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 2r8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKFTWKELI QLGSPSKAYE SSLACIAHID MNAFFAQVEQ MRCGLSKEDP DATA SEQUENCE VVCVQWNSII AVSYAARKYG ISRMDTIQEA LKKCSNLIPI HTAVFKKGED DATA SEQUENCE FWQYHDGCGS WVQDPAKQIS VEDHKVSLEP YRRESRKALK IFKSACDLVE DATA SEQUENCE RASIDEVFLD LGRICFNMLM FDNEYELTGD LKLKDALSNI REAFIGGNYD DATA SEQUENCE INSHLPLIPE KIKSLKFEGD VFNPEGRDLI TDWDDVILAL GSQVCKGIRD DATA SEQUENCE SIKDILGYTT SCGLSSTKNV CKLASNYKKP DAQTIVKNDC LLDFLDCGKF DATA SEQUENCE EITSFWTLGG VLGKELIDVL DLPHENSIKH IRETWPDNAG QLKEFLDAKV DATA SEQUENCE KQSDYDRSTS NIDPLKTADL AEKLFKLSRG RYGLPLSSRP VVKSMMSNKN DATA SEQUENCE LRGKSCNSIV DCISWLEVFC AELTSRIQDL EQEYNKIVIP RTVSISLKTK DATA SEQUENCE SYEVYRKSGP VAYKGINFQS HELLKVGIKF VTDLDIKGKN KSYYPLTKLS DATA SEQUENCE MTITNFDII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 S N 1.270 117.039 115.700 0.115 0.000 2.601 2 S HA 0.395 4.864 4.470 -0.000 0.000 0.271 2 S C 0.738 175.377 174.600 0.065 0.000 1.305 2 S CA -0.174 58.132 58.200 0.176 0.000 1.022 2 S CB 0.892 64.330 63.200 0.397 0.000 0.940 2 S HN 0.786 nan 8.310 nan 0.000 0.525 3 K N 1.686 122.147 120.400 0.101 0.000 2.486 3 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 3 K C -0.720 175.729 176.600 -0.252 0.000 1.033 3 K CA 0.613 56.808 56.287 -0.153 0.000 1.004 3 K CB 0.011 32.378 32.500 -0.222 0.000 0.798 3 K HN 0.551 nan 8.250 nan 0.000 0.495 4 F N -0.061 119.976 119.950 0.144 0.000 2.575 4 F HA 0.260 4.787 4.527 -0.001 0.000 0.330 4 F C 0.676 176.548 175.800 0.120 0.000 1.056 4 F CA -1.026 57.050 58.000 0.127 0.000 0.964 4 F CB 1.470 40.498 39.000 0.047 0.000 1.258 4 F HN -0.171 nan 8.300 nan 0.000 0.484 5 T N -3.528 111.159 114.554 0.223 0.000 2.936 5 T HA 0.217 4.566 4.350 -0.000 0.000 0.282 5 T C 0.391 175.092 174.700 0.003 0.000 1.003 5 T CA -0.553 61.598 62.100 0.085 0.000 1.005 5 T CB 0.916 69.812 68.868 0.048 0.000 1.097 5 T HN 0.593 nan 8.240 nan 0.000 0.532 6 W N 0.407 121.686 121.300 -0.034 0.000 2.402 6 W HA 0.122 4.782 4.660 -0.000 0.000 0.286 6 W C 2.717 179.210 176.519 -0.044 0.000 1.221 6 W CA 0.761 58.042 57.345 -0.106 0.000 1.257 6 W CB -0.108 29.247 29.460 -0.175 0.000 1.120 6 W HN 0.781 nan 8.180 nan 0.000 0.551 7 K N 0.990 121.520 120.400 0.216 0.000 2.009 7 K HA -0.251 4.068 4.320 -0.000 0.000 0.210 7 K C 1.681 178.314 176.600 0.056 0.000 1.049 7 K CA 2.100 58.465 56.287 0.131 0.000 0.929 7 K CB -0.250 32.307 32.500 0.094 0.000 0.714 7 K HN 0.149 nan 8.250 nan 0.000 0.440 8 E N 0.480 120.710 120.200 0.049 0.000 2.058 8 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 8 E C 2.040 178.611 176.600 -0.049 0.000 0.997 8 E CA 1.295 57.712 56.400 0.027 0.000 0.801 8 E CB -0.153 29.626 29.700 0.132 0.000 0.746 8 E HN 0.201 nan 8.360 nan 0.000 0.450 9 L N 1.190 122.354 121.223 -0.098 0.000 1.973 9 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 9 L C 2.117 178.893 176.870 -0.156 0.000 1.073 9 L CA 1.527 56.270 54.840 -0.161 0.000 0.746 9 L CB -0.489 41.369 42.059 -0.335 0.000 0.891 9 L HN 0.112 nan 8.230 nan 0.000 0.433 10 I N -0.099 120.417 120.570 -0.089 0.000 2.236 10 I HA -0.385 3.784 4.170 -0.000 0.000 0.249 10 I C 2.569 178.484 176.117 -0.337 0.000 1.102 10 I CA 1.750 62.929 61.300 -0.201 0.000 1.365 10 I CB -1.408 36.654 38.000 0.103 0.000 1.051 10 I HN 0.613 nan 8.210 nan 0.000 0.420 11 Q N 0.850 120.546 119.800 -0.173 0.000 2.248 11 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 11 Q C 2.274 178.158 176.000 -0.194 0.000 0.984 11 Q CA 1.130 56.846 55.803 -0.146 0.000 0.875 11 Q CB -0.089 28.599 28.738 -0.084 0.000 0.910 11 Q HN 0.541 nan 8.270 nan 0.000 0.433 12 L N -0.599 120.469 121.223 -0.259 0.000 2.447 12 L HA -0.116 4.224 4.340 -0.000 0.000 0.225 12 L C 2.075 178.796 176.870 -0.249 0.000 1.148 12 L CA 0.780 55.497 54.840 -0.206 0.000 0.808 12 L CB -0.450 41.529 42.059 -0.134 0.000 0.928 12 L HN 0.363 nan 8.230 nan 0.000 0.448 13 G N -1.517 107.034 108.800 -0.415 0.000 2.603 13 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 13 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 13 G C 0.767 175.589 174.900 -0.129 0.000 1.140 13 G CA 0.032 44.951 45.100 -0.302 0.000 0.800 13 G HN 0.240 nan 8.290 nan 0.000 0.533 14 S N 0.857 116.493 115.700 -0.107 0.000 2.452 14 S HA 0.429 4.898 4.470 -0.000 0.000 0.284 14 S C -1.369 173.225 174.600 -0.010 0.000 1.171 14 S CA -1.358 56.817 58.200 -0.043 0.000 1.064 14 S CB 1.692 64.874 63.200 -0.031 0.000 0.967 14 S HN -0.075 nan 8.310 nan 0.000 0.484 15 P HA -0.076 nan 4.420 nan 0.000 0.225 15 P C 1.328 178.651 177.300 0.039 0.000 1.148 15 P CA 0.768 63.878 63.100 0.016 0.000 0.779 15 P CB 0.087 31.793 31.700 0.010 0.000 0.780 16 S N -0.810 114.919 115.700 0.048 0.000 2.348 16 S HA 0.018 4.487 4.470 -0.000 0.000 0.219 16 S C 1.324 176.035 174.600 0.185 0.000 1.033 16 S CA 0.872 59.121 58.200 0.081 0.000 0.974 16 S CB -0.533 62.699 63.200 0.054 0.000 0.868 16 S HN -0.069 nan 8.310 nan 0.000 0.459 17 K N 1.118 121.589 120.400 0.118 0.000 2.861 17 K HA 0.596 4.916 4.320 -0.000 0.000 0.210 17 K C 0.477 177.067 176.600 -0.017 0.000 1.112 17 K CA 0.361 56.685 56.287 0.062 0.000 1.076 17 K CB 0.572 33.049 32.500 -0.037 0.000 0.853 17 K HN 0.408 nan 8.250 nan 0.000 0.463 18 A N 0.102 122.979 122.820 0.096 0.000 2.251 18 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 18 A C 1.114 178.736 177.584 0.063 0.000 1.187 18 A CA 0.222 52.276 52.037 0.029 0.000 0.823 18 A CB -0.511 18.500 19.000 0.018 0.000 0.846 18 A HN 0.492 nan 8.150 nan 0.000 0.486 19 Y N -0.444 119.821 120.300 -0.058 0.000 2.481 19 Y HA 0.284 4.834 4.550 -0.001 0.000 0.258 19 Y C 1.397 177.260 175.900 -0.061 0.000 1.103 19 Y CA 0.458 58.516 58.100 -0.069 0.000 1.287 19 Y CB -0.475 37.928 38.460 -0.095 0.000 1.108 19 Y HN 0.401 nan 8.280 nan 0.000 0.529 20 E N -0.118 119.710 120.200 -0.621 0.000 2.474 20 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 20 E C 1.936 178.425 176.600 -0.185 0.000 1.041 20 E CA 0.620 56.750 56.400 -0.449 0.000 0.874 20 E CB -0.036 29.332 29.700 -0.552 0.000 0.914 20 E HN 0.214 nan 8.360 nan 0.000 0.498 21 S N 0.336 115.958 115.700 -0.130 0.000 2.392 21 S HA -0.286 4.183 4.470 -0.000 0.000 0.232 21 S C 1.169 175.801 174.600 0.054 0.000 1.041 21 S CA 1.701 59.880 58.200 -0.036 0.000 1.026 21 S CB -0.406 62.769 63.200 -0.041 0.000 0.845 21 S HN 0.487 nan 8.310 nan 0.000 0.465 22 S N -1.338 114.394 115.700 0.053 0.000 2.105 22 S HA -0.157 4.312 4.470 -0.000 0.000 0.242 22 S C 0.638 175.330 174.600 0.154 0.000 1.128 22 S CA 1.119 59.404 58.200 0.142 0.000 1.482 22 S CB -1.610 61.731 63.200 0.235 0.000 1.865 22 S HN 0.546 nan 8.310 nan 0.000 0.577 23 L N 1.140 122.387 121.223 0.041 0.000 2.640 23 L HA 0.421 4.761 4.340 -0.000 0.000 0.230 23 L C 1.200 178.021 176.870 -0.081 0.000 1.123 23 L CA 0.452 55.206 54.840 -0.144 0.000 0.900 23 L CB -0.107 41.803 42.059 -0.248 0.000 1.146 23 L HN 0.511 nan 8.230 nan 0.000 0.484 24 A N -0.431 122.372 122.820 -0.028 0.000 2.492 24 A HA 0.019 4.338 4.320 -0.000 0.000 0.236 24 A C -0.091 177.487 177.584 -0.010 0.000 1.078 24 A CA 0.101 52.130 52.037 -0.013 0.000 0.773 24 A CB 0.158 19.165 19.000 0.012 0.000 1.023 24 A HN 0.377 nan 8.150 nan 0.000 0.504 25 C N 4.571 123.870 119.300 -0.002 0.000 2.534 25 C HA 0.585 5.045 4.460 -0.000 0.000 0.309 25 C C -0.670 174.328 174.990 0.013 0.000 1.072 25 C CA -0.882 58.137 59.018 0.002 0.000 1.441 25 C CB -1.598 26.139 27.740 -0.006 0.000 1.906 25 C HN 0.616 nan 8.230 nan 0.000 0.429 26 I N 4.222 124.804 120.570 0.020 0.000 2.577 26 I HA 0.756 4.926 4.170 -0.000 0.000 0.305 26 I C 0.615 176.766 176.117 0.057 0.000 0.986 26 I CA -0.251 61.074 61.300 0.040 0.000 1.189 26 I CB 1.414 39.436 38.000 0.037 0.000 1.355 26 I HN 0.760 nan 8.210 nan 0.000 0.476 27 A N 4.362 127.232 122.820 0.083 0.000 2.475 27 A HA 0.608 4.928 4.320 -0.000 0.000 0.301 27 A C -1.255 176.365 177.584 0.060 0.000 1.059 27 A CA -0.492 51.576 52.037 0.052 0.000 0.710 27 A CB 1.758 20.758 19.000 0.001 0.000 1.288 27 A HN 0.855 nan 8.150 nan 0.000 0.408 28 H N 2.244 121.232 119.070 -0.136 0.000 2.689 28 H HA 0.656 5.211 4.556 -0.001 0.000 0.346 28 H C -1.769 173.374 175.328 -0.308 0.000 1.037 28 H CA -0.417 55.406 56.048 -0.375 0.000 1.234 28 H CB 1.106 30.598 29.762 -0.451 0.000 1.572 28 H HN 0.578 nan 8.280 nan 0.000 0.524 29 I N 4.498 124.569 120.570 -0.831 0.000 2.465 29 I HA 0.172 4.341 4.170 -0.000 0.000 0.291 29 I C -0.468 175.297 176.117 -0.586 0.000 1.014 29 I CA -0.646 60.350 61.300 -0.506 0.000 1.093 29 I CB 2.133 39.956 38.000 -0.295 0.000 1.267 29 I HN 0.494 nan 8.210 nan 0.000 0.431 30 D N 7.410 127.627 120.400 -0.306 0.000 2.649 30 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 30 D C -0.822 175.412 176.300 -0.109 0.000 1.112 30 D CA -0.540 53.328 54.000 -0.220 0.000 0.850 30 D CB 1.920 42.661 40.800 -0.098 0.000 1.399 30 D HN 0.244 nan 8.370 nan 0.000 0.503 31 M N 2.591 122.107 119.600 -0.139 0.000 2.200 31 M HA 0.162 4.642 4.480 -0.000 0.000 0.355 31 M C 0.058 176.374 176.300 0.027 0.000 1.283 31 M CA -0.323 54.931 55.300 -0.077 0.000 1.124 31 M CB 0.336 32.778 32.600 -0.263 0.000 1.625 31 M HN 0.203 nan 8.290 nan 0.000 0.463 32 N N 2.372 121.115 118.700 0.073 0.000 2.470 32 N HA 0.266 5.005 4.740 -0.000 0.000 0.268 32 N C 0.334 175.995 175.510 0.252 0.000 1.136 32 N CA 0.042 53.186 53.050 0.156 0.000 0.961 32 N CB 0.812 39.290 38.487 -0.016 0.000 1.067 32 N HN 0.801 nan 8.380 nan 0.000 0.468 33 A N 1.829 124.831 122.820 0.303 0.000 2.364 33 A HA -0.263 4.057 4.320 -0.000 0.000 0.288 33 A C 1.063 178.761 177.584 0.190 0.000 1.433 33 A CA 0.191 52.342 52.037 0.188 0.000 0.757 33 A CB -1.950 17.161 19.000 0.185 0.000 1.098 33 A HN 0.643 nan 8.150 nan 0.000 0.380 34 F N 0.880 120.836 119.950 0.009 0.000 2.025 34 F HA -0.175 4.351 4.527 -0.000 0.000 0.297 34 F C 1.819 177.679 175.800 0.100 0.000 1.171 34 F CA 2.699 60.703 58.000 0.007 0.000 1.204 34 F CB -0.879 38.172 39.000 0.085 0.000 0.948 34 F HN 0.473 nan 8.300 nan 0.000 0.512 35 F N 0.605 120.357 119.950 -0.330 0.000 2.141 35 F HA -0.272 4.254 4.527 -0.001 0.000 0.300 35 F C 2.558 178.230 175.800 -0.213 0.000 1.079 35 F CA 1.282 58.984 58.000 -0.495 0.000 1.264 35 F CB -1.857 36.709 39.000 -0.724 0.000 1.011 35 F HN 0.136 nan 8.300 nan 0.000 0.487 36 A N -0.589 122.262 122.820 0.051 0.000 1.873 36 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 36 A C 2.209 179.805 177.584 0.020 0.000 1.186 36 A CA 1.432 53.485 52.037 0.027 0.000 0.616 36 A CB -0.764 18.247 19.000 0.018 0.000 0.823 36 A HN 0.419 nan 8.150 nan 0.000 0.442 37 Q N -0.213 119.592 119.800 0.010 0.000 2.124 37 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 37 Q C 2.270 178.261 176.000 -0.016 0.000 0.977 37 Q CA 2.109 57.918 55.803 0.011 0.000 0.850 37 Q CB -0.542 28.191 28.738 -0.008 0.000 0.901 37 Q HN 0.762 nan 8.270 nan 0.000 0.429 38 V N -1.055 118.741 119.914 -0.197 0.000 2.427 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 38 V C 1.770 177.859 176.094 -0.008 0.000 1.051 38 V CA 1.547 63.779 62.300 -0.115 0.000 1.048 38 V CB -0.418 31.209 31.823 -0.327 0.000 0.666 38 V HN 0.120 nan 8.190 nan 0.000 0.456 39 E N 0.415 120.622 120.200 0.011 0.000 2.208 39 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 39 E C 2.221 178.825 176.600 0.006 0.000 0.988 39 E CA 1.502 57.912 56.400 0.017 0.000 0.828 39 E CB -0.345 29.401 29.700 0.076 0.000 0.763 39 E HN 0.852 nan 8.360 nan 0.000 0.478 40 Q N -0.132 119.686 119.800 0.029 0.000 2.046 40 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 40 Q C 1.961 177.984 176.000 0.038 0.000 0.975 40 Q CA 1.001 56.825 55.803 0.034 0.000 0.836 40 Q CB 0.075 28.846 28.738 0.055 0.000 0.896 40 Q HN 0.151 nan 8.270 nan 0.000 0.428 41 M N 0.255 119.902 119.600 0.079 0.000 2.132 41 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 41 M C 2.271 178.575 176.300 0.005 0.000 1.065 41 M CA 1.411 56.752 55.300 0.067 0.000 1.122 41 M CB -0.979 31.710 32.600 0.148 0.000 1.365 41 M HN 0.245 nan 8.290 nan 0.000 0.411 42 R N -0.307 120.182 120.500 -0.019 0.000 2.117 42 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 42 R C 1.253 177.496 176.300 -0.096 0.000 1.143 42 R CA 1.661 57.707 56.100 -0.089 0.000 0.968 42 R CB -0.107 30.083 30.300 -0.183 0.000 0.863 42 R HN 0.398 nan 8.270 nan 0.000 0.444 43 C N 0.431 119.689 119.300 -0.071 0.000 2.525 43 C HA 0.377 4.836 4.460 -0.000 0.000 0.313 43 C C 1.157 176.129 174.990 -0.031 0.000 1.311 43 C CA -0.082 58.903 59.018 -0.056 0.000 1.725 43 C CB -0.589 27.125 27.740 -0.044 0.000 1.926 43 C HN 0.791 nan 8.230 nan 0.000 0.595 44 G N 1.380 110.164 108.800 -0.026 0.000 2.180 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 44 G C 0.137 175.034 174.900 -0.006 0.000 0.989 44 G CA 0.363 45.454 45.100 -0.016 0.000 0.692 44 G HN 0.596 nan 8.290 nan 0.000 0.526 45 L N 0.483 121.705 121.223 -0.001 0.000 2.475 45 L HA 0.581 4.921 4.340 -0.000 0.000 0.253 45 L C 1.342 178.221 176.870 0.015 0.000 1.198 45 L CA 0.016 54.859 54.840 0.005 0.000 0.814 45 L CB 0.961 43.022 42.059 0.004 0.000 1.134 45 L HN 0.407 nan 8.230 nan 0.000 0.478 46 S N -0.906 114.804 115.700 0.017 0.000 2.718 46 S HA 0.262 4.732 4.470 -0.000 0.000 0.300 46 S C 0.452 175.073 174.600 0.035 0.000 1.117 46 S CA -0.842 57.373 58.200 0.025 0.000 1.002 46 S CB 1.532 64.745 63.200 0.020 0.000 1.092 46 S HN 0.620 nan 8.310 nan 0.000 0.542 47 K N -0.002 120.424 120.400 0.044 0.000 2.515 47 K HA -0.038 4.282 4.320 -0.000 0.000 0.196 47 K C 1.042 177.674 176.600 0.055 0.000 1.038 47 K CA 0.950 57.271 56.287 0.057 0.000 0.967 47 K CB -0.048 32.486 32.500 0.056 0.000 0.780 47 K HN 0.601 nan 8.250 nan 0.000 0.483 48 E N 0.757 120.982 120.200 0.042 0.000 2.250 48 E HA -0.039 4.310 4.350 -0.000 0.000 0.192 48 E C -0.275 176.340 176.600 0.024 0.000 0.986 48 E CA 0.417 56.842 56.400 0.043 0.000 0.849 48 E CB 0.139 29.861 29.700 0.038 0.000 0.797 48 E HN 0.349 nan 8.360 nan 0.000 0.482 49 D N 3.507 123.911 120.400 0.006 0.000 2.348 49 D HA 0.071 4.711 4.640 -0.000 0.000 0.253 49 D C -2.098 174.168 176.300 -0.055 0.000 1.161 49 D CA -1.404 52.580 54.000 -0.027 0.000 0.876 49 D CB 1.044 41.831 40.800 -0.021 0.000 1.160 49 D HN -0.017 nan 8.370 nan 0.000 0.459 50 P HA -0.000 nan 4.420 nan 0.000 0.263 50 P C -0.250 176.960 177.300 -0.150 0.000 1.601 50 P CA -0.109 62.882 63.100 -0.182 0.000 1.161 50 P CB 0.446 31.913 31.700 -0.389 0.000 1.730 51 V N 5.413 125.269 119.914 -0.097 0.000 2.547 51 V HA 0.578 4.697 4.120 -0.000 0.000 0.299 51 V C -0.393 175.641 176.094 -0.099 0.000 1.040 51 V CA -0.790 61.454 62.300 -0.094 0.000 0.913 51 V CB 2.201 33.995 31.823 -0.049 0.000 0.992 51 V HN 0.304 nan 8.190 nan 0.000 0.449 52 V N 3.924 123.759 119.914 -0.131 0.000 2.709 52 V HA 0.584 4.703 4.120 -0.000 0.000 0.308 52 V C -0.268 175.750 176.094 -0.127 0.000 1.062 52 V CA -0.807 61.413 62.300 -0.132 0.000 0.901 52 V CB 0.940 32.663 31.823 -0.167 0.000 1.003 52 V HN 1.098 nan 8.190 nan 0.000 0.425 53 C N 6.817 126.065 119.300 -0.087 0.000 2.349 53 C HA 0.749 5.208 4.460 -0.000 0.000 0.348 53 C C 0.497 175.421 174.990 -0.110 0.000 1.223 53 C CA 0.238 59.223 59.018 -0.054 0.000 1.746 53 C CB -0.940 26.805 27.740 0.008 0.000 2.360 53 C HN 1.233 nan 8.230 nan 0.000 0.533 54 V N 4.700 124.529 119.914 -0.143 0.000 2.966 54 V HA 0.661 4.780 4.120 -0.000 0.000 0.317 54 V C -0.643 175.242 176.094 -0.349 0.000 1.070 54 V CA -0.525 61.662 62.300 -0.189 0.000 1.008 54 V CB 1.659 33.382 31.823 -0.166 0.000 1.070 54 V HN 0.886 nan 8.190 nan 0.000 0.457 55 Q N 1.011 120.595 119.800 -0.360 0.000 2.295 55 Q HA 0.339 4.678 4.340 -0.000 0.000 0.259 55 Q C -0.665 175.174 176.000 -0.270 0.000 0.966 55 Q CA -0.339 55.082 55.803 -0.637 0.000 0.763 55 Q CB 1.287 29.747 28.738 -0.463 0.000 1.283 55 Q HN 1.021 nan 8.270 nan 0.000 0.445 56 W N 2.497 123.772 121.300 -0.042 0.000 2.081 56 W HA -0.481 4.179 4.660 -0.000 0.000 0.296 56 W C 0.889 177.510 176.519 0.170 0.000 1.868 56 W CA 1.367 58.819 57.345 0.178 0.000 2.096 56 W CB -1.211 28.326 29.460 0.128 0.000 0.942 56 W HN 0.699 nan 8.180 nan 0.000 0.449 57 N N -0.382 118.563 118.700 0.408 0.000 2.193 57 N HA 0.114 4.854 4.740 -0.000 0.000 0.210 57 N C -0.200 175.408 175.510 0.163 0.000 1.215 57 N CA 0.453 53.660 53.050 0.261 0.000 0.901 57 N CB 0.741 39.352 38.487 0.206 0.000 1.060 57 N HN 0.174 nan 8.380 nan 0.000 0.508 58 S N 0.224 116.003 115.700 0.132 0.000 2.690 58 S HA 0.548 5.018 4.470 -0.000 0.000 0.291 58 S C -0.283 174.307 174.600 -0.018 0.000 1.138 58 S CA -0.758 57.473 58.200 0.051 0.000 1.013 58 S CB 1.600 64.832 63.200 0.054 0.000 1.053 58 S HN 0.010 nan 8.310 nan 0.000 0.539 59 I N 1.571 122.113 120.570 -0.047 0.000 2.336 59 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 59 I C 0.729 176.784 176.117 -0.102 0.000 0.991 59 I CA -0.676 60.570 61.300 -0.091 0.000 1.227 59 I CB 1.438 39.380 38.000 -0.097 0.000 1.366 59 I HN 0.801 nan 8.210 nan 0.000 0.466 60 I N 2.678 123.169 120.570 -0.131 0.000 4.139 60 I HA 0.609 4.778 4.170 -0.000 0.000 0.335 60 I C 0.458 176.451 176.117 -0.207 0.000 1.327 60 I CA -0.051 61.149 61.300 -0.168 0.000 1.112 60 I CB 0.591 38.476 38.000 -0.192 0.000 1.058 60 I HN 0.470 nan 8.210 nan 0.000 0.396 61 A N 0.836 123.560 122.820 -0.161 0.000 2.566 61 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 61 A C -1.311 176.202 177.584 -0.118 0.000 1.059 61 A CA -0.411 51.539 52.037 -0.146 0.000 0.691 61 A CB 1.945 20.875 19.000 -0.116 0.000 1.282 61 A HN -0.024 nan 8.150 nan 0.000 0.401 62 V N 2.559 122.396 119.914 -0.127 0.000 2.447 62 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 62 V C 0.585 176.595 176.094 -0.141 0.000 1.021 62 V CA -0.233 61.985 62.300 -0.137 0.000 0.850 62 V CB 1.567 33.291 31.823 -0.164 0.000 1.005 62 V HN 1.262 nan 8.190 nan 0.000 0.426 63 S N 3.751 119.412 115.700 -0.064 0.000 2.563 63 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 63 S C 0.752 175.350 174.600 -0.004 0.000 1.331 63 S CA 0.082 58.298 58.200 0.027 0.000 1.047 63 S CB 0.266 63.489 63.200 0.037 0.000 0.859 63 S HN 0.544 nan 8.310 nan 0.000 0.514 64 Y N 1.547 121.856 120.300 0.015 0.000 2.403 64 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 64 Y C 2.595 178.524 175.900 0.048 0.000 1.143 64 Y CA 1.057 59.174 58.100 0.028 0.000 1.257 64 Y CB -0.920 37.558 38.460 0.030 0.000 0.984 64 Y HN 0.888 nan 8.280 nan 0.000 0.550 65 A N -0.540 122.382 122.820 0.171 0.000 2.066 65 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 65 A C 2.266 179.920 177.584 0.117 0.000 1.157 65 A CA 1.323 53.445 52.037 0.142 0.000 0.670 65 A CB -0.720 18.334 19.000 0.090 0.000 0.804 65 A HN 0.340 nan 8.150 nan 0.000 0.453 66 A N -0.550 122.285 122.820 0.025 0.000 2.147 66 A HA 0.129 4.449 4.320 -0.000 0.000 0.211 66 A C 2.065 179.679 177.584 0.050 0.000 1.160 66 A CA 0.433 52.441 52.037 -0.048 0.000 0.781 66 A CB -0.172 18.757 19.000 -0.118 0.000 0.842 66 A HN 0.478 nan 8.150 nan 0.000 0.475 67 R N 0.338 120.852 120.500 0.023 0.000 2.119 67 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 67 R C 1.482 177.827 176.300 0.074 0.000 1.088 67 R CA 1.035 57.128 56.100 -0.013 0.000 0.984 67 R CB -0.200 30.015 30.300 -0.141 0.000 0.884 67 R HN 0.379 nan 8.270 nan 0.000 0.447 68 K N 0.107 120.600 120.400 0.155 0.000 2.442 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.198 68 K C 0.485 177.109 176.600 0.040 0.000 1.044 68 K CA 1.036 57.388 56.287 0.108 0.000 0.948 68 K CB 0.070 32.644 32.500 0.124 0.000 0.762 68 K HN 0.239 nan 8.250 nan 0.000 0.472 69 Y N -0.111 120.176 120.300 -0.022 0.000 2.571 69 Y HA 0.178 4.728 4.550 -0.001 0.000 0.275 69 Y C 1.354 177.236 175.900 -0.029 0.000 1.179 69 Y CA -0.093 57.994 58.100 -0.022 0.000 1.242 69 Y CB 0.457 38.903 38.460 -0.024 0.000 1.126 69 Y HN 0.194 nan 8.280 nan 0.000 0.524 70 G N 0.578 109.422 108.800 0.074 0.000 2.162 70 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 70 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 70 G C 0.238 175.148 174.900 0.017 0.000 0.976 70 G CA 0.124 45.240 45.100 0.026 0.000 0.655 70 G HN 0.349 nan 8.290 nan 0.000 0.533 71 I N 1.763 122.348 120.570 0.024 0.000 2.529 71 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 71 I C 0.949 177.036 176.117 -0.050 0.000 1.082 71 I CA 0.468 61.758 61.300 -0.017 0.000 1.406 71 I CB 1.308 39.288 38.000 -0.033 0.000 1.405 71 I HN 0.388 nan 8.210 nan 0.000 0.548 72 S N 5.144 120.811 115.700 -0.056 0.000 2.627 72 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 72 S C 0.366 174.923 174.600 -0.071 0.000 1.127 72 S CA -1.015 57.143 58.200 -0.069 0.000 0.863 72 S CB 1.914 65.082 63.200 -0.054 0.000 1.121 72 S HN 0.696 nan 8.310 nan 0.000 0.479 73 R N -0.277 120.175 120.500 -0.080 0.000 2.328 73 R HA 0.083 4.423 4.340 -0.000 0.000 0.207 73 R C 0.803 177.070 176.300 -0.054 0.000 1.056 73 R CA 0.812 56.866 56.100 -0.078 0.000 1.016 73 R CB -0.279 29.968 30.300 -0.088 0.000 0.872 73 R HN 0.638 nan 8.270 nan 0.000 0.471 74 M N 0.681 120.255 119.600 -0.044 0.000 2.556 74 M HA 0.070 4.550 4.480 -0.000 0.000 0.245 74 M C -0.558 175.729 176.300 -0.020 0.000 1.128 74 M CA 0.497 55.780 55.300 -0.028 0.000 1.069 74 M CB -0.051 32.535 32.600 -0.025 0.000 1.469 74 M HN -0.081 nan 8.290 nan 0.000 0.494 75 D N 1.568 121.952 120.400 -0.027 0.000 2.210 75 D HA 0.245 4.884 4.640 -0.000 0.000 0.249 75 D C 0.545 176.835 176.300 -0.016 0.000 1.062 75 D CA 0.078 54.066 54.000 -0.020 0.000 0.891 75 D CB 1.279 42.063 40.800 -0.026 0.000 1.186 75 D HN 0.161 nan 8.370 nan 0.000 0.432 76 T N -1.419 113.135 114.554 0.001 0.000 2.882 76 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 76 T C 1.934 176.638 174.700 0.008 0.000 1.014 76 T CA -0.723 61.388 62.100 0.018 0.000 1.049 76 T CB 0.687 69.579 68.868 0.039 0.000 1.001 76 T HN 0.294 nan 8.240 nan 0.000 0.525 77 I N 0.809 121.391 120.570 0.020 0.000 2.185 77 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 77 I C 2.802 178.927 176.117 0.014 0.000 1.088 77 I CA 1.423 62.718 61.300 -0.009 0.000 1.347 77 I CB -0.538 37.506 38.000 0.073 0.000 1.041 77 I HN 0.623 nan 8.210 nan 0.000 0.415 78 Q N 0.920 120.757 119.800 0.061 0.000 2.030 78 Q HA -0.222 4.117 4.340 -0.000 0.000 0.204 78 Q C 2.071 178.090 176.000 0.032 0.000 0.986 78 Q CA 1.776 57.617 55.803 0.062 0.000 0.843 78 Q CB -0.574 28.206 28.738 0.071 0.000 0.904 78 Q HN 0.615 nan 8.270 nan 0.000 0.420 79 E N 0.885 121.099 120.200 0.022 0.000 2.038 79 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 79 E C 2.008 178.608 176.600 0.001 0.000 1.000 79 E CA 1.038 57.446 56.400 0.013 0.000 0.803 79 E CB -0.243 29.462 29.700 0.009 0.000 0.750 79 E HN 0.359 nan 8.360 nan 0.000 0.448 80 A N 1.500 124.310 122.820 -0.017 0.000 1.958 80 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 80 A C 2.238 179.800 177.584 -0.036 0.000 1.178 80 A CA 1.359 53.374 52.037 -0.036 0.000 0.642 80 A CB -0.832 18.124 19.000 -0.073 0.000 0.816 80 A HN 0.164 nan 8.150 nan 0.000 0.453 81 L N -0.970 120.233 121.223 -0.034 0.000 2.131 81 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 81 L C 2.618 179.490 176.870 0.003 0.000 1.092 81 L CA 1.914 56.739 54.840 -0.025 0.000 0.759 81 L CB -0.385 41.675 42.059 0.001 0.000 0.903 81 L HN 0.490 nan 8.230 nan 0.000 0.435 82 K N 0.636 121.045 120.400 0.015 0.000 2.155 82 K HA -0.146 4.173 4.320 -0.000 0.000 0.203 82 K C 1.970 178.591 176.600 0.035 0.000 1.052 82 K CA 1.099 57.401 56.287 0.025 0.000 0.948 82 K CB 0.166 32.680 32.500 0.024 0.000 0.728 82 K HN 0.232 nan 8.250 nan 0.000 0.448 83 K N -0.776 119.646 120.400 0.037 0.000 2.296 83 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 83 K C 0.253 176.931 176.600 0.129 0.000 1.048 83 K CA 0.318 56.646 56.287 0.069 0.000 0.966 83 K CB 0.246 32.782 32.500 0.060 0.000 0.754 83 K HN 0.081 nan 8.250 nan 0.000 0.466 84 C N 1.264 120.605 119.300 0.068 0.000 2.620 84 C HA 0.205 4.665 4.460 -0.000 0.000 0.356 84 C C 1.510 176.490 174.990 -0.017 0.000 1.082 84 C CA -0.738 58.302 59.018 0.037 0.000 1.293 84 C CB 0.581 28.229 27.740 -0.154 0.000 1.836 84 C HN 0.515 nan 8.230 nan 0.000 0.453 85 S N 3.074 118.785 115.700 0.018 0.000 2.406 85 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 85 S C 1.061 175.650 174.600 -0.018 0.000 1.020 85 S CA 1.302 59.508 58.200 0.010 0.000 0.965 85 S CB -0.280 62.940 63.200 0.033 0.000 0.798 85 S HN 0.930 nan 8.310 nan 0.000 0.488 86 N N 1.540 120.212 118.700 -0.047 0.000 2.378 86 N HA 0.156 4.896 4.740 -0.000 0.000 0.243 86 N C -0.142 175.291 175.510 -0.128 0.000 1.137 86 N CA -0.378 52.632 53.050 -0.066 0.000 0.862 86 N CB -0.265 38.191 38.487 -0.052 0.000 1.116 86 N HN 0.366 nan 8.380 nan 0.000 0.499 87 L N 0.844 121.982 121.223 -0.142 0.000 2.426 87 L HA 0.305 4.645 4.340 -0.000 0.000 0.271 87 L C -0.048 176.726 176.870 -0.160 0.000 1.169 87 L CA 0.048 54.777 54.840 -0.184 0.000 0.836 87 L CB 0.449 42.396 42.059 -0.186 0.000 1.112 87 L HN 0.133 nan 8.230 nan 0.000 0.465 88 I N 6.990 127.458 120.570 -0.171 0.000 2.621 88 I HA 0.284 4.454 4.170 -0.000 0.000 0.276 88 I C -2.229 173.762 176.117 -0.209 0.000 1.118 88 I CA -1.601 59.614 61.300 -0.141 0.000 1.159 88 I CB 0.928 38.881 38.000 -0.079 0.000 1.357 88 I HN 0.510 nan 8.210 nan 0.000 0.513 89 P HA 0.345 nan 4.420 nan 0.000 0.280 89 P C -0.619 176.456 177.300 -0.373 0.000 1.244 89 P CA -0.041 62.694 63.100 -0.609 0.000 0.784 89 P CB 1.764 32.674 31.700 -1.316 0.000 0.913 90 I N 2.763 123.234 120.570 -0.165 0.000 2.497 90 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 90 I C 0.536 176.793 176.117 0.232 0.000 1.060 90 I CA -0.854 60.530 61.300 0.139 0.000 1.071 90 I CB 1.409 39.482 38.000 0.121 0.000 1.216 90 I HN 0.441 nan 8.210 nan 0.000 0.442 91 H N 5.496 124.789 119.070 0.372 0.000 2.848 91 H HA 0.131 4.687 4.556 -0.001 0.000 0.341 91 H C 0.011 175.423 175.328 0.140 0.000 1.060 91 H CA 0.144 56.352 56.048 0.267 0.000 1.444 91 H CB 1.260 31.211 29.762 0.316 0.000 1.446 91 H HN 0.714 nan 8.280 nan 0.000 0.583 92 T N 1.676 116.334 114.554 0.172 0.000 2.855 92 T HA 0.375 4.725 4.350 -0.000 0.000 0.314 92 T C 0.663 175.320 174.700 -0.072 0.000 1.077 92 T CA -0.369 61.780 62.100 0.081 0.000 1.095 92 T CB 0.526 69.393 68.868 -0.002 0.000 0.987 92 T HN 0.700 nan 8.240 nan 0.000 0.546 93 A N 1.496 123.915 122.820 -0.667 0.000 2.429 93 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 93 A C 0.619 177.988 177.584 -0.358 0.000 1.088 93 A CA -0.052 51.482 52.037 -0.838 0.000 0.784 93 A CB -0.458 17.697 19.000 -1.407 0.000 1.038 93 A HN 1.957 nan 8.150 nan 0.000 0.501 94 V N -2.840 116.964 119.914 -0.184 0.000 3.232 94 V HA 0.784 4.904 4.120 -0.000 0.000 0.303 94 V C -0.789 175.309 176.094 0.008 0.000 1.311 94 V CA -1.106 61.165 62.300 -0.048 0.000 1.061 94 V CB 1.264 33.062 31.823 -0.041 0.000 1.085 94 V HN 0.732 nan 8.190 nan 0.000 0.447 95 F N 0.793 120.868 119.950 0.208 0.000 2.440 95 F HA 0.767 5.294 4.527 -0.001 0.000 0.328 95 F C 0.329 176.263 175.800 0.223 0.000 1.070 95 F CA -0.374 57.717 58.000 0.152 0.000 1.011 95 F CB 1.782 40.859 39.000 0.129 0.000 1.226 95 F HN 0.634 nan 8.300 nan 0.000 0.491 96 K N 2.282 122.823 120.400 0.236 0.000 2.376 96 K HA 0.245 4.564 4.320 -0.000 0.000 0.257 96 K C -0.718 175.711 176.600 -0.285 0.000 0.939 96 K CA -0.889 55.428 56.287 0.051 0.000 0.809 96 K CB 1.378 33.933 32.500 0.093 0.000 1.121 96 K HN 0.585 nan 8.250 nan 0.000 0.425 97 K N 2.717 122.769 120.400 -0.579 0.000 2.477 97 K HA -0.134 4.186 4.320 -0.000 0.000 0.275 97 K C 0.555 176.813 176.600 -0.571 0.000 1.054 97 K CA 1.918 57.649 56.287 -0.928 0.000 1.135 97 K CB -0.195 31.645 32.500 -1.100 0.000 0.854 97 K HN 0.905 nan 8.250 nan 0.000 0.484 98 G N 3.541 112.029 108.800 -0.519 0.000 2.611 98 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.208 98 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.208 98 G C -0.524 174.235 174.900 -0.236 0.000 1.201 98 G CA -0.129 44.780 45.100 -0.319 0.000 0.739 98 G HN 0.661 nan 8.290 nan 0.000 0.528 99 E N 2.389 122.425 120.200 -0.272 0.000 2.316 99 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 99 E C -0.497 175.938 176.600 -0.274 0.000 1.029 99 E CA 0.267 56.459 56.400 -0.346 0.000 0.871 99 E CB 0.716 29.973 29.700 -0.737 0.000 1.022 99 E HN 0.522 nan 8.360 nan 0.000 0.418 100 D N 3.521 123.880 120.400 -0.068 0.000 3.168 100 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 100 D C -0.640 175.881 176.300 0.369 0.000 1.314 100 D CA -0.441 53.629 54.000 0.116 0.000 0.900 100 D CB -0.863 40.012 40.800 0.125 0.000 1.072 100 D HN 0.288 nan 8.370 nan 0.000 0.487 101 F N -2.366 117.795 119.950 0.351 0.000 2.708 101 F HA 0.461 4.988 4.527 -0.000 0.000 0.309 101 F C -1.008 174.671 175.800 -0.201 0.000 1.120 101 F CA -2.096 55.967 58.000 0.106 0.000 0.978 101 F CB 0.451 39.368 39.000 -0.137 0.000 1.283 101 F HN -0.022 nan 8.300 nan 0.000 0.439 102 W N 2.394 123.374 121.300 -0.533 0.000 2.253 102 W HA 0.795 5.455 4.660 -0.001 0.000 0.348 102 W C -1.388 175.005 176.519 -0.210 0.000 1.229 102 W CA -0.728 56.099 57.345 -0.864 0.000 1.335 102 W CB 1.162 29.952 29.460 -1.116 0.000 1.165 102 W HN 1.081 nan 8.180 nan 0.000 0.631 103 Q N 0.707 120.677 119.800 0.283 0.000 2.578 103 Q HA 0.285 4.625 4.340 -0.000 0.000 0.284 103 Q C -2.298 173.801 176.000 0.165 0.000 0.960 103 Q CA -0.707 55.245 55.803 0.248 0.000 0.809 103 Q CB 2.357 31.169 28.738 0.122 0.000 1.462 103 Q HN 0.572 nan 8.270 nan 0.000 0.392 104 Y N 0.733 121.096 120.300 0.105 0.000 2.334 104 Y HA 0.344 4.893 4.550 -0.001 0.000 0.328 104 Y C -0.367 175.432 175.900 -0.169 0.000 1.130 104 Y CA -0.015 58.119 58.100 0.056 0.000 1.163 104 Y CB 1.319 39.821 38.460 0.069 0.000 1.207 104 Y HN 0.610 nan 8.280 nan 0.000 0.471 105 H N 0.715 119.880 119.070 0.158 0.000 2.386 105 H HA 0.202 4.758 4.556 -0.000 0.000 0.232 105 H C -1.139 174.243 175.328 0.091 0.000 1.416 105 H CA -0.881 55.202 56.048 0.059 0.000 1.285 105 H CB -0.092 29.628 29.762 -0.070 0.000 1.625 105 H HN 0.541 nan 8.280 nan 0.000 0.521 106 D N 0.944 121.460 120.400 0.194 0.000 2.487 106 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 106 D C 1.470 177.854 176.300 0.140 0.000 1.154 106 D CA 1.610 55.718 54.000 0.180 0.000 0.876 106 D CB 1.125 41.990 40.800 0.109 0.000 1.161 106 D HN 0.857 nan 8.370 nan 0.000 0.478 107 G N 1.367 110.271 108.800 0.174 0.000 2.195 107 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 107 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 107 G C 0.271 175.155 174.900 -0.027 0.000 0.990 107 G CA 0.030 45.195 45.100 0.108 0.000 0.639 107 G HN 0.625 nan 8.290 nan 0.000 0.514 108 C N 0.313 119.571 119.300 -0.071 0.000 2.435 108 C HA 1.019 5.478 4.460 -0.000 0.000 0.333 108 C C 0.807 175.442 174.990 -0.592 0.000 1.202 108 C CA 0.382 59.240 59.018 -0.266 0.000 1.830 108 C CB 0.906 28.565 27.740 -0.134 0.000 2.326 108 C HN 1.778 nan 8.230 nan 0.000 0.507 109 G N 0.776 109.091 108.800 -0.809 0.000 2.321 109 G HA2 0.308 4.268 3.960 -0.000 0.000 0.298 109 G HA3 0.308 4.268 3.960 -0.000 0.000 0.298 109 G C 0.202 174.711 174.900 -0.652 0.000 1.385 109 G CA -0.050 44.452 45.100 -0.995 0.000 0.856 109 G HN 0.520 nan 8.290 nan 0.000 0.584 110 S N -0.679 114.945 115.700 -0.126 0.000 2.442 110 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 110 S C 1.728 176.379 174.600 0.084 0.000 1.007 110 S CA 2.334 60.569 58.200 0.059 0.000 0.965 110 S CB -0.393 62.946 63.200 0.232 0.000 0.773 110 S HN 0.737 nan 8.310 nan 0.000 0.504 111 W N 1.196 122.547 121.300 0.085 0.000 2.937 111 W HA 0.393 5.053 4.660 -0.001 0.000 0.245 111 W C -0.251 176.300 176.519 0.053 0.000 1.306 111 W CA -0.312 57.070 57.345 0.062 0.000 1.470 111 W CB -0.555 28.939 29.460 0.056 0.000 1.132 111 W HN -0.185 nan 8.180 nan 0.000 0.675 112 V N 3.167 122.822 119.914 -0.431 0.000 2.461 112 V HA 0.018 4.137 4.120 -0.000 0.000 0.275 112 V C 1.035 177.062 176.094 -0.111 0.000 1.047 112 V CA -0.161 61.974 62.300 -0.275 0.000 0.955 112 V CB 1.363 32.952 31.823 -0.390 0.000 0.988 112 V HN 0.187 nan 8.190 nan 0.000 0.471 113 Q N 1.424 121.204 119.800 -0.033 0.000 2.482 113 Q HA 0.031 4.371 4.340 -0.000 0.000 0.209 113 Q C 0.370 176.359 176.000 -0.019 0.000 0.961 113 Q CA 0.213 56.010 55.803 -0.009 0.000 0.945 113 Q CB 0.235 28.984 28.738 0.019 0.000 1.012 113 Q HN 0.708 nan 8.270 nan 0.000 0.515 114 D N 1.255 121.632 120.400 -0.038 0.000 2.280 114 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 114 D C -1.577 174.701 176.300 -0.038 0.000 1.129 114 D CA -2.139 51.842 54.000 -0.031 0.000 0.848 114 D CB 1.516 42.297 40.800 -0.031 0.000 1.107 114 D HN -0.033 nan 8.370 nan 0.000 0.471 115 P HA -0.118 nan 4.420 nan 0.000 0.223 115 P C 0.805 178.092 177.300 -0.021 0.000 1.144 115 P CA 0.594 63.682 63.100 -0.020 0.000 0.783 115 P CB 0.385 32.080 31.700 -0.009 0.000 0.771 116 A N 0.325 123.132 122.820 -0.021 0.000 1.984 116 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 116 A C 1.555 179.123 177.584 -0.026 0.000 1.173 116 A CA 0.623 52.651 52.037 -0.016 0.000 0.673 116 A CB -0.461 18.535 19.000 -0.008 0.000 0.830 116 A HN 0.129 nan 8.150 nan 0.000 0.453 117 K N 1.471 121.842 120.400 -0.048 0.000 2.535 117 K HA 0.236 4.556 4.320 -0.000 0.000 0.242 117 K C -0.647 175.876 176.600 -0.129 0.000 1.210 117 K CA -0.110 56.131 56.287 -0.076 0.000 1.178 117 K CB 0.239 32.687 32.500 -0.086 0.000 1.778 117 K HN 0.334 nan 8.250 nan 0.000 0.372 118 Q N 0.638 120.376 119.800 -0.103 0.000 2.445 118 Q HA 0.498 4.837 4.340 -0.000 0.000 0.281 118 Q C -0.109 175.813 176.000 -0.129 0.000 1.101 118 Q CA -0.733 55.004 55.803 -0.111 0.000 0.833 118 Q CB 2.166 30.875 28.738 -0.048 0.000 1.416 118 Q HN 0.355 nan 8.270 nan 0.000 0.451 119 I N 1.414 121.931 120.570 -0.089 0.000 2.782 119 I HA 0.090 4.259 4.170 -0.000 0.000 0.279 119 I C -0.072 176.167 176.117 0.203 0.000 1.247 119 I CA -0.529 60.713 61.300 -0.096 0.000 1.062 119 I CB 1.126 38.941 38.000 -0.308 0.000 1.421 119 I HN 0.451 nan 8.210 nan 0.000 0.558 120 S N 2.326 118.170 115.700 0.240 0.000 2.714 120 S HA -0.023 4.446 4.470 -0.000 0.000 0.318 120 S C 1.216 175.903 174.600 0.145 0.000 1.219 120 S CA -0.366 57.927 58.200 0.155 0.000 1.175 120 S CB 1.176 64.419 63.200 0.073 0.000 0.961 120 S HN 0.476 nan 8.310 nan 0.000 0.518 121 V N 3.151 122.987 119.914 -0.130 0.000 2.688 121 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 121 V C 2.391 178.311 176.094 -0.291 0.000 1.084 121 V CA 2.455 64.348 62.300 -0.679 0.000 1.103 121 V CB -0.811 30.315 31.823 -1.163 0.000 0.688 121 V HN 1.068 nan 8.190 nan 0.000 0.480 122 E N -0.482 119.640 120.200 -0.130 0.000 2.153 122 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 122 E C 0.769 177.421 176.600 0.087 0.000 0.988 122 E CA 1.648 58.025 56.400 -0.038 0.000 0.811 122 E CB 0.015 29.698 29.700 -0.028 0.000 0.746 122 E HN 0.703 nan 8.360 nan 0.000 0.466 123 D N -0.724 119.686 120.400 0.016 0.000 2.650 123 D HA 0.180 4.820 4.640 -0.000 0.000 0.265 123 D C -0.965 175.142 176.300 -0.321 0.000 1.339 123 D CA -0.087 53.865 54.000 -0.081 0.000 0.816 123 D CB 0.406 41.037 40.800 -0.282 0.000 1.091 123 D HN 0.098 nan 8.370 nan 0.000 0.483 124 H N -0.090 119.174 119.070 0.324 0.000 2.977 124 H HA 0.543 5.099 4.556 -0.001 0.000 0.350 124 H C -0.768 174.938 175.328 0.630 0.000 1.238 124 H CA -0.646 55.641 56.048 0.398 0.000 1.124 124 H CB 2.071 32.065 29.762 0.386 0.000 1.866 124 H HN -0.186 nan 8.280 nan 0.000 0.550 125 K N 1.130 121.988 120.400 0.762 0.000 2.535 125 K HA 0.342 4.661 4.320 -0.000 0.000 0.251 125 K C -1.225 175.688 176.600 0.522 0.000 0.942 125 K CA -0.570 56.137 56.287 0.699 0.000 0.798 125 K CB 2.130 35.004 32.500 0.623 0.000 1.267 125 K HN 0.249 nan 8.250 nan 0.000 0.434 126 V N 2.497 122.620 119.914 0.349 0.000 2.655 126 V HA 0.093 4.212 4.120 -0.000 0.000 0.300 126 V C 0.180 176.379 176.094 0.175 0.000 1.044 126 V CA 0.047 62.402 62.300 0.092 0.000 1.095 126 V CB 1.241 33.016 31.823 -0.080 0.000 0.952 126 V HN 0.733 nan 8.190 nan 0.000 0.485 127 S N 4.708 120.418 115.700 0.017 0.000 2.498 127 S HA 0.533 5.002 4.470 -0.000 0.000 0.317 127 S C 0.270 174.744 174.600 -0.210 0.000 1.090 127 S CA -0.772 57.400 58.200 -0.047 0.000 1.089 127 S CB 0.865 63.881 63.200 -0.307 0.000 0.997 127 S HN 0.607 nan 8.310 nan 0.000 0.470 128 L N 4.331 125.523 121.223 -0.052 0.000 2.628 128 L HA 0.260 4.599 4.340 -0.000 0.000 0.229 128 L C 2.242 179.005 176.870 -0.179 0.000 1.137 128 L CA 0.112 54.961 54.840 0.015 0.000 0.909 128 L CB -0.218 41.967 42.059 0.209 0.000 1.137 128 L HN 0.771 nan 8.230 nan 0.000 0.470 129 E N 1.779 121.789 120.200 -0.316 0.000 2.070 129 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 129 E C -0.646 175.717 176.600 -0.395 0.000 1.004 129 E CA 1.669 57.907 56.400 -0.270 0.000 0.805 129 E CB -0.502 29.086 29.700 -0.187 0.000 0.744 129 E HN 0.276 nan 8.360 nan 0.000 0.451 130 P HA -0.192 nan 4.420 nan 0.000 0.216 130 P C 0.621 177.536 177.300 -0.641 0.000 1.157 130 P CA 1.728 64.391 63.100 -0.730 0.000 0.880 130 P CB -0.227 30.848 31.700 -1.041 0.000 0.791 131 Y N -0.812 119.208 120.300 -0.467 0.000 2.200 131 Y HA -0.097 4.453 4.550 -0.001 0.000 0.290 131 Y C 2.565 178.411 175.900 -0.089 0.000 1.137 131 Y CA 0.896 58.682 58.100 -0.522 0.000 1.163 131 Y CB -0.732 37.077 38.460 -1.086 0.000 0.988 131 Y HN -0.184 nan 8.280 nan 0.000 0.518 132 R N 0.055 120.589 120.500 0.056 0.000 2.120 132 R HA -0.104 4.235 4.340 -0.000 0.000 0.234 132 R C 2.261 178.623 176.300 0.102 0.000 1.123 132 R CA 0.793 56.968 56.100 0.125 0.000 0.975 132 R CB -0.136 30.216 30.300 0.087 0.000 0.866 132 R HN 0.274 nan 8.270 nan 0.000 0.446 133 R N 0.833 121.356 120.500 0.038 0.000 2.061 133 R HA -0.076 4.263 4.340 -0.000 0.000 0.230 133 R C 1.989 178.355 176.300 0.109 0.000 1.140 133 R CA 1.117 57.251 56.100 0.056 0.000 0.940 133 R CB -0.414 29.902 30.300 0.027 0.000 0.839 133 R HN 0.210 nan 8.270 nan 0.000 0.429 134 E N 0.637 120.916 120.200 0.131 0.000 2.160 134 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 134 E C 1.880 178.723 176.600 0.404 0.000 0.991 134 E CA 0.953 57.519 56.400 0.277 0.000 0.810 134 E CB -0.302 29.577 29.700 0.298 0.000 0.742 134 E HN 0.156 nan 8.360 nan 0.000 0.466 135 S N 0.338 116.290 115.700 0.420 0.000 2.382 135 S HA -0.174 4.295 4.470 -0.000 0.000 0.228 135 S C 1.987 176.694 174.600 0.178 0.000 1.027 135 S CA 1.194 59.579 58.200 0.308 0.000 0.991 135 S CB 0.072 63.433 63.200 0.268 0.000 0.823 135 S HN 0.022 nan 8.310 nan 0.000 0.469 136 R N 1.199 121.787 120.500 0.146 0.000 2.092 136 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 136 R C 2.300 178.649 176.300 0.081 0.000 1.119 136 R CA 1.422 57.579 56.100 0.095 0.000 0.970 136 R CB -0.279 30.063 30.300 0.070 0.000 0.864 136 R HN 0.424 nan 8.270 nan 0.000 0.440 137 K N -0.694 119.761 120.400 0.091 0.000 2.057 137 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 137 K C 1.982 178.584 176.600 0.003 0.000 1.049 137 K CA 1.442 57.756 56.287 0.046 0.000 0.931 137 K CB -0.153 32.378 32.500 0.051 0.000 0.714 137 K HN 0.187 nan 8.250 nan 0.000 0.440 138 A N 1.320 124.160 122.820 0.033 0.000 1.898 138 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 138 A C 2.084 179.608 177.584 -0.101 0.000 1.181 138 A CA 0.977 52.946 52.037 -0.112 0.000 0.620 138 A CB -0.498 18.501 19.000 -0.002 0.000 0.819 138 A HN 0.182 nan 8.150 nan 0.000 0.442 139 L N 0.183 121.483 121.223 0.128 0.000 1.970 139 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 139 L C 2.307 179.258 176.870 0.135 0.000 1.071 139 L CA 2.349 57.326 54.840 0.229 0.000 0.751 139 L CB -0.606 41.540 42.059 0.146 0.000 0.889 139 L HN 0.364 nan 8.230 nan 0.000 0.432 140 K N -0.642 119.793 120.400 0.058 0.000 2.127 140 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 140 K C 2.067 178.671 176.600 0.008 0.000 1.047 140 K CA 2.008 58.313 56.287 0.032 0.000 0.927 140 K CB -0.394 32.114 32.500 0.013 0.000 0.716 140 K HN 0.406 nan 8.250 nan 0.000 0.450 141 I N -0.161 120.371 120.570 -0.063 0.000 2.353 141 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 141 I C 2.022 178.096 176.117 -0.071 0.000 1.119 141 I CA 1.176 62.404 61.300 -0.120 0.000 1.417 141 I CB -0.258 37.592 38.000 -0.250 0.000 1.078 141 I HN 0.082 nan 8.210 nan 0.000 0.421 142 F N 1.500 121.448 119.950 -0.004 0.000 2.075 142 F HA -0.233 4.293 4.527 -0.001 0.000 0.297 142 F C 2.572 178.371 175.800 -0.002 0.000 1.113 142 F CA 1.331 59.325 58.000 -0.009 0.000 1.218 142 F CB -0.267 38.721 39.000 -0.021 0.000 0.984 142 F HN -0.113 nan 8.300 nan 0.000 0.472 143 K N 0.119 120.644 120.400 0.209 0.000 2.211 143 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 143 K C 2.062 178.711 176.600 0.081 0.000 1.047 143 K CA 1.549 57.906 56.287 0.117 0.000 0.935 143 K CB -0.442 32.110 32.500 0.087 0.000 0.728 143 K HN 0.290 nan 8.250 nan 0.000 0.452 144 S N 0.335 116.075 115.700 0.067 0.000 2.474 144 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 144 S C 1.767 176.394 174.600 0.045 0.000 0.997 144 S CA 0.842 59.067 58.200 0.041 0.000 0.949 144 S CB 0.106 63.317 63.200 0.018 0.000 0.766 144 S HN 0.272 nan 8.310 nan 0.000 0.517 145 A N -0.886 121.975 122.820 0.067 0.000 2.469 145 A HA 0.564 4.883 4.320 -0.000 0.000 0.245 145 A C 0.385 178.012 177.584 0.072 0.000 1.221 145 A CA -0.046 52.030 52.037 0.065 0.000 0.946 145 A CB -0.085 18.958 19.000 0.072 0.000 1.049 145 A HN 0.586 nan 8.150 nan 0.000 0.529 146 C N 1.282 120.627 119.300 0.076 0.000 2.716 146 C HA 0.416 4.876 4.460 -0.000 0.000 0.366 146 C C -0.256 174.763 174.990 0.048 0.000 1.073 146 C CA -0.392 58.661 59.018 0.059 0.000 1.260 146 C CB 1.102 28.878 27.740 0.061 0.000 1.755 146 C HN 0.549 nan 8.230 nan 0.000 0.475 147 D N 3.152 123.574 120.400 0.037 0.000 2.338 147 D HA 0.069 4.709 4.640 -0.000 0.000 0.239 147 D C -0.017 176.298 176.300 0.024 0.000 1.095 147 D CA 0.169 54.187 54.000 0.031 0.000 0.888 147 D CB 0.258 41.074 40.800 0.026 0.000 0.899 147 D HN 0.324 nan 8.370 nan 0.000 0.525 148 L N 0.685 121.922 121.223 0.022 0.000 2.727 148 L HA 0.252 4.592 4.340 -0.000 0.000 0.255 148 L C -1.689 175.185 176.870 0.007 0.000 0.983 148 L CA -0.659 54.188 54.840 0.012 0.000 0.945 148 L CB 1.648 43.709 42.059 0.003 0.000 1.242 148 L HN -0.220 nan 8.230 nan 0.000 0.449 149 V N 3.065 122.986 119.914 0.011 0.000 2.628 149 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 149 V C -0.330 175.771 176.094 0.011 0.000 1.045 149 V CA -0.614 61.683 62.300 -0.005 0.000 0.905 149 V CB 2.153 33.978 31.823 0.004 0.000 0.997 149 V HN 0.679 nan 8.190 nan 0.000 0.436 150 E N 3.517 123.731 120.200 0.025 0.000 2.216 150 E HA 0.349 4.698 4.350 -0.000 0.000 0.260 150 E C -0.366 176.275 176.600 0.069 0.000 0.880 150 E CA -0.803 55.642 56.400 0.075 0.000 0.765 150 E CB 1.228 31.010 29.700 0.135 0.000 1.174 150 E HN 0.606 nan 8.360 nan 0.000 0.417 151 R N 3.911 124.442 120.500 0.052 0.000 2.459 151 R HA 0.138 4.478 4.340 -0.000 0.000 0.301 151 R C 0.520 176.868 176.300 0.080 0.000 1.286 151 R CA 0.473 56.590 56.100 0.029 0.000 1.046 151 R CB 0.128 30.449 30.300 0.034 0.000 1.071 151 R HN 0.642 nan 8.270 nan 0.000 0.512 152 A N 2.924 125.777 122.820 0.055 0.000 2.067 152 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 152 A C 0.546 178.204 177.584 0.124 0.000 1.158 152 A CA 1.403 53.522 52.037 0.137 0.000 0.661 152 A CB -0.043 18.928 19.000 -0.048 0.000 0.801 152 A HN 0.828 nan 8.150 nan 0.000 0.452 153 S N -3.188 112.537 115.700 0.042 0.000 2.682 153 S HA 0.243 4.713 4.470 -0.000 0.000 0.280 153 S C 0.427 175.041 174.600 0.024 0.000 1.207 153 S CA 0.081 58.317 58.200 0.060 0.000 0.987 153 S CB -0.291 62.946 63.200 0.061 0.000 1.263 153 S HN 0.375 nan 8.310 nan 0.000 0.494 154 I N 1.538 122.139 120.570 0.053 0.000 3.001 154 I HA 0.022 4.192 4.170 -0.000 0.000 0.268 154 I C 0.613 176.685 176.117 -0.075 0.000 1.267 154 I CA 1.845 63.196 61.300 0.086 0.000 1.472 154 I CB -0.200 37.944 38.000 0.240 0.000 1.089 154 I HN 0.746 nan 8.210 nan 0.000 0.468 155 D N -0.968 119.322 120.400 -0.183 0.000 2.562 155 D HA 0.131 4.770 4.640 -0.000 0.000 0.246 155 D C -0.108 176.002 176.300 -0.317 0.000 1.347 155 D CA -0.181 53.561 54.000 -0.429 0.000 0.800 155 D CB 0.094 40.628 40.800 -0.443 0.000 1.111 155 D HN 0.302 nan 8.370 nan 0.000 0.508 156 E N 0.059 120.102 120.200 -0.260 0.000 2.343 156 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 156 E C -0.779 175.573 176.600 -0.413 0.000 0.895 156 E CA -1.305 54.856 56.400 -0.399 0.000 0.767 156 E CB 3.238 32.738 29.700 -0.334 0.000 1.248 156 E HN 0.088 nan 8.360 nan 0.000 0.440 157 V N -1.541 117.971 119.914 -0.671 0.000 3.147 157 V HA 0.622 4.742 4.120 -0.000 0.000 0.299 157 V C -1.615 174.063 176.094 -0.694 0.000 1.302 157 V CA -0.975 60.992 62.300 -0.554 0.000 1.015 157 V CB 1.267 32.706 31.823 -0.640 0.000 1.086 157 V HN 0.598 nan 8.190 nan 0.000 0.437 158 F N 2.156 121.943 119.950 -0.272 0.000 2.492 158 F HA 0.839 5.365 4.527 -0.001 0.000 0.327 158 F C -0.131 175.546 175.800 -0.206 0.000 1.079 158 F CA -0.777 57.111 58.000 -0.188 0.000 0.967 158 F CB 2.132 41.075 39.000 -0.095 0.000 1.169 158 F HN 0.407 nan 8.300 nan 0.000 0.472 159 L N 2.155 123.397 121.223 0.033 0.000 2.381 159 L HA 0.343 4.682 4.340 -0.000 0.000 0.274 159 L C -1.313 175.570 176.870 0.022 0.000 0.988 159 L CA -0.760 54.068 54.840 -0.021 0.000 0.824 159 L CB 1.999 44.012 42.059 -0.077 0.000 1.263 159 L HN 0.495 nan 8.230 nan 0.000 0.410 160 D N 3.079 123.487 120.400 0.014 0.000 2.428 160 D HA 0.283 4.923 4.640 -0.000 0.000 0.221 160 D C 0.353 176.662 176.300 0.015 0.000 1.123 160 D CA -0.383 53.625 54.000 0.013 0.000 0.869 160 D CB 1.092 41.894 40.800 0.003 0.000 1.032 160 D HN 0.270 nan 8.370 nan 0.000 0.506 161 L N 3.621 124.854 121.223 0.016 0.000 2.645 161 L HA 0.286 4.625 4.340 -0.000 0.000 0.235 161 L C 2.262 179.143 176.870 0.020 0.000 1.150 161 L CA 0.329 55.179 54.840 0.017 0.000 0.911 161 L CB -0.551 41.514 42.059 0.010 0.000 1.077 161 L HN 0.658 nan 8.230 nan 0.000 0.438 162 G N 0.144 108.955 108.800 0.018 0.000 2.719 162 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.219 162 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.219 162 G C 1.835 176.764 174.900 0.049 0.000 1.234 162 G CA 0.925 46.036 45.100 0.018 0.000 0.788 162 G HN 0.250 nan 8.290 nan 0.000 0.619 163 R N 0.341 120.869 120.500 0.046 0.000 2.080 163 R HA 0.013 4.353 4.340 -0.000 0.000 0.236 163 R C 2.723 179.095 176.300 0.120 0.000 1.137 163 R CA 1.292 57.446 56.100 0.089 0.000 0.943 163 R CB -0.917 29.418 30.300 0.059 0.000 0.846 163 R HN 0.551 nan 8.270 nan 0.000 0.431 164 I N -0.228 120.382 120.570 0.067 0.000 2.091 164 I HA -0.447 3.723 4.170 -0.000 0.000 0.239 164 I C 2.241 178.376 176.117 0.029 0.000 1.061 164 I CA 1.623 62.950 61.300 0.044 0.000 1.317 164 I CB -0.544 37.469 38.000 0.022 0.000 1.031 164 I HN 0.221 nan 8.210 nan 0.000 0.401 165 C N 0.402 119.714 119.300 0.020 0.000 2.388 165 C HA -0.254 4.206 4.460 -0.000 0.000 0.277 165 C C 2.743 177.732 174.990 -0.001 0.000 1.210 165 C CA 0.840 59.848 59.018 -0.016 0.000 1.743 165 C CB -1.251 26.481 27.740 -0.013 0.000 2.047 165 C HN 0.536 nan 8.230 nan 0.000 0.458 166 F N 2.724 122.625 119.950 -0.081 0.000 2.043 166 F HA -0.192 4.335 4.527 -0.001 0.000 0.297 166 F C 2.307 178.083 175.800 -0.040 0.000 1.121 166 F CA 2.161 60.102 58.000 -0.098 0.000 1.199 166 F CB -0.684 38.265 39.000 -0.085 0.000 0.968 166 F HN 0.251 nan 8.300 nan 0.000 0.478 167 N N 0.277 119.029 118.700 0.087 0.000 2.104 167 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 167 N C 2.081 177.595 175.510 0.005 0.000 1.024 167 N CA 1.841 54.947 53.050 0.094 0.000 0.853 167 N CB -0.546 38.027 38.487 0.143 0.000 1.008 167 N HN 0.402 nan 8.380 nan 0.000 0.424 168 M N 0.324 119.897 119.600 -0.045 0.000 2.065 168 M HA -0.181 4.298 4.480 -0.000 0.000 0.259 168 M C 2.176 178.386 176.300 -0.150 0.000 1.069 168 M CA 1.286 56.531 55.300 -0.091 0.000 1.110 168 M CB -0.378 32.131 32.600 -0.151 0.000 1.328 168 M HN 0.082 nan 8.290 nan 0.000 0.405 169 L N 0.207 121.299 121.223 -0.219 0.000 2.043 169 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 169 L C 2.205 178.862 176.870 -0.356 0.000 1.075 169 L CA 1.862 56.540 54.840 -0.271 0.000 0.752 169 L CB -0.282 41.586 42.059 -0.319 0.000 0.891 169 L HN 0.295 nan 8.230 nan 0.000 0.432 170 M N -2.206 117.091 119.600 -0.504 0.000 2.398 170 M HA 0.067 4.546 4.480 -0.000 0.000 0.261 170 M C 1.840 177.783 176.300 -0.595 0.000 1.125 170 M CA 1.312 56.216 55.300 -0.660 0.000 1.183 170 M CB -0.770 31.193 32.600 -1.062 0.000 1.322 170 M HN 0.147 nan 8.290 nan 0.000 0.467 171 F N 0.270 120.145 119.950 -0.125 0.000 2.695 171 F HA 0.209 4.736 4.527 -0.001 0.000 0.303 171 F C 0.845 176.633 175.800 -0.020 0.000 1.091 171 F CA -1.018 56.963 58.000 -0.032 0.000 1.300 171 F CB -0.181 38.824 39.000 0.008 0.000 1.071 171 F HN 0.089 nan 8.300 nan 0.000 0.578 172 D N 1.211 121.665 120.400 0.089 0.000 2.390 172 D HA -0.005 4.635 4.640 -0.000 0.000 0.249 172 D C 0.183 176.523 176.300 0.066 0.000 1.144 172 D CA 0.502 54.546 54.000 0.073 0.000 0.880 172 D CB 0.588 41.407 40.800 0.031 0.000 1.182 172 D HN 0.115 nan 8.370 nan 0.000 0.451 173 N N 2.905 121.652 118.700 0.079 0.000 2.299 173 N HA 0.037 4.777 4.740 -0.000 0.000 0.246 173 N C 0.147 175.696 175.510 0.065 0.000 1.254 173 N CA -0.202 52.888 53.050 0.065 0.000 0.879 173 N CB 1.033 39.557 38.487 0.061 0.000 1.214 173 N HN 0.490 nan 8.380 nan 0.000 0.510 174 E N -0.498 119.753 120.200 0.085 0.000 2.354 174 E HA 0.050 4.400 4.350 -0.000 0.000 0.203 174 E C 0.133 176.783 176.600 0.083 0.000 0.841 174 E CA -0.194 56.249 56.400 0.071 0.000 1.046 174 E CB 0.189 29.930 29.700 0.069 0.000 1.040 174 E HN 0.201 nan 8.360 nan 0.000 0.504 175 Y N 2.976 123.275 120.300 -0.002 0.000 2.903 175 Y HA -0.155 4.395 4.550 -0.001 0.000 0.338 175 Y C 0.268 176.160 175.900 -0.013 0.000 1.265 175 Y CA 0.889 58.983 58.100 -0.010 0.000 1.532 175 Y CB 0.394 38.844 38.460 -0.016 0.000 1.293 175 Y HN -0.115 nan 8.280 nan 0.000 0.609 176 E N 4.558 124.480 120.200 -0.463 0.000 2.256 176 E HA 0.252 4.602 4.350 -0.000 0.000 0.267 176 E C -0.400 176.014 176.600 -0.309 0.000 0.892 176 E CA -0.710 55.531 56.400 -0.266 0.000 0.775 176 E CB 1.741 31.311 29.700 -0.217 0.000 1.207 176 E HN 0.539 nan 8.360 nan 0.000 0.420 177 L N 0.599 121.764 121.223 -0.096 0.000 2.316 177 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 177 L C 1.442 178.277 176.870 -0.058 0.000 1.070 177 L CA 1.390 56.208 54.840 -0.037 0.000 0.820 177 L CB -0.137 41.933 42.059 0.019 0.000 0.992 177 L HN 0.800 nan 8.230 nan 0.000 0.466 178 T N -5.616 108.903 114.554 -0.058 0.000 2.310 178 T HA 0.460 4.810 4.350 -0.000 0.000 0.157 178 T C 0.998 175.666 174.700 -0.054 0.000 0.772 178 T CA 0.356 62.427 62.100 -0.048 0.000 0.860 178 T CB 0.299 69.151 68.868 -0.028 0.000 2.770 178 T HN -0.086 nan 8.240 nan 0.000 0.373 179 G N -0.312 108.465 108.800 -0.039 0.000 4.162 179 G HA2 0.381 4.341 3.960 -0.000 0.000 0.252 179 G HA3 0.381 4.341 3.960 -0.000 0.000 0.252 179 G C -0.226 174.658 174.900 -0.026 0.000 1.064 179 G CA -0.031 45.048 45.100 -0.036 0.000 0.850 179 G HN 0.546 nan 8.290 nan 0.000 0.454 180 D N -0.090 120.296 120.400 -0.023 0.000 2.583 180 D HA 0.116 4.756 4.640 -0.000 0.000 0.282 180 D C -0.847 175.446 176.300 -0.012 0.000 1.485 180 D CA -0.079 53.912 54.000 -0.015 0.000 0.834 180 D CB 1.667 42.460 40.800 -0.012 0.000 1.258 180 D HN 0.206 nan 8.370 nan 0.000 0.470 181 L N 1.419 122.633 121.223 -0.015 0.000 2.441 181 L HA 0.444 4.783 4.340 -0.000 0.000 0.270 181 L C -1.267 175.600 176.870 -0.004 0.000 0.973 181 L CA -0.352 54.484 54.840 -0.007 0.000 0.842 181 L CB 1.605 43.660 42.059 -0.006 0.000 1.239 181 L HN -0.341 nan 8.230 nan 0.000 0.406 182 K N 3.362 123.766 120.400 0.008 0.000 2.185 182 K HA 0.529 4.849 4.320 -0.000 0.000 0.240 182 K C 0.853 177.480 176.600 0.046 0.000 0.983 182 K CA -0.631 55.671 56.287 0.024 0.000 0.873 182 K CB 1.429 33.942 32.500 0.021 0.000 1.118 182 K HN 0.549 nan 8.250 nan 0.000 0.441 183 L N 1.328 122.601 121.223 0.084 0.000 1.989 183 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 183 L C 2.060 178.947 176.870 0.029 0.000 1.071 183 L CA 1.735 56.616 54.840 0.068 0.000 0.749 183 L CB -0.387 41.720 42.059 0.079 0.000 0.890 183 L HN 0.694 nan 8.230 nan 0.000 0.431 184 K N -0.817 119.598 120.400 0.024 0.000 2.286 184 K HA -0.202 4.118 4.320 -0.000 0.000 0.203 184 K C 1.125 177.732 176.600 0.011 0.000 1.045 184 K CA 1.771 58.063 56.287 0.007 0.000 0.935 184 K CB -0.274 32.234 32.500 0.013 0.000 0.737 184 K HN 0.390 nan 8.250 nan 0.000 0.460 185 D N 1.183 121.593 120.400 0.017 0.000 2.201 185 D HA 0.022 4.661 4.640 -0.000 0.000 0.209 185 D C 2.010 178.321 176.300 0.018 0.000 0.961 185 D CA 1.210 55.220 54.000 0.016 0.000 0.861 185 D CB -0.002 40.806 40.800 0.013 0.000 0.997 185 D HN 0.370 nan 8.370 nan 0.000 0.486 186 A N 0.611 123.442 122.820 0.018 0.000 2.066 186 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 186 A C 1.584 179.186 177.584 0.029 0.000 1.157 186 A CA 0.603 52.650 52.037 0.016 0.000 0.670 186 A CB -0.234 18.772 19.000 0.010 0.000 0.804 186 A HN 0.177 nan 8.150 nan 0.000 0.453 187 L N 0.015 121.260 121.223 0.035 0.000 3.030 187 L HA 0.218 4.558 4.340 -0.000 0.000 0.252 187 L C 1.041 177.934 176.870 0.039 0.000 1.316 187 L CA -0.353 54.523 54.840 0.060 0.000 0.975 187 L CB 0.584 42.672 42.059 0.049 0.000 1.357 187 L HN 0.139 nan 8.230 nan 0.000 0.534 188 S N 0.269 115.994 115.700 0.042 0.000 2.335 188 S HA -0.116 4.354 4.470 -0.000 0.000 0.217 188 S C 1.597 176.231 174.600 0.056 0.000 1.032 188 S CA 1.538 59.760 58.200 0.036 0.000 0.985 188 S CB -0.080 63.141 63.200 0.035 0.000 0.896 188 S HN 0.579 nan 8.310 nan 0.000 0.445 189 N N 1.755 120.503 118.700 0.080 0.000 2.018 189 N HA -0.119 4.621 4.740 -0.000 0.000 0.196 189 N C 1.634 177.223 175.510 0.132 0.000 1.043 189 N CA 1.196 54.310 53.050 0.107 0.000 0.856 189 N CB -0.660 37.900 38.487 0.122 0.000 1.042 189 N HN 0.282 nan 8.380 nan 0.000 0.423 190 I N 1.149 121.792 120.570 0.122 0.000 2.151 190 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 190 I C 1.968 178.135 176.117 0.084 0.000 1.080 190 I CA 1.508 62.836 61.300 0.045 0.000 1.339 190 I CB -0.163 37.754 38.000 -0.138 0.000 1.039 190 I HN 0.091 nan 8.210 nan 0.000 0.409 191 R N -0.017 120.496 120.500 0.022 0.000 2.062 191 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 191 R C 2.348 178.706 176.300 0.097 0.000 1.136 191 R CA 1.700 57.809 56.100 0.014 0.000 0.948 191 R CB -0.660 29.591 30.300 -0.082 0.000 0.845 191 R HN 0.491 nan 8.270 nan 0.000 0.430 192 E N 0.649 120.892 120.200 0.072 0.000 2.147 192 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 192 E C 1.873 178.534 176.600 0.102 0.000 1.005 192 E CA 1.426 57.867 56.400 0.069 0.000 0.810 192 E CB -0.024 29.712 29.700 0.061 0.000 0.736 192 E HN 0.399 nan 8.360 nan 0.000 0.460 193 A N 0.622 123.542 122.820 0.167 0.000 1.855 193 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 193 A C 1.970 179.668 177.584 0.190 0.000 1.191 193 A CA 1.328 53.483 52.037 0.197 0.000 0.613 193 A CB -0.975 18.229 19.000 0.340 0.000 0.829 193 A HN 0.476 nan 8.150 nan 0.000 0.442 194 F N 0.972 120.989 119.950 0.113 0.000 2.015 194 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 194 F C 2.072 177.948 175.800 0.127 0.000 1.141 194 F CA 1.846 59.907 58.000 0.102 0.000 1.192 194 F CB -0.497 38.573 39.000 0.116 0.000 0.957 194 F HN 0.166 nan 8.300 nan 0.000 0.491 195 I N 0.920 121.425 120.570 -0.108 0.000 2.335 195 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 195 I C 2.762 178.801 176.117 -0.129 0.000 1.129 195 I CA 1.527 62.705 61.300 -0.204 0.000 1.402 195 I CB -2.188 35.774 38.000 -0.063 0.000 1.069 195 I HN 0.374 nan 8.210 nan 0.000 0.424 196 G N 0.333 109.106 108.800 -0.045 0.000 2.505 196 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.220 196 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.220 196 G C 1.527 176.362 174.900 -0.108 0.000 1.145 196 G CA 1.479 46.553 45.100 -0.043 0.000 0.761 196 G HN 0.575 nan 8.290 nan 0.000 0.571 197 G N -0.576 108.133 108.800 -0.150 0.000 2.253 197 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.251 197 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.251 197 G C 0.344 174.932 174.900 -0.520 0.000 0.998 197 G CA 0.410 45.296 45.100 -0.356 0.000 0.621 197 G HN 0.644 nan 8.290 nan 0.000 0.524 198 N N 1.130 119.662 118.700 -0.280 0.000 2.555 198 N HA 0.572 5.312 4.740 -0.000 0.000 0.244 198 N C -0.615 174.781 175.510 -0.190 0.000 1.114 198 N CA 0.316 53.223 53.050 -0.239 0.000 0.963 198 N CB 0.173 38.598 38.487 -0.104 0.000 1.276 198 N HN 0.772 nan 8.380 nan 0.000 0.510 199 Y N -1.850 118.280 120.300 -0.285 0.000 2.457 199 Y HA 0.332 4.882 4.550 -0.000 0.000 0.322 199 Y C -1.546 174.189 175.900 -0.273 0.000 1.218 199 Y CA -1.730 56.151 58.100 -0.364 0.000 1.116 199 Y CB 0.455 38.400 38.460 -0.858 0.000 1.335 199 Y HN 0.074 nan 8.280 nan 0.000 0.452 200 D N 3.761 124.181 120.400 0.034 0.000 2.312 200 D HA 0.251 4.890 4.640 -0.000 0.000 0.252 200 D C 1.387 177.795 176.300 0.180 0.000 1.150 200 D CA -0.220 53.807 54.000 0.045 0.000 0.870 200 D CB 1.024 41.850 40.800 0.044 0.000 1.153 200 D HN 0.740 nan 8.370 nan 0.000 0.457 201 I N 1.211 121.886 120.570 0.175 0.000 2.800 201 I HA -0.118 4.052 4.170 -0.000 0.000 0.266 201 I C 0.982 177.223 176.117 0.206 0.000 1.249 201 I CA 0.935 62.393 61.300 0.264 0.000 1.458 201 I CB -0.142 37.968 38.000 0.184 0.000 1.093 201 I HN 0.243 nan 8.210 nan 0.000 0.466 202 N N 0.957 119.734 118.700 0.128 0.000 2.230 202 N HA 0.158 4.898 4.740 -0.000 0.000 0.202 202 N C -0.054 175.460 175.510 0.006 0.000 1.119 202 N CA 0.026 53.110 53.050 0.056 0.000 0.851 202 N CB 0.539 39.037 38.487 0.018 0.000 0.990 202 N HN 0.335 nan 8.380 nan 0.000 0.497 203 S N 0.013 115.783 115.700 0.116 0.000 2.617 203 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 203 S C -0.127 174.539 174.600 0.111 0.000 1.292 203 S CA -0.434 57.829 58.200 0.105 0.000 1.010 203 S CB 0.976 64.319 63.200 0.239 0.000 0.944 203 S HN 0.213 nan 8.310 nan 0.000 0.536 204 H N 1.009 120.194 119.070 0.191 0.000 2.582 204 H HA 0.288 4.844 4.556 -0.000 0.000 0.345 204 H C 0.333 175.724 175.328 0.104 0.000 1.104 204 H CA -0.186 55.937 56.048 0.125 0.000 1.390 204 H CB 0.359 30.181 29.762 0.100 0.000 1.461 204 H HN 0.381 nan 8.280 nan 0.000 0.551 205 L N 4.140 125.393 121.223 0.051 0.000 2.474 205 L HA 0.131 4.470 4.340 -0.000 0.000 0.259 205 L C -1.698 175.242 176.870 0.116 0.000 1.232 205 L CA -1.577 53.123 54.840 -0.233 0.000 0.821 205 L CB 0.005 41.721 42.059 -0.572 0.000 1.108 205 L HN 0.420 nan 8.230 nan 0.000 0.495 206 P HA 0.178 nan 4.420 nan 0.000 0.279 206 P C -0.783 176.738 177.300 0.369 0.000 1.252 206 P CA -0.607 62.648 63.100 0.258 0.000 0.811 206 P CB 0.890 32.734 31.700 0.240 0.000 1.035 207 L N 2.360 123.701 121.223 0.195 0.000 2.559 207 L HA 0.001 4.340 4.340 -0.000 0.000 0.282 207 L C 1.350 178.200 176.870 -0.033 0.000 1.232 207 L CA -0.150 54.730 54.840 0.067 0.000 0.885 207 L CB -0.410 41.659 42.059 0.016 0.000 1.131 207 L HN 0.353 nan 8.230 nan 0.000 0.498 208 I N 2.517 122.853 120.570 -0.390 0.000 2.815 208 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 208 I C -1.892 174.039 176.117 -0.311 0.000 1.209 208 I CA -1.513 59.352 61.300 -0.726 0.000 1.431 208 I CB -0.236 37.174 38.000 -0.984 0.000 1.351 208 I HN 0.404 nan 8.210 nan 0.000 0.585 209 P HA 0.063 nan 4.420 nan 0.000 0.276 209 P C 0.156 177.387 177.300 -0.115 0.000 1.230 209 P CA -0.073 62.969 63.100 -0.098 0.000 0.776 209 P CB 1.412 33.092 31.700 -0.035 0.000 0.888 210 E N 3.293 123.448 120.200 -0.075 0.000 2.187 210 E HA -0.236 4.113 4.350 -0.000 0.000 0.199 210 E C 1.484 178.047 176.600 -0.062 0.000 1.004 210 E CA 1.885 58.246 56.400 -0.066 0.000 0.813 210 E CB -0.301 29.375 29.700 -0.040 0.000 0.736 210 E HN 0.420 nan 8.360 nan 0.000 0.468 211 K N -0.465 119.905 120.400 -0.051 0.000 2.155 211 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 211 K C 2.010 178.579 176.600 -0.052 0.000 1.052 211 K CA 0.949 57.212 56.287 -0.039 0.000 0.948 211 K CB -0.167 32.320 32.500 -0.022 0.000 0.728 211 K HN 0.180 nan 8.250 nan 0.000 0.448 212 I N 2.171 122.691 120.570 -0.084 0.000 2.700 212 I HA -0.205 3.965 4.170 -0.000 0.000 0.261 212 I C 1.254 177.306 176.117 -0.108 0.000 1.219 212 I CA 1.421 62.658 61.300 -0.106 0.000 1.463 212 I CB -0.073 37.816 38.000 -0.186 0.000 1.092 212 I HN -0.011 nan 8.210 nan 0.000 0.452 213 K N -0.072 120.270 120.400 -0.096 0.000 2.515 213 K HA -0.002 4.317 4.320 -0.000 0.000 0.196 213 K C 1.449 178.029 176.600 -0.033 0.000 1.038 213 K CA 1.059 57.305 56.287 -0.068 0.000 0.967 213 K CB -0.214 32.251 32.500 -0.058 0.000 0.780 213 K HN 0.482 nan 8.250 nan 0.000 0.483 214 S N 0.666 116.348 115.700 -0.030 0.000 2.685 214 S HA 0.125 4.594 4.470 -0.000 0.000 0.240 214 S C 0.063 174.661 174.600 -0.004 0.000 0.967 214 S CA -0.642 57.551 58.200 -0.011 0.000 1.009 214 S CB -0.244 62.949 63.200 -0.011 0.000 0.776 214 S HN 0.069 nan 8.310 nan 0.000 0.467 215 L N 1.881 123.091 121.223 -0.022 0.000 2.307 215 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 215 L C -0.454 176.394 176.870 -0.037 0.000 1.051 215 L CA -0.285 54.538 54.840 -0.028 0.000 0.804 215 L CB 1.099 43.100 42.059 -0.097 0.000 1.197 215 L HN 0.052 nan 8.230 nan 0.000 0.431 216 K N 4.398 124.799 120.400 0.001 0.000 2.156 216 K HA 0.406 4.726 4.320 -0.000 0.000 0.271 216 K C -1.077 175.529 176.600 0.009 0.000 0.995 216 K CA -0.368 55.946 56.287 0.046 0.000 0.890 216 K CB 1.070 33.614 32.500 0.073 0.000 1.073 216 K HN 0.366 nan 8.250 nan 0.000 0.454 217 F N 1.464 121.425 119.950 0.019 0.000 2.384 217 F HA 0.126 4.653 4.527 -0.000 0.000 0.338 217 F C 0.757 176.571 175.800 0.023 0.000 1.103 217 F CA -0.280 57.728 58.000 0.013 0.000 1.157 217 F CB 1.090 40.091 39.000 0.002 0.000 1.167 217 F HN 0.403 nan 8.300 nan 0.000 0.529 218 E N 1.845 122.174 120.200 0.215 0.000 2.134 218 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 218 E C 0.082 176.761 176.600 0.132 0.000 0.959 218 E CA 0.095 56.578 56.400 0.139 0.000 0.783 218 E CB 0.853 30.612 29.700 0.097 0.000 1.095 218 E HN 0.806 nan 8.360 nan 0.000 0.399 219 G N 3.870 112.732 108.800 0.102 0.000 2.549 219 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.404 219 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.404 219 G C -1.263 173.676 174.900 0.065 0.000 1.292 219 G CA -0.545 44.603 45.100 0.080 0.000 0.935 219 G HN 0.573 nan 8.290 nan 0.000 0.512 220 D N -0.339 120.097 120.400 0.059 0.000 2.312 220 D HA 0.432 5.071 4.640 -0.000 0.000 0.252 220 D C 0.377 176.675 176.300 -0.003 0.000 1.150 220 D CA -0.043 53.985 54.000 0.047 0.000 0.870 220 D CB 1.806 42.669 40.800 0.105 0.000 1.153 220 D HN 0.400 nan 8.370 nan 0.000 0.457 221 V N 4.133 124.001 119.914 -0.077 0.000 2.284 221 V HA 0.097 4.216 4.120 -0.000 0.000 0.260 221 V C -0.085 175.942 176.094 -0.112 0.000 1.084 221 V CA -0.798 61.387 62.300 -0.192 0.000 0.894 221 V CB -0.538 31.036 31.823 -0.414 0.000 1.119 221 V HN 0.494 nan 8.190 nan 0.000 0.484 222 F N 4.887 124.713 119.950 -0.206 0.000 2.549 222 F HA 0.001 4.528 4.527 -0.001 0.000 0.400 222 F C 0.955 176.676 175.800 -0.131 0.000 1.011 222 F CA 1.071 58.971 58.000 -0.167 0.000 1.148 222 F CB -0.085 38.743 39.000 -0.287 0.000 0.993 222 F HN 0.638 nan 8.300 nan 0.000 0.540 223 N N 7.232 125.638 118.700 -0.490 0.000 2.725 223 N HA 0.122 4.862 4.740 -0.000 0.000 0.225 223 N C -2.083 173.230 175.510 -0.328 0.000 1.465 223 N CA -0.738 52.120 53.050 -0.319 0.000 0.830 223 N CB 0.595 38.966 38.487 -0.194 0.000 1.460 223 N HN 0.290 nan 8.380 nan 0.000 0.538 224 P HA -0.109 nan 4.420 nan 0.000 0.219 224 P C 0.457 177.669 177.300 -0.147 0.000 1.146 224 P CA 1.141 64.070 63.100 -0.285 0.000 0.808 224 P CB 0.389 31.907 31.700 -0.303 0.000 0.779 225 E N -0.490 119.640 120.200 -0.116 0.000 2.502 225 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 225 E C 1.240 177.803 176.600 -0.062 0.000 1.062 225 E CA 0.481 56.844 56.400 -0.063 0.000 0.867 225 E CB -0.776 28.905 29.700 -0.032 0.000 0.888 225 E HN 0.314 nan 8.360 nan 0.000 0.510 226 G N 2.823 111.572 108.800 -0.085 0.000 2.350 226 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.298 226 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.298 226 G C 0.025 174.892 174.900 -0.055 0.000 1.037 226 G CA 0.495 45.552 45.100 -0.072 0.000 1.074 226 G HN 0.194 nan 8.290 nan 0.000 0.511 227 R N -0.288 120.178 120.500 -0.057 0.000 2.580 227 R HA 0.452 4.792 4.340 -0.000 0.000 0.267 227 R C 0.034 176.309 176.300 -0.042 0.000 1.125 227 R CA -0.821 55.255 56.100 -0.040 0.000 1.188 227 R CB 0.500 30.781 30.300 -0.031 0.000 1.155 227 R HN 0.236 nan 8.270 nan 0.000 0.586 228 D N 0.503 120.887 120.400 -0.027 0.000 2.357 228 D HA 0.038 4.677 4.640 -0.000 0.000 0.242 228 D C 1.200 177.491 176.300 -0.015 0.000 1.153 228 D CA -0.001 53.987 54.000 -0.019 0.000 0.918 228 D CB 0.736 41.528 40.800 -0.013 0.000 1.181 228 D HN 0.333 nan 8.370 nan 0.000 0.435 229 L N 0.434 121.663 121.223 0.010 0.000 2.084 229 L HA 0.099 4.439 4.340 -0.000 0.000 0.202 229 L C 0.758 177.740 176.870 0.186 0.000 1.074 229 L CA 0.636 55.513 54.840 0.062 0.000 0.757 229 L CB -0.036 42.095 42.059 0.120 0.000 0.918 229 L HN 0.270 nan 8.230 nan 0.000 0.444 230 I N 1.130 121.774 120.570 0.123 0.000 2.388 230 I HA 0.106 4.276 4.170 -0.000 0.000 0.281 230 I C 0.927 177.021 176.117 -0.038 0.000 1.046 230 I CA 0.273 61.601 61.300 0.048 0.000 1.187 230 I CB 0.744 38.732 38.000 -0.020 0.000 1.351 230 I HN 0.190 nan 8.210 nan 0.000 0.472 231 T N 0.096 114.626 114.554 -0.040 0.000 2.959 231 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 231 T C 0.407 175.041 174.700 -0.109 0.000 1.003 231 T CA 0.088 62.149 62.100 -0.065 0.000 0.950 231 T CB 0.993 69.849 68.868 -0.021 0.000 1.090 231 T HN 0.399 nan 8.240 nan 0.000 0.503 232 D N -1.624 118.701 120.400 -0.125 0.000 2.639 232 D HA 0.270 4.910 4.640 -0.000 0.000 0.271 232 D C -0.455 175.701 176.300 -0.239 0.000 1.254 232 D CA -0.779 53.121 54.000 -0.167 0.000 0.810 232 D CB 0.866 41.717 40.800 0.084 0.000 1.351 232 D HN 0.059 nan 8.370 nan 0.000 0.427 233 W N 0.695 121.914 121.300 -0.136 0.000 2.313 233 W HA -0.214 4.445 4.660 -0.000 0.000 0.293 233 W C 1.880 178.202 176.519 -0.330 0.000 1.216 233 W CA 1.391 58.582 57.345 -0.257 0.000 1.223 233 W CB -0.161 29.103 29.460 -0.327 0.000 1.138 233 W HN 0.499 nan 8.180 nan 0.000 0.535 234 D N -0.303 119.956 120.400 -0.235 0.000 2.097 234 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 234 D C 1.388 177.649 176.300 -0.065 0.000 0.989 234 D CA 1.970 55.831 54.000 -0.232 0.000 0.827 234 D CB -1.170 39.503 40.800 -0.212 0.000 0.966 234 D HN 0.115 nan 8.370 nan 0.000 0.456 235 D N 0.704 121.098 120.400 -0.011 0.000 2.092 235 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 235 D C 2.443 178.696 176.300 -0.077 0.000 0.994 235 D CA 1.057 55.106 54.000 0.082 0.000 0.828 235 D CB -0.441 40.436 40.800 0.129 0.000 0.963 235 D HN 0.148 nan 8.370 nan 0.000 0.450 236 V N 2.194 122.030 119.914 -0.131 0.000 2.231 236 V HA -0.276 3.843 4.120 -0.000 0.000 0.250 236 V C 2.593 178.591 176.094 -0.160 0.000 1.058 236 V CA 1.361 63.559 62.300 -0.169 0.000 1.022 236 V CB -0.429 31.350 31.823 -0.074 0.000 0.640 236 V HN 0.188 nan 8.190 nan 0.000 0.445 237 I N -0.767 119.750 120.570 -0.087 0.000 2.208 237 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 237 I C 2.421 178.478 176.117 -0.100 0.000 1.097 237 I CA 1.682 62.929 61.300 -0.088 0.000 1.363 237 I CB -1.184 36.773 38.000 -0.071 0.000 1.051 237 I HN 0.334 nan 8.210 nan 0.000 0.413 238 L N 1.338 122.519 121.223 -0.070 0.000 2.046 238 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 238 L C 2.611 179.427 176.870 -0.090 0.000 1.077 238 L CA 2.145 56.986 54.840 0.003 0.000 0.747 238 L CB -0.816 41.341 42.059 0.164 0.000 0.896 238 L HN 0.197 nan 8.230 nan 0.000 0.432 239 A N -0.584 121.967 122.820 -0.448 0.000 1.858 239 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 239 A C 2.247 179.620 177.584 -0.351 0.000 1.190 239 A CA 1.978 53.531 52.037 -0.805 0.000 0.617 239 A CB -0.961 17.259 19.000 -1.301 0.000 0.827 239 A HN 0.475 nan 8.150 nan 0.000 0.443 240 L N -0.567 120.477 121.223 -0.298 0.000 2.079 240 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 240 L C 2.801 179.577 176.870 -0.157 0.000 1.081 240 L CA 1.108 55.795 54.840 -0.255 0.000 0.752 240 L CB -0.863 41.042 42.059 -0.257 0.000 0.896 240 L HN 0.514 nan 8.230 nan 0.000 0.433 241 G N -0.173 108.563 108.800 -0.108 0.000 2.418 241 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 241 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 241 G C 1.801 176.692 174.900 -0.014 0.000 1.158 241 G CA 0.988 46.060 45.100 -0.046 0.000 0.771 241 G HN 0.509 nan 8.290 nan 0.000 0.545 242 S N -0.034 115.668 115.700 0.003 0.000 2.399 242 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 242 S C 2.184 176.808 174.600 0.040 0.000 1.022 242 S CA 1.563 59.794 58.200 0.051 0.000 0.983 242 S CB -0.277 63.001 63.200 0.129 0.000 0.803 242 S HN 0.359 nan 8.310 nan 0.000 0.480 243 Q N 1.116 120.922 119.800 0.010 0.000 1.990 243 Q HA 0.014 4.353 4.340 -0.000 0.000 0.200 243 Q C 2.639 178.661 176.000 0.035 0.000 0.980 243 Q CA 1.539 57.364 55.803 0.037 0.000 0.832 243 Q CB -1.118 27.639 28.738 0.031 0.000 0.897 243 Q HN 0.529 nan 8.270 nan 0.000 0.427 244 V N 0.835 120.751 119.914 0.004 0.000 2.282 244 V HA -0.330 3.789 4.120 -0.000 0.000 0.249 244 V C 2.587 178.703 176.094 0.037 0.000 1.057 244 V CA 1.886 64.195 62.300 0.015 0.000 1.032 244 V CB -0.805 31.015 31.823 -0.005 0.000 0.645 244 V HN 0.486 nan 8.190 nan 0.000 0.447 245 C N 0.074 119.396 119.300 0.036 0.000 2.413 245 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 245 C C 2.926 177.952 174.990 0.060 0.000 1.248 245 C CA 1.787 60.836 59.018 0.051 0.000 1.742 245 C CB -0.794 26.971 27.740 0.042 0.000 2.017 245 C HN 0.621 nan 8.230 nan 0.000 0.481 246 K N 0.936 121.368 120.400 0.054 0.000 2.057 246 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 246 K C 2.010 178.638 176.600 0.047 0.000 1.049 246 K CA 2.228 58.547 56.287 0.052 0.000 0.931 246 K CB -1.004 31.528 32.500 0.054 0.000 0.714 246 K HN 0.484 nan 8.250 nan 0.000 0.440 247 G N 1.033 109.861 108.800 0.047 0.000 2.446 247 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 247 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 247 G C 1.616 176.535 174.900 0.031 0.000 1.168 247 G CA 1.178 46.301 45.100 0.038 0.000 0.771 247 G HN 0.342 nan 8.290 nan 0.000 0.551 248 I N 0.221 120.820 120.570 0.048 0.000 2.163 248 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 248 I C 3.004 179.138 176.117 0.029 0.000 1.085 248 I CA 1.214 62.545 61.300 0.052 0.000 1.347 248 I CB -0.274 37.805 38.000 0.131 0.000 1.044 248 I HN 0.108 nan 8.210 nan 0.000 0.408 249 R N 0.499 121.035 120.500 0.061 0.000 2.189 249 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 249 R C 1.650 177.956 176.300 0.010 0.000 1.092 249 R CA 1.120 57.249 56.100 0.049 0.000 0.989 249 R CB -0.226 30.114 30.300 0.067 0.000 0.876 249 R HN 0.405 nan 8.270 nan 0.000 0.457 250 D N -0.364 120.040 120.400 0.007 0.000 2.194 250 D HA -0.019 4.621 4.640 -0.000 0.000 0.204 250 D C 1.766 178.050 176.300 -0.027 0.000 0.964 250 D CA 0.939 54.936 54.000 -0.004 0.000 0.846 250 D CB 0.030 40.833 40.800 0.005 0.000 0.962 250 D HN -0.002 nan 8.370 nan 0.000 0.490 251 S N 0.709 116.385 115.700 -0.039 0.000 2.356 251 S HA -0.091 4.378 4.470 -0.000 0.000 0.223 251 S C 2.180 176.721 174.600 -0.098 0.000 1.032 251 S CA 0.550 58.712 58.200 -0.064 0.000 1.005 251 S CB -0.145 63.013 63.200 -0.070 0.000 0.867 251 S HN 0.273 nan 8.310 nan 0.000 0.449 252 I N 1.264 121.758 120.570 -0.128 0.000 2.361 252 I HA -0.204 3.965 4.170 -0.000 0.000 0.251 252 I C 2.508 178.565 176.117 -0.099 0.000 1.133 252 I CA 1.161 62.370 61.300 -0.152 0.000 1.413 252 I CB -0.218 37.671 38.000 -0.184 0.000 1.073 252 I HN 0.253 nan 8.210 nan 0.000 0.424 253 K N 0.618 120.984 120.400 -0.056 0.000 2.167 253 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 253 K C 1.419 177.982 176.600 -0.061 0.000 1.052 253 K CA 1.265 57.531 56.287 -0.035 0.000 0.956 253 K CB 0.150 32.646 32.500 -0.006 0.000 0.735 253 K HN 0.237 nan 8.250 nan 0.000 0.451 254 D N 0.377 120.739 120.400 -0.063 0.000 2.213 254 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 254 D C 1.787 178.034 176.300 -0.087 0.000 0.961 254 D CA 0.881 54.843 54.000 -0.063 0.000 0.853 254 D CB 0.188 40.960 40.800 -0.047 0.000 0.967 254 D HN 0.297 nan 8.370 nan 0.000 0.496 255 I N -0.176 120.328 120.570 -0.111 0.000 2.867 255 I HA -0.010 4.159 4.170 -0.000 0.000 0.265 255 I C 1.723 177.725 176.117 -0.191 0.000 1.162 255 I CA 0.597 61.821 61.300 -0.128 0.000 1.471 255 I CB 0.327 38.255 38.000 -0.120 0.000 1.123 255 I HN -0.110 nan 8.210 nan 0.000 0.440 256 L N -0.448 120.612 121.223 -0.272 0.000 2.878 256 L HA 0.426 4.765 4.340 -0.000 0.000 0.253 256 L C 1.502 178.002 176.870 -0.617 0.000 1.135 256 L CA 0.419 54.942 54.840 -0.528 0.000 0.943 256 L CB 0.423 42.053 42.059 -0.716 0.000 1.307 256 L HN 0.326 nan 8.230 nan 0.000 0.545 257 G N 0.251 108.880 108.800 -0.285 0.000 2.168 257 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.263 257 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.263 257 G C 0.122 175.058 174.900 0.060 0.000 0.977 257 G CA 0.108 45.138 45.100 -0.116 0.000 0.659 257 G HN 0.401 nan 8.290 nan 0.000 0.533 258 Y N 1.339 121.660 120.300 0.036 0.000 2.299 258 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 258 Y C 1.341 177.265 175.900 0.040 0.000 1.164 258 Y CA -0.279 57.863 58.100 0.070 0.000 1.234 258 Y CB 1.190 39.724 38.460 0.122 0.000 1.219 258 Y HN 0.230 nan 8.280 nan 0.000 0.497 259 T N -0.612 114.069 114.554 0.212 0.000 2.867 259 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 259 T C -0.173 174.566 174.700 0.067 0.000 1.000 259 T CA -0.814 61.342 62.100 0.094 0.000 1.042 259 T CB 1.640 70.529 68.868 0.034 0.000 0.973 259 T HN 0.707 nan 8.240 nan 0.000 0.465 260 T N -0.791 113.785 114.554 0.037 0.000 2.883 260 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 260 T C -0.639 174.059 174.700 -0.003 0.000 1.117 260 T CA -0.899 61.212 62.100 0.019 0.000 1.006 260 T CB 1.698 70.595 68.868 0.047 0.000 1.191 260 T HN 0.579 nan 8.240 nan 0.000 0.508 261 S N 0.349 116.042 115.700 -0.011 0.000 2.472 261 S HA 0.728 5.197 4.470 -0.000 0.000 0.303 261 S C -0.610 173.992 174.600 0.004 0.000 1.099 261 S CA -0.773 57.429 58.200 0.004 0.000 1.077 261 S CB 0.941 64.152 63.200 0.018 0.000 1.031 261 S HN 1.057 nan 8.310 nan 0.000 0.487 262 C N 2.531 121.845 119.300 0.023 0.000 2.802 262 C HA 0.959 5.419 4.460 -0.000 0.000 0.307 262 C C 0.100 175.112 174.990 0.036 0.000 1.222 262 C CA -0.163 58.861 59.018 0.011 0.000 1.580 262 C CB 0.747 28.491 27.740 0.007 0.000 2.119 262 C HN 0.985 nan 8.230 nan 0.000 0.479 263 G N 3.882 112.701 108.800 0.031 0.000 2.687 263 G HA2 0.688 4.647 3.960 -0.000 0.000 0.301 263 G HA3 0.688 4.647 3.960 -0.000 0.000 0.301 263 G C -1.955 172.944 174.900 -0.000 0.000 1.416 263 G CA -0.336 44.771 45.100 0.011 0.000 1.005 263 G HN 0.701 nan 8.290 nan 0.000 0.509 264 L N 1.855 123.062 121.223 -0.027 0.000 2.346 264 L HA 0.859 5.198 4.340 -0.000 0.000 0.274 264 L C 0.455 177.296 176.870 -0.048 0.000 1.007 264 L CA -0.254 54.579 54.840 -0.012 0.000 0.818 264 L CB 2.132 44.205 42.059 0.022 0.000 1.284 264 L HN 0.923 nan 8.230 nan 0.000 0.424 265 S N -0.703 114.982 115.700 -0.026 0.000 2.660 265 S HA 0.264 4.733 4.470 -0.000 0.000 0.264 265 S C 0.004 174.598 174.600 -0.011 0.000 1.131 265 S CA -0.053 58.124 58.200 -0.038 0.000 0.846 265 S CB 0.650 63.799 63.200 -0.085 0.000 1.151 265 S HN 0.476 nan 8.310 nan 0.000 0.486 266 S N -0.023 115.672 115.700 -0.008 0.000 2.605 266 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 266 S C 0.535 175.132 174.600 -0.006 0.000 0.958 266 S CA 0.384 58.586 58.200 0.003 0.000 0.919 266 S CB -0.921 62.291 63.200 0.019 0.000 0.780 266 S HN 1.581 nan 8.310 nan 0.000 0.507 267 T N -1.740 112.800 114.554 -0.024 0.000 2.952 267 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 267 T C 0.232 174.893 174.700 -0.066 0.000 1.064 267 T CA -0.982 61.088 62.100 -0.050 0.000 1.008 267 T CB 1.878 70.713 68.868 -0.056 0.000 1.078 267 T HN -0.082 nan 8.240 nan 0.000 0.459 268 K N 1.466 121.785 120.400 -0.134 0.000 2.113 268 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 268 K C 1.944 178.497 176.600 -0.078 0.000 1.047 268 K CA 1.833 58.000 56.287 -0.199 0.000 0.928 268 K CB -0.271 31.862 32.500 -0.612 0.000 0.716 268 K HN 0.571 nan 8.250 nan 0.000 0.446 269 N N 0.278 118.917 118.700 -0.101 0.000 2.025 269 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 269 N C 1.600 177.031 175.510 -0.131 0.000 1.044 269 N CA 1.267 54.248 53.050 -0.116 0.000 0.851 269 N CB -0.087 38.267 38.487 -0.223 0.000 1.036 269 N HN -0.096 nan 8.380 nan 0.000 0.422 270 V N -0.128 119.718 119.914 -0.113 0.000 2.490 270 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 270 V C 2.356 178.406 176.094 -0.073 0.000 1.061 270 V CA 1.188 63.446 62.300 -0.070 0.000 1.064 270 V CB -0.644 31.145 31.823 -0.057 0.000 0.670 270 V HN 0.516 nan 8.190 nan 0.000 0.461 271 C N -0.214 119.055 119.300 -0.053 0.000 2.413 271 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 271 C C 2.827 177.741 174.990 -0.127 0.000 1.228 271 C CA 1.406 60.410 59.018 -0.024 0.000 1.731 271 C CB -0.789 27.024 27.740 0.122 0.000 2.042 271 C HN 0.553 nan 8.230 nan 0.000 0.468 272 K N 1.052 121.276 120.400 -0.293 0.000 2.020 272 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 272 K C 1.783 178.245 176.600 -0.230 0.000 1.050 272 K CA 1.731 57.658 56.287 -0.599 0.000 0.929 272 K CB -0.713 31.474 32.500 -0.521 0.000 0.714 272 K HN 0.486 nan 8.250 nan 0.000 0.443 273 L N -0.357 120.790 121.223 -0.126 0.000 2.083 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 273 L C 2.471 179.446 176.870 0.175 0.000 1.083 273 L CA 1.308 56.099 54.840 -0.081 0.000 0.752 273 L CB -0.686 41.074 42.059 -0.498 0.000 0.899 273 L HN 0.301 nan 8.230 nan 0.000 0.433 274 A N 0.322 123.208 122.820 0.111 0.000 1.898 274 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 274 A C 2.488 180.167 177.584 0.158 0.000 1.181 274 A CA 1.873 53.960 52.037 0.084 0.000 0.620 274 A CB -0.656 18.242 19.000 -0.171 0.000 0.819 274 A HN 0.514 nan 8.150 nan 0.000 0.442 275 S N -0.467 115.303 115.700 0.117 0.000 2.515 275 S HA -0.081 4.388 4.470 -0.000 0.000 0.231 275 S C 1.547 176.244 174.600 0.161 0.000 0.987 275 S CA 1.107 59.390 58.200 0.140 0.000 0.936 275 S CB -0.379 62.943 63.200 0.202 0.000 0.766 275 S HN 0.601 nan 8.310 nan 0.000 0.528 276 N N 0.021 118.841 118.700 0.201 0.000 2.322 276 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 276 N C 1.173 176.837 175.510 0.257 0.000 1.088 276 N CA 0.127 53.298 53.050 0.201 0.000 0.885 276 N CB -0.288 38.312 38.487 0.189 0.000 1.013 276 N HN 0.475 nan 8.380 nan 0.000 0.472 277 Y N 1.463 121.903 120.300 0.233 0.000 2.298 277 Y HA -0.101 4.448 4.550 -0.000 0.000 0.287 277 Y C 0.492 176.490 175.900 0.163 0.000 1.164 277 Y CA 1.394 59.646 58.100 0.253 0.000 1.229 277 Y CB 0.181 38.854 38.460 0.355 0.000 0.977 277 Y HN -0.091 nan 8.280 nan 0.000 0.538 278 K N 0.581 121.061 120.400 0.134 0.000 2.550 278 K HA 0.356 4.675 4.320 -0.000 0.000 0.252 278 K C -1.568 175.057 176.600 0.042 0.000 0.943 278 K CA -0.699 55.608 56.287 0.033 0.000 0.806 278 K CB 1.389 33.937 32.500 0.080 0.000 1.289 278 K HN -0.072 nan 8.250 nan 0.000 0.435 279 K N 2.881 123.284 120.400 0.006 0.000 2.433 279 K HA 0.420 4.739 4.320 -0.000 0.000 0.252 279 K C -2.146 174.352 176.600 -0.170 0.000 1.015 279 K CA -1.989 54.245 56.287 -0.089 0.000 0.860 279 K CB 1.465 33.955 32.500 -0.017 0.000 1.359 279 K HN 0.199 nan 8.250 nan 0.000 0.452 280 P HA -0.044 nan 4.420 nan 0.000 0.214 280 P C -0.086 177.046 177.300 -0.280 0.000 1.162 280 P CA 0.979 63.679 63.100 -0.667 0.000 0.871 280 P CB 0.227 31.470 31.700 -0.761 0.000 0.783 281 D N -1.345 118.958 120.400 -0.162 0.000 2.149 281 D HA 0.432 5.071 4.640 -0.000 0.000 0.291 281 D C 0.186 176.466 176.300 -0.032 0.000 1.134 281 D CA 0.790 54.748 54.000 -0.070 0.000 1.056 281 D CB -0.411 40.366 40.800 -0.039 0.000 1.151 281 D HN 0.130 nan 8.370 nan 0.000 0.479 282 A N -0.737 122.084 122.820 0.001 0.000 2.443 282 A HA -0.124 4.195 4.320 -0.000 0.000 0.686 282 A C -0.239 177.372 177.584 0.045 0.000 0.144 282 A CA 0.962 53.018 52.037 0.032 0.000 0.033 282 A CB -1.011 18.014 19.000 0.043 0.000 3.972 282 A HN 0.465 nan 8.150 nan 0.000 0.548 283 Q N 0.813 120.651 119.800 0.063 0.000 2.275 283 Q HA 0.588 4.928 4.340 -0.000 0.000 0.258 283 Q C -0.770 175.273 176.000 0.073 0.000 0.960 283 Q CA -0.038 55.803 55.803 0.063 0.000 0.801 283 Q CB 1.624 30.395 28.738 0.054 0.000 1.302 283 Q HN 1.042 nan 8.270 nan 0.000 0.433 284 T N 4.691 119.288 114.554 0.072 0.000 2.837 284 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 284 T C -0.018 174.653 174.700 -0.047 0.000 0.984 284 T CA -0.298 61.827 62.100 0.043 0.000 1.049 284 T CB 0.543 69.457 68.868 0.076 0.000 0.947 284 T HN 0.483 nan 8.240 nan 0.000 0.472 285 I N 2.428 122.950 120.570 -0.080 0.000 2.433 285 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 285 I C -0.666 175.321 176.117 -0.216 0.000 1.001 285 I CA -1.103 60.131 61.300 -0.109 0.000 1.119 285 I CB 1.979 39.946 38.000 -0.055 0.000 1.289 285 I HN 0.262 nan 8.210 nan 0.000 0.438 286 V N 6.664 126.424 119.914 -0.257 0.000 2.325 286 V HA 0.265 4.384 4.120 -0.000 0.000 0.280 286 V C 0.251 176.258 176.094 -0.146 0.000 1.016 286 V CA -0.943 61.165 62.300 -0.321 0.000 0.818 286 V CB 0.931 32.387 31.823 -0.613 0.000 1.019 286 V HN 0.657 nan 8.190 nan 0.000 0.434 287 K N 2.636 122.981 120.400 -0.091 0.000 2.276 287 K HA 0.174 4.493 4.320 -0.000 0.000 0.259 287 K C 0.920 177.526 176.600 0.010 0.000 1.001 287 K CA -0.085 56.188 56.287 -0.022 0.000 0.927 287 K CB 1.080 33.562 32.500 -0.031 0.000 0.969 287 K HN 0.539 nan 8.250 nan 0.000 0.490 288 N N 1.150 119.877 118.700 0.045 0.000 2.120 288 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 288 N C 0.601 176.150 175.510 0.064 0.000 1.024 288 N CA 1.001 54.089 53.050 0.064 0.000 0.852 288 N CB 0.082 38.636 38.487 0.110 0.000 1.003 288 N HN 0.457 nan 8.380 nan 0.000 0.424 289 D N -0.313 120.123 120.400 0.061 0.000 2.392 289 D HA -0.022 4.618 4.640 -0.000 0.000 0.228 289 D C 0.732 177.068 176.300 0.060 0.000 1.003 289 D CA 0.604 54.636 54.000 0.053 0.000 0.917 289 D CB -0.054 40.770 40.800 0.040 0.000 0.890 289 D HN 0.401 nan 8.370 nan 0.000 0.532 290 C N -0.357 118.987 119.300 0.073 0.000 3.183 290 C HA 0.257 4.717 4.460 -0.000 0.000 0.285 290 C C 2.529 177.633 174.990 0.191 0.000 1.313 290 C CA -0.550 58.548 59.018 0.134 0.000 1.711 290 C CB -0.532 27.295 27.740 0.145 0.000 2.135 290 C HN 0.319 nan 8.230 nan 0.000 0.651 291 L N 0.821 122.121 121.223 0.129 0.000 1.978 291 L HA -0.254 4.085 4.340 -0.000 0.000 0.218 291 L C 2.497 179.486 176.870 0.198 0.000 1.075 291 L CA 1.871 56.802 54.840 0.153 0.000 0.767 291 L CB -0.640 41.474 42.059 0.092 0.000 0.890 291 L HN 0.375 nan 8.230 nan 0.000 0.434 292 L N -0.780 120.529 121.223 0.144 0.000 2.017 292 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 292 L C 2.353 179.327 176.870 0.173 0.000 1.073 292 L CA 1.220 56.138 54.840 0.129 0.000 0.745 292 L CB -0.817 41.292 42.059 0.083 0.000 0.894 292 L HN 0.347 nan 8.230 nan 0.000 0.432 293 D N -0.163 120.364 120.400 0.213 0.000 2.149 293 D HA -0.234 4.405 4.640 -0.000 0.000 0.198 293 D C 1.945 178.526 176.300 0.468 0.000 0.990 293 D CA 1.471 55.639 54.000 0.280 0.000 0.839 293 D CB -0.136 40.819 40.800 0.258 0.000 0.948 293 D HN 0.263 nan 8.370 nan 0.000 0.460 294 F N 1.255 121.369 119.950 0.273 0.000 2.187 294 F HA -0.074 4.452 4.527 -0.000 0.000 0.295 294 F C 2.021 177.876 175.800 0.092 0.000 1.091 294 F CA 0.554 58.542 58.000 -0.020 0.000 1.308 294 F CB -0.112 38.677 39.000 -0.350 0.000 1.030 294 F HN -0.173 nan 8.300 nan 0.000 0.487 295 L N 0.109 121.364 121.223 0.054 0.000 2.141 295 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 295 L C 0.944 177.860 176.870 0.076 0.000 1.094 295 L CA 1.572 56.429 54.840 0.029 0.000 0.763 295 L CB -1.269 40.858 42.059 0.114 0.000 0.908 295 L HN 0.173 nan 8.230 nan 0.000 0.437 296 D N -1.443 119.007 120.400 0.083 0.000 2.388 296 D HA 0.023 4.663 4.640 -0.000 0.000 0.221 296 D C 1.910 178.249 176.300 0.064 0.000 1.133 296 D CA 0.189 54.227 54.000 0.064 0.000 0.831 296 D CB -0.053 40.786 40.800 0.065 0.000 0.962 296 D HN 0.409 nan 8.370 nan 0.000 0.502 297 C N -0.370 118.971 119.300 0.069 0.000 2.430 297 C HA 0.282 4.742 4.460 -0.000 0.000 0.288 297 C C 1.775 176.772 174.990 0.012 0.000 1.448 297 C CA 0.391 59.480 59.018 0.118 0.000 1.784 297 C CB -1.153 26.714 27.740 0.212 0.000 1.776 297 C HN 0.438 nan 8.230 nan 0.000 0.547 298 G N 0.272 109.032 108.800 -0.067 0.000 2.140 298 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.211 298 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.211 298 G C 0.478 175.268 174.900 -0.183 0.000 1.013 298 G CA 0.456 45.503 45.100 -0.088 0.000 0.705 298 G HN 0.619 nan 8.290 nan 0.000 0.508 299 K N -1.376 118.796 120.400 -0.381 0.000 2.544 299 K HA 0.315 4.635 4.320 -0.000 0.000 0.213 299 K C 0.169 176.424 176.600 -0.575 0.000 1.392 299 K CA -0.011 55.951 56.287 -0.543 0.000 0.980 299 K CB 0.759 32.787 32.500 -0.788 0.000 1.177 299 K HN 0.312 nan 8.250 nan 0.000 0.570 300 F N 1.905 121.779 119.950 -0.126 0.000 2.450 300 F HA 0.373 4.900 4.527 -0.000 0.000 0.332 300 F C 0.502 176.201 175.800 -0.169 0.000 1.093 300 F CA -0.982 56.927 58.000 -0.150 0.000 1.003 300 F CB 1.352 40.229 39.000 -0.205 0.000 1.151 300 F HN -0.258 nan 8.300 nan 0.000 0.474 301 E N 1.255 121.452 120.200 -0.004 0.000 2.410 301 E HA 0.227 4.577 4.350 -0.000 0.000 0.269 301 E C 0.645 177.063 176.600 -0.304 0.000 0.937 301 E CA -0.763 55.566 56.400 -0.119 0.000 0.793 301 E CB 2.342 32.005 29.700 -0.063 0.000 1.314 301 E HN 0.590 nan 8.360 nan 0.000 0.447 302 I N 1.636 122.012 120.570 -0.325 0.000 2.236 302 I HA -0.276 3.894 4.170 -0.000 0.000 0.249 302 I C 1.882 177.821 176.117 -0.296 0.000 1.102 302 I CA 2.443 63.478 61.300 -0.441 0.000 1.365 302 I CB -0.424 37.459 38.000 -0.195 0.000 1.051 302 I HN 0.651 nan 8.210 nan 0.000 0.420 303 T N -3.303 111.172 114.554 -0.132 0.000 3.215 303 T HA 0.089 4.439 4.350 -0.000 0.000 0.254 303 T C 1.531 176.244 174.700 0.021 0.000 1.149 303 T CA 0.869 62.953 62.100 -0.027 0.000 1.042 303 T CB -0.537 68.331 68.868 0.000 0.000 0.966 303 T HN 0.287 nan 8.240 nan 0.000 0.534 304 S N -0.046 115.640 115.700 -0.024 0.000 2.517 304 S HA 0.365 4.834 4.470 -0.000 0.000 0.214 304 S C 0.355 175.107 174.600 0.253 0.000 0.991 304 S CA -0.621 57.641 58.200 0.104 0.000 0.906 304 S CB -0.173 63.109 63.200 0.137 0.000 0.789 304 S HN 0.599 nan 8.310 nan 0.000 0.513 305 F N 0.907 120.916 119.950 0.099 0.000 2.480 305 F HA 0.088 4.615 4.527 -0.000 0.000 0.319 305 F C 0.782 176.733 175.800 0.252 0.000 1.230 305 F CA -1.090 56.986 58.000 0.126 0.000 1.285 305 F CB 0.383 39.437 39.000 0.089 0.000 1.208 305 F HN 0.259 nan 8.300 nan 0.000 0.579 306 W N 2.122 123.538 121.300 0.194 0.000 2.218 306 W HA 0.123 4.783 4.660 -0.001 0.000 0.326 306 W C 0.934 177.526 176.519 0.121 0.000 1.276 306 W CA 0.345 57.760 57.345 0.117 0.000 1.210 306 W CB 0.806 30.308 29.460 0.069 0.000 1.143 306 W HN 0.841 nan 8.180 nan 0.000 0.563 307 T N 1.103 115.488 114.554 -0.282 0.000 9.266 307 T HA -0.342 4.008 4.350 -0.000 0.000 0.342 307 T C 0.088 174.737 174.700 -0.086 0.000 1.919 307 T CA 1.450 63.345 62.100 -0.341 0.000 2.973 307 T CB -1.507 67.183 68.868 -0.297 0.000 2.373 307 T HN 0.369 nan 8.240 nan 0.000 1.071 308 L N 1.615 122.874 121.223 0.059 0.000 2.872 308 L HA 0.675 5.015 4.340 -0.000 0.000 0.245 308 L C 1.919 178.838 176.870 0.081 0.000 1.211 308 L CA 0.894 55.780 54.840 0.077 0.000 1.013 308 L CB 0.514 42.656 42.059 0.137 0.000 1.326 308 L HN 0.567 nan 8.230 nan 0.000 0.525 309 G N -1.414 107.435 108.800 0.082 0.000 3.337 309 G HA2 0.435 4.395 3.960 -0.000 0.000 0.246 309 G HA3 0.435 4.395 3.960 -0.000 0.000 0.246 309 G C 0.591 175.521 174.900 0.050 0.000 1.131 309 G CA 0.445 45.599 45.100 0.090 0.000 0.773 309 G HN 0.396 nan 8.290 nan 0.000 0.544 310 G N -0.431 108.382 108.800 0.021 0.000 3.119 310 G HA2 0.400 4.360 3.960 -0.000 0.000 0.206 310 G HA3 0.400 4.360 3.960 -0.000 0.000 0.206 310 G C 1.380 176.287 174.900 0.011 0.000 1.313 310 G CA 0.396 45.502 45.100 0.009 0.000 1.010 310 G HN 0.455 nan 8.290 nan 0.000 0.578 311 V N -1.358 118.561 119.914 0.008 0.000 2.469 311 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 311 V C 2.543 178.648 176.094 0.018 0.000 1.064 311 V CA 2.097 64.405 62.300 0.013 0.000 1.066 311 V CB -0.894 30.936 31.823 0.011 0.000 0.667 311 V HN 0.417 nan 8.190 nan 0.000 0.461 312 L N 2.458 123.687 121.223 0.011 0.000 2.093 312 L HA 0.198 4.537 4.340 -0.000 0.000 0.208 312 L C 2.421 179.302 176.870 0.018 0.000 1.085 312 L CA 2.206 57.055 54.840 0.014 0.000 0.755 312 L CB -1.430 40.630 42.059 0.001 0.000 0.904 312 L HN 0.327 nan 8.230 nan 0.000 0.435 313 G N -0.430 108.381 108.800 0.018 0.000 2.480 313 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 313 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 313 G C 1.652 176.566 174.900 0.023 0.000 1.200 313 G CA 0.900 46.014 45.100 0.022 0.000 0.782 313 G HN 0.427 nan 8.290 nan 0.000 0.554 314 K N 0.271 120.686 120.400 0.025 0.000 2.103 314 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 314 K C 2.363 178.986 176.600 0.038 0.000 1.048 314 K CA 1.257 57.562 56.287 0.030 0.000 0.930 314 K CB -0.137 32.379 32.500 0.027 0.000 0.716 314 K HN 0.504 nan 8.250 nan 0.000 0.444 315 E N 1.314 121.537 120.200 0.038 0.000 2.051 315 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 315 E C 2.005 178.629 176.600 0.039 0.000 0.991 315 E CA 0.811 57.240 56.400 0.049 0.000 0.799 315 E CB 0.000 29.736 29.700 0.060 0.000 0.748 315 E HN 0.223 nan 8.360 nan 0.000 0.449 316 L N 0.819 122.059 121.223 0.028 0.000 2.079 316 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 316 L C 2.498 179.387 176.870 0.031 0.000 1.081 316 L CA 0.929 55.783 54.840 0.023 0.000 0.752 316 L CB -0.383 41.687 42.059 0.017 0.000 0.896 316 L HN 0.300 nan 8.230 nan 0.000 0.433 317 I N -0.351 120.236 120.570 0.030 0.000 2.423 317 I HA -0.287 3.882 4.170 -0.000 0.000 0.254 317 I C 2.062 178.199 176.117 0.034 0.000 1.151 317 I CA 1.152 62.468 61.300 0.027 0.000 1.421 317 I CB -0.271 37.761 38.000 0.054 0.000 1.079 317 I HN 0.330 nan 8.210 nan 0.000 0.431 318 D N 0.169 120.598 120.400 0.048 0.000 2.269 318 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 318 D C 2.239 178.571 176.300 0.053 0.000 0.962 318 D CA 0.793 54.825 54.000 0.053 0.000 0.884 318 D CB 0.166 41.002 40.800 0.059 0.000 1.023 318 D HN 0.012 nan 8.370 nan 0.000 0.484 319 V N 1.211 121.145 119.914 0.034 0.000 2.255 319 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 319 V C 2.626 178.806 176.094 0.143 0.000 1.051 319 V CA 1.348 63.650 62.300 0.003 0.000 1.018 319 V CB -0.538 31.241 31.823 -0.073 0.000 0.641 319 V HN 0.253 nan 8.190 nan 0.000 0.445 320 L N -0.447 120.889 121.223 0.188 0.000 2.478 320 L HA 0.061 4.400 4.340 -0.000 0.000 0.223 320 L C 0.862 177.901 176.870 0.280 0.000 1.140 320 L CA 0.762 55.817 54.840 0.358 0.000 0.842 320 L CB -0.563 41.628 42.059 0.220 0.000 0.953 320 L HN 0.489 nan 8.230 nan 0.000 0.452 321 D N 0.804 121.287 120.400 0.137 0.000 2.828 321 D HA -0.177 4.462 4.640 -0.000 0.000 0.241 321 D C -0.454 175.765 176.300 -0.135 0.000 1.142 321 D CA 0.352 54.374 54.000 0.036 0.000 0.755 321 D CB -0.797 40.075 40.800 0.119 0.000 1.014 321 D HN 0.121 nan 8.370 nan 0.000 0.420 322 L N 0.929 122.035 121.223 -0.195 0.000 2.357 322 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 322 L C -1.124 175.506 176.870 -0.400 0.000 1.080 322 L CA -1.874 52.730 54.840 -0.394 0.000 0.803 322 L CB 0.644 42.563 42.059 -0.234 0.000 1.174 322 L HN 0.109 nan 8.230 nan 0.000 0.443 323 P HA -0.026 nan 4.420 nan 0.000 0.272 323 P C -0.440 176.672 177.300 -0.314 0.000 1.254 323 P CA -0.134 62.748 63.100 -0.363 0.000 0.795 323 P CB 0.535 32.119 31.700 -0.194 0.000 1.022 324 H N -0.826 118.210 119.070 -0.056 0.000 2.537 324 H HA 0.382 4.937 4.556 -0.001 0.000 0.295 324 H C 0.168 175.471 175.328 -0.041 0.000 1.054 324 H CA 0.224 56.245 56.048 -0.045 0.000 1.156 324 H CB 0.087 29.830 29.762 -0.033 0.000 1.468 324 H HN 0.542 nan 8.280 nan 0.000 0.551 325 E N 0.321 120.537 120.200 0.026 0.000 2.537 325 E HA 0.120 4.470 4.350 -0.000 0.000 0.301 325 E C -0.959 175.633 176.600 -0.012 0.000 0.990 325 E CA -0.566 55.838 56.400 0.007 0.000 0.828 325 E CB 0.729 30.437 29.700 0.014 0.000 1.243 325 E HN 0.108 nan 8.360 nan 0.000 0.414 326 N N 1.711 120.402 118.700 -0.015 0.000 2.738 326 N HA -0.217 4.522 4.740 -0.000 0.000 0.249 326 N C 0.324 175.834 175.510 0.001 0.000 1.047 326 N CA 1.178 54.225 53.050 -0.006 0.000 0.707 326 N CB -0.881 37.609 38.487 0.005 0.000 0.937 326 N HN 0.461 nan 8.380 nan 0.000 0.545 327 S N -1.625 114.057 115.700 -0.030 0.000 2.489 327 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 327 S C 1.597 176.199 174.600 0.002 0.000 0.995 327 S CA 0.362 58.535 58.200 -0.046 0.000 0.934 327 S CB 0.098 63.243 63.200 -0.091 0.000 0.771 327 S HN 0.486 nan 8.310 nan 0.000 0.522 328 I N 1.700 122.258 120.570 -0.019 0.000 2.233 328 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 328 I C 2.717 178.870 176.117 0.059 0.000 1.093 328 I CA 1.276 62.574 61.300 -0.003 0.000 1.380 328 I CB -0.362 37.613 38.000 -0.043 0.000 1.067 328 I HN 0.277 nan 8.210 nan 0.000 0.413 329 K N 0.500 120.930 120.400 0.049 0.000 2.097 329 K HA -0.277 4.043 4.320 -0.000 0.000 0.206 329 K C 2.439 179.063 176.600 0.041 0.000 1.049 329 K CA 1.423 57.734 56.287 0.040 0.000 0.933 329 K CB -0.278 32.237 32.500 0.025 0.000 0.717 329 K HN 0.365 nan 8.250 nan 0.000 0.442 330 H N 1.159 120.202 119.070 -0.046 0.000 2.352 330 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 330 H C 1.875 177.151 175.328 -0.087 0.000 1.097 330 H CA 1.988 57.980 56.048 -0.093 0.000 1.311 330 H CB -0.105 29.597 29.762 -0.100 0.000 1.377 330 H HN 0.252 nan 8.280 nan 0.000 0.504 331 I N 0.293 121.026 120.570 0.272 0.000 2.567 331 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 331 I C 2.772 179.049 176.117 0.267 0.000 1.184 331 I CA 0.749 62.279 61.300 0.384 0.000 1.451 331 I CB -0.192 38.017 38.000 0.349 0.000 1.089 331 I HN 0.181 nan 8.210 nan 0.000 0.441 332 R N 0.494 121.055 120.500 0.102 0.000 2.066 332 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 332 R C 2.198 178.496 176.300 -0.002 0.000 1.122 332 R CA 0.870 56.999 56.100 0.049 0.000 0.974 332 R CB -0.048 30.254 30.300 0.003 0.000 0.871 332 R HN 0.323 nan 8.270 nan 0.000 0.435 333 E N 0.153 120.290 120.200 -0.104 0.000 2.072 333 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 333 E C 1.964 178.375 176.600 -0.314 0.000 0.982 333 E CA 1.318 57.608 56.400 -0.184 0.000 0.803 333 E CB -0.402 29.166 29.700 -0.220 0.000 0.755 333 E HN 0.219 nan 8.360 nan 0.000 0.453 334 T N 0.152 114.365 114.554 -0.568 0.000 2.788 334 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 334 T C 0.417 174.565 174.700 -0.921 0.000 1.044 334 T CA 0.903 62.420 62.100 -0.972 0.000 1.139 334 T CB -0.007 67.850 68.868 -1.686 0.000 0.867 334 T HN 0.224 nan 8.240 nan 0.000 0.454 335 W N 2.505 123.779 121.300 -0.043 0.000 2.104 335 W HA 0.305 4.965 4.660 -0.000 0.000 0.291 335 W C -2.996 173.609 176.519 0.144 0.000 0.936 335 W CA -2.425 54.941 57.345 0.034 0.000 1.856 335 W CB 0.214 29.709 29.460 0.059 0.000 2.036 335 W HN 0.044 nan 8.180 nan 0.000 0.393 336 P HA 0.297 nan 4.420 nan 0.000 0.238 336 P C -0.100 177.318 177.300 0.197 0.000 1.758 336 P CA 0.258 63.481 63.100 0.205 0.000 1.142 336 P CB 1.679 33.422 31.700 0.070 0.000 1.722 337 D N 1.721 122.289 120.400 0.280 0.000 1.367 337 D HA -0.023 4.617 4.640 -0.000 0.000 0.758 337 D C -0.244 176.102 176.300 0.077 0.000 0.713 337 D CA 0.712 54.806 54.000 0.158 0.000 1.249 337 D CB -0.146 40.703 40.800 0.082 0.000 1.531 337 D HN 0.500 nan 8.370 nan 0.000 0.449 338 N N -0.671 117.929 118.700 -0.167 0.000 3.265 338 N HA 0.514 5.253 4.740 -0.000 0.000 0.235 338 N C 0.305 175.213 175.510 -1.003 0.000 1.343 338 N CA -0.040 52.616 53.050 -0.657 0.000 0.904 338 N CB 0.877 39.193 38.487 -0.285 0.000 1.492 338 N HN -0.056 nan 8.380 nan 0.000 0.504 339 A N 0.780 122.822 122.820 -1.295 0.000 1.948 339 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 339 A C 2.051 179.413 177.584 -0.369 0.000 1.177 339 A CA 2.297 53.885 52.037 -0.749 0.000 0.636 339 A CB -1.748 17.006 19.000 -0.410 0.000 0.815 339 A HN 0.943 nan 8.150 nan 0.000 0.449 340 G N -0.557 108.072 108.800 -0.285 0.000 2.556 340 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 340 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 340 G C 1.529 176.354 174.900 -0.124 0.000 1.156 340 G CA 1.207 46.211 45.100 -0.161 0.000 0.766 340 G HN 0.692 nan 8.290 nan 0.000 0.583 341 Q N -0.655 119.091 119.800 -0.090 0.000 2.197 341 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 341 Q C 2.457 178.373 176.000 -0.141 0.000 0.984 341 Q CA 1.156 56.983 55.803 0.039 0.000 0.869 341 Q CB -0.222 28.649 28.738 0.222 0.000 0.906 341 Q HN 0.476 nan 8.270 nan 0.000 0.426 342 L N 0.717 121.694 121.223 -0.410 0.000 2.209 342 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 342 L C 2.117 178.753 176.870 -0.389 0.000 1.094 342 L CA 1.508 55.859 54.840 -0.816 0.000 0.790 342 L CB -0.306 41.332 42.059 -0.702 0.000 0.932 342 L HN -0.065 nan 8.230 nan 0.000 0.447 343 K N 0.160 120.421 120.400 -0.232 0.000 2.009 343 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 343 K C 1.827 178.372 176.600 -0.092 0.000 1.049 343 K CA 1.687 57.890 56.287 -0.141 0.000 0.929 343 K CB -0.149 32.285 32.500 -0.111 0.000 0.714 343 K HN 0.366 nan 8.250 nan 0.000 0.440 344 E N -0.222 119.945 120.200 -0.055 0.000 2.160 344 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 344 E C 1.869 178.488 176.600 0.031 0.000 0.991 344 E CA 0.784 57.182 56.400 -0.003 0.000 0.810 344 E CB -0.371 29.351 29.700 0.037 0.000 0.742 344 E HN 0.334 nan 8.360 nan 0.000 0.466 345 F N 0.965 120.855 119.950 -0.101 0.000 2.293 345 F HA -0.020 4.506 4.527 -0.001 0.000 0.297 345 F C 2.075 177.817 175.800 -0.097 0.000 1.089 345 F CA 0.645 58.620 58.000 -0.041 0.000 1.377 345 F CB -0.026 38.977 39.000 0.006 0.000 1.051 345 F HN -0.100 nan 8.300 nan 0.000 0.511 346 L N -0.158 121.021 121.223 -0.073 0.000 2.083 346 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 346 L C 2.142 178.895 176.870 -0.196 0.000 1.083 346 L CA 1.263 56.014 54.840 -0.148 0.000 0.752 346 L CB -0.843 41.145 42.059 -0.119 0.000 0.899 346 L HN 0.101 nan 8.230 nan 0.000 0.433 347 D N 0.670 120.982 120.400 -0.146 0.000 2.078 347 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 347 D C 2.244 178.450 176.300 -0.156 0.000 0.990 347 D CA 1.661 55.589 54.000 -0.120 0.000 0.827 347 D CB -0.186 40.568 40.800 -0.077 0.000 0.975 347 D HN 0.303 nan 8.370 nan 0.000 0.451 348 A N 1.286 123.993 122.820 -0.190 0.000 1.997 348 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 348 A C 2.075 179.502 177.584 -0.262 0.000 1.172 348 A CA 1.579 53.490 52.037 -0.209 0.000 0.645 348 A CB -0.284 18.570 19.000 -0.243 0.000 0.813 348 A HN 0.036 nan 8.150 nan 0.000 0.454 349 K N -0.403 119.776 120.400 -0.368 0.000 2.076 349 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 349 K C 2.084 178.487 176.600 -0.330 0.000 1.051 349 K CA 1.437 57.502 56.287 -0.370 0.000 0.949 349 K CB -1.024 31.209 32.500 -0.445 0.000 0.726 349 K HN 0.588 nan 8.250 nan 0.000 0.443 350 V N -0.401 119.326 119.914 -0.311 0.000 2.688 350 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 350 V C 0.996 177.138 176.094 0.080 0.000 1.084 350 V CA 1.451 63.630 62.300 -0.201 0.000 1.103 350 V CB -0.624 31.168 31.823 -0.051 0.000 0.688 350 V HN 0.107 nan 8.190 nan 0.000 0.480 351 K N 0.343 120.739 120.400 -0.007 0.000 3.109 351 K HA 0.356 4.675 4.320 -0.000 0.000 0.214 351 K C 0.312 176.918 176.600 0.010 0.000 1.196 351 K CA -0.251 56.052 56.287 0.026 0.000 1.115 351 K CB 0.713 33.210 32.500 -0.005 0.000 1.103 351 K HN 0.518 nan 8.250 nan 0.000 0.467 352 Q N -0.684 119.135 119.800 0.033 0.000 2.514 352 Q HA 0.302 4.642 4.340 -0.000 0.000 0.169 352 Q C 0.816 176.846 176.000 0.051 0.000 1.027 352 Q CA 0.212 56.025 55.803 0.016 0.000 0.988 352 Q CB 0.905 29.637 28.738 -0.010 0.000 2.123 352 Q HN 0.026 nan 8.270 nan 0.000 0.480 353 S N -0.520 115.207 115.700 0.045 0.000 2.539 353 S HA 0.168 4.638 4.470 -0.000 0.000 0.226 353 S C -0.684 173.948 174.600 0.053 0.000 1.054 353 S CA 0.049 58.273 58.200 0.040 0.000 0.910 353 S CB 0.412 63.626 63.200 0.023 0.000 0.818 353 S HN 0.471 nan 8.310 nan 0.000 0.490 354 D N 1.265 121.708 120.400 0.072 0.000 3.133 354 D HA 0.371 5.010 4.640 -0.000 0.000 0.288 354 D C -1.028 175.368 176.300 0.159 0.000 1.346 354 D CA -0.053 53.995 54.000 0.081 0.000 0.934 354 D CB 0.117 40.953 40.800 0.062 0.000 1.042 354 D HN 0.319 nan 8.370 nan 0.000 0.506 355 Y N 0.410 120.703 120.300 -0.012 0.000 2.376 355 Y HA 0.332 4.882 4.550 -0.001 0.000 0.321 355 Y C -2.026 173.866 175.900 -0.014 0.000 1.189 355 Y CA -0.997 57.095 58.100 -0.013 0.000 1.069 355 Y CB 1.399 39.847 38.460 -0.020 0.000 1.292 355 Y HN -0.188 nan 8.280 nan 0.000 0.430 356 D N 4.601 124.630 120.400 -0.620 0.000 2.787 356 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 356 D C 0.381 176.298 176.300 -0.637 0.000 1.150 356 D CA -0.737 52.944 54.000 -0.532 0.000 0.864 356 D CB 1.789 42.447 40.800 -0.236 0.000 1.481 356 D HN 0.575 nan 8.370 nan 0.000 0.509 357 R N 0.887 121.072 120.500 -0.525 0.000 2.261 357 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 357 R C 1.341 177.526 176.300 -0.191 0.000 1.141 357 R CA 0.777 56.685 56.100 -0.321 0.000 1.001 357 R CB -0.166 30.035 30.300 -0.166 0.000 0.866 357 R HN 0.340 nan 8.270 nan 0.000 0.468 358 S N 0.370 115.963 115.700 -0.178 0.000 2.392 358 S HA -0.156 4.313 4.470 -0.000 0.000 0.225 358 S C 1.615 176.163 174.600 -0.087 0.000 1.041 358 S CA 2.061 60.196 58.200 -0.109 0.000 1.100 358 S CB -0.322 62.820 63.200 -0.097 0.000 1.029 358 S HN 0.553 nan 8.310 nan 0.000 0.424 359 T N -0.488 114.011 114.554 -0.093 0.000 3.273 359 T HA 0.547 4.897 4.350 -0.000 0.000 0.242 359 T C -0.326 174.355 174.700 -0.032 0.000 1.228 359 T CA -0.445 61.626 62.100 -0.049 0.000 1.173 359 T CB 0.298 69.147 68.868 -0.031 0.000 1.134 359 T HN 0.141 nan 8.240 nan 0.000 0.635 360 S N 0.866 116.545 115.700 -0.036 0.000 2.536 360 S HA 0.520 4.990 4.470 -0.000 0.000 0.298 360 S C 0.157 174.789 174.600 0.052 0.000 1.083 360 S CA -0.862 57.364 58.200 0.043 0.000 0.995 360 S CB 1.032 64.248 63.200 0.027 0.000 1.058 360 S HN 0.450 nan 8.310 nan 0.000 0.488 361 N N 2.755 121.503 118.700 0.081 0.000 2.235 361 N HA 0.302 5.042 4.740 -0.000 0.000 0.231 361 N C -0.889 174.652 175.510 0.052 0.000 1.177 361 N CA 0.139 53.217 53.050 0.048 0.000 0.874 361 N CB 0.493 38.999 38.487 0.032 0.000 1.097 361 N HN 0.543 nan 8.380 nan 0.000 0.518 362 I N 0.465 121.089 120.570 0.091 0.000 2.406 362 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 362 I C -0.287 175.878 176.117 0.081 0.000 0.999 362 I CA -0.745 60.598 61.300 0.072 0.000 1.124 362 I CB 2.219 40.255 38.000 0.060 0.000 1.289 362 I HN -0.204 nan 8.210 nan 0.000 0.441 363 D N 9.168 129.593 120.400 0.041 0.000 2.456 363 D HA 0.183 4.822 4.640 -0.000 0.000 0.219 363 D C -1.597 174.718 176.300 0.026 0.000 1.126 363 D CA -1.869 52.152 54.000 0.035 0.000 0.890 363 D CB 1.487 42.298 40.800 0.018 0.000 1.025 363 D HN 0.281 nan 8.370 nan 0.000 0.511 364 P HA -0.135 nan 4.420 nan 0.000 0.234 364 P C 1.143 178.447 177.300 0.006 0.000 1.162 364 P CA 0.161 63.273 63.100 0.021 0.000 0.759 364 P CB 0.406 32.136 31.700 0.051 0.000 0.813 365 L N -1.127 120.101 121.223 0.008 0.000 2.607 365 L HA 0.220 4.560 4.340 -0.000 0.000 0.228 365 L C 0.920 177.788 176.870 -0.002 0.000 1.123 365 L CA 0.946 55.787 54.840 0.002 0.000 0.890 365 L CB -0.321 41.741 42.059 0.005 0.000 1.103 365 L HN -0.255 nan 8.230 nan 0.000 0.468 366 K N -1.526 118.871 120.400 -0.004 0.000 3.257 366 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 366 K C 1.056 177.647 176.600 -0.016 0.000 1.089 366 K CA 0.665 56.948 56.287 -0.007 0.000 0.959 366 K CB 0.479 32.979 32.500 0.000 0.000 0.719 366 K HN 0.173 nan 8.250 nan 0.000 0.446 367 T N -2.647 111.892 114.554 -0.026 0.000 3.072 367 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 367 T C 1.921 176.590 174.700 -0.051 0.000 1.127 367 T CA 0.854 62.928 62.100 -0.044 0.000 1.107 367 T CB 0.052 68.885 68.868 -0.058 0.000 0.910 367 T HN 0.177 nan 8.240 nan 0.000 0.513 368 A N 2.218 125.015 122.820 -0.039 0.000 1.933 368 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 368 A C 2.156 179.721 177.584 -0.031 0.000 1.175 368 A CA 1.624 53.637 52.037 -0.041 0.000 0.628 368 A CB -0.596 18.387 19.000 -0.029 0.000 0.814 368 A HN 0.450 nan 8.150 nan 0.000 0.444 369 D N -0.643 119.748 120.400 -0.015 0.000 2.137 369 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 369 D C 1.803 178.094 176.300 -0.016 0.000 0.970 369 D CA 0.937 54.939 54.000 0.003 0.000 0.837 369 D CB -0.406 40.406 40.800 0.020 0.000 0.981 369 D HN 0.334 nan 8.370 nan 0.000 0.475 370 L N 0.722 121.924 121.223 -0.035 0.000 2.191 370 L HA -0.035 4.304 4.340 -0.000 0.000 0.212 370 L C 1.908 178.733 176.870 -0.074 0.000 1.103 370 L CA 1.310 56.115 54.840 -0.058 0.000 0.769 370 L CB -0.499 41.528 42.059 -0.053 0.000 0.908 370 L HN -0.050 nan 8.230 nan 0.000 0.438 371 A N -0.802 121.976 122.820 -0.071 0.000 1.872 371 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 371 A C 2.318 179.894 177.584 -0.013 0.000 1.187 371 A CA 1.308 53.295 52.037 -0.084 0.000 0.614 371 A CB -0.681 18.245 19.000 -0.124 0.000 0.826 371 A HN 0.559 nan 8.150 nan 0.000 0.442 372 E N -0.007 120.193 120.200 -0.000 0.000 2.160 372 E HA -0.251 4.098 4.350 -0.000 0.000 0.195 372 E C 2.014 178.656 176.600 0.070 0.000 0.991 372 E CA 1.541 57.988 56.400 0.079 0.000 0.810 372 E CB -0.103 29.644 29.700 0.077 0.000 0.742 372 E HN 0.616 nan 8.360 nan 0.000 0.466 373 K N 0.394 120.744 120.400 -0.085 0.000 1.984 373 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 373 K C 2.299 178.727 176.600 -0.287 0.000 1.046 373 K CA 1.290 57.323 56.287 -0.423 0.000 0.934 373 K CB -0.163 32.057 32.500 -0.467 0.000 0.717 373 K HN 0.165 nan 8.250 nan 0.000 0.438 374 L N 0.402 121.558 121.223 -0.111 0.000 2.131 374 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 374 L C 2.453 179.378 176.870 0.091 0.000 1.092 374 L CA 0.915 55.756 54.840 0.002 0.000 0.759 374 L CB -0.420 41.642 42.059 0.006 0.000 0.903 374 L HN 0.241 nan 8.230 nan 0.000 0.435 375 F N 1.022 120.953 119.950 -0.032 0.000 2.102 375 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 375 F C 2.438 178.268 175.800 0.051 0.000 1.105 375 F CA 1.669 59.683 58.000 0.024 0.000 1.239 375 F CB -0.095 38.911 39.000 0.010 0.000 0.991 375 F HN -0.118 nan 8.300 nan 0.000 0.474 376 K N -0.084 120.333 120.400 0.028 0.000 2.116 376 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 376 K C 2.160 178.747 176.600 -0.022 0.000 1.052 376 K CA 1.178 57.456 56.287 -0.014 0.000 0.952 376 K CB -0.318 32.284 32.500 0.171 0.000 0.729 376 K HN 0.308 nan 8.250 nan 0.000 0.446 377 L N 1.411 122.614 121.223 -0.034 0.000 1.989 377 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 377 L C 2.667 179.616 176.870 0.132 0.000 1.071 377 L CA 1.753 56.553 54.840 -0.067 0.000 0.749 377 L CB -0.721 41.304 42.059 -0.056 0.000 0.890 377 L HN 0.284 nan 8.230 nan 0.000 0.431 378 S N -0.588 115.230 115.700 0.196 0.000 2.419 378 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 378 S C 2.002 176.646 174.600 0.074 0.000 1.016 378 S CA 0.967 59.281 58.200 0.190 0.000 0.974 378 S CB -0.355 62.912 63.200 0.112 0.000 0.786 378 S HN 0.366 nan 8.310 nan 0.000 0.492 379 R N 0.433 120.910 120.500 -0.038 0.000 2.317 379 R HA 0.271 4.611 4.340 -0.000 0.000 0.208 379 R C 1.338 177.633 176.300 -0.009 0.000 0.914 379 R CA 0.491 56.549 56.100 -0.069 0.000 1.060 379 R CB -0.128 30.048 30.300 -0.207 0.000 1.015 379 R HN 0.605 nan 8.270 nan 0.000 0.498 380 G N 1.263 110.070 108.800 0.013 0.000 2.147 380 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.244 380 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.244 380 G C 0.209 175.109 174.900 -0.000 0.000 1.005 380 G CA 0.168 45.272 45.100 0.006 0.000 0.713 380 G HN 0.355 nan 8.290 nan 0.000 0.515 381 R N -0.810 119.697 120.500 0.011 0.000 2.772 381 R HA 0.252 4.592 4.340 -0.000 0.000 0.358 381 R C -0.583 175.775 176.300 0.097 0.000 1.143 381 R CA -0.611 55.512 56.100 0.038 0.000 1.153 381 R CB 0.570 30.889 30.300 0.032 0.000 1.329 381 R HN 0.295 nan 8.270 nan 0.000 0.615 382 Y N 0.690 120.954 120.300 -0.060 0.000 2.595 382 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 382 Y C 0.258 176.148 175.900 -0.017 0.000 0.996 382 Y CA -1.311 56.767 58.100 -0.037 0.000 1.260 382 Y CB 0.809 39.226 38.460 -0.073 0.000 1.108 382 Y HN 0.215 nan 8.280 nan 0.000 0.509 383 G N 7.140 115.805 108.800 -0.225 0.000 2.349 383 G HA2 0.450 4.409 3.960 -0.000 0.000 0.281 383 G HA3 0.450 4.409 3.960 -0.000 0.000 0.281 383 G C -1.016 173.738 174.900 -0.243 0.000 1.182 383 G CA -0.543 44.452 45.100 -0.175 0.000 0.899 383 G HN 0.657 nan 8.290 nan 0.000 0.455 384 L N 4.770 125.836 121.223 -0.261 0.000 2.334 384 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 384 L C -1.773 174.832 176.870 -0.442 0.000 1.014 384 L CA -2.092 52.553 54.840 -0.325 0.000 0.815 384 L CB 2.888 44.745 42.059 -0.338 0.000 1.268 384 L HN 0.392 nan 8.230 nan 0.000 0.428 385 P HA 0.115 nan 4.420 nan 0.000 0.276 385 P C -0.724 176.252 177.300 -0.540 0.000 1.252 385 P CA -0.592 61.822 63.100 -1.143 0.000 0.802 385 P CB 1.221 32.197 31.700 -1.206 0.000 1.035 386 L N 1.164 122.142 121.223 -0.409 0.000 2.423 386 L HA 0.155 4.495 4.340 -0.000 0.000 0.249 386 L C 0.586 177.363 176.870 -0.156 0.000 1.276 386 L CA 0.520 55.218 54.840 -0.237 0.000 1.199 386 L CB -1.300 40.670 42.059 -0.148 0.000 1.407 386 L HN 0.238 nan 8.230 nan 0.000 0.410 387 S N -0.141 115.471 115.700 -0.147 0.000 2.572 387 S HA 0.214 4.683 4.470 -0.000 0.000 0.279 387 S C 0.649 175.240 174.600 -0.016 0.000 1.341 387 S CA -0.296 57.856 58.200 -0.079 0.000 1.043 387 S CB 1.127 64.285 63.200 -0.070 0.000 0.887 387 S HN 0.578 nan 8.310 nan 0.000 0.516 388 S N 0.970 116.672 115.700 0.004 0.000 2.633 388 S HA 0.332 4.802 4.470 -0.000 0.000 0.257 388 S C 0.160 174.793 174.600 0.056 0.000 1.265 388 S CA -0.576 57.647 58.200 0.040 0.000 0.980 388 S CB 0.402 63.632 63.200 0.050 0.000 1.017 388 S HN 0.668 nan 8.310 nan 0.000 0.577 389 R N 1.081 121.630 120.500 0.082 0.000 2.393 389 R HA 0.455 4.795 4.340 -0.000 0.000 0.310 389 R C -2.342 174.018 176.300 0.100 0.000 0.968 389 R CA -1.968 54.186 56.100 0.090 0.000 0.867 389 R CB 0.774 31.134 30.300 0.100 0.000 1.124 389 R HN 0.529 nan 8.270 nan 0.000 0.450 390 P HA -0.068 nan 4.420 nan 0.000 0.263 390 P C 0.095 177.449 177.300 0.090 0.000 1.195 390 P CA -0.125 63.015 63.100 0.066 0.000 0.762 390 P CB 0.872 32.600 31.700 0.048 0.000 0.799 391 V N 4.816 124.772 119.914 0.069 0.000 3.083 391 V HA -0.103 4.017 4.120 -0.000 0.000 0.303 391 V C 0.584 176.727 176.094 0.082 0.000 1.151 391 V CA -0.022 62.317 62.300 0.065 0.000 1.275 391 V CB 1.105 32.850 31.823 -0.129 0.000 0.950 391 V HN 0.477 nan 8.190 nan 0.000 0.506 392 V N 6.542 126.514 119.914 0.097 0.000 2.715 392 V HA 0.269 4.389 4.120 -0.000 0.000 0.299 392 V C 0.957 177.145 176.094 0.156 0.000 1.054 392 V CA 0.129 62.481 62.300 0.087 0.000 1.077 392 V CB 1.317 33.156 31.823 0.026 0.000 0.972 392 V HN 1.101 nan 8.190 nan 0.000 0.484 393 K N 3.512 124.033 120.400 0.202 0.000 2.242 393 K HA 0.230 4.549 4.320 -0.000 0.000 0.200 393 K C 0.374 177.198 176.600 0.373 0.000 1.050 393 K CA 0.927 57.367 56.287 0.255 0.000 0.981 393 K CB 0.225 32.809 32.500 0.142 0.000 0.795 393 K HN 0.888 nan 8.250 nan 0.000 0.477 394 S N -1.098 114.824 115.700 0.371 0.000 2.615 394 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 394 S C -1.062 173.741 174.600 0.338 0.000 1.161 394 S CA -1.119 57.304 58.200 0.371 0.000 0.817 394 S CB 1.514 64.800 63.200 0.144 0.000 1.131 394 S HN -0.066 nan 8.310 nan 0.000 0.467 395 M N 1.883 121.663 119.600 0.300 0.000 2.378 395 M HA 0.504 4.984 4.480 -0.000 0.000 0.289 395 M C -1.295 175.079 176.300 0.123 0.000 1.136 395 M CA -0.371 55.059 55.300 0.217 0.000 0.917 395 M CB 2.525 35.292 32.600 0.279 0.000 1.669 395 M HN 0.889 nan 8.290 nan 0.000 0.461 396 M N 1.889 121.532 119.600 0.072 0.000 2.518 396 M HA 0.636 5.115 4.480 -0.000 0.000 0.300 396 M C -1.603 174.682 176.300 -0.024 0.000 1.175 396 M CA -0.235 55.067 55.300 0.004 0.000 0.890 396 M CB 2.453 35.043 32.600 -0.017 0.000 1.710 396 M HN 0.671 nan 8.290 nan 0.000 0.453 397 S N 3.945 119.567 115.700 -0.131 0.000 2.733 397 S HA 0.527 4.996 4.470 -0.000 0.000 0.294 397 S C -1.593 172.643 174.600 -0.607 0.000 1.149 397 S CA -0.726 57.363 58.200 -0.185 0.000 1.034 397 S CB 0.962 64.142 63.200 -0.032 0.000 1.015 397 S HN 0.899 nan 8.310 nan 0.000 0.486 398 N N 3.023 121.465 118.700 -0.429 0.000 2.509 398 N HA 0.585 5.325 4.740 -0.000 0.000 0.280 398 N C -1.748 173.656 175.510 -0.177 0.000 1.306 398 N CA -0.596 52.145 53.050 -0.515 0.000 0.782 398 N CB 2.045 40.373 38.487 -0.265 0.000 1.493 398 N HN 0.459 nan 8.380 nan 0.000 0.498 399 K N 1.078 121.403 120.400 -0.125 0.000 2.565 399 K HA 0.381 4.700 4.320 -0.000 0.000 0.249 399 K C -1.631 174.856 176.600 -0.188 0.000 0.958 399 K CA -0.504 55.731 56.287 -0.087 0.000 0.806 399 K CB 0.598 32.967 32.500 -0.218 0.000 1.194 399 K HN 0.456 nan 8.250 nan 0.000 0.434 400 N N 5.203 123.817 118.700 -0.143 0.000 2.415 400 N HA 0.173 4.912 4.740 -0.000 0.000 0.250 400 N C -0.548 174.852 175.510 -0.183 0.000 1.127 400 N CA -0.091 52.878 53.050 -0.136 0.000 0.945 400 N CB 0.418 38.859 38.487 -0.077 0.000 1.196 400 N HN 0.490 nan 8.380 nan 0.000 0.499 401 L N 3.011 124.104 121.223 -0.218 0.000 2.331 401 L HA 0.335 4.675 4.340 -0.000 0.000 0.278 401 L C 0.860 177.652 176.870 -0.131 0.000 1.106 401 L CA -0.148 54.564 54.840 -0.213 0.000 0.824 401 L CB 0.596 42.513 42.059 -0.236 0.000 1.142 401 L HN 0.215 nan 8.230 nan 0.000 0.443 402 R N 1.957 122.402 120.500 -0.092 0.000 2.599 402 R HA 0.676 5.016 4.340 -0.000 0.000 0.295 402 R C 0.290 176.572 176.300 -0.030 0.000 0.963 402 R CA -0.203 55.862 56.100 -0.059 0.000 0.883 402 R CB 1.975 32.240 30.300 -0.058 0.000 1.171 402 R HN 0.836 nan 8.270 nan 0.000 0.450 403 G N 2.070 110.858 108.800 -0.020 0.000 2.569 403 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.259 403 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.259 403 G C -0.242 174.664 174.900 0.010 0.000 1.263 403 G CA -0.228 44.871 45.100 -0.002 0.000 0.928 403 G HN 0.604 nan 8.290 nan 0.000 0.572 404 K N 0.501 120.916 120.400 0.025 0.000 2.708 404 K HA 0.362 4.682 4.320 -0.000 0.000 0.219 404 K C 2.087 178.730 176.600 0.071 0.000 1.068 404 K CA 0.608 56.922 56.287 0.045 0.000 1.212 404 K CB 0.262 32.783 32.500 0.034 0.000 0.978 404 K HN 0.400 nan 8.250 nan 0.000 0.475 405 S N 0.218 115.971 115.700 0.087 0.000 2.374 405 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 405 S C 1.018 175.788 174.600 0.284 0.000 1.037 405 S CA 0.973 59.280 58.200 0.178 0.000 1.024 405 S CB 0.005 63.323 63.200 0.197 0.000 0.861 405 S HN 0.600 nan 8.310 nan 0.000 0.456 406 C N 2.575 122.014 119.300 0.232 0.000 2.955 406 C HA 0.525 4.984 4.460 -0.000 0.000 0.262 406 C C 1.247 176.388 174.990 0.253 0.000 1.279 406 C CA -1.077 58.113 59.018 0.287 0.000 1.615 406 C CB -1.493 26.394 27.740 0.245 0.000 1.755 406 C HN 0.581 nan 8.230 nan 0.000 0.452 407 N N 1.360 120.151 118.700 0.153 0.000 2.250 407 N HA -0.030 4.709 4.740 -0.000 0.000 0.181 407 N C 0.918 176.316 175.510 -0.187 0.000 1.017 407 N CA 1.291 54.392 53.050 0.084 0.000 0.866 407 N CB 0.412 38.910 38.487 0.019 0.000 0.985 407 N HN 0.776 nan 8.380 nan 0.000 0.429 408 S N -0.653 114.911 115.700 -0.228 0.000 2.798 408 S HA 0.329 4.799 4.470 -0.000 0.000 0.312 408 S C 1.079 175.508 174.600 -0.285 0.000 1.122 408 S CA -0.714 57.196 58.200 -0.483 0.000 0.949 408 S CB 1.067 64.120 63.200 -0.245 0.000 1.235 408 S HN -0.003 nan 8.310 nan 0.000 0.552 409 I N 1.069 121.506 120.570 -0.222 0.000 2.546 409 I HA 0.001 4.171 4.170 -0.000 0.000 0.255 409 I C 1.594 177.737 176.117 0.043 0.000 1.163 409 I CA 1.007 62.335 61.300 0.046 0.000 1.457 409 I CB -0.278 37.747 38.000 0.041 0.000 1.092 409 I HN 0.635 nan 8.210 nan 0.000 0.434 410 V N -2.359 117.543 119.914 -0.020 0.000 3.602 410 V HA 0.145 4.265 4.120 -0.000 0.000 0.289 410 V C 1.030 177.112 176.094 -0.021 0.000 1.265 410 V CA 1.017 63.305 62.300 -0.020 0.000 1.202 410 V CB -0.936 30.862 31.823 -0.042 0.000 1.012 410 V HN 0.231 nan 8.190 nan 0.000 0.431 411 D N -0.821 119.595 120.400 0.028 0.000 2.626 411 D HA 0.155 4.794 4.640 -0.000 0.000 0.274 411 D C 1.946 178.346 176.300 0.166 0.000 1.045 411 D CA 0.990 55.022 54.000 0.054 0.000 0.925 411 D CB 0.160 41.025 40.800 0.108 0.000 1.260 411 D HN 0.489 nan 8.370 nan 0.000 0.490 412 C N 1.079 120.519 119.300 0.234 0.000 2.413 412 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 412 C C 2.716 177.815 174.990 0.181 0.000 1.224 412 C CA 0.442 59.627 59.018 0.278 0.000 1.732 412 C CB -1.000 26.902 27.740 0.270 0.000 2.050 412 C HN 0.336 nan 8.230 nan 0.000 0.463 413 I N 1.298 121.928 120.570 0.101 0.000 2.194 413 I HA -0.245 3.924 4.170 -0.000 0.000 0.246 413 I C 2.508 178.596 176.117 -0.048 0.000 1.093 413 I CA 1.762 63.081 61.300 0.033 0.000 1.355 413 I CB -0.706 37.301 38.000 0.012 0.000 1.046 413 I HN 0.305 nan 8.210 nan 0.000 0.413 414 S N -0.251 115.387 115.700 -0.103 0.000 2.383 414 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 414 S C 1.591 175.951 174.600 -0.401 0.000 1.030 414 S CA 1.579 59.622 58.200 -0.262 0.000 1.002 414 S CB -0.393 62.601 63.200 -0.343 0.000 0.829 414 S HN 0.485 nan 8.310 nan 0.000 0.467 415 W N 1.171 122.308 121.300 -0.271 0.000 2.443 415 W HA 0.149 4.809 4.660 -0.001 0.000 0.296 415 W C 1.887 177.930 176.519 -0.793 0.000 1.202 415 W CA -0.098 56.903 57.345 -0.574 0.000 1.312 415 W CB -0.325 28.818 29.460 -0.529 0.000 1.120 415 W HN 0.161 nan 8.180 nan 0.000 0.536 416 L N 0.882 122.024 121.223 -0.135 0.000 2.129 416 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 416 L C 1.936 178.772 176.870 -0.057 0.000 1.087 416 L CA 1.881 56.730 54.840 0.015 0.000 0.757 416 L CB -1.413 40.708 42.059 0.103 0.000 0.896 416 L HN 0.232 nan 8.230 nan 0.000 0.434 417 E N -0.628 119.491 120.200 -0.135 0.000 2.051 417 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 417 E C 2.251 178.747 176.600 -0.172 0.000 0.991 417 E CA 1.190 57.518 56.400 -0.119 0.000 0.799 417 E CB -0.001 29.620 29.700 -0.131 0.000 0.748 417 E HN 0.285 nan 8.360 nan 0.000 0.449 418 V N 1.161 120.878 119.914 -0.327 0.000 2.237 418 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 418 V C 2.113 178.009 176.094 -0.329 0.000 1.046 418 V CA 1.800 63.790 62.300 -0.516 0.000 1.007 418 V CB -0.686 30.823 31.823 -0.523 0.000 0.638 418 V HN 0.159 nan 8.190 nan 0.000 0.445 419 F N -0.159 119.733 119.950 -0.096 0.000 2.120 419 F HA -0.244 4.283 4.527 -0.001 0.000 0.300 419 F C 2.724 178.501 175.800 -0.039 0.000 1.095 419 F CA 1.264 59.239 58.000 -0.042 0.000 1.249 419 F CB -1.727 37.288 39.000 0.026 0.000 0.995 419 F HN 0.251 nan 8.300 nan 0.000 0.480 420 C N 0.188 119.576 119.300 0.148 0.000 2.429 420 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 420 C C 3.088 178.122 174.990 0.075 0.000 1.262 420 C CA 1.137 60.213 59.018 0.096 0.000 1.733 420 C CB -1.506 26.268 27.740 0.057 0.000 2.010 420 C HN 0.469 nan 8.230 nan 0.000 0.483 421 A N -0.161 122.673 122.820 0.023 0.000 1.902 421 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 421 A C 2.208 179.899 177.584 0.178 0.000 1.181 421 A CA 1.978 54.073 52.037 0.098 0.000 0.623 421 A CB -0.904 18.167 19.000 0.118 0.000 0.818 421 A HN 0.807 nan 8.150 nan 0.000 0.443 422 E N -0.109 120.140 120.200 0.082 0.000 2.051 422 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 422 E C 1.996 178.708 176.600 0.188 0.000 0.991 422 E CA 1.145 57.670 56.400 0.208 0.000 0.799 422 E CB -0.217 29.572 29.700 0.149 0.000 0.748 422 E HN 0.626 nan 8.360 nan 0.000 0.449 423 L N 0.456 121.771 121.223 0.152 0.000 2.017 423 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 423 L C 2.748 179.700 176.870 0.136 0.000 1.073 423 L CA 1.719 56.647 54.840 0.147 0.000 0.745 423 L CB -0.802 41.346 42.059 0.148 0.000 0.894 423 L HN 0.207 nan 8.230 nan 0.000 0.432 424 T N -1.004 113.624 114.554 0.123 0.000 2.665 424 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 424 T C 2.151 176.908 174.700 0.094 0.000 1.035 424 T CA 1.847 64.001 62.100 0.089 0.000 1.151 424 T CB -0.300 68.605 68.868 0.062 0.000 0.862 424 T HN 0.349 nan 8.240 nan 0.000 0.438 425 S N 0.885 116.670 115.700 0.142 0.000 2.359 425 S HA -0.190 4.279 4.470 -0.000 0.000 0.222 425 S C 2.152 176.819 174.600 0.112 0.000 1.038 425 S CA 1.413 59.708 58.200 0.157 0.000 1.051 425 S CB -0.258 63.092 63.200 0.249 0.000 0.944 425 S HN 0.467 nan 8.310 nan 0.000 0.433 426 R N 0.148 120.716 120.500 0.114 0.000 2.193 426 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 426 R C 2.247 178.568 176.300 0.034 0.000 1.110 426 R CA 1.446 57.592 56.100 0.077 0.000 0.988 426 R CB -0.419 29.935 30.300 0.090 0.000 0.871 426 R HN 0.515 nan 8.270 nan 0.000 0.458 427 I N 0.706 121.304 120.570 0.046 0.000 2.233 427 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 427 I C 2.262 178.383 176.117 0.007 0.000 1.093 427 I CA 1.313 62.624 61.300 0.020 0.000 1.380 427 I CB -0.299 37.736 38.000 0.057 0.000 1.067 427 I HN 0.192 nan 8.210 nan 0.000 0.413 428 Q N 0.408 120.219 119.800 0.019 0.000 2.096 428 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 428 Q C 1.741 177.740 176.000 -0.003 0.000 0.982 428 Q CA 2.062 57.873 55.803 0.012 0.000 0.850 428 Q CB -0.325 28.427 28.738 0.025 0.000 0.901 428 Q HN 0.437 nan 8.270 nan 0.000 0.422 429 D N 0.508 120.907 120.400 -0.000 0.000 2.182 429 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 429 D C 1.649 177.887 176.300 -0.102 0.000 0.986 429 D CA 0.882 54.868 54.000 -0.023 0.000 0.847 429 D CB 0.015 40.816 40.800 0.003 0.000 0.942 429 D HN 0.162 nan 8.370 nan 0.000 0.467 430 L N 0.080 121.223 121.223 -0.134 0.000 2.095 430 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 430 L C 2.161 178.873 176.870 -0.264 0.000 1.080 430 L CA 0.808 55.457 54.840 -0.318 0.000 0.759 430 L CB -0.352 41.595 42.059 -0.187 0.000 0.914 430 L HN 0.060 nan 8.230 nan 0.000 0.439 431 E N -0.212 119.958 120.200 -0.050 0.000 2.463 431 E HA -0.208 4.141 4.350 -0.000 0.000 0.201 431 E C 1.965 178.560 176.600 -0.007 0.000 1.045 431 E CA 0.513 56.931 56.400 0.029 0.000 0.872 431 E CB 0.095 29.817 29.700 0.038 0.000 0.797 431 E HN 0.522 nan 8.360 nan 0.000 0.538 432 Q N 0.305 120.066 119.800 -0.065 0.000 2.134 432 Q HA -0.083 4.257 4.340 -0.000 0.000 0.195 432 Q C 1.897 177.850 176.000 -0.078 0.000 0.958 432 Q CA 0.828 56.603 55.803 -0.047 0.000 0.840 432 Q CB -0.079 28.636 28.738 -0.039 0.000 0.918 432 Q HN 0.329 nan 8.270 nan 0.000 0.467 433 E N -0.080 119.999 120.200 -0.202 0.000 2.047 433 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 433 E C 1.355 177.870 176.600 -0.141 0.000 0.987 433 E CA 0.938 57.194 56.400 -0.241 0.000 0.799 433 E CB 0.102 29.532 29.700 -0.451 0.000 0.752 433 E HN 0.276 nan 8.360 nan 0.000 0.449 434 Y N -0.115 120.189 120.300 0.007 0.000 2.475 434 Y HA 0.141 4.690 4.550 -0.001 0.000 0.289 434 Y C 1.232 177.139 175.900 0.011 0.000 1.121 434 Y CA 0.663 58.767 58.100 0.006 0.000 1.257 434 Y CB -0.443 38.014 38.460 -0.005 0.000 1.026 434 Y HN 0.088 nan 8.280 nan 0.000 0.555 435 N N -0.013 118.762 118.700 0.125 0.000 2.708 435 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 435 N C -0.786 174.782 175.510 0.096 0.000 1.123 435 N CA 0.935 54.036 53.050 0.084 0.000 0.739 435 N CB -0.774 37.754 38.487 0.068 0.000 1.113 435 N HN 0.396 nan 8.380 nan 0.000 0.561 436 K N -0.406 120.074 120.400 0.135 0.000 2.395 436 K HA 0.459 4.779 4.320 -0.000 0.000 0.245 436 K C -0.199 176.461 176.600 0.100 0.000 1.017 436 K CA -1.106 55.243 56.287 0.104 0.000 0.852 436 K CB 1.155 33.709 32.500 0.091 0.000 1.311 436 K HN -0.088 nan 8.250 nan 0.000 0.452 437 I N 2.587 123.199 120.570 0.070 0.000 2.452 437 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 437 I C -0.172 175.987 176.117 0.069 0.000 1.079 437 I CA -0.075 61.261 61.300 0.060 0.000 1.387 437 I CB 0.495 38.520 38.000 0.043 0.000 1.404 437 I HN 0.218 nan 8.210 nan 0.000 0.522 438 V N 8.375 128.336 119.914 0.078 0.000 2.384 438 V HA 0.538 4.657 4.120 -0.000 0.000 0.287 438 V C 0.055 176.219 176.094 0.117 0.000 1.020 438 V CA -0.601 61.758 62.300 0.098 0.000 0.850 438 V CB 1.913 33.790 31.823 0.089 0.000 0.987 438 V HN 0.574 nan 8.190 nan 0.000 0.436 439 I N 3.415 124.102 120.570 0.194 0.000 2.548 439 I HA 0.606 4.776 4.170 -0.000 0.000 0.287 439 I C -2.943 173.373 176.117 0.333 0.000 1.103 439 I CA -2.230 59.180 61.300 0.182 0.000 1.049 439 I CB 2.850 40.844 38.000 -0.011 0.000 1.232 439 I HN 0.356 nan 8.210 nan 0.000 0.429 440 P HA 0.321 nan 4.420 nan 0.000 0.281 440 P C -0.605 176.785 177.300 0.150 0.000 1.252 440 P CA -0.356 62.779 63.100 0.057 0.000 0.778 440 P CB 1.313 33.005 31.700 -0.014 0.000 0.895 441 R N 1.003 121.509 120.500 0.010 0.000 2.546 441 R HA 0.278 4.617 4.340 -0.000 0.000 0.320 441 R C -0.192 176.075 176.300 -0.056 0.000 1.021 441 R CA 0.052 56.166 56.100 0.023 0.000 1.088 441 R CB 0.563 30.890 30.300 0.044 0.000 1.278 441 R HN 0.468 nan 8.270 nan 0.000 0.557 442 T N 0.250 114.747 114.554 -0.095 0.000 3.105 442 T HA 0.354 4.703 4.350 -0.000 0.000 0.321 442 T C -0.833 173.812 174.700 -0.092 0.000 1.135 442 T CA -0.529 61.523 62.100 -0.079 0.000 1.053 442 T CB 2.641 71.469 68.868 -0.067 0.000 1.133 442 T HN -0.220 nan 8.240 nan 0.000 0.463 443 V N 1.470 121.340 119.914 -0.074 0.000 2.960 443 V HA 0.924 5.044 4.120 -0.000 0.000 0.315 443 V C -0.306 175.808 176.094 0.034 0.000 1.087 443 V CA -0.860 61.385 62.300 -0.091 0.000 0.982 443 V CB 2.180 33.853 31.823 -0.250 0.000 1.039 443 V HN 0.893 nan 8.190 nan 0.000 0.437 444 S N 2.593 118.326 115.700 0.054 0.000 2.720 444 S HA 0.626 5.095 4.470 -0.000 0.000 0.278 444 S C -1.387 173.295 174.600 0.137 0.000 1.172 444 S CA -0.493 57.802 58.200 0.159 0.000 1.019 444 S CB 0.732 63.985 63.200 0.090 0.000 1.049 444 S HN 0.491 nan 8.310 nan 0.000 0.483 445 I N 4.092 124.811 120.570 0.249 0.000 2.330 445 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 445 I C 0.459 176.656 176.117 0.133 0.000 1.025 445 I CA -0.238 61.171 61.300 0.181 0.000 1.197 445 I CB 0.856 39.014 38.000 0.262 0.000 1.358 445 I HN 0.605 nan 8.210 nan 0.000 0.467 446 S N 7.907 123.643 115.700 0.060 0.000 2.475 446 S HA 0.879 5.349 4.470 -0.000 0.000 0.298 446 S C -0.738 173.869 174.600 0.013 0.000 1.119 446 S CA -0.486 57.735 58.200 0.036 0.000 1.085 446 S CB 0.961 64.160 63.200 -0.001 0.000 1.028 446 S HN 0.433 nan 8.310 nan 0.000 0.489 447 L N 1.839 123.074 121.223 0.020 0.000 2.505 447 L HA 0.690 5.030 4.340 -0.000 0.000 0.259 447 L C -1.030 175.805 176.870 -0.058 0.000 0.952 447 L CA -0.798 54.022 54.840 -0.033 0.000 0.840 447 L CB 1.639 43.676 42.059 -0.035 0.000 1.358 447 L HN 0.563 nan 8.230 nan 0.000 0.409 448 K N 1.452 121.777 120.400 -0.126 0.000 2.293 448 K HA 0.530 4.850 4.320 -0.000 0.000 0.267 448 K C 0.084 176.524 176.600 -0.266 0.000 1.010 448 K CA -0.400 55.797 56.287 -0.151 0.000 0.875 448 K CB 1.463 33.881 32.500 -0.137 0.000 1.106 448 K HN 0.930 nan 8.250 nan 0.000 0.450 449 T N 1.551 115.951 114.554 -0.255 0.000 2.652 449 T HA -0.028 4.322 4.350 -0.000 0.000 0.345 449 T C 1.350 175.825 174.700 -0.374 0.000 1.051 449 T CA 0.295 62.170 62.100 -0.375 0.000 1.021 449 T CB 0.585 69.321 68.868 -0.220 0.000 1.141 449 T HN 0.744 nan 8.240 nan 0.000 0.518 450 K N -0.164 120.063 120.400 -0.288 0.000 2.103 450 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 450 K C 2.008 178.531 176.600 -0.128 0.000 1.052 450 K CA 1.533 57.683 56.287 -0.229 0.000 0.945 450 K CB -0.319 32.132 32.500 -0.081 0.000 0.722 450 K HN 0.565 nan 8.250 nan 0.000 0.443 451 S N -0.674 115.030 115.700 0.007 0.000 2.631 451 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 451 S C -0.284 174.511 174.600 0.325 0.000 0.958 451 S CA -0.258 58.053 58.200 0.185 0.000 0.920 451 S CB -0.491 62.780 63.200 0.118 0.000 0.776 451 S HN 0.417 nan 8.310 nan 0.000 0.517 452 Y N 0.045 120.319 120.300 -0.043 0.000 4.032 452 Y HA -0.200 4.349 4.550 -0.000 0.000 0.230 452 Y C 0.341 176.200 175.900 -0.067 0.000 1.202 452 Y CA 0.606 58.672 58.100 -0.056 0.000 1.878 452 Y CB -2.421 36.011 38.460 -0.047 0.000 1.586 452 Y HN 0.615 nan 8.280 nan 0.000 0.673 453 E N 0.324 120.535 120.200 0.018 0.000 2.266 453 E HA 0.573 4.923 4.350 -0.000 0.000 0.277 453 E C -0.476 176.031 176.600 -0.156 0.000 1.018 453 E CA -0.650 55.702 56.400 -0.079 0.000 0.840 453 E CB 1.160 30.793 29.700 -0.113 0.000 1.082 453 E HN 0.079 nan 8.360 nan 0.000 0.395 454 V N 4.618 124.399 119.914 -0.222 0.000 2.465 454 V HA 0.237 4.357 4.120 -0.000 0.000 0.279 454 V C -0.862 175.026 176.094 -0.343 0.000 1.045 454 V CA -0.201 61.986 62.300 -0.188 0.000 0.938 454 V CB 0.430 32.185 31.823 -0.113 0.000 0.986 454 V HN 0.584 nan 8.190 nan 0.000 0.467 455 Y N 4.485 124.771 120.300 -0.023 0.000 2.425 455 Y HA 0.793 5.343 4.550 -0.001 0.000 0.344 455 Y C 0.295 176.197 175.900 0.005 0.000 0.969 455 Y CA -0.894 57.211 58.100 0.008 0.000 1.052 455 Y CB 2.071 40.568 38.460 0.061 0.000 1.215 455 Y HN 0.706 nan 8.280 nan 0.000 0.451 456 R N 1.360 121.952 120.500 0.152 0.000 2.663 456 R HA 0.729 5.069 4.340 -0.000 0.000 0.267 456 R C -2.223 174.096 176.300 0.031 0.000 1.038 456 R CA -1.293 54.861 56.100 0.090 0.000 0.886 456 R CB 2.329 32.660 30.300 0.051 0.000 1.249 456 R HN 0.593 nan 8.270 nan 0.000 0.463 457 K N 0.798 121.204 120.400 0.009 0.000 2.525 457 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 457 K C -1.613 174.992 176.600 0.009 0.000 0.934 457 K CA -0.592 55.584 56.287 -0.185 0.000 0.802 457 K CB 2.463 34.608 32.500 -0.592 0.000 1.295 457 K HN 0.608 nan 8.250 nan 0.000 0.433 458 S N 2.608 118.324 115.700 0.026 0.000 2.204 458 S HA 0.432 4.902 4.470 -0.000 0.000 0.147 458 S C -0.346 174.396 174.600 0.237 0.000 1.711 458 S CA -0.423 57.926 58.200 0.248 0.000 1.274 458 S CB 0.287 63.557 63.200 0.116 0.000 1.257 458 S HN 0.777 nan 8.310 nan 0.000 0.404 459 G N 3.050 112.147 108.800 0.495 0.000 2.583 459 G HA2 0.713 4.673 3.960 -0.000 0.000 0.280 459 G HA3 0.713 4.673 3.960 -0.000 0.000 0.280 459 G C -2.893 172.141 174.900 0.224 0.000 1.376 459 G CA -1.456 43.851 45.100 0.345 0.000 1.043 459 G HN 0.498 nan 8.290 nan 0.000 0.538 460 P HA 0.410 nan 4.420 nan 0.000 0.283 460 P C -1.141 176.119 177.300 -0.067 0.000 1.271 460 P CA -0.460 62.646 63.100 0.010 0.000 0.841 460 P CB 2.260 33.962 31.700 0.003 0.000 1.122 461 V N 0.565 120.379 119.914 -0.165 0.000 2.448 461 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 461 V C -0.538 175.263 176.094 -0.488 0.000 1.025 461 V CA -0.755 61.353 62.300 -0.320 0.000 0.859 461 V CB 0.819 32.422 31.823 -0.366 0.000 0.988 461 V HN 0.793 nan 8.190 nan 0.000 0.431 462 A N 6.141 128.713 122.820 -0.412 0.000 2.306 462 A HA 0.838 5.158 4.320 -0.000 0.000 0.314 462 A C -1.494 175.833 177.584 -0.427 0.000 1.164 462 A CA -0.357 51.478 52.037 -0.337 0.000 0.822 462 A CB 0.750 19.678 19.000 -0.120 0.000 1.130 462 A HN 0.893 nan 8.150 nan 0.000 0.496 463 Y N 1.143 121.478 120.300 0.057 0.000 2.338 463 Y HA 0.312 4.862 4.550 -0.000 0.000 0.328 463 Y C 0.745 176.681 175.900 0.060 0.000 0.965 463 Y CA -1.131 57.013 58.100 0.073 0.000 1.208 463 Y CB 1.722 40.233 38.460 0.086 0.000 1.132 463 Y HN 0.732 nan 8.280 nan 0.000 0.469 464 K N 1.650 122.169 120.400 0.198 0.000 3.233 464 K HA 0.556 4.876 4.320 -0.000 0.000 0.283 464 K C 0.499 177.159 176.600 0.099 0.000 1.209 464 K CA 0.259 56.615 56.287 0.114 0.000 1.197 464 K CB -0.296 32.249 32.500 0.074 0.000 1.431 464 K HN 0.798 nan 8.250 nan 0.000 0.326 465 G N 0.820 109.695 108.800 0.125 0.000 2.593 465 G HA2 0.258 4.218 3.960 -0.000 0.000 0.103 465 G HA3 0.258 4.218 3.960 -0.000 0.000 0.103 465 G C -1.585 173.369 174.900 0.090 0.000 1.103 465 G CA -0.878 44.270 45.100 0.081 0.000 1.109 465 G HN 0.221 nan 8.290 nan 0.000 0.516 466 I N 1.035 121.646 120.570 0.069 0.000 2.586 466 I HA 0.376 4.545 4.170 -0.000 0.000 0.288 466 I C 0.382 176.517 176.117 0.029 0.000 1.147 466 I CA -0.167 61.163 61.300 0.049 0.000 1.047 466 I CB 2.075 40.102 38.000 0.045 0.000 1.244 466 I HN 0.911 nan 8.210 nan 0.000 0.429 467 N N 4.538 123.203 118.700 -0.057 0.000 3.967 467 N HA -0.352 4.387 4.740 -0.000 0.000 0.227 467 N C 0.360 175.796 175.510 -0.124 0.000 0.226 467 N CA 1.799 54.789 53.050 -0.101 0.000 3.007 467 N CB -0.914 37.575 38.487 0.004 0.000 1.344 467 N HN 0.534 nan 8.380 nan 0.000 0.315 468 F N 2.893 122.773 119.950 -0.116 0.000 2.116 468 F HA -0.173 4.354 4.527 -0.001 0.000 0.350 468 F C 1.661 177.415 175.800 -0.077 0.000 1.045 468 F CA 1.286 59.247 58.000 -0.065 0.000 0.835 468 F CB -0.075 38.915 39.000 -0.016 0.000 0.725 468 F HN 0.364 nan 8.300 nan 0.000 0.490 469 Q N 3.217 122.949 119.800 -0.114 0.000 2.093 469 Q HA 0.140 4.480 4.340 -0.000 0.000 0.234 469 Q C 1.811 177.870 176.000 0.098 0.000 0.988 469 Q CA 0.749 56.586 55.803 0.057 0.000 0.855 469 Q CB -0.914 27.831 28.738 0.012 0.000 1.026 469 Q HN 0.599 nan 8.270 nan 0.000 0.506 470 S N 0.392 116.099 115.700 0.013 0.000 4.158 470 S HA -0.394 4.076 4.470 -0.000 0.000 0.538 470 S C 1.613 176.304 174.600 0.153 0.000 1.845 470 S CA 1.925 60.143 58.200 0.031 0.000 4.227 470 S CB -2.125 61.014 63.200 -0.100 0.000 0.452 470 S HN 0.834 nan 8.310 nan 0.000 0.455 471 H N 1.990 121.134 119.070 0.124 0.000 2.352 471 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 471 H C 1.798 177.210 175.328 0.141 0.000 1.097 471 H CA 2.157 58.288 56.048 0.139 0.000 1.311 471 H CB -0.529 29.337 29.762 0.174 0.000 1.377 471 H HN 0.577 nan 8.280 nan 0.000 0.504 472 E N 0.556 121.013 120.200 0.428 0.000 2.516 472 E HA -0.073 4.276 4.350 -0.000 0.000 0.199 472 E C 2.134 178.860 176.600 0.209 0.000 1.069 472 E CA 0.001 56.606 56.400 0.341 0.000 0.876 472 E CB 0.154 30.096 29.700 0.405 0.000 0.843 472 E HN 0.428 nan 8.360 nan 0.000 0.530 473 L N 0.023 121.359 121.223 0.189 0.000 2.425 473 L HA 0.079 4.419 4.340 -0.000 0.000 0.215 473 L C 1.852 178.726 176.870 0.005 0.000 1.065 473 L CA 0.536 55.444 54.840 0.112 0.000 0.842 473 L CB -0.348 41.815 42.059 0.174 0.000 1.033 473 L HN 0.112 nan 8.230 nan 0.000 0.474 474 L N 0.642 121.863 121.223 -0.004 0.000 2.141 474 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 474 L C 2.505 179.323 176.870 -0.087 0.000 1.094 474 L CA 1.513 56.320 54.840 -0.054 0.000 0.763 474 L CB -0.575 41.426 42.059 -0.097 0.000 0.908 474 L HN 0.052 nan 8.230 nan 0.000 0.437 475 K N -0.376 119.969 120.400 -0.092 0.000 2.009 475 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 475 K C 2.091 178.649 176.600 -0.071 0.000 1.049 475 K CA 1.788 58.037 56.287 -0.064 0.000 0.929 475 K CB -0.872 31.628 32.500 0.000 0.000 0.714 475 K HN 0.293 nan 8.250 nan 0.000 0.440 476 V N 0.715 120.547 119.914 -0.136 0.000 2.252 476 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 476 V C 2.485 178.344 176.094 -0.391 0.000 1.056 476 V CA 2.305 64.429 62.300 -0.294 0.000 1.022 476 V CB -1.369 30.182 31.823 -0.454 0.000 0.641 476 V HN 0.465 nan 8.190 nan 0.000 0.445 477 G N 0.129 108.751 108.800 -0.296 0.000 2.491 477 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 477 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 477 G C 1.544 176.458 174.900 0.024 0.000 1.180 477 G CA 1.394 46.402 45.100 -0.153 0.000 0.774 477 G HN 0.524 nan 8.290 nan 0.000 0.562 478 I N 0.473 121.054 120.570 0.019 0.000 2.264 478 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 478 I C 2.657 178.839 176.117 0.107 0.000 1.111 478 I CA 1.527 62.864 61.300 0.061 0.000 1.382 478 I CB -0.211 37.802 38.000 0.021 0.000 1.060 478 I HN 0.122 nan 8.210 nan 0.000 0.418 479 K N 1.351 121.825 120.400 0.123 0.000 2.002 479 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 479 K C 1.897 178.675 176.600 0.296 0.000 1.048 479 K CA 1.795 58.195 56.287 0.189 0.000 0.930 479 K CB -0.491 32.140 32.500 0.219 0.000 0.714 479 K HN 0.006 nan 8.250 nan 0.000 0.438 480 F N 0.555 120.521 119.950 0.027 0.000 2.011 480 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 480 F C 2.456 178.283 175.800 0.045 0.000 1.144 480 F CA 1.382 59.403 58.000 0.034 0.000 1.185 480 F CB -1.409 37.615 39.000 0.039 0.000 0.961 480 F HN -0.052 nan 8.300 nan 0.000 0.485 481 V N -0.574 119.513 119.914 0.288 0.000 2.636 481 V HA -0.324 3.795 4.120 -0.000 0.000 0.258 481 V C 2.048 178.228 176.094 0.143 0.000 1.092 481 V CA 2.689 65.110 62.300 0.202 0.000 1.110 481 V CB -0.673 31.267 31.823 0.195 0.000 0.685 481 V HN 0.507 nan 8.190 nan 0.000 0.481 482 T N -0.710 113.917 114.554 0.121 0.000 2.894 482 T HA -0.074 4.276 4.350 -0.000 0.000 0.258 482 T C 1.569 176.274 174.700 0.008 0.000 1.043 482 T CA 1.184 63.321 62.100 0.063 0.000 1.141 482 T CB -0.295 68.611 68.868 0.064 0.000 0.873 482 T HN 0.574 nan 8.240 nan 0.000 0.449 483 D N 1.476 121.886 120.400 0.017 0.000 2.182 483 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 483 D C 2.072 178.324 176.300 -0.079 0.000 0.986 483 D CA 0.872 54.850 54.000 -0.037 0.000 0.847 483 D CB -0.114 40.647 40.800 -0.065 0.000 0.942 483 D HN 0.348 nan 8.370 nan 0.000 0.467 484 L N 0.485 121.670 121.223 -0.064 0.000 2.072 484 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 484 L C 2.232 178.888 176.870 -0.357 0.000 1.079 484 L CA 0.884 55.647 54.840 -0.129 0.000 0.752 484 L CB -0.413 41.652 42.059 0.009 0.000 0.906 484 L HN -0.088 nan 8.230 nan 0.000 0.436 485 D N 0.613 120.832 120.400 -0.302 0.000 2.265 485 D HA -0.195 4.444 4.640 -0.000 0.000 0.208 485 D C 2.056 178.060 176.300 -0.494 0.000 0.977 485 D CA 1.192 54.852 54.000 -0.567 0.000 0.871 485 D CB 0.081 40.791 40.800 -0.149 0.000 0.925 485 D HN 0.308 nan 8.370 nan 0.000 0.485 486 I N -0.253 120.144 120.570 -0.289 0.000 2.400 486 I HA -0.110 4.059 4.170 -0.000 0.000 0.248 486 I C 2.048 178.038 176.117 -0.211 0.000 1.109 486 I CA 0.621 61.801 61.300 -0.200 0.000 1.425 486 I CB -0.116 37.817 38.000 -0.113 0.000 1.094 486 I HN -0.089 nan 8.210 nan 0.000 0.425 487 K N 0.943 121.210 120.400 -0.222 0.000 2.519 487 K HA -0.023 4.296 4.320 -0.000 0.000 0.196 487 K C 1.015 177.507 176.600 -0.180 0.000 1.041 487 K CA 0.802 57.005 56.287 -0.141 0.000 0.954 487 K CB -0.077 32.392 32.500 -0.051 0.000 0.774 487 K HN 0.375 nan 8.250 nan 0.000 0.480 488 G N 0.780 109.341 108.800 -0.400 0.000 4.885 488 G HA2 0.031 3.990 3.960 -0.000 0.000 0.263 488 G HA3 0.031 3.990 3.960 -0.000 0.000 0.263 488 G C 0.499 175.217 174.900 -0.303 0.000 1.168 488 G CA -0.378 44.519 45.100 -0.338 0.000 0.906 488 G HN -0.075 nan 8.290 nan 0.000 0.575 489 K N 1.003 121.288 120.400 -0.192 0.000 2.001 489 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 489 K C 2.174 178.755 176.600 -0.033 0.000 1.048 489 K CA 1.508 57.725 56.287 -0.116 0.000 0.932 489 K CB -0.088 32.363 32.500 -0.083 0.000 0.715 489 K HN 0.247 nan 8.250 nan 0.000 0.437 490 N N 0.983 119.677 118.700 -0.011 0.000 2.083 490 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 490 N C -0.048 175.493 175.510 0.050 0.000 1.047 490 N CA 0.795 53.858 53.050 0.021 0.000 0.845 490 N CB -0.343 38.156 38.487 0.021 0.000 1.025 490 N HN 0.167 nan 8.380 nan 0.000 0.428 491 K N 1.420 121.861 120.400 0.068 0.000 2.591 491 K HA -0.023 4.297 4.320 -0.000 0.000 0.280 491 K C 0.391 177.071 176.600 0.134 0.000 0.964 491 K CA 0.122 56.475 56.287 0.110 0.000 1.014 491 K CB 0.248 32.848 32.500 0.167 0.000 0.877 491 K HN -0.012 nan 8.250 nan 0.000 0.502 492 S N 1.953 117.730 115.700 0.128 0.000 2.506 492 S HA -0.036 4.433 4.470 -0.000 0.000 0.291 492 S C 0.121 174.817 174.600 0.159 0.000 1.230 492 S CA -0.097 58.180 58.200 0.129 0.000 1.107 492 S CB -0.009 63.248 63.200 0.095 0.000 0.942 492 S HN 0.562 nan 8.310 nan 0.000 0.502 493 Y N 5.513 125.806 120.300 -0.011 0.000 2.447 493 Y HA 0.371 4.920 4.550 -0.001 0.000 0.286 493 Y C -0.309 175.444 175.900 -0.245 0.000 1.153 493 Y CA 0.294 58.297 58.100 -0.161 0.000 1.241 493 Y CB 0.069 38.370 38.460 -0.265 0.000 1.284 493 Y HN 0.694 nan 8.280 nan 0.000 0.520 494 Y N 1.471 121.854 120.300 0.138 0.000 2.376 494 Y HA 0.431 4.981 4.550 -0.001 0.000 0.325 494 Y C -2.126 173.778 175.900 0.007 0.000 1.199 494 Y CA -2.892 55.229 58.100 0.035 0.000 1.206 494 Y CB 0.094 38.609 38.460 0.092 0.000 1.229 494 Y HN -0.005 nan 8.280 nan 0.000 0.480 495 P HA 0.188 nan 4.420 nan 0.000 0.278 495 P C -0.792 176.468 177.300 -0.067 0.000 1.238 495 P CA -0.374 62.799 63.100 0.121 0.000 0.794 495 P CB 0.649 32.390 31.700 0.069 0.000 0.955 496 L N 1.663 122.823 121.223 -0.106 0.000 2.439 496 L HA 0.165 4.504 4.340 -0.000 0.000 0.269 496 L C 1.723 178.457 176.870 -0.228 0.000 1.179 496 L CA 0.184 54.864 54.840 -0.268 0.000 0.828 496 L CB 0.514 42.415 42.059 -0.263 0.000 1.106 496 L HN 0.530 nan 8.230 nan 0.000 0.467 497 T N -1.675 112.698 114.554 -0.302 0.000 3.015 497 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 497 T C 0.498 175.063 174.700 -0.226 0.000 1.057 497 T CA 0.045 61.968 62.100 -0.294 0.000 1.066 497 T CB 0.355 68.933 68.868 -0.482 0.000 0.959 497 T HN 0.466 nan 8.240 nan 0.000 0.488 498 K N 0.046 120.318 120.400 -0.214 0.000 2.543 498 K HA 0.621 4.940 4.320 -0.000 0.000 0.255 498 K C -2.440 174.075 176.600 -0.142 0.000 0.934 498 K CA -0.915 55.271 56.287 -0.168 0.000 0.810 498 K CB 2.323 34.743 32.500 -0.133 0.000 1.315 498 K HN 0.135 nan 8.250 nan 0.000 0.433 499 L N 2.195 123.346 121.223 -0.121 0.000 2.445 499 L HA 0.691 5.031 4.340 -0.000 0.000 0.262 499 L C -1.688 175.096 176.870 -0.144 0.000 0.974 499 L CA 0.063 54.881 54.840 -0.037 0.000 0.822 499 L CB 2.201 44.310 42.059 0.085 0.000 1.339 499 L HN 0.740 nan 8.230 nan 0.000 0.409 500 S N 4.228 119.820 115.700 -0.180 0.000 2.537 500 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 500 S C -1.164 173.278 174.600 -0.263 0.000 1.148 500 S CA -0.811 57.119 58.200 -0.450 0.000 0.868 500 S CB 1.284 64.303 63.200 -0.302 0.000 1.115 500 S HN 0.903 nan 8.310 nan 0.000 0.461 501 M N 2.580 121.968 119.600 -0.352 0.000 2.190 501 M HA 0.540 5.020 4.480 -0.000 0.000 0.312 501 M C -1.665 174.583 176.300 -0.087 0.000 0.990 501 M CA -0.016 55.222 55.300 -0.102 0.000 0.927 501 M CB 1.760 34.380 32.600 0.033 0.000 1.571 501 M HN 0.839 nan 8.290 nan 0.000 0.427 502 T N 6.675 121.208 114.554 -0.036 0.000 2.847 502 T HA 0.524 4.873 4.350 -0.000 0.000 0.291 502 T C -0.320 174.374 174.700 -0.010 0.000 0.998 502 T CA -0.605 61.486 62.100 -0.015 0.000 0.967 502 T CB 0.671 69.531 68.868 -0.015 0.000 0.954 502 T HN 0.693 nan 8.240 nan 0.000 0.441 503 I N 1.492 122.064 120.570 0.003 0.000 2.437 503 I HA 0.863 5.033 4.170 -0.000 0.000 0.298 503 I C 0.225 176.207 176.117 -0.225 0.000 0.984 503 I CA -0.579 60.676 61.300 -0.075 0.000 1.214 503 I CB 1.673 39.670 38.000 -0.004 0.000 1.365 503 I HN 0.657 nan 8.210 nan 0.000 0.469 504 T N 0.586 114.907 114.554 -0.389 0.000 2.696 504 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 504 T C -0.324 174.022 174.700 -0.590 0.000 1.095 504 T CA -0.920 60.875 62.100 -0.507 0.000 1.026 504 T CB 1.246 70.006 68.868 -0.179 0.000 1.390 504 T HN 0.762 nan 8.240 nan 0.000 0.513 505 N N 0.443 118.919 118.700 -0.375 0.000 2.610 505 N HA -0.125 4.614 4.740 -0.000 0.000 0.271 505 N C -1.192 174.189 175.510 -0.215 0.000 1.146 505 N CA 0.390 53.324 53.050 -0.193 0.000 0.711 505 N CB -1.467 36.952 38.487 -0.114 0.000 0.883 505 N HN 0.556 nan 8.380 nan 0.000 0.548 506 F N 0.613 120.592 119.950 0.048 0.000 2.370 506 F HA 0.423 4.949 4.527 -0.001 0.000 0.319 506 F C 1.188 177.006 175.800 0.030 0.000 1.129 506 F CA -0.152 57.878 58.000 0.050 0.000 1.109 506 F CB 0.873 39.900 39.000 0.046 0.000 1.262 506 F HN -0.015 nan 8.300 nan 0.000 0.534 507 D N 1.947 122.498 120.400 0.252 0.000 2.575 507 D HA 0.253 4.893 4.640 -0.000 0.000 0.250 507 D C -0.713 175.640 176.300 0.089 0.000 1.279 507 D CA -0.226 53.852 54.000 0.129 0.000 0.925 507 D CB 1.696 42.561 40.800 0.108 0.000 1.261 507 D HN 0.450 nan 8.370 nan 0.000 0.567 508 I N 1.471 122.054 120.570 0.022 0.000 2.278 508 I HA 0.378 4.548 4.170 -0.000 0.000 0.296 508 I C 0.452 176.571 176.117 0.002 0.000 1.121 508 I CA -0.355 60.931 61.300 -0.022 0.000 1.267 508 I CB -0.052 37.856 38.000 -0.153 0.000 1.447 508 I HN 0.068 nan 8.210 nan 0.000 0.509 509 I N 0.000 120.587 120.570 0.029 0.000 2.984 509 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 509 I CA 0.000 61.319 61.300 0.031 0.000 1.566 509 I CB 0.000 38.023 38.000 0.039 0.000 1.214 509 I HN 0.000 nan 8.210 nan 0.000 0.494