N HA 0.011 4.751 4.740 0.001 0.000 0.258 190 N C 0.162 175.401 175.510 -0.451 0.000 1.156 190 N CA 0.113 52.876 53.050 -0.479 0.000 1.008 190 N CB 0.081 38.410 38.487 -0.264 0.000 1.354 190 N HN 0.104 nan 8.380 nan 0.000 0.509 191 F N 1.899 121.682 119.950 -0.278 0.000 2.161 191 F HA -0.072 4.456 4.527 0.001 0.000 0.300 191 F C 2.179 177.866 175.800 -0.188 0.000 1.089 191 F CA 0.775 58.521 58.000 -0.424 0.000 1.282 191 F CB -0.109 38.558 39.000 -0.555 0.000 1.010 191 F HN 0.337 nan 8.300 nan 0.000 0.485 192 R N 0.050 120.581 120.500 0.052 0.000 2.081 192 R HA -0.128 4.212 4.340 0.001 0.000 0.235 192 R C 2.267 178.592 176.300 0.041 0.000 1.131 192 R CA 0.860 56.995 56.100 0.059 0.000 0.960 192 R CB -1.441 28.878 30.300 0.032 0.000 0.856 192 R HN 0.296 nan 8.270 nan 0.000 0.436 193 L N 1.046 122.263 121.223 -0.009 0.000 2.017 193 L HA -0.090 4.251 4.340 0.001 0.000 0.208 193 L C 2.255 179.141 176.870 0.026 0.000 1.073 193 L CA 1.500 56.337 54.840 -0.007 0.000 0.745 193 L CB -0.643 41.384 42.059 -0.055 0.000 0.894 193 L HN 0.070 nan 8.230 nan 0.000 0.432 194 L N -1.413 119.819 121.223 0.015 0.000 2.042 194 L HA -0.254 4.087 4.340 0.001 0.000 0.210 194 L C 2.537 179.489 176.870 0.137 0.000 1.076 194 L CA 1.527 56.409 54.840 0.070 0.000 0.749 194 L CB -0.763 41.344 42.059 0.079 0.000 0.893 194 L HN 0.229 nan 8.230 nan 0.000 0.432 195 S N -0.600 115.201 115.700 0.168 0.000 2.355 195 S HA -0.196 4.274 4.470 0.001 0.000 0.222 195 S C 1.956 176.636 174.600 0.133 0.000 1.031 195 S CA 1.395 59.704 58.200 0.182 0.000 0.993 195 S CB -0.069 63.251 63.200 0.200 0.000 0.859 195 S HN 0.208 nan 8.310 nan 0.000 0.453 196 K N 2.107 122.581 120.400 0.123 0.000 2.002 196 K HA 0.086 4.406 4.320 0.001 0.000 0.209 196 K C 2.033 178.765 176.600 0.220 0.000 1.048 196 K CA 1.499 57.871 56.287 0.142 0.000 0.930 196 K CB -0.860 31.719 32.500 0.132 0.000 0.714 196 K HN 0.211 nan 8.250 nan 0.000 0.438 197 A N 0.092 123.020 122.820 0.181 0.000 1.948 197 A HA -0.137 4.184 4.320 0.001 0.000 0.220 197 A C 2.380 180.091 177.584 0.211 0.000 1.177 197 A CA 2.185 54.332 52.037 0.183 0.000 0.636 197 A CB -1.455 17.587 19.000 0.070 0.000 0.815 197 A HN 0.518 nan 8.150 nan 0.000 0.449 198 G N -0.167 108.724 108.800 0.152 0.000 2.432 198 G HA2 -0.168 3.792 3.960 0.001 0.000 0.219 198 G HA3 -0.168 3.792 3.960 0.001 0.000 0.219 198 G C 1.903 176.870 174.900 0.112 0.000 1.135 198 G CA 1.637 46.808 45.100 0.118 0.000 0.767 198 G HN 0.883 nan 8.290 nan 0.000 0.550 199 S N -0.427 115.333 115.700 0.100 0.000 2.399 199 S HA -0.021 4.449 4.470 0.001 0.000 0.231 199 S C 1.047 175.624 174.600 -0.039 0.000 1.022 199 S CA 0.190 58.391 58.200 0.001 0.000 0.983 199 S CB -0.498 62.657 63.200 -0.075 0.000 0.803 199 S HN 0.329 nan 8.310 nan 0.000 0.480 200 Y N 2.393 122.706 120.300 0.022 0.000 2.457 200 Y HA 0.245 4.796 4.550 0.001 0.000 0.341 200 Y C 1.431 177.342 175.900 0.017 0.000 1.240 200 Y CA -0.194 57.917 58.100 0.019 0.000 1.437 200 Y CB 0.299 38.772 38.460 0.021 0.000 1.328 200 Y HN 0.161 nan 8.280 nan 0.000 0.588 201 N N 2.146 120.939 118.700 0.154 0.000 2.320 201 N HA 0.079 4.819 4.740 0.001 0.000 0.237 201 N C -0.561 174.998 175.510 0.082 0.000 1.129 201 N CA 0.105 53.210 53.050 0.091 0.000 0.854 201 N CB 0.314 38.833 38.487 0.053 0.000 1.083 201 N HN 0.529 nan 8.380 nan 0.000 0.504 202 K N 1.079 121.540 120.400 0.102 0.000 2.123 202 K HA 0.442 4.762 4.320 0.001 0.000 0.248 202 K C -2.523 174.099 176.600 0.037 0.000 0.969 202 K CA -1.746 54.576 56.287 0.059 0.000 0.882 202 K CB 0.916 33.449 32.500 0.055 0.000 1.080 202 K HN -0.158 nan 8.250 nan 0.000 0.441 203 P HA 0.040 nan 4.420 nan 0.000 0.271 203 P C -1.114 176.186 177.300 0.001 0.000 1.218 203 P CA -0.236 62.861 63.100 -0.005 0.000 0.780 203 P CB 0.638 32.319 31.700 -0.032 0.000 0.901 204 V N 4.161 124.075 119.914 -0.001 0.000 2.487 204 V HA 0.315 4.435 4.120 0.001 0.000 0.298 204 V C -0.036 176.058 176.094 -0.001 0.000 1.028 204 V CA -0.660 61.642 62.300 0.003 0.000 0.860 204 V CB 1.682 33.513 31.823 0.013 0.000 0.991 204 V HN 0.408 nan 8.190 nan 0.000 0.427 205 L N 5.936 127.163 121.223 0.006 0.000 2.259 205 L HA 0.566 4.907 4.340 0.001 0.000 0.288 205 L C -0.811 176.078 176.870 0.032 0.000 1.051 205 L CA -0.530 54.320 54.840 0.016 0.000 0.824 205 L CB 0.955 43.024 42.059 0.016 0.000 1.206 205 L HN 0.613 nan 8.230 nan 0.000 0.429 206 L N 5.854 127.111 121.223 0.057 0.000 2.257 206 L HA 0.390 4.730 4.340 0.001 0.000 0.290 206 L C -0.413 176.579 176.870 0.202 0.000 1.044 206 L CA -0.001 54.904 54.840 0.108 0.000 0.810 206 L CB 0.849 42.970 42.059 0.104 0.000 1.193 206 L HN 0.490 nan 8.230 nan 0.000 0.425 207 K N 4.879 125.340 120.400 0.102 0.000 2.205 207 K HA 0.317 4.638 4.320 0.001 0.000 0.279 207 K C -0.155 176.381 176.600 -0.107 0.000 1.027 207 K CA -0.656 55.640 56.287 0.015 0.000 0.932 207 K CB 1.145 33.612 32.500 -0.055 0.000 1.032 207 K HN 0.566 nan 8.250 nan 0.000 0.466 208 R N 1.252 121.446 120.500 -0.510 0.000 2.590 208 R HA 0.059 4.399 4.340 0.001 0.000 0.274 208 R C 0.015 176.049 176.300 -0.444 0.000 1.061 208 R CA -0.057 55.433 56.100 -1.016 0.000 1.081 208 R CB 0.475 29.841 30.300 -1.556 0.000 0.984 208 R HN 0.801 nan 8.270 nan 0.000 0.448 209 G N 2.831 111.411 108.800 -0.368 0.000 2.467 209 G HA2 0.156 4.116 3.960 0.001 0.000 0.257 209 G HA3 0.156 4.116 3.960 0.001 0.000 0.257 209 G C 0.427 175.152 174.900 -0.292 0.000 1.227 209 G CA -0.745 44.139 45.100 -0.360 0.000 0.835 209 G HN 0.738 nan 8.290 nan 0.000 0.556 210 F N -0.328 119.546 119.950 -0.126 0.000 2.699 210 F HA 0.299 4.827 4.527 0.000 0.000 0.298 210 F C 1.537 177.291 175.800 -0.077 0.000 1.154 210 F CA 0.063 58.000 58.000 -0.104 0.000 1.457 210 F CB 0.058 39.012 39.000 -0.077 0.000 1.106 210 F HN 0.287 nan 8.300 nan 0.000 0.585 211 M N 0.932 120.458 119.600 -0.123 0.000 2.911 211 M HA 0.304 4.784 4.480 0.001 0.000 0.381 211 M C -1.067 175.200 176.300 -0.055 0.000 1.287 211 M CA -0.083 55.206 55.300 -0.018 0.000 0.858 211 M CB -0.071 32.559 32.600 0.050 0.000 1.385 211 M HN -0.091 nan 8.290 nan 0.000 0.504 212 N N 0.478 119.129 118.700 -0.081 0.000 2.417 212 N HA 0.431 5.171 4.740 0.001 0.000 0.300 212 N C -0.335 175.172 175.510 -0.005 0.000 1.102 212 N CA -0.080 52.946 53.050 -0.040 0.000 0.886 212 N CB 1.738 40.190 38.487 -0.059 0.000 1.203 212 N HN 0.253 nan 8.380 nan 0.000 0.496 213 T N -1.656 112.925 114.554 0.046 0.000 2.868 213 T HA 0.329 4.680 4.350 0.001 0.000 0.292 213 T C 1.933 176.702 174.700 0.115 0.000 1.028 213 T CA -0.555 61.586 62.100 0.069 0.000 1.059 213 T CB 0.528 69.445 68.868 0.081 0.000 0.991 213 T HN 0.377 nan 8.240 nan 0.000 0.531 214 I N 0.438 121.085 120.570 0.128 0.000 2.248 214 I HA -0.183 3.987 4.170 0.001 0.000 0.248 214 I C 2.825 179.046 176.117 0.173 0.000 1.107 214 I CA 1.868 63.281 61.300 0.189 0.000 1.373 214 I CB -0.425 37.658 38.000 0.138 0.000 1.055 214 I HN 0.900 nan 8.210 nan 0.000 0.418 215 E N 1.269 121.571 120.200 0.170 0.000 2.051 215 E HA -0.249 4.101 4.350 0.001 0.000 0.192 215 E C 1.999 178.723 176.600 0.206 0.000 0.991 215 E CA 1.456 57.994 56.400 0.230 0.000 0.799 215 E CB 0.035 29.873 29.700 0.229 0.000 0.748 215 E HN 0.531 nan 8.360 nan 0.000 0.449 216 E N -0.047 120.264 120.200 0.185 0.000 2.106 216 E HA -0.179 4.172 4.350 0.001 0.000 0.192 216 E C 1.955 178.692 176.600 0.228 0.000 0.984 216 E CA 0.787 57.302 56.400 0.192 0.000 0.806 216 E CB -0.314 29.479 29.700 0.155 0.000 0.750 216 E HN 0.274 nan 8.360 nan 0.000 0.458 217 F N 2.117 122.077 119.950 0.016 0.000 2.065 217 F HA -0.203 4.325 4.527 0.001 0.000 0.298 217 F C 1.907 177.678 175.800 -0.049 0.000 1.112 217 F CA 1.435 59.421 58.000 -0.023 0.000 1.212 217 F CB -0.600 38.374 39.000 -0.043 0.000 0.975 217 F HN -0.084 nan 8.300 nan 0.000 0.476 218 L N -0.397 120.702 121.223 -0.206 0.000 2.131 218 L HA -0.240 4.100 4.340 0.001 0.000 0.210 218 L C 2.606 179.354 176.870 -0.203 0.000 1.092 218 L CA 1.010 55.563 54.840 -0.477 0.000 0.759 218 L CB -0.720 40.805 42.059 -0.889 0.000 0.903 218 L HN 0.218 nan 8.230 nan 0.000 0.435 219 L N -1.209 120.038 121.223 0.040 0.000 2.201 219 L HA -0.153 4.187 4.340 0.001 0.000 0.212 219 L C 2.588 179.613 176.870 0.258 0.000 1.105 219 L CA 0.712 55.647 54.840 0.159 0.000 0.775 219 L CB -0.186 42.002 42.059 0.216 0.000 0.913 219 L HN 0.189 nan 8.230 nan 0.000 0.440 220 S N -0.400 115.448 115.700 0.246 0.000 2.387 220 S HA -0.064 4.406 4.470 0.001 0.000 0.226 220 S C 2.152 176.869 174.600 0.195 0.000 1.026 220 S CA 0.973 59.359 58.200 0.311 0.000 0.972 220 S CB -0.052 63.278 63.200 0.216 0.000 0.814 220 S HN 0.496 nan 8.310 nan 0.000 0.477 221 A N 1.426 124.251 122.820 0.008 0.000 1.933 221 A HA -0.113 4.207 4.320 0.001 0.000 0.218 221 A C 1.955 179.521 177.584 -0.031 0.000 1.175 221 A CA 1.781 53.770 52.037 -0.080 0.000 0.628 221 A CB -0.596 18.238 19.000 -0.278 0.000 0.814 221 A HN 0.446 nan 8.150 nan 0.000 0.444 222 E N -1.017 119.165 120.200 -0.030 0.000 2.160 222 E HA -0.204 4.146 4.350 0.001 0.000 0.195 222 E C 1.512 178.088 176.600 -0.041 0.000 0.991 222 E CA 1.398 57.759 56.400 -0.065 0.000 0.810 222 E CB -0.475 29.177 29.700 -0.080 0.000 0.742 222 E HN 0.719 nan 8.360 nan 0.000 0.466 223 Y N -0.137 120.159 120.300 -0.006 0.000 2.224 223 Y HA -0.115 4.435 4.550 0.001 0.000 0.289 223 Y C 1.975 177.888 175.900 0.021 0.000 1.146 223 Y CA 1.472 59.585 58.100 0.023 0.000 1.182 223 Y CB -0.012 38.515 38.460 0.112 0.000 0.983 223 Y HN 0.110 nan 8.280 nan 0.000 0.524 224 I N -1.150 119.518 120.570 0.164 0.000 2.286 224 I HA -0.256 3.914 4.170 0.001 0.000 0.245 224 I C 2.548 178.692 176.117 0.044 0.000 1.104 224 I CA 0.998 62.355 61.300 0.096 0.000 1.397 224 I CB -0.625 37.410 38.000 0.058 0.000 1.072 224 I HN 0.138 nan 8.210 nan 0.000 0.417 225 A N 1.135 123.955 122.820 0.000 0.000 1.898 225 A HA -0.264 4.056 4.320 0.001 0.000 0.216 225 A C 2.044 179.608 177.584 -0.033 0.000 1.181 225 A CA 2.229 54.248 52.037 -0.031 0.000 0.620 225 A CB -0.955 17.998 19.000 -0.078 0.000 0.819 225 A HN 0.485 nan 8.150 nan 0.000 0.442 226 N N 0.101 118.769 118.700 -0.054 0.000 2.348 226 N HA -0.097 4.643 4.740 0.001 0.000 0.185 226 N C 1.178 176.692 175.510 0.007 0.000 1.019 226 N CA 1.525 54.543 53.050 -0.053 0.000 0.880 226 N CB -0.195 38.220 38.487 -0.120 0.000 0.965 226 N HN 0.292 nan 8.380 nan 0.000 0.437 227 S N -1.543 114.174 115.700 0.029 0.000 2.605 227 S HA 0.315 4.785 4.470 0.001 0.000 0.217 227 S C 1.069 175.697 174.600 0.047 0.000 0.958 227 S CA 0.325 58.553 58.200 0.046 0.000 0.919 227 S CB 0.252 63.491 63.200 0.066 0.000 0.780 227 S HN 0.651 nan 8.310 nan 0.000 0.507 228 G N 1.976 110.807 108.800 0.051 0.000 2.179 228 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 228 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 228 G C -0.170 174.760 174.900 0.050 0.000 0.990 228 G CA -0.257 44.877 45.100 0.058 0.000 0.646 228 G HN 0.441 nan 8.290 nan 0.000 0.517 229 N N 0.840 119.566 118.700 0.044 0.000 2.524 229 N HA 0.505 5.246 4.740 0.001 0.000 0.261 229 N C 0.852 176.376 175.510 0.023 0.000 0.998 229 N CA 0.330 53.404 53.050 0.040 0.000 0.915 229 N CB 1.301 39.819 38.487 0.052 0.000 1.187 229 N HN 0.306 nan 8.380 nan 0.000 0.507 230 T N -0.399 114.167 114.554 0.020 0.000 3.214 230 T HA 0.259 4.610 4.350 0.001 0.000 0.264 230 T C 0.251 174.950 174.700 -0.003 0.000 1.012 230 T CA -0.199 61.905 62.100 0.006 0.000 0.901 230 T CB -0.296 68.587 68.868 0.025 0.000 1.070 230 T HN 0.263 nan 8.240 nan 0.000 0.561 231 K N 2.299 122.697 120.400 -0.003 0.000 2.518 231 K HA 0.307 4.627 4.320 0.001 0.000 0.244 231 K C -0.591 175.993 176.600 -0.027 0.000 1.232 231 K CA -0.424 55.854 56.287 -0.014 0.000 1.189 231 K CB 0.107 32.603 32.500 -0.007 0.000 1.737 231 K HN 0.362 nan 8.250 nan 0.000 0.333 232 I N 2.780 123.320 120.570 -0.051 0.000 2.377 232 I HA 0.351 4.521 4.170 0.001 0.000 0.293 232 I C 0.236 176.307 176.117 -0.077 0.000 0.987 232 I CA -0.992 60.268 61.300 -0.066 0.000 1.185 232 I CB 1.315 39.253 38.000 -0.104 0.000 1.341 232 I HN 0.238 nan 8.210 nan 0.000 0.455 233 I N 6.599 127.141 120.570 -0.048 0.000 2.354 233 I HA 0.341 4.511 4.170 0.001 0.000 0.286 233 I C -0.071 176.046 176.117 0.001 0.000 1.007 233 I CA -0.508 60.775 61.300 -0.028 0.000 1.167 233 I CB 1.091 39.083 38.000 -0.014 0.000 1.320 233 I HN 0.267 nan 8.210 nan 0.000 0.458 234 L N 5.556 126.777 121.223 -0.004 0.000 2.395 234 L HA 0.432 4.772 4.340 0.001 0.000 0.269 234 L C -0.189 176.803 176.870 0.204 0.000 1.133 234 L CA -0.370 54.519 54.840 0.082 0.000 0.812 234 L CB 1.507 43.507 42.059 -0.099 0.000 1.125 234 L HN 0.646 nan 8.230 nan 0.000 0.452 235 C N 2.684 122.185 119.300 0.335 0.000 2.505 235 C HA 0.367 4.827 4.460 0.001 0.000 0.342 235 C C -0.183 174.858 174.990 0.086 0.000 1.121 235 C CA -0.715 58.407 59.018 0.174 0.000 1.306 235 C CB 0.919 28.715 27.740 0.094 0.000 1.897 235 C HN 0.851 nan 8.230 nan 0.000 0.446 236 E N 3.832 124.070 120.200 0.064 0.000 2.290 236 E HA 0.460 4.811 4.350 0.001 0.000 0.277 236 E C 0.446 177.032 176.600 -0.023 0.000 1.035 236 E CA 0.171 56.550 56.400 -0.034 0.000 0.873 236 E CB 0.537 30.250 29.700 0.021 0.000 1.029 236 E HN 0.683 nan 8.360 nan 0.000 0.419 237 R N 3.129 123.593 120.500 -0.060 0.000 2.642 237 R HA 0.492 4.833 4.340 0.001 0.000 0.435 237 R C 0.123 176.430 176.300 0.012 0.000 1.046 237 R CA -0.250 55.850 56.100 0.000 0.000 1.103 237 R CB -0.067 30.233 30.300 -0.001 0.000 1.425 237 R HN 0.675 nan 8.270 nan 0.000 0.586 238 G N 0.990 109.783 108.800 -0.012 0.000 2.705 238 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 238 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 238 G C -0.378 174.526 174.900 0.008 0.000 1.285 238 G CA -0.406 44.690 45.100 -0.007 0.000 0.800 238 G HN 0.578 nan 8.290 nan 0.000 0.611 239 I N -1.812 118.759 120.570 0.002 0.000 2.910 239 I HA 0.923 5.093 4.170 0.001 0.000 0.310 239 I C 0.216 176.345 176.117 0.020 0.000 1.043 239 I CA -1.733 59.592 61.300 0.042 0.000 1.053 239 I CB 2.063 40.075 38.000 0.019 0.000 1.242 239 I HN 0.663 nan 8.210 nan 0.000 0.452 240 R N 2.230 122.774 120.500 0.073 0.000 2.298 240 R HA 0.522 4.863 4.340 0.001 0.000 0.310 240 R C -0.233 176.066 176.300 -0.000 0.000 1.068 240 R CA 0.439 56.547 56.100 0.014 0.000 0.957 240 R CB 0.666 31.019 30.300 0.088 0.000 1.003 240 R HN 0.998 nan 8.270 nan 0.000 0.454 241 T N 0.459 114.975 114.554 -0.064 0.000 2.591 241 T HA 0.316 4.666 4.350 0.001 0.000 0.274 241 T C 0.585 175.245 174.700 -0.068 0.000 0.945 241 T CA -0.467 61.578 62.100 -0.090 0.000 1.087 241 T CB 0.228 68.918 68.868 -0.298 0.000 1.416 241 T HN 0.446 nan 8.240 nan 0.000 0.514 242 F N -0.426 119.523 119.950 -0.002 0.000 2.698 242 F HA 0.511 5.038 4.527 0.000 0.000 0.295 242 F C 0.687 176.482 175.800 -0.008 0.000 1.124 242 F CA -0.576 57.421 58.000 -0.005 0.000 1.426 242 F CB -0.576 38.424 39.000 -0.000 0.000 1.120 242 F HN 0.475 nan 8.300 nan 0.000 0.583 243 E N 2.306 122.148 120.200 -0.596 0.000 2.415 243 E HA 0.038 4.389 4.350 0.001 0.000 0.260 243 E C 0.451 176.980 176.600 -0.119 0.000 1.016 243 E CA 0.247 56.463 56.400 -0.307 0.000 0.924 243 E CB 0.807 30.278 29.700 -0.382 0.000 0.961 243 E HN 0.472 nan 8.360 nan 0.000 0.459 244 K N 3.444 123.825 120.400 -0.032 0.000 2.323 244 K HA 0.180 4.501 4.320 0.001 0.000 0.197 244 K C 1.551 178.133 176.600 -0.030 0.000 1.043 244 K CA 0.686 56.960 56.287 -0.021 0.000 0.997 244 K CB 0.332 32.839 32.500 0.012 0.000 0.807 244 K HN 0.462 nan 8.250 nan 0.000 0.497 245 A N 1.592 124.394 122.820 -0.031 0.000 2.125 245 A HA -0.070 4.250 4.320 0.001 0.000 0.219 245 A C 1.064 178.624 177.584 -0.039 0.000 1.156 245 A CA 1.319 53.339 52.037 -0.028 0.000 0.671 245 A CB -0.627 18.359 19.000 -0.023 0.000 0.794 245 A HN 0.387 nan 8.150 nan 0.000 0.459 246 T N -5.347 109.174 114.554 -0.056 0.000 2.906 246 T HA 0.546 4.897 4.350 0.001 0.000 0.295 246 T C 0.426 175.084 174.700 -0.070 0.000 1.075 246 T CA -0.529 61.535 62.100 -0.059 0.000 1.005 246 T CB 1.892 70.721 68.868 -0.065 0.000 1.136 246 T HN 0.166 nan 8.240 nan 0.000 0.498 247 R N 0.857 121.317 120.500 -0.067 0.000 2.075 247 R HA 0.090 4.430 4.340 0.001 0.000 0.232 247 R C 0.359 176.592 176.300 -0.112 0.000 1.126 247 R CA 1.109 57.159 56.100 -0.084 0.000 0.963 247 R CB 0.070 30.327 30.300 -0.072 0.000 0.858 247 R HN 0.688 nan 8.270 nan 0.000 0.435 248 N N -1.621 117.023 118.700 -0.093 0.000 2.774 248 N HA 0.171 4.911 4.740 0.001 0.000 0.264 248 N C -1.516 173.944 175.510 -0.082 0.000 1.415 248 N CA -0.550 52.442 53.050 -0.097 0.000 0.815 248 N CB 2.224 40.667 38.487 -0.074 0.000 1.514 248 N HN -0.169 nan 8.380 nan 0.000 0.523 249 T N 1.424 115.929 114.554 -0.081 0.000 2.801 249 T HA 0.243 4.593 4.350 0.001 0.000 0.306 249 T C 0.101 174.773 174.700 -0.046 0.000 1.020 249 T CA -0.439 61.612 62.100 -0.081 0.000 0.948 249 T CB 0.311 69.109 68.868 -0.116 0.000 0.962 249 T HN 0.240 nan 8.240 nan 0.000 0.465 250 L N 4.026 125.230 121.223 -0.032 0.000 2.584 250 L HA 0.164 4.504 4.340 0.001 0.000 0.272 250 L C 0.292 177.154 176.870 -0.014 0.000 1.195 250 L CA 0.166 54.998 54.840 -0.014 0.000 0.920 250 L CB 0.169 42.227 42.059 -0.002 0.000 1.173 250 L HN 0.470 nan 8.230 nan 0.000 0.489 251 D N 4.583 124.977 120.400 -0.011 0.000 2.522 251 D HA 0.022 4.662 4.640 0.001 0.000 0.218 251 D C 1.126 177.431 176.300 0.008 0.000 1.149 251 D CA -0.153 53.844 54.000 -0.004 0.000 0.981 251 D CB 0.170 40.967 40.800 -0.005 0.000 1.041 251 D HN 0.581 nan 8.370 nan 0.000 0.518 252 I N 2.341 122.916 120.570 0.009 0.000 2.454 252 I HA -0.206 3.964 4.170 0.001 0.000 0.254 252 I C 2.053 178.181 176.117 0.018 0.000 1.156 252 I CA 1.260 62.569 61.300 0.015 0.000 1.433 252 I CB -0.140 37.867 38.000 0.011 0.000 1.082 252 I HN 0.394 nan 8.210 nan 0.000 0.432 253 S N 0.280 115.991 115.700 0.018 0.000 2.474 253 S HA -0.008 4.462 4.470 0.001 0.000 0.235 253 S C 2.209 176.828 174.600 0.032 0.000 0.997 253 S CA 0.570 58.784 58.200 0.023 0.000 0.949 253 S CB -0.755 62.459 63.200 0.023 0.000 0.766 253 S HN 0.442 nan 8.310 nan 0.000 0.517 254 A N 1.669 124.511 122.820 0.037 0.000 1.940 254 A HA 0.039 4.360 4.320 0.001 0.000 0.219 254 A C 2.322 179.942 177.584 0.060 0.000 1.176 254 A CA 1.671 53.742 52.037 0.057 0.000 0.631 254 A CB -1.078 17.959 19.000 0.061 0.000 0.814 254 A HN 0.461 nan 8.150 nan 0.000 0.446 255 V N 1.144 121.084 119.914 0.043 0.000 2.223 255 V HA -0.162 3.959 4.120 0.001 0.000 0.244 255 V C 0.024 176.125 176.094 0.013 0.000 1.045 255 V CA 2.419 64.735 62.300 0.026 0.000 1.000 255 V CB -1.629 30.199 31.823 0.008 0.000 0.635 255 V HN 0.460 nan 8.190 nan 0.000 0.445 256 P HA -0.142 nan 4.420 nan 0.000 0.218 256 P C 1.831 179.147 177.300 0.026 0.000 1.149 256 P CA 1.636 64.743 63.100 0.013 0.000 0.817 256 P CB -0.016 31.691 31.700 0.013 0.000 0.785 257 I N -0.515 120.076 120.570 0.034 0.000 2.202 257 I HA -0.208 3.962 4.170 0.001 0.000 0.242 257 I C 2.646 178.785 176.117 0.036 0.000 1.091 257 I CA 1.369 62.694 61.300 0.042 0.000 1.368 257 I CB -0.546 37.485 38.000 0.051 0.000 1.058 257 I HN -0.171 nan 8.210 nan 0.000 0.410 258 I N 0.396 120.983 120.570 0.028 0.000 2.286 258 I HA -0.263 3.908 4.170 0.001 0.000 0.248 258 I C 2.644 178.762 176.117 0.002 0.000 1.115 258 I CA 1.283 62.579 61.300 -0.007 0.000 1.392 258 I CB -0.367 37.634 38.000 0.002 0.000 1.065 258 I HN 0.136 nan 8.210 nan 0.000 0.418 259 R N 0.569 121.087 120.500 0.030 0.000 2.152 259 R HA -0.193 4.147 4.340 0.001 0.000 0.232 259 R C 2.267 178.605 176.300 0.064 0.000 1.117 259 R CA 1.163 57.300 56.100 0.062 0.000 0.981 259 R CB -0.206 30.122 30.300 0.047 0.000 0.870 259 R HN 0.361 nan 8.270 nan 0.000 0.451 260 K N 0.571 121.003 120.400 0.052 0.000 2.098 260 K HA -0.072 4.248 4.320 0.001 0.000 0.203 260 K C 1.505 178.150 176.600 0.075 0.000 1.051 260 K CA 0.908 57.232 56.287 0.063 0.000 0.957 260 K CB 0.361 32.895 32.500 0.056 0.000 0.738 260 K HN -0.032 nan 8.250 nan 0.000 0.447 261 E N 0.514 120.752 120.200 0.064 0.000 2.170 261 E HA -0.005 4.345 4.350 0.001 0.000 0.191 261 E C 0.635 177.269 176.600 0.057 0.000 0.981 261 E CA 0.311 56.766 56.400 0.092 0.000 0.830 261 E CB 0.478 30.240 29.700 0.103 0.000 0.775 261 E HN 0.124 nan 8.360 nan 0.000 0.470 262 S N -0.741 114.936 115.700 -0.037 0.000 2.638 262 S HA 0.290 4.761 4.470 0.001 0.000 0.302 262 S C 0.313 174.872 174.600 -0.068 0.000 1.096 262 S CA -0.588 57.530 58.200 -0.137 0.000 0.953 262 S CB 0.868 63.867 63.200 -0.335 0.000 1.107 262 S HN 0.253 nan 8.310 nan 0.000 0.503 263 H N 1.363 120.411 119.070 -0.036 0.000 2.622 263 H HA 0.499 5.056 4.556 0.001 0.000 0.269 263 H C 0.194 175.476 175.328 -0.077 0.000 0.977 263 H CA -0.347 55.689 56.048 -0.019 0.000 1.179 263 H CB -0.333 29.422 29.762 -0.012 0.000 1.458 263 H HN 0.255 nan 8.280 nan 0.000 0.531 264 L N 3.063 124.023 121.223 -0.438 0.000 2.452 264 L HA 0.250 4.591 4.340 0.001 0.000 0.267 264 L C -1.934 174.871 176.870 -0.108 0.000 1.188 264 L CA -2.158 52.515 54.840 -0.279 0.000 0.821 264 L CB 0.485 42.324 42.059 -0.366 0.000 1.102 264 L HN 0.161 nan 8.230 nan 0.000 0.470 265 P HA 0.193 nan 4.420 nan 0.000 0.275 265 P C -0.937 176.460 177.300 0.162 0.000 1.227 265 P CA -0.235 62.850 63.100 -0.025 0.000 0.781 265 P CB 1.757 33.350 31.700 -0.179 0.000 0.906 266 I N 3.143 123.964 120.570 0.418 0.000 2.466 266 I HA 0.328 4.498 4.170 0.001 0.000 0.289 266 I C -0.991 175.221 176.117 0.158 0.000 1.026 266 I CA -1.109 60.309 61.300 0.197 0.000 1.078 266 I CB 1.050 39.127 38.000 0.128 0.000 1.249 266 I HN 0.201 nan 8.210 nan 0.000 0.429 267 L N 6.565 127.858 121.223 0.116 0.000 2.347 267 L HA 0.766 5.106 4.340 0.001 0.000 0.268 267 L C -0.837 176.078 176.870 0.076 0.000 1.019 267 L CA -1.301 53.582 54.840 0.071 0.000 0.806 267 L CB 1.683 43.763 42.059 0.036 0.000 1.339 267 L HN 0.242 nan 8.230 nan 0.000 0.463 268 V N -0.326 119.629 119.914 0.068 0.000 2.656 268 V HA 0.267 4.388 4.120 0.001 0.000 0.307 268 V C -1.071 175.071 176.094 0.079 0.000 1.051 268 V CA -0.505 61.841 62.300 0.076 0.000 0.893 268 V CB 2.070 33.949 31.823 0.093 0.000 0.999 268 V HN 0.656 nan 8.190 nan 0.000 0.426 269 D N 6.538 126.987 120.400 0.082 0.000 2.467 269 D HA 0.328 4.968 4.640 0.001 0.000 0.220 269 D C -1.707 174.658 176.300 0.107 0.000 1.103 269 D CA -1.864 52.205 54.000 0.114 0.000 0.886 269 D CB 2.136 43.021 40.800 0.141 0.000 1.025 269 D HN 0.277 nan 8.370 nan 0.000 0.514 270 P HA 0.039 nan 4.420 nan 0.000 0.249 270 P C 0.736 178.064 177.300 0.048 0.000 1.229 270 P CA 0.119 63.263 63.100 0.072 0.000 0.788 270 P CB 0.741 32.490 31.700 0.081 0.000 1.072 271 S N -0.189 115.536 115.700 0.043 0.000 2.398 271 S HA -0.020 4.450 4.470 0.001 0.000 0.220 271 S C 1.682 176.199 174.600 -0.139 0.000 1.046 271 S CA 0.761 58.924 58.200 -0.062 0.000 0.953 271 S CB -0.935 62.191 63.200 -0.123 0.000 0.856 271 S HN 0.327 nan 8.310 nan 0.000 0.506 272 H N 1.907 120.990 119.070 0.021 0.000 2.470 272 H HA 0.091 4.647 4.556 0.000 0.000 0.289 272 H C 2.496 177.815 175.328 -0.015 0.000 1.033 272 H CA 1.255 57.305 56.048 0.004 0.000 1.331 272 H CB -0.126 29.643 29.762 0.012 0.000 1.414 272 H HN 0.391 nan 8.280 nan 0.000 0.545 273 S N -0.353 115.405 115.700 0.096 0.000 2.336 273 S HA -0.121 4.349 4.470 0.001 0.000 0.214 273 S C 2.568 177.167 174.600 -0.001 0.000 1.032 273 S CA 0.863 59.085 58.200 0.036 0.000 1.001 273 S CB -1.114 62.104 63.200 0.030 0.000 0.953 273 S HN 0.466 nan 8.310 nan 0.000 0.430 274 G N 1.087 109.884 108.800 -0.004 0.000 2.422 274 G HA2 0.257 4.217 3.960 0.001 0.000 0.218 274 G HA3 0.257 4.217 3.960 0.001 0.000 0.218 274 G C 1.283 176.165 174.900 -0.031 0.000 1.146 274 G CA 0.664 45.752 45.100 -0.020 0.000 0.769 274 G HN 1.614 nan 8.290 nan 0.000 0.547 275 G N -0.770 108.008 108.800 -0.038 0.000 2.179 275 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 275 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 275 G C 0.274 175.147 174.900 -0.045 0.000 1.010 275 G CA 0.539 45.608 45.100 -0.053 0.000 0.736 275 G HN 0.757 nan 8.290 nan 0.000 0.513 276 R N -1.246 119.234 120.500 -0.035 0.000 2.533 276 R HA 0.457 4.798 4.340 0.001 0.000 0.288 276 R C 1.181 177.473 176.300 -0.014 0.000 1.039 276 R CA -0.614 55.471 56.100 -0.025 0.000 0.909 276 R CB 1.107 31.395 30.300 -0.020 0.000 1.195 276 R HN 0.142 nan 8.270 nan 0.000 0.438 277 R N 1.750 122.244 120.500 -0.010 0.000 2.103 277 R HA -0.195 4.146 4.340 0.001 0.000 0.242 277 R C 0.857 177.166 176.300 0.014 0.000 1.142 277 R CA 2.578 58.682 56.100 0.007 0.000 0.960 277 R CB 0.001 30.305 30.300 0.007 0.000 0.858 277 R HN 0.686 nan 8.270 nan 0.000 0.439 278 D N -0.130 120.274 120.400 0.006 0.000 2.378 278 D HA -0.143 4.497 4.640 0.001 0.000 0.222 278 D C 1.580 177.884 176.300 0.006 0.000 0.980 278 D CA 0.782 54.786 54.000 0.007 0.000 0.907 278 D CB -0.082 40.718 40.800 0.001 0.000 0.899 278 D HN 0.415 nan 8.370 nan 0.000 0.527 279 L N -0.316 120.911 121.223 0.006 0.000 2.638 279 L HA 0.125 4.465 4.340 0.001 0.000 0.232 279 L C 2.122 179.002 176.870 0.016 0.000 1.099 279 L CA -0.076 54.767 54.840 0.006 0.000 0.883 279 L CB 0.344 42.403 42.059 -0.001 0.000 1.136 279 L HN -0.104 nan 8.230 nan 0.000 0.492 280 V N 0.883 120.812 119.914 0.025 0.000 2.282 280 V HA -0.332 3.789 4.120 0.001 0.000 0.249 280 V C 2.333 178.454 176.094 0.044 0.000 1.057 280 V CA 2.125 64.451 62.300 0.043 0.000 1.032 280 V CB -0.298 31.563 31.823 0.063 0.000 0.645 280 V HN 0.327 nan 8.190 nan 0.000 0.447 281 I N -0.270 120.319 120.570 0.032 0.000 2.202 281 I HA -0.128 4.043 4.170 0.001 0.000 0.242 281 I C -0.138 175.984 176.117 0.009 0.000 1.091 281 I CA 1.513 62.823 61.300 0.017 0.000 1.368 281 I CB -1.511 36.492 38.000 0.005 0.000 1.058 281 I HN 0.353 nan 8.210 nan 0.000 0.410 282 P HA -0.142 nan 4.420 nan 0.000 0.216 282 P C 1.926 179.230 177.300 0.006 0.000 1.150 282 P CA 1.416 64.516 63.100 0.000 0.000 0.837 282 P CB 0.038 31.738 31.700 -0.000 0.000 0.786 283 L N -1.421 119.812 121.223 0.017 0.000 2.156 283 L HA -0.111 4.230 4.340 0.001 0.000 0.208 283 L C 2.261 179.157 176.870 0.043 0.000 1.095 283 L CA 1.325 56.180 54.840 0.026 0.000 0.770 283 L CB -0.905 41.172 42.059 0.030 0.000 0.914 283 L HN -0.011 nan 8.230 nan 0.000 0.439 284 S N -0.327 115.406 115.700 0.054 0.000 2.383 284 S HA -0.108 4.363 4.470 0.001 0.000 0.227 284 S C 2.042 176.660 174.600 0.031 0.000 1.026 284 S CA 0.934 59.188 58.200 0.090 0.000 0.981 284 S CB -0.160 63.102 63.200 0.104 0.000 0.818 284 S HN 0.358 nan 8.310 nan 0.000 0.472 285 R N 1.251 121.744 120.500 -0.013 0.000 2.081 285 R HA -0.021 4.319 4.340 0.001 0.000 0.235 285 R C 2.595 178.864 176.300 -0.051 0.000 1.131 285 R CA 1.300 57.365 56.100 -0.058 0.000 0.960 285 R CB -0.515 29.757 30.300 -0.048 0.000 0.856 285 R HN 0.414 nan 8.270 nan 0.000 0.436 286 A N 1.193 124.002 122.820 -0.018 0.000 1.933 286 A HA -0.110 4.210 4.320 0.001 0.000 0.218 286 A C 2.363 179.947 177.584 -0.000 0.000 1.175 286 A CA 1.630 53.660 52.037 -0.011 0.000 0.628 286 A CB -0.593 18.407 19.000 0.001 0.000 0.814 286 A HN 0.404 nan 8.150 nan 0.000 0.444 287 A N -0.162 122.678 122.820 0.033 0.000 1.865 287 A HA -0.144 4.177 4.320 0.001 0.000 0.217 287 A C 2.208 179.835 177.584 0.072 0.000 1.191 287 A CA 1.638 53.727 52.037 0.087 0.000 0.623 287 A CB -0.605 18.502 19.000 0.178 0.000 0.826 287 A HN 0.619 nan 8.150 nan 0.000 0.444 288 I N -0.966 119.572 120.570 -0.053 0.000 2.546 288 I HA -0.125 4.046 4.170 0.001 0.000 0.255 288 I C 2.566 178.583 176.117 -0.167 0.000 1.163 288 I CA 1.055 62.189 61.300 -0.276 0.000 1.457 288 I CB -0.111 37.381 38.000 -0.847 0.000 1.092 288 I HN 0.338 nan 8.210 nan 0.000 0.434 289 A N 0.379 123.130 122.820 -0.115 0.000 1.873 289 A HA -0.168 4.152 4.320 0.001 0.000 0.215 289 A C 2.145 179.699 177.584 -0.049 0.000 1.186 289 A CA 1.827 53.816 52.037 -0.080 0.000 0.616 289 A CB -1.092 17.871 19.000 -0.062 0.000 0.823 289 A HN 0.428 nan 8.150 nan 0.000 0.442 290 V N -3.238 116.657 119.914 -0.031 0.000 3.444 290 V HA 0.416 4.537 4.120 0.001 0.000 0.271 290 V C 1.381 177.458 176.094 -0.028 0.000 1.188 290 V CA 0.996 63.284 62.300 -0.020 0.000 1.168 290 V CB -0.993 30.826 31.823 -0.007 0.000 0.810 290 V HN 1.574 nan 8.190 nan 0.000 0.500 291 G N -0.811 107.967 108.800 -0.037 0.000 2.148 291 G HA2 0.029 3.989 3.960 0.001 0.000 0.203 291 G HA3 0.029 3.989 3.960 0.001 0.000 0.203 291 G C 0.321 175.140 174.900 -0.136 0.000 0.993 291 G CA 0.029 45.090 45.100 -0.066 0.000 0.661 291 G HN 1.541 nan 8.290 nan 0.000 0.518 292 A N -0.049 122.753 122.820 -0.030 0.000 2.466 292 A HA 0.517 4.837 4.320 0.001 0.000 0.238 292 A C 1.027 178.619 177.584 0.013 0.000 1.074 292 A CA 0.538 52.562 52.037 -0.021 0.000 0.774 292 A CB 0.086 19.174 19.000 0.148 0.000 1.015 292 A HN 0.480 nan 8.150 nan 0.000 0.498 293 H N 0.523 119.680 119.070 0.145 0.000 2.526 293 H HA 0.341 4.897 4.556 0.001 0.000 0.274 293 H C 1.003 176.272 175.328 -0.099 0.000 0.999 293 H CA 0.963 57.076 56.048 0.107 0.000 1.157 293 H CB -0.002 29.799 29.762 0.064 0.000 1.407 293 H HN 0.995 nan 8.280 nan 0.000 0.568 294 G N 0.545 109.220 108.800 -0.207 0.000 2.341 294 G HA2 0.281 4.241 3.960 0.001 0.000 0.293 294 G HA3 0.281 4.241 3.960 0.001 0.000 0.293 294 G C -1.479 173.171 174.900 -0.416 0.000 1.298 294 G CA -0.487 44.113 45.100 -0.833 0.000 0.868 294 G HN 0.182 nan 8.290 nan 0.000 0.540 295 I N -2.250 118.093 120.570 -0.379 0.000 2.894 295 I HA 0.850 5.020 4.170 0.001 0.000 0.302 295 I C -1.132 174.977 176.117 -0.012 0.000 1.188 295 I CA -1.390 59.872 61.300 -0.063 0.000 1.014 295 I CB 2.608 40.661 38.000 0.088 0.000 1.242 295 I HN 0.698 nan 8.210 nan 0.000 0.430 296 I N 5.257 125.860 120.570 0.055 0.000 2.420 296 I HA 0.522 4.693 4.170 0.001 0.000 0.282 296 I C -1.366 174.825 176.117 0.123 0.000 1.019 296 I CA -0.615 60.733 61.300 0.080 0.000 1.130 296 I CB 1.234 39.278 38.000 0.074 0.000 1.262 296 I HN 0.439 nan 8.210 nan 0.000 0.454 297 V N 6.883 126.884 119.914 0.145 0.000 2.435 297 V HA 0.377 4.497 4.120 0.001 0.000 0.290 297 V C -0.015 176.154 176.094 0.125 0.000 1.030 297 V CA -0.709 61.691 62.300 0.168 0.000 0.881 297 V CB 1.684 33.680 31.823 0.288 0.000 0.983 297 V HN 0.625 nan 8.190 nan 0.000 0.445 298 E N 3.137 123.393 120.200 0.094 0.000 2.229 298 E HA 0.518 4.868 4.350 0.001 0.000 0.283 298 E C -1.119 175.534 176.600 0.087 0.000 1.030 298 E CA -0.309 56.133 56.400 0.070 0.000 0.836 298 E CB 1.921 31.636 29.700 0.026 0.000 1.068 298 E HN 0.449 nan 8.360 nan 0.000 0.401 299 V N 3.030 122.982 119.914 0.063 0.000 2.823 299 V HA 0.366 4.487 4.120 0.001 0.000 0.312 299 V C -0.405 175.791 176.094 0.170 0.000 1.072 299 V CA -0.870 61.484 62.300 0.090 0.000 0.937 299 V CB 2.039 33.801 31.823 -0.101 0.000 1.013 299 V HN 0.680 nan 8.190 nan 0.000 0.430 300 H N 4.876 124.007 119.070 0.102 0.000 3.026 300 H HA 0.332 4.888 4.556 0.001 0.000 0.352 300 H C -2.387 172.914 175.328 -0.046 0.000 1.090 300 H CA -1.399 54.680 56.048 0.052 0.000 1.268 300 H CB 3.464 33.227 29.762 0.003 0.000 1.816 300 H HN 0.355 nan 8.280 nan 0.000 0.518 301 P HA -0.129 nan 4.420 nan 0.000 0.217 301 P C -0.283 176.862 177.300 -0.258 0.000 1.148 301 P CA 1.267 63.962 63.100 -0.674 0.000 0.828 301 P CB 0.741 32.009 31.700 -0.720 0.000 0.783 302 E N -1.644 118.674 120.200 0.197 0.000 3.117 302 E HA 0.173 4.523 4.350 0.001 0.000 0.262 302 E C -2.212 174.367 176.600 -0.035 0.000 1.202 302 E CA -1.791 54.651 56.400 0.072 0.000 0.853 302 E CB 1.370 31.070 29.700 -0.001 0.000 1.426 302 E HN -0.003 nan 8.360 nan 0.000 0.387 303 P HA -0.249 nan 4.420 nan 0.000 0.219 303 P C 0.981 178.130 177.300 -0.252 0.000 1.158 303 P CA 1.263 64.225 63.100 -0.231 0.000 0.895 303 P CB 0.364 32.016 31.700 -0.079 0.000 0.792 304 E N -0.949 119.159 120.200 -0.154 0.000 2.401 304 E HA -0.138 4.212 4.350 0.001 0.000 0.199 304 E C 1.135 177.652 176.600 -0.139 0.000 1.023 304 E CA 1.044 57.369 56.400 -0.124 0.000 0.859 304 E CB -0.532 29.119 29.700 -0.082 0.000 0.780 304 E HN 0.326 nan 8.360 nan 0.000 0.523 305 K N -0.789 119.497 120.400 -0.191 0.000 2.374 305 K HA 0.347 4.667 4.320 0.001 0.000 0.202 305 K C 0.160 176.631 176.600 -0.216 0.000 1.040 305 K CA -0.013 56.180 56.287 -0.157 0.000 1.085 305 K CB 1.155 33.602 32.500 -0.087 0.000 0.873 305 K HN -0.036 nan 8.250 nan 0.000 0.539 306 A N 1.189 123.777 122.820 -0.386 0.000 2.483 306 A HA 0.112 4.432 4.320 0.001 0.000 0.238 306 A C 1.030 178.520 177.584 -0.158 0.000 1.070 306 A CA -0.065 51.754 52.037 -0.363 0.000 0.770 306 A CB 0.127 18.848 19.000 -0.465 0.000 1.008 306 A HN 0.282 nan 8.150 nan 0.000 0.497 307 L N 0.973 122.132 121.223 -0.106 0.000 2.492 307 L HA 0.112 4.452 4.340 0.001 0.000 0.223 307 L C 0.936 177.817 176.870 0.018 0.000 1.132 307 L CA 0.800 55.574 54.840 -0.109 0.000 0.850 307 L CB -0.093 41.768 42.059 -0.330 0.000 0.966 307 L HN 0.634 nan 8.230 nan 0.000 0.454 308 S N -0.492 115.233 115.700 0.042 0.000 2.592 308 S HA 0.232 4.703 4.470 0.001 0.000 0.275 308 S C -0.977 173.649 174.600 0.042 0.000 1.169 308 S CA -0.729 57.523 58.200 0.085 0.000 0.958 308 S CB 0.726 64.037 63.200 0.186 0.000 1.095 308 S HN 0.300 nan 8.310 nan 0.000 0.471 309 D N 2.582 122.992 120.400 0.016 0.000 2.723 309 D HA -0.141 4.499 4.640 0.001 0.000 0.236 309 D C 0.961 177.229 176.300 -0.053 0.000 1.138 309 D CA 1.338 55.325 54.000 -0.021 0.000 0.676 309 D CB -1.235 39.549 40.800 -0.026 0.000 1.069 309 D HN 0.742 nan 8.370 nan 0.000 0.430 310 G N -0.283 108.471 108.800 -0.078 0.000 2.744 310 G HA2 -0.147 3.814 3.960 0.001 0.000 0.211 310 G HA3 -0.147 3.814 3.960 0.001 0.000 0.211 310 G C 1.439 176.285 174.900 -0.089 0.000 1.143 310 G CA 0.187 45.212 45.100 -0.126 0.000 0.788 310 G HN 0.308 nan 8.290 nan 0.000 0.534 311 K N 0.041 120.401 120.400 -0.066 0.000 2.400 311 K HA 0.028 4.349 4.320 0.001 0.000 0.194 311 K C 2.089 178.662 176.600 -0.044 0.000 1.033 311 K CA 0.775 57.031 56.287 -0.051 0.000 1.021 311 K CB 0.206 32.680 32.500 -0.044 0.000 0.808 311 K HN 0.556 nan 8.250 nan 0.000 0.505 312 Q N -0.684 119.083 119.800 -0.054 0.000 2.189 312 Q HA 0.246 4.586 4.340 0.001 0.000 0.223 312 Q C -0.270 175.710 176.000 -0.034 0.000 0.828 312 Q CA -0.240 55.530 55.803 -0.055 0.000 0.967 312 Q CB 0.864 29.542 28.738 -0.101 0.000 1.139 312 Q HN -0.150 nan 8.270 nan 0.000 0.497 313 S N 1.572 117.260 115.700 -0.020 0.000 2.537 313 S HA 0.431 4.902 4.470 0.001 0.000 0.275 313 S C -0.116 174.523 174.600 0.065 0.000 1.272 313 S CA -0.645 57.573 58.200 0.029 0.000 1.050 313 S CB 0.825 64.049 63.200 0.040 0.000 0.961 313 S HN 0.270 nan 8.310 nan 0.000 0.496 314 L N 2.718 124.014 121.223 0.122 0.000 2.421 314 L HA 0.422 4.763 4.340 0.001 0.000 0.263 314 L C 0.225 177.208 176.870 0.189 0.000 1.122 314 L CA -0.920 54.016 54.840 0.159 0.000 0.804 314 L CB 0.675 42.879 42.059 0.242 0.000 1.150 314 L HN 0.632 nan 8.230 nan 0.000 0.457 315 D N -0.739 119.763 120.400 0.170 0.000 2.478 315 D HA 0.183 4.824 4.640 0.001 0.000 0.263 315 D C 0.731 177.210 176.300 0.297 0.000 1.153 315 D CA -0.578 53.515 54.000 0.154 0.000 1.038 315 D CB 0.506 41.327 40.800 0.035 0.000 1.120 315 D HN 0.183 nan 8.370 nan 0.000 0.564 316 F N -0.458 119.380 119.950 -0.186 0.000 2.161 316 F HA -0.069 4.458 4.527 0.001 0.000 0.300 316 F C 2.288 178.103 175.800 0.026 0.000 1.089 316 F CA 1.127 58.892 58.000 -0.392 0.000 1.282 316 F CB -0.826 37.558 39.000 -1.027 0.000 1.010 316 F HN 0.570 nan 8.300 nan 0.000 0.485 317 E N 0.421 120.741 120.200 0.200 0.000 2.031 317 E HA -0.199 4.151 4.350 0.001 0.000 0.193 317 E C 2.374 179.084 176.600 0.182 0.000 0.994 317 E CA 1.107 57.608 56.400 0.167 0.000 0.800 317 E CB -0.265 29.488 29.700 0.088 0.000 0.752 317 E HN 0.326 nan 8.360 nan 0.000 0.447 318 L N 0.071 121.398 121.223 0.173 0.000 2.046 318 L HA -0.177 4.163 4.340 0.001 0.000 0.208 318 L C 2.477 179.456 176.870 0.182 0.000 1.077 318 L CA 1.048 55.976 54.840 0.148 0.000 0.747 318 L CB -0.404 41.735 42.059 0.133 0.000 0.896 318 L HN 0.239 nan 8.230 nan 0.000 0.432 319 F N 0.670 120.723 119.950 0.172 0.000 2.171 319 F HA -0.243 4.285 4.527 0.001 0.000 0.300 319 F C 2.569 178.459 175.800 0.150 0.000 1.090 319 F CA 1.527 59.636 58.000 0.182 0.000 1.293 319 F CB -0.137 39.034 39.000 0.285 0.000 1.013 319 F HN -0.133 nan 8.300 nan 0.000 0.486 320 K N 0.858 121.410 120.400 0.253 0.000 2.032 320 K HA -0.244 4.077 4.320 0.001 0.000 0.209 320 K C 2.163 178.740 176.600 -0.038 0.000 1.048 320 K CA 1.803 58.155 56.287 0.109 0.000 0.927 320 K CB -0.597 32.034 32.500 0.217 0.000 0.712 320 K HN 0.463 nan 8.250 nan 0.000 0.441 321 E N 0.294 120.492 120.200 -0.003 0.000 2.110 321 E HA -0.191 4.159 4.350 0.001 0.000 0.193 321 E C 2.021 178.565 176.600 -0.093 0.000 0.988 321 E CA 0.721 57.103 56.400 -0.030 0.000 0.804 321 E CB -0.026 29.676 29.700 0.004 0.000 0.745 321 E HN 0.085 nan 8.360 nan 0.000 0.458 322 L N 0.494 121.620 121.223 -0.162 0.000 2.017 322 L HA -0.162 4.179 4.340 0.001 0.000 0.208 322 L C 2.252 178.971 176.870 -0.251 0.000 1.073 322 L CA 1.495 56.206 54.840 -0.216 0.000 0.745 322 L CB -0.661 41.207 42.059 -0.319 0.000 0.894 322 L HN 0.011 nan 8.230 nan 0.000 0.432 323 V N -0.235 119.450 119.914 -0.382 0.000 2.490 323 V HA -0.310 3.811 4.120 0.001 0.000 0.250 323 V C 2.536 178.548 176.094 -0.137 0.000 1.061 323 V CA 1.912 64.050 62.300 -0.269 0.000 1.064 323 V CB -0.827 30.810 31.823 -0.310 0.000 0.670 323 V HN 0.577 nan 8.190 nan 0.000 0.461 324 Q N -0.399 119.332 119.800 -0.116 0.000 2.016 324 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 324 Q C 2.390 178.348 176.000 -0.070 0.000 0.978 324 Q CA 1.497 57.257 55.803 -0.072 0.000 0.833 324 Q CB -0.275 28.431 28.738 -0.052 0.000 0.895 324 Q HN 0.571 nan 8.270 nan 0.000 0.427 325 E N 0.284 120.437 120.200 -0.077 0.000 2.130 325 E HA -0.192 4.158 4.350 0.001 0.000 0.196 325 E C 1.987 178.528 176.600 -0.099 0.000 0.998 325 E CA 1.115 57.469 56.400 -0.077 0.000 0.806 325 E CB -0.076 29.581 29.700 -0.072 0.000 0.738 325 E HN 0.391 nan 8.360 nan 0.000 0.459 326 M N 0.510 120.048 119.600 -0.104 0.000 2.123 326 M HA -0.082 4.399 4.480 0.001 0.000 0.263 326 M C 2.077 178.306 176.300 -0.118 0.000 1.069 326 M CA 1.284 56.500 55.300 -0.141 0.000 1.133 326 M CB -0.798 31.779 32.600 -0.037 0.000 1.356 326 M HN -0.015 nan 8.290 nan 0.000 0.415 327 K N 0.187 120.550 120.400 -0.062 0.000 2.057 327 K HA -0.171 4.150 4.320 0.001 0.000 0.207 327 K C 2.139 178.707 176.600 -0.054 0.000 1.049 327 K CA 1.173 57.437 56.287 -0.039 0.000 0.931 327 K CB -0.201 32.284 32.500 -0.024 0.000 0.714 327 K HN 0.253 nan 8.250 nan 0.000 0.440 328 K N 1.367 121.731 120.400 -0.060 0.000 2.001 328 K HA -0.181 4.139 4.320 0.001 0.000 0.214 328 K C 2.116 178.674 176.600 -0.070 0.000 1.050 328 K CA 1.485 57.739 56.287 -0.056 0.000 0.934 328 K CB -0.184 32.284 32.500 -0.054 0.000 0.718 328 K HN 0.073 nan 8.250 nan 0.000 0.443 329 L N 0.396 121.559 121.223 -0.100 0.000 2.083 329 L HA -0.157 4.183 4.340 0.001 0.000 0.209 329 L C 2.622 179.416 176.870 -0.126 0.000 1.083 329 L CA 1.126 55.894 54.840 -0.120 0.000 0.752 329 L CB -0.478 41.481 42.059 -0.165 0.000 0.899 329 L HN 0.323 nan 8.230 nan 0.000 0.433 330 A N -0.258 122.478 122.820 -0.140 0.000 1.978 330 A HA -0.253 4.067 4.320 0.001 0.000 0.220 330 A C 1.934 179.484 177.584 -0.057 0.000 1.170 330 A CA 2.041 54.014 52.037 -0.107 0.000 0.636 330 A CB -0.479 18.482 19.000 -0.065 0.000 0.810 330 A HN 0.383 nan 8.150 nan 0.000 0.448 331 D N -0.096 120.276 120.400 -0.047 0.000 2.117 331 D HA -0.031 4.609 4.640 0.001 0.000 0.198 331 D C 2.242 178.522 176.300 -0.033 0.000 0.982 331 D CA 1.523 55.505 54.000 -0.030 0.000 0.828 331 D CB -0.354 40.431 40.800 -0.025 0.000 0.967 331 D HN 0.436 nan 8.370 nan 0.000 0.464 332 A N 0.456 123.250 122.820 -0.042 0.000 1.968 332 A HA -0.031 4.290 4.320 0.001 0.000 0.217 332 A C 2.275 179.835 177.584 -0.040 0.000 1.169 332 A CA 0.649 52.662 52.037 -0.039 0.000 0.638 332 A CB -0.483 18.491 19.000 -0.043 0.000 0.812 332 A HN 0.187 nan 8.150 nan 0.000 0.446 333 L N -1.387 119.805 121.223 -0.053 0.000 2.509 333 L HA 0.193 4.534 4.340 0.001 0.000 0.222 333 L C 1.579 178.428 176.870 -0.036 0.000 1.123 333 L CA 0.554 55.364 54.840 -0.050 0.000 0.856 333 L CB -0.131 41.883 42.059 -0.075 0.000 0.985 333 L HN 0.555 nan 8.230 nan 0.000 0.456 334 G N 1.075 109.857 108.800 -0.031 0.000 2.160 334 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 334 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 334 G C 0.073 174.960 174.900 -0.022 0.000 1.022 334 G CA 0.217 45.302 45.100 -0.024 0.000 0.741 334 G HN 0.255 nan 8.290 nan 0.000 0.508 335 V N -3.335 116.571 119.914 -0.013 0.000 2.919 335 V HA 0.946 5.067 4.120 0.001 0.000 0.316 335 V C -0.053 176.069 176.094 0.046 0.000 1.077 335 V CA -1.633 60.675 62.300 0.013 0.000 0.977 335 V CB 2.094 33.950 31.823 0.056 0.000 1.039 335 V HN 0.408 nan 8.190 nan 0.000 0.441 336 K N 2.272 122.724 120.400 0.086 0.000 2.263 336 K HA 0.614 4.935 4.320 0.001 0.000 0.272 336 K C -0.949 175.808 176.600 0.262 0.000 1.033 336 K CA -0.414 55.967 56.287 0.158 0.000 0.884 336 K CB 1.211 33.824 32.500 0.189 0.000 1.107 336 K HN 0.724 nan 8.250 nan 0.000 0.460 337 V N 5.712 125.752 119.914 0.210 0.000 2.555 337 V HA 0.266 4.386 4.120 0.001 0.000 0.286 337 V C 0.126 176.328 176.094 0.180 0.000 1.044 337 V CA -0.192 62.255 62.300 0.245 0.000 1.026 337 V CB 0.473 32.411 31.823 0.192 0.000 0.981 337 V HN 1.074 nan 8.190 nan 0.000 0.480 338 N N 0.000 118.790 118.700 0.149 0.000 1.763 338 N HA 0.000 4.740 4.740 0.001 0.000 0.220 338 N CA 0.000 53.094 53.050 0.073 0.000 0.885 338 N CB 0.000 38.503 38.487 0.027 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667