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 1bko_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.930 174.700 0.383 0.000 1.109 2 T CA 0.000 62.286 62.100 0.311 0.000 1.349 2 T CB 0.000 69.149 68.868 0.469 0.000 0.612 3 Q N 0.434 120.405 119.800 0.285 0.000 2.248 3 Q HA -0.070 4.268 4.340 -0.003 0.000 0.208 3 Q C 1.317 177.583 176.000 0.444 0.000 0.984 3 Q CA 1.991 57.968 55.803 0.291 0.000 0.875 3 Q CB -0.430 28.432 28.738 0.206 0.000 0.910 3 Q HN 0.965 nan 8.270 nan 0.000 0.433 4 F N -1.177 118.982 119.950 0.349 0.000 2.571 4 F HA -0.393 4.134 4.527 -0.001 0.000 0.515 4 F C 0.364 176.326 175.800 0.270 0.000 0.532 4 F CA 1.826 60.078 58.000 0.420 0.000 1.158 4 F CB -1.252 37.929 39.000 0.302 0.000 1.848 4 F HN 0.189 nan 8.300 nan 0.000 0.266 5 D N 0.403 120.871 120.400 0.113 0.000 2.144 5 D HA -0.024 4.614 4.640 -0.003 0.000 0.207 5 D C 1.849 178.180 176.300 0.053 0.000 0.970 5 D CA 1.528 55.547 54.000 0.032 0.000 0.853 5 D CB -0.209 40.669 40.800 0.130 0.000 1.007 5 D HN 0.258 nan 8.370 nan 0.000 0.469 6 K N 0.613 121.065 120.400 0.086 0.000 2.107 6 K HA -0.189 4.130 4.320 -0.003 0.000 0.211 6 K C 2.088 178.706 176.600 0.030 0.000 1.049 6 K CA 1.387 57.711 56.287 0.062 0.000 0.927 6 K CB -0.143 32.400 32.500 0.070 0.000 0.714 6 K HN 0.251 nan 8.250 nan 0.000 0.452 7 Q N -1.686 118.126 119.800 0.020 0.000 2.089 7 Q HA -0.095 4.243 4.340 -0.003 0.000 0.195 7 Q C 1.934 177.914 176.000 -0.033 0.000 0.963 7 Q CA 1.155 56.948 55.803 -0.017 0.000 0.834 7 Q CB -0.259 28.460 28.738 -0.031 0.000 0.906 7 Q HN 0.355 nan 8.270 nan 0.000 0.452 8 Y N 2.347 122.481 120.300 -0.275 0.000 2.053 8 Y HA -0.322 4.228 4.550 0.001 0.000 0.277 8 Y C 1.654 177.467 175.900 -0.144 0.000 1.159 8 Y CA 2.139 60.050 58.100 -0.314 0.000 1.125 8 Y CB -0.440 37.651 38.460 -0.615 0.000 0.969 8 Y HN 0.137 nan 8.280 nan 0.000 0.492 9 N N -0.750 117.961 118.700 0.019 0.000 2.137 9 N HA -0.226 4.513 4.740 -0.003 0.000 0.190 9 N C 1.886 177.349 175.510 -0.078 0.000 1.017 9 N CA 1.310 54.343 53.050 -0.028 0.000 0.859 9 N CB -0.244 38.276 38.487 0.055 0.000 1.002 9 N HN 0.287 nan 8.380 nan 0.000 0.428 10 S N 0.952 116.616 115.700 -0.060 0.000 2.356 10 S HA -0.073 4.395 4.470 -0.003 0.000 0.223 10 S C 1.978 176.529 174.600 -0.082 0.000 1.032 10 S CA 0.866 59.034 58.200 -0.054 0.000 1.005 10 S CB -0.197 62.980 63.200 -0.038 0.000 0.867 10 S HN 0.253 nan 8.310 nan 0.000 0.449 11 I N 1.446 121.944 120.570 -0.119 0.000 2.286 11 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 11 I C 1.940 177.962 176.117 -0.159 0.000 1.115 11 I CA 0.837 62.059 61.300 -0.129 0.000 1.392 11 I CB -0.415 37.502 38.000 -0.139 0.000 1.065 11 I HN 0.247 nan 8.210 nan 0.000 0.418 12 I N 0.880 121.307 120.570 -0.239 0.000 2.163 12 I HA -0.262 3.907 4.170 -0.003 0.000 0.240 12 I C 2.494 178.555 176.117 -0.093 0.000 1.081 12 I CA 1.559 62.738 61.300 -0.202 0.000 1.353 12 I CB -1.192 36.647 38.000 -0.268 0.000 1.054 12 I HN 0.272 nan 8.210 nan 0.000 0.407 13 K N 0.688 121.045 120.400 -0.073 0.000 2.281 13 K HA -0.251 4.067 4.320 -0.003 0.000 0.203 13 K C 1.608 178.190 176.600 -0.029 0.000 1.046 13 K CA 1.844 58.111 56.287 -0.033 0.000 0.938 13 K CB -0.019 32.467 32.500 -0.023 0.000 0.737 13 K HN 0.287 nan 8.250 nan 0.000 0.458 14 D N -0.231 120.144 120.400 -0.042 0.000 2.201 14 D HA 0.016 4.654 4.640 -0.003 0.000 0.209 14 D C 1.628 177.911 176.300 -0.029 0.000 0.961 14 D CA 0.554 54.534 54.000 -0.033 0.000 0.861 14 D CB 0.216 40.993 40.800 -0.038 0.000 0.997 14 D HN 0.155 nan 8.370 nan 0.000 0.486 15 I N 0.679 121.226 120.570 -0.039 0.000 2.700 15 I HA -0.154 4.014 4.170 -0.003 0.000 0.261 15 I C 1.745 177.854 176.117 -0.013 0.000 1.219 15 I CA 0.586 61.868 61.300 -0.029 0.000 1.463 15 I CB -0.105 37.871 38.000 -0.040 0.000 1.092 15 I HN 0.215 nan 8.210 nan 0.000 0.452 16 I N 0.597 121.162 120.570 -0.009 0.000 2.585 16 I HA -0.143 4.026 4.170 -0.003 0.000 0.254 16 I C 1.855 177.975 176.117 0.005 0.000 1.129 16 I CA 0.887 62.191 61.300 0.006 0.000 1.455 16 I CB -0.220 37.788 38.000 0.014 0.000 1.111 16 I HN 0.265 nan 8.210 nan 0.000 0.433 17 N N 0.683 119.382 118.700 -0.002 0.000 2.402 17 N HA -0.005 4.734 4.740 -0.003 0.000 0.174 17 N C 0.884 176.391 175.510 -0.004 0.000 1.027 17 N CA 0.797 53.846 53.050 -0.001 0.000 0.891 17 N CB -0.094 38.391 38.487 -0.002 0.000 1.016 17 N HN 0.365 nan 8.380 nan 0.000 0.439 18 N N -0.004 118.691 118.700 -0.008 0.000 2.170 18 N HA 0.091 4.830 4.740 -0.003 0.000 0.222 18 N C 0.469 175.973 175.510 -0.011 0.000 1.218 18 N CA -0.044 53.000 53.050 -0.010 0.000 0.889 18 N CB 1.313 39.793 38.487 -0.012 0.000 1.083 18 N HN 0.009 nan 8.380 nan 0.000 0.520 19 G N 1.398 110.191 108.800 -0.011 0.000 2.334 19 G HA2 0.262 4.220 3.960 -0.003 0.000 0.261 19 G HA3 0.262 4.220 3.960 -0.003 0.000 0.261 19 G C 0.221 175.112 174.900 -0.014 0.000 1.257 19 G CA -0.208 44.884 45.100 -0.013 0.000 0.935 19 G HN 0.168 nan 8.290 nan 0.000 0.480 20 I N 2.213 122.773 120.570 -0.016 0.000 2.556 20 I HA 0.095 4.264 4.170 -0.003 0.000 0.284 20 I C 1.224 177.326 176.117 -0.026 0.000 1.114 20 I CA 0.030 61.322 61.300 -0.014 0.000 1.418 20 I CB 1.063 39.057 38.000 -0.011 0.000 1.394 20 I HN 0.589 nan 8.210 nan 0.000 0.552 21 S N 4.385 120.069 115.700 -0.028 0.000 2.713 21 S HA 0.308 4.777 4.470 -0.003 0.000 0.283 21 S C 0.024 174.597 174.600 -0.045 0.000 1.161 21 S CA -0.637 57.524 58.200 -0.065 0.000 0.999 21 S CB 1.660 64.809 63.200 -0.085 0.000 1.039 21 S HN 0.782 nan 8.310 nan 0.000 0.548 22 D N -1.028 119.298 120.400 -0.125 0.000 2.692 22 D HA 0.161 4.800 4.640 -0.003 0.000 0.290 22 D C 0.281 176.513 176.300 -0.113 0.000 1.455 22 D CA -0.166 53.861 54.000 0.044 0.000 0.796 22 D CB 0.041 40.887 40.800 0.076 0.000 1.131 22 D HN 0.462 nan 8.370 nan 0.000 0.467 23 E N 1.994 121.940 120.200 -0.423 0.000 2.070 23 E HA -0.259 4.089 4.350 -0.003 0.000 0.197 23 E C 1.871 178.444 176.600 -0.044 0.000 1.004 23 E CA 2.185 58.326 56.400 -0.432 0.000 0.805 23 E CB -0.175 29.391 29.700 -0.224 0.000 0.744 23 E HN 0.645 nan 8.360 nan 0.000 0.451 24 E N -0.369 119.732 120.200 -0.165 0.000 2.233 24 E HA -0.201 4.148 4.350 -0.003 0.000 0.199 24 E C 0.030 176.361 176.600 -0.449 0.000 1.004 24 E CA 0.701 56.886 56.400 -0.359 0.000 0.819 24 E CB -0.408 28.937 29.700 -0.592 0.000 0.738 24 E HN 0.184 nan 8.360 nan 0.000 0.478 25 F N 1.669 121.637 119.950 0.031 0.000 2.440 25 F HA 0.278 4.804 4.527 -0.002 0.000 0.328 25 F C 0.948 176.806 175.800 0.097 0.000 1.070 25 F CA -1.049 56.977 58.000 0.044 0.000 1.011 25 F CB 0.963 39.971 39.000 0.013 0.000 1.226 25 F HN -0.065 nan 8.300 nan 0.000 0.491 26 D N -1.249 119.295 120.400 0.241 0.000 2.707 26 D HA 0.561 5.200 4.640 -0.003 0.000 0.223 26 D C -0.405 175.943 176.300 0.080 0.000 1.208 26 D CA -0.457 53.618 54.000 0.124 0.000 1.081 26 D CB 0.663 41.502 40.800 0.066 0.000 1.216 26 D HN 0.365 nan 8.370 nan 0.000 0.633 27 V N -1.608 118.324 119.914 0.030 0.000 3.692 27 V HA 0.131 4.250 4.120 -0.003 0.000 0.526 27 V C 1.293 177.377 176.094 -0.016 0.000 0.682 27 V CA 2.831 65.135 62.300 0.008 0.000 2.085 27 V CB -2.031 29.803 31.823 0.019 0.000 2.493 27 V HN 1.487 nan 8.190 nan 0.000 0.516 28 R N 0.635 121.120 120.500 -0.025 0.000 3.974 28 R HA -0.220 4.119 4.340 -0.003 0.000 0.376 28 R C 1.062 177.320 176.300 -0.069 0.000 0.241 28 R CA 2.665 58.742 56.100 -0.037 0.000 1.218 28 R CB -2.805 27.478 30.300 -0.029 0.000 1.032 28 R HN 2.735 nan 8.270 nan 0.000 0.547 29 T N 1.200 115.707 114.554 -0.078 0.000 2.517 29 T HA 0.301 4.649 4.350 -0.003 0.000 0.229 29 T C 0.374 174.926 174.700 -0.247 0.000 1.039 29 T CA 1.128 63.146 62.100 -0.137 0.000 1.186 29 T CB -0.723 68.112 68.868 -0.055 0.000 1.016 29 T HN 1.475 nan 8.240 nan 0.000 0.475 30 K N 1.734 121.954 120.400 -0.300 0.000 2.542 30 K HA 0.471 4.789 4.320 -0.003 0.000 0.259 30 K C -0.911 175.501 176.600 -0.314 0.000 0.932 30 K CA -1.362 54.729 56.287 -0.326 0.000 0.820 30 K CB 1.310 33.725 32.500 -0.141 0.000 1.345 30 K HN 0.520 nan 8.250 nan 0.000 0.432 31 W N 1.626 122.923 121.300 -0.006 0.000 1.741 31 W HA 0.088 4.746 4.660 -0.004 0.000 0.363 31 W C 0.870 177.379 176.519 -0.016 0.000 1.564 31 W CA 0.011 57.353 57.345 -0.006 0.000 1.688 31 W CB 0.171 29.638 29.460 0.013 0.000 1.382 31 W HN 0.694 nan 8.180 nan 0.000 0.725 32 D N -1.248 119.320 120.400 0.281 0.000 2.470 32 D HA -0.078 4.561 4.640 -0.003 0.000 0.238 32 D C 2.195 178.561 176.300 0.110 0.000 1.054 32 D CA 0.929 55.008 54.000 0.131 0.000 0.896 32 D CB -0.371 40.480 40.800 0.084 0.000 1.118 32 D HN 0.241 nan 8.370 nan 0.000 0.497 33 S N 0.799 116.574 115.700 0.126 0.000 2.420 33 S HA -0.207 4.261 4.470 -0.003 0.000 0.237 33 S C 1.186 175.816 174.600 0.049 0.000 1.023 33 S CA 1.833 60.062 58.200 0.049 0.000 0.991 33 S CB -0.264 62.923 63.200 -0.021 0.000 0.792 33 S HN 0.449 nan 8.310 nan 0.000 0.488 34 D N -1.882 118.580 120.400 0.102 0.000 2.410 34 D HA 0.312 4.950 4.640 -0.003 0.000 0.275 34 D C 0.932 177.290 176.300 0.097 0.000 1.152 34 D CA 0.140 54.191 54.000 0.085 0.000 0.825 34 D CB -0.531 40.319 40.800 0.083 0.000 1.312 34 D HN 0.387 nan 8.370 nan 0.000 0.532 35 G N -0.035 108.842 108.800 0.128 0.000 2.350 35 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.298 35 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.298 35 G C 0.063 174.997 174.900 0.056 0.000 1.037 35 G CA 0.794 45.943 45.100 0.081 0.000 1.074 35 G HN 0.647 nan 8.290 nan 0.000 0.511 36 T N -0.502 114.100 114.554 0.080 0.000 2.830 36 T HA 0.566 4.914 4.350 -0.003 0.000 0.322 36 T C -2.862 171.835 174.700 -0.006 0.000 1.501 36 T CA -0.343 61.774 62.100 0.029 0.000 1.036 36 T CB 1.856 70.751 68.868 0.044 0.000 1.379 36 T HN 0.062 nan 8.240 nan 0.000 0.493 37 P HA -0.065 nan 4.420 nan 0.000 0.229 37 P C -1.382 175.740 177.300 -0.297 0.000 1.028 37 P CA 0.657 63.631 63.100 -0.210 0.000 0.829 37 P CB -0.464 31.135 31.700 -0.168 0.000 0.734 38 A N 3.609 126.147 122.820 -0.469 0.000 2.763 38 A HA 0.507 4.826 4.320 -0.003 0.000 0.325 38 A C 0.017 177.424 177.584 -0.294 0.000 1.209 38 A CA -0.610 51.063 52.037 -0.607 0.000 0.764 38 A CB 0.211 18.167 19.000 -1.740 0.000 1.120 38 A HN 0.585 nan 8.150 nan 0.000 0.463 39 H N -0.063 118.977 119.070 -0.050 0.000 2.580 39 H HA 0.843 5.397 4.556 -0.003 0.000 0.324 39 H C 0.757 175.966 175.328 -0.198 0.000 1.436 39 H CA -0.370 55.613 56.048 -0.108 0.000 1.464 39 H CB -0.378 29.349 29.762 -0.058 0.000 1.752 39 H HN 0.404 nan 8.280 nan 0.000 0.726 40 T N -2.201 112.235 114.554 -0.195 0.000 2.855 40 T HA 0.645 4.994 4.350 -0.003 0.000 0.275 40 T C -0.232 174.365 174.700 -0.171 0.000 1.022 40 T CA -1.049 60.834 62.100 -0.360 0.000 0.977 40 T CB 0.506 68.997 68.868 -0.627 0.000 1.559 40 T HN 0.415 nan 8.240 nan 0.000 0.600 41 L N 1.484 122.626 121.223 -0.135 0.000 2.617 41 L HA 0.397 4.736 4.340 -0.003 0.000 0.259 41 L C -0.537 176.313 176.870 -0.033 0.000 0.995 41 L CA -0.557 54.245 54.840 -0.063 0.000 0.899 41 L CB 1.764 43.806 42.059 -0.028 0.000 1.181 41 L HN 0.886 nan 8.230 nan 0.000 0.437 42 S N 1.418 117.102 115.700 -0.027 0.000 2.730 42 S HA 0.886 5.355 4.470 -0.003 0.000 0.284 42 S C -0.254 174.338 174.600 -0.015 0.000 1.153 42 S CA -0.810 57.390 58.200 -0.001 0.000 0.995 42 S CB 2.382 65.589 63.200 0.011 0.000 1.058 42 S HN 0.343 nan 8.310 nan 0.000 0.552 43 V N -1.835 118.070 119.914 -0.015 0.000 2.969 43 V HA 0.630 4.749 4.120 -0.003 0.000 0.304 43 V C -1.097 174.984 176.094 -0.022 0.000 1.192 43 V CA -1.046 61.241 62.300 -0.021 0.000 0.962 43 V CB 0.925 32.733 31.823 -0.025 0.000 1.045 43 V HN 0.901 nan 8.190 nan 0.000 0.428 44 I N 1.228 121.783 120.570 -0.025 0.000 2.525 44 I HA 0.657 4.826 4.170 -0.003 0.000 0.301 44 I C 0.849 176.948 176.117 -0.030 0.000 0.992 44 I CA -0.731 60.552 61.300 -0.028 0.000 1.162 44 I CB 1.672 39.653 38.000 -0.033 0.000 1.332 44 I HN 0.929 nan 8.210 nan 0.000 0.458 45 S N 2.178 117.858 115.700 -0.033 0.000 3.766 45 S HA -0.139 4.329 4.470 -0.003 0.000 0.416 45 S C -0.379 174.203 174.600 -0.031 0.000 0.902 45 S CA 0.458 58.636 58.200 -0.037 0.000 1.283 45 S CB -0.955 62.222 63.200 -0.038 0.000 0.891 45 S HN 0.559 nan 8.310 nan 0.000 0.556 46 K N 2.071 122.457 120.400 -0.022 0.000 2.206 46 K HA 0.596 4.914 4.320 -0.003 0.000 0.264 46 K C -0.097 176.505 176.600 0.003 0.000 0.967 46 K CA -0.394 55.887 56.287 -0.009 0.000 0.844 46 K CB 1.346 33.846 32.500 0.001 0.000 1.099 46 K HN 0.509 nan 8.250 nan 0.000 0.441 47 Q N 3.906 123.705 119.800 -0.002 0.000 2.372 47 Q HA 0.526 4.864 4.340 -0.003 0.000 0.273 47 Q C -1.246 174.754 176.000 -0.000 0.000 1.078 47 Q CA -0.668 55.136 55.803 0.002 0.000 0.806 47 Q CB 1.511 30.227 28.738 -0.036 0.000 1.332 47 Q HN 0.587 nan 8.270 nan 0.000 0.435 48 M N 2.952 122.569 119.600 0.028 0.000 2.602 48 M HA 0.639 5.118 4.480 -0.003 0.000 0.312 48 M C -1.105 175.090 176.300 -0.175 0.000 1.181 48 M CA -0.795 54.461 55.300 -0.074 0.000 0.910 48 M CB 2.675 35.301 32.600 0.044 0.000 1.723 48 M HN 0.595 nan 8.290 nan 0.000 0.459 49 R N 1.071 121.316 120.500 -0.425 0.000 2.535 49 R HA 0.748 5.087 4.340 -0.003 0.000 0.274 49 R C -2.095 173.926 176.300 -0.465 0.000 1.090 49 R CA -0.685 55.230 56.100 -0.307 0.000 0.930 49 R CB 1.112 31.348 30.300 -0.107 0.000 1.223 49 R HN 0.435 nan 8.270 nan 0.000 0.441 50 F N 1.228 121.260 119.950 0.137 0.000 2.532 50 F HA 0.281 4.808 4.527 0.001 0.000 0.321 50 F C 0.680 176.571 175.800 0.152 0.000 1.089 50 F CA -1.268 56.825 58.000 0.156 0.000 0.926 50 F CB 1.710 40.827 39.000 0.195 0.000 1.168 50 F HN 0.684 nan 8.300 nan 0.000 0.459 51 D N -0.665 119.906 120.400 0.285 0.000 2.349 51 D HA -0.017 4.622 4.640 -0.003 0.000 0.224 51 D C 0.114 176.515 176.300 0.169 0.000 1.029 51 D CA 0.244 54.361 54.000 0.196 0.000 0.879 51 D CB -0.399 40.482 40.800 0.135 0.000 0.906 51 D HN 0.499 nan 8.370 nan 0.000 0.528 52 N N -0.838 117.981 118.700 0.199 0.000 2.800 52 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 52 N C 0.888 176.433 175.510 0.058 0.000 1.078 52 N CA 0.899 54.004 53.050 0.090 0.000 0.804 52 N CB -1.863 36.645 38.487 0.035 0.000 1.135 52 N HN 0.237 nan 8.380 nan 0.000 0.565 53 S N -0.584 115.172 115.700 0.093 0.000 2.353 53 S HA -0.082 4.386 4.470 -0.003 0.000 0.222 53 S C 0.738 175.368 174.600 0.050 0.000 1.035 53 S CA 1.307 59.550 58.200 0.071 0.000 1.025 53 S CB 0.258 63.512 63.200 0.091 0.000 0.902 53 S HN 0.500 nan 8.310 nan 0.000 0.440 54 E N -0.526 119.712 120.200 0.064 0.000 2.518 54 E HA 0.510 4.858 4.350 -0.003 0.000 0.248 54 E C -1.182 175.400 176.600 -0.030 0.000 1.028 54 E CA -0.881 55.539 56.400 0.033 0.000 0.922 54 E CB 1.275 31.019 29.700 0.073 0.000 1.299 54 E HN 0.033 nan 8.360 nan 0.000 0.457 55 V N 2.516 122.386 119.914 -0.074 0.000 2.427 55 V HA 0.264 4.382 4.120 -0.003 0.000 0.286 55 V C -2.242 173.724 176.094 -0.214 0.000 1.034 55 V CA -1.813 60.380 62.300 -0.178 0.000 0.893 55 V CB 1.284 33.000 31.823 -0.177 0.000 0.982 55 V HN 0.528 nan 8.190 nan 0.000 0.452 56 P HA 0.429 nan 4.420 nan 0.000 0.276 56 P C -0.662 176.369 177.300 -0.447 0.000 1.264 56 P CA 0.301 63.023 63.100 -0.629 0.000 0.769 56 P CB 1.102 32.058 31.700 -1.240 0.000 0.840 57 I N 2.808 123.207 120.570 -0.285 0.000 2.763 57 I HA 0.151 4.319 4.170 -0.003 0.000 0.292 57 I C -1.388 174.847 176.117 0.197 0.000 1.610 57 I CA -1.106 60.094 61.300 -0.167 0.000 1.002 57 I CB 1.992 39.900 38.000 -0.153 0.000 1.416 57 I HN -0.011 nan 8.210 nan 0.000 0.479 58 L N 4.315 125.689 121.223 0.252 0.000 2.436 58 L HA 0.443 4.781 4.340 -0.003 0.000 0.265 58 L C 1.215 178.275 176.870 0.316 0.000 1.168 58 L CA 0.863 55.892 54.840 0.316 0.000 0.815 58 L CB 1.139 43.310 42.059 0.186 0.000 1.109 58 L HN 0.846 nan 8.230 nan 0.000 0.462 59 T N -4.370 110.369 114.554 0.309 0.000 2.954 59 T HA -0.015 4.334 4.350 -0.003 0.000 0.252 59 T C 1.219 176.134 174.700 0.358 0.000 0.983 59 T CA 0.494 62.825 62.100 0.384 0.000 0.941 59 T CB -0.156 69.038 68.868 0.543 0.000 1.141 59 T HN 0.592 nan 8.240 nan 0.000 0.500 60 T N -0.676 114.046 114.554 0.280 0.000 3.118 60 T HA 0.258 4.607 4.350 -0.003 0.000 0.260 60 T C 0.493 175.298 174.700 0.175 0.000 1.139 60 T CA 0.112 62.364 62.100 0.252 0.000 1.085 60 T CB 0.044 69.039 68.868 0.211 0.000 0.934 60 T HN 0.422 nan 8.240 nan 0.000 0.518 61 K N 0.667 121.132 120.400 0.108 0.000 2.536 61 K HA 0.331 4.650 4.320 -0.003 0.000 0.269 61 K C -1.626 174.899 176.600 -0.125 0.000 0.965 61 K CA -0.825 55.486 56.287 0.039 0.000 0.860 61 K CB 2.241 34.814 32.500 0.121 0.000 1.423 61 K HN 0.072 nan 8.250 nan 0.000 0.438 62 K N 3.029 123.273 120.400 -0.259 0.000 2.285 62 K HA 0.203 4.521 4.320 -0.003 0.000 0.286 62 K C -0.994 175.538 176.600 -0.114 0.000 1.072 62 K CA -0.432 55.573 56.287 -0.471 0.000 0.913 62 K CB 0.894 33.056 32.500 -0.565 0.000 1.067 62 K HN 0.274 nan 8.250 nan 0.000 0.479 63 V N 3.864 123.789 119.914 0.017 0.000 2.432 63 V HA 0.209 4.328 4.120 -0.003 0.000 0.275 63 V C 0.589 176.744 176.094 0.100 0.000 1.043 63 V CA -0.664 61.683 62.300 0.078 0.000 0.925 63 V CB 1.090 32.918 31.823 0.008 0.000 0.985 63 V HN 0.901 nan 8.190 nan 0.000 0.466 64 A N 6.945 129.819 122.820 0.090 0.000 3.051 64 A HA 0.076 4.394 4.320 -0.003 0.000 0.257 64 A C 1.350 178.887 177.584 -0.078 0.000 1.785 64 A CA -0.339 51.698 52.037 0.001 0.000 1.420 64 A CB -0.709 18.335 19.000 0.074 0.000 1.063 64 A HN 1.087 nan 8.150 nan 0.000 0.630 65 W N 0.775 121.951 121.300 -0.207 0.000 2.304 65 W HA -0.234 4.400 4.660 -0.044 0.000 0.315 65 W C 1.157 177.589 176.519 -0.145 0.000 1.233 65 W CA 1.471 58.572 57.345 -0.406 0.000 1.261 65 W CB -0.698 28.297 29.460 -0.776 0.000 1.150 65 W HN 0.432 nan 8.180 nan 0.000 0.494 66 K N 0.801 120.573 120.400 -1.046 0.000 2.173 66 K HA -0.158 4.161 4.320 -0.003 0.000 0.207 66 K C 1.844 178.235 176.600 -0.348 0.000 1.046 66 K CA 2.268 57.944 56.287 -1.019 0.000 0.929 66 K CB -0.491 31.245 32.500 -1.273 0.000 0.720 66 K HN 0.239 nan 8.250 nan 0.000 0.453 67 T N -0.290 114.141 114.554 -0.204 0.000 3.051 67 T HA 0.121 4.469 4.350 -0.003 0.000 0.255 67 T C 1.761 176.496 174.700 0.059 0.000 1.085 67 T CA 0.618 62.710 62.100 -0.015 0.000 1.109 67 T CB 0.188 69.118 68.868 0.103 0.000 0.921 67 T HN 0.236 nan 8.240 nan 0.000 0.488 68 A N 1.916 124.662 122.820 -0.123 0.000 1.877 68 A HA -0.013 4.305 4.320 -0.003 0.000 0.216 68 A C 2.195 179.681 177.584 -0.164 0.000 1.186 68 A CA 1.176 52.932 52.037 -0.469 0.000 0.620 68 A CB -0.789 17.814 19.000 -0.661 0.000 0.822 68 A HN 0.481 nan 8.150 nan 0.000 0.443 69 I N -0.147 120.351 120.570 -0.120 0.000 2.127 69 I HA -0.328 3.841 4.170 -0.003 0.000 0.241 69 I C 2.436 178.466 176.117 -0.145 0.000 1.075 69 I CA 1.933 63.108 61.300 -0.207 0.000 1.334 69 I CB -0.402 37.399 38.000 -0.331 0.000 1.040 69 I HN 0.332 nan 8.210 nan 0.000 0.405 70 K N 0.462 120.808 120.400 -0.090 0.000 2.074 70 K HA -0.275 4.043 4.320 -0.003 0.000 0.209 70 K C 2.037 178.644 176.600 0.012 0.000 1.048 70 K CA 1.803 58.063 56.287 -0.046 0.000 0.926 70 K CB -0.329 32.142 32.500 -0.050 0.000 0.713 70 K HN 0.420 nan 8.250 nan 0.000 0.444 71 E N 1.176 121.410 120.200 0.058 0.000 2.028 71 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 71 E C 2.110 178.813 176.600 0.172 0.000 0.988 71 E CA 0.793 57.268 56.400 0.126 0.000 0.799 71 E CB -0.029 29.839 29.700 0.280 0.000 0.755 71 E HN 0.153 nan 8.360 nan 0.000 0.447 72 L N 1.043 122.332 121.223 0.111 0.000 1.978 72 L HA -0.243 4.095 4.340 -0.003 0.000 0.218 72 L C 2.304 179.244 176.870 0.117 0.000 1.075 72 L CA 1.642 56.537 54.840 0.091 0.000 0.767 72 L CB -0.911 41.073 42.059 -0.126 0.000 0.890 72 L HN 0.230 nan 8.230 nan 0.000 0.434 73 L N -0.956 120.274 121.223 0.012 0.000 1.991 73 L HA -0.292 4.047 4.340 -0.003 0.000 0.221 73 L C 2.323 179.248 176.870 0.092 0.000 1.079 73 L CA 2.499 57.340 54.840 0.002 0.000 0.778 73 L CB -1.625 40.414 42.059 -0.034 0.000 0.893 73 L HN 0.720 nan 8.230 nan 0.000 0.437 74 W N 0.152 121.403 121.300 -0.082 0.000 2.308 74 W HA -0.258 4.400 4.660 -0.004 0.000 0.301 74 W C 2.341 178.815 176.519 -0.075 0.000 1.220 74 W CA 2.143 59.426 57.345 -0.104 0.000 1.240 74 W CB -0.277 29.071 29.460 -0.187 0.000 1.142 74 W HN 0.219 nan 8.180 nan 0.000 0.521 75 I N -1.907 118.579 120.570 -0.140 0.000 2.385 75 I HA -0.152 4.016 4.170 -0.003 0.000 0.244 75 I C 1.987 178.012 176.117 -0.153 0.000 1.089 75 I CA 1.193 62.309 61.300 -0.307 0.000 1.410 75 I CB -0.958 36.950 38.000 -0.154 0.000 1.117 75 I HN -0.085 nan 8.210 nan 0.000 0.429 76 W N 1.022 122.277 121.300 -0.075 0.000 2.488 76 W HA -0.033 4.627 4.660 -0.001 0.000 0.304 76 W C 2.770 179.283 176.519 -0.010 0.000 1.175 76 W CA 0.789 58.146 57.345 0.019 0.000 1.365 76 W CB -0.511 29.026 29.460 0.128 0.000 1.131 76 W HN 0.081 nan 8.180 nan 0.000 0.520 77 Q N 0.213 120.059 119.800 0.077 0.000 2.096 77 Q HA -0.106 4.233 4.340 -0.003 0.000 0.197 77 Q C 1.950 177.791 176.000 -0.265 0.000 0.964 77 Q CA 1.411 57.030 55.803 -0.306 0.000 0.838 77 Q CB -0.245 28.247 28.738 -0.409 0.000 0.906 77 Q HN 0.286 nan 8.270 nan 0.000 0.444 78 L N 0.005 121.158 121.223 -0.116 0.000 2.249 78 L HA 0.063 4.402 4.340 -0.003 0.000 0.207 78 L C 0.445 177.257 176.870 -0.097 0.000 1.090 78 L CA 0.458 55.258 54.840 -0.067 0.000 0.802 78 L CB -0.102 41.970 42.059 0.023 0.000 0.947 78 L HN 0.156 nan 8.230 nan 0.000 0.453 79 K N 0.619 120.915 120.400 -0.172 0.000 3.150 79 K HA -0.159 4.159 4.320 -0.003 0.000 0.267 79 K C 0.043 176.513 176.600 -0.217 0.000 1.028 79 K CA 0.256 56.419 56.287 -0.206 0.000 0.753 79 K CB -1.624 30.804 32.500 -0.119 0.000 1.288 79 K HN 0.240 nan 8.250 nan 0.000 0.473 80 S N 0.436 115.915 115.700 -0.369 0.000 2.568 80 S HA 0.450 4.918 4.470 -0.003 0.000 0.302 80 S C 0.727 175.068 174.600 -0.433 0.000 1.082 80 S CA -0.628 57.424 58.200 -0.245 0.000 1.009 80 S CB 0.934 64.129 63.200 -0.008 0.000 1.069 80 S HN 0.435 nan 8.310 nan 0.000 0.500 81 N N 1.740 120.414 118.700 -0.043 0.000 2.205 81 N HA 0.099 4.838 4.740 -0.003 0.000 0.201 81 N C -0.489 175.231 175.510 0.351 0.000 1.128 81 N CA -0.180 52.907 53.050 0.062 0.000 0.867 81 N CB -0.216 38.361 38.487 0.151 0.000 0.996 81 N HN 0.551 nan 8.380 nan 0.000 0.503 82 D N 0.592 121.233 120.400 0.403 0.000 2.295 82 D HA 0.109 4.748 4.640 -0.003 0.000 0.248 82 D C 1.565 178.114 176.300 0.415 0.000 1.154 82 D CA -0.509 53.714 54.000 0.372 0.000 0.857 82 D CB 1.667 42.611 40.800 0.240 0.000 1.117 82 D HN -0.032 nan 8.370 nan 0.000 0.468 83 V N 2.165 122.203 119.914 0.206 0.000 2.667 83 V HA -0.111 4.008 4.120 -0.003 0.000 0.252 83 V C 1.925 177.910 176.094 -0.181 0.000 1.065 83 V CA 1.476 63.703 62.300 -0.122 0.000 1.083 83 V CB -1.058 30.758 31.823 -0.011 0.000 0.692 83 V HN 0.559 nan 8.190 nan 0.000 0.468 84 N N 1.569 120.247 118.700 -0.036 0.000 2.137 84 N HA -0.220 4.518 4.740 -0.003 0.000 0.190 84 N C 1.459 176.916 175.510 -0.088 0.000 1.017 84 N CA 2.020 55.041 53.050 -0.047 0.000 0.859 84 N CB -0.372 38.124 38.487 0.016 0.000 1.002 84 N HN 0.601 nan 8.380 nan 0.000 0.428 85 D N -0.184 120.185 120.400 -0.051 0.000 2.117 85 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 85 D C 1.805 177.974 176.300 -0.218 0.000 0.987 85 D CA 0.617 54.595 54.000 -0.036 0.000 0.829 85 D CB -0.336 40.558 40.800 0.157 0.000 0.961 85 D HN 0.283 nan 8.370 nan 0.000 0.460 86 L N 0.888 121.783 121.223 -0.546 0.000 2.291 86 L HA -0.012 4.326 4.340 -0.003 0.000 0.214 86 L C 1.506 178.089 176.870 -0.478 0.000 1.120 86 L CA 1.225 55.613 54.840 -0.753 0.000 0.799 86 L CB -0.427 40.749 42.059 -1.472 0.000 0.925 86 L HN -0.055 nan 8.230 nan 0.000 0.446 87 N N -1.326 117.137 118.700 -0.396 0.000 2.080 87 N HA -0.159 4.579 4.740 -0.003 0.000 0.189 87 N C 1.647 177.002 175.510 -0.258 0.000 1.036 87 N CA 1.346 54.153 53.050 -0.406 0.000 0.846 87 N CB -0.105 38.219 38.487 -0.272 0.000 1.015 87 N HN 0.209 nan 8.380 nan 0.000 0.423 88 M N 0.338 119.846 119.600 -0.153 0.000 2.426 88 M HA -0.123 4.356 4.480 -0.003 0.000 0.261 88 M C 1.545 177.800 176.300 -0.075 0.000 1.068 88 M CA 1.305 56.558 55.300 -0.078 0.000 1.066 88 M CB -0.882 31.692 32.600 -0.043 0.000 1.399 88 M HN 0.335 nan 8.290 nan 0.000 0.449 89 M N -1.160 118.368 119.600 -0.119 0.000 2.506 89 M HA 0.132 4.610 4.480 -0.003 0.000 0.260 89 M C 0.921 177.171 176.300 -0.082 0.000 1.104 89 M CA 0.761 56.006 55.300 -0.091 0.000 1.112 89 M CB 0.093 32.623 32.600 -0.115 0.000 1.401 89 M HN 0.486 nan 8.290 nan 0.000 0.473 90 G N 1.277 110.010 108.800 -0.111 0.000 2.288 90 G HA2 -0.106 3.853 3.960 -0.003 0.000 0.205 90 G HA3 -0.106 3.853 3.960 -0.003 0.000 0.205 90 G C -0.607 174.253 174.900 -0.066 0.000 1.071 90 G CA -0.575 44.492 45.100 -0.054 0.000 0.788 90 G HN 0.270 nan 8.290 nan 0.000 0.491 91 V N 0.568 120.354 119.914 -0.213 0.000 2.760 91 V HA 0.642 4.760 4.120 -0.003 0.000 0.309 91 V C 0.223 176.099 176.094 -0.364 0.000 1.077 91 V CA -0.883 61.321 62.300 -0.161 0.000 0.910 91 V CB 2.056 33.789 31.823 -0.151 0.000 1.008 91 V HN 0.416 nan 8.190 nan 0.000 0.424 92 H N 3.888 122.971 119.070 0.021 0.000 3.052 92 H HA 0.259 4.813 4.556 -0.004 0.000 0.257 92 H C 1.034 176.433 175.328 0.119 0.000 1.193 92 H CA -0.129 55.947 56.048 0.047 0.000 1.072 92 H CB 1.070 30.848 29.762 0.025 0.000 1.685 92 H HN 0.447 nan 8.280 nan 0.000 0.630 93 I N -0.633 120.086 120.570 0.247 0.000 3.176 93 I HA -0.144 4.025 4.170 -0.003 0.000 0.275 93 I C 0.850 177.234 176.117 0.445 0.000 1.298 93 I CA 0.921 62.393 61.300 0.287 0.000 1.445 93 I CB -0.741 37.412 38.000 0.255 0.000 1.075 93 I HN 0.271 nan 8.210 nan 0.000 0.482 94 W N 0.611 122.019 121.300 0.180 0.000 2.870 94 W HA 0.183 4.842 4.660 -0.003 0.000 0.358 94 W C 1.549 178.308 176.519 0.400 0.000 1.043 94 W CA -0.509 57.047 57.345 0.352 0.000 1.692 94 W CB -0.043 29.425 29.460 0.013 0.000 1.100 94 W HN 0.001 nan 8.180 nan 0.000 0.557 95 D N 0.102 120.730 120.400 0.380 0.000 2.265 95 D HA -0.239 4.399 4.640 -0.003 0.000 0.208 95 D C 1.857 178.250 176.300 0.155 0.000 0.977 95 D CA 1.243 55.385 54.000 0.237 0.000 0.871 95 D CB -0.238 40.668 40.800 0.177 0.000 0.925 95 D HN 0.337 nan 8.370 nan 0.000 0.485 96 Q N -0.455 119.364 119.800 0.031 0.000 2.061 96 Q HA -0.140 4.199 4.340 -0.003 0.000 0.204 96 Q C 1.482 177.304 176.000 -0.297 0.000 0.984 96 Q CA 1.204 56.788 55.803 -0.364 0.000 0.846 96 Q CB -0.047 28.070 28.738 -1.034 0.000 0.902 96 Q HN 0.456 nan 8.270 nan 0.000 0.421 97 W N 1.494 122.819 121.300 0.043 0.000 3.180 97 W HA 0.136 4.794 4.660 -0.004 0.000 0.254 97 W C 0.361 176.939 176.519 0.098 0.000 1.318 97 W CA -0.241 57.143 57.345 0.064 0.000 1.608 97 W CB -0.100 29.409 29.460 0.081 0.000 1.124 97 W HN 0.125 nan 8.180 nan 0.000 0.694 98 K N 2.984 123.562 120.400 0.296 0.000 2.367 98 K HA -0.105 4.214 4.320 -0.003 0.000 0.275 98 K C 0.936 177.623 176.600 0.145 0.000 1.125 98 K CA 0.464 56.880 56.287 0.214 0.000 1.133 98 K CB 0.431 33.024 32.500 0.155 0.000 0.875 98 K HN -0.011 nan 8.250 nan 0.000 0.467 99 Q N 2.205 122.092 119.800 0.144 0.000 2.527 99 Q HA -0.051 4.287 4.340 -0.003 0.000 0.189 99 Q C 1.042 177.079 176.000 0.062 0.000 1.116 99 Q CA -0.101 55.756 55.803 0.090 0.000 1.169 99 Q CB 0.325 29.107 28.738 0.073 0.000 1.211 99 Q HN 0.629 nan 8.270 nan 0.000 0.649 100 E N 0.968 121.191 120.200 0.038 0.000 2.171 100 E HA -0.201 4.148 4.350 -0.003 0.000 0.197 100 E C 1.135 177.756 176.600 0.034 0.000 0.997 100 E CA 1.821 58.237 56.400 0.028 0.000 0.810 100 E CB 0.021 29.729 29.700 0.014 0.000 0.738 100 E HN 0.575 nan 8.360 nan 0.000 0.467 101 D N -2.597 117.827 120.400 0.040 0.000 2.355 101 D HA 0.117 4.756 4.640 -0.003 0.000 0.206 101 D C 1.334 177.675 176.300 0.068 0.000 1.010 101 D CA 0.917 54.945 54.000 0.047 0.000 0.875 101 D CB 0.117 40.941 40.800 0.039 0.000 0.966 101 D HN 0.177 nan 8.370 nan 0.000 0.512 102 G N -0.133 108.718 108.800 0.085 0.000 2.184 102 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.206 102 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.206 102 G C 0.316 175.307 174.900 0.152 0.000 0.995 102 G CA 0.185 45.352 45.100 0.110 0.000 0.651 102 G HN 0.766 nan 8.290 nan 0.000 0.511 103 T N -0.714 113.927 114.554 0.144 0.000 2.855 103 T HA 0.624 4.973 4.350 -0.003 0.000 0.281 103 T C 1.412 176.220 174.700 0.180 0.000 1.007 103 T CA -0.349 61.858 62.100 0.178 0.000 1.009 103 T CB 1.610 70.555 68.868 0.129 0.000 0.983 103 T HN 0.981 nan 8.240 nan 0.000 0.455 104 I N 0.132 120.856 120.570 0.257 0.000 3.535 104 I HA 0.441 4.609 4.170 -0.003 0.000 0.307 104 I C 1.070 177.269 176.117 0.137 0.000 1.200 104 I CA -0.261 61.196 61.300 0.263 0.000 1.193 104 I CB -1.848 36.397 38.000 0.408 0.000 1.003 104 I HN 1.120 nan 8.210 nan 0.000 0.505 105 G N 2.312 111.130 108.800 0.030 0.000 2.598 105 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.244 105 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.244 105 G C -0.120 174.675 174.900 -0.175 0.000 1.302 105 G CA 0.146 45.160 45.100 -0.143 0.000 0.903 105 G HN 0.720 nan 8.290 nan 0.000 0.575 106 H N 1.357 120.191 119.070 -0.392 0.000 2.989 106 H HA 0.481 5.036 4.556 -0.003 0.000 0.284 106 H C 1.071 176.356 175.328 -0.071 0.000 1.440 106 H CA 0.111 55.833 56.048 -0.544 0.000 1.209 106 H CB -0.388 29.068 29.762 -0.510 0.000 1.453 106 H HN 0.771 nan 8.280 nan 0.000 0.550 107 A N -0.179 122.711 122.820 0.117 0.000 2.346 107 A HA 0.441 4.759 4.320 -0.003 0.000 0.313 107 A C -0.446 177.253 177.584 0.191 0.000 1.140 107 A CA -0.669 51.432 52.037 0.107 0.000 0.826 107 A CB 1.054 20.124 19.000 0.117 0.000 1.332 107 A HN 0.431 nan 8.150 nan 0.000 0.457 108 Y N -0.640 119.690 120.300 0.050 0.000 2.782 108 Y HA -0.444 4.105 4.550 -0.001 0.000 0.470 108 Y C 2.355 178.164 175.900 -0.150 0.000 1.120 108 Y CA 2.304 60.382 58.100 -0.036 0.000 2.770 108 Y CB -1.553 36.873 38.460 -0.055 0.000 1.147 108 Y HN 1.035 nan 8.280 nan 0.000 0.619 109 G N -0.885 107.853 108.800 -0.103 0.000 2.503 109 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.221 109 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.221 109 G C 1.338 176.161 174.900 -0.128 0.000 1.131 109 G CA 1.382 46.317 45.100 -0.274 0.000 0.756 109 G HN 0.546 nan 8.290 nan 0.000 0.572 110 F N 0.971 120.831 119.950 -0.150 0.000 2.134 110 F HA -0.084 4.441 4.527 -0.003 0.000 0.299 110 F C 2.868 178.598 175.800 -0.116 0.000 1.097 110 F CA 1.861 59.801 58.000 -0.100 0.000 1.264 110 F CB -0.011 38.976 39.000 -0.022 0.000 1.001 110 F HN 0.071 nan 8.300 nan 0.000 0.479 111 Q N 0.720 120.530 119.800 0.017 0.000 1.993 111 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 111 Q C 2.544 178.419 176.000 -0.208 0.000 0.984 111 Q CA 1.922 57.668 55.803 -0.095 0.000 0.837 111 Q CB -1.001 27.722 28.738 -0.025 0.000 0.902 111 Q HN 0.486 nan 8.270 nan 0.000 0.423 112 L N -0.260 120.832 121.223 -0.220 0.000 2.129 112 L HA -0.182 4.157 4.340 -0.003 0.000 0.212 112 L C 2.217 178.959 176.870 -0.213 0.000 1.087 112 L CA 1.375 56.060 54.840 -0.258 0.000 0.757 112 L CB -0.846 40.980 42.059 -0.390 0.000 0.896 112 L HN 0.312 nan 8.230 nan 0.000 0.434 113 G N -0.446 108.204 108.800 -0.250 0.000 2.464 113 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.217 113 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.217 113 G C 0.746 175.473 174.900 -0.289 0.000 1.138 113 G CA -0.232 44.726 45.100 -0.237 0.000 0.793 113 G HN 0.245 nan 8.290 nan 0.000 0.539 114 K N 1.368 121.524 120.400 -0.407 0.000 2.491 114 K HA 0.035 4.354 4.320 -0.003 0.000 0.279 114 K C -0.103 176.369 176.600 -0.214 0.000 1.026 114 K CA 0.428 56.487 56.287 -0.380 0.000 1.070 114 K CB 0.547 32.817 32.500 -0.384 0.000 0.887 114 K HN 0.137 nan 8.250 nan 0.000 0.481 115 K N 3.578 123.874 120.400 -0.172 0.000 2.187 115 K HA -0.008 4.311 4.320 -0.003 0.000 0.242 115 K C 0.396 176.937 176.600 -0.098 0.000 1.179 115 K CA -0.074 56.149 56.287 -0.107 0.000 1.097 115 K CB -0.079 32.373 32.500 -0.080 0.000 1.634 115 K HN 0.564 nan 8.250 nan 0.000 0.335 116 N N -0.169 118.468 118.700 -0.107 0.000 2.368 116 N HA -0.021 4.718 4.740 -0.003 0.000 0.178 116 N C 0.265 175.712 175.510 -0.104 0.000 1.076 116 N CA -0.028 52.962 53.050 -0.100 0.000 0.889 116 N CB 0.406 38.830 38.487 -0.106 0.000 1.040 116 N HN 0.023 nan 8.380 nan 0.000 0.463 117 R N 0.450 120.878 120.500 -0.119 0.000 2.573 117 R HA 0.492 4.830 4.340 -0.003 0.000 0.272 117 R C -0.604 175.655 176.300 -0.069 0.000 1.009 117 R CA -0.474 55.531 56.100 -0.158 0.000 1.059 117 R CB 1.271 31.369 30.300 -0.338 0.000 1.112 117 R HN 0.117 nan 8.270 nan 0.000 0.517 118 S N 1.423 117.093 115.700 -0.051 0.000 2.501 118 S HA 0.664 5.132 4.470 -0.003 0.000 0.301 118 S C -0.778 173.868 174.600 0.077 0.000 1.096 118 S CA -0.726 57.477 58.200 0.004 0.000 1.063 118 S CB 1.530 64.722 63.200 -0.012 0.000 1.042 118 S HN 0.449 nan 8.310 nan 0.000 0.494 119 L N 3.027 124.276 121.223 0.043 0.000 2.661 119 L HA 0.459 4.797 4.340 -0.003 0.000 0.263 119 L C -0.963 175.863 176.870 -0.074 0.000 0.956 119 L CA 0.035 54.870 54.840 -0.010 0.000 0.918 119 L CB 0.485 42.496 42.059 -0.080 0.000 1.280 119 L HN 0.848 nan 8.230 nan 0.000 0.416 120 N N 3.799 122.464 118.700 -0.059 0.000 2.746 120 N HA -0.157 4.582 4.740 -0.003 0.000 0.250 120 N C 0.756 176.248 175.510 -0.029 0.000 1.055 120 N CA 0.780 53.803 53.050 -0.045 0.000 0.699 120 N CB -0.850 37.599 38.487 -0.063 0.000 0.919 120 N HN 1.326 nan 8.380 nan 0.000 0.548 121 G N -0.546 108.242 108.800 -0.019 0.000 2.341 121 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.292 121 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.292 121 G C -0.203 174.687 174.900 -0.017 0.000 1.021 121 G CA 1.051 46.142 45.100 -0.015 0.000 0.905 121 G HN 0.635 nan 8.290 nan 0.000 0.508 122 E N -0.916 119.272 120.200 -0.020 0.000 2.383 122 E HA 0.633 4.982 4.350 -0.003 0.000 0.275 122 E C -0.602 175.989 176.600 -0.015 0.000 0.918 122 E CA -1.058 55.330 56.400 -0.020 0.000 0.764 122 E CB 0.900 30.583 29.700 -0.028 0.000 1.252 122 E HN -0.056 nan 8.360 nan 0.000 0.449 123 K N 1.768 122.158 120.400 -0.017 0.000 2.264 123 K HA 0.431 4.750 4.320 -0.003 0.000 0.277 123 K C -1.069 175.523 176.600 -0.014 0.000 1.067 123 K CA -0.495 55.781 56.287 -0.020 0.000 0.900 123 K CB 1.213 33.696 32.500 -0.028 0.000 1.124 123 K HN 0.363 nan 8.250 nan 0.000 0.469 124 V N 2.904 122.818 119.914 -0.000 0.000 2.815 124 V HA 0.322 4.440 4.120 -0.003 0.000 0.314 124 V C -0.941 175.154 176.094 0.002 0.000 1.064 124 V CA -0.886 61.426 62.300 0.020 0.000 0.952 124 V CB 2.056 33.926 31.823 0.077 0.000 1.020 124 V HN 0.839 nan 8.190 nan 0.000 0.439 125 D N 3.147 123.551 120.400 0.006 0.000 2.312 125 D HA 0.222 4.861 4.640 -0.003 0.000 0.248 125 D C 0.792 177.097 176.300 0.009 0.000 1.086 125 D CA -0.264 53.719 54.000 -0.027 0.000 0.948 125 D CB 0.891 41.662 40.800 -0.049 0.000 1.162 125 D HN 0.551 nan 8.370 nan 0.000 0.446 126 Q N -0.108 119.668 119.800 -0.039 0.000 2.182 126 Q HA -0.219 4.120 4.340 -0.003 0.000 0.213 126 Q C 1.957 177.993 176.000 0.060 0.000 1.000 126 Q CA 2.207 58.002 55.803 -0.013 0.000 0.889 126 Q CB -0.250 28.447 28.738 -0.069 0.000 0.932 126 Q HN 0.525 nan 8.270 nan 0.000 0.415 127 V N 1.051 120.990 119.914 0.042 0.000 2.244 127 V HA -0.239 3.879 4.120 -0.003 0.000 0.244 127 V C 1.786 177.948 176.094 0.114 0.000 1.042 127 V CA 2.035 64.393 62.300 0.096 0.000 1.006 127 V CB -0.657 31.242 31.823 0.127 0.000 0.641 127 V HN 0.287 nan 8.190 nan 0.000 0.446 128 D N -0.823 119.661 120.400 0.140 0.000 2.104 128 D HA -0.233 4.405 4.640 -0.003 0.000 0.194 128 D C 1.992 178.352 176.300 0.100 0.000 0.994 128 D CA 1.892 55.961 54.000 0.115 0.000 0.830 128 D CB -0.373 40.483 40.800 0.093 0.000 0.959 128 D HN 0.553 nan 8.370 nan 0.000 0.452 129 Y N 1.385 121.694 120.300 0.015 0.000 2.102 129 Y HA -0.279 4.270 4.550 -0.003 0.000 0.280 129 Y C 2.319 178.251 175.900 0.053 0.000 1.178 129 Y CA 1.387 59.497 58.100 0.017 0.000 1.146 129 Y CB -0.449 38.009 38.460 -0.004 0.000 0.968 129 Y HN -0.044 nan 8.280 nan 0.000 0.504 130 L N 0.152 121.492 121.223 0.194 0.000 1.989 130 L HA -0.248 4.091 4.340 -0.003 0.000 0.211 130 L C 2.184 178.987 176.870 -0.110 0.000 1.071 130 L CA 2.000 56.881 54.840 0.069 0.000 0.749 130 L CB -0.934 41.124 42.059 -0.003 0.000 0.890 130 L HN 0.347 nan 8.230 nan 0.000 0.431 131 L N -0.825 120.321 121.223 -0.128 0.000 2.081 131 L HA -0.279 4.060 4.340 -0.003 0.000 0.212 131 L C 2.727 179.532 176.870 -0.108 0.000 1.080 131 L CA 1.624 56.368 54.840 -0.160 0.000 0.754 131 L CB -1.141 40.855 42.059 -0.105 0.000 0.893 131 L HN 0.536 nan 8.230 nan 0.000 0.433 132 H N 0.312 119.276 119.070 -0.176 0.000 2.268 132 H HA -0.111 4.443 4.556 -0.003 0.000 0.304 132 H C 2.123 177.342 175.328 -0.182 0.000 1.064 132 H CA 1.430 57.366 56.048 -0.187 0.000 1.316 132 H CB 0.146 29.759 29.762 -0.249 0.000 1.386 132 H HN 0.294 nan 8.280 nan 0.000 0.496 133 Q N 0.794 120.569 119.800 -0.041 0.000 2.297 133 Q HA -0.106 4.233 4.340 -0.003 0.000 0.208 133 Q C 2.784 178.801 176.000 0.028 0.000 0.981 133 Q CA 0.516 56.331 55.803 0.019 0.000 0.876 133 Q CB -0.274 28.515 28.738 0.084 0.000 0.921 133 Q HN 0.539 nan 8.270 nan 0.000 0.446 134 L N 0.775 121.926 121.223 -0.119 0.000 1.994 134 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 134 L C 2.441 179.284 176.870 -0.044 0.000 1.071 134 L CA 1.868 56.576 54.840 -0.221 0.000 0.745 134 L CB -0.351 41.519 42.059 -0.316 0.000 0.892 134 L HN 0.322 nan 8.230 nan 0.000 0.431 135 K N -1.072 119.307 120.400 -0.035 0.000 2.211 135 K HA -0.019 4.299 4.320 -0.003 0.000 0.201 135 K C 1.251 177.810 176.600 -0.069 0.000 1.052 135 K CA 1.026 57.318 56.287 0.009 0.000 0.973 135 K CB -0.285 32.176 32.500 -0.065 0.000 0.766 135 K HN 0.180 nan 8.250 nan 0.000 0.466 136 N N 0.974 119.563 118.700 -0.184 0.000 2.449 136 N HA 0.007 4.746 4.740 -0.003 0.000 0.191 136 N C -0.747 174.739 175.510 -0.040 0.000 1.161 136 N CA 0.203 53.142 53.050 -0.185 0.000 0.863 136 N CB 0.272 38.485 38.487 -0.456 0.000 0.980 136 N HN 0.312 nan 8.380 nan 0.000 0.458 137 N N -1.324 117.387 118.700 0.019 0.000 3.565 137 N HA 0.007 4.746 4.740 -0.003 0.000 0.139 137 N C -2.484 173.118 175.510 0.154 0.000 1.179 137 N CA -0.375 52.721 53.050 0.078 0.000 1.876 137 N CB 0.656 39.191 38.487 0.080 0.000 1.640 137 N HN -0.118 nan 8.380 nan 0.000 0.702 138 P HA -0.147 nan 4.420 nan 0.000 0.221 138 P C 1.136 178.531 177.300 0.159 0.000 1.145 138 P CA 1.179 64.337 63.100 0.096 0.000 0.795 138 P CB 0.198 31.943 31.700 0.075 0.000 0.775 139 S N -1.432 114.343 115.700 0.125 0.000 2.461 139 S HA -0.018 4.451 4.470 -0.003 0.000 0.228 139 S C 1.327 175.985 174.600 0.098 0.000 1.005 139 S CA -0.005 58.252 58.200 0.095 0.000 0.942 139 S CB -1.182 62.048 63.200 0.049 0.000 0.776 139 S HN 0.151 nan 8.310 nan 0.000 0.514 140 S N 1.517 117.267 115.700 0.082 0.000 2.542 140 S HA 0.029 4.498 4.470 -0.003 0.000 0.287 140 S C 0.576 175.120 174.600 -0.092 0.000 1.315 140 S CA -0.059 58.086 58.200 -0.092 0.000 1.037 140 S CB 0.177 63.157 63.200 -0.367 0.000 0.822 140 S HN 0.593 nan 8.310 nan 0.000 0.513 141 R N 1.916 122.360 120.500 -0.094 0.000 2.700 141 R HA 0.263 4.602 4.340 -0.003 0.000 0.399 141 R C 0.015 176.279 176.300 -0.061 0.000 1.115 141 R CA -0.146 55.948 56.100 -0.011 0.000 1.058 141 R CB 0.341 30.661 30.300 0.034 0.000 1.389 141 R HN 0.453 nan 8.270 nan 0.000 0.582 142 R N -0.521 119.866 120.500 -0.187 0.000 2.590 142 R HA 0.165 4.504 4.340 -0.003 0.000 0.410 142 R C -0.538 175.708 176.300 -0.090 0.000 1.010 142 R CA -0.258 55.773 56.100 -0.115 0.000 1.155 142 R CB 0.315 30.567 30.300 -0.081 0.000 1.455 142 R HN 0.143 nan 8.270 nan 0.000 0.567 143 H N 1.415 120.519 119.070 0.057 0.000 3.291 143 H HA 0.224 4.779 4.556 -0.002 0.000 0.256 143 H C -0.135 175.249 175.328 0.093 0.000 1.315 143 H CA 0.412 56.515 56.048 0.091 0.000 1.521 143 H CB -0.083 29.726 29.762 0.078 0.000 1.621 143 H HN 0.107 nan 8.280 nan 0.000 0.498 144 I N 2.368 123.057 120.570 0.198 0.000 2.571 144 I HA 0.106 4.275 4.170 -0.003 0.000 0.289 144 I C -0.083 176.125 176.117 0.152 0.000 1.115 144 I CA -0.525 60.856 61.300 0.135 0.000 1.045 144 I CB 2.366 40.392 38.000 0.044 0.000 1.238 144 I HN 0.204 nan 8.210 nan 0.000 0.424 145 T N 6.136 120.799 114.554 0.183 0.000 2.829 145 T HA 0.614 4.962 4.350 -0.003 0.000 0.282 145 T C -0.489 174.258 174.700 0.077 0.000 0.990 145 T CA -0.443 61.753 62.100 0.160 0.000 1.028 145 T CB 1.536 70.590 68.868 0.310 0.000 0.951 145 T HN 0.440 nan 8.240 nan 0.000 0.460 146 M N 4.017 123.645 119.600 0.047 0.000 2.090 146 M HA 0.429 4.908 4.480 -0.003 0.000 0.277 146 M C -0.453 175.898 176.300 0.086 0.000 0.935 146 M CA -0.581 54.765 55.300 0.077 0.000 0.966 146 M CB 0.659 33.313 32.600 0.090 0.000 1.635 146 M HN 0.543 nan 8.290 nan 0.000 0.446 147 L N 2.875 124.177 121.223 0.132 0.000 2.162 147 L HA 0.072 4.410 4.340 -0.003 0.000 0.205 147 L C 0.868 177.824 176.870 0.143 0.000 1.086 147 L CA 0.394 55.283 54.840 0.083 0.000 0.778 147 L CB -0.179 41.905 42.059 0.042 0.000 0.928 147 L HN 0.701 nan 8.230 nan 0.000 0.446 148 W N 3.611 124.966 121.300 0.091 0.000 1.534 148 W HA -0.032 4.626 4.660 -0.003 0.000 0.520 148 W C 0.306 176.839 176.519 0.023 0.000 0.682 148 W CA -0.135 57.238 57.345 0.046 0.000 2.176 148 W CB -0.491 29.024 29.460 0.092 0.000 1.620 148 W HN 0.110 nan 8.180 nan 0.000 0.206 149 N N 4.914 123.606 118.700 -0.013 0.000 2.411 149 N HA 0.073 4.811 4.740 -0.003 0.000 0.259 149 N C -1.079 174.356 175.510 -0.126 0.000 1.103 149 N CA -1.828 51.213 53.050 -0.015 0.000 0.954 149 N CB 1.274 39.753 38.487 -0.014 0.000 1.085 149 N HN 0.094 nan 8.380 nan 0.000 0.485 150 P HA -0.108 nan 4.420 nan 0.000 0.217 150 P C 0.326 177.585 177.300 -0.069 0.000 1.150 150 P CA 1.024 64.087 63.100 -0.061 0.000 0.832 150 P CB 0.453 32.185 31.700 0.053 0.000 0.787 151 D N 0.265 120.645 120.400 -0.033 0.000 2.218 151 D HA -0.116 4.522 4.640 -0.003 0.000 0.204 151 D C 1.330 177.615 176.300 -0.025 0.000 0.976 151 D CA 1.058 55.046 54.000 -0.020 0.000 0.853 151 D CB 0.019 40.819 40.800 -0.001 0.000 0.939 151 D HN 0.435 nan 8.370 nan 0.000 0.481 152 E N -0.339 119.835 120.200 -0.044 0.000 2.603 152 E HA 0.140 4.488 4.350 -0.003 0.000 0.211 152 E C 1.873 178.408 176.600 -0.108 0.000 0.995 152 E CA -0.227 56.158 56.400 -0.026 0.000 0.990 152 E CB 0.718 30.458 29.700 0.067 0.000 1.036 152 E HN 0.188 nan 8.360 nan 0.000 0.475 153 L N 1.219 122.320 121.223 -0.203 0.000 2.013 153 L HA -0.231 4.108 4.340 -0.003 0.000 0.212 153 L C 1.592 178.346 176.870 -0.193 0.000 1.073 153 L CA 1.325 55.985 54.840 -0.301 0.000 0.753 153 L CB -0.231 41.584 42.059 -0.406 0.000 0.890 153 L HN 0.102 nan 8.230 nan 0.000 0.432 154 D N -0.237 120.083 120.400 -0.134 0.000 2.384 154 D HA -0.080 4.558 4.640 -0.003 0.000 0.222 154 D C 1.578 177.819 176.300 -0.099 0.000 0.976 154 D CA 1.040 54.981 54.000 -0.099 0.000 0.915 154 D CB 0.175 40.932 40.800 -0.071 0.000 0.896 154 D HN 0.333 nan 8.370 nan 0.000 0.523 155 A N -0.468 122.285 122.820 -0.111 0.000 2.430 155 A HA 0.257 4.575 4.320 -0.003 0.000 0.243 155 A C 0.682 178.157 177.584 -0.182 0.000 1.254 155 A CA -0.219 51.718 52.037 -0.168 0.000 0.914 155 A CB -0.021 18.873 19.000 -0.177 0.000 0.998 155 A HN 0.059 nan 8.150 nan 0.000 0.515 156 M N -0.608 118.922 119.600 -0.117 0.000 2.300 156 M HA 0.458 4.936 4.480 -0.003 0.000 0.348 156 M C 1.299 177.586 176.300 -0.022 0.000 1.151 156 M CA -0.235 55.022 55.300 -0.072 0.000 1.046 156 M CB 1.798 34.345 32.600 -0.088 0.000 1.647 156 M HN 0.174 nan 8.290 nan 0.000 0.451 157 A N 4.081 126.925 122.820 0.041 0.000 2.070 157 A HA 0.145 4.463 4.320 -0.003 0.000 0.220 157 A C 0.605 178.270 177.584 0.135 0.000 1.159 157 A CA 1.239 53.345 52.037 0.115 0.000 0.656 157 A CB -0.462 18.661 19.000 0.204 0.000 0.800 157 A HN 0.828 nan 8.150 nan 0.000 0.453 158 L N -5.848 115.422 121.223 0.078 0.000 3.020 158 L HA 0.556 4.894 4.340 -0.003 0.000 0.273 158 L C -1.062 175.807 176.870 -0.001 0.000 1.018 158 L CA -0.926 53.945 54.840 0.053 0.000 0.950 158 L CB 1.503 43.582 42.059 0.033 0.000 1.510 158 L HN -0.102 nan 8.230 nan 0.000 0.404 159 T N -0.489 114.060 114.554 -0.009 0.000 2.837 159 T HA 0.667 5.016 4.350 -0.003 0.000 0.285 159 T C -2.616 172.111 174.700 0.045 0.000 0.984 159 T CA -1.447 60.624 62.100 -0.048 0.000 1.049 159 T CB 0.876 69.724 68.868 -0.034 0.000 0.947 159 T HN 0.510 nan 8.240 nan 0.000 0.472 160 P HA 0.341 nan 4.420 nan 0.000 0.275 160 P C 0.120 177.562 177.300 0.236 0.000 1.228 160 P CA -0.633 62.506 63.100 0.065 0.000 0.786 160 P CB 0.515 32.060 31.700 -0.259 0.000 0.927 161 C N 1.180 120.661 119.300 0.301 0.000 2.564 161 C HA 0.032 4.491 4.460 -0.003 0.000 0.281 161 C C 1.168 176.345 174.990 0.312 0.000 1.314 161 C CA 0.263 59.438 59.018 0.262 0.000 1.706 161 C CB -0.141 27.745 27.740 0.245 0.000 2.109 161 C HN 0.325 nan 8.230 nan 0.000 0.502 162 V N 2.536 122.636 119.914 0.310 0.000 2.284 162 V HA 0.112 4.231 4.120 -0.003 0.000 0.260 162 V C 0.491 176.728 176.094 0.238 0.000 1.084 162 V CA 0.011 62.413 62.300 0.170 0.000 0.894 162 V CB -0.561 31.296 31.823 0.056 0.000 1.119 162 V HN 0.625 nan 8.190 nan 0.000 0.484 163 Y N 2.751 123.078 120.300 0.046 0.000 2.524 163 Y HA 0.442 4.991 4.550 -0.003 0.000 0.270 163 Y C 0.647 176.593 175.900 0.078 0.000 1.094 163 Y CA -0.530 57.617 58.100 0.078 0.000 1.276 163 Y CB 0.164 38.705 38.460 0.135 0.000 1.130 163 Y HN 0.577 nan 8.280 nan 0.000 0.536 164 E N 0.623 120.430 120.200 -0.654 0.000 2.393 164 E HA 0.655 5.003 4.350 -0.003 0.000 0.273 164 E C -1.245 175.199 176.600 -0.260 0.000 0.918 164 E CA -0.933 55.226 56.400 -0.401 0.000 0.773 164 E CB 2.436 31.806 29.700 -0.549 0.000 1.275 164 E HN 0.133 nan 8.360 nan 0.000 0.451 165 T N -0.889 113.611 114.554 -0.090 0.000 2.903 165 T HA 0.495 4.843 4.350 -0.003 0.000 0.299 165 T C -0.858 173.767 174.700 -0.126 0.000 1.093 165 T CA -0.970 61.058 62.100 -0.119 0.000 1.002 165 T CB 1.730 70.595 68.868 -0.006 0.000 1.127 165 T HN 0.589 nan 8.240 nan 0.000 0.488 166 Q N 0.985 120.613 119.800 -0.285 0.000 2.294 166 Q HA 0.493 4.832 4.340 -0.003 0.000 0.264 166 Q C -2.120 173.570 176.000 -0.517 0.000 0.992 166 Q CA -0.633 54.982 55.803 -0.314 0.000 0.747 166 Q CB 1.238 29.756 28.738 -0.367 0.000 1.262 166 Q HN 0.763 nan 8.270 nan 0.000 0.452 167 W N 3.509 124.618 121.300 -0.319 0.000 2.417 167 W HA 0.499 5.156 4.660 -0.005 0.000 0.317 167 W C -0.853 175.467 176.519 -0.332 0.000 1.121 167 W CA -0.252 56.941 57.345 -0.253 0.000 1.208 167 W CB 0.763 30.116 29.460 -0.177 0.000 1.253 167 W HN 0.485 nan 8.180 nan 0.000 0.533 168 Y N 1.276 121.746 120.300 0.284 0.000 2.409 168 Y HA 0.593 5.141 4.550 -0.003 0.000 0.343 168 Y C -0.270 175.734 175.900 0.173 0.000 0.973 168 Y CA -1.509 56.714 58.100 0.206 0.000 1.064 168 Y CB 1.426 39.956 38.460 0.118 0.000 1.207 168 Y HN -0.017 nan 8.280 nan 0.000 0.452 169 V N 4.091 124.139 119.914 0.224 0.000 2.378 169 V HA 0.466 4.584 4.120 -0.003 0.000 0.288 169 V C -0.645 175.510 176.094 0.103 0.000 1.016 169 V CA -1.121 61.203 62.300 0.039 0.000 0.840 169 V CB 1.234 32.934 31.823 -0.205 0.000 0.994 169 V HN 0.681 nan 8.190 nan 0.000 0.431 170 K N 4.159 124.660 120.400 0.168 0.000 2.687 170 K HA 0.471 4.789 4.320 -0.003 0.000 0.249 170 K C -0.761 175.942 176.600 0.171 0.000 0.994 170 K CA -0.806 55.535 56.287 0.089 0.000 0.913 170 K CB 0.975 33.528 32.500 0.089 0.000 1.202 170 K HN 0.792 nan 8.250 nan 0.000 0.460 171 H N 0.657 119.804 119.070 0.130 0.000 2.960 171 H HA -0.144 4.410 4.556 -0.003 0.000 0.325 171 H C 0.804 176.215 175.328 0.138 0.000 1.301 171 H CA 1.142 57.261 56.048 0.118 0.000 1.190 171 H CB -1.279 28.544 29.762 0.101 0.000 1.462 171 H HN 1.204 nan 8.280 nan 0.000 0.442 172 G N -0.020 108.949 108.800 0.281 0.000 2.166 172 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.260 172 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.260 172 G C 0.289 175.399 174.900 0.351 0.000 0.986 172 G CA 1.006 46.339 45.100 0.389 0.000 0.683 172 G HN 0.456 nan 8.290 nan 0.000 0.527 173 K N -0.347 120.144 120.400 0.151 0.000 2.339 173 K HA 0.670 4.989 4.320 -0.003 0.000 0.264 173 K C -0.155 176.294 176.600 -0.253 0.000 0.986 173 K CA -0.838 55.414 56.287 -0.057 0.000 0.866 173 K CB 1.172 33.593 32.500 -0.132 0.000 1.103 173 K HN 0.123 nan 8.250 nan 0.000 0.441 174 L N 4.915 126.000 121.223 -0.230 0.000 2.360 174 L HA 0.242 4.580 4.340 -0.003 0.000 0.276 174 L C -0.707 176.091 176.870 -0.119 0.000 1.121 174 L CA 0.453 55.188 54.840 -0.176 0.000 0.845 174 L CB 0.182 42.189 42.059 -0.087 0.000 1.143 174 L HN 0.646 nan 8.230 nan 0.000 0.452 175 H N 5.508 124.694 119.070 0.192 0.000 2.489 175 H HA 0.465 5.020 4.556 -0.002 0.000 0.343 175 H C -1.154 174.313 175.328 0.231 0.000 1.086 175 H CA -0.808 55.379 56.048 0.232 0.000 1.198 175 H CB 2.279 32.198 29.762 0.262 0.000 1.490 175 H HN 0.424 nan 8.280 nan 0.000 0.504 176 L N 2.596 123.961 121.223 0.238 0.000 2.356 176 L HA 0.330 4.668 4.340 -0.003 0.000 0.277 176 L C -0.309 176.594 176.870 0.056 0.000 0.996 176 L CA -0.372 54.404 54.840 -0.108 0.000 0.822 176 L CB 1.765 43.552 42.059 -0.454 0.000 1.256 176 L HN 0.686 nan 8.230 nan 0.000 0.413 177 E N 4.159 124.306 120.200 -0.087 0.000 2.199 177 E HA 0.665 5.013 4.350 -0.003 0.000 0.265 177 E C -1.841 174.642 176.600 -0.195 0.000 0.882 177 E CA -0.712 55.653 56.400 -0.058 0.000 0.759 177 E CB 1.749 31.508 29.700 0.099 0.000 1.148 177 E HN 0.512 nan 8.360 nan 0.000 0.412 178 V N 3.656 123.425 119.914 -0.241 0.000 2.715 178 V HA 0.564 4.683 4.120 -0.003 0.000 0.310 178 V C -0.368 175.399 176.094 -0.545 0.000 1.054 178 V CA -0.964 61.125 62.300 -0.351 0.000 0.928 178 V CB 1.764 33.409 31.823 -0.298 0.000 1.007 178 V HN 0.663 nan 8.190 nan 0.000 0.437 179 R N 2.505 122.681 120.500 -0.540 0.000 2.437 179 R HA 0.784 5.123 4.340 -0.003 0.000 0.310 179 R C -0.683 175.355 176.300 -0.438 0.000 0.955 179 R CA -0.051 55.736 56.100 -0.522 0.000 0.851 179 R CB 1.562 31.571 30.300 -0.485 0.000 1.161 179 R HN 0.963 nan 8.270 nan 0.000 0.446 180 A N 4.889 127.526 122.820 -0.305 0.000 2.304 180 A HA 0.329 4.647 4.320 -0.003 0.000 0.314 180 A C 0.709 178.338 177.584 0.075 0.000 1.187 180 A CA -0.845 51.162 52.037 -0.050 0.000 0.810 180 A CB 0.820 19.761 19.000 -0.098 0.000 1.183 180 A HN 1.034 nan 8.150 nan 0.000 0.487 181 R N 1.618 122.218 120.500 0.166 0.000 2.081 181 R HA -0.012 4.326 4.340 -0.003 0.000 0.235 181 R C 0.394 176.690 176.300 -0.007 0.000 1.131 181 R CA 1.664 57.752 56.100 -0.020 0.000 0.960 181 R CB -0.333 29.809 30.300 -0.264 0.000 0.856 181 R HN 0.847 nan 8.270 nan 0.000 0.436 182 S N -0.642 115.086 115.700 0.047 0.000 2.537 182 S HA 0.527 4.996 4.470 -0.003 0.000 0.271 182 S C -1.441 173.189 174.600 0.050 0.000 1.148 182 S CA -1.154 57.086 58.200 0.067 0.000 0.868 182 S CB 2.094 65.389 63.200 0.158 0.000 1.115 182 S HN 0.269 nan 8.310 nan 0.000 0.461 183 N N 0.470 119.091 118.700 -0.130 0.000 2.405 183 N HA 0.409 5.147 4.740 -0.003 0.000 0.274 183 N C -2.526 172.690 175.510 -0.490 0.000 1.170 183 N CA -0.322 52.647 53.050 -0.135 0.000 0.848 183 N CB 2.352 40.886 38.487 0.079 0.000 1.629 183 N HN 0.795 nan 8.380 nan 0.000 0.481 184 D N 3.407 123.695 120.400 -0.187 0.000 2.441 184 D HA 0.131 4.769 4.640 -0.003 0.000 0.221 184 D C 1.336 177.668 176.300 0.053 0.000 1.156 184 D CA -0.192 53.782 54.000 -0.043 0.000 0.896 184 D CB 0.452 41.400 40.800 0.245 0.000 1.028 184 D HN 0.418 nan 8.370 nan 0.000 0.509 185 M N 2.439 122.046 119.600 0.011 0.000 2.103 185 M HA -0.246 4.232 4.480 -0.003 0.000 0.255 185 M C 1.856 178.277 176.300 0.202 0.000 1.074 185 M CA 1.453 56.809 55.300 0.094 0.000 1.090 185 M CB -1.322 31.239 32.600 -0.064 0.000 1.325 185 M HN 0.512 nan 8.290 nan 0.000 0.403 186 A N 0.301 123.177 122.820 0.095 0.000 1.824 186 A HA -0.134 4.184 4.320 -0.003 0.000 0.215 186 A C 2.296 179.843 177.584 -0.062 0.000 1.209 186 A CA 1.537 53.542 52.037 -0.052 0.000 0.614 186 A CB -0.995 17.873 19.000 -0.219 0.000 0.852 186 A HN 0.451 nan 8.150 nan 0.000 0.447 187 L N -1.319 119.897 121.223 -0.011 0.000 2.034 187 L HA -0.005 4.334 4.340 -0.003 0.000 0.203 187 L C 2.868 179.796 176.870 0.097 0.000 1.074 187 L CA 1.225 56.088 54.840 0.038 0.000 0.748 187 L CB -0.861 41.242 42.059 0.072 0.000 0.905 187 L HN 0.537 nan 8.230 nan 0.000 0.439 188 G N -0.754 108.118 108.800 0.120 0.000 2.408 188 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.215 188 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.215 188 G C 1.285 176.337 174.900 0.254 0.000 1.156 188 G CA 0.729 45.922 45.100 0.154 0.000 0.793 188 G HN 0.322 nan 8.290 nan 0.000 0.535 189 N N 1.396 120.248 118.700 0.255 0.000 2.018 189 N HA -0.081 4.657 4.740 -0.003 0.000 0.196 189 N C -0.226 175.468 175.510 0.306 0.000 1.043 189 N CA 1.780 55.009 53.050 0.299 0.000 0.856 189 N CB -0.579 38.119 38.487 0.353 0.000 1.042 189 N HN 0.155 nan 8.380 nan 0.000 0.423 190 P HA -0.130 nan 4.420 nan 0.000 0.216 190 P C 1.052 178.465 177.300 0.189 0.000 1.154 190 P CA 0.997 64.254 63.100 0.261 0.000 0.865 190 P CB -0.144 31.659 31.700 0.172 0.000 0.789 191 F N 0.705 120.717 119.950 0.104 0.000 2.051 191 F HA -0.227 4.300 4.527 -0.001 0.000 0.296 191 F C 1.920 177.825 175.800 0.176 0.000 1.122 191 F CA 1.736 59.814 58.000 0.131 0.000 1.201 191 F CB -0.772 38.319 39.000 0.152 0.000 0.978 191 F HN -0.168 nan 8.300 nan 0.000 0.472 192 N N 0.296 119.268 118.700 0.452 0.000 2.166 192 N HA -0.156 4.582 4.740 -0.003 0.000 0.186 192 N C 1.993 177.565 175.510 0.104 0.000 1.019 192 N CA 1.580 54.840 53.050 0.349 0.000 0.856 192 N CB -0.833 37.891 38.487 0.395 0.000 0.993 192 N HN 0.233 nan 8.380 nan 0.000 0.426 193 V N 1.030 120.845 119.914 -0.165 0.000 2.237 193 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 193 V C 2.005 177.997 176.094 -0.170 0.000 1.046 193 V CA 1.537 63.588 62.300 -0.415 0.000 1.007 193 V CB -0.751 30.770 31.823 -0.503 0.000 0.638 193 V HN 0.183 nan 8.190 nan 0.000 0.445 194 F N 0.771 120.498 119.950 -0.371 0.000 2.095 194 F HA -0.265 4.257 4.527 -0.009 0.000 0.298 194 F C 2.667 178.315 175.800 -0.253 0.000 1.104 194 F CA 2.389 60.167 58.000 -0.370 0.000 1.232 194 F CB -0.461 38.315 39.000 -0.372 0.000 0.987 194 F HN 0.156 nan 8.300 nan 0.000 0.475 195 Q N -0.891 118.914 119.800 0.008 0.000 2.173 195 Q HA -0.286 4.052 4.340 -0.003 0.000 0.208 195 Q C 1.755 177.655 176.000 -0.166 0.000 0.989 195 Q CA 2.150 57.909 55.803 -0.073 0.000 0.872 195 Q CB -0.497 28.275 28.738 0.056 0.000 0.909 195 Q HN 0.605 nan 8.270 nan 0.000 0.420 196 Y N -0.129 120.075 120.300 -0.161 0.000 2.511 196 Y HA 0.072 4.621 4.550 -0.002 0.000 0.279 196 Y C 1.808 177.453 175.900 -0.425 0.000 1.157 196 Y CA 0.536 58.545 58.100 -0.151 0.000 1.300 196 Y CB 0.002 38.555 38.460 0.155 0.000 1.052 196 Y HN 0.289 nan 8.280 nan 0.000 0.529 197 N N -0.250 118.139 118.700 -0.517 0.000 2.446 197 N HA -0.081 4.658 4.740 -0.003 0.000 0.179 197 N C 1.430 176.546 175.510 -0.656 0.000 1.054 197 N CA 0.639 53.186 53.050 -0.837 0.000 0.905 197 N CB 0.299 38.308 38.487 -0.797 0.000 0.973 197 N HN 0.154 nan 8.380 nan 0.000 0.448 198 V N 1.301 120.823 119.914 -0.654 0.000 2.407 198 V HA -0.139 3.980 4.120 -0.003 0.000 0.245 198 V C 2.396 178.230 176.094 -0.434 0.000 1.041 198 V CA 0.725 62.692 62.300 -0.555 0.000 1.040 198 V CB -0.444 31.006 31.823 -0.622 0.000 0.671 198 V HN 0.242 nan 8.190 nan 0.000 0.455 199 L N 0.262 121.185 121.223 -0.500 0.000 2.042 199 L HA -0.223 4.116 4.340 -0.003 0.000 0.210 199 L C 2.476 179.193 176.870 -0.254 0.000 1.076 199 L CA 2.294 56.839 54.840 -0.492 0.000 0.749 199 L CB -0.763 40.796 42.059 -0.832 0.000 0.893 199 L HN 0.428 nan 8.230 nan 0.000 0.432 200 Q N -0.619 119.038 119.800 -0.237 0.000 1.993 200 Q HA -0.253 4.086 4.340 -0.003 0.000 0.202 200 Q C 2.346 178.306 176.000 -0.066 0.000 0.984 200 Q CA 2.093 57.870 55.803 -0.042 0.000 0.837 200 Q CB -0.171 28.411 28.738 -0.260 0.000 0.902 200 Q HN 0.472 nan 8.270 nan 0.000 0.423 201 R N -0.328 120.065 120.500 -0.177 0.000 2.117 201 R HA -0.174 4.165 4.340 -0.003 0.000 0.243 201 R C 2.433 178.672 176.300 -0.103 0.000 1.143 201 R CA 1.869 57.884 56.100 -0.142 0.000 0.968 201 R CB -0.335 29.854 30.300 -0.186 0.000 0.863 201 R HN 0.431 nan 8.270 nan 0.000 0.444 202 M N 0.063 119.581 119.600 -0.137 0.000 2.059 202 M HA -0.169 4.309 4.480 -0.003 0.000 0.259 202 M C 2.194 178.495 176.300 0.002 0.000 1.072 202 M CA 1.527 56.747 55.300 -0.134 0.000 1.117 202 M CB -0.271 32.186 32.600 -0.238 0.000 1.320 202 M HN 0.082 nan 8.290 nan 0.000 0.408 203 I N 0.529 121.048 120.570 -0.085 0.000 2.226 203 I HA -0.183 3.986 4.170 -0.003 0.000 0.245 203 I C 2.714 178.753 176.117 -0.130 0.000 1.100 203 I CA 1.440 62.606 61.300 -0.224 0.000 1.374 203 I CB -1.866 35.788 38.000 -0.576 0.000 1.057 203 I HN 0.225 nan 8.210 nan 0.000 0.413 204 A N 0.051 122.834 122.820 -0.063 0.000 2.024 204 A HA -0.266 4.052 4.320 -0.003 0.000 0.220 204 A C 2.361 179.961 177.584 0.027 0.000 1.164 204 A CA 1.959 53.997 52.037 0.003 0.000 0.643 204 A CB -0.593 18.410 19.000 0.005 0.000 0.806 204 A HN 0.573 nan 8.150 nan 0.000 0.451 205 Q N -0.359 119.452 119.800 0.018 0.000 2.084 205 Q HA -0.058 4.281 4.340 -0.003 0.000 0.194 205 Q C 1.989 178.012 176.000 0.039 0.000 0.969 205 Q CA 1.611 57.429 55.803 0.026 0.000 0.829 205 Q CB -0.211 28.550 28.738 0.040 0.000 0.904 205 Q HN 0.656 nan 8.270 nan 0.000 0.464 206 V N -0.309 119.664 119.914 0.098 0.000 2.794 206 V HA -0.193 3.926 4.120 -0.003 0.000 0.260 206 V C 1.871 177.976 176.094 0.018 0.000 1.103 206 V CA 2.072 64.428 62.300 0.094 0.000 1.125 206 V CB -1.392 30.559 31.823 0.214 0.000 0.702 206 V HN 0.612 nan 8.190 nan 0.000 0.494 207 T N -3.214 111.342 114.554 0.003 0.000 3.045 207 T HA 0.463 4.811 4.350 -0.003 0.000 0.239 207 T C 1.546 176.171 174.700 -0.124 0.000 1.008 207 T CA 0.967 63.059 62.100 -0.013 0.000 1.143 207 T CB 0.167 69.109 68.868 0.124 0.000 0.894 207 T HN 1.890 nan 8.240 nan 0.000 0.451 208 G N 0.706 109.446 108.800 -0.099 0.000 2.953 208 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.203 208 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.203 208 G C -0.708 173.981 174.900 -0.353 0.000 1.094 208 G CA -0.626 44.349 45.100 -0.209 0.000 1.016 208 G HN 0.602 nan 8.290 nan 0.000 0.535 209 Y N -0.190 120.074 120.300 -0.060 0.000 2.457 209 Y HA 0.518 5.065 4.550 -0.004 0.000 0.343 209 Y C 0.511 176.380 175.900 -0.053 0.000 0.994 209 Y CA -1.109 56.960 58.100 -0.053 0.000 1.031 209 Y CB 1.382 39.806 38.460 -0.061 0.000 1.246 209 Y HN 0.219 nan 8.280 nan 0.000 0.449 210 E N 1.991 122.264 120.200 0.122 0.000 2.415 210 E HA 0.031 4.380 4.350 -0.003 0.000 0.262 210 E C -0.707 175.904 176.600 0.017 0.000 1.038 210 E CA -0.348 56.081 56.400 0.048 0.000 0.921 210 E CB 0.934 30.658 29.700 0.039 0.000 0.950 210 E HN 0.446 nan 8.360 nan 0.000 0.438 211 L N 2.641 123.858 121.223 -0.011 0.000 2.584 211 L HA 0.032 4.370 4.340 -0.003 0.000 0.272 211 L C 1.014 177.843 176.870 -0.069 0.000 1.195 211 L CA 0.937 55.755 54.840 -0.038 0.000 0.920 211 L CB 0.095 42.133 42.059 -0.035 0.000 1.173 211 L HN 0.574 nan 8.230 nan 0.000 0.489 212 G N 3.228 111.935 108.800 -0.154 0.000 2.543 212 G HA2 0.258 4.216 3.960 -0.003 0.000 0.267 212 G HA3 0.258 4.216 3.960 -0.003 0.000 0.267 212 G C -0.423 174.508 174.900 0.051 0.000 1.406 212 G CA -0.505 44.421 45.100 -0.289 0.000 1.048 212 G HN 0.577 nan 8.290 nan 0.000 0.548 213 E N -1.412 118.988 120.200 0.334 0.000 2.373 213 E HA 0.288 4.637 4.350 -0.003 0.000 0.263 213 E C -1.513 175.331 176.600 0.406 0.000 1.073 213 E CA -0.472 56.150 56.400 0.369 0.000 0.894 213 E CB 0.734 30.640 29.700 0.344 0.000 1.008 213 E HN 0.293 nan 8.360 nan 0.000 0.420 214 Y N 4.289 124.719 120.300 0.217 0.000 2.363 214 Y HA 0.370 4.919 4.550 -0.001 0.000 0.325 214 Y C -1.324 174.734 175.900 0.262 0.000 0.984 214 Y CA -1.013 57.217 58.100 0.217 0.000 1.248 214 Y CB 0.329 38.915 38.460 0.210 0.000 1.116 214 Y HN 0.377 nan 8.280 nan 0.000 0.470 215 I N 6.763 127.299 120.570 -0.058 0.000 2.392 215 I HA 0.364 4.532 4.170 -0.003 0.000 0.295 215 I C -1.089 174.890 176.117 -0.229 0.000 0.985 215 I CA -0.498 60.726 61.300 -0.126 0.000 1.221 215 I CB 1.215 39.196 38.000 -0.033 0.000 1.366 215 I HN 0.524 nan 8.210 nan 0.000 0.467 216 F N 7.045 126.822 119.950 -0.288 0.000 2.617 216 F HA 0.464 4.991 4.527 -0.001 0.000 0.325 216 F C -0.916 174.823 175.800 -0.101 0.000 1.179 216 F CA -0.512 57.355 58.000 -0.221 0.000 0.965 216 F CB 1.047 39.926 39.000 -0.203 0.000 1.232 216 F HN 0.555 nan 8.300 nan 0.000 0.461 217 N N 5.895 124.390 118.700 -0.342 0.000 2.292 217 N HA 0.703 5.442 4.740 -0.003 0.000 0.303 217 N C -1.586 173.763 175.510 -0.268 0.000 1.140 217 N CA -0.634 52.303 53.050 -0.188 0.000 0.788 217 N CB 2.853 41.254 38.487 -0.143 0.000 1.361 217 N HN 0.369 nan 8.380 nan 0.000 0.489 218 I N -0.434 120.082 120.570 -0.089 0.000 2.545 218 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 218 I C 1.303 177.395 176.117 -0.041 0.000 1.040 218 I CA -0.669 60.598 61.300 -0.055 0.000 1.068 218 I CB 2.059 40.082 38.000 0.039 0.000 1.251 218 I HN 0.758 nan 8.210 nan 0.000 0.424 219 G N 2.459 111.235 108.800 -0.039 0.000 2.551 219 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.214 219 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.214 219 G C 0.320 175.204 174.900 -0.026 0.000 1.250 219 G CA 0.292 45.367 45.100 -0.041 0.000 0.825 219 G HN 0.647 nan 8.290 nan 0.000 0.549 220 D N 0.502 120.897 120.400 -0.008 0.000 2.453 220 D HA 0.133 4.771 4.640 -0.003 0.000 0.223 220 D C -0.587 175.720 176.300 0.012 0.000 1.183 220 D CA -0.333 53.685 54.000 0.029 0.000 0.933 220 D CB 0.480 41.330 40.800 0.083 0.000 1.038 220 D HN 0.042 nan 8.370 nan 0.000 0.513 221 C N 7.851 127.140 119.300 -0.018 0.000 2.298 221 C HA 0.198 4.657 4.460 -0.003 0.000 0.451 221 C C 0.469 175.419 174.990 -0.066 0.000 1.028 221 C CA -0.700 58.279 59.018 -0.066 0.000 1.324 221 C CB -1.624 26.097 27.740 -0.032 0.000 1.534 221 C HN 0.582 nan 8.230 nan 0.000 0.528 222 H N 1.574 120.615 119.070 -0.049 0.000 2.508 222 H HA 0.797 5.352 4.556 -0.002 0.000 0.344 222 H C -1.147 174.116 175.328 -0.110 0.000 1.192 222 H CA -0.804 55.176 56.048 -0.113 0.000 1.290 222 H CB 1.317 30.961 29.762 -0.198 0.000 1.571 222 H HN 0.264 nan 8.280 nan 0.000 0.555 223 V N 1.816 121.746 119.914 0.026 0.000 2.888 223 V HA 0.136 4.254 4.120 -0.003 0.000 0.309 223 V C -1.242 174.805 176.094 -0.078 0.000 1.114 223 V CA -0.837 61.474 62.300 0.017 0.000 0.940 223 V CB 1.903 33.740 31.823 0.023 0.000 1.021 223 V HN 0.662 nan 8.190 nan 0.000 0.426 224 Y N 1.893 122.148 120.300 -0.075 0.000 2.319 224 Y HA 0.244 4.792 4.550 -0.002 0.000 0.328 224 Y C 1.983 177.970 175.900 0.145 0.000 1.133 224 Y CA 0.414 58.486 58.100 -0.047 0.000 1.265 224 Y CB 1.493 39.794 38.460 -0.265 0.000 1.218 224 Y HN 0.868 nan 8.280 nan 0.000 0.508 225 T N -0.819 113.955 114.554 0.366 0.000 2.803 225 T HA -0.257 4.092 4.350 -0.003 0.000 0.269 225 T C 1.885 176.808 174.700 0.371 0.000 1.052 225 T CA 1.650 63.948 62.100 0.330 0.000 1.136 225 T CB -0.084 68.972 68.868 0.313 0.000 0.864 225 T HN 0.571 nan 8.240 nan 0.000 0.467 226 R N 0.350 121.163 120.500 0.522 0.000 2.148 226 R HA 0.053 4.391 4.340 -0.003 0.000 0.223 226 R C 2.354 178.889 176.300 0.391 0.000 1.088 226 R CA 1.127 57.404 56.100 0.295 0.000 0.985 226 R CB -0.513 29.703 30.300 -0.141 0.000 0.880 226 R HN 0.723 nan 8.270 nan 0.000 0.451 227 H N -0.180 119.100 119.070 0.350 0.000 2.462 227 H HA -0.035 4.520 4.556 -0.003 0.000 0.292 227 H C 1.676 177.210 175.328 0.344 0.000 1.049 227 H CA 0.802 57.108 56.048 0.431 0.000 1.334 227 H CB 0.163 30.215 29.762 0.484 0.000 1.404 227 H HN 0.135 nan 8.280 nan 0.000 0.544 228 I N 1.718 122.510 120.570 0.369 0.000 2.182 228 I HA -0.347 3.822 4.170 -0.003 0.000 0.248 228 I C 1.706 177.940 176.117 0.194 0.000 1.073 228 I CA 1.381 62.825 61.300 0.239 0.000 1.335 228 I CB -0.942 37.158 38.000 0.167 0.000 1.031 228 I HN 0.309 nan 8.210 nan 0.000 0.420 229 D N 1.185 121.681 120.400 0.161 0.000 2.087 229 D HA -0.186 4.453 4.640 -0.003 0.000 0.192 229 D C 1.897 178.240 176.300 0.071 0.000 0.993 229 D CA 1.408 55.461 54.000 0.088 0.000 0.828 229 D CB -0.435 40.388 40.800 0.039 0.000 0.968 229 D HN 0.371 nan 8.370 nan 0.000 0.448 230 N N 0.302 119.035 118.700 0.055 0.000 2.331 230 N HA -0.003 4.735 4.740 -0.003 0.000 0.180 230 N C 2.053 177.654 175.510 0.152 0.000 1.019 230 N CA 0.090 53.125 53.050 -0.026 0.000 0.881 230 N CB -0.156 38.084 38.487 -0.411 0.000 0.972 230 N HN 0.218 nan 8.380 nan 0.000 0.435 231 L N 0.854 122.262 121.223 0.308 0.000 2.141 231 L HA -0.077 4.262 4.340 -0.003 0.000 0.209 231 L C 1.960 178.941 176.870 0.185 0.000 1.094 231 L CA 1.002 56.031 54.840 0.315 0.000 0.763 231 L CB -0.109 42.130 42.059 0.301 0.000 0.908 231 L HN 0.071 nan 8.230 nan 0.000 0.437 232 K N -0.198 120.285 120.400 0.138 0.000 2.362 232 K HA -0.065 4.253 4.320 -0.003 0.000 0.200 232 K C 1.840 178.490 176.600 0.083 0.000 1.046 232 K CA 0.900 57.243 56.287 0.094 0.000 0.952 232 K CB 0.128 32.673 32.500 0.074 0.000 0.753 232 K HN 0.358 nan 8.250 nan 0.000 0.466 233 I N -0.180 120.445 120.570 0.090 0.000 2.927 233 I HA -0.151 4.018 4.170 -0.003 0.000 0.268 233 I C 2.491 178.669 176.117 0.101 0.000 1.153 233 I CA 0.404 61.749 61.300 0.074 0.000 1.459 233 I CB -0.016 38.010 38.000 0.044 0.000 1.149 233 I HN 0.170 nan 8.210 nan 0.000 0.443 234 Q N 1.236 121.125 119.800 0.147 0.000 2.077 234 Q HA -0.242 4.096 4.340 -0.003 0.000 0.206 234 Q C 2.335 178.434 176.000 0.164 0.000 0.989 234 Q CA 1.957 57.871 55.803 0.186 0.000 0.853 234 Q CB -0.014 28.895 28.738 0.285 0.000 0.907 234 Q HN 0.436 nan 8.270 nan 0.000 0.418 235 M N -0.006 119.683 119.600 0.148 0.000 2.358 235 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 235 M C 1.485 177.838 176.300 0.088 0.000 1.064 235 M CA 0.931 56.301 55.300 0.117 0.000 1.093 235 M CB 0.000 32.655 32.600 0.090 0.000 1.401 235 M HN 0.118 nan 8.290 nan 0.000 0.440 236 E N 0.195 120.443 120.200 0.080 0.000 2.299 236 E HA 0.042 4.391 4.350 -0.003 0.000 0.193 236 E C 0.604 177.239 176.600 0.059 0.000 0.998 236 E CA 0.272 56.707 56.400 0.059 0.000 0.851 236 E CB -0.024 29.706 29.700 0.050 0.000 0.795 236 E HN 0.362 nan 8.360 nan 0.000 0.492 237 R N 1.582 122.131 120.500 0.082 0.000 2.734 237 R HA -0.004 4.334 4.340 -0.003 0.000 0.266 237 R C 0.536 176.874 176.300 0.063 0.000 1.044 237 R CA 0.177 56.331 56.100 0.091 0.000 1.128 237 R CB 0.416 30.799 30.300 0.139 0.000 1.010 237 R HN -0.013 nan 8.270 nan 0.000 0.461 238 E N 1.778 121.991 120.200 0.021 0.000 2.366 238 E HA -0.013 4.335 4.350 -0.003 0.000 0.266 238 E C -0.797 175.709 176.600 -0.156 0.000 1.051 238 E CA -0.159 56.176 56.400 -0.108 0.000 0.884 238 E CB 0.767 30.333 29.700 -0.225 0.000 1.006 238 E HN 0.432 nan 8.360 nan 0.000 0.417 239 Q N 2.139 121.823 119.800 -0.193 0.000 2.235 239 Q HA 0.361 4.700 4.340 -0.003 0.000 0.256 239 Q C -0.962 174.857 176.000 -0.302 0.000 0.951 239 Q CA -0.635 55.124 55.803 -0.072 0.000 0.890 239 Q CB 1.234 30.000 28.738 0.047 0.000 1.279 239 Q HN 0.395 nan 8.270 nan 0.000 0.444 240 F N -0.258 119.758 119.950 0.110 0.000 2.629 240 F HA 0.372 4.900 4.527 0.003 0.000 0.386 240 F C 0.601 176.466 175.800 0.109 0.000 1.135 240 F CA -1.001 57.061 58.000 0.103 0.000 1.116 240 F CB 0.689 39.758 39.000 0.116 0.000 1.426 240 F HN 0.285 nan 8.300 nan 0.000 0.501 241 E N 0.387 120.775 120.200 0.314 0.000 2.283 241 E HA 0.477 4.825 4.350 -0.003 0.000 0.271 241 E C -0.639 176.076 176.600 0.192 0.000 1.031 241 E CA -0.712 55.808 56.400 0.200 0.000 0.868 241 E CB 1.473 31.260 29.700 0.145 0.000 1.094 241 E HN 0.581 nan 8.360 nan 0.000 0.401 242 A N 4.502 127.403 122.820 0.134 0.000 2.484 242 A HA 0.244 4.562 4.320 -0.003 0.000 0.268 242 A C -1.844 175.766 177.584 0.043 0.000 1.114 242 A CA -0.939 51.148 52.037 0.085 0.000 0.780 242 A CB -0.613 18.424 19.000 0.060 0.000 1.061 242 A HN 0.277 nan 8.150 nan 0.000 0.505 243 P HA 0.086 nan 4.420 nan 0.000 0.271 243 P C -0.342 176.914 177.300 -0.074 0.000 1.216 243 P CA -0.232 62.843 63.100 -0.041 0.000 0.771 243 P CB 0.768 32.377 31.700 -0.152 0.000 0.864 244 E N 2.564 122.744 120.200 -0.034 0.000 2.290 244 E HA 0.122 4.471 4.350 -0.003 0.000 0.277 244 E C -0.741 175.838 176.600 -0.035 0.000 1.035 244 E CA -0.712 55.675 56.400 -0.022 0.000 0.873 244 E CB 0.497 30.209 29.700 0.020 0.000 1.029 244 E HN 0.301 nan 8.360 nan 0.000 0.419 245 L N 7.056 128.244 121.223 -0.058 0.000 2.290 245 L HA 0.311 4.649 4.340 -0.003 0.000 0.284 245 L C -1.311 175.586 176.870 0.044 0.000 1.078 245 L CA -0.271 54.538 54.840 -0.052 0.000 0.815 245 L CB 0.510 42.495 42.059 -0.123 0.000 1.162 245 L HN 0.566 nan 8.230 nan 0.000 0.435 246 W N 7.365 128.632 121.300 -0.055 0.000 2.391 246 W HA 0.686 5.386 4.660 0.067 0.000 0.311 246 W C -1.206 175.281 176.519 -0.054 0.000 1.087 246 W CA -0.669 56.651 57.345 -0.042 0.000 1.209 246 W CB 0.838 30.282 29.460 -0.027 0.000 1.273 246 W HN 0.449 nan 8.180 nan 0.000 0.482 247 I N 5.978 125.899 120.570 -1.083 0.000 2.509 247 I HA 0.113 4.281 4.170 -0.003 0.000 0.293 247 I C -0.056 175.084 176.117 -1.628 0.000 1.020 247 I CA -1.275 59.319 61.300 -1.176 0.000 1.088 247 I CB 1.679 39.318 38.000 -0.602 0.000 1.267 247 I HN 0.394 nan 8.210 nan 0.000 0.430 248 N N 7.466 125.288 118.700 -1.464 0.000 2.434 248 N HA 0.063 4.802 4.740 -0.003 0.000 0.268 248 N C -1.892 173.320 175.510 -0.496 0.000 1.256 248 N CA -1.157 51.354 53.050 -0.898 0.000 0.914 248 N CB 0.926 39.148 38.487 -0.442 0.000 1.088 248 N HN 0.261 nan 8.380 nan 0.000 0.478 249 P HA -0.048 nan 4.420 nan 0.000 0.221 249 P C 0.334 177.543 177.300 -0.152 0.000 1.150 249 P CA 1.000 63.988 63.100 -0.188 0.000 0.800 249 P CB 0.253 31.900 31.700 -0.088 0.000 0.787 250 E N -0.589 119.529 120.200 -0.135 0.000 2.333 250 E HA -0.043 4.305 4.350 -0.003 0.000 0.198 250 E C 0.279 176.769 176.600 -0.183 0.000 1.007 250 E CA 0.269 56.596 56.400 -0.122 0.000 0.845 250 E CB -0.285 29.365 29.700 -0.083 0.000 0.766 250 E HN 0.110 nan 8.360 nan 0.000 0.507 251 V N 1.337 121.079 119.914 -0.287 0.000 2.637 251 V HA 0.015 4.133 4.120 -0.003 0.000 0.296 251 V C 0.850 176.786 176.094 -0.264 0.000 1.046 251 V CA 0.407 62.460 62.300 -0.412 0.000 1.066 251 V CB 1.316 32.611 31.823 -0.879 0.000 0.968 251 V HN 0.109 nan 8.190 nan 0.000 0.483 252 K N 1.028 121.305 120.400 -0.206 0.000 2.550 252 K HA 0.195 4.514 4.320 -0.003 0.000 0.205 252 K C -0.049 176.537 176.600 -0.023 0.000 1.429 252 K CA -0.309 55.922 56.287 -0.092 0.000 0.997 252 K CB 0.527 32.980 32.500 -0.079 0.000 1.328 252 K HN 0.737 nan 8.250 nan 0.000 0.546 253 D N -0.195 120.180 120.400 -0.041 0.000 2.225 253 D HA 0.068 4.707 4.640 -0.003 0.000 0.249 253 D C 0.251 176.699 176.300 0.247 0.000 1.052 253 D CA -0.526 53.522 54.000 0.080 0.000 0.909 253 D CB 0.910 41.730 40.800 0.034 0.000 1.186 253 D HN -0.100 nan 8.370 nan 0.000 0.431 254 F N 2.466 122.599 119.950 0.305 0.000 2.325 254 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 254 F C 0.691 176.844 175.800 0.588 0.000 1.090 254 F CA 0.976 59.279 58.000 0.505 0.000 1.392 254 F CB -0.038 39.202 39.000 0.400 0.000 1.053 254 F HN 0.418 nan 8.300 nan 0.000 0.521 255 Y N -0.544 119.826 120.300 0.116 0.000 2.466 255 Y HA 0.135 4.683 4.550 -0.002 0.000 0.272 255 Y C 0.979 176.873 175.900 -0.011 0.000 1.169 255 Y CA -0.232 57.874 58.100 0.010 0.000 1.285 255 Y CB -0.752 37.748 38.460 0.066 0.000 1.078 255 Y HN -0.035 nan 8.280 nan 0.000 0.523 256 D N -0.373 120.067 120.400 0.067 0.000 2.561 256 D HA 0.126 4.764 4.640 -0.003 0.000 0.232 256 D C -0.608 175.520 176.300 -0.287 0.000 1.198 256 D CA 0.151 54.083 54.000 -0.114 0.000 0.826 256 D CB -0.506 40.189 40.800 -0.175 0.000 0.992 256 D HN -0.002 nan 8.370 nan 0.000 0.490 257 F N -0.220 119.681 119.950 -0.081 0.000 2.440 257 F HA 0.495 5.017 4.527 -0.009 0.000 0.328 257 F C 1.067 176.878 175.800 0.018 0.000 1.070 257 F CA -0.531 57.435 58.000 -0.056 0.000 1.011 257 F CB 1.873 40.850 39.000 -0.037 0.000 1.226 257 F HN -0.376 nan 8.300 nan 0.000 0.491 258 T N 1.359 116.088 114.554 0.291 0.000 2.900 258 T HA 0.289 4.637 4.350 -0.003 0.000 0.303 258 T C 0.591 175.515 174.700 0.373 0.000 1.142 258 T CA -0.479 61.762 62.100 0.234 0.000 1.007 258 T CB 1.098 70.046 68.868 0.134 0.000 1.156 258 T HN 0.515 nan 8.240 nan 0.000 0.490 259 I N 2.210 122.949 120.570 0.282 0.000 2.248 259 I HA -0.100 4.068 4.170 -0.003 0.000 0.248 259 I C 1.756 178.125 176.117 0.419 0.000 1.107 259 I CA 1.955 63.443 61.300 0.313 0.000 1.373 259 I CB -0.169 37.917 38.000 0.144 0.000 1.055 259 I HN 0.700 nan 8.210 nan 0.000 0.418 260 D N 0.227 120.806 120.400 0.298 0.000 2.263 260 D HA -0.166 4.473 4.640 -0.003 0.000 0.208 260 D C 1.175 177.689 176.300 0.357 0.000 0.971 260 D CA 0.999 55.167 54.000 0.279 0.000 0.867 260 D CB -0.276 40.633 40.800 0.181 0.000 0.929 260 D HN 0.461 nan 8.370 nan 0.000 0.492 261 D N -0.253 120.319 120.400 0.287 0.000 2.392 261 D HA -0.013 4.625 4.640 -0.003 0.000 0.228 261 D C -0.012 176.123 176.300 -0.274 0.000 1.003 261 D CA 0.486 54.482 54.000 -0.006 0.000 0.917 261 D CB 0.071 40.723 40.800 -0.246 0.000 0.890 261 D HN 0.183 nan 8.370 nan 0.000 0.532 262 F N -0.071 120.065 119.950 0.310 0.000 2.577 262 F HA 0.477 4.995 4.527 -0.015 0.000 0.318 262 F C 0.297 176.366 175.800 0.449 0.000 1.065 262 F CA -1.036 57.145 58.000 0.302 0.000 0.929 262 F CB 2.102 41.231 39.000 0.215 0.000 1.237 262 F HN -0.516 nan 8.300 nan 0.000 0.468 263 K N 1.922 122.666 120.400 0.574 0.000 2.579 263 K HA 0.424 4.743 4.320 -0.003 0.000 0.257 263 K C -2.250 174.428 176.600 0.130 0.000 0.950 263 K CA -0.728 55.803 56.287 0.407 0.000 0.862 263 K CB 1.860 34.560 32.500 0.335 0.000 1.317 263 K HN 0.576 nan 8.250 nan 0.000 0.436 264 L N 6.027 127.169 121.223 -0.134 0.000 2.302 264 L HA 0.388 4.726 4.340 -0.003 0.000 0.285 264 L C -0.926 175.889 176.870 -0.092 0.000 1.090 264 L CA -0.414 54.206 54.840 -0.367 0.000 0.866 264 L CB 0.245 41.634 42.059 -1.116 0.000 1.244 264 L HN 0.527 nan 8.230 nan 0.000 0.435 265 I N 5.619 126.169 120.570 -0.033 0.000 2.533 265 I HA 0.116 4.284 4.170 -0.003 0.000 0.284 265 I C 0.670 176.802 176.117 0.024 0.000 1.109 265 I CA 0.312 61.621 61.300 0.014 0.000 1.412 265 I CB -0.292 37.722 38.000 0.023 0.000 1.396 265 I HN 0.597 nan 8.210 nan 0.000 0.543 266 N N 5.233 123.968 118.700 0.059 0.000 2.537 266 N HA -0.280 4.458 4.740 -0.003 0.000 0.286 266 N C -1.155 174.439 175.510 0.140 0.000 1.245 266 N CA 0.390 53.488 53.050 0.079 0.000 0.704 266 N CB -0.580 37.944 38.487 0.060 0.000 0.910 266 N HN 0.457 nan 8.380 nan 0.000 0.542 267 Y N 2.850 123.139 120.300 -0.019 0.000 2.921 267 Y HA 0.324 4.866 4.550 -0.013 0.000 0.346 267 Y C 0.217 176.052 175.900 -0.109 0.000 1.182 267 Y CA -0.967 57.124 58.100 -0.015 0.000 1.319 267 Y CB 0.064 38.551 38.460 0.045 0.000 1.403 267 Y HN 0.057 nan 8.280 nan 0.000 0.554 268 K N 5.155 125.503 120.400 -0.088 0.000 2.298 268 K HA 0.241 4.560 4.320 -0.003 0.000 0.280 268 K C -0.240 175.721 176.600 -1.065 0.000 1.032 268 K CA -0.064 55.919 56.287 -0.507 0.000 0.958 268 K CB 0.647 33.032 32.500 -0.191 0.000 0.978 268 K HN 0.692 nan 8.250 nan 0.000 0.472 269 H N -0.980 117.312 119.070 -1.296 0.000 2.960 269 H HA 0.361 4.913 4.556 -0.006 0.000 0.323 269 H C -0.189 174.640 175.328 -0.831 0.000 1.326 269 H CA -1.244 53.987 56.048 -1.363 0.000 1.124 269 H CB 0.614 29.916 29.762 -0.766 0.000 1.853 269 H HN 0.679 nan 8.280 nan 0.000 0.536 270 G N 0.163 108.974 108.800 0.018 0.000 2.653 270 G HA2 0.130 4.089 3.960 -0.003 0.000 0.265 270 G HA3 0.130 4.089 3.960 -0.003 0.000 0.265 270 G C -0.271 174.727 174.900 0.164 0.000 1.237 270 G CA -0.062 45.173 45.100 0.226 0.000 0.946 270 G HN 0.627 nan 8.290 nan 0.000 0.522 271 D N -0.815 119.659 120.400 0.124 0.000 2.158 271 D HA 0.332 4.971 4.640 -0.003 0.000 0.275 271 D C 0.402 176.737 176.300 0.057 0.000 1.170 271 D CA 0.296 54.344 54.000 0.081 0.000 1.007 271 D CB 0.244 41.076 40.800 0.054 0.000 1.144 271 D HN 0.289 nan 8.370 nan 0.000 0.509 272 K N -0.141 120.275 120.400 0.028 0.000 2.207 272 K HA 0.560 4.878 4.320 -0.003 0.000 0.255 272 K C -1.418 175.167 176.600 -0.025 0.000 0.941 272 K CA -0.404 55.887 56.287 0.006 0.000 0.825 272 K CB 0.798 33.296 32.500 -0.003 0.000 1.119 272 K HN 0.250 nan 8.250 nan 0.000 0.430 273 L N 4.161 125.360 121.223 -0.040 0.000 2.365 273 L HA 0.466 4.805 4.340 -0.003 0.000 0.273 273 L C -1.191 175.530 176.870 -0.248 0.000 1.000 273 L CA -1.431 53.303 54.840 -0.176 0.000 0.819 273 L CB 1.684 43.642 42.059 -0.169 0.000 1.284 273 L HN 0.454 nan 8.230 nan 0.000 0.418 274 L N 3.505 124.502 121.223 -0.377 0.000 2.265 274 L HA 0.517 4.855 4.340 -0.003 0.000 0.289 274 L C -1.123 175.453 176.870 -0.491 0.000 1.033 274 L CA -0.060 54.603 54.840 -0.294 0.000 0.814 274 L CB 0.735 42.683 42.059 -0.184 0.000 1.203 274 L HN 0.237 nan 8.230 nan 0.000 0.423 275 F N 3.622 123.499 119.950 -0.121 0.000 2.449 275 F HA 0.371 4.896 4.527 -0.004 0.000 0.342 275 F C 0.563 176.257 175.800 -0.176 0.000 1.127 275 F CA -0.798 57.041 58.000 -0.269 0.000 0.975 275 F CB 1.344 40.180 39.000 -0.274 0.000 1.146 275 F HN 0.496 nan 8.300 nan 0.000 0.444 276 E N 2.148 122.340 120.200 -0.013 0.000 2.354 276 E HA 0.356 4.705 4.350 -0.003 0.000 0.269 276 E C -0.720 176.046 176.600 0.277 0.000 1.036 276 E CA -0.566 55.889 56.400 0.091 0.000 0.876 276 E CB 1.466 31.169 29.700 0.005 0.000 1.009 276 E HN 0.278 nan 8.360 nan 0.000 0.416 277 V N 1.564 121.604 119.914 0.210 0.000 2.686 277 V HA 0.440 4.558 4.120 -0.003 0.000 0.295 277 V C 0.182 176.397 176.094 0.202 0.000 1.055 277 V CA 0.024 62.426 62.300 0.170 0.000 1.050 277 V CB 0.921 32.792 31.823 0.080 0.000 0.984 277 V HN 0.859 nan 8.190 nan 0.000 0.482 278 A N 4.773 127.592 122.820 -0.002 0.000 2.422 278 A HA 0.894 5.212 4.320 -0.003 0.000 0.302 278 A C -0.742 176.710 177.584 -0.218 0.000 1.041 278 A CA -0.382 51.535 52.037 -0.199 0.000 0.708 278 A CB 1.926 20.470 19.000 -0.760 0.000 1.257 278 A HN 1.285 nan 8.150 nan 0.000 0.414 279 V N 0.000 119.819 119.914 -0.159 0.000 2.409 279 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 279 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 279 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556