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 3bkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKRLDYITDL XALGPTANAR TIQRRQTAHR LAIAEAWQVK PGEKILEIGC DATA SEQUENCE GQGDLSAVLA DQVGSSGHVT GIDIASPDYG APLTLGQAWN HLLAGPLGDR DATA SEQUENCE LTVHFNTNLS DDLGPIADQH FDRVVLAHSL WYFASANALA LLFKNXAAVC DATA SEQUENCE DHVDVAEWSX QPTALDQIGH LQAAXIQGLL YAIAPSDVAN IRTLITPDTL DATA SEQUENCE AQIAHDNTWT YTAGTIVEDP TLDDAHWEIA TTNALLTELK LSTDLRDRVK DATA SEQUENCE PLLEAXSHNG TASLATFTGR ITF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.028 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 K N 1.492 121.908 120.400 0.027 0.000 2.113 3 K HA -0.152 4.157 4.320 -0.018 0.000 0.208 3 K C 1.836 178.482 176.600 0.076 0.000 1.047 3 K CA 1.705 58.017 56.287 0.040 0.000 0.928 3 K CB 0.110 32.621 32.500 0.018 0.000 0.716 3 K HN 0.279 nan 8.250 nan 0.000 0.446 4 R N 0.409 120.946 120.500 0.062 0.000 2.092 4 R HA -0.136 4.193 4.340 -0.018 0.000 0.231 4 R C 2.317 178.689 176.300 0.121 0.000 1.119 4 R CA 1.162 57.322 56.100 0.100 0.000 0.970 4 R CB -0.254 30.077 30.300 0.052 0.000 0.864 4 R HN 0.182 nan 8.270 nan 0.000 0.440 5 L N 1.550 122.814 121.223 0.067 0.000 1.989 5 L HA -0.193 4.136 4.340 -0.018 0.000 0.211 5 L C 1.494 178.392 176.870 0.046 0.000 1.071 5 L CA 2.003 56.870 54.840 0.045 0.000 0.749 5 L CB -0.618 41.458 42.059 0.027 0.000 0.890 5 L HN 0.151 nan 8.230 nan 0.000 0.431 6 D N -1.732 118.702 120.400 0.057 0.000 2.144 6 D HA -0.245 4.384 4.640 -0.018 0.000 0.200 6 D C 2.002 178.342 176.300 0.067 0.000 0.978 6 D CA 1.540 55.569 54.000 0.050 0.000 0.833 6 D CB -0.181 40.648 40.800 0.049 0.000 0.961 6 D HN 0.484 nan 8.370 nan 0.000 0.470 7 Y N 1.850 122.149 120.300 -0.002 0.000 2.097 7 Y HA -0.201 4.338 4.550 -0.019 0.000 0.282 7 Y C 2.197 178.095 175.900 -0.003 0.000 1.152 7 Y CA 1.404 59.503 58.100 -0.002 0.000 1.136 7 Y CB -0.475 37.983 38.460 -0.003 0.000 0.975 7 Y HN -0.113 nan 8.280 nan 0.000 0.498 8 I N -0.898 119.606 120.570 -0.111 0.000 2.353 8 I HA -0.263 3.896 4.170 -0.018 0.000 0.248 8 I C 2.219 178.235 176.117 -0.167 0.000 1.119 8 I CA 1.491 62.664 61.300 -0.210 0.000 1.417 8 I CB -0.719 37.257 38.000 -0.041 0.000 1.078 8 I HN 0.187 nan 8.210 nan 0.000 0.421 9 T N 0.419 114.920 114.554 -0.088 0.000 2.665 9 T HA -0.209 4.130 4.350 -0.018 0.000 0.268 9 T C 1.387 176.031 174.700 -0.094 0.000 1.035 9 T CA 1.736 63.795 62.100 -0.069 0.000 1.151 9 T CB -0.345 68.505 68.868 -0.030 0.000 0.862 9 T HN 0.307 nan 8.240 nan 0.000 0.438 10 D N 0.700 121.036 120.400 -0.107 0.000 2.378 10 D HA 0.098 4.727 4.640 -0.018 0.000 0.222 10 D C 0.911 177.140 176.300 -0.119 0.000 0.980 10 D CA 0.295 54.236 54.000 -0.097 0.000 0.907 10 D CB -0.239 40.521 40.800 -0.067 0.000 0.899 10 D HN 0.382 nan 8.370 nan 0.000 0.527 14 L N 2.308 123.398 121.223 -0.222 0.000 2.331 14 L HA 0.716 5.045 4.340 -0.018 0.000 0.275 14 L C 1.272 178.088 176.870 -0.089 0.000 1.022 14 L CA -0.781 53.988 54.840 -0.119 0.000 0.812 14 L CB 1.878 43.887 42.059 -0.084 0.000 1.257 14 L HN 0.951 nan 8.230 nan 0.000 0.435 15 G N 1.174 109.936 108.800 -0.064 0.000 2.684 15 G HA2 0.276 4.225 3.960 -0.018 0.000 0.255 15 G HA3 0.276 4.225 3.960 -0.018 0.000 0.255 15 G C -1.688 173.190 174.900 -0.036 0.000 1.219 15 G CA -0.633 44.437 45.100 -0.050 0.000 0.901 15 G HN 0.580 nan 8.290 nan 0.000 0.548 16 P HA 0.098 nan 4.420 nan 0.000 0.261 16 P C 0.811 178.103 177.300 -0.013 0.000 1.268 16 P CA 0.211 63.299 63.100 -0.021 0.000 0.833 16 P CB 0.084 31.771 31.700 -0.021 0.000 1.231 17 T N -3.453 111.096 114.554 -0.009 0.000 2.849 17 T HA 0.524 4.863 4.350 -0.018 0.000 0.284 17 T C 1.539 176.243 174.700 0.007 0.000 1.004 17 T CA -0.041 62.060 62.100 0.001 0.000 1.021 17 T CB 1.303 70.175 68.868 0.007 0.000 1.013 17 T HN -0.035 nan 8.240 nan 0.000 0.527 18 A N 1.848 124.673 122.820 0.009 0.000 1.883 18 A HA -0.114 4.195 4.320 -0.018 0.000 0.217 18 A C 2.066 179.660 177.584 0.015 0.000 1.186 18 A CA 1.394 53.437 52.037 0.009 0.000 0.624 18 A CB -0.872 18.133 19.000 0.008 0.000 0.822 18 A HN 0.847 nan 8.150 nan 0.000 0.444 19 N N -0.059 118.657 118.700 0.027 0.000 2.362 19 N HA 0.252 4.981 4.740 -0.018 0.000 0.204 19 N C 1.394 176.932 175.510 0.046 0.000 1.166 19 N CA 0.738 53.811 53.050 0.037 0.000 0.831 19 N CB 0.015 38.534 38.487 0.052 0.000 1.008 19 N HN 0.487 nan 8.380 nan 0.000 0.472 20 A N 1.295 124.134 122.820 0.033 0.000 1.883 20 A HA -0.184 4.125 4.320 -0.018 0.000 0.217 20 A C 2.299 179.899 177.584 0.026 0.000 1.186 20 A CA 1.276 53.331 52.037 0.030 0.000 0.624 20 A CB -0.360 18.642 19.000 0.003 0.000 0.822 20 A HN 0.244 nan 8.150 nan 0.000 0.444 21 R N -0.676 119.831 120.500 0.012 0.000 2.090 21 R HA -0.107 4.222 4.340 -0.018 0.000 0.228 21 R C 2.449 178.757 176.300 0.014 0.000 1.110 21 R CA 1.966 58.069 56.100 0.005 0.000 0.973 21 R CB -0.471 29.827 30.300 -0.003 0.000 0.869 21 R HN 0.704 nan 8.270 nan 0.000 0.440 22 T N -1.099 113.467 114.554 0.020 0.000 2.788 22 T HA -0.093 4.246 4.350 -0.018 0.000 0.268 22 T C 1.969 176.686 174.700 0.029 0.000 1.044 22 T CA 1.221 63.332 62.100 0.019 0.000 1.139 22 T CB -0.297 68.580 68.868 0.016 0.000 0.867 22 T HN 0.188 nan 8.240 nan 0.000 0.454 23 I N 1.304 121.906 120.570 0.054 0.000 2.163 23 I HA -0.139 4.020 4.170 -0.018 0.000 0.240 23 I C 3.015 179.183 176.117 0.084 0.000 1.081 23 I CA 1.604 62.956 61.300 0.087 0.000 1.353 23 I CB -0.463 37.648 38.000 0.185 0.000 1.054 23 I HN 0.268 nan 8.210 nan 0.000 0.407 24 Q N 1.226 121.067 119.800 0.069 0.000 2.096 24 Q HA -0.258 4.071 4.340 -0.018 0.000 0.204 24 Q C 2.244 178.262 176.000 0.031 0.000 0.982 24 Q CA 1.796 57.628 55.803 0.047 0.000 0.850 24 Q CB -0.314 28.429 28.738 0.010 0.000 0.901 24 Q HN 0.260 nan 8.270 nan 0.000 0.422 25 R N -0.529 119.983 120.500 0.020 0.000 2.096 25 R HA -0.085 4.244 4.340 -0.018 0.000 0.235 25 R C 2.248 178.560 176.300 0.020 0.000 1.127 25 R CA 1.435 57.543 56.100 0.014 0.000 0.968 25 R CB -0.025 30.281 30.300 0.010 0.000 0.861 25 R HN 0.247 nan 8.270 nan 0.000 0.440 26 R N -0.171 120.340 120.500 0.019 0.000 2.081 26 R HA -0.118 4.211 4.340 -0.018 0.000 0.235 26 R C 2.377 178.701 176.300 0.040 0.000 1.131 26 R CA 1.272 57.380 56.100 0.013 0.000 0.960 26 R CB -0.199 30.088 30.300 -0.022 0.000 0.856 26 R HN 0.305 nan 8.270 nan 0.000 0.436 27 Q N -0.068 119.766 119.800 0.057 0.000 2.084 27 Q HA -0.100 4.229 4.340 -0.018 0.000 0.202 27 Q C 2.115 178.170 176.000 0.092 0.000 0.978 27 Q CA 1.794 57.654 55.803 0.096 0.000 0.844 27 Q CB -0.441 28.370 28.738 0.122 0.000 0.898 27 Q HN 0.328 nan 8.270 nan 0.000 0.426 28 T N 1.500 116.084 114.554 0.050 0.000 2.708 28 T HA -0.094 4.245 4.350 -0.018 0.000 0.266 28 T C 1.895 176.608 174.700 0.021 0.000 1.037 28 T CA 1.425 63.538 62.100 0.022 0.000 1.146 28 T CB -0.290 68.577 68.868 -0.002 0.000 0.865 28 T HN 0.421 nan 8.240 nan 0.000 0.435 29 A N 1.080 123.920 122.820 0.033 0.000 1.940 29 A HA -0.222 4.087 4.320 -0.018 0.000 0.219 29 A C 2.032 179.638 177.584 0.035 0.000 1.176 29 A CA 2.342 54.395 52.037 0.027 0.000 0.631 29 A CB -0.923 18.095 19.000 0.031 0.000 0.814 29 A HN 0.656 nan 8.150 nan 0.000 0.446 30 H N -0.337 118.706 119.070 -0.045 0.000 2.357 30 H HA -0.030 4.515 4.556 -0.018 0.000 0.301 30 H C 2.152 177.409 175.328 -0.120 0.000 1.082 30 H CA 1.784 57.791 56.048 -0.068 0.000 1.342 30 H CB 0.041 29.779 29.762 -0.039 0.000 1.389 30 H HN 0.272 nan 8.280 nan 0.000 0.511 31 R N 0.257 120.677 120.500 -0.133 0.000 2.092 31 R HA -0.038 4.291 4.340 -0.018 0.000 0.231 31 R C 2.611 178.774 176.300 -0.228 0.000 1.119 31 R CA 0.849 56.812 56.100 -0.230 0.000 0.970 31 R CB -1.039 29.201 30.300 -0.100 0.000 0.864 31 R HN 0.393 nan 8.270 nan 0.000 0.440 32 L N 0.493 121.635 121.223 -0.136 0.000 2.083 32 L HA -0.139 4.190 4.340 -0.018 0.000 0.209 32 L C 2.516 179.288 176.870 -0.163 0.000 1.083 32 L CA 1.438 56.209 54.840 -0.114 0.000 0.752 32 L CB -0.557 41.470 42.059 -0.053 0.000 0.899 32 L HN 0.155 nan 8.230 nan 0.000 0.433 33 A N 0.025 122.726 122.820 -0.197 0.000 1.898 33 A HA -0.137 4.173 4.320 -0.018 0.000 0.216 33 A C 2.210 179.588 177.584 -0.344 0.000 1.181 33 A CA 1.283 53.193 52.037 -0.211 0.000 0.620 33 A CB -0.533 18.367 19.000 -0.167 0.000 0.819 33 A HN 0.332 nan 8.150 nan 0.000 0.442 34 I N -0.246 120.003 120.570 -0.536 0.000 2.142 34 I HA -0.274 3.885 4.170 -0.018 0.000 0.240 34 I C 3.027 178.596 176.117 -0.913 0.000 1.078 34 I CA 1.050 61.834 61.300 -0.860 0.000 1.343 34 I CB -0.453 36.905 38.000 -1.070 0.000 1.046 34 I HN 0.360 nan 8.210 nan 0.000 0.405 35 A N 0.653 123.133 122.820 -0.567 0.000 1.892 35 A HA -0.313 3.996 4.320 -0.018 0.000 0.218 35 A C 2.198 179.725 177.584 -0.095 0.000 1.188 35 A CA 2.353 54.264 52.037 -0.209 0.000 0.631 35 A CB -0.678 18.273 19.000 -0.082 0.000 0.822 35 A HN 0.464 nan 8.150 nan 0.000 0.447 36 E N 0.303 120.422 120.200 -0.134 0.000 2.085 36 E HA -0.094 4.245 4.350 -0.018 0.000 0.194 36 E C 1.982 178.540 176.600 -0.070 0.000 0.994 36 E CA 1.795 58.149 56.400 -0.076 0.000 0.801 36 E CB -0.542 29.110 29.700 -0.079 0.000 0.743 36 E HN 0.480 nan 8.360 nan 0.000 0.453 37 A N 0.161 122.885 122.820 -0.159 0.000 1.877 37 A HA -0.160 4.149 4.320 -0.018 0.000 0.216 37 A C 1.932 179.547 177.584 0.051 0.000 1.186 37 A CA 1.514 53.485 52.037 -0.109 0.000 0.620 37 A CB -1.178 17.688 19.000 -0.222 0.000 0.822 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 W N -0.932 120.324 121.300 -0.072 0.000 2.525 38 W HA 0.076 4.727 4.660 -0.016 0.000 0.259 38 W C 0.482 176.969 176.519 -0.053 0.000 1.253 38 W CA 0.902 58.208 57.345 -0.065 0.000 1.262 38 W CB -0.594 28.831 29.460 -0.057 0.000 1.122 38 W HN 0.488 nan 8.180 nan 0.000 0.607 39 Q N -0.982 118.916 119.800 0.163 0.000 2.478 39 Q HA -0.161 4.168 4.340 -0.018 0.000 0.286 39 Q C -0.161 175.897 176.000 0.097 0.000 1.299 39 Q CA 0.575 56.429 55.803 0.085 0.000 0.826 39 Q CB -2.255 26.510 28.738 0.044 0.000 1.199 39 Q HN -0.002 nan 8.270 nan 0.000 0.451 40 V N 1.367 121.364 119.914 0.139 0.000 2.540 40 V HA -0.015 4.094 4.120 -0.018 0.000 0.297 40 V C 1.030 177.170 176.094 0.076 0.000 1.024 40 V CA 0.818 63.192 62.300 0.124 0.000 1.105 40 V CB 0.711 32.633 31.823 0.164 0.000 0.938 40 V HN 0.063 nan 8.190 nan 0.000 0.482 41 K N 5.360 125.799 120.400 0.065 0.000 2.166 41 K HA 0.500 4.809 4.320 -0.018 0.000 0.245 41 K C -2.595 174.033 176.600 0.048 0.000 0.967 41 K CA -2.189 54.126 56.287 0.047 0.000 0.863 41 K CB 1.578 34.101 32.500 0.038 0.000 1.107 41 K HN 0.280 nan 8.250 nan 0.000 0.436 42 P HA 0.017 nan 4.420 nan 0.000 0.266 42 P C 0.613 177.938 177.300 0.041 0.000 1.195 42 P CA 0.850 63.972 63.100 0.038 0.000 0.768 42 P CB 0.420 32.136 31.700 0.027 0.000 0.838 43 G N 1.270 110.100 108.800 0.049 0.000 2.232 43 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.226 43 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.226 43 G C 0.058 174.997 174.900 0.066 0.000 0.996 43 G CA -0.376 44.754 45.100 0.051 0.000 0.626 43 G HN 0.545 nan 8.290 nan 0.000 0.509 44 E N 0.968 121.213 120.200 0.075 0.000 2.390 44 E HA 0.443 4.782 4.350 -0.018 0.000 0.261 44 E C -0.133 176.541 176.600 0.123 0.000 1.076 44 E CA -0.120 56.334 56.400 0.091 0.000 0.905 44 E CB 0.550 30.304 29.700 0.091 0.000 0.984 44 E HN 0.025 nan 8.360 nan 0.000 0.427 45 K N 2.747 123.236 120.400 0.148 0.000 2.293 45 K HA 0.466 4.775 4.320 -0.018 0.000 0.267 45 K C -0.418 176.369 176.600 0.312 0.000 1.010 45 K CA -0.292 56.134 56.287 0.231 0.000 0.875 45 K CB 0.872 33.477 32.500 0.174 0.000 1.106 45 K HN 0.426 nan 8.250 nan 0.000 0.450 46 I N 3.109 123.851 120.570 0.286 0.000 2.608 46 I HA 0.348 4.507 4.170 -0.018 0.000 0.295 46 I C -0.797 175.298 176.117 -0.037 0.000 1.049 46 I CA -1.377 59.997 61.300 0.123 0.000 1.063 46 I CB 1.997 40.036 38.000 0.066 0.000 1.248 46 I HN 0.251 nan 8.210 nan 0.000 0.424 47 L N 5.561 126.552 121.223 -0.386 0.000 2.313 47 L HA 0.471 4.800 4.340 -0.018 0.000 0.283 47 L C -0.468 176.231 176.870 -0.285 0.000 1.013 47 L CA 0.064 54.544 54.840 -0.600 0.000 0.816 47 L CB 1.451 42.738 42.059 -1.287 0.000 1.236 47 L HN 0.620 nan 8.230 nan 0.000 0.419 48 E N 5.731 125.844 120.200 -0.145 0.000 2.155 48 E HA 0.340 4.679 4.350 -0.018 0.000 0.264 48 E C -1.275 175.317 176.600 -0.014 0.000 0.886 48 E CA -0.789 55.591 56.400 -0.033 0.000 0.752 48 E CB 1.043 30.780 29.700 0.061 0.000 1.133 48 E HN 0.528 nan 8.360 nan 0.000 0.414 49 I N 3.735 124.319 120.570 0.023 0.000 2.312 49 I HA 0.305 4.464 4.170 -0.018 0.000 0.291 49 I C 1.006 177.200 176.117 0.129 0.000 1.031 49 I CA -0.003 61.342 61.300 0.074 0.000 1.293 49 I CB 0.284 38.366 38.000 0.136 0.000 1.403 49 I HN 0.893 nan 8.210 nan 0.000 0.484 50 G N 4.649 113.511 108.800 0.104 0.000 2.288 50 G HA2 -0.220 3.729 3.960 -0.018 0.000 0.205 50 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.205 50 G C 0.748 175.744 174.900 0.160 0.000 1.071 50 G CA -0.059 45.124 45.100 0.138 0.000 0.788 50 G HN 0.900 nan 8.290 nan 0.000 0.491 51 C N -0.860 118.525 119.300 0.142 0.000 2.448 51 C HA 0.488 4.937 4.460 -0.018 0.000 0.280 51 C C 2.768 177.947 174.990 0.316 0.000 1.398 51 C CA 0.730 59.888 59.018 0.233 0.000 1.774 51 C CB -1.250 26.656 27.740 0.277 0.000 1.888 51 C HN 2.405 nan 8.230 nan 0.000 0.519 52 G N 1.894 110.867 108.800 0.287 0.000 2.652 52 G HA2 -0.421 3.528 3.960 -0.018 0.000 0.318 52 G HA3 -0.421 3.528 3.960 -0.018 0.000 0.318 52 G C 0.742 175.953 174.900 0.518 0.000 1.295 52 G CA 1.156 46.456 45.100 0.332 0.000 0.999 52 G HN 1.042 nan 8.290 nan 0.000 0.548 53 Q N 1.579 121.594 119.800 0.358 0.000 2.415 53 Q HA 0.374 4.703 4.340 -0.018 0.000 0.206 53 Q C 1.612 177.614 176.000 0.004 0.000 0.946 53 Q CA 1.214 57.185 55.803 0.279 0.000 0.951 53 Q CB 0.038 28.853 28.738 0.129 0.000 1.026 53 Q HN 2.564 nan 8.270 nan 0.000 0.510 54 G N 0.835 109.693 108.800 0.096 0.000 2.141 54 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.231 54 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.231 54 G C 0.228 175.033 174.900 -0.158 0.000 0.984 54 G CA 0.190 45.153 45.100 -0.228 0.000 0.660 54 G HN 0.409 nan 8.290 nan 0.000 0.525 55 D N -0.176 120.204 120.400 -0.034 0.000 2.123 55 D HA -0.098 4.531 4.640 -0.018 0.000 0.196 55 D C 2.440 178.731 176.300 -0.013 0.000 0.992 55 D CA 1.486 55.474 54.000 -0.020 0.000 0.833 55 D CB -0.016 40.809 40.800 0.043 0.000 0.954 55 D HN 0.507 nan 8.370 nan 0.000 0.455 56 L N 0.550 121.789 121.223 0.027 0.000 2.095 56 L HA -0.003 4.326 4.340 -0.018 0.000 0.204 56 L C 2.160 179.051 176.870 0.034 0.000 1.080 56 L CA 1.362 56.218 54.840 0.028 0.000 0.759 56 L CB -0.450 41.647 42.059 0.064 0.000 0.914 56 L HN -0.192 nan 8.230 nan 0.000 0.439 57 S N 0.213 115.940 115.700 0.046 0.000 2.370 57 S HA -0.168 4.291 4.470 -0.018 0.000 0.226 57 S C 2.104 176.677 174.600 -0.045 0.000 1.033 57 S CA 1.190 59.420 58.200 0.050 0.000 1.011 57 S CB -0.635 62.650 63.200 0.143 0.000 0.852 57 S HN 0.678 nan 8.310 nan 0.000 0.457 58 A N 1.010 123.752 122.820 -0.129 0.000 1.902 58 A HA -0.035 4.274 4.320 -0.018 0.000 0.217 58 A C 2.354 179.903 177.584 -0.058 0.000 1.181 58 A CA 1.447 53.404 52.037 -0.134 0.000 0.623 58 A CB -0.896 18.000 19.000 -0.174 0.000 0.818 58 A HN 0.338 nan 8.150 nan 0.000 0.443 59 V N 0.161 120.052 119.914 -0.037 0.000 2.295 59 V HA -0.257 3.852 4.120 -0.018 0.000 0.246 59 V C 2.586 178.690 176.094 0.016 0.000 1.049 59 V CA 2.044 64.338 62.300 -0.010 0.000 1.024 59 V CB -0.729 31.079 31.823 -0.024 0.000 0.648 59 V HN 0.578 nan 8.190 nan 0.000 0.447 60 L N -0.008 121.233 121.223 0.031 0.000 2.083 60 L HA -0.150 4.179 4.340 -0.018 0.000 0.209 60 L C 2.709 179.606 176.870 0.045 0.000 1.083 60 L CA 1.479 56.355 54.840 0.060 0.000 0.752 60 L CB -0.842 41.274 42.059 0.095 0.000 0.899 60 L HN 0.357 nan 8.230 nan 0.000 0.433 61 A N -0.298 122.533 122.820 0.019 0.000 1.902 61 A HA -0.289 4.020 4.320 -0.018 0.000 0.217 61 A C 2.170 179.771 177.584 0.028 0.000 1.181 61 A CA 2.049 54.088 52.037 0.003 0.000 0.623 61 A CB -0.666 18.314 19.000 -0.032 0.000 0.818 61 A HN 0.495 nan 8.150 nan 0.000 0.443 62 D N -1.061 119.365 120.400 0.044 0.000 2.097 62 D HA -0.218 4.411 4.640 -0.018 0.000 0.195 62 D C 2.064 178.400 176.300 0.059 0.000 0.989 62 D CA 1.762 55.809 54.000 0.080 0.000 0.827 62 D CB -0.069 40.802 40.800 0.118 0.000 0.966 62 D HN 0.591 nan 8.370 nan 0.000 0.456 63 Q N 0.191 120.022 119.800 0.050 0.000 2.124 63 Q HA -0.130 4.199 4.340 -0.018 0.000 0.202 63 Q C 2.311 178.339 176.000 0.047 0.000 0.977 63 Q CA 1.746 57.577 55.803 0.046 0.000 0.850 63 Q CB 0.083 28.851 28.738 0.050 0.000 0.901 63 Q HN 0.330 nan 8.270 nan 0.000 0.429 64 V N -3.260 116.685 119.914 0.052 0.000 3.306 64 V HA 0.306 4.415 4.120 -0.018 0.000 0.264 64 V C 0.931 177.054 176.094 0.049 0.000 1.149 64 V CA 0.621 62.955 62.300 0.056 0.000 1.143 64 V CB -1.036 30.828 31.823 0.069 0.000 0.767 64 V HN 0.430 nan 8.190 nan 0.000 0.476 65 G N 0.972 109.797 108.800 0.042 0.000 2.828 65 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.463 65 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.463 65 G C 0.578 175.503 174.900 0.042 0.000 1.394 65 G CA 0.503 45.625 45.100 0.036 0.000 0.862 65 G HN 1.519 nan 8.290 nan 0.000 0.540 66 S N -1.186 114.536 115.700 0.038 0.000 2.469 66 S HA -0.039 4.420 4.470 -0.018 0.000 0.238 66 S C 2.280 176.915 174.600 0.057 0.000 0.998 66 S CA 2.128 60.355 58.200 0.044 0.000 0.957 66 S CB -0.283 62.938 63.200 0.036 0.000 0.764 66 S HN 2.273 nan 8.310 nan 0.000 0.514 67 S N 0.190 115.923 115.700 0.055 0.000 2.556 67 S HA 0.446 4.905 4.470 -0.018 0.000 0.216 67 S C 0.933 175.583 174.600 0.083 0.000 0.970 67 S CA -0.149 58.089 58.200 0.062 0.000 0.912 67 S CB -0.256 62.971 63.200 0.044 0.000 0.790 67 S HN 0.642 nan 8.310 nan 0.000 0.504 68 G N -0.065 108.789 108.800 0.090 0.000 2.522 68 G HA2 0.596 4.545 3.960 -0.018 0.000 0.304 68 G HA3 0.596 4.545 3.960 -0.018 0.000 0.304 68 G C -1.232 173.772 174.900 0.174 0.000 1.210 68 G CA -0.667 44.502 45.100 0.114 0.000 0.960 68 G HN 0.510 nan 8.290 nan 0.000 0.497 69 H N -2.527 116.595 119.070 0.087 0.000 3.046 69 H HA 0.573 5.122 4.556 -0.012 0.000 0.361 69 H C -1.433 173.973 175.328 0.130 0.000 1.235 69 H CA -0.446 55.664 56.048 0.104 0.000 1.146 69 H CB 2.341 32.165 29.762 0.103 0.000 1.859 69 H HN 0.384 nan 8.280 nan 0.000 0.548 70 V N 3.214 123.098 119.914 -0.051 0.000 2.623 70 V HA 0.366 4.475 4.120 -0.018 0.000 0.304 70 V C -0.682 175.487 176.094 0.125 0.000 1.054 70 V CA -0.658 61.688 62.300 0.076 0.000 0.882 70 V CB 1.929 33.774 31.823 0.037 0.000 1.002 70 V HN 0.899 nan 8.190 nan 0.000 0.424 71 T N 3.700 118.350 114.554 0.161 0.000 2.770 71 T HA 0.596 4.935 4.350 -0.018 0.000 0.283 71 T C 0.337 175.029 174.700 -0.013 0.000 0.988 71 T CA -0.366 61.796 62.100 0.104 0.000 0.957 71 T CB 1.447 70.426 68.868 0.186 0.000 0.930 71 T HN 0.907 nan 8.240 nan 0.000 0.443 72 G N 3.174 111.914 108.800 -0.099 0.000 2.332 72 G HA2 0.612 4.562 3.960 -0.018 0.000 0.310 72 G HA3 0.612 4.562 3.960 -0.018 0.000 0.310 72 G C -0.625 174.101 174.900 -0.289 0.000 1.123 72 G CA -0.541 44.476 45.100 -0.139 0.000 0.873 72 G HN 0.593 nan 8.290 nan 0.000 0.460 73 I N 1.916 122.388 120.570 -0.163 0.000 2.441 73 I HA 0.507 4.666 4.170 -0.018 0.000 0.295 73 I C -0.800 175.250 176.117 -0.111 0.000 0.994 73 I CA -0.827 60.389 61.300 -0.140 0.000 1.144 73 I CB 1.855 39.817 38.000 -0.064 0.000 1.314 73 I HN 0.365 nan 8.210 nan 0.000 0.445 74 D N 4.861 125.190 120.400 -0.118 0.000 2.859 74 D HA 0.345 4.974 4.640 -0.018 0.000 0.223 74 D C 0.799 177.113 176.300 0.024 0.000 1.218 74 D CA -0.408 53.585 54.000 -0.012 0.000 0.850 74 D CB 2.662 43.507 40.800 0.076 0.000 1.656 74 D HN 0.499 nan 8.370 nan 0.000 0.484 75 I N -0.276 120.287 120.570 -0.013 0.000 2.928 75 I HA 0.256 4.415 4.170 -0.018 0.000 0.266 75 I C 0.974 177.076 176.117 -0.024 0.000 1.234 75 I CA 0.008 61.290 61.300 -0.030 0.000 1.483 75 I CB -0.077 37.873 38.000 -0.083 0.000 1.097 75 I HN 0.146 nan 8.210 nan 0.000 0.455 76 A N 1.533 124.339 122.820 -0.024 0.000 2.386 76 A HA 0.365 4.674 4.320 -0.018 0.000 0.248 76 A C 0.581 178.162 177.584 -0.004 0.000 1.082 76 A CA 0.138 52.121 52.037 -0.091 0.000 0.789 76 A CB 0.320 19.193 19.000 -0.211 0.000 1.025 76 A HN 0.455 nan 8.150 nan 0.000 0.490 77 S N 1.379 117.028 115.700 -0.085 0.000 2.585 77 S HA 0.311 4.770 4.470 -0.018 0.000 0.273 77 S C -1.233 173.117 174.600 -0.416 0.000 1.339 77 S CA -0.848 57.267 58.200 -0.142 0.000 1.028 77 S CB 0.453 63.611 63.200 -0.069 0.000 0.906 77 S HN 0.511 nan 8.310 nan 0.000 0.528 78 P HA -0.002 nan 4.420 nan 0.000 0.223 78 P C 0.113 177.202 177.300 -0.350 0.000 1.151 78 P CA 0.925 63.499 63.100 -0.877 0.000 0.787 78 P CB -0.018 31.330 31.700 -0.588 0.000 0.788 79 D N -1.869 118.419 120.400 -0.187 0.000 2.328 79 D HA -0.019 4.610 4.640 -0.018 0.000 0.221 79 D C 0.372 176.643 176.300 -0.048 0.000 1.072 79 D CA -0.090 53.853 54.000 -0.094 0.000 0.850 79 D CB -0.401 40.361 40.800 -0.064 0.000 0.922 79 D HN 0.236 nan 8.370 nan 0.000 0.516 80 Y N 1.739 121.944 120.300 -0.159 0.000 2.319 80 Y HA 0.375 4.914 4.550 -0.018 0.000 0.328 80 Y C 0.749 176.592 175.900 -0.094 0.000 1.133 80 Y CA 0.644 58.676 58.100 -0.114 0.000 1.265 80 Y CB 0.716 39.109 38.460 -0.111 0.000 1.218 80 Y HN 0.143 nan 8.280 nan 0.000 0.508 81 G N 2.684 110.998 108.800 -0.810 0.000 2.525 81 G HA2 0.504 4.453 3.960 -0.018 0.000 0.685 81 G HA3 0.504 4.453 3.960 -0.018 0.000 0.685 81 G C -1.968 172.722 174.900 -0.350 0.000 1.285 81 G CA -0.529 44.205 45.100 -0.611 0.000 0.849 81 G HN 1.445 nan 8.290 nan 0.000 0.653 82 A N 1.585 124.233 122.820 -0.287 0.000 2.589 82 A HA 0.914 5.223 4.320 -0.018 0.000 0.296 82 A C -0.795 176.691 177.584 -0.162 0.000 1.062 82 A CA -0.007 51.917 52.037 -0.188 0.000 0.686 82 A CB 1.447 20.344 19.000 -0.172 0.000 1.282 82 A HN 1.142 nan 8.150 nan 0.000 0.404 83 P HA 0.118 nan 4.420 nan 0.000 0.225 83 P C -0.035 177.213 177.300 -0.086 0.000 1.156 83 P CA 0.787 63.831 63.100 -0.094 0.000 0.787 83 P CB 0.038 31.695 31.700 -0.073 0.000 0.802 84 L N 0.616 121.786 121.223 -0.087 0.000 2.307 84 L HA 0.309 4.638 4.340 -0.018 0.000 0.284 84 L C 0.891 177.718 176.870 -0.070 0.000 1.023 84 L CA -0.878 53.922 54.840 -0.066 0.000 0.810 84 L CB 1.654 43.680 42.059 -0.055 0.000 1.231 84 L HN -0.079 nan 8.230 nan 0.000 0.423 85 T N -0.755 113.765 114.554 -0.057 0.000 2.813 85 T HA 0.249 4.588 4.350 -0.018 0.000 0.297 85 T C 1.353 176.060 174.700 0.012 0.000 1.036 85 T CA -0.636 61.428 62.100 -0.060 0.000 1.044 85 T CB 0.827 69.654 68.868 -0.070 0.000 0.993 85 T HN 0.477 nan 8.240 nan 0.000 0.535 86 L N 1.198 122.440 121.223 0.032 0.000 2.131 86 L HA 0.053 4.382 4.340 -0.018 0.000 0.210 86 L C 2.951 179.980 176.870 0.264 0.000 1.092 86 L CA 1.565 56.510 54.840 0.175 0.000 0.759 86 L CB -1.100 41.038 42.059 0.133 0.000 0.903 86 L HN 1.002 nan 8.230 nan 0.000 0.435 87 G N -1.000 107.793 108.800 -0.012 0.000 2.403 87 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.216 87 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.216 87 G C 1.493 176.506 174.900 0.188 0.000 1.154 87 G CA 0.094 45.261 45.100 0.112 0.000 0.784 87 G HN 0.355 nan 8.290 nan 0.000 0.538 88 Q N 0.276 120.139 119.800 0.105 0.000 2.096 88 Q HA -0.074 4.255 4.340 -0.018 0.000 0.204 88 Q C 3.009 179.089 176.000 0.133 0.000 0.982 88 Q CA 1.338 57.200 55.803 0.099 0.000 0.850 88 Q CB -0.277 28.485 28.738 0.040 0.000 0.901 88 Q HN 0.474 nan 8.270 nan 0.000 0.422 89 A N 0.153 123.050 122.820 0.130 0.000 1.877 89 A HA -0.192 4.117 4.320 -0.018 0.000 0.216 89 A C 1.624 179.251 177.584 0.071 0.000 1.186 89 A CA 1.276 53.355 52.037 0.069 0.000 0.620 89 A CB -1.003 18.027 19.000 0.049 0.000 0.822 89 A HN 0.492 nan 8.150 nan 0.000 0.443 90 W N 0.425 121.821 121.300 0.160 0.000 2.381 90 W HA -0.088 4.561 4.660 -0.019 0.000 0.301 90 W C 2.092 178.684 176.519 0.121 0.000 1.205 90 W CA 1.235 58.672 57.345 0.154 0.000 1.285 90 W CB -0.308 29.290 29.460 0.229 0.000 1.133 90 W HN 0.321 nan 8.180 nan 0.000 0.521 91 N N -0.957 117.941 118.700 0.330 0.000 2.289 91 N HA -0.216 4.513 4.740 -0.018 0.000 0.184 91 N C 1.319 176.907 175.510 0.130 0.000 1.016 91 N CA 1.726 54.897 53.050 0.203 0.000 0.872 91 N CB -0.854 37.727 38.487 0.158 0.000 0.973 91 N HN 0.338 nan 8.380 nan 0.000 0.433 92 H N 0.473 119.571 119.070 0.047 0.000 2.357 92 H HA 0.127 4.672 4.556 -0.018 0.000 0.301 92 H C 2.033 177.340 175.328 -0.036 0.000 1.082 92 H CA 1.195 57.240 56.048 -0.005 0.000 1.342 92 H CB -0.074 29.669 29.762 -0.032 0.000 1.389 92 H HN 0.071 nan 8.280 nan 0.000 0.511 93 L N -0.256 120.996 121.223 0.049 0.000 2.056 93 L HA -0.153 4.176 4.340 -0.018 0.000 0.207 93 L C 2.308 179.160 176.870 -0.030 0.000 1.078 93 L CA 0.938 55.743 54.840 -0.057 0.000 0.749 93 L CB -0.317 41.603 42.059 -0.231 0.000 0.901 93 L HN 0.329 nan 8.230 nan 0.000 0.433 94 L N -0.423 120.831 121.223 0.051 0.000 2.201 94 L HA -0.124 4.205 4.340 -0.018 0.000 0.212 94 L C 2.448 179.329 176.870 0.017 0.000 1.105 94 L CA 0.845 55.728 54.840 0.072 0.000 0.775 94 L CB -0.499 41.642 42.059 0.138 0.000 0.913 94 L HN 0.214 nan 8.230 nan 0.000 0.440 95 A N -0.418 122.384 122.820 -0.031 0.000 2.251 95 A HA 0.340 4.649 4.320 -0.018 0.000 0.209 95 A C 1.154 178.676 177.584 -0.104 0.000 1.187 95 A CA 0.552 52.551 52.037 -0.063 0.000 0.823 95 A CB -0.454 18.496 19.000 -0.084 0.000 0.846 95 A HN 0.335 nan 8.150 nan 0.000 0.486 96 G N -0.982 107.748 108.800 -0.116 0.000 2.753 96 G HA2 0.476 4.425 3.960 -0.018 0.000 0.285 96 G HA3 0.476 4.425 3.960 -0.018 0.000 0.285 96 G C -1.656 173.216 174.900 -0.046 0.000 1.344 96 G CA -0.968 44.063 45.100 -0.115 0.000 1.050 96 G HN -0.007 nan 8.290 nan 0.000 0.532 97 P HA 0.001 nan 4.420 nan 0.000 0.220 97 P C 1.435 178.757 177.300 0.037 0.000 1.148 97 P CA 0.866 63.984 63.100 0.030 0.000 0.803 97 P CB 0.165 31.918 31.700 0.089 0.000 0.782 98 L N -2.006 119.223 121.223 0.010 0.000 2.607 98 L HA 0.239 4.568 4.340 -0.018 0.000 0.228 98 L C 2.316 179.181 176.870 -0.008 0.000 1.123 98 L CA 0.254 55.098 54.840 0.006 0.000 0.890 98 L CB -0.838 41.211 42.059 -0.017 0.000 1.103 98 L HN 0.007 nan 8.230 nan 0.000 0.468 99 G N 0.296 109.095 108.800 -0.002 0.000 2.469 99 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.219 99 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.219 99 G C 1.068 175.991 174.900 0.039 0.000 1.150 99 G CA 0.806 45.916 45.100 0.017 0.000 0.763 99 G HN 0.291 nan 8.290 nan 0.000 0.561 100 D N 0.228 120.655 120.400 0.045 0.000 2.310 100 D HA -0.009 4.620 4.640 -0.018 0.000 0.212 100 D C 2.451 178.811 176.300 0.099 0.000 0.965 100 D CA 0.402 54.453 54.000 0.085 0.000 0.879 100 D CB -0.080 40.767 40.800 0.078 0.000 0.921 100 D HN 0.330 nan 8.370 nan 0.000 0.510 101 R N -0.465 120.019 120.500 -0.027 0.000 2.310 101 R HA 0.261 4.590 4.340 -0.018 0.000 0.202 101 R C 0.249 176.125 176.300 -0.706 0.000 0.933 101 R CA 0.109 56.070 56.100 -0.232 0.000 1.054 101 R CB 0.605 30.838 30.300 -0.111 0.000 0.985 101 R HN 0.066 nan 8.270 nan 0.000 0.489 102 L N 0.075 121.084 121.223 -0.357 0.000 2.386 102 L HA 0.449 4.778 4.340 -0.018 0.000 0.271 102 L C -0.550 176.382 176.870 0.103 0.000 0.993 102 L CA -0.584 54.178 54.840 -0.129 0.000 0.819 102 L CB 2.596 44.707 42.059 0.087 0.000 1.294 102 L HN -0.117 nan 8.230 nan 0.000 0.414 103 T N 1.657 116.301 114.554 0.151 0.000 2.909 103 T HA 0.563 4.902 4.350 -0.018 0.000 0.299 103 T C -1.383 173.130 174.700 -0.313 0.000 1.073 103 T CA -0.487 61.623 62.100 0.017 0.000 0.999 103 T CB 2.639 71.571 68.868 0.106 0.000 1.098 103 T HN 0.270 nan 8.240 nan 0.000 0.477 104 V N 3.371 122.892 119.914 -0.655 0.000 2.686 104 V HA 0.477 4.586 4.120 -0.018 0.000 0.306 104 V C -1.509 173.954 176.094 -1.053 0.000 1.065 104 V CA -0.626 60.993 62.300 -1.136 0.000 0.894 104 V CB 1.650 32.342 31.823 -1.885 0.000 1.004 104 V HN 0.940 nan 8.190 nan 0.000 0.424 105 H N 6.935 125.627 119.070 -0.629 0.000 2.718 105 H HA 0.410 4.954 4.556 -0.020 0.000 0.295 105 H C -0.652 174.416 175.328 -0.434 0.000 1.051 105 H CA -0.123 55.684 56.048 -0.401 0.000 1.260 105 H CB 0.883 30.516 29.762 -0.215 0.000 1.403 105 H HN 0.500 nan 8.280 nan 0.000 0.488 106 F N 0.935 120.832 119.950 -0.089 0.000 2.362 106 F HA 0.086 4.603 4.527 -0.016 0.000 0.311 106 F C 1.473 177.248 175.800 -0.042 0.000 1.161 106 F CA -0.597 57.349 58.000 -0.089 0.000 1.085 106 F CB 0.330 39.273 39.000 -0.095 0.000 1.311 106 F HN 0.514 nan 8.300 nan 0.000 0.524 107 N N -0.930 117.885 118.700 0.192 0.000 2.710 107 N HA -0.192 4.537 4.740 -0.018 0.000 0.249 107 N C -1.150 174.383 175.510 0.037 0.000 1.059 107 N CA 0.779 53.875 53.050 0.076 0.000 0.720 107 N CB -1.100 37.426 38.487 0.064 0.000 0.983 107 N HN 0.414 nan 8.380 nan 0.000 0.544 108 T N 0.213 114.781 114.554 0.023 0.000 2.812 108 T HA 0.318 4.657 4.350 -0.018 0.000 0.282 108 T C -0.568 174.118 174.700 -0.024 0.000 0.990 108 T CA -0.652 61.442 62.100 -0.009 0.000 0.960 108 T CB 1.368 70.224 68.868 -0.020 0.000 0.948 108 T HN 0.143 nan 8.240 nan 0.000 0.438 109 N N 3.515 122.199 118.700 -0.026 0.000 2.518 109 N HA 0.302 5.031 4.740 -0.018 0.000 0.254 109 N C 0.433 175.936 175.510 -0.013 0.000 0.979 109 N CA -0.624 52.411 53.050 -0.025 0.000 0.930 109 N CB 0.902 39.373 38.487 -0.027 0.000 1.152 109 N HN 0.525 nan 8.380 nan 0.000 0.505 110 L N 1.777 122.999 121.223 -0.000 0.000 2.599 110 L HA 0.013 4.342 4.340 -0.018 0.000 0.230 110 L C 1.948 178.835 176.870 0.030 0.000 1.141 110 L CA 0.265 55.107 54.840 0.004 0.000 0.877 110 L CB -0.160 41.900 42.059 0.002 0.000 1.009 110 L HN 0.518 nan 8.230 nan 0.000 0.447 111 S N -1.465 114.265 115.700 0.050 0.000 2.395 111 S HA -0.137 4.323 4.470 -0.018 0.000 0.225 111 S C 1.418 176.041 174.600 0.037 0.000 1.027 111 S CA 0.696 58.934 58.200 0.064 0.000 0.965 111 S CB -0.166 63.092 63.200 0.096 0.000 0.812 111 S HN 0.273 nan 8.310 nan 0.000 0.482 112 D N 2.842 123.255 120.400 0.022 0.000 2.160 112 D HA -0.024 4.605 4.640 -0.018 0.000 0.189 112 D C 0.623 176.926 176.300 0.005 0.000 1.003 112 D CA 2.194 56.201 54.000 0.011 0.000 0.846 112 D CB -0.173 40.627 40.800 -0.000 0.000 0.949 112 D HN 0.829 nan 8.370 nan 0.000 0.446 113 D N -2.852 117.546 120.400 -0.003 0.000 2.783 113 D HA -0.053 4.576 4.640 -0.018 0.000 0.253 113 D C 0.342 176.628 176.300 -0.024 0.000 1.206 113 D CA -0.518 53.476 54.000 -0.011 0.000 0.740 113 D CB 0.206 40.997 40.800 -0.014 0.000 1.313 113 D HN 0.033 nan 8.370 nan 0.000 0.427 114 L N 1.109 122.314 121.223 -0.030 0.000 2.450 114 L HA 0.068 4.397 4.340 -0.018 0.000 0.224 114 L C 2.278 179.108 176.870 -0.067 0.000 1.149 114 L CA 1.248 56.063 54.840 -0.041 0.000 0.816 114 L CB -1.139 40.895 42.059 -0.041 0.000 0.932 114 L HN 0.802 nan 8.230 nan 0.000 0.449 115 G N 1.674 110.434 108.800 -0.067 0.000 2.689 115 G HA2 -0.360 3.589 3.960 -0.018 0.000 0.371 115 G HA3 -0.360 3.589 3.960 -0.018 0.000 0.371 115 G C -0.983 173.836 174.900 -0.134 0.000 1.062 115 G CA 1.007 46.053 45.100 -0.090 0.000 0.873 115 G HN 0.321 nan 8.290 nan 0.000 0.697 116 P HA 0.109 nan 4.420 nan 0.000 0.226 116 P C 1.354 178.476 177.300 -0.297 0.000 1.153 116 P CA 1.524 64.389 63.100 -0.392 0.000 0.777 116 P CB -0.155 30.977 31.700 -0.947 0.000 0.794 117 I N -5.921 114.550 120.570 -0.165 0.000 3.877 117 I HA 0.511 4.670 4.170 -0.018 0.000 0.332 117 I C 1.585 177.692 176.117 -0.016 0.000 1.525 117 I CA -0.613 60.690 61.300 0.005 0.000 1.146 117 I CB -0.751 37.354 38.000 0.176 0.000 1.137 117 I HN -0.282 nan 8.210 nan 0.000 0.424 118 A N 0.612 123.396 122.820 -0.061 0.000 1.986 118 A HA -0.152 4.157 4.320 -0.018 0.000 0.220 118 A C 1.584 179.116 177.584 -0.087 0.000 1.171 118 A CA 1.995 53.992 52.037 -0.066 0.000 0.640 118 A CB -0.411 18.555 19.000 -0.058 0.000 0.811 118 A HN 0.552 nan 8.150 nan 0.000 0.451 119 D N -1.110 119.233 120.400 -0.095 0.000 2.535 119 D HA 0.158 4.787 4.640 -0.018 0.000 0.229 119 D C -0.116 176.089 176.300 -0.159 0.000 1.238 119 D CA -0.003 53.934 54.000 -0.106 0.000 0.824 119 D CB 0.367 41.135 40.800 -0.053 0.000 1.045 119 D HN 0.590 nan 8.370 nan 0.000 0.500 120 Q N -0.035 119.615 119.800 -0.251 0.000 2.215 120 Q HA 0.386 4.715 4.340 -0.018 0.000 0.256 120 Q C -0.145 175.444 176.000 -0.685 0.000 0.972 120 Q CA -0.457 55.113 55.803 -0.387 0.000 0.889 120 Q CB 2.136 30.606 28.738 -0.446 0.000 1.281 120 Q HN 0.184 nan 8.270 nan 0.000 0.456 121 H N 0.371 119.115 119.070 -0.543 0.000 2.679 121 H HA 0.488 5.027 4.556 -0.028 0.000 0.367 121 H C -1.124 173.764 175.328 -0.734 0.000 1.162 121 H CA -0.443 55.325 56.048 -0.466 0.000 1.181 121 H CB 1.238 30.875 29.762 -0.208 0.000 1.693 121 H HN 0.441 nan 8.280 nan 0.000 0.538 122 F N -0.009 119.980 119.950 0.065 0.000 2.563 122 F HA 0.169 4.695 4.527 -0.001 0.000 0.316 122 F C 1.270 177.065 175.800 -0.008 0.000 1.076 122 F CA -0.809 57.198 58.000 0.012 0.000 0.921 122 F CB 1.474 40.455 39.000 -0.032 0.000 1.209 122 F HN 0.459 nan 8.300 nan 0.000 0.462 123 D N 0.472 120.970 120.400 0.165 0.000 2.269 123 D HA -0.035 4.594 4.640 -0.018 0.000 0.208 123 D C 0.511 176.822 176.300 0.018 0.000 0.963 123 D CA 1.215 55.270 54.000 0.092 0.000 0.864 123 D CB 0.473 41.328 40.800 0.093 0.000 0.936 123 D HN 0.341 nan 8.370 nan 0.000 0.505 124 R N 0.008 120.492 120.500 -0.026 0.000 2.536 124 R HA 0.326 4.655 4.340 -0.018 0.000 0.269 124 R C -1.913 174.250 176.300 -0.229 0.000 1.113 124 R CA -0.377 55.586 56.100 -0.230 0.000 0.948 124 R CB 2.023 32.272 30.300 -0.085 0.000 1.237 124 R HN -0.246 nan 8.270 nan 0.000 0.441 125 V N 4.858 124.559 119.914 -0.355 0.000 2.459 125 V HA 0.564 4.673 4.120 -0.018 0.000 0.295 125 V C -0.153 175.733 176.094 -0.347 0.000 1.029 125 V CA -0.609 61.506 62.300 -0.308 0.000 0.874 125 V CB 1.636 33.316 31.823 -0.239 0.000 0.985 125 V HN 0.552 nan 8.190 nan 0.000 0.438 126 V N 3.937 123.674 119.914 -0.295 0.000 2.914 126 V HA 0.865 4.975 4.120 -0.018 0.000 0.314 126 V C -1.298 174.737 176.094 -0.097 0.000 1.084 126 V CA -0.898 61.179 62.300 -0.372 0.000 0.963 126 V CB 2.088 33.585 31.823 -0.544 0.000 1.025 126 V HN 0.594 nan 8.190 nan 0.000 0.432 127 L N 3.525 124.740 121.223 -0.014 0.000 2.438 127 L HA 0.910 5.239 4.340 -0.018 0.000 0.270 127 L C -0.028 176.941 176.870 0.166 0.000 0.972 127 L CA -0.286 54.626 54.840 0.120 0.000 0.831 127 L CB 1.945 44.091 42.059 0.145 0.000 1.273 127 L HN 1.129 nan 8.230 nan 0.000 0.405 128 A N 1.610 124.499 122.820 0.114 0.000 2.332 128 A HA 0.645 4.954 4.320 -0.018 0.000 0.300 128 A C -0.065 177.415 177.584 -0.174 0.000 1.153 128 A CA -0.351 51.610 52.037 -0.127 0.000 0.764 128 A CB 0.163 19.087 19.000 -0.127 0.000 1.174 128 A HN 0.845 nan 8.150 nan 0.000 0.467 129 H N 1.287 120.203 119.070 -0.257 0.000 2.921 129 H HA -0.198 4.348 4.556 -0.018 0.000 0.281 129 H C 1.324 176.602 175.328 -0.084 0.000 1.165 129 H CA 1.472 57.322 56.048 -0.329 0.000 1.151 129 H CB -1.839 27.722 29.762 -0.335 0.000 1.311 129 H HN 0.916 nan 8.280 nan 0.000 0.361 130 S N -1.236 114.527 115.700 0.106 0.000 2.524 130 S HA 0.123 4.582 4.470 -0.018 0.000 0.215 130 S C 1.910 176.701 174.600 0.319 0.000 0.986 130 S CA -0.065 58.310 58.200 0.291 0.000 0.911 130 S CB 0.338 63.740 63.200 0.337 0.000 0.805 130 S HN 0.078 nan 8.310 nan 0.000 0.501 131 L N 0.410 121.732 121.223 0.164 0.000 2.083 131 L HA 0.147 4.476 4.340 -0.018 0.000 0.209 131 L C 1.935 179.044 176.870 0.399 0.000 1.083 131 L CA 1.228 56.218 54.840 0.250 0.000 0.752 131 L CB -1.237 40.895 42.059 0.121 0.000 0.899 131 L HN 0.433 nan 8.230 nan 0.000 0.433 132 W N -1.763 119.485 121.300 -0.086 0.000 2.699 132 W HA -0.076 4.574 4.660 -0.018 0.000 0.249 132 W C 1.831 178.279 176.519 -0.118 0.000 1.280 132 W CA 0.124 57.381 57.345 -0.146 0.000 1.345 132 W CB -0.715 28.606 29.460 -0.232 0.000 1.128 132 W HN 0.204 nan 8.180 nan 0.000 0.642 133 Y N -1.878 118.640 120.300 0.364 0.000 2.482 133 Y HA 0.152 4.690 4.550 -0.019 0.000 0.270 133 Y C 0.706 176.618 175.900 0.020 0.000 1.152 133 Y CA -1.045 57.135 58.100 0.132 0.000 1.292 133 Y CB -1.348 37.158 38.460 0.076 0.000 1.070 133 Y HN -0.360 nan 8.280 nan 0.000 0.528 134 F N -0.040 119.993 119.950 0.138 0.000 2.459 134 F HA 0.285 4.801 4.527 -0.020 0.000 0.346 134 F C 1.597 177.409 175.800 0.021 0.000 1.128 134 F CA 0.015 58.055 58.000 0.067 0.000 1.268 134 F CB 0.815 39.835 39.000 0.034 0.000 1.161 134 F HN -0.002 nan 8.300 nan 0.000 0.583 135 A N 1.896 124.808 122.820 0.152 0.000 1.978 135 A HA 0.047 4.356 4.320 -0.018 0.000 0.220 135 A C 0.780 178.466 177.584 0.170 0.000 1.170 135 A CA 1.746 53.862 52.037 0.131 0.000 0.636 135 A CB -0.529 18.550 19.000 0.131 0.000 0.810 135 A HN 0.798 nan 8.150 nan 0.000 0.448 136 S N -5.227 110.578 115.700 0.176 0.000 2.643 136 S HA 0.573 5.032 4.470 -0.018 0.000 0.266 136 S C 0.483 175.143 174.600 0.099 0.000 1.130 136 S CA 0.165 58.443 58.200 0.131 0.000 0.817 136 S CB 0.682 63.950 63.200 0.113 0.000 1.107 136 S HN 1.187 nan 8.310 nan 0.000 0.471 137 A N 1.361 124.210 122.820 0.049 0.000 1.929 137 A HA 0.051 4.360 4.320 -0.018 0.000 0.216 137 A C 1.817 179.386 177.584 -0.025 0.000 1.176 137 A CA 1.562 53.596 52.037 -0.004 0.000 0.628 137 A CB -1.249 17.752 19.000 0.002 0.000 0.816 137 A HN 0.752 nan 8.150 nan 0.000 0.444 138 N N 0.859 119.566 118.700 0.012 0.000 2.104 138 N HA -0.134 4.595 4.740 -0.018 0.000 0.190 138 N C 1.855 177.377 175.510 0.021 0.000 1.024 138 N CA 1.647 54.706 53.050 0.015 0.000 0.853 138 N CB -0.608 37.896 38.487 0.029 0.000 1.008 138 N HN 0.459 nan 8.380 nan 0.000 0.424 139 A N 0.787 123.644 122.820 0.062 0.000 1.940 139 A HA -0.105 4.204 4.320 -0.018 0.000 0.219 139 A C 2.216 179.854 177.584 0.091 0.000 1.176 139 A CA 1.024 53.138 52.037 0.128 0.000 0.631 139 A CB -0.715 18.415 19.000 0.216 0.000 0.814 139 A HN 0.247 nan 8.150 nan 0.000 0.446 140 L N -0.329 120.809 121.223 -0.142 0.000 2.046 140 L HA -0.054 4.275 4.340 -0.018 0.000 0.208 140 L C 2.678 179.129 176.870 -0.698 0.000 1.077 140 L CA 2.119 56.503 54.840 -0.760 0.000 0.747 140 L CB -0.768 40.737 42.059 -0.924 0.000 0.896 140 L HN 0.344 nan 8.230 nan 0.000 0.432 141 A N -0.670 121.965 122.820 -0.307 0.000 1.902 141 A HA -0.151 4.158 4.320 -0.018 0.000 0.217 141 A C 2.259 179.923 177.584 0.133 0.000 1.181 141 A CA 1.827 53.847 52.037 -0.029 0.000 0.623 141 A CB -0.838 18.195 19.000 0.056 0.000 0.818 141 A HN 0.481 nan 8.150 nan 0.000 0.443 142 L N -1.051 120.214 121.223 0.069 0.000 2.083 142 L HA -0.175 4.154 4.340 -0.018 0.000 0.209 142 L C 2.580 179.524 176.870 0.124 0.000 1.083 142 L CA 1.210 56.118 54.840 0.113 0.000 0.752 142 L CB -0.542 41.567 42.059 0.085 0.000 0.899 142 L HN 0.491 nan 8.230 nan 0.000 0.433 143 L N -0.700 120.569 121.223 0.077 0.000 2.017 143 L HA -0.221 4.108 4.340 -0.018 0.000 0.208 143 L C 2.398 179.403 176.870 0.225 0.000 1.073 143 L CA 1.843 56.759 54.840 0.128 0.000 0.745 143 L CB -0.528 41.625 42.059 0.156 0.000 0.894 143 L HN -0.012 nan 8.230 nan 0.000 0.432 144 F N 0.428 120.446 119.950 0.114 0.000 2.126 144 F HA -0.199 4.317 4.527 -0.019 0.000 0.299 144 F C 2.527 178.310 175.800 -0.028 0.000 1.096 144 F CA 1.201 59.261 58.000 0.100 0.000 1.255 144 F CB -1.194 37.906 39.000 0.167 0.000 0.997 144 F HN 0.140 nan 8.300 nan 0.000 0.479 145 K N 0.034 120.656 120.400 0.370 0.000 2.063 145 K HA -0.153 4.156 4.320 -0.018 0.000 0.208 145 K C 1.077 177.674 176.600 -0.005 0.000 1.048 145 K CA 0.730 57.163 56.287 0.244 0.000 0.928 145 K CB -0.262 32.410 32.500 0.287 0.000 0.713 145 K HN 0.182 nan 8.250 nan 0.000 0.442 149 A N 0.452 123.146 122.820 -0.210 0.000 2.067 149 A HA 0.296 4.606 4.320 -0.018 0.000 0.217 149 A C 1.781 179.320 177.584 -0.076 0.000 1.156 149 A CA 2.171 54.151 52.037 -0.095 0.000 0.683 149 A CB -0.567 18.383 19.000 -0.082 0.000 0.808 149 A HN 1.481 nan 8.150 nan 0.000 0.455 150 V N -4.275 115.598 119.914 -0.067 0.000 3.605 150 V HA 0.323 4.432 4.120 -0.018 0.000 0.284 150 V C 0.508 176.684 176.094 0.137 0.000 1.386 150 V CA -0.121 62.155 62.300 -0.040 0.000 1.053 150 V CB -1.368 30.516 31.823 0.103 0.000 0.857 150 V HN 1.020 nan 8.190 nan 0.000 0.436 151 C N -0.995 118.363 119.300 0.097 0.000 3.306 151 C HA 0.684 5.133 4.460 -0.018 0.000 0.335 151 C C 0.551 175.611 174.990 0.117 0.000 1.382 151 C CA 0.224 59.294 59.018 0.087 0.000 1.254 151 C CB 1.459 29.193 27.740 -0.010 0.000 1.555 151 C HN 0.432 nan 8.230 nan 0.000 0.463 152 D N -0.144 120.315 120.400 0.099 0.000 2.360 152 D HA 0.148 4.777 4.640 -0.018 0.000 0.210 152 D C 0.498 176.892 176.300 0.158 0.000 1.047 152 D CA 1.042 55.159 54.000 0.194 0.000 0.854 152 D CB -0.128 40.759 40.800 0.145 0.000 0.936 152 D HN 1.005 nan 8.370 nan 0.000 0.514 153 H N -2.326 116.694 119.070 -0.083 0.000 3.068 153 H HA 0.515 5.061 4.556 -0.017 0.000 0.342 153 H C -1.995 173.089 175.328 -0.407 0.000 1.284 153 H CA -0.947 54.827 56.048 -0.457 0.000 1.181 153 H CB 0.862 30.402 29.762 -0.370 0.000 1.898 153 H HN -0.197 nan 8.280 nan 0.000 0.540 154 V N 2.273 121.844 119.914 -0.571 0.000 2.495 154 V HA 0.231 4.340 4.120 -0.018 0.000 0.298 154 V C -0.253 175.608 176.094 -0.389 0.000 1.031 154 V CA -0.697 61.303 62.300 -0.500 0.000 0.871 154 V CB 1.661 33.099 31.823 -0.642 0.000 0.988 154 V HN 0.720 nan 8.190 nan 0.000 0.432 155 D N 2.889 123.027 120.400 -0.436 0.000 2.163 155 D HA 0.607 5.236 4.640 -0.018 0.000 0.248 155 D C -0.345 175.677 176.300 -0.464 0.000 1.035 155 D CA 0.014 53.657 54.000 -0.596 0.000 0.872 155 D CB 2.598 42.605 40.800 -1.322 0.000 1.183 155 D HN 0.507 nan 8.370 nan 0.000 0.445 156 V N -1.937 117.932 119.914 -0.075 0.000 3.040 156 V HA 0.973 5.082 4.120 -0.018 0.000 0.312 156 V C -1.163 175.115 176.094 0.306 0.000 1.115 156 V CA -0.888 61.506 62.300 0.157 0.000 0.998 156 V CB 1.792 33.726 31.823 0.184 0.000 1.042 156 V HN 0.677 nan 8.190 nan 0.000 0.433 157 A N 1.769 124.586 122.820 -0.006 0.000 2.488 157 A HA 0.953 5.262 4.320 -0.018 0.000 0.298 157 A C -0.962 176.078 177.584 -0.906 0.000 1.044 157 A CA -0.330 51.431 52.037 -0.461 0.000 0.693 157 A CB 1.970 20.650 19.000 -0.533 0.000 1.272 157 A HN 1.374 nan 8.150 nan 0.000 0.402 158 E N 0.572 119.980 120.200 -1.320 0.000 2.401 158 E HA 0.518 4.857 4.350 -0.018 0.000 0.280 158 E C -1.766 174.277 176.600 -0.928 0.000 1.039 158 E CA -0.568 55.092 56.400 -1.233 0.000 0.814 158 E CB 0.535 29.669 29.700 -0.944 0.000 1.275 158 E HN 0.607 nan 8.360 nan 0.000 0.448 159 W N 1.857 122.869 121.300 -0.480 0.000 2.314 159 W HA 0.207 4.857 4.660 -0.017 0.000 0.339 159 W C 1.119 177.660 176.519 0.037 0.000 1.293 159 W CA 0.066 57.233 57.345 -0.295 0.000 1.288 159 W CB 0.412 29.489 29.460 -0.639 0.000 1.186 159 W HN 0.288 nan 8.180 nan 0.000 0.566 163 P HA -0.031 nan 4.420 nan 0.000 0.264 163 P C 0.698 178.038 177.300 0.066 0.000 1.193 163 P CA 0.307 63.451 63.100 0.073 0.000 0.763 163 P CB 0.739 32.473 31.700 0.056 0.000 0.810 164 T N -0.674 113.921 114.554 0.069 0.000 3.086 164 T HA 0.524 4.863 4.350 -0.018 0.000 0.250 164 T C 0.462 175.189 174.700 0.046 0.000 1.074 164 T CA -0.011 62.124 62.100 0.059 0.000 0.988 164 T CB 0.124 69.031 68.868 0.066 0.000 0.988 164 T HN 0.477 nan 8.240 nan 0.000 0.530 165 A N 0.288 123.134 122.820 0.044 0.000 2.572 165 A HA 0.718 5.027 4.320 -0.018 0.000 0.295 165 A C 0.587 178.191 177.584 0.033 0.000 1.072 165 A CA -0.813 51.245 52.037 0.034 0.000 0.691 165 A CB 0.696 19.715 19.000 0.031 0.000 1.291 165 A HN 0.204 nan 8.150 nan 0.000 0.404 166 L N 0.295 121.534 121.223 0.028 0.000 2.201 166 L HA -0.102 4.227 4.340 -0.018 0.000 0.212 166 L C 1.785 178.671 176.870 0.028 0.000 1.105 166 L CA 1.682 56.538 54.840 0.027 0.000 0.775 166 L CB -0.388 41.685 42.059 0.024 0.000 0.913 166 L HN 0.941 nan 8.230 nan 0.000 0.440 167 D N -0.857 119.557 120.400 0.024 0.000 2.378 167 D HA -0.175 4.454 4.640 -0.018 0.000 0.227 167 D C 1.603 177.915 176.300 0.020 0.000 1.012 167 D CA 0.594 54.605 54.000 0.019 0.000 0.905 167 D CB -0.168 40.638 40.800 0.010 0.000 0.895 167 D HN 0.381 nan 8.370 nan 0.000 0.532 168 Q N -0.343 119.476 119.800 0.031 0.000 2.360 168 Q HA 0.249 4.578 4.340 -0.018 0.000 0.202 168 Q C 1.872 177.903 176.000 0.050 0.000 0.915 168 Q CA -0.076 55.754 55.803 0.044 0.000 0.943 168 Q CB 0.287 29.057 28.738 0.053 0.000 1.064 168 Q HN 0.366 nan 8.270 nan 0.000 0.511 169 I N 0.264 120.860 120.570 0.042 0.000 2.315 169 I HA -0.178 3.981 4.170 -0.018 0.000 0.248 169 I C 2.268 178.413 176.117 0.046 0.000 1.117 169 I CA 1.075 62.400 61.300 0.041 0.000 1.404 169 I CB -0.460 37.562 38.000 0.038 0.000 1.071 169 I HN 0.280 nan 8.210 nan 0.000 0.419 170 G N -0.162 108.665 108.800 0.045 0.000 2.476 170 G HA2 -0.335 3.615 3.960 -0.018 0.000 0.218 170 G HA3 -0.335 3.615 3.960 -0.018 0.000 0.218 170 G C 1.576 176.521 174.900 0.076 0.000 1.164 170 G CA 1.229 46.355 45.100 0.043 0.000 0.768 170 G HN 0.482 nan 8.290 nan 0.000 0.560 171 H N -0.457 118.576 119.070 -0.061 0.000 2.321 171 H HA -0.045 4.500 4.556 -0.018 0.000 0.300 171 H C 2.564 177.864 175.328 -0.047 0.000 1.087 171 H CA 1.047 57.033 56.048 -0.103 0.000 1.319 171 H CB 0.050 29.687 29.762 -0.209 0.000 1.379 171 H HN 0.271 nan 8.280 nan 0.000 0.501 172 L N 1.312 122.541 121.223 0.009 0.000 2.012 172 L HA -0.229 4.100 4.340 -0.018 0.000 0.210 172 L C 2.326 179.202 176.870 0.010 0.000 1.073 172 L CA 1.675 56.509 54.840 -0.010 0.000 0.748 172 L CB -0.586 41.483 42.059 0.016 0.000 0.891 172 L HN 0.358 nan 8.230 nan 0.000 0.431 173 Q N -0.729 119.089 119.800 0.029 0.000 2.084 173 Q HA -0.172 4.157 4.340 -0.018 0.000 0.202 173 Q C 2.297 178.315 176.000 0.029 0.000 0.978 173 Q CA 1.586 57.404 55.803 0.025 0.000 0.844 173 Q CB -0.405 28.351 28.738 0.030 0.000 0.898 173 Q HN 0.717 nan 8.270 nan 0.000 0.426 174 A N 1.428 124.282 122.820 0.056 0.000 1.908 174 A HA -0.065 4.244 4.320 -0.018 0.000 0.218 174 A C 1.443 179.061 177.584 0.056 0.000 1.181 174 A CA 1.232 53.311 52.037 0.071 0.000 0.627 174 A CB -0.843 18.224 19.000 0.111 0.000 0.818 174 A HN 0.410 nan 8.150 nan 0.000 0.445 178 Q N 1.642 121.456 119.800 0.022 0.000 2.061 178 Q HA -0.120 4.209 4.340 -0.018 0.000 0.204 178 Q C 2.127 178.154 176.000 0.045 0.000 0.984 178 Q CA 2.170 58.001 55.803 0.046 0.000 0.846 178 Q CB -0.244 28.530 28.738 0.059 0.000 0.902 178 Q HN 0.667 nan 8.270 nan 0.000 0.421 179 G N 0.799 109.581 108.800 -0.029 0.000 2.422 179 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.218 179 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.218 179 G C 1.412 176.334 174.900 0.037 0.000 1.146 179 G CA 0.490 45.569 45.100 -0.035 0.000 0.769 179 G HN 0.151 nan 8.290 nan 0.000 0.547 180 L N -0.260 120.972 121.223 0.015 0.000 2.056 180 L HA 0.061 4.390 4.340 -0.018 0.000 0.207 180 L C 2.902 179.795 176.870 0.038 0.000 1.078 180 L CA 0.476 55.328 54.840 0.021 0.000 0.749 180 L CB -0.334 41.728 42.059 0.005 0.000 0.901 180 L HN 0.174 nan 8.230 nan 0.000 0.433 181 L N -1.630 119.624 121.223 0.051 0.000 2.027 181 L HA -0.269 4.060 4.340 -0.018 0.000 0.206 181 L C 2.616 179.525 176.870 0.065 0.000 1.074 181 L CA 1.366 56.236 54.840 0.050 0.000 0.745 181 L CB -0.628 41.465 42.059 0.058 0.000 0.898 181 L HN 0.196 nan 8.230 nan 0.000 0.433 182 Y N 0.668 120.970 120.300 0.004 0.000 2.165 182 Y HA -0.333 4.206 4.550 -0.018 0.000 0.286 182 Y C 2.462 178.365 175.900 0.004 0.000 1.155 182 Y CA 1.512 59.618 58.100 0.010 0.000 1.164 182 Y CB -0.191 38.279 38.460 0.017 0.000 0.978 182 Y HN 0.138 nan 8.280 nan 0.000 0.513 183 A N -0.058 122.814 122.820 0.087 0.000 1.930 183 A HA -0.137 4.172 4.320 -0.018 0.000 0.217 183 A C 2.274 179.826 177.584 -0.054 0.000 1.175 183 A CA 1.749 53.798 52.037 0.020 0.000 0.627 183 A CB -0.977 18.052 19.000 0.048 0.000 0.815 183 A HN 0.569 nan 8.150 nan 0.000 0.443 184 I N -0.959 119.585 120.570 -0.042 0.000 2.163 184 I HA -0.091 4.068 4.170 -0.018 0.000 0.240 184 I C 1.187 177.256 176.117 -0.080 0.000 1.081 184 I CA 1.286 62.559 61.300 -0.046 0.000 1.353 184 I CB -0.030 37.956 38.000 -0.023 0.000 1.054 184 I HN 0.328 nan 8.210 nan 0.000 0.407 185 A N 0.646 123.396 122.820 -0.116 0.000 2.611 185 A HA 0.537 4.846 4.320 -0.018 0.000 0.282 185 A C -2.602 174.831 177.584 -0.252 0.000 1.114 185 A CA -1.072 50.877 52.037 -0.146 0.000 0.800 185 A CB 0.169 19.120 19.000 -0.081 0.000 1.325 185 A HN -0.117 nan 8.150 nan 0.000 0.411 186 P HA 0.237 nan 4.420 nan 0.000 0.267 186 P C 0.055 177.199 177.300 -0.260 0.000 1.201 186 P CA 0.555 63.206 63.100 -0.748 0.000 0.775 186 P CB 0.735 32.016 31.700 -0.697 0.000 0.854 187 S N -1.497 114.174 115.700 -0.048 0.000 2.541 187 S HA 0.569 5.028 4.470 -0.018 0.000 0.271 187 S C 0.636 175.337 174.600 0.168 0.000 1.133 187 S CA -0.193 58.053 58.200 0.077 0.000 0.876 187 S CB 1.335 64.588 63.200 0.088 0.000 1.105 187 S HN 0.338 nan 8.310 nan 0.000 0.470 188 D N 0.720 121.179 120.400 0.098 0.000 2.234 188 D HA 0.266 4.895 4.640 -0.018 0.000 0.205 188 D C 1.899 178.243 176.300 0.073 0.000 0.962 188 D CA 1.129 55.179 54.000 0.084 0.000 0.855 188 D CB -0.785 40.044 40.800 0.048 0.000 0.951 188 D HN 1.064 nan 8.370 nan 0.000 0.500 189 V N -0.133 119.825 119.914 0.074 0.000 3.241 189 V HA 0.507 4.616 4.120 -0.018 0.000 0.269 189 V C 1.872 178.016 176.094 0.083 0.000 1.151 189 V CA 1.386 63.726 62.300 0.066 0.000 1.158 189 V CB -1.167 30.691 31.823 0.058 0.000 0.764 189 V HN 0.608 nan 8.190 nan 0.000 0.508 190 A N 0.235 123.129 122.820 0.123 0.000 2.425 190 A HA 0.393 4.702 4.320 -0.018 0.000 0.249 190 A C 1.087 178.712 177.584 0.068 0.000 1.084 190 A CA 0.467 52.584 52.037 0.134 0.000 0.781 190 A CB 0.218 19.373 19.000 0.257 0.000 1.019 190 A HN 0.607 nan 8.150 nan 0.000 0.490 191 N N 1.857 120.609 118.700 0.086 0.000 2.272 191 N HA 0.064 4.794 4.740 -0.018 0.000 0.195 191 N C 0.198 175.866 175.510 0.263 0.000 1.048 191 N CA 0.774 53.889 53.050 0.108 0.000 0.912 191 N CB -0.224 38.354 38.487 0.153 0.000 1.096 191 N HN 0.657 nan 8.380 nan 0.000 0.471 192 I N 1.093 121.841 120.570 0.296 0.000 2.441 192 I HA 0.148 4.307 4.170 -0.018 0.000 0.287 192 I C 1.141 177.233 176.117 -0.043 0.000 1.049 192 I CA 0.064 61.514 61.300 0.251 0.000 1.381 192 I CB 1.152 39.257 38.000 0.175 0.000 1.409 192 I HN 0.293 nan 8.210 nan 0.000 0.523 193 R N 2.231 122.631 120.500 -0.167 0.000 2.320 193 R HA 0.229 4.558 4.340 -0.018 0.000 0.193 193 R C -0.360 175.743 176.300 -0.330 0.000 0.885 193 R CA 0.357 56.076 56.100 -0.636 0.000 1.085 193 R CB 0.712 30.550 30.300 -0.770 0.000 1.253 193 R HN 0.536 nan 8.270 nan 0.000 0.636 194 T N 1.063 115.533 114.554 -0.141 0.000 2.937 194 T HA 0.372 4.711 4.350 -0.018 0.000 0.297 194 T C -0.698 173.888 174.700 -0.191 0.000 0.991 194 T CA -0.563 61.489 62.100 -0.080 0.000 0.990 194 T CB 1.947 70.838 68.868 0.039 0.000 0.991 194 T HN -0.002 nan 8.240 nan 0.000 0.440 195 L N 4.525 125.563 121.223 -0.310 0.000 2.384 195 L HA 0.287 4.616 4.340 -0.018 0.000 0.258 195 L C 0.189 177.000 176.870 -0.097 0.000 1.266 195 L CA -0.658 53.836 54.840 -0.578 0.000 1.162 195 L CB -0.404 41.325 42.059 -0.550 0.000 1.375 195 L HN 0.467 nan 8.230 nan 0.000 0.420 196 I N 1.361 122.050 120.570 0.199 0.000 2.692 196 I HA 0.133 4.292 4.170 -0.018 0.000 0.284 196 I C 0.971 177.351 176.117 0.439 0.000 1.159 196 I CA 0.383 61.864 61.300 0.301 0.000 1.423 196 I CB 0.725 38.908 38.000 0.304 0.000 1.380 196 I HN 0.450 nan 8.210 nan 0.000 0.580 197 T N 2.716 117.375 114.554 0.175 0.000 2.907 197 T HA 0.487 4.826 4.350 -0.018 0.000 0.290 197 T C -2.262 172.253 174.700 -0.309 0.000 1.066 197 T CA -1.781 60.319 62.100 0.000 0.000 1.012 197 T CB 2.033 70.890 68.868 -0.018 0.000 1.184 197 T HN 0.210 nan 8.240 nan 0.000 0.522 198 P HA -0.010 nan 4.420 nan 0.000 0.220 198 P C 0.860 177.931 177.300 -0.381 0.000 1.148 198 P CA 0.948 63.670 63.100 -0.631 0.000 0.803 198 P CB 0.015 31.416 31.700 -0.497 0.000 0.782 199 D N -1.643 118.625 120.400 -0.220 0.000 2.149 199 D HA -0.112 4.517 4.640 -0.018 0.000 0.201 199 D C 1.624 177.848 176.300 -0.126 0.000 0.972 199 D CA 1.252 55.171 54.000 -0.134 0.000 0.835 199 D CB -0.412 40.340 40.800 -0.080 0.000 0.966 199 D HN -0.001 nan 8.370 nan 0.000 0.476 200 T N 0.096 114.580 114.554 -0.117 0.000 2.720 200 T HA -0.137 4.202 4.350 -0.018 0.000 0.268 200 T C 2.006 176.652 174.700 -0.090 0.000 1.037 200 T CA 0.891 62.948 62.100 -0.072 0.000 1.144 200 T CB -0.287 68.565 68.868 -0.027 0.000 0.864 200 T HN 0.159 nan 8.240 nan 0.000 0.444 201 L N 0.677 121.772 121.223 -0.213 0.000 2.056 201 L HA -0.041 4.288 4.340 -0.018 0.000 0.207 201 L C 3.062 179.796 176.870 -0.226 0.000 1.078 201 L CA 1.147 55.820 54.840 -0.279 0.000 0.749 201 L CB -0.678 40.953 42.059 -0.712 0.000 0.901 201 L HN 0.234 nan 8.230 nan 0.000 0.433 202 A N -0.513 122.142 122.820 -0.274 0.000 1.940 202 A HA -0.297 4.012 4.320 -0.018 0.000 0.219 202 A C 2.217 179.838 177.584 0.062 0.000 1.176 202 A CA 2.000 54.042 52.037 0.008 0.000 0.631 202 A CB -0.507 18.515 19.000 0.037 0.000 0.814 202 A HN 0.396 nan 8.150 nan 0.000 0.446 203 Q N -0.021 119.784 119.800 0.008 0.000 2.079 203 Q HA -0.021 4.308 4.340 -0.018 0.000 0.200 203 Q C 1.766 177.811 176.000 0.076 0.000 0.974 203 Q CA 1.588 57.409 55.803 0.030 0.000 0.840 203 Q CB -0.454 28.275 28.738 -0.015 0.000 0.898 203 Q HN 0.693 nan 8.270 nan 0.000 0.430 204 I N 0.073 120.689 120.570 0.076 0.000 2.208 204 I HA -0.326 3.833 4.170 -0.018 0.000 0.245 204 I C 2.151 178.331 176.117 0.106 0.000 1.097 204 I CA 1.111 62.478 61.300 0.111 0.000 1.363 204 I CB -0.510 37.622 38.000 0.219 0.000 1.051 204 I HN 0.281 nan 8.210 nan 0.000 0.413 205 A N 0.038 122.992 122.820 0.223 0.000 1.858 205 A HA -0.297 4.013 4.320 -0.018 0.000 0.216 205 A C 2.363 179.991 177.584 0.073 0.000 1.190 205 A CA 1.875 54.073 52.037 0.268 0.000 0.617 205 A CB -1.119 18.085 19.000 0.341 0.000 0.827 205 A HN 0.532 nan 8.150 nan 0.000 0.443 206 H N 0.050 119.126 119.070 0.010 0.000 2.352 206 H HA -0.155 4.390 4.556 -0.018 0.000 0.299 206 H C 1.278 176.547 175.328 -0.098 0.000 1.097 206 H CA 1.979 58.010 56.048 -0.028 0.000 1.311 206 H CB -0.205 29.553 29.762 -0.008 0.000 1.377 206 H HN 0.380 nan 8.280 nan 0.000 0.504 207 D N 0.283 120.670 120.400 -0.023 0.000 2.178 207 D HA -0.103 4.526 4.640 -0.018 0.000 0.201 207 D C 1.226 177.344 176.300 -0.304 0.000 0.980 207 D CA 0.821 54.749 54.000 -0.120 0.000 0.842 207 D CB -0.162 40.600 40.800 -0.063 0.000 0.948 207 D HN 0.466 nan 8.370 nan 0.000 0.472 208 N N -0.336 118.055 118.700 -0.515 0.000 2.187 208 N HA -0.013 4.716 4.740 -0.018 0.000 0.212 208 N C -0.453 174.576 175.510 -0.801 0.000 1.152 208 N CA 0.217 52.745 53.050 -0.870 0.000 0.872 208 N CB 1.026 38.420 38.487 -1.820 0.000 1.025 208 N HN -0.099 nan 8.380 nan 0.000 0.514 209 T N 1.005 115.293 114.554 -0.444 0.000 3.882 209 T HA -0.150 4.189 4.350 -0.018 0.000 0.366 209 T C -0.319 174.387 174.700 0.009 0.000 0.760 209 T CA 0.788 62.771 62.100 -0.195 0.000 1.931 209 T CB -1.527 67.272 68.868 -0.115 0.000 1.807 209 T HN 0.357 nan 8.240 nan 0.000 0.790 210 W N -0.028 121.322 121.300 0.083 0.000 2.941 210 W HA 0.715 5.366 4.660 -0.016 0.000 0.352 210 W C 0.599 177.147 176.519 0.049 0.000 1.368 210 W CA -0.909 56.485 57.345 0.082 0.000 1.232 210 W CB 0.232 29.755 29.460 0.105 0.000 1.586 210 W HN 0.010 nan 8.180 nan 0.000 0.649 211 T N 1.015 115.734 114.554 0.275 0.000 2.863 211 T HA 0.383 4.722 4.350 -0.018 0.000 0.285 211 T C -1.765 173.029 174.700 0.157 0.000 1.009 211 T CA -0.346 61.849 62.100 0.158 0.000 0.989 211 T CB 1.632 70.537 68.868 0.062 0.000 1.004 211 T HN 0.173 nan 8.240 nan 0.000 0.455 212 Y N 1.777 122.105 120.300 0.047 0.000 2.352 212 Y HA 0.567 5.105 4.550 -0.019 0.000 0.339 212 Y C -0.497 175.401 175.900 -0.003 0.000 0.992 212 Y CA -0.608 57.500 58.100 0.014 0.000 1.100 212 Y CB 1.445 39.935 38.460 0.051 0.000 1.192 212 Y HN 0.563 nan 8.280 nan 0.000 0.458 213 T N 6.017 120.113 114.554 -0.764 0.000 2.815 213 T HA 0.658 4.997 4.350 -0.018 0.000 0.289 213 T C -0.489 173.752 174.700 -0.765 0.000 1.000 213 T CA -0.555 61.209 62.100 -0.560 0.000 0.958 213 T CB 0.835 69.512 68.868 -0.318 0.000 0.944 213 T HN 0.863 nan 8.240 nan 0.000 0.442 214 A N 2.955 125.490 122.820 -0.475 0.000 2.477 214 A HA 0.668 4.977 4.320 -0.018 0.000 0.246 214 A C 0.919 178.436 177.584 -0.112 0.000 1.078 214 A CA -0.083 51.825 52.037 -0.216 0.000 0.770 214 A CB 0.033 19.026 19.000 -0.012 0.000 1.011 214 A HN 0.947 nan 8.150 nan 0.000 0.494 215 G N 0.364 109.157 108.800 -0.012 0.000 2.828 215 G HA2 0.586 4.535 3.960 -0.018 0.000 0.244 215 G HA3 0.586 4.535 3.960 -0.018 0.000 0.244 215 G C 0.296 175.227 174.900 0.053 0.000 1.365 215 G CA 0.232 45.345 45.100 0.021 0.000 1.041 215 G HN 1.165 nan 8.290 nan 0.000 0.560 216 T N -1.127 113.449 114.554 0.037 0.000 2.899 216 T HA 0.479 4.818 4.350 -0.018 0.000 0.295 216 T C 0.371 175.096 174.700 0.041 0.000 1.033 216 T CA -0.473 61.644 62.100 0.029 0.000 1.084 216 T CB 0.845 69.715 68.868 0.004 0.000 0.979 216 T HN 0.202 nan 8.240 nan 0.000 0.532 217 I N 2.075 122.676 120.570 0.052 0.000 2.472 217 I HA 0.287 4.446 4.170 -0.018 0.000 0.290 217 I C -0.070 176.066 176.117 0.032 0.000 1.016 217 I CA -0.761 60.582 61.300 0.072 0.000 1.348 217 I CB 1.477 39.536 38.000 0.097 0.000 1.417 217 I HN 0.509 nan 8.210 nan 0.000 0.521 218 V N 6.151 126.080 119.914 0.025 0.000 2.357 218 V HA 0.255 4.364 4.120 -0.018 0.000 0.284 218 V C 0.166 176.320 176.094 0.100 0.000 1.018 218 V CA -0.760 61.550 62.300 0.015 0.000 0.841 218 V CB 1.522 33.290 31.823 -0.091 0.000 0.991 218 V HN 0.601 nan 8.190 nan 0.000 0.437 219 E N 3.419 123.672 120.200 0.088 0.000 2.249 219 E HA 0.424 4.763 4.350 -0.018 0.000 0.280 219 E C -0.787 175.877 176.600 0.107 0.000 1.016 219 E CA -0.184 56.277 56.400 0.102 0.000 0.830 219 E CB 1.785 31.527 29.700 0.069 0.000 1.081 219 E HN 0.573 nan 8.360 nan 0.000 0.395 220 D N 3.041 123.503 120.400 0.103 0.000 3.449 220 D HA 0.075 4.704 4.640 -0.018 0.000 0.262 220 D C -1.967 174.338 176.300 0.009 0.000 1.343 220 D CA -0.867 53.167 54.000 0.056 0.000 0.787 220 D CB 1.106 41.939 40.800 0.056 0.000 1.412 220 D HN 0.170 nan 8.370 nan 0.000 0.652 221 P HA -0.110 nan 4.420 nan 0.000 0.223 221 P C 1.334 178.598 177.300 -0.060 0.000 1.151 221 P CA 0.986 64.080 63.100 -0.009 0.000 0.787 221 P CB -0.056 31.648 31.700 0.006 0.000 0.788 222 T N -3.028 111.491 114.554 -0.059 0.000 3.118 222 T HA 0.070 4.409 4.350 -0.018 0.000 0.260 222 T C 0.987 175.603 174.700 -0.139 0.000 1.139 222 T CA -0.102 61.950 62.100 -0.081 0.000 1.085 222 T CB -0.934 67.903 68.868 -0.050 0.000 0.934 222 T HN -0.034 nan 8.240 nan 0.000 0.518 223 L N 2.065 123.184 121.223 -0.174 0.000 2.525 223 L HA 0.131 4.460 4.340 -0.018 0.000 0.278 223 L C 0.864 177.442 176.870 -0.485 0.000 1.218 223 L CA -0.099 54.573 54.840 -0.279 0.000 0.878 223 L CB 0.310 42.225 42.059 -0.239 0.000 1.127 223 L HN 0.142 nan 8.230 nan 0.000 0.492 224 D N 0.347 120.279 120.400 -0.781 0.000 2.378 224 D HA -0.094 4.535 4.640 -0.018 0.000 0.227 224 D C 1.154 176.343 176.300 -1.852 0.000 1.012 224 D CA 0.479 53.614 54.000 -1.441 0.000 0.905 224 D CB 0.135 39.798 40.800 -1.895 0.000 0.895 224 D HN 0.577 nan 8.370 nan 0.000 0.532 225 D N 0.615 120.345 120.400 -1.118 0.000 2.123 225 D HA -0.192 4.437 4.640 -0.018 0.000 0.196 225 D C 2.116 177.906 176.300 -0.850 0.000 0.992 225 D CA 1.474 55.059 54.000 -0.692 0.000 0.833 225 D CB -0.111 40.490 40.800 -0.332 0.000 0.954 225 D HN 0.211 nan 8.370 nan 0.000 0.455 226 A N 0.853 123.048 122.820 -1.042 0.000 1.865 226 A HA -0.260 4.049 4.320 -0.018 0.000 0.217 226 A C 1.990 179.286 177.584 -0.479 0.000 1.191 226 A CA 2.309 53.757 52.037 -0.981 0.000 0.623 226 A CB -1.330 17.313 19.000 -0.595 0.000 0.826 226 A HN 0.582 nan 8.150 nan 0.000 0.444 227 H N -3.364 115.473 119.070 -0.388 0.000 2.423 227 H HA -0.138 4.407 4.556 -0.018 0.000 0.297 227 H C 1.654 176.955 175.328 -0.044 0.000 1.075 227 H CA 1.225 57.146 56.048 -0.211 0.000 1.342 227 H CB -0.517 29.127 29.762 -0.196 0.000 1.395 227 H HN 0.588 nan 8.280 nan 0.000 0.530 228 W N 1.157 122.271 121.300 -0.311 0.000 2.358 228 W HA -0.008 4.641 4.660 -0.019 0.000 0.303 228 W C 2.299 178.774 176.519 -0.074 0.000 1.208 228 W CA 1.269 58.533 57.345 -0.134 0.000 1.274 228 W CB -0.762 28.589 29.460 -0.181 0.000 1.138 228 W HN 0.362 nan 8.180 nan 0.000 0.515 229 E N 0.258 120.506 120.200 0.080 0.000 2.107 229 E HA -0.103 4.236 4.350 -0.018 0.000 0.191 229 E C 2.116 178.764 176.600 0.080 0.000 0.982 229 E CA 1.111 57.562 56.400 0.085 0.000 0.809 229 E CB -0.595 29.136 29.700 0.051 0.000 0.756 229 E HN 0.163 nan 8.360 nan 0.000 0.459 230 I N 0.137 120.731 120.570 0.039 0.000 2.226 230 I HA -0.278 3.881 4.170 -0.018 0.000 0.245 230 I C 2.273 178.427 176.117 0.063 0.000 1.100 230 I CA 1.104 62.430 61.300 0.045 0.000 1.374 230 I CB -0.320 37.692 38.000 0.019 0.000 1.057 230 I HN 0.137 nan 8.210 nan 0.000 0.413 231 A N 0.274 123.151 122.820 0.094 0.000 1.898 231 A HA -0.184 4.125 4.320 -0.018 0.000 0.216 231 A C 2.383 180.017 177.584 0.082 0.000 1.181 231 A CA 2.297 54.390 52.037 0.093 0.000 0.620 231 A CB -1.069 18.011 19.000 0.134 0.000 0.819 231 A HN 0.367 nan 8.150 nan 0.000 0.442 232 T N 0.141 114.754 114.554 0.098 0.000 2.720 232 T HA -0.145 4.194 4.350 -0.018 0.000 0.268 232 T C 2.002 176.748 174.700 0.077 0.000 1.037 232 T CA 2.068 64.220 62.100 0.088 0.000 1.144 232 T CB -0.606 68.329 68.868 0.112 0.000 0.864 232 T HN 0.595 nan 8.240 nan 0.000 0.444 233 T N 2.541 117.141 114.554 0.077 0.000 2.746 233 T HA -0.105 4.234 4.350 -0.018 0.000 0.267 233 T C 2.034 176.764 174.700 0.049 0.000 1.039 233 T CA 0.999 63.137 62.100 0.064 0.000 1.142 233 T CB -0.372 68.532 68.868 0.060 0.000 0.866 233 T HN 0.318 nan 8.240 nan 0.000 0.444 234 N N 1.590 120.316 118.700 0.043 0.000 2.069 234 N HA -0.036 4.693 4.740 -0.018 0.000 0.191 234 N C 2.196 177.725 175.510 0.032 0.000 1.031 234 N CA 1.434 54.503 53.050 0.032 0.000 0.852 234 N CB -0.669 37.833 38.487 0.025 0.000 1.018 234 N HN 0.439 nan 8.380 nan 0.000 0.423 235 A N 1.502 124.345 122.820 0.038 0.000 1.883 235 A HA -0.074 4.235 4.320 -0.018 0.000 0.217 235 A C 2.421 180.025 177.584 0.035 0.000 1.186 235 A CA 0.972 53.029 52.037 0.034 0.000 0.624 235 A CB -0.841 18.180 19.000 0.036 0.000 0.822 235 A HN 0.230 nan 8.150 nan 0.000 0.444 236 L N -0.686 120.563 121.223 0.044 0.000 2.127 236 L HA -0.183 4.146 4.340 -0.018 0.000 0.211 236 L C 2.674 179.568 176.870 0.039 0.000 1.089 236 L CA 0.912 55.780 54.840 0.047 0.000 0.757 236 L CB -0.463 41.633 42.059 0.061 0.000 0.899 236 L HN 0.355 nan 8.230 nan 0.000 0.434 237 L N -0.962 120.281 121.223 0.034 0.000 2.201 237 L HA -0.147 4.182 4.340 -0.018 0.000 0.212 237 L C 2.608 179.491 176.870 0.022 0.000 1.105 237 L CA 1.969 56.825 54.840 0.027 0.000 0.775 237 L CB -1.313 40.761 42.059 0.024 0.000 0.913 237 L HN 0.523 nan 8.230 nan 0.000 0.440 238 T N -1.798 112.769 114.554 0.022 0.000 2.809 238 T HA -0.145 4.194 4.350 -0.018 0.000 0.260 238 T C 1.761 176.472 174.700 0.018 0.000 1.039 238 T CA 1.307 63.417 62.100 0.017 0.000 1.141 238 T CB -0.153 68.725 68.868 0.015 0.000 0.869 238 T HN 0.551 nan 8.240 nan 0.000 0.437 239 E N 0.590 120.803 120.200 0.023 0.000 2.216 239 E HA 0.116 4.455 4.350 -0.018 0.000 0.192 239 E C 0.384 176.999 176.600 0.025 0.000 0.988 239 E CA 0.178 56.592 56.400 0.024 0.000 0.834 239 E CB -0.080 29.636 29.700 0.028 0.000 0.772 239 E HN 0.415 nan 8.360 nan 0.000 0.479 240 L N 1.113 122.353 121.223 0.029 0.000 2.452 240 L HA 0.143 4.472 4.340 -0.018 0.000 0.267 240 L C 0.826 177.707 176.870 0.018 0.000 1.188 240 L CA -0.182 54.675 54.840 0.028 0.000 0.821 240 L CB 0.324 42.403 42.059 0.034 0.000 1.102 240 L HN -0.006 nan 8.230 nan 0.000 0.470 241 K N 5.186 125.594 120.400 0.013 0.000 2.222 241 K HA 0.497 4.806 4.320 -0.018 0.000 0.243 241 K C -0.598 176.004 176.600 0.004 0.000 1.160 241 K CA -0.078 56.213 56.287 0.007 0.000 1.090 241 K CB -0.840 31.662 32.500 0.004 0.000 1.694 241 K HN 0.464 nan 8.250 nan 0.000 0.361 242 L N 1.278 122.504 121.223 0.006 0.000 2.334 242 L HA 0.444 4.773 4.340 -0.018 0.000 0.275 242 L C 1.167 178.039 176.870 0.003 0.000 1.036 242 L CA -1.166 53.676 54.840 0.004 0.000 0.807 242 L CB 1.903 43.967 42.059 0.008 0.000 1.231 242 L HN 0.628 nan 8.230 nan 0.000 0.438 243 S N -0.057 115.643 115.700 0.001 0.000 2.566 243 S HA 0.005 4.464 4.470 -0.018 0.000 0.280 243 S C 1.032 175.634 174.600 0.003 0.000 1.343 243 S CA -0.273 57.927 58.200 0.001 0.000 1.036 243 S CB 0.944 64.144 63.200 -0.001 0.000 0.866 243 S HN 0.675 nan 8.310 nan 0.000 0.526 244 T N 1.236 115.792 114.554 0.003 0.000 2.720 244 T HA -0.147 4.192 4.350 -0.018 0.000 0.268 244 T C 1.403 176.106 174.700 0.004 0.000 1.037 244 T CA 1.958 64.061 62.100 0.004 0.000 1.144 244 T CB -0.716 68.154 68.868 0.003 0.000 0.864 244 T HN 0.878 nan 8.240 nan 0.000 0.444 245 D N 0.518 120.919 120.400 0.003 0.000 2.117 245 D HA -0.075 4.554 4.640 -0.018 0.000 0.197 245 D C 1.958 178.260 176.300 0.004 0.000 0.987 245 D CA 0.625 54.627 54.000 0.003 0.000 0.829 245 D CB -0.300 40.502 40.800 0.002 0.000 0.961 245 D HN 0.187 nan 8.370 nan 0.000 0.460 246 L N 0.473 121.698 121.223 0.003 0.000 2.056 246 L HA 0.037 4.366 4.340 -0.018 0.000 0.207 246 L C 2.343 179.217 176.870 0.007 0.000 1.078 246 L CA 1.496 56.339 54.840 0.004 0.000 0.749 246 L CB -0.588 41.473 42.059 0.003 0.000 0.901 246 L HN -0.074 nan 8.230 nan 0.000 0.433 247 R N -0.454 120.051 120.500 0.008 0.000 2.094 247 R HA -0.206 4.123 4.340 -0.018 0.000 0.239 247 R C 1.934 178.240 176.300 0.010 0.000 1.137 247 R CA 2.102 58.208 56.100 0.010 0.000 0.943 247 R CB -0.357 29.948 30.300 0.010 0.000 0.850 247 R HN 0.413 nan 8.270 nan 0.000 0.433 248 D N -0.308 120.097 120.400 0.009 0.000 2.149 248 D HA -0.146 4.483 4.640 -0.018 0.000 0.198 248 D C 1.973 178.279 176.300 0.010 0.000 0.990 248 D CA 1.185 55.191 54.000 0.009 0.000 0.839 248 D CB -0.112 40.692 40.800 0.008 0.000 0.948 248 D HN 0.262 nan 8.370 nan 0.000 0.460 249 R N -0.008 120.498 120.500 0.009 0.000 2.148 249 R HA -0.004 4.325 4.340 -0.018 0.000 0.227 249 R C 2.122 178.429 176.300 0.012 0.000 1.103 249 R CA 0.356 56.462 56.100 0.010 0.000 0.983 249 R CB 0.006 30.310 30.300 0.007 0.000 0.874 249 R HN 0.102 nan 8.270 nan 0.000 0.451 250 V N 1.020 120.942 119.914 0.013 0.000 2.719 250 V HA -0.161 3.948 4.120 -0.018 0.000 0.252 250 V C 2.121 178.225 176.094 0.017 0.000 1.065 250 V CA 1.200 63.509 62.300 0.015 0.000 1.086 250 V CB -0.250 31.582 31.823 0.016 0.000 0.700 250 V HN 0.148 nan 8.190 nan 0.000 0.467 251 K N 1.773 122.182 120.400 0.016 0.000 2.034 251 K HA -0.178 4.131 4.320 -0.018 0.000 0.214 251 K C -0.133 176.480 176.600 0.021 0.000 1.051 251 K CA 2.422 58.719 56.287 0.017 0.000 0.931 251 K CB -1.615 30.894 32.500 0.015 0.000 0.715 251 K HN 0.397 nan 8.250 nan 0.000 0.446 252 P HA -0.170 nan 4.420 nan 0.000 0.219 252 P C 1.247 178.566 177.300 0.032 0.000 1.146 252 P CA 1.373 64.490 63.100 0.029 0.000 0.808 252 P CB -0.050 31.664 31.700 0.024 0.000 0.779 253 L N -1.225 120.014 121.223 0.026 0.000 2.109 253 L HA -0.089 4.240 4.340 -0.018 0.000 0.207 253 L C 2.830 179.716 176.870 0.025 0.000 1.086 253 L CA 1.040 55.896 54.840 0.026 0.000 0.760 253 L CB -0.915 41.156 42.059 0.021 0.000 0.910 253 L HN -0.096 nan 8.230 nan 0.000 0.437 254 L N -0.397 120.838 121.223 0.020 0.000 2.093 254 L HA -0.183 4.146 4.340 -0.018 0.000 0.208 254 L C 2.504 179.374 176.870 0.001 0.000 1.085 254 L CA 1.223 56.070 54.840 0.011 0.000 0.755 254 L CB -0.472 41.593 42.059 0.010 0.000 0.904 254 L HN 0.295 nan 8.230 nan 0.000 0.435 255 E N 0.547 120.758 120.200 0.019 0.000 2.031 255 E HA -0.102 4.237 4.350 -0.018 0.000 0.193 255 E C 1.319 177.969 176.600 0.084 0.000 0.994 255 E CA 0.720 57.141 56.400 0.036 0.000 0.800 255 E CB -0.151 29.595 29.700 0.076 0.000 0.752 255 E HN 0.483 nan 8.360 nan 0.000 0.447 259 H N 1.181 120.255 119.070 0.006 0.000 2.755 259 H HA 0.456 5.001 4.556 -0.018 0.000 0.273 259 H C 0.133 175.464 175.328 0.005 0.000 1.055 259 H CA -0.138 55.912 56.048 0.004 0.000 1.191 259 H CB 0.219 29.983 29.762 0.004 0.000 1.536 259 H HN 0.324 nan 8.280 nan 0.000 0.529 260 N N 1.026 119.780 118.700 0.090 0.000 2.320 260 N HA 0.180 4.909 4.740 -0.018 0.000 0.237 260 N C 0.686 176.218 175.510 0.037 0.000 1.129 260 N CA 0.613 53.700 53.050 0.063 0.000 0.854 260 N CB 1.218 39.739 38.487 0.057 0.000 1.083 260 N HN 0.456 nan 8.380 nan 0.000 0.504 261 G N 0.351 109.167 108.800 0.027 0.000 2.796 261 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.571 261 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.571 261 G C 0.142 175.038 174.900 -0.007 0.000 1.370 261 G CA 0.033 45.138 45.100 0.009 0.000 0.856 261 G HN 0.278 nan 8.290 nan 0.000 0.538 262 T N -2.825 111.716 114.554 -0.021 0.000 3.399 262 T HA 0.741 5.080 4.350 -0.018 0.000 0.305 262 T C 0.664 175.318 174.700 -0.076 0.000 0.983 262 T CA 1.269 63.342 62.100 -0.045 0.000 0.967 262 T CB 0.325 69.175 68.868 -0.030 0.000 1.186 262 T HN 2.230 nan 8.240 nan 0.000 0.504 263 A N 1.251 124.039 122.820 -0.055 0.000 2.322 263 A HA 0.737 5.046 4.320 -0.018 0.000 0.269 263 A C 0.421 177.961 177.584 -0.075 0.000 1.094 263 A CA -0.487 51.512 52.037 -0.063 0.000 0.807 263 A CB 0.490 19.477 19.000 -0.021 0.000 1.047 263 A HN 0.433 nan 8.150 nan 0.000 0.487 264 S N 0.921 116.561 115.700 -0.100 0.000 2.562 264 S HA 0.416 4.875 4.470 -0.018 0.000 0.275 264 S C 0.307 174.965 174.600 0.096 0.000 1.281 264 S CA -0.468 57.690 58.200 -0.071 0.000 1.045 264 S CB 0.426 63.511 63.200 -0.192 0.000 0.962 264 S HN 0.520 nan 8.310 nan 0.000 0.503 265 L N 2.214 123.537 121.223 0.167 0.000 2.503 265 L HA 0.117 4.446 4.340 -0.018 0.000 0.287 265 L C 1.109 178.163 176.870 0.306 0.000 1.252 265 L CA -0.378 54.552 54.840 0.151 0.000 0.835 265 L CB -0.014 42.043 42.059 -0.003 0.000 1.099 265 L HN 0.770 nan 8.230 nan 0.000 0.516 266 A N 1.774 124.740 122.820 0.243 0.000 2.409 266 A HA 0.388 4.697 4.320 -0.018 0.000 0.246 266 A C 0.108 177.884 177.584 0.319 0.000 1.099 266 A CA 0.025 52.209 52.037 0.245 0.000 0.789 266 A CB 0.141 19.248 19.000 0.178 0.000 1.053 266 A HN 0.680 nan 8.150 nan 0.000 0.503 267 T N 1.322 116.007 114.554 0.218 0.000 2.840 267 T HA 0.505 4.844 4.350 -0.018 0.000 0.287 267 T C -0.451 174.266 174.700 0.029 0.000 0.991 267 T CA -0.148 61.995 62.100 0.072 0.000 0.964 267 T CB 0.369 69.233 68.868 -0.006 0.000 0.954 267 T HN 0.582 nan 8.240 nan 0.000 0.438 268 F N 2.158 122.123 119.950 0.025 0.000 2.389 268 F HA 0.758 5.274 4.527 -0.019 0.000 0.337 268 F C 0.465 176.271 175.800 0.011 0.000 1.112 268 F CA -0.848 57.176 58.000 0.039 0.000 1.192 268 F CB 0.414 39.469 39.000 0.092 0.000 1.185 268 F HN 0.491 nan 8.300 nan 0.000 0.552 269 T N 0.346 115.061 114.554 0.269 0.000 2.916 269 T HA 0.935 5.274 4.350 -0.018 0.000 0.292 269 T C -0.390 174.536 174.700 0.377 0.000 1.055 269 T CA -0.294 61.951 62.100 0.241 0.000 1.009 269 T CB 1.396 70.338 68.868 0.123 0.000 1.118 269 T HN 1.490 nan 8.240 nan 0.000 0.497 270 G N 0.236 109.243 108.800 0.346 0.000 2.488 270 G HA2 0.608 4.557 3.960 -0.018 0.000 0.301 270 G HA3 0.608 4.557 3.960 -0.018 0.000 0.301 270 G C -1.965 172.929 174.900 -0.010 0.000 1.339 270 G CA -1.115 44.034 45.100 0.082 0.000 0.803 270 G HN 0.848 nan 8.290 nan 0.000 0.482 271 R N -0.124 120.213 120.500 -0.271 0.000 2.574 271 R HA 0.575 4.904 4.340 -0.018 0.000 0.288 271 R C -1.232 174.926 176.300 -0.237 0.000 1.004 271 R CA -0.806 55.147 56.100 -0.245 0.000 0.895 271 R CB 1.413 31.537 30.300 -0.294 0.000 1.191 271 R HN 0.352 nan 8.270 nan 0.000 0.444 272 I N 4.157 124.568 120.570 -0.264 0.000 2.304 272 I HA 0.207 4.366 4.170 -0.018 0.000 0.291 272 I C -0.151 175.571 176.117 -0.658 0.000 1.018 272 I CA -0.200 60.874 61.300 -0.376 0.000 1.260 272 I CB 1.529 39.136 38.000 -0.655 0.000 1.390 272 I HN 0.648 nan 8.210 nan 0.000 0.475 273 T N 7.014 121.290 114.554 -0.462 0.000 2.794 273 T HA 0.521 4.861 4.350 -0.018 0.000 0.280 273 T C 0.052 174.500 174.700 -0.420 0.000 0.987 273 T CA -0.246 61.593 62.100 -0.436 0.000 0.993 273 T CB 0.846 69.599 68.868 -0.191 0.000 0.939 273 T HN 0.075 nan 8.240 nan 0.000 0.449 274 F N 0.000 119.829 119.950 -0.201 0.000 2.286 274 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 274 F CA 0.000 57.849 58.000 -0.251 0.000 1.383 274 F CB 0.000 38.781 39.000 -0.366 0.000 1.145 274 F HN 0.000 nan 8.300 nan 0.000 0.574