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 2wp0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNFYDWIKE FIRDQGEFIA QQSGWLELER SSYAKLIAQT ISHVLNGGSL DATA SEQUENCE LVSADSSRHW FLNYILSNLN PKDLKERPLL SVIDFNASSF YPKNDANLSL DATA SEQUENCE ATIEMTYQNP MFWHVGKIEN EGLKTILLSK IPSFLWLFEE LKEDCLLLKE DATA SEQUENCE HDSLLDYKLL QLFKLFENAL FSVLYNKVTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 1.378 121.800 120.400 0.036 0.000 2.138 2 K HA 0.443 4.766 4.320 0.004 0.000 0.263 2 K C -0.435 176.224 176.600 0.098 0.000 0.965 2 K CA -0.455 55.877 56.287 0.075 0.000 0.868 2 K CB 1.284 33.848 32.500 0.107 0.000 1.083 2 K HN 0.623 nan 8.250 nan 0.000 0.443 3 N N 2.717 121.494 118.700 0.128 0.000 2.458 3 N HA -0.102 4.640 4.740 0.004 0.000 0.258 3 N C 0.624 176.259 175.510 0.207 0.000 1.219 3 N CA 0.145 53.299 53.050 0.173 0.000 0.902 3 N CB 0.255 38.861 38.487 0.198 0.000 1.076 3 N HN 0.618 nan 8.380 nan 0.000 0.455 4 F N 3.986 123.950 119.950 0.024 0.000 2.161 4 F HA -0.167 4.362 4.527 0.003 0.000 0.300 4 F C 0.939 176.734 175.800 -0.008 0.000 1.089 4 F CA 1.527 59.495 58.000 -0.053 0.000 1.282 4 F CB -0.244 38.561 39.000 -0.325 0.000 1.010 4 F HN 0.669 nan 8.300 nan 0.000 0.485 5 Y N 0.222 120.601 120.300 0.131 0.000 2.337 5 Y HA -0.141 4.412 4.550 0.004 0.000 0.293 5 Y C 2.277 178.152 175.900 -0.042 0.000 1.123 5 Y CA 1.114 59.222 58.100 0.014 0.000 1.201 5 Y CB -0.500 38.036 38.460 0.126 0.000 1.011 5 Y HN 0.037 nan 8.280 nan 0.000 0.545 6 D N -0.992 119.500 120.400 0.154 0.000 2.149 6 D HA -0.179 4.464 4.640 0.004 0.000 0.201 6 D C 1.728 178.041 176.300 0.020 0.000 0.972 6 D CA 0.875 54.921 54.000 0.077 0.000 0.835 6 D CB -0.745 40.115 40.800 0.099 0.000 0.966 6 D HN 0.416 nan 8.370 nan 0.000 0.476 7 W N 1.999 123.226 121.300 -0.122 0.000 2.332 7 W HA -0.201 4.461 4.660 0.003 0.000 0.321 7 W C 2.210 178.618 176.519 -0.185 0.000 1.219 7 W CA 1.412 58.670 57.345 -0.145 0.000 1.277 7 W CB -0.770 28.580 29.460 -0.183 0.000 1.161 7 W HN -0.034 nan 8.180 nan 0.000 0.476 8 I N 1.197 121.455 120.570 -0.520 0.000 2.194 8 I HA -0.369 3.804 4.170 0.004 0.000 0.246 8 I C 2.480 178.284 176.117 -0.522 0.000 1.093 8 I CA 2.135 62.933 61.300 -0.837 0.000 1.355 8 I CB -0.455 37.147 38.000 -0.665 0.000 1.046 8 I HN 0.009 nan 8.210 nan 0.000 0.413 9 K N 0.540 120.760 120.400 -0.300 0.000 1.991 9 K HA -0.243 4.079 4.320 0.004 0.000 0.212 9 K C 1.998 178.477 176.600 -0.202 0.000 1.049 9 K CA 2.344 58.524 56.287 -0.179 0.000 0.932 9 K CB -0.254 32.194 32.500 -0.087 0.000 0.717 9 K HN 0.434 nan 8.250 nan 0.000 0.441 10 E N -0.057 120.013 120.200 -0.217 0.000 2.065 10 E HA -0.258 4.094 4.350 0.004 0.000 0.201 10 E C 1.929 178.368 176.600 -0.268 0.000 1.016 10 E CA 1.663 57.943 56.400 -0.200 0.000 0.818 10 E CB -0.307 29.297 29.700 -0.161 0.000 0.749 10 E HN 0.247 nan 8.360 nan 0.000 0.453 11 F N 1.588 121.162 119.950 -0.627 0.000 2.091 11 F HA -0.274 4.255 4.527 0.004 0.000 0.299 11 F C 2.114 177.683 175.800 -0.386 0.000 1.103 11 F CA 1.309 58.930 58.000 -0.632 0.000 1.228 11 F CB -0.046 38.218 39.000 -1.227 0.000 0.984 11 F HN -0.031 nan 8.300 nan 0.000 0.477 12 I N 0.399 120.884 120.570 -0.143 0.000 2.248 12 I HA -0.309 3.863 4.170 0.004 0.000 0.248 12 I C 2.558 178.586 176.117 -0.148 0.000 1.107 12 I CA 1.478 62.724 61.300 -0.091 0.000 1.373 12 I CB -1.422 36.540 38.000 -0.063 0.000 1.055 12 I HN 0.264 nan 8.210 nan 0.000 0.418 13 R N 0.879 121.282 120.500 -0.163 0.000 2.066 13 R HA -0.167 4.175 4.340 0.004 0.000 0.232 13 R C 1.832 178.039 176.300 -0.155 0.000 1.131 13 R CA 1.793 57.813 56.100 -0.133 0.000 0.955 13 R CB -0.077 30.158 30.300 -0.107 0.000 0.851 13 R HN 0.331 nan 8.270 nan 0.000 0.432 14 D N 0.253 120.516 120.400 -0.229 0.000 2.123 14 D HA -0.220 4.422 4.640 0.004 0.000 0.196 14 D C 1.834 178.004 176.300 -0.215 0.000 0.992 14 D CA 1.042 54.904 54.000 -0.230 0.000 0.833 14 D CB -0.349 40.253 40.800 -0.330 0.000 0.954 14 D HN 0.345 nan 8.370 nan 0.000 0.455 15 Q N 0.360 119.957 119.800 -0.339 0.000 2.002 15 Q HA -0.129 4.213 4.340 0.004 0.000 0.204 15 Q C 2.249 178.192 176.000 -0.093 0.000 0.988 15 Q CA 2.007 57.658 55.803 -0.254 0.000 0.843 15 Q CB -0.446 28.119 28.738 -0.288 0.000 0.908 15 Q HN 0.340 nan 8.270 nan 0.000 0.420 16 G N 0.055 108.796 108.800 -0.098 0.000 2.418 16 G HA2 -0.266 3.696 3.960 0.004 0.000 0.217 16 G HA3 -0.266 3.696 3.960 0.004 0.000 0.217 16 G C 1.113 175.976 174.900 -0.062 0.000 1.158 16 G CA 0.833 45.887 45.100 -0.077 0.000 0.771 16 G HN 0.433 nan 8.290 nan 0.000 0.545 17 E N -0.523 119.650 120.200 -0.045 0.000 2.031 17 E HA -0.129 4.224 4.350 0.004 0.000 0.193 17 E C 2.096 178.710 176.600 0.025 0.000 0.994 17 E CA 0.853 57.244 56.400 -0.016 0.000 0.800 17 E CB -0.273 29.418 29.700 -0.014 0.000 0.752 17 E HN 0.344 nan 8.360 nan 0.000 0.447 18 F N 1.482 121.360 119.950 -0.121 0.000 2.120 18 F HA -0.243 4.287 4.527 0.004 0.000 0.300 18 F C 1.925 177.658 175.800 -0.110 0.000 1.095 18 F CA 1.305 59.240 58.000 -0.109 0.000 1.249 18 F CB -0.265 38.659 39.000 -0.128 0.000 0.995 18 F HN -0.007 nan 8.300 nan 0.000 0.480 19 I N -0.237 120.230 120.570 -0.173 0.000 2.142 19 I HA -0.342 3.831 4.170 0.004 0.000 0.240 19 I C 2.692 178.679 176.117 -0.217 0.000 1.078 19 I CA 1.358 62.478 61.300 -0.301 0.000 1.343 19 I CB -0.979 36.844 38.000 -0.295 0.000 1.046 19 I HN 0.189 nan 8.210 nan 0.000 0.405 20 A N 0.134 122.875 122.820 -0.131 0.000 1.908 20 A HA -0.325 3.997 4.320 0.004 0.000 0.218 20 A C 2.295 179.831 177.584 -0.081 0.000 1.181 20 A CA 2.155 54.142 52.037 -0.083 0.000 0.627 20 A CB -0.881 18.087 19.000 -0.053 0.000 0.818 20 A HN 0.575 nan 8.150 nan 0.000 0.445 21 Q N -1.139 118.604 119.800 -0.095 0.000 2.096 21 Q HA -0.235 4.107 4.340 0.004 0.000 0.204 21 Q C 1.629 177.565 176.000 -0.106 0.000 0.982 21 Q CA 1.803 57.560 55.803 -0.077 0.000 0.850 21 Q CB -0.116 28.599 28.738 -0.039 0.000 0.901 21 Q HN 0.619 nan 8.270 nan 0.000 0.422 22 Q N -0.151 119.522 119.800 -0.212 0.000 2.360 22 Q HA 0.013 4.355 4.340 0.004 0.000 0.202 22 Q C 2.001 178.035 176.000 0.056 0.000 0.915 22 Q CA 0.831 56.540 55.803 -0.156 0.000 0.943 22 Q CB 0.579 29.075 28.738 -0.404 0.000 1.064 22 Q HN 0.526 nan 8.270 nan 0.000 0.511 23 S N -0.220 115.492 115.700 0.021 0.000 2.407 23 S HA -0.162 4.311 4.470 0.004 0.000 0.235 23 S C 1.855 176.516 174.600 0.101 0.000 1.036 23 S CA 1.466 59.719 58.200 0.089 0.000 1.013 23 S CB -0.568 62.638 63.200 0.009 0.000 0.820 23 S HN 0.427 nan 8.310 nan 0.000 0.476 24 G N 1.167 109.996 108.800 0.049 0.000 2.712 24 G HA2 0.034 3.996 3.960 0.004 0.000 0.212 24 G HA3 0.034 3.996 3.960 0.004 0.000 0.212 24 G C 1.170 176.004 174.900 -0.112 0.000 1.142 24 G CA 0.254 45.326 45.100 -0.047 0.000 0.789 24 G HN 0.754 nan 8.290 nan 0.000 0.535 25 W N 0.915 122.185 121.300 -0.050 0.000 2.257 25 W HA -0.307 4.355 4.660 0.003 0.000 0.325 25 W C 1.527 178.036 176.519 -0.017 0.000 1.296 25 W CA 1.180 58.502 57.345 -0.039 0.000 1.297 25 W CB -1.316 28.110 29.460 -0.057 0.000 1.131 25 W HN 0.229 nan 8.180 nan 0.000 0.492 26 L N 2.487 122.788 121.223 -1.536 0.000 2.056 26 L HA -0.158 4.184 4.340 0.004 0.000 0.207 26 L C 2.936 179.471 176.870 -0.559 0.000 1.078 26 L CA 2.906 56.807 54.840 -1.565 0.000 0.749 26 L CB -1.161 39.645 42.059 -2.089 0.000 0.901 26 L HN 0.325 nan 8.230 nan 0.000 0.433 27 E N 0.050 120.012 120.200 -0.397 0.000 2.072 27 E HA -0.135 4.217 4.350 0.004 0.000 0.190 27 E C 0.666 177.216 176.600 -0.084 0.000 0.982 27 E CA 0.328 56.637 56.400 -0.153 0.000 0.803 27 E CB -0.546 29.080 29.700 -0.123 0.000 0.755 27 E HN 0.479 nan 8.360 nan 0.000 0.453 28 L N 2.070 123.242 121.223 -0.086 0.000 2.485 28 L HA -0.004 4.338 4.340 0.004 0.000 0.275 28 L C 0.835 177.704 176.870 -0.002 0.000 1.207 28 L CA 1.032 55.859 54.840 -0.021 0.000 0.855 28 L CB 0.142 42.206 42.059 0.009 0.000 1.114 28 L HN 0.534 nan 8.230 nan 0.000 0.485 29 E N 0.777 120.989 120.200 0.020 0.000 3.898 29 E HA -0.216 4.137 4.350 0.004 0.000 0.328 29 E C -0.267 176.366 176.600 0.055 0.000 0.770 29 E CA 0.415 56.843 56.400 0.046 0.000 1.267 29 E CB -0.768 28.986 29.700 0.090 0.000 1.646 29 E HN 0.702 nan 8.360 nan 0.000 0.420 30 R N 1.860 122.381 120.500 0.034 0.000 2.522 30 R HA 0.233 4.575 4.340 0.004 0.000 0.284 30 R C 0.484 176.706 176.300 -0.130 0.000 1.032 30 R CA 0.791 56.922 56.100 0.051 0.000 1.049 30 R CB 0.784 31.066 30.300 -0.030 0.000 0.956 30 R HN 0.368 nan 8.270 nan 0.000 0.422 31 S N 0.855 116.422 115.700 -0.221 0.000 2.666 31 S HA 0.124 4.596 4.470 0.004 0.000 0.279 31 S C 0.978 175.323 174.600 -0.424 0.000 1.149 31 S CA -0.924 57.136 58.200 -0.234 0.000 1.020 31 S CB 1.274 64.481 63.200 0.012 0.000 1.127 31 S HN 0.464 nan 8.310 nan 0.000 0.537 32 S N 0.261 115.853 115.700 -0.180 0.000 2.515 32 S HA -0.026 4.447 4.470 0.004 0.000 0.231 32 S C 1.543 176.098 174.600 -0.075 0.000 0.987 32 S CA 0.811 58.945 58.200 -0.111 0.000 0.936 32 S CB -0.942 62.241 63.200 -0.028 0.000 0.766 32 S HN 0.727 nan 8.310 nan 0.000 0.528 33 Y N 0.548 120.842 120.300 -0.009 0.000 2.283 33 Y HA -0.188 4.365 4.550 0.004 0.000 0.285 33 Y C 2.144 178.059 175.900 0.026 0.000 1.176 33 Y CA 0.836 58.931 58.100 -0.009 0.000 1.229 33 Y CB -0.806 37.617 38.460 -0.061 0.000 0.975 33 Y HN 0.220 nan 8.280 nan 0.000 0.537 34 A N 1.260 124.005 122.820 -0.126 0.000 1.898 34 A HA -0.187 4.135 4.320 0.004 0.000 0.216 34 A C 2.349 179.961 177.584 0.047 0.000 1.181 34 A CA 1.840 53.891 52.037 0.023 0.000 0.620 34 A CB -0.706 18.200 19.000 -0.157 0.000 0.819 34 A HN 0.556 nan 8.150 nan 0.000 0.442 35 K N -0.837 119.563 120.400 -0.001 0.000 2.148 35 K HA -0.072 4.250 4.320 0.004 0.000 0.204 35 K C 1.743 178.373 176.600 0.049 0.000 1.050 35 K CA 0.975 57.268 56.287 0.011 0.000 0.942 35 K CB -0.244 32.252 32.500 -0.008 0.000 0.724 35 K HN 0.311 nan 8.250 nan 0.000 0.446 36 L N 1.382 122.671 121.223 0.110 0.000 1.994 36 L HA -0.206 4.136 4.340 0.004 0.000 0.208 36 L C 2.169 179.097 176.870 0.097 0.000 1.071 36 L CA 1.589 56.529 54.840 0.167 0.000 0.745 36 L CB -0.457 41.803 42.059 0.335 0.000 0.892 36 L HN 0.207 nan 8.230 nan 0.000 0.431 37 I N -0.785 119.902 120.570 0.195 0.000 2.118 37 I HA -0.383 3.790 4.170 0.004 0.000 0.241 37 I C 2.678 178.799 176.117 0.007 0.000 1.070 37 I CA 1.337 62.728 61.300 0.152 0.000 1.327 37 I CB -0.940 37.219 38.000 0.264 0.000 1.034 37 I HN 0.297 nan 8.210 nan 0.000 0.405 38 A N 0.795 123.623 122.820 0.013 0.000 1.859 38 A HA -0.336 3.987 4.320 0.004 0.000 0.218 38 A C 2.272 179.825 177.584 -0.052 0.000 1.209 38 A CA 2.413 54.434 52.037 -0.027 0.000 0.639 38 A CB -1.029 17.962 19.000 -0.016 0.000 0.835 38 A HN 0.522 nan 8.150 nan 0.000 0.450 39 Q N -1.290 118.484 119.800 -0.043 0.000 2.050 39 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 39 Q C 2.297 178.249 176.000 -0.080 0.000 0.980 39 Q CA 2.085 57.861 55.803 -0.046 0.000 0.840 39 Q CB -0.528 28.199 28.738 -0.018 0.000 0.898 39 Q HN 0.725 nan 8.270 nan 0.000 0.424 40 T N 1.325 115.756 114.554 -0.205 0.000 2.699 40 T HA -0.185 4.167 4.350 0.004 0.000 0.268 40 T C 1.834 176.428 174.700 -0.177 0.000 1.036 40 T CA 1.267 63.151 62.100 -0.360 0.000 1.147 40 T CB -0.279 68.009 68.868 -0.967 0.000 0.862 40 T HN 0.207 nan 8.240 nan 0.000 0.446 41 I N 0.942 121.428 120.570 -0.140 0.000 2.113 41 I HA -0.205 3.967 4.170 0.004 0.000 0.238 41 I C 2.778 178.832 176.117 -0.105 0.000 1.070 41 I CA 1.116 62.322 61.300 -0.156 0.000 1.332 41 I CB -0.500 37.383 38.000 -0.196 0.000 1.044 41 I HN 0.194 nan 8.210 nan 0.000 0.402 42 S N -0.245 115.408 115.700 -0.077 0.000 2.372 42 S HA -0.316 4.156 4.470 0.004 0.000 0.227 42 S C 2.011 176.593 174.600 -0.030 0.000 1.044 42 S CA 1.711 59.876 58.200 -0.058 0.000 1.050 42 S CB -0.685 62.484 63.200 -0.051 0.000 0.901 42 S HN 0.486 nan 8.310 nan 0.000 0.447 43 H N 1.481 120.480 119.070 -0.118 0.000 2.252 43 H HA -0.111 4.447 4.556 0.004 0.000 0.292 43 H C 2.176 177.438 175.328 -0.109 0.000 1.082 43 H CA 2.150 58.130 56.048 -0.113 0.000 1.229 43 H CB -0.841 28.838 29.762 -0.138 0.000 1.353 43 H HN 0.232 nan 8.280 nan 0.000 0.488 44 V N 0.934 120.960 119.914 0.187 0.000 2.287 44 V HA -0.253 3.870 4.120 0.004 0.000 0.248 44 V C 2.918 179.003 176.094 -0.015 0.000 1.053 44 V CA 1.711 64.052 62.300 0.069 0.000 1.027 44 V CB -0.658 31.130 31.823 -0.058 0.000 0.646 44 V HN 0.223 nan 8.190 nan 0.000 0.447 45 L N 0.380 121.563 121.223 -0.066 0.000 2.456 45 L HA -0.015 4.328 4.340 0.004 0.000 0.224 45 L C 1.745 178.577 176.870 -0.062 0.000 1.148 45 L CA 1.380 56.167 54.840 -0.088 0.000 0.825 45 L CB -0.846 41.148 42.059 -0.107 0.000 0.937 45 L HN 0.354 nan 8.230 nan 0.000 0.450 46 N N -0.473 118.193 118.700 -0.056 0.000 2.322 46 N HA 0.124 4.866 4.740 0.004 0.000 0.194 46 N C 1.493 176.967 175.510 -0.059 0.000 1.126 46 N CA 0.874 53.881 53.050 -0.071 0.000 0.845 46 N CB 0.748 39.168 38.487 -0.112 0.000 0.976 46 N HN 0.322 nan 8.380 nan 0.000 0.475 47 G N -0.487 108.296 108.800 -0.028 0.000 2.213 47 G HA2 -0.230 3.733 3.960 0.004 0.000 0.236 47 G HA3 -0.230 3.733 3.960 0.004 0.000 0.236 47 G C 0.638 175.553 174.900 0.025 0.000 0.991 47 G CA -0.006 45.090 45.100 -0.007 0.000 0.629 47 G HN 0.602 nan 8.290 nan 0.000 0.517 48 G N 0.250 109.068 108.800 0.030 0.000 2.794 48 G HA2 0.522 4.484 3.960 0.004 0.000 0.249 48 G HA3 0.522 4.484 3.960 0.004 0.000 0.249 48 G C 0.565 175.606 174.900 0.235 0.000 1.236 48 G CA 1.272 46.467 45.100 0.158 0.000 0.880 48 G HN 1.780 nan 8.290 nan 0.000 0.586 49 S N -1.344 114.474 115.700 0.196 0.000 2.638 49 S HA 0.705 5.177 4.470 0.004 0.000 0.302 49 S C -0.724 173.759 174.600 -0.195 0.000 1.096 49 S CA -0.954 57.229 58.200 -0.028 0.000 0.953 49 S CB 2.086 65.239 63.200 -0.078 0.000 1.107 49 S HN 0.491 nan 8.310 nan 0.000 0.503 50 L N 1.823 122.948 121.223 -0.163 0.000 2.353 50 L HA 0.426 4.768 4.340 0.004 0.000 0.270 50 L C -1.580 175.228 176.870 -0.103 0.000 1.003 50 L CA -0.708 54.051 54.840 -0.134 0.000 0.862 50 L CB 1.244 43.317 42.059 0.025 0.000 1.221 50 L HN 0.556 nan 8.230 nan 0.000 0.430 51 L N 5.027 126.130 121.223 -0.200 0.000 2.268 51 L HA 0.317 4.660 4.340 0.004 0.000 0.289 51 L C -0.030 176.890 176.870 0.085 0.000 1.064 51 L CA 0.012 54.768 54.840 -0.140 0.000 0.824 51 L CB 1.245 43.016 42.059 -0.480 0.000 1.202 51 L HN 0.175 nan 8.230 nan 0.000 0.433 52 V N 2.807 122.787 119.914 0.110 0.000 2.407 52 V HA 0.627 4.749 4.120 0.004 0.000 0.278 52 V C 0.227 176.400 176.094 0.130 0.000 1.037 52 V CA -0.320 61.986 62.300 0.009 0.000 0.900 52 V CB 1.322 32.982 31.823 -0.271 0.000 0.983 52 V HN 0.884 nan 8.190 nan 0.000 0.459 53 S N 3.380 119.191 115.700 0.186 0.000 2.599 53 S HA 0.984 5.456 4.470 0.004 0.000 0.294 53 S C -0.520 174.110 174.600 0.051 0.000 1.094 53 S CA -0.607 57.752 58.200 0.266 0.000 0.931 53 S CB 2.367 65.971 63.200 0.674 0.000 1.093 53 S HN 1.263 nan 8.310 nan 0.000 0.488 54 A N 1.100 123.946 122.820 0.043 0.000 2.549 54 A HA 0.695 5.018 4.320 0.004 0.000 0.297 54 A C -1.070 176.576 177.584 0.103 0.000 1.061 54 A CA -0.917 51.060 52.037 -0.101 0.000 0.690 54 A CB 0.851 19.747 19.000 -0.172 0.000 1.287 54 A HN 0.957 nan 8.150 nan 0.000 0.402 55 D N 0.834 121.271 120.400 0.063 0.000 2.361 55 D HA 0.220 4.862 4.640 0.004 0.000 0.239 55 D C 1.161 177.469 176.300 0.014 0.000 1.200 55 D CA 0.348 54.421 54.000 0.121 0.000 0.915 55 D CB 0.463 41.353 40.800 0.149 0.000 1.170 55 D HN 0.405 nan 8.370 nan 0.000 0.444 56 S N -0.103 115.578 115.700 -0.033 0.000 2.537 56 S HA -0.127 4.345 4.470 0.004 0.000 0.240 56 S C 1.547 175.909 174.600 -0.397 0.000 0.981 56 S CA 0.444 58.462 58.200 -0.303 0.000 0.948 56 S CB -0.314 62.801 63.200 -0.142 0.000 0.759 56 S HN 0.423 nan 8.310 nan 0.000 0.531 57 S N 0.740 116.342 115.700 -0.163 0.000 2.503 57 S HA 0.264 4.736 4.470 0.004 0.000 0.217 57 S C 0.952 175.541 174.600 -0.018 0.000 0.999 57 S CA -0.047 58.117 58.200 -0.060 0.000 0.914 57 S CB 0.097 63.308 63.200 0.018 0.000 0.782 57 S HN 0.252 nan 8.310 nan 0.000 0.520 58 R N 0.720 121.123 120.500 -0.162 0.000 2.865 58 R HA 0.352 4.694 4.340 0.004 0.000 0.370 58 R C 0.347 176.440 176.300 -0.345 0.000 1.168 58 R CA -0.132 55.721 56.100 -0.412 0.000 1.058 58 R CB -0.505 29.587 30.300 -0.347 0.000 1.419 58 R HN 0.202 nan 8.270 nan 0.000 0.580 59 H N 0.082 119.019 119.070 -0.220 0.000 2.326 59 H HA -0.147 4.411 4.556 0.004 0.000 0.301 59 H C 1.543 176.781 175.328 -0.150 0.000 1.081 59 H CA 1.604 57.556 56.048 -0.159 0.000 1.334 59 H CB -0.245 29.488 29.762 -0.047 0.000 1.385 59 H HN 0.463 nan 8.280 nan 0.000 0.504 60 W N 0.288 121.667 121.300 0.131 0.000 2.296 60 W HA -0.290 4.371 4.660 0.002 0.000 0.296 60 W C 1.522 178.104 176.519 0.105 0.000 1.220 60 W CA 1.000 58.394 57.345 0.082 0.000 1.223 60 W CB -1.486 28.004 29.460 0.050 0.000 1.139 60 W HN 0.075 nan 8.180 nan 0.000 0.534 61 F N 1.428 120.740 119.950 -1.064 0.000 2.270 61 F HA 0.012 4.542 4.527 0.005 0.000 0.295 61 F C 2.591 178.070 175.800 -0.535 0.000 1.087 61 F CA 1.343 58.726 58.000 -1.028 0.000 1.365 61 F CB -0.934 37.109 39.000 -1.596 0.000 1.056 61 F HN -0.169 nan 8.300 nan 0.000 0.506 62 L N 0.494 121.395 121.223 -0.537 0.000 2.012 62 L HA -0.288 4.054 4.340 0.004 0.000 0.210 62 L C 2.481 179.112 176.870 -0.399 0.000 1.073 62 L CA 2.027 56.556 54.840 -0.517 0.000 0.748 62 L CB -0.791 41.063 42.059 -0.341 0.000 0.891 62 L HN 0.183 nan 8.230 nan 0.000 0.431 63 N N -0.535 118.029 118.700 -0.226 0.000 2.043 63 N HA -0.336 4.406 4.740 0.004 0.000 0.193 63 N C 1.950 177.368 175.510 -0.154 0.000 1.037 63 N CA 2.225 55.198 53.050 -0.129 0.000 0.851 63 N CB -0.615 37.872 38.487 0.000 0.000 1.027 63 N HN 0.558 nan 8.380 nan 0.000 0.422 64 Y N 1.119 121.259 120.300 -0.266 0.000 2.151 64 Y HA -0.140 4.414 4.550 0.006 0.000 0.284 64 Y C 2.369 177.893 175.900 -0.626 0.000 1.166 64 Y CA 1.736 59.635 58.100 -0.335 0.000 1.163 64 Y CB -0.305 38.023 38.460 -0.219 0.000 0.974 64 Y HN 0.110 nan 8.280 nan 0.000 0.511 65 I N -1.151 118.995 120.570 -0.707 0.000 2.202 65 I HA -0.312 3.860 4.170 0.004 0.000 0.242 65 I C 2.011 177.919 176.117 -0.349 0.000 1.091 65 I CA 0.754 61.608 61.300 -0.743 0.000 1.368 65 I CB -0.449 37.007 38.000 -0.906 0.000 1.058 65 I HN 0.214 nan 8.210 nan 0.000 0.410 66 L N 0.668 121.710 121.223 -0.302 0.000 2.046 66 L HA -0.194 4.148 4.340 0.004 0.000 0.208 66 L C 2.771 179.574 176.870 -0.111 0.000 1.077 66 L CA 2.238 56.985 54.840 -0.156 0.000 0.747 66 L CB -1.272 40.698 42.059 -0.148 0.000 0.896 66 L HN 0.358 nan 8.230 nan 0.000 0.432 67 S N -2.197 113.397 115.700 -0.176 0.000 2.496 67 S HA -0.009 4.463 4.470 0.004 0.000 0.224 67 S C 1.616 176.129 174.600 -0.146 0.000 0.996 67 S CA 0.369 58.487 58.200 -0.137 0.000 0.927 67 S CB -0.302 62.816 63.200 -0.137 0.000 0.774 67 S HN 0.457 nan 8.310 nan 0.000 0.524 68 N N 1.421 119.976 118.700 -0.241 0.000 2.368 68 N HA 0.227 4.970 4.740 0.004 0.000 0.176 68 N C 1.611 177.258 175.510 0.229 0.000 1.021 68 N CA 0.658 53.646 53.050 -0.103 0.000 0.888 68 N CB -0.124 38.130 38.487 -0.389 0.000 0.995 68 N HN 0.387 nan 8.380 nan 0.000 0.437 69 L N 0.533 121.939 121.223 0.305 0.000 2.056 69 L HA -0.030 4.312 4.340 0.004 0.000 0.207 69 L C 0.151 177.158 176.870 0.228 0.000 1.078 69 L CA 0.920 55.969 54.840 0.349 0.000 0.749 69 L CB -0.147 42.118 42.059 0.343 0.000 0.901 69 L HN 0.036 nan 8.230 nan 0.000 0.433 70 N N 0.247 119.025 118.700 0.130 0.000 2.804 70 N HA 0.277 5.019 4.740 0.004 0.000 0.251 70 N C -2.464 173.075 175.510 0.048 0.000 1.250 70 N CA -1.018 52.088 53.050 0.094 0.000 0.820 70 N CB 1.107 39.638 38.487 0.073 0.000 1.156 70 N HN 0.045 nan 8.380 nan 0.000 0.512 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C 0.956 178.265 177.300 0.016 0.000 1.237 71 P CA -0.396 62.713 63.100 0.015 0.000 0.793 71 P CB 2.060 33.769 31.700 0.016 0.000 0.977 72 K N 0.161 120.564 120.400 0.005 0.000 2.020 72 K HA -0.165 4.157 4.320 0.004 0.000 0.212 72 K C 0.533 177.141 176.600 0.014 0.000 1.050 72 K CA 1.580 57.872 56.287 0.008 0.000 0.929 72 K CB -0.386 32.117 32.500 0.004 0.000 0.714 72 K HN 0.520 nan 8.250 nan 0.000 0.443 73 D N 1.056 121.464 120.400 0.013 0.000 2.468 73 D HA 0.065 4.707 4.640 0.004 0.000 0.218 73 D C 1.103 177.416 176.300 0.021 0.000 1.155 73 D CA 0.002 54.012 54.000 0.016 0.000 0.924 73 D CB 0.332 41.139 40.800 0.011 0.000 1.029 73 D HN 0.030 nan 8.370 nan 0.000 0.515 74 L N 2.771 124.013 121.223 0.032 0.000 2.187 74 L HA -0.227 4.115 4.340 0.004 0.000 0.213 74 L C 1.671 178.565 176.870 0.041 0.000 1.100 74 L CA 0.864 55.732 54.840 0.047 0.000 0.765 74 L CB -0.316 41.780 42.059 0.062 0.000 0.904 74 L HN 0.485 nan 8.230 nan 0.000 0.437 75 K N -0.874 119.543 120.400 0.028 0.000 2.081 75 K HA -0.289 4.033 4.320 0.004 0.000 0.150 75 K C 0.957 177.578 176.600 0.035 0.000 0.905 75 K CA 2.150 58.450 56.287 0.021 0.000 0.333 75 K CB -0.829 31.674 32.500 0.006 0.000 0.733 75 K HN 0.101 nan 8.250 nan 0.000 0.766 76 E N 1.388 121.613 120.200 0.041 0.000 2.526 76 E HA 0.119 4.472 4.350 0.004 0.000 0.208 76 E C -0.197 176.480 176.600 0.129 0.000 0.997 76 E CA 0.151 56.586 56.400 0.058 0.000 0.961 76 E CB 0.498 30.210 29.700 0.020 0.000 1.030 76 E HN 0.254 nan 8.360 nan 0.000 0.483 77 R N 1.937 122.533 120.500 0.160 0.000 2.811 77 R HA 0.078 4.421 4.340 0.004 0.000 0.265 77 R C -2.032 174.410 176.300 0.236 0.000 1.026 77 R CA -0.812 55.457 56.100 0.281 0.000 1.142 77 R CB -0.566 29.876 30.300 0.236 0.000 1.027 77 R HN -0.071 nan 8.270 nan 0.000 0.465 78 P HA -0.001 nan 4.420 nan 0.000 0.272 78 P C -0.961 176.417 177.300 0.130 0.000 1.240 78 P CA -0.476 62.713 63.100 0.148 0.000 0.791 78 P CB 0.431 32.179 31.700 0.079 0.000 0.978 79 L N 1.915 123.190 121.223 0.088 0.000 2.283 79 L HA 0.237 4.580 4.340 0.004 0.000 0.287 79 L C -0.591 176.317 176.870 0.063 0.000 1.073 79 L CA 0.004 54.891 54.840 0.077 0.000 0.822 79 L CB -0.866 41.230 42.059 0.061 0.000 1.186 79 L HN 0.199 nan 8.230 nan 0.000 0.436 80 L N 3.519 124.785 121.223 0.071 0.000 2.371 80 L HA 0.258 4.601 4.340 0.004 0.000 0.272 80 L C 0.878 177.778 176.870 0.050 0.000 1.124 80 L CA -0.303 54.564 54.840 0.045 0.000 0.816 80 L CB 1.345 43.435 42.059 0.052 0.000 1.129 80 L HN 0.606 nan 8.230 nan 0.000 0.448 81 S N 2.741 118.463 115.700 0.037 0.000 3.517 81 S HA 0.294 4.767 4.470 0.004 0.000 0.284 81 S C -0.381 174.239 174.600 0.035 0.000 1.260 81 S CA -0.580 57.646 58.200 0.042 0.000 0.975 81 S CB -0.614 62.611 63.200 0.042 0.000 1.540 81 S HN 0.324 nan 8.310 nan 0.000 0.506 82 V N 6.168 126.109 119.914 0.045 0.000 2.487 82 V HA 0.582 4.705 4.120 0.004 0.000 0.298 82 V C -0.539 175.569 176.094 0.023 0.000 1.028 82 V CA -0.858 61.467 62.300 0.041 0.000 0.860 82 V CB 1.598 33.465 31.823 0.073 0.000 0.991 82 V HN 0.580 nan 8.190 nan 0.000 0.427 83 I N 3.136 123.708 120.570 0.004 0.000 2.406 83 I HA 0.358 4.530 4.170 0.004 0.000 0.290 83 I C -0.065 176.072 176.117 0.033 0.000 0.999 83 I CA -0.267 61.048 61.300 0.025 0.000 1.124 83 I CB 1.728 39.742 38.000 0.023 0.000 1.289 83 I HN 0.590 nan 8.210 nan 0.000 0.441 84 D N 5.327 125.733 120.400 0.010 0.000 2.398 84 D HA -0.080 4.562 4.640 0.004 0.000 0.250 84 D C 0.745 177.079 176.300 0.056 0.000 1.287 84 D CA 0.237 54.226 54.000 -0.018 0.000 0.992 84 D CB 0.107 40.858 40.800 -0.082 0.000 1.071 84 D HN 0.411 nan 8.370 nan 0.000 0.514 85 F N 4.003 123.943 119.950 -0.016 0.000 2.512 85 F HA 0.091 4.620 4.527 0.003 0.000 0.296 85 F C 1.558 177.428 175.800 0.116 0.000 1.110 85 F CA 0.659 58.712 58.000 0.089 0.000 1.446 85 F CB -0.272 38.837 39.000 0.183 0.000 1.092 85 F HN 0.332 nan 8.300 nan 0.000 0.554 86 N N 0.316 118.881 118.700 -0.225 0.000 2.061 86 N HA -0.214 4.528 4.740 0.004 0.000 0.193 86 N C 1.776 176.963 175.510 -0.538 0.000 1.030 86 N CA 1.208 53.926 53.050 -0.552 0.000 0.856 86 N CB -0.286 37.941 38.487 -0.433 0.000 1.023 86 N HN 0.358 nan 8.380 nan 0.000 0.424 87 A N 0.390 123.017 122.820 -0.323 0.000 2.238 87 A HA 0.069 4.391 4.320 0.004 0.000 0.208 87 A C 1.005 178.469 177.584 -0.200 0.000 1.177 87 A CA -0.045 51.839 52.037 -0.255 0.000 0.804 87 A CB -0.049 18.834 19.000 -0.195 0.000 0.823 87 A HN 0.290 nan 8.150 nan 0.000 0.482 88 S N -0.904 114.682 115.700 -0.189 0.000 2.603 88 S HA 0.238 4.710 4.470 0.004 0.000 0.268 88 S C 1.135 175.624 174.600 -0.185 0.000 1.317 88 S CA 0.304 58.394 58.200 -0.183 0.000 1.012 88 S CB 1.102 64.255 63.200 -0.078 0.000 0.926 88 S HN 0.254 nan 8.310 nan 0.000 0.539 89 S N 1.536 117.052 115.700 -0.308 0.000 2.447 89 S HA 0.049 4.521 4.470 0.004 0.000 0.233 89 S C 0.839 175.514 174.600 0.125 0.000 1.006 89 S CA 0.841 58.961 58.200 -0.133 0.000 0.957 89 S CB -0.511 62.611 63.200 -0.130 0.000 0.773 89 S HN 0.737 nan 8.310 nan 0.000 0.507 90 F N -0.186 119.886 119.950 0.203 0.000 2.743 90 F HA 0.311 4.841 4.527 0.005 0.000 0.297 90 F C 0.714 176.682 175.800 0.280 0.000 1.131 90 F CA -1.809 56.352 58.000 0.267 0.000 1.426 90 F CB -1.292 37.941 39.000 0.387 0.000 1.116 90 F HN 0.124 nan 8.300 nan 0.000 0.583 91 Y N 5.094 125.438 120.300 0.073 0.000 2.802 91 Y HA 0.088 4.640 4.550 0.005 0.000 0.333 91 Y C -2.256 173.629 175.900 -0.025 0.000 1.244 91 Y CA -2.753 55.168 58.100 -0.299 0.000 1.558 91 Y CB -0.020 38.086 38.460 -0.591 0.000 1.233 91 Y HN -0.133 nan 8.280 nan 0.000 0.547 92 P HA 0.216 nan 4.420 nan 0.000 0.276 92 P C -0.836 176.375 177.300 -0.149 0.000 1.235 92 P CA -0.190 62.806 63.100 -0.174 0.000 0.772 92 P CB 1.819 33.397 31.700 -0.203 0.000 0.871 93 K N 1.585 121.975 120.400 -0.016 0.000 2.830 93 K HA 0.225 4.547 4.320 0.004 0.000 0.250 93 K C 0.299 176.903 176.600 0.007 0.000 1.395 93 K CA 0.090 56.389 56.287 0.020 0.000 0.886 93 K CB -0.048 32.491 32.500 0.065 0.000 1.889 93 K HN 0.228 nan 8.250 nan 0.000 0.368 94 N N 2.349 121.061 118.700 0.020 0.000 2.527 94 N HA 0.137 4.879 4.740 0.004 0.000 0.236 94 N C -1.735 173.784 175.510 0.015 0.000 0.999 94 N CA 0.504 53.562 53.050 0.014 0.000 0.935 94 N CB 0.587 39.085 38.487 0.018 0.000 1.132 94 N HN 0.336 nan 8.380 nan 0.000 0.511 95 D N 2.050 122.453 120.400 0.004 0.000 3.378 95 D HA -0.090 4.552 4.640 0.004 0.000 0.203 95 D C 0.214 176.517 176.300 0.004 0.000 1.141 95 D CA 0.434 54.437 54.000 0.006 0.000 0.822 95 D CB -0.816 39.992 40.800 0.014 0.000 0.626 95 D HN 0.519 nan 8.370 nan 0.000 0.307 96 A N 3.210 126.022 122.820 -0.013 0.000 2.067 96 A HA -0.080 4.242 4.320 0.004 0.000 0.217 96 A C 1.960 179.544 177.584 -0.001 0.000 1.156 96 A CA 1.157 53.181 52.037 -0.020 0.000 0.683 96 A CB -0.072 18.895 19.000 -0.054 0.000 0.808 96 A HN 0.629 nan 8.150 nan 0.000 0.455 97 N N -0.396 118.304 118.700 -0.000 0.000 2.166 97 N HA -0.125 4.618 4.740 0.004 0.000 0.186 97 N C 1.375 176.890 175.510 0.008 0.000 1.019 97 N CA 1.200 54.252 53.050 0.004 0.000 0.856 97 N CB -0.095 38.393 38.487 0.001 0.000 0.993 97 N HN 0.289 nan 8.380 nan 0.000 0.426 98 L N 1.035 122.265 121.223 0.011 0.000 2.068 98 L HA 0.004 4.347 4.340 0.004 0.000 0.204 98 L C 2.393 179.270 176.870 0.012 0.000 1.076 98 L CA 1.188 56.032 54.840 0.008 0.000 0.753 98 L CB -0.932 41.137 42.059 0.017 0.000 0.910 98 L HN -0.011 nan 8.230 nan 0.000 0.439 99 S N -0.105 115.627 115.700 0.053 0.000 2.378 99 S HA -0.275 4.197 4.470 0.004 0.000 0.229 99 S C 1.935 176.589 174.600 0.089 0.000 1.052 99 S CA 1.964 60.234 58.200 0.117 0.000 1.084 99 S CB -0.678 62.610 63.200 0.146 0.000 0.950 99 S HN 0.335 nan 8.310 nan 0.000 0.440 100 L N 1.009 122.273 121.223 0.068 0.000 2.093 100 L HA 0.043 4.385 4.340 0.004 0.000 0.208 100 L C 2.344 179.240 176.870 0.043 0.000 1.085 100 L CA 1.495 56.384 54.840 0.082 0.000 0.755 100 L CB -0.649 41.444 42.059 0.056 0.000 0.904 100 L HN 0.285 nan 8.230 nan 0.000 0.435 101 A N -1.786 121.035 122.820 0.002 0.000 1.897 101 A HA -0.138 4.185 4.320 0.004 0.000 0.215 101 A C 2.267 179.810 177.584 -0.067 0.000 1.181 101 A CA 1.994 54.018 52.037 -0.021 0.000 0.620 101 A CB -1.002 17.984 19.000 -0.024 0.000 0.821 101 A HN 0.425 nan 8.150 nan 0.000 0.443 102 T N 0.417 114.891 114.554 -0.133 0.000 2.777 102 T HA -0.073 4.279 4.350 0.004 0.000 0.266 102 T C 1.810 176.305 174.700 -0.341 0.000 1.040 102 T CA 1.429 63.353 62.100 -0.294 0.000 1.141 102 T CB -0.395 68.170 68.868 -0.505 0.000 0.868 102 T HN 0.392 nan 8.240 nan 0.000 0.444 103 I N 0.945 121.392 120.570 -0.206 0.000 2.127 103 I HA -0.210 3.963 4.170 0.004 0.000 0.241 103 I C 2.595 178.786 176.117 0.124 0.000 1.075 103 I CA 1.588 62.929 61.300 0.069 0.000 1.334 103 I CB -0.400 37.739 38.000 0.231 0.000 1.040 103 I HN 0.312 nan 8.210 nan 0.000 0.405 104 E N 0.135 120.367 120.200 0.054 0.000 2.209 104 E HA -0.272 4.081 4.350 0.004 0.000 0.196 104 E C 2.111 178.717 176.600 0.009 0.000 0.993 104 E CA 1.311 57.736 56.400 0.042 0.000 0.819 104 E CB -0.076 29.639 29.700 0.025 0.000 0.745 104 E HN 0.490 nan 8.360 nan 0.000 0.477 105 M N -0.214 119.358 119.600 -0.046 0.000 2.394 105 M HA -0.063 4.420 4.480 0.004 0.000 0.266 105 M C 1.610 177.848 176.300 -0.104 0.000 1.098 105 M CA 1.204 56.461 55.300 -0.071 0.000 1.149 105 M CB 0.256 32.801 32.600 -0.091 0.000 1.369 105 M HN -0.021 nan 8.290 nan 0.000 0.450 106 T N -0.039 114.406 114.554 -0.183 0.000 2.809 106 T HA -0.019 4.333 4.350 0.004 0.000 0.260 106 T C 0.018 174.515 174.700 -0.338 0.000 1.039 106 T CA 0.938 62.847 62.100 -0.318 0.000 1.141 106 T CB -0.294 68.256 68.868 -0.530 0.000 0.869 106 T HN 0.282 nan 8.240 nan 0.000 0.437 107 Y N 1.317 121.623 120.300 0.010 0.000 2.403 107 Y HA 0.356 4.907 4.550 0.003 0.000 0.323 107 Y C 1.788 177.681 175.900 -0.013 0.000 1.226 107 Y CA -0.913 57.191 58.100 0.008 0.000 1.235 107 Y CB 0.803 39.262 38.460 -0.002 0.000 1.248 107 Y HN -0.056 nan 8.280 nan 0.000 0.489 108 Q N 0.600 120.494 119.800 0.156 0.000 2.165 108 Q HA -0.026 4.316 4.340 0.004 0.000 0.197 108 Q C 0.038 176.063 176.000 0.042 0.000 0.952 108 Q CA 1.002 56.845 55.803 0.067 0.000 0.848 108 Q CB 0.276 29.041 28.738 0.045 0.000 0.931 108 Q HN 0.529 nan 8.270 nan 0.000 0.470 109 N N 0.215 118.947 118.700 0.054 0.000 2.785 109 N HA 0.147 4.889 4.740 0.004 0.000 0.224 109 N C -2.939 172.587 175.510 0.027 0.000 1.448 109 N CA -1.472 51.573 53.050 -0.009 0.000 0.748 109 N CB 1.042 39.478 38.487 -0.085 0.000 1.385 109 N HN -0.104 nan 8.380 nan 0.000 0.538 110 P HA 0.239 nan 4.420 nan 0.000 0.274 110 P C -0.555 176.639 177.300 -0.178 0.000 1.237 110 P CA -0.404 62.551 63.100 -0.241 0.000 0.793 110 P CB 1.316 32.744 31.700 -0.452 0.000 0.977 111 M N 1.607 120.977 119.600 -0.383 0.000 2.433 111 M HA 0.455 4.937 4.480 0.004 0.000 0.290 111 M C -1.694 174.313 176.300 -0.490 0.000 1.173 111 M CA -0.874 54.197 55.300 -0.382 0.000 0.905 111 M CB 1.547 33.830 32.600 -0.529 0.000 1.692 111 M HN 0.001 nan 8.290 nan 0.000 0.462 112 F N 3.582 123.490 119.950 -0.070 0.000 2.411 112 F HA 0.346 4.875 4.527 0.004 0.000 0.350 112 F C -0.654 175.239 175.800 0.154 0.000 1.114 112 F CA 0.048 58.029 58.000 -0.031 0.000 1.135 112 F CB 0.724 39.692 39.000 -0.054 0.000 1.120 112 F HN 0.524 nan 8.300 nan 0.000 0.495 113 W N 6.368 127.735 121.300 0.112 0.000 2.363 113 W HA 0.302 4.965 4.660 0.004 0.000 0.314 113 W C -1.253 175.267 176.519 0.001 0.000 0.994 113 W CA -1.336 56.032 57.345 0.038 0.000 1.449 113 W CB -0.020 29.398 29.460 -0.069 0.000 1.248 113 W HN 0.556 nan 8.180 nan 0.000 0.409 114 H N 3.098 122.343 119.070 0.291 0.000 2.499 114 H HA 0.721 5.279 4.556 0.004 0.000 0.340 114 H C -1.378 173.950 175.328 -0.000 0.000 1.148 114 H CA -0.491 55.611 56.048 0.091 0.000 1.215 114 H CB 1.929 31.762 29.762 0.118 0.000 1.529 114 H HN -0.005 nan 8.280 nan 0.000 0.510 115 V N 5.064 124.336 119.914 -1.069 0.000 2.488 115 V HA 0.617 4.739 4.120 0.004 0.000 0.293 115 V C 0.399 176.039 176.094 -0.757 0.000 1.027 115 V CA 0.311 62.227 62.300 -0.639 0.000 0.862 115 V CB 0.690 32.263 31.823 -0.416 0.000 1.008 115 V HN 1.267 nan 8.190 nan 0.000 0.428 116 G N 5.008 113.434 108.800 -0.623 0.000 2.384 116 G HA2 -0.096 3.866 3.960 0.004 0.000 0.204 116 G HA3 -0.096 3.866 3.960 0.004 0.000 0.204 116 G C -0.575 174.249 174.900 -0.126 0.000 1.237 116 G CA -0.878 43.868 45.100 -0.590 0.000 1.060 116 G HN 0.591 nan 8.290 nan 0.000 0.514 117 K N 0.158 120.701 120.400 0.238 0.000 2.448 117 K HA 0.263 4.585 4.320 0.004 0.000 0.278 117 K C 0.347 177.126 176.600 0.299 0.000 1.009 117 K CA 0.132 56.609 56.287 0.317 0.000 0.995 117 K CB 0.649 33.325 32.500 0.294 0.000 0.917 117 K HN 0.360 nan 8.250 nan 0.000 0.481 118 I N 3.729 124.405 120.570 0.177 0.000 2.329 118 I HA -0.011 4.162 4.170 0.004 0.000 0.295 118 I C 1.012 177.158 176.117 0.048 0.000 1.109 118 I CA 0.296 61.612 61.300 0.026 0.000 1.297 118 I CB 0.261 38.234 38.000 -0.045 0.000 1.433 118 I HN 0.628 nan 8.210 nan 0.000 0.509 119 E N 4.232 124.473 120.200 0.067 0.000 2.479 119 E HA -0.003 4.350 4.350 0.004 0.000 0.193 119 E C 0.159 176.790 176.600 0.052 0.000 1.049 119 E CA 0.079 56.525 56.400 0.077 0.000 0.870 119 E CB 0.249 30.010 29.700 0.102 0.000 0.944 119 E HN 0.680 nan 8.360 nan 0.000 0.492 120 N N -0.715 117.998 118.700 0.022 0.000 2.610 120 N HA 0.032 4.774 4.740 0.004 0.000 0.264 120 N C 0.103 175.593 175.510 -0.032 0.000 1.348 120 N CA -0.321 52.732 53.050 0.005 0.000 0.819 120 N CB 1.549 40.048 38.487 0.020 0.000 1.521 120 N HN -0.302 nan 8.380 nan 0.000 0.497 121 E N 0.633 120.817 120.200 -0.027 0.000 2.208 121 E HA 0.137 4.490 4.350 0.004 0.000 0.193 121 E C 1.711 178.272 176.600 -0.064 0.000 0.988 121 E CA 1.597 57.975 56.400 -0.037 0.000 0.828 121 E CB -0.651 29.037 29.700 -0.020 0.000 0.763 121 E HN 0.788 nan 8.360 nan 0.000 0.478 122 G N 0.741 109.496 108.800 -0.076 0.000 2.459 122 G HA2 -0.274 3.688 3.960 0.004 0.000 0.217 122 G HA3 -0.274 3.688 3.960 0.004 0.000 0.217 122 G C 1.472 176.266 174.900 -0.176 0.000 1.183 122 G CA 1.021 46.054 45.100 -0.112 0.000 0.776 122 G HN 0.335 nan 8.290 nan 0.000 0.552 123 L N 0.721 121.810 121.223 -0.223 0.000 2.109 123 L HA 0.160 4.503 4.340 0.004 0.000 0.207 123 L C 2.644 179.374 176.870 -0.233 0.000 1.086 123 L CA 2.322 56.991 54.840 -0.285 0.000 0.760 123 L CB -0.563 41.312 42.059 -0.307 0.000 0.910 123 L HN 0.276 nan 8.230 nan 0.000 0.437 124 K N -1.129 119.176 120.400 -0.159 0.000 2.020 124 K HA -0.219 4.103 4.320 0.004 0.000 0.212 124 K C 1.923 178.453 176.600 -0.117 0.000 1.050 124 K CA 2.218 58.435 56.287 -0.117 0.000 0.929 124 K CB -0.373 32.087 32.500 -0.065 0.000 0.714 124 K HN 0.364 nan 8.250 nan 0.000 0.443 125 T N 1.261 115.751 114.554 -0.108 0.000 2.759 125 T HA -0.125 4.227 4.350 0.004 0.000 0.269 125 T C 1.752 176.382 174.700 -0.117 0.000 1.042 125 T CA 1.446 63.493 62.100 -0.089 0.000 1.140 125 T CB -0.076 68.749 68.868 -0.070 0.000 0.864 125 T HN 0.232 nan 8.240 nan 0.000 0.455 126 I N 0.107 120.558 120.570 -0.198 0.000 2.480 126 I HA 0.004 4.176 4.170 0.004 0.000 0.251 126 I C 1.942 177.855 176.117 -0.340 0.000 1.124 126 I CA 0.834 61.957 61.300 -0.296 0.000 1.444 126 I CB -0.102 37.604 38.000 -0.490 0.000 1.098 126 I HN 0.208 nan 8.210 nan 0.000 0.428 127 L N -0.243 120.797 121.223 -0.304 0.000 2.291 127 L HA -0.153 4.189 4.340 0.004 0.000 0.214 127 L C 2.056 178.893 176.870 -0.055 0.000 1.120 127 L CA 0.505 55.233 54.840 -0.187 0.000 0.799 127 L CB -0.227 41.743 42.059 -0.148 0.000 0.925 127 L HN 0.240 nan 8.230 nan 0.000 0.446 128 L N -0.522 120.666 121.223 -0.058 0.000 2.554 128 L HA 0.041 4.383 4.340 0.004 0.000 0.226 128 L C 1.841 178.711 176.870 -0.000 0.000 1.137 128 L CA 0.525 55.356 54.840 -0.015 0.000 0.863 128 L CB -0.758 41.290 42.059 -0.019 0.000 0.985 128 L HN 0.275 nan 8.230 nan 0.000 0.451 129 S N -1.154 114.541 115.700 -0.009 0.000 2.650 129 S HA -0.018 4.454 4.470 0.004 0.000 0.251 129 S C 1.236 175.870 174.600 0.056 0.000 1.325 129 S CA -0.156 58.058 58.200 0.024 0.000 0.967 129 S CB 0.443 63.666 63.200 0.037 0.000 1.000 129 S HN 0.078 nan 8.310 nan 0.000 0.584 130 K N -0.269 120.171 120.400 0.066 0.000 2.374 130 K HA 0.360 4.682 4.320 0.004 0.000 0.196 130 K C 0.179 176.832 176.600 0.088 0.000 1.023 130 K CA -0.112 56.215 56.287 0.066 0.000 1.103 130 K CB -0.373 32.153 32.500 0.043 0.000 0.848 130 K HN 0.619 nan 8.250 nan 0.000 0.528 131 I N 3.625 124.275 120.570 0.133 0.000 2.752 131 I HA -0.048 4.125 4.170 0.004 0.000 0.289 131 I C -1.995 174.219 176.117 0.162 0.000 1.197 131 I CA -1.528 59.857 61.300 0.142 0.000 1.432 131 I CB -0.124 38.004 38.000 0.214 0.000 1.359 131 I HN -0.173 nan 8.210 nan 0.000 0.571 132 P HA -0.057 nan 4.420 nan 0.000 0.264 132 P C -0.541 176.848 177.300 0.148 0.000 1.173 132 P CA 0.367 63.543 63.100 0.125 0.000 0.761 132 P CB 0.446 32.250 31.700 0.173 0.000 0.794 133 S N 2.083 117.883 115.700 0.168 0.000 2.732 133 S HA 0.737 5.209 4.470 0.004 0.000 0.293 133 S C -1.235 173.524 174.600 0.264 0.000 1.159 133 S CA -0.735 57.604 58.200 0.231 0.000 0.847 133 S CB 1.585 64.944 63.200 0.264 0.000 1.169 133 S HN 0.387 nan 8.310 nan 0.000 0.501 134 F N 1.122 121.121 119.950 0.083 0.000 3.167 134 F HA 0.396 4.925 4.527 0.003 0.000 0.389 134 F C -1.620 174.332 175.800 0.252 0.000 1.233 134 F CA -0.949 57.065 58.000 0.022 0.000 1.238 134 F CB 0.432 39.220 39.000 -0.354 0.000 1.971 134 F HN 0.451 nan 8.300 nan 0.000 0.651 135 L N 3.748 125.170 121.223 0.332 0.000 2.260 135 L HA 0.213 4.555 4.340 0.004 0.000 0.289 135 L C -1.097 175.993 176.870 0.367 0.000 1.057 135 L CA -0.494 54.533 54.840 0.310 0.000 0.811 135 L CB 0.492 42.684 42.059 0.222 0.000 1.184 135 L HN 0.452 nan 8.230 nan 0.000 0.429 136 W N 6.135 127.381 121.300 -0.091 0.000 2.309 136 W HA 0.585 5.248 4.660 0.005 0.000 0.332 136 W C -0.479 175.886 176.519 -0.257 0.000 0.962 136 W CA -0.680 56.569 57.345 -0.160 0.000 1.497 136 W CB 0.147 29.529 29.460 -0.131 0.000 1.308 136 W HN 0.296 nan 8.180 nan 0.000 0.384 137 L N 1.375 122.571 121.223 -0.044 0.000 2.286 137 L HA 0.537 4.880 4.340 0.004 0.000 0.265 137 L C 0.548 177.289 176.870 -0.214 0.000 1.012 137 L CA -0.971 53.770 54.840 -0.164 0.000 0.818 137 L CB 1.322 43.395 42.059 0.024 0.000 1.337 137 L HN 0.000 nan 8.230 nan 0.000 0.438 138 F N -0.605 119.388 119.950 0.071 0.000 2.749 138 F HA 0.318 4.847 4.527 0.004 0.000 0.300 138 F C 0.510 176.338 175.800 0.046 0.000 1.103 138 F CA -0.138 57.883 58.000 0.035 0.000 1.342 138 F CB 0.293 39.296 39.000 0.005 0.000 1.098 138 F HN 0.380 nan 8.300 nan 0.000 0.586 139 E N 0.250 120.562 120.200 0.187 0.000 2.321 139 E HA 0.121 4.473 4.350 0.004 0.000 0.281 139 E C -0.814 175.845 176.600 0.098 0.000 0.910 139 E CA -0.471 56.011 56.400 0.137 0.000 0.770 139 E CB 1.402 31.183 29.700 0.136 0.000 1.225 139 E HN 0.278 nan 8.360 nan 0.000 0.417 140 E N 5.123 125.373 120.200 0.082 0.000 1.858 140 E HA 0.005 4.358 4.350 0.004 0.000 0.278 140 E C 0.982 177.618 176.600 0.061 0.000 1.172 140 E CA -0.104 56.338 56.400 0.069 0.000 1.127 140 E CB 0.145 29.883 29.700 0.062 0.000 1.084 140 E HN 0.479 nan 8.360 nan 0.000 0.455 141 L N 2.000 123.261 121.223 0.062 0.000 2.171 141 L HA -0.222 4.120 4.340 0.004 0.000 0.216 141 L C 0.395 177.293 176.870 0.047 0.000 1.084 141 L CA 2.113 56.983 54.840 0.050 0.000 0.771 141 L CB -0.268 41.821 42.059 0.049 0.000 0.890 141 L HN 0.603 nan 8.230 nan 0.000 0.437 142 K N -2.288 118.145 120.400 0.055 0.000 2.587 142 K HA 0.192 4.515 4.320 0.004 0.000 0.276 142 K C 0.645 177.278 176.600 0.056 0.000 0.956 142 K CA -0.246 56.073 56.287 0.053 0.000 0.857 142 K CB 0.911 33.446 32.500 0.060 0.000 1.431 142 K HN 0.011 nan 8.250 nan 0.000 0.420 143 E N 0.647 120.877 120.200 0.049 0.000 2.048 143 E HA -0.185 4.168 4.350 0.004 0.000 0.202 143 E C -0.368 176.265 176.600 0.055 0.000 1.021 143 E CA 1.668 58.096 56.400 0.046 0.000 0.825 143 E CB -0.085 29.638 29.700 0.039 0.000 0.756 143 E HN 0.472 nan 8.360 nan 0.000 0.454 144 D N 0.807 121.246 120.400 0.065 0.000 2.508 144 D HA 0.098 4.740 4.640 0.004 0.000 0.224 144 D C -0.458 175.906 176.300 0.105 0.000 1.171 144 D CA 0.102 54.151 54.000 0.082 0.000 1.006 144 D CB -0.198 40.654 40.800 0.086 0.000 1.073 144 D HN 0.206 nan 8.370 nan 0.000 0.513 145 C N 0.191 119.546 119.300 0.092 0.000 3.285 145 C HA 0.742 5.205 4.460 0.004 0.000 0.320 145 C C -0.977 174.044 174.990 0.052 0.000 1.411 145 C CA -1.150 57.925 59.018 0.095 0.000 1.429 145 C CB 0.884 28.679 27.740 0.092 0.000 1.812 145 C HN 0.293 nan 8.230 nan 0.000 0.454 146 L N 2.069 123.288 121.223 -0.006 0.000 2.294 146 L HA 0.584 4.926 4.340 0.004 0.000 0.283 146 L C -0.385 176.451 176.870 -0.058 0.000 1.015 146 L CA -0.883 53.898 54.840 -0.097 0.000 0.831 146 L CB 0.672 42.491 42.059 -0.401 0.000 1.217 146 L HN 0.771 nan 8.230 nan 0.000 0.420 147 L N 5.965 127.192 121.223 0.007 0.000 2.349 147 L HA 0.383 4.725 4.340 0.004 0.000 0.275 147 L C -0.678 176.230 176.870 0.063 0.000 1.115 147 L CA -0.319 54.550 54.840 0.047 0.000 0.820 147 L CB 1.095 43.199 42.059 0.075 0.000 1.135 147 L HN 0.553 nan 8.230 nan 0.000 0.445 148 L N 4.193 125.485 121.223 0.114 0.000 2.410 148 L HA 0.378 4.720 4.340 0.004 0.000 0.270 148 L C -0.123 176.908 176.870 0.267 0.000 0.983 148 L CA -0.692 54.246 54.840 0.163 0.000 0.822 148 L CB 2.198 44.350 42.059 0.156 0.000 1.285 148 L HN 0.473 nan 8.230 nan 0.000 0.409 149 K N 2.466 122.938 120.400 0.120 0.000 2.395 149 K HA -0.040 4.283 4.320 0.004 0.000 0.283 149 K C 0.911 177.469 176.600 -0.070 0.000 1.068 149 K CA 0.214 56.531 56.287 0.051 0.000 1.039 149 K CB 0.788 33.298 32.500 0.017 0.000 0.924 149 K HN 0.609 nan 8.250 nan 0.000 0.468 150 E N 2.502 122.500 120.200 -0.337 0.000 2.051 150 E HA -0.204 4.148 4.350 0.004 0.000 0.192 150 E C 0.356 176.533 176.600 -0.704 0.000 0.991 150 E CA 1.465 57.248 56.400 -1.029 0.000 0.799 150 E CB 0.130 28.935 29.700 -1.491 0.000 0.748 150 E HN 0.628 nan 8.360 nan 0.000 0.449 151 H N -0.086 118.854 119.070 -0.216 0.000 2.524 151 H HA 0.121 4.679 4.556 0.004 0.000 0.280 151 H C -0.458 174.830 175.328 -0.067 0.000 1.018 151 H CA -0.024 55.946 56.048 -0.130 0.000 1.165 151 H CB 0.087 29.790 29.762 -0.098 0.000 1.411 151 H HN 0.028 nan 8.280 nan 0.000 0.569 152 D N 0.699 121.096 120.400 -0.006 0.000 2.417 152 D HA -0.065 4.577 4.640 0.004 0.000 0.250 152 D C 1.279 177.599 176.300 0.034 0.000 1.166 152 D CA 0.193 54.202 54.000 0.015 0.000 0.881 152 D CB 1.027 41.798 40.800 -0.047 0.000 1.164 152 D HN 0.323 nan 8.370 nan 0.000 0.467 153 S N 3.313 119.077 115.700 0.106 0.000 2.474 153 S HA -0.097 4.375 4.470 0.004 0.000 0.235 153 S C 1.669 176.365 174.600 0.160 0.000 0.997 153 S CA 0.436 58.718 58.200 0.138 0.000 0.949 153 S CB -0.136 63.180 63.200 0.193 0.000 0.766 153 S HN 0.604 nan 8.310 nan 0.000 0.517 154 L N 0.581 121.877 121.223 0.122 0.000 2.769 154 L HA 0.353 4.696 4.340 0.004 0.000 0.240 154 L C 1.767 178.629 176.870 -0.012 0.000 1.163 154 L CA -0.148 54.779 54.840 0.146 0.000 0.962 154 L CB -0.124 41.918 42.059 -0.029 0.000 1.258 154 L HN 0.224 nan 8.230 nan 0.000 0.513 155 L N 0.823 122.006 121.223 -0.066 0.000 1.991 155 L HA -0.293 4.049 4.340 0.004 0.000 0.221 155 L C 1.952 178.770 176.870 -0.087 0.000 1.079 155 L CA 2.186 56.968 54.840 -0.097 0.000 0.778 155 L CB -0.433 41.597 42.059 -0.048 0.000 0.893 155 L HN 0.251 nan 8.230 nan 0.000 0.437 156 D N -1.498 118.837 120.400 -0.108 0.000 2.133 156 D HA -0.238 4.404 4.640 0.004 0.000 0.195 156 D C 2.106 178.303 176.300 -0.171 0.000 0.997 156 D CA 1.937 55.850 54.000 -0.145 0.000 0.840 156 D CB -0.430 40.134 40.800 -0.393 0.000 0.947 156 D HN 0.506 nan 8.370 nan 0.000 0.452 157 Y N 1.197 121.453 120.300 -0.074 0.000 2.224 157 Y HA -0.085 4.467 4.550 0.004 0.000 0.289 157 Y C 2.272 178.159 175.900 -0.021 0.000 1.146 157 Y CA 0.930 59.001 58.100 -0.048 0.000 1.182 157 Y CB -0.278 38.144 38.460 -0.063 0.000 0.983 157 Y HN -0.023 nan 8.280 nan 0.000 0.524 158 K N 0.037 120.447 120.400 0.017 0.000 2.217 158 K HA -0.069 4.253 4.320 0.004 0.000 0.202 158 K C 1.878 178.541 176.600 0.105 0.000 1.051 158 K CA 0.971 57.236 56.287 -0.036 0.000 0.952 158 K CB -0.305 31.825 32.500 -0.616 0.000 0.736 158 K HN 0.313 nan 8.250 nan 0.000 0.453 159 L N 1.085 122.304 121.223 -0.006 0.000 1.994 159 L HA -0.209 4.133 4.340 0.004 0.000 0.208 159 L C 2.362 179.425 176.870 0.322 0.000 1.071 159 L CA 1.254 56.044 54.840 -0.085 0.000 0.745 159 L CB -0.694 40.840 42.059 -0.874 0.000 0.892 159 L HN 0.143 nan 8.230 nan 0.000 0.431 160 L N -0.617 120.763 121.223 0.262 0.000 1.978 160 L HA -0.334 4.008 4.340 0.004 0.000 0.218 160 L C 2.740 179.925 176.870 0.524 0.000 1.075 160 L CA 1.744 56.802 54.840 0.363 0.000 0.767 160 L CB -0.819 41.346 42.059 0.177 0.000 0.890 160 L HN 0.405 nan 8.230 nan 0.000 0.434 161 Q N 0.145 120.191 119.800 0.410 0.000 2.077 161 Q HA -0.239 4.103 4.340 0.004 0.000 0.206 161 Q C 2.414 178.652 176.000 0.396 0.000 0.989 161 Q CA 1.771 57.806 55.803 0.386 0.000 0.853 161 Q CB -0.107 28.877 28.738 0.410 0.000 0.907 161 Q HN 0.498 nan 8.270 nan 0.000 0.418 162 L N -0.419 121.064 121.223 0.434 0.000 2.046 162 L HA -0.179 4.163 4.340 0.004 0.000 0.208 162 L C 2.365 179.643 176.870 0.680 0.000 1.077 162 L CA 1.139 56.199 54.840 0.366 0.000 0.747 162 L CB -0.512 41.630 42.059 0.137 0.000 0.896 162 L HN 0.322 nan 8.230 nan 0.000 0.432 163 F N 1.156 121.595 119.950 0.815 0.000 2.075 163 F HA -0.247 4.283 4.527 0.004 0.000 0.297 163 F C 2.522 178.732 175.800 0.683 0.000 1.113 163 F CA 1.684 60.226 58.000 0.903 0.000 1.218 163 F CB -0.167 39.353 39.000 0.865 0.000 0.984 163 F HN -0.149 nan 8.300 nan 0.000 0.472 164 K N 0.115 120.931 120.400 0.693 0.000 2.074 164 K HA -0.236 4.086 4.320 0.004 0.000 0.209 164 K C 1.976 178.715 176.600 0.232 0.000 1.048 164 K CA 1.887 58.434 56.287 0.434 0.000 0.926 164 K CB -0.789 31.970 32.500 0.432 0.000 0.713 164 K HN 0.354 nan 8.250 nan 0.000 0.444 165 L N 0.775 122.147 121.223 0.247 0.000 1.989 165 L HA -0.177 4.166 4.340 0.004 0.000 0.211 165 L C 2.113 179.071 176.870 0.146 0.000 1.071 165 L CA 1.599 56.531 54.840 0.153 0.000 0.749 165 L CB -0.714 41.403 42.059 0.097 0.000 0.890 165 L HN 0.105 nan 8.230 nan 0.000 0.431 166 F N 0.759 120.770 119.950 0.101 0.000 2.069 166 F HA -0.250 4.278 4.527 0.003 0.000 0.298 166 F C 2.554 178.308 175.800 -0.077 0.000 1.113 166 F CA 2.262 60.294 58.000 0.052 0.000 1.214 166 F CB -0.509 38.608 39.000 0.195 0.000 0.978 166 F HN 0.391 nan 8.300 nan 0.000 0.474 167 E N 0.063 120.109 120.200 -0.257 0.000 2.058 167 E HA -0.279 4.073 4.350 0.004 0.000 0.194 167 E C 2.148 178.724 176.600 -0.041 0.000 0.997 167 E CA 1.530 57.795 56.400 -0.225 0.000 0.801 167 E CB -0.369 29.247 29.700 -0.140 0.000 0.746 167 E HN 0.483 nan 8.360 nan 0.000 0.450 168 N N -0.063 118.634 118.700 -0.005 0.000 2.120 168 N HA -0.173 4.569 4.740 0.004 0.000 0.188 168 N C 1.771 177.265 175.510 -0.025 0.000 1.024 168 N CA 1.226 54.297 53.050 0.034 0.000 0.852 168 N CB -0.146 38.369 38.487 0.047 0.000 1.003 168 N HN 0.212 nan 8.380 nan 0.000 0.424 169 A N 1.381 124.132 122.820 -0.116 0.000 1.898 169 A HA -0.104 4.218 4.320 0.004 0.000 0.216 169 A C 2.262 179.700 177.584 -0.244 0.000 1.181 169 A CA 0.892 52.844 52.037 -0.142 0.000 0.620 169 A CB -0.708 18.216 19.000 -0.127 0.000 0.819 169 A HN 0.285 nan 8.150 nan 0.000 0.442 170 L N -1.694 119.256 121.223 -0.455 0.000 2.046 170 L HA -0.056 4.286 4.340 0.004 0.000 0.208 170 L C 2.136 178.713 176.870 -0.489 0.000 1.077 170 L CA 2.040 56.539 54.840 -0.568 0.000 0.747 170 L CB -0.557 40.967 42.059 -0.892 0.000 0.896 170 L HN 0.324 nan 8.230 nan 0.000 0.432 171 F N -0.684 119.055 119.950 -0.352 0.000 2.293 171 F HA -0.064 4.465 4.527 0.003 0.000 0.297 171 F C 2.502 178.140 175.800 -0.270 0.000 1.089 171 F CA 1.170 58.915 58.000 -0.425 0.000 1.377 171 F CB -0.380 38.433 39.000 -0.311 0.000 1.051 171 F HN 0.022 nan 8.300 nan 0.000 0.511 172 S N -0.368 115.360 115.700 0.046 0.000 2.399 172 S HA -0.178 4.295 4.470 0.004 0.000 0.231 172 S C 2.184 176.790 174.600 0.009 0.000 1.022 172 S CA 1.319 59.552 58.200 0.055 0.000 0.983 172 S CB -0.422 62.796 63.200 0.029 0.000 0.803 172 S HN 0.327 nan 8.310 nan 0.000 0.480 173 V N 1.127 120.995 119.914 -0.076 0.000 2.825 173 V HA 0.151 4.274 4.120 0.004 0.000 0.246 173 V C 1.844 177.879 176.094 -0.099 0.000 1.068 173 V CA 0.813 63.064 62.300 -0.082 0.000 1.088 173 V CB -0.158 31.601 31.823 -0.107 0.000 0.733 173 V HN 0.435 nan 8.190 nan 0.000 0.468 174 L N -0.081 121.016 121.223 -0.210 0.000 2.131 174 L HA -0.044 4.298 4.340 0.004 0.000 0.210 174 L C 1.960 178.810 176.870 -0.034 0.000 1.092 174 L CA 2.134 56.831 54.840 -0.238 0.000 0.759 174 L CB -0.626 41.119 42.059 -0.523 0.000 0.903 174 L HN 0.449 nan 8.230 nan 0.000 0.435 175 Y N -0.150 120.165 120.300 0.025 0.000 2.468 175 Y HA 0.225 4.776 4.550 0.003 0.000 0.268 175 Y C 1.399 177.310 175.900 0.019 0.000 1.177 175 Y CA -0.368 57.757 58.100 0.043 0.000 1.265 175 Y CB -1.010 37.499 38.460 0.082 0.000 1.103 175 Y HN 0.428 nan 8.280 nan 0.000 0.522 176 N N 0.571 119.350 118.700 0.132 0.000 2.741 176 N HA -0.255 4.487 4.740 0.004 0.000 0.250 176 N C 0.490 176.039 175.510 0.065 0.000 1.115 176 N CA 1.100 54.193 53.050 0.072 0.000 0.724 176 N CB -0.986 37.538 38.487 0.061 0.000 1.090 176 N HN 0.409 nan 8.380 nan 0.000 0.558 177 K N -1.135 119.314 120.400 0.083 0.000 2.418 177 K HA 0.193 4.515 4.320 0.004 0.000 0.195 177 K C 0.039 176.662 176.600 0.037 0.000 1.035 177 K CA 0.649 56.974 56.287 0.064 0.000 1.003 177 K CB 0.817 33.370 32.500 0.088 0.000 0.793 177 K HN 0.104 nan 8.250 nan 0.000 0.494 178 V N 0.519 120.449 119.914 0.026 0.000 3.048 178 V HA 0.114 4.236 4.120 0.004 0.000 0.303 178 V C -0.948 175.144 176.094 -0.002 0.000 1.214 178 V CA -0.879 61.427 62.300 0.009 0.000 0.984 178 V CB 2.428 34.253 31.823 0.004 0.000 1.054 178 V HN -0.076 nan 8.190 nan 0.000 0.430 179 T N 5.313 119.863 114.554 -0.007 0.000 2.753 179 T HA 0.511 4.864 4.350 0.004 0.000 0.297 179 T C -0.310 174.378 174.700 -0.020 0.000 0.981 179 T CA 0.004 62.096 62.100 -0.012 0.000 0.956 179 T CB 0.486 69.349 68.868 -0.009 0.000 0.936 179 T HN 0.420 nan 8.240 nan 0.000 0.463 180 L N 0.000 121.206 121.223 -0.028 0.000 2.949 180 L HA 0.000 4.342 4.340 0.004 0.000 0.249 180 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 180 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502