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 3hte_1_D DATA FIRST_RESID 64 DATA SEQUENCE LPTPHEIRNH LDDYVIGQEQ AKKVLAVAVY NHYKRLRNGD TSNGVELGKS DATA SEQUENCE NILLIGPTGS GKTLLAETLA RLLDVPFTMA DATTLTEAXY VGEDVENIIQ DATA SEQUENCE KLLQKCDYDV QKAQRGIVYI DQIDKISRKS XXXXXXXXXS GEGVQQALLK DATA SEQUENCE LIEGTXXXXX XXXXXXXXXX XXXXXDTSKI LFICGGAFAG LDKVISHRVE DATA SEQUENCE XXXXXXXXXX XXXXXXXXSE GELLAQVEPE DLIKFGLIPE FIGRLPVVAT DATA SEQUENCE LNELSEEALI QILKEPKNAL TKQYQALFNL EGVDLEFRDE ALDAIAKKAM DATA SEQUENCE ARKTGARGLR SIVEAALLDT MYDLPSMXDV EKVVIDESVI DGQSKPLLIY 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 64 L HA 0.000 nan 4.340 nan 0.000 0.249 64 L C 0.000 176.956 176.870 0.143 0.000 1.165 64 L CA 0.000 54.882 54.840 0.070 0.000 0.813 64 L CB 0.000 42.068 42.059 0.015 0.000 0.961 65 P HA 0.340 nan 4.420 nan 0.000 0.292 65 P C -0.527 176.925 177.300 0.255 0.000 1.287 65 P CA -0.415 62.796 63.100 0.186 0.000 0.800 65 P CB 1.136 32.940 31.700 0.173 0.000 0.945 66 T N 0.611 115.250 114.554 0.143 0.000 2.903 66 T HA 0.095 4.444 4.350 -0.000 0.000 0.314 66 T C -1.708 172.987 174.700 -0.008 0.000 1.078 66 T CA -1.046 61.045 62.100 -0.015 0.000 1.114 66 T CB -0.035 68.798 68.868 -0.057 0.000 0.987 66 T HN 0.144 nan 8.240 nan 0.000 0.548 67 P HA -0.155 nan 4.420 nan 0.000 0.217 67 P C 1.483 178.785 177.300 0.004 0.000 1.148 67 P CA 1.320 64.389 63.100 -0.052 0.000 0.828 67 P CB -0.123 31.502 31.700 -0.126 0.000 0.783 68 H N -0.215 118.794 119.070 -0.101 0.000 2.319 68 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 68 H C 1.867 177.149 175.328 -0.077 0.000 1.092 68 H CA 1.418 57.418 56.048 -0.079 0.000 1.302 68 H CB -0.062 29.652 29.762 -0.079 0.000 1.373 68 H HN 0.313 nan 8.280 nan 0.000 0.497 69 E N 0.437 120.680 120.200 0.071 0.000 2.072 69 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 69 E C 2.377 178.971 176.600 -0.011 0.000 0.985 69 E CA 0.711 57.104 56.400 -0.012 0.000 0.801 69 E CB 0.067 29.806 29.700 0.066 0.000 0.750 69 E HN 0.439 nan 8.360 nan 0.000 0.452 70 I N 0.995 121.612 120.570 0.078 0.000 2.226 70 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 70 I C 2.770 178.920 176.117 0.054 0.000 1.100 70 I CA 1.114 62.480 61.300 0.110 0.000 1.374 70 I CB -0.313 37.750 38.000 0.105 0.000 1.057 70 I HN 0.044 nan 8.210 nan 0.000 0.413 71 R N 1.284 121.783 120.500 -0.002 0.000 2.096 71 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 71 R C 2.255 178.531 176.300 -0.040 0.000 1.127 71 R CA 1.748 57.830 56.100 -0.029 0.000 0.968 71 R CB -0.299 29.955 30.300 -0.076 0.000 0.861 71 R HN 0.285 nan 8.270 nan 0.000 0.440 72 N N 0.396 119.038 118.700 -0.097 0.000 2.120 72 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 72 N C 1.429 176.871 175.510 -0.113 0.000 1.024 72 N CA 1.449 54.409 53.050 -0.149 0.000 0.852 72 N CB -0.283 38.051 38.487 -0.254 0.000 1.003 72 N HN 0.415 nan 8.380 nan 0.000 0.424 73 H N 0.066 119.166 119.070 0.049 0.000 2.495 73 H HA 0.083 4.639 4.556 -0.000 0.000 0.287 73 H C 1.982 177.391 175.328 0.134 0.000 1.033 73 H CA 0.369 56.471 56.048 0.089 0.000 1.307 73 H CB 0.122 29.931 29.762 0.078 0.000 1.401 73 H HN 0.249 nan 8.280 nan 0.000 0.555 74 L N 0.302 121.626 121.223 0.167 0.000 2.179 74 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 74 L C 1.797 178.736 176.870 0.114 0.000 1.096 74 L CA 0.658 55.571 54.840 0.123 0.000 0.779 74 L CB -0.049 42.038 42.059 0.048 0.000 0.922 74 L HN 0.046 nan 8.230 nan 0.000 0.443 75 D N 0.108 120.549 120.400 0.068 0.000 2.263 75 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 75 D C 1.428 177.747 176.300 0.031 0.000 0.971 75 D CA 0.979 54.998 54.000 0.031 0.000 0.867 75 D CB -0.033 40.764 40.800 -0.004 0.000 0.929 75 D HN 0.327 nan 8.370 nan 0.000 0.492 76 D N -0.912 119.527 120.400 0.065 0.000 2.249 76 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 76 D C 1.402 177.600 176.300 -0.171 0.000 0.962 76 D CA 0.617 54.590 54.000 -0.046 0.000 0.860 76 D CB -0.063 40.710 40.800 -0.045 0.000 0.955 76 D HN 0.351 nan 8.370 nan 0.000 0.505 77 Y N -0.363 119.932 120.300 -0.009 0.000 2.535 77 Y HA 0.229 4.779 4.550 -0.000 0.000 0.266 77 Y C 0.673 176.555 175.900 -0.030 0.000 1.088 77 Y CA 0.014 58.099 58.100 -0.025 0.000 1.285 77 Y CB 0.956 39.392 38.460 -0.040 0.000 1.166 77 Y HN -0.301 nan 8.280 nan 0.000 0.525 78 V N 1.656 121.638 119.914 0.114 0.000 2.604 78 V HA 0.322 4.441 4.120 -0.000 0.000 0.305 78 V C -0.361 175.746 176.094 0.023 0.000 1.043 78 V CA -1.248 61.083 62.300 0.051 0.000 0.888 78 V CB 2.442 34.286 31.823 0.036 0.000 0.995 78 V HN -0.033 nan 8.190 nan 0.000 0.429 79 I N 3.783 124.359 120.570 0.009 0.000 2.385 79 I HA 0.640 4.810 4.170 -0.000 0.000 0.294 79 I C 1.016 177.133 176.117 -0.001 0.000 0.988 79 I CA 0.499 61.798 61.300 -0.001 0.000 1.265 79 I CB 1.323 39.319 38.000 -0.006 0.000 1.388 79 I HN 0.925 nan 8.210 nan 0.000 0.480 80 G N 5.289 114.086 108.800 -0.005 0.000 2.645 80 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.239 80 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.239 80 G C -0.008 174.888 174.900 -0.007 0.000 1.331 80 G CA -0.228 44.868 45.100 -0.007 0.000 0.890 80 G HN 0.648 nan 8.290 nan 0.000 0.572 81 Q N -0.911 118.885 119.800 -0.007 0.000 2.494 81 Q HA -0.205 4.135 4.340 -0.000 0.000 0.266 81 Q C 1.914 177.906 176.000 -0.013 0.000 1.053 81 Q CA 2.118 57.916 55.803 -0.007 0.000 1.029 81 Q CB -1.725 27.011 28.738 -0.003 0.000 1.423 81 Q HN 1.239 nan 8.270 nan 0.000 0.516 82 E N 0.138 120.327 120.200 -0.018 0.000 2.114 82 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 82 E C 1.603 178.186 176.600 -0.029 0.000 1.008 82 E CA 2.008 58.392 56.400 -0.026 0.000 0.810 82 E CB -0.126 29.556 29.700 -0.030 0.000 0.739 82 E HN 0.544 nan 8.360 nan 0.000 0.456 83 Q N 1.305 121.090 119.800 -0.024 0.000 2.046 83 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 83 Q C 2.261 178.249 176.000 -0.020 0.000 0.975 83 Q CA 2.442 58.231 55.803 -0.024 0.000 0.836 83 Q CB -0.656 28.069 28.738 -0.021 0.000 0.896 83 Q HN 0.355 nan 8.270 nan 0.000 0.428 84 A N 0.534 123.345 122.820 -0.015 0.000 1.940 84 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 84 A C 1.932 179.512 177.584 -0.008 0.000 1.176 84 A CA 1.855 53.887 52.037 -0.009 0.000 0.631 84 A CB -0.472 18.526 19.000 -0.003 0.000 0.814 84 A HN 0.456 nan 8.150 nan 0.000 0.446 85 K N -0.201 120.192 120.400 -0.013 0.000 2.062 85 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 85 K C 2.480 179.068 176.600 -0.020 0.000 1.051 85 K CA 1.535 57.814 56.287 -0.014 0.000 0.941 85 K CB -0.294 32.196 32.500 -0.016 0.000 0.719 85 K HN 0.432 nan 8.250 nan 0.000 0.440 86 K N 1.332 121.713 120.400 -0.033 0.000 2.063 86 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 86 K C 2.193 178.780 176.600 -0.021 0.000 1.048 86 K CA 1.862 58.122 56.287 -0.045 0.000 0.928 86 K CB -1.268 31.198 32.500 -0.056 0.000 0.713 86 K HN 0.021 nan 8.250 nan 0.000 0.442 87 V N 1.330 121.238 119.914 -0.011 0.000 2.237 87 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 87 V C 2.582 178.688 176.094 0.018 0.000 1.046 87 V CA 1.913 64.215 62.300 0.003 0.000 1.007 87 V CB -0.522 31.301 31.823 0.001 0.000 0.638 87 V HN 0.527 nan 8.190 nan 0.000 0.445 88 L N 0.203 121.436 121.223 0.017 0.000 2.043 88 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 88 L C 2.776 179.672 176.870 0.042 0.000 1.075 88 L CA 1.710 56.566 54.840 0.027 0.000 0.752 88 L CB -0.934 41.135 42.059 0.016 0.000 0.891 88 L HN 0.391 nan 8.230 nan 0.000 0.432 89 A N -0.205 122.635 122.820 0.033 0.000 1.873 89 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 89 A C 2.337 179.977 177.584 0.094 0.000 1.193 89 A CA 2.225 54.293 52.037 0.052 0.000 0.629 89 A CB -0.936 18.071 19.000 0.011 0.000 0.826 89 A HN 0.206 nan 8.150 nan 0.000 0.447 90 V N -0.292 119.663 119.914 0.067 0.000 2.307 90 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 90 V C 3.075 179.260 176.094 0.151 0.000 1.045 90 V CA 1.916 64.275 62.300 0.100 0.000 1.024 90 V CB -1.345 30.510 31.823 0.053 0.000 0.651 90 V HN 0.637 nan 8.190 nan 0.000 0.449 91 A N -0.161 122.722 122.820 0.105 0.000 1.883 91 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 91 A C 2.405 180.068 177.584 0.133 0.000 1.186 91 A CA 2.314 54.413 52.037 0.104 0.000 0.624 91 A CB -0.766 18.273 19.000 0.065 0.000 0.822 91 A HN 0.331 nan 8.150 nan 0.000 0.444 92 V N -1.541 118.446 119.914 0.122 0.000 2.307 92 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 92 V C 2.331 178.532 176.094 0.179 0.000 1.045 92 V CA 2.057 64.434 62.300 0.128 0.000 1.024 92 V CB -1.032 30.846 31.823 0.092 0.000 0.651 92 V HN 0.713 nan 8.190 nan 0.000 0.449 93 Y N 2.020 122.366 120.300 0.075 0.000 2.081 93 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 93 Y C 2.530 178.474 175.900 0.073 0.000 1.163 93 Y CA 2.275 60.416 58.100 0.069 0.000 1.135 93 Y CB -0.340 38.154 38.460 0.057 0.000 0.970 93 Y HN 0.302 nan 8.280 nan 0.000 0.498 94 N N -0.768 118.043 118.700 0.185 0.000 2.244 94 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 94 N C 1.693 177.218 175.510 0.024 0.000 1.016 94 N CA 1.572 54.671 53.050 0.083 0.000 0.866 94 N CB -0.737 37.845 38.487 0.158 0.000 0.980 94 N HN 0.583 nan 8.380 nan 0.000 0.430 95 H N -0.287 118.777 119.070 -0.009 0.000 2.256 95 H HA -0.182 4.373 4.556 -0.000 0.000 0.299 95 H C 2.342 177.642 175.328 -0.047 0.000 1.071 95 H CA 2.855 58.898 56.048 -0.009 0.000 1.280 95 H CB -0.778 28.994 29.762 0.018 0.000 1.370 95 H HN 0.311 nan 8.280 nan 0.000 0.490 96 Y N -0.314 119.948 120.300 -0.063 0.000 2.352 96 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 96 Y C 2.610 178.392 175.900 -0.197 0.000 1.136 96 Y CA 1.846 59.862 58.100 -0.140 0.000 1.227 96 Y CB -1.586 36.849 38.460 -0.043 0.000 0.991 96 Y HN 0.622 nan 8.280 nan 0.000 0.545 97 K N 0.752 120.997 120.400 -0.259 0.000 2.211 97 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 97 K C 2.277 178.774 176.600 -0.172 0.000 1.050 97 K CA 1.696 57.815 56.287 -0.280 0.000 0.945 97 K CB -1.279 30.956 32.500 -0.443 0.000 0.732 97 K HN 0.833 nan 8.250 nan 0.000 0.451 98 R N 0.874 121.276 120.500 -0.163 0.000 2.075 98 R HA 0.277 4.617 4.340 -0.000 0.000 0.226 98 R C 2.527 178.744 176.300 -0.138 0.000 1.114 98 R CA 1.255 57.277 56.100 -0.129 0.000 0.972 98 R CB -1.027 29.199 30.300 -0.123 0.000 0.869 98 R HN 0.482 nan 8.270 nan 0.000 0.437 99 L N 0.263 121.372 121.223 -0.190 0.000 2.046 99 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 99 L C 3.412 180.223 176.870 -0.100 0.000 1.077 99 L CA 1.799 56.547 54.840 -0.154 0.000 0.747 99 L CB -0.712 41.237 42.059 -0.184 0.000 0.896 99 L HN 0.567 nan 8.230 nan 0.000 0.432 100 R N 0.476 120.916 120.500 -0.100 0.000 2.148 100 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 100 R C 1.777 178.042 176.300 -0.058 0.000 1.103 100 R CA 1.767 57.824 56.100 -0.072 0.000 0.983 100 R CB -2.179 28.075 30.300 -0.077 0.000 0.874 100 R HN 0.690 nan 8.270 nan 0.000 0.451 101 N N -0.764 117.898 118.700 -0.063 0.000 2.322 101 N HA 0.411 5.151 4.740 -0.000 0.000 0.181 101 N C 1.179 176.666 175.510 -0.039 0.000 1.088 101 N CA 1.008 54.031 53.050 -0.045 0.000 0.885 101 N CB 0.541 39.002 38.487 -0.043 0.000 1.013 101 N HN 1.443 nan 8.380 nan 0.000 0.472 102 G N 0.730 109.501 108.800 -0.048 0.000 2.788 102 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 102 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 102 G C 0.130 175.009 174.900 -0.036 0.000 1.147 102 G CA 0.338 45.415 45.100 -0.038 0.000 0.755 102 G HN 0.542 nan 8.290 nan 0.000 0.634 103 D N 0.005 120.385 120.400 -0.032 0.000 2.178 103 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 103 D C 1.420 177.712 176.300 -0.013 0.000 0.980 103 D CA 1.921 55.907 54.000 -0.023 0.000 0.842 103 D CB -0.322 40.469 40.800 -0.015 0.000 0.948 103 D HN 0.745 nan 8.370 nan 0.000 0.472 104 T N -1.144 113.403 114.554 -0.011 0.000 2.771 104 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 104 T C -0.332 174.364 174.700 -0.007 0.000 1.005 104 T CA 0.527 62.623 62.100 -0.006 0.000 0.944 104 T CB 0.033 68.898 68.868 -0.005 0.000 1.147 104 T HN 0.295 nan 8.240 nan 0.000 0.534 105 S N -0.759 114.938 115.700 -0.004 0.000 3.089 105 S HA -0.074 4.396 4.470 -0.000 0.000 0.857 105 S C -0.286 174.313 174.600 -0.001 0.000 1.012 105 S CA 0.167 58.365 58.200 -0.003 0.000 1.286 105 S CB -1.929 61.267 63.200 -0.006 0.000 0.913 105 S HN 1.279 nan 8.310 nan 0.000 0.247 106 N N 0.430 119.130 118.700 0.001 0.000 2.546 106 N HA 0.592 5.332 4.740 -0.000 0.000 0.238 106 N C 1.252 176.764 175.510 0.002 0.000 0.984 106 N CA 0.138 53.189 53.050 0.001 0.000 0.935 106 N CB 0.859 39.347 38.487 0.002 0.000 1.122 106 N HN 2.266 nan 8.380 nan 0.000 0.510 107 G N -1.358 107.443 108.800 0.002 0.000 2.184 107 G HA2 0.156 4.116 3.960 -0.000 0.000 0.264 107 G HA3 0.156 4.116 3.960 -0.000 0.000 0.264 107 G C 0.428 175.330 174.900 0.003 0.000 0.975 107 G CA 0.754 45.855 45.100 0.002 0.000 0.642 107 G HN 2.003 nan 8.290 nan 0.000 0.536 108 V N -2.057 117.859 119.914 0.003 0.000 2.925 108 V HA 0.993 5.113 4.120 -0.000 0.000 0.311 108 V C -0.209 175.887 176.094 0.004 0.000 1.104 108 V CA 0.188 62.490 62.300 0.004 0.000 0.954 108 V CB 1.708 33.535 31.823 0.006 0.000 1.022 108 V HN 1.405 nan 8.190 nan 0.000 0.427 109 E N 3.117 123.320 120.200 0.005 0.000 2.081 109 E HA 0.820 5.170 4.350 -0.000 0.000 0.281 109 E C -0.090 176.514 176.600 0.007 0.000 0.986 109 E CA 0.031 56.434 56.400 0.004 0.000 0.796 109 E CB 0.723 30.426 29.700 0.005 0.000 1.085 109 E HN 2.560 nan 8.360 nan 0.000 0.398 110 L N 1.377 122.603 121.223 0.005 0.000 2.492 110 L HA 0.713 5.053 4.340 -0.000 0.000 0.280 110 L C 1.054 177.933 176.870 0.016 0.000 1.240 110 L CA 0.147 54.993 54.840 0.010 0.000 0.831 110 L CB 0.429 42.490 42.059 0.004 0.000 1.100 110 L HN 0.973 nan 8.230 nan 0.000 0.505 111 G N 0.602 109.417 108.800 0.025 0.000 2.372 111 G HA2 0.698 4.658 3.960 -0.000 0.000 0.323 111 G HA3 0.698 4.658 3.960 -0.000 0.000 0.323 111 G C 0.183 175.116 174.900 0.055 0.000 1.152 111 G CA 0.208 45.329 45.100 0.035 0.000 0.906 111 G HN 1.449 nan 8.290 nan 0.000 0.460 112 K N 0.559 121.001 120.400 0.070 0.000 2.436 112 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 112 K C 0.716 177.391 176.600 0.126 0.000 0.999 112 K CA 0.166 56.528 56.287 0.125 0.000 0.980 112 K CB 0.427 33.016 32.500 0.147 0.000 0.919 112 K HN 1.493 nan 8.250 nan 0.000 0.484 113 S N 2.001 117.802 115.700 0.168 0.000 2.252 113 S HA 0.255 4.725 4.470 -0.000 0.000 0.187 113 S C -0.547 174.108 174.600 0.091 0.000 1.587 113 S CA -1.051 57.216 58.200 0.113 0.000 1.215 113 S CB -0.321 62.939 63.200 0.101 0.000 1.085 113 S HN 0.617 nan 8.310 nan 0.000 0.466 114 N N 2.286 121.038 118.700 0.086 0.000 2.453 114 N HA 0.351 5.091 4.740 -0.000 0.000 0.253 114 N C -0.126 175.417 175.510 0.056 0.000 1.252 114 N CA 0.009 53.106 53.050 0.079 0.000 0.917 114 N CB 0.669 39.227 38.487 0.118 0.000 1.117 114 N HN 0.591 nan 8.380 nan 0.000 0.442 115 I N 0.885 121.490 120.570 0.059 0.000 2.525 115 I HA 0.295 4.465 4.170 -0.000 0.000 0.301 115 I C -0.361 175.792 176.117 0.059 0.000 0.992 115 I CA -0.952 60.379 61.300 0.052 0.000 1.162 115 I CB 1.615 39.648 38.000 0.054 0.000 1.332 115 I HN 0.162 nan 8.210 nan 0.000 0.458 116 L N 6.743 127.987 121.223 0.034 0.000 2.345 116 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 116 L C -1.039 175.843 176.870 0.020 0.000 0.999 116 L CA -0.155 54.699 54.840 0.024 0.000 0.849 116 L CB 0.956 42.998 42.059 -0.028 0.000 1.220 116 L HN 0.458 nan 8.230 nan 0.000 0.422 117 L N 6.337 127.608 121.223 0.081 0.000 2.281 117 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 117 L C -0.467 176.453 176.870 0.085 0.000 1.074 117 L CA -0.073 54.822 54.840 0.092 0.000 0.817 117 L CB 0.901 43.066 42.059 0.176 0.000 1.168 117 L HN 0.557 nan 8.230 nan 0.000 0.434 118 I N 3.479 124.058 120.570 0.015 0.000 2.411 118 I HA 0.630 4.800 4.170 -0.000 0.000 0.284 118 I C 0.269 176.404 176.117 0.031 0.000 1.012 118 I CA -0.265 61.034 61.300 -0.002 0.000 1.119 118 I CB 1.687 39.559 38.000 -0.214 0.000 1.261 118 I HN 0.673 nan 8.210 nan 0.000 0.448 119 G N 6.012 114.865 108.800 0.089 0.000 2.601 119 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 119 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 119 G C -3.341 171.608 174.900 0.082 0.000 1.456 119 G CA -1.021 44.119 45.100 0.067 0.000 0.804 119 G HN 0.159 nan 8.290 nan 0.000 0.499 120 P HA 0.242 nan 4.420 nan 0.000 0.269 120 P C 0.375 177.709 177.300 0.057 0.000 1.217 120 P CA 0.069 63.202 63.100 0.056 0.000 0.783 120 P CB 0.327 32.052 31.700 0.041 0.000 0.898 121 T N 0.895 115.480 114.554 0.052 0.000 2.916 121 T HA 0.358 4.708 4.350 -0.000 0.000 0.303 121 T C 1.162 175.886 174.700 0.040 0.000 1.025 121 T CA 0.962 63.092 62.100 0.050 0.000 1.142 121 T CB -0.392 68.502 68.868 0.043 0.000 0.947 121 T HN 0.840 nan 8.240 nan 0.000 0.544 122 G N 2.062 110.886 108.800 0.040 0.000 2.182 122 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 122 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 122 G C 0.773 175.688 174.900 0.025 0.000 1.042 122 G CA 0.360 45.477 45.100 0.029 0.000 0.775 122 G HN 0.993 nan 8.290 nan 0.000 0.501 123 S N -2.078 113.640 115.700 0.029 0.000 2.497 123 S HA 0.503 4.973 4.470 -0.000 0.000 0.218 123 S C 1.898 176.507 174.600 0.015 0.000 1.023 123 S CA 1.230 59.445 58.200 0.024 0.000 0.913 123 S CB 0.874 64.093 63.200 0.031 0.000 0.800 123 S HN 2.209 nan 8.310 nan 0.000 0.505 124 G N 1.314 110.121 108.800 0.011 0.000 2.273 124 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.162 124 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.162 124 G C 0.758 175.638 174.900 -0.033 0.000 1.006 124 G CA 0.111 45.205 45.100 -0.010 0.000 0.704 124 G HN 0.348 nan 8.290 nan 0.000 0.487 125 K N 0.207 120.607 120.400 -0.000 0.000 2.032 125 K HA -0.165 4.155 4.320 -0.000 0.000 0.218 125 K C 2.491 178.979 176.600 -0.186 0.000 1.054 125 K CA 2.240 58.531 56.287 0.008 0.000 0.941 125 K CB -0.507 32.081 32.500 0.146 0.000 0.720 125 K HN 0.322 nan 8.250 nan 0.000 0.449 126 T N 1.961 116.367 114.554 -0.246 0.000 2.708 126 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 126 T C 1.787 176.265 174.700 -0.370 0.000 1.037 126 T CA 1.144 62.937 62.100 -0.511 0.000 1.146 126 T CB -0.275 68.462 68.868 -0.218 0.000 0.865 126 T HN 0.095 nan 8.240 nan 0.000 0.435 127 L N 1.167 122.264 121.223 -0.209 0.000 2.012 127 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 127 L C 2.200 178.935 176.870 -0.225 0.000 1.073 127 L CA 1.594 56.325 54.840 -0.181 0.000 0.748 127 L CB -0.928 41.082 42.059 -0.082 0.000 0.891 127 L HN 0.254 nan 8.230 nan 0.000 0.431 128 L N -0.636 120.482 121.223 -0.175 0.000 2.013 128 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 128 L C 2.673 179.410 176.870 -0.221 0.000 1.073 128 L CA 1.545 56.294 54.840 -0.152 0.000 0.753 128 L CB -1.035 40.973 42.059 -0.084 0.000 0.890 128 L HN 0.436 nan 8.230 nan 0.000 0.432 129 A N -0.056 122.594 122.820 -0.284 0.000 1.858 129 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 129 A C 2.145 179.358 177.584 -0.617 0.000 1.190 129 A CA 1.893 53.754 52.037 -0.294 0.000 0.617 129 A CB -0.569 18.278 19.000 -0.255 0.000 0.827 129 A HN 0.491 nan 8.150 nan 0.000 0.443 130 E N -0.829 118.855 120.200 -0.860 0.000 2.118 130 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 130 E C 2.093 178.279 176.600 -0.690 0.000 0.992 130 E CA 1.631 57.354 56.400 -1.128 0.000 0.804 130 E CB -0.386 28.890 29.700 -0.706 0.000 0.741 130 E HN 0.625 nan 8.360 nan 0.000 0.458 131 T N 2.055 116.304 114.554 -0.509 0.000 2.668 131 T HA -0.141 4.209 4.350 -0.000 0.000 0.262 131 T C 1.906 176.385 174.700 -0.368 0.000 1.045 131 T CA 1.519 63.322 62.100 -0.495 0.000 1.152 131 T CB -0.305 68.305 68.868 -0.429 0.000 0.864 131 T HN 0.146 nan 8.240 nan 0.000 0.419 132 L N 1.095 122.163 121.223 -0.258 0.000 2.353 132 L HA 0.273 4.613 4.340 -0.000 0.000 0.220 132 L C 2.410 179.194 176.870 -0.142 0.000 1.133 132 L CA 1.204 55.953 54.840 -0.150 0.000 0.798 132 L CB -1.393 40.617 42.059 -0.081 0.000 0.922 132 L HN 0.136 nan 8.230 nan 0.000 0.445 133 A N 0.299 122.988 122.820 -0.219 0.000 1.930 133 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 133 A C 2.732 180.227 177.584 -0.147 0.000 1.176 133 A CA 1.789 53.735 52.037 -0.151 0.000 0.632 133 A CB -0.659 18.225 19.000 -0.194 0.000 0.819 133 A HN 0.446 nan 8.150 nan 0.000 0.445 134 R N 0.328 120.690 120.500 -0.230 0.000 2.066 134 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 134 R C 1.924 178.130 176.300 -0.158 0.000 1.131 134 R CA 1.718 57.698 56.100 -0.200 0.000 0.955 134 R CB -1.847 28.282 30.300 -0.284 0.000 0.851 134 R HN 0.935 nan 8.270 nan 0.000 0.432 135 L N -1.160 119.959 121.223 -0.174 0.000 2.650 135 L HA 0.343 4.683 4.340 -0.000 0.000 0.235 135 L C 1.261 178.087 176.870 -0.074 0.000 1.149 135 L CA 0.932 55.690 54.840 -0.136 0.000 0.887 135 L CB 0.011 41.992 42.059 -0.131 0.000 1.021 135 L HN 0.214 nan 8.230 nan 0.000 0.441 136 L N 0.614 121.800 121.223 -0.061 0.000 3.069 136 L HA 0.174 4.514 4.340 -0.000 0.000 0.271 136 L C 0.060 176.915 176.870 -0.026 0.000 1.201 136 L CA -0.125 54.700 54.840 -0.025 0.000 1.015 136 L CB -0.084 41.972 42.059 -0.006 0.000 1.371 136 L HN 0.467 nan 8.230 nan 0.000 0.574 137 D N 0.270 120.644 120.400 -0.042 0.000 2.706 137 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 137 D C -0.420 175.869 176.300 -0.019 0.000 1.184 137 D CA 0.200 54.179 54.000 -0.034 0.000 0.628 137 D CB -1.580 39.203 40.800 -0.028 0.000 1.019 137 D HN 0.083 nan 8.370 nan 0.000 0.415 138 V N 0.977 120.883 119.914 -0.013 0.000 2.495 138 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 138 V C -1.755 174.356 176.094 0.029 0.000 1.031 138 V CA -1.587 60.717 62.300 0.006 0.000 0.871 138 V CB 1.961 33.794 31.823 0.017 0.000 0.988 138 V HN 0.099 nan 8.190 nan 0.000 0.432 139 P HA 0.028 nan 4.420 nan 0.000 0.262 139 P C -1.079 176.274 177.300 0.089 0.000 1.182 139 P CA 0.382 63.500 63.100 0.030 0.000 0.761 139 P CB 0.258 31.948 31.700 -0.016 0.000 0.795 140 F N 2.336 122.248 119.950 -0.063 0.000 2.551 140 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 140 F C -0.755 175.019 175.800 -0.044 0.000 1.089 140 F CA -0.336 57.629 58.000 -0.059 0.000 0.915 140 F CB 2.451 41.413 39.000 -0.063 0.000 1.186 140 F HN 0.273 nan 8.300 nan 0.000 0.456 141 T N 6.765 120.719 114.554 -1.000 0.000 2.933 141 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 141 T C -0.974 173.221 174.700 -0.842 0.000 1.092 141 T CA -0.625 61.051 62.100 -0.708 0.000 1.008 141 T CB 0.976 69.646 68.868 -0.329 0.000 1.102 141 T HN 0.688 nan 8.240 nan 0.000 0.469 142 M N 2.974 122.311 119.600 -0.437 0.000 2.478 142 M HA 0.808 5.288 4.480 -0.000 0.000 0.327 142 M C -0.266 175.991 176.300 -0.072 0.000 1.187 142 M CA -0.786 54.421 55.300 -0.156 0.000 1.022 142 M CB 1.948 34.583 32.600 0.058 0.000 1.629 142 M HN 0.798 nan 8.290 nan 0.000 0.461 143 A N 1.234 124.041 122.820 -0.022 0.000 2.594 143 A HA 0.622 4.942 4.320 -0.000 0.000 0.295 143 A C -2.016 175.552 177.584 -0.027 0.000 1.071 143 A CA -0.698 51.323 52.037 -0.027 0.000 0.685 143 A CB 1.709 20.687 19.000 -0.037 0.000 1.285 143 A HN 0.675 nan 8.150 nan 0.000 0.405 144 D N 0.852 121.241 120.400 -0.019 0.000 2.308 144 D HA 0.628 5.268 4.640 -0.000 0.000 0.242 144 D C 0.968 177.248 176.300 -0.033 0.000 1.059 144 D CA 0.384 54.371 54.000 -0.023 0.000 0.830 144 D CB 1.935 42.734 40.800 -0.002 0.000 1.161 144 D HN 0.604 nan 8.370 nan 0.000 0.494 145 A N 2.483 125.273 122.820 -0.049 0.000 2.067 145 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 145 A C 1.867 179.432 177.584 -0.033 0.000 1.158 145 A CA 2.039 54.049 52.037 -0.045 0.000 0.661 145 A CB -0.599 18.366 19.000 -0.057 0.000 0.801 145 A HN 0.671 nan 8.150 nan 0.000 0.452 146 T N -4.841 109.695 114.554 -0.028 0.000 3.009 146 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 146 T C 1.856 176.547 174.700 -0.015 0.000 1.063 146 T CA 1.754 63.841 62.100 -0.022 0.000 1.139 146 T CB -0.629 68.227 68.868 -0.020 0.000 0.890 146 T HN 0.236 nan 8.240 nan 0.000 0.471 147 T N 0.909 115.456 114.554 -0.012 0.000 2.867 147 T HA 0.071 4.421 4.350 -0.000 0.000 0.268 147 T C 1.501 176.196 174.700 -0.009 0.000 1.057 147 T CA 0.905 63.001 62.100 -0.008 0.000 1.136 147 T CB -0.430 68.436 68.868 -0.004 0.000 0.874 147 T HN 0.262 nan 8.240 nan 0.000 0.466 148 L N 0.774 121.989 121.223 -0.012 0.000 2.585 148 L HA 0.422 4.762 4.340 -0.000 0.000 0.226 148 L C 2.551 179.413 176.870 -0.013 0.000 1.113 148 L CA 1.575 56.409 54.840 -0.011 0.000 0.876 148 L CB -1.066 40.986 42.059 -0.012 0.000 1.072 148 L HN 0.351 nan 8.230 nan 0.000 0.468 149 T N -0.846 113.699 114.554 -0.016 0.000 2.720 149 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 149 T C 0.898 175.590 174.700 -0.014 0.000 1.037 149 T CA 1.981 64.071 62.100 -0.017 0.000 1.144 149 T CB -0.623 68.233 68.868 -0.020 0.000 0.864 149 T HN 0.414 nan 8.240 nan 0.000 0.444 150 E N -0.401 119.792 120.200 -0.012 0.000 2.224 150 E HA 0.812 5.162 4.350 -0.000 0.000 0.265 150 E C -0.507 176.089 176.600 -0.008 0.000 0.878 150 E CA -0.508 55.885 56.400 -0.010 0.000 0.759 150 E CB 1.347 31.041 29.700 -0.011 0.000 1.164 150 E HN 1.333 nan 8.360 nan 0.000 0.414 154 V N -0.165 119.747 119.914 -0.003 0.000 0.690 154 V HA -0.174 3.946 4.120 -0.000 0.000 0.092 154 V C 2.197 178.288 176.094 -0.005 0.000 0.780 154 V CA 3.112 65.409 62.300 -0.005 0.000 3.099 154 V CB -1.683 30.137 31.823 -0.005 0.000 0.189 154 V HN 2.042 nan 8.190 nan 0.000 0.086 155 G N -0.885 107.912 108.800 -0.005 0.000 2.509 155 G HA2 0.294 4.254 3.960 -0.000 0.000 0.218 155 G HA3 0.294 4.254 3.960 -0.000 0.000 0.218 155 G C 1.323 176.222 174.900 -0.001 0.000 1.124 155 G CA 2.612 47.709 45.100 -0.005 0.000 0.776 155 G HN 2.280 nan 8.290 nan 0.000 0.547 156 E N 1.089 121.289 120.200 0.000 0.000 2.160 156 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 156 E C 1.990 178.593 176.600 0.005 0.000 0.991 156 E CA 1.560 57.961 56.400 0.003 0.000 0.810 156 E CB -0.603 29.098 29.700 0.002 0.000 0.742 156 E HN 0.443 nan 8.360 nan 0.000 0.466 157 D N 0.248 120.650 120.400 0.003 0.000 2.144 157 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 157 D C 2.181 178.485 176.300 0.007 0.000 0.984 157 D CA 2.220 56.222 54.000 0.004 0.000 0.834 157 D CB -0.231 40.570 40.800 0.001 0.000 0.955 157 D HN 0.511 nan 8.370 nan 0.000 0.465 158 V N -0.678 119.240 119.914 0.007 0.000 2.568 158 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 158 V C 2.177 178.287 176.094 0.026 0.000 1.072 158 V CA 2.697 65.005 62.300 0.014 0.000 1.084 158 V CB -1.471 30.358 31.823 0.009 0.000 0.676 158 V HN 0.267 nan 8.190 nan 0.000 0.469 159 E N 0.838 121.052 120.200 0.022 0.000 2.274 159 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 159 E C 1.973 178.587 176.600 0.024 0.000 0.996 159 E CA 1.701 58.118 56.400 0.028 0.000 0.840 159 E CB -1.801 27.913 29.700 0.022 0.000 0.772 159 E HN 1.018 nan 8.360 nan 0.000 0.491 160 N N 1.114 119.825 118.700 0.017 0.000 2.309 160 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 160 N C 2.152 177.666 175.510 0.007 0.000 1.018 160 N CA 1.447 54.505 53.050 0.013 0.000 0.876 160 N CB -0.809 37.684 38.487 0.010 0.000 0.972 160 N HN 0.852 nan 8.380 nan 0.000 0.434 161 I N -2.721 117.853 120.570 0.007 0.000 2.756 161 I HA -0.029 4.141 4.170 -0.000 0.000 0.262 161 I C 1.787 177.895 176.117 -0.015 0.000 1.225 161 I CA 1.028 62.323 61.300 -0.008 0.000 1.472 161 I CB -0.218 37.783 38.000 0.001 0.000 1.094 161 I HN 0.289 nan 8.210 nan 0.000 0.454 162 I N 1.594 122.168 120.570 0.007 0.000 2.480 162 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 162 I C 3.263 179.382 176.117 0.003 0.000 1.124 162 I CA 1.298 62.602 61.300 0.005 0.000 1.444 162 I CB -0.812 37.206 38.000 0.029 0.000 1.098 162 I HN 0.409 nan 8.210 nan 0.000 0.428 163 Q N 1.495 121.303 119.800 0.014 0.000 2.172 163 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 163 Q C 2.469 178.476 176.000 0.011 0.000 0.964 163 Q CA 1.906 57.725 55.803 0.027 0.000 0.855 163 Q CB -1.009 27.751 28.738 0.036 0.000 0.918 163 Q HN 0.617 nan 8.270 nan 0.000 0.444 164 K N 0.210 120.605 120.400 -0.009 0.000 2.148 164 K HA 0.229 4.548 4.320 -0.000 0.000 0.204 164 K C 2.119 178.685 176.600 -0.056 0.000 1.050 164 K CA 1.390 57.660 56.287 -0.029 0.000 0.942 164 K CB -0.601 31.878 32.500 -0.036 0.000 0.724 164 K HN 0.492 nan 8.250 nan 0.000 0.446 165 L N 0.162 121.348 121.223 -0.062 0.000 2.109 165 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 165 L C 2.304 179.130 176.870 -0.072 0.000 1.086 165 L CA 1.202 55.993 54.840 -0.082 0.000 0.760 165 L CB -0.164 41.840 42.059 -0.091 0.000 0.910 165 L HN 0.359 nan 8.230 nan 0.000 0.437 166 L N -0.692 120.504 121.223 -0.045 0.000 2.141 166 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 166 L C 3.036 179.817 176.870 -0.148 0.000 1.094 166 L CA 1.449 56.264 54.840 -0.041 0.000 0.763 166 L CB -1.048 41.038 42.059 0.045 0.000 0.908 166 L HN 0.477 nan 8.230 nan 0.000 0.437 167 Q N 0.642 120.365 119.800 -0.128 0.000 2.020 167 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 167 Q C 2.473 178.307 176.000 -0.277 0.000 0.982 167 Q CA 2.320 57.986 55.803 -0.227 0.000 0.838 167 Q CB -1.113 27.582 28.738 -0.071 0.000 0.899 167 Q HN 0.547 nan 8.270 nan 0.000 0.423 168 K N -0.372 119.934 120.400 -0.157 0.000 2.515 168 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 168 K C 2.079 178.599 176.600 -0.134 0.000 1.038 168 K CA 1.113 57.327 56.287 -0.122 0.000 0.967 168 K CB -1.395 31.065 32.500 -0.066 0.000 0.780 168 K HN 0.798 nan 8.250 nan 0.000 0.483 169 C N 0.854 120.052 119.300 -0.169 0.000 2.791 169 C HA 0.171 4.631 4.460 -0.000 0.000 0.270 169 C C -0.347 174.531 174.990 -0.185 0.000 1.257 169 C CA 0.580 59.517 59.018 -0.135 0.000 1.699 169 C CB -0.892 26.793 27.740 -0.091 0.000 1.904 169 C HN 0.760 nan 8.230 nan 0.000 0.603 170 D N -0.783 119.396 120.400 -0.369 0.000 3.068 170 D HA -0.245 4.394 4.640 -0.000 0.000 0.218 170 D C 0.405 176.500 176.300 -0.342 0.000 1.145 170 D CA 1.359 55.086 54.000 -0.455 0.000 0.896 170 D CB -2.202 38.507 40.800 -0.151 0.000 1.105 170 D HN 0.757 nan 8.370 nan 0.000 0.423 171 Y N -2.890 117.409 120.300 -0.002 0.000 4.798 171 Y HA -0.298 4.252 4.550 -0.000 0.000 0.237 171 Y C 0.652 176.551 175.900 -0.002 0.000 1.017 171 Y CA 0.650 58.748 58.100 -0.002 0.000 2.010 171 Y CB -1.738 36.722 38.460 -0.001 0.000 1.582 171 Y HN 0.219 nan 8.280 nan 0.000 0.621 172 D N 0.769 121.211 120.400 0.069 0.000 2.316 172 D HA 0.356 4.996 4.640 -0.000 0.000 0.245 172 D C 1.000 177.318 176.300 0.031 0.000 1.171 172 D CA 0.101 54.130 54.000 0.049 0.000 0.856 172 D CB 1.607 42.420 40.800 0.022 0.000 1.090 172 D HN 0.012 nan 8.370 nan 0.000 0.476 173 V N 4.389 124.325 119.914 0.036 0.000 2.407 173 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 173 V C 2.421 178.524 176.094 0.014 0.000 1.055 173 V CA 2.327 64.643 62.300 0.026 0.000 1.049 173 V CB -0.778 31.061 31.823 0.027 0.000 0.662 173 V HN 0.704 nan 8.190 nan 0.000 0.455 174 Q N 0.645 120.451 119.800 0.011 0.000 2.046 174 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 174 Q C 2.171 178.170 176.000 -0.001 0.000 0.975 174 Q CA 1.718 57.523 55.803 0.004 0.000 0.836 174 Q CB -0.483 28.256 28.738 0.003 0.000 0.896 174 Q HN 0.476 nan 8.270 nan 0.000 0.428 175 K N 0.599 120.997 120.400 -0.003 0.000 2.147 175 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 175 K C 2.234 178.826 176.600 -0.012 0.000 1.049 175 K CA 1.100 57.382 56.287 -0.009 0.000 0.936 175 K CB -0.234 32.257 32.500 -0.015 0.000 0.722 175 K HN 0.377 nan 8.250 nan 0.000 0.446 176 A N 1.344 124.157 122.820 -0.012 0.000 1.933 176 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 176 A C 2.366 179.940 177.584 -0.016 0.000 1.175 176 A CA 2.147 54.173 52.037 -0.019 0.000 0.628 176 A CB -1.012 17.982 19.000 -0.009 0.000 0.814 176 A HN 0.429 nan 8.150 nan 0.000 0.444 177 Q N -1.343 118.455 119.800 -0.003 0.000 2.226 177 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 177 Q C 2.270 178.277 176.000 0.012 0.000 0.975 177 Q CA 2.549 58.356 55.803 0.006 0.000 0.866 177 Q CB -1.330 27.412 28.738 0.007 0.000 0.915 177 Q HN 0.910 nan 8.270 nan 0.000 0.440 178 R N 0.475 120.979 120.500 0.006 0.000 2.193 178 R HA 0.360 4.700 4.340 -0.000 0.000 0.213 178 R C 1.779 178.094 176.300 0.025 0.000 1.055 178 R CA 0.784 56.897 56.100 0.021 0.000 0.995 178 R CB -1.304 29.001 30.300 0.008 0.000 0.893 178 R HN 0.841 nan 8.270 nan 0.000 0.459 179 G N 0.042 108.836 108.800 -0.010 0.000 2.647 179 G HA2 0.391 4.350 3.960 -0.000 0.000 0.234 179 G HA3 0.391 4.350 3.960 -0.000 0.000 0.234 179 G C -0.079 174.781 174.900 -0.066 0.000 1.252 179 G CA -0.116 44.964 45.100 -0.034 0.000 0.846 179 G HN 0.475 nan 8.290 nan 0.000 0.589 180 I N -0.122 120.424 120.570 -0.039 0.000 2.474 180 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 180 I C -0.513 175.514 176.117 -0.151 0.000 1.005 180 I CA -0.878 60.393 61.300 -0.049 0.000 1.113 180 I CB 2.383 40.466 38.000 0.140 0.000 1.289 180 I HN 0.076 nan 8.210 nan 0.000 0.436 181 V N 5.862 125.623 119.914 -0.254 0.000 2.483 181 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 181 V C -1.150 174.915 176.094 -0.048 0.000 1.027 181 V CA -0.734 61.396 62.300 -0.283 0.000 0.855 181 V CB 1.590 33.152 31.823 -0.435 0.000 0.995 181 V HN 0.508 nan 8.190 nan 0.000 0.424 182 Y N 6.223 126.423 120.300 -0.167 0.000 2.342 182 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 182 Y C -0.376 175.530 175.900 0.010 0.000 0.965 182 Y CA -1.028 57.081 58.100 0.016 0.000 1.159 182 Y CB 0.964 39.532 38.460 0.181 0.000 1.157 182 Y HN 0.458 nan 8.280 nan 0.000 0.486 183 I N 6.210 126.501 120.570 -0.464 0.000 2.312 183 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 183 I C -0.231 175.505 176.117 -0.635 0.000 1.008 183 I CA -0.450 60.619 61.300 -0.385 0.000 1.226 183 I CB 1.000 38.910 38.000 -0.149 0.000 1.371 183 I HN 0.636 nan 8.210 nan 0.000 0.468 184 D N 5.113 125.253 120.400 -0.433 0.000 2.229 184 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 184 D C 0.041 176.269 176.300 -0.120 0.000 1.027 184 D CA 0.142 53.980 54.000 -0.269 0.000 0.923 184 D CB 1.149 41.958 40.800 0.016 0.000 1.174 184 D HN 0.464 nan 8.370 nan 0.000 0.443 185 Q N 1.332 121.086 119.800 -0.075 0.000 2.478 185 Q HA -0.186 4.154 4.340 -0.000 0.000 0.286 185 Q C 0.950 176.886 176.000 -0.107 0.000 1.299 185 Q CA 0.095 55.851 55.803 -0.078 0.000 0.826 185 Q CB -1.162 27.549 28.738 -0.046 0.000 1.199 185 Q HN 0.633 nan 8.270 nan 0.000 0.451 186 I N 0.592 121.094 120.570 -0.113 0.000 2.676 186 I HA -0.183 3.987 4.170 -0.000 0.000 0.259 186 I C 2.067 178.096 176.117 -0.146 0.000 1.194 186 I CA 1.468 62.719 61.300 -0.081 0.000 1.473 186 I CB -0.238 37.759 38.000 -0.005 0.000 1.096 186 I HN 0.444 nan 8.210 nan 0.000 0.443 187 D N 1.680 121.827 120.400 -0.422 0.000 2.264 187 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 187 D C 1.919 178.131 176.300 -0.147 0.000 0.966 187 D CA 1.429 55.047 54.000 -0.637 0.000 0.864 187 D CB -0.269 39.662 40.800 -1.448 0.000 0.933 187 D HN 0.250 nan 8.370 nan 0.000 0.499 188 K N 1.559 121.881 120.400 -0.130 0.000 2.228 188 K HA 0.145 4.465 4.320 -0.000 0.000 0.202 188 K C 2.336 178.906 176.600 -0.050 0.000 1.051 188 K CA 0.939 57.184 56.287 -0.071 0.000 0.960 188 K CB -1.103 31.360 32.500 -0.062 0.000 0.743 188 K HN 0.577 nan 8.250 nan 0.000 0.458 189 I N -0.282 120.264 120.570 -0.040 0.000 2.676 189 I HA -0.006 4.164 4.170 -0.000 0.000 0.259 189 I C 1.079 177.186 176.117 -0.015 0.000 1.194 189 I CA 0.445 61.730 61.300 -0.025 0.000 1.473 189 I CB -0.471 37.518 38.000 -0.018 0.000 1.096 189 I HN 0.186 nan 8.210 nan 0.000 0.443 190 S N 2.063 117.764 115.700 0.001 0.000 2.531 190 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 190 S C 0.623 175.182 174.600 -0.068 0.000 1.305 190 S CA -0.374 57.827 58.200 0.001 0.000 1.058 190 S CB 0.640 63.888 63.200 0.079 0.000 0.899 190 S HN 0.651 nan 8.310 nan 0.000 0.493 191 R N 1.295 121.759 120.500 -0.061 0.000 2.623 191 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 191 R C 1.554 177.780 176.300 -0.123 0.000 1.043 191 R CA 0.355 56.410 56.100 -0.075 0.000 1.083 191 R CB -1.350 28.919 30.300 -0.051 0.000 0.974 191 R HN 1.115 nan 8.270 nan 0.000 0.436 192 K N 1.550 121.878 120.400 -0.120 0.000 2.097 192 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 192 K C 1.950 178.478 176.600 -0.120 0.000 1.049 192 K CA 1.871 58.072 56.287 -0.144 0.000 0.933 192 K CB -1.123 31.314 32.500 -0.106 0.000 0.717 192 K HN 1.476 nan 8.250 nan 0.000 0.442 204 G N 2.120 110.909 108.800 -0.018 0.000 2.394 204 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 204 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 204 G C 1.254 176.145 174.900 -0.014 0.000 1.165 204 G CA 1.171 46.261 45.100 -0.018 0.000 0.784 204 G HN 0.492 nan 8.290 nan 0.000 0.535 205 E N 1.369 121.561 120.200 -0.012 0.000 2.077 205 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 205 E C 2.700 179.295 176.600 -0.009 0.000 0.989 205 E CA 1.320 57.715 56.400 -0.007 0.000 0.800 205 E CB -0.803 28.893 29.700 -0.007 0.000 0.746 205 E HN 0.277 nan 8.360 nan 0.000 0.452 206 G N 0.791 109.584 108.800 -0.011 0.000 2.469 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 206 G C 1.797 176.689 174.900 -0.014 0.000 1.136 206 G CA 1.133 46.226 45.100 -0.012 0.000 0.759 206 G HN 0.260 nan 8.290 nan 0.000 0.562 207 V N 0.571 120.476 119.914 -0.015 0.000 2.358 207 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 207 V C 2.878 178.959 176.094 -0.021 0.000 1.047 207 V CA 2.146 64.435 62.300 -0.017 0.000 1.035 207 V CB -0.633 31.180 31.823 -0.017 0.000 0.658 207 V HN 0.467 nan 8.190 nan 0.000 0.452 208 Q N 0.007 119.797 119.800 -0.016 0.000 2.135 208 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 208 Q C 2.487 178.471 176.000 -0.027 0.000 0.981 208 Q CA 2.307 58.100 55.803 -0.017 0.000 0.856 208 Q CB -0.396 28.342 28.738 -0.001 0.000 0.902 208 Q HN 0.839 nan 8.270 nan 0.000 0.425 209 Q N 0.540 120.326 119.800 -0.023 0.000 2.137 209 Q HA 0.118 4.458 4.340 -0.000 0.000 0.198 209 Q C 2.138 178.118 176.000 -0.033 0.000 0.960 209 Q CA 1.218 57.006 55.803 -0.026 0.000 0.847 209 Q CB -0.658 28.069 28.738 -0.018 0.000 0.915 209 Q HN 0.506 nan 8.270 nan 0.000 0.448 210 A N 0.315 123.118 122.820 -0.029 0.000 1.902 210 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 210 A C 2.287 179.845 177.584 -0.043 0.000 1.181 210 A CA 1.679 53.698 52.037 -0.029 0.000 0.623 210 A CB -0.409 18.579 19.000 -0.021 0.000 0.818 210 A HN 0.683 nan 8.150 nan 0.000 0.443 211 L N -1.036 120.157 121.223 -0.051 0.000 2.291 211 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 211 L C 2.002 178.792 176.870 -0.132 0.000 1.120 211 L CA 1.167 55.960 54.840 -0.078 0.000 0.799 211 L CB -0.443 41.577 42.059 -0.065 0.000 0.925 211 L HN 0.317 nan 8.230 nan 0.000 0.446 212 L N 0.245 121.407 121.223 -0.102 0.000 2.109 212 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 212 L C 2.753 179.550 176.870 -0.121 0.000 1.086 212 L CA 2.356 57.127 54.840 -0.115 0.000 0.760 212 L CB -1.159 40.858 42.059 -0.070 0.000 0.910 212 L HN 0.291 nan 8.230 nan 0.000 0.437 213 K N -0.397 119.952 120.400 -0.085 0.000 2.103 213 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 213 K C 2.046 178.595 176.600 -0.084 0.000 1.048 213 K CA 1.931 58.179 56.287 -0.066 0.000 0.930 213 K CB -1.260 31.217 32.500 -0.038 0.000 0.716 213 K HN 0.496 nan 8.250 nan 0.000 0.444 214 L N -0.167 120.985 121.223 -0.119 0.000 1.976 214 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 214 L C 2.722 179.409 176.870 -0.305 0.000 1.071 214 L CA 1.668 56.426 54.840 -0.137 0.000 0.746 214 L CB -0.451 41.528 42.059 -0.133 0.000 0.890 214 L HN 0.346 nan 8.230 nan 0.000 0.432 215 I N -0.295 119.924 120.570 -0.585 0.000 2.181 215 I HA -0.377 3.793 4.170 -0.000 0.000 0.247 215 I C 2.545 178.510 176.117 -0.254 0.000 1.081 215 I CA 1.554 62.415 61.300 -0.731 0.000 1.340 215 I CB -0.264 37.434 38.000 -0.503 0.000 1.036 215 I HN 0.364 nan 8.210 nan 0.000 0.417 216 E N 0.736 120.852 120.200 -0.139 0.000 2.005 216 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 216 E C 0.676 177.282 176.600 0.010 0.000 0.987 216 E CA 1.348 57.723 56.400 -0.041 0.000 0.814 216 E CB -0.066 29.613 29.700 -0.035 0.000 0.772 216 E HN 0.448 nan 8.360 nan 0.000 0.453 217 G N -1.822 106.983 108.800 0.008 0.000 2.312 217 G HA2 0.363 4.323 3.960 -0.000 0.000 0.347 217 G HA3 0.363 4.323 3.960 -0.000 0.000 0.347 217 G C -0.655 174.262 174.900 0.028 0.000 1.564 217 G CA -0.398 44.728 45.100 0.043 0.000 0.981 217 G HN 0.526 nan 8.290 nan 0.000 0.678 240 T N -1.041 113.580 114.554 0.112 0.000 3.160 240 T HA 0.004 4.353 4.350 -0.000 0.000 0.257 240 T C 1.324 176.184 174.700 0.266 0.000 1.147 240 T CA 0.947 63.168 62.100 0.201 0.000 1.064 240 T CB -0.124 68.906 68.868 0.271 0.000 0.949 240 T HN 0.248 nan 8.240 nan 0.000 0.526 241 S N 1.842 117.641 115.700 0.165 0.000 2.348 241 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 241 S C 2.694 177.399 174.600 0.174 0.000 1.033 241 S CA 1.533 59.828 58.200 0.159 0.000 1.010 241 S CB -0.716 62.536 63.200 0.087 0.000 0.891 241 S HN 0.850 nan 8.310 nan 0.000 0.442 242 K N 1.935 122.401 120.400 0.111 0.000 2.103 242 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 242 K C 1.087 177.779 176.600 0.152 0.000 1.048 242 K CA 1.386 57.716 56.287 0.071 0.000 0.930 242 K CB -1.414 31.100 32.500 0.025 0.000 0.716 242 K HN 0.751 nan 8.250 nan 0.000 0.444 243 I N -1.349 119.298 120.570 0.129 0.000 2.634 243 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 243 I C 0.152 176.261 176.117 -0.013 0.000 1.124 243 I CA -0.958 60.358 61.300 0.026 0.000 1.417 243 I CB 0.767 38.657 38.000 -0.184 0.000 1.396 243 I HN 0.143 nan 8.210 nan 0.000 0.571 244 L N 6.739 127.870 121.223 -0.153 0.000 2.331 244 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 244 L C -1.193 175.454 176.870 -0.372 0.000 1.106 244 L CA 0.402 54.999 54.840 -0.405 0.000 0.824 244 L CB 0.493 42.150 42.059 -0.669 0.000 1.142 244 L HN 0.491 nan 8.230 nan 0.000 0.443 245 F N 5.953 125.848 119.950 -0.091 0.000 2.426 245 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 245 F C -0.014 175.779 175.800 -0.012 0.000 1.124 245 F CA -0.385 57.596 58.000 -0.032 0.000 1.008 245 F CB 1.150 40.137 39.000 -0.023 0.000 1.139 245 F HN 0.250 nan 8.300 nan 0.000 0.452 246 I N 3.365 124.041 120.570 0.177 0.000 2.406 246 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 246 I C -1.092 175.091 176.117 0.110 0.000 0.999 246 I CA -0.531 60.880 61.300 0.184 0.000 1.124 246 I CB 1.595 39.764 38.000 0.282 0.000 1.289 246 I HN 0.478 nan 8.210 nan 0.000 0.441 247 C N 4.966 124.303 119.300 0.061 0.000 2.316 247 C HA 0.677 5.137 4.460 -0.000 0.000 0.324 247 C C 0.781 175.771 174.990 -0.000 0.000 1.226 247 C CA -0.723 58.261 59.018 -0.057 0.000 1.450 247 C CB 0.265 28.007 27.740 0.004 0.000 2.123 247 C HN 0.940 nan 8.230 nan 0.000 0.454 248 G N 1.635 110.359 108.800 -0.126 0.000 2.412 248 G HA2 0.785 4.745 3.960 -0.000 0.000 0.318 248 G HA3 0.785 4.745 3.960 -0.000 0.000 0.318 248 G C -0.297 174.666 174.900 0.105 0.000 1.146 248 G CA -0.287 44.886 45.100 0.121 0.000 0.882 248 G HN 1.187 nan 8.290 nan 0.000 0.501 249 G N -1.573 107.354 108.800 0.210 0.000 2.616 249 G HA2 0.619 4.579 3.960 -0.000 0.000 0.294 249 G HA3 0.619 4.579 3.960 -0.000 0.000 0.294 249 G C 0.295 175.328 174.900 0.222 0.000 1.489 249 G CA 0.442 45.617 45.100 0.126 0.000 0.836 249 G HN 1.129 nan 8.290 nan 0.000 0.527 250 A N 0.575 123.435 122.820 0.067 0.000 1.898 250 A HA 0.485 4.805 4.320 -0.000 0.000 0.214 250 A C 1.038 178.735 177.584 0.189 0.000 1.183 250 A CA 1.011 53.114 52.037 0.109 0.000 0.622 250 A CB -0.683 18.349 19.000 0.053 0.000 0.824 250 A HN 1.541 nan 8.150 nan 0.000 0.444 251 F N -1.754 118.159 119.950 -0.061 0.000 2.797 251 F HA -0.269 4.258 4.527 -0.000 0.000 0.273 251 F C 1.538 177.320 175.800 -0.031 0.000 1.020 251 F CA 0.120 57.997 58.000 -0.205 0.000 0.961 251 F CB -1.597 37.127 39.000 -0.459 0.000 1.020 251 F HN 0.310 nan 8.300 nan 0.000 0.840 252 A N 0.892 123.831 122.820 0.199 0.000 1.933 252 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 252 A C 2.382 180.102 177.584 0.227 0.000 1.175 252 A CA 1.797 53.938 52.037 0.173 0.000 0.628 252 A CB -0.744 18.331 19.000 0.125 0.000 0.814 252 A HN 0.817 nan 8.150 nan 0.000 0.444 253 G N -0.712 108.337 108.800 0.414 0.000 2.494 253 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 253 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 253 G C 1.378 176.541 174.900 0.439 0.000 1.140 253 G CA 0.813 46.159 45.100 0.411 0.000 0.801 253 G HN 0.450 nan 8.290 nan 0.000 0.536 254 L N 1.482 122.966 121.223 0.434 0.000 2.081 254 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 254 L C 2.180 179.111 176.870 0.101 0.000 1.080 254 L CA 2.540 57.478 54.840 0.164 0.000 0.754 254 L CB -0.554 41.393 42.059 -0.186 0.000 0.893 254 L HN 0.262 nan 8.230 nan 0.000 0.433 255 D N -0.377 120.078 120.400 0.092 0.000 2.158 255 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 255 D C 2.122 178.460 176.300 0.063 0.000 0.995 255 D CA 2.210 56.245 54.000 0.058 0.000 0.846 255 D CB 0.119 40.953 40.800 0.058 0.000 0.941 255 D HN 0.433 nan 8.370 nan 0.000 0.456 256 K N 0.295 120.749 120.400 0.091 0.000 2.076 256 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 256 K C 2.399 179.042 176.600 0.072 0.000 1.051 256 K CA 1.160 57.492 56.287 0.074 0.000 0.949 256 K CB -1.294 31.253 32.500 0.078 0.000 0.726 256 K HN 0.150 nan 8.250 nan 0.000 0.443 257 V N 0.877 120.852 119.914 0.102 0.000 2.515 257 V HA -0.136 3.983 4.120 -0.000 0.000 0.250 257 V C 2.230 178.360 176.094 0.060 0.000 1.058 257 V CA 1.664 64.018 62.300 0.091 0.000 1.064 257 V CB -0.356 31.551 31.823 0.140 0.000 0.675 257 V HN 0.570 nan 8.190 nan 0.000 0.461 258 I N -0.047 120.551 120.570 0.048 0.000 2.226 258 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 258 I C 2.557 178.686 176.117 0.020 0.000 1.100 258 I CA 1.804 63.117 61.300 0.022 0.000 1.374 258 I CB -0.511 37.491 38.000 0.003 0.000 1.057 258 I HN 0.285 nan 8.210 nan 0.000 0.413 259 S N -0.381 115.334 115.700 0.025 0.000 2.399 259 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 259 S C 2.283 176.895 174.600 0.020 0.000 1.022 259 S CA 1.636 59.849 58.200 0.020 0.000 0.983 259 S CB -0.930 62.283 63.200 0.023 0.000 0.803 259 S HN 0.742 nan 8.310 nan 0.000 0.480 260 H N 0.775 119.860 119.070 0.026 0.000 2.343 260 H HA 0.235 4.791 4.556 -0.000 0.000 0.303 260 H C 2.484 177.824 175.328 0.020 0.000 1.068 260 H CA 1.861 57.923 56.048 0.024 0.000 1.359 260 H CB -0.981 28.799 29.762 0.030 0.000 1.402 260 H HN 0.529 nan 8.280 nan 0.000 0.515 261 R N 0.514 121.027 120.500 0.022 0.000 2.066 261 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 261 R C 2.658 178.965 176.300 0.012 0.000 1.131 261 R CA 1.627 57.738 56.100 0.017 0.000 0.955 261 R CB -1.198 29.113 30.300 0.019 0.000 0.851 261 R HN 0.572 nan 8.270 nan 0.000 0.432 262 V N 0.415 120.335 119.914 0.010 0.000 3.306 262 V HA 0.020 4.140 4.120 -0.000 0.000 0.264 262 V C -0.068 176.031 176.094 0.007 0.000 1.149 262 V CA 0.362 62.666 62.300 0.006 0.000 1.143 262 V CB -0.765 31.060 31.823 0.004 0.000 0.767 262 V HN 0.741 nan 8.190 nan 0.000 0.476 283 E N 1.848 122.052 120.200 0.005 0.000 2.049 283 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 283 E C 2.031 178.631 176.600 0.001 0.000 1.007 283 E CA 2.721 59.124 56.400 0.006 0.000 0.809 283 E CB -0.789 28.918 29.700 0.010 0.000 0.749 283 E HN 0.559 nan 8.360 nan 0.000 0.450 284 G N -0.500 108.299 108.800 -0.001 0.000 2.432 284 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 284 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 284 G C 1.436 176.331 174.900 -0.009 0.000 1.135 284 G CA 0.945 46.042 45.100 -0.005 0.000 0.767 284 G HN 0.288 nan 8.290 nan 0.000 0.550 285 E N 0.128 120.324 120.200 -0.007 0.000 2.072 285 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 285 E C 2.601 179.195 176.600 -0.010 0.000 0.982 285 E CA 0.395 56.791 56.400 -0.008 0.000 0.803 285 E CB -0.221 29.476 29.700 -0.005 0.000 0.755 285 E HN 0.413 nan 8.360 nan 0.000 0.453 286 L N 0.104 121.323 121.223 -0.008 0.000 2.093 286 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 286 L C 2.244 179.102 176.870 -0.020 0.000 1.085 286 L CA 0.796 55.630 54.840 -0.010 0.000 0.755 286 L CB -0.472 41.586 42.059 -0.002 0.000 0.904 286 L HN 0.167 nan 8.230 nan 0.000 0.435 287 L N -0.019 121.189 121.223 -0.025 0.000 2.131 287 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 287 L C 2.826 179.667 176.870 -0.048 0.000 1.092 287 L CA 1.038 55.852 54.840 -0.043 0.000 0.759 287 L CB -0.720 41.316 42.059 -0.039 0.000 0.903 287 L HN 0.251 nan 8.230 nan 0.000 0.435 288 A N -1.058 121.742 122.820 -0.033 0.000 2.067 288 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 288 A C 2.093 179.658 177.584 -0.031 0.000 1.158 288 A CA 1.013 53.031 52.037 -0.031 0.000 0.661 288 A CB -0.188 18.799 19.000 -0.022 0.000 0.801 288 A HN 0.376 nan 8.150 nan 0.000 0.452 289 Q N -0.408 119.375 119.800 -0.029 0.000 2.403 289 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 289 Q C 0.447 176.427 176.000 -0.033 0.000 0.932 289 Q CA -0.052 55.736 55.803 -0.025 0.000 0.945 289 Q CB -0.246 28.482 28.738 -0.017 0.000 1.045 289 Q HN 0.403 nan 8.270 nan 0.000 0.511 290 V N 1.999 121.883 119.914 -0.050 0.000 2.788 290 V HA -0.063 4.057 4.120 -0.000 0.000 0.307 290 V C 0.030 176.088 176.094 -0.061 0.000 1.069 290 V CA 0.645 62.904 62.300 -0.070 0.000 1.173 290 V CB 0.811 32.565 31.823 -0.116 0.000 0.925 290 V HN 0.143 nan 8.190 nan 0.000 0.492 291 E N 5.875 126.042 120.200 -0.056 0.000 2.367 291 E HA 0.374 4.724 4.350 -0.000 0.000 0.273 291 E C -2.134 174.439 176.600 -0.044 0.000 0.903 291 E CA -1.801 54.574 56.400 -0.042 0.000 0.764 291 E CB 1.882 31.569 29.700 -0.023 0.000 1.252 291 E HN 0.341 nan 8.360 nan 0.000 0.446 292 P HA -0.244 nan 4.420 nan 0.000 0.217 292 P C 1.088 178.384 177.300 -0.007 0.000 1.148 292 P CA 1.693 64.776 63.100 -0.028 0.000 0.834 292 P CB 0.322 32.012 31.700 -0.017 0.000 0.783 293 E N -0.628 119.571 120.200 -0.001 0.000 2.208 293 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 293 E C 1.168 177.785 176.600 0.029 0.000 0.988 293 E CA 1.113 57.522 56.400 0.015 0.000 0.828 293 E CB -0.862 28.845 29.700 0.012 0.000 0.763 293 E HN 0.140 nan 8.360 nan 0.000 0.478 294 D N 1.011 121.420 120.400 0.015 0.000 2.144 294 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 294 D C 1.845 178.187 176.300 0.070 0.000 0.978 294 D CA 0.752 54.771 54.000 0.032 0.000 0.833 294 D CB -0.062 40.735 40.800 -0.005 0.000 0.961 294 D HN 0.191 nan 8.370 nan 0.000 0.470 295 L N 0.657 121.895 121.223 0.025 0.000 2.141 295 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 295 L C 2.262 179.237 176.870 0.176 0.000 1.094 295 L CA 0.814 55.698 54.840 0.074 0.000 0.763 295 L CB -0.840 41.204 42.059 -0.026 0.000 0.908 295 L HN 0.109 nan 8.230 nan 0.000 0.437 296 I N 1.040 121.673 120.570 0.105 0.000 2.127 296 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 296 I C 2.835 179.018 176.117 0.110 0.000 1.075 296 I CA 1.935 63.291 61.300 0.095 0.000 1.334 296 I CB -1.340 36.693 38.000 0.054 0.000 1.040 296 I HN 0.255 nan 8.210 nan 0.000 0.405 297 K N 0.003 120.470 120.400 0.112 0.000 2.362 297 K HA -0.176 4.144 4.320 -0.000 0.000 0.200 297 K C 1.916 178.597 176.600 0.134 0.000 1.046 297 K CA 1.063 57.408 56.287 0.098 0.000 0.952 297 K CB -1.315 31.235 32.500 0.083 0.000 0.753 297 K HN 0.346 nan 8.250 nan 0.000 0.466 298 F N -0.059 119.927 119.950 0.060 0.000 2.234 298 F HA 0.228 4.755 4.527 -0.000 0.000 0.296 298 F C 1.736 177.578 175.800 0.071 0.000 1.089 298 F CA 1.932 59.986 58.000 0.090 0.000 1.343 298 F CB 0.742 39.846 39.000 0.173 0.000 1.040 298 F HN 0.318 nan 8.300 nan 0.000 0.498 299 G N -0.488 108.422 108.800 0.184 0.000 3.272 299 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 299 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 299 G C -0.589 174.389 174.900 0.131 0.000 0.952 299 G CA -0.301 44.841 45.100 0.070 0.000 0.833 299 G HN 0.095 nan 8.290 nan 0.000 0.608 300 L N 2.990 124.342 121.223 0.216 0.000 2.331 300 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 300 L C 1.255 178.180 176.870 0.092 0.000 1.106 300 L CA -0.785 54.150 54.840 0.159 0.000 0.824 300 L CB 0.997 43.174 42.059 0.196 0.000 1.142 300 L HN 0.383 nan 8.230 nan 0.000 0.443 301 I N 1.522 122.127 120.570 0.058 0.000 2.696 301 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 301 I C -1.603 174.531 176.117 0.029 0.000 1.129 301 I CA -1.373 59.948 61.300 0.034 0.000 1.410 301 I CB 0.352 38.363 38.000 0.018 0.000 1.399 301 I HN 0.468 nan 8.210 nan 0.000 0.579 302 P HA -0.166 nan 4.420 nan 0.000 0.215 302 P C 1.557 178.862 177.300 0.007 0.000 1.157 302 P CA 2.297 65.406 63.100 0.015 0.000 0.874 302 P CB -0.025 31.682 31.700 0.011 0.000 0.790 303 E N -1.163 119.039 120.200 0.002 0.000 2.268 303 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 303 E C 2.033 178.626 176.600 -0.012 0.000 0.995 303 E CA 1.567 57.964 56.400 -0.006 0.000 0.836 303 E CB -1.906 27.788 29.700 -0.009 0.000 0.763 303 E HN 0.339 nan 8.360 nan 0.000 0.491 304 F N 0.662 120.608 119.950 -0.007 0.000 2.179 304 F HA 0.257 4.784 4.527 -0.000 0.000 0.292 304 F C 2.693 178.489 175.800 -0.007 0.000 1.089 304 F CA 1.171 59.164 58.000 -0.013 0.000 1.295 304 F CB -0.539 38.460 39.000 -0.000 0.000 1.041 304 F HN 0.260 nan 8.300 nan 0.000 0.487 305 I N 1.131 121.705 120.570 0.007 0.000 2.361 305 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 305 I C 2.872 178.986 176.117 -0.004 0.000 1.133 305 I CA 1.345 62.647 61.300 0.003 0.000 1.413 305 I CB -1.069 36.935 38.000 0.007 0.000 1.073 305 I HN 0.333 nan 8.210 nan 0.000 0.424 306 G N 0.712 109.510 108.800 -0.004 0.000 2.470 306 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.220 306 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.220 306 G C 1.751 176.649 174.900 -0.004 0.000 1.121 306 G CA 0.246 45.345 45.100 -0.003 0.000 0.766 306 G HN 0.226 nan 8.290 nan 0.000 0.553 307 R N -0.587 119.906 120.500 -0.013 0.000 2.276 307 R HA 0.167 4.506 4.340 -0.000 0.000 0.196 307 R C 0.076 176.373 176.300 -0.005 0.000 0.961 307 R CA 0.097 56.186 56.100 -0.018 0.000 1.024 307 R CB 0.072 30.341 30.300 -0.053 0.000 0.940 307 R HN 0.223 nan 8.270 nan 0.000 0.480 308 L N 2.219 123.440 121.223 -0.003 0.000 2.504 308 L HA 0.287 4.627 4.340 -0.000 0.000 0.249 308 L C -1.829 175.043 176.870 0.003 0.000 1.120 308 L CA -1.601 53.243 54.840 0.006 0.000 0.997 308 L CB 1.053 43.113 42.059 0.002 0.000 1.349 308 L HN -0.195 nan 8.230 nan 0.000 0.439 309 P HA -0.057 nan 4.420 nan 0.000 0.217 309 P C 0.661 177.965 177.300 0.007 0.000 1.154 309 P CA 0.714 63.821 63.100 0.011 0.000 0.841 309 P CB 0.399 32.113 31.700 0.024 0.000 0.788 310 V N 1.329 121.252 119.914 0.015 0.000 2.389 310 V HA 0.104 4.224 4.120 -0.000 0.000 0.264 310 V C 0.148 176.240 176.094 -0.003 0.000 1.049 310 V CA -0.240 62.068 62.300 0.013 0.000 0.932 310 V CB 0.985 32.825 31.823 0.028 0.000 1.011 310 V HN -0.211 nan 8.190 nan 0.000 0.475 311 V N 4.939 124.841 119.914 -0.019 0.000 2.357 311 V HA 0.734 4.854 4.120 -0.000 0.000 0.284 311 V C 0.406 176.477 176.094 -0.038 0.000 1.018 311 V CA -0.449 61.824 62.300 -0.044 0.000 0.841 311 V CB 1.490 33.268 31.823 -0.075 0.000 0.991 311 V HN 0.936 nan 8.190 nan 0.000 0.437 312 A N 3.683 126.484 122.820 -0.030 0.000 2.318 312 A HA 0.822 5.141 4.320 -0.000 0.000 0.324 312 A C 0.253 177.818 177.584 -0.030 0.000 1.170 312 A CA -0.451 51.575 52.037 -0.020 0.000 0.810 312 A CB 1.123 20.125 19.000 0.003 0.000 1.198 312 A HN 0.877 nan 8.150 nan 0.000 0.484 313 T N 0.384 114.919 114.554 -0.032 0.000 2.824 313 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 313 T C -0.695 173.997 174.700 -0.013 0.000 0.995 313 T CA -0.531 61.549 62.100 -0.033 0.000 1.009 313 T CB 0.614 69.456 68.868 -0.044 0.000 0.955 313 T HN 0.264 nan 8.240 nan 0.000 0.452 314 L N 3.827 125.049 121.223 -0.002 0.000 2.305 314 L HA 0.461 4.800 4.340 -0.000 0.000 0.284 314 L C 0.022 176.896 176.870 0.007 0.000 1.013 314 L CA -0.699 54.145 54.840 0.007 0.000 0.819 314 L CB 1.204 43.275 42.059 0.020 0.000 1.227 314 L HN 0.647 nan 8.230 nan 0.000 0.417 315 N N 1.720 120.422 118.700 0.003 0.000 2.453 315 N HA 0.314 5.054 4.740 -0.000 0.000 0.253 315 N C 0.348 175.863 175.510 0.009 0.000 1.252 315 N CA -0.084 52.969 53.050 0.004 0.000 0.917 315 N CB 0.391 38.878 38.487 -0.000 0.000 1.117 315 N HN 0.675 nan 8.380 nan 0.000 0.442 316 E N 1.340 121.547 120.200 0.011 0.000 2.392 316 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 316 E C 0.196 176.802 176.600 0.010 0.000 1.024 316 E CA -0.344 56.064 56.400 0.013 0.000 0.903 316 E CB -0.189 29.520 29.700 0.015 0.000 0.963 316 E HN 0.504 nan 8.360 nan 0.000 0.432 317 L N 2.303 123.533 121.223 0.010 0.000 2.455 317 L HA 0.226 4.565 4.340 -0.000 0.000 0.272 317 L C 1.169 178.043 176.870 0.006 0.000 1.174 317 L CA -0.270 54.574 54.840 0.007 0.000 0.869 317 L CB 1.001 43.064 42.059 0.008 0.000 1.130 317 L HN 0.608 nan 8.230 nan 0.000 0.474 318 S N 1.390 117.092 115.700 0.003 0.000 2.603 318 S HA 0.047 4.517 4.470 -0.000 0.000 0.268 318 S C 1.204 175.805 174.600 0.002 0.000 1.317 318 S CA -0.314 57.887 58.200 0.002 0.000 1.012 318 S CB 1.013 64.213 63.200 0.001 0.000 0.926 318 S HN 0.795 nan 8.310 nan 0.000 0.539 319 E N 1.354 121.555 120.200 0.002 0.000 2.204 319 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 319 E C 1.429 178.029 176.600 -0.000 0.000 0.990 319 E CA 1.161 57.562 56.400 0.002 0.000 0.821 319 E CB -0.140 29.561 29.700 0.002 0.000 0.750 319 E HN 0.639 nan 8.360 nan 0.000 0.477 320 E N 0.753 120.953 120.200 -0.001 0.000 2.216 320 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 320 E C 1.949 178.547 176.600 -0.003 0.000 0.988 320 E CA 0.959 57.358 56.400 -0.002 0.000 0.834 320 E CB 0.034 29.732 29.700 -0.003 0.000 0.772 320 E HN 0.391 nan 8.360 nan 0.000 0.479 321 A N 1.600 124.419 122.820 -0.002 0.000 1.855 321 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 321 A C 2.738 180.321 177.584 -0.003 0.000 1.191 321 A CA 2.234 54.269 52.037 -0.003 0.000 0.613 321 A CB -1.276 17.723 19.000 -0.001 0.000 0.829 321 A HN 0.280 nan 8.150 nan 0.000 0.442 322 L N -0.110 121.113 121.223 -0.001 0.000 2.013 322 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 322 L C 2.653 179.521 176.870 -0.003 0.000 1.073 322 L CA 2.642 57.482 54.840 -0.001 0.000 0.753 322 L CB -1.801 40.259 42.059 0.001 0.000 0.890 322 L HN 0.552 nan 8.230 nan 0.000 0.432 323 I N -1.105 119.463 120.570 -0.003 0.000 2.163 323 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 323 I C 2.773 178.886 176.117 -0.007 0.000 1.085 323 I CA 2.148 63.445 61.300 -0.005 0.000 1.347 323 I CB -0.410 37.588 38.000 -0.004 0.000 1.044 323 I HN 0.662 nan 8.210 nan 0.000 0.408 324 Q N 1.074 120.870 119.800 -0.007 0.000 2.124 324 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 324 Q C 2.290 178.283 176.000 -0.012 0.000 0.977 324 Q CA 1.548 57.346 55.803 -0.010 0.000 0.850 324 Q CB 0.012 28.745 28.738 -0.009 0.000 0.901 324 Q HN 0.540 nan 8.270 nan 0.000 0.429 325 I N 0.307 120.871 120.570 -0.010 0.000 2.493 325 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 325 I C 1.862 177.971 176.117 -0.013 0.000 1.160 325 I CA 0.670 61.964 61.300 -0.011 0.000 1.445 325 I CB -0.092 37.904 38.000 -0.006 0.000 1.086 325 I HN 0.268 nan 8.210 nan 0.000 0.433 326 L N 0.965 122.181 121.223 -0.011 0.000 2.291 326 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 326 L C 2.637 179.499 176.870 -0.014 0.000 1.120 326 L CA 1.426 56.260 54.840 -0.011 0.000 0.799 326 L CB -0.482 41.572 42.059 -0.008 0.000 0.925 326 L HN 0.271 nan 8.230 nan 0.000 0.446 327 K N -0.772 119.619 120.400 -0.016 0.000 2.511 327 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 327 K C 1.660 178.247 176.600 -0.022 0.000 1.333 327 K CA 0.093 56.369 56.287 -0.017 0.000 0.957 327 K CB 0.050 32.541 32.500 -0.014 0.000 1.172 327 K HN 0.243 nan 8.250 nan 0.000 0.547 328 E N 0.582 120.768 120.200 -0.023 0.000 2.140 328 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 328 E C -1.560 175.019 176.600 -0.036 0.000 0.973 328 E CA -0.489 55.896 56.400 -0.026 0.000 0.829 328 E CB -0.489 29.198 29.700 -0.022 0.000 0.781 328 E HN 0.365 nan 8.360 nan 0.000 0.466 329 P HA -0.071 nan 4.420 nan 0.000 0.269 329 P C 0.485 177.743 177.300 -0.070 0.000 1.217 329 P CA 0.643 63.708 63.100 -0.059 0.000 0.783 329 P CB 0.554 32.221 31.700 -0.055 0.000 0.898 330 K N 1.693 122.032 120.400 -0.102 0.000 2.097 330 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 330 K C 0.995 177.542 176.600 -0.090 0.000 1.049 330 K CA 2.097 58.323 56.287 -0.102 0.000 0.933 330 K CB -1.382 31.032 32.500 -0.143 0.000 0.717 330 K HN 0.798 nan 8.250 nan 0.000 0.442 331 N N -0.194 118.447 118.700 -0.099 0.000 2.321 331 N HA 0.379 5.119 4.740 -0.000 0.000 0.242 331 N C 0.171 175.654 175.510 -0.047 0.000 1.141 331 N CA 0.129 53.137 53.050 -0.070 0.000 0.864 331 N CB -0.204 38.239 38.487 -0.074 0.000 1.100 331 N HN 0.437 nan 8.380 nan 0.000 0.510 332 A N -0.117 122.676 122.820 -0.044 0.000 2.555 332 A HA 0.412 4.732 4.320 -0.000 0.000 0.233 332 A C 2.036 179.606 177.584 -0.023 0.000 1.060 332 A CA 0.288 52.307 52.037 -0.031 0.000 0.759 332 A CB -0.144 18.839 19.000 -0.029 0.000 0.995 332 A HN 0.580 nan 8.150 nan 0.000 0.506 333 L N 2.618 123.832 121.223 -0.016 0.000 1.990 333 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 333 L C 2.883 179.746 176.870 -0.012 0.000 1.072 333 L CA 3.490 58.323 54.840 -0.012 0.000 0.755 333 L CB -2.766 39.288 42.059 -0.008 0.000 0.889 333 L HN 1.346 nan 8.230 nan 0.000 0.432 334 T N -2.897 111.650 114.554 -0.013 0.000 2.699 334 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 334 T C 2.042 176.733 174.700 -0.015 0.000 1.036 334 T CA 1.807 63.899 62.100 -0.013 0.000 1.147 334 T CB -0.633 68.228 68.868 -0.013 0.000 0.862 334 T HN 0.708 nan 8.240 nan 0.000 0.446 335 K N 0.951 121.340 120.400 -0.018 0.000 2.057 335 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 335 K C 2.861 179.450 176.600 -0.018 0.000 1.049 335 K CA 1.565 57.840 56.287 -0.020 0.000 0.931 335 K CB -0.215 32.270 32.500 -0.025 0.000 0.714 335 K HN 0.534 nan 8.250 nan 0.000 0.440 336 Q N -0.806 118.983 119.800 -0.017 0.000 2.079 336 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 336 Q C 2.478 178.471 176.000 -0.011 0.000 0.974 336 Q CA 2.136 57.930 55.803 -0.014 0.000 0.840 336 Q CB -0.304 28.427 28.738 -0.012 0.000 0.898 336 Q HN 0.633 nan 8.270 nan 0.000 0.430 337 Y N 0.849 121.143 120.300 -0.010 0.000 2.263 337 Y HA -0.147 4.402 4.550 -0.000 0.000 0.292 337 Y C 2.012 177.905 175.900 -0.011 0.000 1.130 337 Y CA 1.530 59.625 58.100 -0.008 0.000 1.179 337 Y CB -0.845 37.611 38.460 -0.007 0.000 0.998 337 Y HN 0.218 nan 8.280 nan 0.000 0.532 338 Q N -0.179 119.613 119.800 -0.013 0.000 2.135 338 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 338 Q C 2.729 178.720 176.000 -0.014 0.000 0.981 338 Q CA 1.322 57.116 55.803 -0.015 0.000 0.856 338 Q CB -0.201 28.527 28.738 -0.015 0.000 0.902 338 Q HN 0.770 nan 8.270 nan 0.000 0.425 339 A N 0.645 123.457 122.820 -0.014 0.000 1.968 339 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 339 A C 2.435 180.012 177.584 -0.011 0.000 1.169 339 A CA 1.420 53.449 52.037 -0.013 0.000 0.638 339 A CB -1.122 17.870 19.000 -0.013 0.000 0.812 339 A HN 0.355 nan 8.150 nan 0.000 0.446 340 L N -1.780 119.437 121.223 -0.010 0.000 2.027 340 L HA 0.165 4.505 4.340 -0.000 0.000 0.206 340 L C 2.981 179.845 176.870 -0.010 0.000 1.074 340 L CA 2.793 57.628 54.840 -0.008 0.000 0.745 340 L CB -2.328 39.728 42.059 -0.005 0.000 0.898 340 L HN 0.797 nan 8.230 nan 0.000 0.433 341 F N 0.030 119.973 119.950 -0.013 0.000 2.451 341 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 341 F C 2.205 177.994 175.800 -0.019 0.000 1.101 341 F CA 2.014 60.004 58.000 -0.017 0.000 1.436 341 F CB -1.039 37.949 39.000 -0.020 0.000 1.074 341 F HN 0.567 nan 8.300 nan 0.000 0.553 342 N N 0.326 119.016 118.700 -0.016 0.000 2.270 342 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 342 N C 1.702 177.203 175.510 -0.015 0.000 1.016 342 N CA 0.926 53.967 53.050 -0.016 0.000 0.870 342 N CB -0.511 37.968 38.487 -0.014 0.000 0.979 342 N HN 0.541 nan 8.380 nan 0.000 0.431 343 L N 0.289 121.505 121.223 -0.013 0.000 2.201 343 L HA -0.042 4.297 4.340 -0.000 0.000 0.212 343 L C 1.323 178.184 176.870 -0.014 0.000 1.105 343 L CA 0.854 55.687 54.840 -0.012 0.000 0.775 343 L CB -0.223 41.831 42.059 -0.010 0.000 0.913 343 L HN 0.118 nan 8.230 nan 0.000 0.440 344 E N 0.139 120.328 120.200 -0.017 0.000 2.489 344 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 344 E C 1.486 178.074 176.600 -0.021 0.000 1.057 344 E CA 0.705 57.093 56.400 -0.020 0.000 0.866 344 E CB 0.294 29.979 29.700 -0.025 0.000 0.916 344 E HN 0.457 nan 8.360 nan 0.000 0.500 345 G N 0.946 109.735 108.800 -0.019 0.000 2.143 345 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 345 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 345 G C 0.266 175.151 174.900 -0.025 0.000 0.991 345 G CA 0.481 45.570 45.100 -0.019 0.000 0.689 345 G HN 0.172 nan 8.290 nan 0.000 0.522 346 V N 0.266 120.162 119.914 -0.030 0.000 2.581 346 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 346 V C -0.226 175.848 176.094 -0.034 0.000 1.041 346 V CA -0.825 61.451 62.300 -0.040 0.000 0.907 346 V CB 1.993 33.785 31.823 -0.051 0.000 0.994 346 V HN 0.273 nan 8.190 nan 0.000 0.442 347 D N 3.318 123.696 120.400 -0.037 0.000 2.359 347 D HA 0.348 4.988 4.640 -0.000 0.000 0.230 347 D C -0.747 175.534 176.300 -0.032 0.000 1.118 347 D CA -0.303 53.679 54.000 -0.030 0.000 0.844 347 D CB 1.451 42.235 40.800 -0.026 0.000 1.059 347 D HN 0.324 nan 8.370 nan 0.000 0.493 348 L N 3.256 124.464 121.223 -0.026 0.000 2.276 348 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 348 L C -0.202 176.656 176.870 -0.020 0.000 1.061 348 L CA -0.142 54.683 54.840 -0.024 0.000 0.807 348 L CB 0.904 42.950 42.059 -0.020 0.000 1.177 348 L HN 0.454 nan 8.230 nan 0.000 0.429 349 E N 4.494 124.682 120.200 -0.020 0.000 2.224 349 E HA 0.663 5.013 4.350 -0.000 0.000 0.265 349 E C -1.176 175.416 176.600 -0.013 0.000 0.878 349 E CA -0.140 56.250 56.400 -0.016 0.000 0.759 349 E CB 1.154 30.844 29.700 -0.016 0.000 1.164 349 E HN 0.849 nan 8.360 nan 0.000 0.414 350 F N 2.603 122.547 119.950 -0.011 0.000 2.404 350 F HA 0.710 5.236 4.527 -0.000 0.000 0.354 350 F C 0.664 176.459 175.800 -0.008 0.000 1.122 350 F CA -1.180 56.815 58.000 -0.009 0.000 1.080 350 F CB 0.254 39.249 39.000 -0.009 0.000 1.131 350 F HN 0.656 nan 8.300 nan 0.000 0.471 351 R N 2.506 123.002 120.500 -0.007 0.000 2.594 351 R HA 0.135 4.475 4.340 -0.000 0.000 0.272 351 R C 0.331 176.628 176.300 -0.005 0.000 1.074 351 R CA -0.194 55.903 56.100 -0.005 0.000 1.105 351 R CB 0.858 31.156 30.300 -0.004 0.000 1.008 351 R HN 0.852 nan 8.270 nan 0.000 0.472 352 D N 2.372 122.769 120.400 -0.005 0.000 2.133 352 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 352 D C 1.650 177.948 176.300 -0.003 0.000 0.997 352 D CA 1.852 55.849 54.000 -0.004 0.000 0.840 352 D CB 0.039 40.836 40.800 -0.004 0.000 0.947 352 D HN 0.683 nan 8.370 nan 0.000 0.452 353 E N 0.877 121.075 120.200 -0.003 0.000 2.153 353 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 353 E C 2.011 178.610 176.600 -0.002 0.000 0.988 353 E CA 1.250 57.649 56.400 -0.002 0.000 0.811 353 E CB -0.171 29.529 29.700 -0.001 0.000 0.746 353 E HN 0.207 nan 8.360 nan 0.000 0.466 354 A N 2.018 124.837 122.820 -0.002 0.000 1.872 354 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 354 A C 2.334 179.916 177.584 -0.002 0.000 1.187 354 A CA 1.028 53.064 52.037 -0.002 0.000 0.614 354 A CB -0.680 18.318 19.000 -0.003 0.000 0.826 354 A HN 0.231 nan 8.150 nan 0.000 0.442 355 L N -0.224 120.997 121.223 -0.003 0.000 2.042 355 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 355 L C 2.097 178.966 176.870 -0.003 0.000 1.076 355 L CA 1.659 56.496 54.840 -0.004 0.000 0.749 355 L CB -0.896 41.160 42.059 -0.005 0.000 0.893 355 L HN 0.305 nan 8.230 nan 0.000 0.432 356 D N 0.390 120.788 120.400 -0.002 0.000 2.117 356 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 356 D C 2.272 178.572 176.300 -0.000 0.000 0.987 356 D CA 1.499 55.498 54.000 -0.001 0.000 0.829 356 D CB -0.182 40.617 40.800 -0.001 0.000 0.961 356 D HN 0.313 nan 8.370 nan 0.000 0.460 357 A N 0.582 123.402 122.820 -0.000 0.000 1.933 357 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 357 A C 2.317 179.902 177.584 0.001 0.000 1.175 357 A CA 0.959 52.996 52.037 0.000 0.000 0.628 357 A CB -0.724 18.276 19.000 0.000 0.000 0.814 357 A HN 0.219 nan 8.150 nan 0.000 0.444 358 I N -0.379 120.191 120.570 0.000 0.000 2.202 358 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 358 I C 2.996 179.113 176.117 0.001 0.000 1.091 358 I CA 1.028 62.328 61.300 0.000 0.000 1.368 358 I CB -0.499 37.500 38.000 -0.001 0.000 1.058 358 I HN 0.356 nan 8.210 nan 0.000 0.410 359 A N 1.074 123.895 122.820 0.001 0.000 1.865 359 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 359 A C 2.337 179.922 177.584 0.002 0.000 1.191 359 A CA 1.545 53.583 52.037 0.001 0.000 0.623 359 A CB -0.438 18.563 19.000 0.000 0.000 0.826 359 A HN 0.214 nan 8.150 nan 0.000 0.444 360 K N -0.271 120.130 120.400 0.002 0.000 2.034 360 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 360 K C 2.377 178.979 176.600 0.003 0.000 1.051 360 K CA 2.368 58.657 56.287 0.003 0.000 0.931 360 K CB -0.911 31.591 32.500 0.002 0.000 0.715 360 K HN 0.560 nan 8.250 nan 0.000 0.446 361 K N 0.940 121.342 120.400 0.003 0.000 2.209 361 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 361 K C 2.215 178.817 176.600 0.004 0.000 1.048 361 K CA 1.628 57.917 56.287 0.003 0.000 0.940 361 K CB -0.812 31.689 32.500 0.003 0.000 0.729 361 K HN 0.342 nan 8.250 nan 0.000 0.451 362 A N 0.378 123.201 122.820 0.004 0.000 2.014 362 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 362 A C 2.399 179.987 177.584 0.007 0.000 1.163 362 A CA 1.496 53.536 52.037 0.005 0.000 0.652 362 A CB -0.234 18.769 19.000 0.005 0.000 0.808 362 A HN 0.528 nan 8.150 nan 0.000 0.449 363 M N -0.918 118.685 119.600 0.006 0.000 2.388 363 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 363 M C 2.419 178.724 176.300 0.008 0.000 1.088 363 M CA 1.007 56.312 55.300 0.008 0.000 1.134 363 M CB -0.299 32.305 32.600 0.007 0.000 1.384 363 M HN 0.441 nan 8.290 nan 0.000 0.447 364 A N 1.073 123.898 122.820 0.007 0.000 1.969 364 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 364 A C 2.430 180.019 177.584 0.008 0.000 1.169 364 A CA 2.049 54.090 52.037 0.007 0.000 0.635 364 A CB -0.806 18.198 19.000 0.006 0.000 0.810 364 A HN 0.530 nan 8.150 nan 0.000 0.445 365 R N -1.800 118.704 120.500 0.008 0.000 2.254 365 R HA 0.405 4.745 4.340 -0.000 0.000 0.195 365 R C 1.697 178.003 176.300 0.011 0.000 0.957 365 R CA 2.046 58.151 56.100 0.008 0.000 1.024 365 R CB -1.686 28.618 30.300 0.008 0.000 0.952 365 R HN 1.573 nan 8.270 nan 0.000 0.484 366 K N 0.108 120.515 120.400 0.011 0.000 3.020 366 K HA -0.231 4.089 4.320 -0.000 0.000 0.266 366 K C 1.328 177.937 176.600 0.015 0.000 1.067 366 K CA 2.339 58.635 56.287 0.014 0.000 0.780 366 K CB -3.276 29.233 32.500 0.015 0.000 1.220 366 K HN 1.203 nan 8.250 nan 0.000 0.483 367 T N -4.204 110.358 114.554 0.014 0.000 3.088 367 T HA 0.407 4.757 4.350 -0.000 0.000 0.259 367 T C 2.273 176.982 174.700 0.016 0.000 1.122 367 T CA 1.286 63.395 62.100 0.015 0.000 1.095 367 T CB -0.147 68.729 68.868 0.013 0.000 0.930 367 T HN 2.427 nan 8.240 nan 0.000 0.508 368 G N 1.293 110.102 108.800 0.014 0.000 2.525 368 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.248 368 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.248 368 G C 0.983 175.890 174.900 0.011 0.000 1.238 368 G CA 0.070 45.179 45.100 0.014 0.000 0.926 368 G HN 1.104 nan 8.290 nan 0.000 0.574 369 A N -0.398 122.428 122.820 0.010 0.000 2.209 369 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 369 A C 2.709 180.298 177.584 0.008 0.000 1.158 369 A CA 2.693 54.735 52.037 0.008 0.000 0.742 369 A CB -0.820 18.184 19.000 0.007 0.000 0.790 369 A HN 2.084 nan 8.150 nan 0.000 0.472 370 R N -0.495 120.011 120.500 0.011 0.000 2.066 370 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 370 R C 2.312 178.618 176.300 0.010 0.000 1.131 370 R CA 1.655 57.762 56.100 0.011 0.000 0.955 370 R CB -1.907 28.402 30.300 0.015 0.000 0.851 370 R HN 0.694 nan 8.270 nan 0.000 0.432 371 G N 0.095 108.901 108.800 0.009 0.000 2.848 371 G HA2 0.101 4.061 3.960 -0.000 0.000 0.208 371 G HA3 0.101 4.061 3.960 -0.000 0.000 0.208 371 G C 1.500 176.404 174.900 0.006 0.000 1.152 371 G CA 0.279 45.384 45.100 0.008 0.000 0.789 371 G HN 0.412 nan 8.290 nan 0.000 0.531 372 L N 0.043 121.269 121.223 0.005 0.000 1.994 372 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 372 L C 3.583 180.454 176.870 0.002 0.000 1.071 372 L CA 1.688 56.530 54.840 0.003 0.000 0.745 372 L CB -0.564 41.496 42.059 0.002 0.000 0.892 372 L HN 0.355 nan 8.230 nan 0.000 0.431 373 R N 0.423 120.925 120.500 0.003 0.000 2.081 373 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 373 R C 2.398 178.700 176.300 0.003 0.000 1.131 373 R CA 1.898 58.000 56.100 0.003 0.000 0.960 373 R CB -1.942 28.360 30.300 0.003 0.000 0.856 373 R HN 0.675 nan 8.270 nan 0.000 0.436 374 S N 0.500 116.203 115.700 0.004 0.000 2.382 374 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 374 S C 2.181 176.783 174.600 0.002 0.000 1.027 374 S CA 1.501 59.703 58.200 0.003 0.000 0.991 374 S CB -0.424 62.779 63.200 0.004 0.000 0.823 374 S HN 0.566 nan 8.310 nan 0.000 0.469 375 I N 1.150 121.721 120.570 0.002 0.000 2.286 375 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 375 I C 2.413 178.531 176.117 0.001 0.000 1.104 375 I CA 0.870 62.171 61.300 0.002 0.000 1.397 375 I CB -0.366 37.636 38.000 0.002 0.000 1.072 375 I HN 0.222 nan 8.210 nan 0.000 0.417 376 V N 0.603 120.518 119.914 0.001 0.000 2.379 376 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 376 V C 2.439 178.534 176.094 0.002 0.000 1.044 376 V CA 1.900 64.201 62.300 0.001 0.000 1.036 376 V CB -0.630 31.192 31.823 -0.000 0.000 0.664 376 V HN 0.454 nan 8.190 nan 0.000 0.453 377 E N 0.334 120.536 120.200 0.003 0.000 2.110 377 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 377 E C 2.196 178.799 176.600 0.004 0.000 0.988 377 E CA 1.315 57.718 56.400 0.005 0.000 0.804 377 E CB -0.172 29.531 29.700 0.005 0.000 0.745 377 E HN 0.578 nan 8.360 nan 0.000 0.458 378 A N 0.848 123.669 122.820 0.002 0.000 1.969 378 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 378 A C 2.286 179.871 177.584 0.002 0.000 1.169 378 A CA 1.428 53.465 52.037 -0.000 0.000 0.635 378 A CB -0.444 18.555 19.000 -0.002 0.000 0.810 378 A HN 0.373 nan 8.150 nan 0.000 0.445 379 A N -0.972 121.850 122.820 0.003 0.000 2.067 379 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 379 A C 1.769 179.357 177.584 0.007 0.000 1.156 379 A CA 0.992 53.031 52.037 0.004 0.000 0.683 379 A CB -0.272 18.730 19.000 0.002 0.000 0.808 379 A HN 0.437 nan 8.150 nan 0.000 0.455 380 L N -0.449 120.779 121.223 0.009 0.000 2.766 380 L HA 0.177 4.517 4.340 -0.000 0.000 0.242 380 L C 1.960 178.844 176.870 0.024 0.000 1.136 380 L CA -0.235 54.612 54.840 0.013 0.000 0.933 380 L CB 0.150 42.214 42.059 0.009 0.000 1.241 380 L HN 0.328 nan 8.230 nan 0.000 0.522 381 L N 0.629 121.865 121.223 0.021 0.000 1.955 381 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 381 L C 1.927 178.831 176.870 0.057 0.000 1.072 381 L CA 2.218 57.075 54.840 0.028 0.000 0.755 381 L CB -0.420 41.641 42.059 0.004 0.000 0.888 381 L HN 0.303 nan 8.230 nan 0.000 0.432 382 D N -0.443 119.985 120.400 0.046 0.000 2.106 382 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 382 D C 2.077 178.452 176.300 0.124 0.000 0.997 382 D CA 2.056 56.106 54.000 0.084 0.000 0.834 382 D CB -0.246 40.585 40.800 0.052 0.000 0.956 382 D HN 0.370 nan 8.370 nan 0.000 0.448 383 T N 0.569 115.165 114.554 0.070 0.000 2.684 383 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 383 T C 2.094 176.824 174.700 0.050 0.000 1.036 383 T CA 1.104 63.233 62.100 0.048 0.000 1.148 383 T CB -0.212 68.668 68.868 0.019 0.000 0.863 383 T HN 0.181 nan 8.240 nan 0.000 0.436 384 M N -0.290 119.345 119.600 0.060 0.000 2.279 384 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 384 M C 2.139 178.490 176.300 0.084 0.000 1.062 384 M CA 1.414 56.746 55.300 0.054 0.000 1.099 384 M CB -0.372 32.259 32.600 0.052 0.000 1.394 384 M HN 0.303 nan 8.290 nan 0.000 0.426 385 Y N 2.006 122.304 120.300 -0.004 0.000 2.153 385 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 385 Y C 1.604 177.504 175.900 0.001 0.000 1.127 385 Y CA 2.121 60.221 58.100 -0.001 0.000 1.131 385 Y CB -0.217 38.243 38.460 0.001 0.000 0.995 385 Y HN 0.383 nan 8.280 nan 0.000 0.505 386 D N -0.437 119.890 120.400 -0.120 0.000 2.368 386 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 386 D C 1.675 177.912 176.300 -0.105 0.000 1.112 386 D CA 0.213 54.088 54.000 -0.209 0.000 0.834 386 D CB -0.511 40.253 40.800 -0.060 0.000 0.953 386 D HN 0.403 nan 8.370 nan 0.000 0.505 387 L N 1.057 122.237 121.223 -0.072 0.000 2.005 387 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 387 L C -0.997 175.837 176.870 -0.061 0.000 1.072 387 L CA 1.731 56.540 54.840 -0.053 0.000 0.744 387 L CB -1.434 40.603 42.059 -0.036 0.000 0.895 387 L HN -0.116 nan 8.230 nan 0.000 0.433 388 P HA -0.010 nan 4.420 nan 0.000 0.236 388 P C 0.614 177.876 177.300 -0.064 0.000 1.172 388 P CA 1.044 64.107 63.100 -0.062 0.000 0.759 388 P CB -0.012 31.648 31.700 -0.066 0.000 0.843 389 S N -1.343 114.312 115.700 -0.076 0.000 2.650 389 S HA 0.320 4.790 4.470 -0.000 0.000 0.240 389 S C 0.561 175.145 174.600 -0.026 0.000 1.007 389 S CA -0.303 57.860 58.200 -0.062 0.000 0.984 389 S CB -0.291 62.851 63.200 -0.097 0.000 0.910 389 S HN 0.153 nan 8.310 nan 0.000 0.509 393 V N 0.275 120.108 119.914 -0.135 0.000 2.379 393 V HA 0.209 4.329 4.120 -0.000 0.000 0.243 393 V C 0.726 176.777 176.094 -0.072 0.000 1.035 393 V CA 2.436 64.696 62.300 -0.067 0.000 1.035 393 V CB -0.311 31.492 31.823 -0.033 0.000 0.673 393 V HN 0.600 nan 8.190 nan 0.000 0.457 394 E N -0.787 119.355 120.200 -0.098 0.000 2.416 394 E HA 0.615 4.965 4.350 -0.000 0.000 0.280 394 E C -1.735 174.809 176.600 -0.094 0.000 1.055 394 E CA -0.983 55.371 56.400 -0.077 0.000 0.825 394 E CB 1.421 31.092 29.700 -0.049 0.000 1.312 394 E HN 0.275 nan 8.360 nan 0.000 0.452 395 K N 1.052 121.410 120.400 -0.069 0.000 2.443 395 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 395 K C -1.435 175.141 176.600 -0.039 0.000 0.933 395 K CA -1.003 55.246 56.287 -0.063 0.000 0.792 395 K CB 2.654 35.117 32.500 -0.060 0.000 1.185 395 K HN 0.305 nan 8.250 nan 0.000 0.425 396 V N 2.994 122.889 119.914 -0.031 0.000 2.409 396 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 396 V C -0.431 175.655 176.094 -0.014 0.000 1.020 396 V CA -0.933 61.355 62.300 -0.020 0.000 0.848 396 V CB 1.754 33.568 31.823 -0.015 0.000 0.990 396 V HN 0.480 nan 8.190 nan 0.000 0.430 397 V N 6.923 126.831 119.914 -0.011 0.000 2.348 397 V HA 0.432 4.552 4.120 -0.000 0.000 0.270 397 V C 0.254 176.345 176.094 -0.005 0.000 1.037 397 V CA -0.274 62.021 62.300 -0.007 0.000 0.872 397 V CB 1.002 32.822 31.823 -0.006 0.000 1.002 397 V HN 0.776 nan 8.190 nan 0.000 0.464 398 I N 1.661 122.229 120.570 -0.003 0.000 2.918 398 I HA 0.533 4.703 4.170 -0.000 0.000 0.316 398 I C 1.317 177.434 176.117 -0.000 0.000 1.001 398 I CA -0.720 60.579 61.300 -0.001 0.000 1.142 398 I CB 1.281 39.281 38.000 0.000 0.000 1.356 398 I HN 0.568 nan 8.210 nan 0.000 0.524 399 D N 2.029 122.429 120.400 -0.000 0.000 2.219 399 D HA -0.180 4.460 4.640 -0.000 0.000 0.205 399 D C 1.695 177.996 176.300 0.001 0.000 0.970 399 D CA 1.728 55.729 54.000 0.000 0.000 0.851 399 D CB -0.454 40.346 40.800 0.000 0.000 0.943 399 D HN 0.818 nan 8.370 nan 0.000 0.488 400 E N 0.769 120.970 120.200 0.002 0.000 2.204 400 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 400 E C 1.998 178.600 176.600 0.003 0.000 0.989 400 E CA 1.239 57.641 56.400 0.003 0.000 0.824 400 E CB -0.867 28.835 29.700 0.004 0.000 0.756 400 E HN 0.341 nan 8.360 nan 0.000 0.477 401 S N -1.037 114.665 115.700 0.003 0.000 2.425 401 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 401 S C 2.068 176.670 174.600 0.003 0.000 1.024 401 S CA 1.104 59.306 58.200 0.003 0.000 0.951 401 S CB -0.103 63.098 63.200 0.003 0.000 0.796 401 S HN 0.378 nan 8.310 nan 0.000 0.498 402 V N 1.506 121.421 119.914 0.002 0.000 2.284 402 V HA 0.103 4.223 4.120 -0.000 0.000 0.236 402 V C 2.183 178.278 176.094 0.001 0.000 1.044 402 V CA 1.514 63.815 62.300 0.001 0.000 1.019 402 V CB -0.634 31.190 31.823 0.000 0.000 0.657 402 V HN 0.498 nan 8.190 nan 0.000 0.465 403 I N 0.776 121.347 120.570 0.001 0.000 2.226 403 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 403 I C 2.310 178.428 176.117 0.002 0.000 1.100 403 I CA 2.229 63.530 61.300 0.002 0.000 1.374 403 I CB -0.444 37.557 38.000 0.002 0.000 1.057 403 I HN 0.543 nan 8.210 nan 0.000 0.413 404 D N -0.762 119.639 120.400 0.002 0.000 2.183 404 D HA 0.104 4.744 4.640 -0.000 0.000 0.205 404 D C 1.911 178.213 176.300 0.002 0.000 0.962 404 D CA 0.829 54.830 54.000 0.002 0.000 0.849 404 D CB -0.650 40.152 40.800 0.003 0.000 0.978 404 D HN 0.594 nan 8.370 nan 0.000 0.488 405 G N 0.286 109.088 108.800 0.003 0.000 2.186 405 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 405 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 405 G C 1.232 176.135 174.900 0.004 0.000 0.982 405 G CA 1.723 46.824 45.100 0.003 0.000 0.670 405 G HN 0.877 nan 8.290 nan 0.000 0.533 406 Q N 0.579 120.381 119.800 0.004 0.000 2.163 406 Q HA 0.277 4.617 4.340 -0.000 0.000 0.198 406 Q C 1.482 177.487 176.000 0.007 0.000 0.954 406 Q CA 1.411 57.218 55.803 0.005 0.000 0.851 406 Q CB -0.273 28.468 28.738 0.005 0.000 0.928 406 Q HN 1.079 nan 8.270 nan 0.000 0.459 407 S N -0.665 115.040 115.700 0.008 0.000 2.525 407 S HA 0.756 5.226 4.470 -0.000 0.000 0.290 407 S C -0.141 174.466 174.600 0.011 0.000 1.152 407 S CA -0.523 57.682 58.200 0.010 0.000 1.072 407 S CB 1.400 64.605 63.200 0.009 0.000 1.027 407 S HN 0.485 nan 8.310 nan 0.000 0.500 408 K N 1.852 122.261 120.400 0.014 0.000 2.154 408 K HA 0.649 4.969 4.320 -0.000 0.000 0.264 408 K C -2.725 173.881 176.600 0.011 0.000 1.008 408 K CA -1.978 54.318 56.287 0.015 0.000 0.937 408 K CB -1.414 31.099 32.500 0.022 0.000 1.002 408 K HN 0.686 nan 8.250 nan 0.000 0.469 409 P HA 0.034 nan 4.420 nan 0.000 0.267 409 P C -0.427 176.871 177.300 -0.004 0.000 1.201 409 P CA -0.560 62.539 63.100 -0.001 0.000 0.775 409 P CB 0.294 31.990 31.700 -0.007 0.000 0.854 410 L N 3.112 124.330 121.223 -0.008 0.000 2.367 410 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 410 L C -0.867 175.984 176.870 -0.032 0.000 1.129 410 L CA 0.109 54.945 54.840 -0.007 0.000 0.839 410 L CB -0.227 41.831 42.059 -0.002 0.000 1.133 410 L HN 0.111 nan 8.230 nan 0.000 0.453 411 L N 6.820 128.021 121.223 -0.035 0.000 2.280 411 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 411 L C -0.476 176.306 176.870 -0.147 0.000 1.023 411 L CA -0.077 54.684 54.840 -0.131 0.000 0.819 411 L CB 1.221 43.186 42.059 -0.157 0.000 1.212 411 L HN 0.451 nan 8.230 nan 0.000 0.420 412 I N 4.084 124.535 120.570 -0.198 0.000 2.377 412 I HA 0.394 4.563 4.170 -0.000 0.000 0.293 412 I C -0.197 175.783 176.117 -0.229 0.000 0.987 412 I CA -0.250 60.985 61.300 -0.109 0.000 1.185 412 I CB 0.983 38.955 38.000 -0.048 0.000 1.341 412 I HN 0.337 nan 8.210 nan 0.000 0.455 413 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 413 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 413 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 413 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758