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 1ooc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHSDSNGS QDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKAcKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGcGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.540 177.584 -0.074 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 E N 0.028 120.204 120.200 -0.040 0.000 2.280 2 E HA 0.620 4.970 4.350 -0.000 0.000 0.261 2 E C -1.270 175.320 176.600 -0.016 0.000 1.088 2 E CA -0.661 55.723 56.400 -0.027 0.000 0.915 2 E CB 1.414 31.103 29.700 -0.018 0.000 1.141 2 E HN 0.631 nan 8.360 nan 0.000 0.433 3 L N 2.398 123.615 121.223 -0.010 0.000 2.265 3 L HA 0.159 4.499 4.340 -0.000 0.000 0.289 3 L C 0.175 177.045 176.870 -0.001 0.000 1.033 3 L CA -0.152 54.688 54.840 0.000 0.000 0.814 3 L CB 1.468 43.530 42.059 0.004 0.000 1.203 3 L HN 0.599 nan 8.230 nan 0.000 0.423 4 V N 1.650 121.564 119.914 0.000 0.000 2.521 4 V HA 0.090 4.210 4.120 -0.000 0.000 0.239 4 V C 0.977 177.066 176.094 -0.007 0.000 1.053 4 V CA 0.873 63.170 62.300 -0.006 0.000 1.073 4 V CB -0.034 31.783 31.823 -0.010 0.000 0.746 4 V HN 0.859 nan 8.190 nan 0.000 0.476 5 S N 0.658 116.354 115.700 -0.006 0.000 2.465 5 S HA 0.079 4.548 4.470 -0.000 0.000 0.280 5 S C 0.595 175.196 174.600 0.001 0.000 1.232 5 S CA -0.267 57.927 58.200 -0.010 0.000 1.066 5 S CB 0.696 63.887 63.200 -0.014 0.000 0.929 5 S HN 0.369 nan 8.310 nan 0.000 0.494 6 D N 2.795 123.194 120.400 -0.001 0.000 2.234 6 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 6 D C 1.332 177.644 176.300 0.019 0.000 0.962 6 D CA 0.881 54.886 54.000 0.009 0.000 0.855 6 D CB 0.117 40.920 40.800 0.005 0.000 0.951 6 D HN 0.685 nan 8.370 nan 0.000 0.500 7 K N 0.388 120.797 120.400 0.015 0.000 2.525 7 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 7 K C 1.765 178.397 176.600 0.054 0.000 1.029 7 K CA 0.206 56.514 56.287 0.035 0.000 1.029 7 K CB 0.333 32.845 32.500 0.021 0.000 0.814 7 K HN -0.027 nan 8.250 nan 0.000 0.503 8 A N 1.328 124.172 122.820 0.041 0.000 2.024 8 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 8 A C 1.838 179.470 177.584 0.080 0.000 1.164 8 A CA 0.984 53.053 52.037 0.054 0.000 0.643 8 A CB -0.258 18.768 19.000 0.044 0.000 0.806 8 A HN 0.174 nan 8.150 nan 0.000 0.451 9 L N 0.114 121.381 121.223 0.074 0.000 2.599 9 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 9 L C 0.460 177.391 176.870 0.100 0.000 1.141 9 L CA 0.641 55.529 54.840 0.079 0.000 0.877 9 L CB -1.044 41.049 42.059 0.058 0.000 1.009 9 L HN 0.519 nan 8.230 nan 0.000 0.447 10 E N 0.345 120.624 120.200 0.131 0.000 2.392 10 E HA 0.147 4.496 4.350 -0.000 0.000 0.259 10 E C 0.337 177.066 176.600 0.214 0.000 1.108 10 E CA -0.129 56.369 56.400 0.163 0.000 0.916 10 E CB 0.969 30.800 29.700 0.219 0.000 0.989 10 E HN 0.140 nan 8.360 nan 0.000 0.432 11 S N 0.114 115.873 115.700 0.099 0.000 2.664 11 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 11 S C -0.107 174.266 174.600 -0.379 0.000 1.099 11 S CA -0.999 57.206 58.200 0.007 0.000 1.003 11 S CB 1.605 64.775 63.200 -0.051 0.000 1.092 11 S HN 0.627 nan 8.310 nan 0.000 0.525 12 A N 2.221 124.616 122.820 -0.708 0.000 2.547 12 A HA 0.479 4.799 4.320 -0.000 0.000 0.233 12 A C -1.922 175.103 177.584 -0.932 0.000 1.067 12 A CA -0.865 50.198 52.037 -1.623 0.000 0.763 12 A CB -0.980 17.332 19.000 -1.146 0.000 1.007 12 A HN 0.762 nan 8.150 nan 0.000 0.506 13 P HA 0.072 nan 4.420 nan 0.000 0.272 13 P C 1.039 178.137 177.300 -0.337 0.000 1.230 13 P CA 0.461 63.333 63.100 -0.379 0.000 0.788 13 P CB 0.401 32.024 31.700 -0.129 0.000 0.949 14 T N -1.420 112.981 114.554 -0.256 0.000 2.778 14 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 14 T C 0.949 175.533 174.700 -0.194 0.000 1.050 14 T CA 0.839 62.809 62.100 -0.218 0.000 1.137 14 T CB -1.012 67.788 68.868 -0.114 0.000 0.860 14 T HN 0.205 nan 8.240 nan 0.000 0.468 15 V N 2.300 122.111 119.914 -0.171 0.000 2.555 15 V HA 0.616 4.736 4.120 -0.000 0.000 0.286 15 V C 1.047 176.867 176.094 -0.458 0.000 1.044 15 V CA 0.094 62.258 62.300 -0.227 0.000 1.026 15 V CB -0.290 31.466 31.823 -0.111 0.000 0.981 15 V HN 1.040 nan 8.190 nan 0.000 0.480 16 G N 3.748 111.695 108.800 -1.422 0.000 2.539 16 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 16 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 16 G C -0.531 173.892 174.900 -0.795 0.000 1.258 16 G CA -0.295 44.232 45.100 -0.954 0.000 0.846 16 G HN 0.661 nan 8.290 nan 0.000 0.647 17 W N 0.732 121.956 121.300 -0.126 0.000 2.519 17 W HA 0.270 4.930 4.660 0.000 0.000 0.266 17 W C 2.648 179.258 176.519 0.152 0.000 1.253 17 W CA 1.309 58.732 57.345 0.130 0.000 1.274 17 W CB 0.101 29.680 29.460 0.198 0.000 1.114 17 W HN 0.963 nan 8.180 nan 0.000 0.596 18 A N -0.773 122.195 122.820 0.246 0.000 2.248 18 A HA -0.031 4.289 4.320 -0.000 0.000 0.210 18 A C 1.580 179.286 177.584 0.202 0.000 1.174 18 A CA 1.427 53.579 52.037 0.192 0.000 0.750 18 A CB -0.395 18.688 19.000 0.137 0.000 0.780 18 A HN 0.099 nan 8.150 nan 0.000 0.478 19 S N -0.502 115.273 115.700 0.125 0.000 2.730 19 S HA 0.175 4.645 4.470 -0.000 0.000 0.244 19 S C 0.074 174.843 174.600 0.281 0.000 1.022 19 S CA -0.365 57.899 58.200 0.106 0.000 1.014 19 S CB 0.242 63.325 63.200 -0.194 0.000 0.963 19 S HN 0.507 nan 8.310 nan 0.000 0.540 20 Q N 1.892 121.903 119.800 0.351 0.000 2.245 20 Q HA 0.364 4.704 4.340 -0.000 0.000 0.256 20 Q C -0.044 176.126 176.000 0.284 0.000 0.942 20 Q CA -0.229 55.799 55.803 0.375 0.000 0.896 20 Q CB 0.997 30.047 28.738 0.521 0.000 1.272 20 Q HN 0.267 nan 8.270 nan 0.000 0.442 21 N N 0.566 119.370 118.700 0.174 0.000 2.738 21 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 21 N C -0.492 174.978 175.510 -0.067 0.000 1.047 21 N CA 1.402 54.451 53.050 -0.001 0.000 0.707 21 N CB -0.871 37.532 38.487 -0.140 0.000 0.937 21 N HN 1.033 nan 8.380 nan 0.000 0.545 22 G N -1.612 107.182 108.800 -0.010 0.000 2.428 22 G HA2 0.192 4.151 3.960 -0.000 0.000 0.681 22 G HA3 0.192 4.151 3.960 -0.000 0.000 0.681 22 G C -1.084 173.924 174.900 0.180 0.000 1.340 22 G CA -0.593 44.404 45.100 -0.172 0.000 0.915 22 G HN 0.219 nan 8.290 nan 0.000 0.645 23 F N 0.361 120.223 119.950 -0.146 0.000 2.425 23 F HA 0.723 5.251 4.527 0.001 0.000 0.331 23 F C 1.089 176.880 175.800 -0.015 0.000 1.085 23 F CA -1.154 56.824 58.000 -0.037 0.000 1.028 23 F CB 2.157 41.136 39.000 -0.035 0.000 1.177 23 F HN 0.355 nan 8.300 nan 0.000 0.487 24 T N 1.068 115.761 114.554 0.232 0.000 2.753 24 T HA 0.345 4.695 4.350 -0.000 0.000 0.297 24 T C 0.721 175.511 174.700 0.150 0.000 0.981 24 T CA -0.355 61.870 62.100 0.210 0.000 0.956 24 T CB 0.499 69.516 68.868 0.248 0.000 0.936 24 T HN 0.684 nan 8.240 nan 0.000 0.463 25 T N -0.278 114.368 114.554 0.152 0.000 3.040 25 T HA 0.495 4.845 4.350 -0.000 0.000 0.266 25 T C 1.354 176.140 174.700 0.145 0.000 1.005 25 T CA -0.026 62.157 62.100 0.139 0.000 0.906 25 T CB 0.063 69.004 68.868 0.121 0.000 1.082 25 T HN 0.864 nan 8.240 nan 0.000 0.531 26 G N 1.444 110.335 108.800 0.152 0.000 2.581 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.291 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.291 26 G C 0.844 175.807 174.900 0.105 0.000 1.277 26 G CA -0.098 45.082 45.100 0.134 0.000 0.959 26 G HN 1.071 nan 8.290 nan 0.000 0.554 27 G N 0.041 108.902 108.800 0.102 0.000 3.327 27 G HA2 0.542 4.502 3.960 -0.000 0.000 0.240 27 G HA3 0.542 4.502 3.960 -0.000 0.000 0.240 27 G C 1.631 176.582 174.900 0.085 0.000 1.222 27 G CA 1.662 46.816 45.100 0.091 0.000 0.871 27 G HN 1.741 nan 8.290 nan 0.000 0.525 28 A N 1.274 124.147 122.820 0.088 0.000 1.915 28 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 28 A C 2.561 180.182 177.584 0.061 0.000 1.198 28 A CA 2.173 54.257 52.037 0.078 0.000 0.647 28 A CB -0.627 18.423 19.000 0.084 0.000 0.825 28 A HN 0.945 nan 8.150 nan 0.000 0.456 29 A N -0.773 122.081 122.820 0.057 0.000 2.258 29 A HA 0.533 4.853 4.320 -0.000 0.000 0.206 29 A C 1.137 178.745 177.584 0.040 0.000 1.222 29 A CA 0.704 52.768 52.037 0.044 0.000 0.822 29 A CB -1.304 17.721 19.000 0.041 0.000 0.804 29 A HN 1.186 nan 8.150 nan 0.000 0.483 30 A N 0.670 123.519 122.820 0.047 0.000 2.483 30 A HA 0.451 4.771 4.320 -0.000 0.000 0.238 30 A C 1.027 178.623 177.584 0.020 0.000 1.070 30 A CA 0.551 52.615 52.037 0.044 0.000 0.770 30 A CB -0.249 18.789 19.000 0.064 0.000 1.008 30 A HN 0.836 nan 8.150 nan 0.000 0.497 31 T N -0.583 113.976 114.554 0.008 0.000 2.874 31 T HA 0.361 4.710 4.350 -0.000 0.000 0.281 31 T C 1.424 176.098 174.700 -0.044 0.000 0.994 31 T CA 0.086 62.179 62.100 -0.012 0.000 1.015 31 T CB 0.928 69.789 68.868 -0.011 0.000 1.028 31 T HN 1.378 nan 8.240 nan 0.000 0.523 32 S N 0.465 116.135 115.700 -0.050 0.000 2.402 32 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 32 S C 1.066 175.578 174.600 -0.145 0.000 1.030 32 S CA 1.598 59.751 58.200 -0.078 0.000 1.003 32 S CB -0.916 62.249 63.200 -0.058 0.000 0.813 32 S HN 0.830 nan 8.310 nan 0.000 0.477 33 D N 1.486 121.805 120.400 -0.136 0.000 2.363 33 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 33 D C 0.886 176.982 176.300 -0.341 0.000 0.994 33 D CA 0.562 54.446 54.000 -0.193 0.000 0.890 33 D CB -0.325 40.421 40.800 -0.090 0.000 0.906 33 D HN 0.632 nan 8.370 nan 0.000 0.530 34 N N -0.078 118.462 118.700 -0.266 0.000 2.275 34 N HA 0.237 4.977 4.740 -0.000 0.000 0.236 34 N C -0.626 174.776 175.510 -0.180 0.000 1.154 34 N CA -0.083 52.869 53.050 -0.164 0.000 0.866 34 N CB 1.070 39.608 38.487 0.085 0.000 1.093 34 N HN 0.043 nan 8.380 nan 0.000 0.515 35 I N 1.750 122.066 120.570 -0.423 0.000 2.390 35 I HA 0.291 4.461 4.170 -0.000 0.000 0.283 35 I C -0.920 175.000 176.117 -0.329 0.000 1.016 35 I CA -0.628 60.564 61.300 -0.180 0.000 1.151 35 I CB 0.313 38.254 38.000 -0.098 0.000 1.293 35 I HN -0.031 nan 8.210 nan 0.000 0.458 36 Y N 5.997 126.321 120.300 0.039 0.000 2.618 36 Y HA 0.662 5.212 4.550 -0.001 0.000 0.326 36 Y C 0.237 176.163 175.900 0.043 0.000 1.168 36 Y CA -1.266 56.860 58.100 0.043 0.000 1.269 36 Y CB 1.312 39.807 38.460 0.059 0.000 1.388 36 Y HN 0.239 nan 8.280 nan 0.000 0.528 37 I N 2.204 122.905 120.570 0.218 0.000 2.603 37 I HA 0.209 4.379 4.170 -0.000 0.000 0.276 37 I C -1.126 175.060 176.117 0.114 0.000 1.133 37 I CA -0.680 60.692 61.300 0.121 0.000 1.070 37 I CB 1.067 39.103 38.000 0.059 0.000 1.215 37 I HN 0.377 nan 8.210 nan 0.000 0.487 38 V N 1.999 121.986 119.914 0.122 0.000 2.785 38 V HA 0.637 4.756 4.120 -0.000 0.000 0.300 38 V C 0.860 176.964 176.094 0.017 0.000 1.062 38 V CA 0.419 62.781 62.300 0.102 0.000 1.029 38 V CB 1.419 33.355 31.823 0.189 0.000 1.024 38 V HN 0.814 nan 8.190 nan 0.000 0.477 39 T N -0.935 113.625 114.554 0.010 0.000 3.087 39 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 39 T C 0.184 174.863 174.700 -0.036 0.000 0.956 39 T CA 0.300 62.379 62.100 -0.036 0.000 0.894 39 T CB -0.715 68.139 68.868 -0.023 0.000 1.160 39 T HN 1.147 nan 8.240 nan 0.000 0.532 40 N N -0.557 118.147 118.700 0.006 0.000 2.927 40 N HA 0.421 5.161 4.740 -0.000 0.000 0.248 40 N C 0.275 175.840 175.510 0.091 0.000 1.443 40 N CA -0.907 52.156 53.050 0.021 0.000 0.870 40 N CB 0.498 38.996 38.487 0.018 0.000 1.444 40 N HN -0.132 nan 8.380 nan 0.000 0.519 41 I N 0.567 121.198 120.570 0.101 0.000 2.208 41 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 41 I C 1.483 177.692 176.117 0.155 0.000 1.097 41 I CA 1.819 63.222 61.300 0.172 0.000 1.363 41 I CB -0.876 37.196 38.000 0.121 0.000 1.051 41 I HN 0.641 nan 8.210 nan 0.000 0.413 42 S N 0.405 116.158 115.700 0.087 0.000 2.365 42 S HA -0.271 4.199 4.470 -0.000 0.000 0.221 42 S C 1.891 176.528 174.600 0.062 0.000 1.037 42 S CA 1.819 60.052 58.200 0.055 0.000 1.060 42 S CB -0.723 62.498 63.200 0.036 0.000 0.974 42 S HN 0.572 nan 8.310 nan 0.000 0.427 43 E N 0.258 120.507 120.200 0.082 0.000 2.097 43 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 43 E C 1.834 178.502 176.600 0.114 0.000 1.000 43 E CA 1.184 57.636 56.400 0.088 0.000 0.804 43 E CB -0.275 29.486 29.700 0.100 0.000 0.740 43 E HN 0.413 nan 8.360 nan 0.000 0.454 44 F N 1.690 121.637 119.950 -0.005 0.000 2.046 44 F HA -0.263 4.264 4.527 0.000 0.000 0.297 44 F C 2.723 178.488 175.800 -0.059 0.000 1.123 44 F CA 2.123 60.120 58.000 -0.005 0.000 1.199 44 F CB -1.075 37.971 39.000 0.076 0.000 0.972 44 F HN 0.043 nan 8.300 nan 0.000 0.474 45 T N -2.975 111.496 114.554 -0.139 0.000 2.867 45 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 45 T C 2.327 176.896 174.700 -0.218 0.000 1.057 45 T CA 1.458 63.397 62.100 -0.269 0.000 1.136 45 T CB -1.014 67.774 68.868 -0.133 0.000 0.874 45 T HN 0.285 nan 8.240 nan 0.000 0.466 46 S N 1.274 116.897 115.700 -0.127 0.000 2.370 46 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 46 S C 2.376 176.850 174.600 -0.209 0.000 1.033 46 S CA 1.419 59.553 58.200 -0.109 0.000 1.011 46 S CB -0.926 62.253 63.200 -0.035 0.000 0.852 46 S HN 0.783 nan 8.310 nan 0.000 0.457 47 A N 1.263 123.872 122.820 -0.352 0.000 1.872 47 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 47 A C 2.112 179.334 177.584 -0.602 0.000 1.187 47 A CA 1.140 52.704 52.037 -0.789 0.000 0.614 47 A CB -0.864 17.528 19.000 -1.013 0.000 0.826 47 A HN 0.543 nan 8.150 nan 0.000 0.442 48 L N 1.229 122.154 121.223 -0.497 0.000 2.270 48 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 48 L C 2.544 179.257 176.870 -0.262 0.000 1.107 48 L CA 1.389 55.984 54.840 -0.407 0.000 0.772 48 L CB -0.545 41.190 42.059 -0.540 0.000 0.902 48 L HN 0.590 nan 8.230 nan 0.000 0.439 49 S N -0.563 115.001 115.700 -0.226 0.000 2.603 49 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 49 S C 1.875 176.421 174.600 -0.090 0.000 0.972 49 S CA 0.491 58.609 58.200 -0.137 0.000 0.935 49 S CB -0.199 62.937 63.200 -0.107 0.000 0.769 49 S HN 0.358 nan 8.310 nan 0.000 0.536 50 A N 1.332 124.094 122.820 -0.097 0.000 2.209 50 A HA 0.468 4.788 4.320 -0.000 0.000 0.212 50 A C 1.817 179.388 177.584 -0.022 0.000 1.158 50 A CA 0.719 52.745 52.037 -0.020 0.000 0.742 50 A CB -1.505 17.518 19.000 0.038 0.000 0.790 50 A HN 1.207 nan 8.150 nan 0.000 0.472 51 G N -0.537 108.230 108.800 -0.055 0.000 2.634 51 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.309 51 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.309 51 G C 1.298 176.183 174.900 -0.025 0.000 1.265 51 G CA 1.137 46.210 45.100 -0.045 0.000 0.998 51 G HN 1.559 nan 8.290 nan 0.000 0.551 52 A N 0.500 123.311 122.820 -0.014 0.000 2.264 52 A HA 0.346 4.665 4.320 -0.000 0.000 0.207 52 A C 1.059 178.648 177.584 0.009 0.000 1.196 52 A CA 1.762 53.796 52.037 -0.004 0.000 0.778 52 A CB -0.337 18.662 19.000 -0.003 0.000 0.779 52 A HN 0.604 nan 8.150 nan 0.000 0.483 53 E N 0.181 120.391 120.200 0.016 0.000 2.354 53 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 53 E C 0.288 176.916 176.600 0.047 0.000 1.036 53 E CA -0.245 56.174 56.400 0.033 0.000 0.876 53 E CB 0.882 30.609 29.700 0.045 0.000 1.009 53 E HN 0.408 nan 8.360 nan 0.000 0.416 54 A N 4.317 127.167 122.820 0.050 0.000 2.548 54 A HA 0.084 4.404 4.320 -0.000 0.000 0.247 54 A C -0.071 177.567 177.584 0.090 0.000 1.067 54 A CA 0.434 52.508 52.037 0.062 0.000 0.757 54 A CB -0.087 18.945 19.000 0.054 0.000 0.996 54 A HN 0.592 nan 8.150 nan 0.000 0.504 55 K N 2.163 122.628 120.400 0.108 0.000 2.527 55 K HA 0.696 5.016 4.320 -0.000 0.000 0.260 55 K C -1.782 174.917 176.600 0.164 0.000 0.937 55 K CA -0.723 55.668 56.287 0.173 0.000 0.826 55 K CB 1.618 34.239 32.500 0.202 0.000 1.359 55 K HN 0.419 nan 8.250 nan 0.000 0.434 56 I N 3.943 124.636 120.570 0.204 0.000 2.420 56 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 56 I C -0.705 175.559 176.117 0.244 0.000 1.019 56 I CA -0.845 60.557 61.300 0.171 0.000 1.130 56 I CB 1.310 39.378 38.000 0.113 0.000 1.262 56 I HN 0.498 nan 8.210 nan 0.000 0.454 57 I N 6.414 127.118 120.570 0.223 0.000 2.307 57 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 57 I C -0.099 176.132 176.117 0.189 0.000 1.021 57 I CA -0.410 61.041 61.300 0.251 0.000 1.224 57 I CB 0.966 39.120 38.000 0.258 0.000 1.376 57 I HN 0.496 nan 8.210 nan 0.000 0.470 58 Q N 6.052 125.944 119.800 0.153 0.000 2.296 58 Q HA 0.439 4.779 4.340 -0.000 0.000 0.257 58 Q C -0.695 175.320 176.000 0.024 0.000 0.942 58 Q CA -0.621 55.225 55.803 0.072 0.000 0.939 58 Q CB 2.022 30.791 28.738 0.051 0.000 1.198 58 Q HN 0.465 nan 8.270 nan 0.000 0.429 59 I N 3.241 123.778 120.570 -0.055 0.000 2.325 59 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 59 I C 0.117 176.135 176.117 -0.164 0.000 1.019 59 I CA -0.306 60.887 61.300 -0.179 0.000 1.302 59 I CB 0.692 38.470 38.000 -0.370 0.000 1.401 59 I HN 0.419 nan 8.210 nan 0.000 0.485 60 K N 5.602 125.913 120.400 -0.149 0.000 2.425 60 K HA 0.570 4.890 4.320 -0.000 0.000 0.259 60 K C 0.108 176.621 176.600 -0.145 0.000 0.978 60 K CA 0.099 56.315 56.287 -0.119 0.000 0.883 60 K CB 1.251 33.709 32.500 -0.069 0.000 1.110 60 K HN 0.915 nan 8.250 nan 0.000 0.436 61 G N 2.470 111.177 108.800 -0.155 0.000 2.632 61 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.224 61 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.224 61 G C -0.797 173.974 174.900 -0.215 0.000 1.341 61 G CA -0.466 44.541 45.100 -0.155 0.000 0.880 61 G HN 0.514 nan 8.290 nan 0.000 0.566 62 T N 1.398 115.841 114.554 -0.184 0.000 2.806 62 T HA 0.547 4.896 4.350 -0.000 0.000 0.290 62 T C 0.446 175.032 174.700 -0.190 0.000 0.966 62 T CA -0.217 61.762 62.100 -0.202 0.000 1.060 62 T CB 0.931 69.715 68.868 -0.139 0.000 0.927 62 T HN 0.522 nan 8.240 nan 0.000 0.485 63 I N 3.549 123.972 120.570 -0.246 0.000 2.328 63 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 63 I C 0.202 176.324 176.117 0.008 0.000 1.012 63 I CA -0.887 60.330 61.300 -0.140 0.000 1.195 63 I CB 1.099 38.965 38.000 -0.222 0.000 1.350 63 I HN 0.619 nan 8.210 nan 0.000 0.464 64 D N 7.010 127.417 120.400 0.012 0.000 2.441 64 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 64 D C 1.306 177.639 176.300 0.056 0.000 1.156 64 D CA -0.267 53.750 54.000 0.029 0.000 0.896 64 D CB 0.550 41.343 40.800 -0.012 0.000 1.028 64 D HN 0.435 nan 8.370 nan 0.000 0.509 65 I N 1.952 122.587 120.570 0.107 0.000 2.502 65 I HA -0.291 3.879 4.170 -0.000 0.000 0.258 65 I C 2.139 178.312 176.117 0.094 0.000 1.172 65 I CA 1.148 62.522 61.300 0.122 0.000 1.430 65 I CB -0.259 37.818 38.000 0.128 0.000 1.086 65 I HN 0.381 nan 8.210 nan 0.000 0.440 66 S N 0.591 116.299 115.700 0.013 0.000 2.522 66 S HA 0.053 4.523 4.470 -0.000 0.000 0.227 66 S C 1.784 176.310 174.600 -0.123 0.000 0.986 66 S CA 0.503 58.599 58.200 -0.174 0.000 0.929 66 S CB -0.138 62.797 63.200 -0.441 0.000 0.769 66 S HN 0.607 nan 8.310 nan 0.000 0.529 67 G N 0.672 109.442 108.800 -0.049 0.000 2.225 67 G HA2 0.037 3.997 3.960 -0.000 0.000 0.267 67 G HA3 0.037 3.997 3.960 -0.000 0.000 0.267 67 G C 1.202 176.066 174.900 -0.061 0.000 1.024 67 G CA 0.609 45.688 45.100 -0.035 0.000 0.784 67 G HN 1.832 nan 8.290 nan 0.000 0.507 68 G N -2.515 106.233 108.800 -0.086 0.000 2.284 68 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.247 68 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.247 68 G C 0.428 175.260 174.900 -0.112 0.000 1.012 68 G CA 0.823 45.872 45.100 -0.085 0.000 0.618 68 G HN 1.713 nan 8.290 nan 0.000 0.521 69 T N 4.803 119.272 114.554 -0.141 0.000 2.762 69 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 69 T C -1.979 172.558 174.700 -0.272 0.000 0.977 69 T CA -0.644 61.365 62.100 -0.151 0.000 0.961 69 T CB 2.158 70.965 68.868 -0.102 0.000 0.944 69 T HN 0.297 nan 8.240 nan 0.000 0.481 70 P HA 0.030 nan 4.420 nan 0.000 0.267 70 P C -0.650 176.473 177.300 -0.294 0.000 1.200 70 P CA -0.397 62.502 63.100 -0.335 0.000 0.772 70 P CB 0.415 32.016 31.700 -0.165 0.000 0.855 71 Y N 0.575 120.855 120.300 -0.034 0.000 2.620 71 Y HA -0.016 4.534 4.550 -0.001 0.000 0.330 71 Y C 2.364 178.262 175.900 -0.003 0.000 1.186 71 Y CA 0.480 58.559 58.100 -0.034 0.000 1.467 71 Y CB -0.459 37.967 38.460 -0.057 0.000 1.262 71 Y HN 0.455 nan 8.280 nan 0.000 0.550 72 T N -1.231 113.416 114.554 0.155 0.000 2.809 72 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 72 T C 0.116 174.895 174.700 0.133 0.000 1.039 72 T CA 1.489 63.654 62.100 0.108 0.000 1.141 72 T CB -0.203 68.714 68.868 0.081 0.000 0.869 72 T HN 0.720 nan 8.240 nan 0.000 0.437 73 D N -1.553 118.939 120.400 0.153 0.000 2.825 73 D HA 0.318 4.957 4.640 -0.000 0.000 0.327 73 D C 0.458 176.882 176.300 0.207 0.000 1.277 73 D CA -0.900 53.210 54.000 0.184 0.000 0.950 73 D CB -0.204 40.701 40.800 0.174 0.000 1.438 73 D HN -0.068 nan 8.370 nan 0.000 0.526 74 F N 0.775 120.804 119.950 0.131 0.000 2.095 74 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 74 F C 2.268 178.149 175.800 0.135 0.000 1.104 74 F CA 2.405 60.512 58.000 0.179 0.000 1.232 74 F CB -0.438 38.667 39.000 0.176 0.000 0.987 74 F HN 0.461 nan 8.300 nan 0.000 0.475 75 A N -0.081 122.902 122.820 0.272 0.000 1.865 75 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 75 A C 1.995 179.553 177.584 -0.045 0.000 1.191 75 A CA 2.131 54.245 52.037 0.130 0.000 0.623 75 A CB -1.384 17.708 19.000 0.154 0.000 0.826 75 A HN 0.505 nan 8.150 nan 0.000 0.444 76 D N -0.994 119.405 120.400 -0.003 0.000 2.106 76 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 76 D C 2.135 178.324 176.300 -0.184 0.000 0.997 76 D CA 1.971 55.961 54.000 -0.017 0.000 0.834 76 D CB -0.362 40.491 40.800 0.089 0.000 0.956 76 D HN 0.582 nan 8.370 nan 0.000 0.448 77 Q N -0.153 119.423 119.800 -0.372 0.000 2.061 77 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 77 Q C 2.216 177.588 176.000 -1.046 0.000 0.984 77 Q CA 1.652 56.846 55.803 -1.016 0.000 0.846 77 Q CB -0.090 28.069 28.738 -0.965 0.000 0.902 77 Q HN 0.205 nan 8.270 nan 0.000 0.421 78 K N -0.356 119.508 120.400 -0.893 0.000 2.044 78 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 78 K C 1.935 178.223 176.600 -0.521 0.000 1.049 78 K CA 1.326 57.099 56.287 -0.857 0.000 0.927 78 K CB -0.237 32.001 32.500 -0.438 0.000 0.713 78 K HN 0.252 nan 8.250 nan 0.000 0.443 79 A N 1.334 123.956 122.820 -0.330 0.000 1.865 79 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 79 A C 2.082 179.547 177.584 -0.198 0.000 1.191 79 A CA 1.752 53.671 52.037 -0.196 0.000 0.623 79 A CB -0.395 18.541 19.000 -0.106 0.000 0.826 79 A HN 0.372 nan 8.150 nan 0.000 0.444 80 R N -0.571 119.802 120.500 -0.212 0.000 2.156 80 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 80 R C 2.402 178.605 176.300 -0.160 0.000 1.040 80 R CA 1.092 57.124 56.100 -0.112 0.000 1.013 80 R CB -0.191 30.151 30.300 0.071 0.000 0.931 80 R HN 0.659 nan 8.270 nan 0.000 0.465 81 S N 0.591 116.040 115.700 -0.419 0.000 2.470 81 S HA 0.006 4.475 4.470 -0.000 0.000 0.225 81 S C 0.906 175.285 174.600 -0.369 0.000 1.006 81 S CA 0.255 58.208 58.200 -0.412 0.000 0.934 81 S CB 0.202 62.914 63.200 -0.813 0.000 0.778 81 S HN 0.053 nan 8.310 nan 0.000 0.517 82 Q N 2.335 121.884 119.800 -0.418 0.000 2.534 82 Q HA 0.311 4.651 4.340 -0.000 0.000 0.223 82 Q C -0.575 175.322 176.000 -0.172 0.000 1.239 82 Q CA -0.020 55.612 55.803 -0.285 0.000 0.936 82 Q CB 0.018 28.588 28.738 -0.280 0.000 1.457 82 Q HN 0.461 nan 8.270 nan 0.000 0.547 83 I N 1.796 122.287 120.570 -0.132 0.000 2.452 83 I HA 0.085 4.254 4.170 -0.000 0.000 0.287 83 I C 0.642 176.692 176.117 -0.111 0.000 1.079 83 I CA -0.141 61.097 61.300 -0.103 0.000 1.387 83 I CB -0.140 37.846 38.000 -0.024 0.000 1.404 83 I HN 0.247 nan 8.210 nan 0.000 0.522 84 N N 6.473 125.096 118.700 -0.128 0.000 2.479 84 N HA 0.392 5.132 4.740 -0.000 0.000 0.285 84 N C -0.655 174.772 175.510 -0.138 0.000 1.075 84 N CA -0.716 52.266 53.050 -0.113 0.000 0.967 84 N CB 1.719 40.146 38.487 -0.100 0.000 1.137 84 N HN 0.338 nan 8.380 nan 0.000 0.472 85 I N 3.839 124.351 120.570 -0.096 0.000 2.330 85 I HA 0.301 4.470 4.170 -0.000 0.000 0.289 85 I C -1.925 174.152 176.117 -0.067 0.000 1.001 85 I CA -2.579 58.670 61.300 -0.085 0.000 1.193 85 I CB 0.690 38.669 38.000 -0.035 0.000 1.345 85 I HN 0.320 nan 8.210 nan 0.000 0.461 86 P HA 0.200 nan 4.420 nan 0.000 0.274 86 P C -0.334 176.947 177.300 -0.033 0.000 1.237 86 P CA -0.400 62.666 63.100 -0.058 0.000 0.793 86 P CB 1.089 32.746 31.700 -0.072 0.000 0.977 87 A N 2.075 124.879 122.820 -0.027 0.000 2.507 87 A HA 0.037 4.357 4.320 -0.000 0.000 0.235 87 A C 0.713 178.299 177.584 0.004 0.000 1.070 87 A CA 0.090 52.116 52.037 -0.017 0.000 0.768 87 A CB -1.010 17.977 19.000 -0.022 0.000 1.011 87 A HN 0.761 nan 8.150 nan 0.000 0.502 88 N N 0.055 118.768 118.700 0.022 0.000 2.708 88 N HA -0.128 4.612 4.740 -0.000 0.000 0.255 88 N C -0.520 175.022 175.510 0.053 0.000 1.046 88 N CA 1.505 54.582 53.050 0.044 0.000 0.715 88 N CB -1.623 36.887 38.487 0.038 0.000 0.895 88 N HN 0.726 nan 8.380 nan 0.000 0.545 89 T N 0.251 114.840 114.554 0.058 0.000 2.893 89 T HA 0.571 4.921 4.350 -0.000 0.000 0.291 89 T C 0.155 174.910 174.700 0.090 0.000 1.028 89 T CA -0.314 61.825 62.100 0.065 0.000 0.995 89 T CB 2.378 71.267 68.868 0.034 0.000 1.051 89 T HN 0.065 nan 8.240 nan 0.000 0.470 90 T N 2.202 116.818 114.554 0.103 0.000 2.930 90 T HA 0.414 4.764 4.350 -0.000 0.000 0.313 90 T C -0.490 174.280 174.700 0.116 0.000 1.019 90 T CA -0.440 61.724 62.100 0.106 0.000 1.004 90 T CB 0.687 69.621 68.868 0.110 0.000 0.987 90 T HN 0.367 nan 8.240 nan 0.000 0.456 91 V N 5.542 125.526 119.914 0.117 0.000 2.304 91 V HA 0.490 4.609 4.120 -0.000 0.000 0.269 91 V C 0.053 176.203 176.094 0.093 0.000 1.036 91 V CA -0.711 61.687 62.300 0.163 0.000 0.840 91 V CB 0.648 32.613 31.823 0.237 0.000 1.036 91 V HN 0.792 nan 8.190 nan 0.000 0.466 92 I N 3.600 124.211 120.570 0.068 0.000 2.433 92 I HA 0.775 4.945 4.170 -0.000 0.000 0.292 92 I C 0.815 176.922 176.117 -0.017 0.000 1.001 92 I CA -0.363 60.943 61.300 0.010 0.000 1.119 92 I CB 1.542 39.545 38.000 0.005 0.000 1.289 92 I HN 0.665 nan 8.210 nan 0.000 0.438 93 G N 7.428 116.198 108.800 -0.050 0.000 2.467 93 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 93 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 93 G C -0.761 174.094 174.900 -0.076 0.000 1.227 93 G CA -0.580 44.469 45.100 -0.085 0.000 0.835 93 G HN 0.574 nan 8.290 nan 0.000 0.556 94 L N 2.294 123.467 121.223 -0.084 0.000 2.272 94 L HA 0.539 4.878 4.340 -0.000 0.000 0.289 94 L C 1.165 177.991 176.870 -0.075 0.000 1.032 94 L CA 0.323 55.122 54.840 -0.068 0.000 0.810 94 L CB 0.923 42.947 42.059 -0.057 0.000 1.205 94 L HN 1.058 nan 8.230 nan 0.000 0.422 95 G N 2.545 111.304 108.800 -0.068 0.000 2.569 95 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.259 95 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.259 95 G C 0.660 175.517 174.900 -0.071 0.000 1.263 95 G CA 0.266 45.326 45.100 -0.066 0.000 0.928 95 G HN 0.744 nan 8.290 nan 0.000 0.572 96 T N -2.698 111.816 114.554 -0.067 0.000 3.051 96 T HA 0.219 4.569 4.350 -0.000 0.000 0.255 96 T C 1.299 175.955 174.700 -0.073 0.000 1.085 96 T CA 1.612 63.674 62.100 -0.063 0.000 1.109 96 T CB 0.041 68.877 68.868 -0.054 0.000 0.921 96 T HN 0.919 nan 8.240 nan 0.000 0.488 97 D N 1.748 122.092 120.400 -0.094 0.000 2.491 97 D HA 0.421 5.061 4.640 -0.000 0.000 0.228 97 D C 0.375 176.584 176.300 -0.152 0.000 1.183 97 D CA -0.596 53.330 54.000 -0.123 0.000 0.827 97 D CB -0.389 40.335 40.800 -0.126 0.000 0.989 97 D HN 0.504 nan 8.370 nan 0.000 0.494 98 A N 0.912 123.645 122.820 -0.144 0.000 2.473 98 A HA 0.299 4.619 4.320 -0.000 0.000 0.282 98 A C 0.321 177.768 177.584 -0.229 0.000 1.163 98 A CA -0.105 51.803 52.037 -0.215 0.000 0.827 98 A CB -0.146 18.744 19.000 -0.183 0.000 1.098 98 A HN 0.280 nan 8.150 nan 0.000 0.515 99 K N 2.454 122.659 120.400 -0.326 0.000 2.426 99 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 99 K C -1.804 174.574 176.600 -0.371 0.000 0.941 99 K CA -0.590 55.560 56.287 -0.228 0.000 0.808 99 K CB 1.204 33.590 32.500 -0.190 0.000 1.265 99 K HN 0.416 nan 8.250 nan 0.000 0.432 100 F N 3.908 123.859 119.950 0.001 0.000 2.532 100 F HA 0.566 5.093 4.527 0.000 0.000 0.321 100 F C 0.025 175.841 175.800 0.027 0.000 1.089 100 F CA -0.740 57.237 58.000 -0.038 0.000 0.926 100 F CB 1.639 40.600 39.000 -0.065 0.000 1.168 100 F HN 0.400 nan 8.300 nan 0.000 0.459 101 I N -0.744 119.962 120.570 0.227 0.000 3.006 101 I HA 0.514 4.683 4.170 -0.000 0.000 0.306 101 I C -0.562 175.636 176.117 0.135 0.000 1.250 101 I CA -1.137 60.258 61.300 0.158 0.000 0.996 101 I CB 2.267 40.325 38.000 0.098 0.000 1.261 101 I HN 0.581 nan 8.210 nan 0.000 0.442 102 N N 1.755 120.536 118.700 0.134 0.000 2.725 102 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 102 N C -0.170 175.447 175.510 0.177 0.000 1.103 102 N CA 1.272 54.420 53.050 0.165 0.000 0.707 102 N CB -1.246 37.309 38.487 0.113 0.000 1.043 102 N HN 1.200 nan 8.380 nan 0.000 0.553 103 G N -2.091 106.764 108.800 0.093 0.000 2.682 103 G HA2 0.699 4.659 3.960 -0.000 0.000 0.303 103 G HA3 0.699 4.659 3.960 -0.000 0.000 0.303 103 G C -1.516 173.362 174.900 -0.036 0.000 1.341 103 G CA -0.194 44.902 45.100 -0.007 0.000 0.784 103 G HN 0.083 nan 8.290 nan 0.000 0.497 104 S N -0.599 115.044 115.700 -0.095 0.000 2.547 104 S HA 0.551 5.021 4.470 -0.000 0.000 0.281 104 S C -0.717 173.810 174.600 -0.121 0.000 1.118 104 S CA -0.503 57.654 58.200 -0.072 0.000 0.947 104 S CB 1.556 64.751 63.200 -0.009 0.000 1.053 104 S HN 0.518 nan 8.310 nan 0.000 0.482 105 L N 3.730 124.870 121.223 -0.139 0.000 2.260 105 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 105 L C -0.812 176.009 176.870 -0.081 0.000 1.057 105 L CA -0.505 54.243 54.840 -0.154 0.000 0.811 105 L CB 0.391 42.328 42.059 -0.203 0.000 1.184 105 L HN 0.450 nan 8.230 nan 0.000 0.429 106 I N 5.575 126.104 120.570 -0.069 0.000 2.339 106 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 106 I C 0.256 176.350 176.117 -0.038 0.000 0.994 106 I CA -0.340 60.935 61.300 -0.041 0.000 1.191 106 I CB 1.747 39.723 38.000 -0.039 0.000 1.343 106 I HN 0.496 nan 8.210 nan 0.000 0.458 107 I N 5.072 125.630 120.570 -0.020 0.000 2.523 107 I HA 0.140 4.310 4.170 -0.000 0.000 0.281 107 I C -0.183 175.929 176.117 -0.009 0.000 1.126 107 I CA -0.356 60.936 61.300 -0.014 0.000 1.187 107 I CB 0.608 38.610 38.000 0.002 0.000 1.478 107 I HN 0.421 nan 8.210 nan 0.000 0.522 108 D N 4.154 124.544 120.400 -0.018 0.000 2.396 108 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 108 D C 1.118 177.410 176.300 -0.013 0.000 1.121 108 D CA -0.355 53.637 54.000 -0.013 0.000 0.853 108 D CB 1.745 42.535 40.800 -0.017 0.000 1.043 108 D HN 0.542 nan 8.370 nan 0.000 0.500 109 G N 2.739 111.538 108.800 -0.003 0.000 3.234 109 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.221 109 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.221 109 G C 1.221 176.127 174.900 0.010 0.000 1.229 109 G CA 0.347 45.448 45.100 0.001 0.000 0.909 109 G HN 0.550 nan 8.290 nan 0.000 0.510 110 T N 0.662 115.218 114.554 0.002 0.000 2.821 110 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 110 T C 1.773 176.476 174.700 0.004 0.000 1.046 110 T CA 1.628 63.730 62.100 0.004 0.000 1.139 110 T CB -0.154 68.713 68.868 -0.002 0.000 0.871 110 T HN 0.466 nan 8.240 nan 0.000 0.454 111 D N -0.520 119.878 120.400 -0.003 0.000 2.395 111 D HA 0.277 4.917 4.640 -0.000 0.000 0.226 111 D C 1.251 177.549 176.300 -0.002 0.000 1.146 111 D CA 0.513 54.510 54.000 -0.005 0.000 0.830 111 D CB -0.645 40.146 40.800 -0.014 0.000 0.958 111 D HN 0.504 nan 8.370 nan 0.000 0.501 112 G N 0.247 109.050 108.800 0.005 0.000 2.143 112 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 112 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 112 G C 0.407 175.294 174.900 -0.023 0.000 0.981 112 G CA 0.170 45.276 45.100 0.010 0.000 0.665 112 G HN 0.444 nan 8.290 nan 0.000 0.528 113 T N 1.827 116.360 114.554 -0.035 0.000 2.933 113 T HA 0.406 4.756 4.350 -0.000 0.000 0.306 113 T C 0.404 175.022 174.700 -0.136 0.000 1.045 113 T CA 0.871 62.935 62.100 -0.060 0.000 1.143 113 T CB 0.868 69.710 68.868 -0.043 0.000 1.003 113 T HN 1.277 nan 8.240 nan 0.000 0.540 114 N N 2.115 120.726 118.700 -0.149 0.000 3.322 114 N HA 0.088 4.828 4.740 -0.000 0.000 0.233 114 N C -1.169 174.296 175.510 -0.074 0.000 1.399 114 N CA -0.711 52.177 53.050 -0.270 0.000 0.894 114 N CB 0.908 38.972 38.487 -0.704 0.000 1.440 114 N HN 0.691 nan 8.380 nan 0.000 0.503 115 N N 0.097 118.815 118.700 0.031 0.000 2.663 115 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 115 N C -1.700 173.877 175.510 0.111 0.000 1.109 115 N CA 0.494 53.616 53.050 0.120 0.000 0.701 115 N CB -0.863 37.671 38.487 0.077 0.000 0.879 115 N HN 0.405 nan 8.380 nan 0.000 0.550 116 V N 3.065 123.059 119.914 0.132 0.000 2.715 116 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 116 V C 0.665 176.857 176.094 0.164 0.000 1.054 116 V CA -0.592 61.777 62.300 0.116 0.000 0.928 116 V CB 2.201 34.069 31.823 0.074 0.000 1.007 116 V HN 0.262 nan 8.190 nan 0.000 0.437 117 I N 4.791 125.441 120.570 0.133 0.000 2.540 117 I HA 0.354 4.524 4.170 -0.000 0.000 0.280 117 I C -1.140 174.984 176.117 0.012 0.000 1.083 117 I CA -0.308 61.062 61.300 0.116 0.000 1.080 117 I CB 1.552 39.671 38.000 0.198 0.000 1.205 117 I HN 0.315 nan 8.210 nan 0.000 0.459 118 I N 5.729 126.272 120.570 -0.045 0.000 2.342 118 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 118 I C 0.168 176.188 176.117 -0.162 0.000 1.010 118 I CA -0.155 61.116 61.300 -0.048 0.000 1.308 118 I CB 1.068 39.047 38.000 -0.035 0.000 1.400 118 I HN 0.608 nan 8.210 nan 0.000 0.488 119 R N 4.147 124.572 120.500 -0.124 0.000 2.668 119 R HA 0.251 4.590 4.340 -0.000 0.000 0.272 119 R C -0.197 176.041 176.300 -0.103 0.000 1.019 119 R CA -0.773 55.209 56.100 -0.195 0.000 0.894 119 R CB 1.219 31.355 30.300 -0.273 0.000 1.228 119 R HN 0.609 nan 8.270 nan 0.000 0.460 120 N N 0.967 119.614 118.700 -0.089 0.000 2.705 120 N HA -0.178 4.561 4.740 -0.000 0.000 0.255 120 N C -1.440 174.043 175.510 -0.044 0.000 1.008 120 N CA 1.300 54.315 53.050 -0.057 0.000 0.742 120 N CB -0.601 37.829 38.487 -0.096 0.000 0.906 120 N HN 0.346 nan 8.380 nan 0.000 0.541 121 V N -1.848 118.054 119.914 -0.020 0.000 2.971 121 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 121 V C -0.719 175.415 176.094 0.066 0.000 1.130 121 V CA -1.220 61.086 62.300 0.010 0.000 0.964 121 V CB 1.808 33.665 31.823 0.057 0.000 1.029 121 V HN 0.146 nan 8.190 nan 0.000 0.427 122 Y N 4.074 124.344 120.300 -0.051 0.000 2.320 122 Y HA 0.795 5.345 4.550 -0.001 0.000 0.334 122 Y C -0.296 175.629 175.900 0.041 0.000 1.055 122 Y CA -1.288 56.795 58.100 -0.029 0.000 1.143 122 Y CB 1.504 39.931 38.460 -0.056 0.000 1.193 122 Y HN 0.718 nan 8.280 nan 0.000 0.477 123 I N 6.763 127.337 120.570 0.006 0.000 2.466 123 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 123 I C -0.684 175.442 176.117 0.015 0.000 1.033 123 I CA -0.692 60.678 61.300 0.117 0.000 1.123 123 I CB 1.496 39.502 38.000 0.010 0.000 1.237 123 I HN 0.540 nan 8.210 nan 0.000 0.460 124 Q N 5.225 125.182 119.800 0.262 0.000 2.288 124 Q HA 0.206 4.546 4.340 -0.000 0.000 0.258 124 Q C 0.201 176.277 176.000 0.125 0.000 0.957 124 Q CA -0.533 55.414 55.803 0.241 0.000 0.919 124 Q CB 1.091 30.042 28.738 0.355 0.000 1.185 124 Q HN 0.723 nan 8.270 nan 0.000 0.408 125 T N 3.215 117.794 114.554 0.042 0.000 2.923 125 T HA 0.138 4.488 4.350 -0.000 0.000 0.304 125 T C -2.158 172.662 174.700 0.200 0.000 1.044 125 T CA -1.170 60.955 62.100 0.041 0.000 1.141 125 T CB 0.288 69.082 68.868 -0.122 0.000 1.023 125 T HN 0.467 nan 8.240 nan 0.000 0.533 126 P HA 0.338 nan 4.420 nan 0.000 0.277 126 P C -0.608 176.882 177.300 0.317 0.000 1.240 126 P CA -0.711 62.530 63.100 0.235 0.000 0.798 126 P CB 0.660 32.473 31.700 0.187 0.000 0.979 127 I N 2.225 122.914 120.570 0.199 0.000 2.328 127 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 127 I C 0.559 176.739 176.117 0.106 0.000 1.012 127 I CA -0.605 60.737 61.300 0.070 0.000 1.195 127 I CB 0.459 38.344 38.000 -0.192 0.000 1.350 127 I HN 0.324 nan 8.210 nan 0.000 0.464 128 D N 5.819 126.296 120.400 0.128 0.000 2.401 128 D HA 0.027 4.667 4.640 -0.000 0.000 0.254 128 D C 1.206 177.528 176.300 0.037 0.000 1.192 128 D CA -0.055 54.052 54.000 0.179 0.000 0.885 128 D CB 1.477 42.349 40.800 0.121 0.000 1.147 128 D HN 0.405 nan 8.370 nan 0.000 0.478 129 V N 1.514 121.505 119.914 0.127 0.000 3.461 129 V HA 0.147 4.267 4.120 -0.000 0.000 0.267 129 V C 0.650 176.815 176.094 0.118 0.000 1.186 129 V CA 0.721 63.082 62.300 0.101 0.000 1.154 129 V CB -0.651 31.269 31.823 0.163 0.000 0.802 129 V HN 0.634 nan 8.190 nan 0.000 0.474 130 E N 1.054 121.349 120.200 0.158 0.000 3.074 130 E HA 0.395 4.745 4.350 -0.000 0.000 0.287 130 E C -3.043 173.677 176.600 0.199 0.000 1.194 130 E CA -1.675 54.846 56.400 0.202 0.000 0.836 130 E CB 1.512 31.393 29.700 0.301 0.000 1.468 130 E HN 0.353 nan 8.360 nan 0.000 0.383 131 P HA 0.067 nan 4.420 nan 0.000 0.276 131 P C -0.797 176.701 177.300 0.330 0.000 1.230 131 P CA -0.101 63.030 63.100 0.051 0.000 0.776 131 P CB 0.369 31.878 31.700 -0.318 0.000 0.888 132 H N 1.454 120.622 119.070 0.165 0.000 2.551 132 H HA 0.206 4.762 4.556 -0.000 0.000 0.358 132 H C -1.154 174.320 175.328 0.243 0.000 1.151 132 H CA -0.413 55.741 56.048 0.176 0.000 1.374 132 H CB 0.169 29.922 29.762 -0.016 0.000 1.473 132 H HN 0.375 nan 8.280 nan 0.000 0.574 133 Y N 1.515 121.837 120.300 0.037 0.000 2.369 133 Y HA 0.156 4.705 4.550 -0.000 0.000 0.337 133 Y C -0.224 175.560 175.900 -0.193 0.000 0.961 133 Y CA -0.800 57.115 58.100 -0.307 0.000 1.186 133 Y CB 0.913 38.983 38.460 -0.651 0.000 1.139 133 Y HN 0.604 nan 8.280 nan 0.000 0.494 134 E N 6.484 126.475 120.200 -0.349 0.000 2.201 134 E HA 0.012 4.362 4.350 -0.000 0.000 0.272 134 E C -0.200 176.305 176.600 -0.160 0.000 1.228 134 E CA -0.378 55.932 56.400 -0.149 0.000 1.305 134 E CB 0.149 29.765 29.700 -0.140 0.000 1.381 134 E HN 0.635 nan 8.360 nan 0.000 0.475 135 K N 0.502 120.981 120.400 0.131 0.000 2.396 135 K HA -0.265 4.055 4.320 -0.000 0.000 0.248 135 K C 0.858 177.478 176.600 0.034 0.000 1.076 135 K CA 1.325 57.766 56.287 0.257 0.000 1.162 135 K CB -0.379 32.212 32.500 0.152 0.000 0.743 135 K HN 0.567 nan 8.250 nan 0.000 0.490 136 G N 3.359 112.162 108.800 0.005 0.000 2.284 136 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.230 136 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.230 136 G C 0.536 175.371 174.900 -0.109 0.000 1.021 136 G CA 0.421 45.496 45.100 -0.040 0.000 0.619 136 G HN 0.751 nan 8.290 nan 0.000 0.510 137 D N 0.717 120.996 120.400 -0.201 0.000 2.433 137 D HA 0.443 5.083 4.640 -0.000 0.000 0.211 137 D C 1.648 177.718 176.300 -0.383 0.000 1.114 137 D CA 1.667 55.535 54.000 -0.221 0.000 0.837 137 D CB -0.061 40.636 40.800 -0.172 0.000 0.984 137 D HN 1.512 nan 8.370 nan 0.000 0.505 138 G N 0.326 108.706 108.800 -0.699 0.000 2.564 138 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.273 138 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.273 138 G C -0.231 173.968 174.900 -1.168 0.000 1.242 138 G CA -0.057 44.358 45.100 -1.141 0.000 0.951 138 G HN 0.260 nan 8.290 nan 0.000 0.564 139 W N 1.104 122.085 121.300 -0.530 0.000 2.218 139 W HA 0.577 5.237 4.660 -0.000 0.000 0.326 139 W C 0.248 176.524 176.519 -0.406 0.000 1.276 139 W CA -0.239 56.885 57.345 -0.369 0.000 1.210 139 W CB 0.717 30.084 29.460 -0.155 0.000 1.143 139 W HN 0.603 nan 8.180 nan 0.000 0.563 140 N N 1.804 120.337 118.700 -0.278 0.000 2.352 140 N HA 0.588 5.327 4.740 -0.000 0.000 0.291 140 N C -0.822 174.481 175.510 -0.346 0.000 1.040 140 N CA -0.729 52.071 53.050 -0.416 0.000 0.864 140 N CB 1.664 39.744 38.487 -0.677 0.000 1.440 140 N HN 0.429 nan 8.380 nan 0.000 0.483 141 A N 0.602 123.345 122.820 -0.128 0.000 2.271 141 A HA 0.427 4.747 4.320 -0.000 0.000 0.288 141 A C 0.905 178.479 177.584 -0.016 0.000 1.094 141 A CA -0.034 51.971 52.037 -0.054 0.000 0.828 141 A CB 0.696 19.696 19.000 -0.000 0.000 1.091 141 A HN 0.806 nan 8.150 nan 0.000 0.493 142 E N -0.307 119.772 120.200 -0.202 0.000 2.228 142 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 142 E C -0.451 175.796 176.600 -0.589 0.000 0.909 142 E CA 0.270 56.338 56.400 -0.554 0.000 0.911 142 E CB -0.044 28.993 29.700 -1.106 0.000 0.887 142 E HN 0.709 nan 8.360 nan 0.000 0.481 143 W N 2.525 123.870 121.300 0.074 0.000 2.376 143 W HA 0.358 5.018 4.660 -0.001 0.000 0.322 143 W C 0.049 176.600 176.519 0.052 0.000 1.160 143 W CA -0.987 56.374 57.345 0.027 0.000 1.218 143 W CB 0.475 29.909 29.460 -0.043 0.000 1.205 143 W HN -0.012 nan 8.180 nan 0.000 0.559 144 D N 0.507 121.047 120.400 0.234 0.000 2.567 144 D HA 0.547 5.187 4.640 -0.000 0.000 0.275 144 D C 0.697 177.042 176.300 0.076 0.000 1.195 144 D CA -0.563 53.510 54.000 0.122 0.000 1.087 144 D CB 0.240 41.083 40.800 0.071 0.000 1.165 144 D HN 0.329 nan 8.370 nan 0.000 0.609 145 A N -1.109 121.705 122.820 -0.010 0.000 1.956 145 A HA 0.275 4.595 4.320 -0.000 0.000 0.212 145 A C 0.915 178.470 177.584 -0.050 0.000 1.188 145 A CA 0.520 52.531 52.037 -0.044 0.000 0.675 145 A CB -0.267 18.664 19.000 -0.115 0.000 0.845 145 A HN 0.548 nan 8.150 nan 0.000 0.455 146 M N -0.115 119.461 119.600 -0.039 0.000 2.284 146 M HA 0.400 4.880 4.480 -0.000 0.000 0.281 146 M C -2.363 173.932 176.300 -0.008 0.000 1.083 146 M CA -0.546 54.731 55.300 -0.037 0.000 0.965 146 M CB 1.837 34.405 32.600 -0.054 0.000 1.717 146 M HN 0.214 nan 8.290 nan 0.000 0.479 147 N N 4.760 123.460 118.700 0.001 0.000 2.314 147 N HA 0.650 5.390 4.740 -0.000 0.000 0.294 147 N C -2.051 173.464 175.510 0.009 0.000 1.029 147 N CA -0.428 52.630 53.050 0.014 0.000 0.845 147 N CB 1.665 40.170 38.487 0.029 0.000 1.321 147 N HN 0.728 nan 8.380 nan 0.000 0.481 148 I N 2.293 122.873 120.570 0.017 0.000 2.411 148 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 148 I C 0.088 176.215 176.117 0.017 0.000 1.012 148 I CA -0.385 60.928 61.300 0.022 0.000 1.119 148 I CB 1.575 39.599 38.000 0.040 0.000 1.261 148 I HN 0.497 nan 8.210 nan 0.000 0.448 149 T N 3.300 117.858 114.554 0.006 0.000 2.654 149 T HA 0.334 4.683 4.350 -0.000 0.000 0.289 149 T C -0.291 174.408 174.700 -0.001 0.000 1.062 149 T CA -0.432 61.662 62.100 -0.010 0.000 1.041 149 T CB 1.012 69.855 68.868 -0.042 0.000 1.417 149 T HN 0.616 nan 8.240 nan 0.000 0.510 150 N N 0.541 119.232 118.700 -0.015 0.000 2.716 150 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 150 N C 0.865 176.394 175.510 0.032 0.000 1.033 150 N CA 1.942 54.992 53.050 0.000 0.000 0.727 150 N CB -1.636 36.848 38.487 -0.004 0.000 0.950 150 N HN 1.492 nan 8.380 nan 0.000 0.541 151 G N -2.103 106.729 108.800 0.053 0.000 2.199 151 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 151 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 151 G C 0.377 175.368 174.900 0.152 0.000 0.982 151 G CA 0.743 45.906 45.100 0.106 0.000 0.632 151 G HN 1.366 nan 8.290 nan 0.000 0.529 152 A N 0.577 123.449 122.820 0.088 0.000 2.603 152 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 152 A C 0.457 178.137 177.584 0.159 0.000 1.035 152 A CA 1.659 53.731 52.037 0.058 0.000 0.755 152 A CB -0.161 18.859 19.000 0.034 0.000 0.954 152 A HN 2.279 nan 8.150 nan 0.000 0.511 153 H N -1.687 117.483 119.070 0.167 0.000 3.016 153 H HA 0.636 5.192 4.556 -0.000 0.000 0.362 153 H C -0.314 175.183 175.328 0.282 0.000 1.233 153 H CA -0.606 55.578 56.048 0.226 0.000 1.124 153 H CB 0.577 30.529 29.762 0.316 0.000 1.850 153 H HN 0.750 nan 8.280 nan 0.000 0.549 154 H N -0.223 119.115 119.070 0.447 0.000 2.827 154 H HA -0.081 4.474 4.556 -0.001 0.000 0.330 154 H C -1.086 174.374 175.328 0.221 0.000 1.236 154 H CA 0.812 57.059 56.048 0.332 0.000 1.165 154 H CB -1.550 28.412 29.762 0.334 0.000 1.532 154 H HN 0.475 nan 8.280 nan 0.000 0.434 155 V N 0.810 120.881 119.914 0.261 0.000 2.581 155 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 155 V C -0.016 176.264 176.094 0.310 0.000 1.041 155 V CA -0.703 61.736 62.300 0.232 0.000 0.907 155 V CB 2.642 34.558 31.823 0.156 0.000 0.994 155 V HN 0.460 nan 8.190 nan 0.000 0.442 156 W N 6.346 127.684 121.300 0.064 0.000 2.463 156 W HA 0.640 5.299 4.660 -0.002 0.000 0.316 156 W C -1.362 175.157 176.519 0.000 0.000 1.004 156 W CA -1.343 56.020 57.345 0.030 0.000 1.309 156 W CB 1.079 30.561 29.460 0.037 0.000 1.288 156 W HN 0.286 nan 8.180 nan 0.000 0.423 157 I N 5.659 126.177 120.570 -0.087 0.000 2.304 157 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 157 I C -0.305 175.489 176.117 -0.539 0.000 1.018 157 I CA -0.280 60.851 61.300 -0.282 0.000 1.260 157 I CB 0.855 38.771 38.000 -0.139 0.000 1.390 157 I HN 0.410 nan 8.210 nan 0.000 0.475 158 D N 5.052 125.031 120.400 -0.702 0.000 2.879 158 D HA 0.317 4.957 4.640 -0.000 0.000 0.236 158 D C 0.068 176.159 176.300 -0.348 0.000 1.171 158 D CA -0.143 53.458 54.000 -0.665 0.000 0.868 158 D CB 0.993 41.091 40.800 -1.170 0.000 1.598 158 D HN 0.489 nan 8.370 nan 0.000 0.497 159 H N 0.831 119.719 119.070 -0.304 0.000 2.655 159 H HA -0.130 4.426 4.556 -0.000 0.000 0.313 159 H C -0.701 174.506 175.328 -0.202 0.000 1.141 159 H CA 0.672 56.587 56.048 -0.220 0.000 1.138 159 H CB -1.307 28.347 29.762 -0.180 0.000 1.446 159 H HN 0.062 nan 8.280 nan 0.000 0.415 160 V N 0.687 120.496 119.914 -0.174 0.000 2.732 160 V HA 0.405 4.525 4.120 -0.000 0.000 0.310 160 V C 0.820 176.795 176.094 -0.199 0.000 1.053 160 V CA -0.359 61.848 62.300 -0.155 0.000 0.957 160 V CB 2.361 34.084 31.823 -0.167 0.000 1.018 160 V HN 0.308 nan 8.190 nan 0.000 0.452 161 T N 4.711 119.135 114.554 -0.218 0.000 2.847 161 T HA 0.612 4.962 4.350 -0.000 0.000 0.291 161 T C -0.573 173.829 174.700 -0.496 0.000 0.998 161 T CA -0.092 61.804 62.100 -0.339 0.000 0.967 161 T CB 0.758 69.435 68.868 -0.318 0.000 0.954 161 T HN 0.370 nan 8.240 nan 0.000 0.441 162 I N 2.785 123.104 120.570 -0.418 0.000 2.362 162 I HA 0.638 4.807 4.170 -0.000 0.000 0.289 162 I C 0.138 176.012 176.117 -0.405 0.000 0.994 162 I CA -0.400 60.659 61.300 -0.402 0.000 1.158 162 I CB 1.671 39.501 38.000 -0.283 0.000 1.315 162 I HN 0.552 nan 8.210 nan 0.000 0.451 163 S N 3.304 118.753 115.700 -0.419 0.000 2.638 163 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 163 S C -0.132 174.398 174.600 -0.117 0.000 1.157 163 S CA -0.556 57.492 58.200 -0.253 0.000 0.826 163 S CB 1.791 64.872 63.200 -0.199 0.000 1.139 163 S HN 0.591 nan 8.310 nan 0.000 0.474 164 D N 1.128 121.506 120.400 -0.035 0.000 2.323 164 D HA 0.245 4.885 4.640 -0.000 0.000 0.209 164 D C 1.411 177.838 176.300 0.212 0.000 0.973 164 D CA 1.519 55.553 54.000 0.057 0.000 0.874 164 D CB -0.330 40.535 40.800 0.109 0.000 0.930 164 D HN 0.913 nan 8.370 nan 0.000 0.521 165 G N 1.885 110.809 108.800 0.208 0.000 2.574 165 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.286 165 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.286 165 G C 0.729 175.749 174.900 0.199 0.000 1.212 165 G CA 0.408 45.655 45.100 0.245 0.000 0.979 165 G HN 0.372 nan 8.290 nan 0.000 0.557 166 N N 0.505 119.319 118.700 0.189 0.000 2.609 166 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 166 N C 0.460 176.118 175.510 0.246 0.000 1.157 166 N CA 1.358 54.509 53.050 0.168 0.000 0.918 166 N CB 0.183 38.751 38.487 0.136 0.000 0.978 166 N HN 0.550 nan 8.380 nan 0.000 0.448 167 F N 2.136 122.176 119.950 0.150 0.000 2.646 167 F HA 0.282 4.808 4.527 -0.001 0.000 0.364 167 F C -0.276 175.668 175.800 0.239 0.000 1.137 167 F CA -0.710 57.388 58.000 0.163 0.000 1.085 167 F CB 0.967 40.074 39.000 0.178 0.000 1.331 167 F HN -0.104 nan 8.300 nan 0.000 0.472 168 T N 0.306 114.757 114.554 -0.171 0.000 2.943 168 T HA 0.252 4.601 4.350 -0.000 0.000 0.284 168 T C 0.726 175.157 174.700 -0.450 0.000 1.015 168 T CA -0.662 61.413 62.100 -0.042 0.000 1.042 168 T CB 1.477 70.366 68.868 0.036 0.000 1.055 168 T HN 0.363 nan 8.240 nan 0.000 0.500 169 D N 0.770 120.923 120.400 -0.411 0.000 2.280 169 D HA -0.123 4.516 4.640 -0.000 0.000 0.206 169 D C 1.575 177.397 176.300 -0.798 0.000 0.988 169 D CA 1.281 54.681 54.000 -1.001 0.000 0.886 169 D CB -0.085 40.345 40.800 -0.617 0.000 0.914 169 D HN 0.792 nan 8.370 nan 0.000 0.473 170 D N -0.574 119.512 120.400 -0.522 0.000 2.336 170 D HA -0.074 4.566 4.640 -0.000 0.000 0.229 170 D C 1.172 177.303 176.300 -0.281 0.000 1.061 170 D CA 0.170 53.974 54.000 -0.326 0.000 0.875 170 D CB -0.152 40.496 40.800 -0.254 0.000 0.904 170 D HN 0.298 nan 8.370 nan 0.000 0.525 171 M N -0.637 118.695 119.600 -0.447 0.000 2.313 171 M HA 0.116 4.595 4.480 -0.000 0.000 0.273 171 M C -0.364 175.842 176.300 -0.156 0.000 1.049 171 M CA -0.485 54.582 55.300 -0.389 0.000 1.004 171 M CB 0.349 32.500 32.600 -0.748 0.000 1.461 171 M HN -0.221 nan 8.290 nan 0.000 0.514 172 Y N 1.543 121.750 120.300 -0.155 0.000 2.652 172 Y HA 0.037 4.587 4.550 0.000 0.000 0.344 172 Y C 1.205 177.146 175.900 0.069 0.000 1.254 172 Y CA 0.125 58.253 58.100 0.047 0.000 1.480 172 Y CB 0.090 38.575 38.460 0.042 0.000 1.345 172 Y HN 0.001 nan 8.280 nan 0.000 0.617 173 T N 0.394 115.124 114.554 0.293 0.000 2.876 173 T HA 0.688 5.038 4.350 -0.000 0.000 0.277 173 T C -0.756 174.013 174.700 0.114 0.000 0.997 173 T CA -0.401 61.794 62.100 0.159 0.000 0.966 173 T CB 0.825 69.767 68.868 0.124 0.000 1.312 173 T HN 0.677 nan 8.240 nan 0.000 0.598 174 T N 0.741 115.322 114.554 0.046 0.000 2.881 174 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 174 T C -0.913 173.768 174.700 -0.030 0.000 0.990 174 T CA -0.882 61.250 62.100 0.053 0.000 0.976 174 T CB 1.208 70.131 68.868 0.091 0.000 0.970 174 T HN 0.582 nan 8.240 nan 0.000 0.438 175 K N 2.399 122.760 120.400 -0.064 0.000 2.235 175 K HA 0.331 4.651 4.320 -0.000 0.000 0.266 175 K C -0.601 176.171 176.600 0.287 0.000 0.980 175 K CA -0.528 55.689 56.287 -0.116 0.000 0.849 175 K CB 0.529 32.574 32.500 -0.759 0.000 1.098 175 K HN 0.731 nan 8.250 nan 0.000 0.445 176 D N 3.519 124.016 120.400 0.162 0.000 2.746 176 D HA -0.172 4.467 4.640 -0.000 0.000 0.241 176 D C 0.626 177.026 176.300 0.165 0.000 1.140 176 D CA 1.408 55.502 54.000 0.156 0.000 0.707 176 D CB -1.138 39.767 40.800 0.175 0.000 1.034 176 D HN 1.101 nan 8.370 nan 0.000 0.423 177 G N -0.445 108.434 108.800 0.131 0.000 2.205 177 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 177 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 177 G C 0.236 175.237 174.900 0.168 0.000 0.977 177 G CA 1.135 46.306 45.100 0.118 0.000 0.652 177 G HN 0.513 nan 8.290 nan 0.000 0.539 178 E N -0.263 120.111 120.200 0.290 0.000 2.281 178 E HA 0.491 4.841 4.350 -0.000 0.000 0.262 178 E C -0.348 176.497 176.600 0.408 0.000 0.933 178 E CA -0.537 56.079 56.400 0.359 0.000 0.809 178 E CB 1.114 31.075 29.700 0.435 0.000 1.242 178 E HN 0.044 nan 8.360 nan 0.000 0.418 179 T N 1.890 116.653 114.554 0.347 0.000 2.737 179 T HA 0.053 4.402 4.350 -0.000 0.000 0.296 179 T C -0.277 174.554 174.700 0.219 0.000 0.922 179 T CA -0.143 62.102 62.100 0.241 0.000 1.079 179 T CB -0.330 68.642 68.868 0.173 0.000 0.892 179 T HN 0.198 nan 8.240 nan 0.000 0.514 180 Y N 5.112 125.277 120.300 -0.225 0.000 2.601 180 Y HA 0.169 4.719 4.550 -0.000 0.000 0.350 180 Y C 0.141 175.623 175.900 -0.697 0.000 1.230 180 Y CA -0.939 56.795 58.100 -0.611 0.000 1.733 180 Y CB -0.700 37.434 38.460 -0.544 0.000 1.497 180 Y HN 0.325 nan 8.280 nan 0.000 0.472 181 V N 6.736 126.297 119.914 -0.589 0.000 2.439 181 V HA 0.007 4.127 4.120 -0.000 0.000 0.271 181 V C 0.567 176.258 176.094 -0.672 0.000 1.040 181 V CA 0.312 62.131 62.300 -0.801 0.000 1.002 181 V CB 0.884 32.546 31.823 -0.268 0.000 1.000 181 V HN 0.639 nan 8.190 nan 0.000 0.477 182 Q N 2.800 122.191 119.800 -0.682 0.000 2.159 182 Q HA 0.294 4.634 4.340 -0.000 0.000 0.217 182 Q C -0.304 175.714 176.000 0.030 0.000 0.818 182 Q CA -0.014 55.611 55.803 -0.297 0.000 1.008 182 Q CB 0.620 29.171 28.738 -0.313 0.000 1.148 182 Q HN 0.859 nan 8.270 nan 0.000 0.491 183 H N -0.180 119.039 119.070 0.249 0.000 2.538 183 H HA 0.199 4.755 4.556 -0.000 0.000 0.353 183 H C -0.586 174.881 175.328 0.231 0.000 1.109 183 H CA -0.886 55.358 56.048 0.327 0.000 1.192 183 H CB 1.842 31.888 29.762 0.473 0.000 1.555 183 H HN 0.121 nan 8.280 nan 0.000 0.518 184 D N 1.686 122.298 120.400 0.353 0.000 2.509 184 D HA 0.306 4.946 4.640 -0.000 0.000 0.275 184 D C 0.685 177.181 176.300 0.328 0.000 1.189 184 D CA -0.453 53.685 54.000 0.230 0.000 1.098 184 D CB 0.390 41.267 40.800 0.129 0.000 1.177 184 D HN 0.543 nan 8.370 nan 0.000 0.599 185 G N -1.921 107.019 108.800 0.233 0.000 2.572 185 G HA2 0.436 4.396 3.960 -0.000 0.000 0.261 185 G HA3 0.436 4.396 3.960 -0.000 0.000 0.261 185 G C 0.464 175.415 174.900 0.085 0.000 1.197 185 G CA 0.047 45.302 45.100 0.258 0.000 0.870 185 G HN 0.611 nan 8.290 nan 0.000 0.548 186 A N 0.391 123.143 122.820 -0.115 0.000 1.843 186 A HA 0.360 4.679 4.320 -0.000 0.000 0.213 186 A C 0.799 178.307 177.584 -0.126 0.000 1.202 186 A CA 1.001 52.832 52.037 -0.343 0.000 0.607 186 A CB -0.346 18.372 19.000 -0.469 0.000 0.847 186 A HN 0.840 nan 8.150 nan 0.000 0.445 187 L N 0.710 121.903 121.223 -0.049 0.000 2.381 187 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 187 L C -2.186 174.700 176.870 0.027 0.000 0.988 187 L CA -0.506 54.328 54.840 -0.011 0.000 0.824 187 L CB 1.885 43.943 42.059 -0.002 0.000 1.263 187 L HN 0.242 nan 8.230 nan 0.000 0.410 188 D N 5.072 125.490 120.400 0.030 0.000 2.342 188 D HA 0.687 5.326 4.640 -0.000 0.000 0.243 188 D C -0.815 175.511 176.300 0.044 0.000 1.019 188 D CA 0.045 54.072 54.000 0.045 0.000 0.864 188 D CB 2.254 43.081 40.800 0.046 0.000 1.315 188 D HN 0.431 nan 8.370 nan 0.000 0.468 189 I N 1.953 122.556 120.570 0.055 0.000 2.576 189 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 189 I C -0.461 175.693 176.117 0.061 0.000 1.114 189 I CA -0.630 60.702 61.300 0.054 0.000 1.076 189 I CB 0.719 38.757 38.000 0.064 0.000 1.212 189 I HN 0.358 nan 8.210 nan 0.000 0.472 190 K N 3.928 124.351 120.400 0.038 0.000 2.213 190 K HA 0.680 5.000 4.320 -0.000 0.000 0.254 190 K C -0.380 176.216 176.600 -0.006 0.000 1.062 190 K CA -1.134 55.177 56.287 0.040 0.000 0.884 190 K CB 1.091 33.588 32.500 -0.004 0.000 1.437 190 K HN 0.247 nan 8.250 nan 0.000 0.464 191 R N 0.109 120.594 120.500 -0.023 0.000 3.038 191 R HA -0.239 4.101 4.340 -0.000 0.000 0.242 191 R C 0.538 176.839 176.300 0.001 0.000 0.866 191 R CA 0.691 56.769 56.100 -0.037 0.000 0.601 191 R CB -2.233 27.988 30.300 -0.133 0.000 1.107 191 R HN 1.155 nan 8.270 nan 0.000 0.492 192 G N -1.045 107.765 108.800 0.017 0.000 2.205 192 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.261 192 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.261 192 G C 0.318 175.253 174.900 0.058 0.000 0.980 192 G CA 0.254 45.370 45.100 0.026 0.000 0.632 192 G HN 0.523 nan 8.290 nan 0.000 0.533 193 S N 0.402 116.139 115.700 0.061 0.000 2.560 193 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 193 S C 0.100 174.753 174.600 0.087 0.000 1.350 193 S CA 0.880 59.136 58.200 0.094 0.000 1.024 193 S CB 1.365 64.609 63.200 0.073 0.000 0.864 193 S HN 0.648 nan 8.310 nan 0.000 0.536 194 D N -1.349 119.135 120.400 0.140 0.000 2.671 194 D HA 0.286 4.926 4.640 -0.000 0.000 0.273 194 D C -1.759 174.608 176.300 0.111 0.000 1.264 194 D CA -0.586 53.429 54.000 0.026 0.000 0.788 194 D CB 0.300 41.081 40.800 -0.031 0.000 1.324 194 D HN 0.495 nan 8.370 nan 0.000 0.424 195 Y N -1.138 119.171 120.300 0.015 0.000 2.970 195 Y HA -0.120 4.430 4.550 -0.001 0.000 0.164 195 Y C -0.565 175.368 175.900 0.056 0.000 1.661 195 Y CA 0.122 58.215 58.100 -0.012 0.000 0.895 195 Y CB -1.464 36.725 38.460 -0.451 0.000 1.437 195 Y HN 0.130 nan 8.280 nan 0.000 0.371 196 V N 1.146 121.200 119.914 0.234 0.000 2.656 196 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 196 V C 0.184 176.431 176.094 0.255 0.000 1.051 196 V CA -0.788 61.645 62.300 0.222 0.000 0.893 196 V CB 2.544 34.465 31.823 0.164 0.000 0.999 196 V HN 0.404 nan 8.190 nan 0.000 0.426 197 T N 5.613 120.311 114.554 0.240 0.000 2.890 197 T HA 0.634 4.983 4.350 -0.000 0.000 0.295 197 T C -0.571 174.258 174.700 0.214 0.000 0.993 197 T CA -0.137 62.084 62.100 0.202 0.000 0.979 197 T CB 0.795 69.733 68.868 0.116 0.000 0.967 197 T HN 0.417 nan 8.240 nan 0.000 0.441 198 I N 3.673 124.261 120.570 0.029 0.000 2.362 198 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 198 I C 0.268 176.183 176.117 -0.337 0.000 0.994 198 I CA -0.572 60.672 61.300 -0.093 0.000 1.158 198 I CB 1.578 39.543 38.000 -0.060 0.000 1.315 198 I HN 0.655 nan 8.210 nan 0.000 0.451 199 S N 3.784 119.239 115.700 -0.408 0.000 2.618 199 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 199 S C -0.086 174.202 174.600 -0.519 0.000 1.138 199 S CA -0.917 56.890 58.200 -0.655 0.000 0.844 199 S CB 1.788 64.460 63.200 -0.879 0.000 1.127 199 S HN 0.713 nan 8.310 nan 0.000 0.474 200 N N 0.228 118.619 118.700 -0.514 0.000 2.701 200 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 200 N C -0.614 174.537 175.510 -0.599 0.000 1.046 200 N CA 1.256 53.940 53.050 -0.611 0.000 0.733 200 N CB -1.358 36.491 38.487 -1.062 0.000 0.973 200 N HN 0.618 nan 8.380 nan 0.000 0.541 201 S N 0.028 115.437 115.700 -0.485 0.000 2.664 201 S HA 0.724 5.193 4.470 -0.000 0.000 0.304 201 S C -0.150 174.179 174.600 -0.452 0.000 1.099 201 S CA -0.774 57.174 58.200 -0.419 0.000 1.003 201 S CB 2.550 65.524 63.200 -0.376 0.000 1.092 201 S HN 0.290 nan 8.310 nan 0.000 0.525 202 L N 2.321 123.317 121.223 -0.378 0.000 2.372 202 L HA 0.619 4.958 4.340 -0.000 0.000 0.274 202 L C -1.602 175.060 176.870 -0.348 0.000 0.988 202 L CA -0.189 54.426 54.840 -0.376 0.000 0.833 202 L CB 0.718 42.622 42.059 -0.258 0.000 1.236 202 L HN 0.621 nan 8.230 nan 0.000 0.410 203 I N 4.358 124.709 120.570 -0.364 0.000 2.328 203 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 203 I C -1.040 174.975 176.117 -0.171 0.000 1.012 203 I CA -0.401 60.762 61.300 -0.229 0.000 1.195 203 I CB 1.509 39.460 38.000 -0.081 0.000 1.350 203 I HN 0.640 nan 8.210 nan 0.000 0.464 204 D N 6.837 127.126 120.400 -0.185 0.000 2.620 204 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 204 D C -1.074 175.110 176.300 -0.195 0.000 1.207 204 D CA -0.043 53.864 54.000 -0.155 0.000 0.884 204 D CB 1.078 41.803 40.800 -0.124 0.000 1.262 204 D HN 0.490 nan 8.370 nan 0.000 0.552 205 Q N 1.533 121.148 119.800 -0.309 0.000 2.330 205 Q HA -0.196 4.144 4.340 -0.000 0.000 0.321 205 Q C -1.474 174.016 176.000 -0.849 0.000 1.300 205 Q CA 0.530 55.920 55.803 -0.688 0.000 0.765 205 Q CB -1.600 26.964 28.738 -0.290 0.000 0.998 205 Q HN 0.805 nan 8.270 nan 0.000 0.329 206 H N -1.024 117.362 119.070 -1.139 0.000 3.068 206 H HA 0.265 4.821 4.556 -0.000 0.000 0.342 206 H C -0.360 174.880 175.328 -0.148 0.000 1.284 206 H CA -0.188 55.550 56.048 -0.517 0.000 1.181 206 H CB 1.524 31.126 29.762 -0.267 0.000 1.898 206 H HN 0.227 nan 8.280 nan 0.000 0.540 207 D N 1.160 121.272 120.400 -0.481 0.000 2.125 207 D HA 0.043 4.683 4.640 -0.000 0.000 0.266 207 D C -0.339 175.874 176.300 -0.145 0.000 1.124 207 D CA 0.487 54.400 54.000 -0.146 0.000 0.913 207 D CB 0.305 41.063 40.800 -0.071 0.000 0.964 207 D HN 0.311 nan 8.370 nan 0.000 0.370 208 K N 0.320 120.645 120.400 -0.125 0.000 2.382 208 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 208 K C 0.683 177.411 176.600 0.212 0.000 1.062 208 K CA 0.184 56.490 56.287 0.032 0.000 1.000 208 K CB 0.842 33.378 32.500 0.060 0.000 0.954 208 K HN 0.158 nan 8.250 nan 0.000 0.470 209 T N 1.805 116.454 114.554 0.158 0.000 3.356 209 T HA 0.137 4.487 4.350 -0.000 0.000 0.220 209 T C 0.259 175.011 174.700 0.087 0.000 0.963 209 T CA 0.012 62.223 62.100 0.184 0.000 1.540 209 T CB 0.052 68.983 68.868 0.105 0.000 1.320 209 T HN 0.487 nan 8.240 nan 0.000 0.448 210 M N 2.051 121.680 119.600 0.048 0.000 2.114 210 M HA 0.543 5.023 4.480 -0.000 0.000 0.332 210 M C -1.996 174.334 176.300 0.050 0.000 1.014 210 M CA -0.793 54.539 55.300 0.053 0.000 0.956 210 M CB 0.963 33.604 32.600 0.068 0.000 1.551 210 M HN 0.164 nan 8.290 nan 0.000 0.427 211 L N 7.137 128.394 121.223 0.055 0.000 2.298 211 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 211 L C -1.314 175.596 176.870 0.067 0.000 1.013 211 L CA -0.100 54.770 54.840 0.050 0.000 0.824 211 L CB 1.372 43.459 42.059 0.047 0.000 1.221 211 L HN 0.643 nan 8.230 nan 0.000 0.418 212 I N 5.204 125.815 120.570 0.068 0.000 2.354 212 I HA 0.543 4.713 4.170 -0.000 0.000 0.286 212 I C 0.622 176.794 176.117 0.093 0.000 1.007 212 I CA -0.573 60.775 61.300 0.080 0.000 1.167 212 I CB 1.435 39.482 38.000 0.078 0.000 1.320 212 I HN 0.787 nan 8.210 nan 0.000 0.458 213 G N 5.871 114.751 108.800 0.134 0.000 2.600 213 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 213 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 213 G C 0.956 175.949 174.900 0.156 0.000 1.142 213 G CA 0.118 45.330 45.100 0.186 0.000 0.994 213 G HN 0.999 nan 8.290 nan 0.000 0.511 214 H N -0.780 118.314 119.070 0.041 0.000 2.383 214 H HA -0.139 4.417 4.556 -0.000 0.000 0.286 214 H C 1.002 176.345 175.328 0.026 0.000 1.126 214 H CA 2.256 58.319 56.048 0.024 0.000 1.182 214 H CB -0.331 29.441 29.762 0.018 0.000 1.352 214 H HN 1.092 nan 8.280 nan 0.000 0.480 215 S N 0.697 115.818 115.700 -0.965 0.000 2.542 215 S HA 0.242 4.712 4.470 -0.000 0.000 0.293 215 S C -0.255 174.228 174.600 -0.195 0.000 1.089 215 S CA -0.298 57.531 58.200 -0.618 0.000 0.961 215 S CB 1.690 64.394 63.200 -0.826 0.000 1.062 215 S HN 0.519 nan 8.310 nan 0.000 0.483 216 D N 2.070 122.435 120.400 -0.059 0.000 2.587 216 D HA 0.148 4.788 4.640 -0.000 0.000 0.233 216 D C 0.940 177.305 176.300 0.108 0.000 1.213 216 D CA 0.011 54.076 54.000 0.109 0.000 0.827 216 D CB -0.075 40.736 40.800 0.017 0.000 1.006 216 D HN 0.369 nan 8.370 nan 0.000 0.490 217 S N -0.796 114.920 115.700 0.027 0.000 2.663 217 S HA -0.011 4.459 4.470 -0.000 0.000 0.247 217 S C 1.476 176.059 174.600 -0.028 0.000 1.074 217 S CA -0.193 58.014 58.200 0.010 0.000 0.955 217 S CB -0.439 62.752 63.200 -0.014 0.000 0.901 217 S HN 0.070 nan 8.310 nan 0.000 0.505 218 N N 2.428 121.084 118.700 -0.073 0.000 2.519 218 N HA 0.078 4.818 4.740 -0.000 0.000 0.186 218 N C 1.667 177.033 175.510 -0.240 0.000 1.062 218 N CA 1.142 54.139 53.050 -0.089 0.000 0.910 218 N CB -0.941 37.548 38.487 0.002 0.000 0.958 218 N HN 0.547 nan 8.380 nan 0.000 0.445 219 G N 0.281 108.836 108.800 -0.409 0.000 3.086 219 G HA2 -0.501 3.459 3.960 -0.000 0.000 0.290 219 G HA3 -0.501 3.459 3.960 -0.000 0.000 0.290 219 G C 1.572 176.156 174.900 -0.527 0.000 1.055 219 G CA 2.533 47.145 45.100 -0.813 0.000 0.824 219 G HN 0.538 nan 8.290 nan 0.000 0.953 220 S N 0.199 115.760 115.700 -0.232 0.000 2.406 220 S HA -0.424 4.046 4.470 -0.000 0.000 0.242 220 S C 2.235 176.751 174.600 -0.140 0.000 1.079 220 S CA 2.509 60.626 58.200 -0.137 0.000 1.133 220 S CB -0.756 62.400 63.200 -0.074 0.000 1.005 220 S HN 0.813 nan 8.310 nan 0.000 0.443 221 Q N 1.170 120.885 119.800 -0.142 0.000 2.046 221 Q HA -0.156 4.183 4.340 -0.000 0.000 0.200 221 Q C 1.241 177.164 176.000 -0.129 0.000 0.975 221 Q CA 1.663 57.408 55.803 -0.096 0.000 0.836 221 Q CB -0.181 28.524 28.738 -0.053 0.000 0.896 221 Q HN 0.527 nan 8.270 nan 0.000 0.428 222 D N 0.470 120.719 120.400 -0.252 0.000 2.277 222 D HA -0.035 4.604 4.640 -0.000 0.000 0.208 222 D C 0.127 176.285 176.300 -0.237 0.000 0.962 222 D CA 0.473 54.319 54.000 -0.257 0.000 0.865 222 D CB -0.006 40.590 40.800 -0.339 0.000 0.939 222 D HN 0.052 nan 8.370 nan 0.000 0.510 223 K N 0.792 121.004 120.400 -0.313 0.000 2.466 223 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 223 K C 0.990 177.580 176.600 -0.017 0.000 1.048 223 K CA 0.668 56.904 56.287 -0.085 0.000 1.088 223 K CB 0.295 32.754 32.500 -0.068 0.000 0.884 223 K HN 0.273 nan 8.250 nan 0.000 0.478 224 G N 3.131 111.938 108.800 0.012 0.000 2.179 224 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 224 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 224 G C 0.208 175.132 174.900 0.040 0.000 1.010 224 G CA 0.678 45.783 45.100 0.008 0.000 0.736 224 G HN 0.549 nan 8.290 nan 0.000 0.513 225 K N -1.151 119.220 120.400 -0.048 0.000 1.884 225 K HA 0.694 5.014 4.320 -0.000 0.000 0.250 225 K C 1.321 177.809 176.600 -0.185 0.000 1.009 225 K CA -0.760 55.509 56.287 -0.029 0.000 0.925 225 K CB -0.205 32.285 32.500 -0.016 0.000 1.839 225 K HN 0.572 nan 8.250 nan 0.000 0.735 226 L N 2.099 123.258 121.223 -0.108 0.000 3.762 226 L HA -0.217 4.123 4.340 -0.000 0.000 0.460 226 L C -0.863 175.831 176.870 -0.294 0.000 1.255 226 L CA 0.331 55.093 54.840 -0.130 0.000 0.783 226 L CB -1.925 40.097 42.059 -0.062 0.000 1.600 226 L HN 0.471 nan 8.230 nan 0.000 0.862 227 H N -0.748 118.033 119.070 -0.482 0.000 2.782 227 H HA 0.567 5.122 4.556 -0.001 0.000 0.285 227 H C 0.011 175.120 175.328 -0.365 0.000 1.093 227 H CA -0.332 55.239 56.048 -0.794 0.000 1.410 227 H CB 0.891 29.591 29.762 -1.769 0.000 1.439 227 H HN 0.036 nan 8.280 nan 0.000 0.469 228 V N 3.937 123.859 119.914 0.014 0.000 2.540 228 V HA 0.317 4.436 4.120 -0.000 0.000 0.302 228 V C 0.125 176.500 176.094 0.469 0.000 1.035 228 V CA -0.770 61.679 62.300 0.248 0.000 0.873 228 V CB 2.101 34.027 31.823 0.172 0.000 0.992 228 V HN 0.761 nan 8.190 nan 0.000 0.428 229 T N 6.433 121.288 114.554 0.502 0.000 2.770 229 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 229 T C -0.656 174.179 174.700 0.225 0.000 0.988 229 T CA -0.259 62.127 62.100 0.476 0.000 0.957 229 T CB 0.835 69.970 68.868 0.445 0.000 0.930 229 T HN 0.305 nan 8.240 nan 0.000 0.443 230 L N 5.416 126.741 121.223 0.170 0.000 2.349 230 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 230 L C -0.668 176.120 176.870 -0.137 0.000 0.996 230 L CA -0.742 54.105 54.840 0.011 0.000 0.825 230 L CB 0.853 43.021 42.059 0.183 0.000 1.243 230 L HN 0.672 nan 8.230 nan 0.000 0.412 231 F N 0.798 120.525 119.950 -0.371 0.000 2.613 231 F HA 0.618 5.144 4.527 -0.001 0.000 0.310 231 F C 0.436 176.000 175.800 -0.394 0.000 1.085 231 F CA -1.283 56.325 58.000 -0.653 0.000 0.945 231 F CB 1.353 39.519 39.000 -1.390 0.000 1.298 231 F HN 0.376 nan 8.300 nan 0.000 0.455 232 N N 0.520 119.178 118.700 -0.070 0.000 2.708 232 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 232 N C -0.833 174.525 175.510 -0.254 0.000 1.123 232 N CA 1.001 53.998 53.050 -0.087 0.000 0.739 232 N CB -1.440 37.077 38.487 0.049 0.000 1.113 232 N HN 0.753 nan 8.380 nan 0.000 0.561 233 N N -0.090 118.397 118.700 -0.355 0.000 2.458 233 N HA 0.523 5.263 4.740 -0.000 0.000 0.271 233 N C -0.080 175.062 175.510 -0.612 0.000 1.210 233 N CA -0.203 52.523 53.050 -0.540 0.000 0.978 233 N CB 1.481 39.554 38.487 -0.690 0.000 1.206 233 N HN -0.143 nan 8.380 nan 0.000 0.536 234 V N 1.786 121.248 119.914 -0.754 0.000 2.524 234 V HA 0.355 4.474 4.120 -0.000 0.000 0.297 234 V C -1.227 174.414 176.094 -0.755 0.000 1.035 234 V CA -0.607 61.322 62.300 -0.618 0.000 0.867 234 V CB 0.783 32.395 31.823 -0.352 0.000 1.004 234 V HN 0.434 nan 8.190 nan 0.000 0.426 235 F N 3.658 123.365 119.950 -0.405 0.000 2.308 235 F HA 0.488 5.015 4.527 0.001 0.000 0.370 235 F C 0.380 176.093 175.800 -0.145 0.000 1.100 235 F CA -0.465 57.368 58.000 -0.279 0.000 1.108 235 F CB 0.983 39.787 39.000 -0.327 0.000 1.293 235 F HN 0.515 nan 8.300 nan 0.000 0.478 236 N N 2.506 121.202 118.700 -0.007 0.000 2.372 236 N HA 0.413 5.153 4.740 -0.000 0.000 0.291 236 N C 0.195 175.701 175.510 -0.007 0.000 1.024 236 N CA -0.483 52.567 53.050 -0.000 0.000 0.873 236 N CB 0.776 39.235 38.487 -0.048 0.000 1.206 236 N HN 0.406 nan 8.380 nan 0.000 0.486 237 R N 0.318 120.840 120.500 0.036 0.000 3.758 237 R HA -0.126 4.214 4.340 -0.000 0.000 0.299 237 R C -0.642 175.617 176.300 -0.068 0.000 1.182 237 R CA 0.909 57.024 56.100 0.025 0.000 0.809 237 R CB -2.804 27.489 30.300 -0.013 0.000 1.249 237 R HN 0.507 nan 8.270 nan 0.000 0.497 238 V N -2.476 117.448 119.914 0.017 0.000 2.407 238 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 238 V C 1.624 177.746 176.094 0.046 0.000 1.037 238 V CA -0.087 62.205 62.300 -0.012 0.000 0.900 238 V CB 1.881 33.738 31.823 0.056 0.000 0.983 238 V HN 0.186 nan 8.190 nan 0.000 0.459 239 T N 4.561 119.140 114.554 0.043 0.000 2.595 239 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 239 T C 0.602 175.182 174.700 -0.200 0.000 1.058 239 T CA 2.242 64.349 62.100 0.011 0.000 1.166 239 T CB -0.250 68.652 68.868 0.057 0.000 0.863 239 T HN 1.042 nan 8.240 nan 0.000 0.415 240 E N -0.526 119.521 120.200 -0.256 0.000 2.446 240 E HA 0.617 4.967 4.350 -0.000 0.000 0.276 240 E C -1.313 175.010 176.600 -0.460 0.000 0.969 240 E CA -1.293 54.752 56.400 -0.591 0.000 0.800 240 E CB 1.464 30.865 29.700 -0.499 0.000 1.341 240 E HN 0.156 nan 8.360 nan 0.000 0.460 241 R N -0.157 119.930 120.500 -0.688 0.000 2.650 241 R HA -0.153 4.187 4.340 -0.000 0.000 0.315 241 R C 0.004 176.187 176.300 -0.194 0.000 0.986 241 R CA 0.398 56.353 56.100 -0.241 0.000 0.744 241 R CB -2.095 28.164 30.300 -0.068 0.000 2.072 241 R HN 0.753 nan 8.270 nan 0.000 0.477 242 A N 4.027 126.701 122.820 -0.244 0.000 3.051 242 A HA 0.329 4.648 4.320 -0.000 0.000 0.187 242 A C -1.728 175.794 177.584 -0.103 0.000 1.690 242 A CA 0.353 52.133 52.037 -0.428 0.000 0.677 242 A CB -0.192 18.544 19.000 -0.441 0.000 1.164 242 A HN 0.389 nan 8.150 nan 0.000 0.473 243 P HA 0.384 nan 4.420 nan 0.000 0.296 243 P C -0.991 176.421 177.300 0.186 0.000 1.306 243 P CA -0.327 62.871 63.100 0.162 0.000 0.818 243 P CB 1.129 32.979 31.700 0.251 0.000 0.969 244 R N 3.286 123.859 120.500 0.121 0.000 2.275 244 R HA 0.533 4.873 4.340 -0.000 0.000 0.326 244 R C -1.483 174.848 176.300 0.051 0.000 0.973 244 R CA -0.645 55.520 56.100 0.110 0.000 0.854 244 R CB 0.707 31.027 30.300 0.033 0.000 1.156 244 R HN 0.326 nan 8.270 nan 0.000 0.487 245 V N 5.377 125.329 119.914 0.064 0.000 2.555 245 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 245 V C -0.855 175.231 176.094 -0.014 0.000 1.038 245 V CA -0.838 61.486 62.300 0.039 0.000 0.887 245 V CB 1.930 33.793 31.823 0.067 0.000 0.991 245 V HN 0.775 nan 8.190 nan 0.000 0.434 246 R N 4.945 125.436 120.500 -0.016 0.000 2.494 246 R HA 0.523 4.863 4.340 -0.000 0.000 0.305 246 R C -0.304 175.973 176.300 -0.039 0.000 0.959 246 R CA -0.367 55.660 56.100 -0.122 0.000 0.864 246 R CB 1.286 31.578 30.300 -0.014 0.000 1.159 246 R HN 0.906 nan 8.270 nan 0.000 0.446 247 Y N -0.339 119.936 120.300 -0.041 0.000 2.902 247 Y HA -0.359 4.191 4.550 -0.000 0.000 0.486 247 Y C 1.348 177.174 175.900 -0.124 0.000 1.163 247 Y CA 1.652 59.708 58.100 -0.072 0.000 2.765 247 Y CB -1.856 36.567 38.460 -0.062 0.000 0.870 247 Y HN 0.865 nan 8.280 nan 0.000 0.536 248 G N 0.167 108.978 108.800 0.018 0.000 2.855 248 G HA2 0.288 4.248 3.960 -0.000 0.000 0.248 248 G HA3 0.288 4.248 3.960 -0.000 0.000 0.248 248 G C 0.114 174.912 174.900 -0.169 0.000 1.243 248 G CA 0.558 45.597 45.100 -0.102 0.000 0.881 248 G HN 0.396 nan 8.290 nan 0.000 0.598 249 S N 0.451 115.994 115.700 -0.262 0.000 2.216 249 S HA 0.250 4.720 4.470 -0.000 0.000 0.156 249 S C -0.076 174.569 174.600 0.076 0.000 1.665 249 S CA -0.527 57.582 58.200 -0.153 0.000 1.262 249 S CB 0.280 63.221 63.200 -0.431 0.000 1.207 249 S HN 0.420 nan 8.310 nan 0.000 0.427 250 I N 2.828 123.507 120.570 0.182 0.000 2.556 250 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 250 I C 0.796 177.128 176.117 0.360 0.000 1.114 250 I CA 0.177 61.635 61.300 0.264 0.000 1.418 250 I CB -0.261 37.867 38.000 0.213 0.000 1.394 250 I HN 0.614 nan 8.210 nan 0.000 0.552 251 H N 4.485 123.740 119.070 0.309 0.000 2.786 251 H HA 0.306 4.862 4.556 0.000 0.000 0.284 251 H C -0.740 174.787 175.328 0.332 0.000 1.104 251 H CA -0.217 55.995 56.048 0.274 0.000 1.339 251 H CB 0.981 30.975 29.762 0.386 0.000 1.427 251 H HN 0.603 nan 8.280 nan 0.000 0.497 252 S N 6.360 122.248 115.700 0.314 0.000 2.520 252 S HA 0.340 4.809 4.470 -0.000 0.000 0.324 252 S C -0.930 173.876 174.600 0.343 0.000 1.069 252 S CA -0.745 57.654 58.200 0.333 0.000 1.121 252 S CB -0.394 63.156 63.200 0.582 0.000 0.971 252 S HN 0.546 nan 8.310 nan 0.000 0.463 253 F N 2.772 122.773 119.950 0.085 0.000 2.565 253 F HA 0.665 5.192 4.527 -0.001 0.000 0.313 253 F C 0.109 175.992 175.800 0.137 0.000 1.091 253 F CA -1.061 56.986 58.000 0.079 0.000 0.915 253 F CB 0.628 39.577 39.000 -0.085 0.000 1.208 253 F HN 0.439 nan 8.300 nan 0.000 0.453 254 N N 1.729 120.607 118.700 0.296 0.000 2.725 254 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 254 N C -1.323 174.212 175.510 0.041 0.000 1.031 254 N CA 0.651 53.802 53.050 0.169 0.000 0.720 254 N CB -1.165 37.450 38.487 0.214 0.000 0.930 254 N HN 0.721 nan 8.380 nan 0.000 0.543 255 N N -0.690 118.053 118.700 0.072 0.000 2.459 255 N HA 0.538 5.278 4.740 -0.000 0.000 0.288 255 N C -0.345 175.111 175.510 -0.090 0.000 1.186 255 N CA -0.394 52.627 53.050 -0.048 0.000 0.917 255 N CB 1.724 40.225 38.487 0.023 0.000 1.219 255 N HN -0.122 nan 8.380 nan 0.000 0.525 256 V N 2.439 122.201 119.914 -0.253 0.000 2.326 256 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 256 V C -1.000 174.951 176.094 -0.238 0.000 1.015 256 V CA -0.543 61.653 62.300 -0.173 0.000 0.823 256 V CB -0.094 31.648 31.823 -0.134 0.000 1.009 256 V HN 0.418 nan 8.190 nan 0.000 0.436 257 F N 3.940 123.820 119.950 -0.117 0.000 2.415 257 F HA 0.647 5.174 4.527 0.000 0.000 0.348 257 F C 0.286 176.074 175.800 -0.021 0.000 1.119 257 F CA -0.617 57.379 58.000 -0.008 0.000 1.069 257 F CB 1.435 40.425 39.000 -0.017 0.000 1.124 257 F HN 0.281 nan 8.300 nan 0.000 0.472 258 K N 2.498 122.987 120.400 0.148 0.000 2.601 258 K HA 0.705 5.024 4.320 -0.000 0.000 0.249 258 K C -0.760 175.869 176.600 0.048 0.000 0.966 258 K CA -0.351 55.971 56.287 0.060 0.000 0.827 258 K CB 1.441 33.956 32.500 0.024 0.000 1.178 258 K HN 0.871 nan 8.250 nan 0.000 0.437 259 G N 1.476 110.266 108.800 -0.017 0.000 2.846 259 G HA2 0.400 4.360 3.960 -0.000 0.000 0.299 259 G HA3 0.400 4.360 3.960 -0.000 0.000 0.299 259 G C -1.813 173.079 174.900 -0.013 0.000 1.242 259 G CA -0.337 44.775 45.100 0.021 0.000 0.800 259 G HN 0.489 nan 8.290 nan 0.000 0.538 260 D N -1.372 119.065 120.400 0.062 0.000 2.764 260 D HA 0.493 5.132 4.640 -0.000 0.000 0.227 260 D C 0.829 177.210 176.300 0.136 0.000 1.347 260 D CA 0.137 54.174 54.000 0.061 0.000 0.953 260 D CB 1.636 42.472 40.800 0.059 0.000 1.476 260 D HN 0.582 nan 8.370 nan 0.000 0.585 261 A N 3.854 126.756 122.820 0.136 0.000 2.225 261 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 261 A C 1.277 178.929 177.584 0.113 0.000 1.164 261 A CA 1.100 53.245 52.037 0.179 0.000 0.710 261 A CB -0.043 19.053 19.000 0.160 0.000 0.780 261 A HN 0.489 nan 8.150 nan 0.000 0.473 262 K N -0.123 120.328 120.400 0.084 0.000 2.536 262 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 262 K C -0.458 176.173 176.600 0.051 0.000 1.063 262 K CA -0.386 55.936 56.287 0.058 0.000 1.063 262 K CB 0.485 33.011 32.500 0.043 0.000 0.843 262 K HN 0.438 nan 8.250 nan 0.000 0.521 263 D N 2.435 122.878 120.400 0.071 0.000 2.515 263 D HA -0.053 4.587 4.640 -0.000 0.000 0.232 263 D C -1.306 175.011 176.300 0.028 0.000 1.157 263 D CA -0.681 53.358 54.000 0.064 0.000 0.871 263 D CB 1.213 42.079 40.800 0.110 0.000 1.200 263 D HN 0.019 nan 8.370 nan 0.000 0.466 264 P HA -0.067 nan 4.420 nan 0.000 0.220 264 P C 1.261 178.509 177.300 -0.087 0.000 1.152 264 P CA 0.542 63.625 63.100 -0.029 0.000 0.812 264 P CB 0.551 32.236 31.700 -0.025 0.000 0.792 265 V N -2.302 117.532 119.914 -0.132 0.000 2.806 265 V HA 0.085 4.205 4.120 -0.000 0.000 0.239 265 V C 0.499 176.275 176.094 -0.529 0.000 1.113 265 V CA 0.770 62.846 62.300 -0.373 0.000 1.137 265 V CB -0.566 30.956 31.823 -0.503 0.000 0.865 265 V HN -0.111 nan 8.190 nan 0.000 0.482 266 Y N 0.946 121.244 120.300 -0.003 0.000 2.805 266 Y HA 0.542 5.092 4.550 -0.000 0.000 0.339 266 Y C 0.396 176.316 175.900 0.034 0.000 1.012 266 Y CA -0.719 57.383 58.100 0.003 0.000 1.262 266 Y CB 0.502 38.965 38.460 0.006 0.000 1.100 266 Y HN -0.010 nan 8.280 nan 0.000 0.559 267 R N 2.263 122.832 120.500 0.115 0.000 2.351 267 R HA 0.071 4.411 4.340 -0.000 0.000 0.318 267 R C -0.569 175.807 176.300 0.126 0.000 1.055 267 R CA -0.492 55.675 56.100 0.112 0.000 0.968 267 R CB 0.173 30.510 30.300 0.061 0.000 0.974 267 R HN 0.620 nan 8.270 nan 0.000 0.439 268 Y N 3.870 124.201 120.300 0.052 0.000 2.805 268 Y HA -0.185 4.365 4.550 0.000 0.000 0.331 268 Y C 0.557 176.474 175.900 0.029 0.000 1.241 268 Y CA 0.958 59.076 58.100 0.031 0.000 1.546 268 Y CB 0.734 39.217 38.460 0.039 0.000 1.248 268 Y HN 0.648 nan 8.280 nan 0.000 0.559 269 Q N 5.444 124.866 119.800 -0.630 0.000 2.548 269 Q HA 0.132 4.471 4.340 -0.000 0.000 0.230 269 Q C -0.970 174.754 176.000 -0.460 0.000 0.899 269 Q CA 0.803 56.398 55.803 -0.346 0.000 0.936 269 Q CB 0.808 29.487 28.738 -0.100 0.000 1.114 269 Q HN 0.807 nan 8.270 nan 0.000 0.606 270 Y N -4.165 115.548 120.300 -0.978 0.000 2.851 270 Y HA 0.502 5.052 4.550 -0.000 0.000 0.359 270 Y C 0.109 175.688 175.900 -0.535 0.000 1.231 270 Y CA -0.719 56.954 58.100 -0.712 0.000 1.106 270 Y CB 0.165 38.441 38.460 -0.308 0.000 1.409 270 Y HN -0.246 nan 8.280 nan 0.000 0.454 271 S N -0.345 115.208 115.700 -0.245 0.000 2.942 271 S HA 0.364 4.834 4.470 -0.000 0.000 0.220 271 S C -0.503 173.935 174.600 -0.269 0.000 0.945 271 S CA 0.017 57.976 58.200 -0.401 0.000 0.851 271 S CB 0.051 62.818 63.200 -0.722 0.000 0.820 271 S HN 0.385 nan 8.310 nan 0.000 0.624 272 F N 2.088 122.044 119.950 0.011 0.000 2.410 272 F HA 0.592 5.118 4.527 -0.001 0.000 0.348 272 F C 0.922 176.794 175.800 0.120 0.000 1.106 272 F CA -1.032 56.969 58.000 0.001 0.000 1.163 272 F CB 0.445 39.297 39.000 -0.247 0.000 1.129 272 F HN 0.185 nan 8.300 nan 0.000 0.516 273 G N 4.799 113.844 108.800 0.408 0.000 2.744 273 G HA2 0.512 4.471 3.960 -0.000 0.000 0.309 273 G HA3 0.512 4.471 3.960 -0.000 0.000 0.309 273 G C -0.791 174.276 174.900 0.279 0.000 1.328 273 G CA -0.527 44.789 45.100 0.361 0.000 1.034 273 G HN 0.396 nan 8.290 nan 0.000 0.518 274 I N 3.453 124.138 120.570 0.192 0.000 2.329 274 I HA 0.232 4.401 4.170 -0.000 0.000 0.295 274 I C 1.225 177.483 176.117 0.235 0.000 1.109 274 I CA -0.539 60.856 61.300 0.159 0.000 1.297 274 I CB 0.070 38.141 38.000 0.119 0.000 1.433 274 I HN 0.369 nan 8.210 nan 0.000 0.509 275 G N 4.980 113.862 108.800 0.138 0.000 2.510 275 G HA2 0.320 4.279 3.960 -0.000 0.000 0.280 275 G HA3 0.320 4.279 3.960 -0.000 0.000 0.280 275 G C -0.272 174.602 174.900 -0.043 0.000 1.386 275 G CA -0.420 44.723 45.100 0.072 0.000 1.047 275 G HN 0.500 nan 8.290 nan 0.000 0.527 276 T N 0.947 115.431 114.554 -0.117 0.000 2.822 276 T HA 0.253 4.603 4.350 -0.000 0.000 0.288 276 T C 0.986 175.390 174.700 -0.493 0.000 0.991 276 T CA 1.148 63.109 62.100 -0.231 0.000 1.176 276 T CB 0.428 69.168 68.868 -0.213 0.000 0.951 276 T HN 0.824 nan 8.240 nan 0.000 0.526 277 S N 0.892 116.375 115.700 -0.361 0.000 3.521 277 S HA -0.142 4.328 4.470 -0.000 0.000 0.328 277 S C 0.957 175.364 174.600 -0.322 0.000 1.165 277 S CA 0.616 58.587 58.200 -0.381 0.000 0.941 277 S CB -1.465 61.377 63.200 -0.597 0.000 0.951 277 S HN 1.202 nan 8.310 nan 0.000 0.539 278 G N 0.472 109.146 108.800 -0.210 0.000 2.477 278 G HA2 0.665 4.625 3.960 -0.000 0.000 0.304 278 G HA3 0.665 4.625 3.960 -0.000 0.000 0.304 278 G C -0.378 174.491 174.900 -0.052 0.000 1.175 278 G CA 0.060 45.091 45.100 -0.115 0.000 0.907 278 G HN 0.910 nan 8.290 nan 0.000 0.509 279 S N -1.191 114.496 115.700 -0.021 0.000 2.603 279 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 279 S C -1.173 173.551 174.600 0.207 0.000 1.168 279 S CA -0.693 57.518 58.200 0.018 0.000 0.963 279 S CB 1.812 64.877 63.200 -0.226 0.000 1.078 279 S HN 0.620 nan 8.310 nan 0.000 0.477 280 V N 3.024 123.127 119.914 0.316 0.000 2.588 280 V HA 0.602 4.721 4.120 -0.000 0.000 0.304 280 V C -1.068 175.134 176.094 0.180 0.000 1.042 280 V CA -0.678 61.786 62.300 0.273 0.000 0.877 280 V CB 1.709 33.613 31.823 0.135 0.000 0.996 280 V HN 0.880 nan 8.190 nan 0.000 0.425 281 L N 4.637 125.812 121.223 -0.081 0.000 2.337 281 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 281 L C 0.105 176.908 176.870 -0.110 0.000 1.018 281 L CA 0.428 55.047 54.840 -0.367 0.000 0.876 281 L CB 1.420 42.915 42.059 -0.940 0.000 1.236 281 L HN 0.666 nan 8.230 nan 0.000 0.436 282 S N 4.299 119.890 115.700 -0.181 0.000 2.537 282 S HA 0.658 5.128 4.470 -0.000 0.000 0.275 282 S C -0.562 174.104 174.600 0.110 0.000 1.272 282 S CA -0.261 57.953 58.200 0.023 0.000 1.050 282 S CB 0.516 63.797 63.200 0.136 0.000 0.961 282 S HN 0.744 nan 8.310 nan 0.000 0.496 283 E N 1.867 122.216 120.200 0.249 0.000 2.352 283 E HA 0.431 4.781 4.350 -0.000 0.000 0.280 283 E C 0.109 176.878 176.600 0.282 0.000 0.930 283 E CA -0.665 55.873 56.400 0.229 0.000 0.765 283 E CB 1.380 31.209 29.700 0.215 0.000 1.219 283 E HN 0.916 nan 8.360 nan 0.000 0.434 284 G N 2.657 111.588 108.800 0.218 0.000 2.416 284 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.301 284 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.301 284 G C -0.139 174.883 174.900 0.203 0.000 0.985 284 G CA 0.433 45.654 45.100 0.200 0.000 0.934 284 G HN 0.409 nan 8.290 nan 0.000 0.513 285 N N -0.458 118.371 118.700 0.215 0.000 2.495 285 N HA 0.504 5.244 4.740 -0.000 0.000 0.280 285 N C -0.292 175.211 175.510 -0.011 0.000 1.168 285 N CA -0.090 53.029 53.050 0.115 0.000 0.978 285 N CB 1.650 40.206 38.487 0.116 0.000 1.191 285 N HN 0.157 nan 8.380 nan 0.000 0.497 286 S N 1.133 116.770 115.700 -0.105 0.000 2.498 286 S HA 0.506 4.976 4.470 -0.000 0.000 0.324 286 S C -1.323 173.180 174.600 -0.161 0.000 1.071 286 S CA -0.640 57.526 58.200 -0.057 0.000 1.113 286 S CB -0.407 62.797 63.200 0.007 0.000 0.976 286 S HN 0.302 nan 8.310 nan 0.000 0.462 287 F N 3.430 123.459 119.950 0.131 0.000 2.293 287 F HA 0.314 4.841 4.527 0.001 0.000 0.370 287 F C 0.721 176.519 175.800 -0.004 0.000 1.090 287 F CA -0.568 57.463 58.000 0.051 0.000 1.133 287 F CB 1.527 40.508 39.000 -0.031 0.000 1.360 287 F HN 0.350 nan 8.300 nan 0.000 0.489 288 T N 5.198 119.826 114.554 0.123 0.000 3.029 288 T HA 0.426 4.775 4.350 -0.000 0.000 0.346 288 T C -0.088 174.589 174.700 -0.038 0.000 1.211 288 T CA -0.327 61.799 62.100 0.043 0.000 1.009 288 T CB -0.002 68.886 68.868 0.033 0.000 1.084 288 T HN 0.102 nan 8.240 nan 0.000 0.536 289 I N 2.989 123.503 120.570 -0.092 0.000 2.354 289 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 289 I C 0.845 176.910 176.117 -0.086 0.000 1.007 289 I CA -1.424 59.755 61.300 -0.201 0.000 1.167 289 I CB 0.298 38.056 38.000 -0.405 0.000 1.320 289 I HN 0.517 nan 8.210 nan 0.000 0.458 290 A N 5.942 128.732 122.820 -0.049 0.000 2.483 290 A HA 0.190 4.510 4.320 -0.000 0.000 0.238 290 A C 1.026 178.612 177.584 0.003 0.000 1.070 290 A CA 0.159 52.191 52.037 -0.009 0.000 0.770 290 A CB -0.119 18.885 19.000 0.007 0.000 1.008 290 A HN 0.858 nan 8.150 nan 0.000 0.497 291 N N -1.594 117.114 118.700 0.014 0.000 2.754 291 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 291 N C -0.900 174.628 175.510 0.029 0.000 1.093 291 N CA 1.226 54.291 53.050 0.025 0.000 0.699 291 N CB -1.064 37.444 38.487 0.035 0.000 1.016 291 N HN 0.680 nan 8.380 nan 0.000 0.552 292 L N 0.395 121.629 121.223 0.017 0.000 2.457 292 L HA 0.397 4.736 4.340 -0.000 0.000 0.266 292 L C 0.080 176.962 176.870 0.020 0.000 0.979 292 L CA -0.471 54.383 54.840 0.023 0.000 0.857 292 L CB 1.714 43.778 42.059 0.008 0.000 1.213 292 L HN 0.103 nan 8.230 nan 0.000 0.418 293 S N 3.380 119.095 115.700 0.024 0.000 2.564 293 S HA 0.468 4.938 4.470 -0.000 0.000 0.278 293 S C 1.602 176.216 174.600 0.024 0.000 1.333 293 S CA 0.211 58.424 58.200 0.023 0.000 1.048 293 S CB 1.276 64.489 63.200 0.021 0.000 0.900 293 S HN 0.926 nan 8.310 nan 0.000 0.505 294 A N 3.775 126.610 122.820 0.025 0.000 1.986 294 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 294 A C 2.281 179.881 177.584 0.027 0.000 1.171 294 A CA 2.053 54.108 52.037 0.029 0.000 0.640 294 A CB -1.301 17.718 19.000 0.032 0.000 0.811 294 A HN 1.428 nan 8.150 nan 0.000 0.451 295 S N -1.737 113.977 115.700 0.023 0.000 2.660 295 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 295 S C 0.865 175.477 174.600 0.019 0.000 0.966 295 S CA 0.811 59.023 58.200 0.021 0.000 0.940 295 S CB 0.029 63.239 63.200 0.017 0.000 0.773 295 S HN 0.367 nan 8.310 nan 0.000 0.535 296 K N 0.051 120.464 120.400 0.022 0.000 2.644 296 K HA 0.476 4.795 4.320 -0.000 0.000 0.198 296 K C 1.261 177.875 176.600 0.023 0.000 1.113 296 K CA 0.504 56.804 56.287 0.022 0.000 1.073 296 K CB 0.280 32.796 32.500 0.025 0.000 0.811 296 K HN 0.294 nan 8.250 nan 0.000 0.508 297 A N 0.304 123.137 122.820 0.022 0.000 2.032 297 A HA -0.201 4.118 4.320 -0.000 0.000 0.221 297 A C 1.938 179.520 177.584 -0.003 0.000 1.165 297 A CA 1.544 53.586 52.037 0.009 0.000 0.645 297 A CB -0.848 18.165 19.000 0.022 0.000 0.807 297 A HN 0.411 nan 8.150 nan 0.000 0.453 298 c N -0.576 118.039 118.600 0.024 0.000 2.485 298 c HA 0.025 4.595 4.570 -0.000 0.000 0.283 298 c C 2.365 176.459 174.090 0.007 0.000 1.478 298 c CA 0.977 57.329 56.329 0.039 0.000 1.741 298 c CB -1.598 40.948 42.510 0.061 0.000 1.675 298 c HN 0.726 nan 8.230 nan 0.000 0.573 299 K N 1.610 122.016 120.400 0.011 0.000 2.283 299 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 299 K C 1.900 178.520 176.600 0.033 0.000 1.048 299 K CA 1.463 57.768 56.287 0.030 0.000 0.948 299 K CB 0.022 32.576 32.500 0.091 0.000 0.742 299 K HN 0.494 nan 8.250 nan 0.000 0.458 300 V N -1.422 118.472 119.914 -0.034 0.000 2.809 300 V HA 0.022 4.141 4.120 -0.000 0.000 0.256 300 V C 0.895 176.864 176.094 -0.208 0.000 1.080 300 V CA 0.741 62.952 62.300 -0.147 0.000 1.102 300 V CB 0.156 31.610 31.823 -0.614 0.000 0.705 300 V HN 0.065 nan 8.190 nan 0.000 0.475 301 V N 1.722 121.511 119.914 -0.209 0.000 2.357 301 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 301 V C -0.241 175.747 176.094 -0.177 0.000 1.015 301 V CA -0.853 61.254 62.300 -0.322 0.000 0.827 301 V CB 1.111 32.395 31.823 -0.897 0.000 1.018 301 V HN 0.576 nan 8.190 nan 0.000 0.432 302 K N 5.671 125.898 120.400 -0.290 0.000 2.110 302 K HA 0.551 4.871 4.320 -0.000 0.000 0.263 302 K C -0.289 176.045 176.600 -0.444 0.000 0.975 302 K CA -0.718 55.298 56.287 -0.451 0.000 0.895 302 K CB 1.275 33.231 32.500 -0.908 0.000 1.060 302 K HN 0.663 nan 8.250 nan 0.000 0.448 303 K N 2.118 122.245 120.400 -0.456 0.000 2.090 303 K HA 0.320 4.640 4.320 -0.000 0.000 0.249 303 K C -0.386 175.710 176.600 -0.841 0.000 0.995 303 K CA -0.455 55.618 56.287 -0.357 0.000 0.914 303 K CB 0.735 33.105 32.500 -0.218 0.000 1.057 303 K HN 0.440 nan 8.250 nan 0.000 0.462 304 F N -0.574 119.329 119.950 -0.078 0.000 1.928 304 F HA 0.166 4.693 4.527 -0.001 0.000 0.221 304 F C 0.974 176.733 175.800 -0.068 0.000 1.265 304 F CA -0.517 57.431 58.000 -0.086 0.000 1.270 304 F CB 0.273 39.220 39.000 -0.088 0.000 1.955 304 F HN 0.368 nan 8.300 nan 0.000 0.147 305 N N 0.169 118.957 118.700 0.147 0.000 2.351 305 N HA 0.338 5.078 4.740 -0.000 0.000 0.254 305 N C -0.116 175.398 175.510 0.006 0.000 1.241 305 N CA 0.287 53.359 53.050 0.037 0.000 0.883 305 N CB 1.268 39.762 38.487 0.013 0.000 1.202 305 N HN 0.461 nan 8.380 nan 0.000 0.512 306 G N -0.727 108.098 108.800 0.042 0.000 3.108 306 G HA2 0.495 4.455 3.960 -0.000 0.000 0.268 306 G HA3 0.495 4.455 3.960 -0.000 0.000 0.268 306 G C 0.343 175.299 174.900 0.094 0.000 1.361 306 G CA -0.124 45.000 45.100 0.041 0.000 1.047 306 G HN 0.081 nan 8.290 nan 0.000 0.540 307 S N -2.299 113.492 115.700 0.151 0.000 2.099 307 S HA 0.137 4.606 4.470 -0.000 0.000 0.253 307 S C 0.378 175.197 174.600 0.365 0.000 0.937 307 S CA -0.229 58.136 58.200 0.275 0.000 1.507 307 S CB -0.325 62.943 63.200 0.112 0.000 1.110 307 S HN 0.416 nan 8.310 nan 0.000 0.532 308 I N 3.568 124.253 120.570 0.191 0.000 2.460 308 I HA 0.402 4.572 4.170 -0.000 0.000 0.297 308 I C -0.741 175.500 176.117 0.207 0.000 1.139 308 I CA 0.167 61.557 61.300 0.150 0.000 1.340 308 I CB -0.077 37.928 38.000 0.007 0.000 1.444 308 I HN 0.376 nan 8.210 nan 0.000 0.557 309 F N 5.610 125.565 119.950 0.009 0.000 2.588 309 F HA 0.518 5.044 4.527 -0.001 0.000 0.314 309 F C -0.883 174.868 175.800 -0.082 0.000 1.134 309 F CA -0.406 57.496 58.000 -0.163 0.000 0.961 309 F CB 1.756 40.360 39.000 -0.660 0.000 1.239 309 F HN 0.135 nan 8.300 nan 0.000 0.448 310 S N 5.210 120.342 115.700 -0.947 0.000 2.557 310 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 310 S C -1.779 172.255 174.600 -0.944 0.000 1.116 310 S CA -0.775 56.972 58.200 -0.756 0.000 0.992 310 S CB 1.779 64.826 63.200 -0.256 0.000 1.028 310 S HN 0.719 nan 8.310 nan 0.000 0.484 311 D N 1.767 121.774 120.400 -0.655 0.000 2.457 311 D HA 0.390 5.029 4.640 -0.000 0.000 0.240 311 D C -1.232 175.012 176.300 -0.093 0.000 1.041 311 D CA -0.459 53.358 54.000 -0.306 0.000 0.861 311 D CB 1.384 42.136 40.800 -0.080 0.000 1.394 311 D HN 0.609 nan 8.370 nan 0.000 0.473 312 N N 0.535 119.238 118.700 0.005 0.000 2.371 312 N HA 0.409 5.149 4.740 -0.000 0.000 0.291 312 N C 0.142 175.704 175.510 0.086 0.000 1.053 312 N CA -0.626 52.443 53.050 0.033 0.000 0.870 312 N CB 1.980 40.475 38.487 0.014 0.000 1.503 312 N HN 0.577 nan 8.380 nan 0.000 0.485 313 G N 0.953 109.801 108.800 0.080 0.000 2.337 313 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.290 313 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.290 313 G C -0.036 174.944 174.900 0.133 0.000 1.003 313 G CA 0.653 45.809 45.100 0.093 0.000 0.825 313 G HN 0.478 nan 8.290 nan 0.000 0.509 314 S N -1.584 114.225 115.700 0.182 0.000 2.669 314 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 314 S C 0.496 175.235 174.600 0.232 0.000 1.225 314 S CA -0.031 58.316 58.200 0.244 0.000 0.991 314 S CB 2.139 65.580 63.200 0.401 0.000 0.987 314 S HN 1.481 nan 8.310 nan 0.000 0.552 315 V N -0.081 119.981 119.914 0.248 0.000 2.914 315 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 315 V C -1.246 175.009 176.094 0.269 0.000 1.084 315 V CA -1.040 61.385 62.300 0.209 0.000 0.963 315 V CB 1.579 33.483 31.823 0.136 0.000 1.025 315 V HN 0.619 nan 8.190 nan 0.000 0.432 316 L N 4.079 125.419 121.223 0.195 0.000 2.343 316 L HA 0.676 5.016 4.340 -0.000 0.000 0.278 316 L C 0.041 176.976 176.870 0.108 0.000 0.996 316 L CA 0.116 55.060 54.840 0.173 0.000 0.831 316 L CB 0.923 43.051 42.059 0.116 0.000 1.232 316 L HN 0.906 nan 8.230 nan 0.000 0.413 317 N N 4.491 123.247 118.700 0.094 0.000 2.671 317 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 317 N C 0.989 176.534 175.510 0.058 0.000 1.053 317 N CA 1.117 54.204 53.050 0.060 0.000 0.732 317 N CB -1.004 37.509 38.487 0.043 0.000 0.887 317 N HN 1.272 nan 8.380 nan 0.000 0.546 318 G N -1.402 107.436 108.800 0.064 0.000 2.180 318 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 318 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 318 G C 0.000 174.935 174.900 0.059 0.000 0.989 318 G CA 0.972 46.105 45.100 0.056 0.000 0.692 318 G HN 0.666 nan 8.290 nan 0.000 0.526 319 S N -0.659 115.083 115.700 0.069 0.000 2.549 319 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 319 S C 0.372 175.021 174.600 0.081 0.000 1.109 319 S CA -0.076 58.163 58.200 0.065 0.000 0.905 319 S CB 1.959 65.191 63.200 0.053 0.000 1.081 319 S HN 1.615 nan 8.310 nan 0.000 0.477 320 A N 1.741 124.606 122.820 0.074 0.000 2.561 320 A HA 0.435 4.755 4.320 -0.000 0.000 0.234 320 A C 0.485 178.123 177.584 0.089 0.000 1.055 320 A CA -0.130 51.957 52.037 0.085 0.000 0.756 320 A CB -0.449 18.591 19.000 0.068 0.000 0.986 320 A HN 1.052 nan 8.150 nan 0.000 0.505 321 V N -0.400 119.580 119.914 0.110 0.000 3.193 321 V HA 0.803 4.922 4.120 -0.000 0.000 0.320 321 V C -0.227 175.923 176.094 0.093 0.000 1.112 321 V CA -0.766 61.596 62.300 0.104 0.000 1.026 321 V CB 1.975 33.876 31.823 0.130 0.000 1.128 321 V HN 0.823 nan 8.190 nan 0.000 0.452 322 D N 0.807 121.259 120.400 0.086 0.000 2.323 322 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 322 D C 0.007 176.367 176.300 0.100 0.000 1.347 322 D CA -0.277 53.773 54.000 0.082 0.000 0.988 322 D CB 1.514 42.352 40.800 0.064 0.000 1.314 322 D HN 0.614 nan 8.370 nan 0.000 0.564 323 L N 2.343 123.645 121.223 0.133 0.000 2.592 323 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 323 L C 2.417 179.417 176.870 0.216 0.000 1.127 323 L CA 0.129 55.087 54.840 0.196 0.000 0.884 323 L CB -0.072 42.165 42.059 0.297 0.000 1.065 323 L HN 0.293 nan 8.230 nan 0.000 0.457 324 S N 0.210 115.995 115.700 0.141 0.000 2.400 324 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 324 S C 1.906 176.574 174.600 0.113 0.000 1.025 324 S CA 1.314 59.587 58.200 0.121 0.000 0.993 324 S CB -0.683 62.561 63.200 0.073 0.000 0.808 324 S HN 0.447 nan 8.310 nan 0.000 0.478 325 G N -0.363 108.492 108.800 0.092 0.000 2.920 325 G HA2 0.020 3.980 3.960 -0.000 0.000 0.208 325 G HA3 0.020 3.980 3.960 -0.000 0.000 0.208 325 G C 1.119 176.045 174.900 0.043 0.000 1.159 325 G CA 0.484 45.617 45.100 0.055 0.000 0.784 325 G HN 0.655 nan 8.290 nan 0.000 0.535 326 c N 0.144 118.810 118.600 0.110 0.000 2.472 326 c HA 0.422 4.991 4.570 -0.000 0.000 0.278 326 c C 1.930 175.883 174.090 -0.229 0.000 1.447 326 c CA -0.056 56.309 56.329 0.060 0.000 1.773 326 c CB -1.084 41.649 42.510 0.371 0.000 1.793 326 c HN 0.787 nan 8.230 nan 0.000 0.544 327 G N 0.488 109.204 108.800 -0.141 0.000 2.546 327 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.285 327 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.285 327 G C -0.623 173.990 174.900 -0.478 0.000 1.105 327 G CA -0.492 44.447 45.100 -0.268 0.000 1.189 327 G HN 0.393 nan 8.290 nan 0.000 0.534 328 F N -0.045 119.939 119.950 0.057 0.000 2.588 328 F HA 0.740 5.267 4.527 0.000 0.000 0.314 328 F C 0.725 176.557 175.800 0.053 0.000 1.069 328 F CA -0.806 57.241 58.000 0.079 0.000 0.931 328 F CB 2.116 41.228 39.000 0.187 0.000 1.260 328 F HN 0.163 nan 8.300 nan 0.000 0.465 329 S N 0.698 116.549 115.700 0.252 0.000 2.632 329 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 329 S C -0.094 174.582 174.600 0.127 0.000 1.260 329 S CA -0.704 57.577 58.200 0.134 0.000 1.010 329 S CB 1.305 64.554 63.200 0.081 0.000 0.965 329 S HN 0.742 nan 8.310 nan 0.000 0.534 330 A N 1.338 124.205 122.820 0.077 0.000 2.407 330 A HA 0.346 4.666 4.320 -0.000 0.000 0.248 330 A C -0.661 176.969 177.584 0.077 0.000 1.082 330 A CA -0.197 51.879 52.037 0.065 0.000 0.785 330 A CB -0.164 18.864 19.000 0.047 0.000 1.020 330 A HN 0.762 nan 8.150 nan 0.000 0.489 331 Y N 2.552 122.824 120.300 -0.046 0.000 2.585 331 Y HA 0.267 4.817 4.550 0.000 0.000 0.354 331 Y C 1.677 177.561 175.900 -0.027 0.000 1.024 331 Y CA 0.438 58.514 58.100 -0.039 0.000 1.321 331 Y CB 0.393 38.808 38.460 -0.074 0.000 1.151 331 Y HN 0.756 nan 8.280 nan 0.000 0.525 332 T N -0.463 114.108 114.554 0.030 0.000 3.054 332 T HA 0.099 4.449 4.350 -0.000 0.000 0.259 332 T C 0.857 175.602 174.700 0.076 0.000 1.092 332 T CA 0.209 62.343 62.100 0.057 0.000 1.121 332 T CB -0.191 68.681 68.868 0.006 0.000 0.912 332 T HN 0.433 nan 8.240 nan 0.000 0.489 333 S N 1.976 117.675 115.700 -0.003 0.000 2.573 333 S HA 0.294 4.764 4.470 -0.000 0.000 0.277 333 S C 0.287 175.037 174.600 0.250 0.000 1.346 333 S CA -0.395 57.851 58.200 0.077 0.000 1.034 333 S CB 0.396 63.575 63.200 -0.036 0.000 0.879 333 S HN 0.266 nan 8.310 nan 0.000 0.528 334 K N 1.526 122.035 120.400 0.181 0.000 2.098 334 K HA 0.414 4.734 4.320 -0.000 0.000 0.261 334 K C -0.350 176.314 176.600 0.107 0.000 0.987 334 K CA -0.587 55.772 56.287 0.121 0.000 0.916 334 K CB 0.537 33.077 32.500 0.066 0.000 1.039 334 K HN 0.377 nan 8.250 nan 0.000 0.455 335 I N 5.429 125.950 120.570 -0.082 0.000 2.307 335 I HA 0.118 4.287 4.170 -0.000 0.000 0.289 335 I C -0.927 174.960 176.117 -0.383 0.000 1.021 335 I CA -2.320 58.754 61.300 -0.376 0.000 1.224 335 I CB 0.847 38.468 38.000 -0.632 0.000 1.376 335 I HN 0.361 nan 8.210 nan 0.000 0.470 336 P HA -0.143 nan 4.420 nan 0.000 0.217 336 P C 0.156 177.374 177.300 -0.136 0.000 1.150 336 P CA 1.301 64.298 63.100 -0.171 0.000 0.832 336 P CB 0.015 31.676 31.700 -0.065 0.000 0.787 337 Y N -0.677 119.521 120.300 -0.169 0.000 2.316 337 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 337 Y C 0.773 176.697 175.900 0.040 0.000 1.267 337 Y CA -1.862 56.193 58.100 -0.075 0.000 1.311 337 Y CB -0.044 38.344 38.460 -0.120 0.000 1.267 337 Y HN -0.290 nan 8.280 nan 0.000 0.516 338 I N 3.061 123.742 120.570 0.185 0.000 2.472 338 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 338 I C -0.881 175.374 176.117 0.230 0.000 1.016 338 I CA -0.655 60.701 61.300 0.093 0.000 1.348 338 I CB 0.894 38.902 38.000 0.013 0.000 1.417 338 I HN 0.819 nan 8.210 nan 0.000 0.521 339 Y N 2.530 122.778 120.300 -0.087 0.000 2.609 339 Y HA 0.537 5.086 4.550 -0.001 0.000 0.336 339 Y C -1.603 174.176 175.900 -0.201 0.000 1.129 339 Y CA -1.816 56.205 58.100 -0.132 0.000 1.040 339 Y CB 1.020 39.369 38.460 -0.185 0.000 1.310 339 Y HN 0.443 nan 8.280 nan 0.000 0.460 340 D N 1.675 122.012 120.400 -0.105 0.000 2.453 340 D HA 0.367 5.007 4.640 -0.000 0.000 0.238 340 D C -1.655 174.612 176.300 -0.055 0.000 1.088 340 D CA -0.524 53.391 54.000 -0.143 0.000 0.854 340 D CB 1.783 42.542 40.800 -0.068 0.000 1.076 340 D HN 0.753 nan 8.370 nan 0.000 0.533 341 V N 5.142 124.994 119.914 -0.105 0.000 2.353 341 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 341 V C -0.264 175.866 176.094 0.059 0.000 1.049 341 V CA -0.245 62.077 62.300 0.037 0.000 0.896 341 V CB 0.643 32.481 31.823 0.026 0.000 1.025 341 V HN 0.539 nan 8.190 nan 0.000 0.475 342 Q N 8.710 128.575 119.800 0.108 0.000 2.352 342 Q HA 0.305 4.645 4.340 -0.000 0.000 0.260 342 Q C -2.236 173.811 176.000 0.079 0.000 0.976 342 Q CA -1.595 54.252 55.803 0.074 0.000 0.881 342 Q CB 0.609 29.393 28.738 0.078 0.000 1.235 342 Q HN 0.597 nan 8.270 nan 0.000 0.419 343 P HA -0.060 nan 4.420 nan 0.000 0.266 343 P C -0.695 176.643 177.300 0.063 0.000 1.215 343 P CA -0.143 62.990 63.100 0.055 0.000 0.763 343 P CB 0.448 32.170 31.700 0.037 0.000 0.806 344 M N 5.029 124.675 119.600 0.077 0.000 2.268 344 M HA 0.151 4.631 4.480 -0.000 0.000 0.349 344 M C 0.025 176.360 176.300 0.059 0.000 1.485 344 M CA 0.833 56.178 55.300 0.074 0.000 1.094 344 M CB -0.599 32.055 32.600 0.089 0.000 1.843 344 M HN 0.494 nan 8.290 nan 0.000 0.460 345 T N 0.530 115.113 114.554 0.048 0.000 2.864 345 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 345 T C 0.807 175.527 174.700 0.034 0.000 1.082 345 T CA -0.494 61.630 62.100 0.040 0.000 1.009 345 T CB 1.105 69.993 68.868 0.033 0.000 1.234 345 T HN 0.514 nan 8.240 nan 0.000 0.526 346 T N 0.788 115.360 114.554 0.029 0.000 2.746 346 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 346 T C 1.638 176.349 174.700 0.019 0.000 1.039 346 T CA 1.906 64.021 62.100 0.024 0.000 1.142 346 T CB -0.452 68.429 68.868 0.022 0.000 0.866 346 T HN 0.721 nan 8.240 nan 0.000 0.444 347 E N 1.018 121.229 120.200 0.020 0.000 2.023 347 E HA -0.075 4.274 4.350 -0.000 0.000 0.196 347 E C 1.999 178.610 176.600 0.018 0.000 1.003 347 E CA 0.651 57.062 56.400 0.017 0.000 0.809 347 E CB -0.767 28.944 29.700 0.018 0.000 0.755 347 E HN 0.214 nan 8.360 nan 0.000 0.449 348 L N 0.771 122.008 121.223 0.023 0.000 1.956 348 L HA -0.239 4.100 4.340 -0.000 0.000 0.216 348 L C 2.142 179.022 176.870 0.017 0.000 1.073 348 L CA 2.517 57.372 54.840 0.026 0.000 0.762 348 L CB -1.135 40.946 42.059 0.037 0.000 0.889 348 L HN 0.165 nan 8.230 nan 0.000 0.433 349 A N -1.408 121.422 122.820 0.016 0.000 1.917 349 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 349 A C 2.289 179.868 177.584 -0.007 0.000 1.182 349 A CA 1.917 53.955 52.037 0.003 0.000 0.633 349 A CB -0.789 18.216 19.000 0.009 0.000 0.819 349 A HN 0.667 nan 8.150 nan 0.000 0.448 350 Q N -0.064 119.737 119.800 0.001 0.000 2.084 350 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 350 Q C 2.407 178.404 176.000 -0.005 0.000 0.978 350 Q CA 1.958 57.760 55.803 -0.002 0.000 0.844 350 Q CB -0.447 28.293 28.738 0.004 0.000 0.898 350 Q HN 0.620 nan 8.270 nan 0.000 0.426 351 S N -0.115 115.585 115.700 0.001 0.000 2.355 351 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 351 S C 2.096 176.693 174.600 -0.005 0.000 1.031 351 S CA 0.890 59.092 58.200 0.004 0.000 0.993 351 S CB -0.219 62.989 63.200 0.013 0.000 0.859 351 S HN 0.423 nan 8.310 nan 0.000 0.453 352 I N 1.191 121.753 120.570 -0.013 0.000 2.208 352 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 352 I C 2.532 178.611 176.117 -0.064 0.000 1.097 352 I CA 1.538 62.816 61.300 -0.037 0.000 1.363 352 I CB -0.803 37.169 38.000 -0.047 0.000 1.051 352 I HN 0.354 nan 8.210 nan 0.000 0.413 353 T N 0.237 114.757 114.554 -0.057 0.000 2.684 353 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 353 T C 1.502 176.172 174.700 -0.049 0.000 1.036 353 T CA 1.714 63.775 62.100 -0.065 0.000 1.148 353 T CB -0.342 68.498 68.868 -0.046 0.000 0.863 353 T HN 0.351 nan 8.240 nan 0.000 0.436 354 D N 0.880 121.264 120.400 -0.027 0.000 2.149 354 D HA -0.070 4.569 4.640 -0.000 0.000 0.198 354 D C 1.802 178.101 176.300 -0.001 0.000 0.990 354 D CA 1.047 55.039 54.000 -0.012 0.000 0.839 354 D CB -0.414 40.384 40.800 -0.003 0.000 0.948 354 D HN 0.328 nan 8.370 nan 0.000 0.460 355 N N -0.408 118.296 118.700 0.006 0.000 2.270 355 N HA 0.138 4.878 4.740 -0.000 0.000 0.198 355 N C -0.659 174.872 175.510 0.035 0.000 1.117 355 N CA -0.130 52.954 53.050 0.057 0.000 0.845 355 N CB 0.393 38.933 38.487 0.088 0.000 0.980 355 N HN -0.020 nan 8.380 nan 0.000 0.486 356 A N -0.261 122.519 122.820 -0.068 0.000 2.310 356 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 356 A C 0.735 178.248 177.584 -0.119 0.000 1.147 356 A CA 0.221 52.152 52.037 -0.176 0.000 0.818 356 A CB 0.179 19.038 19.000 -0.234 0.000 1.096 356 A HN 0.400 nan 8.150 nan 0.000 0.495 357 G N 0.435 109.147 108.800 -0.148 0.000 2.603 357 G HA2 0.343 4.302 3.960 -0.000 0.000 0.686 357 G HA3 0.343 4.302 3.960 -0.000 0.000 0.686 357 G C -0.008 174.921 174.900 0.047 0.000 1.286 357 G CA -0.143 44.909 45.100 -0.080 0.000 0.871 357 G HN 2.135 nan 8.290 nan 0.000 0.568 358 S N -0.631 115.080 115.700 0.019 0.000 2.608 358 S HA 0.616 5.086 4.470 -0.000 0.000 0.261 358 S C 1.749 176.363 174.600 0.023 0.000 1.314 358 S CA 1.004 59.224 58.200 0.033 0.000 0.992 358 S CB 1.259 64.481 63.200 0.037 0.000 0.935 358 S HN 2.880 nan 8.310 nan 0.000 0.564 359 G N 0.353 109.141 108.800 -0.020 0.000 2.168 359 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 359 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 359 G C 0.098 174.972 174.900 -0.044 0.000 0.997 359 G CA 0.632 45.710 45.100 -0.037 0.000 0.708 359 G HN 0.787 nan 8.290 nan 0.000 0.520 360 K N -1.022 119.341 120.400 -0.062 0.000 3.257 360 K HA 0.385 4.705 4.320 -0.000 0.000 0.196 360 K C -0.104 176.343 176.600 -0.255 0.000 1.089 360 K CA -0.600 55.645 56.287 -0.070 0.000 0.959 360 K CB 0.624 33.142 32.500 0.031 0.000 0.719 360 K HN 0.222 nan 8.250 nan 0.000 0.446 361 L N 0.000 121.010 121.223 -0.354 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 361 L CA 0.000 54.521 54.840 -0.532 0.000 0.813 361 L CB 0.000 41.792 42.059 -0.444 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502