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 1zb1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPYLFDLKL KDTEKLDWKK GLSSYLKKSY GSSQWRTFYD EKATSELDHL DATA SEQUENCE RNNANGELAP SSLSEQNLKY YSFLEHLYFR LGSKGSRLKM DFTWYDAEYS DATA SEQUENCE SAQKGLKYTQ HTLAFEKSCT LFNIAVIFTQ IARENINEDY KNSIANLTKA DATA SEQUENCE FSCFEYLSEN FLNSPSVDLQ SENTRFLANI CHAEAQELFV LKLLNDQISS DATA SEQUENCE KQYTLISKLS RATCNLFQKC HDFMKEIDDD VAIYGEPKWK TTVTCKLHFY DATA SEQUENCE KSLSAYYHGL HLEEENRVGE AIAFLDFSMQ QLISSLPFKT WLVEFIDFDG DATA SEQUENCE FKETLEKKQK ELIKDNDFIY HESVPAVVQV DSIKALDAIK SPTWEKILEP DATA SEQUENCE YMQDVANKYD SLYRGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 K N 2.880 123.380 120.400 0.166 0.000 2.185 2 K HA 0.568 4.890 4.320 0.003 0.000 0.269 2 K C -2.450 174.367 176.600 0.360 0.000 0.987 2 K CA -1.620 54.831 56.287 0.274 0.000 0.865 2 K CB 1.003 33.663 32.500 0.266 0.000 1.090 2 K HN 0.267 nan 8.250 nan 0.000 0.450 3 P HA -0.063 nan 4.420 nan 0.000 0.271 3 P C -1.383 175.984 177.300 0.112 0.000 1.216 3 P CA 0.029 63.222 63.100 0.155 0.000 0.771 3 P CB 0.368 32.123 31.700 0.093 0.000 0.864 4 Y N 4.152 124.339 120.300 -0.188 0.000 2.402 4 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 4 Y C -0.737 174.988 175.900 -0.291 0.000 0.960 4 Y CA -0.667 57.182 58.100 -0.417 0.000 1.228 4 Y CB 0.654 38.739 38.460 -0.624 0.000 1.120 4 Y HN 0.198 nan 8.280 nan 0.000 0.491 5 L N 6.371 127.380 121.223 -0.357 0.000 2.307 5 L HA 0.408 4.750 4.340 0.003 0.000 0.284 5 L C -0.751 176.013 176.870 -0.177 0.000 1.023 5 L CA -0.978 53.708 54.840 -0.258 0.000 0.810 5 L CB 0.866 42.843 42.059 -0.137 0.000 1.231 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 F N 1.084 120.912 119.950 -0.203 0.000 2.529 6 F HA 0.082 4.610 4.527 0.002 0.000 0.365 6 F C 0.696 176.465 175.800 -0.051 0.000 1.102 6 F CA -0.755 57.115 58.000 -0.217 0.000 1.271 6 F CB 0.043 38.566 39.000 -0.794 0.000 1.120 6 F HN 0.391 nan 8.300 nan 0.000 0.579 7 D N 4.627 125.233 120.400 0.344 0.000 2.380 7 D HA 0.264 4.906 4.640 0.003 0.000 0.230 7 D C 0.247 176.796 176.300 0.416 0.000 1.154 7 D CA -0.068 54.096 54.000 0.273 0.000 0.859 7 D CB 0.811 41.728 40.800 0.195 0.000 1.045 7 D HN 0.263 nan 8.370 nan 0.000 0.495 8 L N 1.727 123.154 121.223 0.340 0.000 2.439 8 L HA 0.304 4.646 4.340 0.003 0.000 0.261 8 L C 0.700 177.758 176.870 0.314 0.000 1.153 8 L CA -0.545 54.556 54.840 0.436 0.000 0.808 8 L CB 0.488 42.742 42.059 0.326 0.000 1.126 8 L HN -0.056 nan 8.230 nan 0.000 0.460 9 K N 1.643 122.214 120.400 0.285 0.000 2.164 9 K HA 0.568 4.890 4.320 0.003 0.000 0.258 9 K C -0.610 176.093 176.600 0.171 0.000 0.951 9 K CA -0.381 55.944 56.287 0.063 0.000 0.844 9 K CB 1.446 33.756 32.500 -0.318 0.000 1.099 9 K HN 0.338 nan 8.250 nan 0.000 0.435 10 L N 2.099 123.406 121.223 0.140 0.000 2.456 10 L HA 0.348 4.690 4.340 0.003 0.000 0.257 10 L C 0.274 177.261 176.870 0.196 0.000 1.162 10 L CA -0.443 54.525 54.840 0.212 0.000 0.808 10 L CB 0.672 42.816 42.059 0.143 0.000 1.136 10 L HN 0.345 nan 8.230 nan 0.000 0.466 11 K N 1.139 121.697 120.400 0.264 0.000 2.211 11 K HA 0.258 4.580 4.320 0.003 0.000 0.275 11 K C -1.154 175.657 176.600 0.351 0.000 1.024 11 K CA -0.791 55.644 56.287 0.246 0.000 0.887 11 K CB 1.058 33.655 32.500 0.163 0.000 1.084 11 K HN 0.382 nan 8.250 nan 0.000 0.463 12 D N 1.041 121.589 120.400 0.247 0.000 2.329 12 D HA 0.180 4.822 4.640 0.003 0.000 0.246 12 D C -0.092 176.316 176.300 0.180 0.000 1.111 12 D CA 0.163 54.238 54.000 0.125 0.000 0.941 12 D CB 1.694 42.425 40.800 -0.114 0.000 1.169 12 D HN 0.330 nan 8.370 nan 0.000 0.441 13 T N -0.247 114.230 114.554 -0.129 0.000 2.903 13 T HA 0.280 4.632 4.350 0.003 0.000 0.299 13 T C -0.875 173.689 174.700 -0.226 0.000 1.093 13 T CA -0.702 61.120 62.100 -0.464 0.000 1.002 13 T CB 1.167 69.136 68.868 -1.498 0.000 1.127 13 T HN 0.172 nan 8.240 nan 0.000 0.488 14 E N 1.664 121.758 120.200 -0.177 0.000 2.343 14 E HA 0.271 4.622 4.350 0.003 0.000 0.269 14 E C -0.453 176.062 176.600 -0.142 0.000 1.047 14 E CA -0.722 55.632 56.400 -0.076 0.000 0.874 14 E CB 0.858 30.538 29.700 -0.032 0.000 1.033 14 E HN 0.387 nan 8.360 nan 0.000 0.409 15 K N 2.454 122.800 120.400 -0.090 0.000 2.472 15 K HA 0.025 4.347 4.320 0.003 0.000 0.280 15 K C -1.194 175.359 176.600 -0.079 0.000 1.028 15 K CA 0.081 56.320 56.287 -0.079 0.000 1.045 15 K CB 0.101 32.575 32.500 -0.045 0.000 0.902 15 K HN 0.261 nan 8.250 nan 0.000 0.478 16 L N 3.928 125.104 121.223 -0.078 0.000 2.322 16 L HA 0.374 4.716 4.340 0.003 0.000 0.281 16 L C -0.941 175.890 176.870 -0.066 0.000 1.014 16 L CA -0.114 54.664 54.840 -0.104 0.000 0.815 16 L CB 1.622 43.602 42.059 -0.133 0.000 1.247 16 L HN 0.739 nan 8.230 nan 0.000 0.421 17 D N 3.621 123.974 120.400 -0.078 0.000 2.479 17 D HA 0.035 4.677 4.640 0.003 0.000 0.218 17 D C 0.470 176.789 176.300 0.033 0.000 1.131 17 D CA -0.089 53.916 54.000 0.008 0.000 0.916 17 D CB 0.338 41.143 40.800 0.009 0.000 1.022 17 D HN 0.628 nan 8.370 nan 0.000 0.515 18 W N 3.004 124.345 121.300 0.069 0.000 2.363 18 W HA -0.113 4.549 4.660 0.003 0.000 0.296 18 W C 2.263 178.869 176.519 0.144 0.000 1.212 18 W CA 0.516 57.923 57.345 0.104 0.000 1.260 18 W CB 0.316 29.829 29.460 0.089 0.000 1.131 18 W HN 0.354 nan 8.180 nan 0.000 0.530 19 K N 0.279 120.907 120.400 0.381 0.000 1.985 19 K HA -0.236 4.086 4.320 0.003 0.000 0.210 19 K C 1.936 178.682 176.600 0.244 0.000 1.047 19 K CA 1.825 58.331 56.287 0.366 0.000 0.932 19 K CB -0.424 32.252 32.500 0.293 0.000 0.716 19 K HN -0.011 nan 8.250 nan 0.000 0.439 20 K N 0.452 120.930 120.400 0.130 0.000 2.097 20 K HA -0.110 4.212 4.320 0.003 0.000 0.205 20 K C 2.146 178.751 176.600 0.009 0.000 1.050 20 K CA 1.554 57.860 56.287 0.031 0.000 0.938 20 K CB -0.267 32.233 32.500 0.000 0.000 0.718 20 K HN 0.235 nan 8.250 nan 0.000 0.442 21 G N 1.241 110.054 108.800 0.021 0.000 2.421 21 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 21 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 21 G C 1.368 176.319 174.900 0.085 0.000 1.171 21 G CA 0.747 45.829 45.100 -0.030 0.000 0.775 21 G HN 0.264 nan 8.290 nan 0.000 0.543 22 L N 1.732 123.107 121.223 0.252 0.000 2.044 22 L HA 0.006 4.348 4.340 0.003 0.000 0.205 22 L C 3.230 180.280 176.870 0.300 0.000 1.075 22 L CA 2.359 57.435 54.840 0.393 0.000 0.747 22 L CB -0.673 41.749 42.059 0.605 0.000 0.903 22 L HN 0.360 nan 8.230 nan 0.000 0.435 23 S N -2.361 113.407 115.700 0.113 0.000 2.382 23 S HA -0.219 4.253 4.470 0.003 0.000 0.228 23 S C 2.208 176.609 174.600 -0.332 0.000 1.027 23 S CA 1.402 59.466 58.200 -0.226 0.000 0.991 23 S CB -1.039 61.896 63.200 -0.442 0.000 0.823 23 S HN 0.473 nan 8.310 nan 0.000 0.469 24 S N 0.561 116.148 115.700 -0.188 0.000 2.370 24 S HA -0.181 4.291 4.470 0.003 0.000 0.226 24 S C 1.667 176.192 174.600 -0.125 0.000 1.033 24 S CA 1.351 59.435 58.200 -0.193 0.000 1.011 24 S CB -0.805 62.326 63.200 -0.116 0.000 0.852 24 S HN 0.718 nan 8.310 nan 0.000 0.457 25 Y N 1.849 122.084 120.300 -0.109 0.000 2.145 25 Y HA -0.036 4.517 4.550 0.003 0.000 0.286 25 Y C 1.883 177.744 175.900 -0.066 0.000 1.145 25 Y CA 1.807 59.865 58.100 -0.070 0.000 1.148 25 Y CB -0.501 37.963 38.460 0.007 0.000 0.981 25 Y HN 0.254 nan 8.280 nan 0.000 0.507 26 L N 0.050 121.259 121.223 -0.024 0.000 2.093 26 L HA -0.186 4.156 4.340 0.003 0.000 0.208 26 L C 2.467 179.307 176.870 -0.051 0.000 1.085 26 L CA 1.570 56.441 54.840 0.052 0.000 0.755 26 L CB -0.567 41.822 42.059 0.549 0.000 0.904 26 L HN 0.103 nan 8.230 nan 0.000 0.435 27 K N 1.363 121.594 120.400 -0.282 0.000 2.032 27 K HA -0.202 4.120 4.320 0.003 0.000 0.209 27 K C 2.006 178.483 176.600 -0.205 0.000 1.048 27 K CA 1.606 57.695 56.287 -0.329 0.000 0.927 27 K CB -0.065 32.104 32.500 -0.551 0.000 0.712 27 K HN 0.355 nan 8.250 nan 0.000 0.441 28 K N -1.180 119.061 120.400 -0.265 0.000 2.459 28 K HA 0.128 4.450 4.320 0.003 0.000 0.193 28 K C 1.472 177.876 176.600 -0.326 0.000 1.030 28 K CA 1.024 57.166 56.287 -0.242 0.000 1.026 28 K CB 0.408 32.779 32.500 -0.215 0.000 0.809 28 K HN -0.096 nan 8.250 nan 0.000 0.504 29 S N 0.166 115.565 115.700 -0.503 0.000 2.441 29 S HA 0.077 4.549 4.470 0.003 0.000 0.224 29 S C 0.903 175.068 174.600 -0.724 0.000 1.043 29 S CA 0.352 58.099 58.200 -0.754 0.000 0.948 29 S CB -0.136 62.314 63.200 -1.251 0.000 0.810 29 S HN 0.436 nan 8.310 nan 0.000 0.504 30 Y N 0.717 120.910 120.300 -0.177 0.000 2.535 30 Y HA 0.472 5.024 4.550 0.003 0.000 0.264 30 Y C 1.203 177.105 175.900 0.004 0.000 1.087 30 Y CA 0.157 58.196 58.100 -0.102 0.000 1.285 30 Y CB 0.544 38.925 38.460 -0.132 0.000 1.200 30 Y HN 0.314 nan 8.280 nan 0.000 0.514 31 G N -0.140 108.754 108.800 0.157 0.000 2.587 31 G HA2 -0.169 3.793 3.960 0.003 0.000 0.686 31 G HA3 -0.169 3.793 3.960 0.003 0.000 0.686 31 G C 0.343 175.386 174.900 0.238 0.000 1.236 31 G CA -0.366 44.814 45.100 0.134 0.000 0.820 31 G HN 0.046 nan 8.290 nan 0.000 0.645 32 S N 0.276 116.091 115.700 0.191 0.000 2.404 32 S HA -0.258 4.214 4.470 0.003 0.000 0.230 32 S C 2.812 177.621 174.600 0.348 0.000 1.046 32 S CA 2.948 61.322 58.200 0.291 0.000 1.135 32 S CB -0.600 62.704 63.200 0.173 0.000 1.056 32 S HN 2.128 nan 8.310 nan 0.000 0.426 33 S N 0.536 116.358 115.700 0.202 0.000 2.660 33 S HA 0.071 4.543 4.470 0.003 0.000 0.228 33 S C 1.291 175.968 174.600 0.129 0.000 0.966 33 S CA 0.305 58.586 58.200 0.135 0.000 0.940 33 S CB -0.098 63.157 63.200 0.090 0.000 0.773 33 S HN 0.370 nan 8.310 nan 0.000 0.535 34 Q N -0.493 119.436 119.800 0.214 0.000 2.477 34 Q HA 0.133 4.475 4.340 0.003 0.000 0.252 34 Q C 1.512 177.703 176.000 0.318 0.000 0.869 34 Q CA 0.567 56.512 55.803 0.236 0.000 0.969 34 Q CB -0.663 28.241 28.738 0.277 0.000 1.144 34 Q HN 0.755 nan 8.270 nan 0.000 0.577 35 W N 3.530 124.967 121.300 0.228 0.000 2.302 35 W HA -0.208 4.454 4.660 0.003 0.000 0.320 35 W C 1.647 178.342 176.519 0.293 0.000 1.241 35 W CA 1.903 59.416 57.345 0.279 0.000 1.264 35 W CB -0.516 29.050 29.460 0.176 0.000 1.154 35 W HN -0.036 nan 8.180 nan 0.000 0.483 36 R N -0.134 119.792 120.500 -0.957 0.000 2.185 36 R HA -0.169 4.173 4.340 0.003 0.000 0.247 36 R C 2.067 178.186 176.300 -0.302 0.000 1.159 36 R CA 2.102 57.638 56.100 -0.939 0.000 0.988 36 R CB -1.097 28.655 30.300 -0.912 0.000 0.871 36 R HN 0.285 nan 8.270 nan 0.000 0.458 37 T N 0.336 114.758 114.554 -0.219 0.000 2.881 37 T HA -0.093 4.259 4.350 0.003 0.000 0.270 37 T C 0.919 175.357 174.700 -0.436 0.000 1.068 37 T CA 1.122 63.011 62.100 -0.353 0.000 1.131 37 T CB -0.102 68.449 68.868 -0.528 0.000 0.871 37 T HN 0.169 nan 8.240 nan 0.000 0.479 38 F N -0.739 119.165 119.950 -0.077 0.000 2.727 38 F HA 0.360 4.889 4.527 0.003 0.000 0.302 38 F C 0.280 176.218 175.800 0.230 0.000 1.097 38 F CA -1.160 56.862 58.000 0.037 0.000 1.330 38 F CB -0.028 38.955 39.000 -0.028 0.000 1.084 38 F HN 0.078 nan 8.300 nan 0.000 0.578 39 Y N 1.483 121.892 120.300 0.182 0.000 2.330 39 Y HA 0.373 4.925 4.550 0.003 0.000 0.336 39 Y C -0.439 175.525 175.900 0.105 0.000 1.036 39 Y CA -1.771 56.457 58.100 0.213 0.000 1.125 39 Y CB 0.691 39.305 38.460 0.256 0.000 1.194 39 Y HN -0.137 nan 8.280 nan 0.000 0.469 40 D N 5.444 125.641 120.400 -0.338 0.000 2.485 40 D HA 0.087 4.729 4.640 0.003 0.000 0.229 40 D C 0.767 176.695 176.300 -0.621 0.000 1.101 40 D CA -0.005 53.797 54.000 -0.330 0.000 0.906 40 D CB 0.718 41.420 40.800 -0.162 0.000 1.019 40 D HN 0.928 nan 8.370 nan 0.000 0.516 41 E N 3.343 123.209 120.200 -0.557 0.000 2.058 41 E HA -0.246 4.106 4.350 0.003 0.000 0.194 41 E C 1.578 178.072 176.600 -0.178 0.000 0.997 41 E CA 1.150 57.324 56.400 -0.378 0.000 0.801 41 E CB 0.300 29.999 29.700 -0.002 0.000 0.746 41 E HN 0.363 nan 8.360 nan 0.000 0.450 42 K N -0.027 120.294 120.400 -0.131 0.000 2.002 42 K HA -0.163 4.159 4.320 0.003 0.000 0.209 42 K C 2.077 178.625 176.600 -0.086 0.000 1.048 42 K CA 1.383 57.619 56.287 -0.086 0.000 0.930 42 K CB -0.263 32.187 32.500 -0.083 0.000 0.714 42 K HN 0.173 nan 8.250 nan 0.000 0.438 43 A N 0.391 123.141 122.820 -0.115 0.000 1.902 43 A HA -0.129 4.193 4.320 0.003 0.000 0.217 43 A C 2.158 179.756 177.584 0.022 0.000 1.181 43 A CA 2.178 54.171 52.037 -0.074 0.000 0.623 43 A CB -0.994 17.944 19.000 -0.103 0.000 0.818 43 A HN 0.485 nan 8.150 nan 0.000 0.443 44 T N -0.683 113.834 114.554 -0.062 0.000 2.867 44 T HA -0.097 4.255 4.350 0.003 0.000 0.268 44 T C 2.202 176.930 174.700 0.046 0.000 1.057 44 T CA 1.535 63.626 62.100 -0.015 0.000 1.136 44 T CB -0.231 68.627 68.868 -0.015 0.000 0.874 44 T HN 0.512 nan 8.240 nan 0.000 0.466 45 S N 0.874 116.595 115.700 0.035 0.000 2.387 45 S HA -0.101 4.371 4.470 0.003 0.000 0.226 45 S C 2.013 176.649 174.600 0.060 0.000 1.026 45 S CA 1.035 59.273 58.200 0.062 0.000 0.972 45 S CB -0.201 63.019 63.200 0.034 0.000 0.814 45 S HN 0.571 nan 8.310 nan 0.000 0.477 46 E N 0.485 120.713 120.200 0.047 0.000 2.106 46 E HA -0.104 4.248 4.350 0.003 0.000 0.192 46 E C 2.064 178.720 176.600 0.093 0.000 0.984 46 E CA 1.089 57.540 56.400 0.086 0.000 0.806 46 E CB -0.269 29.463 29.700 0.054 0.000 0.750 46 E HN 0.432 nan 8.360 nan 0.000 0.458 47 L N 1.680 122.913 121.223 0.016 0.000 2.046 47 L HA -0.178 4.164 4.340 0.003 0.000 0.208 47 L C 1.871 178.638 176.870 -0.173 0.000 1.077 47 L CA 2.058 56.758 54.840 -0.234 0.000 0.747 47 L CB -0.319 41.345 42.059 -0.658 0.000 0.896 47 L HN -0.035 nan 8.230 nan 0.000 0.432 48 D N -1.743 118.661 120.400 0.007 0.000 2.144 48 D HA -0.276 4.366 4.640 0.003 0.000 0.199 48 D C 2.192 178.571 176.300 0.131 0.000 0.984 48 D CA 1.453 55.552 54.000 0.165 0.000 0.834 48 D CB -0.149 40.780 40.800 0.216 0.000 0.955 48 D HN 0.608 nan 8.370 nan 0.000 0.465 49 H N -0.705 118.368 119.070 0.004 0.000 2.357 49 H HA -0.094 4.464 4.556 0.003 0.000 0.301 49 H C 2.155 177.461 175.328 -0.036 0.000 1.082 49 H CA 0.960 57.004 56.048 -0.006 0.000 1.342 49 H CB 0.001 29.765 29.762 0.004 0.000 1.389 49 H HN 0.197 nan 8.280 nan 0.000 0.511 50 L N 1.521 122.712 121.223 -0.053 0.000 2.042 50 L HA -0.167 4.175 4.340 0.003 0.000 0.210 50 L C 2.717 179.444 176.870 -0.237 0.000 1.076 50 L CA 1.680 56.442 54.840 -0.130 0.000 0.749 50 L CB -0.704 41.335 42.059 -0.033 0.000 0.893 50 L HN 0.130 nan 8.230 nan 0.000 0.432 51 R N -0.483 119.813 120.500 -0.340 0.000 2.081 51 R HA -0.181 4.161 4.340 0.003 0.000 0.235 51 R C 2.125 178.264 176.300 -0.268 0.000 1.131 51 R CA 2.029 57.803 56.100 -0.542 0.000 0.960 51 R CB -0.375 29.648 30.300 -0.463 0.000 0.856 51 R HN 0.592 nan 8.270 nan 0.000 0.436 52 N N 0.150 118.755 118.700 -0.159 0.000 2.069 52 N HA -0.146 4.596 4.740 0.003 0.000 0.191 52 N C 1.277 176.702 175.510 -0.142 0.000 1.031 52 N CA 1.320 54.301 53.050 -0.116 0.000 0.852 52 N CB -0.126 38.331 38.487 -0.049 0.000 1.018 52 N HN 0.240 nan 8.380 nan 0.000 0.423 53 N N 0.571 119.148 118.700 -0.205 0.000 2.453 53 N HA -0.033 4.709 4.740 0.003 0.000 0.183 53 N C 1.027 176.467 175.510 -0.116 0.000 1.041 53 N CA 0.427 53.366 53.050 -0.185 0.000 0.900 53 N CB -0.100 38.228 38.487 -0.265 0.000 0.961 53 N HN 0.244 nan 8.380 nan 0.000 0.443 54 A N -0.164 122.587 122.820 -0.115 0.000 2.251 54 A HA 0.124 4.446 4.320 0.003 0.000 0.209 54 A C 0.975 178.547 177.584 -0.020 0.000 1.187 54 A CA 0.365 52.369 52.037 -0.055 0.000 0.823 54 A CB 0.141 19.115 19.000 -0.043 0.000 0.846 54 A HN 0.148 nan 8.150 nan 0.000 0.486 55 N N -0.415 118.256 118.700 -0.049 0.000 2.387 55 N HA 0.184 4.926 4.740 0.003 0.000 0.259 55 N C 0.431 175.917 175.510 -0.040 0.000 1.369 55 N CA 0.543 53.577 53.050 -0.027 0.000 0.867 55 N CB 1.247 39.697 38.487 -0.061 0.000 1.341 55 N HN 0.370 nan 8.380 nan 0.000 0.495 56 G N 0.378 109.153 108.800 -0.041 0.000 3.135 56 G HA2 0.235 4.197 3.960 0.003 0.000 0.159 56 G HA3 0.235 4.197 3.960 0.003 0.000 0.159 56 G C 0.250 175.135 174.900 -0.024 0.000 1.244 56 G CA -0.210 44.868 45.100 -0.037 0.000 0.965 56 G HN 0.023 nan 8.290 nan 0.000 0.599 57 E N -0.210 119.977 120.200 -0.021 0.000 2.494 57 E HA 0.157 4.509 4.350 0.003 0.000 0.193 57 E C 0.496 177.090 176.600 -0.010 0.000 1.074 57 E CA -0.296 56.096 56.400 -0.012 0.000 0.867 57 E CB 0.037 29.732 29.700 -0.008 0.000 0.924 57 E HN 0.156 nan 8.360 nan 0.000 0.502 58 L N 1.395 122.609 121.223 -0.016 0.000 2.499 58 L HA 0.027 4.369 4.340 0.003 0.000 0.281 58 L C 0.745 177.611 176.870 -0.007 0.000 1.234 58 L CA -0.454 54.378 54.840 -0.013 0.000 0.839 58 L CB 0.223 42.269 42.059 -0.022 0.000 1.104 58 L HN 0.109 nan 8.230 nan 0.000 0.500 59 A N 3.633 126.452 122.820 -0.001 0.000 2.406 59 A HA 0.250 4.572 4.320 0.003 0.000 0.243 59 A C -1.533 176.051 177.584 -0.000 0.000 1.082 59 A CA -1.014 51.026 52.037 0.005 0.000 0.786 59 A CB -0.149 18.858 19.000 0.011 0.000 1.029 59 A HN 0.633 nan 8.150 nan 0.000 0.495 60 P HA -0.206 nan 4.420 nan 0.000 0.216 60 P C 1.716 179.004 177.300 -0.019 0.000 1.167 60 P CA 2.421 65.516 63.100 -0.007 0.000 0.914 60 P CB 0.058 31.765 31.700 0.011 0.000 0.793 61 S N -1.253 114.451 115.700 0.006 0.000 2.382 61 S HA -0.140 4.332 4.470 0.003 0.000 0.228 61 S C 2.164 176.768 174.600 0.007 0.000 1.027 61 S CA 1.560 59.769 58.200 0.014 0.000 0.991 61 S CB -1.037 62.190 63.200 0.044 0.000 0.823 61 S HN 0.185 nan 8.310 nan 0.000 0.469 62 S N 0.863 116.568 115.700 0.007 0.000 2.387 62 S HA 0.116 4.588 4.470 0.003 0.000 0.226 62 S C 1.759 176.350 174.600 -0.015 0.000 1.026 62 S CA 0.454 58.658 58.200 0.007 0.000 0.972 62 S CB -0.362 62.843 63.200 0.008 0.000 0.814 62 S HN 0.428 nan 8.310 nan 0.000 0.477 63 L N 0.927 122.132 121.223 -0.029 0.000 2.017 63 L HA -0.094 4.248 4.340 0.003 0.000 0.208 63 L C 2.717 179.541 176.870 -0.075 0.000 1.073 63 L CA 1.859 56.672 54.840 -0.045 0.000 0.745 63 L CB -0.852 41.183 42.059 -0.041 0.000 0.894 63 L HN 0.440 nan 8.230 nan 0.000 0.432 64 S N -0.372 115.260 115.700 -0.114 0.000 2.353 64 S HA -0.314 4.158 4.470 0.003 0.000 0.222 64 S C 1.907 176.405 174.600 -0.171 0.000 1.035 64 S CA 1.990 60.063 58.200 -0.212 0.000 1.025 64 S CB -0.298 62.731 63.200 -0.285 0.000 0.902 64 S HN 0.516 nan 8.310 nan 0.000 0.440 65 E N -0.206 119.946 120.200 -0.079 0.000 2.097 65 E HA -0.239 4.112 4.350 0.003 0.000 0.196 65 E C 2.180 178.757 176.600 -0.039 0.000 1.000 65 E CA 1.553 57.938 56.400 -0.024 0.000 0.804 65 E CB -0.175 29.576 29.700 0.084 0.000 0.740 65 E HN 0.533 nan 8.360 nan 0.000 0.454 66 Q N 0.391 120.178 119.800 -0.020 0.000 2.084 66 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 66 Q C 1.904 177.925 176.000 0.035 0.000 0.978 66 Q CA 1.005 56.811 55.803 0.005 0.000 0.844 66 Q CB -0.569 28.153 28.738 -0.026 0.000 0.898 66 Q HN 0.405 nan 8.270 nan 0.000 0.426 67 N N 0.450 119.151 118.700 0.000 0.000 2.188 67 N HA -0.065 4.677 4.740 0.003 0.000 0.184 67 N C 2.005 177.550 175.510 0.058 0.000 1.018 67 N CA 0.746 53.834 53.050 0.062 0.000 0.858 67 N CB -0.015 38.463 38.487 -0.015 0.000 0.989 67 N HN 0.217 nan 8.380 nan 0.000 0.426 68 L N 1.354 122.495 121.223 -0.136 0.000 2.093 68 L HA -0.109 4.233 4.340 0.003 0.000 0.208 68 L C 2.314 179.090 176.870 -0.157 0.000 1.085 68 L CA 1.092 55.757 54.840 -0.292 0.000 0.755 68 L CB -0.168 41.327 42.059 -0.941 0.000 0.904 68 L HN 0.055 nan 8.230 nan 0.000 0.435 69 K N -1.068 119.298 120.400 -0.057 0.000 2.097 69 K HA -0.195 4.127 4.320 0.003 0.000 0.205 69 K C 2.144 178.889 176.600 0.242 0.000 1.050 69 K CA 1.281 57.661 56.287 0.155 0.000 0.938 69 K CB -0.233 32.387 32.500 0.200 0.000 0.718 69 K HN 0.148 nan 8.250 nan 0.000 0.442 70 Y N 0.383 120.742 120.300 0.099 0.000 2.242 70 Y HA -0.252 4.300 4.550 0.003 0.000 0.291 70 Y C 2.081 178.089 175.900 0.181 0.000 1.137 70 Y CA 1.052 59.221 58.100 0.115 0.000 1.181 70 Y CB -0.473 38.038 38.460 0.084 0.000 0.989 70 Y HN 0.069 nan 8.280 nan 0.000 0.527 71 Y N 0.041 120.347 120.300 0.010 0.000 2.224 71 Y HA -0.236 4.316 4.550 0.004 0.000 0.289 71 Y C 2.627 178.483 175.900 -0.072 0.000 1.146 71 Y CA 2.007 60.070 58.100 -0.061 0.000 1.182 71 Y CB -0.431 38.077 38.460 0.080 0.000 0.983 71 Y HN 0.078 nan 8.280 nan 0.000 0.524 72 S N 0.172 115.978 115.700 0.177 0.000 2.370 72 S HA -0.226 4.246 4.470 0.003 0.000 0.226 72 S C 1.731 176.377 174.600 0.077 0.000 1.033 72 S CA 1.448 59.719 58.200 0.119 0.000 1.011 72 S CB -0.828 62.514 63.200 0.236 0.000 0.852 72 S HN 0.625 nan 8.310 nan 0.000 0.457 73 F N 2.184 122.110 119.950 -0.039 0.000 2.102 73 F HA -0.115 4.414 4.527 0.003 0.000 0.298 73 F C 1.746 177.446 175.800 -0.167 0.000 1.105 73 F CA 1.090 59.037 58.000 -0.088 0.000 1.239 73 F CB -0.422 38.353 39.000 -0.374 0.000 0.991 73 F HN 0.069 nan 8.300 nan 0.000 0.474 74 L N 0.764 121.736 121.223 -0.419 0.000 2.046 74 L HA -0.187 4.155 4.340 0.003 0.000 0.208 74 L C 2.431 178.973 176.870 -0.546 0.000 1.077 74 L CA 1.954 56.477 54.840 -0.528 0.000 0.747 74 L CB -1.494 40.190 42.059 -0.625 0.000 0.896 74 L HN 0.247 nan 8.230 nan 0.000 0.432 75 E N -1.070 118.770 120.200 -0.601 0.000 2.072 75 E HA -0.205 4.147 4.350 0.003 0.000 0.191 75 E C 2.228 178.249 176.600 -0.965 0.000 0.985 75 E CA 1.460 57.431 56.400 -0.715 0.000 0.801 75 E CB -0.105 29.220 29.700 -0.625 0.000 0.750 75 E HN 0.596 nan 8.360 nan 0.000 0.452 76 H N -1.075 117.601 119.070 -0.657 0.000 2.389 76 H HA -0.054 4.504 4.556 0.003 0.000 0.299 76 H C 1.830 176.722 175.328 -0.727 0.000 1.081 76 H CA 1.187 56.881 56.048 -0.589 0.000 1.345 76 H CB 0.011 29.583 29.762 -0.318 0.000 1.393 76 H HN 0.142 nan 8.280 nan 0.000 0.520 77 L N -0.037 120.773 121.223 -0.688 0.000 2.042 77 L HA -0.217 4.125 4.340 0.003 0.000 0.210 77 L C 2.040 178.750 176.870 -0.266 0.000 1.076 77 L CA 1.599 56.079 54.840 -0.601 0.000 0.749 77 L CB -0.718 41.044 42.059 -0.496 0.000 0.893 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 Y N -1.411 118.682 120.300 -0.346 0.000 2.181 78 Y HA -0.289 4.263 4.550 0.004 0.000 0.288 78 Y C 2.150 178.043 175.900 -0.012 0.000 1.146 78 Y CA 1.531 59.527 58.100 -0.174 0.000 1.164 78 Y CB -0.147 38.191 38.460 -0.205 0.000 0.982 78 Y HN 0.184 nan 8.280 nan 0.000 0.515 79 F N 0.638 120.490 119.950 -0.162 0.000 2.202 79 F HA -0.172 4.357 4.527 0.003 0.000 0.301 79 F C 2.229 177.900 175.800 -0.215 0.000 1.082 79 F CA 1.350 59.234 58.000 -0.194 0.000 1.313 79 F CB -0.755 38.186 39.000 -0.098 0.000 1.024 79 F HN 0.124 nan 8.300 nan 0.000 0.495 80 R N -0.819 119.657 120.500 -0.039 0.000 2.156 80 R HA 0.142 4.484 4.340 0.003 0.000 0.207 80 R C 1.958 178.213 176.300 -0.074 0.000 1.040 80 R CA 0.618 56.673 56.100 -0.074 0.000 1.013 80 R CB -0.106 30.112 30.300 -0.137 0.000 0.931 80 R HN 0.283 nan 8.270 nan 0.000 0.465 81 L N -0.460 120.704 121.223 -0.098 0.000 2.425 81 L HA 0.239 4.581 4.340 0.003 0.000 0.215 81 L C 1.289 178.101 176.870 -0.097 0.000 1.065 81 L CA 0.443 55.249 54.840 -0.056 0.000 0.842 81 L CB -0.334 41.721 42.059 -0.006 0.000 1.033 81 L HN 0.355 nan 8.230 nan 0.000 0.474 82 G N 1.283 109.931 108.800 -0.255 0.000 2.566 82 G HA2 -0.421 3.541 3.960 0.003 0.000 0.280 82 G HA3 -0.421 3.541 3.960 0.003 0.000 0.280 82 G C 0.915 175.788 174.900 -0.045 0.000 1.225 82 G CA 0.667 45.529 45.100 -0.397 0.000 0.966 82 G HN 0.393 nan 8.290 nan 0.000 0.560 83 S N -0.063 115.651 115.700 0.024 0.000 2.469 83 S HA -0.033 4.439 4.470 0.003 0.000 0.238 83 S C 1.808 176.465 174.600 0.096 0.000 0.998 83 S CA 1.899 60.170 58.200 0.117 0.000 0.957 83 S CB -0.146 63.108 63.200 0.089 0.000 0.764 83 S HN 0.753 nan 8.310 nan 0.000 0.514 84 K N 0.951 121.384 120.400 0.055 0.000 2.486 84 K HA 0.116 4.438 4.320 0.003 0.000 0.194 84 K C 2.108 178.745 176.600 0.062 0.000 1.033 84 K CA 0.495 56.814 56.287 0.053 0.000 1.004 84 K CB -0.479 32.043 32.500 0.036 0.000 0.798 84 K HN 0.539 nan 8.250 nan 0.000 0.495 85 G N 1.548 110.403 108.800 0.093 0.000 2.448 85 G HA2 -0.263 3.699 3.960 0.003 0.000 0.219 85 G HA3 -0.263 3.699 3.960 0.003 0.000 0.219 85 G C 1.453 176.426 174.900 0.122 0.000 1.127 85 G CA 1.025 46.196 45.100 0.118 0.000 0.766 85 G HN 0.398 nan 8.290 nan 0.000 0.552 86 S N 0.071 115.852 115.700 0.135 0.000 2.603 86 S HA 0.065 4.537 4.470 0.003 0.000 0.229 86 S C 2.017 176.631 174.600 0.024 0.000 0.972 86 S CA 0.261 58.540 58.200 0.132 0.000 0.935 86 S CB -0.149 63.155 63.200 0.174 0.000 0.769 86 S HN 0.463 nan 8.310 nan 0.000 0.536 87 R N 0.717 121.222 120.500 0.008 0.000 2.148 87 R HA 0.186 4.528 4.340 0.003 0.000 0.223 87 R C 1.827 178.080 176.300 -0.079 0.000 1.088 87 R CA 1.003 57.104 56.100 0.002 0.000 0.985 87 R CB -0.564 29.776 30.300 0.067 0.000 0.880 87 R HN 0.448 nan 8.270 nan 0.000 0.451 88 L N 0.934 122.020 121.223 -0.230 0.000 2.275 88 L HA -0.089 4.253 4.340 0.003 0.000 0.215 88 L C 0.523 177.231 176.870 -0.270 0.000 1.119 88 L CA 0.804 55.431 54.840 -0.355 0.000 0.790 88 L CB -0.410 41.493 42.059 -0.260 0.000 0.919 88 L HN 0.148 nan 8.230 nan 0.000 0.443 89 K N 0.294 120.468 120.400 -0.377 0.000 3.156 89 K HA -0.183 4.139 4.320 0.003 0.000 0.266 89 K C -0.296 175.882 176.600 -0.703 0.000 0.966 89 K CA 0.374 56.169 56.287 -0.819 0.000 0.719 89 K CB -1.008 31.107 32.500 -0.642 0.000 1.333 89 K HN 0.199 nan 8.250 nan 0.000 0.468 90 M N 1.103 120.330 119.600 -0.623 0.000 2.200 90 M HA 0.046 4.528 4.480 0.003 0.000 0.355 90 M C 0.490 176.422 176.300 -0.614 0.000 1.283 90 M CA 0.285 55.107 55.300 -0.797 0.000 1.124 90 M CB 0.438 32.187 32.600 -1.419 0.000 1.625 90 M HN 0.003 nan 8.290 nan 0.000 0.463 91 D N 4.107 124.286 120.400 -0.368 0.000 2.801 91 D HA 0.144 4.786 4.640 0.003 0.000 0.232 91 D C -0.414 175.852 176.300 -0.056 0.000 1.128 91 D CA 0.166 54.103 54.000 -0.106 0.000 1.003 91 D CB -0.741 40.025 40.800 -0.057 0.000 1.110 91 D HN 0.374 nan 8.370 nan 0.000 0.477 92 F N 0.800 120.848 119.950 0.163 0.000 2.557 92 F HA 0.007 4.536 4.527 0.003 0.000 0.384 92 F C 1.303 177.295 175.800 0.320 0.000 1.057 92 F CA 0.150 58.292 58.000 0.237 0.000 1.169 92 F CB 0.323 39.594 39.000 0.452 0.000 1.070 92 F HN -0.228 nan 8.300 nan 0.000 0.554 93 T N 3.507 118.198 114.554 0.228 0.000 2.840 93 T HA 0.348 4.700 4.350 0.003 0.000 0.287 93 T C -1.149 173.484 174.700 -0.112 0.000 0.991 93 T CA -0.644 61.544 62.100 0.147 0.000 0.964 93 T CB 0.593 69.450 68.868 -0.018 0.000 0.954 93 T HN 0.402 nan 8.240 nan 0.000 0.438 94 W N 1.873 123.283 121.300 0.183 0.000 2.819 94 W HA 0.624 5.286 4.660 0.003 0.000 0.337 94 W C -0.974 175.581 176.519 0.060 0.000 1.077 94 W CA -0.989 56.417 57.345 0.103 0.000 1.226 94 W CB 1.118 30.547 29.460 -0.052 0.000 1.419 94 W HN 0.556 nan 8.180 nan 0.000 0.502 95 Y N 1.703 122.170 120.300 0.279 0.000 2.376 95 Y HA 0.260 4.812 4.550 0.004 0.000 0.325 95 Y C 0.712 176.705 175.900 0.156 0.000 1.199 95 Y CA -0.421 57.770 58.100 0.151 0.000 1.206 95 Y CB 0.692 39.188 38.460 0.060 0.000 1.229 95 Y HN 0.202 nan 8.280 nan 0.000 0.480 96 D N 1.106 121.667 120.400 0.268 0.000 2.399 96 D HA 0.288 4.930 4.640 0.003 0.000 0.241 96 D C -0.208 176.155 176.300 0.106 0.000 1.133 96 D CA 0.009 54.119 54.000 0.184 0.000 0.890 96 D CB 0.876 41.793 40.800 0.194 0.000 1.201 96 D HN 0.675 nan 8.370 nan 0.000 0.432 97 A N 2.354 125.185 122.820 0.018 0.000 2.540 97 A HA 0.023 4.345 4.320 0.003 0.000 0.239 97 A C 0.307 177.740 177.584 -0.252 0.000 1.061 97 A CA 0.062 52.017 52.037 -0.137 0.000 0.758 97 A CB 0.050 18.912 19.000 -0.229 0.000 0.991 97 A HN 0.488 nan 8.150 nan 0.000 0.502 98 E N 2.540 122.585 120.200 -0.258 0.000 1.998 98 E HA 0.289 4.641 4.350 0.003 0.000 0.257 98 E C -0.841 175.617 176.600 -0.238 0.000 1.038 98 E CA -0.018 56.270 56.400 -0.188 0.000 0.869 98 E CB 0.235 29.875 29.700 -0.100 0.000 1.135 98 E HN 0.715 nan 8.360 nan 0.000 0.430 99 Y N 0.506 120.748 120.300 -0.096 0.000 2.958 99 Y HA 0.179 4.730 4.550 0.003 0.000 0.480 99 Y C 1.198 177.000 175.900 -0.164 0.000 1.384 99 Y CA -0.534 57.458 58.100 -0.179 0.000 1.949 99 Y CB 0.120 38.387 38.460 -0.322 0.000 1.690 99 Y HN 0.098 nan 8.280 nan 0.000 0.720 100 S N -0.619 115.082 115.700 0.001 0.000 2.621 100 S HA 0.322 4.794 4.470 0.003 0.000 0.302 100 S C 0.058 174.621 174.600 -0.062 0.000 1.093 100 S CA -0.353 57.809 58.200 -0.062 0.000 1.017 100 S CB 1.397 64.523 63.200 -0.122 0.000 1.077 100 S HN 0.617 nan 8.310 nan 0.000 0.517 101 S N 0.037 115.711 115.700 -0.044 0.000 3.581 101 S HA -0.197 4.275 4.470 0.003 0.000 0.354 101 S C -0.170 174.423 174.600 -0.011 0.000 1.059 101 S CA 0.525 58.705 58.200 -0.033 0.000 1.060 101 S CB -1.342 61.825 63.200 -0.056 0.000 0.908 101 S HN 1.188 nan 8.310 nan 0.000 0.475 102 A N 0.632 123.458 122.820 0.010 0.000 2.374 102 A HA 0.710 5.032 4.320 0.003 0.000 0.317 102 A C -0.097 177.511 177.584 0.040 0.000 1.094 102 A CA -0.662 51.401 52.037 0.044 0.000 0.765 102 A CB 0.904 19.952 19.000 0.080 0.000 1.268 102 A HN 0.570 nan 8.150 nan 0.000 0.438 103 Q N 2.382 122.215 119.800 0.056 0.000 2.320 103 Q HA 0.065 4.407 4.340 0.003 0.000 0.262 103 Q C -0.320 175.707 176.000 0.045 0.000 1.225 103 Q CA 0.085 55.915 55.803 0.046 0.000 0.916 103 Q CB 0.184 28.954 28.738 0.053 0.000 1.417 103 Q HN 0.370 nan 8.270 nan 0.000 0.462 104 K N 1.137 121.554 120.400 0.030 0.000 2.484 104 K HA 0.033 4.355 4.320 0.003 0.000 0.280 104 K C 1.002 177.633 176.600 0.052 0.000 1.013 104 K CA 0.667 56.971 56.287 0.027 0.000 1.029 104 K CB 0.301 32.806 32.500 0.008 0.000 0.902 104 K HN 0.920 nan 8.250 nan 0.000 0.481 105 G N 2.290 111.148 108.800 0.097 0.000 2.198 105 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 105 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 105 G C -0.113 174.893 174.900 0.176 0.000 1.025 105 G CA -0.034 45.193 45.100 0.212 0.000 0.769 105 G HN 0.561 nan 8.290 nan 0.000 0.507 106 L N 0.571 121.850 121.223 0.094 0.000 2.278 106 L HA 0.579 4.921 4.340 0.003 0.000 0.287 106 L C 0.746 177.467 176.870 -0.250 0.000 1.072 106 L CA -0.508 54.274 54.840 -0.097 0.000 0.819 106 L CB 0.375 42.399 42.059 -0.059 0.000 1.176 106 L HN 0.446 nan 8.230 nan 0.000 0.435 107 K N 3.238 123.319 120.400 -0.532 0.000 2.400 107 K HA 0.613 4.935 4.320 0.003 0.000 0.246 107 K C -1.828 174.327 176.600 -0.742 0.000 0.995 107 K CA -0.893 55.010 56.287 -0.641 0.000 0.840 107 K CB 1.980 33.884 32.500 -0.994 0.000 1.293 107 K HN 0.231 nan 8.250 nan 0.000 0.445 108 Y N -0.510 119.775 120.300 -0.024 0.000 2.524 108 Y HA 0.391 4.943 4.550 0.003 0.000 0.347 108 Y C -0.723 175.199 175.900 0.036 0.000 1.005 108 Y CA -0.861 57.224 58.100 -0.025 0.000 1.025 108 Y CB 3.052 41.481 38.460 -0.051 0.000 1.275 108 Y HN 0.582 nan 8.280 nan 0.000 0.460 109 T N 2.774 117.369 114.554 0.068 0.000 2.812 109 T HA 0.519 4.871 4.350 0.003 0.000 0.282 109 T C -1.239 173.364 174.700 -0.162 0.000 0.990 109 T CA -0.812 61.314 62.100 0.043 0.000 0.960 109 T CB 1.391 70.244 68.868 -0.025 0.000 0.948 109 T HN 0.586 nan 8.240 nan 0.000 0.438 110 Q N 1.008 120.734 119.800 -0.124 0.000 2.340 110 Q HA 0.316 4.658 4.340 0.003 0.000 0.276 110 Q C -0.216 175.871 176.000 0.145 0.000 1.048 110 Q CA -0.732 54.930 55.803 -0.235 0.000 0.832 110 Q CB 1.179 29.553 28.738 -0.606 0.000 1.373 110 Q HN 0.683 nan 8.270 nan 0.000 0.409 111 H N 0.587 119.740 119.070 0.138 0.000 2.512 111 H HA 0.042 4.600 4.556 0.003 0.000 0.279 111 H C 0.491 176.021 175.328 0.337 0.000 0.999 111 H CA 1.183 57.328 56.048 0.162 0.000 1.283 111 H CB 0.052 29.835 29.762 0.034 0.000 1.421 111 H HN 0.670 nan 8.280 nan 0.000 0.554 112 T N -0.649 114.147 114.554 0.403 0.000 2.940 112 T HA 0.071 4.423 4.350 0.003 0.000 0.309 112 T C 1.768 176.700 174.700 0.386 0.000 1.056 112 T CA -0.379 61.928 62.100 0.345 0.000 1.137 112 T CB 0.842 69.848 68.868 0.231 0.000 0.976 112 T HN 0.123 nan 8.240 nan 0.000 0.547 113 L N 2.343 123.745 121.223 0.299 0.000 2.191 113 L HA -0.036 4.306 4.340 0.003 0.000 0.212 113 L C 3.104 179.953 176.870 -0.035 0.000 1.103 113 L CA 1.357 56.278 54.840 0.135 0.000 0.769 113 L CB -1.017 41.133 42.059 0.153 0.000 0.908 113 L HN 0.948 nan 8.230 nan 0.000 0.438 114 A N 0.006 122.853 122.820 0.045 0.000 1.933 114 A HA -0.263 4.059 4.320 0.003 0.000 0.218 114 A C 2.138 179.721 177.584 -0.002 0.000 1.175 114 A CA 1.449 53.536 52.037 0.083 0.000 0.628 114 A CB -0.681 18.453 19.000 0.223 0.000 0.814 114 A HN 0.393 nan 8.150 nan 0.000 0.444 115 F N 0.856 120.750 119.950 -0.093 0.000 2.113 115 F HA -0.101 4.428 4.527 0.004 0.000 0.297 115 F C 2.166 177.787 175.800 -0.299 0.000 1.103 115 F CA 2.058 59.967 58.000 -0.152 0.000 1.248 115 F CB -0.530 38.482 39.000 0.020 0.000 0.999 115 F HN 0.352 nan 8.300 nan 0.000 0.475 116 E N 0.465 120.441 120.200 -0.375 0.000 2.077 116 E HA -0.198 4.154 4.350 0.003 0.000 0.193 116 E C 2.133 178.440 176.600 -0.488 0.000 0.989 116 E CA 1.835 57.892 56.400 -0.572 0.000 0.800 116 E CB -0.199 28.834 29.700 -1.111 0.000 0.746 116 E HN 0.409 nan 8.360 nan 0.000 0.452 117 K N 0.090 120.224 120.400 -0.444 0.000 2.025 117 K HA -0.116 4.206 4.320 0.003 0.000 0.207 117 K C 2.459 178.829 176.600 -0.382 0.000 1.049 117 K CA 1.487 57.539 56.287 -0.392 0.000 0.933 117 K CB -0.329 31.932 32.500 -0.399 0.000 0.714 117 K HN 0.237 nan 8.250 nan 0.000 0.438 118 S N 1.084 116.338 115.700 -0.744 0.000 2.370 118 S HA -0.231 4.241 4.470 0.003 0.000 0.226 118 S C 2.409 176.604 174.600 -0.675 0.000 1.033 118 S CA 1.417 59.014 58.200 -1.005 0.000 1.011 118 S CB -0.931 61.558 63.200 -1.184 0.000 0.852 118 S HN 0.449 nan 8.310 nan 0.000 0.457 119 C N 1.690 120.465 119.300 -0.875 0.000 2.440 119 C HA 0.012 4.474 4.460 0.003 0.000 0.278 119 C C 2.976 177.476 174.990 -0.817 0.000 1.295 119 C CA 1.433 59.798 59.018 -1.088 0.000 1.738 119 C CB -1.850 24.558 27.740 -2.220 0.000 1.987 119 C HN 0.713 nan 8.230 nan 0.000 0.492 120 T N 1.121 115.307 114.554 -0.614 0.000 2.746 120 T HA -0.181 4.171 4.350 0.003 0.000 0.267 120 T C 1.560 176.170 174.700 -0.150 0.000 1.039 120 T CA 1.714 63.704 62.100 -0.183 0.000 1.142 120 T CB -0.406 68.529 68.868 0.112 0.000 0.866 120 T HN 0.484 nan 8.240 nan 0.000 0.444 121 L N 0.639 121.731 121.223 -0.217 0.000 2.141 121 L HA 0.128 4.470 4.340 0.003 0.000 0.209 121 L C 1.923 178.559 176.870 -0.388 0.000 1.094 121 L CA 1.414 55.996 54.840 -0.430 0.000 0.763 121 L CB -0.906 40.787 42.059 -0.611 0.000 0.908 121 L HN 0.247 nan 8.230 nan 0.000 0.437 122 F N 0.412 120.123 119.950 -0.398 0.000 2.095 122 F HA -0.255 4.274 4.527 0.003 0.000 0.298 122 F C 2.234 177.896 175.800 -0.229 0.000 1.104 122 F CA 1.927 59.768 58.000 -0.264 0.000 1.232 122 F CB -0.334 38.570 39.000 -0.160 0.000 0.987 122 F HN 0.225 nan 8.300 nan 0.000 0.475 123 N N 0.840 119.565 118.700 0.042 0.000 2.188 123 N HA -0.138 4.604 4.740 0.003 0.000 0.184 123 N C 2.060 177.463 175.510 -0.179 0.000 1.018 123 N CA 1.561 54.617 53.050 0.010 0.000 0.858 123 N CB -0.453 38.088 38.487 0.089 0.000 0.989 123 N HN 0.377 nan 8.380 nan 0.000 0.426 124 I N 0.882 121.291 120.570 -0.267 0.000 2.208 124 I HA -0.290 3.882 4.170 0.003 0.000 0.245 124 I C 2.216 178.062 176.117 -0.451 0.000 1.097 124 I CA 1.119 62.183 61.300 -0.393 0.000 1.363 124 I CB -0.290 37.479 38.000 -0.386 0.000 1.051 124 I HN 0.085 nan 8.210 nan 0.000 0.413 125 A N 0.352 122.855 122.820 -0.529 0.000 1.877 125 A HA -0.168 4.154 4.320 0.003 0.000 0.216 125 A C 2.410 179.746 177.584 -0.413 0.000 1.186 125 A CA 1.886 53.509 52.037 -0.689 0.000 0.620 125 A CB -1.010 16.862 19.000 -1.879 0.000 0.822 125 A HN 0.247 nan 8.150 nan 0.000 0.443 126 V N 0.235 119.945 119.914 -0.340 0.000 2.343 126 V HA -0.274 3.848 4.120 0.003 0.000 0.247 126 V C 2.415 178.494 176.094 -0.026 0.000 1.051 126 V CA 2.034 64.302 62.300 -0.054 0.000 1.036 126 V CB -0.708 31.125 31.823 0.017 0.000 0.654 126 V HN 0.572 nan 8.190 nan 0.000 0.451 127 I N -1.093 119.407 120.570 -0.116 0.000 2.286 127 I HA -0.232 3.940 4.170 0.003 0.000 0.248 127 I C 2.311 178.382 176.117 -0.077 0.000 1.115 127 I CA 1.581 62.806 61.300 -0.124 0.000 1.392 127 I CB -0.421 37.443 38.000 -0.227 0.000 1.065 127 I HN 0.209 nan 8.210 nan 0.000 0.418 128 F N 0.747 120.658 119.950 -0.066 0.000 2.161 128 F HA -0.232 4.296 4.527 0.002 0.000 0.300 128 F C 2.754 178.547 175.800 -0.013 0.000 1.089 128 F CA 1.550 59.525 58.000 -0.041 0.000 1.282 128 F CB -1.261 37.696 39.000 -0.072 0.000 1.010 128 F HN -0.013 nan 8.300 nan 0.000 0.485 129 T N -0.898 113.765 114.554 0.181 0.000 2.867 129 T HA -0.161 4.191 4.350 0.003 0.000 0.268 129 T C 1.907 176.664 174.700 0.095 0.000 1.057 129 T CA 1.260 63.435 62.100 0.126 0.000 1.136 129 T CB -0.069 68.878 68.868 0.132 0.000 0.874 129 T HN 0.345 nan 8.240 nan 0.000 0.466 130 Q N -0.093 119.755 119.800 0.080 0.000 2.187 130 Q HA 0.131 4.473 4.340 0.003 0.000 0.199 130 Q C 2.222 178.261 176.000 0.065 0.000 0.957 130 Q CA 0.853 56.694 55.803 0.064 0.000 0.857 130 Q CB -0.081 28.684 28.738 0.045 0.000 0.929 130 Q HN 0.509 nan 8.270 nan 0.000 0.453 131 I N 0.797 121.415 120.570 0.080 0.000 2.315 131 I HA -0.233 3.939 4.170 0.003 0.000 0.248 131 I C 2.404 178.578 176.117 0.095 0.000 1.117 131 I CA 0.830 62.184 61.300 0.089 0.000 1.404 131 I CB -0.328 37.749 38.000 0.127 0.000 1.071 131 I HN 0.141 nan 8.210 nan 0.000 0.419 132 A N 0.850 123.733 122.820 0.104 0.000 1.902 132 A HA -0.247 4.075 4.320 0.003 0.000 0.217 132 A C 2.457 180.090 177.584 0.083 0.000 1.181 132 A CA 1.739 53.831 52.037 0.092 0.000 0.623 132 A CB -0.634 18.414 19.000 0.080 0.000 0.818 132 A HN 0.348 nan 8.150 nan 0.000 0.443 133 R N -0.311 120.232 120.500 0.070 0.000 2.081 133 R HA -0.161 4.181 4.340 0.003 0.000 0.235 133 R C 2.131 178.471 176.300 0.066 0.000 1.131 133 R CA 1.751 57.888 56.100 0.062 0.000 0.960 133 R CB -0.295 30.035 30.300 0.050 0.000 0.856 133 R HN 0.686 nan 8.270 nan 0.000 0.436 134 E N -0.173 120.064 120.200 0.062 0.000 2.265 134 E HA -0.130 4.222 4.350 0.003 0.000 0.196 134 E C 0.211 176.844 176.600 0.054 0.000 0.996 134 E CA 0.888 57.321 56.400 0.054 0.000 0.832 134 E CB 0.199 29.928 29.700 0.049 0.000 0.756 134 E HN 0.354 nan 8.360 nan 0.000 0.491 135 N N 0.628 119.367 118.700 0.064 0.000 2.275 135 N HA 0.072 4.814 4.740 0.003 0.000 0.236 135 N C 1.251 176.803 175.510 0.069 0.000 1.154 135 N CA 0.053 53.137 53.050 0.057 0.000 0.866 135 N CB 0.432 38.954 38.487 0.058 0.000 1.093 135 N HN 0.381 nan 8.380 nan 0.000 0.515 136 I N -2.721 117.905 120.570 0.093 0.000 2.756 136 I HA 0.021 4.193 4.170 0.003 0.000 0.262 136 I C 0.182 176.339 176.117 0.066 0.000 1.225 136 I CA 0.834 62.225 61.300 0.152 0.000 1.472 136 I CB -0.131 37.978 38.000 0.181 0.000 1.094 136 I HN -0.141 nan 8.210 nan 0.000 0.454 137 N N 3.299 122.008 118.700 0.015 0.000 3.111 137 N HA 0.218 4.960 4.740 0.003 0.000 0.302 137 N C -0.537 174.912 175.510 -0.102 0.000 1.317 137 N CA 0.352 53.378 53.050 -0.039 0.000 1.151 137 N CB 0.122 38.605 38.487 -0.007 0.000 1.456 137 N HN 0.678 nan 8.380 nan 0.000 0.547 138 E N -0.836 119.241 120.200 -0.204 0.000 2.456 138 E HA 0.055 4.407 4.350 0.003 0.000 0.278 138 E C -0.069 176.260 176.600 -0.453 0.000 1.034 138 E CA -0.701 55.565 56.400 -0.223 0.000 0.846 138 E CB 0.909 30.545 29.700 -0.106 0.000 1.460 138 E HN 0.129 nan 8.360 nan 0.000 0.463 139 D N 0.323 120.545 120.400 -0.297 0.000 2.411 139 D HA -0.208 4.434 4.640 0.003 0.000 0.226 139 D C -0.030 176.147 176.300 -0.205 0.000 0.988 139 D CA 1.072 54.900 54.000 -0.287 0.000 0.938 139 D CB -0.089 40.636 40.800 -0.124 0.000 0.883 139 D HN 0.562 nan 8.370 nan 0.000 0.525 140 Y N -0.989 119.299 120.300 -0.020 0.000 4.866 140 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 140 Y C 1.752 177.645 175.900 -0.011 0.000 0.899 140 Y CA 0.372 58.464 58.100 -0.014 0.000 1.720 140 Y CB -2.222 36.224 38.460 -0.024 0.000 1.107 140 Y HN 0.107 nan 8.280 nan 0.000 0.460 141 K N 1.111 121.569 120.400 0.097 0.000 2.032 141 K HA -0.251 4.071 4.320 0.003 0.000 0.209 141 K C 1.912 178.556 176.600 0.074 0.000 1.048 141 K CA 1.852 58.180 56.287 0.068 0.000 0.927 141 K CB -0.290 32.227 32.500 0.028 0.000 0.712 141 K HN 0.498 nan 8.250 nan 0.000 0.441 142 N N 0.216 118.955 118.700 0.065 0.000 2.084 142 N HA -0.120 4.622 4.740 0.003 0.000 0.190 142 N C 1.600 177.157 175.510 0.079 0.000 1.030 142 N CA 1.695 54.783 53.050 0.063 0.000 0.849 142 N CB -0.104 38.416 38.487 0.055 0.000 1.012 142 N HN 0.110 nan 8.380 nan 0.000 0.423 143 S N 1.055 116.819 115.700 0.106 0.000 2.368 143 S HA -0.022 4.450 4.470 0.003 0.000 0.225 143 S C 2.136 176.784 174.600 0.080 0.000 1.030 143 S CA 0.775 59.041 58.200 0.110 0.000 0.999 143 S CB -0.157 63.143 63.200 0.167 0.000 0.844 143 S HN 0.336 nan 8.310 nan 0.000 0.459 144 I N 1.645 122.272 120.570 0.093 0.000 2.226 144 I HA -0.227 3.945 4.170 0.003 0.000 0.245 144 I C 2.694 178.836 176.117 0.042 0.000 1.100 144 I CA 1.122 62.467 61.300 0.075 0.000 1.374 144 I CB -0.486 37.596 38.000 0.137 0.000 1.057 144 I HN 0.272 nan 8.210 nan 0.000 0.413 145 A N 0.715 123.559 122.820 0.039 0.000 1.933 145 A HA -0.207 4.115 4.320 0.003 0.000 0.218 145 A C 2.100 179.646 177.584 -0.063 0.000 1.175 145 A CA 1.802 53.837 52.037 -0.004 0.000 0.628 145 A CB -0.630 18.376 19.000 0.010 0.000 0.814 145 A HN 0.442 nan 8.150 nan 0.000 0.444 146 N N -0.220 118.467 118.700 -0.021 0.000 2.250 146 N HA 0.006 4.748 4.740 0.003 0.000 0.181 146 N C 1.680 177.162 175.510 -0.047 0.000 1.017 146 N CA 1.010 54.039 53.050 -0.034 0.000 0.866 146 N CB -0.213 38.345 38.487 0.118 0.000 0.985 146 N HN 0.469 nan 8.380 nan 0.000 0.429 147 L N 0.667 121.887 121.223 -0.004 0.000 2.141 147 L HA -0.082 4.260 4.340 0.003 0.000 0.209 147 L C 2.177 179.044 176.870 -0.005 0.000 1.094 147 L CA 0.887 55.730 54.840 0.004 0.000 0.763 147 L CB -0.524 41.527 42.059 -0.013 0.000 0.908 147 L HN 0.098 nan 8.230 nan 0.000 0.437 148 T N -0.471 114.062 114.554 -0.035 0.000 2.777 148 T HA -0.163 4.189 4.350 0.003 0.000 0.266 148 T C 1.929 176.593 174.700 -0.061 0.000 1.040 148 T CA 1.179 63.276 62.100 -0.005 0.000 1.141 148 T CB -0.007 68.843 68.868 -0.030 0.000 0.868 148 T HN 0.270 nan 8.240 nan 0.000 0.444 149 K N 1.006 121.241 120.400 -0.275 0.000 2.097 149 K HA 0.102 4.423 4.320 0.003 0.000 0.205 149 K C 2.652 179.016 176.600 -0.393 0.000 1.050 149 K CA 0.966 56.938 56.287 -0.524 0.000 0.938 149 K CB -0.223 31.533 32.500 -1.240 0.000 0.718 149 K HN 0.251 nan 8.250 nan 0.000 0.442 150 A N 1.458 124.149 122.820 -0.216 0.000 1.883 150 A HA -0.211 4.111 4.320 0.003 0.000 0.217 150 A C 1.986 179.586 177.584 0.028 0.000 1.186 150 A CA 1.389 53.408 52.037 -0.030 0.000 0.624 150 A CB -0.753 18.313 19.000 0.109 0.000 0.822 150 A HN 0.386 nan 8.150 nan 0.000 0.444 151 F N 1.288 121.207 119.950 -0.051 0.000 2.091 151 F HA -0.183 4.346 4.527 0.004 0.000 0.299 151 F C 2.636 178.409 175.800 -0.044 0.000 1.103 151 F CA 1.847 59.835 58.000 -0.021 0.000 1.228 151 F CB -0.939 37.990 39.000 -0.119 0.000 0.984 151 F HN 0.238 nan 8.300 nan 0.000 0.477 152 S N -0.480 114.982 115.700 -0.396 0.000 2.370 152 S HA -0.222 4.250 4.470 0.003 0.000 0.226 152 S C 2.355 176.800 174.600 -0.257 0.000 1.033 152 S CA 1.733 59.668 58.200 -0.443 0.000 1.011 152 S CB -1.130 61.922 63.200 -0.247 0.000 0.852 152 S HN 0.586 nan 8.310 nan 0.000 0.457 153 C N 0.677 119.826 119.300 -0.251 0.000 2.432 153 C HA 0.055 4.517 4.460 0.003 0.000 0.277 153 C C 2.262 177.060 174.990 -0.322 0.000 1.249 153 C CA 0.507 59.287 59.018 -0.397 0.000 1.725 153 C CB -1.911 25.524 27.740 -0.507 0.000 2.028 153 C HN 0.644 nan 8.230 nan 0.000 0.477 154 F N 1.239 121.087 119.950 -0.171 0.000 2.171 154 F HA -0.107 4.421 4.527 0.003 0.000 0.300 154 F C 2.418 178.161 175.800 -0.095 0.000 1.090 154 F CA 1.802 59.726 58.000 -0.127 0.000 1.293 154 F CB -0.858 38.082 39.000 -0.100 0.000 1.013 154 F HN 0.378 nan 8.300 nan 0.000 0.486 155 E N -0.778 119.432 120.200 0.017 0.000 2.072 155 E HA -0.290 4.062 4.350 0.003 0.000 0.191 155 E C 2.252 178.839 176.600 -0.022 0.000 0.985 155 E CA 1.213 57.576 56.400 -0.063 0.000 0.801 155 E CB -0.497 29.018 29.700 -0.309 0.000 0.750 155 E HN 0.481 nan 8.360 nan 0.000 0.452 156 Y N 1.076 121.293 120.300 -0.138 0.000 2.181 156 Y HA -0.195 4.357 4.550 0.003 0.000 0.288 156 Y C 1.921 177.808 175.900 -0.021 0.000 1.146 156 Y CA 1.625 59.667 58.100 -0.096 0.000 1.164 156 Y CB -0.095 38.268 38.460 -0.161 0.000 0.982 156 Y HN 0.048 nan 8.280 nan 0.000 0.515 157 L N -0.420 120.877 121.223 0.124 0.000 2.017 157 L HA -0.260 4.082 4.340 0.003 0.000 0.208 157 L C 2.748 179.704 176.870 0.142 0.000 1.073 157 L CA 1.812 56.784 54.840 0.221 0.000 0.745 157 L CB -0.911 41.251 42.059 0.173 0.000 0.894 157 L HN 0.358 nan 8.230 nan 0.000 0.432 158 S N -0.766 114.977 115.700 0.072 0.000 2.419 158 S HA -0.181 4.291 4.470 0.003 0.000 0.233 158 S C 1.557 176.138 174.600 -0.031 0.000 1.016 158 S CA 1.155 59.375 58.200 0.033 0.000 0.974 158 S CB -0.333 62.881 63.200 0.024 0.000 0.786 158 S HN 0.526 nan 8.310 nan 0.000 0.492 159 E N 0.716 120.853 120.200 -0.106 0.000 2.472 159 E HA 0.193 4.545 4.350 0.003 0.000 0.196 159 E C 0.950 177.378 176.600 -0.286 0.000 1.033 159 E CA 0.035 56.336 56.400 -0.165 0.000 0.886 159 E CB 0.051 29.654 29.700 -0.161 0.000 0.944 159 E HN 0.545 nan 8.360 nan 0.000 0.492 160 N N -0.210 118.239 118.700 -0.420 0.000 2.210 160 N HA 0.099 4.841 4.740 0.003 0.000 0.203 160 N C -0.641 174.377 175.510 -0.820 0.000 1.175 160 N CA 0.230 52.861 53.050 -0.698 0.000 0.894 160 N CB 0.854 38.624 38.487 -1.195 0.000 1.041 160 N HN -0.018 nan 8.380 nan 0.000 0.506 161 F N 1.047 120.916 119.950 -0.136 0.000 2.434 161 F HA 0.419 4.948 4.527 0.003 0.000 0.355 161 F C 1.153 176.920 175.800 -0.055 0.000 1.115 161 F CA -0.556 57.399 58.000 -0.075 0.000 1.010 161 F CB 1.449 40.417 39.000 -0.055 0.000 1.234 161 F HN -0.253 nan 8.300 nan 0.000 0.439 162 L N 1.950 123.210 121.223 0.061 0.000 2.463 162 L HA 0.199 4.541 4.340 0.003 0.000 0.219 162 L C 0.825 177.714 176.870 0.031 0.000 1.088 162 L CA 0.422 55.280 54.840 0.030 0.000 0.849 162 L CB 0.013 42.066 42.059 -0.010 0.000 1.012 162 L HN 0.521 nan 8.230 nan 0.000 0.468 163 N N 0.077 118.801 118.700 0.040 0.000 2.541 163 N HA 0.077 4.819 4.740 0.003 0.000 0.297 163 N C -0.152 175.353 175.510 -0.009 0.000 1.503 163 N CA 0.042 53.097 53.050 0.008 0.000 0.919 163 N CB 1.172 39.659 38.487 -0.001 0.000 1.305 163 N HN -0.037 nan 8.380 nan 0.000 0.501 164 S N 1.978 117.683 115.700 0.008 0.000 2.572 164 S HA 0.162 4.633 4.470 0.003 0.000 0.279 164 S C -0.967 173.552 174.600 -0.134 0.000 1.341 164 S CA -0.761 57.427 58.200 -0.020 0.000 1.043 164 S CB 0.880 64.090 63.200 0.017 0.000 0.887 164 S HN 0.219 nan 8.310 nan 0.000 0.516 165 P HA 0.076 nan 4.420 nan 0.000 0.236 165 P C 0.156 177.023 177.300 -0.721 0.000 1.177 165 P CA 0.143 62.901 63.100 -0.570 0.000 0.773 165 P CB 0.104 31.320 31.700 -0.808 0.000 0.878 166 S N -0.096 115.419 115.700 -0.307 0.000 2.508 166 S HA 0.199 4.671 4.470 0.003 0.000 0.284 166 S C 1.114 175.716 174.600 0.004 0.000 1.192 166 S CA -0.685 57.475 58.200 -0.066 0.000 1.070 166 S CB 1.353 64.605 63.200 0.087 0.000 1.004 166 S HN -0.134 nan 8.310 nan 0.000 0.493 167 V N 4.267 124.245 119.914 0.106 0.000 2.594 167 V HA -0.105 4.017 4.120 0.003 0.000 0.253 167 V C 1.528 177.683 176.094 0.101 0.000 1.069 167 V CA 2.367 64.744 62.300 0.129 0.000 1.082 167 V CB -0.618 31.346 31.823 0.235 0.000 0.680 167 V HN 0.928 nan 8.190 nan 0.000 0.469 168 D N 0.013 120.480 120.400 0.112 0.000 2.178 168 D HA -0.063 4.579 4.640 0.003 0.000 0.201 168 D C 1.604 177.885 176.300 -0.032 0.000 0.980 168 D CA 0.962 54.985 54.000 0.038 0.000 0.842 168 D CB -0.018 40.582 40.800 -0.333 0.000 0.948 168 D HN 0.364 nan 8.370 nan 0.000 0.472 169 L N 1.003 122.194 121.223 -0.054 0.000 2.653 169 L HA 0.110 4.452 4.340 0.003 0.000 0.231 169 L C 0.373 177.256 176.870 0.020 0.000 1.153 169 L CA 0.293 55.134 54.840 0.002 0.000 0.933 169 L CB -0.337 41.691 42.059 -0.051 0.000 1.175 169 L HN -0.111 nan 8.230 nan 0.000 0.473 170 Q N -0.191 119.605 119.800 -0.007 0.000 2.332 170 Q HA 0.095 4.437 4.340 0.003 0.000 0.263 170 Q C 1.466 177.468 176.000 0.004 0.000 0.979 170 Q CA 0.081 55.883 55.803 -0.001 0.000 0.885 170 Q CB 1.252 29.986 28.738 -0.006 0.000 1.218 170 Q HN 0.068 nan 8.270 nan 0.000 0.405 171 S N 2.606 118.317 115.700 0.020 0.000 2.392 171 S HA -0.218 4.254 4.470 0.003 0.000 0.232 171 S C 1.335 175.934 174.600 -0.001 0.000 1.041 171 S CA 1.739 59.950 58.200 0.018 0.000 1.026 171 S CB 0.140 63.350 63.200 0.016 0.000 0.845 171 S HN 0.534 nan 8.310 nan 0.000 0.465 172 E N 1.621 121.828 120.200 0.012 0.000 2.110 172 E HA -0.037 4.315 4.350 0.003 0.000 0.193 172 E C 1.857 178.381 176.600 -0.127 0.000 0.988 172 E CA 0.879 57.293 56.400 0.023 0.000 0.804 172 E CB -0.276 29.532 29.700 0.181 0.000 0.745 172 E HN 0.387 nan 8.360 nan 0.000 0.458 173 N N -0.271 118.351 118.700 -0.129 0.000 2.250 173 N HA -0.069 4.673 4.740 0.003 0.000 0.181 173 N C 1.772 177.155 175.510 -0.211 0.000 1.017 173 N CA 1.721 54.600 53.050 -0.284 0.000 0.866 173 N CB -0.430 37.691 38.487 -0.609 0.000 0.985 173 N HN 0.362 nan 8.380 nan 0.000 0.429 174 T N -0.990 113.507 114.554 -0.095 0.000 2.904 174 T HA -0.008 4.344 4.350 0.003 0.000 0.267 174 T C 1.974 176.623 174.700 -0.086 0.000 1.059 174 T CA 0.658 62.738 62.100 -0.033 0.000 1.137 174 T CB 0.046 69.007 68.868 0.155 0.000 0.879 174 T HN -0.033 nan 8.240 nan 0.000 0.467 175 R N 0.861 121.316 120.500 -0.075 0.000 2.092 175 R HA 0.073 4.415 4.340 0.003 0.000 0.231 175 R C 1.912 178.137 176.300 -0.125 0.000 1.119 175 R CA 1.008 57.072 56.100 -0.059 0.000 0.970 175 R CB -1.462 28.810 30.300 -0.047 0.000 0.864 175 R HN 0.451 nan 8.270 nan 0.000 0.440 176 F N 0.619 120.296 119.950 -0.456 0.000 2.102 176 F HA -0.057 4.472 4.527 0.003 0.000 0.298 176 F C 1.639 177.236 175.800 -0.338 0.000 1.105 176 F CA 1.510 59.175 58.000 -0.558 0.000 1.239 176 F CB -0.428 37.995 39.000 -0.961 0.000 0.991 176 F HN 0.040 nan 8.300 nan 0.000 0.474 177 L N -0.078 120.798 121.223 -0.578 0.000 2.083 177 L HA -0.166 4.176 4.340 0.003 0.000 0.209 177 L C 2.801 179.307 176.870 -0.606 0.000 1.083 177 L CA 1.109 55.436 54.840 -0.856 0.000 0.752 177 L CB -1.268 39.967 42.059 -1.373 0.000 0.899 177 L HN 0.261 nan 8.230 nan 0.000 0.433 178 A N 0.453 123.103 122.820 -0.284 0.000 1.902 178 A HA -0.243 4.079 4.320 0.003 0.000 0.217 178 A C 2.000 179.633 177.584 0.082 0.000 1.181 178 A CA 2.138 54.278 52.037 0.170 0.000 0.623 178 A CB -0.825 18.355 19.000 0.299 0.000 0.818 178 A HN 0.524 nan 8.150 nan 0.000 0.443 179 N N -0.287 118.359 118.700 -0.091 0.000 2.166 179 N HA -0.104 4.638 4.740 0.003 0.000 0.186 179 N C 1.526 176.836 175.510 -0.333 0.000 1.019 179 N CA 1.111 54.056 53.050 -0.175 0.000 0.856 179 N CB -0.154 38.264 38.487 -0.115 0.000 0.993 179 N HN 0.348 nan 8.380 nan 0.000 0.426 180 I N 1.030 121.348 120.570 -0.420 0.000 2.202 180 I HA -0.243 3.929 4.170 0.003 0.000 0.242 180 I C 2.262 178.156 176.117 -0.371 0.000 1.091 180 I CA 1.022 62.056 61.300 -0.445 0.000 1.368 180 I CB -1.157 36.512 38.000 -0.551 0.000 1.058 180 I HN 0.289 nan 8.210 nan 0.000 0.410 181 C N -0.476 118.678 119.300 -0.244 0.000 2.429 181 C HA -0.192 4.270 4.460 0.003 0.000 0.277 181 C C 2.835 177.700 174.990 -0.210 0.000 1.262 181 C CA 0.756 59.695 59.018 -0.133 0.000 1.733 181 C CB -1.550 26.241 27.740 0.084 0.000 2.010 181 C HN 0.544 nan 8.230 nan 0.000 0.483 182 H N 0.630 119.390 119.070 -0.518 0.000 2.353 182 H HA -0.102 4.456 4.556 0.003 0.000 0.300 182 H C 2.306 177.263 175.328 -0.617 0.000 1.090 182 H CA 1.238 56.812 56.048 -0.791 0.000 1.327 182 H CB 0.023 29.026 29.762 -1.266 0.000 1.383 182 H HN 0.431 nan 8.280 nan 0.000 0.508 183 A N 0.948 123.382 122.820 -0.643 0.000 1.902 183 A HA -0.180 4.142 4.320 0.003 0.000 0.217 183 A C 2.168 179.314 177.584 -0.730 0.000 1.181 183 A CA 1.759 53.215 52.037 -0.968 0.000 0.623 183 A CB -0.377 17.634 19.000 -1.649 0.000 0.818 183 A HN 0.620 nan 8.150 nan 0.000 0.443 184 E N -0.335 119.574 120.200 -0.484 0.000 2.107 184 E HA -0.036 4.316 4.350 0.003 0.000 0.191 184 E C 2.319 178.800 176.600 -0.198 0.000 0.982 184 E CA 0.734 56.981 56.400 -0.255 0.000 0.809 184 E CB -0.258 29.311 29.700 -0.219 0.000 0.756 184 E HN 0.619 nan 8.360 nan 0.000 0.459 185 A N 1.360 124.069 122.820 -0.185 0.000 1.877 185 A HA -0.278 4.044 4.320 0.003 0.000 0.216 185 A C 2.179 179.709 177.584 -0.090 0.000 1.186 185 A CA 1.791 53.766 52.037 -0.104 0.000 0.620 185 A CB -0.504 18.447 19.000 -0.083 0.000 0.822 185 A HN 0.131 nan 8.150 nan 0.000 0.443 186 Q N 0.092 119.788 119.800 -0.174 0.000 2.084 186 Q HA -0.206 4.136 4.340 0.003 0.000 0.202 186 Q C 1.943 177.856 176.000 -0.145 0.000 0.978 186 Q CA 2.335 58.026 55.803 -0.187 0.000 0.844 186 Q CB -0.394 28.150 28.738 -0.323 0.000 0.898 186 Q HN 0.765 nan 8.270 nan 0.000 0.426 187 E N -0.493 119.577 120.200 -0.217 0.000 2.085 187 E HA -0.191 4.161 4.350 0.003 0.000 0.194 187 E C 1.835 178.328 176.600 -0.179 0.000 0.994 187 E CA 1.315 57.574 56.400 -0.234 0.000 0.801 187 E CB -0.207 29.408 29.700 -0.141 0.000 0.743 187 E HN 0.485 nan 8.360 nan 0.000 0.453 188 L N -0.005 121.100 121.223 -0.196 0.000 2.201 188 L HA -0.120 4.222 4.340 0.003 0.000 0.212 188 L C 2.326 179.074 176.870 -0.203 0.000 1.105 188 L CA 0.561 55.178 54.840 -0.372 0.000 0.775 188 L CB -0.362 41.477 42.059 -0.366 0.000 0.913 188 L HN 0.224 nan 8.230 nan 0.000 0.440 189 F N 0.170 120.016 119.950 -0.173 0.000 2.146 189 F HA -0.195 4.334 4.527 0.004 0.000 0.298 189 F C 2.301 178.057 175.800 -0.074 0.000 1.096 189 F CA 1.365 59.311 58.000 -0.090 0.000 1.275 189 F CB -0.078 38.869 39.000 -0.090 0.000 1.008 189 F HN -0.266 nan 8.300 nan 0.000 0.480 190 V N -0.174 119.793 119.914 0.089 0.000 2.295 190 V HA -0.302 3.820 4.120 0.003 0.000 0.246 190 V C 2.305 178.408 176.094 0.015 0.000 1.049 190 V CA 1.503 63.825 62.300 0.038 0.000 1.024 190 V CB -0.722 31.104 31.823 0.005 0.000 0.648 190 V HN 0.227 nan 8.190 nan 0.000 0.447 191 L N 0.006 121.217 121.223 -0.020 0.000 2.131 191 L HA -0.159 4.183 4.340 0.003 0.000 0.210 191 L C 2.369 179.328 176.870 0.148 0.000 1.092 191 L CA 1.865 56.723 54.840 0.030 0.000 0.759 191 L CB -0.998 40.972 42.059 -0.147 0.000 0.903 191 L HN 0.352 nan 8.230 nan 0.000 0.435 192 K N -0.732 119.730 120.400 0.105 0.000 2.026 192 K HA -0.186 4.136 4.320 0.003 0.000 0.208 192 K C 2.058 178.661 176.600 0.005 0.000 1.048 192 K CA 1.307 57.690 56.287 0.159 0.000 0.929 192 K CB -0.098 32.394 32.500 -0.014 0.000 0.713 192 K HN 0.112 nan 8.250 nan 0.000 0.439 193 L N 1.287 122.464 121.223 -0.076 0.000 2.141 193 L HA -0.103 4.239 4.340 0.003 0.000 0.209 193 L C 2.072 178.938 176.870 -0.008 0.000 1.094 193 L CA 1.260 56.059 54.840 -0.068 0.000 0.763 193 L CB -0.384 41.623 42.059 -0.087 0.000 0.908 193 L HN 0.219 nan 8.230 nan 0.000 0.437 194 L N -0.546 120.696 121.223 0.031 0.000 2.265 194 L HA -0.176 4.166 4.340 0.003 0.000 0.215 194 L C 1.618 178.540 176.870 0.086 0.000 1.117 194 L CA 0.768 55.653 54.840 0.075 0.000 0.782 194 L CB -0.414 41.714 42.059 0.115 0.000 0.914 194 L HN 0.403 nan 8.230 nan 0.000 0.441 195 N N -1.112 117.634 118.700 0.076 0.000 2.299 195 N HA -0.043 4.699 4.740 0.003 0.000 0.187 195 N C 0.284 175.809 175.510 0.025 0.000 1.099 195 N CA 0.261 53.346 53.050 0.058 0.000 0.867 195 N CB -0.016 38.503 38.487 0.054 0.000 0.974 195 N HN 0.131 nan 8.380 nan 0.000 0.477 196 D N 2.127 122.534 120.400 0.012 0.000 2.367 196 D HA 0.003 4.645 4.640 0.003 0.000 0.255 196 D C 1.092 177.396 176.300 0.006 0.000 1.300 196 D CA 0.031 54.026 54.000 -0.008 0.000 0.959 196 D CB 0.503 41.284 40.800 -0.032 0.000 1.064 196 D HN -0.026 nan 8.370 nan 0.000 0.509 197 Q N 2.929 122.734 119.800 0.008 0.000 2.308 197 Q HA -0.159 4.182 4.340 0.003 0.000 0.209 197 Q C 1.725 177.731 176.000 0.010 0.000 0.985 197 Q CA 1.009 56.822 55.803 0.017 0.000 0.881 197 Q CB 0.248 28.993 28.738 0.012 0.000 0.917 197 Q HN 0.701 nan 8.270 nan 0.000 0.443 198 I N 0.152 120.721 120.570 -0.003 0.000 2.260 198 I HA -0.153 4.019 4.170 0.003 0.000 0.237 198 I C 1.977 178.083 176.117 -0.018 0.000 1.075 198 I CA 1.292 62.586 61.300 -0.011 0.000 1.376 198 I CB -0.349 37.641 38.000 -0.017 0.000 1.107 198 I HN 0.082 nan 8.210 nan 0.000 0.420 199 S N 0.200 115.886 115.700 -0.024 0.000 2.671 199 S HA 0.013 4.485 4.470 0.003 0.000 0.220 199 S C 1.729 176.315 174.600 -0.024 0.000 0.951 199 S CA 0.253 58.432 58.200 -0.035 0.000 0.932 199 S CB -0.505 62.670 63.200 -0.041 0.000 0.777 199 S HN 0.470 nan 8.310 nan 0.000 0.508 200 S N 2.400 118.105 115.700 0.008 0.000 2.474 200 S HA -0.114 4.358 4.470 0.003 0.000 0.235 200 S C 1.698 176.357 174.600 0.099 0.000 0.997 200 S CA 0.663 58.898 58.200 0.058 0.000 0.949 200 S CB -0.577 62.676 63.200 0.089 0.000 0.766 200 S HN 0.866 nan 8.310 nan 0.000 0.517 201 K N 0.609 121.013 120.400 0.007 0.000 2.365 201 K HA 0.112 4.434 4.320 0.003 0.000 0.197 201 K C 0.610 176.981 176.600 -0.380 0.000 1.042 201 K CA 0.014 56.239 56.287 -0.105 0.000 0.987 201 K CB -0.165 32.267 32.500 -0.113 0.000 0.779 201 K HN 0.404 nan 8.250 nan 0.000 0.484 202 Q N 0.286 119.967 119.800 -0.198 0.000 2.352 202 Q HA 0.053 4.395 4.340 0.003 0.000 0.260 202 Q C -0.093 175.882 176.000 -0.043 0.000 0.976 202 Q CA 0.181 55.863 55.803 -0.202 0.000 0.881 202 Q CB 0.568 29.247 28.738 -0.098 0.000 1.235 202 Q HN 0.353 nan 8.270 nan 0.000 0.419 203 Y N -0.162 120.136 120.300 -0.004 0.000 2.678 203 Y HA -0.033 4.519 4.550 0.002 0.000 0.274 203 Y C 2.332 178.215 175.900 -0.029 0.000 1.114 203 Y CA -0.071 58.061 58.100 0.053 0.000 1.274 203 Y CB 0.632 39.172 38.460 0.133 0.000 1.438 203 Y HN 0.583 nan 8.280 nan 0.000 0.493 204 T N 2.087 116.654 114.554 0.020 0.000 2.684 204 T HA -0.212 4.140 4.350 0.003 0.000 0.267 204 T C 1.876 176.555 174.700 -0.035 0.000 1.036 204 T CA 1.300 63.345 62.100 -0.092 0.000 1.148 204 T CB -0.494 68.186 68.868 -0.313 0.000 0.863 204 T HN 0.205 nan 8.240 nan 0.000 0.436 205 L N 0.701 121.897 121.223 -0.045 0.000 1.989 205 L HA -0.116 4.226 4.340 0.003 0.000 0.211 205 L C 2.384 179.237 176.870 -0.029 0.000 1.071 205 L CA 1.546 56.368 54.840 -0.029 0.000 0.749 205 L CB -0.442 41.602 42.059 -0.025 0.000 0.890 205 L HN 0.220 nan 8.230 nan 0.000 0.431 206 I N -0.465 120.055 120.570 -0.083 0.000 2.194 206 I HA -0.326 3.846 4.170 0.003 0.000 0.246 206 I C 2.862 178.924 176.117 -0.093 0.000 1.093 206 I CA 1.716 62.904 61.300 -0.187 0.000 1.355 206 I CB -1.466 36.185 38.000 -0.582 0.000 1.046 206 I HN 0.329 nan 8.210 nan 0.000 0.413 207 S N 0.544 116.245 115.700 0.001 0.000 2.368 207 S HA -0.207 4.265 4.470 0.003 0.000 0.225 207 S C 2.025 176.663 174.600 0.062 0.000 1.030 207 S CA 1.485 59.751 58.200 0.110 0.000 0.999 207 S CB -0.031 63.272 63.200 0.171 0.000 0.844 207 S HN 0.412 nan 8.310 nan 0.000 0.459 208 K N 0.467 120.881 120.400 0.023 0.000 2.057 208 K HA 0.044 4.366 4.320 0.003 0.000 0.206 208 K C 2.108 178.701 176.600 -0.012 0.000 1.050 208 K CA 1.374 57.660 56.287 -0.001 0.000 0.935 208 K CB -0.321 32.170 32.500 -0.016 0.000 0.715 208 K HN 0.370 nan 8.250 nan 0.000 0.439 209 L N 0.562 121.781 121.223 -0.007 0.000 2.093 209 L HA -0.158 4.184 4.340 0.003 0.000 0.208 209 L C 2.319 179.173 176.870 -0.028 0.000 1.085 209 L CA 0.953 55.782 54.840 -0.018 0.000 0.755 209 L CB -0.334 41.755 42.059 0.049 0.000 0.904 209 L HN 0.093 nan 8.230 nan 0.000 0.435 210 S N -0.484 115.229 115.700 0.022 0.000 2.383 210 S HA -0.163 4.309 4.470 0.003 0.000 0.227 210 S C 2.037 176.684 174.600 0.079 0.000 1.026 210 S CA 1.016 59.262 58.200 0.077 0.000 0.981 210 S CB -0.163 63.148 63.200 0.185 0.000 0.818 210 S HN 0.268 nan 8.310 nan 0.000 0.472 211 R N 2.235 122.770 120.500 0.058 0.000 2.075 211 R HA 0.130 4.472 4.340 0.003 0.000 0.232 211 R C 2.139 178.440 176.300 0.000 0.000 1.126 211 R CA 1.628 57.759 56.100 0.052 0.000 0.963 211 R CB -1.030 29.289 30.300 0.032 0.000 0.858 211 R HN 0.290 nan 8.270 nan 0.000 0.435 212 A N -0.691 122.098 122.820 -0.052 0.000 1.902 212 A HA -0.140 4.182 4.320 0.003 0.000 0.217 212 A C 2.175 179.659 177.584 -0.166 0.000 1.181 212 A CA 2.097 54.063 52.037 -0.118 0.000 0.623 212 A CB -1.078 17.831 19.000 -0.152 0.000 0.818 212 A HN 0.477 nan 8.150 nan 0.000 0.443 213 T N -0.791 113.668 114.554 -0.159 0.000 2.720 213 T HA -0.233 4.119 4.350 0.003 0.000 0.268 213 T C 2.023 176.721 174.700 -0.003 0.000 1.037 213 T CA 1.523 63.500 62.100 -0.205 0.000 1.144 213 T CB -0.966 67.671 68.868 -0.384 0.000 0.864 213 T HN 0.709 nan 8.240 nan 0.000 0.444 214 C N 2.575 121.928 119.300 0.089 0.000 2.436 214 C HA -0.117 4.345 4.460 0.003 0.000 0.277 214 C C 2.591 177.630 174.990 0.082 0.000 1.241 214 C CA 0.964 60.084 59.018 0.170 0.000 1.721 214 C CB -1.482 26.351 27.740 0.154 0.000 2.043 214 C HN 0.465 nan 8.230 nan 0.000 0.472 215 N N 1.018 119.720 118.700 0.003 0.000 2.104 215 N HA -0.097 4.645 4.740 0.003 0.000 0.190 215 N C 1.504 176.961 175.510 -0.088 0.000 1.024 215 N CA 1.439 54.468 53.050 -0.034 0.000 0.853 215 N CB -0.663 37.788 38.487 -0.060 0.000 1.008 215 N HN 0.399 nan 8.380 nan 0.000 0.424 216 L N -0.132 120.966 121.223 -0.209 0.000 2.046 216 L HA -0.051 4.291 4.340 0.003 0.000 0.208 216 L C 1.931 178.622 176.870 -0.299 0.000 1.077 216 L CA 1.244 55.860 54.840 -0.372 0.000 0.747 216 L CB -0.899 40.763 42.059 -0.660 0.000 0.896 216 L HN 0.050 nan 8.230 nan 0.000 0.432 217 F N -0.601 119.286 119.950 -0.104 0.000 2.365 217 F HA -0.171 4.358 4.527 0.004 0.000 0.300 217 F C 2.600 178.422 175.800 0.036 0.000 1.090 217 F CA 0.957 58.941 58.000 -0.027 0.000 1.408 217 F CB -0.468 38.529 39.000 -0.005 0.000 1.060 217 F HN 0.167 nan 8.300 nan 0.000 0.534 218 Q N 0.978 120.873 119.800 0.157 0.000 2.124 218 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 218 Q C 1.974 178.079 176.000 0.174 0.000 0.977 218 Q CA 1.742 57.622 55.803 0.127 0.000 0.850 218 Q CB -0.199 28.571 28.738 0.053 0.000 0.901 218 Q HN 0.263 nan 8.270 nan 0.000 0.429 219 K N -0.831 119.634 120.400 0.109 0.000 2.063 219 K HA -0.137 4.185 4.320 0.003 0.000 0.208 219 K C 2.206 178.941 176.600 0.225 0.000 1.048 219 K CA 1.424 57.784 56.287 0.121 0.000 0.928 219 K CB -0.245 32.276 32.500 0.036 0.000 0.713 219 K HN 0.309 nan 8.250 nan 0.000 0.442 220 C N -0.421 119.035 119.300 0.260 0.000 2.446 220 C HA -0.078 4.384 4.460 0.003 0.000 0.277 220 C C 2.572 177.840 174.990 0.463 0.000 1.275 220 C CA 0.756 60.047 59.018 0.454 0.000 1.727 220 C CB -0.971 27.034 27.740 0.441 0.000 2.010 220 C HN 0.551 nan 8.230 nan 0.000 0.486 221 H N 1.442 120.672 119.070 0.267 0.000 2.321 221 H HA -0.131 4.427 4.556 0.003 0.000 0.300 221 H C 1.694 177.101 175.328 0.132 0.000 1.087 221 H CA 2.195 58.346 56.048 0.171 0.000 1.319 221 H CB -0.307 29.504 29.762 0.081 0.000 1.379 221 H HN 0.335 nan 8.280 nan 0.000 0.501 222 D N -0.275 120.245 120.400 0.200 0.000 2.149 222 D HA -0.181 4.461 4.640 0.003 0.000 0.198 222 D C 1.981 178.313 176.300 0.054 0.000 0.990 222 D CA 1.101 55.164 54.000 0.106 0.000 0.839 222 D CB -0.607 40.286 40.800 0.155 0.000 0.948 222 D HN 0.414 nan 8.370 nan 0.000 0.460 223 F N 0.888 120.831 119.950 -0.010 0.000 2.134 223 F HA -0.089 4.440 4.527 0.003 0.000 0.299 223 F C 2.135 177.829 175.800 -0.177 0.000 1.097 223 F CA 1.199 59.152 58.000 -0.078 0.000 1.264 223 F CB -0.195 38.768 39.000 -0.062 0.000 1.001 223 F HN -0.150 nan 8.300 nan 0.000 0.479 224 M N -0.134 119.349 119.600 -0.196 0.000 2.619 224 M HA -0.053 4.429 4.480 0.003 0.000 0.251 224 M C 1.984 178.104 176.300 -0.299 0.000 1.106 224 M CA 0.780 55.896 55.300 -0.306 0.000 1.086 224 M CB -0.272 32.275 32.600 -0.087 0.000 1.465 224 M HN 0.084 nan 8.290 nan 0.000 0.506 225 K N 1.667 121.887 120.400 -0.300 0.000 2.228 225 K HA -0.147 4.175 4.320 0.003 0.000 0.202 225 K C 1.733 178.218 176.600 -0.192 0.000 1.051 225 K CA 1.285 57.417 56.287 -0.258 0.000 0.960 225 K CB 0.133 32.494 32.500 -0.232 0.000 0.743 225 K HN 0.517 nan 8.250 nan 0.000 0.458 226 E N 0.233 120.292 120.200 -0.235 0.000 2.338 226 E HA -0.127 4.225 4.350 0.003 0.000 0.197 226 E C 0.412 176.894 176.600 -0.197 0.000 1.007 226 E CA 0.758 57.036 56.400 -0.203 0.000 0.849 226 E CB -0.013 29.539 29.700 -0.246 0.000 0.774 226 E HN 0.309 nan 8.360 nan 0.000 0.506 227 I N 2.370 122.799 120.570 -0.236 0.000 2.862 227 I HA 0.163 4.335 4.170 0.003 0.000 0.285 227 I C -0.069 175.963 176.117 -0.141 0.000 1.339 227 I CA -0.699 60.492 61.300 -0.182 0.000 1.002 227 I CB 0.685 38.553 38.000 -0.221 0.000 1.618 227 I HN -0.058 nan 8.210 nan 0.000 0.593 228 D N 2.939 123.278 120.400 -0.101 0.000 1.392 228 D HA -0.140 4.502 4.640 0.003 0.000 0.319 228 D C 1.127 177.407 176.300 -0.033 0.000 1.214 228 D CA 1.048 55.011 54.000 -0.061 0.000 1.004 228 D CB 0.301 41.081 40.800 -0.032 0.000 1.823 228 D HN 0.387 nan 8.370 nan 0.000 0.586 229 D N 0.758 121.154 120.400 -0.007 0.000 2.239 229 D HA -0.133 4.509 4.640 0.003 0.000 0.202 229 D C -0.152 176.141 176.300 -0.011 0.000 0.993 229 D CA 0.887 54.889 54.000 0.004 0.000 0.874 229 D CB -0.555 40.250 40.800 0.010 0.000 0.922 229 D HN 0.330 nan 8.370 nan 0.000 0.464 230 D N 0.097 120.480 120.400 -0.028 0.000 2.502 230 D HA -0.001 4.641 4.640 0.003 0.000 0.249 230 D C 0.569 176.844 176.300 -0.041 0.000 1.188 230 D CA 0.034 54.013 54.000 -0.034 0.000 0.890 230 D CB 1.008 41.779 40.800 -0.047 0.000 1.140 230 D HN -0.139 nan 8.370 nan 0.000 0.505 231 V N 2.146 122.040 119.914 -0.033 0.000 3.387 231 V HA 0.119 4.241 4.120 0.003 0.000 0.353 231 V C 1.402 177.465 176.094 -0.050 0.000 1.193 231 V CA 0.518 62.792 62.300 -0.043 0.000 1.379 231 V CB -0.831 30.971 31.823 -0.034 0.000 1.157 231 V HN 0.721 nan 8.190 nan 0.000 0.431 232 A N -0.054 122.734 122.820 -0.052 0.000 2.348 232 A HA 0.422 4.744 4.320 0.003 0.000 0.224 232 A C 0.855 178.408 177.584 -0.051 0.000 1.227 232 A CA -0.266 51.746 52.037 -0.043 0.000 0.885 232 A CB -0.043 18.934 19.000 -0.038 0.000 0.933 232 A HN 0.515 nan 8.150 nan 0.000 0.506 233 I N -0.835 119.688 120.570 -0.080 0.000 3.045 233 I HA -0.150 4.022 4.170 0.003 0.000 0.288 233 I C 1.695 177.792 176.117 -0.032 0.000 1.238 233 I CA 0.067 61.316 61.300 -0.086 0.000 1.396 233 I CB 0.276 38.214 38.000 -0.102 0.000 1.355 233 I HN 0.507 nan 8.210 nan 0.000 0.601 234 Y N 4.181 124.440 120.300 -0.068 0.000 2.070 234 Y HA -0.112 4.440 4.550 0.003 0.000 0.279 234 Y C 1.678 177.463 175.900 -0.192 0.000 1.134 234 Y CA 1.714 59.806 58.100 -0.012 0.000 1.113 234 Y CB -0.673 37.871 38.460 0.140 0.000 0.981 234 Y HN 0.599 nan 8.280 nan 0.000 0.487 235 G N -0.597 107.773 108.800 -0.717 0.000 3.311 235 G HA2 0.121 4.083 3.960 0.003 0.000 0.169 235 G HA3 0.121 4.083 3.960 0.003 0.000 0.169 235 G C -0.806 173.304 174.900 -1.316 0.000 1.852 235 G CA -0.275 43.867 45.100 -1.596 0.000 1.010 235 G HN 0.203 nan 8.290 nan 0.000 0.530 236 E N 0.777 119.835 120.200 -1.903 0.000 2.259 236 E HA 0.362 4.714 4.350 0.003 0.000 0.281 236 E C -1.519 174.534 176.600 -0.912 0.000 1.027 236 E CA -1.982 53.572 56.400 -1.410 0.000 0.838 236 E CB 1.966 30.535 29.700 -1.886 0.000 1.066 236 E HN -0.042 nan 8.360 nan 0.000 0.401 237 P HA -0.237 nan 4.420 nan 0.000 0.216 237 P C 0.551 177.741 177.300 -0.185 0.000 1.153 237 P CA 1.740 64.685 63.100 -0.258 0.000 0.858 237 P CB 0.116 31.720 31.700 -0.160 0.000 0.789 238 K N -1.758 118.468 120.400 -0.290 0.000 2.360 238 K HA -0.142 4.180 4.320 0.003 0.000 0.201 238 K C 1.556 178.104 176.600 -0.086 0.000 1.046 238 K CA 1.015 57.160 56.287 -0.236 0.000 0.945 238 K CB -0.886 31.138 32.500 -0.793 0.000 0.750 238 K HN 0.146 nan 8.250 nan 0.000 0.464 239 W N 2.820 123.921 121.300 -0.331 0.000 2.363 239 W HA -0.052 4.609 4.660 0.002 0.000 0.296 239 W C 2.196 178.699 176.519 -0.026 0.000 1.212 239 W CA 0.708 57.781 57.345 -0.453 0.000 1.260 239 W CB -0.749 28.290 29.460 -0.702 0.000 1.131 239 W HN 0.229 nan 8.180 nan 0.000 0.530 240 K N 0.012 120.565 120.400 0.256 0.000 2.044 240 K HA -0.209 4.113 4.320 0.003 0.000 0.210 240 K C 1.842 178.602 176.600 0.266 0.000 1.049 240 K CA 2.645 59.078 56.287 0.244 0.000 0.927 240 K CB -0.431 32.160 32.500 0.152 0.000 0.713 240 K HN -0.047 nan 8.250 nan 0.000 0.443 241 T N 0.126 114.866 114.554 0.310 0.000 2.777 241 T HA -0.099 4.253 4.350 0.003 0.000 0.266 241 T C 1.817 176.712 174.700 0.326 0.000 1.040 241 T CA 1.825 64.157 62.100 0.388 0.000 1.141 241 T CB -0.422 68.726 68.868 0.467 0.000 0.868 241 T HN 0.368 nan 8.240 nan 0.000 0.444 242 T N 1.781 116.532 114.554 0.329 0.000 2.821 242 T HA -0.038 4.314 4.350 0.003 0.000 0.267 242 T C 2.176 176.953 174.700 0.128 0.000 1.046 242 T CA 0.636 62.869 62.100 0.222 0.000 1.139 242 T CB -0.429 68.587 68.868 0.247 0.000 0.871 242 T HN 0.134 nan 8.240 nan 0.000 0.454 243 V N 1.574 121.639 119.914 0.253 0.000 2.295 243 V HA -0.181 3.941 4.120 0.003 0.000 0.246 243 V C 2.778 178.887 176.094 0.025 0.000 1.049 243 V CA 1.985 64.386 62.300 0.169 0.000 1.024 243 V CB -1.038 31.031 31.823 0.411 0.000 0.648 243 V HN 0.511 nan 8.190 nan 0.000 0.447 244 T N -1.446 113.128 114.554 0.034 0.000 2.746 244 T HA -0.251 4.101 4.350 0.003 0.000 0.267 244 T C 1.952 176.517 174.700 -0.225 0.000 1.039 244 T CA 1.750 63.724 62.100 -0.211 0.000 1.142 244 T CB -0.567 67.994 68.868 -0.512 0.000 0.866 244 T HN 0.612 nan 8.240 nan 0.000 0.444 245 C N 1.734 121.005 119.300 -0.049 0.000 2.436 245 C HA -0.044 4.418 4.460 0.003 0.000 0.277 245 C C 2.646 177.667 174.990 0.052 0.000 1.241 245 C CA 0.846 59.921 59.018 0.094 0.000 1.721 245 C CB -0.921 26.905 27.740 0.143 0.000 2.043 245 C HN 0.522 nan 8.230 nan 0.000 0.472 246 K N 0.263 120.601 120.400 -0.104 0.000 2.103 246 K HA -0.184 4.138 4.320 0.003 0.000 0.207 246 K C 2.003 178.614 176.600 0.019 0.000 1.048 246 K CA 1.615 57.810 56.287 -0.154 0.000 0.930 246 K CB -0.510 31.603 32.500 -0.644 0.000 0.716 246 K HN 0.641 nan 8.250 nan 0.000 0.444 247 L N 0.872 122.044 121.223 -0.085 0.000 1.990 247 L HA -0.259 4.083 4.340 0.003 0.000 0.213 247 L C 2.440 179.265 176.870 -0.076 0.000 1.072 247 L CA 1.686 56.483 54.840 -0.072 0.000 0.755 247 L CB -0.287 41.593 42.059 -0.298 0.000 0.889 247 L HN 0.339 nan 8.230 nan 0.000 0.432 248 H N -1.407 117.670 119.070 0.012 0.000 2.395 248 H HA -0.155 4.403 4.556 0.003 0.000 0.299 248 H C 1.966 177.326 175.328 0.054 0.000 1.070 248 H CA 1.690 57.749 56.048 0.019 0.000 1.356 248 H CB -0.329 29.441 29.762 0.013 0.000 1.401 248 H HN 0.458 nan 8.280 nan 0.000 0.524 249 F N 0.977 120.952 119.950 0.042 0.000 2.102 249 F HA -0.238 4.292 4.527 0.004 0.000 0.298 249 F C 1.950 177.636 175.800 -0.190 0.000 1.105 249 F CA 1.199 59.137 58.000 -0.103 0.000 1.239 249 F CB -0.461 38.370 39.000 -0.282 0.000 0.991 249 F HN -0.039 nan 8.300 nan 0.000 0.474 250 Y N 0.505 120.836 120.300 0.052 0.000 2.373 250 Y HA -0.086 4.466 4.550 0.003 0.000 0.293 250 Y C 2.477 178.377 175.900 -0.001 0.000 1.129 250 Y CA 1.385 59.475 58.100 -0.016 0.000 1.226 250 Y CB -0.736 37.792 38.460 0.114 0.000 1.000 250 Y HN 0.070 nan 8.280 nan 0.000 0.549 251 K N -0.438 120.051 120.400 0.149 0.000 2.057 251 K HA -0.171 4.151 4.320 0.003 0.000 0.206 251 K C 2.569 179.246 176.600 0.129 0.000 1.050 251 K CA 1.285 57.670 56.287 0.163 0.000 0.935 251 K CB -0.239 32.357 32.500 0.160 0.000 0.715 251 K HN 0.184 nan 8.250 nan 0.000 0.439 252 S N 0.745 116.449 115.700 0.007 0.000 2.370 252 S HA -0.159 4.313 4.470 0.003 0.000 0.226 252 S C 1.938 176.598 174.600 0.099 0.000 1.033 252 S CA 1.144 59.344 58.200 -0.000 0.000 1.011 252 S CB -0.264 62.914 63.200 -0.037 0.000 0.852 252 S HN 0.354 nan 8.310 nan 0.000 0.457 253 L N 2.022 123.209 121.223 -0.059 0.000 2.083 253 L HA -0.025 4.317 4.340 0.003 0.000 0.209 253 L C 2.651 179.738 176.870 0.362 0.000 1.083 253 L CA 2.234 57.136 54.840 0.103 0.000 0.752 253 L CB -0.853 41.134 42.059 -0.120 0.000 0.899 253 L HN 0.590 nan 8.230 nan 0.000 0.433 254 S N -1.091 114.776 115.700 0.279 0.000 2.383 254 S HA -0.080 4.392 4.470 0.003 0.000 0.227 254 S C 2.098 176.882 174.600 0.306 0.000 1.026 254 S CA 0.708 59.078 58.200 0.282 0.000 0.981 254 S CB -0.753 62.569 63.200 0.204 0.000 0.818 254 S HN 0.420 nan 8.310 nan 0.000 0.472 255 A N 0.802 123.837 122.820 0.359 0.000 1.929 255 A HA 0.045 4.367 4.320 0.003 0.000 0.216 255 A C 2.047 179.859 177.584 0.379 0.000 1.176 255 A CA 1.352 53.672 52.037 0.472 0.000 0.628 255 A CB -1.218 18.180 19.000 0.664 0.000 0.816 255 A HN 0.655 nan 8.150 nan 0.000 0.444 256 Y N -0.600 119.801 120.300 0.168 0.000 2.097 256 Y HA -0.275 4.278 4.550 0.004 0.000 0.282 256 Y C 2.110 177.935 175.900 -0.126 0.000 1.152 256 Y CA 1.890 59.988 58.100 -0.004 0.000 1.136 256 Y CB -0.820 37.620 38.460 -0.032 0.000 0.975 256 Y HN 0.357 nan 8.280 nan 0.000 0.498 257 Y N -0.822 119.394 120.300 -0.141 0.000 2.293 257 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 257 Y C 2.721 178.524 175.900 -0.163 0.000 1.137 257 Y CA 1.927 59.841 58.100 -0.309 0.000 1.202 257 Y CB -0.882 37.536 38.460 -0.069 0.000 0.990 257 Y HN 0.373 nan 8.280 nan 0.000 0.537 258 H N -0.723 118.341 119.070 -0.010 0.000 2.389 258 H HA -0.062 4.496 4.556 0.003 0.000 0.299 258 H C 2.385 177.604 175.328 -0.182 0.000 1.081 258 H CA 1.538 57.517 56.048 -0.115 0.000 1.345 258 H CB -0.495 29.094 29.762 -0.289 0.000 1.393 258 H HN 0.288 nan 8.280 nan 0.000 0.520 259 G N 0.313 109.018 108.800 -0.158 0.000 2.402 259 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 259 G HA3 -0.181 3.781 3.960 0.003 0.000 0.216 259 G C 1.712 176.470 174.900 -0.238 0.000 1.162 259 G CA 0.736 45.746 45.100 -0.149 0.000 0.777 259 G HN 0.416 nan 8.290 nan 0.000 0.539 260 L N -0.268 120.723 121.223 -0.386 0.000 2.131 260 L HA -0.109 4.233 4.340 0.003 0.000 0.210 260 L C 2.631 179.410 176.870 -0.151 0.000 1.092 260 L CA 1.435 55.990 54.840 -0.475 0.000 0.759 260 L CB -0.427 40.932 42.059 -1.166 0.000 0.903 260 L HN 0.314 nan 8.230 nan 0.000 0.435 261 H N 0.276 119.258 119.070 -0.146 0.000 2.363 261 H HA -0.088 4.469 4.556 0.003 0.000 0.301 261 H C 2.166 177.415 175.328 -0.131 0.000 1.074 261 H CA 1.381 57.423 56.048 -0.011 0.000 1.354 261 H CB -0.038 29.698 29.762 -0.043 0.000 1.397 261 H HN 0.128 nan 8.280 nan 0.000 0.516 262 L N 0.269 121.275 121.223 -0.362 0.000 2.079 262 L HA -0.181 4.161 4.340 0.003 0.000 0.210 262 L C 2.584 179.287 176.870 -0.279 0.000 1.081 262 L CA 1.933 56.551 54.840 -0.371 0.000 0.752 262 L CB -0.485 41.394 42.059 -0.301 0.000 0.896 262 L HN 0.478 nan 8.230 nan 0.000 0.433 263 E N 0.486 120.560 120.200 -0.210 0.000 2.110 263 E HA -0.245 4.107 4.350 0.003 0.000 0.193 263 E C 1.932 178.441 176.600 -0.151 0.000 0.988 263 E CA 1.226 57.524 56.400 -0.169 0.000 0.804 263 E CB 0.073 29.706 29.700 -0.112 0.000 0.745 263 E HN 0.512 nan 8.360 nan 0.000 0.458 264 E N 0.192 120.312 120.200 -0.133 0.000 2.204 264 E HA -0.158 4.194 4.350 0.003 0.000 0.194 264 E C 1.316 177.815 176.600 -0.169 0.000 0.989 264 E CA 0.869 57.211 56.400 -0.097 0.000 0.824 264 E CB 0.047 29.733 29.700 -0.022 0.000 0.756 264 E HN 0.389 nan 8.360 nan 0.000 0.477 265 E N 0.615 120.643 120.200 -0.286 0.000 2.445 265 E HA 0.019 4.371 4.350 0.003 0.000 0.189 265 E C -0.278 176.220 176.600 -0.170 0.000 1.069 265 E CA -0.204 56.054 56.400 -0.238 0.000 0.871 265 E CB 0.136 29.648 29.700 -0.313 0.000 0.991 265 E HN 0.157 nan 8.360 nan 0.000 0.481 266 N N 1.394 119.984 118.700 -0.183 0.000 2.747 266 N HA -0.196 4.546 4.740 0.003 0.000 0.249 266 N C -0.540 174.819 175.510 -0.252 0.000 1.107 266 N CA 0.728 53.645 53.050 -0.221 0.000 0.707 266 N CB -0.972 37.457 38.487 -0.096 0.000 1.054 266 N HN 0.297 nan 8.380 nan 0.000 0.555 267 R N 0.402 120.761 120.500 -0.234 0.000 3.472 267 R HA 0.261 4.603 4.340 0.003 0.000 0.322 267 R C 1.294 177.487 176.300 -0.178 0.000 1.330 267 R CA -0.314 55.682 56.100 -0.172 0.000 1.387 267 R CB 0.458 30.686 30.300 -0.120 0.000 1.446 267 R HN -0.054 nan 8.270 nan 0.000 0.628 268 V N 0.099 119.838 119.914 -0.292 0.000 2.392 268 V HA -0.237 3.885 4.120 0.003 0.000 0.249 268 V C 2.415 178.460 176.094 -0.081 0.000 1.059 268 V CA 2.396 64.556 62.300 -0.234 0.000 1.051 268 V CB -0.497 31.090 31.823 -0.393 0.000 0.658 268 V HN 0.726 nan 8.190 nan 0.000 0.455 269 G N -0.161 108.609 108.800 -0.050 0.000 2.491 269 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 269 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 269 G C 1.446 176.364 174.900 0.029 0.000 1.180 269 G CA 1.072 46.176 45.100 0.007 0.000 0.774 269 G HN 0.588 nan 8.290 nan 0.000 0.562 270 E N 0.586 120.813 120.200 0.044 0.000 2.150 270 E HA 0.043 4.395 4.350 0.003 0.000 0.193 270 E C 2.878 179.605 176.600 0.212 0.000 0.985 270 E CA 0.628 57.106 56.400 0.130 0.000 0.814 270 E CB -0.182 29.612 29.700 0.158 0.000 0.752 270 E HN 0.417 nan 8.360 nan 0.000 0.466 271 A N 1.215 124.094 122.820 0.099 0.000 1.933 271 A HA -0.178 4.144 4.320 0.003 0.000 0.218 271 A C 2.168 179.823 177.584 0.119 0.000 1.175 271 A CA 1.057 53.148 52.037 0.089 0.000 0.628 271 A CB -0.543 18.436 19.000 -0.034 0.000 0.814 271 A HN 0.150 nan 8.150 nan 0.000 0.444 272 I N -0.407 120.207 120.570 0.072 0.000 2.252 272 I HA -0.267 3.905 4.170 0.003 0.000 0.245 272 I C 2.969 179.129 176.117 0.071 0.000 1.102 272 I CA 0.957 62.292 61.300 0.059 0.000 1.385 272 I CB -0.340 37.681 38.000 0.035 0.000 1.064 272 I HN 0.370 nan 8.210 nan 0.000 0.414 273 A N 0.718 123.574 122.820 0.061 0.000 1.902 273 A HA -0.214 4.108 4.320 0.003 0.000 0.217 273 A C 2.073 179.645 177.584 -0.020 0.000 1.181 273 A CA 1.595 53.623 52.037 -0.016 0.000 0.623 273 A CB -0.972 17.971 19.000 -0.096 0.000 0.818 273 A HN 0.339 nan 8.150 nan 0.000 0.443 274 F N -0.411 119.604 119.950 0.109 0.000 2.325 274 F HA -0.039 4.489 4.527 0.003 0.000 0.299 274 F C 2.071 177.988 175.800 0.194 0.000 1.090 274 F CA 0.689 58.801 58.000 0.187 0.000 1.392 274 F CB -0.030 39.089 39.000 0.197 0.000 1.053 274 F HN 0.093 nan 8.300 nan 0.000 0.521 275 L N -0.207 121.175 121.223 0.264 0.000 2.156 275 L HA -0.197 4.145 4.340 0.003 0.000 0.208 275 L C 1.940 178.869 176.870 0.099 0.000 1.095 275 L CA 1.823 56.762 54.840 0.164 0.000 0.770 275 L CB -1.103 41.014 42.059 0.097 0.000 0.914 275 L HN 0.161 nan 8.230 nan 0.000 0.439 276 D N -0.331 120.125 120.400 0.093 0.000 2.097 276 D HA -0.288 4.354 4.640 0.003 0.000 0.195 276 D C 2.133 178.480 176.300 0.078 0.000 0.989 276 D CA 1.117 55.150 54.000 0.054 0.000 0.827 276 D CB -0.066 40.758 40.800 0.041 0.000 0.966 276 D HN 0.166 nan 8.370 nan 0.000 0.456 277 F N 0.514 120.449 119.950 -0.026 0.000 2.171 277 F HA -0.111 4.419 4.527 0.004 0.000 0.300 277 F C 2.455 178.281 175.800 0.043 0.000 1.090 277 F CA 1.518 59.508 58.000 -0.017 0.000 1.293 277 F CB -0.758 38.200 39.000 -0.071 0.000 1.013 277 F HN -0.036 nan 8.300 nan 0.000 0.486 278 S N -0.032 115.700 115.700 0.054 0.000 2.368 278 S HA -0.260 4.212 4.470 0.003 0.000 0.225 278 S C 2.105 176.632 174.600 -0.122 0.000 1.030 278 S CA 1.574 59.760 58.200 -0.023 0.000 0.999 278 S CB -0.486 62.784 63.200 0.117 0.000 0.844 278 S HN 0.500 nan 8.310 nan 0.000 0.459 279 M N 1.572 121.108 119.600 -0.107 0.000 2.117 279 M HA -0.041 4.441 4.480 0.003 0.000 0.262 279 M C 1.996 178.224 176.300 -0.120 0.000 1.065 279 M CA 1.682 56.911 55.300 -0.118 0.000 1.114 279 M CB -0.661 31.883 32.600 -0.094 0.000 1.361 279 M HN 0.347 nan 8.290 nan 0.000 0.408 280 Q N -0.595 119.112 119.800 -0.156 0.000 2.061 280 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 280 Q C 2.176 178.045 176.000 -0.218 0.000 0.984 280 Q CA 1.701 57.400 55.803 -0.173 0.000 0.846 280 Q CB -0.282 28.346 28.738 -0.183 0.000 0.902 280 Q HN 0.553 nan 8.270 nan 0.000 0.421 281 Q N 0.190 119.800 119.800 -0.317 0.000 2.119 281 Q HA -0.122 4.220 4.340 0.003 0.000 0.201 281 Q C 2.178 178.140 176.000 -0.064 0.000 0.972 281 Q CA 0.817 56.482 55.803 -0.229 0.000 0.847 281 Q CB -0.300 28.273 28.738 -0.276 0.000 0.903 281 Q HN 0.294 nan 8.270 nan 0.000 0.433 282 L N 0.534 121.748 121.223 -0.015 0.000 2.046 282 L HA -0.105 4.237 4.340 0.003 0.000 0.208 282 L C 2.089 179.012 176.870 0.089 0.000 1.077 282 L CA 1.394 56.312 54.840 0.130 0.000 0.747 282 L CB -0.495 41.656 42.059 0.154 0.000 0.896 282 L HN 0.105 nan 8.230 nan 0.000 0.432 283 I N -1.150 119.416 120.570 -0.006 0.000 2.226 283 I HA -0.296 3.876 4.170 0.003 0.000 0.245 283 I C 2.366 178.449 176.117 -0.056 0.000 1.100 283 I CA 1.373 62.654 61.300 -0.032 0.000 1.374 283 I CB -0.379 37.587 38.000 -0.058 0.000 1.057 283 I HN 0.208 nan 8.210 nan 0.000 0.413 284 S N 0.309 115.939 115.700 -0.117 0.000 2.419 284 S HA -0.169 4.303 4.470 0.003 0.000 0.233 284 S C 2.132 176.690 174.600 -0.070 0.000 1.016 284 S CA 1.655 59.725 58.200 -0.216 0.000 0.974 284 S CB -0.266 62.591 63.200 -0.572 0.000 0.786 284 S HN 0.644 nan 8.310 nan 0.000 0.492 285 S N 1.462 117.197 115.700 0.057 0.000 2.436 285 S HA 0.109 4.581 4.470 0.003 0.000 0.228 285 S C 1.771 176.459 174.600 0.146 0.000 1.014 285 S CA 0.275 58.625 58.200 0.250 0.000 0.950 285 S CB -0.556 62.844 63.200 0.334 0.000 0.784 285 S HN 0.438 nan 8.310 nan 0.000 0.504 286 L N 1.971 123.181 121.223 -0.022 0.000 2.013 286 L HA -0.044 4.298 4.340 0.003 0.000 0.212 286 L C -0.416 176.310 176.870 -0.240 0.000 1.073 286 L CA 1.623 56.340 54.840 -0.206 0.000 0.753 286 L CB -1.933 40.032 42.059 -0.157 0.000 0.890 286 L HN 0.338 nan 8.230 nan 0.000 0.432 287 P HA -0.149 nan 4.420 nan 0.000 0.239 287 P C 0.706 177.626 177.300 -0.632 0.000 1.184 287 P CA 1.347 64.155 63.100 -0.486 0.000 0.760 287 P CB -0.038 31.291 31.700 -0.620 0.000 0.884 288 F N -0.063 119.829 119.950 -0.098 0.000 2.683 288 F HA 0.217 4.746 4.527 0.002 0.000 0.306 288 F C 1.464 177.207 175.800 -0.097 0.000 1.102 288 F CA -0.366 57.607 58.000 -0.045 0.000 1.244 288 F CB 0.101 39.132 39.000 0.052 0.000 1.029 288 F HN -0.141 nan 8.300 nan 0.000 0.545 289 K N -1.084 119.240 120.400 -0.127 0.000 2.458 289 K HA 0.151 4.473 4.320 0.003 0.000 0.194 289 K C 1.156 177.642 176.600 -0.189 0.000 1.024 289 K CA 0.461 56.601 56.287 -0.246 0.000 1.108 289 K CB -1.356 30.589 32.500 -0.926 0.000 0.846 289 K HN -0.028 nan 8.250 nan 0.000 0.518 290 T N 0.991 115.398 114.554 -0.244 0.000 2.624 290 T HA -0.229 4.123 4.350 0.003 0.000 0.266 290 T C 0.814 175.272 174.700 -0.403 0.000 1.050 290 T CA 2.270 64.112 62.100 -0.430 0.000 1.163 290 T CB -0.437 68.001 68.868 -0.716 0.000 0.861 290 T HN 0.622 nan 8.240 nan 0.000 0.443 291 W N 0.542 121.863 121.300 0.036 0.000 3.139 291 W HA 0.456 5.116 4.660 0.001 0.000 0.260 291 W C 1.588 178.176 176.519 0.115 0.000 1.312 291 W CA -0.342 57.053 57.345 0.084 0.000 1.606 291 W CB -0.317 29.164 29.460 0.035 0.000 1.118 291 W HN 0.183 nan 8.180 nan 0.000 0.675 292 L N 0.337 121.705 121.223 0.242 0.000 2.616 292 L HA 0.009 4.351 4.340 0.003 0.000 0.229 292 L C 2.277 179.443 176.870 0.493 0.000 1.110 292 L CA 0.021 55.075 54.840 0.358 0.000 0.884 292 L CB -0.453 41.730 42.059 0.208 0.000 1.115 292 L HN -0.072 nan 8.230 nan 0.000 0.481 293 V N -2.511 117.618 119.914 0.358 0.000 2.636 293 V HA -0.266 3.856 4.120 0.003 0.000 0.258 293 V C 1.600 177.808 176.094 0.190 0.000 1.092 293 V CA 1.822 64.300 62.300 0.297 0.000 1.110 293 V CB -0.615 31.283 31.823 0.125 0.000 0.685 293 V HN 0.514 nan 8.190 nan 0.000 0.481 294 E N -1.089 119.200 120.200 0.149 0.000 2.474 294 E HA 0.234 4.586 4.350 0.003 0.000 0.195 294 E C 1.400 177.808 176.600 -0.319 0.000 1.039 294 E CA 0.339 56.676 56.400 -0.106 0.000 0.881 294 E CB 0.160 29.733 29.700 -0.210 0.000 0.970 294 E HN 0.752 nan 8.360 nan 0.000 0.486 295 F N -0.121 119.876 119.950 0.077 0.000 2.602 295 F HA 0.297 4.835 4.527 0.017 0.000 0.284 295 F C 0.855 176.585 175.800 -0.117 0.000 1.111 295 F CA 0.138 58.158 58.000 0.033 0.000 1.405 295 F CB 0.939 40.006 39.000 0.112 0.000 1.121 295 F HN -0.178 nan 8.300 nan 0.000 0.603 296 I N 0.266 120.782 120.570 -0.090 0.000 2.498 296 I HA 0.174 4.346 4.170 0.003 0.000 0.290 296 I C -0.975 174.868 176.117 -0.455 0.000 1.032 296 I CA -0.846 60.155 61.300 -0.498 0.000 1.073 296 I CB 1.746 39.011 38.000 -1.226 0.000 1.251 296 I HN -0.234 nan 8.210 nan 0.000 0.426 297 D N 5.804 126.029 120.400 -0.292 0.000 2.551 297 D HA 0.156 4.798 4.640 0.003 0.000 0.223 297 D C 0.814 177.075 176.300 -0.065 0.000 1.144 297 D CA 0.026 53.967 54.000 -0.099 0.000 1.025 297 D CB 0.135 40.922 40.800 -0.022 0.000 1.085 297 D HN 0.277 nan 8.370 nan 0.000 0.506 298 F N 0.841 120.820 119.950 0.049 0.000 2.095 298 F HA -0.177 4.352 4.527 0.002 0.000 0.298 298 F C 2.119 177.992 175.800 0.121 0.000 1.104 298 F CA 1.094 59.160 58.000 0.110 0.000 1.232 298 F CB -0.117 38.915 39.000 0.054 0.000 0.987 298 F HN 0.271 nan 8.300 nan 0.000 0.475 299 D N -0.229 120.321 120.400 0.250 0.000 2.117 299 D HA -0.119 4.523 4.640 0.003 0.000 0.197 299 D C 2.531 178.893 176.300 0.103 0.000 0.987 299 D CA 1.522 55.606 54.000 0.140 0.000 0.829 299 D CB -1.027 39.828 40.800 0.092 0.000 0.961 299 D HN 0.353 nan 8.370 nan 0.000 0.460 300 G N 0.077 108.941 108.800 0.105 0.000 2.422 300 G HA2 -0.265 3.696 3.960 0.003 0.000 0.218 300 G HA3 -0.265 3.696 3.960 0.003 0.000 0.218 300 G C 1.413 176.380 174.900 0.111 0.000 1.146 300 G CA 0.162 45.313 45.100 0.084 0.000 0.769 300 G HN 0.199 nan 8.290 nan 0.000 0.547 301 F N 1.481 121.416 119.950 -0.024 0.000 2.206 301 F HA 0.153 4.681 4.527 0.001 0.000 0.298 301 F C 2.428 178.175 175.800 -0.088 0.000 1.090 301 F CA 1.304 59.259 58.000 -0.074 0.000 1.323 301 F CB -0.016 38.965 39.000 -0.031 0.000 1.028 301 F HN 0.020 nan 8.300 nan 0.000 0.492 302 K N 1.132 121.501 120.400 -0.051 0.000 2.097 302 K HA -0.198 4.124 4.320 0.003 0.000 0.206 302 K C 1.771 178.266 176.600 -0.174 0.000 1.049 302 K CA 1.937 58.137 56.287 -0.145 0.000 0.933 302 K CB -0.328 32.167 32.500 -0.008 0.000 0.717 302 K HN 0.447 nan 8.250 nan 0.000 0.442 303 E N -0.474 119.665 120.200 -0.101 0.000 2.107 303 E HA -0.090 4.262 4.350 0.003 0.000 0.191 303 E C 1.952 178.478 176.600 -0.124 0.000 0.982 303 E CA 1.391 57.741 56.400 -0.083 0.000 0.809 303 E CB -0.074 29.607 29.700 -0.031 0.000 0.756 303 E HN 0.305 nan 8.360 nan 0.000 0.459 304 T N 1.882 116.335 114.554 -0.169 0.000 2.746 304 T HA -0.115 4.237 4.350 0.003 0.000 0.267 304 T C 1.977 176.501 174.700 -0.293 0.000 1.039 304 T CA 0.849 62.832 62.100 -0.194 0.000 1.142 304 T CB -0.160 68.594 68.868 -0.190 0.000 0.866 304 T HN 0.082 nan 8.240 nan 0.000 0.444 305 L N 0.593 121.518 121.223 -0.496 0.000 2.056 305 L HA -0.071 4.271 4.340 0.003 0.000 0.207 305 L C 2.727 179.473 176.870 -0.206 0.000 1.078 305 L CA 1.365 55.947 54.840 -0.431 0.000 0.749 305 L CB -0.568 41.144 42.059 -0.579 0.000 0.901 305 L HN 0.346 nan 8.230 nan 0.000 0.433 306 E N 0.224 120.321 120.200 -0.173 0.000 2.072 306 E HA -0.253 4.099 4.350 0.003 0.000 0.191 306 E C 2.111 178.671 176.600 -0.066 0.000 0.985 306 E CA 0.984 57.325 56.400 -0.099 0.000 0.801 306 E CB -0.036 29.614 29.700 -0.082 0.000 0.750 306 E HN 0.348 nan 8.360 nan 0.000 0.452 307 K N 1.453 121.814 120.400 -0.066 0.000 2.026 307 K HA -0.236 4.086 4.320 0.003 0.000 0.208 307 K C 2.204 178.794 176.600 -0.018 0.000 1.048 307 K CA 1.533 57.800 56.287 -0.034 0.000 0.929 307 K CB 0.046 32.530 32.500 -0.028 0.000 0.713 307 K HN -0.169 nan 8.250 nan 0.000 0.439 308 K N 1.250 121.638 120.400 -0.020 0.000 2.057 308 K HA -0.168 4.154 4.320 0.003 0.000 0.206 308 K C 2.066 178.671 176.600 0.008 0.000 1.050 308 K CA 1.689 57.982 56.287 0.011 0.000 0.935 308 K CB -0.246 32.283 32.500 0.050 0.000 0.715 308 K HN 0.260 nan 8.250 nan 0.000 0.439 309 Q N 0.236 120.031 119.800 -0.008 0.000 2.124 309 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 309 Q C 1.643 177.645 176.000 0.004 0.000 0.977 309 Q CA 1.645 57.447 55.803 -0.000 0.000 0.850 309 Q CB 0.041 28.770 28.738 -0.014 0.000 0.901 309 Q HN 0.285 nan 8.270 nan 0.000 0.429 310 K N 0.264 120.661 120.400 -0.004 0.000 2.026 310 K HA -0.186 4.136 4.320 0.003 0.000 0.208 310 K C 1.983 178.591 176.600 0.014 0.000 1.048 310 K CA 1.826 58.112 56.287 -0.000 0.000 0.929 310 K CB -0.030 32.465 32.500 -0.008 0.000 0.713 310 K HN 0.285 nan 8.250 nan 0.000 0.439 311 E N 0.850 121.061 120.200 0.019 0.000 2.051 311 E HA -0.188 4.164 4.350 0.003 0.000 0.192 311 E C 2.100 178.735 176.600 0.059 0.000 0.991 311 E CA 1.075 57.497 56.400 0.036 0.000 0.799 311 E CB -0.154 29.568 29.700 0.038 0.000 0.748 311 E HN 0.199 nan 8.360 nan 0.000 0.449 312 L N 0.754 122.007 121.223 0.051 0.000 2.012 312 L HA -0.221 4.121 4.340 0.003 0.000 0.210 312 L C 2.509 179.427 176.870 0.079 0.000 1.073 312 L CA 1.063 55.941 54.840 0.063 0.000 0.748 312 L CB -0.386 41.692 42.059 0.032 0.000 0.891 312 L HN 0.186 nan 8.230 nan 0.000 0.431 313 I N -0.319 120.282 120.570 0.052 0.000 2.226 313 I HA -0.313 3.859 4.170 0.003 0.000 0.245 313 I C 2.532 178.684 176.117 0.057 0.000 1.100 313 I CA 1.441 62.769 61.300 0.045 0.000 1.374 313 I CB -0.278 37.736 38.000 0.022 0.000 1.057 313 I HN 0.246 nan 8.210 nan 0.000 0.413 314 K N 0.415 120.849 120.400 0.056 0.000 2.057 314 K HA -0.168 4.154 4.320 0.003 0.000 0.206 314 K C 1.698 178.372 176.600 0.123 0.000 1.050 314 K CA 1.415 57.736 56.287 0.056 0.000 0.935 314 K CB -0.182 32.331 32.500 0.022 0.000 0.715 314 K HN 0.280 nan 8.250 nan 0.000 0.439 315 D N 0.534 121.032 120.400 0.164 0.000 2.144 315 D HA -0.149 4.493 4.640 0.003 0.000 0.200 315 D C 1.603 178.073 176.300 0.284 0.000 0.978 315 D CA 0.856 55.004 54.000 0.247 0.000 0.833 315 D CB -0.294 40.706 40.800 0.334 0.000 0.961 315 D HN 0.268 nan 8.370 nan 0.000 0.470 316 N N 0.533 119.396 118.700 0.271 0.000 2.120 316 N HA -0.144 4.598 4.740 0.003 0.000 0.188 316 N C 0.892 176.442 175.510 0.066 0.000 1.024 316 N CA 0.925 54.123 53.050 0.248 0.000 0.852 316 N CB 0.262 38.835 38.487 0.144 0.000 1.003 316 N HN 0.001 nan 8.380 nan 0.000 0.424 317 D N -0.131 120.277 120.400 0.013 0.000 2.183 317 D HA -0.107 4.535 4.640 0.003 0.000 0.203 317 D C 1.419 177.666 176.300 -0.089 0.000 0.969 317 D CA 0.548 54.475 54.000 -0.121 0.000 0.842 317 D CB -0.300 40.478 40.800 -0.037 0.000 0.957 317 D HN 0.301 nan 8.370 nan 0.000 0.484 318 F N 0.507 120.412 119.950 -0.074 0.000 2.270 318 F HA 0.157 4.687 4.527 0.004 0.000 0.295 318 F C 1.773 177.633 175.800 0.100 0.000 1.087 318 F CA 0.712 58.715 58.000 0.005 0.000 1.365 318 F CB 0.187 39.181 39.000 -0.011 0.000 1.056 318 F HN -0.177 nan 8.300 nan 0.000 0.506 319 I N -2.551 117.986 120.570 -0.055 0.000 3.818 319 I HA -0.087 4.084 4.170 0.003 0.000 0.242 319 I C 1.799 177.883 176.117 -0.055 0.000 1.111 319 I CA 0.083 61.210 61.300 -0.288 0.000 1.576 319 I CB -0.777 36.823 38.000 -0.666 0.000 1.572 319 I HN -0.197 nan 8.210 nan 0.000 0.450 320 Y N 1.280 121.682 120.300 0.171 0.000 2.165 320 Y HA -0.230 4.322 4.550 0.003 0.000 0.286 320 Y C 0.953 176.994 175.900 0.235 0.000 1.155 320 Y CA 1.246 59.430 58.100 0.140 0.000 1.164 320 Y CB -1.183 37.324 38.460 0.078 0.000 0.978 320 Y HN 0.249 nan 8.280 nan 0.000 0.513 321 H N -0.325 118.821 119.070 0.126 0.000 2.713 321 H HA -0.172 4.386 4.556 0.003 0.000 0.311 321 H C -0.393 174.983 175.328 0.079 0.000 1.175 321 H CA 0.238 56.331 56.048 0.075 0.000 1.143 321 H CB -2.111 27.668 29.762 0.028 0.000 1.434 321 H HN 0.479 nan 8.280 nan 0.000 0.418 322 E N 0.315 120.625 120.200 0.182 0.000 2.266 322 E HA 0.386 4.738 4.350 0.003 0.000 0.277 322 E C 0.254 176.895 176.600 0.069 0.000 1.018 322 E CA -0.243 56.225 56.400 0.113 0.000 0.840 322 E CB 0.995 30.748 29.700 0.088 0.000 1.082 322 E HN 0.420 nan 8.360 nan 0.000 0.395 323 S N 0.821 116.553 115.700 0.052 0.000 2.549 323 S HA 0.177 4.649 4.470 0.003 0.000 0.279 323 S C 0.044 174.660 174.600 0.026 0.000 1.321 323 S CA -0.943 57.278 58.200 0.035 0.000 1.054 323 S CB 0.798 64.016 63.200 0.029 0.000 0.899 323 S HN 0.228 nan 8.310 nan 0.000 0.497 324 V N 5.031 124.956 119.914 0.018 0.000 2.348 324 V HA 0.307 4.429 4.120 0.003 0.000 0.270 324 V C -1.925 174.169 176.094 -0.001 0.000 1.037 324 V CA -1.524 60.783 62.300 0.011 0.000 0.872 324 V CB 0.111 31.939 31.823 0.009 0.000 1.002 324 V HN 0.806 nan 8.190 nan 0.000 0.464 325 P HA 0.174 nan 4.420 nan 0.000 0.267 325 P C 0.602 177.877 177.300 -0.042 0.000 1.200 325 P CA 0.046 63.131 63.100 -0.026 0.000 0.772 325 P CB 0.940 32.618 31.700 -0.037 0.000 0.855 326 A N 2.364 125.162 122.820 -0.037 0.000 1.911 326 A HA 0.096 4.418 4.320 0.003 0.000 0.212 326 A C 0.649 178.200 177.584 -0.056 0.000 1.189 326 A CA 0.820 52.836 52.037 -0.035 0.000 0.639 326 A CB -0.240 18.748 19.000 -0.021 0.000 0.839 326 A HN 0.410 nan 8.150 nan 0.000 0.449 327 V N 1.369 121.243 119.914 -0.068 0.000 2.394 327 V HA 0.386 4.508 4.120 0.003 0.000 0.282 327 V C -0.410 175.586 176.094 -0.163 0.000 1.031 327 V CA -0.572 61.672 62.300 -0.093 0.000 0.881 327 V CB 1.303 33.087 31.823 -0.064 0.000 0.982 327 V HN 0.145 nan 8.190 nan 0.000 0.451 328 V N 4.964 124.717 119.914 -0.268 0.000 2.472 328 V HA 0.317 4.439 4.120 0.003 0.000 0.290 328 V C 0.130 175.993 176.094 -0.384 0.000 1.037 328 V CA -0.708 61.310 62.300 -0.471 0.000 0.908 328 V CB 1.593 32.921 31.823 -0.826 0.000 0.985 328 V HN 0.913 nan 8.190 nan 0.000 0.454 329 Q N 2.541 122.196 119.800 -0.242 0.000 2.472 329 Q HA 0.196 4.538 4.340 0.003 0.000 0.227 329 Q C 0.855 176.825 176.000 -0.049 0.000 1.156 329 Q CA -0.321 55.431 55.803 -0.084 0.000 0.924 329 Q CB 1.194 29.954 28.738 0.036 0.000 1.354 329 Q HN 0.689 nan 8.270 nan 0.000 0.525 330 V N 2.058 121.869 119.914 -0.171 0.000 2.407 330 V HA -0.275 3.847 4.120 0.003 0.000 0.248 330 V C 1.883 177.955 176.094 -0.038 0.000 1.055 330 V CA 2.177 64.394 62.300 -0.137 0.000 1.049 330 V CB -0.482 31.247 31.823 -0.157 0.000 0.662 330 V HN 0.830 nan 8.190 nan 0.000 0.455 331 D N -0.221 120.161 120.400 -0.031 0.000 2.351 331 D HA -0.165 4.477 4.640 0.003 0.000 0.216 331 D C 2.094 178.378 176.300 -0.027 0.000 0.968 331 D CA 1.213 55.201 54.000 -0.019 0.000 0.899 331 D CB -0.099 40.695 40.800 -0.011 0.000 0.907 331 D HN 0.463 nan 8.370 nan 0.000 0.514 332 S N -0.019 115.667 115.700 -0.023 0.000 2.423 332 S HA -0.041 4.431 4.470 0.003 0.000 0.231 332 S C 1.158 175.640 174.600 -0.197 0.000 1.014 332 S CA -0.125 58.048 58.200 -0.045 0.000 0.965 332 S CB -0.327 62.907 63.200 0.056 0.000 0.785 332 S HN 0.231 nan 8.310 nan 0.000 0.495 333 I N 3.027 123.443 120.570 -0.257 0.000 2.294 333 I HA 0.147 4.319 4.170 0.003 0.000 0.295 333 I C 0.081 176.130 176.117 -0.114 0.000 1.098 333 I CA -0.319 60.800 61.300 -0.301 0.000 1.277 333 I CB 0.628 38.489 38.000 -0.232 0.000 1.434 333 I HN 0.067 nan 8.210 nan 0.000 0.498 334 K N 4.828 125.179 120.400 -0.082 0.000 2.202 334 K HA 0.629 4.951 4.320 0.003 0.000 0.264 334 K C -0.020 176.560 176.600 -0.033 0.000 1.010 334 K CA -0.490 55.772 56.287 -0.042 0.000 0.940 334 K CB 1.010 33.493 32.500 -0.028 0.000 0.983 334 K HN 0.654 nan 8.250 nan 0.000 0.475 335 A N 1.875 124.676 122.820 -0.032 0.000 2.340 335 A HA 0.590 4.912 4.320 0.003 0.000 0.331 335 A C -1.451 176.103 177.584 -0.050 0.000 1.140 335 A CA -0.682 51.332 52.037 -0.039 0.000 0.801 335 A CB 0.828 19.803 19.000 -0.043 0.000 1.234 335 A HN 0.503 nan 8.150 nan 0.000 0.469 336 L N 1.907 123.091 121.223 -0.065 0.000 2.377 336 L HA 0.440 4.782 4.340 0.003 0.000 0.270 336 L C -1.059 175.732 176.870 -0.132 0.000 0.991 336 L CA -0.304 54.486 54.840 -0.083 0.000 0.851 336 L CB 1.553 43.571 42.059 -0.068 0.000 1.218 336 L HN 0.674 nan 8.230 nan 0.000 0.420 337 D N 4.011 124.333 120.400 -0.131 0.000 2.352 337 D HA 0.323 4.965 4.640 0.003 0.000 0.245 337 D C 0.666 176.842 176.300 -0.207 0.000 1.224 337 D CA 0.319 54.225 54.000 -0.157 0.000 0.879 337 D CB 1.851 42.602 40.800 -0.081 0.000 1.057 337 D HN 0.690 nan 8.370 nan 0.000 0.491 338 A N 4.406 127.000 122.820 -0.376 0.000 2.251 338 A HA 0.113 4.435 4.320 0.003 0.000 0.209 338 A C 0.723 178.036 177.584 -0.452 0.000 1.187 338 A CA -0.129 51.556 52.037 -0.587 0.000 0.823 338 A CB -0.152 17.987 19.000 -1.435 0.000 0.846 338 A HN 0.509 nan 8.150 nan 0.000 0.486 339 I N 1.044 121.466 120.570 -0.248 0.000 2.337 339 I HA 0.122 4.294 4.170 0.003 0.000 0.291 339 I C 0.076 176.129 176.117 -0.107 0.000 1.046 339 I CA 0.327 61.531 61.300 -0.160 0.000 1.324 339 I CB 1.020 38.933 38.000 -0.145 0.000 1.409 339 I HN 0.043 nan 8.210 nan 0.000 0.494 340 K N 5.300 125.652 120.400 -0.080 0.000 2.296 340 K HA 0.284 4.606 4.320 0.003 0.000 0.257 340 K C -0.057 176.523 176.600 -0.032 0.000 1.088 340 K CA -0.320 55.939 56.287 -0.048 0.000 0.980 340 K CB 0.516 32.992 32.500 -0.040 0.000 1.430 340 K HN 0.669 nan 8.250 nan 0.000 0.441 341 S N 3.083 118.775 115.700 -0.014 0.000 2.505 341 S HA 0.309 4.781 4.470 0.003 0.000 0.276 341 S C -1.477 173.083 174.600 -0.068 0.000 1.274 341 S CA -1.181 57.004 58.200 -0.025 0.000 1.053 341 S CB 0.214 63.398 63.200 -0.025 0.000 0.919 341 S HN 0.369 nan 8.310 nan 0.000 0.490 342 P HA 0.301 nan 4.420 nan 0.000 0.278 342 P C -0.354 176.902 177.300 -0.074 0.000 1.258 342 P CA -0.495 62.562 63.100 -0.071 0.000 0.811 342 P CB 0.596 32.252 31.700 -0.074 0.000 1.063 343 T N 0.997 115.519 114.554 -0.053 0.000 2.918 343 T HA -0.012 4.340 4.350 0.003 0.000 0.302 343 T C 1.110 175.803 174.700 -0.012 0.000 1.045 343 T CA -0.275 61.810 62.100 -0.024 0.000 1.114 343 T CB 0.319 69.174 68.868 -0.022 0.000 0.965 343 T HN 0.558 nan 8.240 nan 0.000 0.540 344 W N 2.533 123.722 121.300 -0.184 0.000 2.363 344 W HA -0.175 4.487 4.660 0.003 0.000 0.296 344 W C 1.260 177.623 176.519 -0.261 0.000 1.212 344 W CA 1.074 58.239 57.345 -0.300 0.000 1.260 344 W CB 0.054 29.166 29.460 -0.579 0.000 1.131 344 W HN 0.816 nan 8.180 nan 0.000 0.530 345 E N 0.940 120.906 120.200 -0.389 0.000 2.118 345 E HA -0.253 4.099 4.350 0.003 0.000 0.195 345 E C 1.871 178.262 176.600 -0.349 0.000 0.992 345 E CA 1.672 57.815 56.400 -0.429 0.000 0.804 345 E CB -0.351 29.253 29.700 -0.160 0.000 0.741 345 E HN -0.018 nan 8.360 nan 0.000 0.458 346 K N 0.216 120.482 120.400 -0.223 0.000 2.155 346 K HA 0.058 4.380 4.320 0.003 0.000 0.203 346 K C 1.712 178.211 176.600 -0.167 0.000 1.052 346 K CA 0.633 56.827 56.287 -0.155 0.000 0.948 346 K CB -0.019 32.424 32.500 -0.095 0.000 0.728 346 K HN 0.111 nan 8.250 nan 0.000 0.448 347 I N -0.059 120.383 120.570 -0.214 0.000 2.252 347 I HA -0.224 3.948 4.170 0.003 0.000 0.245 347 I C 1.884 177.883 176.117 -0.195 0.000 1.102 347 I CA 0.619 61.839 61.300 -0.134 0.000 1.385 347 I CB -0.096 37.897 38.000 -0.012 0.000 1.064 347 I HN 0.119 nan 8.210 nan 0.000 0.414 348 L N 0.824 121.683 121.223 -0.608 0.000 2.131 348 L HA -0.130 4.212 4.340 0.003 0.000 0.206 348 L C 2.313 179.108 176.870 -0.126 0.000 1.087 348 L CA 1.624 56.141 54.840 -0.538 0.000 0.767 348 L CB -0.659 40.731 42.059 -1.114 0.000 0.917 348 L HN 0.199 nan 8.230 nan 0.000 0.441 349 E N -0.062 120.033 120.200 -0.176 0.000 2.113 349 E HA -0.288 4.064 4.350 0.003 0.000 0.210 349 E C -0.562 176.019 176.600 -0.033 0.000 1.040 349 E CA 2.406 58.758 56.400 -0.081 0.000 0.847 349 E CB -0.954 28.692 29.700 -0.090 0.000 0.755 349 E HN 0.394 nan 8.360 nan 0.000 0.459 350 P HA -0.150 nan 4.420 nan 0.000 0.221 350 P C 0.266 177.413 177.300 -0.255 0.000 1.145 350 P CA 1.292 64.268 63.100 -0.207 0.000 0.795 350 P CB -0.105 31.385 31.700 -0.350 0.000 0.775 351 Y N -3.051 117.251 120.300 0.003 0.000 2.510 351 Y HA 0.131 4.683 4.550 0.003 0.000 0.273 351 Y C 2.282 178.242 175.900 0.100 0.000 1.119 351 Y CA 0.156 58.286 58.100 0.051 0.000 1.286 351 Y CB -0.618 37.874 38.460 0.053 0.000 1.061 351 Y HN -0.158 nan 8.280 nan 0.000 0.542 352 M N 0.058 119.790 119.600 0.220 0.000 2.086 352 M HA -0.221 4.261 4.480 0.003 0.000 0.261 352 M C 2.114 178.619 176.300 0.342 0.000 1.067 352 M CA 1.724 57.194 55.300 0.283 0.000 1.116 352 M CB -0.348 32.356 32.600 0.172 0.000 1.348 352 M HN 0.116 nan 8.290 nan 0.000 0.407 353 Q N 0.240 120.153 119.800 0.189 0.000 2.002 353 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 353 Q C 1.855 177.914 176.000 0.098 0.000 0.988 353 Q CA 1.786 57.666 55.803 0.128 0.000 0.843 353 Q CB -0.840 27.938 28.738 0.066 0.000 0.908 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 D N 0.005 120.460 120.400 0.091 0.000 2.182 354 D HA -0.106 4.536 4.640 0.003 0.000 0.201 354 D C 2.029 178.384 176.300 0.093 0.000 0.986 354 D CA 0.721 54.762 54.000 0.068 0.000 0.847 354 D CB 0.077 40.915 40.800 0.063 0.000 0.942 354 D HN 0.052 nan 8.370 nan 0.000 0.467 355 V N 1.506 121.537 119.914 0.195 0.000 2.379 355 V HA -0.189 3.933 4.120 0.003 0.000 0.245 355 V C 2.603 178.830 176.094 0.222 0.000 1.044 355 V CA 1.608 64.096 62.300 0.312 0.000 1.036 355 V CB -0.680 31.418 31.823 0.458 0.000 0.664 355 V HN 0.163 nan 8.190 nan 0.000 0.453 356 A N 0.603 123.433 122.820 0.017 0.000 1.940 356 A HA -0.231 4.091 4.320 0.003 0.000 0.219 356 A C 2.048 179.615 177.584 -0.028 0.000 1.176 356 A CA 2.100 54.027 52.037 -0.184 0.000 0.631 356 A CB -0.604 18.179 19.000 -0.362 0.000 0.814 356 A HN 0.613 nan 8.150 nan 0.000 0.446 357 N N -0.319 118.365 118.700 -0.025 0.000 2.171 357 N HA -0.112 4.630 4.740 0.003 0.000 0.184 357 N C 1.656 177.101 175.510 -0.108 0.000 1.021 357 N CA 1.525 54.547 53.050 -0.045 0.000 0.854 357 N CB -0.362 38.102 38.487 -0.038 0.000 0.994 357 N HN 0.646 nan 8.380 nan 0.000 0.426 358 K N -0.055 120.238 120.400 -0.179 0.000 2.097 358 K HA -0.069 4.253 4.320 0.003 0.000 0.205 358 K C 0.752 177.000 176.600 -0.586 0.000 1.050 358 K CA 1.148 57.189 56.287 -0.411 0.000 0.938 358 K CB 0.000 32.158 32.500 -0.571 0.000 0.718 358 K HN 0.228 nan 8.250 nan 0.000 0.442 359 Y N -0.317 119.879 120.300 -0.172 0.000 2.485 359 Y HA 0.066 4.618 4.550 0.003 0.000 0.260 359 Y C 1.253 176.851 175.900 -0.504 0.000 1.173 359 Y CA -0.210 57.648 58.100 -0.403 0.000 1.252 359 Y CB 0.299 38.399 38.460 -0.601 0.000 1.123 359 Y HN 0.196 nan 8.280 nan 0.000 0.524 360 D N 0.122 120.472 120.400 -0.083 0.000 2.116 360 D HA -0.202 4.440 4.640 0.003 0.000 0.193 360 D C 2.037 178.381 176.300 0.074 0.000 0.998 360 D CA 2.170 56.218 54.000 0.080 0.000 0.836 360 D CB 0.209 41.044 40.800 0.059 0.000 0.951 360 D HN 0.116 nan 8.370 nan 0.000 0.449 361 S N -0.461 115.241 115.700 0.003 0.000 2.368 361 S HA -0.115 4.357 4.470 0.003 0.000 0.224 361 S C 1.934 176.575 174.600 0.067 0.000 1.029 361 S CA 0.653 58.867 58.200 0.024 0.000 0.988 361 S CB -0.412 62.773 63.200 -0.025 0.000 0.838 361 S HN 0.373 nan 8.310 nan 0.000 0.462 362 L N 0.305 121.542 121.223 0.024 0.000 2.012 362 L HA -0.178 4.164 4.340 0.003 0.000 0.210 362 L C 2.076 179.070 176.870 0.206 0.000 1.073 362 L CA 1.606 56.499 54.840 0.088 0.000 0.748 362 L CB -0.377 41.715 42.059 0.056 0.000 0.891 362 L HN 0.375 nan 8.230 nan 0.000 0.431 363 Y N -0.223 120.189 120.300 0.187 0.000 2.114 363 Y HA -0.282 4.270 4.550 0.003 0.000 0.284 363 Y C 2.835 178.832 175.900 0.161 0.000 1.143 363 Y CA 1.208 59.393 58.100 0.143 0.000 1.135 363 Y CB -0.270 38.242 38.460 0.087 0.000 0.980 363 Y HN 0.103 nan 8.280 nan 0.000 0.499 364 R N -0.091 120.598 120.500 0.315 0.000 2.117 364 R HA -0.175 4.167 4.340 0.003 0.000 0.243 364 R C 2.513 178.991 176.300 0.297 0.000 1.143 364 R CA 1.198 57.445 56.100 0.245 0.000 0.968 364 R CB -0.791 29.611 30.300 0.170 0.000 0.863 364 R HN 0.433 nan 8.270 nan 0.000 0.444 365 G N 0.328 109.327 108.800 0.331 0.000 2.471 365 G HA2 -0.162 3.800 3.960 0.003 0.000 0.219 365 G HA3 -0.162 3.800 3.960 0.003 0.000 0.219 365 G C 1.351 176.568 174.900 0.528 0.000 1.125 365 G CA 0.402 45.783 45.100 0.470 0.000 0.775 365 G HN 0.197 nan 8.290 nan 0.000 0.548 366 I N 0.417 121.252 120.570 0.441 0.000 2.628 366 I HA 0.151 4.323 4.170 0.003 0.000 0.255 366 I C 1.454 177.777 176.117 0.344 0.000 1.119 366 I CA -0.214 61.346 61.300 0.433 0.000 1.448 366 I CB -0.156 38.039 38.000 0.324 0.000 1.133 366 I HN 0.037 nan 8.210 nan 0.000 0.438 367 I N 0.000 120.733 120.570 0.272 0.000 2.984 367 I HA 0.000 4.172 4.170 0.003 0.000 0.288 367 I CA 0.000 61.419 61.300 0.199 0.000 1.566 367 I CB 0.000 38.101 38.000 0.169 0.000 1.214 367 I HN 0.000 nan 8.210 nan 0.000 0.494