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 1css_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNLKDVLAS LIPKEQARIK TFRQQHGNTA VGQITVDMSY GGMRGMKGLI DATA SEQUENCE YETSVLDPDE GIRFRGFSIP ECQKLLPKAG GGEEPLPEGL FWLLVTGQIP DATA SEQUENCE TPEQVSWVSK EWAKRAALPS HVVTMLDNFP TNLHPMSQLS AAITALNSES DATA SEQUENCE NFARAYAEGI NRTKYWEFVY EDAMDLIAKL PCVAAKIYRN LYRAGSSIGA DATA SEQUENCE IDSKLDWSHN FTNMLGYTDP QFTELMRLYL TIHSDHEGGN VSAHTSHLVG DATA SEQUENCE SALSDPYLSF AAAMNGLAGP LHGLANQEVL LWLSQLQKDL GADASDEKLR DATA SEQUENCE DYIWNTLNSG RVVPGYGHAV LRKTDPRYTC QREFALKHLP SDPMFKLVAQ DATA SEQUENCE LYKIVPNVLL EQGKAKNPWP NVDAHSGVLL QYYGMTEMNY YTVLFGVSRA DATA SEQUENCE LGVLAQLIWS RALGFPLERP KSMSTAGLEK LSAGG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.519 174.600 -0.135 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 4 T N 2.681 117.092 114.554 -0.239 0.000 2.889 4 T HA 0.574 4.900 4.350 -0.040 0.000 0.291 4 T C -0.565 173.685 174.700 -0.750 0.000 0.995 4 T CA -0.178 61.659 62.100 -0.438 0.000 1.092 4 T CB 0.798 69.336 68.868 -0.550 0.000 0.954 4 T HN 0.455 nan 8.240 nan 0.000 0.506 5 N N 2.544 120.872 118.700 -0.620 0.000 2.699 5 N HA 0.135 4.850 4.740 -0.040 0.000 0.271 5 N C 0.528 175.797 175.510 -0.403 0.000 1.216 5 N CA -0.351 52.345 53.050 -0.590 0.000 0.844 5 N CB 0.668 39.024 38.487 -0.218 0.000 1.462 5 N HN 0.347 nan 8.380 nan 0.000 0.555 6 L N 4.244 125.184 121.223 -0.472 0.000 2.079 6 L HA -0.053 4.263 4.340 -0.040 0.000 0.210 6 L C 2.176 178.915 176.870 -0.218 0.000 1.081 6 L CA 1.937 56.614 54.840 -0.273 0.000 0.752 6 L CB -0.379 41.706 42.059 0.043 0.000 0.896 6 L HN 0.587 nan 8.230 nan 0.000 0.433 7 K N -0.857 119.417 120.400 -0.211 0.000 2.152 7 K HA -0.190 4.106 4.320 -0.040 0.000 0.206 7 K C 1.573 178.063 176.600 -0.183 0.000 1.048 7 K CA 1.590 57.635 56.287 -0.404 0.000 0.933 7 K CB -0.065 32.096 32.500 -0.565 0.000 0.721 7 K HN 0.447 nan 8.250 nan 0.000 0.447 8 D N -0.100 120.210 120.400 -0.149 0.000 2.194 8 D HA -0.098 4.518 4.640 -0.040 0.000 0.204 8 D C 1.873 178.105 176.300 -0.113 0.000 0.964 8 D CA 0.672 54.611 54.000 -0.100 0.000 0.846 8 D CB 0.112 40.861 40.800 -0.085 0.000 0.962 8 D HN 0.011 nan 8.370 nan 0.000 0.490 9 V N 1.195 121.018 119.914 -0.151 0.000 2.307 9 V HA -0.182 3.913 4.120 -0.040 0.000 0.245 9 V C 2.670 178.644 176.094 -0.201 0.000 1.045 9 V CA 1.018 63.227 62.300 -0.151 0.000 1.024 9 V CB -0.364 31.356 31.823 -0.172 0.000 0.651 9 V HN 0.170 nan 8.190 nan 0.000 0.449 10 L N 0.058 121.106 121.223 -0.290 0.000 2.083 10 L HA -0.171 4.145 4.340 -0.040 0.000 0.209 10 L C 2.678 179.246 176.870 -0.503 0.000 1.083 10 L CA 1.515 56.080 54.840 -0.460 0.000 0.752 10 L CB -0.673 41.021 42.059 -0.609 0.000 0.899 10 L HN 0.377 nan 8.230 nan 0.000 0.433 11 A N -1.138 121.514 122.820 -0.279 0.000 2.024 11 A HA -0.202 4.093 4.320 -0.040 0.000 0.220 11 A C 2.445 179.948 177.584 -0.135 0.000 1.164 11 A CA 2.185 54.141 52.037 -0.135 0.000 0.643 11 A CB -0.414 18.613 19.000 0.045 0.000 0.806 11 A HN 0.416 nan 8.150 nan 0.000 0.451 12 S N -0.986 114.640 115.700 -0.123 0.000 2.406 12 S HA 0.102 4.548 4.470 -0.040 0.000 0.224 12 S C 1.783 176.336 174.600 -0.077 0.000 1.030 12 S CA 0.704 58.856 58.200 -0.079 0.000 0.958 12 S CB -0.248 62.918 63.200 -0.056 0.000 0.811 12 S HN 0.502 nan 8.310 nan 0.000 0.489 13 L N 1.325 122.490 121.223 -0.097 0.000 2.027 13 L HA -0.044 4.271 4.340 -0.040 0.000 0.206 13 L C 2.022 178.901 176.870 0.014 0.000 1.074 13 L CA 1.063 55.895 54.840 -0.013 0.000 0.745 13 L CB -0.390 41.694 42.059 0.042 0.000 0.898 13 L HN 0.280 nan 8.230 nan 0.000 0.433 14 I N 0.064 120.539 120.570 -0.159 0.000 2.091 14 I HA -0.318 3.828 4.170 -0.040 0.000 0.240 14 I C -0.530 175.547 176.117 -0.066 0.000 1.046 14 I CA 1.873 63.046 61.300 -0.212 0.000 1.306 14 I CB -1.670 35.930 38.000 -0.666 0.000 1.018 14 I HN 0.278 nan 8.210 nan 0.000 0.404 15 P HA -0.152 nan 4.420 nan 0.000 0.220 15 P C 1.050 178.352 177.300 0.003 0.000 1.148 15 P CA 1.435 64.523 63.100 -0.020 0.000 0.803 15 P CB -0.173 31.516 31.700 -0.017 0.000 0.782 16 K N -0.114 120.288 120.400 0.003 0.000 2.076 16 K HA -0.049 4.247 4.320 -0.040 0.000 0.204 16 K C 1.801 178.411 176.600 0.016 0.000 1.051 16 K CA 0.929 57.220 56.287 0.007 0.000 0.949 16 K CB -0.611 31.888 32.500 -0.002 0.000 0.726 16 K HN 0.128 nan 8.250 nan 0.000 0.443 17 E N 1.847 122.067 120.200 0.033 0.000 2.106 17 E HA -0.133 4.193 4.350 -0.040 0.000 0.192 17 E C 2.139 178.773 176.600 0.057 0.000 0.984 17 E CA 1.018 57.433 56.400 0.025 0.000 0.806 17 E CB -0.079 29.644 29.700 0.039 0.000 0.750 17 E HN 0.391 nan 8.360 nan 0.000 0.458 18 Q N 0.303 120.144 119.800 0.069 0.000 2.061 18 Q HA -0.135 4.181 4.340 -0.040 0.000 0.204 18 Q C 2.189 178.233 176.000 0.073 0.000 0.984 18 Q CA 1.705 57.554 55.803 0.077 0.000 0.846 18 Q CB -0.235 28.537 28.738 0.056 0.000 0.902 18 Q HN 0.241 nan 8.270 nan 0.000 0.421 19 A N 1.656 124.507 122.820 0.053 0.000 1.877 19 A HA -0.253 4.042 4.320 -0.040 0.000 0.216 19 A C 2.066 179.687 177.584 0.061 0.000 1.186 19 A CA 1.761 53.828 52.037 0.050 0.000 0.620 19 A CB -0.656 18.364 19.000 0.033 0.000 0.822 19 A HN 0.379 nan 8.150 nan 0.000 0.443 20 R N -0.189 120.341 120.500 0.050 0.000 2.091 20 R HA -0.084 4.231 4.340 -0.040 0.000 0.238 20 R C 1.834 178.197 176.300 0.104 0.000 1.136 20 R CA 2.081 58.209 56.100 0.048 0.000 0.959 20 R CB -0.505 29.795 30.300 -0.001 0.000 0.856 20 R HN 0.475 nan 8.270 nan 0.000 0.437 21 I N 1.074 121.717 120.570 0.122 0.000 2.353 21 I HA -0.197 3.949 4.170 -0.040 0.000 0.248 21 I C 2.638 178.878 176.117 0.204 0.000 1.119 21 I CA 1.325 62.748 61.300 0.205 0.000 1.417 21 I CB -0.241 37.878 38.000 0.199 0.000 1.078 21 I HN 0.317 nan 8.210 nan 0.000 0.421 22 K N 0.904 121.387 120.400 0.140 0.000 2.002 22 K HA -0.184 4.112 4.320 -0.040 0.000 0.209 22 K C 1.955 178.618 176.600 0.105 0.000 1.048 22 K CA 2.161 58.512 56.287 0.107 0.000 0.930 22 K CB -0.253 32.295 32.500 0.080 0.000 0.714 22 K HN 0.130 nan 8.250 nan 0.000 0.438 23 T N 0.822 115.446 114.554 0.116 0.000 2.788 23 T HA -0.130 4.195 4.350 -0.040 0.000 0.268 23 T C 1.367 176.174 174.700 0.179 0.000 1.044 23 T CA 1.230 63.400 62.100 0.115 0.000 1.139 23 T CB -0.403 68.528 68.868 0.106 0.000 0.867 23 T HN 0.293 nan 8.240 nan 0.000 0.454 24 F N 2.520 122.502 119.950 0.053 0.000 2.095 24 F HA -0.051 4.451 4.527 -0.042 0.000 0.298 24 F C 2.238 178.095 175.800 0.096 0.000 1.104 24 F CA 1.157 59.207 58.000 0.083 0.000 1.232 24 F CB -0.371 38.663 39.000 0.056 0.000 0.987 24 F HN -0.042 nan 8.300 nan 0.000 0.475 25 R N -0.209 120.262 120.500 -0.047 0.000 2.235 25 R HA -0.100 4.215 4.340 -0.040 0.000 0.213 25 R C 2.200 178.432 176.300 -0.113 0.000 1.059 25 R CA 1.007 56.989 56.100 -0.196 0.000 0.997 25 R CB -0.305 29.952 30.300 -0.073 0.000 0.884 25 R HN 0.495 nan 8.270 nan 0.000 0.462 26 Q N 0.303 120.081 119.800 -0.035 0.000 2.046 26 Q HA -0.180 4.136 4.340 -0.040 0.000 0.200 26 Q C 1.912 177.866 176.000 -0.078 0.000 0.975 26 Q CA 1.409 57.192 55.803 -0.034 0.000 0.836 26 Q CB 0.103 28.842 28.738 0.002 0.000 0.896 26 Q HN 0.407 nan 8.270 nan 0.000 0.428 27 Q N -0.929 118.824 119.800 -0.079 0.000 2.096 27 Q HA -0.053 4.263 4.340 -0.040 0.000 0.197 27 Q C 0.995 176.746 176.000 -0.416 0.000 0.964 27 Q CA 0.826 56.509 55.803 -0.200 0.000 0.838 27 Q CB 0.428 29.091 28.738 -0.123 0.000 0.906 27 Q HN 0.379 nan 8.270 nan 0.000 0.444 28 H N -1.741 117.191 119.070 -0.231 0.000 2.581 28 H HA 0.234 4.766 4.556 -0.040 0.000 0.275 28 H C 1.351 176.482 175.328 -0.328 0.000 1.126 28 H CA 0.395 56.272 56.048 -0.286 0.000 1.097 28 H CB 0.760 30.279 29.762 -0.405 0.000 1.626 28 H HN 0.322 nan 8.280 nan 0.000 0.565 29 G N 1.745 110.426 108.800 -0.198 0.000 2.462 29 G HA2 -0.270 3.665 3.960 -0.040 0.000 0.220 29 G HA3 -0.270 3.665 3.960 -0.040 0.000 0.220 29 G C 1.417 176.256 174.900 -0.102 0.000 1.121 29 G CA 0.748 45.748 45.100 -0.167 0.000 0.758 29 G HN 0.441 nan 8.290 nan 0.000 0.559 30 N N 0.124 118.777 118.700 -0.078 0.000 2.280 30 N HA -0.002 4.714 4.740 -0.040 0.000 0.192 30 N C 0.044 175.537 175.510 -0.027 0.000 1.109 30 N CA 0.103 53.123 53.050 -0.049 0.000 0.855 30 N CB -0.164 38.296 38.487 -0.045 0.000 0.974 30 N HN -0.015 nan 8.380 nan 0.000 0.482 31 T N 1.536 116.085 114.554 -0.008 0.000 2.916 31 T HA 0.365 4.691 4.350 -0.040 0.000 0.303 31 T C 0.327 175.031 174.700 0.006 0.000 1.025 31 T CA -0.313 61.809 62.100 0.035 0.000 1.142 31 T CB 1.106 70.060 68.868 0.143 0.000 0.947 31 T HN 0.327 nan 8.240 nan 0.000 0.544 32 A N 2.542 125.367 122.820 0.008 0.000 2.328 32 A HA 0.480 4.776 4.320 -0.040 0.000 0.284 32 A C 1.242 178.826 177.584 -0.001 0.000 1.160 32 A CA -0.745 51.291 52.037 -0.002 0.000 0.818 32 A CB 0.266 19.265 19.000 -0.002 0.000 1.087 32 A HN 0.940 nan 8.150 nan 0.000 0.504 33 V N 0.515 120.425 119.914 -0.007 0.000 3.578 33 V HA 0.634 4.729 4.120 -0.040 0.000 0.290 33 V C 0.639 176.728 176.094 -0.009 0.000 1.376 33 V CA 0.676 62.972 62.300 -0.007 0.000 1.083 33 V CB -0.720 31.099 31.823 -0.007 0.000 0.911 33 V HN 1.603 nan 8.190 nan 0.000 0.433 34 G N -0.636 108.158 108.800 -0.009 0.000 2.349 34 G HA2 0.482 4.417 3.960 -0.040 0.000 0.294 34 G HA3 0.482 4.417 3.960 -0.040 0.000 0.294 34 G C -2.020 172.875 174.900 -0.008 0.000 1.380 34 G CA -0.705 44.390 45.100 -0.009 0.000 0.811 34 G HN 0.198 nan 8.290 nan 0.000 0.519 35 Q N -0.993 118.803 119.800 -0.006 0.000 2.458 35 Q HA 0.662 4.978 4.340 -0.040 0.000 0.282 35 Q C -0.935 175.062 176.000 -0.004 0.000 1.106 35 Q CA -0.886 54.914 55.803 -0.004 0.000 0.814 35 Q CB 3.062 31.799 28.738 -0.001 0.000 1.425 35 Q HN 0.473 nan 8.270 nan 0.000 0.437 36 I N 1.260 121.828 120.570 -0.003 0.000 2.404 36 I HA 0.336 4.482 4.170 -0.040 0.000 0.293 36 I C 0.111 176.231 176.117 0.005 0.000 0.992 36 I CA -0.411 60.887 61.300 -0.003 0.000 1.149 36 I CB 1.861 39.856 38.000 -0.009 0.000 1.315 36 I HN 0.645 nan 8.210 nan 0.000 0.446 37 T N 1.595 116.156 114.554 0.012 0.000 2.940 37 T HA 0.383 4.709 4.350 -0.040 0.000 0.288 37 T C 1.030 175.755 174.700 0.041 0.000 1.045 37 T CA -0.781 61.334 62.100 0.025 0.000 1.018 37 T CB 1.904 70.789 68.868 0.028 0.000 1.151 37 T HN 0.177 nan 8.240 nan 0.000 0.529 38 V N 0.976 120.930 119.914 0.066 0.000 2.324 38 V HA -0.170 3.925 4.120 -0.040 0.000 0.250 38 V C 2.404 178.616 176.094 0.196 0.000 1.060 38 V CA 2.177 64.554 62.300 0.129 0.000 1.042 38 V CB -0.771 31.142 31.823 0.150 0.000 0.650 38 V HN 0.889 nan 8.190 nan 0.000 0.450 39 D N -0.652 119.830 120.400 0.136 0.000 2.218 39 D HA -0.125 4.491 4.640 -0.040 0.000 0.204 39 D C 2.132 178.495 176.300 0.106 0.000 0.976 39 D CA 1.221 55.299 54.000 0.131 0.000 0.853 39 D CB -0.168 40.672 40.800 0.067 0.000 0.939 39 D HN 0.402 nan 8.370 nan 0.000 0.481 40 M N -0.228 119.409 119.600 0.063 0.000 2.254 40 M HA -0.079 4.377 4.480 -0.040 0.000 0.265 40 M C 2.194 178.507 176.300 0.021 0.000 1.066 40 M CA 0.743 56.064 55.300 0.034 0.000 1.123 40 M CB 0.138 32.746 32.600 0.012 0.000 1.388 40 M HN -0.157 nan 8.290 nan 0.000 0.425 41 S N -0.618 115.083 115.700 0.002 0.000 2.368 41 S HA -0.098 4.347 4.470 -0.040 0.000 0.224 41 S C 1.622 176.148 174.600 -0.124 0.000 1.029 41 S CA 1.096 59.242 58.200 -0.089 0.000 0.988 41 S CB -0.288 62.814 63.200 -0.163 0.000 0.838 41 S HN 0.406 nan 8.310 nan 0.000 0.462 42 Y N 1.315 121.614 120.300 -0.002 0.000 2.395 42 Y HA 0.157 4.684 4.550 -0.039 0.000 0.293 42 Y C 2.342 178.239 175.900 -0.006 0.000 1.123 42 Y CA 0.506 58.604 58.100 -0.003 0.000 1.227 42 Y CB -0.470 37.989 38.460 -0.003 0.000 1.012 42 Y HN 0.323 nan 8.280 nan 0.000 0.552 43 G N -0.898 107.987 108.800 0.142 0.000 3.327 43 G HA2 0.311 4.247 3.960 -0.040 0.000 0.240 43 G HA3 0.311 4.247 3.960 -0.040 0.000 0.240 43 G C 1.157 176.076 174.900 0.032 0.000 1.222 43 G CA 0.197 45.341 45.100 0.073 0.000 0.871 43 G HN 0.505 nan 8.290 nan 0.000 0.525 44 G N 0.405 109.219 108.800 0.022 0.000 2.273 44 G HA2 -0.302 3.634 3.960 -0.040 0.000 0.280 44 G HA3 -0.302 3.634 3.960 -0.040 0.000 0.280 44 G C 0.842 175.741 174.900 -0.001 0.000 1.047 44 G CA 0.317 45.420 45.100 0.005 0.000 0.869 44 G HN 0.930 nan 8.290 nan 0.000 0.502 45 M N -2.905 116.694 119.600 -0.002 0.000 2.682 45 M HA -0.200 4.256 4.480 -0.040 0.000 0.196 45 M C 1.009 177.300 176.300 -0.015 0.000 0.542 45 M CA 1.418 56.712 55.300 -0.010 0.000 0.593 45 M CB -0.730 31.863 32.600 -0.012 0.000 2.183 45 M HN 0.474 nan 8.290 nan 0.000 0.663 46 R N 1.055 121.550 120.500 -0.007 0.000 2.484 46 R HA 0.321 4.636 4.340 -0.040 0.000 0.293 46 R C 1.314 177.609 176.300 -0.009 0.000 1.023 46 R CA 1.928 58.021 56.100 -0.011 0.000 1.037 46 R CB 0.115 30.413 30.300 -0.003 0.000 0.951 46 R HN 0.513 nan 8.270 nan 0.000 0.418 47 G N 3.188 111.978 108.800 -0.016 0.000 2.176 47 G HA2 -0.294 3.641 3.960 -0.040 0.000 0.253 47 G HA3 -0.294 3.641 3.960 -0.040 0.000 0.253 47 G C 0.069 174.956 174.900 -0.022 0.000 0.979 47 G CA 0.284 45.376 45.100 -0.015 0.000 0.641 47 G HN 0.519 nan 8.290 nan 0.000 0.530 48 M N 0.613 120.195 119.600 -0.029 0.000 2.180 48 M HA 0.338 4.794 4.480 -0.040 0.000 0.358 48 M C 0.357 176.628 176.300 -0.049 0.000 1.233 48 M CA -0.041 55.239 55.300 -0.033 0.000 1.114 48 M CB 1.104 33.685 32.600 -0.031 0.000 1.594 48 M HN -0.004 nan 8.290 nan 0.000 0.467 49 K N 2.039 122.412 120.400 -0.044 0.000 2.262 49 K HA 0.216 4.512 4.320 -0.040 0.000 0.288 49 K C 0.860 177.424 176.600 -0.060 0.000 1.090 49 K CA -0.177 56.079 56.287 -0.052 0.000 0.918 49 K CB 0.378 32.854 32.500 -0.039 0.000 1.139 49 K HN 0.956 nan 8.250 nan 0.000 0.462 50 G N 3.243 111.991 108.800 -0.087 0.000 3.079 50 G HA2 0.203 4.139 3.960 -0.040 0.000 0.233 50 G HA3 0.203 4.139 3.960 -0.040 0.000 0.233 50 G C -0.010 174.829 174.900 -0.102 0.000 1.062 50 G CA -0.079 44.968 45.100 -0.088 0.000 0.809 50 G HN 0.367 nan 8.290 nan 0.000 0.535 51 L N 0.250 121.400 121.223 -0.123 0.000 2.479 51 L HA 0.561 4.876 4.340 -0.040 0.000 0.255 51 L C -1.123 175.703 176.870 -0.073 0.000 1.026 51 L CA -1.233 53.537 54.840 -0.117 0.000 0.842 51 L CB 2.229 44.153 42.059 -0.226 0.000 1.444 51 L HN -0.245 nan 8.230 nan 0.000 0.409 52 I N 1.484 122.024 120.570 -0.050 0.000 2.336 52 I HA 0.353 4.499 4.170 -0.040 0.000 0.292 52 I C -1.318 174.922 176.117 0.205 0.000 0.991 52 I CA -0.256 61.062 61.300 0.031 0.000 1.227 52 I CB 1.253 39.220 38.000 -0.054 0.000 1.366 52 I HN 0.526 nan 8.210 nan 0.000 0.466 53 Y N 5.777 126.101 120.300 0.040 0.000 2.330 53 Y HA 0.258 4.781 4.550 -0.045 0.000 0.324 53 Y C 0.858 176.779 175.900 0.036 0.000 1.093 53 Y CA -0.438 57.700 58.100 0.062 0.000 1.103 53 Y CB 1.520 39.953 38.460 -0.045 0.000 1.183 53 Y HN 0.561 nan 8.280 nan 0.000 0.433 54 E N 1.215 121.329 120.200 -0.144 0.000 2.170 54 E HA -0.083 4.243 4.350 -0.040 0.000 0.191 54 E C 1.771 178.277 176.600 -0.156 0.000 0.981 54 E CA 1.447 57.744 56.400 -0.173 0.000 0.830 54 E CB 0.083 29.577 29.700 -0.343 0.000 0.775 54 E HN 0.863 nan 8.360 nan 0.000 0.470 55 T N -0.569 113.878 114.554 -0.178 0.000 2.867 55 T HA -0.064 4.262 4.350 -0.040 0.000 0.268 55 T C 1.217 176.020 174.700 0.171 0.000 1.057 55 T CA 0.876 62.966 62.100 -0.016 0.000 1.136 55 T CB -0.075 68.785 68.868 -0.013 0.000 0.874 55 T HN 0.114 nan 8.240 nan 0.000 0.466 56 S N -0.926 114.923 115.700 0.250 0.000 2.565 56 S HA 0.666 5.112 4.470 -0.040 0.000 0.269 56 S C -1.542 173.128 174.600 0.117 0.000 1.153 56 S CA -0.988 57.338 58.200 0.210 0.000 0.835 56 S CB 2.207 65.599 63.200 0.320 0.000 1.122 56 S HN 0.207 nan 8.310 nan 0.000 0.462 57 V N 1.788 121.691 119.914 -0.017 0.000 2.686 57 V HA 0.613 4.708 4.120 -0.040 0.000 0.306 57 V C -1.203 174.794 176.094 -0.161 0.000 1.065 57 V CA -0.622 61.635 62.300 -0.072 0.000 0.894 57 V CB 1.633 33.416 31.823 -0.068 0.000 1.004 57 V HN 0.947 nan 8.190 nan 0.000 0.424 58 L N 3.588 124.694 121.223 -0.196 0.000 2.295 58 L HA 0.696 5.011 4.340 -0.040 0.000 0.285 58 L C -0.460 176.311 176.870 -0.166 0.000 1.035 58 L CA 0.217 54.904 54.840 -0.255 0.000 0.806 58 L CB 1.520 43.354 42.059 -0.376 0.000 1.214 58 L HN 0.798 nan 8.230 nan 0.000 0.426 59 D N 5.329 125.638 120.400 -0.150 0.000 2.232 59 D HA 0.440 5.056 4.640 -0.040 0.000 0.242 59 D C -1.932 174.313 176.300 -0.092 0.000 1.093 59 D CA -1.904 52.032 54.000 -0.106 0.000 0.845 59 D CB 2.016 42.756 40.800 -0.100 0.000 1.124 59 D HN 0.360 nan 8.370 nan 0.000 0.467 60 P HA -0.081 nan 4.420 nan 0.000 0.219 60 P C 0.144 177.422 177.300 -0.037 0.000 1.146 60 P CA 1.000 64.079 63.100 -0.034 0.000 0.808 60 P CB 0.324 32.019 31.700 -0.008 0.000 0.779 61 D N -1.199 119.171 120.400 -0.049 0.000 2.431 61 D HA -0.004 4.612 4.640 -0.040 0.000 0.235 61 D C 1.616 177.870 176.300 -0.077 0.000 0.980 61 D CA 0.686 54.652 54.000 -0.055 0.000 0.912 61 D CB -0.097 40.675 40.800 -0.046 0.000 1.056 61 D HN 0.235 nan 8.370 nan 0.000 0.494 62 E N 0.393 120.545 120.200 -0.080 0.000 2.400 62 E HA 0.272 4.597 4.350 -0.040 0.000 0.195 62 E C 0.837 177.378 176.600 -0.099 0.000 1.012 62 E CA 0.225 56.574 56.400 -0.085 0.000 0.875 62 E CB 0.793 30.445 29.700 -0.078 0.000 0.859 62 E HN 0.231 nan 8.360 nan 0.000 0.498 63 G N 1.064 109.797 108.800 -0.112 0.000 2.627 63 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.214 63 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.214 63 G C -0.587 174.209 174.900 -0.173 0.000 1.331 63 G CA -0.460 44.566 45.100 -0.123 0.000 0.891 63 G HN 0.142 nan 8.290 nan 0.000 0.539 64 I N 0.843 121.295 120.570 -0.197 0.000 2.575 64 I HA 0.593 4.739 4.170 -0.040 0.000 0.285 64 I C 0.837 176.708 176.117 -0.411 0.000 1.085 64 I CA -0.130 60.969 61.300 -0.335 0.000 1.403 64 I CB 0.526 38.326 38.000 -0.333 0.000 1.409 64 I HN 0.555 nan 8.210 nan 0.000 0.557 65 R N 6.372 126.638 120.500 -0.390 0.000 2.561 65 R HA 0.413 4.728 4.340 -0.040 0.000 0.297 65 R C -1.615 174.538 176.300 -0.245 0.000 0.969 65 R CA -0.642 55.284 56.100 -0.290 0.000 0.879 65 R CB 1.328 31.534 30.300 -0.157 0.000 1.178 65 R HN 0.362 nan 8.270 nan 0.000 0.445 66 F N 3.091 123.108 119.950 0.111 0.000 2.334 66 F HA 0.329 4.830 4.527 -0.044 0.000 0.367 66 F C 0.763 176.659 175.800 0.161 0.000 1.115 66 F CA -0.890 57.195 58.000 0.141 0.000 1.116 66 F CB 0.902 40.009 39.000 0.179 0.000 1.230 66 F HN 0.373 nan 8.300 nan 0.000 0.484 67 R N 2.082 122.718 120.500 0.227 0.000 3.516 67 R HA -0.232 4.084 4.340 -0.040 0.000 0.271 67 R C 1.177 177.440 176.300 -0.063 0.000 1.098 67 R CA 0.807 56.968 56.100 0.101 0.000 0.732 67 R CB -1.986 28.417 30.300 0.172 0.000 1.152 67 R HN 1.180 nan 8.270 nan 0.000 0.455 68 G N -1.740 106.982 108.800 -0.130 0.000 2.234 68 G HA2 -0.334 3.602 3.960 -0.040 0.000 0.235 68 G HA3 -0.334 3.602 3.960 -0.040 0.000 0.235 68 G C 0.039 174.668 174.900 -0.451 0.000 0.997 68 G CA 0.194 45.080 45.100 -0.358 0.000 0.623 68 G HN 0.259 nan 8.290 nan 0.000 0.514 69 F N 2.608 122.587 119.950 0.048 0.000 2.421 69 F HA 0.656 5.158 4.527 -0.042 0.000 0.337 69 F C 1.093 176.915 175.800 0.036 0.000 1.105 69 F CA -0.306 57.729 58.000 0.058 0.000 1.049 69 F CB 1.768 40.835 39.000 0.111 0.000 1.139 69 F HN 0.260 nan 8.300 nan 0.000 0.479 70 S N 2.482 118.292 115.700 0.184 0.000 2.645 70 S HA 0.379 4.824 4.470 -0.040 0.000 0.266 70 S C 1.218 175.906 174.600 0.146 0.000 1.258 70 S CA -0.692 57.548 58.200 0.067 0.000 0.990 70 S CB 0.742 63.959 63.200 0.029 0.000 0.967 70 S HN 0.633 nan 8.310 nan 0.000 0.556 71 I N 1.272 121.895 120.570 0.088 0.000 2.163 71 I HA -0.096 4.050 4.170 -0.040 0.000 0.243 71 I C -0.771 175.412 176.117 0.110 0.000 1.085 71 I CA 1.192 62.582 61.300 0.149 0.000 1.347 71 I CB -1.434 36.624 38.000 0.096 0.000 1.044 71 I HN 0.517 nan 8.210 nan 0.000 0.408 72 P HA -0.170 nan 4.420 nan 0.000 0.216 72 P C 1.342 178.682 177.300 0.066 0.000 1.150 72 P CA 1.492 64.624 63.100 0.053 0.000 0.837 72 P CB -0.012 31.709 31.700 0.035 0.000 0.786 73 E N -1.256 119.004 120.200 0.099 0.000 2.072 73 E HA -0.153 4.173 4.350 -0.040 0.000 0.191 73 E C 1.993 178.625 176.600 0.054 0.000 0.985 73 E CA 1.176 57.645 56.400 0.115 0.000 0.801 73 E CB -0.549 29.301 29.700 0.249 0.000 0.750 73 E HN 0.195 nan 8.360 nan 0.000 0.452 74 C N 0.438 119.794 119.300 0.094 0.000 2.440 74 C HA -0.110 4.326 4.460 -0.040 0.000 0.278 74 C C 2.675 177.674 174.990 0.015 0.000 1.295 74 C CA 0.560 59.598 59.018 0.033 0.000 1.738 74 C CB -0.692 27.131 27.740 0.139 0.000 1.987 74 C HN 0.475 nan 8.230 nan 0.000 0.492 75 Q N 1.063 120.890 119.800 0.044 0.000 2.135 75 Q HA -0.249 4.067 4.340 -0.040 0.000 0.204 75 Q C 2.245 178.252 176.000 0.011 0.000 0.981 75 Q CA 2.089 57.912 55.803 0.032 0.000 0.856 75 Q CB -0.070 28.693 28.738 0.041 0.000 0.902 75 Q HN 0.782 nan 8.270 nan 0.000 0.425 76 K N -0.469 119.936 120.400 0.007 0.000 2.076 76 K HA -0.076 4.220 4.320 -0.040 0.000 0.204 76 K C 1.671 178.253 176.600 -0.031 0.000 1.051 76 K CA 1.048 57.332 56.287 -0.005 0.000 0.949 76 K CB -0.034 32.469 32.500 0.006 0.000 0.726 76 K HN 0.191 nan 8.250 nan 0.000 0.443 77 L N 1.197 122.380 121.223 -0.065 0.000 2.209 77 L HA 0.153 4.469 4.340 -0.040 0.000 0.207 77 L C 0.805 177.608 176.870 -0.113 0.000 1.094 77 L CA -0.074 54.698 54.840 -0.112 0.000 0.790 77 L CB -0.206 41.720 42.059 -0.222 0.000 0.932 77 L HN 0.101 nan 8.230 nan 0.000 0.447 78 L N 0.893 122.059 121.223 -0.096 0.000 2.426 78 L HA 0.179 4.495 4.340 -0.040 0.000 0.271 78 L C -2.032 174.806 176.870 -0.054 0.000 1.169 78 L CA -1.966 52.827 54.840 -0.078 0.000 0.836 78 L CB -0.195 41.832 42.059 -0.054 0.000 1.112 78 L HN -0.224 nan 8.230 nan 0.000 0.465 79 P HA 0.121 nan 4.420 nan 0.000 0.267 79 P C -0.965 176.321 177.300 -0.022 0.000 1.200 79 P CA 0.020 63.091 63.100 -0.048 0.000 0.772 79 P CB 0.662 32.322 31.700 -0.066 0.000 0.855 80 K N 0.933 121.325 120.400 -0.013 0.000 2.313 80 K HA 0.736 5.031 4.320 -0.040 0.000 0.235 80 K C -0.169 176.435 176.600 0.006 0.000 1.035 80 K CA -0.916 55.373 56.287 0.002 0.000 0.868 80 K CB 1.313 33.815 32.500 0.003 0.000 1.232 80 K HN 0.412 nan 8.250 nan 0.000 0.459 81 A N 0.192 123.022 122.820 0.015 0.000 2.313 81 A HA 0.456 4.752 4.320 -0.040 0.000 0.261 81 A C 0.261 177.854 177.584 0.016 0.000 1.090 81 A CA -0.011 52.040 52.037 0.022 0.000 0.807 81 A CB -0.036 18.980 19.000 0.027 0.000 1.055 81 A HN 0.722 nan 8.150 nan 0.000 0.492 82 G N -0.659 108.153 108.800 0.021 0.000 2.307 82 G HA2 0.500 4.436 3.960 -0.040 0.000 0.271 82 G HA3 0.500 4.436 3.960 -0.040 0.000 0.271 82 G C 1.144 176.053 174.900 0.015 0.000 1.191 82 G CA 0.607 45.717 45.100 0.016 0.000 1.024 82 G HN 2.282 nan 8.290 nan 0.000 0.441 83 G N 1.292 110.098 108.800 0.010 0.000 2.176 83 G HA2 0.006 3.942 3.960 -0.040 0.000 0.253 83 G HA3 0.006 3.942 3.960 -0.040 0.000 0.253 83 G C 0.842 175.747 174.900 0.008 0.000 0.979 83 G CA 0.455 45.560 45.100 0.010 0.000 0.641 83 G HN 1.477 nan 8.290 nan 0.000 0.530 84 G N -1.195 107.609 108.800 0.008 0.000 2.547 84 G HA2 0.609 4.545 3.960 -0.040 0.000 0.291 84 G HA3 0.609 4.545 3.960 -0.040 0.000 0.291 84 G C 0.419 175.328 174.900 0.015 0.000 1.211 84 G CA 0.463 45.568 45.100 0.008 0.000 0.950 84 G HN 0.252 nan 8.290 nan 0.000 0.504 85 E N -1.156 119.060 120.200 0.025 0.000 2.467 85 E HA 0.036 4.362 4.350 -0.040 0.000 0.213 85 E C -0.138 176.488 176.600 0.045 0.000 0.823 85 E CA -0.099 56.322 56.400 0.035 0.000 1.233 85 E CB 0.604 30.335 29.700 0.053 0.000 1.233 85 E HN 0.420 nan 8.360 nan 0.000 0.585 86 E N 2.647 122.878 120.200 0.051 0.000 2.301 86 E HA 0.223 4.549 4.350 -0.040 0.000 0.275 86 E C -2.367 174.255 176.600 0.035 0.000 1.030 86 E CA -2.422 54.010 56.400 0.054 0.000 0.852 86 E CB 0.698 30.435 29.700 0.061 0.000 1.060 86 E HN 0.040 nan 8.360 nan 0.000 0.401 87 P HA 0.064 nan 4.420 nan 0.000 0.269 87 P C -0.075 177.253 177.300 0.047 0.000 1.209 87 P CA 0.016 63.134 63.100 0.029 0.000 0.776 87 P CB 0.698 32.413 31.700 0.025 0.000 0.876 88 L N 5.362 126.614 121.223 0.049 0.000 2.331 88 L HA 0.163 4.479 4.340 -0.040 0.000 0.278 88 L C -0.963 175.975 176.870 0.113 0.000 1.106 88 L CA -1.863 53.028 54.840 0.086 0.000 0.824 88 L CB 1.163 43.260 42.059 0.062 0.000 1.142 88 L HN 0.257 nan 8.230 nan 0.000 0.443 89 P HA -0.120 nan 4.420 nan 0.000 0.222 89 P C 0.887 178.302 177.300 0.192 0.000 1.147 89 P CA 0.877 64.103 63.100 0.211 0.000 0.790 89 P CB 0.406 32.323 31.700 0.361 0.000 0.780 90 E N 0.016 120.292 120.200 0.127 0.000 2.085 90 E HA -0.124 4.201 4.350 -0.040 0.000 0.194 90 E C 2.328 178.980 176.600 0.087 0.000 0.994 90 E CA 1.768 58.133 56.400 -0.057 0.000 0.801 90 E CB -1.242 28.337 29.700 -0.201 0.000 0.743 90 E HN 0.266 nan 8.360 nan 0.000 0.453 91 G N 0.411 109.255 108.800 0.074 0.000 2.408 91 G HA2 -0.215 3.721 3.960 -0.040 0.000 0.217 91 G HA3 -0.215 3.721 3.960 -0.040 0.000 0.217 91 G C 1.510 176.490 174.900 0.133 0.000 1.150 91 G CA 0.592 45.737 45.100 0.076 0.000 0.776 91 G HN 0.219 nan 8.290 nan 0.000 0.542 92 L N -0.353 120.932 121.223 0.103 0.000 2.083 92 L HA 0.143 4.459 4.340 -0.040 0.000 0.209 92 L C 2.403 179.354 176.870 0.135 0.000 1.083 92 L CA 1.489 56.357 54.840 0.047 0.000 0.752 92 L CB -0.538 41.494 42.059 -0.045 0.000 0.899 92 L HN 0.208 nan 8.230 nan 0.000 0.433 93 F N -0.890 119.115 119.950 0.092 0.000 2.102 93 F HA -0.273 4.228 4.527 -0.044 0.000 0.298 93 F C 2.279 178.188 175.800 0.181 0.000 1.105 93 F CA 2.039 60.122 58.000 0.138 0.000 1.239 93 F CB -0.656 38.478 39.000 0.224 0.000 0.991 93 F HN 0.322 nan 8.300 nan 0.000 0.474 94 W N 0.982 122.303 121.300 0.036 0.000 2.338 94 W HA -0.264 4.373 4.660 -0.039 0.000 0.304 94 W C 2.153 178.627 176.519 -0.075 0.000 1.212 94 W CA 1.858 59.178 57.345 -0.042 0.000 1.264 94 W CB -0.837 28.640 29.460 0.028 0.000 1.142 94 W HN 0.240 nan 8.180 nan 0.000 0.512 95 L N 1.199 122.583 121.223 0.268 0.000 2.046 95 L HA -0.197 4.118 4.340 -0.040 0.000 0.208 95 L C 2.465 179.368 176.870 0.056 0.000 1.077 95 L CA 1.992 56.939 54.840 0.178 0.000 0.747 95 L CB -1.127 41.013 42.059 0.135 0.000 0.896 95 L HN -0.058 nan 8.230 nan 0.000 0.432 96 L N -1.693 119.518 121.223 -0.019 0.000 2.056 96 L HA -0.174 4.142 4.340 -0.040 0.000 0.207 96 L C 2.461 179.268 176.870 -0.105 0.000 1.078 96 L CA 0.976 55.791 54.840 -0.041 0.000 0.749 96 L CB -0.665 41.365 42.059 -0.048 0.000 0.901 96 L HN 0.134 nan 8.230 nan 0.000 0.433 97 V N -0.227 119.534 119.914 -0.255 0.000 2.379 97 V HA -0.212 3.884 4.120 -0.040 0.000 0.245 97 V C 2.589 178.691 176.094 0.012 0.000 1.044 97 V CA 2.323 64.529 62.300 -0.156 0.000 1.036 97 V CB -0.390 31.120 31.823 -0.520 0.000 0.664 97 V HN 0.674 nan 8.190 nan 0.000 0.453 98 T N -3.670 110.764 114.554 -0.201 0.000 3.037 98 T HA 0.289 4.615 4.350 -0.040 0.000 0.251 98 T C 1.566 176.240 174.700 -0.042 0.000 1.079 98 T CA 1.029 63.048 62.100 -0.135 0.000 1.067 98 T CB 0.784 69.451 68.868 -0.335 0.000 0.948 98 T HN 0.932 nan 8.240 nan 0.000 0.496 99 G N 1.029 109.822 108.800 -0.012 0.000 2.159 99 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.256 99 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.256 99 G C -0.233 174.753 174.900 0.143 0.000 0.977 99 G CA 0.243 45.365 45.100 0.038 0.000 0.652 99 G HN 0.725 nan 8.290 nan 0.000 0.531 100 Q N -0.411 119.496 119.800 0.179 0.000 2.377 100 Q HA 0.649 4.965 4.340 -0.040 0.000 0.271 100 Q C 0.313 176.476 176.000 0.272 0.000 1.077 100 Q CA -1.110 54.831 55.803 0.230 0.000 0.820 100 Q CB 2.017 30.898 28.738 0.238 0.000 1.347 100 Q HN 0.250 nan 8.270 nan 0.000 0.444 101 I N 4.234 124.883 120.570 0.132 0.000 2.598 101 I HA 0.103 4.249 4.170 -0.040 0.000 0.284 101 I C -1.856 174.245 176.117 -0.025 0.000 1.140 101 I CA -1.264 60.032 61.300 -0.007 0.000 1.420 101 I CB 0.015 37.931 38.000 -0.140 0.000 1.387 101 I HN 0.375 nan 8.210 nan 0.000 0.553 102 P HA 0.229 nan 4.420 nan 0.000 0.280 102 P C -0.367 176.729 177.300 -0.340 0.000 1.272 102 P CA -0.342 62.478 63.100 -0.468 0.000 0.819 102 P CB 0.834 32.037 31.700 -0.829 0.000 1.122 103 T N -3.021 111.295 114.554 -0.397 0.000 2.874 103 T HA 0.309 4.635 4.350 -0.040 0.000 0.281 103 T C -1.853 172.697 174.700 -0.248 0.000 0.994 103 T CA -1.737 60.210 62.100 -0.255 0.000 1.015 103 T CB 0.189 68.932 68.868 -0.209 0.000 1.028 103 T HN 0.164 nan 8.240 nan 0.000 0.523 104 P HA 0.042 nan 4.420 nan 0.000 0.221 104 P C 1.117 178.341 177.300 -0.127 0.000 1.150 104 P CA 0.771 63.795 63.100 -0.127 0.000 0.800 104 P CB 0.099 31.751 31.700 -0.081 0.000 0.787 105 E N -0.141 119.978 120.200 -0.136 0.000 2.072 105 E HA -0.168 4.158 4.350 -0.040 0.000 0.191 105 E C 2.212 178.730 176.600 -0.136 0.000 0.985 105 E CA 1.198 57.534 56.400 -0.108 0.000 0.801 105 E CB -0.701 28.940 29.700 -0.098 0.000 0.750 105 E HN 0.323 nan 8.360 nan 0.000 0.452 106 Q N -0.266 119.357 119.800 -0.293 0.000 2.124 106 Q HA -0.105 4.211 4.340 -0.040 0.000 0.202 106 Q C 2.149 177.972 176.000 -0.296 0.000 0.977 106 Q CA 1.112 56.627 55.803 -0.479 0.000 0.850 106 Q CB 0.060 28.134 28.738 -1.106 0.000 0.901 106 Q HN 0.144 nan 8.270 nan 0.000 0.429 107 V N 0.716 120.470 119.914 -0.267 0.000 2.343 107 V HA -0.260 3.836 4.120 -0.040 0.000 0.247 107 V C 2.207 178.248 176.094 -0.088 0.000 1.051 107 V CA 2.049 64.256 62.300 -0.154 0.000 1.036 107 V CB -0.592 31.149 31.823 -0.136 0.000 0.654 107 V HN 0.465 nan 8.190 nan 0.000 0.451 108 S N -1.379 114.288 115.700 -0.056 0.000 2.447 108 S HA -0.250 4.195 4.470 -0.040 0.000 0.233 108 S C 1.567 176.163 174.600 -0.008 0.000 1.006 108 S CA 1.248 59.428 58.200 -0.033 0.000 0.957 108 S CB -0.746 62.445 63.200 -0.014 0.000 0.773 108 S HN 0.771 nan 8.310 nan 0.000 0.507 109 W N 2.621 123.840 121.300 -0.136 0.000 2.381 109 W HA -0.025 4.610 4.660 -0.041 0.000 0.301 109 W C 1.837 178.269 176.519 -0.144 0.000 1.205 109 W CA 0.935 58.223 57.345 -0.094 0.000 1.285 109 W CB -0.413 29.017 29.460 -0.050 0.000 1.133 109 W HN 0.081 nan 8.180 nan 0.000 0.521 110 V N 0.653 120.496 119.914 -0.118 0.000 2.287 110 V HA -0.360 3.736 4.120 -0.040 0.000 0.248 110 V C 2.398 177.964 176.094 -0.880 0.000 1.053 110 V CA 2.347 64.261 62.300 -0.644 0.000 1.027 110 V CB -1.437 30.062 31.823 -0.540 0.000 0.646 110 V HN 0.184 nan 8.190 nan 0.000 0.447 111 S N -0.492 114.914 115.700 -0.490 0.000 2.370 111 S HA -0.269 4.177 4.470 -0.040 0.000 0.226 111 S C 2.019 176.493 174.600 -0.209 0.000 1.033 111 S CA 1.862 59.901 58.200 -0.269 0.000 1.011 111 S CB -0.306 62.837 63.200 -0.094 0.000 0.852 111 S HN 0.570 nan 8.310 nan 0.000 0.457 112 K N 0.699 120.939 120.400 -0.267 0.000 2.103 112 K HA -0.027 4.269 4.320 -0.040 0.000 0.204 112 K C 2.257 178.685 176.600 -0.285 0.000 1.052 112 K CA 0.972 57.128 56.287 -0.217 0.000 0.945 112 K CB -0.095 32.287 32.500 -0.195 0.000 0.722 112 K HN 0.095 nan 8.250 nan 0.000 0.443 113 E N -0.109 119.749 120.200 -0.571 0.000 2.077 113 E HA -0.181 4.145 4.350 -0.040 0.000 0.193 113 E C 1.381 177.885 176.600 -0.160 0.000 0.989 113 E CA 1.325 57.410 56.400 -0.524 0.000 0.800 113 E CB -0.089 29.000 29.700 -1.019 0.000 0.746 113 E HN 0.310 nan 8.360 nan 0.000 0.452 114 W N 0.142 121.259 121.300 -0.305 0.000 2.425 114 W HA 0.151 4.790 4.660 -0.034 0.000 0.277 114 W C 2.203 178.677 176.519 -0.075 0.000 1.231 114 W CA 0.862 58.083 57.345 -0.207 0.000 1.248 114 W CB -1.122 28.173 29.460 -0.276 0.000 1.117 114 W HN 0.200 nan 8.180 nan 0.000 0.568 115 A N 0.350 123.247 122.820 0.128 0.000 1.970 115 A HA -0.130 4.166 4.320 -0.040 0.000 0.216 115 A C 2.036 179.648 177.584 0.045 0.000 1.170 115 A CA 1.218 53.312 52.037 0.094 0.000 0.645 115 A CB -0.438 18.595 19.000 0.054 0.000 0.816 115 A HN 0.226 nan 8.150 nan 0.000 0.447 116 K N -0.353 120.052 120.400 0.008 0.000 2.148 116 K HA -0.069 4.227 4.320 -0.040 0.000 0.204 116 K C 1.795 178.405 176.600 0.016 0.000 1.050 116 K CA 1.257 57.544 56.287 -0.001 0.000 0.942 116 K CB -0.112 32.370 32.500 -0.029 0.000 0.724 116 K HN 0.374 nan 8.250 nan 0.000 0.446 117 R N 0.478 120.994 120.500 0.027 0.000 2.317 117 R HA 0.161 4.477 4.340 -0.040 0.000 0.208 117 R C 0.253 176.568 176.300 0.025 0.000 0.914 117 R CA -0.112 56.004 56.100 0.027 0.000 1.060 117 R CB 0.446 30.759 30.300 0.021 0.000 1.015 117 R HN -0.002 nan 8.270 nan 0.000 0.498 118 A N 1.826 124.666 122.820 0.033 0.000 2.410 118 A HA 0.580 4.875 4.320 -0.040 0.000 0.292 118 A C -0.252 177.344 177.584 0.021 0.000 1.232 118 A CA -0.035 52.018 52.037 0.026 0.000 0.893 118 A CB 0.090 19.116 19.000 0.043 0.000 1.131 118 A HN 0.266 nan 8.150 nan 0.000 0.530 119 A N 3.290 126.120 122.820 0.017 0.000 2.532 119 A HA 0.597 4.893 4.320 -0.040 0.000 0.296 119 A C -1.025 176.564 177.584 0.008 0.000 1.058 119 A CA -0.448 51.597 52.037 0.014 0.000 0.729 119 A CB 0.747 19.758 19.000 0.018 0.000 1.285 119 A HN 0.716 nan 8.150 nan 0.000 0.396 120 L N 3.323 124.544 121.223 -0.003 0.000 2.317 120 L HA 0.567 4.883 4.340 -0.040 0.000 0.281 120 L C -1.931 174.920 176.870 -0.032 0.000 1.024 120 L CA -1.938 52.887 54.840 -0.024 0.000 0.810 120 L CB 1.793 43.830 42.059 -0.035 0.000 1.240 120 L HN 0.557 nan 8.230 nan 0.000 0.427 121 P HA 0.110 nan 4.420 nan 0.000 0.275 121 P C 0.530 177.796 177.300 -0.056 0.000 1.228 121 P CA -0.491 62.600 63.100 -0.015 0.000 0.786 121 P CB 1.095 32.828 31.700 0.055 0.000 0.927 122 S N 1.477 117.189 115.700 0.020 0.000 2.419 122 S HA -0.257 4.189 4.470 -0.040 0.000 0.233 122 S C 1.723 176.321 174.600 -0.004 0.000 1.016 122 S CA 1.458 59.659 58.200 0.002 0.000 0.974 122 S CB -1.537 61.676 63.200 0.023 0.000 0.786 122 S HN 0.755 nan 8.310 nan 0.000 0.492 123 H N 0.271 119.316 119.070 -0.042 0.000 2.423 123 H HA 0.163 4.694 4.556 -0.043 0.000 0.297 123 H C 1.723 177.011 175.328 -0.068 0.000 1.075 123 H CA 1.110 57.126 56.048 -0.054 0.000 1.342 123 H CB -0.461 29.271 29.762 -0.049 0.000 1.395 123 H HN 0.266 nan 8.280 nan 0.000 0.530 124 V N 0.715 120.270 119.914 -0.598 0.000 2.488 124 V HA -0.177 3.919 4.120 -0.040 0.000 0.246 124 V C 2.522 178.483 176.094 -0.221 0.000 1.046 124 V CA 1.160 63.207 62.300 -0.423 0.000 1.053 124 V CB -0.150 31.424 31.823 -0.415 0.000 0.679 124 V HN 0.379 nan 8.190 nan 0.000 0.458 125 V N -0.001 119.814 119.914 -0.164 0.000 2.295 125 V HA -0.285 3.811 4.120 -0.040 0.000 0.246 125 V C 2.597 178.624 176.094 -0.112 0.000 1.049 125 V CA 2.716 64.956 62.300 -0.102 0.000 1.024 125 V CB -0.955 30.830 31.823 -0.064 0.000 0.648 125 V HN 0.593 nan 8.190 nan 0.000 0.447 126 T N -0.409 114.080 114.554 -0.109 0.000 2.746 126 T HA -0.255 4.071 4.350 -0.040 0.000 0.267 126 T C 1.852 176.440 174.700 -0.187 0.000 1.039 126 T CA 2.052 64.087 62.100 -0.109 0.000 1.142 126 T CB -0.285 68.541 68.868 -0.069 0.000 0.866 126 T HN 0.365 nan 8.240 nan 0.000 0.444 127 M N 0.455 119.902 119.600 -0.255 0.000 2.117 127 M HA -0.060 4.396 4.480 -0.040 0.000 0.262 127 M C 2.040 177.877 176.300 -0.772 0.000 1.065 127 M CA 1.623 56.635 55.300 -0.481 0.000 1.114 127 M CB -0.304 32.047 32.600 -0.416 0.000 1.361 127 M HN 0.243 nan 8.290 nan 0.000 0.408 128 L N -0.058 120.884 121.223 -0.467 0.000 2.046 128 L HA -0.252 4.064 4.340 -0.040 0.000 0.208 128 L C 1.841 178.638 176.870 -0.123 0.000 1.077 128 L CA 1.244 55.932 54.840 -0.253 0.000 0.747 128 L CB -0.848 41.190 42.059 -0.036 0.000 0.896 128 L HN 0.269 nan 8.230 nan 0.000 0.432 129 D N -0.207 120.117 120.400 -0.126 0.000 2.264 129 D HA -0.136 4.480 4.640 -0.040 0.000 0.208 129 D C 1.562 177.821 176.300 -0.068 0.000 0.966 129 D CA 1.031 54.989 54.000 -0.069 0.000 0.864 129 D CB -0.241 40.522 40.800 -0.062 0.000 0.933 129 D HN 0.426 nan 8.370 nan 0.000 0.499 130 N N -1.004 117.615 118.700 -0.134 0.000 2.299 130 N HA 0.018 4.734 4.740 -0.040 0.000 0.187 130 N C -0.198 175.323 175.510 0.018 0.000 1.099 130 N CA -0.364 52.637 53.050 -0.081 0.000 0.867 130 N CB 0.324 38.747 38.487 -0.107 0.000 0.974 130 N HN -0.052 nan 8.380 nan 0.000 0.477 131 F N 2.524 122.467 119.950 -0.011 0.000 2.518 131 F HA 0.182 4.684 4.527 -0.041 0.000 0.359 131 F C -1.454 174.333 175.800 -0.021 0.000 1.118 131 F CA -2.897 55.097 58.000 -0.010 0.000 1.287 131 F CB -0.048 38.948 39.000 -0.008 0.000 1.132 131 F HN -0.026 nan 8.300 nan 0.000 0.587 132 P HA 0.130 nan 4.420 nan 0.000 0.276 132 P C 0.529 177.843 177.300 0.023 0.000 1.244 132 P CA -0.243 62.902 63.100 0.075 0.000 0.801 132 P CB 0.553 32.284 31.700 0.052 0.000 1.006 133 T N -2.417 112.132 114.554 -0.009 0.000 3.072 133 T HA -0.118 4.208 4.350 -0.040 0.000 0.266 133 T C 1.056 175.729 174.700 -0.044 0.000 1.127 133 T CA 0.810 62.879 62.100 -0.050 0.000 1.107 133 T CB -0.905 67.925 68.868 -0.064 0.000 0.910 133 T HN 0.490 nan 8.240 nan 0.000 0.513 134 N N 0.748 119.435 118.700 -0.021 0.000 2.322 134 N HA 0.088 4.804 4.740 -0.040 0.000 0.194 134 N C 0.090 175.589 175.510 -0.018 0.000 1.126 134 N CA -0.334 52.709 53.050 -0.012 0.000 0.845 134 N CB -0.274 38.215 38.487 0.003 0.000 0.976 134 N HN 0.380 nan 8.380 nan 0.000 0.475 135 L N 1.931 123.122 121.223 -0.054 0.000 2.265 135 L HA 0.274 4.590 4.340 -0.040 0.000 0.288 135 L C 0.009 176.839 176.870 -0.067 0.000 1.058 135 L CA -0.816 53.968 54.840 -0.093 0.000 0.809 135 L CB 0.126 42.043 42.059 -0.237 0.000 1.179 135 L HN 0.204 nan 8.230 nan 0.000 0.429 136 H N 6.870 125.889 119.070 -0.084 0.000 3.038 136 H HA 0.031 4.565 4.556 -0.037 0.000 0.338 136 H C -1.675 173.626 175.328 -0.045 0.000 1.041 136 H CA -0.050 55.975 56.048 -0.039 0.000 1.394 136 H CB 0.895 30.641 29.762 -0.027 0.000 1.357 136 H HN 0.560 nan 8.280 nan 0.000 0.600 137 P HA -0.248 nan 4.420 nan 0.000 0.216 137 P C 1.453 178.831 177.300 0.131 0.000 1.150 137 P CA 1.454 64.558 63.100 0.007 0.000 0.843 137 P CB 0.170 31.917 31.700 0.078 0.000 0.787 138 M N -1.098 118.727 119.600 0.375 0.000 2.175 138 M HA -0.065 4.391 4.480 -0.040 0.000 0.264 138 M C 1.980 178.321 176.300 0.068 0.000 1.063 138 M CA 1.630 57.036 55.300 0.177 0.000 1.119 138 M CB -1.546 31.118 32.600 0.106 0.000 1.377 138 M HN -0.075 nan 8.290 nan 0.000 0.415 139 S N 0.272 116.008 115.700 0.060 0.000 2.387 139 S HA -0.105 4.341 4.470 -0.040 0.000 0.226 139 S C 1.859 176.387 174.600 -0.121 0.000 1.026 139 S CA 0.845 59.015 58.200 -0.049 0.000 0.972 139 S CB -0.196 62.952 63.200 -0.086 0.000 0.814 139 S HN 0.522 nan 8.310 nan 0.000 0.477 140 Q N 0.498 120.200 119.800 -0.164 0.000 2.084 140 Q HA -0.095 4.221 4.340 -0.040 0.000 0.202 140 Q C 2.295 178.347 176.000 0.087 0.000 0.978 140 Q CA 1.131 56.799 55.803 -0.224 0.000 0.844 140 Q CB -0.428 28.245 28.738 -0.108 0.000 0.898 140 Q HN 0.403 nan 8.270 nan 0.000 0.426 141 L N 0.403 121.679 121.223 0.088 0.000 1.994 141 L HA -0.191 4.125 4.340 -0.040 0.000 0.208 141 L C 2.482 179.422 176.870 0.116 0.000 1.071 141 L CA 2.012 56.925 54.840 0.122 0.000 0.745 141 L CB -0.704 41.415 42.059 0.101 0.000 0.892 141 L HN 0.076 nan 8.230 nan 0.000 0.431 142 S N -0.853 114.883 115.700 0.061 0.000 2.356 142 S HA -0.177 4.269 4.470 -0.040 0.000 0.223 142 S C 2.154 176.810 174.600 0.093 0.000 1.032 142 S CA 1.253 59.481 58.200 0.046 0.000 1.005 142 S CB -0.535 62.659 63.200 -0.011 0.000 0.867 142 S HN 0.655 nan 8.310 nan 0.000 0.449 143 A N 1.349 124.233 122.820 0.106 0.000 1.908 143 A HA 0.134 4.430 4.320 -0.040 0.000 0.218 143 A C 2.459 180.165 177.584 0.204 0.000 1.181 143 A CA 1.986 54.127 52.037 0.174 0.000 0.627 143 A CB -1.379 17.772 19.000 0.251 0.000 0.818 143 A HN 0.776 nan 8.150 nan 0.000 0.445 144 A N -0.326 122.631 122.820 0.227 0.000 1.930 144 A HA -0.038 4.258 4.320 -0.040 0.000 0.217 144 A C 2.086 179.746 177.584 0.128 0.000 1.175 144 A CA 1.487 53.619 52.037 0.157 0.000 0.627 144 A CB -0.566 18.531 19.000 0.162 0.000 0.815 144 A HN 0.486 nan 8.150 nan 0.000 0.443 145 I N -0.584 120.091 120.570 0.176 0.000 2.252 145 I HA -0.201 3.945 4.170 -0.040 0.000 0.245 145 I C 2.592 178.843 176.117 0.222 0.000 1.102 145 I CA 1.631 63.076 61.300 0.242 0.000 1.385 145 I CB -0.488 37.703 38.000 0.318 0.000 1.064 145 I HN 0.225 nan 8.210 nan 0.000 0.414 146 T N 0.704 115.358 114.554 0.167 0.000 2.652 146 T HA -0.204 4.122 4.350 -0.040 0.000 0.267 146 T C 2.041 176.802 174.700 0.102 0.000 1.039 146 T CA 1.624 63.805 62.100 0.135 0.000 1.153 146 T CB -0.395 68.537 68.868 0.107 0.000 0.863 146 T HN 0.478 nan 8.240 nan 0.000 0.428 147 A N 0.802 123.682 122.820 0.100 0.000 2.076 147 A HA 0.047 4.343 4.320 -0.040 0.000 0.220 147 A C 2.164 179.807 177.584 0.098 0.000 1.160 147 A CA 1.020 53.123 52.037 0.110 0.000 0.653 147 A CB -0.795 18.261 19.000 0.094 0.000 0.801 147 A HN 0.512 nan 8.150 nan 0.000 0.455 148 L N -0.118 121.092 121.223 -0.022 0.000 2.478 148 L HA -0.124 4.192 4.340 -0.040 0.000 0.223 148 L C 2.144 178.730 176.870 -0.472 0.000 1.140 148 L CA 0.992 55.711 54.840 -0.203 0.000 0.842 148 L CB -0.540 41.405 42.059 -0.190 0.000 0.953 148 L HN 0.774 nan 8.230 nan 0.000 0.452 149 N N -0.748 117.784 118.700 -0.280 0.000 2.519 149 N HA -0.214 4.502 4.740 -0.040 0.000 0.186 149 N C 1.789 177.199 175.510 -0.167 0.000 1.062 149 N CA 1.022 53.916 53.050 -0.260 0.000 0.910 149 N CB 0.005 38.497 38.487 0.008 0.000 0.958 149 N HN 0.261 nan 8.380 nan 0.000 0.445 150 S N -0.576 115.060 115.700 -0.107 0.000 2.474 150 S HA -0.050 4.396 4.470 -0.040 0.000 0.235 150 S C 1.171 175.722 174.600 -0.081 0.000 0.997 150 S CA 0.530 58.682 58.200 -0.079 0.000 0.949 150 S CB -0.012 63.128 63.200 -0.100 0.000 0.766 150 S HN 0.348 nan 8.310 nan 0.000 0.517 151 E N 1.567 121.679 120.200 -0.145 0.000 2.474 151 E HA 0.220 4.546 4.350 -0.040 0.000 0.195 151 E C 0.327 176.900 176.600 -0.046 0.000 1.039 151 E CA -0.019 56.322 56.400 -0.098 0.000 0.881 151 E CB -0.022 29.604 29.700 -0.124 0.000 0.970 151 E HN 0.464 nan 8.360 nan 0.000 0.486 152 S N 1.404 117.073 115.700 -0.052 0.000 2.596 152 S HA -0.003 4.443 4.470 -0.040 0.000 0.298 152 S C 0.968 175.677 174.600 0.181 0.000 1.255 152 S CA -0.025 58.279 58.200 0.173 0.000 1.083 152 S CB -0.081 63.271 63.200 0.253 0.000 0.837 152 S HN 0.195 nan 8.310 nan 0.000 0.499 153 N N 3.602 122.459 118.700 0.260 0.000 2.300 153 N HA -0.040 4.675 4.740 -0.040 0.000 0.179 153 N C 1.285 176.914 175.510 0.198 0.000 1.016 153 N CA 0.849 54.039 53.050 0.234 0.000 0.876 153 N CB -0.139 38.541 38.487 0.321 0.000 0.979 153 N HN 0.743 nan 8.380 nan 0.000 0.432 154 F N 2.266 122.310 119.950 0.157 0.000 2.113 154 F HA -0.008 4.497 4.527 -0.036 0.000 0.297 154 F C 2.354 178.159 175.800 0.008 0.000 1.103 154 F CA 1.056 59.110 58.000 0.090 0.000 1.248 154 F CB -0.319 38.756 39.000 0.124 0.000 0.999 154 F HN -0.054 nan 8.300 nan 0.000 0.475 155 A N 0.731 123.619 122.820 0.113 0.000 1.908 155 A HA -0.247 4.049 4.320 -0.040 0.000 0.218 155 A C 2.391 179.916 177.584 -0.098 0.000 1.181 155 A CA 1.931 53.972 52.037 0.008 0.000 0.627 155 A CB -0.939 18.117 19.000 0.093 0.000 0.818 155 A HN 0.503 nan 8.150 nan 0.000 0.445 156 R N -0.542 119.903 120.500 -0.093 0.000 2.066 156 R HA -0.072 4.243 4.340 -0.040 0.000 0.232 156 R C 2.318 178.472 176.300 -0.243 0.000 1.131 156 R CA 1.448 57.475 56.100 -0.121 0.000 0.955 156 R CB -0.403 29.858 30.300 -0.066 0.000 0.851 156 R HN 0.434 nan 8.270 nan 0.000 0.432 157 A N -0.110 122.448 122.820 -0.438 0.000 1.930 157 A HA -0.201 4.095 4.320 -0.040 0.000 0.217 157 A C 1.989 179.264 177.584 -0.515 0.000 1.175 157 A CA 1.195 52.843 52.037 -0.649 0.000 0.627 157 A CB -0.840 17.315 19.000 -1.408 0.000 0.815 157 A HN 0.602 nan 8.150 nan 0.000 0.443 158 Y N 0.725 120.638 120.300 -0.644 0.000 2.097 158 Y HA -0.190 4.342 4.550 -0.031 0.000 0.282 158 Y C 2.671 178.409 175.900 -0.270 0.000 1.152 158 Y CA 1.665 59.460 58.100 -0.510 0.000 1.136 158 Y CB -0.521 37.544 38.460 -0.659 0.000 0.975 158 Y HN 0.308 nan 8.280 nan 0.000 0.498 159 A N -0.220 122.551 122.820 -0.082 0.000 2.024 159 A HA -0.224 4.072 4.320 -0.040 0.000 0.220 159 A C 1.955 179.447 177.584 -0.153 0.000 1.164 159 A CA 1.969 53.966 52.037 -0.066 0.000 0.643 159 A CB -0.676 18.307 19.000 -0.028 0.000 0.806 159 A HN 0.610 nan 8.150 nan 0.000 0.451 160 E N -1.795 118.284 120.200 -0.202 0.000 2.481 160 E HA 0.267 4.593 4.350 -0.040 0.000 0.195 160 E C 1.061 177.538 176.600 -0.205 0.000 1.047 160 E CA 0.671 56.963 56.400 -0.179 0.000 0.867 160 E CB -0.027 29.570 29.700 -0.171 0.000 0.858 160 E HN 0.751 nan 8.360 nan 0.000 0.513 161 G N 0.912 109.534 108.800 -0.298 0.000 2.130 161 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.216 161 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.216 161 G C 0.116 174.875 174.900 -0.234 0.000 0.999 161 G CA -0.054 44.875 45.100 -0.285 0.000 0.686 161 G HN 0.221 nan 8.290 nan 0.000 0.515 162 I N 1.197 121.615 120.570 -0.254 0.000 2.815 162 I HA 0.154 4.299 4.170 -0.040 0.000 0.291 162 I C 0.905 176.957 176.117 -0.110 0.000 1.209 162 I CA -0.702 60.504 61.300 -0.157 0.000 1.431 162 I CB 0.468 38.349 38.000 -0.199 0.000 1.351 162 I HN 0.314 nan 8.210 nan 0.000 0.585 163 N N 5.641 124.284 118.700 -0.095 0.000 2.492 163 N HA -0.023 4.693 4.740 -0.040 0.000 0.262 163 N C 1.057 176.405 175.510 -0.270 0.000 1.202 163 N CA 0.034 53.007 53.050 -0.127 0.000 0.926 163 N CB 0.740 39.179 38.487 -0.081 0.000 1.078 163 N HN 0.627 nan 8.380 nan 0.000 0.454 164 R N 1.036 121.275 120.500 -0.436 0.000 2.170 164 R HA -0.150 4.166 4.340 -0.040 0.000 0.242 164 R C 1.610 177.502 176.300 -0.679 0.000 1.145 164 R CA 2.033 57.509 56.100 -1.040 0.000 0.984 164 R CB -1.093 28.839 30.300 -0.613 0.000 0.869 164 R HN 0.652 nan 8.270 nan 0.000 0.455 165 T N -1.431 112.971 114.554 -0.254 0.000 2.977 165 T HA -0.033 4.293 4.350 -0.040 0.000 0.271 165 T C 1.494 176.209 174.700 0.026 0.000 1.105 165 T CA 1.042 63.107 62.100 -0.058 0.000 1.116 165 T CB -0.056 68.812 68.868 0.001 0.000 0.878 165 T HN 0.376 nan 8.240 nan 0.000 0.509 166 K N -0.703 119.677 120.400 -0.033 0.000 2.374 166 K HA 0.189 4.485 4.320 -0.040 0.000 0.196 166 K C 1.102 177.810 176.600 0.180 0.000 1.023 166 K CA -0.293 55.999 56.287 0.008 0.000 1.103 166 K CB 0.040 32.590 32.500 0.084 0.000 0.848 166 K HN 0.257 nan 8.250 nan 0.000 0.528 167 Y N 1.522 121.980 120.300 0.263 0.000 2.069 167 Y HA -0.348 4.181 4.550 -0.034 0.000 0.278 167 Y C 2.193 178.297 175.900 0.339 0.000 1.175 167 Y CA 1.123 59.501 58.100 0.462 0.000 1.134 167 Y CB -1.265 37.491 38.460 0.493 0.000 0.965 167 Y HN 0.392 nan 8.280 nan 0.000 0.498 168 W N 1.569 123.057 121.300 0.314 0.000 2.313 168 W HA -0.233 4.400 4.660 -0.044 0.000 0.293 168 W C 1.296 177.858 176.519 0.072 0.000 1.216 168 W CA 1.696 59.102 57.345 0.102 0.000 1.223 168 W CB -0.954 28.460 29.460 -0.077 0.000 1.138 168 W HN 0.273 nan 8.180 nan 0.000 0.535 169 E N 0.356 119.911 120.200 -1.075 0.000 2.077 169 E HA -0.173 4.153 4.350 -0.040 0.000 0.193 169 E C 1.973 178.211 176.600 -0.604 0.000 0.989 169 E CA 1.804 57.452 56.400 -1.253 0.000 0.800 169 E CB -0.759 28.071 29.700 -1.451 0.000 0.746 169 E HN 0.313 nan 8.360 nan 0.000 0.452 170 F N 0.252 120.200 119.950 -0.004 0.000 2.293 170 F HA -0.082 4.420 4.527 -0.043 0.000 0.297 170 F C 2.267 178.211 175.800 0.241 0.000 1.089 170 F CA 0.335 58.443 58.000 0.180 0.000 1.377 170 F CB -0.303 38.855 39.000 0.263 0.000 1.051 170 F HN -0.151 nan 8.300 nan 0.000 0.511 171 V N -0.498 119.629 119.914 0.355 0.000 2.427 171 V HA -0.316 3.780 4.120 -0.040 0.000 0.248 171 V C 2.157 178.341 176.094 0.149 0.000 1.051 171 V CA 1.799 64.186 62.300 0.144 0.000 1.048 171 V CB -0.807 31.037 31.823 0.035 0.000 0.666 171 V HN 0.437 nan 8.190 nan 0.000 0.456 172 Y N 1.451 121.796 120.300 0.076 0.000 2.165 172 Y HA -0.233 4.294 4.550 -0.039 0.000 0.286 172 Y C 2.549 178.492 175.900 0.072 0.000 1.155 172 Y CA 2.023 60.178 58.100 0.091 0.000 1.164 172 Y CB -0.149 38.385 38.460 0.123 0.000 0.978 172 Y HN 0.288 nan 8.280 nan 0.000 0.513 173 E N 0.214 120.525 120.200 0.185 0.000 2.051 173 E HA -0.202 4.123 4.350 -0.040 0.000 0.192 173 E C 1.832 178.441 176.600 0.015 0.000 0.991 173 E CA 1.480 57.938 56.400 0.097 0.000 0.799 173 E CB -0.452 29.353 29.700 0.175 0.000 0.748 173 E HN 0.602 nan 8.360 nan 0.000 0.449 174 D N 0.679 121.124 120.400 0.074 0.000 2.178 174 D HA -0.077 4.538 4.640 -0.040 0.000 0.201 174 D C 1.827 177.995 176.300 -0.220 0.000 0.980 174 D CA 1.157 55.164 54.000 0.011 0.000 0.842 174 D CB -0.120 40.729 40.800 0.081 0.000 0.948 174 D HN 0.132 nan 8.370 nan 0.000 0.472 175 A N 0.946 123.645 122.820 -0.201 0.000 1.877 175 A HA -0.156 4.139 4.320 -0.040 0.000 0.216 175 A C 2.179 179.546 177.584 -0.363 0.000 1.186 175 A CA 1.239 53.113 52.037 -0.272 0.000 0.620 175 A CB -0.370 18.549 19.000 -0.135 0.000 0.822 175 A HN 0.086 nan 8.150 nan 0.000 0.443 176 M N -0.300 119.094 119.600 -0.344 0.000 2.175 176 M HA -0.116 4.340 4.480 -0.040 0.000 0.264 176 M C 1.388 177.510 176.300 -0.297 0.000 1.063 176 M CA 1.413 56.524 55.300 -0.315 0.000 1.119 176 M CB -1.398 31.033 32.600 -0.282 0.000 1.377 176 M HN 0.325 nan 8.290 nan 0.000 0.415 177 D N 0.472 120.756 120.400 -0.194 0.000 2.117 177 D HA -0.101 4.514 4.640 -0.040 0.000 0.198 177 D C 1.951 178.150 176.300 -0.169 0.000 0.982 177 D CA 0.766 54.704 54.000 -0.102 0.000 0.828 177 D CB -0.233 40.591 40.800 0.041 0.000 0.967 177 D HN 0.191 nan 8.370 nan 0.000 0.464 178 L N 0.538 121.568 121.223 -0.322 0.000 2.056 178 L HA -0.020 4.296 4.340 -0.040 0.000 0.207 178 L C 1.942 178.548 176.870 -0.441 0.000 1.078 178 L CA 1.325 55.923 54.840 -0.403 0.000 0.749 178 L CB -0.535 41.078 42.059 -0.742 0.000 0.901 178 L HN -0.003 nan 8.230 nan 0.000 0.433 179 I N -0.179 120.014 120.570 -0.630 0.000 2.286 179 I HA -0.279 3.867 4.170 -0.040 0.000 0.248 179 I C 2.585 178.304 176.117 -0.663 0.000 1.115 179 I CA 1.174 61.958 61.300 -0.860 0.000 1.392 179 I CB -0.569 36.499 38.000 -1.553 0.000 1.065 179 I HN 0.375 nan 8.210 nan 0.000 0.418 180 A N 0.686 123.154 122.820 -0.586 0.000 1.902 180 A HA -0.220 4.076 4.320 -0.040 0.000 0.217 180 A C 2.285 179.828 177.584 -0.067 0.000 1.181 180 A CA 1.682 53.585 52.037 -0.223 0.000 0.623 180 A CB -0.370 18.563 19.000 -0.112 0.000 0.818 180 A HN 0.344 nan 8.150 nan 0.000 0.443 181 K N -0.557 119.783 120.400 -0.100 0.000 2.243 181 K HA 0.201 4.497 4.320 -0.040 0.000 0.201 181 K C 1.736 178.287 176.600 -0.082 0.000 1.051 181 K CA 0.427 56.682 56.287 -0.053 0.000 0.970 181 K CB -0.249 32.251 32.500 0.000 0.000 0.755 181 K HN 0.400 nan 8.250 nan 0.000 0.465 182 L N 1.275 122.420 121.223 -0.130 0.000 2.010 182 L HA -0.225 4.091 4.340 -0.040 0.000 0.219 182 L C -0.853 175.851 176.870 -0.275 0.000 1.077 182 L CA 1.805 56.550 54.840 -0.157 0.000 0.773 182 L CB -1.211 40.743 42.059 -0.176 0.000 0.892 182 L HN 0.129 nan 8.230 nan 0.000 0.436 183 P HA -0.098 nan 4.420 nan 0.000 0.220 183 P C 1.621 178.761 177.300 -0.266 0.000 1.148 183 P CA 1.270 63.883 63.100 -0.812 0.000 0.803 183 P CB -0.176 30.896 31.700 -1.046 0.000 0.782 184 C N -1.518 117.707 119.300 -0.125 0.000 2.457 184 C HA -0.010 4.426 4.460 -0.040 0.000 0.278 184 C C 2.808 177.821 174.990 0.038 0.000 1.309 184 C CA 0.397 59.411 59.018 -0.007 0.000 1.735 184 C CB -1.371 26.365 27.740 -0.007 0.000 1.992 184 C HN 0.101 nan 8.230 nan 0.000 0.493 185 V N 1.472 121.398 119.914 0.019 0.000 2.307 185 V HA -0.160 3.936 4.120 -0.040 0.000 0.245 185 V C 2.742 178.921 176.094 0.141 0.000 1.045 185 V CA 2.215 64.557 62.300 0.070 0.000 1.024 185 V CB -1.199 30.666 31.823 0.070 0.000 0.651 185 V HN 0.563 nan 8.190 nan 0.000 0.449 186 A N -0.051 122.851 122.820 0.137 0.000 1.933 186 A HA -0.100 4.196 4.320 -0.040 0.000 0.218 186 A C 2.379 180.240 177.584 0.462 0.000 1.175 186 A CA 2.041 54.257 52.037 0.298 0.000 0.628 186 A CB -0.704 18.450 19.000 0.256 0.000 0.814 186 A HN 0.564 nan 8.150 nan 0.000 0.444 187 A N -0.298 122.759 122.820 0.395 0.000 1.930 187 A HA -0.099 4.196 4.320 -0.040 0.000 0.217 187 A C 2.063 179.805 177.584 0.263 0.000 1.175 187 A CA 2.019 54.274 52.037 0.365 0.000 0.627 187 A CB -0.377 18.804 19.000 0.301 0.000 0.815 187 A HN 0.521 nan 8.150 nan 0.000 0.443 188 K N 0.080 120.594 120.400 0.191 0.000 2.057 188 K HA -0.040 4.256 4.320 -0.040 0.000 0.207 188 K C 1.642 178.325 176.600 0.138 0.000 1.049 188 K CA 1.537 57.903 56.287 0.131 0.000 0.931 188 K CB -0.373 32.181 32.500 0.090 0.000 0.714 188 K HN 0.502 nan 8.250 nan 0.000 0.440 189 I N -0.154 120.540 120.570 0.206 0.000 2.226 189 I HA -0.275 3.871 4.170 -0.040 0.000 0.245 189 I C 2.060 178.238 176.117 0.102 0.000 1.100 189 I CA 1.193 62.608 61.300 0.190 0.000 1.374 189 I CB -0.359 37.822 38.000 0.302 0.000 1.057 189 I HN 0.220 nan 8.210 nan 0.000 0.413 190 Y N 2.009 122.338 120.300 0.049 0.000 2.128 190 Y HA -0.246 4.279 4.550 -0.042 0.000 0.284 190 Y C 2.797 178.649 175.900 -0.080 0.000 1.154 190 Y CA 1.636 59.651 58.100 -0.141 0.000 1.149 190 Y CB -0.134 38.167 38.460 -0.266 0.000 0.976 190 Y HN -0.026 nan 8.280 nan 0.000 0.505 191 R N 0.241 120.788 120.500 0.079 0.000 2.073 191 R HA -0.176 4.140 4.340 -0.040 0.000 0.234 191 R C 1.973 178.214 176.300 -0.098 0.000 1.134 191 R CA 1.743 57.847 56.100 0.006 0.000 0.952 191 R CB -1.104 29.233 30.300 0.063 0.000 0.850 191 R HN 0.571 nan 8.270 nan 0.000 0.433 192 N N 0.200 118.844 118.700 -0.093 0.000 2.166 192 N HA -0.142 4.574 4.740 -0.040 0.000 0.186 192 N C 1.537 176.913 175.510 -0.223 0.000 1.019 192 N CA 0.654 53.638 53.050 -0.111 0.000 0.856 192 N CB 0.028 38.484 38.487 -0.052 0.000 0.993 192 N HN -0.017 nan 8.380 nan 0.000 0.426 193 L N -0.567 120.399 121.223 -0.428 0.000 2.127 193 L HA -0.018 4.298 4.340 -0.040 0.000 0.203 193 L C 0.891 177.286 176.870 -0.791 0.000 1.080 193 L CA 1.573 55.976 54.840 -0.729 0.000 0.768 193 L CB -0.538 40.681 42.059 -1.399 0.000 0.924 193 L HN 0.227 nan 8.230 nan 0.000 0.444 194 Y N -1.643 118.457 120.300 -0.333 0.000 2.481 194 Y HA 0.322 4.847 4.550 -0.042 0.000 0.247 194 Y C 0.833 176.569 175.900 -0.273 0.000 1.151 194 Y CA -0.467 57.416 58.100 -0.362 0.000 1.238 194 Y CB 0.324 38.384 38.460 -0.667 0.000 1.179 194 Y HN -0.080 nan 8.280 nan 0.000 0.524 195 R N 0.469 120.903 120.500 -0.110 0.000 2.648 195 R HA 0.444 4.759 4.340 -0.040 0.000 0.341 195 R C -0.063 176.202 176.300 -0.057 0.000 1.154 195 R CA -0.370 55.693 56.100 -0.063 0.000 1.228 195 R CB 0.116 30.395 30.300 -0.036 0.000 1.311 195 R HN 0.092 nan 8.270 nan 0.000 0.659 196 A N 0.253 123.031 122.820 -0.069 0.000 2.591 196 A HA 0.321 4.617 4.320 -0.040 0.000 0.244 196 A C 1.423 178.984 177.584 -0.039 0.000 1.031 196 A CA 1.613 53.615 52.037 -0.058 0.000 0.767 196 A CB -0.247 18.716 19.000 -0.061 0.000 0.942 196 A HN 0.795 nan 8.150 nan 0.000 0.514 197 G N 1.350 110.131 108.800 -0.032 0.000 2.194 197 G HA2 -0.145 3.791 3.960 -0.040 0.000 0.236 197 G HA3 -0.145 3.791 3.960 -0.040 0.000 0.236 197 G C 0.585 175.473 174.900 -0.019 0.000 0.987 197 G CA 0.888 45.974 45.100 -0.024 0.000 0.635 197 G HN 2.217 nan 8.290 nan 0.000 0.520 198 S N -0.811 114.877 115.700 -0.019 0.000 2.730 198 S HA 0.824 5.270 4.470 -0.040 0.000 0.284 198 S C 0.011 174.609 174.600 -0.003 0.000 1.153 198 S CA 0.469 58.662 58.200 -0.012 0.000 0.995 198 S CB 2.198 65.389 63.200 -0.014 0.000 1.058 198 S HN 1.459 nan 8.310 nan 0.000 0.552 199 S N -0.551 115.151 115.700 0.004 0.000 2.513 199 S HA 0.423 4.869 4.470 -0.040 0.000 0.299 199 S C 0.973 175.587 174.600 0.024 0.000 1.087 199 S CA -0.880 57.328 58.200 0.012 0.000 1.012 199 S CB 0.654 63.857 63.200 0.006 0.000 1.044 199 S HN 0.860 nan 8.310 nan 0.000 0.485 200 I N 2.105 122.696 120.570 0.036 0.000 2.676 200 I HA 0.360 4.506 4.170 -0.040 0.000 0.259 200 I C 1.192 177.332 176.117 0.038 0.000 1.194 200 I CA 0.669 62.000 61.300 0.051 0.000 1.473 200 I CB -1.181 36.861 38.000 0.071 0.000 1.096 200 I HN 0.893 nan 8.210 nan 0.000 0.443 201 G N 1.143 109.958 108.800 0.025 0.000 2.568 201 G HA2 0.074 4.010 3.960 -0.040 0.000 0.222 201 G HA3 0.074 4.010 3.960 -0.040 0.000 0.222 201 G C -0.479 174.432 174.900 0.018 0.000 1.321 201 G CA -0.217 44.893 45.100 0.018 0.000 0.893 201 G HN 0.997 nan 8.290 nan 0.000 0.569 202 A N -1.061 121.767 122.820 0.012 0.000 2.350 202 A HA 0.852 5.148 4.320 -0.040 0.000 0.318 202 A C -0.113 177.476 177.584 0.009 0.000 1.132 202 A CA -0.423 51.621 52.037 0.011 0.000 0.811 202 A CB 1.290 20.294 19.000 0.006 0.000 1.313 202 A HN 1.325 nan 8.150 nan 0.000 0.454 203 I N 1.173 121.749 120.570 0.011 0.000 2.474 203 I HA 0.162 4.307 4.170 -0.040 0.000 0.287 203 I C -0.260 175.857 176.117 0.000 0.000 1.048 203 I CA 0.216 61.523 61.300 0.013 0.000 1.383 203 I CB 1.008 39.025 38.000 0.028 0.000 1.412 203 I HN 0.557 nan 8.210 nan 0.000 0.531 204 D N 4.174 124.565 120.400 -0.014 0.000 2.392 204 D HA 0.158 4.774 4.640 -0.040 0.000 0.228 204 D C 0.746 177.036 176.300 -0.016 0.000 1.074 204 D CA -0.257 53.726 54.000 -0.029 0.000 0.838 204 D CB 1.340 42.098 40.800 -0.071 0.000 1.067 204 D HN 0.525 nan 8.370 nan 0.000 0.511 205 S N 3.383 119.078 115.700 -0.008 0.000 2.500 205 S HA -0.107 4.339 4.470 -0.040 0.000 0.239 205 S C 1.413 176.007 174.600 -0.010 0.000 0.989 205 S CA 0.476 58.673 58.200 -0.004 0.000 0.951 205 S CB 0.240 63.436 63.200 -0.007 0.000 0.759 205 S HN 0.365 nan 8.310 nan 0.000 0.523 206 K N 0.773 121.163 120.400 -0.017 0.000 2.404 206 K HA 0.370 4.665 4.320 -0.040 0.000 0.194 206 K C 0.393 176.985 176.600 -0.014 0.000 1.023 206 K CA 0.087 56.365 56.287 -0.015 0.000 1.094 206 K CB -0.171 32.319 32.500 -0.017 0.000 0.841 206 K HN 0.431 nan 8.250 nan 0.000 0.523 207 L N 1.442 122.651 121.223 -0.023 0.000 2.331 207 L HA 0.269 4.585 4.340 -0.040 0.000 0.268 207 L C 0.504 177.418 176.870 0.074 0.000 1.015 207 L CA -1.174 53.661 54.840 -0.008 0.000 0.807 207 L CB 1.033 43.003 42.059 -0.149 0.000 1.293 207 L HN 0.103 nan 8.230 nan 0.000 0.451 208 D N -0.975 119.510 120.400 0.143 0.000 2.357 208 D HA -0.094 4.522 4.640 -0.040 0.000 0.242 208 D C 0.552 177.030 176.300 0.296 0.000 1.153 208 D CA -0.474 53.645 54.000 0.197 0.000 0.918 208 D CB 1.338 42.247 40.800 0.182 0.000 1.181 208 D HN 0.620 nan 8.370 nan 0.000 0.435 209 W N 1.840 123.225 121.300 0.140 0.000 2.318 209 W HA -0.226 4.406 4.660 -0.045 0.000 0.313 209 W C 2.389 179.017 176.519 0.182 0.000 1.221 209 W CA 1.989 59.441 57.345 0.179 0.000 1.266 209 W CB -0.544 29.099 29.460 0.306 0.000 1.150 209 W HN 0.392 nan 8.180 nan 0.000 0.496 210 S N -1.643 114.232 115.700 0.292 0.000 2.370 210 S HA -0.310 4.136 4.470 -0.040 0.000 0.226 210 S C 1.654 176.323 174.600 0.115 0.000 1.033 210 S CA 1.671 59.934 58.200 0.106 0.000 1.011 210 S CB -0.901 62.361 63.200 0.105 0.000 0.852 210 S HN 0.557 nan 8.310 nan 0.000 0.457 211 H N 0.958 120.054 119.070 0.043 0.000 2.357 211 H HA -0.007 4.525 4.556 -0.041 0.000 0.301 211 H C 2.097 177.448 175.328 0.039 0.000 1.082 211 H CA 1.402 57.466 56.048 0.027 0.000 1.342 211 H CB -0.061 29.724 29.762 0.040 0.000 1.389 211 H HN 0.405 nan 8.280 nan 0.000 0.511 212 N N -0.433 118.364 118.700 0.162 0.000 2.166 212 N HA -0.167 4.549 4.740 -0.040 0.000 0.186 212 N C 1.583 177.169 175.510 0.128 0.000 1.019 212 N CA 0.812 53.907 53.050 0.076 0.000 0.856 212 N CB -0.097 38.423 38.487 0.055 0.000 0.993 212 N HN 0.200 nan 8.380 nan 0.000 0.426 213 F N 2.104 121.975 119.950 -0.131 0.000 2.075 213 F HA -0.183 4.321 4.527 -0.039 0.000 0.297 213 F C 2.653 178.407 175.800 -0.076 0.000 1.113 213 F CA 1.708 59.590 58.000 -0.196 0.000 1.218 213 F CB -1.266 37.491 39.000 -0.405 0.000 0.984 213 F HN 0.073 nan 8.300 nan 0.000 0.472 214 T N -2.096 112.427 114.554 -0.051 0.000 2.833 214 T HA -0.203 4.123 4.350 -0.040 0.000 0.269 214 T C 1.833 176.587 174.700 0.090 0.000 1.054 214 T CA 1.742 63.812 62.100 -0.049 0.000 1.135 214 T CB -1.064 67.811 68.868 0.012 0.000 0.869 214 T HN 0.436 nan 8.240 nan 0.000 0.466 215 N N 0.858 119.640 118.700 0.136 0.000 2.188 215 N HA 0.056 4.771 4.740 -0.040 0.000 0.184 215 N C 2.043 177.594 175.510 0.069 0.000 1.018 215 N CA 1.282 54.398 53.050 0.110 0.000 0.858 215 N CB -0.294 38.247 38.487 0.089 0.000 0.989 215 N HN 0.396 nan 8.380 nan 0.000 0.426 216 M N 0.422 120.072 119.600 0.083 0.000 2.229 216 M HA -0.087 4.368 4.480 -0.040 0.000 0.264 216 M C 1.710 178.054 176.300 0.074 0.000 1.063 216 M CA 1.115 56.470 55.300 0.091 0.000 1.114 216 M CB -0.148 32.537 32.600 0.142 0.000 1.387 216 M HN 0.170 nan 8.290 nan 0.000 0.420 217 L N -0.438 120.789 121.223 0.007 0.000 2.313 217 L HA 0.043 4.359 4.340 -0.040 0.000 0.214 217 L C 1.310 178.182 176.870 0.003 0.000 1.119 217 L CA 0.631 55.427 54.840 -0.072 0.000 0.809 217 L CB -0.436 41.468 42.059 -0.257 0.000 0.933 217 L HN 0.623 nan 8.230 nan 0.000 0.449 218 G N -1.184 107.610 108.800 -0.010 0.000 2.140 218 G HA2 -0.284 3.652 3.960 -0.040 0.000 0.211 218 G HA3 -0.284 3.652 3.960 -0.040 0.000 0.211 218 G C -0.283 174.432 174.900 -0.309 0.000 1.013 218 G CA -0.562 44.456 45.100 -0.137 0.000 0.705 218 G HN 0.210 nan 8.290 nan 0.000 0.508 219 Y N 0.364 120.605 120.300 -0.099 0.000 2.342 219 Y HA 0.499 5.024 4.550 -0.040 0.000 0.334 219 Y C 1.861 177.737 175.900 -0.039 0.000 1.067 219 Y CA 0.290 58.309 58.100 -0.135 0.000 1.128 219 Y CB 1.877 40.161 38.460 -0.292 0.000 1.200 219 Y HN 0.226 nan 8.280 nan 0.000 0.464 220 T N -2.683 111.913 114.554 0.069 0.000 3.039 220 T HA -0.002 4.323 4.350 -0.040 0.000 0.250 220 T C 0.442 175.186 174.700 0.073 0.000 1.052 220 T CA -0.034 62.105 62.100 0.065 0.000 1.125 220 T CB -0.102 68.779 68.868 0.021 0.000 0.908 220 T HN 0.506 nan 8.240 nan 0.000 0.473 221 D N 3.683 124.136 120.400 0.090 0.000 2.520 221 D HA 0.057 4.673 4.640 -0.040 0.000 0.243 221 D C -1.490 174.837 176.300 0.046 0.000 1.160 221 D CA -1.548 52.504 54.000 0.087 0.000 0.877 221 D CB 1.556 42.441 40.800 0.141 0.000 1.150 221 D HN 0.107 nan 8.370 nan 0.000 0.494 222 P HA -0.102 nan 4.420 nan 0.000 0.221 222 P C 1.099 178.350 177.300 -0.082 0.000 1.150 222 P CA 0.680 63.750 63.100 -0.050 0.000 0.800 222 P CB 0.412 32.097 31.700 -0.024 0.000 0.787 223 Q N -1.675 118.092 119.800 -0.055 0.000 2.230 223 Q HA -0.038 4.278 4.340 -0.040 0.000 0.202 223 Q C 1.758 177.558 176.000 -0.333 0.000 0.963 223 Q CA 0.831 56.559 55.803 -0.126 0.000 0.866 223 Q CB -1.160 27.585 28.738 0.012 0.000 0.931 223 Q HN 0.209 nan 8.270 nan 0.000 0.452 224 F N 0.532 120.129 119.950 -0.589 0.000 2.186 224 F HA -0.146 4.356 4.527 -0.041 0.000 0.299 224 F C 1.855 177.373 175.800 -0.471 0.000 1.090 224 F CA 1.611 59.145 58.000 -0.777 0.000 1.307 224 F CB -0.285 38.356 39.000 -0.599 0.000 1.019 224 F HN 0.010 nan 8.300 nan 0.000 0.489 225 T N 0.029 114.370 114.554 -0.356 0.000 2.746 225 T HA -0.161 4.164 4.350 -0.040 0.000 0.267 225 T C 1.805 176.299 174.700 -0.343 0.000 1.039 225 T CA 1.489 63.364 62.100 -0.374 0.000 1.142 225 T CB -0.266 68.392 68.868 -0.351 0.000 0.866 225 T HN 0.259 nan 8.240 nan 0.000 0.444 226 E N 0.843 120.888 120.200 -0.259 0.000 2.077 226 E HA -0.071 4.255 4.350 -0.040 0.000 0.193 226 E C 2.254 178.738 176.600 -0.195 0.000 0.989 226 E CA 0.727 57.042 56.400 -0.142 0.000 0.800 226 E CB -0.413 29.258 29.700 -0.048 0.000 0.746 226 E HN 0.323 nan 8.360 nan 0.000 0.452 227 L N 0.619 121.614 121.223 -0.380 0.000 2.046 227 L HA -0.154 4.162 4.340 -0.040 0.000 0.208 227 L C 2.438 178.990 176.870 -0.529 0.000 1.077 227 L CA 1.646 56.103 54.840 -0.638 0.000 0.747 227 L CB -0.505 41.096 42.059 -0.763 0.000 0.896 227 L HN 0.074 nan 8.230 nan 0.000 0.432 228 M N -0.364 118.843 119.600 -0.655 0.000 2.117 228 M HA -0.200 4.256 4.480 -0.040 0.000 0.262 228 M C 2.349 178.535 176.300 -0.190 0.000 1.065 228 M CA 1.776 56.762 55.300 -0.524 0.000 1.114 228 M CB -0.282 31.882 32.600 -0.727 0.000 1.361 228 M HN 0.180 nan 8.290 nan 0.000 0.408 229 R N -0.618 119.795 120.500 -0.145 0.000 2.081 229 R HA -0.151 4.165 4.340 -0.040 0.000 0.235 229 R C 2.138 178.451 176.300 0.021 0.000 1.131 229 R CA 1.712 57.809 56.100 -0.006 0.000 0.960 229 R CB -0.977 29.325 30.300 0.004 0.000 0.856 229 R HN 0.368 nan 8.270 nan 0.000 0.436 230 L N -0.244 120.954 121.223 -0.042 0.000 2.027 230 L HA -0.159 4.157 4.340 -0.040 0.000 0.206 230 L C 2.107 178.986 176.870 0.016 0.000 1.074 230 L CA 1.617 56.441 54.840 -0.026 0.000 0.745 230 L CB -0.657 41.341 42.059 -0.102 0.000 0.898 230 L HN 0.085 nan 8.230 nan 0.000 0.433 231 Y N -0.010 120.202 120.300 -0.147 0.000 2.081 231 Y HA -0.281 4.243 4.550 -0.043 0.000 0.280 231 Y C 2.312 178.260 175.900 0.080 0.000 1.163 231 Y CA 2.186 60.251 58.100 -0.058 0.000 1.135 231 Y CB -0.436 37.889 38.460 -0.224 0.000 0.970 231 Y HN 0.167 nan 8.280 nan 0.000 0.498 232 L N -1.157 120.277 121.223 0.351 0.000 2.191 232 L HA -0.225 4.090 4.340 -0.040 0.000 0.212 232 L C 2.204 179.236 176.870 0.270 0.000 1.103 232 L CA 1.661 56.710 54.840 0.348 0.000 0.769 232 L CB -0.711 41.548 42.059 0.334 0.000 0.908 232 L HN 0.257 nan 8.230 nan 0.000 0.438 233 T N 0.381 115.041 114.554 0.177 0.000 2.809 233 T HA -0.088 4.238 4.350 -0.040 0.000 0.260 233 T C 1.833 176.564 174.700 0.051 0.000 1.039 233 T CA 1.402 63.555 62.100 0.088 0.000 1.141 233 T CB -0.105 68.795 68.868 0.053 0.000 0.869 233 T HN 0.452 nan 8.240 nan 0.000 0.437 234 I N -0.683 119.924 120.570 0.061 0.000 2.676 234 I HA -0.017 4.129 4.170 -0.040 0.000 0.259 234 I C 1.773 177.862 176.117 -0.047 0.000 1.194 234 I CA 1.510 62.828 61.300 0.029 0.000 1.473 234 I CB -0.496 37.444 38.000 -0.100 0.000 1.096 234 I HN 0.169 nan 8.210 nan 0.000 0.443 235 H N 1.067 120.090 119.070 -0.079 0.000 2.539 235 H HA 0.105 4.635 4.556 -0.043 0.000 0.269 235 H C 2.462 177.910 175.328 0.200 0.000 0.980 235 H CA 0.694 56.678 56.048 -0.106 0.000 1.152 235 H CB 0.091 29.631 29.762 -0.371 0.000 1.407 235 H HN 0.534 nan 8.280 nan 0.000 0.564 236 S N -0.572 115.305 115.700 0.295 0.000 2.365 236 S HA -0.163 4.283 4.470 -0.040 0.000 0.225 236 S C 0.701 175.524 174.600 0.372 0.000 1.039 236 S CA 1.628 60.001 58.200 0.287 0.000 1.033 236 S CB 0.195 63.460 63.200 0.107 0.000 0.887 236 S HN 0.380 nan 8.310 nan 0.000 0.447 237 D N -1.891 118.798 120.400 0.482 0.000 2.623 237 D HA 0.409 5.025 4.640 -0.040 0.000 0.241 237 D C -1.438 175.220 176.300 0.597 0.000 1.241 237 D CA -0.581 53.739 54.000 0.534 0.000 0.788 237 D CB 1.371 42.509 40.800 0.563 0.000 1.413 237 D HN 0.266 nan 8.370 nan 0.000 0.429 238 H N 2.188 121.431 119.070 0.289 0.000 3.083 238 H HA 0.198 4.728 4.556 -0.044 0.000 0.217 238 H C -0.492 174.867 175.328 0.052 0.000 1.397 238 H CA 0.170 56.322 56.048 0.172 0.000 1.248 238 H CB 0.417 30.299 29.762 0.200 0.000 2.199 238 H HN 0.719 nan 8.280 nan 0.000 0.521 239 E N -1.595 118.618 120.200 0.021 0.000 8.957 239 E HA -0.181 4.145 4.350 -0.040 0.000 0.219 239 E C 0.092 176.269 176.600 -0.705 0.000 1.448 239 E CA 0.895 57.197 56.400 -0.164 0.000 2.519 239 E CB -1.259 28.346 29.700 -0.159 0.000 1.189 239 E HN 0.374 nan 8.360 nan 0.000 0.444 240 G N -0.712 107.505 108.800 -0.971 0.000 2.744 240 G HA2 0.275 4.211 3.960 -0.040 0.000 0.211 240 G HA3 0.275 4.211 3.960 -0.040 0.000 0.211 240 G C 1.057 175.622 174.900 -0.559 0.000 1.146 240 G CA 0.466 44.822 45.100 -1.239 0.000 0.787 240 G HN 0.834 nan 8.290 nan 0.000 0.534 241 G N 0.558 109.137 108.800 -0.368 0.000 2.985 241 G HA2 0.074 4.009 3.960 -0.040 0.000 0.209 241 G HA3 0.074 4.009 3.960 -0.040 0.000 0.209 241 G C 0.597 175.415 174.900 -0.136 0.000 1.165 241 G CA -0.058 44.887 45.100 -0.259 0.000 0.776 241 G HN 0.601 nan 8.290 nan 0.000 0.541 242 N N -0.436 118.195 118.700 -0.116 0.000 2.482 242 N HA 0.167 4.883 4.740 -0.040 0.000 0.260 242 N C 1.194 176.637 175.510 -0.110 0.000 1.236 242 N CA -0.339 52.644 53.050 -0.111 0.000 0.938 242 N CB 1.397 39.899 38.487 0.026 0.000 1.128 242 N HN -0.187 nan 8.380 nan 0.000 0.448 243 V N 0.871 120.591 119.914 -0.323 0.000 2.250 243 V HA -0.347 3.749 4.120 -0.040 0.000 0.250 243 V C 2.492 178.597 176.094 0.017 0.000 1.060 243 V CA 2.580 64.765 62.300 -0.192 0.000 1.030 243 V CB -1.307 30.340 31.823 -0.293 0.000 0.643 243 V HN 0.949 nan 8.190 nan 0.000 0.445 244 S N 1.019 116.836 115.700 0.196 0.000 2.348 244 S HA -0.164 4.282 4.470 -0.040 0.000 0.221 244 S C 2.138 176.822 174.600 0.139 0.000 1.033 244 S CA 1.451 59.750 58.200 0.165 0.000 1.010 244 S CB -0.777 62.493 63.200 0.117 0.000 0.891 244 S HN 0.619 nan 8.310 nan 0.000 0.442 245 A N 1.662 124.580 122.820 0.162 0.000 1.902 245 A HA -0.148 4.148 4.320 -0.040 0.000 0.217 245 A C 2.202 179.909 177.584 0.205 0.000 1.181 245 A CA 1.699 53.837 52.037 0.170 0.000 0.623 245 A CB -1.475 17.530 19.000 0.009 0.000 0.818 245 A HN 0.832 nan 8.150 nan 0.000 0.443 246 H N -0.765 118.307 119.070 0.002 0.000 2.352 246 H HA -0.121 4.434 4.556 -0.000 0.000 0.299 246 H C 2.120 177.519 175.328 0.118 0.000 1.097 246 H CA 1.599 57.666 56.048 0.033 0.000 1.311 246 H CB 0.153 29.892 29.762 -0.038 0.000 1.377 246 H HN 0.453 nan 8.280 nan 0.000 0.504 247 T N -0.126 114.460 114.554 0.053 0.000 2.708 247 T HA -0.203 4.123 4.350 -0.040 0.000 0.266 247 T C 2.354 177.101 174.700 0.079 0.000 1.037 247 T CA 1.702 63.790 62.100 -0.019 0.000 1.146 247 T CB -0.410 68.437 68.868 -0.035 0.000 0.865 247 T HN 0.559 nan 8.240 nan 0.000 0.435 248 S N 0.872 116.660 115.700 0.147 0.000 2.399 248 S HA -0.200 4.246 4.470 -0.040 0.000 0.231 248 S C 1.885 176.623 174.600 0.230 0.000 1.022 248 S CA 1.563 59.870 58.200 0.178 0.000 0.983 248 S CB -0.659 62.683 63.200 0.237 0.000 0.803 248 S HN 0.657 nan 8.310 nan 0.000 0.480 249 H N 1.238 120.435 119.070 0.212 0.000 2.326 249 H HA 0.103 4.628 4.556 -0.051 0.000 0.301 249 H C 1.996 177.441 175.328 0.196 0.000 1.081 249 H CA 1.703 57.903 56.048 0.254 0.000 1.334 249 H CB -0.515 29.463 29.762 0.360 0.000 1.385 249 H HN 0.355 nan 8.280 nan 0.000 0.504 250 L N -0.094 121.288 121.223 0.266 0.000 2.017 250 L HA -0.097 4.219 4.340 -0.040 0.000 0.208 250 L C 2.182 179.076 176.870 0.041 0.000 1.073 250 L CA 1.399 56.312 54.840 0.123 0.000 0.745 250 L CB -0.801 41.278 42.059 0.033 0.000 0.894 250 L HN 0.237 nan 8.230 nan 0.000 0.432 251 V N 0.192 120.128 119.914 0.036 0.000 2.358 251 V HA -0.148 3.947 4.120 -0.040 0.000 0.246 251 V C 2.613 178.707 176.094 -0.000 0.000 1.047 251 V CA 1.660 63.968 62.300 0.014 0.000 1.035 251 V CB -1.513 30.322 31.823 0.019 0.000 0.658 251 V HN 0.630 nan 8.190 nan 0.000 0.452 252 G N 0.131 108.932 108.800 0.002 0.000 2.448 252 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.219 252 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.219 252 G C 1.824 176.687 174.900 -0.062 0.000 1.127 252 G CA 1.234 46.307 45.100 -0.044 0.000 0.766 252 G HN 0.645 nan 8.290 nan 0.000 0.552 253 S N 0.681 116.352 115.700 -0.049 0.000 2.442 253 S HA 0.207 4.652 4.470 -0.040 0.000 0.236 253 S C 2.252 176.854 174.600 0.005 0.000 1.007 253 S CA 1.260 59.444 58.200 -0.027 0.000 0.965 253 S CB -0.194 62.987 63.200 -0.033 0.000 0.773 253 S HN 0.534 nan 8.310 nan 0.000 0.504 254 A N 0.688 123.502 122.820 -0.010 0.000 2.251 254 A HA 0.601 4.897 4.320 -0.040 0.000 0.209 254 A C 1.243 178.799 177.584 -0.047 0.000 1.187 254 A CA 0.324 52.353 52.037 -0.012 0.000 0.823 254 A CB -0.728 18.264 19.000 -0.013 0.000 0.846 254 A HN 0.850 nan 8.150 nan 0.000 0.486 255 L N -1.913 119.273 121.223 -0.062 0.000 4.793 255 L HA -0.169 4.146 4.340 -0.040 0.000 0.404 255 L C 0.344 177.176 176.870 -0.062 0.000 1.022 255 L CA 0.035 54.817 54.840 -0.097 0.000 1.242 255 L CB -2.662 39.316 42.059 -0.135 0.000 2.049 255 L HN 0.200 nan 8.230 nan 0.000 0.637 256 S N 0.872 116.535 115.700 -0.062 0.000 2.562 256 S HA 0.285 4.731 4.470 -0.040 0.000 0.281 256 S C 0.418 175.002 174.600 -0.027 0.000 1.333 256 S CA 0.052 58.243 58.200 -0.016 0.000 1.052 256 S CB 0.947 64.145 63.200 -0.002 0.000 0.884 256 S HN 0.436 nan 8.310 nan 0.000 0.506 257 D N 2.337 122.787 120.400 0.083 0.000 2.361 257 D HA 0.136 4.752 4.640 -0.040 0.000 0.239 257 D C -1.970 174.351 176.300 0.036 0.000 1.200 257 D CA -1.231 52.828 54.000 0.098 0.000 0.915 257 D CB 0.050 41.041 40.800 0.319 0.000 1.170 257 D HN 0.102 nan 8.370 nan 0.000 0.444 258 P HA -0.160 nan 4.420 nan 0.000 0.219 258 P C 0.694 177.986 177.300 -0.013 0.000 1.146 258 P CA 1.289 64.346 63.100 -0.071 0.000 0.808 258 P CB -0.145 31.443 31.700 -0.187 0.000 0.779 259 Y N -0.873 119.472 120.300 0.075 0.000 2.163 259 Y HA -0.106 4.415 4.550 -0.047 0.000 0.288 259 Y C 2.378 178.356 175.900 0.131 0.000 1.136 259 Y CA 0.967 59.134 58.100 0.111 0.000 1.147 259 Y CB -1.152 37.361 38.460 0.087 0.000 0.987 259 Y HN -0.162 nan 8.280 nan 0.000 0.509 260 L N -0.942 120.435 121.223 0.255 0.000 2.027 260 L HA -0.223 4.093 4.340 -0.040 0.000 0.206 260 L C 2.361 179.301 176.870 0.118 0.000 1.074 260 L CA 1.574 56.506 54.840 0.155 0.000 0.745 260 L CB -0.796 41.328 42.059 0.107 0.000 0.898 260 L HN 0.189 nan 8.230 nan 0.000 0.433 261 S N 0.070 115.835 115.700 0.108 0.000 2.368 261 S HA -0.200 4.245 4.470 -0.040 0.000 0.225 261 S C 1.800 176.479 174.600 0.132 0.000 1.030 261 S CA 1.296 59.552 58.200 0.094 0.000 0.999 261 S CB -0.557 62.687 63.200 0.073 0.000 0.844 261 S HN 0.319 nan 8.310 nan 0.000 0.459 262 F N 2.689 122.652 119.950 0.021 0.000 2.186 262 F HA 0.084 4.606 4.527 -0.009 0.000 0.299 262 F C 2.390 178.211 175.800 0.034 0.000 1.090 262 F CA 0.620 58.633 58.000 0.022 0.000 1.307 262 F CB -0.762 38.228 39.000 -0.017 0.000 1.019 262 F HN 0.177 nan 8.300 nan 0.000 0.489 263 A N 0.385 123.244 122.820 0.065 0.000 1.902 263 A HA -0.067 4.229 4.320 -0.040 0.000 0.217 263 A C 2.409 179.935 177.584 -0.097 0.000 1.181 263 A CA 1.756 53.778 52.037 -0.024 0.000 0.623 263 A CB -1.532 17.522 19.000 0.089 0.000 0.818 263 A HN 0.463 nan 8.150 nan 0.000 0.443 264 A N -0.226 122.565 122.820 -0.048 0.000 1.930 264 A HA 0.196 4.492 4.320 -0.040 0.000 0.217 264 A C 2.455 179.977 177.584 -0.103 0.000 1.175 264 A CA 1.884 53.889 52.037 -0.054 0.000 0.627 264 A CB -0.894 18.095 19.000 -0.019 0.000 0.815 264 A HN 1.045 nan 8.150 nan 0.000 0.443 265 A N -0.839 121.888 122.820 -0.154 0.000 1.972 265 A HA -0.108 4.188 4.320 -0.040 0.000 0.219 265 A C 2.108 179.533 177.584 -0.264 0.000 1.169 265 A CA 1.861 53.789 52.037 -0.182 0.000 0.635 265 A CB -0.442 18.450 19.000 -0.181 0.000 0.810 265 A HN 0.425 nan 8.150 nan 0.000 0.446 266 M N -0.018 119.348 119.600 -0.391 0.000 2.229 266 M HA -0.088 4.367 4.480 -0.040 0.000 0.264 266 M C 1.609 177.789 176.300 -0.199 0.000 1.063 266 M CA 0.997 56.089 55.300 -0.346 0.000 1.114 266 M CB -1.728 30.659 32.600 -0.354 0.000 1.387 266 M HN 0.535 nan 8.290 nan 0.000 0.420 267 N N -0.082 118.529 118.700 -0.147 0.000 2.309 267 N HA -0.077 4.639 4.740 -0.040 0.000 0.182 267 N C 1.798 177.255 175.510 -0.089 0.000 1.018 267 N CA 0.920 53.909 53.050 -0.102 0.000 0.876 267 N CB -0.036 38.407 38.487 -0.073 0.000 0.972 267 N HN 0.416 nan 8.380 nan 0.000 0.434 268 G N 1.242 109.996 108.800 -0.078 0.000 2.396 268 G HA2 -0.158 3.778 3.960 -0.040 0.000 0.214 268 G HA3 -0.158 3.778 3.960 -0.040 0.000 0.214 268 G C 1.433 176.343 174.900 0.016 0.000 1.166 268 G CA 0.072 45.161 45.100 -0.018 0.000 0.793 268 G HN 0.127 nan 8.290 nan 0.000 0.533 269 L N 1.381 122.533 121.223 -0.120 0.000 2.191 269 L HA 0.190 4.506 4.340 -0.040 0.000 0.212 269 L C 2.746 179.451 176.870 -0.276 0.000 1.103 269 L CA 1.611 56.218 54.840 -0.388 0.000 0.769 269 L CB -0.264 41.479 42.059 -0.527 0.000 0.908 269 L HN 0.208 nan 8.230 nan 0.000 0.438 270 A N -0.832 121.885 122.820 -0.171 0.000 2.235 270 A HA 0.339 4.635 4.320 -0.040 0.000 0.208 270 A C 1.302 178.819 177.584 -0.111 0.000 1.172 270 A CA 0.420 52.368 52.037 -0.148 0.000 0.786 270 A CB -1.255 17.649 19.000 -0.160 0.000 0.804 270 A HN 0.410 nan 8.150 nan 0.000 0.479 271 G N -0.408 108.357 108.800 -0.059 0.000 2.444 271 G HA2 0.427 4.363 3.960 -0.040 0.000 0.268 271 G HA3 0.427 4.363 3.960 -0.040 0.000 0.268 271 G C -1.524 173.376 174.900 -0.000 0.000 1.203 271 G CA -1.079 44.005 45.100 -0.025 0.000 0.835 271 G HN 0.047 nan 8.290 nan 0.000 0.543 272 P HA -0.076 nan 4.420 nan 0.000 0.219 272 P C 1.699 179.023 177.300 0.040 0.000 1.146 272 P CA 0.793 63.905 63.100 0.021 0.000 0.808 272 P CB 0.212 31.919 31.700 0.012 0.000 0.779 273 L N -3.361 117.885 121.223 0.038 0.000 2.558 273 L HA 0.031 4.347 4.340 -0.040 0.000 0.225 273 L C 1.840 178.764 176.870 0.090 0.000 1.128 273 L CA 0.443 55.306 54.840 0.037 0.000 0.868 273 L CB -0.522 41.539 42.059 0.003 0.000 1.006 273 L HN 0.167 nan 8.230 nan 0.000 0.454 274 H N -0.387 118.668 119.070 -0.024 0.000 3.980 274 H HA 0.298 4.821 4.556 -0.055 0.000 0.225 274 H C 1.507 176.835 175.328 -0.001 0.000 1.531 274 H CA 0.335 56.362 56.048 -0.035 0.000 1.357 274 H CB -0.082 29.629 29.762 -0.086 0.000 0.873 274 H HN -0.148 nan 8.280 nan 0.000 0.645 275 G N 0.511 109.101 108.800 -0.350 0.000 2.448 275 G HA2 -0.190 3.746 3.960 -0.040 0.000 0.219 275 G HA3 -0.190 3.746 3.960 -0.040 0.000 0.219 275 G C 1.463 176.378 174.900 0.025 0.000 1.127 275 G CA 0.834 45.755 45.100 -0.298 0.000 0.766 275 G HN 0.372 nan 8.290 nan 0.000 0.552 276 L N 1.085 122.305 121.223 -0.005 0.000 2.456 276 L HA 0.211 4.527 4.340 -0.040 0.000 0.224 276 L C 2.900 179.848 176.870 0.130 0.000 1.148 276 L CA 1.225 56.104 54.840 0.065 0.000 0.825 276 L CB -0.205 41.854 42.059 0.000 0.000 0.937 276 L HN 0.222 nan 8.230 nan 0.000 0.450 277 A N 0.155 123.060 122.820 0.141 0.000 2.076 277 A HA -0.265 4.031 4.320 -0.040 0.000 0.220 277 A C 2.018 179.725 177.584 0.205 0.000 1.160 277 A CA 1.728 53.856 52.037 0.152 0.000 0.653 277 A CB -1.073 18.014 19.000 0.146 0.000 0.801 277 A HN 0.821 nan 8.150 nan 0.000 0.455 278 N N -0.821 118.042 118.700 0.272 0.000 2.244 278 N HA -0.261 4.454 4.740 -0.040 0.000 0.183 278 N C 1.919 177.649 175.510 0.368 0.000 1.016 278 N CA 1.143 54.387 53.050 0.323 0.000 0.866 278 N CB -0.348 38.354 38.487 0.358 0.000 0.980 278 N HN 0.726 nan 8.380 nan 0.000 0.430 279 Q N 0.810 120.794 119.800 0.308 0.000 2.062 279 Q HA -0.117 4.199 4.340 -0.040 0.000 0.196 279 Q C 1.558 177.679 176.000 0.201 0.000 0.967 279 Q CA 0.846 56.789 55.803 0.233 0.000 0.832 279 Q CB 0.112 28.962 28.738 0.187 0.000 0.899 279 Q HN 0.332 nan 8.270 nan 0.000 0.442 280 E N 0.311 120.624 120.200 0.189 0.000 2.118 280 E HA -0.158 4.168 4.350 -0.040 0.000 0.195 280 E C 2.192 178.932 176.600 0.233 0.000 0.992 280 E CA 1.185 57.692 56.400 0.179 0.000 0.804 280 E CB -0.219 29.556 29.700 0.125 0.000 0.741 280 E HN 0.257 nan 8.360 nan 0.000 0.458 281 V N 1.641 121.696 119.914 0.235 0.000 2.295 281 V HA -0.228 3.868 4.120 -0.040 0.000 0.246 281 V C 2.456 178.764 176.094 0.356 0.000 1.049 281 V CA 1.202 63.673 62.300 0.285 0.000 1.024 281 V CB -0.412 31.562 31.823 0.253 0.000 0.648 281 V HN 0.241 nan 8.190 nan 0.000 0.447 282 L N -0.560 120.847 121.223 0.306 0.000 2.083 282 L HA -0.119 4.197 4.340 -0.040 0.000 0.209 282 L C 2.284 179.285 176.870 0.218 0.000 1.083 282 L CA 1.944 56.946 54.840 0.269 0.000 0.752 282 L CB -0.988 41.228 42.059 0.263 0.000 0.899 282 L HN 0.325 nan 8.230 nan 0.000 0.433 283 L N -2.663 118.687 121.223 0.212 0.000 2.093 283 L HA -0.253 4.063 4.340 -0.040 0.000 0.208 283 L C 2.410 179.426 176.870 0.244 0.000 1.085 283 L CA 1.184 56.134 54.840 0.183 0.000 0.755 283 L CB -0.626 41.533 42.059 0.165 0.000 0.904 283 L HN 0.338 nan 8.230 nan 0.000 0.435 284 W N 0.791 122.167 121.300 0.127 0.000 2.381 284 W HA -0.143 4.494 4.660 -0.039 0.000 0.301 284 W C 2.250 178.859 176.519 0.149 0.000 1.205 284 W CA 1.264 58.708 57.345 0.166 0.000 1.285 284 W CB -0.087 29.476 29.460 0.171 0.000 1.133 284 W HN -0.055 nan 8.180 nan 0.000 0.521 285 L N -0.288 121.087 121.223 0.253 0.000 2.056 285 L HA -0.230 4.085 4.340 -0.040 0.000 0.207 285 L C 2.544 179.380 176.870 -0.056 0.000 1.078 285 L CA 1.598 56.468 54.840 0.051 0.000 0.749 285 L CB -1.156 41.004 42.059 0.169 0.000 0.901 285 L HN -0.174 nan 8.230 nan 0.000 0.433 286 S N -0.718 114.996 115.700 0.024 0.000 2.382 286 S HA -0.249 4.196 4.470 -0.040 0.000 0.228 286 S C 1.933 176.502 174.600 -0.051 0.000 1.027 286 S CA 1.200 59.399 58.200 -0.003 0.000 0.991 286 S CB -0.166 63.056 63.200 0.036 0.000 0.823 286 S HN 0.353 nan 8.310 nan 0.000 0.469 287 Q N 0.637 120.405 119.800 -0.053 0.000 2.230 287 Q HA 0.167 4.483 4.340 -0.040 0.000 0.202 287 Q C 1.987 177.876 176.000 -0.186 0.000 0.963 287 Q CA 0.553 56.328 55.803 -0.046 0.000 0.866 287 Q CB -0.180 28.583 28.738 0.041 0.000 0.931 287 Q HN 0.513 nan 8.270 nan 0.000 0.452 288 L N -0.108 120.854 121.223 -0.435 0.000 1.973 288 L HA -0.250 4.066 4.340 -0.040 0.000 0.208 288 L C 2.045 178.616 176.870 -0.499 0.000 1.073 288 L CA 1.566 55.872 54.840 -0.890 0.000 0.746 288 L CB -0.162 41.262 42.059 -1.058 0.000 0.891 288 L HN 0.254 nan 8.230 nan 0.000 0.433 289 Q N -0.422 119.194 119.800 -0.308 0.000 2.291 289 Q HA -0.275 4.041 4.340 -0.040 0.000 0.206 289 Q C 2.028 177.949 176.000 -0.133 0.000 0.976 289 Q CA 1.819 57.513 55.803 -0.182 0.000 0.875 289 Q CB -0.017 28.658 28.738 -0.106 0.000 0.927 289 Q HN 0.523 nan 8.270 nan 0.000 0.450 290 K N 0.441 120.765 120.400 -0.127 0.000 2.098 290 K HA -0.128 4.168 4.320 -0.040 0.000 0.203 290 K C 0.988 177.549 176.600 -0.065 0.000 1.051 290 K CA 1.584 57.828 56.287 -0.072 0.000 0.957 290 K CB 0.119 32.594 32.500 -0.041 0.000 0.738 290 K HN -0.038 nan 8.250 nan 0.000 0.447 291 D N 0.867 121.217 120.400 -0.084 0.000 2.077 291 D HA -0.059 4.556 4.640 -0.040 0.000 0.196 291 D C 1.897 178.159 176.300 -0.063 0.000 0.986 291 D CA 1.506 55.482 54.000 -0.040 0.000 0.829 291 D CB 0.094 40.911 40.800 0.028 0.000 0.983 291 D HN 0.188 nan 8.370 nan 0.000 0.453 292 L N -0.781 120.360 121.223 -0.136 0.000 2.341 292 L HA 0.263 4.579 4.340 -0.040 0.000 0.214 292 L C 0.842 177.657 176.870 -0.091 0.000 1.115 292 L CA 0.202 54.973 54.840 -0.115 0.000 0.820 292 L CB -0.701 41.258 42.059 -0.167 0.000 0.944 292 L HN 0.113 nan 8.230 nan 0.000 0.452 293 G N 0.215 108.956 108.800 -0.099 0.000 3.391 293 G HA2 -0.055 3.881 3.960 -0.040 0.000 0.675 293 G HA3 -0.055 3.881 3.960 -0.040 0.000 0.675 293 G C 0.879 175.739 174.900 -0.068 0.000 0.899 293 G CA 0.075 45.134 45.100 -0.069 0.000 0.755 293 G HN 0.427 nan 8.290 nan 0.000 0.475 294 A N 2.059 124.843 122.820 -0.060 0.000 1.534 294 A HA -0.324 3.971 4.320 -0.040 0.000 0.355 294 A C 1.483 179.039 177.584 -0.046 0.000 4.590 294 A CA 3.132 55.141 52.037 -0.046 0.000 1.005 294 A CB -1.152 17.834 19.000 -0.023 0.000 0.635 294 A HN 2.301 nan 8.150 nan 0.000 0.506 295 D N -0.288 120.090 120.400 -0.035 0.000 2.456 295 D HA 0.587 5.202 4.640 -0.040 0.000 0.219 295 D C -0.172 176.107 176.300 -0.036 0.000 1.126 295 D CA 0.724 54.706 54.000 -0.031 0.000 0.890 295 D CB 0.370 41.159 40.800 -0.018 0.000 1.025 295 D HN 0.714 nan 8.370 nan 0.000 0.511 296 A N 2.685 125.477 122.820 -0.047 0.000 2.295 296 A HA 0.630 4.926 4.320 -0.040 0.000 0.318 296 A C 0.395 177.964 177.584 -0.025 0.000 1.134 296 A CA -0.658 51.352 52.037 -0.045 0.000 0.827 296 A CB 0.778 19.731 19.000 -0.079 0.000 1.136 296 A HN 0.592 nan 8.150 nan 0.000 0.493 297 S N 0.619 116.311 115.700 -0.014 0.000 2.632 297 S HA 0.238 4.684 4.470 -0.040 0.000 0.267 297 S C 0.027 174.631 174.600 0.008 0.000 1.276 297 S CA -0.273 57.927 58.200 -0.001 0.000 0.998 297 S CB 0.799 64.003 63.200 0.006 0.000 0.953 297 S HN 0.583 nan 8.310 nan 0.000 0.547 298 D N 1.132 121.541 120.400 0.015 0.000 2.144 298 D HA -0.101 4.515 4.640 -0.040 0.000 0.200 298 D C 2.061 178.386 176.300 0.042 0.000 0.978 298 D CA 1.303 55.319 54.000 0.026 0.000 0.833 298 D CB -0.202 40.614 40.800 0.026 0.000 0.961 298 D HN 0.795 nan 8.370 nan 0.000 0.470 299 E N 1.407 121.631 120.200 0.041 0.000 2.110 299 E HA -0.163 4.163 4.350 -0.040 0.000 0.193 299 E C 1.708 178.350 176.600 0.069 0.000 0.988 299 E CA 0.772 57.206 56.400 0.056 0.000 0.804 299 E CB -0.416 29.309 29.700 0.043 0.000 0.745 299 E HN 0.283 nan 8.360 nan 0.000 0.458 300 K N 0.634 121.064 120.400 0.050 0.000 2.097 300 K HA 0.039 4.335 4.320 -0.040 0.000 0.205 300 K C 2.477 179.127 176.600 0.083 0.000 1.050 300 K CA 0.623 56.944 56.287 0.057 0.000 0.938 300 K CB -0.161 32.353 32.500 0.023 0.000 0.718 300 K HN 0.163 nan 8.250 nan 0.000 0.442 301 L N 0.525 121.782 121.223 0.057 0.000 2.046 301 L HA -0.168 4.148 4.340 -0.040 0.000 0.208 301 L C 2.669 179.626 176.870 0.146 0.000 1.077 301 L CA 1.136 56.019 54.840 0.071 0.000 0.747 301 L CB -0.364 41.722 42.059 0.046 0.000 0.896 301 L HN 0.173 nan 8.230 nan 0.000 0.432 302 R N -0.016 120.562 120.500 0.130 0.000 2.073 302 R HA -0.173 4.143 4.340 -0.040 0.000 0.234 302 R C 1.924 178.384 176.300 0.267 0.000 1.134 302 R CA 1.683 57.885 56.100 0.169 0.000 0.952 302 R CB -0.369 30.046 30.300 0.192 0.000 0.850 302 R HN 0.379 nan 8.270 nan 0.000 0.433 303 D N -0.253 120.293 120.400 0.243 0.000 2.104 303 D HA -0.212 4.404 4.640 -0.040 0.000 0.194 303 D C 1.661 178.103 176.300 0.236 0.000 0.994 303 D CA 1.248 55.391 54.000 0.238 0.000 0.830 303 D CB -0.411 40.483 40.800 0.157 0.000 0.959 303 D HN 0.218 nan 8.370 nan 0.000 0.452 304 Y N 1.041 121.392 120.300 0.085 0.000 2.165 304 Y HA -0.178 4.348 4.550 -0.041 0.000 0.286 304 Y C 2.271 178.244 175.900 0.122 0.000 1.155 304 Y CA 1.283 59.411 58.100 0.046 0.000 1.164 304 Y CB -0.263 38.158 38.460 -0.065 0.000 0.978 304 Y HN -0.080 nan 8.280 nan 0.000 0.513 305 I N -1.520 119.188 120.570 0.231 0.000 2.226 305 I HA -0.335 3.811 4.170 -0.040 0.000 0.245 305 I C 1.987 178.078 176.117 -0.043 0.000 1.100 305 I CA 1.598 62.977 61.300 0.131 0.000 1.374 305 I CB -0.551 37.447 38.000 -0.004 0.000 1.057 305 I HN 0.284 nan 8.210 nan 0.000 0.413 306 W N 1.022 122.343 121.300 0.036 0.000 2.358 306 W HA -0.214 4.423 4.660 -0.039 0.000 0.303 306 W C 2.640 179.144 176.519 -0.025 0.000 1.208 306 W CA 1.290 58.636 57.345 0.001 0.000 1.274 306 W CB -0.466 28.995 29.460 0.001 0.000 1.138 306 W HN 0.182 nan 8.180 nan 0.000 0.515 307 N N -0.321 118.479 118.700 0.166 0.000 2.104 307 N HA -0.168 4.548 4.740 -0.040 0.000 0.190 307 N C 1.413 176.928 175.510 0.008 0.000 1.024 307 N CA 2.186 55.264 53.050 0.046 0.000 0.853 307 N CB -0.352 38.094 38.487 -0.069 0.000 1.008 307 N HN 0.064 nan 8.380 nan 0.000 0.424 308 T N 1.965 116.503 114.554 -0.028 0.000 2.708 308 T HA -0.045 4.281 4.350 -0.040 0.000 0.266 308 T C 2.089 176.800 174.700 0.019 0.000 1.037 308 T CA 0.928 63.037 62.100 0.015 0.000 1.146 308 T CB -0.198 68.736 68.868 0.111 0.000 0.865 308 T HN 0.184 nan 8.240 nan 0.000 0.435 309 L N 1.191 122.418 121.223 0.007 0.000 2.046 309 L HA -0.118 4.198 4.340 -0.040 0.000 0.208 309 L C 2.441 179.368 176.870 0.095 0.000 1.077 309 L CA 1.017 55.864 54.840 0.011 0.000 0.747 309 L CB -0.602 41.406 42.059 -0.084 0.000 0.896 309 L HN 0.212 nan 8.230 nan 0.000 0.432 310 N N -0.662 118.132 118.700 0.156 0.000 2.453 310 N HA -0.096 4.620 4.740 -0.040 0.000 0.183 310 N C 1.618 177.168 175.510 0.067 0.000 1.041 310 N CA 0.841 53.969 53.050 0.130 0.000 0.900 310 N CB -0.025 38.544 38.487 0.136 0.000 0.961 310 N HN 0.146 nan 8.380 nan 0.000 0.443 311 S N -0.604 115.125 115.700 0.049 0.000 2.631 311 S HA 0.228 4.674 4.470 -0.040 0.000 0.217 311 S C 1.123 175.739 174.600 0.026 0.000 0.958 311 S CA 0.301 58.520 58.200 0.031 0.000 0.920 311 S CB 0.080 63.294 63.200 0.022 0.000 0.776 311 S HN 0.534 nan 8.310 nan 0.000 0.517 312 G N 2.134 110.950 108.800 0.027 0.000 2.182 312 G HA2 -0.253 3.683 3.960 -0.040 0.000 0.248 312 G HA3 -0.253 3.683 3.960 -0.040 0.000 0.248 312 G C -0.090 174.815 174.900 0.010 0.000 1.042 312 G CA -0.175 44.935 45.100 0.018 0.000 0.775 312 G HN 0.485 nan 8.290 nan 0.000 0.501 313 R N -1.254 119.250 120.500 0.005 0.000 2.919 313 R HA 0.788 5.104 4.340 -0.040 0.000 0.260 313 R C 0.430 176.708 176.300 -0.037 0.000 1.067 313 R CA -0.488 55.609 56.100 -0.004 0.000 1.003 313 R CB 1.917 32.225 30.300 0.015 0.000 1.192 313 R HN 0.568 nan 8.270 nan 0.000 0.488 314 V N -1.570 118.311 119.914 -0.056 0.000 2.966 314 V HA 0.555 4.650 4.120 -0.040 0.000 0.317 314 V C -0.095 175.886 176.094 -0.189 0.000 1.070 314 V CA -0.865 61.376 62.300 -0.099 0.000 1.008 314 V CB 1.778 33.558 31.823 -0.073 0.000 1.070 314 V HN 0.381 nan 8.190 nan 0.000 0.457 315 V N 4.285 124.045 119.914 -0.257 0.000 2.368 315 V HA 0.370 4.466 4.120 -0.040 0.000 0.266 315 V C -1.961 173.921 176.094 -0.353 0.000 1.045 315 V CA -1.285 60.721 62.300 -0.490 0.000 0.899 315 V CB 0.895 32.428 31.823 -0.483 0.000 1.006 315 V HN 0.961 nan 8.190 nan 0.000 0.470 316 P HA 0.300 nan 4.420 nan 0.000 0.271 316 P C 0.851 178.142 177.300 -0.015 0.000 1.216 316 P CA 0.696 63.706 63.100 -0.149 0.000 0.776 316 P CB 1.063 32.709 31.700 -0.091 0.000 0.881 317 G N 0.377 109.203 108.800 0.044 0.000 2.175 317 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.244 317 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.244 317 G C -0.480 174.310 174.900 -0.184 0.000 0.982 317 G CA -0.221 44.887 45.100 0.013 0.000 0.641 317 G HN 0.494 nan 8.290 nan 0.000 0.527 318 Y N 0.138 120.402 120.300 -0.060 0.000 2.485 318 Y HA 0.590 5.116 4.550 -0.040 0.000 0.345 318 Y C 0.861 176.747 175.900 -0.024 0.000 0.998 318 Y CA 0.186 58.251 58.100 -0.058 0.000 1.059 318 Y CB 2.177 40.566 38.460 -0.120 0.000 1.234 318 Y HN 1.312 nan 8.280 nan 0.000 0.461 319 G N 1.795 110.665 108.800 0.117 0.000 2.746 319 G HA2 0.042 3.978 3.960 -0.040 0.000 0.685 319 G HA3 0.042 3.978 3.960 -0.040 0.000 0.685 319 G C -1.623 173.385 174.900 0.180 0.000 1.350 319 G CA -0.636 44.530 45.100 0.111 0.000 0.837 319 G HN 0.980 nan 8.290 nan 0.000 0.564 320 H N -0.585 118.510 119.070 0.042 0.000 3.094 320 H HA 0.524 5.057 4.556 -0.038 0.000 0.335 320 H C 0.912 176.263 175.328 0.038 0.000 1.254 320 H CA 0.261 56.338 56.048 0.049 0.000 1.240 320 H CB 1.577 31.381 29.762 0.070 0.000 1.936 320 H HN 1.232 nan 8.280 nan 0.000 0.536 321 A N 2.608 125.254 122.820 -0.290 0.000 2.014 321 A HA 0.038 4.333 4.320 -0.040 0.000 0.218 321 A C 1.243 178.860 177.584 0.054 0.000 1.163 321 A CA 1.953 53.925 52.037 -0.109 0.000 0.652 321 A CB 0.051 18.939 19.000 -0.188 0.000 0.808 321 A HN 0.275 nan 8.150 nan 0.000 0.449 322 V N -1.207 118.872 119.914 0.276 0.000 3.137 322 V HA 0.216 4.311 4.120 -0.040 0.000 0.236 322 V C 0.826 177.042 176.094 0.203 0.000 1.260 322 V CA -0.226 62.208 62.300 0.224 0.000 1.244 322 V CB -0.352 31.582 31.823 0.185 0.000 1.016 322 V HN 0.372 nan 8.190 nan 0.000 0.477 323 L N 1.453 122.831 121.223 0.258 0.000 2.485 323 L HA 0.147 4.462 4.340 -0.040 0.000 0.275 323 L C 1.355 178.295 176.870 0.116 0.000 1.207 323 L CA 0.305 55.160 54.840 0.024 0.000 0.855 323 L CB 0.335 42.255 42.059 -0.232 0.000 1.114 323 L HN 0.197 nan 8.230 nan 0.000 0.485 324 R N 1.876 122.431 120.500 0.091 0.000 2.476 324 R HA 0.295 4.611 4.340 -0.040 0.000 0.276 324 R C -0.403 176.031 176.300 0.222 0.000 0.941 324 R CA 0.028 56.224 56.100 0.159 0.000 1.088 324 R CB 0.455 30.820 30.300 0.109 0.000 1.216 324 R HN 0.484 nan 8.270 nan 0.000 0.533 325 K N -0.078 120.364 120.400 0.069 0.000 2.469 325 K HA 0.348 4.644 4.320 -0.040 0.000 0.268 325 K C -0.433 176.045 176.600 -0.204 0.000 1.027 325 K CA -0.730 55.420 56.287 -0.230 0.000 0.893 325 K CB 0.991 33.336 32.500 -0.258 0.000 1.460 325 K HN -0.289 nan 8.250 nan 0.000 0.449 326 T N 2.104 116.408 114.554 -0.417 0.000 2.866 326 T HA -0.074 4.252 4.350 -0.040 0.000 0.293 326 T C 0.050 174.670 174.700 -0.134 0.000 1.005 326 T CA 0.424 62.412 62.100 -0.188 0.000 1.162 326 T CB -0.048 68.701 68.868 -0.199 0.000 0.968 326 T HN 0.286 nan 8.240 nan 0.000 0.530 327 D N 4.688 125.021 120.400 -0.113 0.000 2.434 327 D HA 0.024 4.639 4.640 -0.040 0.000 0.252 327 D C -1.076 175.197 176.300 -0.046 0.000 1.185 327 D CA -1.996 51.946 54.000 -0.098 0.000 0.886 327 D CB 1.230 41.963 40.800 -0.111 0.000 1.148 327 D HN 0.199 nan 8.370 nan 0.000 0.483 328 P HA -0.110 nan 4.420 nan 0.000 0.222 328 P C 1.087 178.351 177.300 -0.060 0.000 1.147 328 P CA 0.862 63.933 63.100 -0.049 0.000 0.790 328 P CB 0.317 31.983 31.700 -0.057 0.000 0.780 329 R N -1.640 118.806 120.500 -0.090 0.000 2.148 329 R HA -0.129 4.187 4.340 -0.040 0.000 0.227 329 R C 2.472 178.685 176.300 -0.144 0.000 1.103 329 R CA 0.992 56.999 56.100 -0.155 0.000 0.983 329 R CB -0.830 29.312 30.300 -0.263 0.000 0.874 329 R HN 0.246 nan 8.270 nan 0.000 0.451 330 Y N 1.262 121.444 120.300 -0.197 0.000 2.184 330 Y HA -0.168 4.357 4.550 -0.042 0.000 0.290 330 Y C 2.219 177.998 175.900 -0.201 0.000 1.129 330 Y CA 1.733 59.726 58.100 -0.177 0.000 1.144 330 Y CB -0.256 38.098 38.460 -0.177 0.000 0.995 330 Y HN -0.128 nan 8.280 nan 0.000 0.513 331 T N -0.326 114.209 114.554 -0.032 0.000 2.720 331 T HA -0.291 4.034 4.350 -0.040 0.000 0.268 331 T C 2.076 176.678 174.700 -0.163 0.000 1.037 331 T CA 1.535 63.586 62.100 -0.082 0.000 1.144 331 T CB -1.113 67.754 68.868 -0.002 0.000 0.864 331 T HN 0.676 nan 8.240 nan 0.000 0.444 332 C N 1.411 120.625 119.300 -0.143 0.000 2.425 332 C HA -0.075 4.361 4.460 -0.040 0.000 0.277 332 C C 2.660 177.543 174.990 -0.179 0.000 1.280 332 C CA 0.904 59.850 59.018 -0.119 0.000 1.744 332 C CB -1.241 26.451 27.740 -0.080 0.000 1.989 332 C HN 0.551 nan 8.230 nan 0.000 0.491 333 Q N -0.218 119.380 119.800 -0.338 0.000 2.083 333 Q HA -0.143 4.173 4.340 -0.040 0.000 0.198 333 Q C 2.522 178.110 176.000 -0.686 0.000 0.969 333 Q CA 1.419 56.935 55.803 -0.478 0.000 0.838 333 Q CB -0.302 28.098 28.738 -0.563 0.000 0.900 333 Q HN 0.698 nan 8.270 nan 0.000 0.436 334 R N 1.276 121.238 120.500 -0.896 0.000 2.091 334 R HA -0.205 4.111 4.340 -0.040 0.000 0.238 334 R C 2.245 178.404 176.300 -0.234 0.000 1.136 334 R CA 1.796 57.546 56.100 -0.582 0.000 0.959 334 R CB -0.106 30.016 30.300 -0.298 0.000 0.856 334 R HN 0.361 nan 8.270 nan 0.000 0.437 335 E N -0.456 119.643 120.200 -0.169 0.000 2.110 335 E HA -0.243 4.083 4.350 -0.040 0.000 0.193 335 E C 1.813 178.360 176.600 -0.087 0.000 0.988 335 E CA 1.171 57.517 56.400 -0.089 0.000 0.804 335 E CB -0.452 29.216 29.700 -0.054 0.000 0.745 335 E HN 0.435 nan 8.360 nan 0.000 0.458 336 F N 1.822 121.665 119.950 -0.178 0.000 2.146 336 F HA 0.003 4.507 4.527 -0.038 0.000 0.298 336 F C 2.345 178.077 175.800 -0.112 0.000 1.096 336 F CA 1.526 59.488 58.000 -0.063 0.000 1.275 336 F CB -0.458 38.509 39.000 -0.056 0.000 1.008 336 F HN 0.132 nan 8.300 nan 0.000 0.480 337 A N 0.797 123.571 122.820 -0.078 0.000 1.858 337 A HA -0.162 4.134 4.320 -0.040 0.000 0.216 337 A C 2.270 179.519 177.584 -0.558 0.000 1.190 337 A CA 1.897 53.658 52.037 -0.460 0.000 0.617 337 A CB -1.314 17.052 19.000 -1.057 0.000 0.827 337 A HN 0.475 nan 8.150 nan 0.000 0.443 338 L N -0.819 120.171 121.223 -0.389 0.000 2.127 338 L HA -0.225 4.091 4.340 -0.040 0.000 0.211 338 L C 2.390 179.112 176.870 -0.246 0.000 1.089 338 L CA 1.345 56.077 54.840 -0.179 0.000 0.757 338 L CB -0.356 41.683 42.059 -0.032 0.000 0.899 338 L HN 0.225 nan 8.230 nan 0.000 0.434 339 K N -1.150 119.012 120.400 -0.396 0.000 2.076 339 K HA -0.010 4.286 4.320 -0.040 0.000 0.204 339 K C 1.928 178.058 176.600 -0.784 0.000 1.051 339 K CA 1.313 57.233 56.287 -0.611 0.000 0.949 339 K CB -0.440 31.556 32.500 -0.840 0.000 0.726 339 K HN 0.431 nan 8.250 nan 0.000 0.443 340 H N -0.506 118.317 119.070 -0.413 0.000 2.729 340 H HA 0.246 4.777 4.556 -0.040 0.000 0.263 340 H C 0.645 175.769 175.328 -0.340 0.000 0.961 340 H CA 0.440 56.285 56.048 -0.339 0.000 1.217 340 H CB 0.619 30.147 29.762 -0.390 0.000 1.447 340 H HN 0.037 nan 8.280 nan 0.000 0.496 341 L N -1.537 119.463 121.223 -0.372 0.000 2.745 341 L HA 0.402 4.717 4.340 -0.040 0.000 0.296 341 L C -2.440 174.254 176.870 -0.293 0.000 1.362 341 L CA -1.395 53.113 54.840 -0.554 0.000 0.724 341 L CB 1.266 42.520 42.059 -1.341 0.000 1.069 341 L HN -0.272 nan 8.230 nan 0.000 0.535 342 P HA -0.071 nan 4.420 nan 0.000 0.219 342 P C 1.034 178.490 177.300 0.259 0.000 1.146 342 P CA 1.118 64.290 63.100 0.119 0.000 0.808 342 P CB 0.312 32.050 31.700 0.063 0.000 0.779 343 S N -1.238 114.542 115.700 0.133 0.000 2.557 343 S HA 0.047 4.492 4.470 -0.040 0.000 0.223 343 S C 0.451 175.141 174.600 0.150 0.000 0.969 343 S CA -0.349 57.930 58.200 0.132 0.000 0.927 343 S CB -0.729 62.523 63.200 0.085 0.000 0.806 343 S HN 0.227 nan 8.310 nan 0.000 0.489 344 D N 2.591 123.099 120.400 0.180 0.000 2.458 344 D HA 0.074 4.690 4.640 -0.040 0.000 0.243 344 D C -1.382 175.029 176.300 0.186 0.000 1.146 344 D CA -1.566 52.551 54.000 0.195 0.000 0.877 344 D CB 1.061 41.965 40.800 0.174 0.000 1.176 344 D HN -0.006 nan 8.370 nan 0.000 0.461 345 P HA -0.140 nan 4.420 nan 0.000 0.218 345 P C 1.303 178.647 177.300 0.073 0.000 1.149 345 P CA 0.973 64.119 63.100 0.076 0.000 0.817 345 P CB 0.076 31.809 31.700 0.056 0.000 0.785 346 M N -1.923 117.750 119.600 0.121 0.000 2.236 346 M HA -0.040 4.416 4.480 -0.040 0.000 0.266 346 M C 1.921 178.309 176.300 0.146 0.000 1.070 346 M CA 1.347 56.719 55.300 0.120 0.000 1.137 346 M CB -0.515 32.172 32.600 0.147 0.000 1.378 346 M HN -0.238 nan 8.290 nan 0.000 0.426 347 F N 1.080 121.052 119.950 0.037 0.000 2.102 347 F HA -0.152 4.351 4.527 -0.041 0.000 0.298 347 F C 1.785 177.605 175.800 0.034 0.000 1.105 347 F CA 1.785 59.797 58.000 0.021 0.000 1.239 347 F CB -0.562 38.451 39.000 0.022 0.000 0.991 347 F HN 0.008 nan 8.300 nan 0.000 0.474 348 K N 0.039 120.296 120.400 -0.239 0.000 2.103 348 K HA -0.184 4.111 4.320 -0.040 0.000 0.207 348 K C 1.986 178.473 176.600 -0.189 0.000 1.048 348 K CA 1.646 57.736 56.287 -0.328 0.000 0.930 348 K CB -0.581 31.836 32.500 -0.140 0.000 0.716 348 K HN 0.337 nan 8.250 nan 0.000 0.444 349 L N 0.555 121.732 121.223 -0.076 0.000 2.027 349 L HA -0.132 4.184 4.340 -0.040 0.000 0.206 349 L C 1.913 178.796 176.870 0.020 0.000 1.074 349 L CA 1.478 56.306 54.840 -0.020 0.000 0.745 349 L CB -0.356 41.703 42.059 0.001 0.000 0.898 349 L HN -0.096 nan 8.230 nan 0.000 0.433 350 V N 0.442 120.368 119.914 0.021 0.000 2.392 350 V HA -0.327 3.769 4.120 -0.040 0.000 0.249 350 V C 2.839 178.991 176.094 0.098 0.000 1.059 350 V CA 1.706 64.047 62.300 0.069 0.000 1.051 350 V CB -1.507 30.298 31.823 -0.029 0.000 0.658 350 V HN 0.635 nan 8.190 nan 0.000 0.455 351 A N -1.013 121.762 122.820 -0.075 0.000 1.902 351 A HA -0.297 3.999 4.320 -0.040 0.000 0.217 351 A C 2.255 179.907 177.584 0.113 0.000 1.181 351 A CA 2.027 54.059 52.037 -0.008 0.000 0.623 351 A CB -0.525 18.287 19.000 -0.313 0.000 0.818 351 A HN 0.583 nan 8.150 nan 0.000 0.443 352 Q N -0.567 119.256 119.800 0.037 0.000 2.119 352 Q HA -0.072 4.244 4.340 -0.040 0.000 0.201 352 Q C 1.885 177.958 176.000 0.122 0.000 0.972 352 Q CA 1.173 57.012 55.803 0.061 0.000 0.847 352 Q CB -0.195 28.554 28.738 0.018 0.000 0.903 352 Q HN 0.697 nan 8.270 nan 0.000 0.433 353 L N -0.396 120.932 121.223 0.175 0.000 2.201 353 L HA -0.165 4.150 4.340 -0.040 0.000 0.212 353 L C 2.195 179.243 176.870 0.297 0.000 1.105 353 L CA 0.582 55.549 54.840 0.211 0.000 0.775 353 L CB -0.430 41.797 42.059 0.280 0.000 0.913 353 L HN 0.330 nan 8.230 nan 0.000 0.440 354 Y N 1.353 121.794 120.300 0.233 0.000 2.274 354 Y HA -0.211 4.315 4.550 -0.039 0.000 0.290 354 Y C 2.241 178.261 175.900 0.199 0.000 1.145 354 Y CA 1.231 59.501 58.100 0.284 0.000 1.203 354 Y CB -0.194 38.465 38.460 0.333 0.000 0.984 354 Y HN 0.093 nan 8.280 nan 0.000 0.533 355 K N -0.735 119.736 120.400 0.117 0.000 2.296 355 K HA 0.050 4.346 4.320 -0.040 0.000 0.200 355 K C 1.666 178.267 176.600 0.001 0.000 1.048 355 K CA 1.268 57.551 56.287 -0.008 0.000 0.966 355 K CB 0.248 32.757 32.500 0.014 0.000 0.754 355 K HN 0.343 nan 8.250 nan 0.000 0.466 356 I N -0.864 119.722 120.570 0.027 0.000 3.565 356 I HA -0.100 4.046 4.170 -0.040 0.000 0.287 356 I C 1.890 177.951 176.117 -0.094 0.000 1.193 356 I CA 0.178 61.468 61.300 -0.016 0.000 1.402 356 I CB 0.052 38.059 38.000 0.011 0.000 1.284 356 I HN -0.204 nan 8.210 nan 0.000 0.454 357 V N 2.448 122.269 119.914 -0.155 0.000 2.287 357 V HA -0.162 3.934 4.120 -0.040 0.000 0.248 357 V C -0.403 175.470 176.094 -0.370 0.000 1.053 357 V CA 2.269 64.340 62.300 -0.382 0.000 1.027 357 V CB -2.063 29.239 31.823 -0.868 0.000 0.646 357 V HN 0.279 nan 8.190 nan 0.000 0.447 358 P HA -0.129 nan 4.420 nan 0.000 0.215 358 P C 1.163 178.277 177.300 -0.311 0.000 1.153 358 P CA 1.691 64.603 63.100 -0.314 0.000 0.853 358 P CB -0.232 31.256 31.700 -0.352 0.000 0.788 359 N N -0.948 117.627 118.700 -0.209 0.000 2.120 359 N HA -0.104 4.612 4.740 -0.040 0.000 0.188 359 N C 1.593 177.026 175.510 -0.130 0.000 1.024 359 N CA 0.915 53.881 53.050 -0.141 0.000 0.852 359 N CB -0.859 37.586 38.487 -0.070 0.000 1.003 359 N HN -0.073 nan 8.380 nan 0.000 0.424 360 V N 1.081 120.885 119.914 -0.183 0.000 2.358 360 V HA -0.134 3.962 4.120 -0.040 0.000 0.246 360 V C 2.121 178.017 176.094 -0.330 0.000 1.047 360 V CA 1.255 63.400 62.300 -0.259 0.000 1.035 360 V CB -0.523 31.028 31.823 -0.453 0.000 0.658 360 V HN 0.321 nan 8.190 nan 0.000 0.452 361 L N -0.896 120.128 121.223 -0.333 0.000 2.083 361 L HA -0.196 4.119 4.340 -0.040 0.000 0.209 361 L C 2.397 179.151 176.870 -0.193 0.000 1.083 361 L CA 1.452 56.118 54.840 -0.289 0.000 0.752 361 L CB -0.434 41.463 42.059 -0.271 0.000 0.899 361 L HN 0.316 nan 8.230 nan 0.000 0.433 362 L N -0.238 120.874 121.223 -0.185 0.000 2.056 362 L HA -0.227 4.089 4.340 -0.040 0.000 0.207 362 L C 2.714 179.557 176.870 -0.046 0.000 1.078 362 L CA 1.500 56.264 54.840 -0.127 0.000 0.749 362 L CB -0.441 41.537 42.059 -0.135 0.000 0.901 362 L HN 0.335 nan 8.230 nan 0.000 0.433 363 E N -0.047 120.146 120.200 -0.011 0.000 2.085 363 E HA -0.337 3.988 4.350 -0.040 0.000 0.194 363 E C 2.127 178.824 176.600 0.163 0.000 0.994 363 E CA 1.573 58.034 56.400 0.102 0.000 0.801 363 E CB -0.224 29.586 29.700 0.184 0.000 0.743 363 E HN 0.530 nan 8.360 nan 0.000 0.453 364 Q N 0.129 120.008 119.800 0.131 0.000 2.226 364 Q HA -0.117 4.199 4.340 -0.040 0.000 0.204 364 Q C 1.211 177.261 176.000 0.083 0.000 0.975 364 Q CA 1.361 57.273 55.803 0.182 0.000 0.866 364 Q CB -0.296 28.431 28.738 -0.019 0.000 0.915 364 Q HN 0.566 nan 8.270 nan 0.000 0.440 365 G N 0.648 109.460 108.800 0.020 0.000 2.168 365 G HA2 -0.328 3.608 3.960 -0.040 0.000 0.257 365 G HA3 -0.328 3.608 3.960 -0.040 0.000 0.257 365 G C 0.674 175.572 174.900 -0.003 0.000 0.997 365 G CA 0.894 45.998 45.100 0.006 0.000 0.708 365 G HN 0.410 nan 8.290 nan 0.000 0.520 366 K N -0.353 120.037 120.400 -0.017 0.000 2.306 366 K HA 0.526 4.822 4.320 -0.040 0.000 0.200 366 K C 1.745 178.328 176.600 -0.028 0.000 1.083 366 K CA 0.527 56.805 56.287 -0.016 0.000 0.959 366 K CB 0.271 32.763 32.500 -0.014 0.000 0.994 366 K HN 0.538 nan 8.250 nan 0.000 0.492 367 A N 2.028 124.819 122.820 -0.049 0.000 2.462 367 A HA 0.030 4.326 4.320 -0.040 0.000 0.243 367 A C 0.631 178.194 177.584 -0.034 0.000 1.076 367 A CA 0.172 52.182 52.037 -0.045 0.000 0.773 367 A CB 0.370 19.331 19.000 -0.065 0.000 1.010 367 A HN 0.167 nan 8.150 nan 0.000 0.493 368 K N 0.845 121.240 120.400 -0.009 0.000 2.186 368 K HA -0.041 4.254 4.320 -0.040 0.000 0.202 368 K C 0.147 176.759 176.600 0.020 0.000 1.052 368 K CA 0.698 56.989 56.287 0.008 0.000 0.965 368 K CB 0.016 32.531 32.500 0.026 0.000 0.746 368 K HN 0.691 nan 8.250 nan 0.000 0.457 369 N N 1.575 120.292 118.700 0.028 0.000 2.479 369 N HA 0.104 4.820 4.740 -0.040 0.000 0.261 369 N C -2.354 173.121 175.510 -0.058 0.000 0.979 369 N CA -2.154 50.934 53.050 0.063 0.000 0.930 369 N CB 1.602 40.188 38.487 0.165 0.000 1.172 369 N HN -0.168 nan 8.380 nan 0.000 0.499 370 P HA 0.166 nan 4.420 nan 0.000 0.262 370 P C -0.581 176.523 177.300 -0.325 0.000 1.304 370 P CA -0.081 62.788 63.100 -0.385 0.000 0.859 370 P CB -0.128 31.205 31.700 -0.611 0.000 1.310 371 W N 2.413 123.788 121.300 0.125 0.000 2.283 371 W HA 0.376 5.011 4.660 -0.042 0.000 0.341 371 W C -1.892 174.541 176.519 -0.143 0.000 1.206 371 W CA -2.639 54.754 57.345 0.080 0.000 1.294 371 W CB -0.305 29.166 29.460 0.019 0.000 1.154 371 W HN -0.165 nan 8.180 nan 0.000 0.613 372 P HA 0.089 nan 4.420 nan 0.000 0.274 372 P C -0.905 176.105 177.300 -0.483 0.000 1.237 372 P CA -0.321 62.224 63.100 -0.924 0.000 0.793 372 P CB 0.863 31.602 31.700 -1.602 0.000 0.977 373 N N -0.785 117.705 118.700 -0.351 0.000 2.525 373 N HA 0.173 4.889 4.740 -0.040 0.000 0.288 373 N C 0.873 176.364 175.510 -0.031 0.000 1.242 373 N CA -1.005 51.978 53.050 -0.111 0.000 0.905 373 N CB -0.075 38.442 38.487 0.051 0.000 1.258 373 N HN 0.037 nan 8.380 nan 0.000 0.551 374 V N -0.012 119.881 119.914 -0.035 0.000 2.370 374 V HA -0.283 3.813 4.120 -0.040 0.000 0.252 374 V C 0.835 176.938 176.094 0.014 0.000 1.068 374 V CA 2.328 64.581 62.300 -0.078 0.000 1.061 374 V CB -0.774 30.860 31.823 -0.315 0.000 0.656 374 V HN 0.677 nan 8.190 nan 0.000 0.455 375 D N 0.177 120.618 120.400 0.069 0.000 2.310 375 D HA -0.057 4.559 4.640 -0.040 0.000 0.212 375 D C 2.072 178.465 176.300 0.154 0.000 0.965 375 D CA 1.301 55.383 54.000 0.138 0.000 0.879 375 D CB -0.177 40.735 40.800 0.187 0.000 0.921 375 D HN 0.606 nan 8.370 nan 0.000 0.510 376 A N -0.121 122.778 122.820 0.130 0.000 2.066 376 A HA -0.161 4.134 4.320 -0.040 0.000 0.218 376 A C 1.803 179.525 177.584 0.230 0.000 1.157 376 A CA 1.100 53.235 52.037 0.164 0.000 0.670 376 A CB -0.274 18.727 19.000 0.002 0.000 0.804 376 A HN 0.217 nan 8.150 nan 0.000 0.453 377 H N -0.986 118.170 119.070 0.144 0.000 2.893 377 H HA 0.144 4.675 4.556 -0.041 0.000 0.270 377 H C 2.038 177.362 175.328 -0.007 0.000 1.095 377 H CA 0.917 56.973 56.048 0.014 0.000 1.186 377 H CB 0.492 30.070 29.762 -0.307 0.000 1.562 377 H HN 0.614 nan 8.280 nan 0.000 0.536 378 S N -0.996 114.802 115.700 0.163 0.000 2.348 378 S HA -0.044 4.402 4.470 -0.040 0.000 0.219 378 S C 2.365 177.015 174.600 0.082 0.000 1.033 378 S CA 0.994 59.257 58.200 0.105 0.000 0.974 378 S CB -0.846 62.387 63.200 0.055 0.000 0.868 378 S HN 0.308 nan 8.310 nan 0.000 0.459 379 G N 1.089 109.936 108.800 0.079 0.000 2.462 379 G HA2 -0.096 3.840 3.960 -0.040 0.000 0.220 379 G HA3 -0.096 3.840 3.960 -0.040 0.000 0.220 379 G C 1.413 176.371 174.900 0.097 0.000 1.121 379 G CA 0.872 45.949 45.100 -0.039 0.000 0.758 379 G HN 0.451 nan 8.290 nan 0.000 0.559 380 V N 0.758 120.768 119.914 0.160 0.000 2.407 380 V HA -0.121 3.975 4.120 -0.040 0.000 0.248 380 V C 2.891 179.091 176.094 0.178 0.000 1.055 380 V CA 1.456 63.864 62.300 0.180 0.000 1.049 380 V CB -0.246 31.671 31.823 0.156 0.000 0.662 380 V HN 0.393 nan 8.190 nan 0.000 0.455 381 L N -1.033 120.286 121.223 0.159 0.000 2.056 381 L HA -0.146 4.169 4.340 -0.040 0.000 0.207 381 L C 2.377 179.399 176.870 0.253 0.000 1.078 381 L CA 1.349 56.295 54.840 0.177 0.000 0.749 381 L CB -0.605 41.503 42.059 0.083 0.000 0.901 381 L HN 0.295 nan 8.230 nan 0.000 0.433 382 L N -0.231 121.057 121.223 0.108 0.000 1.994 382 L HA -0.236 4.080 4.340 -0.040 0.000 0.208 382 L C 2.872 179.838 176.870 0.161 0.000 1.071 382 L CA 1.339 56.226 54.840 0.079 0.000 0.745 382 L CB -0.864 40.991 42.059 -0.340 0.000 0.892 382 L HN 0.384 nan 8.230 nan 0.000 0.431 383 Q N 0.385 120.294 119.800 0.182 0.000 2.112 383 Q HA -0.319 3.997 4.340 -0.040 0.000 0.206 383 Q C 2.218 178.293 176.000 0.125 0.000 0.987 383 Q CA 2.177 58.099 55.803 0.199 0.000 0.858 383 Q CB -0.899 27.978 28.738 0.232 0.000 0.905 383 Q HN 0.589 nan 8.270 nan 0.000 0.420 384 Y N 0.443 120.735 120.300 -0.012 0.000 2.256 384 Y HA -0.234 4.291 4.550 -0.041 0.000 0.288 384 Y C 1.040 176.762 175.900 -0.296 0.000 1.155 384 Y CA 1.695 59.692 58.100 -0.171 0.000 1.203 384 Y CB -0.385 37.897 38.460 -0.296 0.000 0.980 384 Y HN 0.147 nan 8.280 nan 0.000 0.530 385 Y N -0.307 119.974 120.300 -0.032 0.000 2.461 385 Y HA 0.305 4.831 4.550 -0.041 0.000 0.277 385 Y C 1.817 177.584 175.900 -0.222 0.000 1.182 385 Y CA 0.326 58.316 58.100 -0.184 0.000 1.276 385 Y CB 0.311 38.702 38.460 -0.115 0.000 1.087 385 Y HN 0.230 nan 8.280 nan 0.000 0.519 386 G N 0.056 108.834 108.800 -0.037 0.000 2.213 386 G HA2 -0.311 3.625 3.960 -0.040 0.000 0.226 386 G HA3 -0.311 3.625 3.960 -0.040 0.000 0.226 386 G C 0.496 175.461 174.900 0.109 0.000 0.992 386 G CA -0.029 45.096 45.100 0.041 0.000 0.632 386 G HN 0.291 nan 8.290 nan 0.000 0.511 387 M N 3.492 123.108 119.600 0.028 0.000 2.725 387 M HA 0.402 4.858 4.480 -0.040 0.000 0.322 387 M C 1.636 178.088 176.300 0.253 0.000 1.393 387 M CA 0.853 56.224 55.300 0.119 0.000 1.452 387 M CB 0.025 32.585 32.600 -0.067 0.000 1.242 387 M HN 0.318 nan 8.290 nan 0.000 0.487 388 T N -0.970 113.674 114.554 0.149 0.000 3.086 388 T HA 0.208 4.534 4.350 -0.040 0.000 0.250 388 T C 0.119 174.790 174.700 -0.048 0.000 1.074 388 T CA -0.148 62.014 62.100 0.104 0.000 0.988 388 T CB -0.215 68.672 68.868 0.031 0.000 0.988 388 T HN 0.576 nan 8.240 nan 0.000 0.530 389 E N 3.083 123.203 120.200 -0.133 0.000 1.814 389 E HA 0.196 4.521 4.350 -0.040 0.000 0.264 389 E C 1.605 177.953 176.600 -0.420 0.000 1.179 389 E CA -0.330 55.844 56.400 -0.377 0.000 0.972 389 E CB 0.574 29.749 29.700 -0.875 0.000 1.077 389 E HN 0.448 nan 8.360 nan 0.000 0.417 390 M N 1.233 120.482 119.600 -0.585 0.000 2.279 390 M HA -0.178 4.278 4.480 -0.040 0.000 0.264 390 M C 0.294 176.309 176.300 -0.475 0.000 1.062 390 M CA 1.768 56.484 55.300 -0.972 0.000 1.099 390 M CB -0.290 31.966 32.600 -0.573 0.000 1.394 390 M HN 0.302 nan 8.290 nan 0.000 0.426 391 N N -0.590 118.005 118.700 -0.175 0.000 2.515 391 N HA -0.104 4.612 4.740 -0.040 0.000 0.185 391 N C 1.102 176.626 175.510 0.023 0.000 1.109 391 N CA 0.621 53.645 53.050 -0.043 0.000 0.903 391 N CB -0.048 38.374 38.487 -0.107 0.000 0.969 391 N HN 0.452 nan 8.380 nan 0.000 0.450 392 Y N -0.011 120.279 120.300 -0.017 0.000 2.497 392 Y HA 0.042 4.571 4.550 -0.035 0.000 0.265 392 Y C 1.279 177.369 175.900 0.316 0.000 1.111 392 Y CA 0.135 58.349 58.100 0.189 0.000 1.288 392 Y CB 0.033 38.700 38.460 0.345 0.000 1.082 392 Y HN -0.012 nan 8.280 nan 0.000 0.536 393 Y N 0.219 120.620 120.300 0.169 0.000 2.139 393 Y HA -0.283 4.241 4.550 -0.043 0.000 0.282 393 Y C 2.526 178.475 175.900 0.082 0.000 1.179 393 Y CA 1.554 59.725 58.100 0.117 0.000 1.161 393 Y CB -1.660 36.907 38.460 0.178 0.000 0.970 393 Y HN 0.082 nan 8.280 nan 0.000 0.511 394 T N -0.459 114.253 114.554 0.263 0.000 2.881 394 T HA -0.104 4.221 4.350 -0.040 0.000 0.270 394 T C 2.262 177.018 174.700 0.094 0.000 1.068 394 T CA 1.137 63.361 62.100 0.208 0.000 1.131 394 T CB -0.623 68.334 68.868 0.148 0.000 0.871 394 T HN 0.147 nan 8.240 nan 0.000 0.479 395 V N 1.496 121.365 119.914 -0.075 0.000 2.407 395 V HA -0.105 3.991 4.120 -0.040 0.000 0.248 395 V C 2.411 178.473 176.094 -0.054 0.000 1.055 395 V CA 1.366 63.566 62.300 -0.166 0.000 1.049 395 V CB -0.580 30.888 31.823 -0.591 0.000 0.662 395 V HN 0.486 nan 8.190 nan 0.000 0.455 396 L N -1.563 119.619 121.223 -0.067 0.000 2.093 396 L HA -0.132 4.183 4.340 -0.040 0.000 0.208 396 L C 2.397 179.385 176.870 0.196 0.000 1.085 396 L CA 1.362 56.190 54.840 -0.019 0.000 0.755 396 L CB -0.587 41.252 42.059 -0.367 0.000 0.904 396 L HN 0.332 nan 8.230 nan 0.000 0.435 397 F N 1.305 121.301 119.950 0.076 0.000 2.146 397 F HA -0.066 4.448 4.527 -0.022 0.000 0.298 397 F C 2.221 178.096 175.800 0.125 0.000 1.096 397 F CA 1.143 59.200 58.000 0.095 0.000 1.275 397 F CB -0.947 38.083 39.000 0.050 0.000 1.008 397 F HN -0.031 nan 8.300 nan 0.000 0.480 398 G N 0.095 109.065 108.800 0.284 0.000 2.446 398 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.217 398 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.217 398 G C 1.901 177.019 174.900 0.363 0.000 1.168 398 G CA 1.363 46.582 45.100 0.198 0.000 0.771 398 G HN 0.306 nan 8.290 nan 0.000 0.551 399 V N 0.732 120.800 119.914 0.257 0.000 2.332 399 V HA -0.203 3.893 4.120 -0.040 0.000 0.248 399 V C 3.039 179.303 176.094 0.285 0.000 1.055 399 V CA 2.330 64.739 62.300 0.183 0.000 1.038 399 V CB -0.511 31.302 31.823 -0.017 0.000 0.651 399 V HN 0.488 nan 8.190 nan 0.000 0.450 400 S N -0.426 115.482 115.700 0.347 0.000 2.368 400 S HA -0.235 4.211 4.470 -0.040 0.000 0.224 400 S C 2.175 177.004 174.600 0.382 0.000 1.029 400 S CA 1.603 60.038 58.200 0.391 0.000 0.988 400 S CB -0.316 63.138 63.200 0.424 0.000 0.838 400 S HN 0.452 nan 8.310 nan 0.000 0.462 401 R N 1.630 122.401 120.500 0.452 0.000 2.159 401 R HA 0.090 4.406 4.340 -0.040 0.000 0.237 401 R C 2.141 178.698 176.300 0.427 0.000 1.131 401 R CA 1.606 57.974 56.100 0.447 0.000 0.982 401 R CB -1.241 29.294 30.300 0.392 0.000 0.868 401 R HN 0.445 nan 8.270 nan 0.000 0.453 402 A N 0.384 123.432 122.820 0.380 0.000 1.940 402 A HA -0.152 4.143 4.320 -0.040 0.000 0.219 402 A C 2.187 179.796 177.584 0.041 0.000 1.176 402 A CA 1.607 53.664 52.037 0.033 0.000 0.631 402 A CB -0.605 18.146 19.000 -0.415 0.000 0.814 402 A HN 0.359 nan 8.150 nan 0.000 0.446 403 L N -0.979 120.304 121.223 0.100 0.000 2.012 403 L HA -0.171 4.144 4.340 -0.040 0.000 0.210 403 L C 2.827 179.884 176.870 0.313 0.000 1.073 403 L CA 1.409 56.365 54.840 0.194 0.000 0.748 403 L CB -0.934 41.248 42.059 0.205 0.000 0.891 403 L HN 0.494 nan 8.230 nan 0.000 0.431 404 G N -0.168 108.811 108.800 0.298 0.000 2.395 404 G HA2 -0.148 3.788 3.960 -0.040 0.000 0.214 404 G HA3 -0.148 3.788 3.960 -0.040 0.000 0.214 404 G C 1.664 176.771 174.900 0.343 0.000 1.177 404 G CA 0.875 46.169 45.100 0.324 0.000 0.794 404 G HN 0.309 nan 8.290 nan 0.000 0.532 405 V N -0.318 119.819 119.914 0.370 0.000 2.407 405 V HA -0.027 4.068 4.120 -0.040 0.000 0.248 405 V C 2.667 178.921 176.094 0.266 0.000 1.055 405 V CA 1.572 64.100 62.300 0.380 0.000 1.049 405 V CB -0.581 31.487 31.823 0.407 0.000 0.662 405 V HN 0.294 nan 8.190 nan 0.000 0.455 406 L N 0.585 121.928 121.223 0.199 0.000 2.156 406 L HA 0.068 4.383 4.340 -0.040 0.000 0.208 406 L C 3.031 180.002 176.870 0.168 0.000 1.095 406 L CA 1.318 56.233 54.840 0.125 0.000 0.770 406 L CB -0.879 41.177 42.059 -0.005 0.000 0.914 406 L HN 0.418 nan 8.230 nan 0.000 0.439 407 A N -0.015 122.930 122.820 0.208 0.000 1.877 407 A HA -0.278 4.017 4.320 -0.040 0.000 0.216 407 A C 2.238 179.898 177.584 0.127 0.000 1.186 407 A CA 1.936 54.033 52.037 0.100 0.000 0.620 407 A CB -0.502 18.470 19.000 -0.047 0.000 0.822 407 A HN 0.398 nan 8.150 nan 0.000 0.443 408 Q N -0.711 119.134 119.800 0.075 0.000 2.119 408 Q HA -0.082 4.234 4.340 -0.040 0.000 0.201 408 Q C 1.779 177.830 176.000 0.085 0.000 0.972 408 Q CA 1.490 57.284 55.803 -0.014 0.000 0.847 408 Q CB -0.527 27.968 28.738 -0.406 0.000 0.903 408 Q HN 0.453 nan 8.270 nan 0.000 0.433 409 L N 0.019 121.307 121.223 0.108 0.000 2.042 409 L HA -0.136 4.180 4.340 -0.040 0.000 0.210 409 L C 2.001 178.889 176.870 0.031 0.000 1.076 409 L CA 1.697 56.585 54.840 0.080 0.000 0.749 409 L CB -0.488 41.612 42.059 0.069 0.000 0.893 409 L HN 0.391 nan 8.230 nan 0.000 0.432 410 I N -2.289 118.297 120.570 0.028 0.000 2.179 410 I HA -0.330 3.816 4.170 -0.040 0.000 0.242 410 I C 2.161 178.188 176.117 -0.150 0.000 1.088 410 I CA 1.716 63.003 61.300 -0.021 0.000 1.357 410 I CB -0.435 37.534 38.000 -0.052 0.000 1.051 410 I HN 0.332 nan 8.210 nan 0.000 0.409 411 W N 0.818 122.044 121.300 -0.122 0.000 2.358 411 W HA -0.185 4.447 4.660 -0.045 0.000 0.303 411 W C 2.937 179.233 176.519 -0.372 0.000 1.208 411 W CA 1.225 58.426 57.345 -0.240 0.000 1.274 411 W CB -0.490 28.824 29.460 -0.243 0.000 1.138 411 W HN -0.031 nan 8.180 nan 0.000 0.515 412 S N 0.130 115.748 115.700 -0.136 0.000 2.365 412 S HA -0.208 4.237 4.470 -0.040 0.000 0.225 412 S C 1.832 176.258 174.600 -0.290 0.000 1.039 412 S CA 1.267 59.219 58.200 -0.413 0.000 1.033 412 S CB -0.333 62.830 63.200 -0.061 0.000 0.887 412 S HN 0.178 nan 8.310 nan 0.000 0.447 413 R N 1.351 121.815 120.500 -0.059 0.000 2.090 413 R HA 0.197 4.513 4.340 -0.040 0.000 0.228 413 R C 2.519 178.890 176.300 0.117 0.000 1.110 413 R CA 1.157 57.320 56.100 0.105 0.000 0.973 413 R CB -1.283 29.135 30.300 0.195 0.000 0.869 413 R HN 0.450 nan 8.270 nan 0.000 0.440 414 A N 1.265 124.086 122.820 0.002 0.000 1.908 414 A HA -0.089 4.207 4.320 -0.040 0.000 0.218 414 A C 2.156 179.701 177.584 -0.065 0.000 1.181 414 A CA 1.158 53.123 52.037 -0.120 0.000 0.627 414 A CB -0.509 18.144 19.000 -0.578 0.000 0.818 414 A HN 0.213 nan 8.150 nan 0.000 0.445 415 L N -1.047 120.114 121.223 -0.103 0.000 2.599 415 L HA 0.184 4.500 4.340 -0.040 0.000 0.230 415 L C 1.547 178.457 176.870 0.066 0.000 1.141 415 L CA 0.419 55.229 54.840 -0.049 0.000 0.877 415 L CB -0.390 41.562 42.059 -0.178 0.000 1.009 415 L HN 0.585 nan 8.230 nan 0.000 0.447 416 G N -0.182 108.662 108.800 0.073 0.000 2.176 416 G HA2 -0.284 3.651 3.960 -0.040 0.000 0.252 416 G HA3 -0.284 3.651 3.960 -0.040 0.000 0.252 416 G C 0.097 175.189 174.900 0.321 0.000 1.024 416 G CA -0.490 44.722 45.100 0.187 0.000 0.755 416 G HN 0.089 nan 8.290 nan 0.000 0.507 417 F N 1.203 121.232 119.950 0.132 0.000 2.607 417 F HA 0.311 4.810 4.527 -0.047 0.000 0.374 417 F C -0.234 175.620 175.800 0.091 0.000 1.104 417 F CA -1.791 56.274 58.000 0.107 0.000 1.296 417 F CB -0.027 39.032 39.000 0.098 0.000 1.085 417 F HN 0.115 nan 8.300 nan 0.000 0.584 418 P HA 0.242 nan 4.420 nan 0.000 0.297 418 P C -0.669 176.706 177.300 0.125 0.000 1.307 418 P CA -0.747 62.457 63.100 0.173 0.000 0.773 418 P CB 0.990 32.766 31.700 0.126 0.000 1.265 419 L N 0.364 121.646 121.223 0.099 0.000 2.615 419 L HA -0.050 4.266 4.340 -0.040 0.000 0.284 419 L C 0.640 177.552 176.870 0.069 0.000 1.237 419 L CA 0.645 55.528 54.840 0.071 0.000 0.905 419 L CB -0.640 41.457 42.059 0.063 0.000 1.149 419 L HN 0.397 nan 8.230 nan 0.000 0.499 420 E N 5.801 126.043 120.200 0.070 0.000 2.105 420 E HA 0.229 4.555 4.350 -0.040 0.000 0.285 420 E C -0.681 175.965 176.600 0.077 0.000 1.055 420 E CA -0.555 55.904 56.400 0.099 0.000 0.843 420 E CB 0.363 30.162 29.700 0.166 0.000 1.067 420 E HN 0.410 nan 8.360 nan 0.000 0.398 421 R N 5.662 126.200 120.500 0.064 0.000 3.039 421 R HA 0.271 4.586 4.340 -0.040 0.000 0.264 421 R C -2.677 173.645 176.300 0.037 0.000 1.708 421 R CA -1.328 54.799 56.100 0.046 0.000 1.134 421 R CB 0.572 30.895 30.300 0.038 0.000 1.386 421 R HN 0.599 nan 8.270 nan 0.000 0.477 422 P HA 0.437 nan 4.420 nan 0.000 0.279 422 P C -0.891 176.416 177.300 0.012 0.000 1.276 422 P CA -0.733 62.382 63.100 0.024 0.000 0.801 422 P CB 1.125 32.842 31.700 0.028 0.000 1.127 423 K N 0.259 120.660 120.400 0.002 0.000 2.130 423 K HA 0.467 4.763 4.320 -0.040 0.000 0.268 423 K C -0.121 176.470 176.600 -0.016 0.000 0.983 423 K CA -0.378 55.906 56.287 -0.006 0.000 0.893 423 K CB 0.609 33.105 32.500 -0.007 0.000 1.066 423 K HN 0.604 nan 8.250 nan 0.000 0.450 424 S N 2.951 118.639 115.700 -0.020 0.000 2.718 424 S HA 0.793 5.238 4.470 -0.040 0.000 0.300 424 S C -0.537 174.039 174.600 -0.040 0.000 1.117 424 S CA -0.885 57.294 58.200 -0.036 0.000 1.002 424 S CB 1.216 64.396 63.200 -0.033 0.000 1.092 424 S HN 0.586 nan 8.310 nan 0.000 0.542 425 M N 1.813 121.376 119.600 -0.061 0.000 2.531 425 M HA 0.525 4.981 4.480 -0.040 0.000 0.286 425 M C -0.578 175.681 176.300 -0.067 0.000 1.232 425 M CA -0.147 55.117 55.300 -0.058 0.000 0.877 425 M CB 2.552 35.105 32.600 -0.077 0.000 1.726 425 M HN 1.021 nan 8.290 nan 0.000 0.463 426 S N 0.184 115.861 115.700 -0.039 0.000 2.672 426 S HA 0.442 4.888 4.470 -0.040 0.000 0.276 426 S C 0.591 175.184 174.600 -0.011 0.000 1.207 426 S CA -0.329 57.857 58.200 -0.024 0.000 1.002 426 S CB 1.170 64.369 63.200 -0.003 0.000 0.998 426 S HN 0.753 nan 8.310 nan 0.000 0.542 427 T N 1.487 116.061 114.554 0.034 0.000 2.788 427 T HA -0.046 4.279 4.350 -0.040 0.000 0.268 427 T C 2.106 176.853 174.700 0.078 0.000 1.044 427 T CA 1.621 63.788 62.100 0.110 0.000 1.139 427 T CB -0.853 68.122 68.868 0.179 0.000 0.867 427 T HN 0.794 nan 8.240 nan 0.000 0.454 428 A N 1.284 124.133 122.820 0.048 0.000 1.877 428 A HA 0.129 4.425 4.320 -0.040 0.000 0.216 428 A C 2.629 180.229 177.584 0.026 0.000 1.186 428 A CA 1.840 53.898 52.037 0.034 0.000 0.620 428 A CB -1.339 17.676 19.000 0.025 0.000 0.822 428 A HN 0.504 nan 8.150 nan 0.000 0.443 429 G N -0.407 108.403 108.800 0.017 0.000 2.422 429 G HA2 -0.130 3.806 3.960 -0.040 0.000 0.218 429 G HA3 -0.130 3.806 3.960 -0.040 0.000 0.218 429 G C 1.474 176.382 174.900 0.012 0.000 1.146 429 G CA 1.205 46.311 45.100 0.010 0.000 0.769 429 G HN 0.472 nan 8.290 nan 0.000 0.547 430 L N 0.511 121.744 121.223 0.016 0.000 2.093 430 L HA 0.113 4.428 4.340 -0.040 0.000 0.208 430 L C 2.567 179.462 176.870 0.042 0.000 1.085 430 L CA 1.753 56.607 54.840 0.024 0.000 0.755 430 L CB -0.467 41.603 42.059 0.017 0.000 0.904 430 L HN 0.330 nan 8.230 nan 0.000 0.435 431 E N -0.348 119.882 120.200 0.051 0.000 2.051 431 E HA -0.302 4.024 4.350 -0.040 0.000 0.192 431 E C 2.066 178.683 176.600 0.029 0.000 0.991 431 E CA 1.478 57.905 56.400 0.046 0.000 0.799 431 E CB -0.123 29.604 29.700 0.044 0.000 0.748 431 E HN 0.505 nan 8.360 nan 0.000 0.449 432 K N 1.190 121.604 120.400 0.023 0.000 2.057 432 K HA -0.193 4.102 4.320 -0.040 0.000 0.207 432 K C 2.106 178.714 176.600 0.014 0.000 1.049 432 K CA 1.042 57.338 56.287 0.016 0.000 0.931 432 K CB -0.293 32.215 32.500 0.013 0.000 0.714 432 K HN 0.026 nan 8.250 nan 0.000 0.440 433 L N 0.882 122.114 121.223 0.015 0.000 2.081 433 L HA -0.156 4.160 4.340 -0.040 0.000 0.212 433 L C 1.695 178.573 176.870 0.014 0.000 1.080 433 L CA 1.986 56.833 54.840 0.012 0.000 0.754 433 L CB -0.325 41.740 42.059 0.010 0.000 0.893 433 L HN 0.338 nan 8.230 nan 0.000 0.433 434 S N -2.083 113.628 115.700 0.019 0.000 2.502 434 S HA 0.528 4.974 4.470 -0.040 0.000 0.228 434 S C 1.272 175.882 174.600 0.016 0.000 1.061 434 S CA 0.387 58.598 58.200 0.018 0.000 0.935 434 S CB 0.812 64.027 63.200 0.025 0.000 0.809 434 S HN 0.648 nan 8.310 nan 0.000 0.510 435 A N -0.264 122.566 122.820 0.017 0.000 3.483 435 A HA 0.445 4.741 4.320 -0.040 0.000 0.206 435 A C 0.821 178.414 177.584 0.015 0.000 1.437 435 A CA 0.448 52.493 52.037 0.013 0.000 1.324 435 A CB -1.055 17.951 19.000 0.011 0.000 0.762 435 A HN 1.733 nan 8.150 nan 0.000 0.416 436 G N -1.905 106.906 108.800 0.019 0.000 2.371 436 G HA2 0.638 4.574 3.960 -0.040 0.000 0.663 436 G HA3 0.638 4.574 3.960 -0.040 0.000 0.663 436 G C 0.311 175.219 174.900 0.014 0.000 1.311 436 G CA 0.833 45.945 45.100 0.019 0.000 0.985 436 G HN 2.554 nan 8.290 nan 0.000 0.566 437 G N 0.000 108.805 108.800 0.009 0.000 5.446 437 G HA2 0.000 3.936 3.960 -0.040 0.000 0.244 437 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 437 G CA 0.000 45.100 45.100 0.000 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925