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 1rld_1_A DATA FIRST_RESID 22 DATA SEQUENCE LTYYTPEYQT KDTDILAAFR VTPQPGVPPE EAGAAVAAES STXXXXXVWT DATA SEQUENCE DGLTSLDRYK GRCYRIERVV GEKDQYIAYV AYPLDLFEEG SVTNMFTSIV DATA SEQUENCE GNVFGFKALR ALRLEDLRIP PAYVKTFQGP PHGIQVERDK LNKYGRPLLG DATA SEQUENCE cTIKPKLGLS AKNYGRAVYE cLRGGLDFTK DDENVNSQPF MRWRDRFLFC DATA SEQUENCE AEALYKAEAE TGEIKGHYLN ATAGTCEEMI KRAVFARELG VPIVMHDYLT DATA SEQUENCE GGFTANTSLA HYCRDNGLLL HIHRAMHAVI DRQKNHGIHF RVLAKALRMS DATA SEQUENCE GGDHIHSGTV VGKLEGERDI TLGFVDLLRD DFVEQDRSRG IYFTQDWVSL DATA SEQUENCE PGVLPVASGG IHVWHMPALT EIFGDDSVLQ FGGGTLGHPW GNAPGAVANR DATA SEQUENCE VALEACVKAR NEGRDLAQEG NEIIREAcKW SPELAAAcEV WKEIVF 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.935 176.870 0.108 0.000 1.165 22 L CA 0.000 54.929 54.840 0.149 0.000 0.813 22 L CB 0.000 42.139 42.059 0.133 0.000 0.961 23 T N -1.174 113.429 114.554 0.082 0.000 3.111 23 T HA 0.266 4.623 4.350 0.011 0.000 0.284 23 T C 0.613 175.152 174.700 -0.268 0.000 0.983 23 T CA 0.284 62.326 62.100 -0.098 0.000 0.900 23 T CB 0.022 68.795 68.868 -0.158 0.000 1.132 23 T HN 0.300 nan 8.240 nan 0.000 0.531 24 Y N -0.150 120.152 120.300 0.003 0.000 2.471 24 Y HA 0.408 4.964 4.550 0.011 0.000 0.249 24 Y C 0.099 176.020 175.900 0.034 0.000 1.116 24 Y CA -1.333 56.757 58.100 -0.018 0.000 1.240 24 Y CB 0.661 39.104 38.460 -0.028 0.000 1.251 24 Y HN 0.264 nan 8.280 nan 0.000 0.527 25 Y N 2.616 122.970 120.300 0.090 0.000 2.404 25 Y HA 0.433 4.990 4.550 0.011 0.000 0.344 25 Y C -0.129 175.805 175.900 0.057 0.000 0.970 25 Y CA -1.385 56.751 58.100 0.061 0.000 1.180 25 Y CB 0.510 38.993 38.460 0.038 0.000 1.138 25 Y HN 0.035 nan 8.280 nan 0.000 0.510 26 T N 6.844 121.135 114.554 -0.438 0.000 3.060 26 T HA 0.281 4.638 4.350 0.011 0.000 0.367 26 T C -2.156 172.356 174.700 -0.315 0.000 1.229 26 T CA -1.991 59.907 62.100 -0.336 0.000 1.104 26 T CB 1.457 70.271 68.868 -0.090 0.000 1.083 26 T HN 0.481 nan 8.240 nan 0.000 0.524 27 P HA -0.164 nan 4.420 nan 0.000 0.218 27 P C 1.143 178.418 177.300 -0.042 0.000 1.148 27 P CA 1.219 64.184 63.100 -0.225 0.000 0.822 27 P CB 0.350 31.947 31.700 -0.172 0.000 0.784 28 E N -0.392 119.780 120.200 -0.046 0.000 2.489 28 E HA -0.105 4.252 4.350 0.011 0.000 0.193 28 E C 0.111 176.720 176.600 0.015 0.000 1.057 28 E CA -0.583 55.809 56.400 -0.013 0.000 0.866 28 E CB -1.177 28.511 29.700 -0.020 0.000 0.916 28 E HN 0.253 nan 8.360 nan 0.000 0.500 29 Y N 2.429 122.688 120.300 -0.069 0.000 2.359 29 Y HA 0.185 4.741 4.550 0.011 0.000 0.330 29 Y C -0.127 175.689 175.900 -0.140 0.000 1.143 29 Y CA -0.471 57.575 58.100 -0.091 0.000 1.318 29 Y CB 0.621 39.043 38.460 -0.064 0.000 1.234 29 Y HN -0.092 nan 8.280 nan 0.000 0.522 30 Q N 4.415 123.738 119.800 -0.795 0.000 2.314 30 Q HA 0.278 4.625 4.340 0.011 0.000 0.259 30 Q C -0.165 175.059 176.000 -1.294 0.000 0.951 30 Q CA -0.823 54.539 55.803 -0.736 0.000 0.909 30 Q CB 1.047 29.549 28.738 -0.393 0.000 1.236 30 Q HN 0.809 nan 8.270 nan 0.000 0.444 31 T N 0.373 114.315 114.554 -1.020 0.000 2.926 31 T HA 0.227 4.584 4.350 0.011 0.000 0.307 31 T C 0.081 174.567 174.700 -0.356 0.000 1.059 31 T CA -0.637 61.025 62.100 -0.730 0.000 1.122 31 T CB 0.735 69.319 68.868 -0.474 0.000 0.972 31 T HN 0.209 nan 8.240 nan 0.000 0.545 32 K N 1.165 121.483 120.400 -0.137 0.000 2.087 32 K HA 0.253 4.580 4.320 0.011 0.000 0.255 32 K C 1.218 177.797 176.600 -0.035 0.000 0.988 32 K CA -0.753 55.508 56.287 -0.044 0.000 0.915 32 K CB 0.773 33.301 32.500 0.047 0.000 1.043 32 K HN 0.782 nan 8.250 nan 0.000 0.457 33 D N -0.507 119.880 120.400 -0.022 0.000 2.349 33 D HA -0.065 4.582 4.640 0.011 0.000 0.224 33 D C -0.533 175.773 176.300 0.009 0.000 1.029 33 D CA 0.265 54.258 54.000 -0.011 0.000 0.879 33 D CB -0.010 40.787 40.800 -0.005 0.000 0.906 33 D HN 0.466 nan 8.370 nan 0.000 0.528 34 T N -1.086 113.482 114.554 0.023 0.000 3.331 34 T HA 0.474 4.831 4.350 0.011 0.000 0.381 34 T C -0.944 173.786 174.700 0.050 0.000 1.656 34 T CA -0.848 61.276 62.100 0.039 0.000 1.453 34 T CB 0.869 69.768 68.868 0.053 0.000 1.066 34 T HN -0.206 nan 8.240 nan 0.000 0.655 35 D N 1.363 121.780 120.400 0.027 0.000 2.859 35 D HA 0.491 5.138 4.640 0.011 0.000 0.223 35 D C -0.901 175.393 176.300 -0.011 0.000 1.218 35 D CA -0.599 53.437 54.000 0.060 0.000 0.850 35 D CB 1.983 42.837 40.800 0.089 0.000 1.656 35 D HN 0.291 nan 8.370 nan 0.000 0.484 36 I N 1.510 122.097 120.570 0.029 0.000 2.331 36 I HA 0.295 4.472 4.170 0.011 0.000 0.292 36 I C -0.236 175.956 176.117 0.124 0.000 0.998 36 I CA -0.306 60.958 61.300 -0.059 0.000 1.267 36 I CB 0.901 38.728 38.000 -0.288 0.000 1.386 36 I HN 0.137 nan 8.210 nan 0.000 0.476 37 L N 6.069 127.243 121.223 -0.081 0.000 2.307 37 L HA 0.826 5.173 4.340 0.011 0.000 0.284 37 L C 0.089 176.888 176.870 -0.118 0.000 1.023 37 L CA -0.654 54.125 54.840 -0.101 0.000 0.810 37 L CB 1.446 43.204 42.059 -0.502 0.000 1.231 37 L HN 0.688 nan 8.230 nan 0.000 0.423 38 A N 2.702 125.653 122.820 0.219 0.000 2.330 38 A HA 0.915 5.242 4.320 0.011 0.000 0.329 38 A C -0.505 177.259 177.584 0.299 0.000 1.135 38 A CA -0.539 51.593 52.037 0.160 0.000 0.817 38 A CB 1.704 20.760 19.000 0.093 0.000 1.269 38 A HN 0.755 nan 8.150 nan 0.000 0.469 39 A N 0.922 123.777 122.820 0.058 0.000 2.483 39 A HA 0.653 4.980 4.320 0.011 0.000 0.308 39 A C -1.237 176.084 177.584 -0.438 0.000 1.291 39 A CA -0.307 51.567 52.037 -0.272 0.000 0.774 39 A CB -0.183 18.491 19.000 -0.543 0.000 1.134 39 A HN 0.567 nan 8.150 nan 0.000 0.471 40 F N 1.545 121.349 119.950 -0.243 0.000 2.411 40 F HA 0.389 4.923 4.527 0.011 0.000 0.355 40 F C 1.200 176.881 175.800 -0.198 0.000 1.117 40 F CA -0.176 57.706 58.000 -0.196 0.000 1.139 40 F CB 1.327 40.228 39.000 -0.164 0.000 1.120 40 F HN 0.645 nan 8.300 nan 0.000 0.493 41 R N 4.704 125.195 120.500 -0.016 0.000 2.351 41 R HA 0.386 4.733 4.340 0.011 0.000 0.321 41 R C -1.077 175.252 176.300 0.049 0.000 1.182 41 R CA -0.391 55.712 56.100 0.005 0.000 1.011 41 R CB 0.021 30.314 30.300 -0.013 0.000 1.048 41 R HN 0.557 nan 8.270 nan 0.000 0.490 42 V N 1.813 121.769 119.914 0.069 0.000 2.509 42 V HA 0.443 4.569 4.120 0.011 0.000 0.284 42 V C -0.277 175.867 176.094 0.084 0.000 1.047 42 V CA -0.340 61.995 62.300 0.058 0.000 0.952 42 V CB 1.768 33.612 31.823 0.035 0.000 0.988 42 V HN 0.646 nan 8.190 nan 0.000 0.469 43 T N 7.651 122.238 114.554 0.055 0.000 3.154 43 T HA 0.407 4.764 4.350 0.011 0.000 0.381 43 T C -2.433 172.293 174.700 0.043 0.000 1.368 43 T CA -0.829 61.296 62.100 0.042 0.000 1.155 43 T CB 0.761 69.637 68.868 0.013 0.000 1.120 43 T HN 0.791 nan 8.240 nan 0.000 0.570 44 P HA 0.029 nan 4.420 nan 0.000 0.271 44 P C -0.156 177.142 177.300 -0.004 0.000 1.233 44 P CA -0.377 62.741 63.100 0.031 0.000 0.795 44 P CB 0.734 32.465 31.700 0.051 0.000 0.936 45 Q N 1.557 121.331 119.800 -0.043 0.000 2.327 45 Q HA 0.245 4.592 4.340 0.011 0.000 0.254 45 Q C -1.971 174.010 176.000 -0.033 0.000 0.952 45 Q CA -2.020 53.750 55.803 -0.056 0.000 0.884 45 Q CB -0.357 28.322 28.738 -0.098 0.000 1.224 45 Q HN 0.295 nan 8.270 nan 0.000 0.422 46 P HA 0.005 nan 4.420 nan 0.000 0.261 46 P C 0.221 177.509 177.300 -0.019 0.000 1.183 46 P CA 1.173 64.266 63.100 -0.012 0.000 0.761 46 P CB 0.604 32.297 31.700 -0.013 0.000 0.785 47 G N 2.018 110.811 108.800 -0.012 0.000 2.284 47 G HA2 -0.213 3.754 3.960 0.011 0.000 0.216 47 G HA3 -0.213 3.754 3.960 0.011 0.000 0.216 47 G C -0.046 174.838 174.900 -0.026 0.000 1.009 47 G CA -0.134 44.955 45.100 -0.018 0.000 0.625 47 G HN 0.525 nan 8.290 nan 0.000 0.501 48 V N 3.445 123.340 119.914 -0.031 0.000 2.485 48 V HA 0.353 4.480 4.120 0.011 0.000 0.287 48 V C -1.345 174.716 176.094 -0.056 0.000 1.022 48 V CA -0.703 61.573 62.300 -0.041 0.000 1.067 48 V CB 0.803 32.602 31.823 -0.041 0.000 0.967 48 V HN 0.209 nan 8.190 nan 0.000 0.479 49 P HA 0.152 nan 4.420 nan 0.000 0.268 49 P C -2.006 175.166 177.300 -0.214 0.000 1.205 49 P CA -1.146 61.879 63.100 -0.126 0.000 0.771 49 P CB 0.205 31.838 31.700 -0.110 0.000 0.858 50 P HA -0.209 nan 4.420 nan 0.000 0.216 50 P C 1.085 178.110 177.300 -0.457 0.000 1.150 50 P CA 1.533 64.267 63.100 -0.610 0.000 0.843 50 P CB 0.041 31.037 31.700 -1.173 0.000 0.787 51 E N -0.236 119.682 120.200 -0.470 0.000 2.070 51 E HA -0.223 4.134 4.350 0.011 0.000 0.197 51 E C 2.051 178.429 176.600 -0.369 0.000 1.004 51 E CA 1.331 57.352 56.400 -0.632 0.000 0.805 51 E CB -0.819 28.527 29.700 -0.590 0.000 0.744 51 E HN 0.410 nan 8.360 nan 0.000 0.451 52 E N -0.284 119.790 120.200 -0.209 0.000 2.208 52 E HA -0.093 4.264 4.350 0.011 0.000 0.193 52 E C 1.881 178.449 176.600 -0.052 0.000 0.988 52 E CA 0.687 57.038 56.400 -0.082 0.000 0.828 52 E CB -0.015 29.655 29.700 -0.050 0.000 0.763 52 E HN 0.265 nan 8.360 nan 0.000 0.478 53 A N 0.688 123.451 122.820 -0.095 0.000 1.855 53 A HA -0.073 4.254 4.320 0.011 0.000 0.215 53 A C 2.404 179.949 177.584 -0.065 0.000 1.191 53 A CA 1.643 53.647 52.037 -0.055 0.000 0.613 53 A CB -1.230 17.726 19.000 -0.073 0.000 0.829 53 A HN 0.418 nan 8.150 nan 0.000 0.442 54 G N -0.577 108.161 108.800 -0.104 0.000 2.418 54 G HA2 0.012 3.979 3.960 0.011 0.000 0.217 54 G HA3 0.012 3.979 3.960 0.011 0.000 0.217 54 G C 1.735 176.628 174.900 -0.012 0.000 1.158 54 G CA 1.508 46.572 45.100 -0.058 0.000 0.771 54 G HN 0.820 nan 8.290 nan 0.000 0.545 55 A N 1.159 123.998 122.820 0.031 0.000 1.933 55 A HA 0.258 4.584 4.320 0.011 0.000 0.218 55 A C 2.809 180.369 177.584 -0.040 0.000 1.175 55 A CA 2.198 54.295 52.037 0.099 0.000 0.628 55 A CB -0.737 18.360 19.000 0.163 0.000 0.814 55 A HN 0.775 nan 8.150 nan 0.000 0.444 56 A N -0.420 122.356 122.820 -0.074 0.000 1.883 56 A HA -0.035 4.292 4.320 0.011 0.000 0.217 56 A C 2.231 179.635 177.584 -0.300 0.000 1.186 56 A CA 1.898 53.831 52.037 -0.172 0.000 0.624 56 A CB -0.999 18.032 19.000 0.052 0.000 0.822 56 A HN 0.426 nan 8.150 nan 0.000 0.444 57 V N -0.108 119.662 119.914 -0.241 0.000 2.295 57 V HA -0.258 3.869 4.120 0.011 0.000 0.246 57 V C 3.051 178.957 176.094 -0.313 0.000 1.049 57 V CA 2.015 64.099 62.300 -0.362 0.000 1.024 57 V CB -1.389 30.162 31.823 -0.453 0.000 0.648 57 V HN 0.624 nan 8.190 nan 0.000 0.447 58 A N 0.210 122.898 122.820 -0.220 0.000 1.877 58 A HA -0.121 4.206 4.320 0.011 0.000 0.216 58 A C 2.437 179.829 177.584 -0.319 0.000 1.186 58 A CA 2.086 54.022 52.037 -0.168 0.000 0.620 58 A CB -0.932 18.057 19.000 -0.019 0.000 0.822 58 A HN 0.606 nan 8.150 nan 0.000 0.443 59 A N -0.335 122.076 122.820 -0.682 0.000 2.032 59 A HA -0.104 4.223 4.320 0.011 0.000 0.221 59 A C 1.040 178.213 177.584 -0.685 0.000 1.165 59 A CA 1.478 52.714 52.037 -1.334 0.000 0.645 59 A CB -0.411 17.903 19.000 -1.143 0.000 0.807 59 A HN 0.472 nan 8.150 nan 0.000 0.453 60 E N 0.374 120.311 120.200 -0.438 0.000 1.858 60 E HA 0.324 4.681 4.350 0.011 0.000 0.278 60 E C 0.345 176.887 176.600 -0.097 0.000 1.172 60 E CA 0.389 56.630 56.400 -0.265 0.000 1.127 60 E CB -0.012 29.543 29.700 -0.241 0.000 1.084 60 E HN 0.378 nan 8.360 nan 0.000 0.455 61 S N -0.902 114.739 115.700 -0.099 0.000 2.462 61 S HA 0.121 4.598 4.470 0.011 0.000 0.269 61 S C -0.100 174.512 174.600 0.020 0.000 1.005 61 S CA -0.096 58.119 58.200 0.024 0.000 1.260 61 S CB 0.534 63.813 63.200 0.133 0.000 0.990 61 S HN 0.336 nan 8.310 nan 0.000 0.477 62 S N 0.299 115.992 115.700 -0.010 0.000 2.661 62 S HA 0.846 5.323 4.470 0.011 0.000 0.268 62 S C -1.171 173.443 174.600 0.024 0.000 1.162 62 S CA -0.730 57.498 58.200 0.046 0.000 0.817 62 S CB 1.945 65.241 63.200 0.160 0.000 1.141 62 S HN 0.248 nan 8.310 nan 0.000 0.477 70 W N -0.515 120.794 121.300 0.014 0.000 4.476 70 W HA -0.308 4.359 4.660 0.012 0.000 0.234 70 W C 1.192 177.716 176.519 0.010 0.000 3.470 70 W CA 1.345 58.696 57.345 0.010 0.000 1.141 70 W CB -1.273 28.191 29.460 0.007 0.000 2.109 70 W HN 0.932 nan 8.180 nan 0.000 0.353 71 T N 1.727 115.638 114.554 -1.072 0.000 2.849 71 T HA -0.163 4.194 4.350 0.011 0.000 0.270 71 T C 0.682 175.058 174.700 -0.539 0.000 1.066 71 T CA 2.113 63.363 62.100 -1.416 0.000 1.130 71 T CB -0.870 67.243 68.868 -1.260 0.000 0.864 71 T HN 0.308 nan 8.240 nan 0.000 0.481 72 D N 1.649 121.868 120.400 -0.302 0.000 2.346 72 D HA -0.111 4.536 4.640 0.011 0.000 0.202 72 D C 1.954 178.211 176.300 -0.071 0.000 1.007 72 D CA 1.395 55.321 54.000 -0.124 0.000 0.923 72 D CB -0.610 40.162 40.800 -0.046 0.000 0.891 72 D HN 0.595 nan 8.370 nan 0.000 0.460 73 G N -0.900 107.864 108.800 -0.060 0.000 3.026 73 G HA2 0.070 4.037 3.960 0.011 0.000 0.208 73 G HA3 0.070 4.037 3.960 0.011 0.000 0.208 73 G C 0.723 175.606 174.900 -0.028 0.000 1.169 73 G CA -0.068 45.027 45.100 -0.008 0.000 0.788 73 G HN 0.152 nan 8.290 nan 0.000 0.533 74 L N 0.266 121.439 121.223 -0.083 0.000 2.910 74 L HA 0.410 4.757 4.340 0.011 0.000 0.252 74 L C 0.730 177.570 176.870 -0.049 0.000 1.195 74 L CA 0.200 54.996 54.840 -0.072 0.000 1.003 74 L CB 0.545 42.524 42.059 -0.133 0.000 1.328 74 L HN 0.145 nan 8.230 nan 0.000 0.540 75 T N -2.582 111.957 114.554 -0.026 0.000 2.665 75 T HA 0.510 4.867 4.350 0.011 0.000 0.303 75 T C -1.157 173.558 174.700 0.024 0.000 1.334 75 T CA -0.391 61.724 62.100 0.026 0.000 1.011 75 T CB 1.395 70.297 68.868 0.057 0.000 1.573 75 T HN -0.220 nan 8.240 nan 0.000 0.492 76 S N 1.837 117.562 115.700 0.042 0.000 2.669 76 S HA 0.370 4.846 4.470 0.011 0.000 0.315 76 S C 0.741 175.343 174.600 0.005 0.000 1.106 76 S CA -0.520 57.678 58.200 -0.004 0.000 1.107 76 S CB 1.110 64.285 63.200 -0.042 0.000 0.990 76 S HN 0.611 nan 8.310 nan 0.000 0.471 77 L N 3.346 124.581 121.223 0.019 0.000 2.265 77 L HA -0.047 4.299 4.340 0.011 0.000 0.215 77 L C 1.759 178.605 176.870 -0.040 0.000 1.117 77 L CA 1.612 56.480 54.840 0.047 0.000 0.782 77 L CB -0.335 41.742 42.059 0.030 0.000 0.914 77 L HN 0.623 nan 8.230 nan 0.000 0.441 78 D N -0.757 119.585 120.400 -0.098 0.000 2.271 78 D HA -0.205 4.441 4.640 0.011 0.000 0.207 78 D C 2.123 178.301 176.300 -0.204 0.000 0.983 78 D CA 1.121 55.030 54.000 -0.151 0.000 0.878 78 D CB 0.137 40.861 40.800 -0.126 0.000 0.920 78 D HN 0.308 nan 8.370 nan 0.000 0.479 79 R N -1.363 118.956 120.500 -0.302 0.000 2.254 79 R HA 0.035 4.382 4.340 0.011 0.000 0.195 79 R C 0.372 176.273 176.300 -0.666 0.000 0.957 79 R CA 0.329 56.117 56.100 -0.520 0.000 1.024 79 R CB 0.362 30.200 30.300 -0.771 0.000 0.952 79 R HN 0.276 nan 8.270 nan 0.000 0.484 80 Y N 1.098 121.379 120.300 -0.033 0.000 2.699 80 Y HA 0.220 4.777 4.550 0.012 0.000 0.282 80 Y C -0.405 175.505 175.900 0.017 0.000 1.058 80 Y CA -0.857 57.232 58.100 -0.017 0.000 1.194 80 Y CB 0.163 38.604 38.460 -0.031 0.000 1.193 80 Y HN -0.133 nan 8.280 nan 0.000 0.562 81 K N -1.141 119.309 120.400 0.083 0.000 2.318 81 K HA 0.815 5.142 4.320 0.011 0.000 0.249 81 K C 0.193 176.838 176.600 0.076 0.000 0.942 81 K CA -1.184 55.192 56.287 0.147 0.000 0.808 81 K CB 1.734 34.280 32.500 0.076 0.000 1.189 81 K HN 0.112 nan 8.250 nan 0.000 0.428 82 G N 2.202 111.079 108.800 0.128 0.000 2.380 82 G HA2 0.243 4.210 3.960 0.011 0.000 0.262 82 G HA3 0.243 4.210 3.960 0.011 0.000 0.262 82 G C -0.587 174.293 174.900 -0.033 0.000 1.243 82 G CA -0.791 44.248 45.100 -0.101 0.000 0.865 82 G HN 0.360 nan 8.290 nan 0.000 0.513 83 R N 1.882 122.301 120.500 -0.136 0.000 2.215 83 R HA 0.170 4.516 4.340 0.011 0.000 0.336 83 R C -0.361 175.980 176.300 0.069 0.000 0.996 83 R CA -0.992 55.064 56.100 -0.074 0.000 0.847 83 R CB 0.762 30.903 30.300 -0.265 0.000 1.127 83 R HN 0.412 nan 8.270 nan 0.000 0.465 84 C N 6.512 125.870 119.300 0.097 0.000 2.645 84 C HA 0.107 4.573 4.460 0.011 0.000 0.451 84 C C 1.687 176.767 174.990 0.150 0.000 1.018 84 C CA -0.730 58.359 59.018 0.120 0.000 1.180 84 C CB -2.036 25.827 27.740 0.205 0.000 1.563 84 C HN 0.816 nan 8.230 nan 0.000 0.551 85 Y N 2.070 122.472 120.300 0.170 0.000 2.293 85 Y HA 0.162 4.719 4.550 0.011 0.000 0.291 85 Y C 1.296 177.296 175.900 0.166 0.000 1.137 85 Y CA 0.819 58.990 58.100 0.118 0.000 1.202 85 Y CB -0.376 38.225 38.460 0.235 0.000 0.990 85 Y HN 0.521 nan 8.280 nan 0.000 0.537 86 R N 0.719 121.182 120.500 -0.061 0.000 2.725 86 R HA 0.607 4.954 4.340 0.011 0.000 0.277 86 R C -2.005 174.456 176.300 0.269 0.000 0.987 86 R CA -0.878 55.325 56.100 0.172 0.000 0.901 86 R CB 1.702 32.059 30.300 0.094 0.000 1.207 86 R HN 0.244 nan 8.270 nan 0.000 0.463 87 I N 2.766 123.496 120.570 0.266 0.000 2.436 87 I HA 0.331 4.508 4.170 0.011 0.000 0.289 87 I C -0.322 175.921 176.117 0.210 0.000 1.010 87 I CA -0.541 60.866 61.300 0.179 0.000 1.098 87 I CB 2.149 40.141 38.000 -0.013 0.000 1.266 87 I HN 0.506 nan 8.210 nan 0.000 0.434 88 E N 4.906 125.263 120.200 0.261 0.000 2.281 88 E HA 0.512 4.869 4.350 0.011 0.000 0.262 88 E C -0.805 175.968 176.600 0.288 0.000 0.933 88 E CA -1.120 55.427 56.400 0.246 0.000 0.809 88 E CB 2.670 32.530 29.700 0.266 0.000 1.242 88 E HN 0.385 nan 8.360 nan 0.000 0.418 89 R N 1.302 121.940 120.500 0.230 0.000 2.294 89 R HA 0.281 4.628 4.340 0.011 0.000 0.319 89 R C -1.112 175.193 176.300 0.009 0.000 0.984 89 R CA -0.422 55.776 56.100 0.164 0.000 0.861 89 R CB 0.912 31.314 30.300 0.171 0.000 1.104 89 R HN 0.243 nan 8.270 nan 0.000 0.451 90 V N 7.019 126.866 119.914 -0.111 0.000 2.313 90 V HA 0.058 4.185 4.120 0.011 0.000 0.252 90 V C 0.129 176.161 176.094 -0.104 0.000 1.112 90 V CA -0.503 61.747 62.300 -0.083 0.000 0.984 90 V CB 0.587 32.351 31.823 -0.098 0.000 1.157 90 V HN 0.563 nan 8.190 nan 0.000 0.493 91 V N 3.077 122.958 119.914 -0.056 0.000 2.540 91 V HA 0.541 4.668 4.120 0.011 0.000 0.297 91 V C 1.511 177.576 176.094 -0.048 0.000 1.024 91 V CA 0.567 62.838 62.300 -0.048 0.000 1.105 91 V CB -0.240 31.570 31.823 -0.022 0.000 0.938 91 V HN 1.099 nan 8.190 nan 0.000 0.482 92 G N 3.332 112.101 108.800 -0.052 0.000 2.284 92 G HA2 -0.315 3.652 3.960 0.011 0.000 0.261 92 G HA3 -0.315 3.652 3.960 0.011 0.000 0.261 92 G C 0.534 175.410 174.900 -0.040 0.000 0.997 92 G CA 0.666 45.742 45.100 -0.040 0.000 0.621 92 G HN 0.795 nan 8.290 nan 0.000 0.534 93 E N -0.275 119.896 120.200 -0.047 0.000 2.435 93 E HA 0.356 4.712 4.350 0.011 0.000 0.195 93 E C 1.311 177.883 176.600 -0.046 0.000 1.029 93 E CA 1.066 57.443 56.400 -0.038 0.000 0.865 93 E CB 0.180 29.861 29.700 -0.032 0.000 0.833 93 E HN 0.444 nan 8.360 nan 0.000 0.510 94 K N -0.974 119.385 120.400 -0.069 0.000 5.740 94 K HA 0.009 4.336 4.320 0.011 0.000 0.782 94 K C -1.667 174.858 176.600 -0.125 0.000 0.888 94 K CA -0.464 55.778 56.287 -0.075 0.000 1.087 94 K CB -0.449 32.013 32.500 -0.064 0.000 2.105 94 K HN -0.109 nan 8.250 nan 0.000 1.063 95 D N 1.924 122.234 120.400 -0.149 0.000 2.464 95 D HA 0.405 5.052 4.640 0.011 0.000 0.243 95 D C -0.992 175.089 176.300 -0.364 0.000 1.104 95 D CA 0.017 53.853 54.000 -0.274 0.000 0.883 95 D CB 0.695 41.398 40.800 -0.161 0.000 1.050 95 D HN 0.231 nan 8.370 nan 0.000 0.524 96 Q N 1.473 120.959 119.800 -0.523 0.000 2.484 96 Q HA 0.626 4.972 4.340 0.011 0.000 0.285 96 Q C -1.181 174.396 176.000 -0.704 0.000 1.097 96 Q CA -1.043 54.513 55.803 -0.413 0.000 0.802 96 Q CB 2.447 31.079 28.738 -0.175 0.000 1.444 96 Q HN 0.347 nan 8.270 nan 0.000 0.429 97 Y N -0.088 120.208 120.300 -0.006 0.000 2.504 97 Y HA 0.391 4.948 4.550 0.011 0.000 0.344 97 Y C -0.679 175.208 175.900 -0.021 0.000 1.023 97 Y CA -1.066 57.030 58.100 -0.007 0.000 1.020 97 Y CB 1.499 39.949 38.460 -0.017 0.000 1.282 97 Y HN 0.437 nan 8.280 nan 0.000 0.454 98 I N 3.071 123.713 120.570 0.119 0.000 2.282 98 I HA 0.388 4.565 4.170 0.011 0.000 0.290 98 I C 0.289 176.322 176.117 -0.140 0.000 1.090 98 I CA -0.593 60.671 61.300 -0.060 0.000 1.231 98 I CB -0.045 37.925 38.000 -0.051 0.000 1.434 98 I HN 0.692 nan 8.210 nan 0.000 0.487 99 A N 6.995 129.757 122.820 -0.097 0.000 2.331 99 A HA 0.556 4.883 4.320 0.011 0.000 0.283 99 A C -1.117 176.371 177.584 -0.159 0.000 1.142 99 A CA -0.214 51.800 52.037 -0.038 0.000 0.812 99 A CB 0.207 19.215 19.000 0.013 0.000 1.074 99 A HN 0.512 nan 8.150 nan 0.000 0.497 100 Y N 2.018 122.279 120.300 -0.066 0.000 2.402 100 Y HA 0.425 4.982 4.550 0.011 0.000 0.332 100 Y C 0.125 175.840 175.900 -0.309 0.000 0.960 100 Y CA -0.391 57.600 58.100 -0.181 0.000 1.228 100 Y CB 1.501 39.665 38.460 -0.493 0.000 1.120 100 Y HN 0.429 nan 8.280 nan 0.000 0.491 101 V N 2.638 122.622 119.914 0.117 0.000 2.617 101 V HA 0.833 4.959 4.120 0.011 0.000 0.298 101 V C -0.043 176.095 176.094 0.074 0.000 1.048 101 V CA -0.946 61.357 62.300 0.004 0.000 0.964 101 V CB 1.539 33.300 31.823 -0.102 0.000 1.004 101 V HN 0.779 nan 8.190 nan 0.000 0.466 102 A N 3.316 126.132 122.820 -0.007 0.000 2.357 102 A HA 0.763 5.090 4.320 0.011 0.000 0.295 102 A C -1.440 176.076 177.584 -0.112 0.000 1.121 102 A CA -0.424 51.672 52.037 0.097 0.000 0.742 102 A CB 0.583 19.815 19.000 0.387 0.000 1.181 102 A HN 0.670 nan 8.150 nan 0.000 0.454 103 Y N 3.487 123.904 120.300 0.196 0.000 2.326 103 Y HA 0.436 4.994 4.550 0.012 0.000 0.337 103 Y C -1.987 174.040 175.900 0.213 0.000 1.023 103 Y CA -2.480 55.750 58.100 0.216 0.000 1.143 103 Y CB 1.105 39.791 38.460 0.376 0.000 1.183 103 Y HN 0.481 nan 8.280 nan 0.000 0.485 104 P HA -0.048 nan 4.420 nan 0.000 0.269 104 P C 0.718 178.199 177.300 0.302 0.000 1.209 104 P CA -0.224 63.001 63.100 0.209 0.000 0.776 104 P CB 1.355 33.106 31.700 0.086 0.000 0.876 105 L N 2.862 124.213 121.223 0.212 0.000 2.042 105 L HA -0.178 4.168 4.340 0.011 0.000 0.210 105 L C 1.472 178.493 176.870 0.253 0.000 1.076 105 L CA 2.016 56.983 54.840 0.212 0.000 0.749 105 L CB -1.487 40.647 42.059 0.123 0.000 0.893 105 L HN 0.244 nan 8.230 nan 0.000 0.432 106 D N -0.838 119.676 120.400 0.190 0.000 2.393 106 D HA -0.179 4.468 4.640 0.011 0.000 0.220 106 D C 2.080 178.451 176.300 0.120 0.000 0.974 106 D CA 0.899 55.013 54.000 0.190 0.000 0.931 106 D CB -0.124 40.848 40.800 0.287 0.000 0.889 106 D HN 0.393 nan 8.370 nan 0.000 0.512 107 L N -1.270 119.949 121.223 -0.006 0.000 2.375 107 L HA 0.096 4.443 4.340 0.011 0.000 0.215 107 L C 0.142 176.701 176.870 -0.519 0.000 1.108 107 L CA 0.183 54.820 54.840 -0.337 0.000 0.830 107 L CB 0.037 41.669 42.059 -0.711 0.000 0.959 107 L HN -0.115 nan 8.230 nan 0.000 0.457 108 F N -0.437 119.486 119.950 -0.045 0.000 2.492 108 F HA 0.338 4.872 4.527 0.011 0.000 0.327 108 F C 0.513 176.355 175.800 0.070 0.000 1.079 108 F CA -1.185 56.793 58.000 -0.036 0.000 0.967 108 F CB 1.069 39.911 39.000 -0.264 0.000 1.169 108 F HN -0.207 nan 8.300 nan 0.000 0.472 109 E N 1.594 121.956 120.200 0.270 0.000 2.259 109 E HA 0.150 4.507 4.350 0.011 0.000 0.281 109 E C -0.885 175.861 176.600 0.243 0.000 1.037 109 E CA -0.582 55.929 56.400 0.185 0.000 0.854 109 E CB 0.570 30.333 29.700 0.105 0.000 1.051 109 E HN 0.530 nan 8.360 nan 0.000 0.409 110 E N 2.599 122.890 120.200 0.151 0.000 2.493 110 E HA 0.166 4.523 4.350 0.011 0.000 0.255 110 E C 0.703 177.123 176.600 -0.300 0.000 0.999 110 E CA 1.239 57.650 56.400 0.018 0.000 0.934 110 E CB 0.529 30.219 29.700 -0.016 0.000 0.940 110 E HN 0.803 nan 8.360 nan 0.000 0.473 111 G N 2.626 110.883 108.800 -0.906 0.000 2.149 111 G HA2 -0.285 3.682 3.960 0.011 0.000 0.235 111 G HA3 -0.285 3.682 3.960 0.011 0.000 0.235 111 G C 0.144 174.626 174.900 -0.695 0.000 1.018 111 G CA 0.218 44.475 45.100 -1.405 0.000 0.728 111 G HN 0.505 nan 8.290 nan 0.000 0.508 112 S N -0.720 114.804 115.700 -0.292 0.000 2.718 112 S HA 0.516 4.992 4.470 0.011 0.000 0.294 112 S C 1.368 176.096 174.600 0.212 0.000 1.157 112 S CA 0.101 58.333 58.200 0.053 0.000 1.121 112 S CB 1.370 64.609 63.200 0.064 0.000 1.015 112 S HN 0.581 nan 8.310 nan 0.000 0.479 113 V N 4.445 124.439 119.914 0.133 0.000 2.427 113 V HA -0.106 4.021 4.120 0.011 0.000 0.248 113 V C 2.537 178.459 176.094 -0.287 0.000 1.051 113 V CA 2.296 64.459 62.300 -0.229 0.000 1.048 113 V CB -0.861 30.555 31.823 -0.678 0.000 0.666 113 V HN 0.822 nan 8.190 nan 0.000 0.456 114 T N -0.117 114.388 114.554 -0.082 0.000 2.759 114 T HA -0.242 4.115 4.350 0.011 0.000 0.269 114 T C 1.851 176.617 174.700 0.110 0.000 1.042 114 T CA 1.948 64.081 62.100 0.056 0.000 1.140 114 T CB -0.430 68.499 68.868 0.103 0.000 0.864 114 T HN 0.586 nan 8.240 nan 0.000 0.455 115 N N 0.253 119.033 118.700 0.134 0.000 2.207 115 N HA -0.009 4.738 4.740 0.011 0.000 0.182 115 N C 2.116 177.789 175.510 0.272 0.000 1.020 115 N CA 0.741 53.896 53.050 0.175 0.000 0.858 115 N CB -0.144 38.454 38.487 0.186 0.000 0.991 115 N HN 0.350 nan 8.380 nan 0.000 0.427 116 M N -0.009 119.823 119.600 0.386 0.000 2.117 116 M HA -0.162 4.325 4.480 0.011 0.000 0.262 116 M C 1.293 177.862 176.300 0.449 0.000 1.065 116 M CA 1.458 57.062 55.300 0.506 0.000 1.114 116 M CB -0.164 32.671 32.600 0.391 0.000 1.361 116 M HN 0.052 nan 8.290 nan 0.000 0.408 117 F N 0.858 120.834 119.950 0.043 0.000 2.113 117 F HA -0.123 4.412 4.527 0.013 0.000 0.297 117 F C 2.607 178.430 175.800 0.039 0.000 1.103 117 F CA 1.765 59.774 58.000 0.016 0.000 1.248 117 F CB -1.590 37.403 39.000 -0.012 0.000 0.999 117 F HN 0.196 nan 8.300 nan 0.000 0.475 118 T N -0.713 113.981 114.554 0.234 0.000 2.652 118 T HA -0.197 4.160 4.350 0.011 0.000 0.267 118 T C 2.246 176.981 174.700 0.059 0.000 1.039 118 T CA 1.919 64.090 62.100 0.119 0.000 1.153 118 T CB -0.655 68.262 68.868 0.081 0.000 0.863 118 T HN 0.140 nan 8.240 nan 0.000 0.428 119 S N 0.532 116.249 115.700 0.028 0.000 2.419 119 S HA 0.032 4.509 4.470 0.011 0.000 0.235 119 S C 1.830 176.378 174.600 -0.087 0.000 1.019 119 S CA 0.830 58.980 58.200 -0.083 0.000 0.982 119 S CB -0.297 62.745 63.200 -0.263 0.000 0.789 119 S HN 0.411 nan 8.310 nan 0.000 0.490 120 I N 0.339 120.904 120.570 -0.008 0.000 3.325 120 I HA 0.013 4.190 4.170 0.011 0.000 0.237 120 I C 1.874 178.100 176.117 0.182 0.000 1.068 120 I CA 0.333 61.638 61.300 0.009 0.000 1.511 120 I CB -0.335 37.664 38.000 -0.002 0.000 1.409 120 I HN 0.113 nan 8.210 nan 0.000 0.464 121 V N -0.293 119.684 119.914 0.106 0.000 3.444 121 V HA 0.115 4.242 4.120 0.011 0.000 0.271 121 V C 1.899 178.015 176.094 0.037 0.000 1.188 121 V CA 1.153 63.510 62.300 0.094 0.000 1.168 121 V CB -1.661 29.967 31.823 -0.326 0.000 0.810 121 V HN 0.476 nan 8.190 nan 0.000 0.500 122 G N 1.240 110.081 108.800 0.068 0.000 2.414 122 G HA2 -0.266 3.701 3.960 0.011 0.000 0.215 122 G HA3 -0.266 3.701 3.960 0.011 0.000 0.215 122 G C 1.392 176.334 174.900 0.071 0.000 1.188 122 G CA 1.142 46.273 45.100 0.052 0.000 0.783 122 G HN 0.594 nan 8.290 nan 0.000 0.537 123 N N -1.345 117.404 118.700 0.082 0.000 2.257 123 N HA 0.041 4.788 4.740 0.011 0.000 0.200 123 N C 2.008 177.573 175.510 0.091 0.000 1.163 123 N CA 0.441 53.532 53.050 0.068 0.000 0.891 123 N CB 0.582 39.074 38.487 0.008 0.000 1.067 123 N HN 0.073 nan 8.380 nan 0.000 0.497 124 V N 0.271 120.247 119.914 0.103 0.000 2.307 124 V HA -0.093 4.034 4.120 0.011 0.000 0.245 124 V C 1.190 177.342 176.094 0.097 0.000 1.045 124 V CA 1.262 63.561 62.300 -0.001 0.000 1.024 124 V CB -0.903 30.787 31.823 -0.222 0.000 0.651 124 V HN 0.155 nan 8.190 nan 0.000 0.449 125 F N 1.809 121.788 119.950 0.050 0.000 2.667 125 F HA 0.166 4.700 4.527 0.012 0.000 0.295 125 F C 1.758 177.682 175.800 0.207 0.000 1.185 125 F CA 1.007 59.091 58.000 0.141 0.000 1.479 125 F CB -0.860 38.167 39.000 0.044 0.000 1.116 125 F HN 0.244 nan 8.300 nan 0.000 0.606 126 G N -1.510 107.465 108.800 0.292 0.000 4.238 126 G HA2 0.092 4.059 3.960 0.011 0.000 0.292 126 G HA3 0.092 4.059 3.960 0.011 0.000 0.292 126 G C -0.510 174.512 174.900 0.204 0.000 1.036 126 G CA -0.136 45.094 45.100 0.217 0.000 0.812 126 G HN 0.071 nan 8.290 nan 0.000 0.489 127 F N 2.172 122.136 119.950 0.024 0.000 2.445 127 F HA 0.354 4.888 4.527 0.012 0.000 0.359 127 F C 1.615 177.405 175.800 -0.015 0.000 1.101 127 F CA -1.630 56.361 58.000 -0.014 0.000 1.177 127 F CB 1.498 40.466 39.000 -0.053 0.000 1.110 127 F HN 0.120 nan 8.300 nan 0.000 0.522 128 K N 4.451 124.607 120.400 -0.408 0.000 2.077 128 K HA -0.239 4.088 4.320 0.011 0.000 0.213 128 K C 1.363 177.663 176.600 -0.501 0.000 1.051 128 K CA 1.834 57.881 56.287 -0.400 0.000 0.929 128 K CB -0.244 32.060 32.500 -0.327 0.000 0.715 128 K HN 0.711 nan 8.250 nan 0.000 0.451 129 A N 1.007 123.269 122.820 -0.929 0.000 2.250 129 A HA 0.171 4.498 4.320 0.011 0.000 0.208 129 A C 0.147 177.544 177.584 -0.311 0.000 1.254 129 A CA 0.253 51.932 52.037 -0.596 0.000 0.858 129 A CB -0.326 18.269 19.000 -0.674 0.000 0.820 129 A HN 0.266 nan 8.150 nan 0.000 0.484 130 L N -1.216 119.869 121.223 -0.231 0.000 2.409 130 L HA 0.389 4.736 4.340 0.011 0.000 0.272 130 L C 1.207 178.034 176.870 -0.071 0.000 0.980 130 L CA -0.639 54.156 54.840 -0.076 0.000 0.826 130 L CB 1.934 43.999 42.059 0.010 0.000 1.268 130 L HN 0.395 nan 8.230 nan 0.000 0.407 131 R N 2.926 123.395 120.500 -0.053 0.000 2.055 131 R HA 0.263 4.609 4.340 0.011 0.000 0.228 131 R C 0.179 176.429 176.300 -0.083 0.000 1.143 131 R CA 1.266 57.328 56.100 -0.064 0.000 0.945 131 R CB 0.287 30.559 30.300 -0.046 0.000 0.841 131 R HN 0.693 nan 8.270 nan 0.000 0.429 132 A N 0.715 123.517 122.820 -0.029 0.000 2.513 132 A HA 0.452 4.779 4.320 0.011 0.000 0.296 132 A C -1.786 175.903 177.584 0.174 0.000 1.052 132 A CA -0.752 51.299 52.037 0.024 0.000 0.714 132 A CB 1.378 20.374 19.000 -0.007 0.000 1.279 132 A HN 0.246 nan 8.150 nan 0.000 0.397 133 L N 1.796 123.226 121.223 0.344 0.000 2.342 133 L HA 0.907 5.254 4.340 0.011 0.000 0.271 133 L C -0.166 176.736 176.870 0.053 0.000 1.008 133 L CA -0.358 54.514 54.840 0.053 0.000 0.818 133 L CB 1.609 43.529 42.059 -0.232 0.000 1.296 133 L HN 0.782 nan 8.230 nan 0.000 0.427 134 R N 3.920 124.456 120.500 0.060 0.000 2.574 134 R HA 0.500 4.846 4.340 0.011 0.000 0.288 134 R C -1.850 174.495 176.300 0.075 0.000 1.004 134 R CA -0.919 55.270 56.100 0.149 0.000 0.895 134 R CB 1.700 32.075 30.300 0.124 0.000 1.191 134 R HN 0.715 nan 8.270 nan 0.000 0.444 135 L N 4.408 125.706 121.223 0.124 0.000 2.278 135 L HA 0.230 4.577 4.340 0.011 0.000 0.287 135 L C 0.736 177.501 176.870 -0.175 0.000 1.072 135 L CA 0.584 55.286 54.840 -0.230 0.000 0.819 135 L CB 1.098 43.034 42.059 -0.205 0.000 1.176 135 L HN 0.717 nan 8.230 nan 0.000 0.435 136 E N 2.206 122.215 120.200 -0.317 0.000 2.216 136 E HA 0.098 4.455 4.350 0.011 0.000 0.192 136 E C -0.284 176.193 176.600 -0.205 0.000 0.973 136 E CA 0.425 56.644 56.400 -0.301 0.000 0.851 136 E CB 0.525 29.805 29.700 -0.700 0.000 0.804 136 E HN 0.697 nan 8.360 nan 0.000 0.477 137 D N -1.151 119.118 120.400 -0.218 0.000 2.622 137 D HA 0.409 5.055 4.640 0.011 0.000 0.255 137 D C -1.629 174.743 176.300 0.120 0.000 1.246 137 D CA -0.484 53.531 54.000 0.025 0.000 0.795 137 D CB 1.389 42.246 40.800 0.096 0.000 1.369 137 D HN -0.154 nan 8.370 nan 0.000 0.425 138 L N 1.220 122.511 121.223 0.114 0.000 2.408 138 L HA 0.552 4.899 4.340 0.011 0.000 0.268 138 L C -0.632 176.151 176.870 -0.145 0.000 0.986 138 L CA -0.851 53.968 54.840 -0.034 0.000 0.820 138 L CB 2.155 44.180 42.059 -0.057 0.000 1.303 138 L HN 0.253 nan 8.230 nan 0.000 0.411 139 R N 4.403 124.660 120.500 -0.404 0.000 2.272 139 R HA 0.442 4.788 4.340 0.011 0.000 0.323 139 R C -0.992 175.137 176.300 -0.286 0.000 1.002 139 R CA -0.531 55.344 56.100 -0.376 0.000 0.900 139 R CB 0.743 30.724 30.300 -0.532 0.000 1.151 139 R HN 0.600 nan 8.270 nan 0.000 0.507 140 I N 8.090 128.506 120.570 -0.257 0.000 2.329 140 I HA 0.123 4.300 4.170 0.011 0.000 0.295 140 I C -1.568 174.465 176.117 -0.140 0.000 1.109 140 I CA -1.611 59.575 61.300 -0.189 0.000 1.297 140 I CB 1.046 38.890 38.000 -0.260 0.000 1.433 140 I HN 0.277 nan 8.210 nan 0.000 0.509 141 P HA 0.059 nan 4.420 nan 0.000 0.268 141 P C -2.323 174.999 177.300 0.038 0.000 1.208 141 P CA -1.129 61.957 63.100 -0.024 0.000 0.777 141 P CB 0.214 31.914 31.700 0.001 0.000 0.875 142 P HA -0.141 nan 4.420 nan 0.000 0.218 142 P C 1.457 178.826 177.300 0.114 0.000 1.148 142 P CA 1.998 65.147 63.100 0.081 0.000 0.822 142 P CB -0.422 31.325 31.700 0.078 0.000 0.784 143 A N -2.176 120.713 122.820 0.116 0.000 2.121 143 A HA -0.194 4.133 4.320 0.011 0.000 0.218 143 A C 2.023 179.740 177.584 0.223 0.000 1.154 143 A CA 1.165 53.284 52.037 0.138 0.000 0.679 143 A CB -1.486 17.584 19.000 0.116 0.000 0.795 143 A HN 0.155 nan 8.150 nan 0.000 0.458 144 Y N -0.516 119.831 120.300 0.079 0.000 2.389 144 Y HA 0.055 4.613 4.550 0.012 0.000 0.292 144 Y C 2.254 178.331 175.900 0.295 0.000 1.117 144 Y CA 0.664 58.850 58.100 0.142 0.000 1.195 144 Y CB -0.162 38.333 38.460 0.060 0.000 1.076 144 Y HN 0.039 nan 8.280 nan 0.000 0.548 145 V N 1.004 121.039 119.914 0.202 0.000 2.380 145 V HA -0.330 3.796 4.120 0.011 0.000 0.251 145 V C 2.178 178.420 176.094 0.246 0.000 1.063 145 V CA 2.132 64.537 62.300 0.176 0.000 1.055 145 V CB -0.484 31.434 31.823 0.158 0.000 0.657 145 V HN 0.282 nan 8.190 nan 0.000 0.455 146 K N 0.321 120.823 120.400 0.169 0.000 2.442 146 K HA -0.073 4.254 4.320 0.011 0.000 0.198 146 K C 1.908 178.540 176.600 0.055 0.000 1.042 146 K CA 1.492 57.845 56.287 0.111 0.000 0.958 146 K CB -0.373 32.176 32.500 0.083 0.000 0.766 146 K HN 0.745 nan 8.250 nan 0.000 0.474 147 T N -1.945 112.610 114.554 0.002 0.000 3.129 147 T HA 0.129 4.486 4.350 0.011 0.000 0.251 147 T C 0.346 174.795 174.700 -0.417 0.000 1.117 147 T CA -0.266 61.696 62.100 -0.231 0.000 1.034 147 T CB -0.269 68.392 68.868 -0.346 0.000 0.968 147 T HN -0.162 nan 8.240 nan 0.000 0.526 148 F N 1.386 121.263 119.950 -0.122 0.000 2.469 148 F HA 0.483 5.017 4.527 0.012 0.000 0.332 148 F C 1.548 177.312 175.800 -0.060 0.000 1.103 148 F CA -1.270 56.675 58.000 -0.090 0.000 0.979 148 F CB 1.932 40.867 39.000 -0.109 0.000 1.137 148 F HN -0.101 nan 8.300 nan 0.000 0.463 149 Q N 2.505 122.371 119.800 0.110 0.000 2.046 149 Q HA 0.185 4.531 4.340 0.011 0.000 0.200 149 Q C 1.062 177.085 176.000 0.039 0.000 0.975 149 Q CA 1.517 57.329 55.803 0.015 0.000 0.836 149 Q CB -0.083 28.624 28.738 -0.052 0.000 0.896 149 Q HN 1.029 nan 8.270 nan 0.000 0.428 150 G N -0.130 108.717 108.800 0.079 0.000 2.482 150 G HA2 -0.205 3.761 3.960 0.011 0.000 0.214 150 G HA3 -0.205 3.761 3.960 0.011 0.000 0.214 150 G C -2.605 172.277 174.900 -0.030 0.000 1.271 150 G CA -0.477 44.617 45.100 -0.009 0.000 0.944 150 G HN 0.313 nan 8.290 nan 0.000 0.568 151 P HA 0.179 nan 4.420 nan 0.000 0.264 151 P C -1.529 175.721 177.300 -0.082 0.000 1.193 151 P CA -0.299 62.760 63.100 -0.068 0.000 0.763 151 P CB 0.625 32.279 31.700 -0.076 0.000 0.810 152 P HA -0.194 nan 4.420 nan 0.000 0.218 152 P C 0.363 177.268 177.300 -0.659 0.000 1.146 152 P CA 1.970 64.938 63.100 -0.221 0.000 0.813 152 P CB 0.128 31.815 31.700 -0.021 0.000 0.778 153 H N -2.435 116.621 119.070 -0.024 0.000 1.985 153 H HA 0.434 4.996 4.556 0.011 0.000 0.159 153 H C 0.989 176.308 175.328 -0.015 0.000 1.010 153 H CA 0.763 56.802 56.048 -0.015 0.000 1.075 153 H CB -0.141 29.615 29.762 -0.009 0.000 0.963 153 H HN 0.182 nan 8.280 nan 0.000 0.330 154 G N 0.700 109.561 108.800 0.103 0.000 2.707 154 G HA2 -0.206 3.761 3.960 0.011 0.000 0.686 154 G HA3 -0.206 3.761 3.960 0.011 0.000 0.686 154 G C 0.768 175.714 174.900 0.077 0.000 1.315 154 G CA -0.204 44.922 45.100 0.044 0.000 0.832 154 G HN 0.287 nan 8.290 nan 0.000 0.573 155 I N 0.110 120.716 120.570 0.060 0.000 2.093 155 I HA -0.369 3.808 4.170 0.011 0.000 0.239 155 I C 3.005 179.174 176.117 0.086 0.000 1.026 155 I CA 2.713 64.059 61.300 0.077 0.000 1.295 155 I CB -0.502 37.534 38.000 0.059 0.000 1.007 155 I HN 0.674 nan 8.210 nan 0.000 0.401 156 Q N 0.398 120.247 119.800 0.081 0.000 1.975 156 Q HA -0.160 4.186 4.340 0.011 0.000 0.205 156 Q C 2.276 178.339 176.000 0.104 0.000 0.990 156 Q CA 1.839 57.700 55.803 0.097 0.000 0.845 156 Q CB -0.780 28.007 28.738 0.082 0.000 0.913 156 Q HN 0.379 nan 8.270 nan 0.000 0.420 157 V N 0.769 120.744 119.914 0.102 0.000 2.332 157 V HA -0.305 3.822 4.120 0.011 0.000 0.248 157 V C 2.217 178.370 176.094 0.097 0.000 1.055 157 V CA 2.149 64.517 62.300 0.114 0.000 1.038 157 V CB -0.663 31.255 31.823 0.158 0.000 0.651 157 V HN 0.467 nan 8.190 nan 0.000 0.450 158 E N 0.180 120.440 120.200 0.100 0.000 2.097 158 E HA -0.271 4.086 4.350 0.011 0.000 0.196 158 E C 2.428 179.053 176.600 0.042 0.000 1.000 158 E CA 1.688 58.132 56.400 0.073 0.000 0.804 158 E CB -0.087 29.682 29.700 0.115 0.000 0.740 158 E HN 0.527 nan 8.360 nan 0.000 0.454 159 R N 0.005 120.521 120.500 0.027 0.000 2.119 159 R HA -0.070 4.277 4.340 0.011 0.000 0.222 159 R C 1.845 178.057 176.300 -0.148 0.000 1.088 159 R CA 1.179 57.218 56.100 -0.102 0.000 0.984 159 R CB -0.028 30.238 30.300 -0.057 0.000 0.884 159 R HN 0.227 nan 8.270 nan 0.000 0.447 160 D N 0.628 121.052 120.400 0.039 0.000 2.144 160 D HA -0.120 4.527 4.640 0.011 0.000 0.199 160 D C 1.737 178.057 176.300 0.034 0.000 0.984 160 D CA 1.100 55.163 54.000 0.105 0.000 0.834 160 D CB 0.085 40.964 40.800 0.131 0.000 0.955 160 D HN -0.011 nan 8.370 nan 0.000 0.465 161 K N 0.191 120.599 120.400 0.012 0.000 2.062 161 K HA 0.044 4.371 4.320 0.011 0.000 0.205 161 K C 2.163 178.755 176.600 -0.013 0.000 1.051 161 K CA 0.342 56.631 56.287 0.003 0.000 0.941 161 K CB -0.209 32.281 32.500 -0.015 0.000 0.719 161 K HN 0.256 nan 8.250 nan 0.000 0.440 162 L N 0.386 121.585 121.223 -0.040 0.000 2.446 162 L HA 0.013 4.360 4.340 0.011 0.000 0.219 162 L C 0.220 177.007 176.870 -0.138 0.000 1.116 162 L CA -0.028 54.773 54.840 -0.065 0.000 0.844 162 L CB -0.347 41.689 42.059 -0.039 0.000 0.970 162 L HN 0.264 nan 8.230 nan 0.000 0.457 163 N N 1.570 120.150 118.700 -0.199 0.000 2.727 163 N HA -0.212 4.535 4.740 0.011 0.000 0.249 163 N C -0.548 174.687 175.510 -0.459 0.000 1.048 163 N CA 0.857 53.743 53.050 -0.273 0.000 0.714 163 N CB -0.780 37.672 38.487 -0.057 0.000 0.959 163 N HN 0.319 nan 8.380 nan 0.000 0.544 164 K N 1.027 121.017 120.400 -0.682 0.000 2.376 164 K HA 0.457 4.784 4.320 0.011 0.000 0.257 164 K C -1.057 175.143 176.600 -0.667 0.000 0.939 164 K CA -0.547 55.461 56.287 -0.465 0.000 0.809 164 K CB 1.212 33.549 32.500 -0.272 0.000 1.121 164 K HN 0.102 nan 8.250 nan 0.000 0.425 165 Y N -0.718 119.584 120.300 0.003 0.000 2.581 165 Y HA 0.426 4.983 4.550 0.011 0.000 0.345 165 Y C 1.165 177.070 175.900 0.009 0.000 1.036 165 Y CA -0.488 57.618 58.100 0.011 0.000 1.042 165 Y CB 2.388 40.855 38.460 0.012 0.000 1.289 165 Y HN 0.776 nan 8.280 nan 0.000 0.471 166 G N 1.026 109.937 108.800 0.185 0.000 2.234 166 G HA2 -0.243 3.724 3.960 0.011 0.000 0.260 166 G HA3 -0.243 3.724 3.960 0.011 0.000 0.260 166 G C -0.042 174.902 174.900 0.072 0.000 0.987 166 G CA 0.441 45.605 45.100 0.107 0.000 0.625 166 G HN 0.806 nan 8.290 nan 0.000 0.532 167 R N -0.478 120.056 120.500 0.056 0.000 2.817 167 R HA 0.694 5.041 4.340 0.011 0.000 0.268 167 R C -3.169 173.151 176.300 0.034 0.000 1.027 167 R CA -1.973 54.154 56.100 0.045 0.000 0.928 167 R CB 1.293 31.613 30.300 0.034 0.000 1.228 167 R HN 0.088 nan 8.270 nan 0.000 0.469 168 P HA 0.059 nan 4.420 nan 0.000 0.269 168 P C -0.693 176.606 177.300 -0.001 0.000 1.209 168 P CA -0.199 62.910 63.100 0.015 0.000 0.776 168 P CB 0.521 32.236 31.700 0.026 0.000 0.876 169 L N 2.009 123.219 121.223 -0.022 0.000 2.439 169 L HA 0.415 4.762 4.340 0.011 0.000 0.259 169 L C 0.687 177.553 176.870 -0.007 0.000 1.129 169 L CA -0.482 54.332 54.840 -0.044 0.000 0.803 169 L CB -0.080 41.953 42.059 -0.043 0.000 1.161 169 L HN 0.219 nan 8.230 nan 0.000 0.462 170 L N 0.136 121.348 121.223 -0.018 0.000 2.354 170 L HA 0.858 5.205 4.340 0.011 0.000 0.269 170 L C 0.040 176.955 176.870 0.074 0.000 1.005 170 L CA -0.481 54.397 54.840 0.063 0.000 0.819 170 L CB 1.969 44.071 42.059 0.072 0.000 1.311 170 L HN 0.731 nan 8.230 nan 0.000 0.423 171 G N 0.275 109.143 108.800 0.113 0.000 2.619 171 G HA2 0.543 4.509 3.960 0.011 0.000 0.296 171 G HA3 0.543 4.509 3.960 0.011 0.000 0.296 171 G C -2.014 172.946 174.900 0.100 0.000 1.334 171 G CA -0.401 44.750 45.100 0.085 0.000 0.934 171 G HN 0.643 nan 8.290 nan 0.000 0.476 172 c N 0.722 119.338 118.600 0.027 0.000 2.408 172 c HA 0.832 5.409 4.570 0.011 0.000 0.321 172 c C 0.176 174.269 174.090 0.005 0.000 1.245 172 c CA -0.274 56.082 56.329 0.044 0.000 1.523 172 c CB 0.564 43.077 42.510 0.004 0.000 2.178 172 c HN 0.709 nan 8.230 nan 0.000 0.488 173 T N 7.354 121.940 114.554 0.053 0.000 2.749 173 T HA 0.397 4.754 4.350 0.011 0.000 0.287 173 T C 0.186 174.895 174.700 0.016 0.000 0.970 173 T CA -0.248 61.889 62.100 0.062 0.000 0.980 173 T CB 0.347 69.286 68.868 0.119 0.000 0.924 173 T HN 0.546 nan 8.240 nan 0.000 0.456 174 I N 4.031 124.569 120.570 -0.053 0.000 2.692 174 I HA 0.230 4.406 4.170 0.011 0.000 0.284 174 I C 0.643 176.713 176.117 -0.078 0.000 1.159 174 I CA 0.204 61.395 61.300 -0.182 0.000 1.423 174 I CB 0.039 37.677 38.000 -0.603 0.000 1.380 174 I HN 0.419 nan 8.210 nan 0.000 0.580 175 K N 6.448 126.813 120.400 -0.058 0.000 2.498 175 K HA 0.501 4.828 4.320 0.011 0.000 0.254 175 K C -2.482 174.118 176.600 -0.000 0.000 0.933 175 K CA -1.404 54.890 56.287 0.011 0.000 0.806 175 K CB 2.516 35.034 32.500 0.030 0.000 1.301 175 K HN 0.334 nan 8.250 nan 0.000 0.432 176 P HA 0.151 nan 4.420 nan 0.000 0.274 176 P C 0.172 177.538 177.300 0.110 0.000 1.231 176 P CA -0.316 62.809 63.100 0.042 0.000 0.790 176 P CB 1.123 32.826 31.700 0.005 0.000 0.951 177 K N 1.852 122.328 120.400 0.127 0.000 1.963 177 K HA -0.029 4.298 4.320 0.011 0.000 0.216 177 K C 0.590 177.298 176.600 0.180 0.000 1.045 177 K CA 0.817 57.235 56.287 0.218 0.000 0.954 177 K CB -0.820 31.777 32.500 0.162 0.000 0.732 177 K HN 0.292 nan 8.250 nan 0.000 0.442 178 L N 0.857 122.094 121.223 0.024 0.000 2.290 178 L HA 0.335 4.682 4.340 0.011 0.000 0.284 178 L C 0.778 177.365 176.870 -0.473 0.000 1.078 178 L CA 0.217 54.896 54.840 -0.269 0.000 0.815 178 L CB 1.537 43.530 42.059 -0.110 0.000 1.162 178 L HN 0.819 nan 8.230 nan 0.000 0.435 179 G N 2.827 111.121 108.800 -0.844 0.000 4.203 179 G HA2 -0.003 3.964 3.960 0.011 0.000 0.197 179 G HA3 -0.003 3.964 3.960 0.011 0.000 0.197 179 G C -0.180 174.553 174.900 -0.278 0.000 1.112 179 G CA -0.578 44.245 45.100 -0.462 0.000 0.856 179 G HN 0.219 nan 8.290 nan 0.000 0.317 180 L N 2.060 123.234 121.223 -0.082 0.000 2.376 180 L HA 0.773 5.120 4.340 0.011 0.000 0.267 180 L C 1.158 178.135 176.870 0.177 0.000 1.035 180 L CA -0.259 54.618 54.840 0.062 0.000 0.800 180 L CB 0.393 42.523 42.059 0.117 0.000 1.290 180 L HN 0.503 nan 8.230 nan 0.000 0.462 181 S N -0.482 115.297 115.700 0.131 0.000 2.655 181 S HA 0.457 4.934 4.470 0.011 0.000 0.265 181 S C 1.120 175.789 174.600 0.114 0.000 1.240 181 S CA 0.008 58.281 58.200 0.121 0.000 0.986 181 S CB 1.218 64.436 63.200 0.030 0.000 0.985 181 S HN 0.734 nan 8.310 nan 0.000 0.562 182 A N 0.803 123.646 122.820 0.038 0.000 1.902 182 A HA -0.070 4.256 4.320 0.011 0.000 0.217 182 A C 2.162 179.624 177.584 -0.203 0.000 1.181 182 A CA 1.738 53.773 52.037 -0.005 0.000 0.623 182 A CB -0.899 18.107 19.000 0.010 0.000 0.818 182 A HN 0.911 nan 8.150 nan 0.000 0.443 183 K N -0.718 119.408 120.400 -0.456 0.000 2.217 183 K HA -0.117 4.210 4.320 0.011 0.000 0.202 183 K C 1.550 178.037 176.600 -0.188 0.000 1.051 183 K CA 1.143 57.061 56.287 -0.615 0.000 0.952 183 K CB -0.119 32.054 32.500 -0.545 0.000 0.736 183 K HN 0.394 nan 8.250 nan 0.000 0.453 184 N N 0.244 118.903 118.700 -0.068 0.000 2.135 184 N HA -0.164 4.583 4.740 0.011 0.000 0.186 184 N C 1.515 177.068 175.510 0.072 0.000 1.027 184 N CA 1.025 54.083 53.050 0.014 0.000 0.849 184 N CB -0.604 37.903 38.487 0.033 0.000 1.002 184 N HN 0.176 nan 8.380 nan 0.000 0.425 185 Y N 1.429 121.737 120.300 0.015 0.000 2.139 185 Y HA -0.224 4.333 4.550 0.012 0.000 0.282 185 Y C 2.369 178.303 175.900 0.057 0.000 1.179 185 Y CA 2.025 60.161 58.100 0.060 0.000 1.161 185 Y CB -0.697 37.820 38.460 0.095 0.000 0.970 185 Y HN 0.112 nan 8.280 nan 0.000 0.511 186 G N -0.755 108.154 108.800 0.183 0.000 2.402 186 G HA2 -0.273 3.694 3.960 0.011 0.000 0.216 186 G HA3 -0.273 3.694 3.960 0.011 0.000 0.216 186 G C 1.746 176.725 174.900 0.132 0.000 1.162 186 G CA 0.787 45.979 45.100 0.153 0.000 0.777 186 G HN 0.398 nan 8.290 nan 0.000 0.539 187 R N 0.654 121.214 120.500 0.101 0.000 2.092 187 R HA 0.122 4.469 4.340 0.011 0.000 0.231 187 R C 2.748 179.101 176.300 0.089 0.000 1.119 187 R CA 1.422 57.606 56.100 0.140 0.000 0.970 187 R CB -0.458 29.899 30.300 0.095 0.000 0.864 187 R HN 0.224 nan 8.270 nan 0.000 0.440 188 A N 0.953 123.782 122.820 0.014 0.000 1.892 188 A HA -0.144 4.183 4.320 0.011 0.000 0.218 188 A C 2.312 179.874 177.584 -0.037 0.000 1.188 188 A CA 1.852 53.862 52.037 -0.045 0.000 0.631 188 A CB -0.832 18.096 19.000 -0.119 0.000 0.822 188 A HN 0.226 nan 8.150 nan 0.000 0.447 189 V N -1.056 118.859 119.914 0.001 0.000 2.231 189 V HA -0.339 3.788 4.120 0.011 0.000 0.250 189 V C 2.410 178.555 176.094 0.086 0.000 1.058 189 V CA 2.539 64.878 62.300 0.064 0.000 1.022 189 V CB -1.071 30.818 31.823 0.111 0.000 0.640 189 V HN 0.768 nan 8.190 nan 0.000 0.445 190 Y N 1.143 121.449 120.300 0.010 0.000 2.114 190 Y HA -0.186 4.371 4.550 0.012 0.000 0.284 190 Y C 2.594 178.494 175.900 -0.000 0.000 1.143 190 Y CA 1.858 59.963 58.100 0.008 0.000 1.135 190 Y CB -0.650 37.823 38.460 0.022 0.000 0.980 190 Y HN 0.262 nan 8.280 nan 0.000 0.499 191 E N -0.140 119.721 120.200 -0.566 0.000 2.086 191 E HA -0.307 4.050 4.350 0.011 0.000 0.200 191 E C 2.540 178.954 176.600 -0.310 0.000 1.012 191 E CA 1.589 57.668 56.400 -0.535 0.000 0.812 191 E CB -1.222 28.314 29.700 -0.274 0.000 0.743 191 E HN 0.581 nan 8.360 nan 0.000 0.453 192 c N 0.293 118.783 118.600 -0.183 0.000 2.432 192 c HA -0.105 4.472 4.570 0.011 0.000 0.277 192 c C 2.870 176.897 174.090 -0.105 0.000 1.249 192 c CA 0.598 56.855 56.329 -0.120 0.000 1.725 192 c CB -1.081 41.384 42.510 -0.074 0.000 2.028 192 c HN 0.343 nan 8.230 nan 0.000 0.477 193 L N 0.786 121.963 121.223 -0.076 0.000 2.209 193 L HA -0.027 4.320 4.340 0.011 0.000 0.207 193 L C 2.862 179.706 176.870 -0.043 0.000 1.094 193 L CA 1.263 56.080 54.840 -0.038 0.000 0.790 193 L CB -0.578 41.493 42.059 0.020 0.000 0.932 193 L HN 0.450 nan 8.230 nan 0.000 0.447 194 R N 0.204 120.658 120.500 -0.076 0.000 2.148 194 R HA -0.052 4.295 4.340 0.011 0.000 0.227 194 R C 1.822 178.077 176.300 -0.075 0.000 1.103 194 R CA 1.271 57.343 56.100 -0.046 0.000 0.983 194 R CB -0.893 29.354 30.300 -0.088 0.000 0.874 194 R HN 0.210 nan 8.270 nan 0.000 0.451 195 G N -0.024 108.707 108.800 -0.115 0.000 2.882 195 G HA2 0.192 4.159 3.960 0.011 0.000 0.206 195 G HA3 0.192 4.159 3.960 0.011 0.000 0.206 195 G C 0.903 175.748 174.900 -0.092 0.000 1.155 195 G CA 0.247 45.282 45.100 -0.109 0.000 0.800 195 G HN 0.639 nan 8.290 nan 0.000 0.524 196 G N -1.460 107.296 108.800 -0.074 0.000 2.159 196 G HA2 -0.211 3.756 3.960 0.011 0.000 0.227 196 G HA3 -0.211 3.756 3.960 0.011 0.000 0.227 196 G C 0.259 175.110 174.900 -0.081 0.000 0.986 196 G CA 0.032 45.091 45.100 -0.069 0.000 0.651 196 G HN 0.337 nan 8.290 nan 0.000 0.523 197 L N 0.980 122.154 121.223 -0.082 0.000 2.475 197 L HA 0.481 4.828 4.340 0.011 0.000 0.253 197 L C 1.401 178.195 176.870 -0.128 0.000 1.198 197 L CA 0.473 55.268 54.840 -0.075 0.000 0.814 197 L CB 0.527 42.559 42.059 -0.045 0.000 1.134 197 L HN 0.158 nan 8.230 nan 0.000 0.478 198 D N -0.206 120.070 120.400 -0.207 0.000 2.380 198 D HA 0.086 4.733 4.640 0.011 0.000 0.212 198 D C -0.530 175.500 176.300 -0.450 0.000 1.021 198 D CA 0.941 54.690 54.000 -0.418 0.000 0.884 198 D CB 0.743 41.111 40.800 -0.721 0.000 1.001 198 D HN 0.107 nan 8.370 nan 0.000 0.506 199 F N 0.752 120.598 119.950 -0.174 0.000 2.591 199 F HA 0.281 4.815 4.527 0.012 0.000 0.309 199 F C 0.223 175.721 175.800 -0.504 0.000 1.098 199 F CA -1.165 56.603 58.000 -0.388 0.000 0.937 199 F CB 1.913 40.644 39.000 -0.448 0.000 1.250 199 F HN -0.349 nan 8.300 nan 0.000 0.447 200 T N -0.762 113.496 114.554 -0.493 0.000 2.916 200 T HA 0.729 5.086 4.350 0.011 0.000 0.292 200 T C -1.024 173.155 174.700 -0.868 0.000 1.055 200 T CA -1.035 60.781 62.100 -0.473 0.000 1.009 200 T CB 2.562 71.330 68.868 -0.167 0.000 1.118 200 T HN 0.703 nan 8.240 nan 0.000 0.497 201 K N 0.851 120.996 120.400 -0.425 0.000 2.378 201 K HA 0.472 4.798 4.320 0.011 0.000 0.252 201 K C -1.406 175.284 176.600 0.149 0.000 0.931 201 K CA -0.707 55.516 56.287 -0.107 0.000 0.794 201 K CB 1.449 34.112 32.500 0.273 0.000 1.181 201 K HN 0.463 nan 8.250 nan 0.000 0.425 202 D N 2.929 123.526 120.400 0.328 0.000 2.351 202 D HA 0.021 4.668 4.640 0.011 0.000 0.251 202 D C -0.404 176.122 176.300 0.377 0.000 1.137 202 D CA 0.183 54.494 54.000 0.518 0.000 0.879 202 D CB 1.351 42.400 40.800 0.416 0.000 1.181 202 D HN 0.674 nan 8.370 nan 0.000 0.448 203 D N 0.790 121.416 120.400 0.377 0.000 2.378 203 D HA -0.098 4.549 4.640 0.011 0.000 0.238 203 D C 1.564 177.945 176.300 0.136 0.000 1.180 203 D CA -0.220 53.929 54.000 0.248 0.000 0.895 203 D CB 0.892 41.832 40.800 0.234 0.000 1.192 203 D HN 0.263 nan 8.370 nan 0.000 0.438 204 E N 1.850 122.035 120.200 -0.025 0.000 2.265 204 E HA -0.243 4.114 4.350 0.011 0.000 0.196 204 E C 0.588 177.138 176.600 -0.084 0.000 0.996 204 E CA 1.151 57.426 56.400 -0.208 0.000 0.832 204 E CB -0.406 28.838 29.700 -0.760 0.000 0.756 204 E HN 0.425 nan 8.360 nan 0.000 0.491 205 N N 0.515 119.212 118.700 -0.005 0.000 2.424 205 N HA 0.033 4.780 4.740 0.011 0.000 0.178 205 N C -0.116 175.446 175.510 0.087 0.000 1.060 205 N CA 0.236 53.307 53.050 0.036 0.000 0.901 205 N CB 0.474 38.999 38.487 0.063 0.000 0.979 205 N HN -0.001 nan 8.380 nan 0.000 0.451 206 V N 2.177 122.159 119.914 0.113 0.000 2.405 206 V HA 0.168 4.295 4.120 0.011 0.000 0.264 206 V C 0.423 176.572 176.094 0.091 0.000 1.048 206 V CA -0.029 62.341 62.300 0.116 0.000 0.966 206 V CB 0.128 32.009 31.823 0.097 0.000 1.015 206 V HN 0.227 nan 8.190 nan 0.000 0.477 207 N N 2.598 121.333 118.700 0.059 0.000 2.457 207 N HA 0.289 5.036 4.740 0.011 0.000 0.117 207 N C -0.317 175.226 175.510 0.056 0.000 1.604 207 N CA -0.526 52.561 53.050 0.061 0.000 1.162 207 N CB 0.588 39.085 38.487 0.017 0.000 1.047 207 N HN 0.526 nan 8.380 nan 0.000 0.345 208 S N 0.125 115.833 115.700 0.014 0.000 2.502 208 S HA 0.537 5.014 4.470 0.011 0.000 0.304 208 S C -1.458 173.064 174.600 -0.130 0.000 1.097 208 S CA -0.333 57.868 58.200 0.001 0.000 1.045 208 S CB 1.312 64.604 63.200 0.154 0.000 1.019 208 S HN 0.312 nan 8.310 nan 0.000 0.481 209 Q N 3.169 122.780 119.800 -0.315 0.000 2.511 209 Q HA 0.488 4.835 4.340 0.011 0.000 0.289 209 Q C -1.980 173.729 176.000 -0.486 0.000 1.021 209 Q CA -1.694 53.858 55.803 -0.418 0.000 0.785 209 Q CB 2.053 30.367 28.738 -0.707 0.000 1.472 209 Q HN 0.360 nan 8.270 nan 0.000 0.411 210 P HA -0.221 nan 4.420 nan 0.000 0.215 210 P C 1.051 178.246 177.300 -0.176 0.000 1.163 210 P CA 1.781 64.788 63.100 -0.154 0.000 0.894 210 P CB -0.152 31.539 31.700 -0.016 0.000 0.791 211 F N -1.981 117.972 119.950 0.005 0.000 2.216 211 F HA 0.122 4.656 4.527 0.013 0.000 0.300 211 F C 1.420 177.218 175.800 -0.002 0.000 1.085 211 F CA 0.610 58.612 58.000 0.004 0.000 1.326 211 F CB -0.815 38.193 39.000 0.013 0.000 1.027 211 F HN -0.177 nan 8.300 nan 0.000 0.497 212 M N 0.911 120.186 119.600 -0.542 0.000 2.213 212 M HA 0.365 4.852 4.480 0.011 0.000 0.243 212 M C -1.203 174.899 176.300 -0.330 0.000 0.979 212 M CA -0.628 54.524 55.300 -0.246 0.000 1.037 212 M CB 1.181 33.770 32.600 -0.018 0.000 2.200 212 M HN -0.101 nan 8.290 nan 0.000 0.465 213 R N 3.207 123.593 120.500 -0.191 0.000 2.490 213 R HA 0.227 4.574 4.340 0.011 0.000 0.280 213 R C 1.039 177.280 176.300 -0.099 0.000 1.077 213 R CA 0.071 56.084 56.100 -0.146 0.000 1.065 213 R CB 0.523 30.724 30.300 -0.165 0.000 1.003 213 R HN 0.800 nan 8.270 nan 0.000 0.470 214 W N 4.321 125.537 121.300 -0.140 0.000 2.333 214 W HA -0.189 4.476 4.660 0.008 0.000 0.316 214 W C 0.864 177.292 176.519 -0.152 0.000 1.215 214 W CA 1.006 58.266 57.345 -0.143 0.000 1.278 214 W CB -0.365 28.912 29.460 -0.304 0.000 1.154 214 W HN 0.488 nan 8.180 nan 0.000 0.486 215 R N 1.033 120.721 120.500 -1.354 0.000 2.152 215 R HA -0.131 4.216 4.340 0.011 0.000 0.232 215 R C 1.551 177.624 176.300 -0.379 0.000 1.117 215 R CA 1.846 57.108 56.100 -1.395 0.000 0.981 215 R CB -0.363 28.827 30.300 -1.850 0.000 0.870 215 R HN 0.210 nan 8.270 nan 0.000 0.451 216 D N -0.694 119.597 120.400 -0.182 0.000 2.240 216 D HA -0.088 4.559 4.640 0.011 0.000 0.206 216 D C 1.833 178.329 176.300 0.328 0.000 0.963 216 D CA 0.479 54.542 54.000 0.105 0.000 0.863 216 D CB -0.133 40.761 40.800 0.158 0.000 0.973 216 D HN 0.182 nan 8.370 nan 0.000 0.501 217 R N 0.082 120.742 120.500 0.267 0.000 2.083 217 R HA -0.148 4.199 4.340 0.011 0.000 0.237 217 R C 2.038 178.573 176.300 0.393 0.000 1.137 217 R CA 1.144 57.425 56.100 0.301 0.000 0.951 217 R CB -0.291 30.154 30.300 0.242 0.000 0.851 217 R HN -0.003 nan 8.270 nan 0.000 0.434 218 F N 0.799 120.857 119.950 0.181 0.000 2.161 218 F HA -0.165 4.369 4.527 0.012 0.000 0.300 218 F C 2.172 178.062 175.800 0.151 0.000 1.089 218 F CA 1.005 59.137 58.000 0.220 0.000 1.282 218 F CB -0.634 38.635 39.000 0.448 0.000 1.010 218 F HN 0.096 nan 8.300 nan 0.000 0.485 219 L N -1.889 119.533 121.223 0.333 0.000 2.131 219 L HA -0.166 4.181 4.340 0.011 0.000 0.206 219 L C 2.157 178.986 176.870 -0.068 0.000 1.087 219 L CA 1.140 56.036 54.840 0.094 0.000 0.767 219 L CB -0.318 41.730 42.059 -0.019 0.000 0.917 219 L HN -0.037 nan 8.230 nan 0.000 0.441 220 F N -1.166 118.839 119.950 0.091 0.000 2.187 220 F HA -0.122 4.413 4.527 0.012 0.000 0.295 220 F C 2.565 178.368 175.800 0.005 0.000 1.091 220 F CA 1.005 59.036 58.000 0.053 0.000 1.308 220 F CB -0.874 38.167 39.000 0.068 0.000 1.030 220 F HN 0.114 nan 8.300 nan 0.000 0.487 221 C N -0.078 119.299 119.300 0.128 0.000 2.419 221 C HA -0.081 4.386 4.460 0.011 0.000 0.281 221 C C 3.058 177.974 174.990 -0.123 0.000 1.336 221 C CA 0.863 59.824 59.018 -0.095 0.000 1.770 221 C CB -1.611 25.890 27.740 -0.398 0.000 1.929 221 C HN 0.499 nan 8.230 nan 0.000 0.509 222 A N 0.349 123.113 122.820 -0.094 0.000 1.855 222 A HA -0.192 4.134 4.320 0.011 0.000 0.215 222 A C 2.142 179.636 177.584 -0.150 0.000 1.191 222 A CA 1.719 53.649 52.037 -0.178 0.000 0.613 222 A CB -0.683 18.301 19.000 -0.026 0.000 0.829 222 A HN 0.655 nan 8.150 nan 0.000 0.442 223 E N -0.159 120.047 120.200 0.010 0.000 2.007 223 E HA -0.238 4.119 4.350 0.011 0.000 0.203 223 E C 2.262 178.866 176.600 0.008 0.000 1.020 223 E CA 1.383 57.816 56.400 0.055 0.000 0.845 223 E CB -0.384 29.341 29.700 0.042 0.000 0.779 223 E HN 0.453 nan 8.360 nan 0.000 0.466 224 A N 1.182 124.015 122.820 0.021 0.000 1.923 224 A HA -0.296 4.031 4.320 0.011 0.000 0.222 224 A C 2.290 179.881 177.584 0.012 0.000 1.258 224 A CA 2.946 55.001 52.037 0.030 0.000 0.670 224 A CB -1.360 17.709 19.000 0.114 0.000 0.834 224 A HN 0.488 nan 8.150 nan 0.000 0.470 225 L N -4.061 117.112 121.223 -0.082 0.000 2.217 225 L HA -0.011 4.336 4.340 0.011 0.000 0.211 225 L C 2.220 179.007 176.870 -0.138 0.000 1.107 225 L CA 1.746 56.509 54.840 -0.129 0.000 0.783 225 L CB -0.913 41.005 42.059 -0.235 0.000 0.919 225 L HN 0.276 nan 8.230 nan 0.000 0.442 226 Y N 0.572 120.877 120.300 0.009 0.000 2.314 226 Y HA -0.026 4.531 4.550 0.010 0.000 0.293 226 Y C 2.683 178.572 175.900 -0.019 0.000 1.129 226 Y CA 1.076 59.172 58.100 -0.007 0.000 1.201 226 Y CB -0.533 37.914 38.460 -0.021 0.000 0.999 226 Y HN 0.303 nan 8.280 nan 0.000 0.541 227 K N 0.363 120.807 120.400 0.073 0.000 1.984 227 K HA -0.138 4.189 4.320 0.011 0.000 0.209 227 K C 2.371 178.994 176.600 0.037 0.000 1.046 227 K CA 1.208 57.469 56.287 -0.043 0.000 0.934 227 K CB -0.346 31.970 32.500 -0.307 0.000 0.717 227 K HN 0.165 nan 8.250 nan 0.000 0.438 228 A N 1.535 124.438 122.820 0.138 0.000 1.958 228 A HA -0.274 4.053 4.320 0.011 0.000 0.221 228 A C 2.007 179.669 177.584 0.129 0.000 1.178 228 A CA 2.205 54.399 52.037 0.262 0.000 0.642 228 A CB -0.687 18.476 19.000 0.272 0.000 0.816 228 A HN 0.698 nan 8.150 nan 0.000 0.453 229 E N -0.495 119.762 120.200 0.094 0.000 2.152 229 E HA 0.027 4.383 4.350 0.011 0.000 0.192 229 E C 1.861 178.504 176.600 0.072 0.000 0.983 229 E CA 0.779 57.224 56.400 0.075 0.000 0.818 229 E CB -0.209 29.549 29.700 0.096 0.000 0.758 229 E HN 0.537 nan 8.360 nan 0.000 0.467 230 A N 0.523 123.391 122.820 0.079 0.000 2.169 230 A HA -0.049 4.278 4.320 0.011 0.000 0.212 230 A C 1.870 179.486 177.584 0.053 0.000 1.153 230 A CA 0.688 52.759 52.037 0.056 0.000 0.756 230 A CB -0.150 18.876 19.000 0.044 0.000 0.813 230 A HN 0.313 nan 8.150 nan 0.000 0.471 231 E N -0.313 119.930 120.200 0.073 0.000 2.060 231 E HA -0.108 4.249 4.350 0.011 0.000 0.189 231 E C 2.151 178.786 176.600 0.058 0.000 0.974 231 E CA 1.493 57.941 56.400 0.079 0.000 0.808 231 E CB 0.100 29.883 29.700 0.138 0.000 0.768 231 E HN 0.722 nan 8.360 nan 0.000 0.453 232 T N -2.706 111.878 114.554 0.051 0.000 2.770 232 T HA 0.125 4.482 4.350 0.011 0.000 0.258 232 T C 1.629 176.342 174.700 0.022 0.000 1.039 232 T CA 0.887 63.004 62.100 0.028 0.000 1.143 232 T CB -0.069 68.808 68.868 0.014 0.000 0.866 232 T HN 0.332 nan 8.240 nan 0.000 0.428 233 G N 1.151 109.965 108.800 0.023 0.000 2.163 233 G HA2 -0.149 3.818 3.960 0.011 0.000 0.213 233 G HA3 -0.149 3.818 3.960 0.011 0.000 0.213 233 G C -0.302 174.602 174.900 0.008 0.000 0.991 233 G CA -0.131 44.980 45.100 0.018 0.000 0.653 233 G HN 0.640 nan 8.290 nan 0.000 0.518 234 E N -0.101 120.098 120.200 -0.001 0.000 2.183 234 E HA 0.574 4.931 4.350 0.011 0.000 0.271 234 E C 0.362 176.945 176.600 -0.029 0.000 0.919 234 E CA -1.028 55.357 56.400 -0.025 0.000 0.781 234 E CB 1.835 31.507 29.700 -0.046 0.000 1.140 234 E HN 0.307 nan 8.360 nan 0.000 0.402 235 I N 3.364 123.910 120.570 -0.040 0.000 2.683 235 I HA -0.050 4.127 4.170 0.011 0.000 0.286 235 I C 0.515 176.587 176.117 -0.074 0.000 1.175 235 I CA 0.673 61.956 61.300 -0.028 0.000 1.429 235 I CB 0.043 38.028 38.000 -0.025 0.000 1.371 235 I HN 0.202 nan 8.210 nan 0.000 0.569 236 K N 4.563 124.941 120.400 -0.037 0.000 2.281 236 K HA 0.822 5.149 4.320 0.011 0.000 0.242 236 K C -0.245 176.359 176.600 0.006 0.000 0.971 236 K CA -0.759 55.493 56.287 -0.059 0.000 0.834 236 K CB 2.358 34.840 32.500 -0.029 0.000 1.181 236 K HN 0.800 nan 8.250 nan 0.000 0.435 237 G N 0.239 109.092 108.800 0.088 0.000 2.673 237 G HA2 0.344 4.310 3.960 0.011 0.000 0.292 237 G HA3 0.344 4.310 3.960 0.011 0.000 0.292 237 G C -2.101 172.867 174.900 0.114 0.000 1.450 237 G CA -0.508 44.680 45.100 0.147 0.000 0.837 237 G HN 0.582 nan 8.290 nan 0.000 0.505 238 H N -0.158 118.871 119.070 -0.068 0.000 2.489 238 H HA 0.570 5.133 4.556 0.011 0.000 0.343 238 H C -0.873 174.413 175.328 -0.071 0.000 1.086 238 H CA -0.637 55.325 56.048 -0.143 0.000 1.198 238 H CB 1.036 30.740 29.762 -0.096 0.000 1.490 238 H HN 0.378 nan 8.280 nan 0.000 0.504 239 Y N 5.446 125.570 120.300 -0.292 0.000 2.616 239 Y HA 0.131 4.688 4.550 0.011 0.000 0.350 239 Y C -0.002 175.926 175.900 0.048 0.000 1.119 239 Y CA -0.700 57.318 58.100 -0.136 0.000 1.467 239 Y CB -0.485 37.886 38.460 -0.150 0.000 1.287 239 Y HN 0.395 nan 8.280 nan 0.000 0.504 240 L N 3.767 125.105 121.223 0.191 0.000 2.369 240 L HA 0.108 4.454 4.340 0.011 0.000 0.279 240 L C 0.697 177.663 176.870 0.159 0.000 1.108 240 L CA -0.295 54.578 54.840 0.054 0.000 0.852 240 L CB 0.278 42.042 42.059 -0.492 0.000 1.169 240 L HN 0.527 nan 8.230 nan 0.000 0.452 241 N N 3.054 121.906 118.700 0.254 0.000 2.410 241 N HA 0.036 4.783 4.740 0.011 0.000 0.281 241 N C 0.731 176.401 175.510 0.267 0.000 1.241 241 N CA 0.073 53.271 53.050 0.247 0.000 0.998 241 N CB 1.179 39.796 38.487 0.216 0.000 1.376 241 N HN 0.678 nan 8.380 nan 0.000 0.490 242 A N 2.577 125.521 122.820 0.206 0.000 2.239 242 A HA 0.011 4.338 4.320 0.011 0.000 0.209 242 A C 0.858 178.436 177.584 -0.010 0.000 1.171 242 A CA 0.194 52.284 52.037 0.088 0.000 0.768 242 A CB -0.373 18.634 19.000 0.012 0.000 0.790 242 A HN 0.501 nan 8.150 nan 0.000 0.478 243 T N 1.258 115.873 114.554 0.102 0.000 2.916 243 T HA 0.512 4.869 4.350 0.011 0.000 0.303 243 T C 0.233 174.933 174.700 0.000 0.000 1.025 243 T CA 0.773 62.956 62.100 0.137 0.000 1.142 243 T CB 1.051 70.028 68.868 0.182 0.000 0.947 243 T HN 0.728 nan 8.240 nan 0.000 0.544 244 A N 1.903 124.707 122.820 -0.026 0.000 2.557 244 A HA 0.786 5.113 4.320 0.011 0.000 0.292 244 A C 1.163 178.719 177.584 -0.046 0.000 1.139 244 A CA -0.256 51.737 52.037 -0.073 0.000 0.665 244 A CB 0.470 19.377 19.000 -0.154 0.000 1.285 244 A HN 0.776 nan 8.150 nan 0.000 0.433 245 G N -0.788 107.979 108.800 -0.055 0.000 2.623 245 G HA2 0.377 4.344 3.960 0.011 0.000 0.214 245 G HA3 0.377 4.344 3.960 0.011 0.000 0.214 245 G C 0.567 175.440 174.900 -0.044 0.000 1.138 245 G CA 1.532 46.608 45.100 -0.041 0.000 0.794 245 G HN 1.402 nan 8.290 nan 0.000 0.535 246 T N -3.504 111.013 114.554 -0.062 0.000 2.916 246 T HA 0.317 4.674 4.350 0.011 0.000 0.292 246 T C 1.000 175.653 174.700 -0.078 0.000 1.055 246 T CA -0.503 61.562 62.100 -0.058 0.000 1.009 246 T CB 1.495 70.330 68.868 -0.056 0.000 1.118 246 T HN -0.081 nan 8.240 nan 0.000 0.497 247 C N 0.922 120.180 119.300 -0.069 0.000 2.398 247 C HA -0.090 4.377 4.460 0.011 0.000 0.276 247 C C 2.706 177.632 174.990 -0.108 0.000 1.222 247 C CA 1.218 60.185 59.018 -0.086 0.000 1.746 247 C CB -1.272 26.432 27.740 -0.060 0.000 2.039 247 C HN 1.037 nan 8.230 nan 0.000 0.470 248 E N 0.629 120.776 120.200 -0.089 0.000 2.070 248 E HA -0.184 4.173 4.350 0.011 0.000 0.197 248 E C 2.210 178.725 176.600 -0.142 0.000 1.004 248 E CA 1.203 57.546 56.400 -0.096 0.000 0.805 248 E CB -0.353 29.306 29.700 -0.068 0.000 0.744 248 E HN 0.557 nan 8.360 nan 0.000 0.451 249 E N -0.203 119.902 120.200 -0.157 0.000 2.107 249 E HA -0.102 4.255 4.350 0.011 0.000 0.191 249 E C 1.982 178.389 176.600 -0.322 0.000 0.982 249 E CA 0.492 56.755 56.400 -0.228 0.000 0.809 249 E CB -0.153 29.425 29.700 -0.202 0.000 0.756 249 E HN 0.311 nan 8.360 nan 0.000 0.459 250 M N 0.364 119.805 119.600 -0.264 0.000 2.080 250 M HA -0.202 4.285 4.480 0.011 0.000 0.260 250 M C 1.871 177.970 176.300 -0.336 0.000 1.068 250 M CA 1.391 56.516 55.300 -0.293 0.000 1.109 250 M CB -0.022 32.421 32.600 -0.261 0.000 1.342 250 M HN 0.026 nan 8.290 nan 0.000 0.405 251 I N 0.646 121.034 120.570 -0.303 0.000 2.286 251 I HA -0.281 3.896 4.170 0.011 0.000 0.248 251 I C 2.305 178.193 176.117 -0.382 0.000 1.115 251 I CA 1.445 62.523 61.300 -0.370 0.000 1.392 251 I CB -1.404 36.443 38.000 -0.255 0.000 1.065 251 I HN 0.431 nan 8.210 nan 0.000 0.418 252 K N 0.849 121.061 120.400 -0.313 0.000 2.103 252 K HA -0.174 4.153 4.320 0.011 0.000 0.207 252 K C 2.262 178.599 176.600 -0.438 0.000 1.048 252 K CA 1.289 57.408 56.287 -0.280 0.000 0.930 252 K CB 0.099 32.459 32.500 -0.235 0.000 0.716 252 K HN 0.267 nan 8.250 nan 0.000 0.444 253 R N -0.263 119.801 120.500 -0.727 0.000 2.062 253 R HA 0.001 4.348 4.340 0.011 0.000 0.226 253 R C 2.471 178.657 176.300 -0.191 0.000 1.125 253 R CA 0.921 56.423 56.100 -0.996 0.000 0.966 253 R CB -0.410 29.273 30.300 -1.029 0.000 0.861 253 R HN 0.180 nan 8.270 nan 0.000 0.433 254 A N 1.346 124.037 122.820 -0.214 0.000 1.903 254 A HA -0.176 4.151 4.320 0.011 0.000 0.219 254 A C 2.424 179.935 177.584 -0.123 0.000 1.191 254 A CA 1.863 53.798 52.037 -0.171 0.000 0.638 254 A CB -0.861 17.853 19.000 -0.476 0.000 0.823 254 A HN 0.118 nan 8.150 nan 0.000 0.451 255 V N -1.507 118.250 119.914 -0.260 0.000 2.380 255 V HA -0.267 3.860 4.120 0.011 0.000 0.251 255 V C 2.281 178.516 176.094 0.234 0.000 1.063 255 V CA 2.294 64.603 62.300 0.015 0.000 1.055 255 V CB -0.865 30.968 31.823 0.016 0.000 0.657 255 V HN 0.639 nan 8.190 nan 0.000 0.455 256 F N 1.038 121.083 119.950 0.157 0.000 2.456 256 F HA 0.104 4.636 4.527 0.008 0.000 0.298 256 F C 2.163 178.180 175.800 0.363 0.000 1.104 256 F CA 0.606 58.780 58.000 0.291 0.000 1.435 256 F CB -0.476 38.787 39.000 0.437 0.000 1.078 256 F HN 0.071 nan 8.300 nan 0.000 0.546 257 A N 0.505 123.466 122.820 0.236 0.000 1.933 257 A HA -0.169 4.158 4.320 0.011 0.000 0.218 257 A C 2.443 180.051 177.584 0.040 0.000 1.175 257 A CA 1.295 53.389 52.037 0.095 0.000 0.628 257 A CB -0.664 18.427 19.000 0.151 0.000 0.814 257 A HN 0.275 nan 8.150 nan 0.000 0.444 258 R N -0.122 120.452 120.500 0.123 0.000 2.092 258 R HA -0.103 4.244 4.340 0.011 0.000 0.231 258 R C 1.996 178.336 176.300 0.066 0.000 1.119 258 R CA 1.658 57.839 56.100 0.135 0.000 0.970 258 R CB -0.433 30.021 30.300 0.256 0.000 0.864 258 R HN 0.764 nan 8.270 nan 0.000 0.440 259 E N 0.193 120.411 120.200 0.031 0.000 2.150 259 E HA -0.127 4.230 4.350 0.011 0.000 0.193 259 E C 1.834 178.386 176.600 -0.081 0.000 0.985 259 E CA 0.730 57.130 56.400 0.000 0.000 0.814 259 E CB 0.067 29.799 29.700 0.053 0.000 0.752 259 E HN 0.304 nan 8.360 nan 0.000 0.466 260 L N -0.993 120.130 121.223 -0.166 0.000 2.418 260 L HA 0.131 4.478 4.340 0.011 0.000 0.218 260 L C 1.525 178.442 176.870 0.079 0.000 1.125 260 L CA 0.502 55.300 54.840 -0.069 0.000 0.835 260 L CB 0.132 42.110 42.059 -0.135 0.000 0.953 260 L HN 0.326 nan 8.230 nan 0.000 0.454 261 G N 0.705 109.545 108.800 0.067 0.000 2.143 261 G HA2 -0.249 3.717 3.960 0.011 0.000 0.248 261 G HA3 -0.249 3.717 3.960 0.011 0.000 0.248 261 G C 0.320 175.328 174.900 0.180 0.000 0.991 261 G CA 0.180 45.344 45.100 0.107 0.000 0.689 261 G HN 0.206 nan 8.290 nan 0.000 0.522 262 V N -1.701 118.287 119.914 0.123 0.000 2.686 262 V HA 0.583 4.710 4.120 0.011 0.000 0.295 262 V C 0.063 176.186 176.094 0.049 0.000 1.055 262 V CA -1.013 61.324 62.300 0.062 0.000 1.050 262 V CB 1.209 33.000 31.823 -0.054 0.000 0.984 262 V HN 0.115 nan 8.190 nan 0.000 0.482 263 P HA 0.156 nan 4.420 nan 0.000 0.229 263 P C 0.135 177.441 177.300 0.010 0.000 1.160 263 P CA 0.902 64.023 63.100 0.036 0.000 0.777 263 P CB 0.596 32.337 31.700 0.068 0.000 0.814 264 I N -0.631 119.950 120.570 0.019 0.000 2.841 264 I HA 0.311 4.488 4.170 0.011 0.000 0.298 264 I C -1.270 174.863 176.117 0.027 0.000 1.304 264 I CA -1.218 60.077 61.300 -0.009 0.000 1.019 264 I CB 2.506 40.477 38.000 -0.047 0.000 1.282 264 I HN -0.348 nan 8.210 nan 0.000 0.432 265 V N 4.206 124.136 119.914 0.026 0.000 3.164 265 V HA 0.697 4.824 4.120 0.011 0.000 0.313 265 V C -0.568 175.567 176.094 0.068 0.000 1.188 265 V CA -0.868 61.469 62.300 0.062 0.000 1.058 265 V CB 1.902 33.773 31.823 0.080 0.000 1.110 265 V HN 0.856 nan 8.190 nan 0.000 0.453 266 M N 0.832 120.501 119.600 0.115 0.000 2.484 266 M HA 0.585 5.071 4.480 0.011 0.000 0.289 266 M C -1.855 174.548 176.300 0.172 0.000 1.206 266 M CA -0.375 55.003 55.300 0.130 0.000 0.892 266 M CB 2.307 35.034 32.600 0.210 0.000 1.712 266 M HN 1.087 nan 8.290 nan 0.000 0.462 267 H N 2.031 121.103 119.070 0.003 0.000 2.954 267 H HA 0.300 4.864 4.556 0.014 0.000 0.361 267 H C -1.674 173.665 175.328 0.018 0.000 1.122 267 H CA -0.802 55.247 56.048 0.002 0.000 1.217 267 H CB 1.765 31.519 29.762 -0.013 0.000 1.776 267 H HN 0.673 nan 8.280 nan 0.000 0.533 268 D N 5.334 125.568 120.400 -0.277 0.000 2.336 268 D HA -0.031 4.616 4.640 0.011 0.000 0.249 268 D C 0.793 176.805 176.300 -0.480 0.000 1.213 268 D CA -0.135 53.718 54.000 -0.245 0.000 0.870 268 D CB 0.520 41.177 40.800 -0.238 0.000 1.076 268 D HN 0.552 nan 8.370 nan 0.000 0.483 269 Y N 0.931 120.933 120.300 -0.497 0.000 2.546 269 Y HA 0.163 4.719 4.550 0.011 0.000 0.287 269 Y C 1.170 176.748 175.900 -0.537 0.000 1.158 269 Y CA 0.132 57.897 58.100 -0.558 0.000 1.307 269 Y CB -0.404 37.812 38.460 -0.406 0.000 1.036 269 Y HN 0.265 nan 8.280 nan 0.000 0.532 270 L N 0.011 120.817 121.223 -0.696 0.000 2.269 270 L HA -0.015 4.332 4.340 0.011 0.000 0.200 270 L C 2.519 179.173 176.870 -0.361 0.000 1.069 270 L CA 1.185 55.644 54.840 -0.635 0.000 0.804 270 L CB -0.567 41.157 42.059 -0.558 0.000 0.987 270 L HN 0.287 nan 8.230 nan 0.000 0.468 271 T N -2.276 112.116 114.554 -0.269 0.000 2.708 271 T HA -0.103 4.254 4.350 0.011 0.000 0.266 271 T C 1.931 176.537 174.700 -0.156 0.000 1.037 271 T CA 1.118 63.110 62.100 -0.180 0.000 1.146 271 T CB -1.019 67.763 68.868 -0.144 0.000 0.865 271 T HN 0.340 nan 8.240 nan 0.000 0.435 272 G N 1.709 110.399 108.800 -0.183 0.000 2.421 272 G HA2 0.364 4.331 3.960 0.011 0.000 0.216 272 G HA3 0.364 4.331 3.960 0.011 0.000 0.216 272 G C 0.816 175.694 174.900 -0.037 0.000 1.171 272 G CA 0.477 45.553 45.100 -0.040 0.000 0.775 272 G HN 1.290 nan 8.290 nan 0.000 0.543 273 G N -2.522 106.190 108.800 -0.147 0.000 2.428 273 G HA2 0.095 4.062 3.960 0.011 0.000 0.681 273 G HA3 0.095 4.062 3.960 0.011 0.000 0.681 273 G C -0.012 174.778 174.900 -0.184 0.000 1.340 273 G CA -0.161 44.847 45.100 -0.152 0.000 0.915 273 G HN 0.025 nan 8.290 nan 0.000 0.645 274 F N 0.632 120.588 119.950 0.009 0.000 2.128 274 F HA 0.054 4.588 4.527 0.010 0.000 0.295 274 F C 3.164 178.966 175.800 0.004 0.000 1.100 274 F CA 2.301 60.301 58.000 -0.000 0.000 1.260 274 F CB -0.699 38.251 39.000 -0.083 0.000 1.009 274 F HN 0.552 nan 8.300 nan 0.000 0.476 275 T N 0.103 114.756 114.554 0.166 0.000 2.635 275 T HA -0.283 4.074 4.350 0.011 0.000 0.267 275 T C 2.266 176.986 174.700 0.032 0.000 1.040 275 T CA 1.694 63.843 62.100 0.081 0.000 1.156 275 T CB -0.833 68.069 68.868 0.055 0.000 0.863 275 T HN 0.278 nan 8.240 nan 0.000 0.430 276 A N 1.656 124.496 122.820 0.033 0.000 1.902 276 A HA -0.144 4.183 4.320 0.011 0.000 0.217 276 A C 2.211 179.779 177.584 -0.026 0.000 1.181 276 A CA 1.972 54.004 52.037 -0.008 0.000 0.623 276 A CB -0.877 18.135 19.000 0.020 0.000 0.818 276 A HN 0.484 nan 8.150 nan 0.000 0.443 277 N N -0.256 118.510 118.700 0.110 0.000 2.043 277 N HA -0.133 4.613 4.740 0.011 0.000 0.193 277 N C 1.726 177.258 175.510 0.037 0.000 1.037 277 N CA 2.420 55.571 53.050 0.169 0.000 0.851 277 N CB -0.567 38.056 38.487 0.226 0.000 1.027 277 N HN 0.407 nan 8.380 nan 0.000 0.422 278 T N -0.676 113.888 114.554 0.017 0.000 2.684 278 T HA -0.114 4.243 4.350 0.011 0.000 0.267 278 T C 2.036 176.521 174.700 -0.357 0.000 1.036 278 T CA 1.654 63.668 62.100 -0.143 0.000 1.148 278 T CB -0.564 68.243 68.868 -0.103 0.000 0.863 278 T HN 0.193 nan 8.240 nan 0.000 0.436 279 S N 1.175 116.733 115.700 -0.238 0.000 2.368 279 S HA -0.035 4.441 4.470 0.011 0.000 0.225 279 S C 1.898 176.445 174.600 -0.087 0.000 1.030 279 S CA 0.647 58.740 58.200 -0.179 0.000 0.999 279 S CB -0.468 62.669 63.200 -0.104 0.000 0.844 279 S HN 0.220 nan 8.310 nan 0.000 0.459 280 L N 1.721 122.882 121.223 -0.104 0.000 2.141 280 L HA 0.113 4.460 4.340 0.011 0.000 0.209 280 L C 2.256 179.160 176.870 0.057 0.000 1.094 280 L CA 1.521 56.329 54.840 -0.053 0.000 0.763 280 L CB -1.069 40.872 42.059 -0.196 0.000 0.908 280 L HN 0.254 nan 8.230 nan 0.000 0.437 281 A N -1.855 120.977 122.820 0.019 0.000 2.014 281 A HA -0.169 4.158 4.320 0.011 0.000 0.218 281 A C 2.041 179.719 177.584 0.156 0.000 1.163 281 A CA 1.440 53.521 52.037 0.072 0.000 0.652 281 A CB -0.839 18.195 19.000 0.057 0.000 0.808 281 A HN 0.699 nan 8.150 nan 0.000 0.449 282 H N -3.724 115.371 119.070 0.042 0.000 2.497 282 H HA -0.010 4.552 4.556 0.009 0.000 0.282 282 H C 1.889 177.225 175.328 0.013 0.000 1.003 282 H CA 1.001 57.056 56.048 0.013 0.000 1.307 282 H CB -0.010 29.758 29.762 0.010 0.000 1.437 282 H HN 0.654 nan 8.280 nan 0.000 0.544 283 Y N 1.178 121.533 120.300 0.092 0.000 2.145 283 Y HA -0.268 4.285 4.550 0.005 0.000 0.286 283 Y C 2.255 178.190 175.900 0.058 0.000 1.145 283 Y CA 1.411 59.543 58.100 0.053 0.000 1.148 283 Y CB -0.524 37.943 38.460 0.013 0.000 0.981 283 Y HN 0.175 nan 8.280 nan 0.000 0.507 284 C N 0.462 119.858 119.300 0.161 0.000 2.450 284 C HA -0.038 4.429 4.460 0.011 0.000 0.279 284 C C 2.707 177.732 174.990 0.058 0.000 1.335 284 C CA 1.009 60.105 59.018 0.129 0.000 1.749 284 C CB -1.360 26.489 27.740 0.181 0.000 1.963 284 C HN 0.551 nan 8.230 nan 0.000 0.501 285 R N 1.284 121.789 120.500 0.007 0.000 2.081 285 R HA -0.132 4.215 4.340 0.011 0.000 0.235 285 R C 1.320 177.572 176.300 -0.079 0.000 1.131 285 R CA 1.680 57.732 56.100 -0.080 0.000 0.960 285 R CB -0.291 29.935 30.300 -0.122 0.000 0.856 285 R HN 0.439 nan 8.270 nan 0.000 0.436 286 D N -0.281 120.048 120.400 -0.118 0.000 2.347 286 D HA -0.047 4.600 4.640 0.011 0.000 0.215 286 D C 0.606 176.803 176.300 -0.172 0.000 0.976 286 D CA 0.705 54.619 54.000 -0.143 0.000 0.884 286 D CB 0.106 40.809 40.800 -0.162 0.000 0.915 286 D HN 0.293 nan 8.370 nan 0.000 0.526 287 N N -0.817 117.761 118.700 -0.204 0.000 2.166 287 N HA 0.092 4.838 4.740 0.011 0.000 0.213 287 N C 0.939 176.431 175.510 -0.030 0.000 1.222 287 N CA 0.508 53.450 53.050 -0.180 0.000 0.900 287 N CB 1.951 40.215 38.487 -0.373 0.000 1.055 287 N HN 0.091 nan 8.380 nan 0.000 0.515 288 G N 1.636 110.471 108.800 0.058 0.000 2.149 288 G HA2 -0.235 3.732 3.960 0.011 0.000 0.235 288 G HA3 -0.235 3.732 3.960 0.011 0.000 0.235 288 G C -0.312 174.594 174.900 0.010 0.000 1.018 288 G CA 0.023 45.194 45.100 0.118 0.000 0.728 288 G HN 0.172 nan 8.290 nan 0.000 0.508 289 L N -0.490 120.773 121.223 0.065 0.000 2.331 289 L HA 0.760 5.107 4.340 0.011 0.000 0.275 289 L C 0.884 177.736 176.870 -0.030 0.000 1.022 289 L CA -1.183 53.665 54.840 0.014 0.000 0.812 289 L CB 1.488 43.612 42.059 0.109 0.000 1.257 289 L HN 0.078 nan 8.230 nan 0.000 0.435 290 L N 2.221 123.374 121.223 -0.117 0.000 2.387 290 L HA 0.519 4.866 4.340 0.011 0.000 0.266 290 L C -0.782 176.024 176.870 -0.106 0.000 1.059 290 L CA -0.631 54.125 54.840 -0.140 0.000 0.801 290 L CB 1.389 43.301 42.059 -0.245 0.000 1.223 290 L HN 0.343 nan 8.230 nan 0.000 0.456 291 L N 0.910 122.049 121.223 -0.141 0.000 2.372 291 L HA 0.368 4.715 4.340 0.011 0.000 0.274 291 L C -0.839 175.901 176.870 -0.217 0.000 0.988 291 L CA -0.282 54.492 54.840 -0.111 0.000 0.833 291 L CB 1.132 43.175 42.059 -0.027 0.000 1.236 291 L HN 0.444 nan 8.230 nan 0.000 0.410 292 H N 5.713 124.563 119.070 -0.368 0.000 2.705 292 H HA 0.486 5.049 4.556 0.011 0.000 0.291 292 H C -0.772 174.444 175.328 -0.185 0.000 1.085 292 H CA -0.515 55.267 56.048 -0.444 0.000 1.357 292 H CB 0.408 29.665 29.762 -0.841 0.000 1.419 292 H HN 0.415 nan 8.280 nan 0.000 0.462 293 I N 5.547 125.868 120.570 -0.415 0.000 2.342 293 I HA 0.097 4.274 4.170 0.011 0.000 0.291 293 I C 0.466 176.398 176.117 -0.308 0.000 1.010 293 I CA -0.336 60.776 61.300 -0.312 0.000 1.308 293 I CB 0.619 38.427 38.000 -0.320 0.000 1.400 293 I HN 0.692 nan 8.210 nan 0.000 0.488 294 H N 7.532 126.457 119.070 -0.242 0.000 2.473 294 H HA 0.330 4.893 4.556 0.011 0.000 0.327 294 H C 0.126 175.459 175.328 0.008 0.000 1.105 294 H CA -0.625 55.318 56.048 -0.174 0.000 1.280 294 H CB 1.141 30.780 29.762 -0.206 0.000 1.450 294 H HN 0.530 nan 8.280 nan 0.000 0.492 295 R N 3.158 123.807 120.500 0.247 0.000 3.179 295 R HA 0.529 4.876 4.340 0.011 0.000 0.317 295 R C 0.039 176.493 176.300 0.258 0.000 1.331 295 R CA -0.590 55.715 56.100 0.342 0.000 1.184 295 R CB -0.042 30.444 30.300 0.310 0.000 1.408 295 R HN 0.343 nan 8.270 nan 0.000 0.598 296 A N 1.055 124.045 122.820 0.284 0.000 2.466 296 A HA 0.236 4.563 4.320 0.011 0.000 0.238 296 A C 0.965 178.578 177.584 0.049 0.000 1.074 296 A CA 0.228 52.339 52.037 0.124 0.000 0.774 296 A CB 0.083 19.012 19.000 -0.119 0.000 1.015 296 A HN 0.845 nan 8.150 nan 0.000 0.498 297 M N -0.616 119.018 119.600 0.057 0.000 2.979 297 M HA -0.302 4.184 4.480 0.011 0.000 0.202 297 M C 1.038 177.333 176.300 -0.009 0.000 0.602 297 M CA 1.907 57.200 55.300 -0.011 0.000 0.774 297 M CB -1.918 30.639 32.600 -0.072 0.000 2.769 297 M HN 1.229 nan 8.290 nan 0.000 0.294 298 H N -1.253 117.806 119.070 -0.019 0.000 2.456 298 H HA 0.292 4.855 4.556 0.011 0.000 0.296 298 H C 1.660 177.004 175.328 0.026 0.000 1.079 298 H CA 1.574 57.632 56.048 0.017 0.000 1.322 298 H CB -0.263 29.578 29.762 0.132 0.000 1.388 298 H HN 0.490 nan 8.280 nan 0.000 0.538 299 A N 1.080 123.407 122.820 -0.823 0.000 2.206 299 A HA 0.066 4.393 4.320 0.011 0.000 0.211 299 A C 2.339 179.796 177.584 -0.212 0.000 1.158 299 A CA 0.756 52.459 52.037 -0.556 0.000 0.761 299 A CB -0.514 18.233 19.000 -0.420 0.000 0.801 299 A HN 0.345 nan 8.150 nan 0.000 0.473 300 V N 1.155 120.975 119.914 -0.157 0.000 2.270 300 V HA -0.231 3.896 4.120 0.011 0.000 0.245 300 V C 2.445 178.500 176.094 -0.064 0.000 1.043 300 V CA 2.035 64.287 62.300 -0.080 0.000 1.014 300 V CB -0.654 31.130 31.823 -0.065 0.000 0.645 300 V HN 0.707 nan 8.190 nan 0.000 0.447 301 I N 1.155 121.680 120.570 -0.075 0.000 2.480 301 I HA -0.028 4.149 4.170 0.011 0.000 0.251 301 I C 1.801 177.900 176.117 -0.029 0.000 1.124 301 I CA 1.649 62.909 61.300 -0.067 0.000 1.444 301 I CB -1.176 36.774 38.000 -0.084 0.000 1.098 301 I HN 0.520 nan 8.210 nan 0.000 0.428 302 D N 0.596 120.986 120.400 -0.017 0.000 2.395 302 D HA -0.015 4.632 4.640 0.011 0.000 0.213 302 D C 1.971 178.322 176.300 0.085 0.000 1.110 302 D CA -0.060 53.976 54.000 0.059 0.000 0.835 302 D CB -0.063 40.814 40.800 0.129 0.000 0.965 302 D HN 0.224 nan 8.370 nan 0.000 0.505 303 R N -0.412 120.103 120.500 0.025 0.000 2.080 303 R HA 0.063 4.410 4.340 0.011 0.000 0.222 303 R C 0.265 176.612 176.300 0.080 0.000 1.107 303 R CA 0.525 56.651 56.100 0.043 0.000 0.980 303 R CB 0.235 30.530 30.300 -0.008 0.000 0.879 303 R HN 0.114 nan 8.270 nan 0.000 0.439 304 Q N 0.969 120.818 119.800 0.080 0.000 2.293 304 Q HA 0.056 4.403 4.340 0.011 0.000 0.251 304 Q C 0.563 176.632 176.000 0.115 0.000 0.930 304 Q CA 0.057 55.915 55.803 0.093 0.000 0.893 304 Q CB 1.471 30.270 28.738 0.101 0.000 1.215 304 Q HN 0.024 nan 8.270 nan 0.000 0.425 305 K N 1.595 122.052 120.400 0.095 0.000 2.217 305 K HA -0.075 4.252 4.320 0.011 0.000 0.202 305 K C 1.055 177.706 176.600 0.084 0.000 1.051 305 K CA 0.897 57.234 56.287 0.082 0.000 0.952 305 K CB 0.225 32.760 32.500 0.057 0.000 0.736 305 K HN 0.600 nan 8.250 nan 0.000 0.453 306 N N -0.329 118.432 118.700 0.103 0.000 2.250 306 N HA -0.048 4.699 4.740 0.011 0.000 0.190 306 N C -0.353 175.290 175.510 0.221 0.000 1.116 306 N CA 0.070 53.189 53.050 0.116 0.000 0.881 306 N CB 0.192 38.725 38.487 0.076 0.000 1.006 306 N HN 0.114 nan 8.380 nan 0.000 0.491 307 H N -0.994 118.141 119.070 0.109 0.000 3.026 307 H HA 0.605 5.168 4.556 0.012 0.000 0.352 307 H C 0.019 175.455 175.328 0.180 0.000 1.090 307 H CA 0.506 56.658 56.048 0.174 0.000 1.268 307 H CB 1.501 31.353 29.762 0.150 0.000 1.816 307 H HN 0.347 nan 8.280 nan 0.000 0.518 308 G N 2.223 111.065 108.800 0.069 0.000 2.260 308 G HA2 0.111 4.078 3.960 0.011 0.000 0.250 308 G HA3 0.111 4.078 3.960 0.011 0.000 0.250 308 G C -1.746 173.202 174.900 0.080 0.000 1.340 308 G CA -0.316 44.765 45.100 -0.031 0.000 1.056 308 G HN 0.574 nan 8.290 nan 0.000 0.471 309 I N 0.668 121.224 120.570 -0.024 0.000 2.582 309 I HA 0.388 4.565 4.170 0.011 0.000 0.292 309 I C 0.155 176.303 176.117 0.051 0.000 1.066 309 I CA -0.809 60.482 61.300 -0.015 0.000 1.053 309 I CB 2.150 40.048 38.000 -0.171 0.000 1.241 309 I HN 0.701 nan 8.210 nan 0.000 0.421 310 H N 5.248 124.316 119.070 -0.003 0.000 2.767 310 H HA 0.067 4.630 4.556 0.012 0.000 0.316 310 H C 0.786 176.149 175.328 0.059 0.000 1.059 310 H CA 0.007 56.086 56.048 0.051 0.000 1.461 310 H CB 0.790 30.575 29.762 0.038 0.000 1.475 310 H HN 0.735 nan 8.280 nan 0.000 0.531 311 F N 5.958 125.510 119.950 -0.663 0.000 2.204 311 F HA -0.349 4.185 4.527 0.011 0.000 0.301 311 F C 2.479 177.893 175.800 -0.642 0.000 1.058 311 F CA 2.222 59.877 58.000 -0.576 0.000 1.313 311 F CB -0.030 38.587 39.000 -0.639 0.000 1.051 311 F HN 0.695 nan 8.300 nan 0.000 0.505 312 R N -0.750 119.334 120.500 -0.693 0.000 2.092 312 R HA -0.086 4.261 4.340 0.011 0.000 0.231 312 R C 1.884 178.078 176.300 -0.177 0.000 1.119 312 R CA 1.794 57.753 56.100 -0.235 0.000 0.970 312 R CB -1.330 29.132 30.300 0.269 0.000 0.864 312 R HN 0.280 nan 8.270 nan 0.000 0.440 313 V N 1.688 121.530 119.914 -0.121 0.000 2.270 313 V HA -0.187 3.940 4.120 0.011 0.000 0.245 313 V C 2.206 178.287 176.094 -0.022 0.000 1.043 313 V CA 1.322 63.599 62.300 -0.037 0.000 1.014 313 V CB -0.474 31.320 31.823 -0.048 0.000 0.645 313 V HN 0.188 nan 8.190 nan 0.000 0.447 314 L N 0.274 121.427 121.223 -0.117 0.000 2.450 314 L HA -0.092 4.255 4.340 0.011 0.000 0.225 314 L C 2.089 178.828 176.870 -0.217 0.000 1.145 314 L CA 1.931 56.750 54.840 -0.034 0.000 0.801 314 L CB -1.418 40.568 42.059 -0.122 0.000 0.924 314 L HN 0.382 nan 8.230 nan 0.000 0.447 315 A N -2.347 120.196 122.820 -0.462 0.000 2.288 315 A HA 0.071 4.398 4.320 0.011 0.000 0.216 315 A C 2.149 179.664 177.584 -0.115 0.000 1.199 315 A CA -0.079 51.735 52.037 -0.372 0.000 0.891 315 A CB 0.020 18.741 19.000 -0.465 0.000 0.923 315 A HN 0.228 nan 8.150 nan 0.000 0.500 316 K N 0.099 120.493 120.400 -0.011 0.000 2.167 316 K HA 0.091 4.418 4.320 0.011 0.000 0.203 316 K C 2.171 178.787 176.600 0.027 0.000 1.052 316 K CA 0.885 57.266 56.287 0.156 0.000 0.956 316 K CB -0.078 32.512 32.500 0.151 0.000 0.735 316 K HN 0.404 nan 8.250 nan 0.000 0.451 317 A N 1.908 124.701 122.820 -0.045 0.000 1.855 317 A HA -0.124 4.203 4.320 0.011 0.000 0.215 317 A C 2.032 179.540 177.584 -0.125 0.000 1.191 317 A CA 0.880 52.768 52.037 -0.248 0.000 0.613 317 A CB -0.548 18.277 19.000 -0.291 0.000 0.829 317 A HN 0.186 nan 8.150 nan 0.000 0.442 318 L N -0.126 121.117 121.223 0.033 0.000 2.046 318 L HA -0.127 4.220 4.340 0.011 0.000 0.208 318 L C 2.429 179.204 176.870 -0.158 0.000 1.077 318 L CA 2.177 56.959 54.840 -0.096 0.000 0.747 318 L CB -0.945 40.839 42.059 -0.458 0.000 0.896 318 L HN 0.503 nan 8.230 nan 0.000 0.432 319 R N -0.653 119.735 120.500 -0.186 0.000 2.127 319 R HA -0.195 4.151 4.340 0.011 0.000 0.238 319 R C 2.177 178.329 176.300 -0.247 0.000 1.134 319 R CA 1.700 57.630 56.100 -0.283 0.000 0.975 319 R CB -0.049 29.915 30.300 -0.560 0.000 0.865 319 R HN 0.426 nan 8.270 nan 0.000 0.447 320 M N -1.386 118.085 119.600 -0.215 0.000 2.287 320 M HA -0.063 4.424 4.480 0.011 0.000 0.266 320 M C 2.399 178.649 176.300 -0.084 0.000 1.079 320 M CA 1.112 56.234 55.300 -0.296 0.000 1.146 320 M CB 0.048 32.198 32.600 -0.750 0.000 1.374 320 M HN 0.087 nan 8.290 nan 0.000 0.435 321 S N -0.171 115.504 115.700 -0.041 0.000 2.345 321 S HA 0.151 4.628 4.470 0.011 0.000 0.219 321 S C 0.828 175.477 174.600 0.083 0.000 1.031 321 S CA 1.261 59.522 58.200 0.102 0.000 0.984 321 S CB -0.152 63.175 63.200 0.212 0.000 0.874 321 S HN 0.600 nan 8.310 nan 0.000 0.451 322 G N -1.431 107.375 108.800 0.009 0.000 2.957 322 G HA2 0.436 4.403 3.960 0.011 0.000 0.636 322 G HA3 0.436 4.403 3.960 0.011 0.000 0.636 322 G C -0.350 174.521 174.900 -0.049 0.000 1.401 322 G CA -0.430 44.662 45.100 -0.013 0.000 0.941 322 G HN 1.069 nan 8.290 nan 0.000 0.610 323 G N 0.277 109.027 108.800 -0.084 0.000 2.616 323 G HA2 0.606 4.573 3.960 0.011 0.000 0.294 323 G HA3 0.606 4.573 3.960 0.011 0.000 0.294 323 G C -0.341 174.506 174.900 -0.089 0.000 1.489 323 G CA 0.203 45.239 45.100 -0.106 0.000 0.836 323 G HN 0.371 nan 8.290 nan 0.000 0.527 324 D N -0.705 119.643 120.400 -0.087 0.000 2.379 324 D HA 0.137 4.784 4.640 0.011 0.000 0.218 324 D C 0.342 176.675 176.300 0.055 0.000 1.006 324 D CA 0.887 54.858 54.000 -0.047 0.000 0.893 324 D CB 0.336 41.081 40.800 -0.093 0.000 1.019 324 D HN 0.549 nan 8.370 nan 0.000 0.503 325 H N -0.671 118.334 119.070 -0.107 0.000 2.622 325 H HA 0.544 5.107 4.556 0.013 0.000 0.363 325 H C -0.943 174.272 175.328 -0.188 0.000 1.151 325 H CA -1.043 54.937 56.048 -0.114 0.000 1.184 325 H CB 2.803 32.551 29.762 -0.023 0.000 1.643 325 H HN -0.109 nan 8.280 nan 0.000 0.531 326 I N 1.250 121.779 120.570 -0.069 0.000 2.656 326 I HA 0.144 4.320 4.170 0.011 0.000 0.292 326 I C -0.864 175.190 176.117 -0.105 0.000 1.144 326 I CA -0.394 60.840 61.300 -0.110 0.000 1.038 326 I CB 1.541 39.498 38.000 -0.073 0.000 1.244 326 I HN 0.673 nan 8.210 nan 0.000 0.420 327 H N 5.255 124.213 119.070 -0.187 0.000 2.848 327 H HA 0.259 4.821 4.556 0.011 0.000 0.317 327 H C 0.123 175.341 175.328 -0.183 0.000 1.046 327 H CA 0.378 56.292 56.048 -0.224 0.000 1.470 327 H CB 1.065 30.605 29.762 -0.371 0.000 1.483 327 H HN 0.646 nan 8.280 nan 0.000 0.548 328 S N 2.373 118.018 115.700 -0.092 0.000 2.559 328 S HA 0.227 4.704 4.470 0.011 0.000 0.226 328 S C 1.046 175.614 174.600 -0.053 0.000 1.000 328 S CA 0.143 58.322 58.200 -0.035 0.000 0.948 328 S CB 0.932 64.264 63.200 0.221 0.000 0.870 328 S HN 1.085 nan 8.310 nan 0.000 0.497 329 G N 1.151 109.899 108.800 -0.087 0.000 2.627 329 G HA2 -0.141 3.825 3.960 0.011 0.000 0.214 329 G HA3 -0.141 3.825 3.960 0.011 0.000 0.214 329 G C -0.301 174.606 174.900 0.011 0.000 1.331 329 G CA -0.269 44.807 45.100 -0.039 0.000 0.891 329 G HN 0.336 nan 8.290 nan 0.000 0.539 330 T N -1.589 112.988 114.554 0.038 0.000 2.949 330 T HA 0.721 5.078 4.350 0.011 0.000 0.287 330 T C 1.462 176.203 174.700 0.069 0.000 1.034 330 T CA 0.855 62.989 62.100 0.056 0.000 1.018 330 T CB 1.561 70.439 68.868 0.017 0.000 1.135 330 T HN 1.814 nan 8.240 nan 0.000 0.532 331 V N 0.156 120.101 119.914 0.051 0.000 3.103 331 V HA 0.481 4.608 4.120 0.011 0.000 0.229 331 V C 1.066 177.109 176.094 -0.084 0.000 1.304 331 V CA -0.022 62.272 62.300 -0.010 0.000 1.298 331 V CB -0.214 31.586 31.823 -0.038 0.000 1.093 331 V HN 0.515 nan 8.190 nan 0.000 0.489 332 V N 2.757 122.588 119.914 -0.139 0.000 2.341 332 V HA 0.688 4.815 4.120 0.011 0.000 0.248 332 V C 1.012 176.931 176.094 -0.291 0.000 1.107 332 V CA 1.474 63.620 62.300 -0.257 0.000 1.069 332 V CB -0.346 31.273 31.823 -0.340 0.000 1.177 332 V HN 0.834 nan 8.190 nan 0.000 0.492 333 G N 6.025 114.720 108.800 -0.175 0.000 4.338 333 G HA2 -0.019 3.948 3.960 0.011 0.000 0.195 333 G HA3 -0.019 3.948 3.960 0.011 0.000 0.195 333 G C 0.116 174.978 174.900 -0.063 0.000 1.164 333 G CA -0.593 44.443 45.100 -0.107 0.000 0.872 333 G HN 0.481 nan 8.290 nan 0.000 0.301 334 K N 2.297 122.669 120.400 -0.046 0.000 2.300 334 K HA 0.573 4.900 4.320 0.011 0.000 0.264 334 K C -0.076 176.501 176.600 -0.038 0.000 1.083 334 K CA -0.235 56.039 56.287 -0.022 0.000 0.958 334 K CB 1.496 34.001 32.500 0.008 0.000 1.318 334 K HN 0.263 nan 8.250 nan 0.000 0.448 335 L N 0.674 121.872 121.223 -0.043 0.000 2.642 335 L HA 0.244 4.590 4.340 0.011 0.000 0.229 335 L C 1.013 177.853 176.870 -0.050 0.000 1.179 335 L CA -1.022 53.784 54.840 -0.056 0.000 0.834 335 L CB 0.200 42.223 42.059 -0.060 0.000 1.515 335 L HN 0.436 nan 8.230 nan 0.000 0.512 336 E N 0.681 120.847 120.200 -0.058 0.000 2.652 336 E HA 0.019 4.375 4.350 0.011 0.000 0.255 336 E C 0.649 177.224 176.600 -0.041 0.000 0.952 336 E CA 1.270 57.637 56.400 -0.055 0.000 0.947 336 E CB 0.436 30.104 29.700 -0.054 0.000 0.912 336 E HN 0.787 nan 8.360 nan 0.000 0.489 337 G N 4.637 113.411 108.800 -0.043 0.000 2.659 337 G HA2 -0.270 3.697 3.960 0.011 0.000 0.202 337 G HA3 -0.270 3.697 3.960 0.011 0.000 0.202 337 G C 1.004 175.888 174.900 -0.027 0.000 1.186 337 G CA 0.223 45.304 45.100 -0.032 0.000 0.783 337 G HN 0.470 nan 8.290 nan 0.000 0.521 338 E N 0.381 120.568 120.200 -0.021 0.000 2.318 338 E HA 0.310 4.667 4.350 0.011 0.000 0.193 338 E C 2.218 178.796 176.600 -0.035 0.000 0.998 338 E CA 0.609 57.006 56.400 -0.004 0.000 0.859 338 E CB -0.040 29.670 29.700 0.017 0.000 0.812 338 E HN 0.364 nan 8.360 nan 0.000 0.492 339 R N 0.995 121.454 120.500 -0.068 0.000 2.127 339 R HA -0.136 4.211 4.340 0.011 0.000 0.238 339 R C 1.036 177.250 176.300 -0.144 0.000 1.134 339 R CA 1.486 57.513 56.100 -0.122 0.000 0.975 339 R CB -0.256 29.970 30.300 -0.124 0.000 0.865 339 R HN 0.139 nan 8.270 nan 0.000 0.447 340 D N -0.681 119.660 120.400 -0.099 0.000 2.144 340 D HA -0.127 4.519 4.640 0.011 0.000 0.199 340 D C 1.425 177.673 176.300 -0.087 0.000 0.984 340 D CA 1.164 55.112 54.000 -0.088 0.000 0.834 340 D CB -0.029 40.739 40.800 -0.054 0.000 0.955 340 D HN 0.181 nan 8.370 nan 0.000 0.465 341 I N 0.242 120.777 120.570 -0.059 0.000 2.406 341 I HA -0.140 4.037 4.170 0.011 0.000 0.249 341 I C 2.258 178.203 176.117 -0.287 0.000 1.122 341 I CA 0.952 62.244 61.300 -0.013 0.000 1.431 341 I CB -0.618 37.469 38.000 0.145 0.000 1.087 341 I HN -0.085 nan 8.210 nan 0.000 0.424 342 T N 1.070 115.347 114.554 -0.462 0.000 2.635 342 T HA -0.181 4.175 4.350 0.011 0.000 0.267 342 T C 1.972 176.275 174.700 -0.661 0.000 1.040 342 T CA 1.525 63.087 62.100 -0.896 0.000 1.156 342 T CB -0.411 68.202 68.868 -0.426 0.000 0.863 342 T HN 0.247 nan 8.240 nan 0.000 0.430 343 L N 0.473 121.476 121.223 -0.367 0.000 2.201 343 L HA 0.003 4.350 4.340 0.011 0.000 0.212 343 L C 2.932 179.717 176.870 -0.142 0.000 1.105 343 L CA 1.070 55.766 54.840 -0.241 0.000 0.775 343 L CB -0.919 41.024 42.059 -0.194 0.000 0.913 343 L HN 0.383 nan 8.230 nan 0.000 0.440 344 G N 0.984 109.712 108.800 -0.119 0.000 2.421 344 G HA2 -0.299 3.668 3.960 0.011 0.000 0.216 344 G HA3 -0.299 3.668 3.960 0.011 0.000 0.216 344 G C 1.267 176.245 174.900 0.130 0.000 1.171 344 G CA 0.911 46.027 45.100 0.027 0.000 0.775 344 G HN 0.484 nan 8.290 nan 0.000 0.543 345 F N 0.068 120.134 119.950 0.195 0.000 2.569 345 F HA 0.327 4.861 4.527 0.012 0.000 0.295 345 F C 2.212 178.134 175.800 0.204 0.000 1.115 345 F CA -0.261 57.871 58.000 0.220 0.000 1.450 345 F CB -0.769 38.398 39.000 0.278 0.000 1.107 345 F HN -0.046 nan 8.300 nan 0.000 0.563 346 V N 1.640 121.683 119.914 0.215 0.000 2.324 346 V HA -0.312 3.815 4.120 0.011 0.000 0.250 346 V C 2.061 178.273 176.094 0.196 0.000 1.060 346 V CA 2.449 64.895 62.300 0.243 0.000 1.042 346 V CB -0.689 31.242 31.823 0.181 0.000 0.650 346 V HN 0.253 nan 8.190 nan 0.000 0.450 347 D N 0.010 120.504 120.400 0.157 0.000 2.097 347 D HA -0.147 4.500 4.640 0.011 0.000 0.195 347 D C 2.115 178.548 176.300 0.223 0.000 0.989 347 D CA 1.200 55.295 54.000 0.159 0.000 0.827 347 D CB -0.424 40.456 40.800 0.133 0.000 0.966 347 D HN 0.326 nan 8.370 nan 0.000 0.456 348 L N 0.151 121.539 121.223 0.276 0.000 2.127 348 L HA -0.167 4.180 4.340 0.011 0.000 0.211 348 L C 2.395 179.488 176.870 0.371 0.000 1.089 348 L CA 0.658 55.731 54.840 0.388 0.000 0.757 348 L CB -0.249 42.036 42.059 0.377 0.000 0.899 348 L HN 0.090 nan 8.230 nan 0.000 0.434 349 L N -1.088 120.265 121.223 0.216 0.000 2.049 349 L HA -0.129 4.218 4.340 0.011 0.000 0.203 349 L C 2.722 179.559 176.870 -0.055 0.000 1.074 349 L CA 1.167 56.033 54.840 0.044 0.000 0.749 349 L CB -0.399 41.721 42.059 0.103 0.000 0.907 349 L HN 0.168 nan 8.230 nan 0.000 0.439 350 R N -0.632 119.896 120.500 0.047 0.000 2.173 350 R HA 0.046 4.393 4.340 0.011 0.000 0.208 350 R C -0.171 176.157 176.300 0.047 0.000 1.035 350 R CA 0.307 56.426 56.100 0.033 0.000 1.004 350 R CB 0.042 30.388 30.300 0.077 0.000 0.917 350 R HN 0.295 nan 8.270 nan 0.000 0.462 351 D N 0.040 120.513 120.400 0.122 0.000 2.229 351 D HA 0.020 4.667 4.640 0.011 0.000 0.249 351 D C 0.184 176.664 176.300 0.299 0.000 1.027 351 D CA -0.234 53.879 54.000 0.189 0.000 0.923 351 D CB 1.543 42.469 40.800 0.211 0.000 1.174 351 D HN -0.134 nan 8.370 nan 0.000 0.443 352 D N -0.239 120.328 120.400 0.278 0.000 2.277 352 D HA -0.037 4.609 4.640 0.011 0.000 0.208 352 D C -0.560 176.024 176.300 0.472 0.000 0.962 352 D CA 0.502 54.708 54.000 0.343 0.000 0.865 352 D CB 0.205 41.142 40.800 0.228 0.000 0.939 352 D HN 0.220 nan 8.370 nan 0.000 0.510 353 F N 0.107 120.178 119.950 0.202 0.000 2.689 353 F HA 0.361 4.895 4.527 0.011 0.000 0.332 353 F C -1.778 174.088 175.800 0.109 0.000 1.209 353 F CA -0.913 57.157 58.000 0.117 0.000 1.028 353 F CB 1.318 40.367 39.000 0.081 0.000 1.291 353 F HN -0.368 nan 8.300 nan 0.000 0.500 354 V N 5.851 125.641 119.914 -0.207 0.000 2.304 354 V HA 0.295 4.422 4.120 0.011 0.000 0.278 354 V C -0.387 175.503 176.094 -0.340 0.000 1.018 354 V CA -0.690 61.544 62.300 -0.111 0.000 0.814 354 V CB 0.996 32.843 31.823 0.041 0.000 1.021 354 V HN 0.747 nan 8.190 nan 0.000 0.440 355 E N 3.369 123.394 120.200 -0.291 0.000 2.392 355 E HA 0.296 4.653 4.350 0.011 0.000 0.259 355 E C 0.148 176.708 176.600 -0.065 0.000 1.108 355 E CA -0.706 55.557 56.400 -0.228 0.000 0.916 355 E CB 0.490 30.227 29.700 0.061 0.000 0.989 355 E HN 0.541 nan 8.360 nan 0.000 0.432 356 Q N 1.467 121.241 119.800 -0.044 0.000 2.478 356 Q HA -0.036 4.311 4.340 0.011 0.000 0.323 356 Q C -1.310 174.679 176.000 -0.017 0.000 1.087 356 Q CA 1.055 56.849 55.803 -0.014 0.000 1.056 356 Q CB 0.065 28.801 28.738 -0.003 0.000 1.018 356 Q HN 0.579 nan 8.270 nan 0.000 0.387 357 D N 3.972 124.356 120.400 -0.027 0.000 2.411 357 D HA 0.169 4.815 4.640 0.011 0.000 0.239 357 D C -0.310 175.942 176.300 -0.080 0.000 1.307 357 D CA -0.293 53.684 54.000 -0.038 0.000 0.930 357 D CB 0.321 41.116 40.800 -0.008 0.000 1.395 357 D HN 0.676 nan 8.370 nan 0.000 0.536 358 R N 0.712 121.125 120.500 -0.144 0.000 2.339 358 R HA 0.010 4.357 4.340 0.011 0.000 0.199 358 R C 1.305 177.490 176.300 -0.191 0.000 1.018 358 R CA 0.713 56.653 56.100 -0.266 0.000 1.036 358 R CB 0.273 30.367 30.300 -0.344 0.000 0.899 358 R HN 0.322 nan 8.270 nan 0.000 0.473 359 S N -0.454 115.183 115.700 -0.105 0.000 2.470 359 S HA 0.052 4.529 4.470 0.011 0.000 0.222 359 S C 1.551 176.123 174.600 -0.046 0.000 1.024 359 S CA -0.037 58.119 58.200 -0.074 0.000 0.931 359 S CB 0.184 63.352 63.200 -0.053 0.000 0.791 359 S HN 0.245 nan 8.310 nan 0.000 0.513 360 R N 1.155 121.639 120.500 -0.027 0.000 2.334 360 R HA 0.279 4.625 4.340 0.011 0.000 0.220 360 R C 1.066 177.405 176.300 0.064 0.000 0.917 360 R CA 0.433 56.535 56.100 0.005 0.000 1.073 360 R CB -0.025 30.278 30.300 0.005 0.000 1.056 360 R HN 0.574 nan 8.270 nan 0.000 0.506 361 G N 1.704 110.534 108.800 0.051 0.000 2.137 361 G HA2 -0.253 3.714 3.960 0.011 0.000 0.237 361 G HA3 -0.253 3.714 3.960 0.011 0.000 0.237 361 G C 0.070 175.140 174.900 0.284 0.000 1.002 361 G CA -0.349 44.851 45.100 0.166 0.000 0.702 361 G HN 0.259 nan 8.290 nan 0.000 0.515 362 I N 0.874 121.536 120.570 0.152 0.000 2.291 362 I HA 0.315 4.491 4.170 0.011 0.000 0.292 362 I C 1.107 177.309 176.117 0.143 0.000 1.064 362 I CA -0.914 60.497 61.300 0.184 0.000 1.269 362 I CB 0.515 38.573 38.000 0.098 0.000 1.418 362 I HN 0.061 nan 8.210 nan 0.000 0.485 363 Y N 5.570 125.824 120.300 -0.078 0.000 2.511 363 Y HA 0.231 4.788 4.550 0.012 0.000 0.279 363 Y C 0.001 175.624 175.900 -0.463 0.000 1.157 363 Y CA -0.069 57.855 58.100 -0.293 0.000 1.300 363 Y CB -0.172 37.995 38.460 -0.488 0.000 1.052 363 Y HN 0.300 nan 8.280 nan 0.000 0.529 364 F N -2.073 117.995 119.950 0.198 0.000 2.601 364 F HA 0.382 4.916 4.527 0.012 0.000 0.309 364 F C 0.293 176.075 175.800 -0.030 0.000 1.089 364 F CA -1.732 56.318 58.000 0.084 0.000 0.940 364 F CB 0.819 39.871 39.000 0.087 0.000 1.273 364 F HN -0.475 nan 8.300 nan 0.000 0.450 365 T N 2.100 116.697 114.554 0.071 0.000 2.932 365 T HA 0.159 4.516 4.350 0.011 0.000 0.312 365 T C -0.489 174.063 174.700 -0.246 0.000 1.071 365 T CA -0.177 61.823 62.100 -0.168 0.000 1.128 365 T CB 0.348 69.094 68.868 -0.205 0.000 0.984 365 T HN 0.351 nan 8.240 nan 0.000 0.549 366 Q N 1.825 121.342 119.800 -0.473 0.000 2.274 366 Q HA 0.231 4.578 4.340 0.011 0.000 0.268 366 Q C -1.569 174.076 176.000 -0.592 0.000 1.015 366 Q CA -0.583 54.917 55.803 -0.504 0.000 0.775 366 Q CB 2.244 30.644 28.738 -0.562 0.000 1.256 366 Q HN 0.608 nan 8.270 nan 0.000 0.442 367 D N 1.859 122.053 120.400 -0.344 0.000 2.427 367 D HA 0.186 4.832 4.640 0.011 0.000 0.226 367 D C -0.088 176.220 176.300 0.013 0.000 1.076 367 D CA -0.218 53.805 54.000 0.038 0.000 0.849 367 D CB 0.413 41.382 40.800 0.282 0.000 1.052 367 D HN 0.499 nan 8.370 nan 0.000 0.515 368 W N 3.224 124.581 121.300 0.096 0.000 3.096 368 W HA -0.008 4.659 4.660 0.011 0.000 0.241 368 W C 1.281 177.837 176.519 0.062 0.000 1.316 368 W CA -0.340 57.038 57.345 0.055 0.000 1.520 368 W CB -0.009 29.478 29.460 0.045 0.000 1.128 368 W HN 0.383 nan 8.180 nan 0.000 0.707 369 V N -0.425 119.662 119.914 0.288 0.000 5.068 369 V HA -0.408 3.719 4.120 0.011 0.000 0.226 369 V C 0.617 176.802 176.094 0.152 0.000 0.692 369 V CA 0.851 63.265 62.300 0.190 0.000 0.667 369 V CB -2.482 29.431 31.823 0.149 0.000 0.467 369 V HN 0.433 nan 8.190 nan 0.000 0.700 370 S N -2.681 113.112 115.700 0.154 0.000 3.696 370 S HA -0.162 4.315 4.470 0.011 0.000 0.302 370 S C 0.068 174.701 174.600 0.055 0.000 1.182 370 S CA 0.656 58.913 58.200 0.094 0.000 0.857 370 S CB -1.255 61.986 63.200 0.069 0.000 0.960 370 S HN 1.503 nan 8.310 nan 0.000 0.559 371 L N 3.366 124.624 121.223 0.058 0.000 2.367 371 L HA 0.428 4.774 4.340 0.011 0.000 0.275 371 L C -1.705 175.095 176.870 -0.116 0.000 1.129 371 L CA -1.226 53.593 54.840 -0.036 0.000 0.839 371 L CB 0.009 42.030 42.059 -0.064 0.000 1.133 371 L HN -0.062 nan 8.230 nan 0.000 0.453 372 P HA 0.146 nan 4.420 nan 0.000 0.268 372 P C -0.304 176.884 177.300 -0.187 0.000 1.208 372 P CA -0.239 62.797 63.100 -0.106 0.000 0.777 372 P CB 0.369 32.027 31.700 -0.071 0.000 0.875 373 G N 0.478 109.199 108.800 -0.132 0.000 2.504 373 G HA2 0.484 4.451 3.960 0.011 0.000 0.288 373 G HA3 0.484 4.451 3.960 0.011 0.000 0.288 373 G C -0.823 174.012 174.900 -0.108 0.000 1.182 373 G CA -0.470 44.537 45.100 -0.156 0.000 0.894 373 G HN 0.343 nan 8.290 nan 0.000 0.521 374 V N 0.931 120.782 119.914 -0.106 0.000 2.581 374 V HA 0.316 4.443 4.120 0.011 0.000 0.303 374 V C -0.260 175.828 176.094 -0.009 0.000 1.041 374 V CA -0.855 61.411 62.300 -0.056 0.000 0.907 374 V CB 1.688 33.453 31.823 -0.097 0.000 0.994 374 V HN 0.571 nan 8.190 nan 0.000 0.442 375 L N 8.066 129.301 121.223 0.020 0.000 2.315 375 L HA 0.424 4.771 4.340 0.011 0.000 0.283 375 L C -2.037 174.788 176.870 -0.076 0.000 1.089 375 L CA -1.639 53.193 54.840 -0.014 0.000 0.833 375 L CB 0.856 42.914 42.059 -0.001 0.000 1.170 375 L HN 0.436 nan 8.230 nan 0.000 0.442 376 P HA -0.020 nan 4.420 nan 0.000 0.263 376 P C -0.864 176.225 177.300 -0.351 0.000 1.195 376 P CA 0.077 63.079 63.100 -0.163 0.000 0.762 376 P CB 0.593 32.227 31.700 -0.110 0.000 0.799 377 V N 3.893 123.569 119.914 -0.397 0.000 2.350 377 V HA 0.441 4.568 4.120 0.011 0.000 0.276 377 V C 0.757 176.536 176.094 -0.526 0.000 1.028 377 V CA -0.704 61.283 62.300 -0.521 0.000 0.860 377 V CB 0.976 32.370 31.823 -0.715 0.000 0.990 377 V HN 0.654 nan 8.190 nan 0.000 0.453 378 A N 4.684 127.167 122.820 -0.561 0.000 2.309 378 A HA 0.863 5.190 4.320 0.011 0.000 0.298 378 A C 0.246 177.649 177.584 -0.301 0.000 1.165 378 A CA -0.247 51.518 52.037 -0.453 0.000 0.821 378 A CB 0.683 19.360 19.000 -0.538 0.000 1.102 378 A HN 1.121 nan 8.150 nan 0.000 0.500 379 S N 0.333 115.942 115.700 -0.151 0.000 2.535 379 S HA 0.793 5.269 4.470 0.011 0.000 0.272 379 S C -0.300 174.296 174.600 -0.006 0.000 1.149 379 S CA -0.211 57.945 58.200 -0.073 0.000 0.888 379 S CB 0.997 64.246 63.200 0.081 0.000 1.110 379 S HN 2.636 nan 8.310 nan 0.000 0.463 380 G N 0.072 108.884 108.800 0.021 0.000 3.190 380 G HA2 0.426 4.392 3.960 0.011 0.000 0.686 380 G HA3 0.426 4.392 3.960 0.011 0.000 0.686 380 G C 0.919 175.885 174.900 0.109 0.000 1.033 380 G CA 0.316 45.461 45.100 0.076 0.000 0.797 380 G HN 2.526 nan 8.290 nan 0.000 0.567 381 G N 0.336 109.242 108.800 0.176 0.000 2.225 381 G HA2 -0.173 3.794 3.960 0.011 0.000 0.254 381 G HA3 -0.173 3.794 3.960 0.011 0.000 0.254 381 G C 0.644 175.782 174.900 0.397 0.000 0.988 381 G CA 0.746 46.004 45.100 0.263 0.000 0.625 381 G HN 1.702 nan 8.290 nan 0.000 0.527 382 I N 2.739 123.505 120.570 0.326 0.000 2.532 382 I HA 0.649 4.826 4.170 0.011 0.000 0.292 382 I C 0.817 177.213 176.117 0.466 0.000 1.014 382 I CA -0.634 60.870 61.300 0.340 0.000 1.340 382 I CB 1.039 39.193 38.000 0.256 0.000 1.422 382 I HN 0.454 nan 8.210 nan 0.000 0.528 383 H N 2.403 121.622 119.070 0.249 0.000 2.876 383 H HA 0.105 4.668 4.556 0.011 0.000 0.284 383 H C 0.389 175.657 175.328 -0.100 0.000 1.445 383 H CA -0.602 55.446 56.048 -0.001 0.000 1.141 383 H CB 1.016 30.769 29.762 -0.015 0.000 1.816 383 H HN 0.332 nan 8.280 nan 0.000 0.511 384 V N -1.458 118.406 119.914 -0.084 0.000 2.594 384 V HA -0.180 3.947 4.120 0.011 0.000 0.253 384 V C 1.720 177.865 176.094 0.085 0.000 1.069 384 V CA 1.733 63.923 62.300 -0.184 0.000 1.082 384 V CB -1.474 30.034 31.823 -0.525 0.000 0.680 384 V HN 0.776 nan 8.190 nan 0.000 0.469 385 W N -0.631 120.931 121.300 0.437 0.000 3.096 385 W HA 0.196 4.863 4.660 0.011 0.000 0.241 385 W C 1.702 178.503 176.519 0.470 0.000 1.316 385 W CA -0.123 57.612 57.345 0.650 0.000 1.520 385 W CB -1.156 28.830 29.460 0.876 0.000 1.128 385 W HN 0.319 nan 8.180 nan 0.000 0.707 386 H N 0.027 119.311 119.070 0.357 0.000 2.482 386 H HA -0.055 4.507 4.556 0.011 0.000 0.286 386 H C 2.158 177.585 175.328 0.166 0.000 1.017 386 H CA 0.753 56.885 56.048 0.139 0.000 1.322 386 H CB 0.093 29.876 29.762 0.036 0.000 1.426 386 H HN 0.105 nan 8.280 nan 0.000 0.546 387 M N 1.658 121.441 119.600 0.305 0.000 2.088 387 M HA -0.112 4.375 4.480 0.011 0.000 0.256 387 M C -1.079 175.334 176.300 0.189 0.000 1.071 387 M CA 1.834 57.268 55.300 0.223 0.000 1.097 387 M CB -0.733 31.947 32.600 0.133 0.000 1.315 387 M HN 0.088 nan 8.290 nan 0.000 0.406 388 P HA -0.007 nan 4.420 nan 0.000 0.216 388 P C 1.101 178.473 177.300 0.121 0.000 1.153 388 P CA 2.055 65.243 63.100 0.146 0.000 0.844 388 P CB -0.316 31.479 31.700 0.159 0.000 0.787 389 A N -0.236 122.656 122.820 0.119 0.000 1.858 389 A HA -0.168 4.159 4.320 0.011 0.000 0.216 389 A C 2.236 179.855 177.584 0.058 0.000 1.190 389 A CA 1.465 53.537 52.037 0.058 0.000 0.617 389 A CB -1.699 17.311 19.000 0.016 0.000 0.827 389 A HN 0.070 nan 8.150 nan 0.000 0.443 390 L N -0.770 120.526 121.223 0.122 0.000 1.989 390 L HA -0.200 4.147 4.340 0.011 0.000 0.211 390 L C 2.793 179.803 176.870 0.235 0.000 1.071 390 L CA 2.005 56.974 54.840 0.215 0.000 0.749 390 L CB -1.228 40.965 42.059 0.223 0.000 0.890 390 L HN 0.351 nan 8.230 nan 0.000 0.431 391 T N -1.086 113.571 114.554 0.171 0.000 2.778 391 T HA -0.246 4.111 4.350 0.011 0.000 0.269 391 T C 1.799 176.563 174.700 0.106 0.000 1.050 391 T CA 1.551 63.736 62.100 0.141 0.000 1.137 391 T CB -0.128 68.811 68.868 0.119 0.000 0.860 391 T HN 0.373 nan 8.240 nan 0.000 0.468 392 E N 0.119 120.361 120.200 0.070 0.000 2.140 392 E HA -0.044 4.313 4.350 0.011 0.000 0.191 392 E C 2.028 178.601 176.600 -0.044 0.000 0.973 392 E CA 0.363 56.776 56.400 0.021 0.000 0.829 392 E CB 0.123 29.831 29.700 0.014 0.000 0.781 392 E HN 0.312 nan 8.360 nan 0.000 0.466 393 I N 0.565 121.065 120.570 -0.118 0.000 2.202 393 I HA -0.184 3.993 4.170 0.011 0.000 0.242 393 I C 2.040 177.890 176.117 -0.445 0.000 1.091 393 I CA 1.240 62.321 61.300 -0.365 0.000 1.368 393 I CB -1.271 36.349 38.000 -0.634 0.000 1.058 393 I HN 0.091 nan 8.210 nan 0.000 0.410 394 F N 0.376 120.317 119.950 -0.016 0.000 2.374 394 F HA 0.402 4.936 4.527 0.012 0.000 0.291 394 F C 1.837 177.638 175.800 0.002 0.000 1.084 394 F CA 0.665 58.657 58.000 -0.013 0.000 1.413 394 F CB -0.889 38.099 39.000 -0.021 0.000 1.099 394 F HN 0.233 nan 8.300 nan 0.000 0.534 395 G N 0.625 109.535 108.800 0.184 0.000 2.642 395 G HA2 -0.296 3.671 3.960 0.011 0.000 0.231 395 G HA3 -0.296 3.671 3.960 0.011 0.000 0.231 395 G C 0.383 175.354 174.900 0.118 0.000 1.338 395 G CA 0.098 45.270 45.100 0.120 0.000 0.883 395 G HN 0.142 nan 8.290 nan 0.000 0.570 396 D N 0.458 120.911 120.400 0.089 0.000 2.149 396 D HA -0.026 4.621 4.640 0.011 0.000 0.198 396 D C 1.216 177.556 176.300 0.067 0.000 0.990 396 D CA 1.623 55.669 54.000 0.076 0.000 0.839 396 D CB -0.158 40.687 40.800 0.075 0.000 0.948 396 D HN 0.383 nan 8.370 nan 0.000 0.460 397 D N 0.293 120.738 120.400 0.076 0.000 2.845 397 D HA 0.153 4.799 4.640 0.011 0.000 0.235 397 D C -0.193 176.120 176.300 0.021 0.000 1.158 397 D CA 0.011 54.044 54.000 0.056 0.000 0.990 397 D CB -0.146 40.696 40.800 0.070 0.000 1.094 397 D HN 0.037 nan 8.370 nan 0.000 0.486 398 S N -1.848 113.836 115.700 -0.026 0.000 2.638 398 S HA 0.643 5.120 4.470 0.011 0.000 0.274 398 S C -0.783 173.712 174.600 -0.174 0.000 1.157 398 S CA -0.895 57.220 58.200 -0.142 0.000 0.826 398 S CB 1.975 65.062 63.200 -0.188 0.000 1.139 398 S HN -0.121 nan 8.310 nan 0.000 0.474 399 V N 1.667 121.411 119.914 -0.282 0.000 2.409 399 V HA 0.445 4.572 4.120 0.011 0.000 0.291 399 V C -0.898 175.023 176.094 -0.288 0.000 1.020 399 V CA -0.608 61.550 62.300 -0.237 0.000 0.848 399 V CB 1.127 32.761 31.823 -0.316 0.000 0.990 399 V HN 0.776 nan 8.190 nan 0.000 0.430 400 L N 4.852 125.941 121.223 -0.222 0.000 2.255 400 L HA 0.539 4.886 4.340 0.011 0.000 0.289 400 L C -0.151 176.434 176.870 -0.474 0.000 1.046 400 L CA -0.363 54.255 54.840 -0.370 0.000 0.816 400 L CB 1.203 43.157 42.059 -0.176 0.000 1.197 400 L HN 0.572 nan 8.230 nan 0.000 0.427 401 Q N 3.618 123.084 119.800 -0.557 0.000 2.398 401 Q HA 0.469 4.815 4.340 0.011 0.000 0.251 401 Q C -1.407 174.312 176.000 -0.468 0.000 0.999 401 Q CA -0.083 55.511 55.803 -0.347 0.000 0.874 401 Q CB 0.677 29.329 28.738 -0.143 0.000 1.215 401 Q HN 0.325 nan 8.270 nan 0.000 0.470 402 F N 1.511 121.482 119.950 0.034 0.000 2.450 402 F HA 0.639 5.173 4.527 0.011 0.000 0.332 402 F C 1.200 177.028 175.800 0.045 0.000 1.093 402 F CA -0.385 57.642 58.000 0.044 0.000 1.003 402 F CB 1.955 40.969 39.000 0.024 0.000 1.151 402 F HN 0.650 nan 8.300 nan 0.000 0.474 403 G N 0.995 109.933 108.800 0.229 0.000 2.728 403 G HA2 0.192 4.159 3.960 0.011 0.000 0.223 403 G HA3 0.192 4.159 3.960 0.011 0.000 0.223 403 G C 1.587 176.570 174.900 0.139 0.000 1.379 403 G CA 0.431 45.622 45.100 0.151 0.000 0.870 403 G HN 0.835 nan 8.290 nan 0.000 0.591 404 G N 0.696 109.584 108.800 0.147 0.000 2.421 404 G HA2 0.152 4.118 3.960 0.011 0.000 0.217 404 G HA3 0.152 4.118 3.960 0.011 0.000 0.217 404 G C 1.755 176.729 174.900 0.123 0.000 1.143 404 G CA 1.387 46.557 45.100 0.116 0.000 0.784 404 G HN 0.663 nan 8.290 nan 0.000 0.541 405 G N 0.040 108.967 108.800 0.211 0.000 2.485 405 G HA2 -0.109 3.858 3.960 0.011 0.000 0.221 405 G HA3 -0.109 3.858 3.960 0.011 0.000 0.221 405 G C 1.595 176.442 174.900 -0.089 0.000 1.115 405 G CA 1.907 47.076 45.100 0.115 0.000 0.751 405 G HN 0.441 nan 8.290 nan 0.000 0.567 406 T N 0.041 114.592 114.554 -0.004 0.000 3.234 406 T HA 0.135 4.492 4.350 0.011 0.000 0.235 406 T C 2.176 176.868 174.700 -0.013 0.000 0.971 406 T CA 0.090 62.151 62.100 -0.065 0.000 1.292 406 T CB -0.317 68.537 68.868 -0.024 0.000 0.994 406 T HN 0.009 nan 8.240 nan 0.000 0.412 407 L N 1.635 122.869 121.223 0.020 0.000 2.129 407 L HA 0.048 4.395 4.340 0.011 0.000 0.212 407 L C 2.220 179.110 176.870 0.032 0.000 1.087 407 L CA 1.502 56.352 54.840 0.018 0.000 0.757 407 L CB -0.669 41.400 42.059 0.017 0.000 0.896 407 L HN 0.444 nan 8.230 nan 0.000 0.434 408 G N -2.478 106.345 108.800 0.038 0.000 3.379 408 G HA2 -0.073 3.894 3.960 0.011 0.000 0.253 408 G HA3 -0.073 3.894 3.960 0.011 0.000 0.253 408 G C 0.251 175.163 174.900 0.020 0.000 1.262 408 G CA -0.274 44.841 45.100 0.026 0.000 0.959 408 G HN 0.312 nan 8.290 nan 0.000 0.524 409 H N 0.810 119.837 119.070 -0.070 0.000 2.620 409 H HA 0.170 4.733 4.556 0.012 0.000 0.313 409 H C -1.348 173.951 175.328 -0.048 0.000 1.075 409 H CA -1.570 54.411 56.048 -0.112 0.000 1.397 409 H CB 1.992 31.660 29.762 -0.156 0.000 1.446 409 H HN -0.087 nan 8.280 nan 0.000 0.493 410 P HA -0.273 nan 4.420 nan 0.000 0.232 410 P C 0.447 177.870 177.300 0.205 0.000 1.135 410 P CA 1.895 64.910 63.100 -0.141 0.000 0.969 410 P CB -0.038 31.416 31.700 -0.409 0.000 0.777 411 W N -1.068 120.239 121.300 0.013 0.000 3.330 411 W HA 0.545 5.211 4.660 0.011 0.000 0.348 411 W C 1.241 177.827 176.519 0.112 0.000 1.205 411 W CA 0.504 57.920 57.345 0.118 0.000 1.841 411 W CB -1.042 28.519 29.460 0.169 0.000 1.084 411 W HN 0.097 nan 8.180 nan 0.000 0.665 412 G N 1.225 110.202 108.800 0.295 0.000 2.725 412 G HA2 -0.368 3.599 3.960 0.011 0.000 0.220 412 G HA3 -0.368 3.599 3.960 0.011 0.000 0.220 412 G C 0.805 175.748 174.900 0.072 0.000 1.357 412 G CA 0.104 45.287 45.100 0.138 0.000 0.866 412 G HN 0.168 nan 8.290 nan 0.000 0.548 413 N N -0.083 118.617 118.700 0.000 0.000 2.036 413 N HA -0.039 4.708 4.740 0.011 0.000 0.195 413 N C 2.820 178.260 175.510 -0.117 0.000 1.037 413 N CA 3.381 56.393 53.050 -0.063 0.000 0.855 413 N CB -0.237 38.203 38.487 -0.077 0.000 1.033 413 N HN 1.020 nan 8.380 nan 0.000 0.423 414 A N 0.690 123.438 122.820 -0.121 0.000 1.854 414 A HA 0.025 4.352 4.320 0.011 0.000 0.214 414 A C -0.166 177.321 177.584 -0.162 0.000 1.192 414 A CA 1.101 53.052 52.037 -0.142 0.000 0.611 414 A CB -1.440 17.481 19.000 -0.131 0.000 0.832 414 A HN 0.141 nan 8.150 nan 0.000 0.442 415 P HA -0.204 nan 4.420 nan 0.000 0.217 415 P C 1.715 178.556 177.300 -0.765 0.000 1.158 415 P CA 2.156 65.072 63.100 -0.307 0.000 0.887 415 P CB -0.298 31.415 31.700 0.022 0.000 0.792 416 G N -0.766 107.596 108.800 -0.729 0.000 2.422 416 G HA2 -0.253 3.714 3.960 0.011 0.000 0.218 416 G HA3 -0.253 3.714 3.960 0.011 0.000 0.218 416 G C 1.562 176.221 174.900 -0.402 0.000 1.146 416 G CA 0.981 45.712 45.100 -0.616 0.000 0.769 416 G HN 0.336 nan 8.290 nan 0.000 0.547 417 A N 0.396 123.047 122.820 -0.281 0.000 1.835 417 A HA 0.042 4.369 4.320 0.011 0.000 0.215 417 A C 2.610 180.060 177.584 -0.224 0.000 1.199 417 A CA 2.034 53.945 52.037 -0.209 0.000 0.615 417 A CB -0.943 17.964 19.000 -0.155 0.000 0.838 417 A HN 0.319 nan 8.150 nan 0.000 0.444 418 V N 0.241 120.027 119.914 -0.214 0.000 2.277 418 V HA -0.372 3.755 4.120 0.011 0.000 0.253 418 V C 3.030 178.972 176.094 -0.254 0.000 1.067 418 V CA 2.413 64.598 62.300 -0.192 0.000 1.047 418 V CB -1.557 30.167 31.823 -0.166 0.000 0.649 418 V HN 0.657 nan 8.190 nan 0.000 0.447 419 A N 0.297 122.898 122.820 -0.365 0.000 1.877 419 A HA -0.237 4.090 4.320 0.011 0.000 0.216 419 A C 2.111 179.469 177.584 -0.376 0.000 1.186 419 A CA 2.113 53.906 52.037 -0.407 0.000 0.620 419 A CB -0.650 18.039 19.000 -0.519 0.000 0.822 419 A HN 0.654 nan 8.150 nan 0.000 0.443 420 N N -0.785 117.672 118.700 -0.405 0.000 2.216 420 N HA -0.140 4.607 4.740 0.011 0.000 0.183 420 N C 1.929 177.291 175.510 -0.247 0.000 1.017 420 N CA 1.364 54.141 53.050 -0.456 0.000 0.861 420 N CB -0.314 37.713 38.487 -0.767 0.000 0.986 420 N HN 0.456 nan 8.380 nan 0.000 0.428 421 R N 2.084 122.475 120.500 -0.181 0.000 2.088 421 R HA -0.120 4.227 4.340 0.011 0.000 0.232 421 R C 2.316 178.584 176.300 -0.054 0.000 1.136 421 R CA 1.901 57.947 56.100 -0.089 0.000 0.926 421 R CB -1.122 29.126 30.300 -0.087 0.000 0.837 421 R HN 0.172 nan 8.270 nan 0.000 0.429 422 V N -0.780 119.098 119.914 -0.059 0.000 2.490 422 V HA -0.079 4.048 4.120 0.011 0.000 0.250 422 V C 2.150 178.254 176.094 0.017 0.000 1.061 422 V CA 1.964 64.287 62.300 0.039 0.000 1.064 422 V CB -1.308 30.527 31.823 0.021 0.000 0.670 422 V HN 0.423 nan 8.190 nan 0.000 0.461 423 A N 0.632 123.392 122.820 -0.100 0.000 1.908 423 A HA -0.162 4.165 4.320 0.011 0.000 0.218 423 A C 2.195 179.775 177.584 -0.008 0.000 1.181 423 A CA 2.336 54.315 52.037 -0.096 0.000 0.627 423 A CB -0.715 18.167 19.000 -0.197 0.000 0.818 423 A HN 0.680 nan 8.150 nan 0.000 0.445 424 L N -0.226 120.998 121.223 0.002 0.000 2.072 424 L HA -0.063 4.284 4.340 0.011 0.000 0.205 424 L C 2.140 179.045 176.870 0.058 0.000 1.079 424 L CA 2.282 57.150 54.840 0.047 0.000 0.752 424 L CB -0.592 41.498 42.059 0.052 0.000 0.906 424 L HN 0.490 nan 8.230 nan 0.000 0.436 425 E N -0.519 119.716 120.200 0.058 0.000 2.150 425 E HA -0.167 4.190 4.350 0.011 0.000 0.193 425 E C 2.136 178.786 176.600 0.083 0.000 0.985 425 E CA 0.876 57.315 56.400 0.066 0.000 0.814 425 E CB -0.185 29.557 29.700 0.069 0.000 0.752 425 E HN 0.657 nan 8.360 nan 0.000 0.466 426 A N 0.763 123.655 122.820 0.119 0.000 1.877 426 A HA -0.200 4.127 4.320 0.011 0.000 0.216 426 A C 2.415 180.056 177.584 0.095 0.000 1.186 426 A CA 1.194 53.311 52.037 0.134 0.000 0.620 426 A CB -0.864 18.242 19.000 0.176 0.000 0.822 426 A HN 0.367 nan 8.150 nan 0.000 0.443 427 C N -1.185 118.167 119.300 0.086 0.000 2.411 427 C HA -0.054 4.413 4.460 0.011 0.000 0.279 427 C C 2.730 177.763 174.990 0.072 0.000 1.288 427 C CA 1.021 60.090 59.018 0.084 0.000 1.764 427 C CB -1.313 26.482 27.740 0.091 0.000 1.974 427 C HN 0.456 nan 8.230 nan 0.000 0.498 428 V N 0.674 120.627 119.914 0.065 0.000 2.270 428 V HA -0.209 3.918 4.120 0.011 0.000 0.245 428 V C 2.531 178.652 176.094 0.045 0.000 1.043 428 V CA 1.993 64.325 62.300 0.054 0.000 1.014 428 V CB -0.594 31.259 31.823 0.050 0.000 0.645 428 V HN 0.529 nan 8.190 nan 0.000 0.447 429 K N -0.117 120.307 120.400 0.040 0.000 1.985 429 K HA -0.192 4.135 4.320 0.011 0.000 0.210 429 K C 2.289 178.908 176.600 0.031 0.000 1.047 429 K CA 1.621 57.923 56.287 0.025 0.000 0.932 429 K CB -0.508 31.999 32.500 0.012 0.000 0.716 429 K HN 0.404 nan 8.250 nan 0.000 0.439 430 A N 1.734 124.581 122.820 0.044 0.000 1.884 430 A HA -0.293 4.034 4.320 0.011 0.000 0.219 430 A C 2.148 179.758 177.584 0.043 0.000 1.197 430 A CA 2.174 54.240 52.037 0.048 0.000 0.637 430 A CB -0.853 18.186 19.000 0.065 0.000 0.827 430 A HN 0.444 nan 8.150 nan 0.000 0.450 431 R N -0.502 120.026 120.500 0.046 0.000 2.091 431 R HA -0.212 4.134 4.340 0.011 0.000 0.238 431 R C 1.742 178.062 176.300 0.032 0.000 1.136 431 R CA 2.060 58.185 56.100 0.041 0.000 0.959 431 R CB -0.416 29.912 30.300 0.046 0.000 0.856 431 R HN 0.563 nan 8.270 nan 0.000 0.437 432 N N 0.980 119.698 118.700 0.030 0.000 2.244 432 N HA -0.138 4.609 4.740 0.011 0.000 0.183 432 N C 0.053 175.573 175.510 0.017 0.000 1.016 432 N CA 1.427 54.491 53.050 0.023 0.000 0.866 432 N CB 0.053 38.552 38.487 0.020 0.000 0.980 432 N HN 0.513 nan 8.380 nan 0.000 0.430 433 E N -0.299 119.911 120.200 0.017 0.000 2.427 433 E HA 0.321 4.678 4.350 0.011 0.000 0.259 433 E C 0.236 176.846 176.600 0.017 0.000 1.267 433 E CA -0.542 55.865 56.400 0.013 0.000 1.425 433 E CB -0.405 29.300 29.700 0.008 0.000 1.482 433 E HN 0.106 nan 8.360 nan 0.000 0.460 434 G N 2.728 111.539 108.800 0.018 0.000 2.483 434 G HA2 -0.359 3.608 3.960 0.011 0.000 0.309 434 G HA3 -0.359 3.608 3.960 0.011 0.000 0.309 434 G C 0.111 175.024 174.900 0.023 0.000 0.908 434 G CA 0.549 45.660 45.100 0.019 0.000 0.943 434 G HN 0.432 nan 8.290 nan 0.000 0.511 435 R N -0.726 119.791 120.500 0.029 0.000 2.528 435 R HA 0.385 4.732 4.340 0.011 0.000 0.271 435 R C -0.560 175.762 176.300 0.036 0.000 1.056 435 R CA -0.600 55.520 56.100 0.034 0.000 1.117 435 R CB 0.751 31.076 30.300 0.042 0.000 1.085 435 R HN 0.259 nan 8.270 nan 0.000 0.530 436 D N 1.451 121.873 120.400 0.037 0.000 2.467 436 D HA 0.127 4.774 4.640 0.011 0.000 0.220 436 D C 0.948 177.276 176.300 0.047 0.000 1.103 436 D CA -0.199 53.822 54.000 0.035 0.000 0.886 436 D CB 0.592 41.408 40.800 0.027 0.000 1.025 436 D HN 0.390 nan 8.370 nan 0.000 0.514 437 L N 2.938 124.193 121.223 0.053 0.000 2.129 437 L HA -0.184 4.162 4.340 0.011 0.000 0.212 437 L C 2.417 179.328 176.870 0.069 0.000 1.087 437 L CA 1.266 56.148 54.840 0.071 0.000 0.757 437 L CB -0.377 41.725 42.059 0.071 0.000 0.896 437 L HN 0.509 nan 8.230 nan 0.000 0.434 438 A N 0.037 122.883 122.820 0.045 0.000 1.933 438 A HA -0.216 4.111 4.320 0.011 0.000 0.218 438 A C 2.279 179.887 177.584 0.040 0.000 1.175 438 A CA 1.873 53.930 52.037 0.033 0.000 0.628 438 A CB -0.281 18.726 19.000 0.013 0.000 0.814 438 A HN 0.647 nan 8.150 nan 0.000 0.444 439 Q N -1.770 118.055 119.800 0.041 0.000 2.481 439 Q HA 0.133 4.479 4.340 0.011 0.000 0.219 439 Q C 1.373 177.408 176.000 0.058 0.000 0.920 439 Q CA 0.590 56.417 55.803 0.040 0.000 0.915 439 Q CB -0.311 28.442 28.738 0.025 0.000 1.057 439 Q HN 0.658 nan 8.270 nan 0.000 0.581 440 E N 1.421 121.659 120.200 0.064 0.000 2.418 440 E HA -0.047 4.310 4.350 0.011 0.000 0.197 440 E C 1.776 178.449 176.600 0.121 0.000 1.026 440 E CA 0.451 56.899 56.400 0.079 0.000 0.862 440 E CB -0.075 29.667 29.700 0.069 0.000 0.799 440 E HN 0.541 nan 8.360 nan 0.000 0.518 441 G N 2.758 111.641 108.800 0.137 0.000 2.802 441 G HA2 -0.398 3.569 3.960 0.011 0.000 0.222 441 G HA3 -0.398 3.569 3.960 0.011 0.000 0.222 441 G C 1.322 176.395 174.900 0.289 0.000 1.248 441 G CA 1.248 46.465 45.100 0.194 0.000 0.787 441 G HN 0.291 nan 8.290 nan 0.000 0.643 442 N N 0.458 119.378 118.700 0.367 0.000 2.094 442 N HA -0.135 4.612 4.740 0.011 0.000 0.191 442 N C 2.079 177.855 175.510 0.444 0.000 1.023 442 N CA 1.345 54.731 53.050 0.560 0.000 0.857 442 N CB -0.245 38.554 38.487 0.519 0.000 1.013 442 N HN 0.304 nan 8.380 nan 0.000 0.426 443 E N 1.384 121.740 120.200 0.259 0.000 2.072 443 E HA -0.011 4.346 4.350 0.011 0.000 0.191 443 E C 2.206 178.920 176.600 0.190 0.000 0.985 443 E CA 0.316 56.831 56.400 0.192 0.000 0.801 443 E CB -0.158 29.610 29.700 0.114 0.000 0.750 443 E HN 0.389 nan 8.360 nan 0.000 0.452 444 I N 1.021 121.698 120.570 0.179 0.000 2.163 444 I HA -0.291 3.885 4.170 0.011 0.000 0.243 444 I C 2.216 178.427 176.117 0.157 0.000 1.085 444 I CA 0.776 62.168 61.300 0.153 0.000 1.347 444 I CB -0.302 37.780 38.000 0.136 0.000 1.044 444 I HN 0.107 nan 8.210 nan 0.000 0.408 445 I N 0.479 121.158 120.570 0.183 0.000 2.361 445 I HA -0.246 3.930 4.170 0.011 0.000 0.251 445 I C 2.621 178.803 176.117 0.108 0.000 1.133 445 I CA 1.249 62.605 61.300 0.094 0.000 1.413 445 I CB -1.373 36.699 38.000 0.120 0.000 1.073 445 I HN 0.351 nan 8.210 nan 0.000 0.424 446 R N 1.842 122.493 120.500 0.252 0.000 2.073 446 R HA -0.187 4.160 4.340 0.011 0.000 0.234 446 R C 1.977 178.361 176.300 0.141 0.000 1.134 446 R CA 1.685 57.925 56.100 0.234 0.000 0.952 446 R CB -0.354 30.090 30.300 0.239 0.000 0.850 446 R HN 0.457 nan 8.270 nan 0.000 0.433 447 E N -0.131 120.157 120.200 0.148 0.000 2.085 447 E HA -0.160 4.197 4.350 0.011 0.000 0.194 447 E C 1.941 178.669 176.600 0.213 0.000 0.994 447 E CA 1.453 57.952 56.400 0.166 0.000 0.801 447 E CB -0.170 29.629 29.700 0.165 0.000 0.743 447 E HN 0.458 nan 8.360 nan 0.000 0.453 448 A N 0.735 123.648 122.820 0.154 0.000 1.930 448 A HA -0.165 4.162 4.320 0.011 0.000 0.217 448 A C 2.395 179.706 177.584 -0.455 0.000 1.175 448 A CA 1.003 53.038 52.037 -0.003 0.000 0.627 448 A CB -0.761 18.235 19.000 -0.006 0.000 0.815 448 A HN 0.364 nan 8.150 nan 0.000 0.443 449 c N -0.400 118.040 118.600 -0.266 0.000 2.413 449 c HA -0.123 4.454 4.570 0.011 0.000 0.277 449 c C 2.698 176.634 174.090 -0.257 0.000 1.265 449 c CA 1.360 57.513 56.329 -0.293 0.000 1.752 449 c CB -1.076 41.341 42.510 -0.156 0.000 1.998 449 c HN 0.615 nan 8.230 nan 0.000 0.489 450 K N 0.364 120.686 120.400 -0.130 0.000 2.002 450 K HA -0.146 4.181 4.320 0.011 0.000 0.209 450 K C 1.970 178.553 176.600 -0.029 0.000 1.048 450 K CA 1.846 58.118 56.287 -0.025 0.000 0.930 450 K CB -0.352 32.197 32.500 0.082 0.000 0.714 450 K HN 0.824 nan 8.250 nan 0.000 0.438 451 W N 0.519 121.813 121.300 -0.010 0.000 3.047 451 W HA 0.223 4.889 4.660 0.011 0.000 0.250 451 W C 0.048 176.558 176.519 -0.015 0.000 1.314 451 W CA -0.166 57.174 57.345 -0.007 0.000 1.540 451 W CB -0.341 29.115 29.460 -0.006 0.000 1.127 451 W HN -0.151 nan 8.180 nan 0.000 0.679 452 S N 3.437 118.636 115.700 -0.836 0.000 2.474 452 S HA 0.317 4.794 4.470 0.011 0.000 0.321 452 S C -0.748 173.646 174.600 -0.344 0.000 1.080 452 S CA -1.565 56.235 58.200 -0.667 0.000 1.106 452 S CB 1.543 64.155 63.200 -0.980 0.000 0.984 452 S HN -0.253 nan 8.310 nan 0.000 0.464 453 P HA -0.184 nan 4.420 nan 0.000 0.214 453 P C 0.992 178.133 177.300 -0.266 0.000 1.169 453 P CA 1.421 64.513 63.100 -0.013 0.000 0.908 453 P CB 0.172 32.000 31.700 0.214 0.000 0.791 454 E N -0.423 119.602 120.200 -0.292 0.000 2.048 454 E HA -0.192 4.165 4.350 0.011 0.000 0.202 454 E C 2.052 178.331 176.600 -0.535 0.000 1.021 454 E CA 1.133 57.205 56.400 -0.547 0.000 0.825 454 E CB -1.220 28.337 29.700 -0.239 0.000 0.756 454 E HN 0.100 nan 8.360 nan 0.000 0.454 455 L N 0.141 121.093 121.223 -0.451 0.000 2.093 455 L HA 0.001 4.347 4.340 0.011 0.000 0.208 455 L C 1.979 178.596 176.870 -0.422 0.000 1.085 455 L CA 1.978 56.550 54.840 -0.446 0.000 0.755 455 L CB -0.853 40.903 42.059 -0.505 0.000 0.904 455 L HN 0.126 nan 8.230 nan 0.000 0.435 456 A N -0.227 122.361 122.820 -0.386 0.000 1.877 456 A HA -0.122 4.205 4.320 0.011 0.000 0.216 456 A C 2.431 179.837 177.584 -0.295 0.000 1.186 456 A CA 1.777 53.639 52.037 -0.291 0.000 0.620 456 A CB -1.199 17.683 19.000 -0.198 0.000 0.822 456 A HN 0.550 nan 8.150 nan 0.000 0.443 457 A N -0.585 121.982 122.820 -0.421 0.000 2.070 457 A HA 0.224 4.551 4.320 0.011 0.000 0.220 457 A C 2.314 179.606 177.584 -0.487 0.000 1.159 457 A CA 1.855 53.604 52.037 -0.480 0.000 0.656 457 A CB -0.660 17.817 19.000 -0.871 0.000 0.800 457 A HN 0.952 nan 8.150 nan 0.000 0.453 458 A N -1.031 121.549 122.820 -0.401 0.000 1.878 458 A HA -0.043 4.283 4.320 0.011 0.000 0.213 458 A C 2.200 179.605 177.584 -0.299 0.000 1.192 458 A CA 1.325 53.181 52.037 -0.301 0.000 0.619 458 A CB -1.123 17.738 19.000 -0.232 0.000 0.837 458 A HN 0.592 nan 8.150 nan 0.000 0.446 459 c N 0.200 118.596 118.600 -0.340 0.000 2.411 459 c HA -0.072 4.505 4.570 0.011 0.000 0.279 459 c C 2.575 176.705 174.090 0.067 0.000 1.288 459 c CA 0.944 57.160 56.329 -0.189 0.000 1.764 459 c CB -1.090 41.334 42.510 -0.144 0.000 1.974 459 c HN 0.569 nan 8.230 nan 0.000 0.498 460 E N 0.665 120.819 120.200 -0.077 0.000 2.007 460 E HA -0.178 4.179 4.350 0.011 0.000 0.194 460 E C 2.366 178.903 176.600 -0.105 0.000 0.999 460 E CA 1.095 57.444 56.400 -0.085 0.000 0.811 460 E CB -1.263 28.370 29.700 -0.112 0.000 0.762 460 E HN 0.478 nan 8.360 nan 0.000 0.450 461 V N 0.847 120.678 119.914 -0.138 0.000 2.594 461 V HA -0.193 3.933 4.120 0.011 0.000 0.253 461 V C 1.942 177.948 176.094 -0.147 0.000 1.069 461 V CA 1.799 64.012 62.300 -0.144 0.000 1.082 461 V CB -0.466 31.255 31.823 -0.169 0.000 0.680 461 V HN 0.395 nan 8.190 nan 0.000 0.469 462 W N 1.615 122.693 121.300 -0.369 0.000 2.292 462 W HA -0.264 4.403 4.660 0.012 0.000 0.330 462 W C 2.375 178.537 176.519 -0.594 0.000 1.264 462 W CA 2.460 59.501 57.345 -0.507 0.000 1.235 462 W CB -0.534 28.634 29.460 -0.488 0.000 1.164 462 W HN 0.081 nan 8.180 nan 0.000 0.461 463 K N 0.584 120.760 120.400 -0.374 0.000 2.574 463 K HA -0.158 4.169 4.320 0.011 0.000 0.193 463 K C 1.821 178.235 176.600 -0.310 0.000 1.035 463 K CA 1.025 57.002 56.287 -0.518 0.000 0.982 463 K CB -0.380 31.875 32.500 -0.408 0.000 0.795 463 K HN 0.424 nan 8.250 nan 0.000 0.491 464 E N 1.857 121.925 120.200 -0.221 0.000 2.268 464 E HA -0.179 4.178 4.350 0.011 0.000 0.195 464 E C 1.448 177.958 176.600 -0.150 0.000 0.995 464 E CA 1.055 57.364 56.400 -0.151 0.000 0.836 464 E CB 0.092 29.720 29.700 -0.120 0.000 0.763 464 E HN 0.555 nan 8.360 nan 0.000 0.491 465 I N -3.200 117.242 120.570 -0.213 0.000 4.240 465 I HA 0.176 4.353 4.170 0.011 0.000 0.331 465 I C 1.079 177.048 176.117 -0.248 0.000 1.381 465 I CA -0.362 60.854 61.300 -0.141 0.000 1.136 465 I CB 0.476 38.470 38.000 -0.010 0.000 1.137 465 I HN -0.219 nan 8.210 nan 0.000 0.411 466 V N 1.724 121.241 119.914 -0.662 0.000 5.142 466 V HA 0.359 4.486 4.120 0.011 0.000 0.146 466 V C 0.467 176.193 176.094 -0.614 0.000 1.388 466 V CA 0.488 62.124 62.300 -1.106 0.000 1.215 466 V CB 0.046 30.380 31.823 -2.480 0.000 1.360 466 V HN 0.401 nan 8.190 nan 0.000 0.377 467 F N 0.000 119.667 119.950 -0.471 0.000 2.286 467 F HA 0.000 4.534 4.527 0.011 0.000 0.279 467 F CA 0.000 57.848 58.000 -0.253 0.000 1.383 467 F CB 0.000 38.885 39.000 -0.191 0.000 1.145 467 F HN 0.000 nan 8.300 nan 0.000 0.574