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 2gn0_1_C DATA FIRST_RESID -2 DATA SEQUENCE GMASHITYDL PVAIEDILEA KKRLAGKIYK TGMPRSNYFS ERCKGEIFLK DATA SEQUENCE FENMQRTGSF XIRGAFNKLS SLTEAEKRKG VVACSAGNHA QGVSLSCAML DATA SEQUENCE GIDGKVVMPK GAPKSKVAAT CDYSAEVVLH GDNFNDTIAK VSEIVETEGR DATA SEQUENCE IFIPPYDDPK VIAGQGTIGL EIMEDLYDVD NVIVPIGGGG LIAGIAIAIK DATA SEQUENCE SINPTIKVIG VQAENVHGMA ASYYTGEITT HRTTGTLADG CDVSRPGNLT DATA SEQUENCE YEIVRELVDD IVLVSEDEIR NSMIALIQRN KVITEGAGAL ACAALLSGKL DATA SEQUENCE DSHIQNRKTV SIISGGNIDL SRVSQITG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.924 174.900 0.041 0.000 0.946 -2 G CA 0.000 45.115 45.100 0.024 0.000 0.502 -1 M N 2.185 121.803 119.600 0.031 0.000 2.200 -1 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 -1 M C 2.529 178.858 176.300 0.049 0.000 1.066 -1 M CA 2.793 58.132 55.300 0.064 0.000 1.127 -1 M CB -0.529 32.094 32.600 0.038 0.000 1.379 -1 M HN 0.910 nan 8.290 nan 0.000 0.420 0 A N -1.070 121.747 122.820 -0.006 0.000 1.883 0 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 0 A C 2.276 179.786 177.584 -0.123 0.000 1.186 0 A CA 2.340 54.346 52.037 -0.053 0.000 0.624 0 A CB -1.194 17.774 19.000 -0.054 0.000 0.822 0 A HN 0.564 nan 8.150 nan 0.000 0.444 1 S N -1.340 114.277 115.700 -0.139 0.000 2.356 1 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 1 S C 1.926 176.298 174.600 -0.380 0.000 1.032 1 S CA 1.552 59.540 58.200 -0.353 0.000 1.005 1 S CB -0.538 62.550 63.200 -0.187 0.000 0.867 1 S HN 0.877 nan 8.310 nan 0.000 0.449 2 H N 1.489 120.487 119.070 -0.120 0.000 2.352 2 H HA 0.010 4.566 4.556 -0.000 0.000 0.299 2 H C 1.801 177.113 175.328 -0.028 0.000 1.097 2 H CA 1.795 57.849 56.048 0.011 0.000 1.311 2 H CB -0.448 29.331 29.762 0.028 0.000 1.377 2 H HN 0.357 nan 8.280 nan 0.000 0.504 3 I N -0.288 120.156 120.570 -0.210 0.000 2.179 3 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 3 I C 2.290 178.282 176.117 -0.209 0.000 1.088 3 I CA 1.672 62.833 61.300 -0.233 0.000 1.357 3 I CB -0.393 37.541 38.000 -0.109 0.000 1.051 3 I HN 0.342 nan 8.210 nan 0.000 0.409 4 T N -0.082 114.328 114.554 -0.241 0.000 2.746 4 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 4 T C 1.723 176.332 174.700 -0.152 0.000 1.039 4 T CA 1.626 63.584 62.100 -0.236 0.000 1.142 4 T CB -0.419 68.242 68.868 -0.345 0.000 0.866 4 T HN 0.359 nan 8.240 nan 0.000 0.444 5 Y N 1.046 121.304 120.300 -0.069 0.000 2.263 5 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 5 Y C 2.278 178.128 175.900 -0.084 0.000 1.130 5 Y CA 0.321 58.388 58.100 -0.057 0.000 1.179 5 Y CB 0.189 38.632 38.460 -0.028 0.000 0.998 5 Y HN 0.212 nan 8.280 nan 0.000 0.532 6 D N -0.652 119.737 120.400 -0.017 0.000 2.441 6 D HA 0.219 4.859 4.640 -0.000 0.000 0.210 6 D C -0.066 176.173 176.300 -0.102 0.000 1.102 6 D CA 0.407 54.359 54.000 -0.081 0.000 0.840 6 D CB 0.928 41.610 40.800 -0.197 0.000 0.990 6 D HN 0.191 nan 8.370 nan 0.000 0.505 7 L N 1.424 122.582 121.223 -0.107 0.000 2.341 7 L HA 0.308 4.648 4.340 -0.000 0.000 0.267 7 L C -1.661 175.183 176.870 -0.043 0.000 1.009 7 L CA -1.768 53.024 54.840 -0.079 0.000 0.819 7 L CB 2.593 44.592 42.059 -0.099 0.000 1.323 7 L HN -0.313 nan 8.230 nan 0.000 0.425 8 P HA 0.028 nan 4.420 nan 0.000 0.241 8 P C -0.125 177.171 177.300 -0.007 0.000 1.191 8 P CA 0.535 63.631 63.100 -0.007 0.000 0.771 8 P CB 0.551 32.255 31.700 0.007 0.000 0.929 9 V N -0.491 119.413 119.914 -0.017 0.000 2.789 9 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 9 V C -0.107 175.966 176.094 -0.033 0.000 1.073 9 V CA -0.817 61.473 62.300 -0.016 0.000 0.921 9 V CB 1.814 33.634 31.823 -0.005 0.000 1.009 9 V HN 0.177 nan 8.190 nan 0.000 0.426 10 A N 2.051 124.850 122.820 -0.035 0.000 2.567 10 A HA 0.791 5.111 4.320 -0.000 0.000 0.289 10 A C 0.342 177.901 177.584 -0.041 0.000 1.177 10 A CA -0.396 51.610 52.037 -0.051 0.000 0.694 10 A CB 0.874 19.831 19.000 -0.072 0.000 1.292 10 A HN 0.734 nan 8.150 nan 0.000 0.425 11 I N -0.242 120.298 120.570 -0.050 0.000 2.264 11 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 11 I C 1.955 178.055 176.117 -0.029 0.000 1.111 11 I CA 2.417 63.694 61.300 -0.038 0.000 1.382 11 I CB -0.341 37.633 38.000 -0.043 0.000 1.060 11 I HN 0.843 nan 8.210 nan 0.000 0.418 12 E N 0.757 120.938 120.200 -0.033 0.000 2.160 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 12 E C 1.794 178.387 176.600 -0.012 0.000 0.991 12 E CA 1.692 58.079 56.400 -0.022 0.000 0.810 12 E CB -0.356 29.330 29.700 -0.023 0.000 0.742 12 E HN 0.547 nan 8.360 nan 0.000 0.466 13 D N -0.093 120.299 120.400 -0.012 0.000 2.144 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 13 D C 1.797 178.099 176.300 0.002 0.000 0.978 13 D CA 0.903 54.901 54.000 -0.003 0.000 0.833 13 D CB -0.031 40.767 40.800 -0.004 0.000 0.961 13 D HN 0.277 nan 8.370 nan 0.000 0.470 14 I N 1.044 121.613 120.570 -0.003 0.000 2.315 14 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 14 I C 2.614 178.734 176.117 0.004 0.000 1.117 14 I CA 0.648 61.949 61.300 0.002 0.000 1.404 14 I CB -1.234 36.762 38.000 -0.007 0.000 1.071 14 I HN 0.031 nan 8.210 nan 0.000 0.419 15 L N 0.411 121.633 121.223 -0.001 0.000 2.093 15 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 15 L C 2.534 179.408 176.870 0.008 0.000 1.085 15 L CA 1.272 56.113 54.840 0.001 0.000 0.755 15 L CB -0.568 41.489 42.059 -0.005 0.000 0.904 15 L HN 0.271 nan 8.230 nan 0.000 0.435 16 E N 0.272 120.477 120.200 0.009 0.000 2.077 16 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 16 E C 2.323 178.939 176.600 0.027 0.000 0.989 16 E CA 1.146 57.555 56.400 0.015 0.000 0.800 16 E CB -0.152 29.555 29.700 0.011 0.000 0.746 16 E HN 0.501 nan 8.360 nan 0.000 0.452 17 A N 1.826 124.663 122.820 0.030 0.000 1.877 17 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 17 A C 2.074 179.687 177.584 0.048 0.000 1.186 17 A CA 1.733 53.798 52.037 0.047 0.000 0.620 17 A CB -0.433 18.593 19.000 0.044 0.000 0.822 17 A HN 0.092 nan 8.150 nan 0.000 0.443 18 K N -0.013 120.405 120.400 0.031 0.000 2.074 18 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 18 K C 1.977 178.593 176.600 0.027 0.000 1.048 18 K CA 1.902 58.203 56.287 0.023 0.000 0.926 18 K CB -0.172 32.336 32.500 0.013 0.000 0.713 18 K HN 0.490 nan 8.250 nan 0.000 0.444 19 K N -0.002 120.415 120.400 0.030 0.000 2.057 19 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 19 K C 2.278 178.910 176.600 0.053 0.000 1.050 19 K CA 1.276 57.582 56.287 0.032 0.000 0.935 19 K CB -0.063 32.452 32.500 0.026 0.000 0.715 19 K HN 0.142 nan 8.250 nan 0.000 0.439 20 R N 0.663 121.209 120.500 0.076 0.000 2.096 20 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 20 R C 2.158 178.576 176.300 0.198 0.000 1.127 20 R CA 1.039 57.222 56.100 0.138 0.000 0.968 20 R CB -0.229 30.155 30.300 0.140 0.000 0.861 20 R HN 0.181 nan 8.270 nan 0.000 0.440 21 L N 0.501 121.789 121.223 0.108 0.000 2.446 21 L HA 0.160 4.500 4.340 -0.000 0.000 0.219 21 L C 0.861 177.686 176.870 -0.075 0.000 1.116 21 L CA -0.411 54.420 54.840 -0.015 0.000 0.844 21 L CB -0.098 41.953 42.059 -0.013 0.000 0.970 21 L HN 0.044 nan 8.230 nan 0.000 0.457 22 A N 0.544 123.355 122.820 -0.014 0.000 2.561 22 A HA 0.322 4.642 4.320 -0.000 0.000 0.251 22 A C 1.484 179.048 177.584 -0.033 0.000 1.062 22 A CA 0.771 52.798 52.037 -0.017 0.000 0.761 22 A CB -0.547 18.456 19.000 0.005 0.000 0.986 22 A HN 0.604 nan 8.150 nan 0.000 0.510 23 G N 2.230 111.007 108.800 -0.038 0.000 2.184 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 23 G C 0.901 175.746 174.900 -0.091 0.000 0.975 23 G CA 0.803 45.882 45.100 -0.036 0.000 0.642 23 G HN 0.711 nan 8.290 nan 0.000 0.536 24 K N -0.471 119.813 120.400 -0.193 0.000 2.287 24 K HA 0.376 4.696 4.320 -0.000 0.000 0.199 24 K C 1.431 177.775 176.600 -0.427 0.000 1.061 24 K CA 1.244 57.307 56.287 -0.374 0.000 0.976 24 K CB 0.321 32.375 32.500 -0.744 0.000 0.898 24 K HN 0.801 nan 8.250 nan 0.000 0.492 25 I N -2.827 117.537 120.570 -0.344 0.000 3.067 25 I HA 0.415 4.585 4.170 -0.000 0.000 0.312 25 I C -0.820 175.229 176.117 -0.113 0.000 1.073 25 I CA -1.389 59.709 61.300 -0.337 0.000 1.016 25 I CB 1.104 38.936 38.000 -0.280 0.000 1.227 25 I HN -0.273 nan 8.210 nan 0.000 0.456 26 Y N 1.723 121.989 120.300 -0.057 0.000 2.335 26 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 26 Y C 0.563 176.461 175.900 -0.003 0.000 1.094 26 Y CA -0.960 57.128 58.100 -0.021 0.000 1.253 26 Y CB 0.540 39.001 38.460 0.001 0.000 1.203 26 Y HN 0.427 nan 8.280 nan 0.000 0.508 27 K N 4.423 124.925 120.400 0.171 0.000 2.228 27 K HA 0.079 4.399 4.320 -0.000 0.000 0.284 27 K C -0.252 176.406 176.600 0.097 0.000 1.088 27 K CA -0.015 56.331 56.287 0.099 0.000 0.941 27 K CB -0.204 32.330 32.500 0.056 0.000 1.158 27 K HN 0.896 nan 8.250 nan 0.000 0.438 28 T N 0.608 115.233 114.554 0.119 0.000 2.868 28 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 28 T C 0.867 175.630 174.700 0.104 0.000 1.028 28 T CA -0.699 61.480 62.100 0.133 0.000 1.059 28 T CB 1.175 70.152 68.868 0.182 0.000 0.991 28 T HN 0.474 nan 8.240 nan 0.000 0.531 29 G N 0.599 109.494 108.800 0.157 0.000 2.554 29 G HA2 0.415 4.375 3.960 -0.000 0.000 0.238 29 G HA3 0.415 4.375 3.960 -0.000 0.000 0.238 29 G C -0.236 174.644 174.900 -0.034 0.000 1.259 29 G CA -0.689 44.490 45.100 0.131 0.000 0.843 29 G HN 0.903 nan 8.290 nan 0.000 0.582 30 M N 3.099 122.649 119.600 -0.082 0.000 3.568 30 M HA 0.239 4.719 4.480 -0.000 0.000 0.386 30 M C -2.506 173.776 176.300 -0.031 0.000 1.765 30 M CA -1.397 53.808 55.300 -0.158 0.000 0.568 30 M CB 1.699 34.240 32.600 -0.099 0.000 1.428 30 M HN 0.377 nan 8.290 nan 0.000 0.493 31 P HA 0.188 nan 4.420 nan 0.000 0.276 31 P C -1.036 176.278 177.300 0.023 0.000 1.252 31 P CA -0.382 62.747 63.100 0.047 0.000 0.802 31 P CB 0.716 32.448 31.700 0.054 0.000 1.035 32 R N 0.927 121.390 120.500 -0.062 0.000 2.489 32 R HA 0.178 4.518 4.340 -0.000 0.000 0.287 32 R C 0.081 176.261 176.300 -0.200 0.000 1.053 32 R CA -0.062 55.761 56.100 -0.462 0.000 1.036 32 R CB 0.062 30.022 30.300 -0.567 0.000 0.966 32 R HN 0.446 nan 8.270 nan 0.000 0.432 33 S N 3.607 119.202 115.700 -0.175 0.000 2.411 33 S HA 0.118 4.588 4.470 -0.000 0.000 0.294 33 S C 0.729 175.349 174.600 0.034 0.000 1.115 33 S CA -0.867 57.354 58.200 0.035 0.000 1.071 33 S CB 0.638 63.947 63.200 0.182 0.000 0.967 33 S HN 0.738 nan 8.310 nan 0.000 0.488 34 N N 3.746 122.480 118.700 0.056 0.000 2.084 34 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 34 N C 1.292 176.840 175.510 0.064 0.000 1.030 34 N CA 1.488 54.559 53.050 0.035 0.000 0.849 34 N CB -0.546 37.969 38.487 0.046 0.000 1.012 34 N HN 0.839 nan 8.380 nan 0.000 0.423 35 Y N 0.946 121.257 120.300 0.018 0.000 2.114 35 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 35 Y C 2.078 177.920 175.900 -0.097 0.000 1.143 35 Y CA 1.510 59.580 58.100 -0.050 0.000 1.135 35 Y CB -0.658 37.755 38.460 -0.079 0.000 0.980 35 Y HN -0.117 nan 8.280 nan 0.000 0.499 36 F N -0.387 119.532 119.950 -0.052 0.000 2.234 36 F HA -0.185 4.342 4.527 0.000 0.000 0.299 36 F C 2.624 178.320 175.800 -0.173 0.000 1.087 36 F CA 1.650 59.567 58.000 -0.137 0.000 1.340 36 F CB -0.694 38.300 39.000 -0.011 0.000 1.031 36 F HN -0.046 nan 8.300 nan 0.000 0.500 37 S N -0.567 115.139 115.700 0.011 0.000 2.382 37 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 37 S C 1.998 176.539 174.600 -0.099 0.000 1.027 37 S CA 1.408 59.571 58.200 -0.061 0.000 0.991 37 S CB -0.312 62.827 63.200 -0.102 0.000 0.823 37 S HN 0.477 nan 8.310 nan 0.000 0.469 38 E N 0.847 120.956 120.200 -0.152 0.000 2.046 38 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 38 E C 2.239 178.708 176.600 -0.218 0.000 0.982 38 E CA 0.602 56.899 56.400 -0.171 0.000 0.800 38 E CB 0.070 29.663 29.700 -0.178 0.000 0.756 38 E HN 0.139 nan 8.360 nan 0.000 0.449 39 R N -0.058 120.227 120.500 -0.359 0.000 2.096 39 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 39 R C 2.173 178.373 176.300 -0.166 0.000 1.127 39 R CA 1.175 57.075 56.100 -0.334 0.000 0.968 39 R CB -0.709 29.270 30.300 -0.535 0.000 0.861 39 R HN 0.353 nan 8.270 nan 0.000 0.440 40 C N -0.052 119.183 119.300 -0.108 0.000 2.799 40 C HA 0.220 4.680 4.460 -0.000 0.000 0.267 40 C C 0.682 175.651 174.990 -0.036 0.000 1.257 40 C CA -0.519 58.476 59.018 -0.038 0.000 1.702 40 C CB -0.410 27.343 27.740 0.021 0.000 1.934 40 C HN 0.494 nan 8.230 nan 0.000 0.594 41 K N 0.267 120.634 120.400 -0.054 0.000 3.069 41 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 41 K C 0.278 176.863 176.600 -0.026 0.000 1.082 41 K CA 0.500 56.762 56.287 -0.042 0.000 0.782 41 K CB -1.798 30.679 32.500 -0.038 0.000 1.230 41 K HN 0.729 nan 8.250 nan 0.000 0.488 42 G N 0.039 108.825 108.800 -0.024 0.000 2.649 42 G HA2 0.407 4.367 3.960 -0.000 0.000 0.290 42 G HA3 0.407 4.367 3.960 -0.000 0.000 0.290 42 G C -1.464 173.420 174.900 -0.027 0.000 1.426 42 G CA -0.901 44.193 45.100 -0.010 0.000 0.794 42 G HN 0.009 nan 8.290 nan 0.000 0.483 43 E N 0.916 121.107 120.200 -0.016 0.000 2.129 43 E HA 0.223 4.573 4.350 -0.000 0.000 0.283 43 E C -0.128 176.406 176.600 -0.109 0.000 1.080 43 E CA -0.122 56.215 56.400 -0.105 0.000 0.867 43 E CB 1.499 31.195 29.700 -0.006 0.000 1.056 43 E HN 0.187 nan 8.360 nan 0.000 0.404 44 I N 3.998 124.429 120.570 -0.232 0.000 2.354 44 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 44 I C -0.136 175.779 176.117 -0.337 0.000 0.989 44 I CA -0.746 60.479 61.300 -0.125 0.000 1.188 44 I CB 0.246 38.239 38.000 -0.013 0.000 1.342 44 I HN 0.257 nan 8.210 nan 0.000 0.457 45 F N 5.719 125.610 119.950 -0.098 0.000 2.508 45 F HA 0.543 5.070 4.527 0.000 0.000 0.325 45 F C 0.049 175.714 175.800 -0.225 0.000 1.090 45 F CA -0.738 57.175 58.000 -0.145 0.000 0.945 45 F CB 1.592 40.513 39.000 -0.133 0.000 1.156 45 F HN 0.112 nan 8.300 nan 0.000 0.463 46 L N 3.237 124.348 121.223 -0.187 0.000 2.280 46 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 46 L C -0.327 176.211 176.870 -0.553 0.000 1.023 46 L CA -1.042 53.574 54.840 -0.374 0.000 0.819 46 L CB 1.373 43.163 42.059 -0.449 0.000 1.212 46 L HN 0.412 nan 8.230 nan 0.000 0.420 47 K N 3.296 123.522 120.400 -0.289 0.000 2.284 47 K HA 0.251 4.571 4.320 -0.000 0.000 0.287 47 K C -0.630 175.940 176.600 -0.050 0.000 1.081 47 K CA -0.065 56.107 56.287 -0.191 0.000 0.910 47 K CB 0.146 32.592 32.500 -0.089 0.000 1.088 47 K HN 0.182 nan 8.250 nan 0.000 0.478 48 F N 4.197 124.169 119.950 0.037 0.000 2.640 48 F HA 0.166 4.693 4.527 -0.000 0.000 0.354 48 F C 0.994 176.837 175.800 0.072 0.000 1.213 48 F CA -0.316 57.712 58.000 0.046 0.000 1.314 48 F CB 0.183 39.207 39.000 0.041 0.000 1.679 48 F HN 0.630 nan 8.300 nan 0.000 0.622 49 E N 0.636 120.987 120.200 0.252 0.000 2.418 49 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 49 E C 1.785 178.509 176.600 0.206 0.000 1.026 49 E CA 0.362 56.899 56.400 0.228 0.000 0.862 49 E CB -0.122 29.731 29.700 0.255 0.000 0.799 49 E HN 0.554 nan 8.360 nan 0.000 0.518 50 N N 0.339 119.155 118.700 0.194 0.000 2.443 50 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 50 N C 1.426 176.990 175.510 0.090 0.000 1.037 50 N CA 0.885 54.009 53.050 0.123 0.000 0.896 50 N CB -0.337 38.204 38.487 0.090 0.000 0.959 50 N HN 0.251 nan 8.380 nan 0.000 0.442 51 M N -0.702 118.969 119.600 0.118 0.000 2.371 51 M HA 0.151 4.631 4.480 -0.000 0.000 0.246 51 M C 0.456 176.888 176.300 0.221 0.000 1.103 51 M CA -0.398 54.967 55.300 0.108 0.000 1.010 51 M CB 0.254 32.886 32.600 0.052 0.000 1.457 51 M HN -0.030 nan 8.290 nan 0.000 0.486 52 Q N 2.115 122.048 119.800 0.221 0.000 2.474 52 Q HA 0.123 4.463 4.340 -0.000 0.000 0.256 52 Q C -0.273 175.809 176.000 0.137 0.000 1.048 52 Q CA 0.562 56.502 55.803 0.228 0.000 0.922 52 Q CB 0.644 29.465 28.738 0.138 0.000 1.288 52 Q HN 0.261 nan 8.270 nan 0.000 0.484 53 R N 1.488 121.923 120.500 -0.109 0.000 2.583 53 R HA -0.008 4.332 4.340 -0.000 0.000 0.274 53 R C 0.678 176.918 176.300 -0.101 0.000 0.998 53 R CA 1.078 57.053 56.100 -0.209 0.000 1.081 53 R CB -0.399 29.619 30.300 -0.471 0.000 0.940 53 R HN 1.105 nan 8.270 nan 0.000 0.413 54 T N -1.582 112.954 114.554 -0.029 0.000 7.013 54 T HA -0.233 4.117 4.350 -0.000 0.000 0.288 54 T C 1.089 175.818 174.700 0.049 0.000 2.146 54 T CA 1.593 63.708 62.100 0.026 0.000 3.498 54 T CB -1.868 66.949 68.868 -0.086 0.000 1.517 54 T HN 1.492 nan 8.240 nan 0.000 1.113 55 G N -0.170 108.658 108.800 0.047 0.000 2.157 55 G HA2 0.139 4.098 3.960 -0.000 0.000 0.248 55 G HA3 0.139 4.098 3.960 -0.000 0.000 0.248 55 G C 0.441 175.367 174.900 0.044 0.000 0.979 55 G CA 1.127 46.261 45.100 0.056 0.000 0.650 55 G HN 2.555 nan 8.290 nan 0.000 0.529 56 S N -0.824 114.880 115.700 0.007 0.000 2.671 56 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 56 S C 0.151 174.730 174.600 -0.035 0.000 1.165 56 S CA -0.339 57.852 58.200 -0.014 0.000 0.822 56 S CB 1.505 64.616 63.200 -0.149 0.000 1.150 56 S HN 1.623 nan 8.310 nan 0.000 0.479 60 R N 0.813 121.349 120.500 0.060 0.000 2.088 60 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 60 R C 2.025 178.411 176.300 0.143 0.000 1.136 60 R CA 2.016 58.180 56.100 0.107 0.000 0.926 60 R CB -1.028 29.358 30.300 0.144 0.000 0.837 60 R HN 0.509 nan 8.270 nan 0.000 0.429 61 G N 0.468 109.360 108.800 0.154 0.000 2.422 61 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 61 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 61 G C 1.555 176.514 174.900 0.098 0.000 1.146 61 G CA 0.773 45.953 45.100 0.132 0.000 0.769 61 G HN 0.428 nan 8.290 nan 0.000 0.547 62 A N 0.397 123.272 122.820 0.091 0.000 1.877 62 A HA 0.070 4.389 4.320 -0.000 0.000 0.216 62 A C 2.186 179.784 177.584 0.024 0.000 1.186 62 A CA 1.516 53.575 52.037 0.037 0.000 0.620 62 A CB -0.592 18.395 19.000 -0.021 0.000 0.822 62 A HN 0.365 nan 8.150 nan 0.000 0.443 63 F N 1.055 120.970 119.950 -0.059 0.000 2.134 63 F HA -0.194 4.333 4.527 0.000 0.000 0.299 63 F C 2.096 177.873 175.800 -0.039 0.000 1.097 63 F CA 1.968 59.931 58.000 -0.062 0.000 1.264 63 F CB -0.253 38.705 39.000 -0.071 0.000 1.001 63 F HN 0.333 nan 8.300 nan 0.000 0.479 64 N N 0.501 119.298 118.700 0.162 0.000 2.084 64 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 64 N C 1.825 177.317 175.510 -0.030 0.000 1.030 64 N CA 1.538 54.633 53.050 0.075 0.000 0.849 64 N CB -0.258 38.285 38.487 0.093 0.000 1.012 64 N HN 0.101 nan 8.380 nan 0.000 0.423 65 K N 0.580 120.960 120.400 -0.033 0.000 2.002 65 K HA -0.002 4.318 4.320 -0.000 0.000 0.209 65 K C 1.945 178.477 176.600 -0.113 0.000 1.048 65 K CA 1.341 57.593 56.287 -0.058 0.000 0.930 65 K CB -0.692 31.779 32.500 -0.048 0.000 0.714 65 K HN 0.254 nan 8.250 nan 0.000 0.438 66 L N 0.224 121.345 121.223 -0.170 0.000 2.046 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 66 L C 2.578 179.284 176.870 -0.274 0.000 1.077 66 L CA 1.593 56.301 54.840 -0.220 0.000 0.747 66 L CB -0.673 41.228 42.059 -0.262 0.000 0.896 66 L HN 0.264 nan 8.230 nan 0.000 0.432 67 S N -0.427 115.036 115.700 -0.395 0.000 2.399 67 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 67 S C 2.180 176.679 174.600 -0.167 0.000 1.022 67 S CA 1.510 59.497 58.200 -0.355 0.000 0.983 67 S CB -0.212 62.739 63.200 -0.415 0.000 0.803 67 S HN 0.602 nan 8.310 nan 0.000 0.480 68 S N 0.684 116.311 115.700 -0.121 0.000 2.522 68 S HA 0.188 4.658 4.470 -0.000 0.000 0.227 68 S C 0.678 175.241 174.600 -0.062 0.000 0.986 68 S CA -0.155 58.004 58.200 -0.068 0.000 0.929 68 S CB -0.684 62.490 63.200 -0.044 0.000 0.769 68 S HN 0.471 nan 8.310 nan 0.000 0.529 69 L N 3.049 124.224 121.223 -0.080 0.000 2.483 69 L HA 0.188 4.528 4.340 -0.000 0.000 0.276 69 L C 1.275 178.113 176.870 -0.052 0.000 1.213 69 L CA -0.240 54.563 54.840 -0.062 0.000 0.843 69 L CB 0.136 42.152 42.059 -0.072 0.000 1.107 69 L HN 0.325 nan 8.230 nan 0.000 0.487 70 T N -1.866 112.666 114.554 -0.037 0.000 2.766 70 T HA 0.074 4.424 4.350 -0.000 0.000 0.295 70 T C 1.003 175.684 174.700 -0.032 0.000 1.024 70 T CA -0.785 61.297 62.100 -0.030 0.000 1.018 70 T CB 1.090 69.946 68.868 -0.021 0.000 1.002 70 T HN 0.524 nan 8.240 nan 0.000 0.532 71 E N 0.769 120.953 120.200 -0.027 0.000 2.110 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 71 E C 2.437 179.023 176.600 -0.023 0.000 0.988 71 E CA 1.505 57.890 56.400 -0.026 0.000 0.804 71 E CB -0.994 28.694 29.700 -0.020 0.000 0.745 71 E HN 0.827 nan 8.360 nan 0.000 0.458 72 A N 1.382 124.191 122.820 -0.018 0.000 1.902 72 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 72 A C 2.078 179.652 177.584 -0.017 0.000 1.181 72 A CA 1.586 53.614 52.037 -0.015 0.000 0.623 72 A CB -0.442 18.551 19.000 -0.012 0.000 0.818 72 A HN 0.217 nan 8.150 nan 0.000 0.443 73 E N -0.184 120.004 120.200 -0.020 0.000 2.077 73 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 73 E C 2.073 178.657 176.600 -0.028 0.000 0.989 73 E CA 1.344 57.732 56.400 -0.021 0.000 0.800 73 E CB -0.155 29.531 29.700 -0.024 0.000 0.746 73 E HN 0.572 nan 8.360 nan 0.000 0.452 74 K N 0.151 120.530 120.400 -0.036 0.000 2.063 74 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 74 K C 2.473 179.054 176.600 -0.032 0.000 1.048 74 K CA 1.708 57.969 56.287 -0.043 0.000 0.928 74 K CB -0.272 32.197 32.500 -0.051 0.000 0.713 74 K HN 0.041 nan 8.250 nan 0.000 0.442 75 R N 2.069 122.554 120.500 -0.025 0.000 2.241 75 R HA -0.100 4.240 4.340 -0.000 0.000 0.224 75 R C 1.715 178.005 176.300 -0.015 0.000 1.101 75 R CA 1.632 57.721 56.100 -0.019 0.000 0.995 75 R CB -0.823 29.468 30.300 -0.015 0.000 0.870 75 R HN 0.295 nan 8.270 nan 0.000 0.463 76 K N -0.926 119.465 120.400 -0.015 0.000 2.288 76 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 76 K C 0.929 177.523 176.600 -0.010 0.000 1.048 76 K CA 0.518 56.799 56.287 -0.010 0.000 0.956 76 K CB -0.032 32.464 32.500 -0.007 0.000 0.746 76 K HN 0.653 nan 8.250 nan 0.000 0.461 77 G N 1.067 109.858 108.800 -0.016 0.000 2.787 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 77 G C -0.371 174.521 174.900 -0.014 0.000 1.437 77 G CA -0.401 44.689 45.100 -0.017 0.000 0.872 77 G HN 0.249 nan 8.290 nan 0.000 0.566 78 V N -2.232 117.671 119.914 -0.018 0.000 3.113 78 V HA 0.956 5.076 4.120 -0.000 0.000 0.316 78 V C 0.194 176.289 176.094 0.002 0.000 1.125 78 V CA -0.352 61.939 62.300 -0.015 0.000 1.026 78 V CB 1.690 33.483 31.823 -0.050 0.000 1.080 78 V HN 2.342 nan 8.190 nan 0.000 0.444 79 V N 0.802 120.734 119.914 0.030 0.000 2.971 79 V HA 1.016 5.136 4.120 -0.000 0.000 0.309 79 V C -0.297 175.857 176.094 0.100 0.000 1.130 79 V CA 0.358 62.699 62.300 0.069 0.000 0.964 79 V CB 1.809 33.694 31.823 0.104 0.000 1.029 79 V HN 2.075 nan 8.190 nan 0.000 0.427 80 A N 3.881 126.763 122.820 0.104 0.000 2.602 80 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 80 A C -0.773 176.931 177.584 0.199 0.000 1.114 80 A CA -0.032 52.092 52.037 0.144 0.000 0.683 80 A CB 1.430 20.407 19.000 -0.040 0.000 1.281 80 A HN 2.135 nan 8.150 nan 0.000 0.416 81 C N -0.323 119.158 119.300 0.301 0.000 2.712 81 C HA 1.003 5.463 4.460 -0.000 0.000 0.308 81 C C -0.281 174.898 174.990 0.315 0.000 1.201 81 C CA -0.487 58.676 59.018 0.241 0.000 1.554 81 C CB 0.743 28.585 27.740 0.171 0.000 2.117 81 C HN 2.119 nan 8.230 nan 0.000 0.480 82 S N 0.494 116.339 115.700 0.241 0.000 2.675 82 S HA 0.585 5.055 4.470 -0.000 0.000 0.297 82 S C -0.165 174.533 174.600 0.164 0.000 1.035 82 S CA 0.311 58.652 58.200 0.236 0.000 0.852 82 S CB 0.702 64.043 63.200 0.236 0.000 1.051 82 S HN 2.271 nan 8.310 nan 0.000 0.451 83 A N 2.346 125.257 122.820 0.151 0.000 2.307 83 A HA 0.702 5.022 4.320 -0.000 0.000 0.218 83 A C 1.162 178.797 177.584 0.085 0.000 1.228 83 A CA 1.115 53.218 52.037 0.109 0.000 0.857 83 A CB -0.708 18.355 19.000 0.105 0.000 0.897 83 A HN 1.673 nan 8.150 nan 0.000 0.495 84 G N -0.658 108.196 108.800 0.090 0.000 3.326 84 G HA2 0.061 4.021 3.960 -0.000 0.000 0.138 84 G HA3 0.061 4.021 3.960 -0.000 0.000 0.138 84 G C 0.563 175.501 174.900 0.063 0.000 1.172 84 G CA 0.413 45.554 45.100 0.069 0.000 1.485 84 G HN 0.111 nan 8.290 nan 0.000 0.725 85 N N 0.401 119.130 118.700 0.049 0.000 2.120 85 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 85 N C 1.755 177.270 175.510 0.008 0.000 1.024 85 N CA 1.673 54.725 53.050 0.004 0.000 0.852 85 N CB -0.540 37.915 38.487 -0.053 0.000 1.003 85 N HN 0.512 nan 8.380 nan 0.000 0.424 86 H N 0.720 119.758 119.070 -0.053 0.000 2.353 86 H HA 0.133 4.689 4.556 -0.000 0.000 0.300 86 H C 1.808 177.121 175.328 -0.026 0.000 1.090 86 H CA 1.721 57.736 56.048 -0.054 0.000 1.327 86 H CB -0.375 29.377 29.762 -0.017 0.000 1.383 86 H HN 0.198 nan 8.280 nan 0.000 0.508 87 A N 0.581 123.379 122.820 -0.037 0.000 1.873 87 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 87 A C 2.313 179.876 177.584 -0.036 0.000 1.193 87 A CA 2.043 54.047 52.037 -0.057 0.000 0.629 87 A CB -0.681 18.341 19.000 0.037 0.000 0.826 87 A HN 0.666 nan 8.150 nan 0.000 0.447 88 Q N -1.026 118.792 119.800 0.030 0.000 2.084 88 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 88 Q C 2.249 178.175 176.000 -0.123 0.000 0.978 88 Q CA 1.208 57.079 55.803 0.113 0.000 0.844 88 Q CB -0.442 28.406 28.738 0.183 0.000 0.898 88 Q HN 0.699 nan 8.270 nan 0.000 0.426 89 G N 0.309 109.016 108.800 -0.154 0.000 2.402 89 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 89 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 89 G C 1.526 176.301 174.900 -0.209 0.000 1.162 89 G CA 0.766 45.751 45.100 -0.191 0.000 0.777 89 G HN 0.193 nan 8.290 nan 0.000 0.539 90 V N 0.684 120.434 119.914 -0.274 0.000 2.307 90 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 90 V C 3.015 179.012 176.094 -0.163 0.000 1.045 90 V CA 2.188 64.334 62.300 -0.257 0.000 1.024 90 V CB -0.349 31.245 31.823 -0.381 0.000 0.651 90 V HN 0.471 nan 8.190 nan 0.000 0.449 91 S N -0.236 115.392 115.700 -0.120 0.000 2.356 91 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 91 S C 1.951 176.489 174.600 -0.104 0.000 1.032 91 S CA 2.005 60.193 58.200 -0.020 0.000 1.005 91 S CB -0.337 62.973 63.200 0.184 0.000 0.867 91 S HN 0.413 nan 8.310 nan 0.000 0.449 92 L N 1.560 122.528 121.223 -0.424 0.000 2.056 92 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 92 L C 2.372 179.139 176.870 -0.172 0.000 1.078 92 L CA 2.064 56.590 54.840 -0.522 0.000 0.749 92 L CB -1.082 40.438 42.059 -0.898 0.000 0.901 92 L HN 0.240 nan 8.230 nan 0.000 0.433 93 S N -1.245 114.397 115.700 -0.095 0.000 2.374 93 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 93 S C 2.079 176.662 174.600 -0.028 0.000 1.037 93 S CA 1.560 59.797 58.200 0.060 0.000 1.024 93 S CB -0.907 62.302 63.200 0.016 0.000 0.861 93 S HN 0.645 nan 8.310 nan 0.000 0.456 94 C N 1.573 120.835 119.300 -0.064 0.000 2.429 94 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 94 C C 3.070 178.048 174.990 -0.020 0.000 1.262 94 C CA 0.493 59.478 59.018 -0.055 0.000 1.733 94 C CB -1.576 26.138 27.740 -0.044 0.000 2.010 94 C HN 0.687 nan 8.230 nan 0.000 0.483 95 A N 0.131 122.953 122.820 0.002 0.000 1.902 95 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 95 A C 2.111 179.715 177.584 0.034 0.000 1.181 95 A CA 1.888 53.942 52.037 0.028 0.000 0.623 95 A CB -0.559 18.476 19.000 0.057 0.000 0.818 95 A HN 0.620 nan 8.150 nan 0.000 0.443 96 M N -1.056 118.576 119.600 0.054 0.000 2.319 96 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 96 M C 1.309 177.670 176.300 0.102 0.000 1.068 96 M CA 1.046 56.412 55.300 0.110 0.000 1.118 96 M CB -0.141 32.597 32.600 0.229 0.000 1.395 96 M HN 0.302 nan 8.290 nan 0.000 0.435 97 L N -1.126 120.112 121.223 0.025 0.000 2.693 97 L HA 0.326 4.666 4.340 -0.000 0.000 0.235 97 L C 1.057 177.904 176.870 -0.039 0.000 1.127 97 L CA -0.132 54.680 54.840 -0.047 0.000 0.914 97 L CB 0.181 42.128 42.059 -0.187 0.000 1.193 97 L HN 0.484 nan 8.230 nan 0.000 0.502 98 G N 1.635 110.424 108.800 -0.018 0.000 2.246 98 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 98 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 98 G C -0.010 174.874 174.900 -0.027 0.000 1.055 98 G CA 0.075 45.166 45.100 -0.015 0.000 0.851 98 G HN 0.299 nan 8.290 nan 0.000 0.500 99 I N 0.006 120.553 120.570 -0.039 0.000 2.460 99 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 99 I C -0.031 176.067 176.117 -0.031 0.000 0.989 99 I CA -0.927 60.346 61.300 -0.045 0.000 1.173 99 I CB 1.551 39.508 38.000 -0.072 0.000 1.338 99 I HN 0.025 nan 8.210 nan 0.000 0.456 100 D N 4.948 125.333 120.400 -0.025 0.000 2.325 100 D HA 0.265 4.905 4.640 -0.000 0.000 0.251 100 D C -0.173 176.115 176.300 -0.019 0.000 1.196 100 D CA 0.125 54.116 54.000 -0.016 0.000 0.866 100 D CB 1.279 42.072 40.800 -0.012 0.000 1.101 100 D HN 0.709 nan 8.370 nan 0.000 0.476 101 G N 2.999 111.789 108.800 -0.016 0.000 2.416 101 G HA2 0.448 4.407 3.960 -0.000 0.000 0.329 101 G HA3 0.448 4.407 3.960 -0.000 0.000 0.329 101 G C -0.813 174.083 174.900 -0.007 0.000 1.173 101 G CA -0.675 44.413 45.100 -0.019 0.000 0.929 101 G HN 0.420 nan 8.290 nan 0.000 0.475 102 K N 1.497 121.895 120.400 -0.004 0.000 2.463 102 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 102 K C -1.279 175.328 176.600 0.011 0.000 0.942 102 K CA -0.548 55.742 56.287 0.006 0.000 0.814 102 K CB 2.098 34.602 32.500 0.007 0.000 1.122 102 K HN 0.266 nan 8.250 nan 0.000 0.425 103 V N 4.565 124.488 119.914 0.016 0.000 2.409 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 103 V C -0.451 175.667 176.094 0.040 0.000 1.020 103 V CA -1.002 61.314 62.300 0.026 0.000 0.848 103 V CB 1.693 33.526 31.823 0.016 0.000 0.990 103 V HN 0.510 nan 8.190 nan 0.000 0.430 104 V N 6.648 126.594 119.914 0.054 0.000 2.406 104 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 104 V C 0.122 176.265 176.094 0.081 0.000 1.043 104 V CA -0.079 62.253 62.300 0.054 0.000 0.915 104 V CB 1.015 32.850 31.823 0.020 0.000 0.988 104 V HN 0.820 nan 8.190 nan 0.000 0.466 105 M N 7.481 127.130 119.600 0.082 0.000 2.465 105 M HA 0.518 4.997 4.480 -0.000 0.000 0.316 105 M C -2.769 173.584 176.300 0.089 0.000 1.121 105 M CA -1.913 53.440 55.300 0.089 0.000 0.934 105 M CB 2.771 35.413 32.600 0.071 0.000 1.692 105 M HN 0.295 nan 8.290 nan 0.000 0.444 106 P HA 0.225 nan 4.420 nan 0.000 0.274 106 P C -0.578 176.751 177.300 0.048 0.000 1.237 106 P CA -0.298 62.846 63.100 0.073 0.000 0.793 106 P CB 0.250 32.000 31.700 0.083 0.000 0.977 107 K N 0.437 120.851 120.400 0.025 0.000 2.436 107 K HA 0.370 4.690 4.320 -0.000 0.000 0.275 107 K C 1.357 177.969 176.600 0.019 0.000 0.999 107 K CA 0.236 56.531 56.287 0.012 0.000 0.980 107 K CB -1.494 31.000 32.500 -0.010 0.000 0.919 107 K HN 0.928 nan 8.250 nan 0.000 0.484 108 G N -0.654 108.156 108.800 0.017 0.000 2.162 108 G HA2 0.102 4.062 3.960 -0.000 0.000 0.260 108 G HA3 0.102 4.062 3.960 -0.000 0.000 0.260 108 G C 0.562 175.479 174.900 0.028 0.000 0.976 108 G CA 0.786 45.897 45.100 0.020 0.000 0.655 108 G HN 2.126 nan 8.290 nan 0.000 0.533 109 A N 0.646 123.487 122.820 0.034 0.000 2.488 109 A HA 0.592 4.912 4.320 -0.000 0.000 0.249 109 A C -1.094 176.507 177.584 0.029 0.000 1.083 109 A CA -0.484 51.577 52.037 0.040 0.000 0.768 109 A CB 0.046 19.075 19.000 0.049 0.000 1.017 109 A HN 0.221 nan 8.150 nan 0.000 0.496 110 P HA 0.126 nan 4.420 nan 0.000 0.261 110 P C 1.192 178.500 177.300 0.014 0.000 1.173 110 P CA 0.988 64.100 63.100 0.020 0.000 0.760 110 P CB 0.385 32.098 31.700 0.022 0.000 0.783 111 K N 2.638 123.042 120.400 0.008 0.000 2.113 111 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 111 K C 2.084 178.680 176.600 -0.006 0.000 1.047 111 K CA 2.472 58.760 56.287 0.001 0.000 0.928 111 K CB -1.755 30.744 32.500 -0.002 0.000 0.716 111 K HN 0.654 nan 8.250 nan 0.000 0.446 112 S N 0.885 116.582 115.700 -0.005 0.000 2.370 112 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 112 S C 2.150 176.741 174.600 -0.014 0.000 1.033 112 S CA 1.605 59.798 58.200 -0.011 0.000 1.011 112 S CB -0.161 63.037 63.200 -0.004 0.000 0.852 112 S HN 0.698 nan 8.310 nan 0.000 0.457 113 K N 0.660 121.061 120.400 0.002 0.000 2.062 113 K HA 0.092 4.411 4.320 -0.000 0.000 0.205 113 K C 2.223 178.825 176.600 0.003 0.000 1.051 113 K CA 1.170 57.463 56.287 0.011 0.000 0.941 113 K CB -0.504 32.014 32.500 0.029 0.000 0.719 113 K HN 0.287 nan 8.250 nan 0.000 0.440 114 V N 1.754 121.669 119.914 0.003 0.000 2.343 114 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 114 V C 2.434 178.511 176.094 -0.028 0.000 1.051 114 V CA 2.066 64.365 62.300 -0.001 0.000 1.036 114 V CB -0.721 31.105 31.823 0.005 0.000 0.654 114 V HN 0.334 nan 8.190 nan 0.000 0.451 115 A N 0.119 122.914 122.820 -0.042 0.000 1.877 115 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 115 A C 2.458 179.960 177.584 -0.138 0.000 1.186 115 A CA 2.241 54.235 52.037 -0.072 0.000 0.620 115 A CB -0.919 18.045 19.000 -0.061 0.000 0.822 115 A HN 0.579 nan 8.150 nan 0.000 0.443 116 A N -0.982 121.746 122.820 -0.153 0.000 1.908 116 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 116 A C 2.314 179.632 177.584 -0.445 0.000 1.181 116 A CA 2.458 54.311 52.037 -0.307 0.000 0.627 116 A CB -1.354 17.554 19.000 -0.154 0.000 0.818 116 A HN 0.456 nan 8.150 nan 0.000 0.445 117 T N -0.927 113.550 114.554 -0.128 0.000 2.777 117 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 117 T C 1.908 176.601 174.700 -0.013 0.000 1.040 117 T CA 1.491 63.607 62.100 0.026 0.000 1.141 117 T CB -0.652 68.251 68.868 0.057 0.000 0.868 117 T HN 0.581 nan 8.240 nan 0.000 0.444 118 C N 1.644 120.905 119.300 -0.065 0.000 2.446 118 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 118 C C 2.625 177.563 174.990 -0.087 0.000 1.275 118 C CA 0.297 59.285 59.018 -0.050 0.000 1.727 118 C CB -0.966 26.747 27.740 -0.046 0.000 2.010 118 C HN 0.537 nan 8.230 nan 0.000 0.486 119 D N -0.276 120.003 120.400 -0.201 0.000 2.182 119 D HA -0.117 4.522 4.640 -0.000 0.000 0.201 119 D C 1.724 177.920 176.300 -0.173 0.000 0.986 119 D CA 1.420 55.285 54.000 -0.225 0.000 0.847 119 D CB -0.336 40.270 40.800 -0.322 0.000 0.942 119 D HN 0.637 nan 8.370 nan 0.000 0.467 120 Y N 0.520 120.815 120.300 -0.010 0.000 2.092 120 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 120 Y C 2.451 178.346 175.900 -0.009 0.000 1.126 120 Y CA 1.376 59.470 58.100 -0.010 0.000 1.111 120 Y CB 0.036 38.487 38.460 -0.016 0.000 0.987 120 Y HN 0.060 nan 8.280 nan 0.000 0.489 121 S N -2.465 113.332 115.700 0.161 0.000 3.294 121 S HA 0.227 4.697 4.470 -0.000 0.000 0.195 121 S C 0.604 175.236 174.600 0.053 0.000 0.943 121 S CA -0.176 58.072 58.200 0.081 0.000 1.266 121 S CB -1.024 62.218 63.200 0.070 0.000 1.152 121 S HN 0.321 nan 8.310 nan 0.000 0.386 122 A N 2.752 125.610 122.820 0.064 0.000 2.587 122 A HA 0.356 4.676 4.320 -0.000 0.000 0.233 122 A C 0.342 177.941 177.584 0.025 0.000 1.049 122 A CA 0.481 52.539 52.037 0.034 0.000 0.754 122 A CB -0.288 18.732 19.000 0.033 0.000 0.977 122 A HN 0.628 nan 8.150 nan 0.000 0.509 123 E N 1.919 122.128 120.200 0.015 0.000 2.366 123 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 123 E C -0.921 175.689 176.600 0.016 0.000 1.015 123 E CA -0.338 56.069 56.400 0.012 0.000 0.906 123 E CB 0.492 30.197 29.700 0.008 0.000 0.979 123 E HN 0.374 nan 8.360 nan 0.000 0.443 124 V N 5.427 125.351 119.914 0.017 0.000 2.439 124 V HA 0.179 4.298 4.120 -0.000 0.000 0.282 124 V C -0.211 175.899 176.094 0.026 0.000 1.039 124 V CA -0.699 61.615 62.300 0.022 0.000 0.913 124 V CB 1.616 33.451 31.823 0.021 0.000 0.983 124 V HN 0.512 nan 8.190 nan 0.000 0.460 125 V N 6.807 126.741 119.914 0.033 0.000 2.313 125 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 125 V C -0.022 176.114 176.094 0.070 0.000 1.017 125 V CA -0.471 61.855 62.300 0.044 0.000 0.823 125 V CB 1.220 33.059 31.823 0.028 0.000 1.010 125 V HN 0.624 nan 8.190 nan 0.000 0.443 126 L N 5.830 127.095 121.223 0.069 0.000 2.325 126 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 126 L C 0.031 176.971 176.870 0.116 0.000 1.089 126 L CA 0.226 55.109 54.840 0.073 0.000 0.836 126 L CB 0.027 42.110 42.059 0.039 0.000 1.184 126 L HN 0.653 nan 8.230 nan 0.000 0.444 127 H N 3.365 122.437 119.070 0.005 0.000 3.042 127 H HA 0.450 5.006 4.556 0.000 0.000 0.345 127 H C -0.088 175.237 175.328 -0.004 0.000 1.052 127 H CA 0.437 56.483 56.048 -0.003 0.000 1.311 127 H CB 2.040 31.795 29.762 -0.011 0.000 1.810 127 H HN 0.710 nan 8.280 nan 0.000 0.505 128 G N 1.963 110.586 108.800 -0.294 0.000 2.795 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.664 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.664 128 G C 0.145 175.019 174.900 -0.044 0.000 1.381 128 G CA 0.442 45.456 45.100 -0.143 0.000 0.853 128 G HN 0.796 nan 8.290 nan 0.000 0.545 129 D N -0.578 119.811 120.400 -0.018 0.000 2.423 129 D HA 0.450 5.090 4.640 -0.000 0.000 0.208 129 D C 0.907 177.231 176.300 0.039 0.000 1.068 129 D CA 1.642 55.645 54.000 0.006 0.000 0.860 129 D CB -0.067 40.731 40.800 -0.004 0.000 0.992 129 D HN 1.204 nan 8.370 nan 0.000 0.504 130 N N -2.477 116.256 118.700 0.056 0.000 3.157 130 N HA 0.383 5.123 4.740 -0.000 0.000 0.291 130 N C 0.174 175.766 175.510 0.136 0.000 1.515 130 N CA -0.830 52.280 53.050 0.100 0.000 0.807 130 N CB 0.653 39.196 38.487 0.093 0.000 1.672 130 N HN -0.060 nan 8.380 nan 0.000 0.592 131 F N 0.886 120.866 119.950 0.049 0.000 2.102 131 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 131 F C 1.486 177.317 175.800 0.053 0.000 1.105 131 F CA 1.708 59.743 58.000 0.059 0.000 1.239 131 F CB -0.529 38.508 39.000 0.061 0.000 0.991 131 F HN 0.438 nan 8.300 nan 0.000 0.474 132 N N 1.071 119.762 118.700 -0.015 0.000 2.091 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 132 N C 1.475 176.892 175.510 -0.154 0.000 1.021 132 N CA 1.779 54.757 53.050 -0.121 0.000 0.862 132 N CB -0.750 37.750 38.487 0.022 0.000 1.018 132 N HN 0.412 nan 8.380 nan 0.000 0.429 133 D N -0.504 119.860 120.400 -0.059 0.000 2.117 133 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 133 D C 2.019 178.320 176.300 0.002 0.000 0.987 133 D CA 1.788 55.793 54.000 0.009 0.000 0.829 133 D CB -0.637 40.195 40.800 0.054 0.000 0.961 133 D HN 0.469 nan 8.370 nan 0.000 0.460 134 T N -0.341 114.170 114.554 -0.072 0.000 2.777 134 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 134 T C 2.162 176.722 174.700 -0.233 0.000 1.040 134 T CA 0.502 62.549 62.100 -0.088 0.000 1.141 134 T CB -0.432 68.416 68.868 -0.033 0.000 0.868 134 T HN 0.031 nan 8.240 nan 0.000 0.444 135 I N 1.992 122.284 120.570 -0.463 0.000 2.439 135 I HA 0.180 4.350 4.170 -0.000 0.000 0.251 135 I C 2.701 178.635 176.117 -0.305 0.000 1.139 135 I CA 0.809 61.832 61.300 -0.461 0.000 1.438 135 I CB -0.662 36.893 38.000 -0.743 0.000 1.085 135 I HN 0.340 nan 8.210 nan 0.000 0.427 136 A N 0.030 122.704 122.820 -0.242 0.000 1.933 136 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 136 A C 2.290 179.762 177.584 -0.187 0.000 1.175 136 A CA 1.922 53.856 52.037 -0.171 0.000 0.628 136 A CB -0.585 18.353 19.000 -0.104 0.000 0.814 136 A HN 0.351 nan 8.150 nan 0.000 0.444 137 K N -0.030 120.224 120.400 -0.244 0.000 2.057 137 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 137 K C 1.676 178.138 176.600 -0.230 0.000 1.050 137 K CA 1.679 57.753 56.287 -0.355 0.000 0.935 137 K CB -0.767 31.322 32.500 -0.684 0.000 0.715 137 K HN 0.173 nan 8.250 nan 0.000 0.439 138 V N 0.486 120.290 119.914 -0.184 0.000 2.287 138 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 138 V C 2.396 178.401 176.094 -0.148 0.000 1.053 138 V CA 2.179 64.406 62.300 -0.123 0.000 1.027 138 V CB -0.790 30.979 31.823 -0.091 0.000 0.646 138 V HN 0.506 nan 8.190 nan 0.000 0.447 139 S N -0.948 114.634 115.700 -0.196 0.000 2.370 139 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 139 S C 2.143 176.671 174.600 -0.121 0.000 1.033 139 S CA 1.934 60.029 58.200 -0.176 0.000 1.011 139 S CB -0.348 62.746 63.200 -0.177 0.000 0.852 139 S HN 0.697 nan 8.310 nan 0.000 0.457 140 E N 0.579 120.707 120.200 -0.120 0.000 2.077 140 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 140 E C 2.060 178.613 176.600 -0.077 0.000 0.989 140 E CA 1.319 57.662 56.400 -0.095 0.000 0.800 140 E CB -0.313 29.323 29.700 -0.108 0.000 0.746 140 E HN 0.647 nan 8.360 nan 0.000 0.452 141 I N 0.554 121.075 120.570 -0.082 0.000 2.226 141 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 141 I C 2.519 178.616 176.117 -0.033 0.000 1.100 141 I CA 0.684 61.953 61.300 -0.053 0.000 1.374 141 I CB -0.143 37.830 38.000 -0.045 0.000 1.057 141 I HN -0.002 nan 8.210 nan 0.000 0.413 142 V N 0.997 120.889 119.914 -0.038 0.000 2.358 142 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 142 V C 2.976 179.054 176.094 -0.026 0.000 1.047 142 V CA 2.419 64.707 62.300 -0.021 0.000 1.035 142 V CB -1.238 30.564 31.823 -0.034 0.000 0.658 142 V HN 0.612 nan 8.190 nan 0.000 0.452 143 E N -0.065 120.111 120.200 -0.040 0.000 2.047 143 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 143 E C 2.178 178.762 176.600 -0.027 0.000 0.987 143 E CA 2.021 58.401 56.400 -0.034 0.000 0.799 143 E CB -1.265 28.410 29.700 -0.042 0.000 0.752 143 E HN 0.669 nan 8.360 nan 0.000 0.449 144 T N 0.638 115.174 114.554 -0.029 0.000 2.668 144 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 144 T C 1.832 176.521 174.700 -0.018 0.000 1.045 144 T CA 1.453 63.539 62.100 -0.024 0.000 1.152 144 T CB -0.152 68.700 68.868 -0.027 0.000 0.864 144 T HN 0.601 nan 8.240 nan 0.000 0.419 145 E N 0.105 120.295 120.200 -0.017 0.000 2.447 145 E HA 0.289 4.639 4.350 -0.000 0.000 0.195 145 E C 1.495 178.091 176.600 -0.007 0.000 1.028 145 E CA 0.255 56.648 56.400 -0.011 0.000 0.876 145 E CB 0.216 29.910 29.700 -0.010 0.000 0.885 145 E HN 0.518 nan 8.360 nan 0.000 0.500 146 G N 2.535 111.332 108.800 -0.006 0.000 2.155 146 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 146 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 146 G C 0.171 175.075 174.900 0.006 0.000 0.983 146 G CA 0.253 45.352 45.100 -0.001 0.000 0.676 146 G HN 0.151 nan 8.290 nan 0.000 0.528 147 R N -0.553 119.953 120.500 0.011 0.000 2.734 147 R HA 0.438 4.778 4.340 -0.000 0.000 0.266 147 R C 0.841 177.167 176.300 0.042 0.000 1.044 147 R CA -0.079 56.033 56.100 0.020 0.000 1.128 147 R CB 0.531 30.845 30.300 0.023 0.000 1.010 147 R HN 0.336 nan 8.270 nan 0.000 0.461 148 I N 2.950 123.544 120.570 0.040 0.000 2.371 148 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 148 I C 0.134 176.315 176.117 0.107 0.000 1.028 148 I CA -0.373 60.964 61.300 0.061 0.000 1.345 148 I CB 0.464 38.476 38.000 0.019 0.000 1.407 148 I HN 0.379 nan 8.210 nan 0.000 0.501 149 F N 8.014 127.957 119.950 -0.012 0.000 2.443 149 F HA 0.322 4.849 4.527 -0.000 0.000 0.353 149 F C -0.079 175.728 175.800 0.012 0.000 1.101 149 F CA -0.475 57.525 58.000 -0.001 0.000 1.226 149 F CB 0.464 39.460 39.000 -0.007 0.000 1.140 149 F HN 0.156 nan 8.300 nan 0.000 0.557 150 I N 8.122 128.240 120.570 -0.753 0.000 2.371 150 I HA 0.262 4.432 4.170 -0.000 0.000 0.282 150 I C -2.440 173.154 176.117 -0.870 0.000 1.031 150 I CA -2.492 58.470 61.300 -0.564 0.000 1.180 150 I CB 0.662 38.516 38.000 -0.244 0.000 1.336 150 I HN 0.370 nan 8.210 nan 0.000 0.467 151 P HA 0.205 nan 4.420 nan 0.000 0.271 151 P C -1.848 175.146 177.300 -0.510 0.000 1.216 151 P CA -1.170 61.569 63.100 -0.603 0.000 0.776 151 P CB 0.250 31.790 31.700 -0.266 0.000 0.881 152 P HA -0.078 nan 4.420 nan 0.000 0.233 152 P C 0.121 177.291 177.300 -0.217 0.000 1.167 152 P CA 1.461 64.067 63.100 -0.824 0.000 0.770 152 P CB -0.072 31.211 31.700 -0.696 0.000 0.837 153 Y N -3.545 116.689 120.300 -0.109 0.000 2.528 153 Y HA 0.404 4.954 4.550 -0.000 0.000 0.279 153 Y C 0.475 176.381 175.900 0.010 0.000 1.133 153 Y CA -0.536 57.555 58.100 -0.015 0.000 1.047 153 Y CB -0.873 37.590 38.460 0.006 0.000 1.353 153 Y HN -0.303 nan 8.280 nan 0.000 0.551 154 D N 2.687 123.030 120.400 -0.094 0.000 2.713 154 D HA 0.186 4.826 4.640 -0.000 0.000 0.229 154 D C -1.065 175.244 176.300 0.014 0.000 1.136 154 D CA 0.514 54.550 54.000 0.060 0.000 1.010 154 D CB -0.274 40.558 40.800 0.053 0.000 1.084 154 D HN 0.458 nan 8.370 nan 0.000 0.495 155 D N 1.201 121.618 120.400 0.029 0.000 2.937 155 D HA 0.084 4.724 4.640 -0.000 0.000 0.215 155 D C -2.194 174.123 176.300 0.028 0.000 1.274 155 D CA -1.428 52.581 54.000 0.014 0.000 0.869 155 D CB 2.475 43.261 40.800 -0.023 0.000 1.675 155 D HN -0.043 nan 8.370 nan 0.000 0.538 156 P HA -0.099 nan 4.420 nan 0.000 0.218 156 P C 1.091 178.403 177.300 0.021 0.000 1.149 156 P CA 0.780 63.894 63.100 0.023 0.000 0.817 156 P CB 0.566 32.276 31.700 0.017 0.000 0.785 157 K N -0.213 120.196 120.400 0.015 0.000 2.103 157 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 157 K C 2.192 178.811 176.600 0.033 0.000 1.052 157 K CA 0.723 57.020 56.287 0.016 0.000 0.945 157 K CB -1.233 31.268 32.500 0.001 0.000 0.722 157 K HN 0.085 nan 8.250 nan 0.000 0.443 158 V N 2.038 121.972 119.914 0.034 0.000 2.295 158 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 158 V C 2.404 178.549 176.094 0.085 0.000 1.049 158 V CA 1.559 63.896 62.300 0.061 0.000 1.024 158 V CB -0.450 31.401 31.823 0.046 0.000 0.648 158 V HN 0.163 nan 8.190 nan 0.000 0.447 159 I N 0.521 121.133 120.570 0.071 0.000 2.163 159 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 159 I C 2.668 178.812 176.117 0.045 0.000 1.085 159 I CA 1.691 63.029 61.300 0.063 0.000 1.347 159 I CB -0.626 37.404 38.000 0.050 0.000 1.044 159 I HN 0.291 nan 8.210 nan 0.000 0.408 160 A N 0.833 123.675 122.820 0.038 0.000 1.902 160 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 160 A C 2.459 180.068 177.584 0.042 0.000 1.181 160 A CA 1.973 54.027 52.037 0.029 0.000 0.623 160 A CB -1.535 17.479 19.000 0.023 0.000 0.818 160 A HN 0.472 nan 8.150 nan 0.000 0.443 161 G N -1.142 107.696 108.800 0.063 0.000 2.446 161 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 161 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 161 G C 1.543 176.497 174.900 0.090 0.000 1.168 161 G CA 1.325 46.476 45.100 0.084 0.000 0.771 161 G HN 0.471 nan 8.290 nan 0.000 0.551 162 Q N 0.405 120.268 119.800 0.105 0.000 2.112 162 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 162 Q C 2.707 178.712 176.000 0.008 0.000 0.987 162 Q CA 1.510 57.365 55.803 0.086 0.000 0.858 162 Q CB -1.076 27.704 28.738 0.069 0.000 0.905 162 Q HN 0.416 nan 8.270 nan 0.000 0.420 163 G N -0.486 108.317 108.800 0.005 0.000 2.498 163 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 163 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 163 G C 1.357 176.250 174.900 -0.010 0.000 1.119 163 G CA 1.420 46.511 45.100 -0.015 0.000 0.766 163 G HN 0.547 nan 8.290 nan 0.000 0.552 164 T N -0.185 114.374 114.554 0.009 0.000 2.849 164 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 164 T C 2.288 176.988 174.700 -0.000 0.000 1.066 164 T CA 0.985 63.090 62.100 0.009 0.000 1.130 164 T CB -0.269 68.613 68.868 0.023 0.000 0.864 164 T HN 0.297 nan 8.240 nan 0.000 0.481 165 I N 1.858 122.424 120.570 -0.006 0.000 2.208 165 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 165 I C 3.034 179.127 176.117 -0.040 0.000 1.097 165 I CA 1.435 62.722 61.300 -0.021 0.000 1.363 165 I CB -0.886 37.086 38.000 -0.046 0.000 1.051 165 I HN 0.442 nan 8.210 nan 0.000 0.413 166 G N 1.017 109.789 108.800 -0.046 0.000 2.418 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 166 G C 1.683 176.559 174.900 -0.039 0.000 1.158 166 G CA 0.531 45.601 45.100 -0.050 0.000 0.771 166 G HN 0.280 nan 8.290 nan 0.000 0.545 167 L N 0.077 121.284 121.223 -0.027 0.000 2.042 167 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 167 L C 2.876 179.734 176.870 -0.020 0.000 1.076 167 L CA 1.448 56.276 54.840 -0.020 0.000 0.749 167 L CB -0.542 41.510 42.059 -0.011 0.000 0.893 167 L HN 0.298 nan 8.230 nan 0.000 0.432 168 E N 0.391 120.579 120.200 -0.020 0.000 2.077 168 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 168 E C 2.288 178.864 176.600 -0.039 0.000 0.989 168 E CA 1.187 57.575 56.400 -0.020 0.000 0.800 168 E CB -0.120 29.575 29.700 -0.008 0.000 0.746 168 E HN 0.463 nan 8.360 nan 0.000 0.452 169 I N 0.685 121.222 120.570 -0.056 0.000 2.179 169 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 169 I C 2.470 178.534 176.117 -0.088 0.000 1.088 169 I CA 1.230 62.477 61.300 -0.089 0.000 1.357 169 I CB -0.167 37.774 38.000 -0.098 0.000 1.051 169 I HN 0.164 nan 8.210 nan 0.000 0.409 170 M N -0.414 119.152 119.600 -0.057 0.000 2.319 170 M HA -0.177 4.302 4.480 -0.000 0.000 0.265 170 M C 2.225 178.526 176.300 0.002 0.000 1.068 170 M CA 1.383 56.665 55.300 -0.030 0.000 1.118 170 M CB -0.415 32.175 32.600 -0.017 0.000 1.395 170 M HN 0.232 nan 8.290 nan 0.000 0.435 171 E N 0.912 121.106 120.200 -0.010 0.000 2.072 171 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 171 E C 1.148 177.748 176.600 0.000 0.000 0.985 171 E CA 1.409 57.808 56.400 -0.001 0.000 0.801 171 E CB 0.215 29.910 29.700 -0.007 0.000 0.750 171 E HN 0.387 nan 8.360 nan 0.000 0.452 172 D N -0.209 120.174 120.400 -0.028 0.000 2.194 172 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 172 D C 0.220 176.475 176.300 -0.076 0.000 0.964 172 D CA 0.626 54.598 54.000 -0.046 0.000 0.846 172 D CB 0.396 41.153 40.800 -0.071 0.000 0.962 172 D HN 0.106 nan 8.370 nan 0.000 0.490 173 L N 1.029 122.184 121.223 -0.113 0.000 2.457 173 L HA 0.138 4.478 4.340 -0.000 0.000 0.259 173 L C 0.317 177.079 176.870 -0.181 0.000 1.377 173 L CA -0.729 53.982 54.840 -0.215 0.000 0.887 173 L CB 0.515 42.297 42.059 -0.461 0.000 1.085 173 L HN -0.040 nan 8.230 nan 0.000 0.509 174 Y N -0.011 120.220 120.300 -0.116 0.000 2.315 174 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 174 Y C 1.226 177.078 175.900 -0.080 0.000 1.154 174 Y CA 1.457 59.506 58.100 -0.085 0.000 1.229 174 Y CB -0.399 38.025 38.460 -0.060 0.000 0.980 174 Y HN 0.580 nan 8.280 nan 0.000 0.540 175 D N 0.837 120.621 120.400 -1.028 0.000 2.395 175 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 175 D C 0.355 176.424 176.300 -0.384 0.000 1.146 175 D CA -0.210 53.329 54.000 -0.768 0.000 0.830 175 D CB -0.540 39.704 40.800 -0.927 0.000 0.958 175 D HN 0.275 nan 8.370 nan 0.000 0.501 176 V N 0.746 120.470 119.914 -0.317 0.000 2.788 176 V HA -0.060 4.060 4.120 -0.000 0.000 0.307 176 V C 0.612 176.620 176.094 -0.143 0.000 1.069 176 V CA 0.701 62.867 62.300 -0.224 0.000 1.173 176 V CB 1.020 32.712 31.823 -0.219 0.000 0.925 176 V HN 0.100 nan 8.190 nan 0.000 0.492 177 D N 3.354 123.698 120.400 -0.093 0.000 2.431 177 D HA 0.134 4.773 4.640 -0.000 0.000 0.235 177 D C 0.001 176.268 176.300 -0.055 0.000 0.980 177 D CA 0.649 54.613 54.000 -0.059 0.000 0.912 177 D CB 0.287 41.070 40.800 -0.028 0.000 1.056 177 D HN 0.650 nan 8.370 nan 0.000 0.494 178 N N 0.351 119.020 118.700 -0.051 0.000 2.229 178 N HA 0.356 5.096 4.740 -0.000 0.000 0.298 178 N C -1.092 174.379 175.510 -0.064 0.000 1.114 178 N CA -0.385 52.629 53.050 -0.060 0.000 0.776 178 N CB 3.397 41.858 38.487 -0.043 0.000 1.501 178 N HN -0.245 nan 8.380 nan 0.000 0.474 179 V N 2.218 122.085 119.914 -0.078 0.000 2.483 179 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 179 V C -0.421 175.623 176.094 -0.085 0.000 1.027 179 V CA -0.761 61.491 62.300 -0.080 0.000 0.855 179 V CB 1.795 33.565 31.823 -0.089 0.000 0.995 179 V HN 0.499 nan 8.190 nan 0.000 0.424 180 I N 5.619 126.143 120.570 -0.078 0.000 2.339 180 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 180 I C -0.268 175.797 176.117 -0.087 0.000 0.994 180 I CA -0.610 60.644 61.300 -0.077 0.000 1.191 180 I CB 1.510 39.475 38.000 -0.058 0.000 1.343 180 I HN 0.268 nan 8.210 nan 0.000 0.458 181 V N 7.905 127.762 119.914 -0.096 0.000 2.638 181 V HA 0.427 4.547 4.120 -0.000 0.000 0.306 181 V C -2.305 173.728 176.094 -0.102 0.000 1.052 181 V CA -1.566 60.666 62.300 -0.112 0.000 0.885 181 V CB 2.422 34.164 31.823 -0.136 0.000 0.999 181 V HN 0.568 nan 8.190 nan 0.000 0.424 182 P HA 0.431 nan 4.420 nan 0.000 0.274 182 P C -0.945 176.307 177.300 -0.081 0.000 1.231 182 P CA -0.086 62.978 63.100 -0.061 0.000 0.790 182 P CB 1.348 33.038 31.700 -0.018 0.000 0.951 183 I N 0.887 121.414 120.570 -0.071 0.000 2.498 183 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 183 I C 1.086 177.155 176.117 -0.080 0.000 1.032 183 I CA -0.358 60.888 61.300 -0.091 0.000 1.073 183 I CB 2.236 40.168 38.000 -0.114 0.000 1.251 183 I HN 0.437 nan 8.210 nan 0.000 0.426 184 G N 3.196 111.930 108.800 -0.109 0.000 2.508 184 G HA2 0.181 4.141 3.960 -0.000 0.000 0.217 184 G HA3 0.181 4.141 3.960 -0.000 0.000 0.217 184 G C 1.167 175.865 174.900 -0.336 0.000 2.004 184 G CA 0.605 45.611 45.100 -0.156 0.000 0.750 184 G HN 0.672 nan 8.290 nan 0.000 0.730 185 G N -0.630 107.773 108.800 -0.661 0.000 2.623 185 G HA2 0.367 4.327 3.960 -0.000 0.000 0.214 185 G HA3 0.367 4.327 3.960 -0.000 0.000 0.214 185 G C 1.211 175.716 174.900 -0.658 0.000 1.138 185 G CA 1.026 45.312 45.100 -1.356 0.000 0.794 185 G HN 1.855 nan 8.290 nan 0.000 0.535 186 G N -1.218 107.387 108.800 -0.325 0.000 2.163 186 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 186 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 186 G C 1.247 176.130 174.900 -0.028 0.000 0.991 186 G CA 0.637 45.663 45.100 -0.124 0.000 0.653 186 G HN 0.936 nan 8.290 nan 0.000 0.518 187 G N 0.472 109.300 108.800 0.048 0.000 2.404 187 G HA2 0.121 4.081 3.960 -0.000 0.000 0.215 187 G HA3 0.121 4.081 3.960 -0.000 0.000 0.215 187 G C 1.752 176.666 174.900 0.023 0.000 1.174 187 G CA 1.649 46.817 45.100 0.112 0.000 0.780 187 G HN 0.987 nan 8.290 nan 0.000 0.537 188 L N 0.708 121.897 121.223 -0.056 0.000 1.970 188 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 188 L C 2.571 179.317 176.870 -0.207 0.000 1.071 188 L CA 1.684 56.351 54.840 -0.288 0.000 0.751 188 L CB -0.521 41.148 42.059 -0.651 0.000 0.889 188 L HN 0.257 nan 8.230 nan 0.000 0.432 189 I N -0.994 119.479 120.570 -0.161 0.000 2.394 189 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 189 I C 2.353 178.420 176.117 -0.083 0.000 1.136 189 I CA 1.150 62.374 61.300 -0.126 0.000 1.425 189 I CB -0.163 37.765 38.000 -0.120 0.000 1.079 189 I HN 0.393 nan 8.210 nan 0.000 0.425 190 A N 0.521 123.307 122.820 -0.055 0.000 1.877 190 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 190 A C 2.352 179.917 177.584 -0.030 0.000 1.186 190 A CA 1.778 53.798 52.037 -0.029 0.000 0.620 190 A CB -1.574 17.427 19.000 0.002 0.000 0.822 190 A HN 0.487 nan 8.150 nan 0.000 0.443 191 G N -0.114 108.668 108.800 -0.030 0.000 2.421 191 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 191 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 191 G C 1.550 176.424 174.900 -0.044 0.000 1.171 191 G CA 1.112 46.197 45.100 -0.026 0.000 0.775 191 G HN 0.462 nan 8.290 nan 0.000 0.543 192 I N 1.369 121.897 120.570 -0.070 0.000 2.226 192 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 192 I C 3.298 179.378 176.117 -0.061 0.000 1.100 192 I CA 1.001 62.255 61.300 -0.076 0.000 1.374 192 I CB -0.189 37.747 38.000 -0.108 0.000 1.057 192 I HN 0.256 nan 8.210 nan 0.000 0.413 193 A N 0.996 123.781 122.820 -0.058 0.000 1.877 193 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 193 A C 2.283 179.846 177.584 -0.035 0.000 1.186 193 A CA 1.504 53.513 52.037 -0.046 0.000 0.620 193 A CB -0.827 18.148 19.000 -0.041 0.000 0.822 193 A HN 0.372 nan 8.150 nan 0.000 0.443 194 I N -0.231 120.319 120.570 -0.034 0.000 2.163 194 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 194 I C 2.996 179.095 176.117 -0.031 0.000 1.085 194 I CA 1.157 62.438 61.300 -0.031 0.000 1.347 194 I CB -0.372 37.609 38.000 -0.031 0.000 1.044 194 I HN 0.373 nan 8.210 nan 0.000 0.408 195 A N 1.134 123.935 122.820 -0.032 0.000 1.858 195 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 195 A C 2.292 179.857 177.584 -0.030 0.000 1.190 195 A CA 1.446 53.466 52.037 -0.030 0.000 0.617 195 A CB -0.663 18.319 19.000 -0.030 0.000 0.827 195 A HN 0.288 nan 8.150 nan 0.000 0.443 196 I N -0.067 120.481 120.570 -0.036 0.000 2.142 196 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 196 I C 2.129 178.228 176.117 -0.028 0.000 1.078 196 I CA 1.541 62.818 61.300 -0.037 0.000 1.343 196 I CB -1.029 36.942 38.000 -0.049 0.000 1.046 196 I HN 0.278 nan 8.210 nan 0.000 0.405 197 K N 0.469 120.854 120.400 -0.025 0.000 2.288 197 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 197 K C 2.181 178.776 176.600 -0.009 0.000 1.048 197 K CA 0.672 56.950 56.287 -0.014 0.000 0.956 197 K CB -0.253 32.244 32.500 -0.005 0.000 0.746 197 K HN 0.215 nan 8.250 nan 0.000 0.461 198 S N 1.064 116.754 115.700 -0.017 0.000 2.406 198 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 198 S C 2.015 176.604 174.600 -0.017 0.000 1.020 198 S CA 0.729 58.917 58.200 -0.020 0.000 0.965 198 S CB -0.018 63.164 63.200 -0.031 0.000 0.798 198 S HN 0.207 nan 8.310 nan 0.000 0.488 199 I N 0.503 121.064 120.570 -0.016 0.000 2.556 199 I HA 0.111 4.281 4.170 -0.000 0.000 0.251 199 I C 0.578 176.692 176.117 -0.004 0.000 1.105 199 I CA 0.432 61.725 61.300 -0.011 0.000 1.436 199 I CB 0.156 38.150 38.000 -0.010 0.000 1.139 199 I HN 0.131 nan 8.210 nan 0.000 0.438 200 N N 1.075 119.771 118.700 -0.007 0.000 2.640 200 N HA 0.191 4.931 4.740 -0.000 0.000 0.262 200 N C -2.233 173.270 175.510 -0.012 0.000 1.174 200 N CA -1.935 51.112 53.050 -0.005 0.000 0.791 200 N CB 1.361 39.848 38.487 0.000 0.000 1.279 200 N HN -0.133 nan 8.380 nan 0.000 0.535 201 P HA -0.029 nan 4.420 nan 0.000 0.234 201 P C 0.929 178.220 177.300 -0.014 0.000 1.167 201 P CA 0.810 63.904 63.100 -0.009 0.000 0.763 201 P CB -0.044 31.654 31.700 -0.003 0.000 0.835 202 T N -3.199 111.347 114.554 -0.014 0.000 3.118 202 T HA 0.060 4.410 4.350 -0.000 0.000 0.260 202 T C 0.919 175.603 174.700 -0.027 0.000 1.139 202 T CA 0.040 62.130 62.100 -0.016 0.000 1.085 202 T CB -0.803 68.058 68.868 -0.011 0.000 0.934 202 T HN -0.007 nan 8.240 nan 0.000 0.518 203 I N 1.958 122.507 120.570 -0.034 0.000 2.441 203 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 203 I C 0.395 176.480 176.117 -0.054 0.000 1.049 203 I CA -0.623 60.647 61.300 -0.049 0.000 1.381 203 I CB 0.871 38.838 38.000 -0.056 0.000 1.409 203 I HN -0.004 nan 8.210 nan 0.000 0.523 204 K N 5.196 125.555 120.400 -0.069 0.000 2.249 204 K HA 0.458 4.778 4.320 -0.000 0.000 0.280 204 K C -0.968 175.574 176.600 -0.097 0.000 1.033 204 K CA -0.468 55.764 56.287 -0.093 0.000 0.946 204 K CB 1.497 33.909 32.500 -0.146 0.000 1.005 204 K HN 0.309 nan 8.250 nan 0.000 0.469 205 V N 5.531 125.390 119.914 -0.092 0.000 2.376 205 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 205 V C -0.364 175.666 176.094 -0.108 0.000 1.015 205 V CA -0.704 61.541 62.300 -0.093 0.000 0.834 205 V CB 0.969 32.747 31.823 -0.075 0.000 1.001 205 V HN 0.625 nan 8.190 nan 0.000 0.428 206 I N 3.797 124.294 120.570 -0.122 0.000 2.433 206 I HA 0.649 4.818 4.170 -0.000 0.000 0.292 206 I C 0.825 176.866 176.117 -0.127 0.000 1.001 206 I CA -0.374 60.846 61.300 -0.134 0.000 1.119 206 I CB 2.066 39.980 38.000 -0.142 0.000 1.289 206 I HN 0.677 nan 8.210 nan 0.000 0.438 207 G N 4.889 113.595 108.800 -0.157 0.000 2.451 207 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 207 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 207 G C -0.875 173.950 174.900 -0.124 0.000 1.166 207 G CA -0.334 44.675 45.100 -0.152 0.000 0.884 207 G HN 0.358 nan 8.290 nan 0.000 0.514 208 V N 0.871 120.726 119.914 -0.098 0.000 2.709 208 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 208 V C -0.358 175.702 176.094 -0.056 0.000 1.062 208 V CA -0.711 61.549 62.300 -0.067 0.000 0.901 208 V CB 1.503 33.303 31.823 -0.038 0.000 1.003 208 V HN 0.856 nan 8.190 nan 0.000 0.425 209 Q N 1.620 121.393 119.800 -0.045 0.000 2.528 209 Q HA 0.788 5.128 4.340 -0.000 0.000 0.289 209 Q C -0.512 175.504 176.000 0.027 0.000 1.091 209 Q CA -0.957 54.842 55.803 -0.006 0.000 0.797 209 Q CB 2.824 31.566 28.738 0.007 0.000 1.466 209 Q HN 0.918 nan 8.270 nan 0.000 0.436 210 A N 0.684 123.548 122.820 0.072 0.000 2.440 210 A HA 0.074 4.394 4.320 -0.000 0.000 0.251 210 A C 0.692 178.390 177.584 0.190 0.000 1.089 210 A CA 0.025 52.123 52.037 0.102 0.000 0.779 210 A CB 0.151 19.210 19.000 0.098 0.000 1.022 210 A HN 0.857 nan 8.150 nan 0.000 0.492 211 E N 1.739 122.029 120.200 0.150 0.000 2.130 211 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 211 E C 1.033 177.847 176.600 0.356 0.000 0.998 211 E CA 1.725 58.254 56.400 0.216 0.000 0.806 211 E CB -0.095 29.679 29.700 0.122 0.000 0.738 211 E HN 0.758 nan 8.360 nan 0.000 0.459 212 N N -0.003 118.835 118.700 0.230 0.000 2.381 212 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 212 N C -0.008 175.613 175.510 0.185 0.000 1.025 212 N CA 0.501 53.661 53.050 0.183 0.000 0.888 212 N CB 0.623 39.169 38.487 0.099 0.000 0.965 212 N HN 0.001 nan 8.380 nan 0.000 0.438 213 V N 0.770 120.810 119.914 0.210 0.000 2.775 213 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 213 V C -2.006 174.176 176.094 0.146 0.000 1.226 213 V CA -0.743 61.640 62.300 0.139 0.000 0.934 213 V CB 1.182 33.028 31.823 0.038 0.000 1.056 213 V HN 0.552 nan 8.190 nan 0.000 0.436 214 H N 3.330 122.542 119.070 0.236 0.000 2.927 214 H HA 0.501 5.057 4.556 -0.000 0.000 0.213 214 H C 0.793 176.096 175.328 -0.042 0.000 1.363 214 H CA -0.015 56.023 56.048 -0.017 0.000 1.369 214 H CB 0.486 30.166 29.762 -0.137 0.000 2.040 214 H HN 0.652 nan 8.280 nan 0.000 0.544 215 G N 0.862 109.677 108.800 0.024 0.000 2.476 215 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.218 215 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.218 215 G C 1.434 176.315 174.900 -0.033 0.000 1.164 215 G CA 1.349 46.449 45.100 -0.000 0.000 0.768 215 G HN 0.489 nan 8.290 nan 0.000 0.560 216 M N 1.579 121.150 119.600 -0.049 0.000 2.080 216 M HA 0.132 4.612 4.480 -0.000 0.000 0.260 216 M C 2.695 178.936 176.300 -0.098 0.000 1.068 216 M CA 1.770 57.041 55.300 -0.050 0.000 1.109 216 M CB -0.589 31.972 32.600 -0.065 0.000 1.342 216 M HN 0.235 nan 8.290 nan 0.000 0.405 217 A N -0.189 122.512 122.820 -0.197 0.000 1.883 217 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 217 A C 2.416 179.615 177.584 -0.640 0.000 1.186 217 A CA 2.365 54.066 52.037 -0.560 0.000 0.624 217 A CB -1.602 17.077 19.000 -0.534 0.000 0.822 217 A HN 0.676 nan 8.150 nan 0.000 0.444 218 A N -0.438 122.287 122.820 -0.157 0.000 1.917 218 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 218 A C 2.462 180.036 177.584 -0.016 0.000 1.182 218 A CA 2.400 54.442 52.037 0.009 0.000 0.633 218 A CB -0.958 18.095 19.000 0.088 0.000 0.819 218 A HN 0.494 nan 8.150 nan 0.000 0.448 219 S N -1.994 113.664 115.700 -0.070 0.000 2.355 219 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 219 S C 1.826 176.469 174.600 0.071 0.000 1.031 219 S CA 1.302 59.418 58.200 -0.141 0.000 0.993 219 S CB -0.604 62.368 63.200 -0.379 0.000 0.859 219 S HN 0.673 nan 8.310 nan 0.000 0.453 220 Y N 1.321 121.628 120.300 0.010 0.000 2.128 220 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 220 Y C 1.955 177.931 175.900 0.128 0.000 1.154 220 Y CA 1.694 59.853 58.100 0.099 0.000 1.149 220 Y CB -0.378 38.017 38.460 -0.107 0.000 0.976 220 Y HN 0.235 nan 8.280 nan 0.000 0.505 221 Y N -0.602 119.854 120.300 0.260 0.000 2.509 221 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 221 Y C 2.562 178.501 175.900 0.065 0.000 1.133 221 Y CA 1.111 59.294 58.100 0.139 0.000 1.283 221 Y CB -1.292 37.243 38.460 0.125 0.000 1.001 221 Y HN 0.313 nan 8.280 nan 0.000 0.555 222 T N -5.585 109.084 114.554 0.192 0.000 2.990 222 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 222 T C 1.745 176.493 174.700 0.081 0.000 1.041 222 T CA 0.466 62.635 62.100 0.114 0.000 1.010 222 T CB 0.093 69.010 68.868 0.083 0.000 1.003 222 T HN 0.332 nan 8.240 nan 0.000 0.499 223 G N 2.044 110.906 108.800 0.104 0.000 2.132 223 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 223 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 223 G C -0.262 174.720 174.900 0.137 0.000 0.989 223 G CA 0.267 45.450 45.100 0.139 0.000 0.676 223 G HN 1.070 nan 8.290 nan 0.000 0.522 224 E N -1.128 119.072 120.200 -0.001 0.000 2.423 224 E HA 0.601 4.951 4.350 -0.000 0.000 0.280 224 E C -0.428 175.939 176.600 -0.389 0.000 1.030 224 E CA -1.486 54.839 56.400 -0.124 0.000 0.812 224 E CB 0.947 30.625 29.700 -0.037 0.000 1.313 224 E HN 0.181 nan 8.360 nan 0.000 0.456 225 I N 1.734 122.048 120.570 -0.427 0.000 2.662 225 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 225 I C -0.370 175.632 176.117 -0.192 0.000 1.161 225 I CA 0.955 62.018 61.300 -0.394 0.000 1.415 225 I CB 0.419 38.277 38.000 -0.238 0.000 1.385 225 I HN 0.474 nan 8.210 nan 0.000 0.552 226 T N 3.493 117.950 114.554 -0.163 0.000 2.909 226 T HA 0.410 4.760 4.350 -0.000 0.000 0.299 226 T C -0.185 174.491 174.700 -0.040 0.000 1.073 226 T CA -0.794 61.264 62.100 -0.071 0.000 0.999 226 T CB 1.770 70.614 68.868 -0.040 0.000 1.098 226 T HN 0.639 nan 8.240 nan 0.000 0.477 227 T N 0.098 114.644 114.554 -0.013 0.000 2.875 227 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 227 T C -0.739 173.977 174.700 0.026 0.000 0.995 227 T CA -0.717 61.379 62.100 -0.006 0.000 1.060 227 T CB 1.078 69.936 68.868 -0.017 0.000 0.967 227 T HN 0.711 nan 8.240 nan 0.000 0.476 228 H N 2.160 121.166 119.070 -0.106 0.000 2.877 228 H HA 0.550 5.106 4.556 -0.000 0.000 0.347 228 H C -1.284 173.932 175.328 -0.188 0.000 1.042 228 H CA -0.781 55.164 56.048 -0.172 0.000 1.276 228 H CB 1.676 31.253 29.762 -0.308 0.000 1.681 228 H HN 0.882 nan 8.280 nan 0.000 0.521 229 R N 3.865 123.922 120.500 -0.738 0.000 2.603 229 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 229 R C -0.536 175.475 176.300 -0.483 0.000 1.185 229 R CA -0.208 55.587 56.100 -0.508 0.000 1.039 229 R CB 1.265 31.442 30.300 -0.205 0.000 1.247 229 R HN 0.679 nan 8.270 nan 0.000 0.413 230 T N 0.614 114.932 114.554 -0.393 0.000 2.866 230 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 230 T C 0.602 175.250 174.700 -0.087 0.000 1.033 230 T CA 1.104 63.095 62.100 -0.182 0.000 1.145 230 T CB 0.073 68.912 68.868 -0.049 0.000 0.866 230 T HN 0.573 nan 8.240 nan 0.000 0.434 231 T N -1.094 113.430 114.554 -0.050 0.000 2.658 231 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 231 T C -0.571 174.127 174.700 -0.003 0.000 1.551 231 T CA -0.176 61.911 62.100 -0.020 0.000 0.985 231 T CB 0.731 69.598 68.868 -0.002 0.000 1.731 231 T HN 0.276 nan 8.240 nan 0.000 0.486 232 G N 0.280 109.085 108.800 0.007 0.000 2.683 232 G HA2 0.505 4.465 3.960 -0.000 0.000 0.260 232 G HA3 0.505 4.465 3.960 -0.000 0.000 0.260 232 G C -0.295 174.622 174.900 0.029 0.000 1.238 232 G CA 0.452 45.563 45.100 0.017 0.000 0.934 232 G HN 0.800 nan 8.290 nan 0.000 0.534 233 T N -1.193 113.381 114.554 0.033 0.000 2.894 233 T HA 0.319 4.669 4.350 -0.000 0.000 0.309 233 T C 1.439 176.162 174.700 0.039 0.000 1.208 233 T CA -0.732 61.392 62.100 0.041 0.000 1.016 233 T CB 1.177 70.075 68.868 0.049 0.000 1.192 233 T HN 0.256 nan 8.240 nan 0.000 0.491 234 L N 2.113 123.361 121.223 0.041 0.000 2.129 234 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 234 L C 2.112 179.008 176.870 0.044 0.000 1.087 234 L CA 1.480 56.344 54.840 0.041 0.000 0.757 234 L CB -0.408 41.677 42.059 0.043 0.000 0.896 234 L HN 0.761 nan 8.230 nan 0.000 0.434 235 A N 0.643 123.490 122.820 0.046 0.000 3.135 235 A HA 0.012 4.332 4.320 -0.000 0.000 0.253 235 A C 1.323 178.932 177.584 0.042 0.000 1.638 235 A CA -0.109 51.956 52.037 0.047 0.000 1.295 235 A CB -0.661 18.367 19.000 0.047 0.000 1.106 235 A HN 0.489 nan 8.150 nan 0.000 0.648 236 D N 0.515 120.939 120.400 0.041 0.000 2.178 236 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 236 D C 1.536 177.856 176.300 0.033 0.000 0.980 236 D CA 1.386 55.407 54.000 0.035 0.000 0.842 236 D CB -0.529 40.293 40.800 0.037 0.000 0.948 236 D HN 0.386 nan 8.370 nan 0.000 0.472 237 G N 0.099 108.925 108.800 0.044 0.000 2.470 237 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 237 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 237 G C 1.295 176.220 174.900 0.041 0.000 1.121 237 G CA 0.767 45.898 45.100 0.050 0.000 0.766 237 G HN 0.433 nan 8.290 nan 0.000 0.553 238 C N 0.696 120.013 119.300 0.029 0.000 2.881 238 C HA 0.245 4.705 4.460 -0.000 0.000 0.290 238 C C 0.564 175.548 174.990 -0.010 0.000 1.362 238 C CA -1.315 57.705 59.018 0.004 0.000 1.757 238 C CB -0.544 27.203 27.740 0.012 0.000 2.265 238 C HN 0.353 nan 8.230 nan 0.000 0.600 239 D N 2.101 122.496 120.400 -0.008 0.000 2.545 239 D HA 0.165 4.804 4.640 -0.000 0.000 0.227 239 D C -0.447 175.818 176.300 -0.059 0.000 1.150 239 D CA 0.708 54.697 54.000 -0.018 0.000 1.046 239 D CB 0.119 40.914 40.800 -0.007 0.000 1.098 239 D HN 0.182 nan 8.370 nan 0.000 0.502 240 V N 2.803 122.675 119.914 -0.068 0.000 2.447 240 V HA 0.114 4.234 4.120 -0.000 0.000 0.292 240 V C 1.316 177.365 176.094 -0.076 0.000 1.021 240 V CA -0.467 61.770 62.300 -0.106 0.000 0.850 240 V CB 1.458 33.178 31.823 -0.171 0.000 1.005 240 V HN 0.451 nan 8.190 nan 0.000 0.426 241 S N 3.835 119.496 115.700 -0.065 0.000 2.436 241 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 241 S C 0.834 175.414 174.600 -0.032 0.000 1.014 241 S CA 0.277 58.449 58.200 -0.046 0.000 0.950 241 S CB 0.234 63.404 63.200 -0.049 0.000 0.784 241 S HN 0.665 nan 8.310 nan 0.000 0.504 242 R N 1.887 122.370 120.500 -0.029 0.000 2.538 242 R HA 0.474 4.814 4.340 -0.000 0.000 0.292 242 R C -3.154 173.136 176.300 -0.016 0.000 1.008 242 R CA -2.050 54.041 56.100 -0.015 0.000 0.896 242 R CB 1.848 32.157 30.300 0.015 0.000 1.187 242 R HN 0.156 nan 8.270 nan 0.000 0.440 243 P HA 0.178 nan 4.420 nan 0.000 0.276 243 P C -0.175 177.179 177.300 0.091 0.000 1.252 243 P CA -0.253 62.819 63.100 -0.046 0.000 0.802 243 P CB 0.839 32.526 31.700 -0.022 0.000 1.035 244 G N 1.281 110.185 108.800 0.173 0.000 2.554 244 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.238 244 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.238 244 G C 0.956 175.988 174.900 0.221 0.000 1.259 244 G CA -0.397 44.902 45.100 0.332 0.000 0.843 244 G HN 0.455 nan 8.290 nan 0.000 0.582 245 N N 0.545 119.359 118.700 0.189 0.000 2.062 245 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 245 N C 2.437 178.048 175.510 0.168 0.000 1.042 245 N CA 0.921 54.072 53.050 0.169 0.000 0.845 245 N CB -0.294 38.266 38.487 0.121 0.000 1.024 245 N HN 0.478 nan 8.380 nan 0.000 0.424 246 L N 0.951 122.254 121.223 0.133 0.000 2.046 246 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 246 L C 2.593 179.518 176.870 0.093 0.000 1.077 246 L CA 1.619 56.516 54.840 0.096 0.000 0.747 246 L CB -1.191 40.916 42.059 0.079 0.000 0.896 246 L HN 0.344 nan 8.230 nan 0.000 0.432 247 T N -2.898 111.734 114.554 0.130 0.000 2.777 247 T HA -0.285 4.065 4.350 -0.000 0.000 0.266 247 T C 1.874 176.637 174.700 0.104 0.000 1.040 247 T CA 1.219 63.380 62.100 0.103 0.000 1.141 247 T CB -0.765 68.168 68.868 0.109 0.000 0.868 247 T HN 0.327 nan 8.240 nan 0.000 0.444 248 Y N 2.538 122.862 120.300 0.040 0.000 2.165 248 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 248 Y C 2.497 178.423 175.900 0.043 0.000 1.155 248 Y CA 1.866 59.990 58.100 0.040 0.000 1.164 248 Y CB -0.694 37.789 38.460 0.038 0.000 0.978 248 Y HN 0.309 nan 8.280 nan 0.000 0.513 249 E N 0.408 120.528 120.200 -0.134 0.000 2.058 249 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 249 E C 2.019 178.511 176.600 -0.180 0.000 0.997 249 E CA 2.300 58.577 56.400 -0.205 0.000 0.801 249 E CB -0.553 29.120 29.700 -0.044 0.000 0.746 249 E HN 0.637 nan 8.360 nan 0.000 0.450 250 I N -0.649 119.866 120.570 -0.091 0.000 2.286 250 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 250 I C 2.222 178.303 176.117 -0.059 0.000 1.104 250 I CA 0.555 61.817 61.300 -0.063 0.000 1.397 250 I CB -0.146 37.837 38.000 -0.029 0.000 1.072 250 I HN 0.033 nan 8.210 nan 0.000 0.417 251 V N 1.011 120.895 119.914 -0.050 0.000 2.343 251 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 251 V C 2.643 178.766 176.094 0.049 0.000 1.051 251 V CA 2.081 64.387 62.300 0.010 0.000 1.036 251 V CB -0.793 31.059 31.823 0.050 0.000 0.654 251 V HN 0.430 nan 8.190 nan 0.000 0.451 252 R N 0.096 120.508 120.500 -0.146 0.000 2.105 252 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 252 R C 2.219 178.451 176.300 -0.113 0.000 1.135 252 R CA 2.147 58.112 56.100 -0.225 0.000 0.967 252 R CB -0.128 29.853 30.300 -0.533 0.000 0.861 252 R HN 0.551 nan 8.270 nan 0.000 0.442 253 E N -0.110 120.042 120.200 -0.079 0.000 2.140 253 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 253 E C 1.534 178.152 176.600 0.029 0.000 0.973 253 E CA 1.026 57.418 56.400 -0.014 0.000 0.829 253 E CB 0.206 29.904 29.700 -0.003 0.000 0.781 253 E HN 0.434 nan 8.360 nan 0.000 0.466 254 L N -0.476 120.763 121.223 0.027 0.000 2.672 254 L HA 0.306 4.646 4.340 -0.000 0.000 0.236 254 L C -0.126 176.762 176.870 0.030 0.000 1.092 254 L CA -0.212 54.645 54.840 0.027 0.000 0.887 254 L CB 1.204 43.266 42.059 0.005 0.000 1.168 254 L HN -0.141 nan 8.230 nan 0.000 0.502 255 V N 0.738 120.691 119.914 0.064 0.000 2.432 255 V HA 0.046 4.165 4.120 -0.000 0.000 0.275 255 V C 0.423 176.576 176.094 0.098 0.000 1.043 255 V CA -0.090 62.233 62.300 0.037 0.000 0.925 255 V CB 1.513 33.325 31.823 -0.018 0.000 0.985 255 V HN 0.167 nan 8.190 nan 0.000 0.466 256 D N 2.247 122.658 120.400 0.019 0.000 2.144 256 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 256 D C 0.361 176.714 176.300 0.089 0.000 0.978 256 D CA 1.393 55.415 54.000 0.037 0.000 0.833 256 D CB 0.242 41.010 40.800 -0.055 0.000 0.961 256 D HN 0.673 nan 8.370 nan 0.000 0.470 257 D N -1.873 118.510 120.400 -0.028 0.000 2.694 257 D HA 0.335 4.974 4.640 -0.000 0.000 0.260 257 D C -1.786 174.344 176.300 -0.283 0.000 1.250 257 D CA -0.628 53.330 54.000 -0.069 0.000 0.763 257 D CB 1.291 42.100 40.800 0.015 0.000 1.311 257 D HN -0.185 nan 8.370 nan 0.000 0.420 258 I N 1.500 121.889 120.570 -0.302 0.000 2.499 258 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 258 I C -0.135 175.958 176.117 -0.041 0.000 1.048 258 I CA -1.160 59.982 61.300 -0.263 0.000 1.062 258 I CB 1.841 39.553 38.000 -0.479 0.000 1.238 258 I HN 0.253 nan 8.210 nan 0.000 0.426 259 V N 4.856 124.743 119.914 -0.044 0.000 2.881 259 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 259 V C -0.652 175.421 176.094 -0.035 0.000 1.070 259 V CA -0.740 61.557 62.300 -0.005 0.000 0.976 259 V CB 2.081 33.906 31.823 0.004 0.000 1.038 259 V HN 0.566 nan 8.190 nan 0.000 0.446 260 L N 3.668 124.868 121.223 -0.039 0.000 2.334 260 L HA 0.852 5.192 4.340 -0.000 0.000 0.276 260 L C -0.444 176.414 176.870 -0.020 0.000 1.014 260 L CA -0.960 53.841 54.840 -0.065 0.000 0.815 260 L CB 1.974 43.940 42.059 -0.154 0.000 1.268 260 L HN 0.802 nan 8.230 nan 0.000 0.428 261 V N -0.871 119.046 119.914 0.004 0.000 2.735 261 V HA 0.691 4.810 4.120 -0.000 0.000 0.310 261 V C 0.149 176.267 176.094 0.040 0.000 1.061 261 V CA -0.695 61.620 62.300 0.024 0.000 0.913 261 V CB 1.564 33.406 31.823 0.032 0.000 1.005 261 V HN 0.855 nan 8.190 nan 0.000 0.428 262 S N 1.939 117.663 115.700 0.041 0.000 2.624 262 S HA 0.324 4.794 4.470 -0.000 0.000 0.263 262 S C 0.798 175.428 174.600 0.050 0.000 1.287 262 S CA -0.155 58.074 58.200 0.048 0.000 0.990 262 S CB 0.964 64.189 63.200 0.041 0.000 0.950 262 S HN 0.816 nan 8.310 nan 0.000 0.561 263 E N 1.010 121.241 120.200 0.051 0.000 2.085 263 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 263 E C 1.421 178.048 176.600 0.044 0.000 0.994 263 E CA 1.374 57.803 56.400 0.048 0.000 0.801 263 E CB -0.560 29.167 29.700 0.045 0.000 0.743 263 E HN 0.694 nan 8.360 nan 0.000 0.453 264 D N 0.854 121.279 120.400 0.040 0.000 2.117 264 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 264 D C 1.859 178.185 176.300 0.043 0.000 0.987 264 D CA 0.911 54.933 54.000 0.038 0.000 0.829 264 D CB -0.161 40.658 40.800 0.032 0.000 0.961 264 D HN 0.322 nan 8.370 nan 0.000 0.460 265 E N -0.040 120.187 120.200 0.046 0.000 2.077 265 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 265 E C 2.294 178.933 176.600 0.066 0.000 0.989 265 E CA 0.470 56.902 56.400 0.054 0.000 0.800 265 E CB 0.000 29.730 29.700 0.049 0.000 0.746 265 E HN 0.310 nan 8.360 nan 0.000 0.452 266 I N 0.627 121.234 120.570 0.061 0.000 2.179 266 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 266 I C 2.707 178.865 176.117 0.068 0.000 1.088 266 I CA 1.013 62.352 61.300 0.065 0.000 1.357 266 I CB -0.219 37.815 38.000 0.057 0.000 1.051 266 I HN 0.018 nan 8.210 nan 0.000 0.409 267 R N 1.115 121.649 120.500 0.057 0.000 2.083 267 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 267 R C 2.138 178.473 176.300 0.058 0.000 1.137 267 R CA 1.949 58.081 56.100 0.052 0.000 0.951 267 R CB -0.181 30.144 30.300 0.041 0.000 0.851 267 R HN 0.347 nan 8.270 nan 0.000 0.434 268 N N 0.013 118.750 118.700 0.061 0.000 2.149 268 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 268 N C 1.712 177.281 175.510 0.099 0.000 1.019 268 N CA 1.562 54.651 53.050 0.065 0.000 0.857 268 N CB -0.464 38.060 38.487 0.061 0.000 0.997 268 N HN 0.156 nan 8.380 nan 0.000 0.426 269 S N 0.375 116.152 115.700 0.129 0.000 2.355 269 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 269 S C 1.940 176.652 174.600 0.186 0.000 1.031 269 S CA 0.785 59.107 58.200 0.204 0.000 0.993 269 S CB -0.062 63.248 63.200 0.182 0.000 0.859 269 S HN 0.197 nan 8.310 nan 0.000 0.453 270 M N 0.559 120.231 119.600 0.120 0.000 2.108 270 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 270 M C 2.051 178.397 176.300 0.077 0.000 1.066 270 M CA 1.577 56.933 55.300 0.094 0.000 1.107 270 M CB -0.608 32.032 32.600 0.067 0.000 1.356 270 M HN 0.362 nan 8.290 nan 0.000 0.406 271 I N 0.098 120.703 120.570 0.060 0.000 2.142 271 I HA -0.283 3.886 4.170 -0.000 0.000 0.240 271 I C 2.755 178.874 176.117 0.003 0.000 1.078 271 I CA 1.364 62.679 61.300 0.024 0.000 1.343 271 I CB -0.630 37.378 38.000 0.014 0.000 1.046 271 I HN 0.269 nan 8.210 nan 0.000 0.405 272 A N 0.880 123.716 122.820 0.028 0.000 1.883 272 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 272 A C 2.306 179.910 177.584 0.032 0.000 1.186 272 A CA 1.687 53.697 52.037 -0.044 0.000 0.624 272 A CB -0.999 18.022 19.000 0.035 0.000 0.822 272 A HN 0.388 nan 8.150 nan 0.000 0.444 273 L N -0.936 120.412 121.223 0.208 0.000 2.046 273 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 273 L C 2.495 179.422 176.870 0.096 0.000 1.077 273 L CA 1.320 56.299 54.840 0.232 0.000 0.747 273 L CB -0.371 41.819 42.059 0.217 0.000 0.896 273 L HN 0.400 nan 8.230 nan 0.000 0.432 274 I N -1.227 119.372 120.570 0.049 0.000 2.235 274 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 274 I C 2.535 178.638 176.117 -0.023 0.000 1.085 274 I CA 1.159 62.466 61.300 0.012 0.000 1.378 274 I CB -0.163 37.844 38.000 0.012 0.000 1.076 274 I HN 0.246 nan 8.210 nan 0.000 0.415 275 Q N 0.059 119.829 119.800 -0.050 0.000 2.096 275 Q HA -0.049 4.291 4.340 -0.000 0.000 0.197 275 Q C 2.243 178.161 176.000 -0.137 0.000 0.964 275 Q CA 0.871 56.625 55.803 -0.083 0.000 0.838 275 Q CB 0.141 28.827 28.738 -0.087 0.000 0.906 275 Q HN 0.331 nan 8.270 nan 0.000 0.444 276 R N -0.107 120.255 120.500 -0.230 0.000 2.175 276 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 276 R C 1.241 177.420 176.300 -0.201 0.000 1.018 276 R CA 0.559 56.433 56.100 -0.378 0.000 1.029 276 R CB -0.336 29.353 30.300 -1.019 0.000 0.959 276 R HN 0.168 nan 8.270 nan 0.000 0.480 277 N N 0.912 119.571 118.700 -0.068 0.000 2.254 277 N HA -0.005 4.735 4.740 -0.000 0.000 0.190 277 N C -0.439 175.103 175.510 0.054 0.000 1.107 277 N CA 0.084 53.179 53.050 0.074 0.000 0.869 277 N CB 0.443 39.077 38.487 0.244 0.000 0.983 277 N HN -0.090 nan 8.380 nan 0.000 0.487 278 K N -0.012 120.392 120.400 0.006 0.000 3.071 278 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 278 K C -0.381 176.202 176.600 -0.029 0.000 1.060 278 K CA 0.459 56.739 56.287 -0.012 0.000 0.767 278 K CB -2.670 29.821 32.500 -0.015 0.000 1.241 278 K HN 0.249 nan 8.250 nan 0.000 0.486 279 V N -2.418 117.486 119.914 -0.015 0.000 2.680 279 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 279 V C 0.503 176.581 176.094 -0.028 0.000 1.052 279 V CA -1.259 60.998 62.300 -0.071 0.000 0.908 279 V CB 2.593 34.338 31.823 -0.131 0.000 1.001 279 V HN 0.069 nan 8.190 nan 0.000 0.431 280 I N 3.609 124.151 120.570 -0.047 0.000 2.396 280 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 280 I C 0.509 176.630 176.117 0.007 0.000 1.056 280 I CA 0.823 62.114 61.300 -0.013 0.000 1.365 280 I CB 0.911 38.901 38.000 -0.017 0.000 1.407 280 I HN 0.985 nan 8.210 nan 0.000 0.509 281 T N 6.248 120.822 114.554 0.034 0.000 2.876 281 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 281 T C -0.089 174.642 174.700 0.052 0.000 1.014 281 T CA -0.697 61.436 62.100 0.055 0.000 0.986 281 T CB 1.395 70.309 68.868 0.076 0.000 1.021 281 T HN 0.719 nan 8.240 nan 0.000 0.458 282 E N 2.640 122.874 120.200 0.056 0.000 2.351 282 E HA 0.445 4.795 4.350 -0.000 0.000 0.255 282 E C 1.439 178.075 176.600 0.060 0.000 1.188 282 E CA -0.420 56.012 56.400 0.054 0.000 0.940 282 E CB 0.221 29.953 29.700 0.053 0.000 1.094 282 E HN 0.647 nan 8.360 nan 0.000 0.474 283 G N 0.746 109.579 108.800 0.055 0.000 2.491 283 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 283 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 283 G C 1.540 176.475 174.900 0.060 0.000 1.180 283 G CA 1.245 46.379 45.100 0.055 0.000 0.774 283 G HN 0.653 nan 8.290 nan 0.000 0.562 284 A N 0.666 123.524 122.820 0.063 0.000 1.972 284 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 284 A C 2.662 180.291 177.584 0.075 0.000 1.169 284 A CA 1.956 54.034 52.037 0.069 0.000 0.635 284 A CB -0.891 18.158 19.000 0.083 0.000 0.810 284 A HN 0.604 nan 8.150 nan 0.000 0.446 285 G N -1.003 107.848 108.800 0.085 0.000 2.509 285 G HA2 0.120 4.080 3.960 -0.000 0.000 0.218 285 G HA3 0.120 4.080 3.960 -0.000 0.000 0.218 285 G C 1.322 176.261 174.900 0.066 0.000 1.124 285 G CA 1.040 46.193 45.100 0.089 0.000 0.776 285 G HN 0.792 nan 8.290 nan 0.000 0.547 286 A N -0.199 122.659 122.820 0.064 0.000 2.267 286 A HA 0.467 4.787 4.320 -0.000 0.000 0.213 286 A C 2.148 179.764 177.584 0.053 0.000 1.192 286 A CA -0.092 51.984 52.037 0.065 0.000 0.851 286 A CB -0.053 18.997 19.000 0.083 0.000 0.881 286 A HN 0.307 nan 8.150 nan 0.000 0.494 287 L N -0.590 120.657 121.223 0.040 0.000 2.012 287 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 287 L C 3.094 179.973 176.870 0.015 0.000 1.073 287 L CA 1.434 56.292 54.840 0.030 0.000 0.748 287 L CB -0.443 41.628 42.059 0.020 0.000 0.891 287 L HN 0.451 nan 8.230 nan 0.000 0.431 288 A N -1.152 121.662 122.820 -0.009 0.000 1.902 288 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 288 A C 2.355 179.922 177.584 -0.027 0.000 1.181 288 A CA 1.868 53.886 52.037 -0.031 0.000 0.623 288 A CB -1.218 17.747 19.000 -0.059 0.000 0.818 288 A HN 0.561 nan 8.150 nan 0.000 0.443 289 C N -1.016 118.254 119.300 -0.049 0.000 2.422 289 C HA 0.099 4.559 4.460 -0.000 0.000 0.279 289 C C 3.270 178.355 174.990 0.158 0.000 1.305 289 C CA 0.597 59.594 59.018 -0.036 0.000 1.757 289 C CB -1.336 26.290 27.740 -0.191 0.000 1.962 289 C HN 0.695 nan 8.230 nan 0.000 0.499 290 A N 0.537 123.425 122.820 0.114 0.000 1.902 290 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 290 A C 2.369 180.006 177.584 0.089 0.000 1.181 290 A CA 1.971 54.076 52.037 0.114 0.000 0.623 290 A CB -0.818 18.232 19.000 0.082 0.000 0.818 290 A HN 0.551 nan 8.150 nan 0.000 0.443 291 A N -0.179 122.677 122.820 0.061 0.000 1.902 291 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 291 A C 2.176 179.799 177.584 0.065 0.000 1.181 291 A CA 1.450 53.515 52.037 0.047 0.000 0.623 291 A CB -0.625 18.390 19.000 0.024 0.000 0.818 291 A HN 0.468 nan 8.150 nan 0.000 0.443 292 L N -0.657 120.616 121.223 0.083 0.000 1.989 292 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 292 L C 2.517 179.460 176.870 0.121 0.000 1.071 292 L CA 1.426 56.331 54.840 0.109 0.000 0.749 292 L CB -0.563 41.582 42.059 0.143 0.000 0.890 292 L HN 0.375 nan 8.230 nan 0.000 0.431 293 L N -0.521 120.799 121.223 0.162 0.000 2.291 293 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 293 L C 2.763 179.668 176.870 0.059 0.000 1.120 293 L CA 1.053 55.958 54.840 0.108 0.000 0.799 293 L CB -0.534 41.606 42.059 0.135 0.000 0.925 293 L HN 0.396 nan 8.230 nan 0.000 0.446 294 S N -0.535 115.201 115.700 0.060 0.000 2.447 294 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 294 S C 1.736 176.350 174.600 0.023 0.000 1.006 294 S CA 0.836 59.060 58.200 0.039 0.000 0.957 294 S CB 0.032 63.254 63.200 0.037 0.000 0.773 294 S HN 0.555 nan 8.310 nan 0.000 0.507 295 G N 1.282 110.095 108.800 0.022 0.000 2.213 295 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 295 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 295 G C 0.759 175.662 174.900 0.005 0.000 0.991 295 G CA 0.320 45.424 45.100 0.007 0.000 0.629 295 G HN 0.540 nan 8.290 nan 0.000 0.517 296 K N -0.175 120.235 120.400 0.017 0.000 2.504 296 K HA 0.339 4.659 4.320 -0.000 0.000 0.195 296 K C 1.570 178.193 176.600 0.038 0.000 1.036 296 K CA 0.688 56.986 56.287 0.018 0.000 0.984 296 K CB -0.030 32.481 32.500 0.020 0.000 0.788 296 K HN 0.480 nan 8.250 nan 0.000 0.488 297 L N -0.149 121.104 121.223 0.050 0.000 3.069 297 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 297 L C 0.425 177.315 176.870 0.033 0.000 1.201 297 L CA -0.228 54.678 54.840 0.109 0.000 1.015 297 L CB 0.480 42.615 42.059 0.127 0.000 1.371 297 L HN -0.049 nan 8.230 nan 0.000 0.574 298 D N 0.514 120.898 120.400 -0.026 0.000 2.182 298 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 298 D C 2.246 178.488 176.300 -0.096 0.000 0.986 298 D CA 1.746 55.719 54.000 -0.045 0.000 0.847 298 D CB 0.179 40.953 40.800 -0.043 0.000 0.942 298 D HN 0.316 nan 8.370 nan 0.000 0.467 299 S N -0.826 114.745 115.700 -0.215 0.000 2.561 299 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 299 S C 1.349 175.762 174.600 -0.312 0.000 0.977 299 S CA 0.534 58.562 58.200 -0.288 0.000 0.926 299 S CB -0.207 62.772 63.200 -0.369 0.000 0.769 299 S HN 0.334 nan 8.310 nan 0.000 0.533 300 H N 0.750 119.817 119.070 -0.004 0.000 2.750 300 H HA 0.372 4.928 4.556 -0.000 0.000 0.263 300 H C 1.911 177.238 175.328 -0.003 0.000 0.964 300 H CA 0.957 57.003 56.048 -0.004 0.000 1.205 300 H CB 0.232 29.991 29.762 -0.005 0.000 1.454 300 H HN 0.650 nan 8.280 nan 0.000 0.503 301 I N -1.720 118.906 120.570 0.094 0.000 3.939 301 I HA 0.194 4.364 4.170 -0.000 0.000 0.313 301 I C 0.275 176.412 176.117 0.033 0.000 1.274 301 I CA -0.051 61.288 61.300 0.066 0.000 1.301 301 I CB 0.220 38.258 38.000 0.063 0.000 1.105 301 I HN -0.166 nan 8.210 nan 0.000 0.427 302 Q N 3.049 122.857 119.800 0.014 0.000 2.337 302 Q HA 0.108 4.448 4.340 -0.000 0.000 0.270 302 Q C -0.224 175.779 176.000 0.006 0.000 1.002 302 Q CA 0.008 55.812 55.803 0.001 0.000 0.888 302 Q CB 0.416 29.147 28.738 -0.011 0.000 1.222 302 Q HN 0.379 nan 8.270 nan 0.000 0.400 303 N N 1.539 120.241 118.700 0.004 0.000 2.714 303 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 303 N C -0.990 174.529 175.510 0.014 0.000 1.117 303 N CA 1.123 54.177 53.050 0.006 0.000 0.719 303 N CB -0.448 38.040 38.487 0.002 0.000 1.081 303 N HN 0.515 nan 8.380 nan 0.000 0.557 304 R N 0.269 120.784 120.500 0.024 0.000 2.888 304 R HA 0.446 4.786 4.340 -0.000 0.000 0.264 304 R C 0.184 176.520 176.300 0.059 0.000 1.045 304 R CA -0.657 55.462 56.100 0.031 0.000 0.962 304 R CB 1.323 31.644 30.300 0.034 0.000 1.210 304 R HN 0.002 nan 8.270 nan 0.000 0.479 305 K N 1.075 121.515 120.400 0.066 0.000 2.263 305 K HA 0.389 4.709 4.320 -0.000 0.000 0.272 305 K C -0.756 175.906 176.600 0.104 0.000 1.033 305 K CA -0.189 56.191 56.287 0.155 0.000 0.884 305 K CB 1.646 34.206 32.500 0.099 0.000 1.107 305 K HN 0.364 nan 8.250 nan 0.000 0.460 306 T N 1.878 116.537 114.554 0.176 0.000 2.812 306 T HA 0.262 4.612 4.350 -0.000 0.000 0.282 306 T C -0.434 174.348 174.700 0.137 0.000 0.990 306 T CA -0.647 61.511 62.100 0.095 0.000 0.960 306 T CB 1.504 70.409 68.868 0.061 0.000 0.948 306 T HN 0.123 nan 8.240 nan 0.000 0.438 307 V N 2.989 122.923 119.914 0.034 0.000 2.439 307 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 307 V C 0.345 176.414 176.094 -0.042 0.000 1.039 307 V CA -0.535 61.769 62.300 0.006 0.000 0.913 307 V CB 1.678 33.459 31.823 -0.070 0.000 0.983 307 V HN 0.901 nan 8.190 nan 0.000 0.460 308 S N 5.713 121.371 115.700 -0.070 0.000 2.433 308 S HA 0.549 5.019 4.470 -0.000 0.000 0.310 308 S C -0.445 174.092 174.600 -0.106 0.000 1.097 308 S CA -0.768 57.367 58.200 -0.108 0.000 1.103 308 S CB 0.401 63.493 63.200 -0.180 0.000 0.992 308 S HN 0.465 nan 8.310 nan 0.000 0.469 309 I N 5.964 126.483 120.570 -0.086 0.000 2.436 309 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 309 I C 0.070 176.175 176.117 -0.020 0.000 1.083 309 I CA -0.456 60.806 61.300 -0.062 0.000 1.372 309 I CB 0.239 38.185 38.000 -0.089 0.000 1.408 309 I HN 0.542 nan 8.210 nan 0.000 0.516 310 I N 6.856 127.446 120.570 0.032 0.000 2.260 310 I HA 0.039 4.209 4.170 -0.000 0.000 0.297 310 I C 1.671 177.876 176.117 0.146 0.000 1.143 310 I CA 0.133 61.496 61.300 0.106 0.000 1.271 310 I CB -0.189 37.941 38.000 0.217 0.000 1.461 310 I HN 0.582 nan 8.210 nan 0.000 0.530 311 S N 3.275 119.060 115.700 0.142 0.000 2.453 311 S HA 0.152 4.622 4.470 -0.000 0.000 0.231 311 S C 0.936 175.719 174.600 0.305 0.000 1.005 311 S CA 0.309 58.662 58.200 0.256 0.000 0.949 311 S CB 0.209 63.563 63.200 0.257 0.000 0.774 311 S HN 0.664 nan 8.310 nan 0.000 0.510 312 G N -1.405 107.507 108.800 0.187 0.000 2.703 312 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 312 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 312 G C -0.216 174.741 174.900 0.094 0.000 1.451 312 G CA -0.271 44.907 45.100 0.130 0.000 0.869 312 G HN 0.403 nan 8.290 nan 0.000 0.516 313 G N -0.244 108.598 108.800 0.070 0.000 3.969 313 G HA2 0.184 4.144 3.960 -0.000 0.000 0.291 313 G HA3 0.184 4.144 3.960 -0.000 0.000 0.291 313 G C -0.036 174.887 174.900 0.039 0.000 1.016 313 G CA -0.330 44.799 45.100 0.048 0.000 0.819 313 G HN 0.380 nan 8.290 nan 0.000 0.493 314 N N 1.591 120.316 118.700 0.042 0.000 2.807 314 N HA 0.307 5.047 4.740 -0.000 0.000 0.259 314 N C -1.038 174.492 175.510 0.034 0.000 1.149 314 N CA 0.107 53.179 53.050 0.036 0.000 1.042 314 N CB 1.139 39.648 38.487 0.036 0.000 1.367 314 N HN 0.408 nan 8.380 nan 0.000 0.516 315 I N 0.028 120.616 120.570 0.029 0.000 2.656 315 I HA 0.228 4.397 4.170 -0.000 0.000 0.292 315 I C -0.982 175.147 176.117 0.020 0.000 1.144 315 I CA -0.813 60.503 61.300 0.026 0.000 1.038 315 I CB 1.864 39.881 38.000 0.029 0.000 1.244 315 I HN -0.007 nan 8.210 nan 0.000 0.420 316 D N 6.032 126.443 120.400 0.017 0.000 2.443 316 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 316 D C 0.952 177.259 176.300 0.011 0.000 1.136 316 D CA 0.028 54.035 54.000 0.012 0.000 0.879 316 D CB 1.554 42.361 40.800 0.011 0.000 1.195 316 D HN 0.476 nan 8.370 nan 0.000 0.443 317 L N 3.250 124.477 121.223 0.007 0.000 2.079 317 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 317 L C 2.303 179.176 176.870 0.005 0.000 1.081 317 L CA 1.930 56.772 54.840 0.005 0.000 0.752 317 L CB -0.786 41.274 42.059 0.001 0.000 0.896 317 L HN 0.527 nan 8.230 nan 0.000 0.433 318 S N -0.897 114.806 115.700 0.006 0.000 2.370 318 S HA -0.308 4.162 4.470 -0.000 0.000 0.226 318 S C 2.198 176.804 174.600 0.009 0.000 1.033 318 S CA 1.340 59.544 58.200 0.006 0.000 1.011 318 S CB -0.616 62.587 63.200 0.006 0.000 0.852 318 S HN 0.461 nan 8.310 nan 0.000 0.457 319 R N 1.202 121.709 120.500 0.012 0.000 2.075 319 R HA 0.119 4.459 4.340 -0.000 0.000 0.232 319 R C 2.194 178.504 176.300 0.016 0.000 1.126 319 R CA 1.460 57.569 56.100 0.015 0.000 0.963 319 R CB -1.237 29.074 30.300 0.018 0.000 0.858 319 R HN 0.341 nan 8.270 nan 0.000 0.435 320 V N 0.252 120.175 119.914 0.015 0.000 2.282 320 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 320 V C 2.131 178.233 176.094 0.012 0.000 1.057 320 V CA 2.337 64.646 62.300 0.015 0.000 1.032 320 V CB -0.581 31.249 31.823 0.012 0.000 0.645 320 V HN 0.407 nan 8.190 nan 0.000 0.447 321 S N -0.889 114.816 115.700 0.008 0.000 2.356 321 S HA -0.289 4.181 4.470 -0.000 0.000 0.223 321 S C 1.949 176.554 174.600 0.008 0.000 1.032 321 S CA 1.711 59.914 58.200 0.006 0.000 1.005 321 S CB -0.372 62.830 63.200 0.004 0.000 0.867 321 S HN 0.662 nan 8.310 nan 0.000 0.449 322 Q N 0.384 120.190 119.800 0.010 0.000 2.061 322 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 322 Q C 2.215 178.223 176.000 0.013 0.000 0.984 322 Q CA 1.480 57.289 55.803 0.011 0.000 0.846 322 Q CB -0.392 28.354 28.738 0.012 0.000 0.902 322 Q HN 0.530 nan 8.270 nan 0.000 0.421 323 I N 0.214 120.794 120.570 0.016 0.000 2.252 323 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 323 I C 2.497 178.626 176.117 0.019 0.000 1.102 323 I CA 1.598 62.910 61.300 0.020 0.000 1.385 323 I CB -0.285 37.730 38.000 0.025 0.000 1.064 323 I HN 0.342 nan 8.210 nan 0.000 0.414 324 T N -2.052 112.511 114.554 0.016 0.000 3.051 324 T HA 0.207 4.556 4.350 -0.000 0.000 0.255 324 T C 1.086 175.790 174.700 0.006 0.000 1.085 324 T CA 0.231 62.339 62.100 0.013 0.000 1.109 324 T CB -0.446 68.429 68.868 0.012 0.000 0.921 324 T HN 0.266 nan 8.240 nan 0.000 0.488 325 G N 0.000 108.803 108.800 0.005 0.000 5.446 325 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 325 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 325 G CA 0.000 45.101 45.100 0.002 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925