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 2xgp_1_B DATA FIRST_RESID -1 DATA SEQUENCE GRMSKFTWKE LIQLGSPSKA YESSLACIAH IDMNAFFAQV EQMRCGLSKE DATA SEQUENCE DPVVCVQWNS IIAVSYAARK YGISRMDTIQ EALKKCSNLI PIHTAVFKKG DATA SEQUENCE EDFWQYHDGC GSWVQDPAKQ ISVEDHKVSL EPYRRESRKA LKIFKSACDL DATA SEQUENCE VERASIDEVF LDLGRICFNM LMFDNEYELT GDLKLKDALS NIREAFIGGN DATA SEQUENCE YDINSHLPLI PEKIKSLKFE GDVFNPEGRD LITDWDDVIL ALGSQVCKGI DATA SEQUENCE RDSIKDILGY TTSCGLSSTK NVCKLASNYK KPDAQTIVKN DCLLDFLDCG DATA SEQUENCE KFEITSFWTL GGVLGKELID VLDLPHENSI KHIRETWPDN AGQLKEFLDA DATA SEQUENCE KVKQSDYDRS TSNIDPLKTA DLAEKLFKLS RGRYGLPLSS RPVVKSMMSN DATA SEQUENCE KNLRGKSCNS IVDCISWLEV FCAELTSRIQ DLEQEYNKIV IPRTVSISLK DATA SEQUENCE TKSYEVYRKS GPVAYKGINF QSHELLKVGI KFVTDLDIKG KNKSYYPLTK DATA SEQUENCE LSMTITNFDI ID 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 -1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 0 R N -1.214 119.271 120.500 -0.024 0.000 2.062 0 R HA 0.192 4.534 4.340 0.003 0.000 0.229 0 R C 0.682 176.987 176.300 0.010 0.000 1.128 0 R CA 1.031 57.126 56.100 -0.007 0.000 0.960 0 R CB -0.129 30.166 30.300 -0.010 0.000 0.855 0 R HN 0.418 nan 8.270 nan 0.000 0.432 1 M N -0.224 119.374 119.600 -0.003 0.000 2.724 1 M HA 0.229 4.711 4.480 0.003 0.000 0.310 1 M C 0.060 176.385 176.300 0.042 0.000 1.217 1 M CA -0.766 54.559 55.300 0.041 0.000 0.894 1 M CB 1.432 34.059 32.600 0.045 0.000 1.719 1 M HN -0.009 nan 8.290 nan 0.000 0.479 2 S N 0.674 116.451 115.700 0.129 0.000 2.572 2 S HA 0.031 4.503 4.470 0.003 0.000 0.267 2 S C 0.957 175.634 174.600 0.128 0.000 1.361 2 S CA 0.183 58.474 58.200 0.151 0.000 1.009 2 S CB 0.478 63.895 63.200 0.362 0.000 0.888 2 S HN 0.754 nan 8.310 nan 0.000 0.553 3 K N 1.456 121.824 120.400 -0.054 0.000 2.459 3 K HA 0.104 4.426 4.320 0.003 0.000 0.193 3 K C -0.597 175.850 176.600 -0.256 0.000 1.030 3 K CA 0.292 56.457 56.287 -0.203 0.000 1.026 3 K CB -0.022 32.190 32.500 -0.479 0.000 0.809 3 K HN 0.598 nan 8.250 nan 0.000 0.504 4 F N 0.791 120.825 119.950 0.141 0.000 2.470 4 F HA 0.219 4.747 4.527 0.003 0.000 0.329 4 F C 0.716 176.403 175.800 -0.190 0.000 1.072 4 F CA -1.113 56.872 58.000 -0.025 0.000 0.989 4 F CB 1.605 40.598 39.000 -0.013 0.000 1.193 4 F HN -0.130 nan 8.300 nan 0.000 0.481 5 T N -2.789 111.732 114.554 -0.055 0.000 2.927 5 T HA 0.165 4.517 4.350 0.003 0.000 0.281 5 T C 0.608 175.227 174.700 -0.135 0.000 0.998 5 T CA -0.622 61.389 62.100 -0.148 0.000 1.019 5 T CB 0.923 69.723 68.868 -0.113 0.000 1.061 5 T HN 0.648 nan 8.240 nan 0.000 0.518 6 W N 0.762 121.994 121.300 -0.114 0.000 2.321 6 W HA -0.035 4.626 4.660 0.003 0.000 0.306 6 W C 2.765 179.232 176.519 -0.087 0.000 1.217 6 W CA 1.410 58.655 57.345 -0.167 0.000 1.257 6 W CB -0.164 29.173 29.460 -0.206 0.000 1.145 6 W HN 0.819 nan 8.180 nan 0.000 0.509 7 K N 0.892 121.418 120.400 0.209 0.000 2.034 7 K HA -0.294 4.028 4.320 0.003 0.000 0.214 7 K C 1.673 178.281 176.600 0.013 0.000 1.051 7 K CA 2.343 58.695 56.287 0.107 0.000 0.931 7 K CB -0.393 32.150 32.500 0.072 0.000 0.715 7 K HN 0.188 nan 8.250 nan 0.000 0.446 8 E N 0.222 120.408 120.200 -0.022 0.000 2.204 8 E HA -0.182 4.170 4.350 0.003 0.000 0.194 8 E C 1.958 178.477 176.600 -0.135 0.000 0.989 8 E CA 0.808 57.164 56.400 -0.074 0.000 0.824 8 E CB -0.014 29.663 29.700 -0.039 0.000 0.756 8 E HN 0.224 nan 8.360 nan 0.000 0.477 9 L N 0.745 121.879 121.223 -0.148 0.000 2.049 9 L HA -0.118 4.224 4.340 0.003 0.000 0.203 9 L C 1.929 178.704 176.870 -0.159 0.000 1.074 9 L CA 1.246 55.983 54.840 -0.173 0.000 0.749 9 L CB -0.153 41.727 42.059 -0.297 0.000 0.907 9 L HN 0.069 nan 8.230 nan 0.000 0.439 10 I N -0.307 120.195 120.570 -0.113 0.000 2.361 10 I HA -0.293 3.879 4.170 0.003 0.000 0.251 10 I C 2.510 178.424 176.117 -0.337 0.000 1.133 10 I CA 1.150 62.294 61.300 -0.260 0.000 1.413 10 I CB -1.467 36.559 38.000 0.043 0.000 1.073 10 I HN 0.524 nan 8.210 nan 0.000 0.424 11 Q N 0.278 119.960 119.800 -0.197 0.000 2.197 11 Q HA -0.231 4.111 4.340 0.003 0.000 0.207 11 Q C 2.143 178.012 176.000 -0.218 0.000 0.984 11 Q CA 1.319 57.014 55.803 -0.179 0.000 0.869 11 Q CB -0.047 28.605 28.738 -0.144 0.000 0.906 11 Q HN 0.298 nan 8.270 nan 0.000 0.426 12 L N -0.588 120.481 121.223 -0.256 0.000 2.263 12 L HA -0.130 4.212 4.340 0.003 0.000 0.216 12 L C 2.014 178.736 176.870 -0.247 0.000 1.111 12 L CA 1.962 56.675 54.840 -0.212 0.000 0.773 12 L CB -0.846 41.136 42.059 -0.129 0.000 0.906 12 L HN 0.305 nan 8.230 nan 0.000 0.439 13 G N -2.666 105.876 108.800 -0.430 0.000 3.141 13 G HA2 0.035 3.997 3.960 0.003 0.000 0.218 13 G HA3 0.035 3.997 3.960 0.003 0.000 0.218 13 G C 0.499 175.296 174.900 -0.171 0.000 1.170 13 G CA 0.485 45.372 45.100 -0.355 0.000 0.769 13 G HN 0.294 nan 8.290 nan 0.000 0.546 14 S N 0.438 116.054 115.700 -0.139 0.000 2.594 14 S HA 0.519 4.991 4.470 0.003 0.000 0.322 14 S C -1.636 172.939 174.600 -0.042 0.000 1.085 14 S CA -1.379 56.775 58.200 -0.077 0.000 1.116 14 S CB 2.005 65.159 63.200 -0.077 0.000 0.979 14 S HN -0.091 nan 8.310 nan 0.000 0.465 15 P HA -0.112 nan 4.420 nan 0.000 0.221 15 P C 1.375 178.696 177.300 0.035 0.000 1.145 15 P CA 1.077 64.180 63.100 0.005 0.000 0.795 15 P CB 0.068 31.769 31.700 0.002 0.000 0.775 16 S N -1.444 114.276 115.700 0.032 0.000 2.439 16 S HA 0.065 4.537 4.470 0.003 0.000 0.224 16 S C 1.713 176.388 174.600 0.125 0.000 1.029 16 S CA 0.545 58.788 58.200 0.071 0.000 0.946 16 S CB -0.460 62.762 63.200 0.036 0.000 0.797 16 S HN 0.084 nan 8.310 nan 0.000 0.504 17 K N 0.619 121.029 120.400 0.017 0.000 2.355 17 K HA 0.428 4.750 4.320 0.003 0.000 0.198 17 K C 2.064 178.551 176.600 -0.188 0.000 1.039 17 K CA 0.490 56.713 56.287 -0.107 0.000 1.075 17 K CB 0.127 32.558 32.500 -0.115 0.000 0.870 17 K HN 0.414 nan 8.250 nan 0.000 0.540 18 A N 1.330 124.108 122.820 -0.069 0.000 1.940 18 A HA -0.217 4.105 4.320 0.003 0.000 0.219 18 A C 2.013 179.536 177.584 -0.101 0.000 1.176 18 A CA 1.393 53.377 52.037 -0.089 0.000 0.631 18 A CB -0.801 18.173 19.000 -0.044 0.000 0.814 18 A HN 0.544 nan 8.150 nan 0.000 0.446 19 Y N -0.329 119.913 120.300 -0.097 0.000 2.574 19 Y HA 0.062 4.613 4.550 0.002 0.000 0.294 19 Y C 1.577 177.413 175.900 -0.107 0.000 1.142 19 Y CA 1.216 59.249 58.100 -0.111 0.000 1.314 19 Y CB -0.416 37.963 38.460 -0.135 0.000 0.991 19 Y HN 0.407 nan 8.280 nan 0.000 0.555 20 E N 0.431 120.092 120.200 -0.899 0.000 2.385 20 E HA -0.005 4.347 4.350 0.003 0.000 0.194 20 E C 0.611 177.031 176.600 -0.299 0.000 1.013 20 E CA 0.307 56.307 56.400 -0.667 0.000 0.866 20 E CB 0.138 29.431 29.700 -0.677 0.000 0.832 20 E HN 0.284 nan 8.360 nan 0.000 0.500 21 S N 0.482 116.038 115.700 -0.241 0.000 2.549 21 S HA 0.004 4.476 4.470 0.003 0.000 0.283 21 S C 1.234 175.764 174.600 -0.117 0.000 1.320 21 S CA -0.315 57.790 58.200 -0.158 0.000 1.058 21 S CB 0.916 64.017 63.200 -0.165 0.000 0.882 21 S HN 0.091 nan 8.310 nan 0.000 0.498 22 S N 4.838 120.501 115.700 -0.061 0.000 2.402 22 S HA -0.115 4.357 4.470 0.003 0.000 0.233 22 S C 1.513 176.020 174.600 -0.155 0.000 1.030 22 S CA 1.144 59.339 58.200 -0.008 0.000 1.003 22 S CB -0.384 62.945 63.200 0.216 0.000 0.813 22 S HN 0.753 nan 8.310 nan 0.000 0.477 23 L N 1.299 122.335 121.223 -0.311 0.000 2.650 23 L HA 0.183 4.525 4.340 0.003 0.000 0.235 23 L C 1.115 177.866 176.870 -0.199 0.000 1.149 23 L CA -0.461 54.146 54.840 -0.387 0.000 0.887 23 L CB -0.743 41.045 42.059 -0.452 0.000 1.021 23 L HN 0.202 nan 8.230 nan 0.000 0.441 24 A N -0.514 122.225 122.820 -0.136 0.000 2.483 24 A HA 0.084 4.406 4.320 0.003 0.000 0.238 24 A C -0.074 177.475 177.584 -0.058 0.000 1.070 24 A CA -0.077 51.909 52.037 -0.084 0.000 0.770 24 A CB 0.211 19.175 19.000 -0.059 0.000 1.008 24 A HN 0.347 nan 8.150 nan 0.000 0.497 25 C N 5.636 124.914 119.300 -0.037 0.000 2.362 25 C HA 0.590 5.052 4.460 0.003 0.000 0.309 25 C C -0.602 174.386 174.990 -0.003 0.000 1.110 25 C CA -0.873 58.133 59.018 -0.019 0.000 1.485 25 C CB -1.676 26.053 27.740 -0.018 0.000 1.949 25 C HN 0.625 nan 8.230 nan 0.000 0.419 26 I N 4.429 125.001 120.570 0.004 0.000 2.498 26 I HA 0.684 4.856 4.170 0.003 0.000 0.301 26 I C 0.610 176.753 176.117 0.045 0.000 0.984 26 I CA -0.404 60.913 61.300 0.028 0.000 1.204 26 I CB 1.275 39.291 38.000 0.028 0.000 1.362 26 I HN 0.714 nan 8.210 nan 0.000 0.471 27 A N 4.906 127.763 122.820 0.062 0.000 2.386 27 A HA 0.550 4.872 4.320 0.003 0.000 0.311 27 A C -1.014 176.598 177.584 0.047 0.000 1.068 27 A CA -0.508 51.552 52.037 0.037 0.000 0.743 27 A CB 1.291 20.285 19.000 -0.010 0.000 1.258 27 A HN 0.840 nan 8.150 nan 0.000 0.429 28 H N 2.921 121.912 119.070 -0.131 0.000 2.539 28 H HA 0.610 5.168 4.556 0.003 0.000 0.332 28 H C -1.587 173.550 175.328 -0.319 0.000 1.031 28 H CA -0.356 55.454 56.048 -0.398 0.000 1.206 28 H CB 0.816 30.291 29.762 -0.479 0.000 1.446 28 H HN 0.561 nan 8.280 nan 0.000 0.496 29 I N 4.759 124.819 120.570 -0.850 0.000 2.406 29 I HA 0.135 4.307 4.170 0.003 0.000 0.290 29 I C -0.379 175.352 176.117 -0.644 0.000 0.999 29 I CA -0.610 60.368 61.300 -0.537 0.000 1.124 29 I CB 1.942 39.713 38.000 -0.382 0.000 1.289 29 I HN 0.494 nan 8.210 nan 0.000 0.441 30 D N 7.380 127.575 120.400 -0.341 0.000 2.502 30 D HA 0.394 5.036 4.640 0.003 0.000 0.249 30 D C -0.887 175.366 176.300 -0.078 0.000 1.092 30 D CA -0.510 53.358 54.000 -0.220 0.000 0.839 30 D CB 1.939 42.701 40.800 -0.063 0.000 1.264 30 D HN 0.383 nan 8.370 nan 0.000 0.511 31 M N 3.432 122.986 119.600 -0.076 0.000 2.261 31 M HA 0.204 4.686 4.480 0.003 0.000 0.349 31 M C 0.137 176.505 176.300 0.114 0.000 1.305 31 M CA -0.542 54.778 55.300 0.032 0.000 1.240 31 M CB 0.358 32.942 32.600 -0.027 0.000 1.394 31 M HN 0.080 nan 8.290 nan 0.000 0.438 32 N N 2.163 120.956 118.700 0.154 0.000 2.525 32 N HA 0.277 5.019 4.740 0.003 0.000 0.271 32 N C 0.550 176.236 175.510 0.293 0.000 1.194 32 N CA 0.266 53.456 53.050 0.234 0.000 0.964 32 N CB 1.151 39.815 38.487 0.296 0.000 1.126 32 N HN 0.830 nan 8.380 nan 0.000 0.452 33 A N 1.104 124.047 122.820 0.206 0.000 2.745 33 A HA -0.250 4.072 4.320 0.003 0.000 0.296 33 A C 1.024 178.679 177.584 0.118 0.000 1.500 33 A CA 0.500 52.587 52.037 0.083 0.000 0.766 33 A CB -2.322 16.723 19.000 0.075 0.000 1.030 33 A HN 0.686 nan 8.150 nan 0.000 0.489 34 F N 0.133 120.066 119.950 -0.029 0.000 2.065 34 F HA -0.141 4.388 4.527 0.004 0.000 0.298 34 F C 1.701 177.558 175.800 0.095 0.000 1.112 34 F CA 2.785 60.785 58.000 -0.001 0.000 1.212 34 F CB -0.438 38.566 39.000 0.006 0.000 0.975 34 F HN 0.439 nan 8.300 nan 0.000 0.476 35 F N 0.584 120.266 119.950 -0.447 0.000 2.171 35 F HA -0.049 4.480 4.527 0.003 0.000 0.300 35 F C 2.673 178.262 175.800 -0.351 0.000 1.090 35 F CA 0.776 58.339 58.000 -0.728 0.000 1.293 35 F CB -1.918 36.539 39.000 -0.904 0.000 1.013 35 F HN 0.095 nan 8.300 nan 0.000 0.486 36 A N -0.312 122.494 122.820 -0.023 0.000 1.933 36 A HA -0.204 4.118 4.320 0.003 0.000 0.218 36 A C 2.208 179.815 177.584 0.038 0.000 1.175 36 A CA 1.417 53.454 52.037 0.001 0.000 0.628 36 A CB -0.718 18.274 19.000 -0.013 0.000 0.814 36 A HN 0.427 nan 8.150 nan 0.000 0.444 37 Q N -0.527 119.307 119.800 0.057 0.000 2.079 37 Q HA -0.108 4.234 4.340 0.003 0.000 0.200 37 Q C 2.194 178.328 176.000 0.224 0.000 0.974 37 Q CA 1.601 57.509 55.803 0.175 0.000 0.840 37 Q CB -0.361 28.551 28.738 0.290 0.000 0.898 37 Q HN 0.501 nan 8.270 nan 0.000 0.430 38 V N 1.599 121.531 119.914 0.029 0.000 2.343 38 V HA -0.227 3.895 4.120 0.003 0.000 0.247 38 V C 2.107 178.262 176.094 0.102 0.000 1.051 38 V CA 1.705 64.059 62.300 0.090 0.000 1.036 38 V CB -0.403 31.338 31.823 -0.137 0.000 0.654 38 V HN 0.312 nan 8.190 nan 0.000 0.451 39 E N -0.287 119.960 120.200 0.079 0.000 2.158 39 E HA -0.198 4.155 4.350 0.003 0.000 0.191 39 E C 2.170 178.774 176.600 0.006 0.000 0.982 39 E CA 0.897 57.313 56.400 0.027 0.000 0.823 39 E CB -0.307 29.421 29.700 0.047 0.000 0.766 39 E HN 0.721 nan 8.360 nan 0.000 0.468 40 Q N 0.235 120.059 119.800 0.039 0.000 2.030 40 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 40 Q C 1.999 178.010 176.000 0.018 0.000 0.986 40 Q CA 1.304 57.126 55.803 0.032 0.000 0.843 40 Q CB -0.004 28.769 28.738 0.058 0.000 0.904 40 Q HN 0.147 nan 8.270 nan 0.000 0.420 41 M N 0.260 119.884 119.600 0.041 0.000 2.159 41 M HA -0.134 4.348 4.480 0.003 0.000 0.263 41 M C 2.283 178.570 176.300 -0.021 0.000 1.063 41 M CA 1.506 56.803 55.300 -0.005 0.000 1.110 41 M CB -0.974 31.605 32.600 -0.036 0.000 1.374 41 M HN 0.280 nan 8.290 nan 0.000 0.411 42 R N -0.464 120.024 120.500 -0.020 0.000 2.081 42 R HA -0.119 4.223 4.340 0.003 0.000 0.235 42 R C 1.388 177.640 176.300 -0.081 0.000 1.131 42 R CA 1.465 57.528 56.100 -0.063 0.000 0.960 42 R CB -0.079 30.142 30.300 -0.130 0.000 0.856 42 R HN 0.364 nan 8.270 nan 0.000 0.436 43 C N 1.118 120.373 119.300 -0.076 0.000 2.480 43 C HA 0.321 4.783 4.460 0.003 0.000 0.317 43 C C 0.996 175.966 174.990 -0.033 0.000 1.300 43 C CA 0.061 59.042 59.018 -0.062 0.000 1.706 43 C CB -0.890 26.816 27.740 -0.057 0.000 1.840 43 C HN 0.790 nan 8.230 nan 0.000 0.596 44 G N 1.421 110.202 108.800 -0.030 0.000 2.341 44 G HA2 -0.262 3.700 3.960 0.003 0.000 0.292 44 G HA3 -0.262 3.700 3.960 0.003 0.000 0.292 44 G C -0.090 174.802 174.900 -0.013 0.000 1.021 44 G CA 0.293 45.380 45.100 -0.021 0.000 0.905 44 G HN 0.606 nan 8.290 nan 0.000 0.508 45 L N 0.067 121.285 121.223 -0.008 0.000 2.358 45 L HA 0.694 5.036 4.340 0.003 0.000 0.268 45 L C 1.254 178.128 176.870 0.008 0.000 1.032 45 L CA -0.502 54.338 54.840 0.001 0.000 0.805 45 L CB 1.607 43.668 42.059 0.003 0.000 1.253 45 L HN 0.350 nan 8.230 nan 0.000 0.452 46 S N -0.528 115.181 115.700 0.014 0.000 2.669 46 S HA 0.188 4.660 4.470 0.003 0.000 0.270 46 S C 0.606 175.228 174.600 0.037 0.000 1.225 46 S CA -0.617 57.596 58.200 0.021 0.000 0.991 46 S CB 1.119 64.332 63.200 0.022 0.000 0.987 46 S HN 0.749 nan 8.310 nan 0.000 0.552 47 K N -0.404 120.023 120.400 0.045 0.000 2.432 47 K HA 0.067 4.389 4.320 0.003 0.000 0.196 47 K C 1.398 178.043 176.600 0.075 0.000 1.038 47 K CA 1.116 57.444 56.287 0.068 0.000 0.986 47 K CB -0.089 32.454 32.500 0.070 0.000 0.782 47 K HN 0.738 nan 8.250 nan 0.000 0.485 48 E N 1.077 121.314 120.200 0.061 0.000 2.474 48 E HA -0.007 4.345 4.350 0.003 0.000 0.195 48 E C -0.556 176.087 176.600 0.071 0.000 1.039 48 E CA -0.214 56.226 56.400 0.067 0.000 0.881 48 E CB 0.405 30.136 29.700 0.052 0.000 0.970 48 E HN 0.282 nan 8.360 nan 0.000 0.486 49 D N 2.569 123.002 120.400 0.055 0.000 2.348 49 D HA 0.045 4.687 4.640 0.003 0.000 0.253 49 D C -2.158 174.165 176.300 0.038 0.000 1.161 49 D CA -1.675 52.349 54.000 0.040 0.000 0.876 49 D CB 1.376 42.190 40.800 0.022 0.000 1.160 49 D HN 0.117 nan 8.370 nan 0.000 0.459 50 P HA -0.005 nan 4.420 nan 0.000 0.237 50 P C 0.030 177.300 177.300 -0.050 0.000 1.788 50 P CA -0.263 62.839 63.100 0.004 0.000 1.061 50 P CB 0.039 31.705 31.700 -0.056 0.000 1.967 51 V N 2.188 122.084 119.914 -0.030 0.000 2.743 51 V HA 0.558 4.680 4.120 0.003 0.000 0.301 51 V C -0.682 175.365 176.094 -0.078 0.000 1.057 51 V CA -0.553 61.713 62.300 -0.056 0.000 1.006 51 V CB 2.060 33.867 31.823 -0.027 0.000 1.024 51 V HN 0.049 nan 8.190 nan 0.000 0.473 52 V N 5.132 124.978 119.914 -0.114 0.000 2.623 52 V HA 0.374 4.496 4.120 0.003 0.000 0.304 52 V C -0.297 175.725 176.094 -0.120 0.000 1.054 52 V CA -0.511 61.711 62.300 -0.131 0.000 0.882 52 V CB 1.628 33.346 31.823 -0.175 0.000 1.002 52 V HN 1.301 nan 8.190 nan 0.000 0.424 53 C N 7.101 126.349 119.300 -0.088 0.000 2.415 53 C HA 0.758 5.220 4.460 0.003 0.000 0.369 53 C C -0.040 174.893 174.990 -0.094 0.000 1.279 53 C CA -0.106 58.879 59.018 -0.054 0.000 1.886 53 C CB -0.096 27.637 27.740 -0.010 0.000 2.468 53 C HN 0.686 nan 8.230 nan 0.000 0.553 54 V N 6.823 126.669 119.914 -0.113 0.000 2.628 54 V HA 0.518 4.640 4.120 0.003 0.000 0.306 54 V C -0.360 175.466 176.094 -0.448 0.000 1.045 54 V CA -0.379 61.824 62.300 -0.161 0.000 0.905 54 V CB 1.693 33.495 31.823 -0.035 0.000 0.997 54 V HN 0.856 nan 8.190 nan 0.000 0.436 55 Q N 3.809 123.362 119.800 -0.411 0.000 2.309 55 Q HA 0.383 4.725 4.340 0.003 0.000 0.270 55 Q C -0.507 175.317 176.000 -0.293 0.000 1.023 55 Q CA -0.328 55.030 55.803 -0.741 0.000 0.758 55 Q CB 1.209 29.614 28.738 -0.554 0.000 1.247 55 Q HN 0.826 nan 8.270 nan 0.000 0.455 56 W N 2.396 123.894 121.300 0.331 0.000 2.459 56 W HA -0.449 4.212 4.660 0.003 0.000 0.294 56 W C 0.639 177.314 176.519 0.260 0.000 1.687 56 W CA 0.969 58.502 57.345 0.314 0.000 1.733 56 W CB -1.238 28.342 29.460 0.199 0.000 0.919 56 W HN 0.720 nan 8.180 nan 0.000 0.472 57 N N 0.461 119.440 118.700 0.465 0.000 2.203 57 N HA 0.169 4.911 4.740 0.003 0.000 0.207 57 N C -0.650 174.978 175.510 0.196 0.000 1.130 57 N CA 0.331 53.560 53.050 0.299 0.000 0.861 57 N CB 0.356 38.980 38.487 0.229 0.000 1.005 57 N HN 0.190 nan 8.380 nan 0.000 0.507 58 S N 0.119 115.920 115.700 0.168 0.000 2.621 58 S HA 0.533 5.005 4.470 0.003 0.000 0.302 58 S C -0.286 174.322 174.600 0.014 0.000 1.093 58 S CA -0.799 57.450 58.200 0.081 0.000 1.017 58 S CB 1.914 65.164 63.200 0.083 0.000 1.077 58 S HN 0.006 nan 8.310 nan 0.000 0.517 59 I N 1.854 122.412 120.570 -0.020 0.000 2.336 59 I HA 0.309 4.481 4.170 0.003 0.000 0.292 59 I C 0.960 177.030 176.117 -0.078 0.000 0.991 59 I CA -0.583 60.678 61.300 -0.065 0.000 1.227 59 I CB 1.267 39.220 38.000 -0.078 0.000 1.366 59 I HN 0.802 nan 8.210 nan 0.000 0.466 60 I N 2.867 123.377 120.570 -0.101 0.000 3.790 60 I HA 0.511 4.683 4.170 0.003 0.000 0.305 60 I C 0.658 176.656 176.117 -0.199 0.000 1.253 60 I CA 0.144 61.366 61.300 -0.131 0.000 1.355 60 I CB 0.527 38.464 38.000 -0.104 0.000 1.137 60 I HN 0.474 nan 8.210 nan 0.000 0.435 61 A N 1.377 124.095 122.820 -0.170 0.000 2.422 61 A HA 0.757 5.079 4.320 0.003 0.000 0.302 61 A C -0.989 176.507 177.584 -0.147 0.000 1.041 61 A CA -0.418 51.507 52.037 -0.187 0.000 0.708 61 A CB 1.925 20.819 19.000 -0.177 0.000 1.257 61 A HN 0.038 nan 8.150 nan 0.000 0.414 62 V N 2.259 122.071 119.914 -0.171 0.000 2.483 62 V HA 0.523 4.645 4.120 0.003 0.000 0.297 62 V C 0.597 176.562 176.094 -0.215 0.000 1.027 62 V CA -0.419 61.778 62.300 -0.171 0.000 0.855 62 V CB 1.345 33.060 31.823 -0.180 0.000 0.995 62 V HN 1.134 nan 8.190 nan 0.000 0.424 63 S N 3.335 118.959 115.700 -0.128 0.000 2.584 63 S HA 0.276 4.748 4.470 0.003 0.000 0.270 63 S C 0.689 175.211 174.600 -0.129 0.000 1.346 63 S CA -0.063 58.095 58.200 -0.069 0.000 1.018 63 S CB 0.399 63.617 63.200 0.030 0.000 0.899 63 S HN 0.533 nan 8.310 nan 0.000 0.542 64 Y N 1.020 121.338 120.300 0.029 0.000 2.293 64 Y HA 0.032 4.584 4.550 0.003 0.000 0.291 64 Y C 2.736 178.658 175.900 0.036 0.000 1.137 64 Y CA 1.243 59.358 58.100 0.026 0.000 1.202 64 Y CB -0.925 37.549 38.460 0.024 0.000 0.990 64 Y HN 0.862 nan 8.280 nan 0.000 0.537 65 A N 0.170 123.094 122.820 0.173 0.000 1.902 65 A HA -0.172 4.150 4.320 0.003 0.000 0.217 65 A C 2.422 180.122 177.584 0.194 0.000 1.181 65 A CA 1.811 53.938 52.037 0.151 0.000 0.623 65 A CB -1.160 17.922 19.000 0.137 0.000 0.818 65 A HN 0.393 nan 8.150 nan 0.000 0.443 66 A N -0.450 122.446 122.820 0.127 0.000 2.015 66 A HA -0.106 4.216 4.320 0.003 0.000 0.219 66 A C 2.163 179.844 177.584 0.162 0.000 1.163 66 A CA 1.216 53.334 52.037 0.136 0.000 0.646 66 A CB -0.388 18.609 19.000 -0.004 0.000 0.806 66 A HN 0.541 nan 8.150 nan 0.000 0.448 67 R N -0.301 120.233 120.500 0.057 0.000 2.236 67 R HA 0.012 4.354 4.340 0.003 0.000 0.208 67 R C 1.594 177.906 176.300 0.020 0.000 1.036 67 R CA 0.819 56.925 56.100 0.010 0.000 1.001 67 R CB -0.162 30.098 30.300 -0.068 0.000 0.896 67 R HN 0.491 nan 8.270 nan 0.000 0.464 68 K N 0.016 120.416 120.400 -0.001 0.000 2.281 68 K HA -0.148 4.174 4.320 0.003 0.000 0.203 68 K C 0.720 177.158 176.600 -0.270 0.000 1.046 68 K CA 1.287 57.473 56.287 -0.168 0.000 0.938 68 K CB 0.020 32.328 32.500 -0.320 0.000 0.737 68 K HN 0.260 nan 8.250 nan 0.000 0.458 69 Y N -0.279 120.011 120.300 -0.016 0.000 2.470 69 Y HA 0.160 4.712 4.550 0.003 0.000 0.284 69 Y C 1.322 177.208 175.900 -0.024 0.000 1.188 69 Y CA 0.170 58.258 58.100 -0.019 0.000 1.269 69 Y CB 0.639 39.085 38.460 -0.024 0.000 1.094 69 Y HN 0.183 nan 8.280 nan 0.000 0.518 70 G N 0.789 109.631 108.800 0.069 0.000 2.148 70 G HA2 -0.305 3.657 3.960 0.003 0.000 0.254 70 G HA3 -0.305 3.657 3.960 0.003 0.000 0.254 70 G C 0.112 175.027 174.900 0.026 0.000 0.981 70 G CA -0.019 45.100 45.100 0.033 0.000 0.670 70 G HN 0.346 nan 8.290 nan 0.000 0.528 71 I N 1.756 122.347 120.570 0.035 0.000 2.474 71 I HA 0.485 4.657 4.170 0.003 0.000 0.287 71 I C 0.954 177.049 176.117 -0.037 0.000 1.048 71 I CA 0.465 61.762 61.300 -0.005 0.000 1.383 71 I CB 1.357 39.348 38.000 -0.015 0.000 1.412 71 I HN 0.398 nan 8.210 nan 0.000 0.531 72 S N 5.416 121.089 115.700 -0.045 0.000 2.697 72 S HA 0.498 4.970 4.470 0.003 0.000 0.289 72 S C 0.617 175.179 174.600 -0.062 0.000 1.149 72 S CA -0.995 57.168 58.200 -0.061 0.000 0.850 72 S CB 1.998 65.169 63.200 -0.049 0.000 1.151 72 S HN 0.593 nan 8.310 nan 0.000 0.491 73 R N -0.103 120.354 120.500 -0.071 0.000 2.096 73 R HA -0.050 4.292 4.340 0.003 0.000 0.235 73 R C 1.774 178.049 176.300 -0.041 0.000 1.127 73 R CA 1.581 57.642 56.100 -0.066 0.000 0.968 73 R CB -0.584 29.670 30.300 -0.076 0.000 0.861 73 R HN 0.591 nan 8.270 nan 0.000 0.440 74 M N 0.983 120.564 119.600 -0.032 0.000 2.331 74 M HA -0.115 4.367 4.480 0.003 0.000 0.260 74 M C -0.143 176.150 176.300 -0.012 0.000 1.072 74 M CA 1.067 56.356 55.300 -0.019 0.000 1.065 74 M CB -1.066 31.524 32.600 -0.017 0.000 1.392 74 M HN -0.058 nan 8.290 nan 0.000 0.427 75 D N 1.238 121.628 120.400 -0.017 0.000 2.304 75 D HA 0.259 4.901 4.640 0.003 0.000 0.247 75 D C 0.751 177.049 176.300 -0.003 0.000 1.089 75 D CA -0.018 53.976 54.000 -0.010 0.000 0.910 75 D CB 0.821 41.609 40.800 -0.019 0.000 1.199 75 D HN 0.242 nan 8.370 nan 0.000 0.426 76 T N -1.647 112.915 114.554 0.013 0.000 2.816 76 T HA 0.288 4.640 4.350 0.003 0.000 0.282 76 T C 1.737 176.447 174.700 0.017 0.000 0.993 76 T CA -0.673 61.446 62.100 0.031 0.000 0.994 76 T CB 0.480 69.381 68.868 0.055 0.000 1.025 76 T HN 0.306 nan 8.240 nan 0.000 0.529 77 I N 0.431 121.024 120.570 0.037 0.000 2.286 77 I HA -0.193 3.979 4.170 0.003 0.000 0.248 77 I C 2.758 178.884 176.117 0.014 0.000 1.115 77 I CA 1.134 62.433 61.300 -0.003 0.000 1.392 77 I CB -0.683 37.343 38.000 0.043 0.000 1.065 77 I HN 0.567 nan 8.210 nan 0.000 0.418 78 Q N 1.221 121.060 119.800 0.065 0.000 2.050 78 Q HA -0.210 4.132 4.340 0.003 0.000 0.202 78 Q C 2.095 178.112 176.000 0.028 0.000 0.980 78 Q CA 1.642 57.482 55.803 0.063 0.000 0.840 78 Q CB -0.347 28.436 28.738 0.076 0.000 0.898 78 Q HN 0.519 nan 8.270 nan 0.000 0.424 79 E N 0.058 120.270 120.200 0.020 0.000 2.106 79 E HA -0.115 4.238 4.350 0.003 0.000 0.192 79 E C 1.872 178.467 176.600 -0.008 0.000 0.984 79 E CA 0.880 57.285 56.400 0.008 0.000 0.806 79 E CB -0.162 29.544 29.700 0.010 0.000 0.750 79 E HN 0.399 nan 8.360 nan 0.000 0.458 80 A N 0.769 123.574 122.820 -0.026 0.000 2.015 80 A HA -0.082 4.240 4.320 0.003 0.000 0.219 80 A C 2.067 179.608 177.584 -0.072 0.000 1.163 80 A CA 0.749 52.755 52.037 -0.052 0.000 0.646 80 A CB -0.332 18.620 19.000 -0.080 0.000 0.806 80 A HN 0.149 nan 8.150 nan 0.000 0.448 81 L N -0.893 120.292 121.223 -0.063 0.000 2.313 81 L HA -0.058 4.284 4.340 0.003 0.000 0.214 81 L C 2.118 178.963 176.870 -0.042 0.000 1.119 81 L CA 0.857 55.656 54.840 -0.068 0.000 0.809 81 L CB -0.123 41.912 42.059 -0.039 0.000 0.933 81 L HN 0.316 nan 8.230 nan 0.000 0.449 82 K N -0.241 120.147 120.400 -0.020 0.000 2.418 82 K HA -0.046 4.276 4.320 0.003 0.000 0.195 82 K C 1.695 178.293 176.600 -0.003 0.000 1.035 82 K CA 0.479 56.763 56.287 -0.006 0.000 1.003 82 K CB 0.253 32.757 32.500 0.006 0.000 0.793 82 K HN 0.321 nan 8.250 nan 0.000 0.494 83 K N -0.163 120.231 120.400 -0.010 0.000 2.166 83 K HA 0.014 4.336 4.320 0.003 0.000 0.201 83 K C 0.789 177.383 176.600 -0.010 0.000 1.052 83 K CA 0.489 56.786 56.287 0.017 0.000 0.969 83 K CB 0.394 32.913 32.500 0.032 0.000 0.761 83 K HN 0.003 nan 8.250 nan 0.000 0.459 84 C N 2.012 121.233 119.300 -0.133 0.000 2.919 84 C HA 0.202 4.664 4.460 0.003 0.000 0.337 84 C C 1.504 176.354 174.990 -0.233 0.000 1.039 84 C CA -0.739 58.089 59.018 -0.317 0.000 1.373 84 C CB 0.016 27.290 27.740 -0.777 0.000 1.843 84 C HN 0.540 nan 8.230 nan 0.000 0.493 85 S N 3.039 118.652 115.700 -0.144 0.000 2.442 85 S HA -0.130 4.342 4.470 0.003 0.000 0.236 85 S C 1.082 175.617 174.600 -0.109 0.000 1.007 85 S CA 1.403 59.545 58.200 -0.095 0.000 0.965 85 S CB -0.299 62.873 63.200 -0.047 0.000 0.773 85 S HN 0.835 nan 8.310 nan 0.000 0.504 86 N N 1.130 119.736 118.700 -0.158 0.000 2.383 86 N HA 0.245 4.987 4.740 0.003 0.000 0.192 86 N C 0.009 175.419 175.510 -0.167 0.000 1.141 86 N CA -0.096 52.873 53.050 -0.136 0.000 0.851 86 N CB -0.501 37.915 38.487 -0.119 0.000 0.976 86 N HN 0.359 nan 8.380 nan 0.000 0.465 87 L N 1.175 122.267 121.223 -0.218 0.000 2.573 87 L HA -0.020 4.322 4.340 0.003 0.000 0.290 87 L C 0.186 176.939 176.870 -0.194 0.000 1.247 87 L CA 0.782 55.486 54.840 -0.227 0.000 0.876 87 L CB 0.298 42.205 42.059 -0.253 0.000 1.123 87 L HN 0.068 nan 8.230 nan 0.000 0.505 88 I N 6.654 127.117 120.570 -0.178 0.000 2.557 88 I HA 0.260 4.432 4.170 0.003 0.000 0.277 88 I C -2.119 173.870 176.117 -0.213 0.000 1.106 88 I CA -1.649 59.564 61.300 -0.145 0.000 1.180 88 I CB 0.707 38.664 38.000 -0.071 0.000 1.392 88 I HN 0.483 nan 8.210 nan 0.000 0.506 89 P HA 0.308 nan 4.420 nan 0.000 0.276 89 P C -0.548 176.600 177.300 -0.253 0.000 1.235 89 P CA 0.102 62.845 63.100 -0.595 0.000 0.772 89 P CB 1.347 32.125 31.700 -1.536 0.000 0.871 90 I N 2.729 123.259 120.570 -0.067 0.000 2.499 90 I HA 0.257 4.430 4.170 0.003 0.000 0.288 90 I C 0.557 176.818 176.117 0.240 0.000 1.048 90 I CA -0.863 60.535 61.300 0.164 0.000 1.062 90 I CB 1.788 39.837 38.000 0.082 0.000 1.238 90 I HN 0.410 nan 8.210 nan 0.000 0.426 91 H N 4.875 124.152 119.070 0.346 0.000 2.562 91 H HA 0.230 4.788 4.556 0.003 0.000 0.352 91 H C -0.142 175.320 175.328 0.223 0.000 1.125 91 H CA -0.086 56.124 56.048 0.270 0.000 1.379 91 H CB 1.609 31.532 29.762 0.267 0.000 1.464 91 H HN 0.735 nan 8.280 nan 0.000 0.563 92 T N 1.143 115.689 114.554 -0.012 0.000 2.855 92 T HA 0.295 4.647 4.350 0.003 0.000 0.322 92 T C 0.616 175.336 174.700 0.033 0.000 1.088 92 T CA -0.374 61.757 62.100 0.051 0.000 1.104 92 T CB 0.395 69.193 68.868 -0.117 0.000 0.996 92 T HN 0.682 nan 8.240 nan 0.000 0.549 93 A N 1.340 123.836 122.820 -0.541 0.000 2.520 93 A HA 0.512 4.834 4.320 0.003 0.000 0.235 93 A C 0.601 178.027 177.584 -0.264 0.000 1.065 93 A CA -0.153 51.450 52.037 -0.722 0.000 0.764 93 A CB -0.585 17.654 19.000 -1.269 0.000 1.002 93 A HN 1.829 nan 8.150 nan 0.000 0.502 94 V N -0.921 118.947 119.914 -0.077 0.000 2.925 94 V HA 0.751 4.873 4.120 0.003 0.000 0.311 94 V C -0.595 175.575 176.094 0.126 0.000 1.104 94 V CA -1.080 61.287 62.300 0.112 0.000 0.954 94 V CB 1.386 33.361 31.823 0.253 0.000 1.022 94 V HN 0.649 nan 8.190 nan 0.000 0.427 95 F N 1.945 122.076 119.950 0.301 0.000 2.412 95 F HA 0.492 5.021 4.527 0.004 0.000 0.348 95 F C 0.812 176.744 175.800 0.221 0.000 1.102 95 F CA 0.025 58.148 58.000 0.205 0.000 1.196 95 F CB 1.061 40.181 39.000 0.200 0.000 1.144 95 F HN 0.551 nan 8.300 nan 0.000 0.541 96 K N 3.775 124.274 120.400 0.166 0.000 2.172 96 K HA 0.140 4.463 4.320 0.003 0.000 0.276 96 K C -0.058 176.360 176.600 -0.304 0.000 1.013 96 K CA -0.803 55.377 56.287 -0.179 0.000 0.913 96 K CB 0.833 33.194 32.500 -0.233 0.000 1.055 96 K HN 0.590 nan 8.250 nan 0.000 0.461 97 K N 2.436 122.479 120.400 -0.596 0.000 2.511 97 K HA -0.164 4.158 4.320 0.003 0.000 0.277 97 K C 0.565 176.783 176.600 -0.637 0.000 1.025 97 K CA 1.567 57.224 56.287 -1.050 0.000 1.112 97 K CB -0.207 31.436 32.500 -1.428 0.000 0.859 97 K HN 0.883 nan 8.250 nan 0.000 0.485 98 G N 2.914 111.384 108.800 -0.550 0.000 2.225 98 G HA2 -0.265 3.698 3.960 0.003 0.000 0.254 98 G HA3 -0.265 3.698 3.960 0.003 0.000 0.254 98 G C -0.302 174.471 174.900 -0.211 0.000 0.988 98 G CA 0.353 45.253 45.100 -0.334 0.000 0.625 98 G HN 0.680 nan 8.290 nan 0.000 0.527 99 E N 0.874 120.941 120.200 -0.222 0.000 2.204 99 E HA 0.433 4.785 4.350 0.003 0.000 0.276 99 E C -0.022 176.519 176.600 -0.098 0.000 0.974 99 E CA -0.138 56.140 56.400 -0.204 0.000 0.815 99 E CB 0.879 30.285 29.700 -0.491 0.000 1.119 99 E HN 0.315 nan 8.360 nan 0.000 0.393 100 D N 1.881 122.314 120.400 0.056 0.000 2.336 100 D HA 0.047 4.689 4.640 0.003 0.000 0.228 100 D C -0.220 176.319 176.300 0.399 0.000 1.120 100 D CA -0.156 53.962 54.000 0.197 0.000 0.839 100 D CB -0.560 40.352 40.800 0.187 0.000 0.932 100 D HN 0.255 nan 8.370 nan 0.000 0.509 101 F N -1.564 118.562 119.950 0.293 0.000 2.631 101 F HA 0.626 5.155 4.527 0.003 0.000 0.308 101 F C -0.656 175.068 175.800 -0.126 0.000 1.097 101 F CA -2.002 56.044 58.000 0.075 0.000 0.952 101 F CB 0.757 39.666 39.000 -0.152 0.000 1.307 101 F HN -0.084 nan 8.300 nan 0.000 0.450 102 W N 1.814 122.829 121.300 -0.476 0.000 2.390 102 W HA 0.810 5.472 4.660 0.003 0.000 0.362 102 W C -1.548 174.819 176.519 -0.253 0.000 1.206 102 W CA -0.918 55.945 57.345 -0.802 0.000 1.355 102 W CB 1.150 29.872 29.460 -1.229 0.000 1.278 102 W HN 1.022 nan 8.180 nan 0.000 0.653 103 Q N 0.534 120.432 119.800 0.162 0.000 2.545 103 Q HA 0.262 4.604 4.340 0.003 0.000 0.273 103 Q C -2.381 173.565 176.000 -0.089 0.000 0.975 103 Q CA -0.653 55.185 55.803 0.057 0.000 0.876 103 Q CB 2.299 31.036 28.738 -0.001 0.000 1.472 103 Q HN 0.595 nan 8.270 nan 0.000 0.389 104 Y N 1.568 121.856 120.300 -0.020 0.000 2.308 104 Y HA 0.313 4.865 4.550 0.004 0.000 0.329 104 Y C -0.004 175.748 175.900 -0.246 0.000 1.111 104 Y CA -0.292 57.773 58.100 -0.059 0.000 1.179 104 Y CB 1.066 39.547 38.460 0.036 0.000 1.201 104 Y HN 0.487 nan 8.280 nan 0.000 0.483 105 H N 3.127 122.331 119.070 0.224 0.000 2.572 105 H HA 0.157 4.715 4.556 0.003 0.000 0.248 105 H C -0.867 174.529 175.328 0.113 0.000 1.397 105 H CA -0.669 55.441 56.048 0.103 0.000 1.319 105 H CB 0.098 29.847 29.762 -0.020 0.000 1.452 105 H HN 0.696 nan 8.280 nan 0.000 0.535 106 D N 0.710 121.224 120.400 0.190 0.000 2.372 106 D HA 0.120 4.762 4.640 0.003 0.000 0.243 106 D C 1.397 177.771 176.300 0.123 0.000 1.121 106 D CA 0.566 54.654 54.000 0.147 0.000 0.898 106 D CB 1.171 42.017 40.800 0.077 0.000 1.202 106 D HN 0.790 nan 8.370 nan 0.000 0.428 107 G N 1.081 109.965 108.800 0.138 0.000 2.249 107 G HA2 -0.251 3.711 3.960 0.003 0.000 0.273 107 G HA3 -0.251 3.711 3.960 0.003 0.000 0.273 107 G C 0.012 174.914 174.900 0.003 0.000 1.036 107 G CA 0.239 45.399 45.100 0.100 0.000 0.824 107 G HN 0.558 nan 8.290 nan 0.000 0.504 108 C N -1.001 118.277 119.300 -0.036 0.000 2.698 108 C HA 1.013 5.475 4.460 0.003 0.000 0.309 108 C C 0.622 175.343 174.990 -0.448 0.000 1.186 108 C CA 0.202 59.095 59.018 -0.208 0.000 1.474 108 C CB 1.503 29.172 27.740 -0.119 0.000 2.020 108 C HN 1.718 nan 8.230 nan 0.000 0.474 109 G N 0.710 109.063 108.800 -0.745 0.000 2.325 109 G HA2 0.392 4.354 3.960 0.003 0.000 0.297 109 G HA3 0.392 4.354 3.960 0.003 0.000 0.297 109 G C 0.233 174.621 174.900 -0.853 0.000 1.448 109 G CA 0.317 44.706 45.100 -1.184 0.000 0.838 109 G HN 1.091 nan 8.290 nan 0.000 0.579 110 S N -1.474 114.015 115.700 -0.352 0.000 2.561 110 S HA -0.013 4.459 4.470 0.003 0.000 0.225 110 S C 1.583 176.189 174.600 0.011 0.000 0.977 110 S CA 1.574 59.741 58.200 -0.056 0.000 0.926 110 S CB -0.489 62.808 63.200 0.161 0.000 0.769 110 S HN 1.246 nan 8.310 nan 0.000 0.533 111 W N 1.963 123.305 121.300 0.070 0.000 3.114 111 W HA 0.519 5.180 4.660 0.003 0.000 0.279 111 W C 0.265 176.806 176.519 0.037 0.000 1.277 111 W CA -0.186 57.190 57.345 0.050 0.000 1.630 111 W CB -0.604 28.884 29.460 0.048 0.000 1.087 111 W HN 0.136 nan 8.180 nan 0.000 0.637 112 V N 1.382 121.032 119.914 -0.439 0.000 2.546 112 V HA 0.286 4.408 4.120 0.003 0.000 0.284 112 V C 1.296 177.319 176.094 -0.119 0.000 1.050 112 V CA -0.459 61.703 62.300 -0.229 0.000 0.981 112 V CB 1.831 33.453 31.823 -0.335 0.000 0.990 112 V HN 0.137 nan 8.190 nan 0.000 0.474 113 Q N 1.329 121.106 119.800 -0.039 0.000 2.083 113 Q HA -0.029 4.313 4.340 0.003 0.000 0.198 113 Q C 0.866 176.843 176.000 -0.037 0.000 0.969 113 Q CA 1.077 56.867 55.803 -0.021 0.000 0.838 113 Q CB -0.457 28.284 28.738 0.005 0.000 0.900 113 Q HN 0.998 nan 8.270 nan 0.000 0.436 114 D N 1.852 122.226 120.400 -0.044 0.000 2.554 114 D HA -0.063 4.579 4.640 0.003 0.000 0.251 114 D C -1.675 174.590 176.300 -0.058 0.000 1.213 114 D CA -1.061 52.913 54.000 -0.043 0.000 0.900 114 D CB 0.987 41.762 40.800 -0.042 0.000 1.135 114 D HN -0.032 nan 8.370 nan 0.000 0.522 115 P HA -0.087 nan 4.420 nan 0.000 0.222 115 P C 0.918 178.188 177.300 -0.050 0.000 1.147 115 P CA 1.045 64.119 63.100 -0.045 0.000 0.790 115 P CB 0.203 31.886 31.700 -0.029 0.000 0.780 116 A N 0.452 123.246 122.820 -0.044 0.000 1.877 116 A HA -0.167 4.155 4.320 0.003 0.000 0.216 116 A C 1.502 179.048 177.584 -0.064 0.000 1.186 116 A CA 1.382 53.393 52.037 -0.043 0.000 0.620 116 A CB -0.918 18.064 19.000 -0.029 0.000 0.822 116 A HN 0.174 nan 8.150 nan 0.000 0.443 117 K N 1.016 121.368 120.400 -0.081 0.000 3.001 117 K HA 0.175 4.497 4.320 0.003 0.000 0.257 117 K C -0.581 175.913 176.600 -0.177 0.000 1.290 117 K CA -0.080 56.140 56.287 -0.113 0.000 1.252 117 K CB 0.179 32.618 32.500 -0.102 0.000 1.656 117 K HN 0.421 nan 8.250 nan 0.000 0.351 118 Q N 0.671 120.370 119.800 -0.168 0.000 2.297 118 Q HA 0.458 4.801 4.340 0.003 0.000 0.268 118 Q C -0.104 175.753 176.000 -0.238 0.000 1.045 118 Q CA -0.671 55.017 55.803 -0.192 0.000 0.861 118 Q CB 2.185 30.849 28.738 -0.122 0.000 1.344 118 Q HN 0.305 nan 8.270 nan 0.000 0.452 119 I N 1.381 121.807 120.570 -0.241 0.000 2.502 119 I HA 0.156 4.328 4.170 0.003 0.000 0.276 119 I C -0.290 175.805 176.117 -0.038 0.000 1.057 119 I CA -0.560 60.557 61.300 -0.306 0.000 1.163 119 I CB 1.213 38.920 38.000 -0.487 0.000 1.288 119 I HN 0.325 nan 8.210 nan 0.000 0.479 120 S N 3.761 119.484 115.700 0.038 0.000 2.525 120 S HA 0.024 4.496 4.470 0.003 0.000 0.285 120 S C 1.128 175.756 174.600 0.046 0.000 1.283 120 S CA -0.591 57.652 58.200 0.071 0.000 1.072 120 S CB 2.083 65.339 63.200 0.092 0.000 0.867 120 S HN 0.519 nan 8.310 nan 0.000 0.492 121 V N 2.571 122.323 119.914 -0.269 0.000 2.490 121 V HA -0.164 3.958 4.120 0.003 0.000 0.250 121 V C 2.335 178.247 176.094 -0.303 0.000 1.061 121 V CA 1.991 63.823 62.300 -0.779 0.000 1.064 121 V CB -0.532 30.685 31.823 -1.009 0.000 0.670 121 V HN 1.033 nan 8.190 nan 0.000 0.461 122 E N 0.179 120.315 120.200 -0.107 0.000 2.110 122 E HA -0.213 4.139 4.350 0.003 0.000 0.193 122 E C 1.156 177.860 176.600 0.172 0.000 0.988 122 E CA 1.544 57.954 56.400 0.017 0.000 0.804 122 E CB -0.005 29.699 29.700 0.006 0.000 0.745 122 E HN 0.921 nan 8.360 nan 0.000 0.458 123 D N -1.678 118.799 120.400 0.128 0.000 2.462 123 D HA 0.066 4.708 4.640 0.003 0.000 0.221 123 D C -0.416 175.831 176.300 -0.088 0.000 1.173 123 D CA -0.146 53.862 54.000 0.013 0.000 0.831 123 D CB -0.296 40.383 40.800 -0.201 0.000 1.001 123 D HN 0.107 nan 8.370 nan 0.000 0.499 124 H N -0.451 118.846 119.070 0.377 0.000 2.821 124 H HA 0.560 5.118 4.556 0.003 0.000 0.373 124 H C -0.823 174.913 175.328 0.681 0.000 1.165 124 H CA -0.859 55.477 56.048 0.479 0.000 1.154 124 H CB 2.405 32.443 29.762 0.461 0.000 1.765 124 H HN -0.208 nan 8.280 nan 0.000 0.549 125 K N 1.671 122.555 120.400 0.808 0.000 2.371 125 K HA 0.446 4.768 4.320 0.003 0.000 0.251 125 K C -1.165 175.797 176.600 0.603 0.000 0.934 125 K CA -0.771 55.946 56.287 0.717 0.000 0.798 125 K CB 2.006 34.907 32.500 0.670 0.000 1.204 125 K HN 0.313 nan 8.250 nan 0.000 0.427 126 V N 2.147 122.326 119.914 0.441 0.000 2.614 126 V HA 0.112 4.234 4.120 0.003 0.000 0.291 126 V C 0.221 176.440 176.094 0.207 0.000 1.049 126 V CA -0.116 62.301 62.300 0.195 0.000 1.038 126 V CB 1.410 33.245 31.823 0.021 0.000 0.980 126 V HN 0.743 nan 8.190 nan 0.000 0.481 127 S N 4.263 119.952 115.700 -0.018 0.000 2.437 127 S HA 0.544 5.016 4.470 0.003 0.000 0.305 127 S C 0.233 174.607 174.600 -0.377 0.000 1.109 127 S CA -0.735 57.359 58.200 -0.177 0.000 1.099 127 S CB 0.743 63.559 63.200 -0.640 0.000 1.004 127 S HN 0.592 nan 8.310 nan 0.000 0.475 128 L N 4.417 125.508 121.223 -0.221 0.000 2.741 128 L HA 0.326 4.668 4.340 0.003 0.000 0.237 128 L C 2.082 178.734 176.870 -0.364 0.000 1.178 128 L CA -0.000 54.712 54.840 -0.214 0.000 0.973 128 L CB -0.177 41.916 42.059 0.056 0.000 1.255 128 L HN 0.734 nan 8.230 nan 0.000 0.498 129 E N 1.800 121.697 120.200 -0.505 0.000 2.085 129 E HA -0.194 4.158 4.350 0.003 0.000 0.194 129 E C -0.666 175.665 176.600 -0.448 0.000 0.994 129 E CA 1.281 57.457 56.400 -0.373 0.000 0.801 129 E CB -0.331 29.209 29.700 -0.267 0.000 0.743 129 E HN 0.312 nan 8.360 nan 0.000 0.453 130 P HA -0.147 nan 4.420 nan 0.000 0.218 130 P C 0.406 177.389 177.300 -0.528 0.000 1.148 130 P CA 1.317 64.032 63.100 -0.642 0.000 0.822 130 P CB -0.169 31.029 31.700 -0.836 0.000 0.784 131 Y N -0.647 119.444 120.300 -0.349 0.000 2.243 131 Y HA -0.029 4.523 4.550 0.003 0.000 0.293 131 Y C 2.597 178.527 175.900 0.051 0.000 1.124 131 Y CA 0.500 58.423 58.100 -0.295 0.000 1.159 131 Y CB -0.646 37.378 38.460 -0.726 0.000 1.008 131 Y HN -0.211 nan 8.280 nan 0.000 0.527 132 R N 0.430 120.984 120.500 0.090 0.000 2.083 132 R HA -0.155 4.187 4.340 0.003 0.000 0.237 132 R C 2.348 178.710 176.300 0.103 0.000 1.137 132 R CA 1.549 57.714 56.100 0.109 0.000 0.951 132 R CB -0.327 30.003 30.300 0.050 0.000 0.851 132 R HN 0.334 nan 8.270 nan 0.000 0.434 133 R N 0.447 120.984 120.500 0.062 0.000 2.083 133 R HA -0.126 4.216 4.340 0.003 0.000 0.237 133 R C 2.140 178.520 176.300 0.134 0.000 1.137 133 R CA 1.239 57.389 56.100 0.084 0.000 0.951 133 R CB -0.158 30.185 30.300 0.072 0.000 0.851 133 R HN 0.237 nan 8.270 nan 0.000 0.434 134 E N 0.192 120.501 120.200 0.181 0.000 2.153 134 E HA -0.134 4.218 4.350 0.003 0.000 0.194 134 E C 1.945 178.732 176.600 0.311 0.000 0.988 134 E CA 0.893 57.464 56.400 0.285 0.000 0.811 134 E CB -0.250 29.634 29.700 0.307 0.000 0.746 134 E HN 0.133 nan 8.360 nan 0.000 0.466 135 S N 0.476 116.359 115.700 0.305 0.000 2.382 135 S HA -0.174 4.298 4.470 0.003 0.000 0.228 135 S C 1.972 176.623 174.600 0.085 0.000 1.027 135 S CA 1.330 59.592 58.200 0.103 0.000 0.991 135 S CB 0.030 63.263 63.200 0.054 0.000 0.823 135 S HN 0.036 nan 8.310 nan 0.000 0.469 136 R N 1.429 121.986 120.500 0.095 0.000 2.096 136 R HA 0.046 4.388 4.340 0.003 0.000 0.235 136 R C 2.029 178.371 176.300 0.071 0.000 1.127 136 R CA 1.725 57.866 56.100 0.069 0.000 0.968 136 R CB -0.383 29.951 30.300 0.057 0.000 0.861 136 R HN 0.377 nan 8.270 nan 0.000 0.440 137 K N -0.452 120.004 120.400 0.093 0.000 2.057 137 K HA -0.030 4.292 4.320 0.003 0.000 0.207 137 K C 2.088 178.713 176.600 0.041 0.000 1.049 137 K CA 1.417 57.751 56.287 0.078 0.000 0.931 137 K CB -0.242 32.330 32.500 0.119 0.000 0.714 137 K HN 0.233 nan 8.250 nan 0.000 0.440 138 A N 1.534 124.391 122.820 0.062 0.000 1.877 138 A HA -0.166 4.156 4.320 0.003 0.000 0.216 138 A C 2.141 179.703 177.584 -0.036 0.000 1.186 138 A CA 1.265 53.276 52.037 -0.043 0.000 0.620 138 A CB -0.622 18.421 19.000 0.071 0.000 0.822 138 A HN 0.228 nan 8.150 nan 0.000 0.443 139 L N -0.177 121.129 121.223 0.138 0.000 2.083 139 L HA -0.138 4.204 4.340 0.003 0.000 0.209 139 L C 2.206 179.154 176.870 0.130 0.000 1.083 139 L CA 2.155 57.130 54.840 0.225 0.000 0.752 139 L CB -0.486 41.649 42.059 0.128 0.000 0.899 139 L HN 0.359 nan 8.230 nan 0.000 0.433 140 K N -0.604 119.827 120.400 0.052 0.000 2.057 140 K HA -0.124 4.198 4.320 0.003 0.000 0.207 140 K C 2.062 178.657 176.600 -0.008 0.000 1.049 140 K CA 1.814 58.117 56.287 0.027 0.000 0.931 140 K CB -0.272 32.239 32.500 0.018 0.000 0.714 140 K HN 0.339 nan 8.250 nan 0.000 0.440 141 I N 0.108 120.624 120.570 -0.090 0.000 2.394 141 I HA -0.243 3.929 4.170 0.003 0.000 0.251 141 I C 1.816 177.838 176.117 -0.159 0.000 1.136 141 I CA 1.295 62.496 61.300 -0.165 0.000 1.425 141 I CB -0.181 37.648 38.000 -0.285 0.000 1.079 141 I HN 0.070 nan 8.210 nan 0.000 0.425 142 F N 0.968 120.918 119.950 0.001 0.000 2.084 142 F HA -0.150 4.380 4.527 0.004 0.000 0.296 142 F C 2.475 178.273 175.800 -0.005 0.000 1.111 142 F CA 1.102 59.096 58.000 -0.010 0.000 1.224 142 F CB -0.373 38.610 39.000 -0.029 0.000 0.991 142 F HN -0.184 nan 8.300 nan 0.000 0.471 143 K N 0.232 120.746 120.400 0.190 0.000 2.286 143 K HA -0.181 4.141 4.320 0.003 0.000 0.203 143 K C 2.158 178.799 176.600 0.068 0.000 1.045 143 K CA 1.523 57.873 56.287 0.104 0.000 0.935 143 K CB -0.370 32.177 32.500 0.079 0.000 0.737 143 K HN 0.317 nan 8.250 nan 0.000 0.460 144 S N 0.007 115.738 115.700 0.052 0.000 2.436 144 S HA 0.008 4.480 4.470 0.003 0.000 0.228 144 S C 1.948 176.569 174.600 0.035 0.000 1.014 144 S CA 0.663 58.881 58.200 0.030 0.000 0.950 144 S CB 0.231 63.434 63.200 0.006 0.000 0.784 144 S HN 0.250 nan 8.310 nan 0.000 0.504 145 A N -0.568 122.284 122.820 0.053 0.000 2.303 145 A HA 0.534 4.856 4.320 0.003 0.000 0.217 145 A C 0.744 178.363 177.584 0.060 0.000 1.205 145 A CA 0.207 52.276 52.037 0.053 0.000 0.875 145 A CB -0.432 18.605 19.000 0.061 0.000 0.910 145 A HN 0.674 nan 8.150 nan 0.000 0.501 146 C N -0.066 119.275 119.300 0.068 0.000 2.985 146 C HA 0.537 4.999 4.460 0.003 0.000 0.332 146 C C -0.358 174.660 174.990 0.047 0.000 1.164 146 C CA -0.105 58.947 59.018 0.056 0.000 1.347 146 C CB 1.471 29.248 27.740 0.063 0.000 1.764 146 C HN 0.546 nan 8.230 nan 0.000 0.489 147 D N 2.466 122.886 120.400 0.033 0.000 2.349 147 D HA 0.214 4.856 4.640 0.003 0.000 0.214 147 D C -0.090 176.221 176.300 0.019 0.000 1.063 147 D CA 0.191 54.206 54.000 0.026 0.000 0.847 147 D CB 0.197 41.009 40.800 0.020 0.000 0.933 147 D HN 0.300 nan 8.370 nan 0.000 0.513 148 L N 1.069 122.302 121.223 0.016 0.000 2.529 148 L HA 0.418 4.760 4.340 0.003 0.000 0.260 148 L C -1.619 175.251 176.870 0.001 0.000 0.997 148 L CA -0.841 54.001 54.840 0.004 0.000 0.885 148 L CB 1.852 43.908 42.059 -0.005 0.000 1.185 148 L HN -0.179 nan 8.230 nan 0.000 0.442 149 V N 3.913 123.829 119.914 0.003 0.000 2.448 149 V HA 0.477 4.599 4.120 0.003 0.000 0.295 149 V C -0.146 175.940 176.094 -0.013 0.000 1.025 149 V CA -0.640 61.654 62.300 -0.010 0.000 0.859 149 V CB 1.942 33.770 31.823 0.009 0.000 0.988 149 V HN 0.676 nan 8.190 nan 0.000 0.431 150 E N 4.488 124.684 120.200 -0.006 0.000 2.134 150 E HA 0.342 4.694 4.350 0.003 0.000 0.278 150 E C -0.132 176.469 176.600 0.002 0.000 0.959 150 E CA -0.797 55.611 56.400 0.014 0.000 0.783 150 E CB 0.954 30.678 29.700 0.039 0.000 1.095 150 E HN 0.552 nan 8.360 nan 0.000 0.399 151 R N 3.862 124.357 120.500 -0.008 0.000 2.429 151 R HA 0.160 4.502 4.340 0.003 0.000 0.302 151 R C 0.487 176.786 176.300 -0.002 0.000 1.268 151 R CA 0.245 56.326 56.100 -0.032 0.000 1.090 151 R CB 0.181 30.474 30.300 -0.011 0.000 1.102 151 R HN 0.649 nan 8.270 nan 0.000 0.522 152 A N 2.789 125.597 122.820 -0.020 0.000 1.968 152 A HA -0.033 4.289 4.320 0.003 0.000 0.217 152 A C 0.591 178.195 177.584 0.033 0.000 1.169 152 A CA 1.395 53.443 52.037 0.019 0.000 0.638 152 A CB 0.005 18.984 19.000 -0.034 0.000 0.812 152 A HN 0.768 nan 8.150 nan 0.000 0.446 153 S N -3.329 112.363 115.700 -0.013 0.000 2.669 153 S HA 0.319 4.791 4.470 0.003 0.000 0.266 153 S C 0.402 174.978 174.600 -0.040 0.000 1.149 153 S CA 0.068 58.281 58.200 0.022 0.000 0.842 153 S CB -0.346 62.894 63.200 0.068 0.000 1.160 153 S HN 0.569 nan 8.310 nan 0.000 0.487 154 I N 1.718 122.283 120.570 -0.008 0.000 2.399 154 I HA -0.088 4.084 4.170 0.003 0.000 0.254 154 I C 1.018 176.973 176.117 -0.270 0.000 1.146 154 I CA 2.571 63.854 61.300 -0.028 0.000 1.412 154 I CB -0.282 37.802 38.000 0.140 0.000 1.076 154 I HN 0.778 nan 8.210 nan 0.000 0.432 155 D N -1.587 118.639 120.400 -0.290 0.000 2.556 155 D HA 0.150 4.792 4.640 0.003 0.000 0.237 155 D C -0.162 175.940 176.300 -0.331 0.000 1.296 155 D CA -0.134 53.571 54.000 -0.492 0.000 0.807 155 D CB -0.228 40.313 40.800 -0.432 0.000 1.084 155 D HN 0.349 nan 8.370 nan 0.000 0.510 156 E N 0.359 120.385 120.200 -0.291 0.000 2.275 156 E HA 0.504 4.856 4.350 0.003 0.000 0.270 156 E C -0.759 175.559 176.600 -0.470 0.000 0.882 156 E CA -1.089 55.066 56.400 -0.408 0.000 0.758 156 E CB 3.160 32.711 29.700 -0.249 0.000 1.195 156 E HN 0.092 nan 8.360 nan 0.000 0.419 157 V N -0.778 118.711 119.914 -0.708 0.000 3.001 157 V HA 0.674 4.796 4.120 0.003 0.000 0.314 157 V C -0.957 174.685 176.094 -0.754 0.000 1.099 157 V CA -0.940 60.986 62.300 -0.623 0.000 0.989 157 V CB 1.237 32.626 31.823 -0.723 0.000 1.040 157 V HN 0.505 nan 8.190 nan 0.000 0.434 158 F N 1.784 121.559 119.950 -0.293 0.000 2.450 158 F HA 0.785 5.315 4.527 0.004 0.000 0.332 158 F C 0.008 175.680 175.800 -0.213 0.000 1.093 158 F CA -0.696 57.179 58.000 -0.207 0.000 1.003 158 F CB 1.856 40.767 39.000 -0.148 0.000 1.151 158 F HN 0.325 nan 8.300 nan 0.000 0.474 159 L N 1.963 123.196 121.223 0.017 0.000 2.362 159 L HA 0.413 4.755 4.340 0.003 0.000 0.271 159 L C -1.172 175.711 176.870 0.023 0.000 1.002 159 L CA -0.947 53.887 54.840 -0.010 0.000 0.818 159 L CB 1.966 44.003 42.059 -0.038 0.000 1.298 159 L HN 0.457 nan 8.230 nan 0.000 0.420 160 D N 3.071 123.477 120.400 0.011 0.000 2.373 160 D HA 0.285 4.928 4.640 0.003 0.000 0.227 160 D C 0.278 176.585 176.300 0.011 0.000 1.091 160 D CA -0.213 53.793 54.000 0.009 0.000 0.840 160 D CB 1.204 42.007 40.800 0.005 0.000 1.060 160 D HN 0.409 nan 8.370 nan 0.000 0.502 161 L N 3.224 124.453 121.223 0.010 0.000 2.685 161 L HA 0.279 4.621 4.340 0.003 0.000 0.233 161 L C 2.141 179.018 176.870 0.013 0.000 1.173 161 L CA -0.205 54.642 54.840 0.012 0.000 0.961 161 L CB 0.216 42.279 42.059 0.007 0.000 1.217 161 L HN 0.483 nan 8.230 nan 0.000 0.478 162 G N 0.749 109.553 108.800 0.008 0.000 2.459 162 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 162 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 162 G C 1.689 176.618 174.900 0.048 0.000 1.183 162 G CA 0.532 45.637 45.100 0.008 0.000 0.776 162 G HN 0.226 nan 8.290 nan 0.000 0.552 163 R N 0.310 120.834 120.500 0.040 0.000 2.080 163 R HA 0.024 4.367 4.340 0.003 0.000 0.236 163 R C 2.641 179.008 176.300 0.111 0.000 1.137 163 R CA 1.125 57.272 56.100 0.079 0.000 0.943 163 R CB -0.838 29.491 30.300 0.048 0.000 0.846 163 R HN 0.505 nan 8.270 nan 0.000 0.431 164 I N -0.544 120.064 120.570 0.063 0.000 2.127 164 I HA -0.386 3.786 4.170 0.003 0.000 0.241 164 I C 2.240 178.380 176.117 0.038 0.000 1.075 164 I CA 1.400 62.727 61.300 0.046 0.000 1.334 164 I CB -0.387 37.627 38.000 0.023 0.000 1.040 164 I HN 0.176 nan 8.210 nan 0.000 0.405 165 C N 0.161 119.478 119.300 0.029 0.000 2.432 165 C HA -0.203 4.259 4.460 0.003 0.000 0.277 165 C C 2.753 177.749 174.990 0.011 0.000 1.249 165 C CA 0.509 59.524 59.018 -0.005 0.000 1.725 165 C CB -1.128 26.604 27.740 -0.012 0.000 2.028 165 C HN 0.541 nan 8.230 nan 0.000 0.477 166 F N 2.528 122.436 119.950 -0.071 0.000 2.171 166 F HA -0.118 4.412 4.527 0.004 0.000 0.300 166 F C 2.183 177.971 175.800 -0.021 0.000 1.090 166 F CA 1.693 59.638 58.000 -0.092 0.000 1.293 166 F CB -0.450 38.496 39.000 -0.090 0.000 1.013 166 F HN 0.221 nan 8.300 nan 0.000 0.486 167 N N 0.115 118.904 118.700 0.149 0.000 2.216 167 N HA -0.135 4.608 4.740 0.003 0.000 0.183 167 N C 1.988 177.538 175.510 0.066 0.000 1.017 167 N CA 1.433 54.584 53.050 0.169 0.000 0.861 167 N CB -0.370 38.226 38.487 0.182 0.000 0.986 167 N HN 0.383 nan 8.380 nan 0.000 0.428 168 M N 0.298 119.889 119.600 -0.014 0.000 2.086 168 M HA -0.109 4.373 4.480 0.003 0.000 0.261 168 M C 2.159 178.390 176.300 -0.114 0.000 1.067 168 M CA 1.061 56.325 55.300 -0.059 0.000 1.116 168 M CB -0.254 32.273 32.600 -0.122 0.000 1.348 168 M HN 0.076 nan 8.290 nan 0.000 0.407 169 L N -0.070 121.037 121.223 -0.193 0.000 2.079 169 L HA -0.230 4.112 4.340 0.003 0.000 0.210 169 L C 2.175 178.840 176.870 -0.342 0.000 1.081 169 L CA 1.340 56.026 54.840 -0.257 0.000 0.752 169 L CB -0.016 41.844 42.059 -0.331 0.000 0.896 169 L HN 0.309 nan 8.230 nan 0.000 0.433 170 M N -2.727 116.597 119.600 -0.461 0.000 2.567 170 M HA 0.131 4.613 4.480 0.003 0.000 0.261 170 M C 1.157 177.048 176.300 -0.681 0.000 1.180 170 M CA 1.062 55.967 55.300 -0.658 0.000 1.143 170 M CB -0.050 31.952 32.600 -0.996 0.000 1.319 170 M HN 0.185 nan 8.290 nan 0.000 0.490 171 F N -0.819 119.085 119.950 -0.077 0.000 2.831 171 F HA 0.202 4.731 4.527 0.003 0.000 0.334 171 F C 0.616 176.418 175.800 0.002 0.000 1.071 171 F CA -0.840 57.156 58.000 -0.007 0.000 1.172 171 F CB 0.652 39.663 39.000 0.019 0.000 1.054 171 F HN -0.073 nan 8.300 nan 0.000 0.572 172 D N 1.168 121.648 120.400 0.133 0.000 2.352 172 D HA 0.044 4.686 4.640 0.003 0.000 0.245 172 D C 0.394 176.748 176.300 0.090 0.000 1.224 172 D CA 0.362 54.425 54.000 0.104 0.000 0.879 172 D CB 0.369 41.209 40.800 0.067 0.000 1.057 172 D HN 0.068 nan 8.370 nan 0.000 0.491 173 N N 2.807 121.562 118.700 0.093 0.000 2.336 173 N HA -0.006 4.736 4.740 0.003 0.000 0.189 173 N C 0.571 176.124 175.510 0.071 0.000 1.113 173 N CA 0.166 53.261 53.050 0.075 0.000 0.858 173 N CB 0.586 39.114 38.487 0.069 0.000 0.970 173 N HN 0.566 nan 8.380 nan 0.000 0.471 174 E N -0.795 119.459 120.200 0.090 0.000 2.307 174 E HA 0.008 4.360 4.350 0.003 0.000 0.195 174 E C -0.136 176.521 176.600 0.096 0.000 0.975 174 E CA -0.057 56.392 56.400 0.081 0.000 0.878 174 E CB 0.159 29.908 29.700 0.081 0.000 0.845 174 E HN 0.227 nan 8.360 nan 0.000 0.488 175 Y N 3.057 123.360 120.300 0.004 0.000 2.425 175 Y HA 0.016 4.569 4.550 0.004 0.000 0.331 175 Y C -0.039 175.856 175.900 -0.007 0.000 1.157 175 Y CA -0.397 57.701 58.100 -0.004 0.000 1.372 175 Y CB 0.413 38.868 38.460 -0.010 0.000 1.253 175 Y HN -0.074 nan 8.280 nan 0.000 0.536 176 E N 4.844 124.721 120.200 -0.538 0.000 2.234 176 E HA 0.285 4.637 4.350 0.003 0.000 0.266 176 E C -1.001 175.336 176.600 -0.438 0.000 0.877 176 E CA -0.690 55.505 56.400 -0.341 0.000 0.758 176 E CB 1.531 31.116 29.700 -0.193 0.000 1.170 176 E HN 0.646 nan 8.360 nan 0.000 0.415 177 L N 2.032 123.126 121.223 -0.214 0.000 2.179 177 L HA 0.044 4.386 4.340 0.003 0.000 0.208 177 L C 1.265 178.071 176.870 -0.107 0.000 1.096 177 L CA 1.738 56.498 54.840 -0.132 0.000 0.779 177 L CB -0.474 41.566 42.059 -0.032 0.000 0.922 177 L HN 0.869 nan 8.230 nan 0.000 0.443 178 T N -5.995 108.502 114.554 -0.096 0.000 2.591 178 T HA 0.480 4.832 4.350 0.003 0.000 0.274 178 T C 1.078 175.735 174.700 -0.071 0.000 0.945 178 T CA -0.117 61.942 62.100 -0.068 0.000 1.087 178 T CB 0.552 69.395 68.868 -0.042 0.000 1.416 178 T HN -0.098 nan 8.240 nan 0.000 0.514 179 G N -0.268 108.503 108.800 -0.050 0.000 2.408 179 G HA2 -0.061 3.901 3.960 0.003 0.000 0.217 179 G HA3 -0.061 3.901 3.960 0.003 0.000 0.217 179 G C 0.979 175.856 174.900 -0.038 0.000 1.150 179 G CA 1.176 46.251 45.100 -0.042 0.000 0.776 179 G HN 0.751 nan 8.290 nan 0.000 0.542 180 D N -1.526 118.854 120.400 -0.033 0.000 2.423 180 D HA 0.122 4.764 4.640 0.003 0.000 0.208 180 D C 0.213 176.498 176.300 -0.025 0.000 1.068 180 D CA -0.508 53.477 54.000 -0.025 0.000 0.860 180 D CB 0.194 40.984 40.800 -0.017 0.000 0.992 180 D HN 0.096 nan 8.370 nan 0.000 0.504 181 L N 1.422 122.626 121.223 -0.033 0.000 2.282 181 L HA 0.449 4.791 4.340 0.003 0.000 0.288 181 L C -0.595 176.254 176.870 -0.035 0.000 1.033 181 L CA -0.143 54.681 54.840 -0.027 0.000 0.807 181 L CB 1.028 43.074 42.059 -0.022 0.000 1.209 181 L HN -0.240 nan 8.230 nan 0.000 0.423 182 K N 4.621 125.013 120.400 -0.013 0.000 2.340 182 K HA 0.377 4.699 4.320 0.003 0.000 0.244 182 K C 0.693 177.313 176.600 0.032 0.000 0.973 182 K CA -0.875 55.412 56.287 -0.000 0.000 0.828 182 K CB 2.241 34.743 32.500 0.003 0.000 1.226 182 K HN 0.558 nan 8.250 nan 0.000 0.437 183 L N 1.699 122.966 121.223 0.073 0.000 2.083 183 L HA -0.239 4.103 4.340 0.003 0.000 0.209 183 L C 2.393 179.289 176.870 0.042 0.000 1.083 183 L CA 1.682 56.570 54.840 0.080 0.000 0.752 183 L CB -0.388 41.742 42.059 0.118 0.000 0.899 183 L HN 0.678 nan 8.230 nan 0.000 0.433 184 K N -0.730 119.691 120.400 0.036 0.000 2.147 184 K HA -0.176 4.146 4.320 0.003 0.000 0.205 184 K C 1.197 177.808 176.600 0.019 0.000 1.049 184 K CA 1.647 57.946 56.287 0.020 0.000 0.936 184 K CB -0.215 32.299 32.500 0.024 0.000 0.722 184 K HN 0.290 nan 8.250 nan 0.000 0.446 185 D N 1.473 121.886 120.400 0.021 0.000 2.149 185 D HA -0.014 4.628 4.640 0.003 0.000 0.206 185 D C 2.137 178.451 176.300 0.023 0.000 0.967 185 D CA 1.388 55.400 54.000 0.019 0.000 0.848 185 D CB -0.211 40.597 40.800 0.014 0.000 0.998 185 D HN 0.363 nan 8.370 nan 0.000 0.474 186 A N 0.802 123.637 122.820 0.024 0.000 1.933 186 A HA -0.056 4.266 4.320 0.003 0.000 0.218 186 A C 1.941 179.550 177.584 0.042 0.000 1.175 186 A CA 0.876 52.928 52.037 0.025 0.000 0.628 186 A CB -0.461 18.552 19.000 0.021 0.000 0.814 186 A HN 0.206 nan 8.150 nan 0.000 0.444 187 L N 0.645 121.898 121.223 0.049 0.000 2.984 187 L HA 0.086 4.428 4.340 0.003 0.000 0.246 187 L C 1.815 178.714 176.870 0.049 0.000 1.268 187 L CA 0.438 55.323 54.840 0.076 0.000 1.054 187 L CB 0.160 42.259 42.059 0.067 0.000 1.393 187 L HN 0.478 nan 8.230 nan 0.000 0.532 188 S N -1.374 114.352 115.700 0.043 0.000 2.423 188 S HA -0.140 4.332 4.470 0.003 0.000 0.231 188 S C 1.544 176.176 174.600 0.053 0.000 1.014 188 S CA 1.131 59.352 58.200 0.035 0.000 0.965 188 S CB -0.154 63.065 63.200 0.032 0.000 0.785 188 S HN 0.457 nan 8.310 nan 0.000 0.495 189 N N 1.527 120.274 118.700 0.078 0.000 2.171 189 N HA 0.126 4.868 4.740 0.003 0.000 0.184 189 N C 1.526 177.109 175.510 0.122 0.000 1.021 189 N CA 0.953 54.064 53.050 0.102 0.000 0.854 189 N CB -0.545 38.011 38.487 0.115 0.000 0.994 189 N HN 0.388 nan 8.380 nan 0.000 0.426 190 I N 1.289 121.922 120.570 0.106 0.000 2.315 190 I HA -0.118 4.054 4.170 0.003 0.000 0.248 190 I C 1.815 177.970 176.117 0.062 0.000 1.117 190 I CA 1.230 62.546 61.300 0.027 0.000 1.404 190 I CB -0.081 37.791 38.000 -0.214 0.000 1.071 190 I HN 0.028 nan 8.210 nan 0.000 0.419 191 R N 0.109 120.616 120.500 0.013 0.000 2.073 191 R HA -0.098 4.244 4.340 0.003 0.000 0.229 191 R C 2.137 178.482 176.300 0.074 0.000 1.120 191 R CA 1.564 57.664 56.100 0.000 0.000 0.967 191 R CB -0.370 29.877 30.300 -0.088 0.000 0.862 191 R HN 0.469 nan 8.270 nan 0.000 0.436 192 E N 0.526 120.768 120.200 0.071 0.000 2.150 192 E HA -0.115 4.237 4.350 0.003 0.000 0.193 192 E C 1.998 178.660 176.600 0.104 0.000 0.985 192 E CA 0.919 57.360 56.400 0.069 0.000 0.814 192 E CB -0.013 29.720 29.700 0.055 0.000 0.752 192 E HN 0.338 nan 8.360 nan 0.000 0.466 193 A N 1.011 123.935 122.820 0.173 0.000 1.898 193 A HA -0.180 4.142 4.320 0.003 0.000 0.216 193 A C 1.936 179.649 177.584 0.215 0.000 1.181 193 A CA 1.002 53.170 52.037 0.218 0.000 0.620 193 A CB -0.566 18.648 19.000 0.356 0.000 0.819 193 A HN 0.329 nan 8.150 nan 0.000 0.442 194 F N 0.325 120.346 119.950 0.118 0.000 2.128 194 F HA -0.024 4.505 4.527 0.003 0.000 0.295 194 F C 1.871 177.743 175.800 0.121 0.000 1.100 194 F CA 1.297 59.357 58.000 0.100 0.000 1.260 194 F CB -0.320 38.772 39.000 0.152 0.000 1.009 194 F HN 0.150 nan 8.300 nan 0.000 0.476 195 I N 0.156 120.634 120.570 -0.153 0.000 2.439 195 I HA -0.153 4.019 4.170 0.003 0.000 0.251 195 I C 2.663 178.687 176.117 -0.154 0.000 1.139 195 I CA 1.177 62.334 61.300 -0.238 0.000 1.438 195 I CB -1.068 36.876 38.000 -0.092 0.000 1.085 195 I HN 0.301 nan 8.210 nan 0.000 0.427 196 G N 0.153 108.910 108.800 -0.073 0.000 2.469 196 G HA2 -0.190 3.772 3.960 0.003 0.000 0.220 196 G HA3 -0.190 3.772 3.960 0.003 0.000 0.220 196 G C 1.527 176.339 174.900 -0.148 0.000 1.136 196 G CA 0.910 45.967 45.100 -0.072 0.000 0.759 196 G HN 0.578 nan 8.290 nan 0.000 0.562 197 G N -0.116 108.558 108.800 -0.209 0.000 2.189 197 G HA2 -0.317 3.645 3.960 0.003 0.000 0.267 197 G HA3 -0.317 3.645 3.960 0.003 0.000 0.267 197 G C 1.059 175.579 174.900 -0.633 0.000 0.975 197 G CA 0.689 45.509 45.100 -0.466 0.000 0.644 197 G HN 0.516 nan 8.290 nan 0.000 0.537 198 N N -0.254 118.215 118.700 -0.384 0.000 2.467 198 N HA 0.108 4.850 4.740 0.003 0.000 0.184 198 N C 0.956 176.297 175.510 -0.282 0.000 1.106 198 N CA 0.830 53.716 53.050 -0.274 0.000 0.892 198 N CB -0.080 38.339 38.487 -0.112 0.000 0.969 198 N HN 0.781 nan 8.380 nan 0.000 0.454 199 Y N -0.032 120.076 120.300 -0.319 0.000 2.314 199 Y HA 0.365 4.917 4.550 0.003 0.000 0.334 199 Y C 0.471 176.222 175.900 -0.248 0.000 1.266 199 Y CA -1.215 56.674 58.100 -0.351 0.000 1.391 199 Y CB 0.402 38.335 38.460 -0.877 0.000 1.306 199 Y HN -0.193 nan 8.280 nan 0.000 0.558 200 D N 2.204 122.621 120.400 0.027 0.000 2.210 200 D HA 0.106 4.748 4.640 0.003 0.000 0.249 200 D C 1.231 177.655 176.300 0.207 0.000 1.062 200 D CA -0.347 53.681 54.000 0.047 0.000 0.891 200 D CB 1.346 42.187 40.800 0.067 0.000 1.186 200 D HN 0.859 nan 8.370 nan 0.000 0.432 201 I N 1.378 122.061 120.570 0.187 0.000 2.361 201 I HA -0.197 3.975 4.170 0.003 0.000 0.251 201 I C 1.015 177.280 176.117 0.247 0.000 1.133 201 I CA 0.975 62.446 61.300 0.283 0.000 1.413 201 I CB -0.227 37.889 38.000 0.193 0.000 1.073 201 I HN 0.107 nan 8.210 nan 0.000 0.424 202 N N 1.331 120.128 118.700 0.163 0.000 2.461 202 N HA 0.092 4.834 4.740 0.003 0.000 0.188 202 N C 0.384 175.969 175.510 0.125 0.000 1.134 202 N CA 0.196 53.312 53.050 0.110 0.000 0.878 202 N CB -0.008 38.525 38.487 0.078 0.000 0.972 202 N HN 0.324 nan 8.380 nan 0.000 0.456 203 S N 0.264 116.104 115.700 0.233 0.000 2.579 203 S HA 0.067 4.539 4.470 0.003 0.000 0.275 203 S C 0.133 174.896 174.600 0.272 0.000 1.345 203 S CA -0.296 58.084 58.200 0.300 0.000 1.031 203 S CB 0.543 63.973 63.200 0.383 0.000 0.892 203 S HN 0.265 nan 8.310 nan 0.000 0.529 204 H N 1.380 120.564 119.070 0.190 0.000 2.607 204 H HA 0.254 4.812 4.556 0.004 0.000 0.367 204 H C 0.265 175.636 175.328 0.072 0.000 1.181 204 H CA -0.238 55.875 56.048 0.108 0.000 1.402 204 H CB 0.509 30.316 29.762 0.074 0.000 1.474 204 H HN 0.384 nan 8.280 nan 0.000 0.596 205 L N 3.012 124.234 121.223 -0.002 0.000 2.476 205 L HA 0.151 4.493 4.340 0.003 0.000 0.255 205 L C -1.752 175.179 176.870 0.101 0.000 1.218 205 L CA -1.742 52.952 54.840 -0.244 0.000 0.819 205 L CB 0.117 41.895 42.059 -0.467 0.000 1.119 205 L HN 0.419 nan 8.230 nan 0.000 0.485 206 P HA 0.082 nan 4.420 nan 0.000 0.274 206 P C -0.616 176.890 177.300 0.344 0.000 1.237 206 P CA -0.537 62.705 63.100 0.236 0.000 0.793 206 P CB 0.761 32.602 31.700 0.237 0.000 0.977 207 L N 2.088 123.430 121.223 0.198 0.000 2.461 207 L HA 0.093 4.435 4.340 0.003 0.000 0.272 207 L C 0.816 177.693 176.870 0.012 0.000 1.197 207 L CA -0.161 54.730 54.840 0.084 0.000 0.836 207 L CB -0.259 41.814 42.059 0.023 0.000 1.105 207 L HN 0.272 nan 8.230 nan 0.000 0.477 208 I N 2.652 123.029 120.570 -0.323 0.000 2.754 208 I HA 0.312 4.484 4.170 0.003 0.000 0.285 208 I C -2.030 173.933 176.117 -0.256 0.000 1.166 208 I CA -1.526 59.409 61.300 -0.607 0.000 1.417 208 I CB -0.044 37.381 38.000 -0.958 0.000 1.382 208 I HN 0.463 nan 8.210 nan 0.000 0.588 209 P HA 0.175 nan 4.420 nan 0.000 0.277 209 P C -0.025 177.217 177.300 -0.097 0.000 1.240 209 P CA -0.274 62.780 63.100 -0.076 0.000 0.798 209 P CB 1.069 32.761 31.700 -0.014 0.000 0.979 210 E N 1.063 121.227 120.200 -0.060 0.000 2.153 210 E HA -0.146 4.206 4.350 0.003 0.000 0.194 210 E C 1.419 177.991 176.600 -0.047 0.000 0.988 210 E CA 1.135 57.502 56.400 -0.055 0.000 0.811 210 E CB -0.074 29.605 29.700 -0.035 0.000 0.746 210 E HN 0.364 nan 8.360 nan 0.000 0.466 211 K N 0.720 121.099 120.400 -0.034 0.000 2.442 211 K HA -0.067 4.255 4.320 0.003 0.000 0.198 211 K C 1.843 178.425 176.600 -0.031 0.000 1.042 211 K CA 0.153 56.426 56.287 -0.024 0.000 0.958 211 K CB -0.200 32.294 32.500 -0.010 0.000 0.766 211 K HN 0.117 nan 8.250 nan 0.000 0.474 212 I N 1.170 121.707 120.570 -0.056 0.000 2.876 212 I HA -0.115 4.057 4.170 0.003 0.000 0.264 212 I C 1.436 177.507 176.117 -0.078 0.000 1.204 212 I CA 0.994 62.252 61.300 -0.071 0.000 1.485 212 I CB 0.038 37.962 38.000 -0.126 0.000 1.103 212 I HN -0.044 nan 8.210 nan 0.000 0.446 213 K N 0.091 120.447 120.400 -0.074 0.000 2.280 213 K HA -0.088 4.234 4.320 0.003 0.000 0.202 213 K C 1.824 178.409 176.600 -0.024 0.000 1.047 213 K CA 1.426 57.681 56.287 -0.053 0.000 0.942 213 K CB -0.308 32.164 32.500 -0.047 0.000 0.739 213 K HN 0.463 nan 8.250 nan 0.000 0.457 214 S N 0.745 116.431 115.700 -0.022 0.000 2.603 214 S HA 0.007 4.479 4.470 0.003 0.000 0.220 214 S C 0.636 175.233 174.600 -0.005 0.000 0.967 214 S CA -0.339 57.856 58.200 -0.008 0.000 0.920 214 S CB -0.278 62.916 63.200 -0.009 0.000 0.773 214 S HN 0.125 nan 8.310 nan 0.000 0.529 215 L N 2.751 123.959 121.223 -0.025 0.000 2.462 215 L HA 0.313 4.655 4.340 0.003 0.000 0.272 215 L C -0.125 176.703 176.870 -0.070 0.000 1.166 215 L CA 0.345 55.163 54.840 -0.037 0.000 0.880 215 L CB 0.245 42.251 42.059 -0.088 0.000 1.142 215 L HN 0.046 nan 8.230 nan 0.000 0.473 216 K N 5.004 125.389 120.400 -0.024 0.000 2.201 216 K HA 0.337 4.659 4.320 0.003 0.000 0.278 216 K C -0.801 175.768 176.600 -0.052 0.000 1.027 216 K CA -0.394 55.904 56.287 0.019 0.000 0.909 216 K CB 0.768 33.308 32.500 0.066 0.000 1.062 216 K HN 0.353 nan 8.250 nan 0.000 0.465 217 F N 1.692 121.658 119.950 0.028 0.000 2.471 217 F HA 0.078 4.606 4.527 0.003 0.000 0.353 217 F C 0.924 176.742 175.800 0.030 0.000 1.113 217 F CA -0.117 57.896 58.000 0.022 0.000 1.262 217 F CB 0.738 39.746 39.000 0.013 0.000 1.146 217 F HN 0.430 nan 8.300 nan 0.000 0.578 218 E N 1.483 121.815 120.200 0.221 0.000 2.175 218 E HA 0.591 4.943 4.350 0.003 0.000 0.278 218 E C 0.190 176.878 176.600 0.145 0.000 0.969 218 E CA 0.236 56.723 56.400 0.146 0.000 0.796 218 E CB 1.211 30.970 29.700 0.100 0.000 1.104 218 E HN 0.797 nan 8.360 nan 0.000 0.395 219 G N 3.708 112.573 108.800 0.108 0.000 2.548 219 G HA2 -0.152 3.810 3.960 0.003 0.000 0.208 219 G HA3 -0.152 3.810 3.960 0.003 0.000 0.208 219 G C -1.346 173.598 174.900 0.074 0.000 1.308 219 G CA -0.411 44.741 45.100 0.086 0.000 0.924 219 G HN 0.568 nan 8.290 nan 0.000 0.540 220 D N 0.681 121.119 120.400 0.063 0.000 2.454 220 D HA 0.471 5.113 4.640 0.003 0.000 0.225 220 D C 0.423 176.730 176.300 0.012 0.000 1.081 220 D CA -0.220 53.813 54.000 0.055 0.000 0.864 220 D CB 1.489 42.352 40.800 0.105 0.000 1.040 220 D HN 0.466 nan 8.370 nan 0.000 0.517 221 V N 3.142 123.013 119.914 -0.072 0.000 2.439 221 V HA 0.020 4.142 4.120 0.003 0.000 0.271 221 V C 0.434 176.482 176.094 -0.077 0.000 1.040 221 V CA -0.598 61.589 62.300 -0.189 0.000 1.002 221 V CB -0.111 31.441 31.823 -0.452 0.000 1.000 221 V HN 0.392 nan 8.190 nan 0.000 0.477 222 F N 6.124 125.968 119.950 -0.176 0.000 2.490 222 F HA 0.278 4.808 4.527 0.004 0.000 0.357 222 F C 0.715 176.461 175.800 -0.089 0.000 1.166 222 F CA 0.221 58.154 58.000 -0.111 0.000 1.116 222 F CB -0.021 38.894 39.000 -0.142 0.000 1.171 222 F HN 0.551 nan 8.300 nan 0.000 0.576 223 N N 7.662 126.086 118.700 -0.460 0.000 2.703 223 N HA 0.296 5.039 4.740 0.003 0.000 0.283 223 N C -1.932 173.352 175.510 -0.376 0.000 1.851 223 N CA -1.715 51.125 53.050 -0.349 0.000 0.826 223 N CB 0.503 38.872 38.487 -0.198 0.000 1.239 223 N HN 0.206 nan 8.380 nan 0.000 0.495 224 P HA -0.147 nan 4.420 nan 0.000 0.217 224 P C 0.396 177.591 177.300 -0.176 0.000 1.162 224 P CA 1.374 64.266 63.100 -0.347 0.000 0.901 224 P CB 0.367 31.870 31.700 -0.328 0.000 0.793 225 E N -1.109 119.009 120.200 -0.136 0.000 2.416 225 E HA 0.144 4.496 4.350 0.003 0.000 0.189 225 E C 0.898 177.456 176.600 -0.069 0.000 1.091 225 E CA 0.453 56.809 56.400 -0.074 0.000 0.889 225 E CB -0.795 28.880 29.700 -0.041 0.000 1.015 225 E HN 0.253 nan 8.360 nan 0.000 0.479 226 G N 2.931 111.677 108.800 -0.090 0.000 2.393 226 G HA2 -0.352 3.610 3.960 0.003 0.000 0.299 226 G HA3 -0.352 3.610 3.960 0.003 0.000 0.299 226 G C 0.131 175.000 174.900 -0.053 0.000 0.990 226 G CA 0.472 45.530 45.100 -0.070 0.000 1.118 226 G HN 0.231 nan 8.290 nan 0.000 0.513 227 R N -0.184 120.282 120.500 -0.056 0.000 2.637 227 R HA 0.369 4.711 4.340 0.003 0.000 0.269 227 R C -0.175 176.106 176.300 -0.032 0.000 1.089 227 R CA -0.502 55.576 56.100 -0.037 0.000 1.177 227 R CB 0.442 30.724 30.300 -0.030 0.000 1.091 227 R HN 0.318 nan 8.270 nan 0.000 0.540 228 D N 1.247 121.637 120.400 -0.018 0.000 2.389 228 D HA 0.027 4.669 4.640 0.003 0.000 0.247 228 D C 1.171 177.478 176.300 0.012 0.000 1.128 228 D CA -0.083 53.914 54.000 -0.005 0.000 0.884 228 D CB 0.656 41.453 40.800 -0.005 0.000 1.194 228 D HN 0.320 nan 8.370 nan 0.000 0.441 229 L N 1.044 122.291 121.223 0.041 0.000 2.056 229 L HA -0.039 4.304 4.340 0.003 0.000 0.207 229 L C 0.673 177.676 176.870 0.222 0.000 1.078 229 L CA 0.910 55.822 54.840 0.121 0.000 0.749 229 L CB -0.162 42.022 42.059 0.208 0.000 0.901 229 L HN 0.408 nan 8.230 nan 0.000 0.433 230 I N 0.398 121.043 120.570 0.125 0.000 2.464 230 I HA 0.108 4.280 4.170 0.003 0.000 0.277 230 I C 0.897 176.998 176.117 -0.026 0.000 1.040 230 I CA 0.157 61.489 61.300 0.052 0.000 1.153 230 I CB 0.745 38.736 38.000 -0.016 0.000 1.274 230 I HN 0.080 nan 8.210 nan 0.000 0.469 231 T N -0.290 114.249 114.554 -0.024 0.000 3.010 231 T HA 0.273 4.625 4.350 0.003 0.000 0.257 231 T C 0.384 175.023 174.700 -0.102 0.000 1.020 231 T CA 0.086 62.151 62.100 -0.058 0.000 0.938 231 T CB 0.905 69.759 68.868 -0.023 0.000 1.049 231 T HN 0.422 nan 8.240 nan 0.000 0.522 232 D N -1.683 118.648 120.400 -0.114 0.000 2.769 232 D HA 0.238 4.880 4.640 0.003 0.000 0.309 232 D C -0.896 175.332 176.300 -0.120 0.000 1.315 232 D CA -0.769 53.151 54.000 -0.132 0.000 0.780 232 D CB 0.144 41.004 40.800 0.100 0.000 1.312 232 D HN 0.042 nan 8.370 nan 0.000 0.437 233 W N 0.670 122.041 121.300 0.118 0.000 2.467 233 W HA -0.060 4.602 4.660 0.004 0.000 0.275 233 W C 1.994 178.436 176.519 -0.129 0.000 1.239 233 W CA 0.938 58.257 57.345 -0.042 0.000 1.266 233 W CB 0.002 29.394 29.460 -0.113 0.000 1.112 233 W HN 0.445 nan 8.180 nan 0.000 0.576 234 D N 0.073 120.504 120.400 0.051 0.000 2.149 234 D HA -0.229 4.413 4.640 0.003 0.000 0.198 234 D C 1.254 177.575 176.300 0.035 0.000 0.990 234 D CA 1.842 55.787 54.000 -0.092 0.000 0.839 234 D CB -1.008 39.722 40.800 -0.117 0.000 0.948 234 D HN 0.104 nan 8.370 nan 0.000 0.460 235 D N 0.444 120.899 120.400 0.092 0.000 2.144 235 D HA -0.095 4.547 4.640 0.003 0.000 0.199 235 D C 2.379 178.684 176.300 0.008 0.000 0.984 235 D CA 0.807 54.884 54.000 0.128 0.000 0.834 235 D CB -0.156 40.730 40.800 0.143 0.000 0.955 235 D HN 0.207 nan 8.370 nan 0.000 0.465 236 V N 1.648 121.544 119.914 -0.031 0.000 2.343 236 V HA -0.203 3.919 4.120 0.003 0.000 0.247 236 V C 2.503 178.548 176.094 -0.082 0.000 1.051 236 V CA 0.921 63.176 62.300 -0.074 0.000 1.036 236 V CB -0.221 31.619 31.823 0.029 0.000 0.654 236 V HN 0.154 nan 8.190 nan 0.000 0.451 237 I N -0.506 120.047 120.570 -0.029 0.000 2.226 237 I HA -0.196 3.976 4.170 0.003 0.000 0.245 237 I C 2.365 178.446 176.117 -0.060 0.000 1.100 237 I CA 1.636 62.905 61.300 -0.051 0.000 1.374 237 I CB -1.024 36.945 38.000 -0.052 0.000 1.057 237 I HN 0.304 nan 8.210 nan 0.000 0.413 238 L N 1.138 122.349 121.223 -0.020 0.000 2.027 238 L HA -0.097 4.245 4.340 0.003 0.000 0.206 238 L C 2.628 179.492 176.870 -0.010 0.000 1.074 238 L CA 2.048 56.918 54.840 0.051 0.000 0.745 238 L CB -0.902 41.267 42.059 0.185 0.000 0.898 238 L HN 0.201 nan 8.230 nan 0.000 0.433 239 A N -0.623 122.014 122.820 -0.305 0.000 1.883 239 A HA -0.225 4.097 4.320 0.003 0.000 0.217 239 A C 2.281 179.678 177.584 -0.312 0.000 1.186 239 A CA 2.135 53.759 52.037 -0.689 0.000 0.624 239 A CB -0.950 17.406 19.000 -1.074 0.000 0.822 239 A HN 0.466 nan 8.150 nan 0.000 0.444 240 L N -0.781 120.291 121.223 -0.252 0.000 2.012 240 L HA -0.165 4.178 4.340 0.003 0.000 0.210 240 L C 2.891 179.673 176.870 -0.146 0.000 1.073 240 L CA 1.180 55.883 54.840 -0.228 0.000 0.748 240 L CB -1.016 40.920 42.059 -0.205 0.000 0.891 240 L HN 0.514 nan 8.230 nan 0.000 0.431 241 G N 0.067 108.816 108.800 -0.086 0.000 2.476 241 G HA2 -0.355 3.607 3.960 0.003 0.000 0.218 241 G HA3 -0.355 3.607 3.960 0.003 0.000 0.218 241 G C 1.789 176.682 174.900 -0.012 0.000 1.164 241 G CA 1.294 46.373 45.100 -0.035 0.000 0.768 241 G HN 0.523 nan 8.290 nan 0.000 0.560 242 S N 0.056 115.763 115.700 0.012 0.000 2.370 242 S HA -0.175 4.297 4.470 0.003 0.000 0.226 242 S C 2.210 176.826 174.600 0.027 0.000 1.033 242 S CA 1.751 59.982 58.200 0.051 0.000 1.011 242 S CB -0.381 62.899 63.200 0.133 0.000 0.852 242 S HN 0.401 nan 8.310 nan 0.000 0.457 243 Q N 1.006 120.796 119.800 -0.016 0.000 2.050 243 Q HA -0.007 4.335 4.340 0.003 0.000 0.202 243 Q C 2.638 178.633 176.000 -0.009 0.000 0.980 243 Q CA 1.539 57.334 55.803 -0.013 0.000 0.840 243 Q CB -1.029 27.657 28.738 -0.086 0.000 0.898 243 Q HN 0.576 nan 8.270 nan 0.000 0.424 244 V N 0.383 120.277 119.914 -0.034 0.000 2.343 244 V HA -0.248 3.874 4.120 0.003 0.000 0.247 244 V C 2.511 178.617 176.094 0.019 0.000 1.051 244 V CA 1.545 63.837 62.300 -0.013 0.000 1.036 244 V CB -0.690 31.119 31.823 -0.024 0.000 0.654 244 V HN 0.445 nan 8.190 nan 0.000 0.451 245 C N 0.156 119.470 119.300 0.024 0.000 2.440 245 C HA -0.116 4.346 4.460 0.003 0.000 0.278 245 C C 2.903 177.924 174.990 0.052 0.000 1.295 245 C CA 1.475 60.519 59.018 0.042 0.000 1.738 245 C CB -0.693 27.068 27.740 0.035 0.000 1.987 245 C HN 0.595 nan 8.230 nan 0.000 0.492 246 K N 1.016 121.444 120.400 0.046 0.000 2.057 246 K HA 0.002 4.324 4.320 0.003 0.000 0.207 246 K C 2.008 178.636 176.600 0.046 0.000 1.049 246 K CA 2.168 58.484 56.287 0.050 0.000 0.931 246 K CB -0.924 31.607 32.500 0.051 0.000 0.714 246 K HN 0.465 nan 8.250 nan 0.000 0.440 247 G N 0.647 109.472 108.800 0.042 0.000 2.418 247 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 247 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 247 G C 1.577 176.496 174.900 0.031 0.000 1.158 247 G CA 1.128 46.249 45.100 0.035 0.000 0.771 247 G HN 0.330 nan 8.290 nan 0.000 0.545 248 I N 0.152 120.749 120.570 0.045 0.000 2.179 248 I HA -0.152 4.020 4.170 0.003 0.000 0.242 248 I C 3.015 179.155 176.117 0.038 0.000 1.088 248 I CA 1.097 62.428 61.300 0.051 0.000 1.357 248 I CB -0.174 37.898 38.000 0.120 0.000 1.051 248 I HN 0.049 nan 8.210 nan 0.000 0.409 249 R N 0.455 120.999 120.500 0.073 0.000 2.120 249 R HA -0.159 4.183 4.340 0.003 0.000 0.234 249 R C 1.843 178.164 176.300 0.034 0.000 1.123 249 R CA 1.342 57.485 56.100 0.072 0.000 0.975 249 R CB -0.360 29.989 30.300 0.083 0.000 0.866 249 R HN 0.368 nan 8.270 nan 0.000 0.446 250 D N 0.020 120.436 120.400 0.026 0.000 2.178 250 D HA -0.079 4.563 4.640 0.003 0.000 0.201 250 D C 1.799 178.095 176.300 -0.007 0.000 0.980 250 D CA 1.204 55.211 54.000 0.013 0.000 0.842 250 D CB -0.007 40.802 40.800 0.016 0.000 0.948 250 D HN 0.084 nan 8.370 nan 0.000 0.472 251 S N 0.607 116.294 115.700 -0.021 0.000 2.368 251 S HA -0.097 4.375 4.470 0.003 0.000 0.225 251 S C 2.076 176.634 174.600 -0.070 0.000 1.030 251 S CA 0.424 58.596 58.200 -0.047 0.000 0.999 251 S CB 0.068 63.229 63.200 -0.064 0.000 0.844 251 S HN 0.243 nan 8.310 nan 0.000 0.459 252 I N 1.673 122.192 120.570 -0.084 0.000 2.226 252 I HA -0.127 4.045 4.170 0.003 0.000 0.245 252 I C 2.435 178.540 176.117 -0.020 0.000 1.100 252 I CA 1.400 62.657 61.300 -0.071 0.000 1.374 252 I CB -0.980 36.990 38.000 -0.051 0.000 1.057 252 I HN 0.230 nan 8.210 nan 0.000 0.413 253 K N 1.449 121.845 120.400 -0.007 0.000 2.057 253 K HA -0.170 4.153 4.320 0.003 0.000 0.206 253 K C 1.601 178.170 176.600 -0.051 0.000 1.050 253 K CA 1.556 57.831 56.287 -0.019 0.000 0.935 253 K CB -0.150 32.354 32.500 0.007 0.000 0.715 253 K HN 0.166 nan 8.250 nan 0.000 0.439 254 D N -0.181 120.195 120.400 -0.040 0.000 2.144 254 D HA -0.083 4.559 4.640 0.003 0.000 0.200 254 D C 1.758 178.026 176.300 -0.054 0.000 0.978 254 D CA 1.244 55.220 54.000 -0.041 0.000 0.833 254 D CB 0.066 40.849 40.800 -0.027 0.000 0.961 254 D HN 0.302 nan 8.370 nan 0.000 0.470 255 I N -0.717 119.816 120.570 -0.061 0.000 2.731 255 I HA 0.001 4.173 4.170 0.003 0.000 0.260 255 I C 1.723 177.789 176.117 -0.085 0.000 1.138 255 I CA 0.532 61.796 61.300 -0.061 0.000 1.461 255 I CB 0.359 38.328 38.000 -0.052 0.000 1.128 255 I HN -0.089 nan 8.210 nan 0.000 0.438 256 L N -0.604 120.542 121.223 -0.128 0.000 2.749 256 L HA 0.409 4.751 4.340 0.003 0.000 0.242 256 L C 1.442 177.983 176.870 -0.548 0.000 1.103 256 L CA 0.531 55.218 54.840 -0.255 0.000 0.906 256 L CB 0.553 42.543 42.059 -0.115 0.000 1.228 256 L HN 0.346 nan 8.230 nan 0.000 0.517 257 G N -0.131 108.453 108.800 -0.361 0.000 2.157 257 G HA2 -0.302 3.660 3.960 0.003 0.000 0.248 257 G HA3 -0.302 3.660 3.960 0.003 0.000 0.248 257 G C -0.071 174.665 174.900 -0.274 0.000 0.979 257 G CA -0.237 44.674 45.100 -0.316 0.000 0.650 257 G HN 0.301 nan 8.290 nan 0.000 0.529 258 Y N 1.599 121.939 120.300 0.067 0.000 2.308 258 Y HA 0.527 5.079 4.550 0.004 0.000 0.329 258 Y C 1.351 177.299 175.900 0.080 0.000 1.111 258 Y CA -0.163 57.998 58.100 0.103 0.000 1.179 258 Y CB 1.236 39.798 38.460 0.170 0.000 1.201 258 Y HN 0.239 nan 8.280 nan 0.000 0.483 259 T N -0.599 114.104 114.554 0.249 0.000 2.899 259 T HA 0.647 4.999 4.350 0.003 0.000 0.284 259 T C 0.003 174.791 174.700 0.146 0.000 1.004 259 T CA -0.617 61.572 62.100 0.148 0.000 1.043 259 T CB 1.395 70.323 68.868 0.099 0.000 1.013 259 T HN 0.734 nan 8.240 nan 0.000 0.518 260 T N -0.940 113.669 114.554 0.092 0.000 2.883 260 T HA 0.669 5.021 4.350 0.003 0.000 0.296 260 T C -0.566 174.149 174.700 0.024 0.000 1.117 260 T CA -0.954 61.186 62.100 0.067 0.000 1.006 260 T CB 1.619 70.537 68.868 0.085 0.000 1.191 260 T HN 0.622 nan 8.240 nan 0.000 0.508 261 S N -0.005 115.699 115.700 0.007 0.000 2.549 261 S HA 0.742 5.214 4.470 0.003 0.000 0.297 261 S C -0.780 173.822 174.600 0.002 0.000 1.115 261 S CA -0.733 57.473 58.200 0.010 0.000 1.059 261 S CB 1.174 64.388 63.200 0.023 0.000 1.046 261 S HN 1.013 nan 8.310 nan 0.000 0.506 262 C N 2.313 121.626 119.300 0.022 0.000 2.609 262 C HA 0.840 5.302 4.460 0.003 0.000 0.313 262 C C 0.236 175.245 174.990 0.032 0.000 1.175 262 C CA -0.280 58.742 59.018 0.007 0.000 1.434 262 C CB 0.233 27.977 27.740 0.007 0.000 2.005 262 C HN 0.977 nan 8.230 nan 0.000 0.471 263 G N 4.698 113.518 108.800 0.034 0.000 2.417 263 G HA2 0.628 4.590 3.960 0.003 0.000 0.320 263 G HA3 0.628 4.590 3.960 0.003 0.000 0.320 263 G C -1.601 173.299 174.900 -0.001 0.000 1.204 263 G CA -0.262 44.848 45.100 0.017 0.000 0.923 263 G HN 0.737 nan 8.290 nan 0.000 0.466 264 L N 2.862 124.064 121.223 -0.035 0.000 2.349 264 L HA 0.812 5.154 4.340 0.003 0.000 0.278 264 L C 0.151 176.988 176.870 -0.055 0.000 0.996 264 L CA -0.075 54.754 54.840 -0.019 0.000 0.825 264 L CB 1.819 43.886 42.059 0.012 0.000 1.243 264 L HN 0.823 nan 8.230 nan 0.000 0.412 265 S N 1.167 116.845 115.700 -0.037 0.000 2.669 265 S HA 0.286 4.758 4.470 0.003 0.000 0.266 265 S C 0.552 175.133 174.600 -0.031 0.000 1.149 265 S CA 0.077 58.243 58.200 -0.057 0.000 0.842 265 S CB 0.457 63.586 63.200 -0.117 0.000 1.160 265 S HN 0.710 nan 8.310 nan 0.000 0.487 266 S N 0.325 116.004 115.700 -0.034 0.000 2.453 266 S HA 0.208 4.680 4.470 0.003 0.000 0.231 266 S C 0.924 175.505 174.600 -0.032 0.000 1.005 266 S CA 1.065 59.247 58.200 -0.030 0.000 0.949 266 S CB -1.062 62.123 63.200 -0.024 0.000 0.774 266 S HN 1.610 nan 8.310 nan 0.000 0.510 267 T N -1.796 112.734 114.554 -0.039 0.000 2.907 267 T HA 0.548 4.900 4.350 0.003 0.000 0.292 267 T C 0.217 174.875 174.700 -0.070 0.000 1.043 267 T CA -1.048 61.015 62.100 -0.062 0.000 1.003 267 T CB 2.084 70.917 68.868 -0.059 0.000 1.084 267 T HN -0.044 nan 8.240 nan 0.000 0.483 268 K N 0.693 121.000 120.400 -0.155 0.000 2.057 268 K HA -0.066 4.256 4.320 0.003 0.000 0.207 268 K C 2.177 178.736 176.600 -0.069 0.000 1.049 268 K CA 1.367 57.531 56.287 -0.206 0.000 0.931 268 K CB -0.123 31.978 32.500 -0.665 0.000 0.714 268 K HN 0.539 nan 8.250 nan 0.000 0.440 269 N N 0.391 119.037 118.700 -0.089 0.000 2.142 269 N HA -0.135 4.607 4.740 0.003 0.000 0.186 269 N C 1.848 177.388 175.510 0.050 0.000 1.023 269 N CA 1.171 54.230 53.050 0.015 0.000 0.852 269 N CB -0.029 38.474 38.487 0.025 0.000 0.998 269 N HN -0.040 nan 8.380 nan 0.000 0.424 270 V N 1.317 121.237 119.914 0.011 0.000 2.407 270 V HA -0.244 3.878 4.120 0.003 0.000 0.248 270 V C 2.594 178.665 176.094 -0.038 0.000 1.055 270 V CA 1.154 63.456 62.300 0.004 0.000 1.049 270 V CB -0.540 31.262 31.823 -0.035 0.000 0.662 270 V HN 0.396 nan 8.190 nan 0.000 0.455 271 C N -0.419 118.875 119.300 -0.010 0.000 2.398 271 C HA -0.206 4.256 4.460 0.003 0.000 0.276 271 C C 2.822 177.811 174.990 -0.002 0.000 1.222 271 C CA 1.533 60.564 59.018 0.022 0.000 1.746 271 C CB -0.895 26.935 27.740 0.151 0.000 2.039 271 C HN 0.534 nan 8.230 nan 0.000 0.470 272 K N 0.298 120.652 120.400 -0.076 0.000 2.097 272 K HA -0.063 4.259 4.320 0.003 0.000 0.205 272 K C 1.929 178.482 176.600 -0.078 0.000 1.050 272 K CA 1.115 57.201 56.287 -0.335 0.000 0.938 272 K CB -0.242 32.028 32.500 -0.384 0.000 0.718 272 K HN 0.501 nan 8.250 nan 0.000 0.442 273 L N 0.268 121.495 121.223 0.007 0.000 2.083 273 L HA -0.179 4.164 4.340 0.003 0.000 0.209 273 L C 2.531 179.544 176.870 0.238 0.000 1.083 273 L CA 1.331 56.202 54.840 0.051 0.000 0.752 273 L CB -0.473 41.491 42.059 -0.158 0.000 0.899 273 L HN 0.213 nan 8.230 nan 0.000 0.433 274 A N -0.167 122.743 122.820 0.150 0.000 1.970 274 A HA -0.138 4.184 4.320 0.003 0.000 0.216 274 A C 2.504 180.195 177.584 0.179 0.000 1.170 274 A CA 1.382 53.498 52.037 0.131 0.000 0.645 274 A CB -0.457 18.421 19.000 -0.203 0.000 0.816 274 A HN 0.496 nan 8.150 nan 0.000 0.447 275 S N 0.326 116.112 115.700 0.144 0.000 2.402 275 S HA -0.174 4.298 4.470 0.003 0.000 0.229 275 S C 1.621 176.322 174.600 0.169 0.000 1.021 275 S CA 1.551 59.845 58.200 0.155 0.000 0.974 275 S CB -0.607 62.733 63.200 0.233 0.000 0.800 275 S HN 0.548 nan 8.310 nan 0.000 0.484 276 N N 0.090 118.907 118.700 0.195 0.000 2.494 276 N HA 0.027 4.769 4.740 0.003 0.000 0.182 276 N C 1.252 176.899 175.510 0.228 0.000 1.076 276 N CA 0.406 53.570 53.050 0.190 0.000 0.908 276 N CB -0.489 38.107 38.487 0.181 0.000 0.967 276 N HN 0.598 nan 8.380 nan 0.000 0.449 277 Y N 0.366 120.774 120.300 0.181 0.000 2.293 277 Y HA 0.077 4.629 4.550 0.003 0.000 0.291 277 Y C 0.398 176.371 175.900 0.122 0.000 1.137 277 Y CA 0.966 59.184 58.100 0.197 0.000 1.202 277 Y CB 0.261 38.911 38.460 0.316 0.000 0.990 277 Y HN -0.151 nan 8.280 nan 0.000 0.537 278 K N 0.869 121.366 120.400 0.161 0.000 2.513 278 K HA 0.375 4.697 4.320 0.003 0.000 0.251 278 K C -1.826 174.778 176.600 0.007 0.000 0.939 278 K CA -0.826 55.480 56.287 0.032 0.000 0.793 278 K CB 1.505 34.061 32.500 0.093 0.000 1.241 278 K HN 0.086 nan 8.250 nan 0.000 0.431 279 K N 3.190 123.540 120.400 -0.084 0.000 2.546 279 K HA 0.543 4.865 4.320 0.003 0.000 0.264 279 K C -2.849 173.490 176.600 -0.435 0.000 0.937 279 K CA -1.501 54.654 56.287 -0.221 0.000 0.833 279 K CB 1.910 34.300 32.500 -0.185 0.000 1.378 279 K HN 0.300 nan 8.250 nan 0.000 0.432 280 P HA 0.299 nan 4.420 nan 0.000 0.307 280 P C -0.945 176.249 177.300 -0.177 0.000 1.307 280 P CA -0.373 62.466 63.100 -0.435 0.000 0.814 280 P CB 0.348 31.710 31.700 -0.564 0.000 1.311 281 D N -1.702 118.646 120.400 -0.087 0.000 2.802 281 D HA -0.033 4.609 4.640 0.003 0.000 0.229 281 D C -0.935 175.357 176.300 -0.013 0.000 1.203 281 D CA 1.323 55.308 54.000 -0.025 0.000 0.712 281 D CB -1.355 39.437 40.800 -0.013 0.000 0.973 281 D HN 0.709 nan 8.370 nan 0.000 0.407 282 A N 1.759 124.580 122.820 0.000 0.000 2.606 282 A HA 0.773 5.095 4.320 0.003 0.000 0.293 282 A C -0.979 176.632 177.584 0.045 0.000 1.082 282 A CA -0.693 51.360 52.037 0.026 0.000 0.685 282 A CB 1.857 20.874 19.000 0.028 0.000 1.284 282 A HN 0.161 nan 8.150 nan 0.000 0.408 283 Q N 0.106 119.942 119.800 0.060 0.000 2.323 283 Q HA 0.627 4.969 4.340 0.003 0.000 0.271 283 Q C -1.527 174.515 176.000 0.070 0.000 1.048 283 Q CA -0.365 55.474 55.803 0.060 0.000 0.792 283 Q CB 2.454 31.226 28.738 0.057 0.000 1.280 283 Q HN 0.731 nan 8.270 nan 0.000 0.441 284 T N 3.838 118.424 114.554 0.053 0.000 2.812 284 T HA 0.496 4.848 4.350 0.003 0.000 0.282 284 T C -0.572 174.090 174.700 -0.063 0.000 0.990 284 T CA -0.545 61.569 62.100 0.022 0.000 0.960 284 T CB 0.542 69.440 68.868 0.050 0.000 0.948 284 T HN 0.356 nan 8.240 nan 0.000 0.438 285 I N 3.353 123.875 120.570 -0.080 0.000 2.359 285 I HA 0.458 4.630 4.170 0.003 0.000 0.294 285 I C -0.137 175.857 176.117 -0.206 0.000 0.987 285 I CA -1.209 60.023 61.300 -0.112 0.000 1.225 285 I CB 1.233 39.176 38.000 -0.095 0.000 1.366 285 I HN 0.295 nan 8.210 nan 0.000 0.466 286 V N 6.569 126.327 119.914 -0.260 0.000 2.326 286 V HA 0.288 4.411 4.120 0.003 0.000 0.281 286 V C 0.490 176.496 176.094 -0.147 0.000 1.015 286 V CA -1.001 61.117 62.300 -0.304 0.000 0.823 286 V CB 1.173 32.608 31.823 -0.646 0.000 1.009 286 V HN 0.661 nan 8.190 nan 0.000 0.436 287 K N 2.753 123.102 120.400 -0.086 0.000 2.336 287 K HA 0.118 4.441 4.320 0.003 0.000 0.262 287 K C 1.119 177.726 176.600 0.011 0.000 0.992 287 K CA 0.200 56.475 56.287 -0.019 0.000 0.927 287 K CB 0.666 33.154 32.500 -0.019 0.000 0.956 287 K HN 0.596 nan 8.250 nan 0.000 0.495 288 N N 1.115 119.844 118.700 0.048 0.000 2.120 288 N HA -0.166 4.576 4.740 0.003 0.000 0.188 288 N C 0.515 176.065 175.510 0.067 0.000 1.024 288 N CA 1.013 54.103 53.050 0.066 0.000 0.852 288 N CB 0.076 38.635 38.487 0.119 0.000 1.003 288 N HN 0.471 nan 8.380 nan 0.000 0.424 289 D N -0.213 120.227 120.400 0.066 0.000 2.378 289 D HA -0.017 4.625 4.640 0.003 0.000 0.222 289 D C 0.881 177.217 176.300 0.060 0.000 0.980 289 D CA 0.616 54.648 54.000 0.053 0.000 0.907 289 D CB -0.093 40.731 40.800 0.040 0.000 0.899 289 D HN 0.409 nan 8.370 nan 0.000 0.527 290 C N -0.203 119.142 119.300 0.076 0.000 3.038 290 C HA 0.275 4.738 4.460 0.003 0.000 0.279 290 C C 2.555 177.656 174.990 0.185 0.000 1.276 290 C CA -0.568 58.533 59.018 0.138 0.000 1.697 290 C CB -0.818 27.024 27.740 0.171 0.000 2.032 290 C HN 0.308 nan 8.230 nan 0.000 0.636 291 L N 0.761 122.054 121.223 0.117 0.000 2.051 291 L HA -0.217 4.125 4.340 0.003 0.000 0.214 291 L C 2.449 179.419 176.870 0.167 0.000 1.076 291 L CA 1.725 56.639 54.840 0.122 0.000 0.758 291 L CB -0.409 41.690 42.059 0.068 0.000 0.890 291 L HN 0.418 nan 8.230 nan 0.000 0.433 292 L N -1.117 120.185 121.223 0.133 0.000 2.131 292 L HA -0.143 4.199 4.340 0.003 0.000 0.206 292 L C 2.181 179.151 176.870 0.167 0.000 1.087 292 L CA 0.700 55.613 54.840 0.122 0.000 0.767 292 L CB -0.745 41.359 42.059 0.076 0.000 0.917 292 L HN 0.269 nan 8.230 nan 0.000 0.441 293 D N 0.332 120.861 120.400 0.215 0.000 2.123 293 D HA -0.232 4.410 4.640 0.003 0.000 0.196 293 D C 1.925 178.505 176.300 0.468 0.000 0.992 293 D CA 1.353 55.535 54.000 0.304 0.000 0.833 293 D CB -0.279 40.711 40.800 0.316 0.000 0.954 293 D HN 0.206 nan 8.370 nan 0.000 0.455 294 F N 1.219 121.321 119.950 0.254 0.000 2.146 294 F HA -0.043 4.486 4.527 0.003 0.000 0.298 294 F C 2.177 178.016 175.800 0.064 0.000 1.096 294 F CA 0.936 58.856 58.000 -0.133 0.000 1.275 294 F CB -0.219 38.543 39.000 -0.397 0.000 1.008 294 F HN -0.137 nan 8.300 nan 0.000 0.480 295 L N -0.316 120.966 121.223 0.099 0.000 2.093 295 L HA -0.176 4.166 4.340 0.003 0.000 0.208 295 L C 1.385 178.335 176.870 0.134 0.000 1.085 295 L CA 1.322 56.220 54.840 0.097 0.000 0.755 295 L CB -0.660 41.484 42.059 0.142 0.000 0.904 295 L HN 0.036 nan 8.230 nan 0.000 0.435 296 D N -0.862 119.602 120.400 0.107 0.000 2.340 296 D HA -0.036 4.607 4.640 0.003 0.000 0.220 296 D C 2.055 178.384 176.300 0.049 0.000 1.039 296 D CA 0.496 54.542 54.000 0.076 0.000 0.866 296 D CB -0.089 40.759 40.800 0.079 0.000 0.913 296 D HN 0.467 nan 8.370 nan 0.000 0.523 297 C N -1.080 118.246 119.300 0.044 0.000 2.410 297 C HA 0.227 4.689 4.460 0.003 0.000 0.281 297 C C 1.976 176.939 174.990 -0.045 0.000 1.318 297 C CA 0.713 59.762 59.018 0.052 0.000 1.776 297 C CB -0.766 27.045 27.740 0.119 0.000 1.942 297 C HN 0.396 nan 8.230 nan 0.000 0.508 298 G N 0.096 108.815 108.800 -0.134 0.000 2.480 298 G HA2 -0.147 3.815 3.960 0.003 0.000 0.193 298 G HA3 -0.147 3.815 3.960 0.003 0.000 0.193 298 G C 0.858 175.598 174.900 -0.266 0.000 1.004 298 G CA 0.163 45.173 45.100 -0.151 0.000 0.696 298 G HN 0.499 nan 8.290 nan 0.000 0.478 299 K N -0.161 119.930 120.400 -0.515 0.000 2.400 299 K HA 0.362 4.684 4.320 0.003 0.000 0.194 299 K C 0.053 176.212 176.600 -0.735 0.000 1.033 299 K CA 0.271 56.148 56.287 -0.682 0.000 1.021 299 K CB 0.212 32.173 32.500 -0.898 0.000 0.808 299 K HN 0.400 nan 8.250 nan 0.000 0.505 300 F N 1.022 120.857 119.950 -0.192 0.000 2.538 300 F HA 0.378 4.907 4.527 0.004 0.000 0.325 300 F C 0.456 176.107 175.800 -0.248 0.000 1.066 300 F CA -1.237 56.611 58.000 -0.253 0.000 0.946 300 F CB 1.571 40.380 39.000 -0.319 0.000 1.199 300 F HN -0.241 nan 8.300 nan 0.000 0.473 301 E N 0.694 120.827 120.200 -0.111 0.000 2.433 301 E HA 0.224 4.576 4.350 0.003 0.000 0.278 301 E C 0.452 176.878 176.600 -0.290 0.000 0.976 301 E CA -0.714 55.586 56.400 -0.166 0.000 0.793 301 E CB 2.335 31.927 29.700 -0.181 0.000 1.311 301 E HN 0.517 nan 8.360 nan 0.000 0.460 302 I N 1.758 122.234 120.570 -0.156 0.000 2.236 302 I HA -0.290 3.882 4.170 0.003 0.000 0.249 302 I C 2.188 178.228 176.117 -0.128 0.000 1.102 302 I CA 2.571 63.830 61.300 -0.068 0.000 1.365 302 I CB -0.588 37.455 38.000 0.072 0.000 1.051 302 I HN 0.734 nan 8.210 nan 0.000 0.420 303 T N -3.494 110.980 114.554 -0.133 0.000 3.098 303 T HA -0.051 4.301 4.350 0.003 0.000 0.266 303 T C 1.874 176.492 174.700 -0.138 0.000 1.145 303 T CA 1.267 63.309 62.100 -0.098 0.000 1.092 303 T CB -0.605 68.213 68.868 -0.084 0.000 0.908 303 T HN 0.273 nan 8.240 nan 0.000 0.526 304 S N 0.428 115.953 115.700 -0.292 0.000 2.489 304 S HA 0.275 4.747 4.470 0.003 0.000 0.228 304 S C 0.242 174.726 174.600 -0.194 0.000 0.995 304 S CA -0.052 58.000 58.200 -0.248 0.000 0.934 304 S CB -0.396 62.658 63.200 -0.244 0.000 0.771 304 S HN 0.630 nan 8.310 nan 0.000 0.522 305 F N 0.574 120.549 119.950 0.042 0.000 2.382 305 F HA 0.108 4.638 4.527 0.004 0.000 0.331 305 F C 1.521 177.401 175.800 0.133 0.000 1.121 305 F CA -1.024 57.023 58.000 0.079 0.000 1.183 305 F CB 0.312 39.348 39.000 0.059 0.000 1.207 305 F HN 0.165 nan 8.300 nan 0.000 0.555 306 W N 1.728 123.156 121.300 0.213 0.000 2.277 306 W HA -0.325 4.336 4.660 0.002 0.000 0.327 306 W C 1.677 178.253 176.519 0.095 0.000 1.284 306 W CA 2.487 59.903 57.345 0.118 0.000 1.277 306 W CB -0.301 29.219 29.460 0.100 0.000 1.141 306 W HN 0.592 nan 8.180 nan 0.000 0.482 307 T N -1.313 113.276 114.554 0.058 0.000 3.086 307 T HA 0.137 4.489 4.350 0.003 0.000 0.250 307 T C 1.385 176.055 174.700 -0.050 0.000 1.074 307 T CA 0.290 62.327 62.100 -0.105 0.000 0.988 307 T CB -0.463 68.419 68.868 0.024 0.000 0.988 307 T HN 0.193 nan 8.240 nan 0.000 0.530 308 L N 0.584 121.824 121.223 0.029 0.000 2.769 308 L HA 0.453 4.795 4.340 0.003 0.000 0.240 308 L C 2.287 179.150 176.870 -0.011 0.000 1.163 308 L CA -0.125 54.733 54.840 0.029 0.000 0.962 308 L CB -0.061 42.062 42.059 0.106 0.000 1.258 308 L HN 0.351 nan 8.230 nan 0.000 0.513 309 G N 0.151 108.921 108.800 -0.050 0.000 2.679 309 G HA2 0.182 4.144 3.960 0.003 0.000 0.212 309 G HA3 0.182 4.144 3.960 0.003 0.000 0.212 309 G C 0.711 175.576 174.900 -0.059 0.000 1.137 309 G CA 0.676 45.740 45.100 -0.059 0.000 0.787 309 G HN 0.456 nan 8.290 nan 0.000 0.534 310 G N -0.895 107.868 108.800 -0.061 0.000 3.252 310 G HA2 0.331 4.293 3.960 0.003 0.000 0.181 310 G HA3 0.331 4.293 3.960 0.003 0.000 0.181 310 G C 0.920 175.803 174.900 -0.030 0.000 1.187 310 G CA 0.433 45.503 45.100 -0.050 0.000 0.886 310 G HN -0.053 nan 8.290 nan 0.000 0.615 311 V N 0.419 120.317 119.914 -0.026 0.000 2.324 311 V HA -0.155 3.967 4.120 0.003 0.000 0.250 311 V C 2.824 178.915 176.094 -0.004 0.000 1.060 311 V CA 2.140 64.433 62.300 -0.011 0.000 1.042 311 V CB -0.596 31.220 31.823 -0.010 0.000 0.650 311 V HN 0.445 nan 8.190 nan 0.000 0.450 312 L N 1.258 122.474 121.223 -0.011 0.000 2.201 312 L HA 0.032 4.374 4.340 0.003 0.000 0.212 312 L C 2.243 179.113 176.870 0.000 0.000 1.105 312 L CA 2.263 57.101 54.840 -0.003 0.000 0.775 312 L CB -1.195 40.857 42.059 -0.011 0.000 0.913 312 L HN 0.229 nan 8.230 nan 0.000 0.440 313 G N -0.435 108.362 108.800 -0.004 0.000 2.418 313 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 313 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 313 G C 1.570 176.476 174.900 0.010 0.000 1.158 313 G CA 0.618 45.720 45.100 0.003 0.000 0.771 313 G HN 0.365 nan 8.290 nan 0.000 0.545 314 K N 0.496 120.904 120.400 0.013 0.000 2.097 314 K HA -0.067 4.255 4.320 0.003 0.000 0.205 314 K C 2.215 178.835 176.600 0.032 0.000 1.050 314 K CA 1.118 57.421 56.287 0.027 0.000 0.938 314 K CB -0.260 32.255 32.500 0.025 0.000 0.718 314 K HN 0.485 nan 8.250 nan 0.000 0.442 315 E N 1.185 121.402 120.200 0.028 0.000 2.110 315 E HA -0.134 4.218 4.350 0.003 0.000 0.193 315 E C 2.086 178.706 176.600 0.033 0.000 0.988 315 E CA 0.673 57.094 56.400 0.036 0.000 0.804 315 E CB 0.041 29.762 29.700 0.036 0.000 0.745 315 E HN 0.194 nan 8.360 nan 0.000 0.458 316 L N 0.404 121.640 121.223 0.022 0.000 2.072 316 L HA -0.135 4.207 4.340 0.003 0.000 0.205 316 L C 2.463 179.352 176.870 0.032 0.000 1.079 316 L CA 0.679 55.528 54.840 0.014 0.000 0.752 316 L CB -0.300 41.758 42.059 -0.001 0.000 0.906 316 L HN 0.232 nan 8.230 nan 0.000 0.436 317 I N -0.134 120.458 120.570 0.038 0.000 2.163 317 I HA -0.357 3.815 4.170 0.003 0.000 0.243 317 I C 2.435 178.589 176.117 0.062 0.000 1.085 317 I CA 1.644 62.973 61.300 0.049 0.000 1.347 317 I CB -0.460 37.574 38.000 0.058 0.000 1.044 317 I HN 0.435 nan 8.210 nan 0.000 0.408 318 D N 1.003 121.440 120.400 0.061 0.000 2.078 318 D HA -0.151 4.491 4.640 0.003 0.000 0.193 318 D C 2.173 178.526 176.300 0.088 0.000 0.990 318 D CA 1.696 55.736 54.000 0.068 0.000 0.827 318 D CB 0.125 40.961 40.800 0.060 0.000 0.975 318 D HN 0.133 nan 8.370 nan 0.000 0.451 319 V N 1.019 120.982 119.914 0.081 0.000 2.759 319 V HA -0.144 3.978 4.120 0.003 0.000 0.256 319 V C 2.228 178.426 176.094 0.174 0.000 1.080 319 V CA 0.922 63.280 62.300 0.098 0.000 1.101 319 V CB -0.190 31.656 31.823 0.038 0.000 0.698 319 V HN 0.289 nan 8.190 nan 0.000 0.477 320 L N -0.641 120.659 121.223 0.130 0.000 2.728 320 L HA 0.258 4.600 4.340 0.003 0.000 0.238 320 L C 0.319 177.298 176.870 0.183 0.000 1.143 320 L CA -0.068 54.847 54.840 0.126 0.000 0.937 320 L CB -0.109 41.962 42.059 0.020 0.000 1.225 320 L HN 0.301 nan 8.230 nan 0.000 0.507 321 D N 1.369 121.868 120.400 0.165 0.000 2.701 321 D HA -0.190 4.452 4.640 0.003 0.000 0.235 321 D C 0.052 176.387 176.300 0.058 0.000 1.155 321 D CA 0.809 54.888 54.000 0.132 0.000 0.649 321 D CB -1.208 39.707 40.800 0.192 0.000 1.050 321 D HN 0.329 nan 8.370 nan 0.000 0.425 322 L N 0.525 121.762 121.223 0.023 0.000 2.371 322 L HA 0.310 4.652 4.340 0.003 0.000 0.272 322 L C -1.342 175.416 176.870 -0.186 0.000 1.124 322 L CA -1.611 53.157 54.840 -0.120 0.000 0.816 322 L CB 0.087 42.150 42.059 0.008 0.000 1.129 322 L HN -0.200 nan 8.230 nan 0.000 0.448 323 P HA -0.067 nan 4.420 nan 0.000 0.269 323 P C 0.111 177.375 177.300 -0.060 0.000 1.215 323 P CA -0.077 62.909 63.100 -0.190 0.000 0.780 323 P CB 0.539 32.091 31.700 -0.246 0.000 0.898 324 H N 0.742 119.760 119.070 -0.086 0.000 2.563 324 H HA 0.065 4.623 4.556 0.003 0.000 0.272 324 H C -0.100 175.195 175.328 -0.054 0.000 1.005 324 H CA 0.701 56.713 56.048 -0.059 0.000 1.171 324 H CB 0.600 30.335 29.762 -0.045 0.000 1.351 324 H HN 0.483 nan 8.280 nan 0.000 0.602 325 E N 0.006 120.179 120.200 -0.045 0.000 2.340 325 E HA 0.114 4.466 4.350 0.003 0.000 0.273 325 E C -0.510 176.062 176.600 -0.047 0.000 0.891 325 E CA -0.896 55.464 56.400 -0.067 0.000 0.757 325 E CB 1.658 31.340 29.700 -0.029 0.000 1.231 325 E HN 0.149 nan 8.360 nan 0.000 0.439 326 N N 0.530 119.208 118.700 -0.036 0.000 2.727 326 N HA -0.227 4.515 4.740 0.003 0.000 0.249 326 N C 0.733 176.269 175.510 0.043 0.000 1.048 326 N CA 1.114 54.169 53.050 0.008 0.000 0.714 326 N CB -1.178 37.325 38.487 0.026 0.000 0.959 326 N HN 0.516 nan 8.380 nan 0.000 0.544 327 S N -1.146 114.558 115.700 0.008 0.000 2.399 327 S HA -0.119 4.353 4.470 0.003 0.000 0.231 327 S C 1.693 176.371 174.600 0.130 0.000 1.022 327 S CA 1.136 59.365 58.200 0.050 0.000 0.983 327 S CB -0.121 63.075 63.200 -0.007 0.000 0.803 327 S HN 0.498 nan 8.310 nan 0.000 0.480 328 I N 1.946 122.577 120.570 0.101 0.000 2.133 328 I HA -0.165 4.007 4.170 0.003 0.000 0.238 328 I C 2.764 178.957 176.117 0.126 0.000 1.074 328 I CA 1.635 63.018 61.300 0.140 0.000 1.342 328 I CB -0.378 37.711 38.000 0.148 0.000 1.053 328 I HN 0.271 nan 8.210 nan 0.000 0.404 329 K N 0.363 120.824 120.400 0.102 0.000 2.020 329 K HA -0.308 4.014 4.320 0.003 0.000 0.212 329 K C 2.451 179.103 176.600 0.086 0.000 1.050 329 K CA 1.772 58.106 56.287 0.079 0.000 0.929 329 K CB -0.378 32.162 32.500 0.066 0.000 0.714 329 K HN 0.367 nan 8.250 nan 0.000 0.443 330 H N 0.535 119.618 119.070 0.021 0.000 2.353 330 H HA -0.158 4.400 4.556 0.003 0.000 0.298 330 H C 1.994 177.339 175.328 0.029 0.000 1.103 330 H CA 2.214 58.263 56.048 0.001 0.000 1.293 330 H CB -0.037 29.729 29.762 0.006 0.000 1.372 330 H HN 0.285 nan 8.280 nan 0.000 0.501 331 I N 0.154 120.857 120.570 0.221 0.000 2.394 331 I HA -0.215 3.957 4.170 0.003 0.000 0.251 331 I C 2.887 179.160 176.117 0.261 0.000 1.136 331 I CA 0.668 62.183 61.300 0.359 0.000 1.425 331 I CB -0.200 37.979 38.000 0.299 0.000 1.079 331 I HN 0.171 nan 8.210 nan 0.000 0.425 332 R N 0.694 121.249 120.500 0.092 0.000 2.066 332 R HA -0.139 4.203 4.340 0.003 0.000 0.232 332 R C 2.116 178.422 176.300 0.011 0.000 1.131 332 R CA 1.437 57.549 56.100 0.020 0.000 0.955 332 R CB -0.133 30.152 30.300 -0.026 0.000 0.851 332 R HN 0.430 nan 8.270 nan 0.000 0.432 333 E N -0.752 119.407 120.200 -0.069 0.000 2.112 333 E HA -0.066 4.286 4.350 0.003 0.000 0.190 333 E C 1.844 178.303 176.600 -0.236 0.000 0.979 333 E CA 1.352 57.677 56.400 -0.125 0.000 0.814 333 E CB 0.099 29.716 29.700 -0.140 0.000 0.762 333 E HN 0.252 nan 8.360 nan 0.000 0.460 334 T N 0.152 114.427 114.554 -0.466 0.000 2.788 334 T HA -0.130 4.222 4.350 0.003 0.000 0.268 334 T C 0.345 174.557 174.700 -0.813 0.000 1.044 334 T CA 0.877 62.456 62.100 -0.868 0.000 1.139 334 T CB -0.025 67.863 68.868 -1.633 0.000 0.867 334 T HN 0.255 nan 8.240 nan 0.000 0.454 335 W N 2.040 123.331 121.300 -0.016 0.000 1.950 335 W HA 0.282 4.945 4.660 0.005 0.000 0.289 335 W C -2.281 174.341 176.519 0.172 0.000 0.883 335 W CA -2.294 55.091 57.345 0.068 0.000 2.031 335 W CB 0.245 29.752 29.460 0.079 0.000 2.266 335 W HN 0.171 nan 8.180 nan 0.000 0.400 336 P HA -0.159 nan 4.420 nan 0.000 0.217 336 P C 0.922 178.394 177.300 0.287 0.000 1.151 336 P CA 1.689 64.906 63.100 0.195 0.000 0.828 336 P CB 0.625 32.370 31.700 0.075 0.000 0.788 337 D N -0.344 120.200 120.400 0.240 0.000 2.269 337 D HA 0.019 4.661 4.640 0.003 0.000 0.220 337 D C 0.655 177.018 176.300 0.106 0.000 0.962 337 D CA 0.943 55.046 54.000 0.173 0.000 0.884 337 D CB 0.057 40.910 40.800 0.088 0.000 1.023 337 D HN 0.445 nan 8.370 nan 0.000 0.484 338 N N -1.866 116.799 118.700 -0.059 0.000 2.591 338 N HA 0.411 5.153 4.740 0.003 0.000 0.263 338 N C 0.193 175.282 175.510 -0.701 0.000 1.308 338 N CA -0.372 52.403 53.050 -0.458 0.000 0.837 338 N CB 1.586 39.940 38.487 -0.223 0.000 1.548 338 N HN -0.171 nan 8.380 nan 0.000 0.493 339 A N 0.933 123.129 122.820 -1.042 0.000 1.927 339 A HA -0.085 4.237 4.320 0.003 0.000 0.220 339 A C 2.036 179.438 177.584 -0.302 0.000 1.185 339 A CA 2.259 53.902 52.037 -0.657 0.000 0.639 339 A CB -1.790 16.940 19.000 -0.449 0.000 0.820 339 A HN 0.884 nan 8.150 nan 0.000 0.451 340 G N -0.925 107.743 108.800 -0.220 0.000 2.475 340 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 340 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 340 G C 1.544 176.415 174.900 -0.048 0.000 1.125 340 G CA 1.088 46.121 45.100 -0.112 0.000 0.755 340 G HN 0.711 nan 8.290 nan 0.000 0.565 341 Q N -0.623 119.179 119.800 0.003 0.000 2.096 341 Q HA -0.064 4.278 4.340 0.003 0.000 0.204 341 Q C 2.477 178.558 176.000 0.135 0.000 0.982 341 Q CA 1.127 57.029 55.803 0.165 0.000 0.850 341 Q CB -0.295 28.634 28.738 0.318 0.000 0.901 341 Q HN 0.438 nan 8.270 nan 0.000 0.422 342 L N 1.330 122.437 121.223 -0.194 0.000 2.083 342 L HA -0.183 4.159 4.340 0.003 0.000 0.209 342 L C 2.282 178.978 176.870 -0.290 0.000 1.083 342 L CA 1.733 56.159 54.840 -0.690 0.000 0.752 342 L CB -0.307 41.290 42.059 -0.771 0.000 0.899 342 L HN 0.063 nan 8.230 nan 0.000 0.433 343 K N -0.535 119.771 120.400 -0.157 0.000 2.057 343 K HA -0.218 4.104 4.320 0.003 0.000 0.207 343 K C 1.898 178.493 176.600 -0.009 0.000 1.049 343 K CA 1.888 58.124 56.287 -0.085 0.000 0.931 343 K CB -0.029 32.426 32.500 -0.075 0.000 0.714 343 K HN 0.460 nan 8.250 nan 0.000 0.440 344 E N -0.139 120.083 120.200 0.037 0.000 2.028 344 E HA -0.154 4.198 4.350 0.003 0.000 0.190 344 E C 1.768 178.437 176.600 0.115 0.000 0.984 344 E CA 1.205 57.644 56.400 0.064 0.000 0.800 344 E CB -0.259 29.485 29.700 0.074 0.000 0.758 344 E HN 0.280 nan 8.360 nan 0.000 0.448 345 F N 1.699 121.676 119.950 0.045 0.000 2.045 345 F HA -0.346 4.183 4.527 0.003 0.000 0.297 345 F C 2.000 177.796 175.800 -0.007 0.000 1.114 345 F CA 1.534 59.585 58.000 0.085 0.000 1.207 345 F CB -0.154 38.997 39.000 0.251 0.000 0.964 345 F HN -0.037 nan 8.300 nan 0.000 0.486 346 L N 0.044 121.463 121.223 0.326 0.000 2.013 346 L HA -0.309 4.033 4.340 0.003 0.000 0.212 346 L C 2.194 179.063 176.870 -0.001 0.000 1.073 346 L CA 1.709 56.628 54.840 0.132 0.000 0.753 346 L CB -0.922 41.125 42.059 -0.020 0.000 0.890 346 L HN 0.232 nan 8.230 nan 0.000 0.432 347 D N 0.005 120.401 120.400 -0.006 0.000 2.123 347 D HA -0.186 4.456 4.640 0.003 0.000 0.196 347 D C 2.176 178.447 176.300 -0.049 0.000 0.992 347 D CA 1.582 55.566 54.000 -0.027 0.000 0.833 347 D CB -0.065 40.729 40.800 -0.010 0.000 0.954 347 D HN 0.376 nan 8.370 nan 0.000 0.455 348 A N 1.267 124.041 122.820 -0.078 0.000 1.873 348 A HA -0.159 4.163 4.320 0.003 0.000 0.215 348 A C 2.062 179.560 177.584 -0.144 0.000 1.186 348 A CA 1.247 53.211 52.037 -0.122 0.000 0.616 348 A CB -0.183 18.698 19.000 -0.199 0.000 0.823 348 A HN -0.003 nan 8.150 nan 0.000 0.442 349 K N -0.216 120.069 120.400 -0.191 0.000 2.148 349 K HA -0.041 4.281 4.320 0.003 0.000 0.204 349 K C 1.943 178.390 176.600 -0.254 0.000 1.050 349 K CA 1.182 57.372 56.287 -0.163 0.000 0.942 349 K CB -1.109 31.362 32.500 -0.049 0.000 0.724 349 K HN 0.361 nan 8.250 nan 0.000 0.446 350 V N 1.481 121.222 119.914 -0.289 0.000 2.343 350 V HA -0.147 3.975 4.120 0.003 0.000 0.247 350 V C 0.933 177.012 176.094 -0.026 0.000 1.051 350 V CA 1.382 63.405 62.300 -0.462 0.000 1.036 350 V CB -0.127 31.595 31.823 -0.168 0.000 0.654 350 V HN 0.194 nan 8.190 nan 0.000 0.451 351 K N 1.527 121.957 120.400 0.050 0.000 2.266 351 K HA 0.408 4.730 4.320 0.003 0.000 0.274 351 K C -0.640 176.033 176.600 0.122 0.000 1.090 351 K CA -0.221 56.150 56.287 0.141 0.000 0.925 351 K CB 0.140 32.676 32.500 0.060 0.000 1.225 351 K HN 0.589 nan 8.250 nan 0.000 0.458 352 Q N 1.416 121.347 119.800 0.219 0.000 2.472 352 Q HA 0.143 4.485 4.340 0.003 0.000 0.281 352 Q C 0.165 176.238 176.000 0.122 0.000 0.997 352 Q CA -0.699 55.187 55.803 0.138 0.000 0.828 352 Q CB 1.977 30.792 28.738 0.128 0.000 1.443 352 Q HN 0.571 nan 8.270 nan 0.000 0.390 353 S N 0.824 116.563 115.700 0.064 0.000 2.368 353 S HA -0.175 4.297 4.470 0.003 0.000 0.224 353 S C 1.209 175.827 174.600 0.031 0.000 1.029 353 S CA 1.959 60.177 58.200 0.031 0.000 0.988 353 S CB -0.222 62.990 63.200 0.020 0.000 0.838 353 S HN 0.799 nan 8.310 nan 0.000 0.462 354 D N 0.932 121.367 120.400 0.058 0.000 2.144 354 D HA -0.175 4.467 4.640 0.003 0.000 0.199 354 D C 0.809 177.166 176.300 0.096 0.000 0.984 354 D CA 0.573 54.611 54.000 0.063 0.000 0.834 354 D CB -0.903 39.939 40.800 0.070 0.000 0.955 354 D HN 0.511 nan 8.370 nan 0.000 0.465 355 Y N 3.023 123.329 120.300 0.011 0.000 2.569 355 Y HA 0.187 4.739 4.550 0.002 0.000 0.332 355 Y C -0.295 175.611 175.900 0.010 0.000 1.120 355 Y CA -1.133 56.975 58.100 0.014 0.000 1.416 355 Y CB -0.017 38.453 38.460 0.017 0.000 1.210 355 Y HN -0.265 nan 8.280 nan 0.000 0.528 356 D N 6.009 126.261 120.400 -0.247 0.000 2.362 356 D HA 0.116 4.758 4.640 0.003 0.000 0.242 356 D C 0.957 176.801 176.300 -0.761 0.000 1.132 356 D CA -0.003 53.783 54.000 -0.357 0.000 0.907 356 D CB 0.807 41.540 40.800 -0.112 0.000 1.195 356 D HN 0.790 nan 8.370 nan 0.000 0.429 357 R N 0.007 120.208 120.500 -0.497 0.000 2.287 357 R HA 0.045 4.387 4.340 0.003 0.000 0.197 357 R C 1.632 177.846 176.300 -0.144 0.000 0.900 357 R CA 0.095 55.972 56.100 -0.371 0.000 1.052 357 R CB -0.302 29.824 30.300 -0.290 0.000 1.117 357 R HN 0.350 nan 8.270 nan 0.000 0.568 358 S N 1.880 117.507 115.700 -0.122 0.000 2.345 358 S HA -0.131 4.341 4.470 0.003 0.000 0.220 358 S C 1.967 176.548 174.600 -0.032 0.000 1.031 358 S CA 1.586 59.749 58.200 -0.062 0.000 0.996 358 S CB -0.650 62.515 63.200 -0.058 0.000 0.882 358 S HN 0.465 nan 8.310 nan 0.000 0.445 359 T N -0.738 113.800 114.554 -0.026 0.000 3.044 359 T HA 0.273 4.625 4.350 0.003 0.000 0.250 359 T C 0.813 175.528 174.700 0.025 0.000 1.081 359 T CA 0.252 62.352 62.100 -0.001 0.000 1.040 359 T CB -0.363 68.505 68.868 -0.000 0.000 0.962 359 T HN 0.317 nan 8.240 nan 0.000 0.506 360 S N 2.141 117.868 115.700 0.045 0.000 2.885 360 S HA -0.027 4.445 4.470 0.003 0.000 0.334 360 S C 0.858 175.506 174.600 0.079 0.000 1.224 360 S CA -0.127 58.143 58.200 0.116 0.000 1.080 360 S CB -0.562 62.773 63.200 0.226 0.000 0.801 360 S HN 0.514 nan 8.310 nan 0.000 0.510 361 N N 3.655 122.394 118.700 0.065 0.000 2.515 361 N HA 0.178 4.920 4.740 0.003 0.000 0.191 361 N C -0.493 175.040 175.510 0.039 0.000 1.182 361 N CA 0.272 53.345 53.050 0.039 0.000 0.879 361 N CB 0.041 38.541 38.487 0.022 0.000 0.984 361 N HN 0.552 nan 8.380 nan 0.000 0.453 362 I N 0.284 120.891 120.570 0.063 0.000 2.328 362 I HA 0.075 4.247 4.170 0.003 0.000 0.287 362 I C -0.274 175.878 176.117 0.059 0.000 1.012 362 I CA -0.847 60.480 61.300 0.045 0.000 1.195 362 I CB 0.977 38.995 38.000 0.029 0.000 1.350 362 I HN -0.051 nan 8.210 nan 0.000 0.464 363 D N 9.449 129.870 120.400 0.035 0.000 2.401 363 D HA 0.079 4.721 4.640 0.003 0.000 0.254 363 D C -1.571 174.750 176.300 0.035 0.000 1.192 363 D CA -1.890 52.131 54.000 0.035 0.000 0.885 363 D CB 1.466 42.279 40.800 0.021 0.000 1.147 363 D HN 0.208 nan 8.370 nan 0.000 0.478 364 P HA -0.088 nan 4.420 nan 0.000 0.216 364 P C 1.622 178.938 177.300 0.026 0.000 1.153 364 P CA 0.905 64.037 63.100 0.052 0.000 0.844 364 P CB 0.112 31.861 31.700 0.082 0.000 0.787 365 L N -0.596 120.642 121.223 0.024 0.000 2.093 365 L HA -0.084 4.258 4.340 0.003 0.000 0.208 365 L C 1.766 178.640 176.870 0.007 0.000 1.085 365 L CA 1.532 56.381 54.840 0.014 0.000 0.755 365 L CB -1.115 40.953 42.059 0.015 0.000 0.904 365 L HN -0.026 nan 8.230 nan 0.000 0.435 366 K N 0.033 120.437 120.400 0.006 0.000 2.410 366 K HA 0.082 4.404 4.320 0.003 0.000 0.200 366 K C 1.732 178.324 176.600 -0.013 0.000 1.023 366 K CA 0.652 56.939 56.287 -0.000 0.000 1.149 366 K CB 0.037 32.541 32.500 0.005 0.000 0.859 366 K HN 0.373 nan 8.250 nan 0.000 0.514 367 T N -1.276 113.267 114.554 -0.019 0.000 2.833 367 T HA -0.109 4.243 4.350 0.003 0.000 0.269 367 T C 2.201 176.871 174.700 -0.050 0.000 1.054 367 T CA 0.949 63.026 62.100 -0.039 0.000 1.135 367 T CB -0.154 68.690 68.868 -0.040 0.000 0.869 367 T HN 0.172 nan 8.240 nan 0.000 0.466 368 A N 2.655 125.453 122.820 -0.037 0.000 1.903 368 A HA -0.217 4.105 4.320 0.003 0.000 0.219 368 A C 2.152 179.707 177.584 -0.049 0.000 1.191 368 A CA 2.153 54.165 52.037 -0.042 0.000 0.638 368 A CB -0.931 18.053 19.000 -0.026 0.000 0.823 368 A HN 0.547 nan 8.150 nan 0.000 0.451 369 D N -0.821 119.559 120.400 -0.034 0.000 2.162 369 D HA -0.054 4.588 4.640 0.003 0.000 0.203 369 D C 1.797 178.059 176.300 -0.063 0.000 0.967 369 D CA 0.932 54.916 54.000 -0.027 0.000 0.840 369 D CB -0.493 40.309 40.800 0.002 0.000 0.972 369 D HN 0.330 nan 8.370 nan 0.000 0.482 370 L N 1.147 122.327 121.223 -0.072 0.000 2.079 370 L HA -0.073 4.269 4.340 0.003 0.000 0.210 370 L C 2.044 178.827 176.870 -0.144 0.000 1.081 370 L CA 1.594 56.372 54.840 -0.103 0.000 0.752 370 L CB -0.867 41.140 42.059 -0.086 0.000 0.896 370 L HN -0.014 nan 8.230 nan 0.000 0.433 371 A N -0.793 121.943 122.820 -0.141 0.000 1.877 371 A HA -0.256 4.066 4.320 0.003 0.000 0.216 371 A C 2.341 179.850 177.584 -0.125 0.000 1.186 371 A CA 1.723 53.656 52.037 -0.173 0.000 0.620 371 A CB -0.737 18.154 19.000 -0.181 0.000 0.822 371 A HN 0.636 nan 8.150 nan 0.000 0.443 372 E N 0.083 120.223 120.200 -0.100 0.000 2.051 372 E HA -0.261 4.091 4.350 0.003 0.000 0.192 372 E C 2.060 178.609 176.600 -0.086 0.000 0.991 372 E CA 1.519 57.892 56.400 -0.044 0.000 0.799 372 E CB -0.215 29.472 29.700 -0.022 0.000 0.748 372 E HN 0.603 nan 8.360 nan 0.000 0.449 373 K N 0.119 120.370 120.400 -0.249 0.000 2.015 373 K HA -0.231 4.091 4.320 0.003 0.000 0.216 373 K C 2.235 178.518 176.600 -0.528 0.000 1.052 373 K CA 1.877 57.758 56.287 -0.676 0.000 0.937 373 K CB -0.194 31.946 32.500 -0.600 0.000 0.719 373 K HN 0.101 nan 8.250 nan 0.000 0.446 374 L N 0.316 121.361 121.223 -0.297 0.000 2.017 374 L HA -0.118 4.224 4.340 0.003 0.000 0.208 374 L C 2.298 179.107 176.870 -0.101 0.000 1.073 374 L CA 1.578 56.299 54.840 -0.199 0.000 0.745 374 L CB -0.841 41.117 42.059 -0.169 0.000 0.894 374 L HN 0.247 nan 8.230 nan 0.000 0.432 375 F N 0.568 120.408 119.950 -0.184 0.000 2.065 375 F HA -0.311 4.218 4.527 0.004 0.000 0.298 375 F C 2.406 178.162 175.800 -0.074 0.000 1.112 375 F CA 1.911 59.853 58.000 -0.097 0.000 1.212 375 F CB -0.150 38.803 39.000 -0.079 0.000 0.975 375 F HN -0.016 nan 8.300 nan 0.000 0.476 376 K N -0.076 120.333 120.400 0.014 0.000 2.076 376 K HA -0.049 4.273 4.320 0.003 0.000 0.204 376 K C 2.182 178.705 176.600 -0.128 0.000 1.051 376 K CA 1.189 57.457 56.287 -0.032 0.000 0.949 376 K CB -0.383 32.204 32.500 0.145 0.000 0.726 376 K HN 0.321 nan 8.250 nan 0.000 0.443 377 L N 1.531 122.606 121.223 -0.247 0.000 2.042 377 L HA -0.236 4.106 4.340 0.003 0.000 0.210 377 L C 2.597 179.272 176.870 -0.325 0.000 1.076 377 L CA 1.601 56.188 54.840 -0.421 0.000 0.749 377 L CB -0.531 41.103 42.059 -0.709 0.000 0.893 377 L HN 0.291 nan 8.230 nan 0.000 0.432 378 S N -0.822 114.769 115.700 -0.182 0.000 2.442 378 S HA -0.218 4.254 4.470 0.003 0.000 0.236 378 S C 1.992 176.553 174.600 -0.066 0.000 1.007 378 S CA 0.983 59.157 58.200 -0.045 0.000 0.965 378 S CB -0.196 62.974 63.200 -0.049 0.000 0.773 378 S HN 0.400 nan 8.310 nan 0.000 0.504 379 R N -0.132 120.281 120.500 -0.145 0.000 2.404 379 R HA 0.320 4.662 4.340 0.003 0.000 0.237 379 R C 1.094 177.364 176.300 -0.049 0.000 0.907 379 R CA 0.577 56.603 56.100 -0.122 0.000 1.063 379 R CB 0.306 30.464 30.300 -0.238 0.000 1.134 379 R HN 0.540 nan 8.270 nan 0.000 0.529 380 G N 1.499 110.270 108.800 -0.049 0.000 2.171 380 G HA2 -0.226 3.736 3.960 0.003 0.000 0.238 380 G HA3 -0.226 3.736 3.960 0.003 0.000 0.238 380 G C 0.169 175.066 174.900 -0.006 0.000 1.039 380 G CA -0.015 45.076 45.100 -0.017 0.000 0.759 380 G HN 0.187 nan 8.290 nan 0.000 0.501 381 R N -0.908 119.593 120.500 0.003 0.000 2.629 381 R HA 0.175 4.517 4.340 0.003 0.000 0.408 381 R C -0.255 176.101 176.300 0.094 0.000 1.057 381 R CA -0.604 55.519 56.100 0.038 0.000 1.119 381 R CB 0.273 30.600 30.300 0.045 0.000 1.403 381 R HN 0.426 nan 8.270 nan 0.000 0.576 382 Y N 1.371 121.622 120.300 -0.081 0.000 2.595 382 Y HA 0.486 5.038 4.550 0.002 0.000 0.347 382 Y C 0.209 176.074 175.900 -0.058 0.000 1.025 382 Y CA -1.300 56.755 58.100 -0.074 0.000 1.295 382 Y CB 0.701 39.080 38.460 -0.136 0.000 1.147 382 Y HN 0.128 nan 8.280 nan 0.000 0.515 383 G N 7.661 116.331 108.800 -0.216 0.000 2.504 383 G HA2 0.462 4.424 3.960 0.003 0.000 0.326 383 G HA3 0.462 4.424 3.960 0.003 0.000 0.326 383 G C -0.823 173.949 174.900 -0.212 0.000 1.073 383 G CA -0.586 44.407 45.100 -0.178 0.000 1.030 383 G HN 0.628 nan 8.290 nan 0.000 0.448 384 L N 3.666 124.612 121.223 -0.462 0.000 2.439 384 L HA 0.406 4.748 4.340 0.003 0.000 0.261 384 L C -1.570 174.857 176.870 -0.739 0.000 1.153 384 L CA -1.877 52.655 54.840 -0.514 0.000 0.808 384 L CB 1.561 43.295 42.059 -0.542 0.000 1.126 384 L HN 0.315 nan 8.230 nan 0.000 0.460 385 P HA 0.169 nan 4.420 nan 0.000 0.277 385 P C -0.967 175.918 177.300 -0.692 0.000 1.240 385 P CA -0.613 61.627 63.100 -1.433 0.000 0.798 385 P CB 0.906 31.853 31.700 -1.256 0.000 0.979 386 L N 1.547 122.470 121.223 -0.501 0.000 2.410 386 L HA 0.292 4.634 4.340 0.003 0.000 0.273 386 L C 1.069 177.785 176.870 -0.257 0.000 1.152 386 L CA 1.141 55.782 54.840 -0.331 0.000 0.855 386 L CB -0.023 41.918 42.059 -0.197 0.000 1.129 386 L HN 0.393 nan 8.230 nan 0.000 0.463 387 S N 1.553 117.131 115.700 -0.204 0.000 2.619 387 S HA 0.407 4.879 4.470 0.003 0.000 0.280 387 S C -0.472 174.080 174.600 -0.079 0.000 1.150 387 S CA -0.571 57.543 58.200 -0.144 0.000 0.978 387 S CB 1.349 64.453 63.200 -0.160 0.000 1.041 387 S HN 0.589 nan 8.310 nan 0.000 0.485 388 S N 2.501 118.172 115.700 -0.048 0.000 2.558 388 S HA 0.172 4.644 4.470 0.003 0.000 0.288 388 S C 0.425 175.027 174.600 0.003 0.000 1.318 388 S CA -0.162 58.033 58.200 -0.010 0.000 1.056 388 S CB 0.140 63.340 63.200 -0.001 0.000 0.853 388 S HN 0.731 nan 8.310 nan 0.000 0.505 389 R N 3.527 124.048 120.500 0.034 0.000 2.643 389 R HA 0.271 4.613 4.340 0.003 0.000 0.270 389 R C -2.264 174.067 176.300 0.053 0.000 1.061 389 R CA -1.055 55.076 56.100 0.052 0.000 1.107 389 R CB -0.068 30.276 30.300 0.074 0.000 0.999 389 R HN 0.376 nan 8.270 nan 0.000 0.460 390 P HA 0.015 nan 4.420 nan 0.000 0.274 390 P C -0.762 176.560 177.300 0.036 0.000 1.246 390 P CA -0.665 62.448 63.100 0.020 0.000 0.795 390 P CB 0.488 32.201 31.700 0.021 0.000 1.006 391 V N -0.086 119.814 119.914 -0.024 0.000 2.999 391 V HA 0.149 4.271 4.120 0.003 0.000 0.307 391 V C 0.386 176.509 176.094 0.049 0.000 1.084 391 V CA -0.727 61.554 62.300 -0.031 0.000 1.155 391 V CB -0.008 31.712 31.823 -0.173 0.000 0.975 391 V HN 0.429 nan 8.190 nan 0.000 0.490 392 V N 2.451 122.403 119.914 0.064 0.000 2.740 392 V HA 0.347 4.469 4.120 0.003 0.000 0.303 392 V C 0.970 177.130 176.094 0.109 0.000 1.054 392 V CA 0.094 62.412 62.300 0.030 0.000 1.106 392 V CB 0.121 31.884 31.823 -0.100 0.000 0.957 392 V HN 1.023 nan 8.190 nan 0.000 0.486 393 K N 2.281 122.794 120.400 0.188 0.000 2.287 393 K HA 0.223 4.545 4.320 0.003 0.000 0.199 393 K C 0.628 177.458 176.600 0.384 0.000 1.061 393 K CA 0.934 57.381 56.287 0.268 0.000 0.976 393 K CB 0.537 33.126 32.500 0.148 0.000 0.898 393 K HN 0.962 nan 8.250 nan 0.000 0.492 394 S N -0.074 115.812 115.700 0.309 0.000 2.541 394 S HA 0.633 5.105 4.470 0.003 0.000 0.280 394 S C -0.886 173.863 174.600 0.248 0.000 1.112 394 S CA -0.948 57.411 58.200 0.266 0.000 0.925 394 S CB 1.984 65.264 63.200 0.134 0.000 1.067 394 S HN 0.029 nan 8.310 nan 0.000 0.479 395 M N 3.387 123.141 119.600 0.257 0.000 2.393 395 M HA 0.576 5.058 4.480 0.003 0.000 0.299 395 M C -1.431 174.934 176.300 0.109 0.000 1.103 395 M CA -0.476 54.931 55.300 0.179 0.000 0.910 395 M CB 2.336 35.077 32.600 0.235 0.000 1.659 395 M HN 0.907 nan 8.290 nan 0.000 0.445 396 M N 2.359 121.992 119.600 0.055 0.000 2.446 396 M HA 0.542 5.024 4.480 0.003 0.000 0.294 396 M C -1.792 174.473 176.300 -0.058 0.000 1.158 396 M CA -0.232 55.062 55.300 -0.011 0.000 0.899 396 M CB 2.396 34.982 32.600 -0.023 0.000 1.687 396 M HN 0.648 nan 8.290 nan 0.000 0.455 397 S N 4.129 119.720 115.700 -0.182 0.000 2.733 397 S HA 0.640 5.112 4.470 0.003 0.000 0.294 397 S C -1.344 172.753 174.600 -0.838 0.000 1.149 397 S CA -0.669 57.347 58.200 -0.306 0.000 1.034 397 S CB 0.759 63.871 63.200 -0.148 0.000 1.015 397 S HN 0.892 nan 8.310 nan 0.000 0.486 398 N N 2.654 121.001 118.700 -0.588 0.000 2.629 398 N HA 0.681 5.423 4.740 0.003 0.000 0.279 398 N C -1.504 173.884 175.510 -0.203 0.000 1.344 398 N CA -0.819 51.855 53.050 -0.627 0.000 0.789 398 N CB 1.297 39.605 38.487 -0.299 0.000 1.508 398 N HN 0.436 nan 8.380 nan 0.000 0.516 399 K N -0.258 120.091 120.400 -0.085 0.000 2.513 399 K HA 0.452 4.774 4.320 0.003 0.000 0.251 399 K C -1.781 174.726 176.600 -0.156 0.000 0.939 399 K CA -0.403 55.809 56.287 -0.124 0.000 0.793 399 K CB 0.910 33.144 32.500 -0.444 0.000 1.241 399 K HN 0.555 nan 8.250 nan 0.000 0.431 400 N N 4.344 122.983 118.700 -0.102 0.000 2.414 400 N HA 0.293 5.035 4.740 0.003 0.000 0.256 400 N C -0.869 174.575 175.510 -0.109 0.000 1.029 400 N CA -0.232 52.776 53.050 -0.070 0.000 0.948 400 N CB 0.627 39.108 38.487 -0.010 0.000 1.102 400 N HN 0.480 nan 8.380 nan 0.000 0.496 401 L N 2.911 124.065 121.223 -0.114 0.000 2.289 401 L HA 0.503 4.845 4.340 0.003 0.000 0.285 401 L C 0.716 177.556 176.870 -0.050 0.000 1.049 401 L CA -0.469 54.307 54.840 -0.106 0.000 0.804 401 L CB 1.026 43.015 42.059 -0.115 0.000 1.195 401 L HN 0.254 nan 8.230 nan 0.000 0.428 402 R N 1.224 121.702 120.500 -0.036 0.000 2.888 402 R HA 0.805 5.147 4.340 0.003 0.000 0.266 402 R C -0.034 176.260 176.300 -0.011 0.000 1.020 402 R CA -0.331 55.757 56.100 -0.020 0.000 0.963 402 R CB 2.022 32.309 30.300 -0.023 0.000 1.197 402 R HN 0.796 nan 8.270 nan 0.000 0.481 403 G N 1.131 109.927 108.800 -0.007 0.000 2.698 403 G HA2 -0.293 3.669 3.960 0.003 0.000 0.233 403 G HA3 -0.293 3.669 3.960 0.003 0.000 0.233 403 G C -0.511 174.389 174.900 0.001 0.000 1.352 403 G CA -0.366 44.733 45.100 -0.003 0.000 0.879 403 G HN 0.551 nan 8.290 nan 0.000 0.567 404 K N 0.291 120.693 120.400 0.004 0.000 2.681 404 K HA 0.369 4.691 4.320 0.003 0.000 0.211 404 K C 2.109 178.716 176.600 0.011 0.000 1.075 404 K CA 0.610 56.899 56.287 0.005 0.000 1.141 404 K CB 0.568 33.066 32.500 -0.003 0.000 0.896 404 K HN 0.557 nan 8.250 nan 0.000 0.470 405 S N 0.005 115.727 115.700 0.036 0.000 2.359 405 S HA -0.178 4.294 4.470 0.003 0.000 0.224 405 S C 1.076 175.717 174.600 0.069 0.000 1.035 405 S CA 0.816 59.054 58.200 0.063 0.000 1.018 405 S CB -0.070 63.219 63.200 0.148 0.000 0.876 405 S HN 0.494 nan 8.310 nan 0.000 0.448 406 C N 2.373 121.730 119.300 0.094 0.000 2.145 406 C HA 0.558 5.020 4.460 0.003 0.000 0.374 406 C C 0.788 175.780 174.990 0.004 0.000 1.035 406 C CA -0.699 58.376 59.018 0.096 0.000 1.431 406 C CB -2.028 25.807 27.740 0.158 0.000 1.789 406 C HN 0.666 nan 8.230 nan 0.000 0.483 407 N N 0.992 119.582 118.700 -0.184 0.000 2.171 407 N HA 0.122 4.864 4.740 0.003 0.000 0.212 407 N C -0.099 174.801 175.510 -1.016 0.000 1.184 407 N CA 0.054 52.834 53.050 -0.450 0.000 0.888 407 N CB 0.558 38.919 38.487 -0.210 0.000 1.038 407 N HN 0.717 nan 8.380 nan 0.000 0.517 408 S N -1.707 113.545 115.700 -0.747 0.000 2.638 408 S HA 0.382 4.854 4.470 0.003 0.000 0.274 408 S C 0.606 175.099 174.600 -0.179 0.000 1.157 408 S CA -0.802 57.070 58.200 -0.547 0.000 0.826 408 S CB 0.840 63.884 63.200 -0.260 0.000 1.139 408 S HN -0.023 nan 8.310 nan 0.000 0.474 409 I N 0.985 121.553 120.570 -0.005 0.000 2.286 409 I HA -0.122 4.050 4.170 0.003 0.000 0.248 409 I C 2.031 178.172 176.117 0.040 0.000 1.115 409 I CA 1.151 62.514 61.300 0.103 0.000 1.392 409 I CB -0.120 37.938 38.000 0.096 0.000 1.065 409 I HN 0.623 nan 8.210 nan 0.000 0.418 410 V N 0.569 120.474 119.914 -0.016 0.000 2.343 410 V HA -0.313 3.809 4.120 0.003 0.000 0.247 410 V C 2.045 178.106 176.094 -0.055 0.000 1.051 410 V CA 2.020 64.297 62.300 -0.039 0.000 1.036 410 V CB -0.665 31.123 31.823 -0.059 0.000 0.654 410 V HN 0.435 nan 8.190 nan 0.000 0.451 411 D N -0.585 119.781 120.400 -0.057 0.000 2.117 411 D HA -0.149 4.493 4.640 0.003 0.000 0.197 411 D C 2.182 178.511 176.300 0.048 0.000 0.987 411 D CA 1.696 55.667 54.000 -0.049 0.000 0.829 411 D CB -0.214 40.568 40.800 -0.030 0.000 0.961 411 D HN 0.470 nan 8.370 nan 0.000 0.460 412 C N 0.641 120.011 119.300 0.118 0.000 2.429 412 C HA -0.049 4.413 4.460 0.003 0.000 0.277 412 C C 2.856 177.915 174.990 0.115 0.000 1.262 412 C CA -0.010 59.125 59.018 0.195 0.000 1.733 412 C CB -0.936 26.924 27.740 0.201 0.000 2.010 412 C HN 0.349 nan 8.230 nan 0.000 0.483 413 I N 0.892 121.486 120.570 0.040 0.000 2.315 413 I HA -0.173 3.999 4.170 0.003 0.000 0.248 413 I C 2.498 178.566 176.117 -0.082 0.000 1.117 413 I CA 1.304 62.600 61.300 -0.007 0.000 1.404 413 I CB -0.556 37.436 38.000 -0.015 0.000 1.071 413 I HN 0.261 nan 8.210 nan 0.000 0.419 414 S N -0.111 115.496 115.700 -0.154 0.000 2.383 414 S HA -0.209 4.263 4.470 0.003 0.000 0.229 414 S C 1.608 175.974 174.600 -0.391 0.000 1.030 414 S CA 1.486 59.507 58.200 -0.299 0.000 1.002 414 S CB -0.344 62.602 63.200 -0.424 0.000 0.829 414 S HN 0.484 nan 8.310 nan 0.000 0.467 415 W N 1.389 122.524 121.300 -0.275 0.000 2.436 415 W HA 0.155 4.817 4.660 0.004 0.000 0.284 415 W C 1.863 177.879 176.519 -0.838 0.000 1.225 415 W CA 0.009 57.028 57.345 -0.542 0.000 1.271 415 W CB -0.274 28.906 29.460 -0.466 0.000 1.114 415 W HN 0.212 nan 8.180 nan 0.000 0.559 416 L N 0.273 121.375 121.223 -0.200 0.000 2.131 416 L HA -0.208 4.134 4.340 0.003 0.000 0.210 416 L C 2.089 178.905 176.870 -0.089 0.000 1.092 416 L CA 1.335 56.121 54.840 -0.089 0.000 0.759 416 L CB -0.621 41.471 42.059 0.055 0.000 0.903 416 L HN 0.087 nan 8.230 nan 0.000 0.435 417 E N -0.533 119.589 120.200 -0.131 0.000 2.077 417 E HA -0.190 4.162 4.350 0.003 0.000 0.193 417 E C 2.252 178.780 176.600 -0.119 0.000 0.989 417 E CA 1.189 57.535 56.400 -0.090 0.000 0.800 417 E CB -0.014 29.626 29.700 -0.100 0.000 0.746 417 E HN 0.270 nan 8.360 nan 0.000 0.452 418 V N 0.846 120.617 119.914 -0.238 0.000 2.358 418 V HA -0.218 3.904 4.120 0.003 0.000 0.246 418 V C 1.896 177.840 176.094 -0.251 0.000 1.047 418 V CA 1.429 63.515 62.300 -0.356 0.000 1.035 418 V CB -0.454 31.203 31.823 -0.277 0.000 0.658 418 V HN 0.179 nan 8.190 nan 0.000 0.452 419 F N -0.290 119.620 119.950 -0.068 0.000 2.113 419 F HA -0.137 4.393 4.527 0.004 0.000 0.297 419 F C 2.648 178.445 175.800 -0.005 0.000 1.103 419 F CA 0.845 58.827 58.000 -0.031 0.000 1.248 419 F CB -1.790 37.235 39.000 0.042 0.000 0.999 419 F HN 0.162 nan 8.300 nan 0.000 0.475 420 C N 0.358 119.781 119.300 0.206 0.000 2.413 420 C HA -0.183 4.279 4.460 0.003 0.000 0.277 420 C C 3.164 178.253 174.990 0.166 0.000 1.228 420 C CA 1.153 60.277 59.018 0.177 0.000 1.731 420 C CB -1.546 26.273 27.740 0.131 0.000 2.042 420 C HN 0.541 nan 8.230 nan 0.000 0.468 421 A N -0.094 122.785 122.820 0.099 0.000 1.927 421 A HA -0.305 4.017 4.320 0.003 0.000 0.220 421 A C 2.136 179.843 177.584 0.205 0.000 1.185 421 A CA 2.306 54.434 52.037 0.151 0.000 0.639 421 A CB -0.716 18.360 19.000 0.126 0.000 0.820 421 A HN 0.754 nan 8.150 nan 0.000 0.451 422 E N -0.596 119.655 120.200 0.084 0.000 2.072 422 E HA -0.069 4.283 4.350 0.003 0.000 0.190 422 E C 1.995 178.708 176.600 0.188 0.000 0.982 422 E CA 0.785 57.289 56.400 0.174 0.000 0.803 422 E CB -0.127 29.621 29.700 0.081 0.000 0.755 422 E HN 0.657 nan 8.360 nan 0.000 0.453 423 L N 0.304 121.631 121.223 0.174 0.000 2.156 423 L HA -0.118 4.224 4.340 0.003 0.000 0.208 423 L C 2.568 179.536 176.870 0.163 0.000 1.095 423 L CA 1.057 55.995 54.840 0.162 0.000 0.770 423 L CB -0.432 41.732 42.059 0.175 0.000 0.914 423 L HN 0.147 nan 8.230 nan 0.000 0.439 424 T N -0.512 114.180 114.554 0.231 0.000 2.652 424 T HA -0.224 4.128 4.350 0.003 0.000 0.267 424 T C 2.111 176.920 174.700 0.183 0.000 1.039 424 T CA 1.962 64.220 62.100 0.262 0.000 1.153 424 T CB -0.282 68.786 68.868 0.333 0.000 0.863 424 T HN 0.530 nan 8.240 nan 0.000 0.428 425 S N 1.336 117.160 115.700 0.207 0.000 2.447 425 S HA -0.034 4.438 4.470 0.003 0.000 0.233 425 S C 2.018 176.691 174.600 0.122 0.000 1.006 425 S CA 0.620 58.934 58.200 0.189 0.000 0.957 425 S CB -0.300 63.066 63.200 0.277 0.000 0.773 425 S HN 0.430 nan 8.310 nan 0.000 0.507 426 R N 0.203 120.765 120.500 0.104 0.000 2.153 426 R HA 0.280 4.622 4.340 0.003 0.000 0.218 426 R C 2.113 178.399 176.300 -0.023 0.000 1.072 426 R CA 1.170 57.298 56.100 0.046 0.000 0.990 426 R CB -0.386 29.950 30.300 0.061 0.000 0.889 426 R HN 0.474 nan 8.270 nan 0.000 0.452 427 I N 0.914 121.465 120.570 -0.033 0.000 2.315 427 I HA -0.271 3.901 4.170 0.003 0.000 0.248 427 I C 2.267 178.325 176.117 -0.097 0.000 1.117 427 I CA 1.356 62.586 61.300 -0.118 0.000 1.404 427 I CB -0.163 37.700 38.000 -0.227 0.000 1.071 427 I HN 0.197 nan 8.210 nan 0.000 0.419 428 Q N 0.205 119.989 119.800 -0.028 0.000 2.084 428 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 428 Q C 1.734 177.714 176.000 -0.033 0.000 0.978 428 Q CA 1.912 57.712 55.803 -0.004 0.000 0.844 428 Q CB -0.170 28.599 28.738 0.053 0.000 0.898 428 Q HN 0.436 nan 8.270 nan 0.000 0.426 429 D N 0.269 120.647 120.400 -0.037 0.000 2.144 429 D HA -0.115 4.527 4.640 0.003 0.000 0.199 429 D C 1.717 177.920 176.300 -0.162 0.000 0.984 429 D CA 0.738 54.701 54.000 -0.061 0.000 0.834 429 D CB 0.068 40.848 40.800 -0.033 0.000 0.955 429 D HN 0.106 nan 8.370 nan 0.000 0.465 430 L N 0.308 121.391 121.223 -0.233 0.000 2.056 430 L HA -0.104 4.238 4.340 0.003 0.000 0.207 430 L C 2.252 178.840 176.870 -0.471 0.000 1.078 430 L CA 1.226 55.781 54.840 -0.476 0.000 0.749 430 L CB -0.436 41.353 42.059 -0.449 0.000 0.901 430 L HN 0.186 nan 8.230 nan 0.000 0.433 431 E N -0.487 119.590 120.200 -0.205 0.000 2.110 431 E HA -0.244 4.108 4.350 0.003 0.000 0.193 431 E C 2.186 178.753 176.600 -0.056 0.000 0.988 431 E CA 1.008 57.362 56.400 -0.076 0.000 0.804 431 E CB 0.056 29.741 29.700 -0.026 0.000 0.745 431 E HN 0.566 nan 8.360 nan 0.000 0.458 432 Q N 0.283 120.037 119.800 -0.076 0.000 2.123 432 Q HA -0.167 4.175 4.340 0.003 0.000 0.199 432 Q C 2.092 178.060 176.000 -0.054 0.000 0.966 432 Q CA 0.874 56.654 55.803 -0.039 0.000 0.845 432 Q CB -0.050 28.675 28.738 -0.022 0.000 0.907 432 Q HN 0.308 nan 8.270 nan 0.000 0.439 433 E N 0.059 120.169 120.200 -0.151 0.000 2.077 433 E HA -0.199 4.153 4.350 0.003 0.000 0.193 433 E C 1.169 177.764 176.600 -0.009 0.000 0.989 433 E CA 1.086 57.396 56.400 -0.150 0.000 0.800 433 E CB 0.134 29.635 29.700 -0.332 0.000 0.746 433 E HN 0.345 nan 8.360 nan 0.000 0.452 434 Y N -0.210 120.079 120.300 -0.018 0.000 2.503 434 Y HA 0.159 4.713 4.550 0.006 0.000 0.278 434 Y C 1.054 176.948 175.900 -0.010 0.000 1.111 434 Y CA 0.488 58.576 58.100 -0.020 0.000 1.270 434 Y CB -0.380 38.059 38.460 -0.035 0.000 1.063 434 Y HN 0.052 nan 8.280 nan 0.000 0.548 435 N N 0.689 119.466 118.700 0.129 0.000 2.721 435 N HA -0.243 4.499 4.740 0.003 0.000 0.249 435 N C -1.083 174.479 175.510 0.087 0.000 1.072 435 N CA 0.758 53.857 53.050 0.081 0.000 0.710 435 N CB -0.907 37.617 38.487 0.062 0.000 0.993 435 N HN 0.394 nan 8.380 nan 0.000 0.547 436 K N -0.185 120.286 120.400 0.118 0.000 2.508 436 K HA 0.441 4.763 4.320 0.003 0.000 0.260 436 K C -0.305 176.350 176.600 0.092 0.000 0.949 436 K CA -0.957 55.388 56.287 0.097 0.000 0.834 436 K CB 1.482 34.040 32.500 0.096 0.000 1.365 436 K HN -0.058 nan 8.250 nan 0.000 0.437 437 I N 2.532 123.140 120.570 0.063 0.000 2.496 437 I HA 0.100 4.272 4.170 0.003 0.000 0.285 437 I C -0.176 175.977 176.117 0.059 0.000 1.080 437 I CA -0.161 61.170 61.300 0.051 0.000 1.404 437 I CB 1.067 39.092 38.000 0.042 0.000 1.403 437 I HN 0.266 nan 8.210 nan 0.000 0.539 438 V N 8.495 128.430 119.914 0.035 0.000 2.409 438 V HA 0.469 4.591 4.120 0.003 0.000 0.291 438 V C -0.117 175.989 176.094 0.020 0.000 1.020 438 V CA -0.587 61.738 62.300 0.041 0.000 0.848 438 V CB 2.281 34.090 31.823 -0.023 0.000 0.990 438 V HN 0.535 nan 8.190 nan 0.000 0.430 439 I N 7.972 128.613 120.570 0.118 0.000 2.478 439 I HA 0.563 4.736 4.170 0.003 0.000 0.287 439 I C -2.562 173.691 176.117 0.226 0.000 1.042 439 I CA -2.294 59.057 61.300 0.084 0.000 1.067 439 I CB 3.183 41.189 38.000 0.010 0.000 1.233 439 I HN 0.436 nan 8.210 nan 0.000 0.431 440 P HA 0.291 nan 4.420 nan 0.000 0.280 440 P C -0.627 176.766 177.300 0.155 0.000 1.244 440 P CA -0.419 62.668 63.100 -0.022 0.000 0.784 440 P CB 1.224 32.845 31.700 -0.132 0.000 0.913 441 R N 0.614 121.133 120.500 0.031 0.000 2.308 441 R HA 0.208 4.550 4.340 0.003 0.000 0.202 441 R C 0.290 176.608 176.300 0.030 0.000 0.898 441 R CA 0.506 56.663 56.100 0.094 0.000 1.046 441 R CB 0.032 30.379 30.300 0.079 0.000 1.026 441 R HN 0.436 nan 8.270 nan 0.000 0.512 442 T N 1.196 115.735 114.554 -0.026 0.000 2.861 442 T HA 0.496 4.848 4.350 0.003 0.000 0.287 442 T C -0.671 174.037 174.700 0.013 0.000 1.003 442 T CA -0.446 61.655 62.100 0.001 0.000 0.977 442 T CB 2.813 71.673 68.868 -0.013 0.000 0.996 442 T HN -0.258 nan 8.240 nan 0.000 0.448 443 V N 1.952 121.920 119.914 0.091 0.000 2.604 443 V HA 0.807 4.929 4.120 0.003 0.000 0.305 443 V C -0.077 176.157 176.094 0.233 0.000 1.043 443 V CA -0.861 61.514 62.300 0.125 0.000 0.888 443 V CB 1.891 33.764 31.823 0.084 0.000 0.995 443 V HN 0.847 nan 8.190 nan 0.000 0.429 444 S N 4.344 120.149 115.700 0.176 0.000 2.532 444 S HA 0.757 5.229 4.470 0.003 0.000 0.299 444 S C -1.003 173.708 174.600 0.185 0.000 1.105 444 S CA -0.579 57.724 58.200 0.172 0.000 1.018 444 S CB 0.870 64.117 63.200 0.079 0.000 1.021 444 S HN 0.520 nan 8.310 nan 0.000 0.483 445 I N 3.585 124.292 120.570 0.230 0.000 2.378 445 I HA 0.475 4.647 4.170 0.003 0.000 0.291 445 I C 0.197 176.394 176.117 0.134 0.000 0.992 445 I CA -0.348 61.077 61.300 0.209 0.000 1.154 445 I CB 1.378 39.565 38.000 0.311 0.000 1.315 445 I HN 0.530 nan 8.210 nan 0.000 0.448 446 S N 6.350 122.111 115.700 0.102 0.000 2.526 446 S HA 0.887 5.359 4.470 0.003 0.000 0.293 446 S C -0.680 173.962 174.600 0.069 0.000 1.092 446 S CA -0.481 57.765 58.200 0.077 0.000 0.980 446 S CB 2.227 65.451 63.200 0.040 0.000 1.048 446 S HN 0.444 nan 8.310 nan 0.000 0.483 447 L N 0.606 121.870 121.223 0.070 0.000 2.403 447 L HA 0.790 5.132 4.340 0.003 0.000 0.253 447 L C -1.235 175.644 176.870 0.015 0.000 1.045 447 L CA -0.851 53.996 54.840 0.011 0.000 0.845 447 L CB 1.293 43.316 42.059 -0.060 0.000 1.447 447 L HN 0.385 nan 8.230 nan 0.000 0.411 448 K N 0.226 120.601 120.400 -0.041 0.000 2.324 448 K HA 0.643 4.965 4.320 0.003 0.000 0.253 448 K C -0.528 175.966 176.600 -0.176 0.000 0.932 448 K CA -0.588 55.678 56.287 -0.035 0.000 0.799 448 K CB 2.243 34.762 32.500 0.032 0.000 1.154 448 K HN 0.948 nan 8.250 nan 0.000 0.425 449 T N -1.625 112.820 114.554 -0.182 0.000 2.770 449 T HA 0.116 4.468 4.350 0.003 0.000 0.281 449 T C 1.387 175.892 174.700 -0.325 0.000 0.981 449 T CA -0.494 61.421 62.100 -0.309 0.000 0.955 449 T CB 0.943 69.699 68.868 -0.186 0.000 1.060 449 T HN 0.656 nan 8.240 nan 0.000 0.531 450 K N 0.347 120.581 120.400 -0.278 0.000 2.097 450 K HA -0.207 4.115 4.320 0.003 0.000 0.214 450 K C 1.937 178.304 176.600 -0.389 0.000 1.052 450 K CA 2.170 58.295 56.287 -0.271 0.000 0.932 450 K CB -0.650 31.774 32.500 -0.125 0.000 0.716 450 K HN 0.754 nan 8.250 nan 0.000 0.455 451 S N -1.316 114.251 115.700 -0.222 0.000 2.622 451 S HA 0.056 4.528 4.470 0.003 0.000 0.236 451 S C -0.120 174.507 174.600 0.046 0.000 0.956 451 S CA -0.199 57.953 58.200 -0.080 0.000 0.971 451 S CB -0.382 62.835 63.200 0.029 0.000 0.782 451 S HN 0.481 nan 8.310 nan 0.000 0.468 452 Y N -0.377 119.927 120.300 0.007 0.000 4.841 452 Y HA -0.238 4.314 4.550 0.003 0.000 0.242 452 Y C 0.305 176.218 175.900 0.022 0.000 1.002 452 Y CA 0.601 58.705 58.100 0.006 0.000 2.011 452 Y CB -2.502 35.959 38.460 0.002 0.000 1.554 452 Y HN 0.482 nan 8.280 nan 0.000 0.618 453 E N 0.394 120.670 120.200 0.127 0.000 2.390 453 E HA 0.396 4.748 4.350 0.003 0.000 0.261 453 E C -0.181 176.510 176.600 0.152 0.000 1.076 453 E CA -0.309 56.166 56.400 0.125 0.000 0.905 453 E CB 1.283 31.075 29.700 0.154 0.000 0.984 453 E HN 0.018 nan 8.360 nan 0.000 0.427 454 V N 3.179 123.147 119.914 0.089 0.000 2.427 454 V HA 0.261 4.383 4.120 0.003 0.000 0.286 454 V C -1.026 175.106 176.094 0.063 0.000 1.034 454 V CA -0.450 61.905 62.300 0.092 0.000 0.893 454 V CB 0.290 32.130 31.823 0.029 0.000 0.982 454 V HN 0.519 nan 8.190 nan 0.000 0.452 455 Y N 3.905 124.210 120.300 0.008 0.000 2.499 455 Y HA 0.804 5.356 4.550 0.004 0.000 0.347 455 Y C 0.171 176.079 175.900 0.013 0.000 0.987 455 Y CA -0.849 57.266 58.100 0.025 0.000 1.044 455 Y CB 2.064 40.571 38.460 0.078 0.000 1.245 455 Y HN 0.570 nan 8.280 nan 0.000 0.461 456 R N 2.056 122.632 120.500 0.127 0.000 2.663 456 R HA 0.647 4.989 4.340 0.003 0.000 0.267 456 R C -2.168 174.119 176.300 -0.021 0.000 1.038 456 R CA -0.989 55.142 56.100 0.053 0.000 0.886 456 R CB 1.790 32.100 30.300 0.017 0.000 1.249 456 R HN 0.613 nan 8.270 nan 0.000 0.463 457 K N 1.504 121.853 120.400 -0.086 0.000 2.656 457 K HA 0.377 4.699 4.320 0.003 0.000 0.253 457 K C -1.908 174.449 176.600 -0.405 0.000 1.002 457 K CA -0.296 55.796 56.287 -0.325 0.000 0.880 457 K CB 2.113 34.332 32.500 -0.468 0.000 1.232 457 K HN 0.501 nan 8.250 nan 0.000 0.456 458 S N 1.464 116.985 115.700 -0.300 0.000 2.608 458 S HA 0.956 5.428 4.470 0.003 0.000 0.291 458 S C -0.549 173.999 174.600 -0.086 0.000 1.146 458 S CA -0.127 58.013 58.200 -0.099 0.000 1.043 458 S CB 1.640 64.823 63.200 -0.027 0.000 1.037 458 S HN 0.839 nan 8.310 nan 0.000 0.520 459 G N 1.634 110.566 108.800 0.221 0.000 2.451 459 G HA2 0.537 4.499 3.960 0.003 0.000 0.292 459 G HA3 0.537 4.499 3.960 0.003 0.000 0.292 459 G C -3.566 171.461 174.900 0.212 0.000 1.427 459 G CA -0.888 44.365 45.100 0.254 0.000 0.792 459 G HN 0.441 nan 8.290 nan 0.000 0.498 460 P HA 0.424 nan 4.420 nan 0.000 0.272 460 P C -0.331 176.960 177.300 -0.015 0.000 1.223 460 P CA -0.418 62.709 63.100 0.045 0.000 0.784 460 P CB 1.696 33.412 31.700 0.026 0.000 0.923 461 V N 0.874 120.740 119.914 -0.081 0.000 2.495 461 V HA 0.774 4.896 4.120 0.003 0.000 0.298 461 V C -0.819 175.014 176.094 -0.435 0.000 1.031 461 V CA -0.853 61.301 62.300 -0.244 0.000 0.871 461 V CB 1.103 32.793 31.823 -0.222 0.000 0.988 461 V HN 0.746 nan 8.190 nan 0.000 0.432 462 A N 5.854 128.383 122.820 -0.484 0.000 2.337 462 A HA 0.881 5.203 4.320 0.003 0.000 0.329 462 A C -1.565 175.665 177.584 -0.590 0.000 1.146 462 A CA -0.503 51.295 52.037 -0.398 0.000 0.800 462 A CB 1.052 19.953 19.000 -0.164 0.000 1.220 462 A HN 0.932 nan 8.150 nan 0.000 0.472 463 Y N 1.362 121.679 120.300 0.028 0.000 2.341 463 Y HA 0.312 4.863 4.550 0.003 0.000 0.338 463 Y C 1.404 177.318 175.900 0.022 0.000 0.965 463 Y CA -0.923 57.190 58.100 0.021 0.000 1.108 463 Y CB 1.971 40.456 38.460 0.042 0.000 1.180 463 Y HN 0.828 nan 8.280 nan 0.000 0.458 464 K N 0.994 121.476 120.400 0.137 0.000 2.280 464 K HA 0.097 4.419 4.320 0.003 0.000 0.202 464 K C 0.781 177.437 176.600 0.093 0.000 1.047 464 K CA 0.934 57.272 56.287 0.086 0.000 0.942 464 K CB 0.127 32.662 32.500 0.059 0.000 0.739 464 K HN 0.704 nan 8.250 nan 0.000 0.457 465 G N 1.291 110.165 108.800 0.123 0.000 2.644 465 G HA2 0.393 4.355 3.960 0.003 0.000 0.307 465 G HA3 0.393 4.355 3.960 0.003 0.000 0.307 465 G C 0.790 175.752 174.900 0.104 0.000 1.250 465 G CA -0.840 44.314 45.100 0.090 0.000 0.996 465 G HN 0.153 nan 8.290 nan 0.000 0.489 466 I N -1.278 119.333 120.570 0.068 0.000 2.286 466 I HA -0.053 4.119 4.170 0.003 0.000 0.248 466 I C 1.175 177.308 176.117 0.028 0.000 1.115 466 I CA 0.601 61.937 61.300 0.060 0.000 1.392 466 I CB -0.577 37.450 38.000 0.045 0.000 1.065 466 I HN 0.402 nan 8.210 nan 0.000 0.418 467 N N 2.011 120.717 118.700 0.010 0.000 2.347 467 N HA 0.006 4.748 4.740 0.003 0.000 0.253 467 N C -0.660 174.751 175.510 -0.164 0.000 1.274 467 N CA -0.404 52.630 53.050 -0.026 0.000 0.941 467 N CB 0.680 39.176 38.487 0.015 0.000 1.200 467 N HN 0.280 nan 8.380 nan 0.000 0.514 468 F N -0.113 119.648 119.950 -0.316 0.000 2.404 468 F HA 0.347 4.877 4.527 0.004 0.000 0.345 468 F C -0.462 175.281 175.800 -0.095 0.000 1.110 468 F CA -0.497 57.221 58.000 -0.470 0.000 1.130 468 F CB 0.884 39.694 39.000 -0.316 0.000 1.129 468 F HN 0.335 nan 8.300 nan 0.000 0.500 469 Q N 4.765 124.103 119.800 -0.769 0.000 2.303 469 Q HA 0.105 4.447 4.340 0.003 0.000 0.267 469 Q C 0.826 176.441 176.000 -0.641 0.000 1.011 469 Q CA -0.246 55.267 55.803 -0.483 0.000 0.740 469 Q CB 1.955 30.637 28.738 -0.094 0.000 1.250 469 Q HN 1.007 nan 8.270 nan 0.000 0.458 470 S N 1.976 117.360 115.700 -0.526 0.000 2.399 470 S HA -0.325 4.147 4.470 0.003 0.000 0.235 470 S C 1.580 176.150 174.600 -0.050 0.000 1.063 470 S CA 2.530 60.637 58.200 -0.154 0.000 1.070 470 S CB -0.173 63.078 63.200 0.085 0.000 0.904 470 S HN 0.814 nan 8.310 nan 0.000 0.456 471 H N 0.351 119.360 119.070 -0.102 0.000 2.457 471 H HA 0.030 4.588 4.556 0.003 0.000 0.297 471 H C 2.005 177.287 175.328 -0.076 0.000 1.092 471 H CA 1.862 57.872 56.048 -0.062 0.000 1.309 471 H CB -0.095 29.639 29.762 -0.047 0.000 1.382 471 H HN 0.383 nan 8.280 nan 0.000 0.535 472 E N -0.084 120.041 120.200 -0.126 0.000 2.299 472 E HA -0.065 4.287 4.350 0.003 0.000 0.193 472 E C 2.037 178.516 176.600 -0.202 0.000 0.998 472 E CA 0.282 56.567 56.400 -0.191 0.000 0.851 472 E CB 0.019 29.639 29.700 -0.133 0.000 0.795 472 E HN 0.434 nan 8.360 nan 0.000 0.492 473 L N 0.673 121.829 121.223 -0.111 0.000 2.095 473 L HA -0.067 4.275 4.340 0.003 0.000 0.204 473 L C 2.190 179.014 176.870 -0.076 0.000 1.080 473 L CA 0.997 55.824 54.840 -0.021 0.000 0.759 473 L CB -0.527 41.627 42.059 0.158 0.000 0.914 473 L HN 0.089 nan 8.230 nan 0.000 0.439 474 L N -0.086 121.082 121.223 -0.093 0.000 2.046 474 L HA -0.206 4.136 4.340 0.003 0.000 0.208 474 L C 2.542 179.311 176.870 -0.169 0.000 1.077 474 L CA 1.978 56.759 54.840 -0.098 0.000 0.747 474 L CB -0.869 41.138 42.059 -0.088 0.000 0.896 474 L HN 0.377 nan 8.230 nan 0.000 0.432 475 K N -0.955 119.285 120.400 -0.267 0.000 2.057 475 K HA -0.131 4.191 4.320 0.003 0.000 0.207 475 K C 1.842 178.289 176.600 -0.255 0.000 1.049 475 K CA 1.911 58.033 56.287 -0.274 0.000 0.931 475 K CB -0.137 32.146 32.500 -0.362 0.000 0.714 475 K HN 0.302 nan 8.250 nan 0.000 0.440 476 V N 1.020 120.745 119.914 -0.313 0.000 2.358 476 V HA -0.154 3.968 4.120 0.003 0.000 0.246 476 V C 2.508 178.209 176.094 -0.654 0.000 1.047 476 V CA 2.039 64.038 62.300 -0.502 0.000 1.035 476 V CB -0.891 30.625 31.823 -0.512 0.000 0.658 476 V HN 0.620 nan 8.190 nan 0.000 0.452 477 G N 0.032 108.616 108.800 -0.360 0.000 2.440 477 G HA2 -0.240 3.722 3.960 0.003 0.000 0.218 477 G HA3 -0.240 3.722 3.960 0.003 0.000 0.218 477 G C 1.571 176.431 174.900 -0.066 0.000 1.154 477 G CA 1.063 46.064 45.100 -0.166 0.000 0.767 477 G HN 0.487 nan 8.290 nan 0.000 0.552 478 I N 0.244 120.764 120.570 -0.083 0.000 2.286 478 I HA -0.147 4.025 4.170 0.003 0.000 0.248 478 I C 2.737 178.856 176.117 0.004 0.000 1.115 478 I CA 1.238 62.523 61.300 -0.025 0.000 1.392 478 I CB -0.170 37.801 38.000 -0.049 0.000 1.065 478 I HN 0.162 nan 8.210 nan 0.000 0.418 479 K N 0.811 121.178 120.400 -0.055 0.000 2.062 479 K HA -0.139 4.183 4.320 0.003 0.000 0.205 479 K C 2.215 178.953 176.600 0.229 0.000 1.051 479 K CA 1.317 57.624 56.287 0.034 0.000 0.941 479 K CB 0.014 32.499 32.500 -0.024 0.000 0.719 479 K HN 0.084 nan 8.250 nan 0.000 0.440 480 F N 0.994 120.962 119.950 0.030 0.000 2.134 480 F HA -0.143 4.386 4.527 0.003 0.000 0.299 480 F C 2.444 178.282 175.800 0.064 0.000 1.097 480 F CA 0.385 58.412 58.000 0.045 0.000 1.264 480 F CB -1.146 37.884 39.000 0.050 0.000 1.001 480 F HN -0.188 nan 8.300 nan 0.000 0.479 481 V N -0.297 119.779 119.914 0.270 0.000 2.407 481 V HA -0.284 3.838 4.120 0.003 0.000 0.248 481 V C 2.266 178.458 176.094 0.164 0.000 1.055 481 V CA 2.373 64.794 62.300 0.201 0.000 1.049 481 V CB -0.756 31.170 31.823 0.172 0.000 0.662 481 V HN 0.359 nan 8.190 nan 0.000 0.455 482 T N -0.633 114.003 114.554 0.136 0.000 2.821 482 T HA -0.162 4.190 4.350 0.003 0.000 0.267 482 T C 1.563 176.311 174.700 0.079 0.000 1.046 482 T CA 1.564 63.723 62.100 0.097 0.000 1.139 482 T CB -0.302 68.611 68.868 0.074 0.000 0.871 482 T HN 0.482 nan 8.240 nan 0.000 0.454 483 D N 1.017 121.480 120.400 0.106 0.000 2.149 483 D HA 0.050 4.692 4.640 0.003 0.000 0.201 483 D C 2.086 178.409 176.300 0.039 0.000 0.972 483 D CA 0.614 54.656 54.000 0.070 0.000 0.835 483 D CB -0.288 40.563 40.800 0.085 0.000 0.966 483 D HN 0.320 nan 8.370 nan 0.000 0.476 484 L N 0.349 121.613 121.223 0.069 0.000 2.109 484 L HA -0.125 4.217 4.340 0.003 0.000 0.207 484 L C 2.084 178.871 176.870 -0.137 0.000 1.086 484 L CA 0.926 55.796 54.840 0.049 0.000 0.760 484 L CB -0.311 41.837 42.059 0.147 0.000 0.910 484 L HN -0.046 nan 8.230 nan 0.000 0.437 485 D N 0.594 120.946 120.400 -0.080 0.000 2.116 485 D HA -0.234 4.408 4.640 0.003 0.000 0.193 485 D C 2.019 178.145 176.300 -0.290 0.000 0.998 485 D CA 1.416 55.284 54.000 -0.220 0.000 0.836 485 D CB 0.135 40.951 40.800 0.026 0.000 0.951 485 D HN 0.067 nan 8.370 nan 0.000 0.449 486 I N 0.766 121.255 120.570 -0.135 0.000 2.286 486 I HA -0.166 4.006 4.170 0.003 0.000 0.248 486 I C 2.238 178.276 176.117 -0.132 0.000 1.115 486 I CA 1.197 62.434 61.300 -0.105 0.000 1.392 486 I CB -0.497 37.478 38.000 -0.042 0.000 1.065 486 I HN 0.036 nan 8.210 nan 0.000 0.418 487 K N 0.204 120.529 120.400 -0.125 0.000 2.209 487 K HA -0.076 4.246 4.320 0.003 0.000 0.204 487 K C 1.602 178.137 176.600 -0.108 0.000 1.048 487 K CA 1.265 57.521 56.287 -0.051 0.000 0.940 487 K CB -0.276 32.270 32.500 0.077 0.000 0.729 487 K HN 0.418 nan 8.250 nan 0.000 0.451 488 G N 0.331 108.869 108.800 -0.437 0.000 3.609 488 G HA2 0.000 3.963 3.960 0.003 0.000 0.280 488 G HA3 0.000 3.963 3.960 0.003 0.000 0.280 488 G C 0.778 175.415 174.900 -0.438 0.000 1.155 488 G CA -0.360 44.383 45.100 -0.596 0.000 0.876 488 G HN 0.000 nan 8.290 nan 0.000 0.535 489 K N 1.290 121.538 120.400 -0.254 0.000 1.978 489 K HA -0.079 4.243 4.320 0.003 0.000 0.214 489 K C 1.161 177.707 176.600 -0.091 0.000 1.049 489 K CA 0.863 57.052 56.287 -0.163 0.000 0.939 489 K CB -0.105 32.337 32.500 -0.096 0.000 0.721 489 K HN 0.331 nan 8.250 nan 0.000 0.441 490 N N 1.255 119.922 118.700 -0.054 0.000 2.546 490 N HA 0.030 4.772 4.740 0.003 0.000 0.286 490 N C -1.040 174.467 175.510 -0.004 0.000 1.259 490 N CA 0.055 53.093 53.050 -0.020 0.000 0.939 490 N CB 0.153 38.633 38.487 -0.010 0.000 1.243 490 N HN -0.008 nan 8.380 nan 0.000 0.511 491 K N -0.837 119.557 120.400 -0.009 0.000 2.378 491 K HA 0.275 4.598 4.320 0.003 0.000 0.244 491 K C -0.534 176.099 176.600 0.054 0.000 1.039 491 K CA -0.794 55.514 56.287 0.035 0.000 0.863 491 K CB 1.141 33.686 32.500 0.074 0.000 1.326 491 K HN -0.062 nan 8.250 nan 0.000 0.460 492 S N 0.583 116.331 115.700 0.081 0.000 2.509 492 S HA 0.052 4.524 4.470 0.003 0.000 0.287 492 S C -0.480 174.185 174.600 0.108 0.000 1.248 492 S CA 0.386 58.632 58.200 0.076 0.000 1.089 492 S CB -0.228 63.012 63.200 0.066 0.000 0.900 492 S HN 0.579 nan 8.310 nan 0.000 0.496 493 Y N 4.382 124.588 120.300 -0.156 0.000 2.892 493 Y HA 0.359 4.911 4.550 0.003 0.000 0.121 493 Y C -0.722 174.997 175.900 -0.303 0.000 0.920 493 Y CA -0.467 57.431 58.100 -0.337 0.000 1.885 493 Y CB -0.072 38.080 38.460 -0.513 0.000 1.241 493 Y HN 0.673 nan 8.280 nan 0.000 0.234 494 Y N 2.958 123.284 120.300 0.042 0.000 2.326 494 Y HA 0.354 4.906 4.550 0.004 0.000 0.333 494 Y C -2.046 173.828 175.900 -0.044 0.000 1.240 494 Y CA -2.114 55.961 58.100 -0.043 0.000 1.365 494 Y CB -0.211 38.267 38.460 0.029 0.000 1.289 494 Y HN 0.070 nan 8.280 nan 0.000 0.548 495 P HA 0.137 nan 4.420 nan 0.000 0.278 495 P C -0.704 176.601 177.300 0.009 0.000 1.238 495 P CA -0.388 62.789 63.100 0.129 0.000 0.794 495 P CB 0.643 32.369 31.700 0.043 0.000 0.955 496 L N 1.609 122.852 121.223 0.033 0.000 2.452 496 L HA 0.158 4.500 4.340 0.003 0.000 0.267 496 L C 1.619 178.416 176.870 -0.122 0.000 1.188 496 L CA 0.271 55.033 54.840 -0.129 0.000 0.821 496 L CB 0.322 42.320 42.059 -0.102 0.000 1.102 496 L HN 0.529 nan 8.230 nan 0.000 0.470 497 T N -2.002 112.448 114.554 -0.174 0.000 3.001 497 T HA 0.169 4.521 4.350 0.003 0.000 0.251 497 T C 0.314 174.970 174.700 -0.072 0.000 1.040 497 T CA -0.166 61.852 62.100 -0.138 0.000 0.985 497 T CB 0.365 69.085 68.868 -0.245 0.000 1.011 497 T HN 0.535 nan 8.240 nan 0.000 0.509 498 K N 0.054 120.405 120.400 -0.081 0.000 2.569 498 K HA 0.590 4.913 4.320 0.003 0.000 0.259 498 K C -2.567 174.001 176.600 -0.053 0.000 0.932 498 K CA -0.906 55.347 56.287 -0.058 0.000 0.833 498 K CB 2.215 34.709 32.500 -0.009 0.000 1.340 498 K HN 0.125 nan 8.250 nan 0.000 0.429 499 L N 2.231 123.431 121.223 -0.038 0.000 2.455 499 L HA 0.698 5.040 4.340 0.003 0.000 0.264 499 L C -1.585 175.311 176.870 0.045 0.000 0.968 499 L CA 0.078 54.949 54.840 0.052 0.000 0.827 499 L CB 2.114 44.243 42.059 0.116 0.000 1.317 499 L HN 0.679 nan 8.230 nan 0.000 0.407 500 S N 5.380 121.087 115.700 0.011 0.000 2.570 500 S HA 0.780 5.252 4.470 0.003 0.000 0.270 500 S C -1.392 173.148 174.600 -0.099 0.000 1.149 500 S CA -0.763 57.303 58.200 -0.222 0.000 0.837 500 S CB 1.459 64.545 63.200 -0.189 0.000 1.124 500 S HN 0.883 nan 8.310 nan 0.000 0.465 501 M N 2.787 122.254 119.600 -0.222 0.000 2.326 501 M HA 0.568 5.050 4.480 0.003 0.000 0.306 501 M C -1.638 174.644 176.300 -0.029 0.000 1.054 501 M CA -0.066 55.227 55.300 -0.013 0.000 0.922 501 M CB 2.052 34.723 32.600 0.119 0.000 1.632 501 M HN 0.836 nan 8.290 nan 0.000 0.436 502 T N 5.814 120.387 114.554 0.032 0.000 2.886 502 T HA 0.626 4.978 4.350 0.003 0.000 0.292 502 T C -0.647 174.081 174.700 0.047 0.000 1.012 502 T CA -0.641 61.480 62.100 0.034 0.000 0.982 502 T CB 1.366 70.249 68.868 0.026 0.000 1.018 502 T HN 0.676 nan 8.240 nan 0.000 0.451 503 I N 0.555 121.151 120.570 0.043 0.000 2.530 503 I HA 0.909 5.081 4.170 0.003 0.000 0.297 503 I C -0.079 175.905 176.117 -0.221 0.000 1.011 503 I CA -0.779 60.489 61.300 -0.052 0.000 1.107 503 I CB 2.218 40.219 38.000 0.002 0.000 1.285 503 I HN 0.731 nan 8.210 nan 0.000 0.436 504 T N 0.022 114.322 114.554 -0.423 0.000 2.671 504 T HA 0.422 4.774 4.350 0.003 0.000 0.300 504 T C -0.223 174.154 174.700 -0.538 0.000 1.238 504 T CA -0.985 60.846 62.100 -0.448 0.000 1.020 504 T CB 1.097 69.889 68.868 -0.126 0.000 1.503 504 T HN 0.845 nan 8.240 nan 0.000 0.497 505 N N -0.207 118.332 118.700 -0.267 0.000 2.725 505 N HA -0.138 4.604 4.740 0.003 0.000 0.251 505 N C -1.197 174.246 175.510 -0.112 0.000 1.031 505 N CA 0.080 53.060 53.050 -0.118 0.000 0.720 505 N CB -1.551 36.900 38.487 -0.060 0.000 0.930 505 N HN 0.487 nan 8.380 nan 0.000 0.543 506 F N 0.761 120.747 119.950 0.060 0.000 2.495 506 F HA 0.139 4.667 4.527 0.002 0.000 0.365 506 F C 1.154 176.981 175.800 0.045 0.000 1.090 506 F CA -0.327 57.706 58.000 0.055 0.000 1.235 506 F CB 0.428 39.456 39.000 0.047 0.000 1.119 506 F HN 0.022 nan 8.300 nan 0.000 0.562 507 D N 4.188 124.722 120.400 0.222 0.000 2.313 507 D HA 0.187 4.829 4.640 0.003 0.000 0.239 507 D C 0.622 176.998 176.300 0.127 0.000 1.142 507 D CA -0.176 53.910 54.000 0.142 0.000 0.847 507 D CB 1.159 42.025 40.800 0.110 0.000 1.082 507 D HN 0.472 nan 8.370 nan 0.000 0.480 508 I N 0.642 121.259 120.570 0.079 0.000 3.078 508 I HA 0.127 4.299 4.170 0.003 0.000 0.296 508 I C 1.548 177.679 176.117 0.024 0.000 1.195 508 I CA -0.297 61.023 61.300 0.033 0.000 1.542 508 I CB -0.577 37.386 38.000 -0.062 0.000 1.414 508 I HN 0.320 nan 8.210 nan 0.000 0.598 509 I N -0.731 119.865 120.570 0.043 0.000 2.202 509 I HA 0.142 4.314 4.170 0.003 0.000 0.242 509 I C 0.802 176.937 176.117 0.031 0.000 1.091 509 I CA 1.239 62.559 61.300 0.035 0.000 1.368 509 I CB -0.938 37.087 38.000 0.043 0.000 1.058 509 I HN 0.503 nan 8.210 nan 0.000 0.410 510 D N 0.000 120.423 120.400 0.038 0.000 6.856 510 D HA 0.000 4.642 4.640 0.003 0.000 0.175 510 D CA 0.000 nan 54.000 nan 0.000 0.868 510 D CB 0.000 nan 40.800 nan 0.000 0.688 510 D HN 0.000 nan 8.370 nan 0.000 0.683