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 2qrj_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTLHLRAET KPLEARAALT PTTVKKLIAK GFKIYVEDSP QSTFNINEYR DATA SEQUENCE QAGAIIVPAG SWKTAPRDRI IIGLKEMPET DTFPLVHEHI QFAHCYKDQA DATA SEQUENCE GWQNVLMRFI KGHGTLYDLE FLENDQGRRV AAFGFYAGFA GAALGVRDWA DATA SEQUENCE FKQTHSDDED LPAVSPYPNE KALVKDVTKD YKEALATGAR KPTVLIIGAL DATA SEQUENCE GRcGSGAIDL LHKVGIPDAN ILKWDIKETS RGGPFDEIPQ ADIFINcIYL DATA SEQUENCE SKPIAPFTNM EKLNNPNRRL RTVVDVSADT TNPHNPIPIY TVATVFNKPT DATA SEQUENCE VLVPTTAGPK LSVISIDHLP SLLPREASEF FSHDLLPSLE LLPQRKTAPV DATA SEQUENCE WVRAKKLFDR HCARV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.411 177.584 -0.288 0.000 1.274 3 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 3 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 4 V N 1.072 120.716 119.914 -0.451 0.000 2.760 4 V HA 0.612 4.737 4.120 0.008 0.000 0.309 4 V C -0.387 175.571 176.094 -0.226 0.000 1.077 4 V CA -0.312 61.734 62.300 -0.423 0.000 0.910 4 V CB 2.021 33.402 31.823 -0.737 0.000 1.008 4 V HN 0.300 nan 8.190 nan 0.000 0.424 5 T N 6.175 120.704 114.554 -0.042 0.000 2.771 5 T HA 0.657 5.012 4.350 0.008 0.000 0.281 5 T C -0.409 174.383 174.700 0.153 0.000 0.982 5 T CA -0.209 61.954 62.100 0.105 0.000 0.978 5 T CB 0.746 69.714 68.868 0.167 0.000 0.930 5 T HN 0.328 nan 8.240 nan 0.000 0.447 6 L N 3.215 124.571 121.223 0.223 0.000 2.325 6 L HA 0.458 4.803 4.340 0.008 0.000 0.278 6 L C 0.063 177.072 176.870 0.231 0.000 1.023 6 L CA -0.926 54.033 54.840 0.198 0.000 0.811 6 L CB 1.266 43.436 42.059 0.185 0.000 1.249 6 L HN 0.592 nan 8.230 nan 0.000 0.431 7 H N 4.398 123.514 119.070 0.076 0.000 2.762 7 H HA 0.241 4.802 4.556 0.009 0.000 0.310 7 H C -1.200 174.132 175.328 0.007 0.000 1.004 7 H CA -0.828 55.261 56.048 0.069 0.000 1.267 7 H CB 1.797 31.557 29.762 -0.004 0.000 1.437 7 H HN 0.345 nan 8.280 nan 0.000 0.498 8 L N 6.439 127.657 121.223 -0.007 0.000 2.433 8 L HA 0.181 4.526 4.340 0.008 0.000 0.284 8 L C 0.664 177.560 176.870 0.043 0.000 1.120 8 L CA -0.016 54.816 54.840 -0.014 0.000 0.879 8 L CB 0.002 41.982 42.059 -0.132 0.000 1.232 8 L HN 0.557 nan 8.230 nan 0.000 0.454 9 R N 4.634 125.192 120.500 0.096 0.000 2.489 9 R HA 0.423 4.768 4.340 0.008 0.000 0.287 9 R C -0.191 176.157 176.300 0.081 0.000 1.053 9 R CA 0.070 56.224 56.100 0.090 0.000 1.036 9 R CB 0.551 30.745 30.300 -0.177 0.000 0.966 9 R HN 0.807 nan 8.270 nan 0.000 0.432 10 A N 5.087 127.989 122.820 0.136 0.000 2.492 10 A HA 0.080 4.404 4.320 0.008 0.000 0.254 10 A C -0.197 177.454 177.584 0.111 0.000 1.091 10 A CA -0.311 51.795 52.037 0.115 0.000 0.768 10 A CB 0.204 19.281 19.000 0.128 0.000 1.028 10 A HN 0.794 nan 8.150 nan 0.000 0.498 11 E N 1.811 122.065 120.200 0.089 0.000 2.413 11 E HA 0.091 4.446 4.350 0.008 0.000 0.263 11 E C 1.048 177.690 176.600 0.070 0.000 1.015 11 E CA 0.970 57.412 56.400 0.071 0.000 0.916 11 E CB 0.501 30.235 29.700 0.056 0.000 0.947 11 E HN 0.769 nan 8.360 nan 0.000 0.440 12 T N -1.377 113.213 114.554 0.059 0.000 2.959 12 T HA 0.069 4.423 4.350 0.008 0.000 0.254 12 T C 0.615 175.324 174.700 0.014 0.000 1.003 12 T CA -0.463 61.669 62.100 0.054 0.000 0.950 12 T CB 0.445 69.365 68.868 0.087 0.000 1.090 12 T HN 0.041 nan 8.240 nan 0.000 0.503 13 K N 3.545 123.934 120.400 -0.017 0.000 2.491 13 K HA 0.141 4.466 4.320 0.008 0.000 0.279 13 K C -2.661 173.883 176.600 -0.093 0.000 1.026 13 K CA -1.309 54.932 56.287 -0.077 0.000 1.070 13 K CB -0.010 32.408 32.500 -0.137 0.000 0.887 13 K HN 0.246 nan 8.250 nan 0.000 0.481 14 P HA -0.026 nan 4.420 nan 0.000 0.263 14 P C 0.248 177.511 177.300 -0.062 0.000 1.195 14 P CA 0.170 63.237 63.100 -0.055 0.000 0.762 14 P CB 0.271 31.945 31.700 -0.044 0.000 0.799 15 L N -0.637 120.591 121.223 0.010 0.000 4.696 15 L HA -0.244 4.101 4.340 0.008 0.000 0.425 15 L C 0.552 177.497 176.870 0.124 0.000 1.115 15 L CA 0.381 55.280 54.840 0.097 0.000 0.996 15 L CB -1.779 40.409 42.059 0.215 0.000 2.077 15 L HN 0.361 nan 8.230 nan 0.000 0.792 16 E N 1.692 121.896 120.200 0.006 0.000 2.166 16 E HA 0.464 4.819 4.350 0.008 0.000 0.279 16 E C 0.754 177.381 176.600 0.044 0.000 1.095 16 E CA 0.742 57.142 56.400 -0.001 0.000 0.888 16 E CB 1.383 31.028 29.700 -0.091 0.000 1.041 16 E HN 0.268 nan 8.360 nan 0.000 0.414 17 A N 5.737 128.596 122.820 0.065 0.000 2.390 17 A HA 0.210 4.535 4.320 0.008 0.000 0.232 17 A C 0.741 178.364 177.584 0.065 0.000 1.233 17 A CA -0.150 51.913 52.037 0.043 0.000 0.907 17 A CB 0.185 19.179 19.000 -0.010 0.000 0.967 17 A HN 0.513 nan 8.150 nan 0.000 0.512 18 R N -0.462 120.081 120.500 0.072 0.000 2.649 18 R HA 0.624 4.969 4.340 0.008 0.000 0.270 18 R C -0.126 176.323 176.300 0.248 0.000 1.105 18 R CA 0.418 56.608 56.100 0.150 0.000 1.193 18 R CB 0.715 31.034 30.300 0.031 0.000 1.120 18 R HN 0.296 nan 8.270 nan 0.000 0.561 19 A N -0.000 123.051 122.820 0.385 0.000 2.435 19 A HA 0.583 4.908 4.320 0.008 0.000 0.304 19 A C 0.222 178.003 177.584 0.328 0.000 1.064 19 A CA -0.354 51.883 52.037 0.334 0.000 0.727 19 A CB 1.746 20.979 19.000 0.389 0.000 1.284 19 A HN 0.774 nan 8.150 nan 0.000 0.415 20 A N 1.373 124.363 122.820 0.283 0.000 1.968 20 A HA 0.340 4.665 4.320 0.008 0.000 0.217 20 A C 0.637 178.384 177.584 0.270 0.000 1.169 20 A CA 1.026 53.274 52.037 0.352 0.000 0.638 20 A CB -0.323 18.857 19.000 0.300 0.000 0.812 20 A HN 0.688 nan 8.150 nan 0.000 0.446 21 L N 0.666 121.986 121.223 0.162 0.000 2.341 21 L HA 0.407 4.752 4.340 0.008 0.000 0.278 21 L C 0.164 177.051 176.870 0.028 0.000 1.005 21 L CA -0.677 54.214 54.840 0.085 0.000 0.818 21 L CB 2.118 44.213 42.059 0.060 0.000 1.259 21 L HN 0.274 nan 8.230 nan 0.000 0.418 22 T N -1.221 113.251 114.554 -0.137 0.000 2.927 22 T HA 0.394 4.749 4.350 0.008 0.000 0.281 22 T C -2.083 172.372 174.700 -0.409 0.000 0.998 22 T CA -2.014 59.744 62.100 -0.569 0.000 1.019 22 T CB 1.898 70.433 68.868 -0.554 0.000 1.061 22 T HN 0.247 nan 8.240 nan 0.000 0.518 23 P HA -0.117 nan 4.420 nan 0.000 0.216 23 P C 1.579 178.745 177.300 -0.222 0.000 1.154 23 P CA 1.364 64.162 63.100 -0.504 0.000 0.865 23 P CB -0.222 31.136 31.700 -0.570 0.000 0.789 24 T N -1.125 113.309 114.554 -0.200 0.000 2.708 24 T HA -0.144 4.211 4.350 0.008 0.000 0.266 24 T C 1.848 176.489 174.700 -0.099 0.000 1.037 24 T CA 2.257 64.285 62.100 -0.121 0.000 1.146 24 T CB -1.258 67.548 68.868 -0.104 0.000 0.865 24 T HN 0.350 nan 8.240 nan 0.000 0.435 25 T N 0.587 115.079 114.554 -0.103 0.000 2.904 25 T HA -0.026 4.329 4.350 0.008 0.000 0.267 25 T C 2.055 176.695 174.700 -0.101 0.000 1.059 25 T CA 0.757 62.803 62.100 -0.091 0.000 1.137 25 T CB -0.883 67.940 68.868 -0.075 0.000 0.879 25 T HN 0.174 nan 8.240 nan 0.000 0.467 26 V N 2.133 122.007 119.914 -0.066 0.000 2.287 26 V HA -0.192 3.933 4.120 0.008 0.000 0.248 26 V C 2.826 178.888 176.094 -0.054 0.000 1.053 26 V CA 2.285 64.563 62.300 -0.036 0.000 1.027 26 V CB -0.745 31.118 31.823 0.067 0.000 0.646 26 V HN 0.582 nan 8.190 nan 0.000 0.447 27 K N 0.226 120.593 120.400 -0.055 0.000 2.026 27 K HA -0.209 4.116 4.320 0.008 0.000 0.208 27 K C 2.219 178.786 176.600 -0.055 0.000 1.048 27 K CA 1.625 57.884 56.287 -0.048 0.000 0.929 27 K CB -0.185 32.286 32.500 -0.049 0.000 0.713 27 K HN 0.369 nan 8.250 nan 0.000 0.439 28 K N 0.490 120.846 120.400 -0.073 0.000 2.103 28 K HA -0.144 4.180 4.320 0.008 0.000 0.207 28 K C 2.161 178.690 176.600 -0.120 0.000 1.048 28 K CA 1.526 57.764 56.287 -0.082 0.000 0.930 28 K CB -0.159 32.289 32.500 -0.086 0.000 0.716 28 K HN 0.214 nan 8.250 nan 0.000 0.444 29 L N 0.601 121.708 121.223 -0.192 0.000 2.072 29 L HA -0.137 4.208 4.340 0.008 0.000 0.205 29 L C 2.338 179.157 176.870 -0.085 0.000 1.079 29 L CA 0.948 55.575 54.840 -0.354 0.000 0.752 29 L CB -0.327 41.377 42.059 -0.592 0.000 0.906 29 L HN 0.136 nan 8.230 nan 0.000 0.436 30 I N -0.013 120.546 120.570 -0.018 0.000 2.361 30 I HA -0.288 3.887 4.170 0.008 0.000 0.251 30 I C 2.717 178.865 176.117 0.051 0.000 1.133 30 I CA 1.074 62.404 61.300 0.049 0.000 1.413 30 I CB -0.371 37.637 38.000 0.013 0.000 1.073 30 I HN 0.209 nan 8.210 nan 0.000 0.424 31 A N 0.240 123.071 122.820 0.019 0.000 1.930 31 A HA -0.143 4.182 4.320 0.008 0.000 0.217 31 A C 2.108 179.721 177.584 0.048 0.000 1.175 31 A CA 1.258 53.307 52.037 0.020 0.000 0.627 31 A CB -0.213 18.785 19.000 -0.003 0.000 0.815 31 A HN 0.181 nan 8.150 nan 0.000 0.443 32 K N -1.028 119.419 120.400 0.078 0.000 2.487 32 K HA 0.124 4.449 4.320 0.008 0.000 0.192 32 K C 1.027 177.764 176.600 0.228 0.000 1.027 32 K CA 0.759 57.133 56.287 0.144 0.000 1.054 32 K CB -0.028 32.564 32.500 0.153 0.000 0.824 32 K HN 0.764 nan 8.250 nan 0.000 0.510 33 G N 0.938 109.859 108.800 0.203 0.000 2.179 33 G HA2 -0.227 3.737 3.960 0.008 0.000 0.220 33 G HA3 -0.227 3.737 3.960 0.008 0.000 0.220 33 G C 0.076 175.056 174.900 0.132 0.000 0.990 33 G CA -0.566 44.611 45.100 0.129 0.000 0.646 33 G HN 0.227 nan 8.290 nan 0.000 0.517 34 F N 1.158 121.095 119.950 -0.023 0.000 2.459 34 F HA 0.474 5.007 4.527 0.010 0.000 0.346 34 F C 1.048 176.829 175.800 -0.031 0.000 1.128 34 F CA 0.022 58.008 58.000 -0.023 0.000 1.268 34 F CB 0.849 39.835 39.000 -0.023 0.000 1.161 34 F HN -0.050 nan 8.300 nan 0.000 0.583 35 K N 3.996 124.470 120.400 0.123 0.000 2.183 35 K HA 0.555 4.880 4.320 0.008 0.000 0.274 35 K C -1.218 175.422 176.600 0.068 0.000 1.009 35 K CA -0.377 55.935 56.287 0.041 0.000 0.888 35 K CB 0.694 33.206 32.500 0.020 0.000 1.078 35 K HN 0.560 nan 8.250 nan 0.000 0.459 36 I N 5.069 125.605 120.570 -0.056 0.000 2.468 36 I HA 0.219 4.394 4.170 0.008 0.000 0.285 36 I C -1.105 174.887 176.117 -0.208 0.000 1.039 36 I CA -0.971 60.307 61.300 -0.036 0.000 1.074 36 I CB 1.177 39.174 38.000 -0.005 0.000 1.228 36 I HN 0.582 nan 8.210 nan 0.000 0.436 37 Y N 4.936 125.175 120.300 -0.101 0.000 2.334 37 Y HA 0.554 5.109 4.550 0.008 0.000 0.328 37 Y C 0.133 175.826 175.900 -0.346 0.000 1.130 37 Y CA -0.672 57.292 58.100 -0.227 0.000 1.163 37 Y CB 1.947 40.205 38.460 -0.336 0.000 1.207 37 Y HN 0.193 nan 8.280 nan 0.000 0.471 38 V N 3.403 123.206 119.914 -0.185 0.000 2.525 38 V HA 0.226 4.351 4.120 0.008 0.000 0.299 38 V C -0.541 175.427 176.094 -0.209 0.000 1.034 38 V CA -1.295 60.827 62.300 -0.297 0.000 0.863 38 V CB 1.600 33.126 31.823 -0.495 0.000 0.999 38 V HN 0.742 nan 8.190 nan 0.000 0.423 39 E N 2.355 122.457 120.200 -0.163 0.000 2.373 39 E HA 0.117 4.472 4.350 0.008 0.000 0.267 39 E C -0.583 176.001 176.600 -0.027 0.000 1.032 39 E CA -0.433 55.949 56.400 -0.029 0.000 0.889 39 E CB 0.951 30.707 29.700 0.094 0.000 0.984 39 E HN 0.578 nan 8.360 nan 0.000 0.425 40 D N 1.933 122.346 120.400 0.022 0.000 2.383 40 D HA -0.019 4.626 4.640 0.008 0.000 0.245 40 D C -1.003 175.334 176.300 0.062 0.000 1.263 40 D CA 0.222 54.248 54.000 0.043 0.000 0.936 40 D CB 0.228 41.057 40.800 0.049 0.000 1.053 40 D HN 0.182 nan 8.370 nan 0.000 0.507 41 S N 4.482 120.227 115.700 0.074 0.000 2.422 41 S HA 0.379 4.854 4.470 0.008 0.000 0.308 41 S C -1.393 173.260 174.600 0.089 0.000 1.097 41 S CA -1.391 56.861 58.200 0.087 0.000 1.099 41 S CB 1.349 64.608 63.200 0.098 0.000 0.976 41 S HN 0.312 nan 8.310 nan 0.000 0.471 42 P HA -0.066 nan 4.420 nan 0.000 0.223 42 P C 0.806 178.140 177.300 0.057 0.000 1.151 42 P CA 0.905 64.041 63.100 0.060 0.000 0.787 42 P CB 0.216 31.945 31.700 0.049 0.000 0.788 43 Q N -0.540 119.299 119.800 0.065 0.000 2.302 43 Q HA 0.052 4.397 4.340 0.008 0.000 0.202 43 Q C 1.041 177.081 176.000 0.066 0.000 0.936 43 Q CA 0.176 56.013 55.803 0.057 0.000 0.886 43 Q CB -0.016 28.756 28.738 0.058 0.000 0.986 43 Q HN 0.123 nan 8.270 nan 0.000 0.487 44 S N 0.132 115.895 115.700 0.104 0.000 2.549 44 S HA -0.019 4.456 4.470 0.008 0.000 0.283 44 S C 1.102 175.750 174.600 0.080 0.000 1.320 44 S CA -0.046 58.245 58.200 0.151 0.000 1.058 44 S CB 1.128 64.490 63.200 0.269 0.000 0.882 44 S HN 0.196 nan 8.310 nan 0.000 0.498 45 T N 4.519 119.062 114.554 -0.019 0.000 3.007 45 T HA 0.073 4.428 4.350 0.008 0.000 0.270 45 T C -0.022 174.488 174.700 -0.316 0.000 1.107 45 T CA 0.944 62.913 62.100 -0.219 0.000 1.118 45 T CB -0.458 68.187 68.868 -0.373 0.000 0.889 45 T HN 0.496 nan 8.240 nan 0.000 0.506 46 F N 2.679 122.680 119.950 0.086 0.000 2.404 46 F HA 0.431 4.962 4.527 0.006 0.000 0.339 46 F C 0.546 176.419 175.800 0.121 0.000 1.105 46 F CA -1.691 56.343 58.000 0.057 0.000 1.087 46 F CB 0.742 39.760 39.000 0.030 0.000 1.143 46 F HN 0.123 nan 8.300 nan 0.000 0.491 47 N N 2.308 121.142 118.700 0.223 0.000 2.476 47 N HA 0.268 5.013 4.740 0.008 0.000 0.275 47 N C 0.784 176.454 175.510 0.265 0.000 1.190 47 N CA -0.671 52.499 53.050 0.199 0.000 0.977 47 N CB 0.617 39.167 38.487 0.106 0.000 1.200 47 N HN 0.671 nan 8.380 nan 0.000 0.515 48 I N -2.968 117.741 120.570 0.232 0.000 2.567 48 I HA -0.138 4.037 4.170 0.008 0.000 0.257 48 I C 0.719 176.944 176.117 0.180 0.000 1.184 48 I CA 0.933 62.379 61.300 0.244 0.000 1.451 48 I CB -0.499 37.588 38.000 0.145 0.000 1.089 48 I HN 0.327 nan 8.210 nan 0.000 0.441 49 N N 1.965 120.735 118.700 0.116 0.000 2.188 49 N HA -0.161 4.584 4.740 0.008 0.000 0.184 49 N C 1.704 177.244 175.510 0.049 0.000 1.018 49 N CA 1.638 54.730 53.050 0.070 0.000 0.858 49 N CB -0.367 38.148 38.487 0.046 0.000 0.989 49 N HN 0.617 nan 8.380 nan 0.000 0.426 50 E N -0.015 120.199 120.200 0.023 0.000 2.077 50 E HA -0.165 4.190 4.350 0.008 0.000 0.193 50 E C 1.562 178.097 176.600 -0.108 0.000 0.989 50 E CA 1.025 57.383 56.400 -0.070 0.000 0.800 50 E CB -0.234 29.383 29.700 -0.139 0.000 0.746 50 E HN 0.433 nan 8.360 nan 0.000 0.452 51 Y N 0.702 121.010 120.300 0.013 0.000 2.263 51 Y HA -0.111 4.447 4.550 0.012 0.000 0.292 51 Y C 2.507 178.392 175.900 -0.025 0.000 1.130 51 Y CA 1.166 59.252 58.100 -0.022 0.000 1.179 51 Y CB -0.183 38.266 38.460 -0.020 0.000 0.998 51 Y HN -0.056 nan 8.280 nan 0.000 0.532 52 R N 0.669 121.253 120.500 0.139 0.000 2.073 52 R HA -0.220 4.125 4.340 0.008 0.000 0.234 52 R C 1.871 178.190 176.300 0.032 0.000 1.134 52 R CA 1.992 58.132 56.100 0.067 0.000 0.952 52 R CB -0.294 30.039 30.300 0.054 0.000 0.850 52 R HN 0.384 nan 8.270 nan 0.000 0.433 53 Q N -0.242 119.571 119.800 0.020 0.000 2.226 53 Q HA -0.087 4.258 4.340 0.008 0.000 0.204 53 Q C 1.949 177.943 176.000 -0.010 0.000 0.975 53 Q CA 1.525 57.328 55.803 0.000 0.000 0.866 53 Q CB -0.037 28.696 28.738 -0.008 0.000 0.915 53 Q HN 0.483 nan 8.270 nan 0.000 0.440 54 A N -0.084 122.730 122.820 -0.011 0.000 2.168 54 A HA 0.211 4.536 4.320 0.008 0.000 0.215 54 A C 1.596 179.178 177.584 -0.004 0.000 1.152 54 A CA 0.978 53.006 52.037 -0.016 0.000 0.716 54 A CB -0.270 18.715 19.000 -0.025 0.000 0.794 54 A HN 0.475 nan 8.150 nan 0.000 0.465 55 G N -2.379 106.423 108.800 0.003 0.000 2.159 55 G HA2 0.149 4.113 3.960 0.008 0.000 0.227 55 G HA3 0.149 4.113 3.960 0.008 0.000 0.227 55 G C 0.393 175.276 174.900 -0.029 0.000 0.986 55 G CA 0.178 45.270 45.100 -0.013 0.000 0.651 55 G HN 1.529 nan 8.290 nan 0.000 0.523 56 A N -0.046 122.773 122.820 -0.002 0.000 2.445 56 A HA 0.627 4.952 4.320 0.008 0.000 0.242 56 A C 0.592 178.127 177.584 -0.082 0.000 1.075 56 A CA 0.247 52.259 52.037 -0.041 0.000 0.777 56 A CB 0.210 19.224 19.000 0.023 0.000 1.013 56 A HN 0.837 nan 8.150 nan 0.000 0.493 57 I N 3.354 123.810 120.570 -0.191 0.000 2.337 57 I HA 0.100 4.275 4.170 0.008 0.000 0.291 57 I C -0.206 175.867 176.117 -0.073 0.000 1.046 57 I CA -0.273 60.919 61.300 -0.180 0.000 1.324 57 I CB 0.572 38.328 38.000 -0.405 0.000 1.409 57 I HN 0.385 nan 8.210 nan 0.000 0.494 58 I N 7.947 128.511 120.570 -0.011 0.000 2.471 58 I HA 0.190 4.365 4.170 0.008 0.000 0.286 58 I C 0.344 176.492 176.117 0.052 0.000 1.079 58 I CA 0.005 61.313 61.300 0.013 0.000 1.398 58 I CB 0.649 38.666 38.000 0.029 0.000 1.403 58 I HN 0.289 nan 8.210 nan 0.000 0.530 59 V N 5.546 125.489 119.914 0.049 0.000 3.074 59 V HA 0.729 4.854 4.120 0.008 0.000 0.314 59 V C -2.770 173.358 176.094 0.057 0.000 1.117 59 V CA -2.490 59.854 62.300 0.073 0.000 1.014 59 V CB 1.806 33.694 31.823 0.109 0.000 1.057 59 V HN 0.446 nan 8.190 nan 0.000 0.438 60 P HA 0.345 nan 4.420 nan 0.000 0.272 60 P C -0.273 177.078 177.300 0.086 0.000 1.223 60 P CA 0.156 63.291 63.100 0.058 0.000 0.784 60 P CB 0.370 32.093 31.700 0.039 0.000 0.923 61 A N 2.140 125.010 122.820 0.083 0.000 2.546 61 A HA 0.410 4.735 4.320 0.008 0.000 0.243 61 A C 1.502 179.156 177.584 0.117 0.000 1.063 61 A CA 0.805 52.912 52.037 0.117 0.000 0.757 61 A CB -1.562 17.497 19.000 0.098 0.000 0.991 61 A HN 0.886 nan 8.150 nan 0.000 0.503 62 G N 1.433 110.351 108.800 0.197 0.000 2.176 62 G HA2 -0.274 3.691 3.960 0.008 0.000 0.253 62 G HA3 -0.274 3.691 3.960 0.008 0.000 0.253 62 G C 1.261 176.062 174.900 -0.164 0.000 0.979 62 G CA 1.137 46.279 45.100 0.070 0.000 0.641 62 G HN 2.105 nan 8.290 nan 0.000 0.530 63 S N 0.205 115.911 115.700 0.010 0.000 2.474 63 S HA -0.078 4.397 4.470 0.008 0.000 0.235 63 S C 2.076 176.591 174.600 -0.142 0.000 0.997 63 S CA 1.374 59.548 58.200 -0.043 0.000 0.949 63 S CB -0.899 62.346 63.200 0.075 0.000 0.766 63 S HN 1.247 nan 8.310 nan 0.000 0.517 64 W N 3.695 124.870 121.300 -0.208 0.000 2.341 64 W HA -0.145 4.520 4.660 0.008 0.000 0.283 64 W C 1.286 177.599 176.519 -0.344 0.000 1.215 64 W CA 1.199 58.162 57.345 -0.636 0.000 1.211 64 W CB -0.774 28.346 29.460 -0.568 0.000 1.131 64 W HN 0.547 nan 8.180 nan 0.000 0.552 65 K N 1.499 121.303 120.400 -0.992 0.000 2.458 65 K HA 0.083 4.408 4.320 0.008 0.000 0.194 65 K C 0.946 177.254 176.600 -0.487 0.000 1.024 65 K CA 1.341 57.035 56.287 -0.989 0.000 1.108 65 K CB -0.440 31.130 32.500 -1.550 0.000 0.846 65 K HN 0.121 nan 8.250 nan 0.000 0.518 66 T N -3.592 110.780 114.554 -0.304 0.000 3.192 66 T HA 0.386 4.741 4.350 0.008 0.000 0.295 66 T C 0.481 175.131 174.700 -0.083 0.000 0.947 66 T CA -0.369 61.625 62.100 -0.176 0.000 0.916 66 T CB 0.427 69.182 68.868 -0.189 0.000 1.169 66 T HN 0.232 nan 8.240 nan 0.000 0.540 67 A N 2.759 125.541 122.820 -0.062 0.000 2.386 67 A HA 0.637 4.961 4.320 0.008 0.000 0.248 67 A C -2.360 175.297 177.584 0.121 0.000 1.082 67 A CA -1.284 50.726 52.037 -0.045 0.000 0.789 67 A CB -0.383 18.482 19.000 -0.224 0.000 1.025 67 A HN 0.257 nan 8.150 nan 0.000 0.490 68 P HA -0.013 nan 4.420 nan 0.000 0.264 68 P C 0.736 178.111 177.300 0.126 0.000 1.179 68 P CA 0.141 63.272 63.100 0.052 0.000 0.763 68 P CB 0.345 32.057 31.700 0.020 0.000 0.806 69 R N 3.149 123.634 120.500 -0.025 0.000 2.293 69 R HA -0.140 4.205 4.340 0.008 0.000 0.219 69 R C 1.162 177.476 176.300 0.024 0.000 1.091 69 R CA 1.535 57.543 56.100 -0.153 0.000 1.004 69 R CB -0.234 29.971 30.300 -0.159 0.000 0.865 69 R HN 0.561 nan 8.270 nan 0.000 0.469 70 D N -0.592 119.844 120.400 0.059 0.000 2.348 70 D HA -0.079 4.566 4.640 0.008 0.000 0.211 70 D C -0.039 176.312 176.300 0.085 0.000 0.998 70 D CA 0.010 54.045 54.000 0.058 0.000 0.873 70 D CB -0.018 40.799 40.800 0.028 0.000 0.925 70 D HN 0.081 nan 8.370 nan 0.000 0.524 71 R N 1.019 121.597 120.500 0.130 0.000 2.401 71 R HA 0.311 4.656 4.340 0.008 0.000 0.299 71 R C 0.178 176.526 176.300 0.080 0.000 1.064 71 R CA -0.208 55.954 56.100 0.103 0.000 1.000 71 R CB 1.182 31.520 30.300 0.063 0.000 0.973 71 R HN 0.149 nan 8.270 nan 0.000 0.438 72 I N 5.191 125.789 120.570 0.046 0.000 2.379 72 I HA 0.061 4.235 4.170 0.008 0.000 0.290 72 I C 0.382 176.473 176.117 -0.045 0.000 1.063 72 I CA -0.169 61.132 61.300 0.001 0.000 1.351 72 I CB 0.531 38.519 38.000 -0.021 0.000 1.410 72 I HN 0.287 nan 8.210 nan 0.000 0.505 73 I N 7.871 128.317 120.570 -0.207 0.000 2.352 73 I HA 0.321 4.495 4.170 0.008 0.000 0.290 73 I C 0.003 176.018 176.117 -0.170 0.000 1.036 73 I CA -0.142 60.974 61.300 -0.306 0.000 1.336 73 I CB 0.982 38.528 38.000 -0.758 0.000 1.407 73 I HN 0.526 nan 8.210 nan 0.000 0.497 74 I N 5.287 125.831 120.570 -0.042 0.000 2.436 74 I HA 0.763 4.937 4.170 0.008 0.000 0.289 74 I C -0.072 176.067 176.117 0.037 0.000 1.010 74 I CA 0.028 61.347 61.300 0.032 0.000 1.098 74 I CB 1.749 39.792 38.000 0.072 0.000 1.266 74 I HN 0.677 nan 8.210 nan 0.000 0.434 75 G N 5.744 114.586 108.800 0.070 0.000 2.727 75 G HA2 0.443 4.408 3.960 0.008 0.000 0.289 75 G HA3 0.443 4.408 3.960 0.008 0.000 0.289 75 G C -0.332 174.674 174.900 0.178 0.000 1.418 75 G CA -0.568 44.584 45.100 0.087 0.000 0.818 75 G HN 0.595 nan 8.290 nan 0.000 0.486 76 L N -0.887 120.455 121.223 0.197 0.000 2.187 76 L HA 0.329 4.674 4.340 0.008 0.000 0.197 76 L C 1.098 178.140 176.870 0.285 0.000 1.090 76 L CA 0.528 55.551 54.840 0.304 0.000 0.781 76 L CB -0.181 41.998 42.059 0.199 0.000 0.956 76 L HN 0.211 nan 8.230 nan 0.000 0.463 77 K N 0.659 121.140 120.400 0.135 0.000 2.267 77 K HA 0.313 4.638 4.320 0.008 0.000 0.236 77 K C -0.369 176.287 176.600 0.093 0.000 1.030 77 K CA -0.616 55.732 56.287 0.102 0.000 0.930 77 K CB 0.427 32.929 32.500 0.004 0.000 1.182 77 K HN -0.078 nan 8.250 nan 0.000 0.474 78 E N 0.456 120.716 120.200 0.099 0.000 2.409 78 E HA 0.140 4.495 4.350 0.008 0.000 0.257 78 E C 0.012 176.635 176.600 0.038 0.000 1.150 78 E CA 0.106 56.553 56.400 0.078 0.000 0.942 78 E CB 0.172 29.934 29.700 0.104 0.000 0.979 78 E HN 0.271 nan 8.360 nan 0.000 0.447 79 M N 1.452 121.064 119.600 0.019 0.000 2.283 79 M HA 0.316 4.800 4.480 0.008 0.000 0.314 79 M C -2.071 174.252 176.300 0.038 0.000 1.153 79 M CA -2.003 53.317 55.300 0.034 0.000 1.084 79 M CB 0.481 33.090 32.600 0.016 0.000 1.468 79 M HN 0.229 nan 8.290 nan 0.000 0.474 80 P HA -0.089 nan 4.420 nan 0.000 0.261 80 P C 0.052 177.361 177.300 0.016 0.000 1.173 80 P CA 0.328 63.456 63.100 0.047 0.000 0.760 80 P CB 0.351 32.097 31.700 0.077 0.000 0.783 81 E N 1.134 121.341 120.200 0.011 0.000 2.160 81 E HA -0.168 4.187 4.350 0.008 0.000 0.195 81 E C 1.680 178.277 176.600 -0.005 0.000 0.991 81 E CA 1.527 57.928 56.400 0.001 0.000 0.810 81 E CB -0.666 29.036 29.700 0.004 0.000 0.742 81 E HN 0.464 nan 8.360 nan 0.000 0.466 82 T N 0.696 115.254 114.554 0.007 0.000 3.072 82 T HA -0.084 4.270 4.350 0.008 0.000 0.266 82 T C -0.051 174.655 174.700 0.009 0.000 1.127 82 T CA 0.178 62.285 62.100 0.012 0.000 1.107 82 T CB -0.093 68.791 68.868 0.026 0.000 0.910 82 T HN -0.103 nan 8.240 nan 0.000 0.513 83 D N 1.329 121.718 120.400 -0.018 0.000 2.295 83 D HA 0.312 4.957 4.640 0.008 0.000 0.248 83 D C -0.281 175.901 176.300 -0.196 0.000 1.154 83 D CA 0.478 54.428 54.000 -0.082 0.000 0.857 83 D CB 1.384 42.100 40.800 -0.140 0.000 1.117 83 D HN 0.021 nan 8.370 nan 0.000 0.468 84 T N 3.570 118.031 114.554 -0.154 0.000 3.198 84 T HA 0.469 4.824 4.350 0.008 0.000 0.352 84 T C -1.463 173.216 174.700 -0.034 0.000 1.197 84 T CA -0.700 61.315 62.100 -0.141 0.000 1.427 84 T CB -0.817 68.023 68.868 -0.046 0.000 0.983 84 T HN 0.263 nan 8.240 nan 0.000 0.560 85 F N 1.101 121.037 119.950 -0.023 0.000 2.613 85 F HA 0.844 5.376 4.527 0.008 0.000 0.310 85 F C -3.007 172.768 175.800 -0.042 0.000 1.085 85 F CA -3.215 54.765 58.000 -0.034 0.000 0.945 85 F CB -0.016 38.957 39.000 -0.045 0.000 1.298 85 F HN 0.022 nan 8.300 nan 0.000 0.455 86 P HA 0.013 nan 4.420 nan 0.000 0.263 86 P C -0.749 176.628 177.300 0.129 0.000 1.175 86 P CA 0.117 63.263 63.100 0.076 0.000 0.761 86 P CB 0.397 32.144 31.700 0.077 0.000 0.794 87 L N 4.962 126.153 121.223 -0.053 0.000 2.270 87 L HA 0.066 4.411 4.340 0.008 0.000 0.286 87 L C 1.286 178.195 176.870 0.065 0.000 1.059 87 L CA 0.022 54.819 54.840 -0.071 0.000 0.839 87 L CB 0.399 41.984 42.059 -0.791 0.000 1.221 87 L HN 0.238 nan 8.230 nan 0.000 0.431 88 V N 0.525 120.535 119.914 0.161 0.000 3.354 88 V HA 0.154 4.278 4.120 0.008 0.000 0.258 88 V C 1.092 177.189 176.094 0.004 0.000 1.159 88 V CA 0.230 62.556 62.300 0.043 0.000 1.125 88 V CB -0.606 31.170 31.823 -0.079 0.000 0.774 88 V HN 0.605 nan 8.190 nan 0.000 0.464 89 H N 1.327 120.529 119.070 0.221 0.000 2.495 89 H HA 0.478 5.039 4.556 0.008 0.000 0.350 89 H C -0.403 175.043 175.328 0.197 0.000 1.202 89 H CA -0.445 55.685 56.048 0.136 0.000 1.322 89 H CB 0.954 30.695 29.762 -0.035 0.000 1.544 89 H HN 0.471 nan 8.280 nan 0.000 0.565 90 E N 1.377 121.718 120.200 0.234 0.000 2.324 90 E HA 0.085 4.439 4.350 0.008 0.000 0.271 90 E C -0.637 176.043 176.600 0.134 0.000 1.028 90 E CA 0.169 56.684 56.400 0.191 0.000 0.890 90 E CB 0.364 30.204 29.700 0.233 0.000 1.004 90 E HN 0.384 nan 8.360 nan 0.000 0.431 91 H N 1.683 120.856 119.070 0.171 0.000 2.495 91 H HA 0.418 4.978 4.556 0.008 0.000 0.348 91 H C -0.537 174.882 175.328 0.153 0.000 1.113 91 H CA -0.527 55.609 56.048 0.147 0.000 1.195 91 H CB 1.074 30.983 29.762 0.246 0.000 1.521 91 H HN 0.346 nan 8.280 nan 0.000 0.509 92 I N 3.894 124.600 120.570 0.227 0.000 2.389 92 I HA 0.329 4.503 4.170 0.008 0.000 0.288 92 I C -0.716 175.496 176.117 0.158 0.000 0.999 92 I CA -0.378 61.058 61.300 0.225 0.000 1.129 92 I CB 1.070 39.197 38.000 0.211 0.000 1.288 92 I HN 0.658 nan 8.210 nan 0.000 0.444 93 Q N 4.855 124.713 119.800 0.098 0.000 2.776 93 Q HA 0.414 4.759 4.340 0.008 0.000 0.289 93 Q C -1.822 174.134 176.000 -0.073 0.000 0.912 93 Q CA -0.915 54.932 55.803 0.073 0.000 0.789 93 Q CB 1.191 29.990 28.738 0.102 0.000 1.498 93 Q HN 0.328 nan 8.270 nan 0.000 0.408 94 F N 1.164 121.104 119.950 -0.015 0.000 2.444 94 F HA 0.528 5.059 4.527 0.007 0.000 0.360 94 F C 0.953 176.596 175.800 -0.262 0.000 1.106 94 F CA 0.421 58.296 58.000 -0.209 0.000 1.170 94 F CB 1.491 40.330 39.000 -0.269 0.000 1.113 94 F HN 0.854 nan 8.300 nan 0.000 0.521 95 A N 2.144 124.854 122.820 -0.183 0.000 2.140 95 A HA 0.097 4.422 4.320 0.008 0.000 0.209 95 A C 0.530 178.099 177.584 -0.025 0.000 1.181 95 A CA 0.007 51.985 52.037 -0.098 0.000 0.824 95 A CB -0.383 18.532 19.000 -0.142 0.000 0.879 95 A HN 0.796 nan 8.150 nan 0.000 0.480 96 H N -1.061 118.022 119.070 0.022 0.000 2.672 96 H HA -0.173 4.388 4.556 0.008 0.000 0.325 96 H C 0.727 176.074 175.328 0.033 0.000 1.158 96 H CA 0.888 56.963 56.048 0.046 0.000 1.134 96 H CB -2.043 27.754 29.762 0.059 0.000 1.553 96 H HN 0.943 nan 8.280 nan 0.000 0.419 97 C N -2.508 116.804 119.300 0.019 0.000 3.722 97 C HA 0.302 4.767 4.460 0.008 0.000 0.279 97 C C 1.147 176.176 174.990 0.064 0.000 1.819 97 C CA -0.683 58.414 59.018 0.133 0.000 1.744 97 C CB -0.788 27.086 27.740 0.223 0.000 3.247 97 C HN 0.393 nan 8.230 nan 0.000 0.549 98 Y N 1.373 121.504 120.300 -0.282 0.000 2.467 98 Y HA 0.375 4.930 4.550 0.008 0.000 0.250 98 Y C 1.408 177.068 175.900 -0.399 0.000 1.155 98 Y CA -0.126 57.541 58.100 -0.722 0.000 1.249 98 Y CB -0.133 37.734 38.460 -0.988 0.000 1.146 98 Y HN 0.393 nan 8.280 nan 0.000 0.524 99 K N 0.480 120.842 120.400 -0.065 0.000 2.896 99 K HA 0.137 4.462 4.320 0.008 0.000 0.210 99 K C -0.624 175.891 176.600 -0.142 0.000 1.116 99 K CA -0.037 56.229 56.287 -0.034 0.000 1.050 99 K CB 0.292 32.847 32.500 0.092 0.000 0.812 99 K HN -0.090 nan 8.250 nan 0.000 0.462 100 D N 1.280 121.418 120.400 -0.436 0.000 2.792 100 D HA -0.195 4.450 4.640 0.008 0.000 0.231 100 D C -0.509 175.740 176.300 -0.084 0.000 1.160 100 D CA 1.152 54.802 54.000 -0.583 0.000 0.697 100 D CB -0.893 39.723 40.800 -0.306 0.000 1.070 100 D HN 0.361 nan 8.370 nan 0.000 0.426 101 Q N -0.245 119.572 119.800 0.028 0.000 2.421 101 Q HA 0.458 4.803 4.340 0.008 0.000 0.255 101 Q C 0.588 176.763 176.000 0.291 0.000 1.013 101 Q CA 0.307 56.200 55.803 0.150 0.000 0.895 101 Q CB 0.516 29.335 28.738 0.135 0.000 1.271 101 Q HN 0.333 nan 8.270 nan 0.000 0.460 102 A N 1.558 124.495 122.820 0.196 0.000 2.580 102 A HA 0.360 4.685 4.320 0.008 0.000 0.244 102 A C 1.219 178.904 177.584 0.168 0.000 1.045 102 A CA 0.673 52.815 52.037 0.174 0.000 0.761 102 A CB -1.061 17.997 19.000 0.096 0.000 0.962 102 A HN 1.163 nan 8.150 nan 0.000 0.512 103 G N 1.885 110.761 108.800 0.127 0.000 2.143 103 G HA2 -0.294 3.670 3.960 0.008 0.000 0.248 103 G HA3 -0.294 3.670 3.960 0.008 0.000 0.248 103 G C 0.784 175.718 174.900 0.058 0.000 0.991 103 G CA 0.818 45.940 45.100 0.036 0.000 0.689 103 G HN 1.673 nan 8.290 nan 0.000 0.522 104 W N -0.108 121.222 121.300 0.051 0.000 2.363 104 W HA -0.096 4.568 4.660 0.008 0.000 0.296 104 W C 1.540 178.103 176.519 0.073 0.000 1.212 104 W CA 1.465 58.849 57.345 0.066 0.000 1.260 104 W CB -0.892 28.612 29.460 0.073 0.000 1.131 104 W HN 0.407 nan 8.180 nan 0.000 0.530 105 Q N 1.444 120.757 119.800 -0.812 0.000 2.084 105 Q HA -0.185 4.159 4.340 0.008 0.000 0.202 105 Q C 1.935 177.774 176.000 -0.269 0.000 0.978 105 Q CA 2.520 57.869 55.803 -0.756 0.000 0.844 105 Q CB -0.787 27.413 28.738 -0.898 0.000 0.898 105 Q HN 0.477 nan 8.270 nan 0.000 0.426 106 N N -0.698 117.888 118.700 -0.190 0.000 2.223 106 N HA -0.124 4.621 4.740 0.008 0.000 0.185 106 N C 1.502 176.999 175.510 -0.022 0.000 1.016 106 N CA 1.017 54.013 53.050 -0.090 0.000 0.863 106 N CB 0.074 38.515 38.487 -0.076 0.000 0.983 106 N HN -0.008 nan 8.380 nan 0.000 0.429 107 V N 1.187 121.124 119.914 0.039 0.000 2.307 107 V HA -0.175 3.949 4.120 0.008 0.000 0.245 107 V C 2.096 178.339 176.094 0.249 0.000 1.045 107 V CA 1.402 63.777 62.300 0.125 0.000 1.024 107 V CB -0.527 31.404 31.823 0.180 0.000 0.651 107 V HN 0.313 nan 8.190 nan 0.000 0.449 108 L N -1.030 120.342 121.223 0.248 0.000 2.141 108 L HA -0.116 4.228 4.340 0.008 0.000 0.209 108 L C 2.369 179.373 176.870 0.222 0.000 1.094 108 L CA 1.006 56.038 54.840 0.320 0.000 0.763 108 L CB -0.449 41.767 42.059 0.262 0.000 0.908 108 L HN 0.297 nan 8.230 nan 0.000 0.437 109 M N -0.529 119.116 119.600 0.076 0.000 2.686 109 M HA -0.069 4.415 4.480 0.008 0.000 0.246 109 M C 1.925 178.231 176.300 0.011 0.000 1.096 109 M CA 1.224 56.535 55.300 0.018 0.000 1.076 109 M CB -0.846 31.728 32.600 -0.044 0.000 1.504 109 M HN 0.229 nan 8.290 nan 0.000 0.524 110 R N -1.431 119.083 120.500 0.024 0.000 2.105 110 R HA 0.084 4.429 4.340 0.008 0.000 0.214 110 R C 1.960 178.217 176.300 -0.072 0.000 1.091 110 R CA 0.770 56.821 56.100 -0.082 0.000 1.007 110 R CB -0.199 29.973 30.300 -0.213 0.000 0.912 110 R HN 0.194 nan 8.270 nan 0.000 0.450 111 F N 1.253 121.248 119.950 0.075 0.000 2.171 111 F HA -0.143 4.389 4.527 0.008 0.000 0.300 111 F C 2.205 178.093 175.800 0.146 0.000 1.090 111 F CA 1.203 59.302 58.000 0.165 0.000 1.293 111 F CB -0.190 39.021 39.000 0.352 0.000 1.013 111 F HN -0.067 nan 8.300 nan 0.000 0.486 112 I N -0.137 120.579 120.570 0.243 0.000 2.202 112 I HA -0.276 3.899 4.170 0.008 0.000 0.242 112 I C 2.441 178.480 176.117 -0.130 0.000 1.091 112 I CA 1.291 62.625 61.300 0.057 0.000 1.368 112 I CB -0.383 37.623 38.000 0.011 0.000 1.058 112 I HN 0.003 nan 8.210 nan 0.000 0.410 113 K N 1.495 121.834 120.400 -0.102 0.000 2.063 113 K HA -0.138 4.187 4.320 0.008 0.000 0.208 113 K C 1.796 178.254 176.600 -0.237 0.000 1.048 113 K CA 1.871 58.063 56.287 -0.158 0.000 0.928 113 K CB -0.535 31.926 32.500 -0.065 0.000 0.713 113 K HN 0.302 nan 8.250 nan 0.000 0.442 114 G N -1.304 107.427 108.800 -0.116 0.000 2.985 114 G HA2 -0.054 3.911 3.960 0.008 0.000 0.209 114 G HA3 -0.054 3.911 3.960 0.008 0.000 0.209 114 G C -0.585 174.375 174.900 0.100 0.000 1.165 114 G CA 0.266 45.365 45.100 -0.001 0.000 0.776 114 G HN 0.625 nan 8.290 nan 0.000 0.541 115 H N -1.194 117.955 119.070 0.132 0.000 2.862 115 H HA -0.155 4.406 4.556 0.008 0.000 0.290 115 H C 1.283 176.725 175.328 0.190 0.000 1.211 115 H CA 0.472 56.611 56.048 0.152 0.000 1.140 115 H CB -1.672 28.146 29.762 0.093 0.000 1.341 115 H HN 0.500 nan 8.280 nan 0.000 0.392 116 G N 0.048 109.040 108.800 0.319 0.000 2.547 116 G HA2 0.499 4.464 3.960 0.008 0.000 0.291 116 G HA3 0.499 4.464 3.960 0.008 0.000 0.291 116 G C -0.092 175.026 174.900 0.363 0.000 1.211 116 G CA 0.047 45.364 45.100 0.363 0.000 0.950 116 G HN 0.171 nan 8.290 nan 0.000 0.504 117 T N -0.151 114.476 114.554 0.123 0.000 2.893 117 T HA 0.443 4.798 4.350 0.008 0.000 0.293 117 T C -1.147 172.996 174.700 -0.928 0.000 1.027 117 T CA -0.341 61.378 62.100 -0.635 0.000 0.988 117 T CB 1.797 70.367 68.868 -0.497 0.000 1.043 117 T HN 0.434 nan 8.240 nan 0.000 0.461 118 L N 3.427 123.491 121.223 -1.932 0.000 2.305 118 L HA 0.567 4.912 4.340 0.008 0.000 0.284 118 L C -1.725 174.680 176.870 -0.776 0.000 1.013 118 L CA -0.668 53.426 54.840 -1.243 0.000 0.819 118 L CB 0.428 41.604 42.059 -1.470 0.000 1.227 118 L HN 0.651 nan 8.230 nan 0.000 0.417 119 Y N 3.673 123.895 120.300 -0.129 0.000 2.491 119 Y HA 0.333 4.887 4.550 0.008 0.000 0.334 119 Y C 0.206 176.148 175.900 0.070 0.000 0.969 119 Y CA -0.635 57.523 58.100 0.096 0.000 1.241 119 Y CB 0.809 39.458 38.460 0.314 0.000 1.105 119 Y HN 0.537 nan 8.280 nan 0.000 0.503 120 D N 4.046 124.550 120.400 0.174 0.000 2.325 120 D HA 0.091 4.736 4.640 0.008 0.000 0.251 120 D C 1.015 177.317 176.300 0.003 0.000 1.196 120 D CA 0.169 54.190 54.000 0.035 0.000 0.866 120 D CB 1.174 41.965 40.800 -0.015 0.000 1.101 120 D HN 0.681 nan 8.370 nan 0.000 0.476 121 L N 3.346 124.407 121.223 -0.271 0.000 2.081 121 L HA -0.201 4.144 4.340 0.008 0.000 0.212 121 L C 2.316 178.901 176.870 -0.475 0.000 1.080 121 L CA 1.254 55.813 54.840 -0.468 0.000 0.754 121 L CB -0.255 41.243 42.059 -0.934 0.000 0.893 121 L HN 0.569 nan 8.230 nan 0.000 0.433 122 E N -0.218 119.647 120.200 -0.558 0.000 2.265 122 E HA -0.200 4.155 4.350 0.008 0.000 0.196 122 E C 1.453 177.751 176.600 -0.504 0.000 0.996 122 E CA 1.119 57.294 56.400 -0.375 0.000 0.832 122 E CB 0.123 29.576 29.700 -0.413 0.000 0.756 122 E HN 0.511 nan 8.360 nan 0.000 0.491 123 F N -0.505 119.436 119.950 -0.014 0.000 2.682 123 F HA 0.208 4.740 4.527 0.009 0.000 0.308 123 F C 0.061 175.858 175.800 -0.006 0.000 1.093 123 F CA -0.758 57.271 58.000 0.049 0.000 1.244 123 F CB 0.447 39.539 39.000 0.154 0.000 1.052 123 F HN -0.081 nan 8.300 nan 0.000 0.573 124 L N 2.218 123.463 121.223 0.036 0.000 2.628 124 L HA 0.009 4.354 4.340 0.008 0.000 0.274 124 L C 0.125 176.929 176.870 -0.109 0.000 1.209 124 L CA 0.466 55.239 54.840 -0.112 0.000 0.930 124 L CB -0.569 41.335 42.059 -0.258 0.000 1.183 124 L HN 0.216 nan 8.230 nan 0.000 0.492 125 E N 1.916 122.051 120.200 -0.109 0.000 2.367 125 E HA 0.312 4.667 4.350 0.008 0.000 0.273 125 E C -0.680 175.855 176.600 -0.109 0.000 0.903 125 E CA -0.968 55.385 56.400 -0.078 0.000 0.764 125 E CB 1.726 31.419 29.700 -0.011 0.000 1.252 125 E HN 0.619 nan 8.360 nan 0.000 0.446 126 N N 0.616 119.262 118.700 -0.089 0.000 2.322 126 N HA 0.020 4.765 4.740 0.008 0.000 0.270 126 N C 0.164 175.642 175.510 -0.053 0.000 1.286 126 N CA -0.057 52.943 53.050 -0.085 0.000 0.948 126 N CB 0.329 38.770 38.487 -0.076 0.000 1.164 126 N HN 0.297 nan 8.380 nan 0.000 0.551 127 D N -1.211 119.162 120.400 -0.045 0.000 2.348 127 D HA -0.069 4.576 4.640 0.008 0.000 0.216 127 D C 0.509 176.799 176.300 -0.016 0.000 0.970 127 D CA 1.073 55.057 54.000 -0.027 0.000 0.889 127 D CB -0.073 40.713 40.800 -0.023 0.000 0.912 127 D HN 0.545 nan 8.370 nan 0.000 0.524 128 Q N -0.956 118.834 119.800 -0.017 0.000 2.220 128 Q HA 0.358 4.703 4.340 0.008 0.000 0.205 128 Q C 1.262 177.261 176.000 -0.001 0.000 0.865 128 Q CA 0.307 56.105 55.803 -0.008 0.000 0.960 128 Q CB 0.775 29.508 28.738 -0.008 0.000 1.097 128 Q HN 0.177 nan 8.270 nan 0.000 0.493 129 G N 1.097 109.896 108.800 -0.002 0.000 2.184 129 G HA2 -0.374 3.590 3.960 0.008 0.000 0.264 129 G HA3 -0.374 3.590 3.960 0.008 0.000 0.264 129 G C 0.252 175.158 174.900 0.009 0.000 0.975 129 G CA 0.426 45.532 45.100 0.010 0.000 0.642 129 G HN 0.301 nan 8.290 nan 0.000 0.536 130 R N 0.983 121.480 120.500 -0.005 0.000 2.390 130 R HA 0.584 4.929 4.340 0.008 0.000 0.291 130 R C 0.745 177.030 176.300 -0.025 0.000 1.070 130 R CA -0.710 55.386 56.100 -0.008 0.000 1.014 130 R CB 0.271 30.565 30.300 -0.010 0.000 1.007 130 R HN 0.329 nan 8.270 nan 0.000 0.466 131 R N 2.826 123.316 120.500 -0.018 0.000 2.585 131 R HA -0.024 4.321 4.340 0.008 0.000 0.275 131 R C 1.261 177.519 176.300 -0.070 0.000 1.018 131 R CA 0.560 56.638 56.100 -0.037 0.000 1.072 131 R CB 0.537 30.830 30.300 -0.011 0.000 0.953 131 R HN 0.743 nan 8.270 nan 0.000 0.419 132 V N 0.415 120.255 119.914 -0.124 0.000 2.591 132 V HA 0.199 4.323 4.120 0.008 0.000 0.249 132 V C 0.581 176.551 176.094 -0.207 0.000 1.053 132 V CA 1.329 63.523 62.300 -0.177 0.000 1.068 132 V CB -0.212 31.461 31.823 -0.249 0.000 0.689 132 V HN 0.693 nan 8.190 nan 0.000 0.462 133 A N -0.668 122.023 122.820 -0.216 0.000 2.488 133 A HA 0.939 5.263 4.320 0.008 0.000 0.295 133 A C -0.621 176.974 177.584 0.018 0.000 1.045 133 A CA 0.106 51.961 52.037 -0.303 0.000 0.703 133 A CB 1.371 19.834 19.000 -0.896 0.000 1.271 133 A HN 1.694 nan 8.150 nan 0.000 0.400 134 A N 0.609 123.523 122.820 0.157 0.000 2.606 134 A HA 0.783 5.108 4.320 0.008 0.000 0.293 134 A C -0.887 176.825 177.584 0.213 0.000 1.082 134 A CA -0.445 51.764 52.037 0.286 0.000 0.685 134 A CB 0.507 19.630 19.000 0.204 0.000 1.284 134 A HN 1.035 nan 8.150 nan 0.000 0.408 135 F N 0.904 121.041 119.950 0.312 0.000 2.727 135 F HA 0.223 4.754 4.527 0.006 0.000 0.302 135 F C 2.165 178.082 175.800 0.194 0.000 1.097 135 F CA 0.810 58.949 58.000 0.231 0.000 1.330 135 F CB 0.274 39.302 39.000 0.046 0.000 1.084 135 F HN 0.755 nan 8.300 nan 0.000 0.578 136 G N 0.316 109.293 108.800 0.295 0.000 2.469 136 G HA2 -0.360 3.605 3.960 0.008 0.000 0.219 136 G HA3 -0.360 3.605 3.960 0.008 0.000 0.219 136 G C 1.718 176.709 174.900 0.152 0.000 1.150 136 G CA 0.852 46.068 45.100 0.193 0.000 0.763 136 G HN 0.376 nan 8.290 nan 0.000 0.561 137 F N 0.295 120.243 119.950 -0.004 0.000 2.069 137 F HA -0.120 4.411 4.527 0.006 0.000 0.298 137 F C 2.450 178.150 175.800 -0.167 0.000 1.113 137 F CA 1.573 59.474 58.000 -0.166 0.000 1.214 137 F CB -0.134 38.634 39.000 -0.387 0.000 0.978 137 F HN 0.170 nan 8.300 nan 0.000 0.474 138 Y N 0.026 120.507 120.300 0.302 0.000 2.439 138 Y HA 0.042 4.596 4.550 0.007 0.000 0.292 138 Y C 2.386 178.373 175.900 0.145 0.000 1.130 138 Y CA 0.591 58.822 58.100 0.219 0.000 1.254 138 Y CB -1.209 37.401 38.460 0.251 0.000 1.000 138 Y HN 0.173 nan 8.280 nan 0.000 0.554 139 A N 0.052 123.005 122.820 0.222 0.000 1.877 139 A HA -0.108 4.217 4.320 0.008 0.000 0.216 139 A C 2.620 180.223 177.584 0.032 0.000 1.186 139 A CA 1.835 53.937 52.037 0.109 0.000 0.620 139 A CB -1.398 17.650 19.000 0.079 0.000 0.822 139 A HN 0.436 nan 8.150 nan 0.000 0.443 140 G N -1.435 107.341 108.800 -0.041 0.000 2.421 140 G HA2 -0.213 3.752 3.960 0.008 0.000 0.216 140 G HA3 -0.213 3.752 3.960 0.008 0.000 0.216 140 G C 1.504 176.319 174.900 -0.140 0.000 1.171 140 G CA 1.078 46.099 45.100 -0.131 0.000 0.775 140 G HN 0.452 nan 8.290 nan 0.000 0.543 141 F N 2.259 122.011 119.950 -0.329 0.000 2.069 141 F HA -0.062 4.469 4.527 0.006 0.000 0.298 141 F C 2.883 178.632 175.800 -0.086 0.000 1.113 141 F CA 1.837 59.684 58.000 -0.255 0.000 1.214 141 F CB -0.116 38.737 39.000 -0.245 0.000 0.978 141 F HN 0.231 nan 8.300 nan 0.000 0.474 142 A N 0.017 122.980 122.820 0.238 0.000 1.930 142 A HA -0.018 4.307 4.320 0.008 0.000 0.217 142 A C 2.444 180.041 177.584 0.022 0.000 1.175 142 A CA 1.525 53.656 52.037 0.157 0.000 0.627 142 A CB -1.769 17.356 19.000 0.209 0.000 0.815 142 A HN 0.515 nan 8.150 nan 0.000 0.443 143 G N -0.253 108.534 108.800 -0.021 0.000 2.459 143 G HA2 -0.050 3.915 3.960 0.008 0.000 0.217 143 G HA3 -0.050 3.915 3.960 0.008 0.000 0.217 143 G C 1.788 176.616 174.900 -0.120 0.000 1.183 143 G CA 1.611 46.666 45.100 -0.076 0.000 0.776 143 G HN 0.820 nan 8.290 nan 0.000 0.552 144 A N 1.123 123.836 122.820 -0.178 0.000 1.940 144 A HA 0.203 4.528 4.320 0.008 0.000 0.219 144 A C 2.824 180.276 177.584 -0.221 0.000 1.176 144 A CA 2.417 54.316 52.037 -0.230 0.000 0.631 144 A CB -0.809 17.999 19.000 -0.320 0.000 0.814 144 A HN 0.858 nan 8.150 nan 0.000 0.446 145 A N -0.218 122.461 122.820 -0.236 0.000 1.877 145 A HA -0.059 4.266 4.320 0.008 0.000 0.216 145 A C 2.180 179.727 177.584 -0.062 0.000 1.186 145 A CA 1.562 53.484 52.037 -0.192 0.000 0.620 145 A CB -0.607 18.285 19.000 -0.179 0.000 0.822 145 A HN 0.481 nan 8.150 nan 0.000 0.443 146 L N -0.860 120.350 121.223 -0.023 0.000 2.093 146 L HA -0.078 4.267 4.340 0.008 0.000 0.208 146 L C 2.856 179.729 176.870 0.005 0.000 1.085 146 L CA 0.966 55.814 54.840 0.013 0.000 0.755 146 L CB -0.935 41.136 42.059 0.021 0.000 0.904 146 L HN 0.497 nan 8.230 nan 0.000 0.435 147 G N -0.067 108.715 108.800 -0.029 0.000 2.446 147 G HA2 -0.212 3.753 3.960 0.008 0.000 0.217 147 G HA3 -0.212 3.753 3.960 0.008 0.000 0.217 147 G C 1.595 176.533 174.900 0.062 0.000 1.168 147 G CA 1.001 46.096 45.100 -0.008 0.000 0.771 147 G HN 0.182 nan 8.290 nan 0.000 0.551 148 V N 0.690 120.612 119.914 0.014 0.000 2.343 148 V HA -0.162 3.963 4.120 0.008 0.000 0.247 148 V C 2.918 179.157 176.094 0.242 0.000 1.051 148 V CA 1.971 64.324 62.300 0.088 0.000 1.036 148 V CB -0.470 31.311 31.823 -0.069 0.000 0.654 148 V HN 0.321 nan 8.190 nan 0.000 0.451 149 R N -0.117 120.476 120.500 0.155 0.000 2.120 149 R HA -0.183 4.161 4.340 0.008 0.000 0.234 149 R C 2.076 178.502 176.300 0.209 0.000 1.123 149 R CA 1.762 57.974 56.100 0.186 0.000 0.975 149 R CB -0.411 29.964 30.300 0.125 0.000 0.866 149 R HN 0.579 nan 8.270 nan 0.000 0.446 150 D N -0.150 120.349 120.400 0.165 0.000 2.097 150 D HA -0.200 4.445 4.640 0.008 0.000 0.197 150 D C 1.653 178.095 176.300 0.238 0.000 0.984 150 D CA 1.007 55.096 54.000 0.149 0.000 0.826 150 D CB -0.137 40.713 40.800 0.084 0.000 0.973 150 D HN 0.246 nan 8.370 nan 0.000 0.460 151 W N 1.363 122.723 121.300 0.100 0.000 2.335 151 W HA -0.162 4.502 4.660 0.007 0.000 0.311 151 W C 2.245 178.845 176.519 0.135 0.000 1.213 151 W CA 2.572 59.980 57.345 0.105 0.000 1.274 151 W CB -0.611 28.899 29.460 0.083 0.000 1.148 151 W HN 0.046 nan 8.180 nan 0.000 0.498 152 A N 0.140 123.173 122.820 0.355 0.000 1.873 152 A HA -0.264 4.061 4.320 0.008 0.000 0.218 152 A C 1.993 179.571 177.584 -0.010 0.000 1.193 152 A CA 1.783 53.887 52.037 0.111 0.000 0.629 152 A CB -1.659 17.554 19.000 0.354 0.000 0.826 152 A HN 0.516 nan 8.150 nan 0.000 0.447 153 F N 0.639 120.586 119.950 -0.006 0.000 2.120 153 F HA -0.221 4.310 4.527 0.007 0.000 0.300 153 F C 2.158 177.959 175.800 0.001 0.000 1.095 153 F CA 2.324 60.331 58.000 0.013 0.000 1.249 153 F CB -0.112 38.843 39.000 -0.076 0.000 0.995 153 F HN 0.153 nan 8.300 nan 0.000 0.480 154 K N -0.583 119.828 120.400 0.019 0.000 2.283 154 K HA -0.153 4.172 4.320 0.008 0.000 0.202 154 K C 1.955 178.404 176.600 -0.252 0.000 1.048 154 K CA 0.952 57.185 56.287 -0.090 0.000 0.948 154 K CB -0.049 32.392 32.500 -0.098 0.000 0.742 154 K HN 0.307 nan 8.250 nan 0.000 0.458 155 Q N -0.599 118.971 119.800 -0.383 0.000 2.137 155 Q HA -0.058 4.287 4.340 0.008 0.000 0.198 155 Q C 1.961 177.790 176.000 -0.286 0.000 0.960 155 Q CA 1.659 57.230 55.803 -0.386 0.000 0.847 155 Q CB -0.155 28.253 28.738 -0.550 0.000 0.915 155 Q HN 0.437 nan 8.270 nan 0.000 0.448 156 T N -3.008 111.377 114.554 -0.282 0.000 3.022 156 T HA 0.139 4.494 4.350 0.008 0.000 0.250 156 T C 0.221 174.538 174.700 -0.639 0.000 1.060 156 T CA -0.007 61.876 62.100 -0.362 0.000 1.013 156 T CB 0.054 68.751 68.868 -0.285 0.000 0.982 156 T HN 0.106 nan 8.240 nan 0.000 0.508 157 H N 0.446 119.211 119.070 -0.508 0.000 2.797 157 H HA 0.699 5.260 4.556 0.007 0.000 0.372 157 H C -0.347 174.805 175.328 -0.294 0.000 1.168 157 H CA -0.791 54.951 56.048 -0.510 0.000 1.163 157 H CB 1.575 30.714 29.762 -1.038 0.000 1.778 157 H HN 0.001 nan 8.280 nan 0.000 0.551 158 S N 0.762 116.423 115.700 -0.066 0.000 2.573 158 S HA -0.059 4.416 4.470 0.008 0.000 0.277 158 S C 0.575 175.197 174.600 0.038 0.000 1.346 158 S CA -0.318 57.871 58.200 -0.019 0.000 1.034 158 S CB 0.299 63.498 63.200 -0.002 0.000 0.879 158 S HN 0.634 nan 8.310 nan 0.000 0.528 159 D N 1.494 121.912 120.400 0.029 0.000 2.309 159 D HA -0.103 4.542 4.640 0.008 0.000 0.212 159 D C 1.272 177.613 176.300 0.069 0.000 0.968 159 D CA 0.900 54.931 54.000 0.053 0.000 0.882 159 D CB -0.273 40.545 40.800 0.030 0.000 0.918 159 D HN 0.672 nan 8.370 nan 0.000 0.503 160 D N -0.110 120.327 120.400 0.062 0.000 2.349 160 D HA -0.048 4.597 4.640 0.008 0.000 0.224 160 D C 0.107 176.461 176.300 0.090 0.000 1.029 160 D CA 0.183 54.220 54.000 0.061 0.000 0.879 160 D CB -0.181 40.644 40.800 0.041 0.000 0.906 160 D HN 0.160 nan 8.370 nan 0.000 0.528 161 E N -0.206 120.084 120.200 0.150 0.000 2.277 161 E HA 0.444 4.798 4.350 0.008 0.000 0.266 161 E C -1.029 175.744 176.600 0.288 0.000 0.901 161 E CA -0.913 55.621 56.400 0.223 0.000 0.782 161 E CB 1.484 31.385 29.700 0.335 0.000 1.228 161 E HN -0.032 nan 8.360 nan 0.000 0.424 162 D N 0.839 121.288 120.400 0.083 0.000 2.419 162 D HA 0.250 4.895 4.640 0.008 0.000 0.234 162 D C -0.763 175.063 176.300 -0.790 0.000 1.014 162 D CA -0.806 53.080 54.000 -0.191 0.000 0.919 162 D CB 1.565 42.280 40.800 -0.142 0.000 1.366 162 D HN 0.158 nan 8.370 nan 0.000 0.490 163 L N 2.888 123.473 121.223 -1.062 0.000 2.628 163 L HA 0.145 4.490 4.340 0.008 0.000 0.274 163 L C -2.120 174.413 176.870 -0.562 0.000 1.209 163 L CA -0.264 53.897 54.840 -1.131 0.000 0.930 163 L CB -0.097 41.595 42.059 -0.611 0.000 1.183 163 L HN 0.189 nan 8.230 nan 0.000 0.492 164 P HA 0.158 nan 4.420 nan 0.000 0.273 164 P C -0.996 176.221 177.300 -0.139 0.000 1.250 164 P CA -0.501 62.474 63.100 -0.207 0.000 0.793 164 P CB 0.309 31.935 31.700 -0.123 0.000 1.011 165 A N 0.571 123.340 122.820 -0.084 0.000 2.587 165 A HA 0.184 4.509 4.320 0.008 0.000 0.233 165 A C 0.115 177.657 177.584 -0.069 0.000 1.049 165 A CA 0.212 52.219 52.037 -0.051 0.000 0.754 165 A CB -0.472 18.509 19.000 -0.031 0.000 0.977 165 A HN 0.410 nan 8.150 nan 0.000 0.509 166 V N 2.685 122.560 119.914 -0.066 0.000 2.628 166 V HA 0.633 4.758 4.120 0.008 0.000 0.306 166 V C 0.430 176.371 176.094 -0.255 0.000 1.045 166 V CA 0.017 62.217 62.300 -0.166 0.000 0.905 166 V CB 2.044 33.767 31.823 -0.166 0.000 0.997 166 V HN 1.224 nan 8.190 nan 0.000 0.436 167 S N 6.652 122.133 115.700 -0.366 0.000 2.554 167 S HA 0.627 5.102 4.470 0.008 0.000 0.278 167 S C -2.563 171.623 174.600 -0.690 0.000 1.242 167 S CA -1.246 56.706 58.200 -0.413 0.000 1.051 167 S CB 1.362 64.385 63.200 -0.295 0.000 0.986 167 S HN 0.726 nan 8.310 nan 0.000 0.502 168 P HA 0.017 nan 4.420 nan 0.000 0.264 168 P C -1.162 175.855 177.300 -0.471 0.000 1.179 168 P CA 0.346 63.091 63.100 -0.592 0.000 0.763 168 P CB -0.000 31.462 31.700 -0.396 0.000 0.806 169 Y N 4.465 124.660 120.300 -0.175 0.000 2.335 169 Y HA 0.133 4.687 4.550 0.007 0.000 0.331 169 Y C -0.694 175.142 175.900 -0.108 0.000 1.094 169 Y CA -1.646 56.390 58.100 -0.106 0.000 1.253 169 Y CB 0.051 38.477 38.460 -0.056 0.000 1.203 169 Y HN 0.447 nan 8.280 nan 0.000 0.508 170 P HA -0.078 nan 4.420 nan 0.000 0.229 170 P C -0.921 176.363 177.300 -0.027 0.000 1.160 170 P CA 1.044 64.127 63.100 -0.029 0.000 0.777 170 P CB 0.422 32.106 31.700 -0.028 0.000 0.814 171 N N -2.398 116.320 118.700 0.029 0.000 3.046 171 N HA 0.050 4.794 4.740 0.008 0.000 0.243 171 N C 0.494 176.026 175.510 0.037 0.000 1.452 171 N CA -0.849 52.208 53.050 0.012 0.000 0.882 171 N CB 0.360 38.851 38.487 0.007 0.000 1.425 171 N HN -0.308 nan 8.380 nan 0.000 0.517 172 E N 0.277 120.493 120.200 0.026 0.000 2.118 172 E HA -0.263 4.092 4.350 0.008 0.000 0.195 172 E C 1.233 177.863 176.600 0.051 0.000 0.992 172 E CA 1.323 57.757 56.400 0.057 0.000 0.804 172 E CB 0.073 29.804 29.700 0.052 0.000 0.741 172 E HN 0.576 nan 8.360 nan 0.000 0.458 173 K N 0.041 120.464 120.400 0.038 0.000 2.032 173 K HA -0.204 4.121 4.320 0.008 0.000 0.209 173 K C 2.077 178.679 176.600 0.004 0.000 1.048 173 K CA 1.316 57.620 56.287 0.028 0.000 0.927 173 K CB -0.242 32.276 32.500 0.029 0.000 0.712 173 K HN 0.196 nan 8.250 nan 0.000 0.441 174 A N 1.538 124.367 122.820 0.014 0.000 1.883 174 A HA -0.201 4.124 4.320 0.008 0.000 0.217 174 A C 2.148 179.641 177.584 -0.152 0.000 1.186 174 A CA 1.663 53.715 52.037 0.026 0.000 0.624 174 A CB -0.758 18.322 19.000 0.134 0.000 0.822 174 A HN 0.454 nan 8.150 nan 0.000 0.444 175 L N -0.198 120.805 121.223 -0.367 0.000 1.970 175 L HA -0.182 4.163 4.340 0.008 0.000 0.212 175 L C 2.451 179.031 176.870 -0.484 0.000 1.071 175 L CA 2.053 56.314 54.840 -0.965 0.000 0.751 175 L CB -0.339 41.396 42.059 -0.539 0.000 0.889 175 L HN 0.218 nan 8.230 nan 0.000 0.432 176 V N 0.199 120.000 119.914 -0.189 0.000 2.332 176 V HA -0.359 3.766 4.120 0.008 0.000 0.248 176 V C 2.620 178.668 176.094 -0.076 0.000 1.055 176 V CA 2.287 64.528 62.300 -0.098 0.000 1.038 176 V CB -0.810 31.016 31.823 0.005 0.000 0.651 176 V HN 0.516 nan 8.190 nan 0.000 0.450 177 K N 0.047 120.414 120.400 -0.055 0.000 2.009 177 K HA -0.290 4.035 4.320 0.008 0.000 0.210 177 K C 1.992 178.591 176.600 -0.003 0.000 1.049 177 K CA 2.328 58.608 56.287 -0.011 0.000 0.929 177 K CB -0.361 32.145 32.500 0.010 0.000 0.714 177 K HN 0.486 nan 8.250 nan 0.000 0.440 178 D N -0.035 120.347 120.400 -0.031 0.000 2.104 178 D HA -0.140 4.505 4.640 0.008 0.000 0.194 178 D C 1.878 178.198 176.300 0.033 0.000 0.994 178 D CA 1.317 55.336 54.000 0.032 0.000 0.830 178 D CB 0.054 40.921 40.800 0.112 0.000 0.959 178 D HN 0.065 nan 8.370 nan 0.000 0.452 179 V N -0.033 119.853 119.914 -0.046 0.000 2.358 179 V HA -0.217 3.908 4.120 0.008 0.000 0.246 179 V C 2.539 178.675 176.094 0.071 0.000 1.047 179 V CA 2.049 64.345 62.300 -0.008 0.000 1.035 179 V CB -0.897 30.857 31.823 -0.116 0.000 0.658 179 V HN 0.276 nan 8.190 nan 0.000 0.452 180 T N -0.264 114.317 114.554 0.045 0.000 2.684 180 T HA -0.287 4.067 4.350 0.008 0.000 0.267 180 T C 1.951 176.741 174.700 0.150 0.000 1.036 180 T CA 2.064 64.233 62.100 0.115 0.000 1.148 180 T CB -0.236 68.672 68.868 0.067 0.000 0.863 180 T HN 0.471 nan 8.240 nan 0.000 0.436 181 K N 0.696 121.158 120.400 0.102 0.000 2.032 181 K HA -0.180 4.144 4.320 0.008 0.000 0.209 181 K C 1.871 178.540 176.600 0.115 0.000 1.048 181 K CA 1.844 58.187 56.287 0.093 0.000 0.927 181 K CB -0.128 32.418 32.500 0.076 0.000 0.712 181 K HN 0.154 nan 8.250 nan 0.000 0.441 182 D N -0.471 120.016 120.400 0.146 0.000 2.117 182 D HA -0.175 4.470 4.640 0.008 0.000 0.197 182 D C 1.688 178.119 176.300 0.218 0.000 0.987 182 D CA 0.973 55.078 54.000 0.175 0.000 0.829 182 D CB -0.364 40.557 40.800 0.202 0.000 0.961 182 D HN 0.276 nan 8.370 nan 0.000 0.460 183 Y N 1.934 122.314 120.300 0.132 0.000 2.114 183 Y HA -0.183 4.371 4.550 0.007 0.000 0.284 183 Y C 1.983 177.975 175.900 0.155 0.000 1.143 183 Y CA 1.617 59.825 58.100 0.180 0.000 1.135 183 Y CB -0.068 38.457 38.460 0.108 0.000 0.980 183 Y HN -0.162 nan 8.280 nan 0.000 0.499 184 K N 0.063 120.466 120.400 0.005 0.000 2.103 184 K HA -0.209 4.115 4.320 0.008 0.000 0.207 184 K C 1.990 178.545 176.600 -0.076 0.000 1.048 184 K CA 1.890 58.124 56.287 -0.087 0.000 0.930 184 K CB -0.207 32.299 32.500 0.010 0.000 0.716 184 K HN 0.501 nan 8.250 nan 0.000 0.444 185 E N 0.426 120.613 120.200 -0.021 0.000 2.110 185 E HA -0.170 4.184 4.350 0.008 0.000 0.193 185 E C 2.040 178.600 176.600 -0.066 0.000 0.988 185 E CA 0.939 57.321 56.400 -0.031 0.000 0.804 185 E CB -0.064 29.636 29.700 0.001 0.000 0.745 185 E HN 0.324 nan 8.360 nan 0.000 0.458 186 A N 1.294 124.079 122.820 -0.057 0.000 1.858 186 A HA -0.164 4.161 4.320 0.008 0.000 0.216 186 A C 2.186 179.709 177.584 -0.102 0.000 1.190 186 A CA 1.053 53.024 52.037 -0.110 0.000 0.617 186 A CB -0.708 18.261 19.000 -0.051 0.000 0.827 186 A HN 0.144 nan 8.150 nan 0.000 0.443 187 L N -0.740 120.409 121.223 -0.124 0.000 2.127 187 L HA -0.199 4.146 4.340 0.008 0.000 0.211 187 L C 2.869 179.691 176.870 -0.080 0.000 1.089 187 L CA 0.950 55.722 54.840 -0.113 0.000 0.757 187 L CB -0.501 41.410 42.059 -0.248 0.000 0.899 187 L HN 0.461 nan 8.230 nan 0.000 0.434 188 A N -0.306 122.464 122.820 -0.084 0.000 2.209 188 A HA -0.118 4.207 4.320 0.008 0.000 0.212 188 A C 2.171 179.714 177.584 -0.068 0.000 1.158 188 A CA 1.500 53.497 52.037 -0.066 0.000 0.742 188 A CB -0.690 18.275 19.000 -0.059 0.000 0.790 188 A HN 0.512 nan 8.150 nan 0.000 0.472 189 T N -4.808 109.696 114.554 -0.084 0.000 3.129 189 T HA 0.386 4.741 4.350 0.008 0.000 0.251 189 T C 1.360 176.020 174.700 -0.066 0.000 1.117 189 T CA 1.076 63.122 62.100 -0.090 0.000 1.034 189 T CB -0.034 68.757 68.868 -0.127 0.000 0.968 189 T HN 1.562 nan 8.240 nan 0.000 0.526 190 G N 1.030 109.802 108.800 -0.046 0.000 2.175 190 G HA2 -0.051 3.914 3.960 0.008 0.000 0.244 190 G HA3 -0.051 3.914 3.960 0.008 0.000 0.244 190 G C 0.339 175.239 174.900 -0.000 0.000 0.982 190 G CA -0.146 44.940 45.100 -0.023 0.000 0.641 190 G HN 1.219 nan 8.290 nan 0.000 0.527 191 A N 0.599 123.421 122.820 0.004 0.000 2.540 191 A HA 0.554 4.879 4.320 0.008 0.000 0.239 191 A C 0.989 178.661 177.584 0.146 0.000 1.061 191 A CA 0.294 52.372 52.037 0.068 0.000 0.758 191 A CB 0.162 19.188 19.000 0.044 0.000 0.991 191 A HN 0.553 nan 8.150 nan 0.000 0.502 192 R N 1.690 122.289 120.500 0.165 0.000 2.570 192 R HA 0.058 4.403 4.340 0.008 0.000 0.277 192 R C -0.189 176.238 176.300 0.212 0.000 1.039 192 R CA 0.115 56.306 56.100 0.151 0.000 1.065 192 R CB 0.441 30.813 30.300 0.120 0.000 0.964 192 R HN 0.662 nan 8.270 nan 0.000 0.428 193 K N 4.450 124.915 120.400 0.109 0.000 2.484 193 K HA 0.036 4.361 4.320 0.008 0.000 0.280 193 K C -1.916 174.643 176.600 -0.068 0.000 1.013 193 K CA -0.922 55.394 56.287 0.048 0.000 1.029 193 K CB 0.084 32.619 32.500 0.059 0.000 0.902 193 K HN 0.359 nan 8.250 nan 0.000 0.481 194 P HA -0.048 nan 4.420 nan 0.000 0.271 194 P C -0.374 176.758 177.300 -0.279 0.000 1.218 194 P CA -0.217 62.593 63.100 -0.484 0.000 0.780 194 P CB 0.897 31.868 31.700 -1.215 0.000 0.901 195 T N 1.118 115.557 114.554 -0.193 0.000 2.837 195 T HA 0.396 4.751 4.350 0.008 0.000 0.285 195 T C -0.706 173.890 174.700 -0.174 0.000 0.984 195 T CA -0.489 61.521 62.100 -0.150 0.000 1.049 195 T CB 0.144 68.955 68.868 -0.094 0.000 0.947 195 T HN 0.101 nan 8.240 nan 0.000 0.472 196 V N 6.745 126.557 119.914 -0.170 0.000 2.443 196 V HA 0.469 4.594 4.120 0.008 0.000 0.293 196 V C -0.186 175.819 176.094 -0.150 0.000 1.021 196 V CA -0.893 61.309 62.300 -0.163 0.000 0.848 196 V CB 1.418 33.123 31.823 -0.197 0.000 0.998 196 V HN 0.842 nan 8.190 nan 0.000 0.424 197 L N 6.577 127.725 121.223 -0.124 0.000 2.264 197 L HA 0.642 4.987 4.340 0.008 0.000 0.289 197 L C -0.731 176.112 176.870 -0.046 0.000 1.044 197 L CA -0.133 54.590 54.840 -0.196 0.000 0.807 197 L CB 0.874 42.724 42.059 -0.348 0.000 1.192 197 L HN 0.561 nan 8.230 nan 0.000 0.425 198 I N 6.314 126.819 120.570 -0.107 0.000 2.362 198 I HA 0.335 4.510 4.170 0.008 0.000 0.289 198 I C -0.344 175.785 176.117 0.020 0.000 0.994 198 I CA -0.357 60.920 61.300 -0.039 0.000 1.158 198 I CB 1.605 39.561 38.000 -0.074 0.000 1.315 198 I HN 0.482 nan 8.210 nan 0.000 0.451 199 I N 5.957 126.591 120.570 0.105 0.000 2.325 199 I HA 0.356 4.531 4.170 0.008 0.000 0.291 199 I C 0.959 177.122 176.117 0.078 0.000 1.019 199 I CA 0.086 61.454 61.300 0.114 0.000 1.302 199 I CB 1.109 39.174 38.000 0.109 0.000 1.401 199 I HN 0.945 nan 8.210 nan 0.000 0.485 200 G N 4.457 113.303 108.800 0.076 0.000 2.207 200 G HA2 -0.204 3.760 3.960 0.008 0.000 0.216 200 G HA3 -0.204 3.760 3.960 0.008 0.000 0.216 200 G C 0.802 175.723 174.900 0.035 0.000 1.053 200 G CA 0.038 45.176 45.100 0.063 0.000 0.764 200 G HN 0.834 nan 8.290 nan 0.000 0.495 201 A N -0.779 122.061 122.820 0.034 0.000 2.070 201 A HA 0.315 4.639 4.320 0.008 0.000 0.220 201 A C 2.270 179.858 177.584 0.008 0.000 1.159 201 A CA 1.702 53.744 52.037 0.008 0.000 0.656 201 A CB -0.132 18.881 19.000 0.021 0.000 0.800 201 A HN 0.883 nan 8.150 nan 0.000 0.453 202 L N -1.149 120.088 121.223 0.023 0.000 2.477 202 L HA 0.169 4.514 4.340 0.008 0.000 0.220 202 L C 1.732 178.622 176.870 0.033 0.000 1.106 202 L CA 0.023 54.879 54.840 0.026 0.000 0.851 202 L CB -0.309 41.764 42.059 0.025 0.000 0.994 202 L HN 0.418 nan 8.230 nan 0.000 0.462 203 G N -0.692 108.130 108.800 0.036 0.000 2.535 203 G HA2 0.161 4.125 3.960 0.008 0.000 0.282 203 G HA3 0.161 4.125 3.960 0.008 0.000 0.282 203 G C 0.707 175.638 174.900 0.053 0.000 1.350 203 G CA -0.425 44.703 45.100 0.048 0.000 1.039 203 G HN 0.002 nan 8.290 nan 0.000 0.509 204 R N -1.379 119.165 120.500 0.073 0.000 2.080 204 R HA -0.136 4.209 4.340 0.008 0.000 0.236 204 R C 2.664 178.991 176.300 0.043 0.000 1.137 204 R CA 1.781 57.947 56.100 0.110 0.000 0.943 204 R CB -0.987 29.391 30.300 0.130 0.000 0.846 204 R HN 0.514 nan 8.270 nan 0.000 0.431 205 c N 0.385 118.994 118.600 0.015 0.000 2.413 205 c HA -0.075 4.499 4.570 0.008 0.000 0.276 205 c C 2.830 176.850 174.090 -0.116 0.000 1.236 205 c CA 1.302 57.599 56.329 -0.052 0.000 1.735 205 c CB -1.427 41.079 42.510 -0.007 0.000 2.031 205 c HN 0.673 nan 8.230 nan 0.000 0.474 206 G N -0.162 108.598 108.800 -0.066 0.000 2.446 206 G HA2 -0.206 3.759 3.960 0.008 0.000 0.217 206 G HA3 -0.206 3.759 3.960 0.008 0.000 0.217 206 G C 1.917 176.740 174.900 -0.128 0.000 1.168 206 G CA 1.273 46.324 45.100 -0.082 0.000 0.771 206 G HN 0.596 nan 8.290 nan 0.000 0.551 207 S N 0.669 116.315 115.700 -0.089 0.000 2.368 207 S HA -0.060 4.415 4.470 0.008 0.000 0.225 207 S C 2.535 176.954 174.600 -0.302 0.000 1.030 207 S CA 1.265 59.428 58.200 -0.062 0.000 0.999 207 S CB -0.704 62.575 63.200 0.131 0.000 0.844 207 S HN 0.565 nan 8.310 nan 0.000 0.459 208 G N 1.601 109.963 108.800 -0.730 0.000 2.491 208 G HA2 -0.181 3.783 3.960 0.008 0.000 0.218 208 G HA3 -0.181 3.783 3.960 0.008 0.000 0.218 208 G C 1.600 176.169 174.900 -0.553 0.000 1.180 208 G CA 1.136 45.455 45.100 -1.301 0.000 0.774 208 G HN 0.591 nan 8.290 nan 0.000 0.562 209 A N 0.710 123.302 122.820 -0.380 0.000 1.883 209 A HA -0.020 4.305 4.320 0.008 0.000 0.217 209 A C 2.450 179.829 177.584 -0.341 0.000 1.186 209 A CA 1.545 53.390 52.037 -0.320 0.000 0.624 209 A CB -0.436 18.418 19.000 -0.244 0.000 0.822 209 A HN 0.397 nan 8.150 nan 0.000 0.444 210 I N -0.425 119.956 120.570 -0.315 0.000 2.208 210 I HA -0.270 3.905 4.170 0.008 0.000 0.245 210 I C 2.307 178.148 176.117 -0.460 0.000 1.097 210 I CA 1.881 62.942 61.300 -0.398 0.000 1.363 210 I CB -0.414 37.408 38.000 -0.297 0.000 1.051 210 I HN 0.371 nan 8.210 nan 0.000 0.413 211 D N 0.757 121.020 120.400 -0.229 0.000 2.104 211 D HA -0.211 4.433 4.640 0.008 0.000 0.194 211 D C 2.153 178.414 176.300 -0.066 0.000 0.994 211 D CA 1.089 55.085 54.000 -0.006 0.000 0.830 211 D CB -0.066 40.887 40.800 0.255 0.000 0.959 211 D HN 0.139 nan 8.370 nan 0.000 0.452 212 L N 0.398 121.423 121.223 -0.330 0.000 2.017 212 L HA -0.142 4.203 4.340 0.008 0.000 0.208 212 L C 2.242 178.869 176.870 -0.405 0.000 1.073 212 L CA 1.453 55.889 54.840 -0.674 0.000 0.745 212 L CB -0.938 40.477 42.059 -1.073 0.000 0.894 212 L HN 0.227 nan 8.230 nan 0.000 0.432 213 L N -0.743 120.248 121.223 -0.386 0.000 2.046 213 L HA -0.279 4.065 4.340 0.008 0.000 0.208 213 L C 2.527 179.273 176.870 -0.207 0.000 1.077 213 L CA 1.510 56.146 54.840 -0.341 0.000 0.747 213 L CB -0.762 41.086 42.059 -0.352 0.000 0.896 213 L HN 0.399 nan 8.230 nan 0.000 0.432 214 H N -0.152 118.827 119.070 -0.152 0.000 2.321 214 H HA -0.167 4.393 4.556 0.007 0.000 0.300 214 H C 2.272 177.550 175.328 -0.084 0.000 1.087 214 H CA 1.224 57.214 56.048 -0.097 0.000 1.319 214 H CB 0.083 29.818 29.762 -0.045 0.000 1.379 214 H HN 0.229 nan 8.280 nan 0.000 0.501 215 K N 0.635 121.071 120.400 0.061 0.000 2.152 215 K HA -0.107 4.218 4.320 0.008 0.000 0.206 215 K C 2.005 178.588 176.600 -0.028 0.000 1.048 215 K CA 1.424 57.730 56.287 0.032 0.000 0.933 215 K CB 0.111 32.653 32.500 0.070 0.000 0.721 215 K HN 0.265 nan 8.250 nan 0.000 0.447 216 V N -3.252 116.594 119.914 -0.114 0.000 3.649 216 V HA 0.312 4.437 4.120 0.008 0.000 0.275 216 V C 0.937 176.943 176.094 -0.147 0.000 1.281 216 V CA 0.546 62.759 62.300 -0.145 0.000 1.143 216 V CB -0.179 31.494 31.823 -0.250 0.000 0.892 216 V HN 0.383 nan 8.190 nan 0.000 0.441 217 G N 0.678 109.414 108.800 -0.108 0.000 2.131 217 G HA2 -0.210 3.755 3.960 0.008 0.000 0.223 217 G HA3 -0.210 3.755 3.960 0.008 0.000 0.223 217 G C -0.129 174.730 174.900 -0.067 0.000 0.990 217 G CA 0.107 45.188 45.100 -0.031 0.000 0.671 217 G HN 0.576 nan 8.290 nan 0.000 0.521 218 I N 2.817 123.250 120.570 -0.228 0.000 2.471 218 I HA 0.226 4.401 4.170 0.008 0.000 0.286 218 I C -1.282 174.799 176.117 -0.059 0.000 1.079 218 I CA -1.915 59.255 61.300 -0.217 0.000 1.398 218 I CB 0.853 38.621 38.000 -0.387 0.000 1.403 218 I HN -0.058 nan 8.210 nan 0.000 0.530 219 P HA -0.042 nan 4.420 nan 0.000 0.264 219 P C 0.021 177.328 177.300 0.011 0.000 1.193 219 P CA 0.154 63.255 63.100 0.002 0.000 0.763 219 P CB 0.670 32.372 31.700 0.003 0.000 0.810 220 D N 3.222 123.651 120.400 0.048 0.000 2.218 220 D HA -0.155 4.490 4.640 0.008 0.000 0.204 220 D C 1.832 178.151 176.300 0.032 0.000 0.976 220 D CA 1.386 55.441 54.000 0.092 0.000 0.853 220 D CB -0.141 40.730 40.800 0.118 0.000 0.939 220 D HN 0.385 nan 8.370 nan 0.000 0.481 221 A N -0.253 122.572 122.820 0.009 0.000 2.121 221 A HA -0.097 4.228 4.320 0.008 0.000 0.218 221 A C 1.821 179.396 177.584 -0.015 0.000 1.154 221 A CA 0.827 52.864 52.037 0.000 0.000 0.679 221 A CB -0.405 18.594 19.000 -0.001 0.000 0.795 221 A HN 0.325 nan 8.150 nan 0.000 0.458 222 N N -0.604 118.079 118.700 -0.029 0.000 2.336 222 N HA 0.187 4.932 4.740 0.008 0.000 0.189 222 N C -0.564 174.896 175.510 -0.084 0.000 1.113 222 N CA 0.018 53.033 53.050 -0.058 0.000 0.858 222 N CB 0.264 38.707 38.487 -0.073 0.000 0.970 222 N HN 0.412 nan 8.380 nan 0.000 0.471 223 I N 2.118 122.648 120.570 -0.067 0.000 2.307 223 I HA 0.198 4.373 4.170 0.008 0.000 0.289 223 I C -0.815 175.263 176.117 -0.064 0.000 1.021 223 I CA -0.680 60.569 61.300 -0.086 0.000 1.224 223 I CB 1.181 39.126 38.000 -0.092 0.000 1.376 223 I HN -0.212 nan 8.210 nan 0.000 0.470 224 L N 7.836 128.997 121.223 -0.102 0.000 2.261 224 L HA 0.285 4.630 4.340 0.008 0.000 0.289 224 L C 0.132 176.961 176.870 -0.069 0.000 1.059 224 L CA 0.140 54.925 54.840 -0.092 0.000 0.816 224 L CB 0.272 42.191 42.059 -0.234 0.000 1.191 224 L HN 0.419 nan 8.230 nan 0.000 0.431 225 K N 3.511 123.962 120.400 0.086 0.000 2.334 225 K HA 0.331 4.655 4.320 0.008 0.000 0.265 225 K C -1.284 175.494 176.600 0.298 0.000 1.039 225 K CA -0.498 55.856 56.287 0.113 0.000 0.920 225 K CB 0.904 33.439 32.500 0.057 0.000 1.160 225 K HN 0.304 nan 8.250 nan 0.000 0.451 226 W N 1.975 123.213 121.300 -0.104 0.000 2.606 226 W HA 0.361 5.026 4.660 0.008 0.000 0.332 226 W C 0.375 176.823 176.519 -0.119 0.000 1.052 226 W CA -0.604 56.654 57.345 -0.145 0.000 1.223 226 W CB 1.153 30.471 29.460 -0.235 0.000 1.383 226 W HN 0.562 nan 8.180 nan 0.000 0.524 227 D N 0.627 121.041 120.400 0.023 0.000 3.374 227 D HA 0.223 4.868 4.640 0.008 0.000 0.259 227 D C 1.538 177.800 176.300 -0.063 0.000 1.376 227 D CA -0.424 53.575 54.000 -0.002 0.000 1.030 227 D CB 1.016 41.821 40.800 0.009 0.000 1.281 227 D HN 0.010 nan 8.370 nan 0.000 0.637 228 I N 1.409 121.958 120.570 -0.036 0.000 2.163 228 I HA -0.207 3.968 4.170 0.008 0.000 0.243 228 I C 2.443 178.503 176.117 -0.095 0.000 1.085 228 I CA 1.405 62.684 61.300 -0.037 0.000 1.347 228 I CB -1.004 36.993 38.000 -0.005 0.000 1.044 228 I HN 0.460 nan 8.210 nan 0.000 0.408 229 K N 0.746 121.074 120.400 -0.120 0.000 2.089 229 K HA -0.265 4.059 4.320 0.008 0.000 0.210 229 K C 1.906 178.345 176.600 -0.268 0.000 1.048 229 K CA 2.196 58.386 56.287 -0.160 0.000 0.926 229 K CB 0.109 32.517 32.500 -0.153 0.000 0.714 229 K HN 0.272 nan 8.250 nan 0.000 0.448 230 E N -1.007 118.935 120.200 -0.430 0.000 2.102 230 E HA -0.066 4.289 4.350 0.008 0.000 0.190 230 E C 1.927 178.140 176.600 -0.646 0.000 0.971 230 E CA 1.585 57.513 56.400 -0.786 0.000 0.821 230 E CB -0.038 28.708 29.700 -1.590 0.000 0.777 230 E HN 0.521 nan 8.360 nan 0.000 0.460 231 T N -1.145 113.168 114.554 -0.401 0.000 2.951 231 T HA -0.117 4.238 4.350 0.008 0.000 0.268 231 T C 2.006 176.770 174.700 0.107 0.000 1.073 231 T CA 1.018 63.034 62.100 -0.139 0.000 1.134 231 T CB -0.440 68.394 68.868 -0.056 0.000 0.884 231 T HN 0.154 nan 8.240 nan 0.000 0.479 232 S N 2.474 118.180 115.700 0.010 0.000 2.419 232 S HA -0.238 4.237 4.470 0.008 0.000 0.235 232 S C 2.165 176.798 174.600 0.055 0.000 1.019 232 S CA 1.053 59.277 58.200 0.040 0.000 0.982 232 S CB -0.798 62.399 63.200 -0.005 0.000 0.789 232 S HN 0.717 nan 8.310 nan 0.000 0.490 233 R N 2.576 123.102 120.500 0.043 0.000 2.117 233 R HA 0.048 4.393 4.340 0.008 0.000 0.243 233 R C 1.006 177.388 176.300 0.136 0.000 1.143 233 R CA 1.184 57.331 56.100 0.078 0.000 0.968 233 R CB -1.003 29.331 30.300 0.057 0.000 0.863 233 R HN 0.702 nan 8.270 nan 0.000 0.444 234 G N -1.024 107.923 108.800 0.246 0.000 2.788 234 G HA2 0.001 3.965 3.960 0.008 0.000 0.686 234 G HA3 0.001 3.965 3.960 0.008 0.000 0.686 234 G C -0.113 174.667 174.900 -0.200 0.000 1.147 234 G CA -0.545 44.621 45.100 0.110 0.000 0.755 234 G HN 0.581 nan 8.290 nan 0.000 0.634 235 G N 1.640 110.161 108.800 -0.465 0.000 2.543 235 G HA2 0.859 4.823 3.960 0.008 0.000 0.290 235 G HA3 0.859 4.823 3.960 0.008 0.000 0.290 235 G C -1.841 172.806 174.900 -0.422 0.000 1.310 235 G CA -0.493 44.034 45.100 -0.955 0.000 1.025 235 G HN 0.772 nan 8.290 nan 0.000 0.502 236 P HA 0.349 nan 4.420 nan 0.000 0.278 236 P C -1.265 175.792 177.300 -0.405 0.000 1.238 236 P CA -0.347 62.528 63.100 -0.374 0.000 0.794 236 P CB 0.902 32.521 31.700 -0.136 0.000 0.955 237 F N 0.864 120.854 119.950 0.068 0.000 2.405 237 F HA 0.188 4.720 4.527 0.008 0.000 0.355 237 F C 1.564 177.354 175.800 -0.017 0.000 1.121 237 F CA -0.269 57.769 58.000 0.063 0.000 1.112 237 F CB 0.316 39.389 39.000 0.122 0.000 1.126 237 F HN 0.197 nan 8.300 nan 0.000 0.481 238 D N 1.962 122.465 120.400 0.172 0.000 2.221 238 D HA -0.149 4.496 4.640 0.008 0.000 0.204 238 D C 1.653 177.965 176.300 0.020 0.000 0.982 238 D CA 1.332 55.376 54.000 0.074 0.000 0.857 238 D CB 0.039 40.883 40.800 0.073 0.000 0.934 238 D HN 0.648 nan 8.370 nan 0.000 0.475 239 E N 0.302 120.507 120.200 0.009 0.000 2.204 239 E HA -0.092 4.263 4.350 0.008 0.000 0.195 239 E C 2.182 178.616 176.600 -0.277 0.000 0.990 239 E CA 0.305 56.611 56.400 -0.157 0.000 0.821 239 E CB -0.037 29.482 29.700 -0.301 0.000 0.750 239 E HN 0.365 nan 8.360 nan 0.000 0.477 240 I N 1.162 121.554 120.570 -0.297 0.000 2.090 240 I HA -0.188 3.987 4.170 0.008 0.000 0.236 240 I C -0.708 175.308 176.117 -0.168 0.000 1.064 240 I CA 1.096 62.165 61.300 -0.385 0.000 1.324 240 I CB -1.366 36.328 38.000 -0.510 0.000 1.044 240 I HN 0.119 nan 8.210 nan 0.000 0.399 241 P HA -0.159 nan 4.420 nan 0.000 0.225 241 P C 1.301 178.594 177.300 -0.013 0.000 1.148 241 P CA 1.413 64.502 63.100 -0.019 0.000 0.779 241 P CB -0.099 31.602 31.700 0.001 0.000 0.780 242 Q N -0.604 119.174 119.800 -0.037 0.000 2.311 242 Q HA 0.129 4.474 4.340 0.008 0.000 0.203 242 Q C 1.048 177.029 176.000 -0.032 0.000 0.954 242 Q CA 0.152 55.940 55.803 -0.026 0.000 0.885 242 Q CB -0.127 28.593 28.738 -0.030 0.000 0.963 242 Q HN 0.179 nan 8.270 nan 0.000 0.471 243 A N 0.548 123.329 122.820 -0.064 0.000 2.332 243 A HA 0.056 4.381 4.320 0.008 0.000 0.258 243 A C -0.167 177.419 177.584 0.005 0.000 1.087 243 A CA -0.250 51.751 52.037 -0.061 0.000 0.802 243 A CB 0.432 19.364 19.000 -0.114 0.000 1.042 243 A HN 0.112 nan 8.150 nan 0.000 0.489 244 D N -0.360 120.040 120.400 0.001 0.000 2.137 244 D HA 0.127 4.772 4.640 0.008 0.000 0.202 244 D C 0.038 176.399 176.300 0.103 0.000 0.970 244 D CA 1.281 55.329 54.000 0.080 0.000 0.837 244 D CB 0.040 40.822 40.800 -0.030 0.000 0.981 244 D HN 0.522 nan 8.370 nan 0.000 0.475 245 I N -0.240 120.330 120.570 0.001 0.000 2.647 245 I HA 0.305 4.480 4.170 0.008 0.000 0.295 245 I C -1.421 174.745 176.117 0.080 0.000 1.078 245 I CA -1.123 60.196 61.300 0.031 0.000 1.048 245 I CB 2.557 40.514 38.000 -0.073 0.000 1.239 245 I HN -0.194 nan 8.210 nan 0.000 0.421 246 F N 7.484 127.395 119.950 -0.065 0.000 2.507 246 F HA 0.660 5.192 4.527 0.008 0.000 0.328 246 F C -1.336 174.426 175.800 -0.064 0.000 1.136 246 F CA -1.270 56.679 58.000 -0.086 0.000 0.930 246 F CB 1.084 40.054 39.000 -0.051 0.000 1.166 246 F HN 0.177 nan 8.300 nan 0.000 0.436 247 I N 5.544 125.868 120.570 -0.410 0.000 2.382 247 I HA 0.268 4.443 4.170 0.008 0.000 0.286 247 I C -0.755 174.991 176.117 -0.617 0.000 1.002 247 I CA -0.745 60.266 61.300 -0.481 0.000 1.135 247 I CB 1.567 39.419 38.000 -0.248 0.000 1.288 247 I HN 0.534 nan 8.210 nan 0.000 0.448 248 N N 4.790 123.075 118.700 -0.692 0.000 2.419 248 N HA 0.295 5.040 4.740 0.008 0.000 0.277 248 N C -0.144 175.307 175.510 -0.099 0.000 1.006 248 N CA -0.390 52.467 53.050 -0.321 0.000 0.923 248 N CB 1.339 39.727 38.487 -0.166 0.000 1.140 248 N HN 0.624 nan 8.380 nan 0.000 0.488 249 c N 3.345 121.947 118.600 0.003 0.000 3.183 249 c HA 0.432 5.006 4.570 0.008 0.000 0.285 249 c C -0.047 174.113 174.090 0.117 0.000 1.313 249 c CA -0.514 55.837 56.329 0.037 0.000 1.711 249 c CB -0.898 41.617 42.510 0.010 0.000 2.135 249 c HN 0.605 nan 8.230 nan 0.000 0.651 250 I N 1.195 121.878 120.570 0.188 0.000 2.321 250 I HA 0.206 4.381 4.170 0.008 0.000 0.291 250 I C -0.342 175.928 176.117 0.256 0.000 0.998 250 I CA -0.655 60.789 61.300 0.240 0.000 1.227 250 I CB 0.091 38.275 38.000 0.307 0.000 1.368 250 I HN 0.229 nan 8.210 nan 0.000 0.466 251 Y N 7.869 128.246 120.300 0.129 0.000 2.404 251 Y HA 0.458 5.013 4.550 0.008 0.000 0.344 251 Y C -0.897 175.065 175.900 0.104 0.000 0.995 251 Y CA -0.270 57.891 58.100 0.102 0.000 1.201 251 Y CB 0.861 39.368 38.460 0.078 0.000 1.151 251 Y HN 0.514 nan 8.280 nan 0.000 0.517 252 L N 5.694 126.609 121.223 -0.512 0.000 2.408 252 L HA 0.518 4.863 4.340 0.008 0.000 0.268 252 L C -0.281 176.272 176.870 -0.527 0.000 0.986 252 L CA -0.053 54.574 54.840 -0.354 0.000 0.820 252 L CB 2.206 44.181 42.059 -0.140 0.000 1.303 252 L HN 0.630 nan 8.230 nan 0.000 0.411 253 S N 1.492 117.013 115.700 -0.299 0.000 3.031 253 S HA 0.405 4.880 4.470 0.008 0.000 0.253 253 S C -0.147 174.462 174.600 0.016 0.000 0.996 253 S CA -0.725 57.389 58.200 -0.143 0.000 1.098 253 S CB -0.028 63.122 63.200 -0.083 0.000 1.042 253 S HN 0.473 nan 8.310 nan 0.000 0.593 254 K N 2.600 122.973 120.400 -0.045 0.000 2.185 254 K HA 0.354 4.678 4.320 0.008 0.000 0.271 254 K C -2.875 173.594 176.600 -0.219 0.000 1.013 254 K CA -2.196 54.044 56.287 -0.079 0.000 0.943 254 K CB 0.238 32.708 32.500 -0.049 0.000 0.998 254 K HN 0.003 nan 8.250 nan 0.000 0.468 255 P HA 0.160 nan 4.420 nan 0.000 0.232 255 P C -0.343 176.806 177.300 -0.252 0.000 1.738 255 P CA -0.013 62.736 63.100 -0.586 0.000 0.948 255 P CB -0.195 31.117 31.700 -0.646 0.000 1.943 256 I N 0.347 120.816 120.570 -0.168 0.000 3.062 256 I HA 0.541 4.716 4.170 0.008 0.000 0.316 256 I C 0.164 176.233 176.117 -0.080 0.000 1.041 256 I CA -1.361 59.886 61.300 -0.089 0.000 1.069 256 I CB 1.363 39.341 38.000 -0.037 0.000 1.300 256 I HN 0.026 nan 8.210 nan 0.000 0.518 257 A N 5.423 128.211 122.820 -0.053 0.000 2.511 257 A HA 0.357 4.682 4.320 0.008 0.000 0.242 257 A C -2.311 175.236 177.584 -0.062 0.000 1.069 257 A CA -0.806 51.193 52.037 -0.063 0.000 0.763 257 A CB -1.065 17.890 19.000 -0.075 0.000 1.001 257 A HN 0.480 nan 8.150 nan 0.000 0.498 258 P HA 0.136 nan 4.420 nan 0.000 0.272 258 P C 0.341 177.661 177.300 0.033 0.000 1.230 258 P CA -0.286 62.760 63.100 -0.090 0.000 0.788 258 P CB 0.318 31.977 31.700 -0.068 0.000 0.949 259 F N -0.798 119.172 119.950 0.034 0.000 2.146 259 F HA 0.010 4.542 4.527 0.008 0.000 0.298 259 F C 1.850 177.645 175.800 -0.010 0.000 1.096 259 F CA 1.174 59.238 58.000 0.108 0.000 1.275 259 F CB -0.930 38.270 39.000 0.332 0.000 1.008 259 F HN 0.285 nan 8.300 nan 0.000 0.480 260 T N -1.146 113.523 114.554 0.192 0.000 2.731 260 T HA 0.545 4.900 4.350 0.008 0.000 0.300 260 T C -1.566 173.168 174.700 0.056 0.000 1.283 260 T CA -0.659 61.490 62.100 0.083 0.000 1.005 260 T CB 1.481 70.396 68.868 0.079 0.000 1.420 260 T HN 0.232 nan 8.240 nan 0.000 0.503 261 N N 0.261 118.982 118.700 0.036 0.000 3.106 261 N HA 0.365 5.110 4.740 0.008 0.000 0.253 261 N C 0.615 176.141 175.510 0.028 0.000 1.506 261 N CA -0.790 52.275 53.050 0.024 0.000 0.876 261 N CB 0.104 38.591 38.487 -0.000 0.000 1.452 261 N HN 0.342 nan 8.380 nan 0.000 0.542 262 M N -0.054 119.558 119.600 0.021 0.000 2.117 262 M HA -0.053 4.432 4.480 0.008 0.000 0.262 262 M C 1.707 178.018 176.300 0.018 0.000 1.065 262 M CA 1.598 56.912 55.300 0.024 0.000 1.114 262 M CB -1.319 31.291 32.600 0.017 0.000 1.361 262 M HN 0.911 nan 8.290 nan 0.000 0.408 263 E N 0.304 120.510 120.200 0.010 0.000 2.070 263 E HA -0.234 4.120 4.350 0.008 0.000 0.197 263 E C 1.831 178.437 176.600 0.009 0.000 1.004 263 E CA 1.313 57.717 56.400 0.007 0.000 0.805 263 E CB 0.213 29.913 29.700 0.001 0.000 0.744 263 E HN 0.229 nan 8.360 nan 0.000 0.451 264 K N 0.224 120.629 120.400 0.009 0.000 2.148 264 K HA -0.080 4.245 4.320 0.008 0.000 0.204 264 K C 2.209 178.820 176.600 0.019 0.000 1.050 264 K CA 0.747 57.040 56.287 0.011 0.000 0.942 264 K CB -0.250 32.254 32.500 0.006 0.000 0.724 264 K HN 0.308 nan 8.250 nan 0.000 0.446 265 L N 1.066 122.305 121.223 0.027 0.000 2.240 265 L HA -0.044 4.301 4.340 0.008 0.000 0.211 265 L C 0.305 177.194 176.870 0.031 0.000 1.106 265 L CA 0.239 55.100 54.840 0.035 0.000 0.793 265 L CB -0.282 41.807 42.059 0.051 0.000 0.927 265 L HN 0.005 nan 8.230 nan 0.000 0.446 266 N N 2.495 121.210 118.700 0.025 0.000 2.549 266 N HA 0.077 4.822 4.740 0.008 0.000 0.267 266 N C -0.725 174.797 175.510 0.019 0.000 1.182 266 N CA 0.350 53.413 53.050 0.022 0.000 1.019 266 N CB -0.191 38.307 38.487 0.018 0.000 1.380 266 N HN 0.166 nan 8.380 nan 0.000 0.505 267 N N 1.685 120.397 118.700 0.021 0.000 2.600 267 N HA 0.164 4.909 4.740 0.008 0.000 0.272 267 N C -2.387 173.135 175.510 0.020 0.000 1.095 267 N CA -1.212 51.849 53.050 0.018 0.000 0.993 267 N CB 2.212 40.710 38.487 0.018 0.000 1.603 267 N HN 0.026 nan 8.380 nan 0.000 0.526 268 P HA -0.031 nan 4.420 nan 0.000 0.225 268 P C 0.238 177.549 177.300 0.019 0.000 1.148 268 P CA 0.875 63.985 63.100 0.017 0.000 0.779 268 P CB 0.485 32.193 31.700 0.014 0.000 0.780 269 N N -0.343 118.368 118.700 0.019 0.000 2.398 269 N HA -0.003 4.742 4.740 0.008 0.000 0.188 269 N C 0.961 176.486 175.510 0.024 0.000 1.122 269 N CA 0.049 53.111 53.050 0.020 0.000 0.866 269 N CB -0.330 38.167 38.487 0.017 0.000 0.970 269 N HN 0.269 nan 8.380 nan 0.000 0.462 270 R N 1.309 121.826 120.500 0.027 0.000 2.537 270 R HA 0.117 4.462 4.340 0.008 0.000 0.280 270 R C 0.740 177.066 176.300 0.043 0.000 1.058 270 R CA 0.047 56.166 56.100 0.032 0.000 1.057 270 R CB 0.676 30.997 30.300 0.035 0.000 0.973 270 R HN 0.019 nan 8.270 nan 0.000 0.438 271 R N 2.867 123.395 120.500 0.048 0.000 2.237 271 R HA 0.058 4.403 4.340 0.008 0.000 0.195 271 R C 0.308 176.667 176.300 0.099 0.000 0.956 271 R CA -0.235 55.908 56.100 0.071 0.000 1.029 271 R CB -0.044 30.295 30.300 0.066 0.000 0.972 271 R HN 0.414 nan 8.270 nan 0.000 0.493 272 L N 2.182 123.455 121.223 0.083 0.000 2.559 272 L HA -0.063 4.282 4.340 0.008 0.000 0.274 272 L C 0.803 177.753 176.870 0.133 0.000 1.205 272 L CA 0.663 55.568 54.840 0.107 0.000 0.907 272 L CB 0.564 42.674 42.059 0.084 0.000 1.153 272 L HN -0.035 nan 8.230 nan 0.000 0.490 273 R N 2.225 122.836 120.500 0.186 0.000 2.257 273 R HA 0.321 4.665 4.340 0.008 0.000 0.195 273 R C -0.163 176.236 176.300 0.164 0.000 0.921 273 R CA 0.292 56.500 56.100 0.180 0.000 1.069 273 R CB 0.045 30.492 30.300 0.245 0.000 1.115 273 R HN 0.649 nan 8.270 nan 0.000 0.571 274 T N 0.978 115.641 114.554 0.182 0.000 2.971 274 T HA 0.465 4.820 4.350 0.008 0.000 0.304 274 T C -0.972 173.794 174.700 0.109 0.000 1.038 274 T CA -0.443 61.738 62.100 0.135 0.000 1.007 274 T CB 2.948 71.913 68.868 0.162 0.000 1.055 274 T HN -0.284 nan 8.240 nan 0.000 0.451 275 V N 3.402 123.356 119.914 0.066 0.000 2.448 275 V HA 0.489 4.614 4.120 0.008 0.000 0.295 275 V C -0.287 175.744 176.094 -0.105 0.000 1.025 275 V CA -0.776 61.536 62.300 0.020 0.000 0.859 275 V CB 1.850 33.745 31.823 0.119 0.000 0.988 275 V HN 0.744 nan 8.190 nan 0.000 0.431 276 V N 3.615 123.410 119.914 -0.199 0.000 2.311 276 V HA 0.324 4.449 4.120 0.008 0.000 0.275 276 V C -0.207 175.718 176.094 -0.281 0.000 1.022 276 V CA -0.393 61.776 62.300 -0.218 0.000 0.830 276 V CB 1.411 33.124 31.823 -0.184 0.000 1.012 276 V HN 0.878 nan 8.190 nan 0.000 0.452 277 D N 4.305 124.553 120.400 -0.253 0.000 2.479 277 D HA 0.228 4.872 4.640 0.008 0.000 0.218 277 D C 0.981 177.199 176.300 -0.138 0.000 1.131 277 D CA -0.155 53.732 54.000 -0.188 0.000 0.916 277 D CB 1.621 42.343 40.800 -0.129 0.000 1.022 277 D HN 0.241 nan 8.370 nan 0.000 0.515 278 V N 2.474 122.319 119.914 -0.114 0.000 2.568 278 V HA -0.178 3.947 4.120 0.008 0.000 0.253 278 V C 2.023 178.110 176.094 -0.012 0.000 1.072 278 V CA 1.503 63.760 62.300 -0.072 0.000 1.084 278 V CB -0.314 31.472 31.823 -0.061 0.000 0.676 278 V HN 0.445 nan 8.190 nan 0.000 0.469 279 S N -0.218 115.512 115.700 0.050 0.000 2.593 279 S HA 0.350 4.825 4.470 0.008 0.000 0.217 279 S C 1.068 175.787 174.600 0.197 0.000 0.966 279 S CA 0.296 58.591 58.200 0.159 0.000 0.914 279 S CB -0.246 63.105 63.200 0.252 0.000 0.776 279 S HN 0.580 nan 8.310 nan 0.000 0.523 280 A N 2.391 125.274 122.820 0.104 0.000 2.567 280 A HA 0.280 4.605 4.320 0.008 0.000 0.240 280 A C 0.156 177.839 177.584 0.166 0.000 1.053 280 A CA 0.210 52.347 52.037 0.166 0.000 0.755 280 A CB 0.068 19.055 19.000 -0.021 0.000 0.978 280 A HN 0.234 nan 8.150 nan 0.000 0.507 281 D N 1.536 122.082 120.400 0.243 0.000 2.613 281 D HA 0.203 4.848 4.640 0.008 0.000 0.230 281 D C 1.043 177.436 176.300 0.154 0.000 1.365 281 D CA 0.306 54.406 54.000 0.167 0.000 0.976 281 D CB 1.031 41.952 40.800 0.200 0.000 1.415 281 D HN 0.498 nan 8.370 nan 0.000 0.589 282 T N -0.425 114.200 114.554 0.118 0.000 3.007 282 T HA -0.125 4.230 4.350 0.008 0.000 0.270 282 T C 1.552 176.262 174.700 0.018 0.000 1.107 282 T CA 1.628 63.769 62.100 0.067 0.000 1.118 282 T CB -0.327 68.583 68.868 0.070 0.000 0.889 282 T HN 0.391 nan 8.240 nan 0.000 0.506 283 T N -0.825 113.750 114.554 0.034 0.000 3.100 283 T HA 0.098 4.452 4.350 0.008 0.000 0.253 283 T C 0.845 175.561 174.700 0.027 0.000 1.118 283 T CA -0.407 61.707 62.100 0.023 0.000 1.058 283 T CB -0.634 68.253 68.868 0.032 0.000 0.953 283 T HN 0.301 nan 8.240 nan 0.000 0.515 284 N N 3.682 122.415 118.700 0.055 0.000 2.414 284 N HA 0.056 4.801 4.740 0.008 0.000 0.268 284 N C -1.116 174.351 175.510 -0.073 0.000 1.286 284 N CA -1.539 51.540 53.050 0.048 0.000 0.896 284 N CB 1.396 39.916 38.487 0.054 0.000 1.093 284 N HN 0.193 nan 8.380 nan 0.000 0.480 285 P HA -0.040 nan 4.420 nan 0.000 0.222 285 P C -0.491 176.477 177.300 -0.553 0.000 1.153 285 P CA 1.264 64.165 63.100 -0.332 0.000 0.798 285 P CB 0.303 31.781 31.700 -0.371 0.000 0.796 286 H N -0.357 118.665 119.070 -0.079 0.000 2.380 286 H HA 0.210 4.771 4.556 0.008 0.000 0.231 286 H C -0.107 175.118 175.328 -0.172 0.000 1.415 286 H CA -0.749 55.232 56.048 -0.111 0.000 1.433 286 H CB -0.174 29.530 29.762 -0.097 0.000 1.544 286 H HN 0.049 nan 8.280 nan 0.000 0.503 287 N N 3.572 122.207 118.700 -0.108 0.000 2.431 287 N HA 0.017 4.762 4.740 0.008 0.000 0.265 287 N C -1.486 173.906 175.510 -0.195 0.000 1.184 287 N CA -1.247 51.703 53.050 -0.168 0.000 0.943 287 N CB 1.490 39.857 38.487 -0.200 0.000 1.080 287 N HN 0.216 nan 8.380 nan 0.000 0.477 288 P HA 0.029 nan 4.420 nan 0.000 0.237 288 P C 0.034 177.174 177.300 -0.266 0.000 1.178 288 P CA 0.870 63.678 63.100 -0.486 0.000 0.766 288 P CB 0.227 31.230 31.700 -1.161 0.000 0.876 289 I N 2.102 122.624 120.570 -0.079 0.000 2.905 289 I HA 0.215 4.390 4.170 0.008 0.000 0.297 289 I C -2.241 173.876 176.117 0.000 0.000 1.358 289 I CA -2.089 59.282 61.300 0.118 0.000 0.975 289 I CB 1.614 39.817 38.000 0.338 0.000 1.857 289 I HN -0.249 nan 8.210 nan 0.000 0.612 290 P HA 0.160 nan 4.420 nan 0.000 0.220 290 P C 0.553 177.799 177.300 -0.089 0.000 1.806 290 P CA 0.334 63.349 63.100 -0.142 0.000 0.976 290 P CB -0.330 31.311 31.700 -0.098 0.000 1.952 291 I N -1.663 118.873 120.570 -0.055 0.000 4.160 291 I HA 0.367 4.541 4.170 0.008 0.000 0.325 291 I C -0.839 175.362 176.117 0.141 0.000 1.455 291 I CA -0.943 60.398 61.300 0.068 0.000 1.142 291 I CB 0.237 38.329 38.000 0.152 0.000 1.262 291 I HN -0.107 nan 8.210 nan 0.000 0.483 292 Y N -1.232 119.077 120.300 0.015 0.000 2.592 292 Y HA 0.667 5.223 4.550 0.009 0.000 0.334 292 Y C 0.264 176.163 175.900 -0.001 0.000 1.136 292 Y CA -0.306 57.798 58.100 0.006 0.000 1.042 292 Y CB 1.043 39.506 38.460 0.005 0.000 1.325 292 Y HN 0.038 nan 8.280 nan 0.000 0.457 293 T N -1.457 113.157 114.554 0.100 0.000 3.004 293 T HA 0.369 4.723 4.350 0.008 0.000 0.266 293 T C -0.354 174.418 174.700 0.119 0.000 0.986 293 T CA 0.089 62.211 62.100 0.037 0.000 0.902 293 T CB 0.010 68.881 68.868 0.004 0.000 1.118 293 T HN 0.425 nan 8.240 nan 0.000 0.522 294 V N 2.098 122.128 119.914 0.193 0.000 2.547 294 V HA 0.788 4.913 4.120 0.008 0.000 0.299 294 V C 0.222 176.383 176.094 0.112 0.000 1.040 294 V CA -1.183 61.184 62.300 0.112 0.000 0.913 294 V CB 1.333 33.189 31.823 0.056 0.000 0.992 294 V HN 0.576 nan 8.190 nan 0.000 0.449 295 A N 3.376 126.222 122.820 0.044 0.000 2.316 295 A HA 0.602 4.927 4.320 0.008 0.000 0.311 295 A C 0.641 178.182 177.584 -0.071 0.000 1.339 295 A CA -0.231 51.792 52.037 -0.023 0.000 0.960 295 A CB -0.039 18.952 19.000 -0.014 0.000 1.152 295 A HN 0.980 nan 8.150 nan 0.000 0.547 296 T N -0.061 114.419 114.554 -0.125 0.000 2.766 296 T HA 0.565 4.920 4.350 0.008 0.000 0.295 296 T C 0.378 174.969 174.700 -0.181 0.000 1.024 296 T CA 0.184 62.206 62.100 -0.130 0.000 1.018 296 T CB 0.823 69.607 68.868 -0.140 0.000 1.002 296 T HN 1.534 nan 8.240 nan 0.000 0.532 297 V N -1.833 117.982 119.914 -0.165 0.000 3.160 297 V HA 0.544 4.669 4.120 0.008 0.000 0.310 297 V C 0.629 176.626 176.094 -0.163 0.000 1.181 297 V CA -1.174 60.995 62.300 -0.218 0.000 1.047 297 V CB 1.055 32.819 31.823 -0.098 0.000 1.068 297 V HN 0.727 nan 8.190 nan 0.000 0.441 298 F N 1.954 121.887 119.950 -0.028 0.000 2.202 298 F HA -0.106 4.427 4.527 0.011 0.000 0.301 298 F C 2.433 178.192 175.800 -0.068 0.000 1.082 298 F CA 1.925 59.887 58.000 -0.063 0.000 1.313 298 F CB -0.754 38.218 39.000 -0.047 0.000 1.024 298 F HN 0.811 nan 8.300 nan 0.000 0.495 299 N N 0.425 119.193 118.700 0.113 0.000 2.512 299 N HA -0.137 4.608 4.740 0.008 0.000 0.183 299 N C 0.467 175.976 175.510 -0.002 0.000 1.073 299 N CA 0.722 53.797 53.050 0.041 0.000 0.911 299 N CB -0.025 38.479 38.487 0.028 0.000 0.964 299 N HN 0.311 nan 8.380 nan 0.000 0.447 300 K N 0.661 121.052 120.400 -0.015 0.000 3.088 300 K HA 0.231 4.555 4.320 0.008 0.000 0.193 300 K C -2.374 174.189 176.600 -0.062 0.000 1.176 300 K CA -1.004 55.255 56.287 -0.045 0.000 0.907 300 K CB 1.461 33.937 32.500 -0.040 0.000 1.139 300 K HN -0.166 nan 8.250 nan 0.000 0.597 301 P HA -0.027 nan 4.420 nan 0.000 0.245 301 P C 0.064 177.306 177.300 -0.096 0.000 1.206 301 P CA 0.541 63.600 63.100 -0.068 0.000 0.781 301 P CB 0.284 31.971 31.700 -0.021 0.000 0.994 302 T N -3.207 111.287 114.554 -0.100 0.000 2.907 302 T HA 0.611 4.966 4.350 0.008 0.000 0.292 302 T C -0.958 173.698 174.700 -0.073 0.000 1.043 302 T CA -0.971 61.072 62.100 -0.094 0.000 1.003 302 T CB 2.155 70.963 68.868 -0.099 0.000 1.084 302 T HN -0.164 nan 8.240 nan 0.000 0.483 303 V N 2.855 122.736 119.914 -0.056 0.000 2.760 303 V HA 0.629 4.753 4.120 0.008 0.000 0.309 303 V C -0.776 175.319 176.094 0.002 0.000 1.077 303 V CA -1.193 61.094 62.300 -0.022 0.000 0.910 303 V CB 1.715 33.534 31.823 -0.008 0.000 1.008 303 V HN 1.106 nan 8.190 nan 0.000 0.424 304 L N 6.992 128.224 121.223 0.014 0.000 2.490 304 L HA 0.364 4.709 4.340 0.008 0.000 0.274 304 L C -0.200 176.698 176.870 0.047 0.000 1.201 304 L CA 0.780 55.637 54.840 0.029 0.000 0.869 304 L CB 1.150 43.224 42.059 0.026 0.000 1.123 304 L HN 0.518 nan 8.230 nan 0.000 0.484 305 V N 7.836 127.784 119.914 0.057 0.000 2.406 305 V HA 0.304 4.429 4.120 0.008 0.000 0.272 305 V C -1.749 174.377 176.094 0.054 0.000 1.043 305 V CA -1.054 61.289 62.300 0.071 0.000 0.915 305 V CB 1.015 32.891 31.823 0.088 0.000 0.988 305 V HN 0.790 nan 8.190 nan 0.000 0.466 306 P HA 0.118 nan 4.420 nan 0.000 0.220 306 P C 0.364 177.684 177.300 0.032 0.000 1.806 306 P CA -0.196 62.925 63.100 0.035 0.000 0.976 306 P CB -0.466 31.252 31.700 0.030 0.000 1.952 307 T N -1.629 112.947 114.554 0.036 0.000 2.926 307 T HA 0.135 4.489 4.350 0.008 0.000 0.307 307 T C 1.380 176.096 174.700 0.026 0.000 1.059 307 T CA 0.153 62.273 62.100 0.033 0.000 1.122 307 T CB 0.340 69.231 68.868 0.038 0.000 0.972 307 T HN 0.266 nan 8.240 nan 0.000 0.545 308 T N -1.736 112.831 114.554 0.022 0.000 3.040 308 T HA 0.560 4.915 4.350 0.008 0.000 0.250 308 T C 0.485 175.196 174.700 0.017 0.000 1.058 308 T CA -0.035 62.076 62.100 0.018 0.000 0.988 308 T CB 0.105 68.982 68.868 0.015 0.000 0.993 308 T HN 1.127 nan 8.240 nan 0.000 0.519 309 A N -0.327 122.505 122.820 0.019 0.000 2.572 309 A HA 0.850 5.175 4.320 0.008 0.000 0.295 309 A C 0.319 177.917 177.584 0.023 0.000 1.072 309 A CA -0.280 51.768 52.037 0.019 0.000 0.691 309 A CB 0.996 20.006 19.000 0.016 0.000 1.291 309 A HN 1.479 nan 8.150 nan 0.000 0.404 310 G N 0.588 109.401 108.800 0.022 0.000 2.712 310 G HA2 0.181 4.146 3.960 0.008 0.000 0.683 310 G HA3 0.181 4.146 3.960 0.008 0.000 0.683 310 G C -2.722 172.193 174.900 0.027 0.000 1.320 310 G CA -0.308 44.807 45.100 0.026 0.000 0.847 310 G HN 1.063 nan 8.290 nan 0.000 0.553 311 P HA 0.316 nan 4.420 nan 0.000 0.274 311 P C -0.113 177.208 177.300 0.035 0.000 1.246 311 P CA -0.434 62.682 63.100 0.027 0.000 0.795 311 P CB 0.686 32.403 31.700 0.028 0.000 1.006 312 K N 0.998 121.416 120.400 0.031 0.000 2.484 312 K HA 0.077 4.402 4.320 0.008 0.000 0.280 312 K C -0.635 175.997 176.600 0.054 0.000 1.013 312 K CA -0.127 56.184 56.287 0.040 0.000 1.029 312 K CB -0.172 32.352 32.500 0.040 0.000 0.902 312 K HN 0.305 nan 8.250 nan 0.000 0.481 313 L N 3.181 124.439 121.223 0.058 0.000 2.362 313 L HA 0.436 4.780 4.340 0.008 0.000 0.275 313 L C -1.265 175.643 176.870 0.063 0.000 0.998 313 L CA 0.113 54.996 54.840 0.071 0.000 0.820 313 L CB 2.143 44.248 42.059 0.078 0.000 1.270 313 L HN 0.623 nan 8.230 nan 0.000 0.415 314 S N 2.761 118.498 115.700 0.062 0.000 2.599 314 S HA 0.820 5.295 4.470 0.008 0.000 0.294 314 S C -1.082 173.532 174.600 0.022 0.000 1.094 314 S CA -0.612 57.609 58.200 0.035 0.000 0.931 314 S CB 2.173 65.382 63.200 0.015 0.000 1.093 314 S HN 0.445 nan 8.310 nan 0.000 0.488 315 V N 2.199 122.104 119.914 -0.016 0.000 2.628 315 V HA 0.533 4.658 4.120 0.008 0.000 0.306 315 V C -0.808 175.197 176.094 -0.149 0.000 1.045 315 V CA -0.615 61.632 62.300 -0.089 0.000 0.905 315 V CB 1.593 33.341 31.823 -0.126 0.000 0.997 315 V HN 0.741 nan 8.190 nan 0.000 0.436 316 I N 4.020 124.480 120.570 -0.184 0.000 2.362 316 I HA 0.404 4.579 4.170 0.008 0.000 0.289 316 I C 0.305 176.247 176.117 -0.292 0.000 0.994 316 I CA 0.059 61.242 61.300 -0.194 0.000 1.158 316 I CB 1.920 39.839 38.000 -0.134 0.000 1.315 316 I HN 0.713 nan 8.210 nan 0.000 0.451 317 S N 5.362 120.877 115.700 -0.310 0.000 3.025 317 S HA 0.411 4.886 4.470 0.008 0.000 0.251 317 S C -0.039 174.405 174.600 -0.260 0.000 0.954 317 S CA -0.530 57.452 58.200 -0.362 0.000 1.092 317 S CB -0.447 62.415 63.200 -0.564 0.000 1.079 317 S HN 0.433 nan 8.310 nan 0.000 0.543 318 I N 3.651 124.049 120.570 -0.285 0.000 2.668 318 I HA 0.031 4.206 4.170 0.008 0.000 0.285 318 I C 1.183 177.082 176.117 -0.364 0.000 1.168 318 I CA 0.065 61.117 61.300 -0.413 0.000 1.424 318 I CB 0.600 38.263 38.000 -0.562 0.000 1.377 318 I HN 0.369 nan 8.210 nan 0.000 0.560 319 D N 5.167 125.388 120.400 -0.299 0.000 2.339 319 D HA -0.111 4.534 4.640 0.008 0.000 0.217 319 D C 0.726 176.962 176.300 -0.106 0.000 1.050 319 D CA 0.481 54.398 54.000 -0.140 0.000 0.856 319 D CB 0.057 40.818 40.800 -0.065 0.000 0.922 319 D HN 0.674 nan 8.370 nan 0.000 0.518 320 H N -0.344 118.585 119.070 -0.235 0.000 2.676 320 H HA 0.307 4.868 4.556 0.007 0.000 0.238 320 H C 1.267 176.530 175.328 -0.108 0.000 1.276 320 H CA -0.515 55.400 56.048 -0.221 0.000 0.983 320 H CB -0.779 28.838 29.762 -0.242 0.000 2.000 320 H HN -0.020 nan 8.280 nan 0.000 0.584 321 L N 0.755 121.870 121.223 -0.179 0.000 2.089 321 L HA -0.138 4.207 4.340 0.008 0.000 0.213 321 L C -0.572 176.371 176.870 0.121 0.000 1.079 321 L CA 1.613 56.450 54.840 -0.005 0.000 0.758 321 L CB -1.341 40.710 42.059 -0.012 0.000 0.891 321 L HN 0.283 nan 8.230 nan 0.000 0.433 322 P HA -0.166 nan 4.420 nan 0.000 0.219 322 P C 1.659 178.987 177.300 0.047 0.000 1.146 322 P CA 1.279 64.429 63.100 0.083 0.000 0.808 322 P CB 0.005 31.695 31.700 -0.018 0.000 0.779 323 S N -1.233 114.517 115.700 0.083 0.000 2.595 323 S HA -0.061 4.413 4.470 0.008 0.000 0.235 323 S C 1.549 176.187 174.600 0.064 0.000 0.974 323 S CA 0.143 58.426 58.200 0.140 0.000 0.942 323 S CB -0.965 62.408 63.200 0.289 0.000 0.766 323 S HN -0.044 nan 8.310 nan 0.000 0.536 324 L N 0.719 121.976 121.223 0.058 0.000 2.313 324 L HA 0.390 4.735 4.340 0.008 0.000 0.214 324 L C 0.500 177.359 176.870 -0.019 0.000 1.119 324 L CA 1.128 55.835 54.840 -0.222 0.000 0.809 324 L CB -0.001 42.040 42.059 -0.031 0.000 0.933 324 L HN 0.401 nan 8.230 nan 0.000 0.449 325 L N 0.736 121.981 121.223 0.036 0.000 2.637 325 L HA 0.431 4.776 4.340 0.008 0.000 0.241 325 L C -1.882 174.934 176.870 -0.090 0.000 1.398 325 L CA -1.228 53.616 54.840 0.008 0.000 0.895 325 L CB 0.685 42.765 42.059 0.035 0.000 1.183 325 L HN -0.107 nan 8.230 nan 0.000 0.497 326 P HA -0.159 nan 4.420 nan 0.000 0.219 326 P C 1.429 178.688 177.300 -0.067 0.000 1.150 326 P CA 0.987 64.049 63.100 -0.064 0.000 0.814 326 P CB 0.326 31.976 31.700 -0.083 0.000 0.787 327 R N 0.772 121.165 120.500 -0.179 0.000 2.075 327 R HA -0.157 4.188 4.340 0.008 0.000 0.230 327 R C 2.276 178.597 176.300 0.035 0.000 1.140 327 R CA 1.860 57.838 56.100 -0.203 0.000 0.928 327 R CB -0.572 29.560 30.300 -0.280 0.000 0.834 327 R HN -0.044 nan 8.270 nan 0.000 0.429 328 E N 0.352 120.504 120.200 -0.080 0.000 2.097 328 E HA -0.206 4.149 4.350 0.008 0.000 0.196 328 E C 1.839 178.360 176.600 -0.132 0.000 1.000 328 E CA 1.777 58.114 56.400 -0.105 0.000 0.804 328 E CB -0.313 29.177 29.700 -0.351 0.000 0.740 328 E HN 0.523 nan 8.360 nan 0.000 0.454 329 A N 0.315 122.958 122.820 -0.295 0.000 1.902 329 A HA -0.197 4.127 4.320 0.008 0.000 0.217 329 A C 2.343 180.235 177.584 0.514 0.000 1.181 329 A CA 1.899 53.978 52.037 0.071 0.000 0.623 329 A CB -0.618 18.498 19.000 0.194 0.000 0.818 329 A HN 0.208 nan 8.150 nan 0.000 0.443 330 S N -0.206 115.768 115.700 0.457 0.000 2.368 330 S HA -0.119 4.356 4.470 0.008 0.000 0.224 330 S C 1.894 176.758 174.600 0.441 0.000 1.029 330 S CA 1.211 59.741 58.200 0.550 0.000 0.988 330 S CB -0.293 63.275 63.200 0.613 0.000 0.838 330 S HN 0.588 nan 8.310 nan 0.000 0.462 331 E N 0.723 121.143 120.200 0.366 0.000 2.085 331 E HA -0.105 4.249 4.350 0.008 0.000 0.194 331 E C 1.741 178.408 176.600 0.111 0.000 0.994 331 E CA 1.083 57.592 56.400 0.182 0.000 0.801 331 E CB -0.380 29.377 29.700 0.096 0.000 0.743 331 E HN 0.544 nan 8.360 nan 0.000 0.453 332 F N -0.190 119.875 119.950 0.192 0.000 2.163 332 F HA -0.101 4.428 4.527 0.004 0.000 0.297 332 F C 2.226 178.129 175.800 0.171 0.000 1.094 332 F CA 0.749 58.862 58.000 0.188 0.000 1.290 332 F CB -0.349 38.809 39.000 0.263 0.000 1.017 332 F HN -0.016 nan 8.300 nan 0.000 0.483 333 F N -0.208 119.850 119.950 0.180 0.000 2.113 333 F HA -0.180 4.351 4.527 0.006 0.000 0.297 333 F C 2.645 178.438 175.800 -0.013 0.000 1.103 333 F CA 1.689 59.643 58.000 -0.078 0.000 1.248 333 F CB -0.787 37.939 39.000 -0.456 0.000 0.999 333 F HN -0.148 nan 8.300 nan 0.000 0.475 334 S N -0.863 114.940 115.700 0.171 0.000 2.383 334 S HA -0.249 4.226 4.470 0.008 0.000 0.227 334 S C 2.280 176.838 174.600 -0.070 0.000 1.026 334 S CA 1.255 59.479 58.200 0.041 0.000 0.981 334 S CB -0.838 62.433 63.200 0.119 0.000 0.818 334 S HN 0.658 nan 8.310 nan 0.000 0.472 335 H N 0.429 119.428 119.070 -0.118 0.000 2.353 335 H HA -0.089 4.474 4.556 0.011 0.000 0.300 335 H C 1.426 176.653 175.328 -0.168 0.000 1.090 335 H CA 1.850 57.804 56.048 -0.156 0.000 1.327 335 H CB -0.249 29.389 29.762 -0.206 0.000 1.383 335 H HN 0.351 nan 8.280 nan 0.000 0.508 336 D N 0.582 120.853 120.400 -0.216 0.000 2.178 336 D HA -0.112 4.533 4.640 0.008 0.000 0.202 336 D C 2.235 178.322 176.300 -0.355 0.000 0.974 336 D CA 0.341 54.173 54.000 -0.280 0.000 0.841 336 D CB -0.167 40.515 40.800 -0.196 0.000 0.953 336 D HN 0.302 nan 8.370 nan 0.000 0.478 337 L N 0.363 121.339 121.223 -0.413 0.000 2.313 337 L HA 0.028 4.373 4.340 0.008 0.000 0.214 337 L C 1.860 178.586 176.870 -0.239 0.000 1.119 337 L CA 0.679 55.290 54.840 -0.381 0.000 0.809 337 L CB -0.385 41.397 42.059 -0.462 0.000 0.933 337 L HN -0.055 nan 8.230 nan 0.000 0.449 338 L N 0.702 121.776 121.223 -0.248 0.000 1.990 338 L HA -0.145 4.200 4.340 0.008 0.000 0.213 338 L C -0.478 176.296 176.870 -0.161 0.000 1.072 338 L CA 2.296 57.013 54.840 -0.206 0.000 0.755 338 L CB -1.825 40.089 42.059 -0.241 0.000 0.889 338 L HN 0.169 nan 8.230 nan 0.000 0.432 339 P HA -0.142 nan 4.420 nan 0.000 0.215 339 P C 1.827 179.096 177.300 -0.052 0.000 1.157 339 P CA 2.080 65.109 63.100 -0.119 0.000 0.874 339 P CB -0.066 31.545 31.700 -0.147 0.000 0.790 340 S N -0.705 114.942 115.700 -0.088 0.000 2.368 340 S HA -0.099 4.375 4.470 0.008 0.000 0.225 340 S C 1.886 176.704 174.600 0.362 0.000 1.030 340 S CA 1.059 59.237 58.200 -0.037 0.000 0.999 340 S CB -1.175 61.800 63.200 -0.375 0.000 0.844 340 S HN 0.113 nan 8.310 nan 0.000 0.459 341 L N 1.259 122.623 121.223 0.235 0.000 2.083 341 L HA -0.130 4.215 4.340 0.008 0.000 0.209 341 L C 2.483 179.451 176.870 0.163 0.000 1.083 341 L CA 1.298 56.272 54.840 0.222 0.000 0.752 341 L CB -0.562 41.493 42.059 -0.007 0.000 0.899 341 L HN 0.346 nan 8.230 nan 0.000 0.433 342 E N -0.261 119.985 120.200 0.078 0.000 2.338 342 E HA -0.177 4.178 4.350 0.008 0.000 0.197 342 E C 1.687 178.427 176.600 0.234 0.000 1.007 342 E CA 0.549 57.025 56.400 0.125 0.000 0.849 342 E CB 0.100 29.815 29.700 0.025 0.000 0.774 342 E HN 0.257 nan 8.360 nan 0.000 0.506 343 L N 0.373 121.746 121.223 0.250 0.000 2.591 343 L HA 0.015 4.360 4.340 0.008 0.000 0.228 343 L C 1.605 178.601 176.870 0.211 0.000 1.133 343 L CA 0.705 55.698 54.840 0.255 0.000 0.880 343 L CB -0.059 42.181 42.059 0.300 0.000 1.033 343 L HN 0.153 nan 8.230 nan 0.000 0.450 344 L N -0.139 121.165 121.223 0.135 0.000 2.131 344 L HA -0.150 4.195 4.340 0.008 0.000 0.210 344 L C -0.220 176.526 176.870 -0.207 0.000 1.092 344 L CA 1.009 55.705 54.840 -0.240 0.000 0.759 344 L CB -1.285 40.632 42.059 -0.237 0.000 0.903 344 L HN 0.259 nan 8.230 nan 0.000 0.435 345 P HA -0.213 nan 4.420 nan 0.000 0.215 345 P C 0.244 177.488 177.300 -0.094 0.000 1.157 345 P CA 1.356 64.362 63.100 -0.157 0.000 0.874 345 P CB -0.061 31.564 31.700 -0.124 0.000 0.790 346 Q N -0.367 119.411 119.800 -0.037 0.000 2.735 346 Q HA 0.202 4.546 4.340 0.008 0.000 0.380 346 Q C 1.117 177.135 176.000 0.030 0.000 1.060 346 Q CA -0.420 55.383 55.803 0.000 0.000 1.025 346 Q CB -0.235 28.519 28.738 0.027 0.000 1.350 346 Q HN 0.298 nan 8.270 nan 0.000 0.424 347 R N 0.322 120.799 120.500 -0.038 0.000 2.236 347 R HA 0.019 4.364 4.340 0.008 0.000 0.208 347 R C 1.036 177.390 176.300 0.091 0.000 1.036 347 R CA 0.572 56.658 56.100 -0.022 0.000 1.001 347 R CB -0.062 30.020 30.300 -0.363 0.000 0.896 347 R HN 0.145 nan 8.270 nan 0.000 0.464 348 K N 0.927 121.364 120.400 0.063 0.000 2.439 348 K HA -0.036 4.288 4.320 0.008 0.000 0.197 348 K C 1.386 178.040 176.600 0.091 0.000 1.041 348 K CA 1.590 57.929 56.287 0.087 0.000 0.970 348 K CB 0.314 32.850 32.500 0.060 0.000 0.773 348 K HN 0.465 nan 8.250 nan 0.000 0.479 349 T N -3.295 111.313 114.554 0.089 0.000 2.980 349 T HA 0.241 4.596 4.350 0.008 0.000 0.252 349 T C 0.697 175.451 174.700 0.091 0.000 0.962 349 T CA -0.191 61.955 62.100 0.077 0.000 0.932 349 T CB 0.212 69.112 68.868 0.053 0.000 1.188 349 T HN 0.017 nan 8.240 nan 0.000 0.500 350 A N 3.516 126.413 122.820 0.127 0.000 2.515 350 A HA 0.473 4.798 4.320 0.008 0.000 0.263 350 A C -1.051 176.600 177.584 0.113 0.000 1.096 350 A CA -0.959 51.162 52.037 0.139 0.000 0.769 350 A CB 0.002 19.158 19.000 0.261 0.000 1.040 350 A HN 0.292 nan 8.150 nan 0.000 0.505 351 P HA -0.197 nan 4.420 nan 0.000 0.216 351 P C 1.722 179.010 177.300 -0.021 0.000 1.153 351 P CA 1.282 64.395 63.100 0.022 0.000 0.858 351 P CB 0.054 31.753 31.700 -0.001 0.000 0.789 352 V N -1.578 118.259 119.914 -0.128 0.000 2.324 352 V HA -0.231 3.894 4.120 0.008 0.000 0.250 352 V C 1.709 177.611 176.094 -0.320 0.000 1.060 352 V CA 1.962 64.072 62.300 -0.316 0.000 1.042 352 V CB -1.027 30.455 31.823 -0.568 0.000 0.650 352 V HN 0.135 nan 8.190 nan 0.000 0.450 353 W N -1.176 120.121 121.300 -0.004 0.000 2.523 353 W HA 0.099 4.763 4.660 0.007 0.000 0.278 353 W C 2.351 178.946 176.519 0.126 0.000 1.236 353 W CA 0.882 58.225 57.345 -0.004 0.000 1.306 353 W CB -0.434 28.935 29.460 -0.150 0.000 1.101 353 W HN 0.012 nan 8.180 nan 0.000 0.577 354 V N 1.121 121.205 119.914 0.284 0.000 2.261 354 V HA -0.324 3.800 4.120 0.008 0.000 0.246 354 V C 2.354 178.555 176.094 0.177 0.000 1.047 354 V CA 1.915 64.343 62.300 0.214 0.000 1.015 354 V CB -0.838 31.068 31.823 0.139 0.000 0.642 354 V HN 0.130 nan 8.190 nan 0.000 0.446 355 R N -0.046 120.526 120.500 0.120 0.000 2.119 355 R HA -0.238 4.107 4.340 0.008 0.000 0.246 355 R C 2.348 178.730 176.300 0.136 0.000 1.146 355 R CA 1.763 57.918 56.100 0.092 0.000 0.962 355 R CB -0.641 29.689 30.300 0.049 0.000 0.863 355 R HN 0.572 nan 8.270 nan 0.000 0.442 356 A N 0.887 123.830 122.820 0.205 0.000 1.929 356 A HA -0.122 4.203 4.320 0.008 0.000 0.216 356 A C 2.037 179.806 177.584 0.308 0.000 1.176 356 A CA 0.959 53.169 52.037 0.289 0.000 0.628 356 A CB -0.218 19.018 19.000 0.394 0.000 0.816 356 A HN 0.041 nan 8.150 nan 0.000 0.444 357 K N 0.368 120.973 120.400 0.342 0.000 2.057 357 K HA -0.088 4.237 4.320 0.008 0.000 0.206 357 K C 1.855 178.580 176.600 0.209 0.000 1.050 357 K CA 1.529 57.972 56.287 0.260 0.000 0.935 357 K CB -0.241 32.442 32.500 0.304 0.000 0.715 357 K HN 0.501 nan 8.250 nan 0.000 0.439 358 K N 0.650 121.136 120.400 0.144 0.000 2.097 358 K HA -0.083 4.241 4.320 0.008 0.000 0.206 358 K C 2.219 178.812 176.600 -0.012 0.000 1.049 358 K CA 0.876 57.197 56.287 0.057 0.000 0.933 358 K CB -0.093 32.431 32.500 0.039 0.000 0.717 358 K HN 0.110 nan 8.250 nan 0.000 0.442 359 L N 0.228 121.449 121.223 -0.003 0.000 2.046 359 L HA -0.185 4.160 4.340 0.008 0.000 0.208 359 L C 2.333 179.097 176.870 -0.178 0.000 1.077 359 L CA 1.229 55.986 54.840 -0.138 0.000 0.747 359 L CB -0.266 41.722 42.059 -0.119 0.000 0.896 359 L HN 0.157 nan 8.230 nan 0.000 0.432 360 F N 1.307 121.170 119.950 -0.144 0.000 2.095 360 F HA -0.287 4.245 4.527 0.008 0.000 0.298 360 F C 2.147 177.904 175.800 -0.072 0.000 1.104 360 F CA 1.946 59.898 58.000 -0.079 0.000 1.232 360 F CB -0.408 38.552 39.000 -0.067 0.000 0.987 360 F HN 0.169 nan 8.300 nan 0.000 0.475 361 D N 0.228 120.502 120.400 -0.210 0.000 2.092 361 D HA -0.217 4.428 4.640 0.008 0.000 0.193 361 D C 2.418 178.563 176.300 -0.259 0.000 0.994 361 D CA 1.538 55.373 54.000 -0.274 0.000 0.828 361 D CB -0.564 40.183 40.800 -0.089 0.000 0.963 361 D HN 0.301 nan 8.370 nan 0.000 0.450 362 R N -0.177 120.178 120.500 -0.242 0.000 2.103 362 R HA -0.166 4.179 4.340 0.008 0.000 0.242 362 R C 2.260 178.337 176.300 -0.371 0.000 1.142 362 R CA 1.359 57.274 56.100 -0.308 0.000 0.960 362 R CB -0.063 30.007 30.300 -0.383 0.000 0.858 362 R HN 0.371 nan 8.270 nan 0.000 0.439 363 H N -1.080 117.800 119.070 -0.316 0.000 2.403 363 H HA -0.050 4.511 4.556 0.008 0.000 0.298 363 H C 2.292 177.568 175.328 -0.087 0.000 1.059 363 H CA 1.386 57.297 56.048 -0.229 0.000 1.363 363 H CB -0.183 29.363 29.762 -0.361 0.000 1.410 363 H HN 0.337 nan 8.280 nan 0.000 0.528 364 C N 0.941 120.153 119.300 -0.145 0.000 2.422 364 C HA -0.065 4.400 4.460 0.008 0.000 0.279 364 C C 3.065 178.001 174.990 -0.089 0.000 1.305 364 C CA 0.831 59.744 59.018 -0.175 0.000 1.757 364 C CB -1.029 26.438 27.740 -0.455 0.000 1.962 364 C HN 0.600 nan 8.230 nan 0.000 0.499 365 A N 0.444 123.201 122.820 -0.106 0.000 2.015 365 A HA -0.150 4.174 4.320 0.008 0.000 0.219 365 A C 2.137 179.715 177.584 -0.010 0.000 1.163 365 A CA 1.116 53.113 52.037 -0.067 0.000 0.646 365 A CB -0.443 18.503 19.000 -0.090 0.000 0.806 365 A HN 0.693 nan 8.150 nan 0.000 0.448 366 R N -0.738 119.788 120.500 0.043 0.000 2.323 366 R HA 0.136 4.480 4.340 0.008 0.000 0.198 366 R C 0.104 176.533 176.300 0.216 0.000 0.988 366 R CA 0.017 56.206 56.100 0.149 0.000 1.041 366 R CB -0.180 30.245 30.300 0.208 0.000 0.926 366 R HN 0.381 nan 8.270 nan 0.000 0.476 367 V N 0.000 119.978 119.914 0.107 0.000 2.409 367 V HA 0.000 4.125 4.120 0.008 0.000 0.244 367 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 367 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 367 V HN 0.000 nan 8.190 nan 0.000 0.556