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_A 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 1.406 121.828 120.400 0.037 0.000 2.203 2 K HA 0.515 4.845 4.320 0.016 0.000 0.251 2 K C -0.221 176.439 176.600 0.100 0.000 0.944 2 K CA -0.447 55.886 56.287 0.076 0.000 0.829 2 K CB 1.954 34.520 32.500 0.108 0.000 1.125 2 K HN 0.034 nan 8.250 nan 0.000 0.430 3 N N 2.501 121.278 118.700 0.129 0.000 2.458 3 N HA -0.087 4.663 4.740 0.016 0.000 0.258 3 N C 0.635 176.271 175.510 0.209 0.000 1.219 3 N CA 0.101 53.256 53.050 0.174 0.000 0.902 3 N CB 0.242 38.849 38.487 0.199 0.000 1.076 3 N HN 0.634 nan 8.380 nan 0.000 0.455 4 F N 4.044 124.007 119.950 0.022 0.000 2.126 4 F HA -0.192 4.345 4.527 0.015 0.000 0.299 4 F C 0.969 176.762 175.800 -0.013 0.000 1.096 4 F CA 1.566 59.532 58.000 -0.057 0.000 1.255 4 F CB -0.269 38.534 39.000 -0.328 0.000 0.997 4 F HN 0.674 nan 8.300 nan 0.000 0.479 5 Y N 0.293 120.680 120.300 0.145 0.000 2.263 5 Y HA -0.163 4.397 4.550 0.017 0.000 0.292 5 Y C 2.323 178.201 175.900 -0.036 0.000 1.130 5 Y CA 1.174 59.289 58.100 0.024 0.000 1.179 5 Y CB -0.533 38.005 38.460 0.131 0.000 0.998 5 Y HN 0.043 nan 8.280 nan 0.000 0.532 6 D N -0.991 119.505 120.400 0.160 0.000 2.123 6 D HA -0.182 4.468 4.640 0.016 0.000 0.200 6 D C 1.726 178.038 176.300 0.019 0.000 0.976 6 D CA 0.904 54.952 54.000 0.080 0.000 0.831 6 D CB -0.769 40.091 40.800 0.101 0.000 0.974 6 D HN 0.417 nan 8.370 nan 0.000 0.469 7 W N 2.002 123.232 121.300 -0.116 0.000 2.311 7 W HA -0.212 4.457 4.660 0.016 0.000 0.326 7 W C 2.223 178.636 176.519 -0.177 0.000 1.239 7 W CA 1.468 58.728 57.345 -0.141 0.000 1.258 7 W CB -0.800 28.551 29.460 -0.182 0.000 1.165 7 W HN -0.029 nan 8.180 nan 0.000 0.466 8 I N 1.181 121.427 120.570 -0.539 0.000 2.194 8 I HA -0.371 3.808 4.170 0.016 0.000 0.246 8 I C 2.491 178.294 176.117 -0.523 0.000 1.093 8 I CA 2.163 62.952 61.300 -0.853 0.000 1.355 8 I CB -0.469 37.135 38.000 -0.661 0.000 1.046 8 I HN 0.012 nan 8.210 nan 0.000 0.413 9 K N 0.560 120.782 120.400 -0.297 0.000 1.987 9 K HA -0.255 4.074 4.320 0.016 0.000 0.216 9 K C 1.994 178.473 176.600 -0.202 0.000 1.051 9 K CA 2.413 58.594 56.287 -0.177 0.000 0.942 9 K CB -0.267 32.182 32.500 -0.086 0.000 0.722 9 K HN 0.436 nan 8.250 nan 0.000 0.444 10 E N -0.113 119.955 120.200 -0.219 0.000 2.065 10 E HA -0.257 4.103 4.350 0.016 0.000 0.201 10 E C 1.936 178.377 176.600 -0.266 0.000 1.016 10 E CA 1.665 57.945 56.400 -0.201 0.000 0.818 10 E CB -0.302 29.301 29.700 -0.162 0.000 0.749 10 E HN 0.254 nan 8.360 nan 0.000 0.453 11 F N 1.504 121.084 119.950 -0.618 0.000 2.091 11 F HA -0.262 4.274 4.527 0.015 0.000 0.299 11 F C 2.089 177.661 175.800 -0.380 0.000 1.103 11 F CA 1.225 58.853 58.000 -0.619 0.000 1.228 11 F CB -0.007 38.279 39.000 -1.190 0.000 0.984 11 F HN -0.027 nan 8.300 nan 0.000 0.477 12 I N 0.368 120.857 120.570 -0.136 0.000 2.264 12 I HA -0.295 3.884 4.170 0.016 0.000 0.248 12 I C 2.558 178.588 176.117 -0.145 0.000 1.111 12 I CA 1.439 62.688 61.300 -0.084 0.000 1.382 12 I CB -1.392 36.571 38.000 -0.061 0.000 1.060 12 I HN 0.251 nan 8.210 nan 0.000 0.418 13 R N 0.900 121.303 120.500 -0.162 0.000 2.062 13 R HA -0.162 4.187 4.340 0.016 0.000 0.229 13 R C 1.826 178.033 176.300 -0.155 0.000 1.128 13 R CA 1.743 57.764 56.100 -0.132 0.000 0.960 13 R CB -0.072 30.165 30.300 -0.106 0.000 0.855 13 R HN 0.320 nan 8.270 nan 0.000 0.432 14 D N 0.331 120.594 120.400 -0.228 0.000 2.123 14 D HA -0.226 4.424 4.640 0.016 0.000 0.196 14 D C 1.837 178.007 176.300 -0.216 0.000 0.992 14 D CA 1.067 54.929 54.000 -0.231 0.000 0.833 14 D CB -0.379 40.222 40.800 -0.332 0.000 0.954 14 D HN 0.343 nan 8.370 nan 0.000 0.455 15 Q N 0.369 119.963 119.800 -0.344 0.000 2.002 15 Q HA -0.143 4.206 4.340 0.016 0.000 0.204 15 Q C 2.242 178.189 176.000 -0.089 0.000 0.988 15 Q CA 2.075 57.728 55.803 -0.250 0.000 0.843 15 Q CB -0.466 28.103 28.738 -0.281 0.000 0.908 15 Q HN 0.345 nan 8.270 nan 0.000 0.420 16 G N 0.005 108.748 108.800 -0.096 0.000 2.418 16 G HA2 -0.265 3.704 3.960 0.016 0.000 0.217 16 G HA3 -0.265 3.704 3.960 0.016 0.000 0.217 16 G C 1.114 175.976 174.900 -0.062 0.000 1.158 16 G CA 0.838 45.893 45.100 -0.075 0.000 0.771 16 G HN 0.439 nan 8.290 nan 0.000 0.545 17 E N -0.527 119.647 120.200 -0.044 0.000 2.031 17 E HA -0.127 4.232 4.350 0.016 0.000 0.193 17 E C 2.092 178.707 176.600 0.026 0.000 0.994 17 E CA 0.851 57.242 56.400 -0.016 0.000 0.800 17 E CB -0.272 29.420 29.700 -0.014 0.000 0.752 17 E HN 0.343 nan 8.360 nan 0.000 0.447 18 F N 1.443 121.320 119.950 -0.122 0.000 2.154 18 F HA -0.240 4.296 4.527 0.015 0.000 0.301 18 F C 1.911 177.644 175.800 -0.112 0.000 1.087 18 F CA 1.309 59.243 58.000 -0.110 0.000 1.274 18 F CB -0.265 38.658 39.000 -0.129 0.000 1.009 18 F HN -0.007 nan 8.300 nan 0.000 0.485 19 I N -0.243 120.218 120.570 -0.182 0.000 2.142 19 I HA -0.333 3.846 4.170 0.016 0.000 0.240 19 I C 2.688 178.670 176.117 -0.225 0.000 1.078 19 I CA 1.326 62.438 61.300 -0.314 0.000 1.343 19 I CB -0.959 36.858 38.000 -0.304 0.000 1.046 19 I HN 0.190 nan 8.210 nan 0.000 0.405 20 A N 0.123 122.863 122.820 -0.135 0.000 1.908 20 A HA -0.322 4.007 4.320 0.016 0.000 0.218 20 A C 2.297 179.833 177.584 -0.080 0.000 1.181 20 A CA 2.120 54.106 52.037 -0.084 0.000 0.627 20 A CB -0.877 18.091 19.000 -0.053 0.000 0.818 20 A HN 0.560 nan 8.150 nan 0.000 0.445 21 Q N -1.109 118.636 119.800 -0.092 0.000 2.112 21 Q HA -0.243 4.106 4.340 0.016 0.000 0.206 21 Q C 1.688 177.627 176.000 -0.102 0.000 0.987 21 Q CA 1.856 57.616 55.803 -0.071 0.000 0.858 21 Q CB -0.121 28.600 28.738 -0.029 0.000 0.905 21 Q HN 0.631 nan 8.270 nan 0.000 0.420 22 Q N -0.186 119.487 119.800 -0.211 0.000 2.360 22 Q HA 0.004 4.353 4.340 0.016 0.000 0.202 22 Q C 2.028 178.059 176.000 0.052 0.000 0.915 22 Q CA 0.846 56.555 55.803 -0.157 0.000 0.943 22 Q CB 0.525 29.017 28.738 -0.410 0.000 1.064 22 Q HN 0.527 nan 8.270 nan 0.000 0.511 23 S N -0.091 115.620 115.700 0.017 0.000 2.413 23 S HA -0.174 4.306 4.470 0.016 0.000 0.237 23 S C 1.856 176.527 174.600 0.119 0.000 1.044 23 S CA 1.507 59.762 58.200 0.091 0.000 1.024 23 S CB -0.597 62.610 63.200 0.011 0.000 0.829 23 S HN 0.435 nan 8.310 nan 0.000 0.475 24 G N 1.120 109.957 108.800 0.062 0.000 2.777 24 G HA2 0.044 4.014 3.960 0.016 0.000 0.211 24 G HA3 0.044 4.014 3.960 0.016 0.000 0.211 24 G C 1.170 176.009 174.900 -0.102 0.000 1.149 24 G CA 0.260 45.339 45.100 -0.035 0.000 0.785 24 G HN 0.751 nan 8.290 nan 0.000 0.536 25 W N 0.960 122.231 121.300 -0.049 0.000 2.262 25 W HA -0.312 4.359 4.660 0.017 0.000 0.331 25 W C 1.535 178.046 176.519 -0.013 0.000 1.315 25 W CA 1.188 58.511 57.345 -0.037 0.000 1.302 25 W CB -1.367 28.059 29.460 -0.056 0.000 1.128 25 W HN 0.226 nan 8.180 nan 0.000 0.482 26 L N 2.386 122.685 121.223 -1.540 0.000 2.056 26 L HA -0.165 4.185 4.340 0.016 0.000 0.207 26 L C 2.891 179.433 176.870 -0.547 0.000 1.078 26 L CA 2.859 56.763 54.840 -1.560 0.000 0.749 26 L CB -1.212 39.601 42.059 -2.077 0.000 0.901 26 L HN 0.326 nan 8.230 nan 0.000 0.433 27 E N -0.241 119.723 120.200 -0.394 0.000 2.152 27 E HA -0.170 4.189 4.350 0.016 0.000 0.192 27 E C 1.097 177.650 176.600 -0.078 0.000 0.983 27 E CA 0.739 57.052 56.400 -0.145 0.000 0.818 27 E CB -0.349 29.278 29.700 -0.122 0.000 0.758 27 E HN 0.570 nan 8.360 nan 0.000 0.467 28 L N 1.801 122.972 121.223 -0.087 0.000 2.919 28 L HA 0.188 4.538 4.340 0.016 0.000 0.242 28 L C 0.675 177.557 176.870 0.019 0.000 1.366 28 L CA 0.524 55.355 54.840 -0.016 0.000 1.212 28 L CB -0.537 41.529 42.059 0.011 0.000 1.604 28 L HN 0.356 nan 8.230 nan 0.000 0.433 29 E N -1.542 118.668 120.200 0.017 0.000 1.916 29 E HA -0.049 4.311 4.350 0.016 0.000 0.163 29 E C 0.206 176.842 176.600 0.060 0.000 0.816 29 E CA -0.521 55.911 56.400 0.053 0.000 1.258 29 E CB -0.179 29.583 29.700 0.103 0.000 2.604 29 E HN 0.239 nan 8.360 nan 0.000 0.627 30 R N 2.952 123.498 120.500 0.076 0.000 3.755 30 R HA -0.110 4.239 4.340 0.016 0.000 0.137 30 R C 0.586 176.760 176.300 -0.210 0.000 0.292 30 R CA 0.934 57.043 56.100 0.015 0.000 0.706 30 R CB -1.009 29.230 30.300 -0.102 0.000 1.361 30 R HN 0.459 nan 8.270 nan 0.000 0.443 31 S N -0.450 115.213 115.700 -0.062 0.000 2.536 31 S HA -0.012 4.467 4.470 0.016 0.000 0.248 31 S C 1.169 175.635 174.600 -0.223 0.000 1.287 31 S CA -0.454 57.700 58.200 -0.077 0.000 0.978 31 S CB 0.511 63.736 63.200 0.041 0.000 0.992 31 S HN 0.297 nan 8.310 nan 0.000 0.539 32 S N 0.922 116.560 115.700 -0.105 0.000 2.803 32 S HA 0.073 4.552 4.470 0.016 0.000 0.226 32 S C 1.153 175.715 174.600 -0.063 0.000 0.962 32 S CA 0.229 58.365 58.200 -0.107 0.000 0.968 32 S CB -1.405 61.776 63.200 -0.031 0.000 0.786 32 S HN 0.692 nan 8.310 nan 0.000 0.527 33 Y N -0.011 120.281 120.300 -0.013 0.000 2.298 33 Y HA -0.159 4.401 4.550 0.016 0.000 0.287 33 Y C 2.097 178.012 175.900 0.025 0.000 1.164 33 Y CA 0.860 58.951 58.100 -0.015 0.000 1.229 33 Y CB -0.660 37.759 38.460 -0.067 0.000 0.977 33 Y HN 0.283 nan 8.280 nan 0.000 0.538 34 A N 1.247 124.006 122.820 -0.101 0.000 1.897 34 A HA -0.138 4.192 4.320 0.016 0.000 0.215 34 A C 2.331 179.948 177.584 0.055 0.000 1.181 34 A CA 1.628 53.685 52.037 0.034 0.000 0.620 34 A CB -0.643 18.261 19.000 -0.160 0.000 0.821 34 A HN 0.523 nan 8.150 nan 0.000 0.443 35 K N -0.753 119.650 120.400 0.005 0.000 2.097 35 K HA -0.073 4.257 4.320 0.016 0.000 0.205 35 K C 1.740 178.373 176.600 0.054 0.000 1.050 35 K CA 0.980 57.276 56.287 0.015 0.000 0.938 35 K CB -0.252 32.245 32.500 -0.005 0.000 0.718 35 K HN 0.304 nan 8.250 nan 0.000 0.442 36 L N 1.397 122.688 121.223 0.113 0.000 1.989 36 L HA -0.217 4.133 4.340 0.016 0.000 0.211 36 L C 2.174 179.108 176.870 0.107 0.000 1.071 36 L CA 1.618 56.562 54.840 0.174 0.000 0.749 36 L CB -0.454 41.806 42.059 0.336 0.000 0.890 36 L HN 0.215 nan 8.230 nan 0.000 0.431 37 I N -0.853 119.838 120.570 0.201 0.000 2.118 37 I HA -0.378 3.802 4.170 0.016 0.000 0.241 37 I C 2.673 178.800 176.117 0.016 0.000 1.070 37 I CA 1.305 62.701 61.300 0.160 0.000 1.327 37 I CB -0.916 37.246 38.000 0.271 0.000 1.034 37 I HN 0.297 nan 8.210 nan 0.000 0.405 38 A N 0.813 123.645 122.820 0.020 0.000 1.859 38 A HA -0.335 3.995 4.320 0.016 0.000 0.218 38 A C 2.271 179.826 177.584 -0.047 0.000 1.209 38 A CA 2.383 54.407 52.037 -0.022 0.000 0.639 38 A CB -1.035 17.958 19.000 -0.012 0.000 0.835 38 A HN 0.512 nan 8.150 nan 0.000 0.450 39 Q N -1.272 118.505 119.800 -0.038 0.000 2.061 39 Q HA -0.139 4.210 4.340 0.016 0.000 0.204 39 Q C 2.295 178.250 176.000 -0.075 0.000 0.984 39 Q CA 2.120 57.898 55.803 -0.042 0.000 0.846 39 Q CB -0.521 28.208 28.738 -0.016 0.000 0.902 39 Q HN 0.730 nan 8.270 nan 0.000 0.421 40 T N 1.237 115.675 114.554 -0.194 0.000 2.720 40 T HA -0.168 4.191 4.350 0.016 0.000 0.268 40 T C 1.839 176.437 174.700 -0.170 0.000 1.037 40 T CA 1.209 63.102 62.100 -0.345 0.000 1.144 40 T CB -0.259 68.045 68.868 -0.941 0.000 0.864 40 T HN 0.205 nan 8.240 nan 0.000 0.444 41 I N 0.986 121.474 120.570 -0.137 0.000 2.142 41 I HA -0.204 3.976 4.170 0.016 0.000 0.240 41 I C 2.772 178.824 176.117 -0.108 0.000 1.078 41 I CA 1.095 62.299 61.300 -0.159 0.000 1.343 41 I CB -0.483 37.398 38.000 -0.198 0.000 1.046 41 I HN 0.191 nan 8.210 nan 0.000 0.405 42 S N -0.277 115.377 115.700 -0.077 0.000 2.372 42 S HA -0.309 4.171 4.470 0.016 0.000 0.227 42 S C 2.002 176.586 174.600 -0.026 0.000 1.044 42 S CA 1.663 59.829 58.200 -0.057 0.000 1.050 42 S CB -0.655 62.515 63.200 -0.051 0.000 0.901 42 S HN 0.486 nan 8.310 nan 0.000 0.447 43 H N 1.567 120.566 119.070 -0.119 0.000 2.252 43 H HA -0.100 4.466 4.556 0.016 0.000 0.292 43 H C 2.183 177.445 175.328 -0.110 0.000 1.082 43 H CA 2.131 58.111 56.048 -0.113 0.000 1.229 43 H CB -0.866 28.813 29.762 -0.138 0.000 1.353 43 H HN 0.223 nan 8.280 nan 0.000 0.488 44 V N 0.970 120.991 119.914 0.178 0.000 2.282 44 V HA -0.261 3.869 4.120 0.016 0.000 0.249 44 V C 2.959 179.043 176.094 -0.018 0.000 1.057 44 V CA 1.775 64.106 62.300 0.051 0.000 1.032 44 V CB -0.701 31.076 31.823 -0.077 0.000 0.645 44 V HN 0.227 nan 8.190 nan 0.000 0.447 45 L N 0.384 121.567 121.223 -0.067 0.000 2.456 45 L HA -0.036 4.314 4.340 0.016 0.000 0.224 45 L C 1.786 178.622 176.870 -0.057 0.000 1.148 45 L CA 1.421 56.209 54.840 -0.087 0.000 0.825 45 L CB -0.856 41.138 42.059 -0.107 0.000 0.937 45 L HN 0.361 nan 8.230 nan 0.000 0.450 46 N N -0.513 118.159 118.700 -0.047 0.000 2.336 46 N HA 0.118 4.868 4.740 0.016 0.000 0.189 46 N C 1.498 176.981 175.510 -0.046 0.000 1.113 46 N CA 0.888 53.903 53.050 -0.059 0.000 0.858 46 N CB 0.753 39.181 38.487 -0.099 0.000 0.970 46 N HN 0.330 nan 8.380 nan 0.000 0.471 47 G N -0.555 108.235 108.800 -0.015 0.000 2.213 47 G HA2 -0.221 3.748 3.960 0.016 0.000 0.236 47 G HA3 -0.221 3.748 3.960 0.016 0.000 0.236 47 G C 0.623 175.547 174.900 0.040 0.000 0.991 47 G CA -0.054 45.048 45.100 0.003 0.000 0.629 47 G HN 0.600 nan 8.290 nan 0.000 0.517 48 G N 0.342 109.183 108.800 0.068 0.000 2.771 48 G HA2 0.514 4.484 3.960 0.016 0.000 0.242 48 G HA3 0.514 4.484 3.960 0.016 0.000 0.242 48 G C 0.590 175.621 174.900 0.219 0.000 1.233 48 G CA 1.299 46.529 45.100 0.217 0.000 0.858 48 G HN 1.772 nan 8.290 nan 0.000 0.591 49 S N -1.184 114.611 115.700 0.158 0.000 2.648 49 S HA 0.717 5.197 4.470 0.016 0.000 0.305 49 S C -0.676 173.792 174.600 -0.221 0.000 1.094 49 S CA -0.965 57.205 58.200 -0.051 0.000 0.983 49 S CB 2.059 65.210 63.200 -0.082 0.000 1.101 49 S HN 0.494 nan 8.310 nan 0.000 0.514 50 L N 1.697 122.814 121.223 -0.176 0.000 2.377 50 L HA 0.424 4.773 4.340 0.016 0.000 0.270 50 L C -1.593 175.213 176.870 -0.106 0.000 0.991 50 L CA -0.690 54.064 54.840 -0.143 0.000 0.851 50 L CB 1.304 43.372 42.059 0.016 0.000 1.218 50 L HN 0.555 nan 8.230 nan 0.000 0.420 51 L N 5.035 126.137 121.223 -0.201 0.000 2.282 51 L HA 0.315 4.664 4.340 0.016 0.000 0.287 51 L C -0.025 176.901 176.870 0.093 0.000 1.075 51 L CA 0.018 54.774 54.840 -0.139 0.000 0.839 51 L CB 1.204 42.973 42.059 -0.483 0.000 1.219 51 L HN 0.178 nan 8.230 nan 0.000 0.434 52 V N 2.806 122.789 119.914 0.115 0.000 2.432 52 V HA 0.624 4.753 4.120 0.016 0.000 0.275 52 V C 0.263 176.437 176.094 0.134 0.000 1.043 52 V CA -0.292 62.014 62.300 0.010 0.000 0.925 52 V CB 1.304 32.966 31.823 -0.267 0.000 0.985 52 V HN 0.888 nan 8.190 nan 0.000 0.466 53 S N 3.373 119.180 115.700 0.179 0.000 2.632 53 S HA 0.988 5.467 4.470 0.016 0.000 0.289 53 S C -0.544 174.076 174.600 0.034 0.000 1.115 53 S CA -0.583 57.772 58.200 0.257 0.000 0.889 53 S CB 2.380 65.982 63.200 0.670 0.000 1.116 53 S HN 1.295 nan 8.310 nan 0.000 0.486 54 A N 1.085 123.927 122.820 0.037 0.000 2.574 54 A HA 0.677 5.007 4.320 0.016 0.000 0.297 54 A C -1.100 176.544 177.584 0.100 0.000 1.062 54 A CA -0.908 51.065 52.037 -0.107 0.000 0.686 54 A CB 0.819 19.710 19.000 -0.181 0.000 1.285 54 A HN 0.966 nan 8.150 nan 0.000 0.403 55 D N 0.938 121.378 120.400 0.066 0.000 2.362 55 D HA 0.210 4.859 4.640 0.016 0.000 0.238 55 D C 1.177 177.488 176.300 0.019 0.000 1.212 55 D CA 0.363 54.437 54.000 0.123 0.000 0.902 55 D CB 0.439 41.327 40.800 0.146 0.000 1.180 55 D HN 0.433 nan 8.370 nan 0.000 0.445 56 S N -0.211 115.471 115.700 -0.030 0.000 2.537 56 S HA -0.118 4.362 4.470 0.016 0.000 0.240 56 S C 1.526 175.888 174.600 -0.397 0.000 0.981 56 S CA 0.403 58.416 58.200 -0.310 0.000 0.948 56 S CB -0.299 62.816 63.200 -0.142 0.000 0.759 56 S HN 0.418 nan 8.310 nan 0.000 0.531 57 S N 0.735 116.339 115.700 -0.159 0.000 2.503 57 S HA 0.272 4.752 4.470 0.016 0.000 0.215 57 S C 0.913 175.507 174.600 -0.009 0.000 1.003 57 S CA -0.083 58.084 58.200 -0.054 0.000 0.910 57 S CB 0.106 63.321 63.200 0.026 0.000 0.790 57 S HN 0.252 nan 8.310 nan 0.000 0.514 58 R N 0.786 121.195 120.500 -0.152 0.000 2.865 58 R HA 0.352 4.701 4.340 0.016 0.000 0.370 58 R C 0.297 176.395 176.300 -0.336 0.000 1.168 58 R CA -0.123 55.739 56.100 -0.397 0.000 1.058 58 R CB -0.490 29.609 30.300 -0.336 0.000 1.419 58 R HN 0.195 nan 8.270 nan 0.000 0.580 59 H N -0.029 118.912 119.070 -0.215 0.000 2.363 59 H HA -0.134 4.430 4.556 0.012 0.000 0.301 59 H C 1.520 176.760 175.328 -0.147 0.000 1.074 59 H CA 1.510 57.464 56.048 -0.157 0.000 1.354 59 H CB -0.185 29.550 29.762 -0.045 0.000 1.397 59 H HN 0.475 nan 8.280 nan 0.000 0.516 60 W N 0.172 121.550 121.300 0.129 0.000 2.313 60 W HA -0.264 4.404 4.660 0.015 0.000 0.293 60 W C 1.434 178.017 176.519 0.105 0.000 1.216 60 W CA 0.857 58.252 57.345 0.082 0.000 1.223 60 W CB -1.400 28.091 29.460 0.052 0.000 1.138 60 W HN 0.066 nan 8.180 nan 0.000 0.535 61 F N 1.393 120.709 119.950 -1.056 0.000 2.270 61 F HA 0.031 4.566 4.527 0.014 0.000 0.295 61 F C 2.559 178.033 175.800 -0.543 0.000 1.087 61 F CA 1.185 58.555 58.000 -1.050 0.000 1.365 61 F CB -0.933 37.087 39.000 -1.633 0.000 1.056 61 F HN -0.180 nan 8.300 nan 0.000 0.506 62 L N 0.532 121.417 121.223 -0.562 0.000 1.989 62 L HA -0.297 4.053 4.340 0.016 0.000 0.211 62 L C 2.502 179.131 176.870 -0.402 0.000 1.071 62 L CA 2.068 56.592 54.840 -0.527 0.000 0.749 62 L CB -0.824 41.026 42.059 -0.349 0.000 0.890 62 L HN 0.181 nan 8.230 nan 0.000 0.431 63 N N -0.552 118.011 118.700 -0.228 0.000 2.036 63 N HA -0.345 4.404 4.740 0.016 0.000 0.195 63 N C 1.945 177.361 175.510 -0.155 0.000 1.037 63 N CA 2.318 55.291 53.050 -0.129 0.000 0.855 63 N CB -0.646 37.841 38.487 0.000 0.000 1.033 63 N HN 0.557 nan 8.380 nan 0.000 0.423 64 Y N 1.125 121.268 120.300 -0.261 0.000 2.151 64 Y HA -0.156 4.403 4.550 0.015 0.000 0.284 64 Y C 2.399 177.925 175.900 -0.623 0.000 1.166 64 Y CA 1.766 59.668 58.100 -0.331 0.000 1.163 64 Y CB -0.341 37.988 38.460 -0.219 0.000 0.974 64 Y HN 0.120 nan 8.280 nan 0.000 0.511 65 I N -1.157 118.991 120.570 -0.703 0.000 2.179 65 I HA -0.324 3.856 4.170 0.016 0.000 0.242 65 I C 2.043 177.948 176.117 -0.353 0.000 1.088 65 I CA 0.820 61.675 61.300 -0.742 0.000 1.357 65 I CB -0.479 36.974 38.000 -0.912 0.000 1.051 65 I HN 0.214 nan 8.210 nan 0.000 0.409 66 L N 0.664 121.706 121.223 -0.302 0.000 2.046 66 L HA -0.195 4.155 4.340 0.016 0.000 0.208 66 L C 2.788 179.591 176.870 -0.112 0.000 1.077 66 L CA 2.264 57.010 54.840 -0.156 0.000 0.747 66 L CB -1.296 40.674 42.059 -0.149 0.000 0.896 66 L HN 0.365 nan 8.230 nan 0.000 0.432 67 S N -2.098 113.497 115.700 -0.175 0.000 2.470 67 S HA -0.023 4.457 4.470 0.016 0.000 0.225 67 S C 1.625 176.137 174.600 -0.146 0.000 1.006 67 S CA 0.441 58.559 58.200 -0.137 0.000 0.934 67 S CB -0.331 62.785 63.200 -0.139 0.000 0.778 67 S HN 0.464 nan 8.310 nan 0.000 0.517 68 N N 1.478 120.032 118.700 -0.244 0.000 2.368 68 N HA 0.211 4.960 4.740 0.016 0.000 0.176 68 N C 1.634 177.280 175.510 0.227 0.000 1.021 68 N CA 0.755 53.744 53.050 -0.101 0.000 0.888 68 N CB -0.149 38.113 38.487 -0.374 0.000 0.995 68 N HN 0.392 nan 8.380 nan 0.000 0.437 69 L N 0.523 121.931 121.223 0.307 0.000 2.056 69 L HA -0.029 4.320 4.340 0.016 0.000 0.207 69 L C 0.155 177.159 176.870 0.223 0.000 1.078 69 L CA 0.909 55.958 54.840 0.348 0.000 0.749 69 L CB -0.153 42.113 42.059 0.345 0.000 0.901 69 L HN 0.037 nan 8.230 nan 0.000 0.433 70 N N 0.232 119.008 118.700 0.126 0.000 2.804 70 N HA 0.271 5.021 4.740 0.016 0.000 0.251 70 N C -2.461 173.076 175.510 0.045 0.000 1.250 70 N CA -1.027 52.077 53.050 0.090 0.000 0.820 70 N CB 1.033 39.563 38.487 0.071 0.000 1.156 70 N HN 0.048 nan 8.380 nan 0.000 0.512 71 P HA 0.114 nan 4.420 nan 0.000 0.272 71 P C 0.962 178.270 177.300 0.014 0.000 1.230 71 P CA -0.367 62.741 63.100 0.012 0.000 0.788 71 P CB 2.039 33.747 31.700 0.013 0.000 0.949 72 K N 0.242 120.645 120.400 0.004 0.000 2.020 72 K HA -0.170 4.160 4.320 0.016 0.000 0.212 72 K C 0.542 177.150 176.600 0.013 0.000 1.050 72 K CA 1.590 57.881 56.287 0.007 0.000 0.929 72 K CB -0.379 32.123 32.500 0.003 0.000 0.714 72 K HN 0.525 nan 8.250 nan 0.000 0.443 73 D N 1.019 121.426 120.400 0.012 0.000 2.468 73 D HA 0.067 4.716 4.640 0.016 0.000 0.218 73 D C 1.095 177.407 176.300 0.019 0.000 1.155 73 D CA -0.002 54.007 54.000 0.014 0.000 0.924 73 D CB 0.340 41.146 40.800 0.010 0.000 1.029 73 D HN 0.027 nan 8.370 nan 0.000 0.515 74 L N 2.769 124.010 121.223 0.030 0.000 2.187 74 L HA -0.224 4.125 4.340 0.016 0.000 0.213 74 L C 1.664 178.556 176.870 0.038 0.000 1.100 74 L CA 0.853 55.719 54.840 0.044 0.000 0.765 74 L CB -0.316 41.778 42.059 0.059 0.000 0.904 74 L HN 0.487 nan 8.230 nan 0.000 0.437 75 K N -0.860 119.555 120.400 0.026 0.000 1.795 75 K HA -0.288 4.042 4.320 0.016 0.000 0.138 75 K C 0.941 177.561 176.600 0.033 0.000 1.027 75 K CA 2.142 58.441 56.287 0.020 0.000 0.303 75 K CB -0.828 31.675 32.500 0.005 0.000 0.699 75 K HN 0.099 nan 8.250 nan 0.000 0.789 76 E N 1.428 121.651 120.200 0.038 0.000 2.538 76 E HA 0.118 4.477 4.350 0.016 0.000 0.207 76 E C -0.203 176.473 176.600 0.127 0.000 1.002 76 E CA 0.158 56.592 56.400 0.057 0.000 0.952 76 E CB 0.494 30.205 29.700 0.018 0.000 1.031 76 E HN 0.252 nan 8.360 nan 0.000 0.476 77 R N 1.886 122.480 120.500 0.156 0.000 2.811 77 R HA 0.096 4.445 4.340 0.016 0.000 0.265 77 R C -2.030 174.409 176.300 0.232 0.000 1.026 77 R CA -0.890 55.373 56.100 0.271 0.000 1.142 77 R CB -0.560 29.871 30.300 0.218 0.000 1.027 77 R HN -0.077 nan 8.270 nan 0.000 0.465 78 P HA -0.014 nan 4.420 nan 0.000 0.272 78 P C -0.954 176.424 177.300 0.130 0.000 1.240 78 P CA -0.454 62.735 63.100 0.149 0.000 0.791 78 P CB 0.423 32.173 31.700 0.083 0.000 0.978 79 L N 1.792 123.067 121.223 0.087 0.000 2.283 79 L HA 0.240 4.590 4.340 0.016 0.000 0.287 79 L C -0.615 176.293 176.870 0.062 0.000 1.073 79 L CA 0.019 54.905 54.840 0.077 0.000 0.822 79 L CB -0.807 41.288 42.059 0.060 0.000 1.186 79 L HN 0.196 nan 8.230 nan 0.000 0.436 80 L N 3.548 124.814 121.223 0.071 0.000 2.326 80 L HA 0.261 4.611 4.340 0.016 0.000 0.278 80 L C 0.886 177.786 176.870 0.049 0.000 1.092 80 L CA -0.310 54.557 54.840 0.044 0.000 0.810 80 L CB 1.357 43.447 42.059 0.052 0.000 1.153 80 L HN 0.603 nan 8.230 nan 0.000 0.439 81 S N 2.772 118.492 115.700 0.034 0.000 3.517 81 S HA 0.278 4.758 4.470 0.016 0.000 0.284 81 S C -0.345 174.274 174.600 0.031 0.000 1.260 81 S CA -0.572 57.652 58.200 0.040 0.000 0.975 81 S CB -0.644 62.579 63.200 0.039 0.000 1.540 81 S HN 0.323 nan 8.310 nan 0.000 0.506 82 V N 6.011 125.952 119.914 0.044 0.000 2.540 82 V HA 0.602 4.731 4.120 0.016 0.000 0.302 82 V C -0.471 175.638 176.094 0.025 0.000 1.035 82 V CA -0.855 61.470 62.300 0.041 0.000 0.873 82 V CB 1.630 33.496 31.823 0.071 0.000 0.992 82 V HN 0.568 nan 8.190 nan 0.000 0.428 83 I N 2.974 123.548 120.570 0.007 0.000 2.436 83 I HA 0.360 4.540 4.170 0.016 0.000 0.289 83 I C -0.188 175.951 176.117 0.036 0.000 1.010 83 I CA -0.256 61.062 61.300 0.030 0.000 1.098 83 I CB 1.841 39.862 38.000 0.035 0.000 1.266 83 I HN 0.598 nan 8.210 nan 0.000 0.434 84 D N 5.266 125.673 120.400 0.013 0.000 2.398 84 D HA -0.065 4.585 4.640 0.016 0.000 0.250 84 D C 0.702 177.035 176.300 0.056 0.000 1.287 84 D CA 0.221 54.211 54.000 -0.017 0.000 0.992 84 D CB 0.137 40.888 40.800 -0.081 0.000 1.071 84 D HN 0.405 nan 8.370 nan 0.000 0.514 85 F N 4.004 123.945 119.950 -0.015 0.000 2.512 85 F HA 0.107 4.647 4.527 0.021 0.000 0.296 85 F C 1.539 177.411 175.800 0.120 0.000 1.110 85 F CA 0.609 58.663 58.000 0.090 0.000 1.446 85 F CB -0.277 38.834 39.000 0.184 0.000 1.092 85 F HN 0.327 nan 8.300 nan 0.000 0.554 86 N N 0.341 118.900 118.700 -0.235 0.000 2.061 86 N HA -0.212 4.538 4.740 0.016 0.000 0.193 86 N C 1.756 176.938 175.510 -0.547 0.000 1.030 86 N CA 1.220 53.934 53.050 -0.559 0.000 0.856 86 N CB -0.280 37.945 38.487 -0.438 0.000 1.023 86 N HN 0.359 nan 8.380 nan 0.000 0.424 87 A N 0.355 122.979 122.820 -0.327 0.000 2.251 87 A HA 0.080 4.409 4.320 0.016 0.000 0.209 87 A C 0.967 178.431 177.584 -0.200 0.000 1.187 87 A CA -0.089 51.794 52.037 -0.257 0.000 0.823 87 A CB -0.021 18.861 19.000 -0.197 0.000 0.846 87 A HN 0.281 nan 8.150 nan 0.000 0.486 88 S N -0.892 114.694 115.700 -0.190 0.000 2.603 88 S HA 0.243 4.723 4.470 0.016 0.000 0.268 88 S C 1.133 175.624 174.600 -0.181 0.000 1.317 88 S CA 0.299 58.388 58.200 -0.186 0.000 1.012 88 S CB 1.113 64.266 63.200 -0.079 0.000 0.926 88 S HN 0.253 nan 8.310 nan 0.000 0.539 89 S N 1.649 117.171 115.700 -0.296 0.000 2.447 89 S HA 0.041 4.521 4.470 0.016 0.000 0.233 89 S C 0.858 175.549 174.600 0.151 0.000 1.006 89 S CA 0.865 58.997 58.200 -0.114 0.000 0.957 89 S CB -0.513 62.626 63.200 -0.103 0.000 0.773 89 S HN 0.740 nan 8.310 nan 0.000 0.507 90 F N -0.173 119.899 119.950 0.204 0.000 2.743 90 F HA 0.304 4.839 4.527 0.014 0.000 0.297 90 F C 0.726 176.697 175.800 0.285 0.000 1.131 90 F CA -1.784 56.379 58.000 0.271 0.000 1.426 90 F CB -1.324 37.911 39.000 0.391 0.000 1.116 90 F HN 0.125 nan 8.300 nan 0.000 0.583 91 Y N 5.142 125.489 120.300 0.078 0.000 2.865 91 Y HA 0.077 4.629 4.550 0.005 0.000 0.338 91 Y C -2.234 173.651 175.900 -0.025 0.000 1.269 91 Y CA -2.769 55.155 58.100 -0.293 0.000 1.585 91 Y CB -0.056 38.057 38.460 -0.579 0.000 1.224 91 Y HN -0.132 nan 8.280 nan 0.000 0.554 92 P HA 0.209 nan 4.420 nan 0.000 0.276 92 P C -0.817 176.391 177.300 -0.154 0.000 1.235 92 P CA -0.183 62.812 63.100 -0.175 0.000 0.772 92 P CB 1.819 33.399 31.700 -0.199 0.000 0.871 93 K N 1.608 121.998 120.400 -0.017 0.000 2.830 93 K HA 0.223 4.552 4.320 0.016 0.000 0.250 93 K C 0.316 176.920 176.600 0.007 0.000 1.395 93 K CA 0.086 56.384 56.287 0.018 0.000 0.886 93 K CB -0.043 32.496 32.500 0.065 0.000 1.889 93 K HN 0.231 nan 8.250 nan 0.000 0.368 94 N N 2.345 121.057 118.700 0.020 0.000 2.527 94 N HA 0.133 4.883 4.740 0.016 0.000 0.236 94 N C -1.728 173.790 175.510 0.014 0.000 0.999 94 N CA 0.511 53.569 53.050 0.014 0.000 0.935 94 N CB 0.578 39.076 38.487 0.018 0.000 1.132 94 N HN 0.337 nan 8.380 nan 0.000 0.511 95 D N 2.035 122.438 120.400 0.004 0.000 3.378 95 D HA -0.089 4.560 4.640 0.016 0.000 0.203 95 D C 0.275 176.578 176.300 0.004 0.000 1.141 95 D CA 0.435 54.438 54.000 0.006 0.000 0.822 95 D CB -0.830 39.979 40.800 0.014 0.000 0.626 95 D HN 0.516 nan 8.370 nan 0.000 0.307 96 A N 3.099 125.912 122.820 -0.013 0.000 2.066 96 A HA -0.099 4.230 4.320 0.016 0.000 0.218 96 A C 1.965 179.549 177.584 -0.000 0.000 1.157 96 A CA 1.222 53.247 52.037 -0.020 0.000 0.670 96 A CB -0.087 18.880 19.000 -0.054 0.000 0.804 96 A HN 0.630 nan 8.150 nan 0.000 0.453 97 N N -0.446 118.254 118.700 -0.000 0.000 2.166 97 N HA -0.122 4.628 4.740 0.016 0.000 0.186 97 N C 1.385 176.900 175.510 0.008 0.000 1.019 97 N CA 1.186 54.238 53.050 0.004 0.000 0.856 97 N CB -0.094 38.394 38.487 0.001 0.000 0.993 97 N HN 0.292 nan 8.380 nan 0.000 0.426 98 L N 1.028 122.258 121.223 0.011 0.000 2.068 98 L HA 0.003 4.352 4.340 0.016 0.000 0.204 98 L C 2.391 179.268 176.870 0.012 0.000 1.076 98 L CA 1.196 56.041 54.840 0.007 0.000 0.753 98 L CB -0.926 41.143 42.059 0.016 0.000 0.910 98 L HN -0.012 nan 8.230 nan 0.000 0.439 99 S N -0.126 115.606 115.700 0.053 0.000 2.378 99 S HA -0.274 4.205 4.470 0.016 0.000 0.229 99 S C 1.929 176.583 174.600 0.090 0.000 1.052 99 S CA 1.983 60.253 58.200 0.116 0.000 1.084 99 S CB -0.667 62.621 63.200 0.147 0.000 0.950 99 S HN 0.337 nan 8.310 nan 0.000 0.440 100 L N 0.989 122.253 121.223 0.068 0.000 2.109 100 L HA 0.070 4.420 4.340 0.016 0.000 0.207 100 L C 2.343 179.239 176.870 0.044 0.000 1.086 100 L CA 1.453 56.343 54.840 0.084 0.000 0.760 100 L CB -0.653 41.441 42.059 0.058 0.000 0.910 100 L HN 0.280 nan 8.230 nan 0.000 0.437 101 A N -1.692 121.130 122.820 0.004 0.000 1.897 101 A HA -0.143 4.187 4.320 0.016 0.000 0.215 101 A C 2.253 179.799 177.584 -0.064 0.000 1.181 101 A CA 2.043 54.069 52.037 -0.020 0.000 0.620 101 A CB -0.992 17.994 19.000 -0.024 0.000 0.821 101 A HN 0.434 nan 8.150 nan 0.000 0.443 102 T N 0.279 114.756 114.554 -0.128 0.000 2.857 102 T HA -0.014 4.345 4.350 0.016 0.000 0.266 102 T C 1.784 176.267 174.700 -0.362 0.000 1.048 102 T CA 1.270 63.200 62.100 -0.284 0.000 1.139 102 T CB -0.349 68.264 68.868 -0.424 0.000 0.874 102 T HN 0.394 nan 8.240 nan 0.000 0.455 103 I N 1.034 121.481 120.570 -0.205 0.000 2.142 103 I HA -0.174 4.005 4.170 0.016 0.000 0.240 103 I C 2.570 178.769 176.117 0.135 0.000 1.078 103 I CA 1.484 62.829 61.300 0.074 0.000 1.343 103 I CB -0.351 37.790 38.000 0.234 0.000 1.046 103 I HN 0.272 nan 8.210 nan 0.000 0.405 104 E N 0.181 120.416 120.200 0.059 0.000 2.209 104 E HA -0.265 4.094 4.350 0.016 0.000 0.196 104 E C 2.103 178.711 176.600 0.013 0.000 0.993 104 E CA 1.243 57.670 56.400 0.045 0.000 0.819 104 E CB -0.061 29.655 29.700 0.026 0.000 0.745 104 E HN 0.485 nan 8.360 nan 0.000 0.477 105 M N -0.262 119.314 119.600 -0.040 0.000 2.394 105 M HA -0.054 4.436 4.480 0.016 0.000 0.266 105 M C 1.569 177.811 176.300 -0.097 0.000 1.098 105 M CA 1.166 56.426 55.300 -0.065 0.000 1.149 105 M CB 0.285 32.833 32.600 -0.087 0.000 1.369 105 M HN -0.024 nan 8.290 nan 0.000 0.450 106 T N -0.061 114.393 114.554 -0.168 0.000 2.809 106 T HA -0.012 4.348 4.350 0.016 0.000 0.260 106 T C -0.004 174.504 174.700 -0.322 0.000 1.039 106 T CA 0.922 62.842 62.100 -0.300 0.000 1.141 106 T CB -0.292 68.276 68.868 -0.501 0.000 0.869 106 T HN 0.281 nan 8.240 nan 0.000 0.437 107 Y N 1.399 121.706 120.300 0.012 0.000 2.354 107 Y HA 0.351 4.910 4.550 0.015 0.000 0.322 107 Y C 1.779 177.672 175.900 -0.012 0.000 1.253 107 Y CA -0.894 57.212 58.100 0.009 0.000 1.272 107 Y CB 0.807 39.265 38.460 -0.002 0.000 1.255 107 Y HN -0.047 nan 8.280 nan 0.000 0.500 108 Q N 0.693 120.588 119.800 0.160 0.000 2.123 108 Q HA -0.039 4.311 4.340 0.016 0.000 0.196 108 Q C 0.037 176.065 176.000 0.047 0.000 0.958 108 Q CA 1.030 56.875 55.803 0.070 0.000 0.841 108 Q CB 0.258 29.026 28.738 0.049 0.000 0.915 108 Q HN 0.528 nan 8.270 nan 0.000 0.455 109 N N 0.200 118.936 118.700 0.061 0.000 2.785 109 N HA 0.150 4.899 4.740 0.016 0.000 0.224 109 N C -2.944 172.588 175.510 0.037 0.000 1.448 109 N CA -1.474 51.578 53.050 0.002 0.000 0.748 109 N CB 1.103 39.552 38.487 -0.064 0.000 1.385 109 N HN -0.106 nan 8.380 nan 0.000 0.538 110 P HA 0.260 nan 4.420 nan 0.000 0.276 110 P C -0.607 176.577 177.300 -0.194 0.000 1.244 110 P CA -0.439 62.508 63.100 -0.255 0.000 0.801 110 P CB 1.372 32.787 31.700 -0.476 0.000 1.006 111 M N 1.875 121.243 119.600 -0.386 0.000 2.378 111 M HA 0.445 4.934 4.480 0.016 0.000 0.289 111 M C -1.687 174.333 176.300 -0.467 0.000 1.136 111 M CA -0.869 54.210 55.300 -0.368 0.000 0.917 111 M CB 1.503 33.818 32.600 -0.475 0.000 1.669 111 M HN 0.006 nan 8.290 nan 0.000 0.461 112 F N 3.850 123.762 119.950 -0.064 0.000 2.420 112 F HA 0.329 4.868 4.527 0.020 0.000 0.352 112 F C -0.631 175.265 175.800 0.160 0.000 1.108 112 F CA 0.058 58.042 58.000 -0.026 0.000 1.162 112 F CB 0.656 39.625 39.000 -0.052 0.000 1.118 112 F HN 0.527 nan 8.300 nan 0.000 0.510 113 W N 6.421 127.791 121.300 0.118 0.000 2.322 113 W HA 0.304 4.974 4.660 0.017 0.000 0.321 113 W C -1.258 175.267 176.519 0.009 0.000 0.991 113 W CA -1.343 56.029 57.345 0.045 0.000 1.448 113 W CB 0.008 29.429 29.460 -0.064 0.000 1.239 113 W HN 0.554 nan 8.180 nan 0.000 0.399 114 H N 3.261 122.503 119.070 0.287 0.000 2.499 114 H HA 0.716 5.281 4.556 0.016 0.000 0.340 114 H C -1.416 173.911 175.328 -0.001 0.000 1.148 114 H CA -0.503 55.598 56.048 0.088 0.000 1.215 114 H CB 1.911 31.744 29.762 0.119 0.000 1.529 114 H HN 0.000 nan 8.280 nan 0.000 0.510 115 V N 5.226 124.511 119.914 -1.047 0.000 2.447 115 V HA 0.632 4.761 4.120 0.016 0.000 0.292 115 V C 0.463 176.100 176.094 -0.763 0.000 1.021 115 V CA 0.316 62.232 62.300 -0.641 0.000 0.850 115 V CB 0.695 32.273 31.823 -0.408 0.000 1.005 115 V HN 1.266 nan 8.190 nan 0.000 0.426 116 G N 5.056 113.491 108.800 -0.609 0.000 2.428 116 G HA2 -0.108 3.862 3.960 0.016 0.000 0.202 116 G HA3 -0.108 3.862 3.960 0.016 0.000 0.202 116 G C -0.522 174.304 174.900 -0.122 0.000 1.247 116 G CA -0.852 43.889 45.100 -0.598 0.000 1.020 116 G HN 0.609 nan 8.290 nan 0.000 0.529 117 K N 0.126 120.654 120.400 0.212 0.000 2.448 117 K HA 0.247 4.577 4.320 0.016 0.000 0.278 117 K C 0.352 177.130 176.600 0.296 0.000 1.009 117 K CA 0.175 56.646 56.287 0.307 0.000 0.995 117 K CB 0.604 33.278 32.500 0.290 0.000 0.917 117 K HN 0.361 nan 8.250 nan 0.000 0.481 118 I N 3.722 124.397 120.570 0.175 0.000 2.278 118 I HA -0.004 4.175 4.170 0.016 0.000 0.296 118 I C 0.982 177.126 176.117 0.045 0.000 1.121 118 I CA 0.278 61.592 61.300 0.022 0.000 1.267 118 I CB 0.283 38.255 38.000 -0.047 0.000 1.447 118 I HN 0.625 nan 8.210 nan 0.000 0.509 119 E N 4.239 124.479 120.200 0.065 0.000 2.479 119 E HA 0.002 4.361 4.350 0.016 0.000 0.193 119 E C 0.145 176.776 176.600 0.051 0.000 1.049 119 E CA 0.056 56.502 56.400 0.076 0.000 0.870 119 E CB 0.252 30.013 29.700 0.102 0.000 0.944 119 E HN 0.680 nan 8.360 nan 0.000 0.492 120 N N -0.765 117.948 118.700 0.021 0.000 2.732 120 N HA 0.055 4.804 4.740 0.016 0.000 0.259 120 N C 0.209 175.699 175.510 -0.033 0.000 1.402 120 N CA -0.388 52.664 53.050 0.004 0.000 0.829 120 N CB 1.281 39.779 38.487 0.018 0.000 1.495 120 N HN -0.323 nan 8.380 nan 0.000 0.511 121 E N 0.445 120.626 120.200 -0.030 0.000 2.216 121 E HA 0.031 4.390 4.350 0.016 0.000 0.192 121 E C 1.584 178.145 176.600 -0.066 0.000 0.988 121 E CA 1.140 57.517 56.400 -0.039 0.000 0.834 121 E CB -0.565 29.122 29.700 -0.022 0.000 0.772 121 E HN 0.825 nan 8.360 nan 0.000 0.479 122 G N 1.691 110.445 108.800 -0.076 0.000 2.459 122 G HA2 -0.255 3.714 3.960 0.016 0.000 0.217 122 G HA3 -0.255 3.714 3.960 0.016 0.000 0.217 122 G C 1.605 176.399 174.900 -0.176 0.000 1.183 122 G CA 0.853 45.885 45.100 -0.113 0.000 0.776 122 G HN 0.272 nan 8.290 nan 0.000 0.552 123 L N 0.730 121.817 121.223 -0.225 0.000 2.093 123 L HA 0.151 4.500 4.340 0.016 0.000 0.208 123 L C 2.648 179.377 176.870 -0.235 0.000 1.085 123 L CA 2.315 56.983 54.840 -0.286 0.000 0.755 123 L CB -0.545 41.328 42.059 -0.311 0.000 0.904 123 L HN 0.271 nan 8.230 nan 0.000 0.435 124 K N -1.138 119.166 120.400 -0.160 0.000 2.020 124 K HA -0.221 4.109 4.320 0.016 0.000 0.212 124 K C 1.937 178.467 176.600 -0.117 0.000 1.050 124 K CA 2.240 58.456 56.287 -0.118 0.000 0.929 124 K CB -0.387 32.074 32.500 -0.066 0.000 0.714 124 K HN 0.364 nan 8.250 nan 0.000 0.443 125 T N 1.331 115.821 114.554 -0.107 0.000 2.737 125 T HA -0.135 4.224 4.350 0.016 0.000 0.269 125 T C 1.771 176.400 174.700 -0.117 0.000 1.040 125 T CA 1.503 63.550 62.100 -0.088 0.000 1.142 125 T CB -0.095 68.732 68.868 -0.069 0.000 0.861 125 T HN 0.230 nan 8.240 nan 0.000 0.456 126 I N 0.182 120.633 120.570 -0.198 0.000 2.406 126 I HA -0.022 4.158 4.170 0.016 0.000 0.249 126 I C 1.974 177.889 176.117 -0.337 0.000 1.122 126 I CA 0.907 62.029 61.300 -0.296 0.000 1.431 126 I CB -0.137 37.565 38.000 -0.496 0.000 1.087 126 I HN 0.213 nan 8.210 nan 0.000 0.424 127 L N -0.271 120.769 121.223 -0.304 0.000 2.291 127 L HA -0.156 4.194 4.340 0.016 0.000 0.214 127 L C 2.046 178.884 176.870 -0.053 0.000 1.120 127 L CA 0.496 55.224 54.840 -0.187 0.000 0.799 127 L CB -0.219 41.752 42.059 -0.147 0.000 0.925 127 L HN 0.243 nan 8.230 nan 0.000 0.446 128 L N -0.593 120.595 121.223 -0.058 0.000 2.554 128 L HA 0.048 4.398 4.340 0.016 0.000 0.226 128 L C 1.829 178.699 176.870 0.001 0.000 1.137 128 L CA 0.506 55.338 54.840 -0.014 0.000 0.863 128 L CB -0.699 41.349 42.059 -0.018 0.000 0.985 128 L HN 0.268 nan 8.230 nan 0.000 0.451 129 S N -1.200 114.496 115.700 -0.008 0.000 2.650 129 S HA -0.011 4.468 4.470 0.016 0.000 0.251 129 S C 1.233 175.868 174.600 0.058 0.000 1.325 129 S CA -0.177 58.038 58.200 0.026 0.000 0.967 129 S CB 0.436 63.660 63.200 0.040 0.000 1.000 129 S HN 0.071 nan 8.310 nan 0.000 0.584 130 K N -0.268 120.171 120.400 0.066 0.000 2.374 130 K HA 0.359 4.689 4.320 0.016 0.000 0.196 130 K C 0.182 176.834 176.600 0.086 0.000 1.023 130 K CA -0.112 56.214 56.287 0.066 0.000 1.103 130 K CB -0.371 32.154 32.500 0.042 0.000 0.848 130 K HN 0.618 nan 8.250 nan 0.000 0.528 131 I N 3.672 124.321 120.570 0.132 0.000 2.752 131 I HA -0.050 4.130 4.170 0.016 0.000 0.289 131 I C -1.995 174.218 176.117 0.160 0.000 1.197 131 I CA -1.512 59.870 61.300 0.137 0.000 1.432 131 I CB -0.140 37.982 38.000 0.204 0.000 1.359 131 I HN -0.173 nan 8.210 nan 0.000 0.571 132 P HA -0.065 nan 4.420 nan 0.000 0.263 132 P C -0.529 176.865 177.300 0.157 0.000 1.168 132 P CA 0.402 63.578 63.100 0.127 0.000 0.759 132 P CB 0.431 32.234 31.700 0.171 0.000 0.782 133 S N 2.113 117.920 115.700 0.178 0.000 2.811 133 S HA 0.738 5.218 4.470 0.016 0.000 0.311 133 S C -1.227 173.537 174.600 0.274 0.000 1.152 133 S CA -0.740 57.605 58.200 0.242 0.000 0.864 133 S CB 1.601 64.964 63.200 0.271 0.000 1.226 133 S HN 0.387 nan 8.310 nan 0.000 0.541 134 F N 1.112 121.119 119.950 0.094 0.000 3.167 134 F HA 0.399 4.936 4.527 0.017 0.000 0.389 134 F C -1.621 174.340 175.800 0.268 0.000 1.233 134 F CA -0.957 57.063 58.000 0.033 0.000 1.238 134 F CB 0.451 39.242 39.000 -0.349 0.000 1.971 134 F HN 0.449 nan 8.300 nan 0.000 0.651 135 L N 3.921 125.346 121.223 0.337 0.000 2.260 135 L HA 0.209 4.559 4.340 0.016 0.000 0.289 135 L C -1.111 175.979 176.870 0.366 0.000 1.057 135 L CA -0.476 54.553 54.840 0.315 0.000 0.811 135 L CB 0.483 42.677 42.059 0.225 0.000 1.184 135 L HN 0.467 nan 8.230 nan 0.000 0.429 136 W N 6.139 127.390 121.300 -0.082 0.000 2.309 136 W HA 0.582 5.252 4.660 0.015 0.000 0.332 136 W C -0.485 175.888 176.519 -0.243 0.000 0.962 136 W CA -0.673 56.581 57.345 -0.151 0.000 1.497 136 W CB 0.175 29.561 29.460 -0.123 0.000 1.308 136 W HN 0.296 nan 8.180 nan 0.000 0.384 137 L N 1.357 122.562 121.223 -0.030 0.000 2.286 137 L HA 0.539 4.888 4.340 0.016 0.000 0.265 137 L C 0.535 177.294 176.870 -0.185 0.000 1.012 137 L CA -0.972 53.785 54.840 -0.138 0.000 0.818 137 L CB 1.322 43.403 42.059 0.037 0.000 1.337 137 L HN -0.004 nan 8.230 nan 0.000 0.438 138 F N -0.605 119.389 119.950 0.072 0.000 2.749 138 F HA 0.325 4.859 4.527 0.012 0.000 0.300 138 F C 0.519 176.348 175.800 0.047 0.000 1.103 138 F CA -0.144 57.878 58.000 0.037 0.000 1.342 138 F CB 0.300 39.304 39.000 0.007 0.000 1.098 138 F HN 0.385 nan 8.300 nan 0.000 0.586 139 E N 0.236 120.551 120.200 0.191 0.000 2.335 139 E HA 0.145 4.504 4.350 0.016 0.000 0.280 139 E C -0.980 175.680 176.600 0.101 0.000 0.918 139 E CA -0.561 55.922 56.400 0.139 0.000 0.765 139 E CB 1.576 31.358 29.700 0.136 0.000 1.218 139 E HN 0.260 nan 8.360 nan 0.000 0.425 140 E N 5.642 125.892 120.200 0.084 0.000 1.865 140 E HA 0.044 4.404 4.350 0.016 0.000 0.269 140 E C 0.718 177.355 176.600 0.062 0.000 1.177 140 E CA -0.200 56.242 56.400 0.071 0.000 0.932 140 E CB 0.585 30.323 29.700 0.064 0.000 1.066 140 E HN 0.448 nan 8.360 nan 0.000 0.405 141 L N 2.157 123.418 121.223 0.063 0.000 2.046 141 L HA -0.018 4.332 4.340 0.016 0.000 0.208 141 L C 0.470 177.369 176.870 0.048 0.000 1.077 141 L CA 1.811 56.681 54.840 0.051 0.000 0.747 141 L CB -0.147 41.943 42.059 0.051 0.000 0.896 141 L HN 0.575 nan 8.230 nan 0.000 0.432 142 K N -1.301 119.133 120.400 0.057 0.000 2.512 142 K HA 0.191 4.520 4.320 0.016 0.000 0.263 142 K C 0.794 177.429 176.600 0.059 0.000 0.966 142 K CA -0.427 55.894 56.287 0.056 0.000 0.851 142 K CB 1.524 34.062 32.500 0.063 0.000 1.395 142 K HN -0.065 nan 8.250 nan 0.000 0.440 143 E N 0.368 120.599 120.200 0.052 0.000 2.110 143 E HA -0.116 4.243 4.350 0.016 0.000 0.193 143 E C -0.429 176.205 176.600 0.057 0.000 0.988 143 E CA 1.063 57.493 56.400 0.049 0.000 0.804 143 E CB 0.072 29.795 29.700 0.039 0.000 0.745 143 E HN 0.430 nan 8.360 nan 0.000 0.458 144 D N 0.913 121.354 120.400 0.068 0.000 2.517 144 D HA 0.088 4.737 4.640 0.016 0.000 0.220 144 D C -0.549 175.815 176.300 0.107 0.000 1.158 144 D CA 0.094 54.144 54.000 0.084 0.000 0.992 144 D CB 0.020 40.874 40.800 0.089 0.000 1.058 144 D HN 0.154 nan 8.370 nan 0.000 0.516 145 C N 0.915 120.270 119.300 0.092 0.000 3.090 145 C HA 0.744 5.214 4.460 0.016 0.000 0.305 145 C C -1.169 173.853 174.990 0.053 0.000 1.292 145 C CA -1.130 57.944 59.018 0.093 0.000 1.482 145 C CB 0.965 28.759 27.740 0.089 0.000 1.897 145 C HN 0.316 nan 8.230 nan 0.000 0.469 146 L N 2.772 123.995 121.223 -0.001 0.000 2.280 146 L HA 0.610 4.959 4.340 0.016 0.000 0.287 146 L C -0.443 176.397 176.870 -0.050 0.000 1.023 146 L CA -0.881 53.908 54.840 -0.085 0.000 0.819 146 L CB 0.890 42.734 42.059 -0.359 0.000 1.212 146 L HN 0.812 nan 8.230 nan 0.000 0.420 147 L N 6.172 127.400 121.223 0.009 0.000 2.326 147 L HA 0.430 4.780 4.340 0.016 0.000 0.278 147 L C -0.733 176.177 176.870 0.067 0.000 1.092 147 L CA -0.453 54.417 54.840 0.050 0.000 0.810 147 L CB 1.273 43.379 42.059 0.077 0.000 1.153 147 L HN 0.564 nan 8.230 nan 0.000 0.439 148 L N 4.110 125.404 121.223 0.118 0.000 2.410 148 L HA 0.383 4.733 4.340 0.016 0.000 0.270 148 L C -0.129 176.903 176.870 0.268 0.000 0.983 148 L CA -0.689 54.251 54.840 0.166 0.000 0.822 148 L CB 2.238 44.390 42.059 0.156 0.000 1.285 148 L HN 0.475 nan 8.230 nan 0.000 0.409 149 K N 2.426 122.900 120.400 0.124 0.000 2.419 149 K HA -0.037 4.292 4.320 0.016 0.000 0.282 149 K C 0.902 177.461 176.600 -0.069 0.000 1.056 149 K CA 0.212 56.530 56.287 0.052 0.000 1.035 149 K CB 0.827 33.339 32.500 0.020 0.000 0.921 149 K HN 0.608 nan 8.250 nan 0.000 0.472 150 E N 2.516 122.505 120.200 -0.351 0.000 2.051 150 E HA -0.205 4.155 4.350 0.016 0.000 0.192 150 E C 0.374 176.548 176.600 -0.711 0.000 0.991 150 E CA 1.475 57.240 56.400 -1.059 0.000 0.799 150 E CB 0.125 28.911 29.700 -1.523 0.000 0.748 150 E HN 0.630 nan 8.360 nan 0.000 0.449 151 H N -0.063 118.874 119.070 -0.221 0.000 2.524 151 H HA 0.118 4.683 4.556 0.014 0.000 0.280 151 H C -0.441 174.847 175.328 -0.066 0.000 1.018 151 H CA -0.008 55.962 56.048 -0.130 0.000 1.165 151 H CB 0.070 29.773 29.762 -0.099 0.000 1.411 151 H HN 0.034 nan 8.280 nan 0.000 0.569 152 D N 0.731 121.128 120.400 -0.004 0.000 2.450 152 D HA -0.070 4.579 4.640 0.016 0.000 0.247 152 D C 1.279 177.601 176.300 0.036 0.000 1.162 152 D CA 0.224 54.233 54.000 0.016 0.000 0.879 152 D CB 0.998 41.770 40.800 -0.046 0.000 1.163 152 D HN 0.331 nan 8.370 nan 0.000 0.472 153 S N 3.344 119.109 115.700 0.108 0.000 2.474 153 S HA -0.104 4.376 4.470 0.016 0.000 0.235 153 S C 1.682 176.379 174.600 0.161 0.000 0.997 153 S CA 0.456 58.741 58.200 0.142 0.000 0.949 153 S CB -0.125 63.195 63.200 0.201 0.000 0.766 153 S HN 0.606 nan 8.310 nan 0.000 0.517 154 L N 0.564 121.859 121.223 0.121 0.000 2.769 154 L HA 0.355 4.705 4.340 0.016 0.000 0.240 154 L C 1.771 178.633 176.870 -0.013 0.000 1.163 154 L CA -0.133 54.793 54.840 0.142 0.000 0.962 154 L CB -0.110 41.926 42.059 -0.038 0.000 1.258 154 L HN 0.228 nan 8.230 nan 0.000 0.513 155 L N 0.770 121.953 121.223 -0.066 0.000 1.997 155 L HA -0.284 4.066 4.340 0.016 0.000 0.216 155 L C 1.951 178.768 176.870 -0.090 0.000 1.074 155 L CA 2.161 56.943 54.840 -0.096 0.000 0.763 155 L CB -0.427 41.606 42.059 -0.044 0.000 0.890 155 L HN 0.241 nan 8.230 nan 0.000 0.434 156 D N -1.466 118.868 120.400 -0.110 0.000 2.133 156 D HA -0.238 4.411 4.640 0.016 0.000 0.195 156 D C 2.102 178.296 176.300 -0.177 0.000 0.997 156 D CA 1.901 55.814 54.000 -0.145 0.000 0.840 156 D CB -0.398 40.168 40.800 -0.389 0.000 0.947 156 D HN 0.500 nan 8.370 nan 0.000 0.452 157 Y N 1.177 121.429 120.300 -0.079 0.000 2.200 157 Y HA -0.077 4.484 4.550 0.017 0.000 0.290 157 Y C 2.272 178.151 175.900 -0.035 0.000 1.137 157 Y CA 0.923 58.989 58.100 -0.057 0.000 1.163 157 Y CB -0.270 38.145 38.460 -0.074 0.000 0.988 157 Y HN -0.028 nan 8.280 nan 0.000 0.518 158 K N 0.035 120.435 120.400 0.000 0.000 2.288 158 K HA -0.065 4.264 4.320 0.016 0.000 0.201 158 K C 1.855 178.505 176.600 0.083 0.000 1.048 158 K CA 0.926 57.177 56.287 -0.059 0.000 0.956 158 K CB -0.283 31.841 32.500 -0.627 0.000 0.746 158 K HN 0.318 nan 8.250 nan 0.000 0.461 159 L N 1.017 122.225 121.223 -0.026 0.000 1.994 159 L HA -0.196 4.154 4.340 0.016 0.000 0.208 159 L C 2.341 179.386 176.870 0.291 0.000 1.071 159 L CA 1.221 55.987 54.840 -0.123 0.000 0.745 159 L CB -0.667 40.825 42.059 -0.945 0.000 0.892 159 L HN 0.136 nan 8.230 nan 0.000 0.431 160 L N -0.612 120.754 121.223 0.239 0.000 1.997 160 L HA -0.327 4.023 4.340 0.016 0.000 0.216 160 L C 2.731 179.906 176.870 0.508 0.000 1.074 160 L CA 1.689 56.736 54.840 0.345 0.000 0.763 160 L CB -0.812 41.343 42.059 0.160 0.000 0.890 160 L HN 0.405 nan 8.230 nan 0.000 0.434 161 Q N 0.201 120.239 119.800 0.398 0.000 2.077 161 Q HA -0.232 4.118 4.340 0.016 0.000 0.206 161 Q C 2.419 178.651 176.000 0.387 0.000 0.989 161 Q CA 1.750 57.780 55.803 0.377 0.000 0.853 161 Q CB -0.096 28.884 28.738 0.403 0.000 0.907 161 Q HN 0.499 nan 8.270 nan 0.000 0.418 162 L N -0.431 121.046 121.223 0.423 0.000 2.046 162 L HA -0.176 4.174 4.340 0.016 0.000 0.208 162 L C 2.365 179.639 176.870 0.673 0.000 1.077 162 L CA 1.100 56.153 54.840 0.354 0.000 0.747 162 L CB -0.530 41.593 42.059 0.107 0.000 0.896 162 L HN 0.312 nan 8.230 nan 0.000 0.432 163 F N 1.211 121.649 119.950 0.815 0.000 2.069 163 F HA -0.262 4.275 4.527 0.016 0.000 0.298 163 F C 2.525 178.733 175.800 0.681 0.000 1.113 163 F CA 1.732 60.271 58.000 0.899 0.000 1.214 163 F CB -0.174 39.343 39.000 0.863 0.000 0.978 163 F HN -0.144 nan 8.300 nan 0.000 0.474 164 K N 0.066 120.873 120.400 0.678 0.000 2.074 164 K HA -0.231 4.099 4.320 0.016 0.000 0.209 164 K C 1.976 178.712 176.600 0.226 0.000 1.048 164 K CA 1.859 58.400 56.287 0.423 0.000 0.926 164 K CB -0.761 31.994 32.500 0.426 0.000 0.713 164 K HN 0.355 nan 8.250 nan 0.000 0.444 165 L N 0.738 122.104 121.223 0.239 0.000 2.012 165 L HA -0.174 4.176 4.340 0.016 0.000 0.210 165 L C 2.109 179.067 176.870 0.146 0.000 1.073 165 L CA 1.590 56.517 54.840 0.145 0.000 0.748 165 L CB -0.689 41.418 42.059 0.079 0.000 0.891 165 L HN 0.101 nan 8.230 nan 0.000 0.431 166 F N 0.772 120.778 119.950 0.094 0.000 2.069 166 F HA -0.250 4.288 4.527 0.018 0.000 0.298 166 F C 2.555 178.307 175.800 -0.080 0.000 1.113 166 F CA 2.262 60.290 58.000 0.047 0.000 1.214 166 F CB -0.521 38.591 39.000 0.186 0.000 0.978 166 F HN 0.389 nan 8.300 nan 0.000 0.474 167 E N 0.079 120.130 120.200 -0.248 0.000 2.058 167 E HA -0.280 4.079 4.350 0.016 0.000 0.194 167 E C 2.153 178.730 176.600 -0.039 0.000 0.997 167 E CA 1.550 57.815 56.400 -0.224 0.000 0.801 167 E CB -0.371 29.248 29.700 -0.135 0.000 0.746 167 E HN 0.488 nan 8.360 nan 0.000 0.450 168 N N -0.023 118.675 118.700 -0.003 0.000 2.104 168 N HA -0.182 4.567 4.740 0.016 0.000 0.190 168 N C 1.804 177.299 175.510 -0.026 0.000 1.024 168 N CA 1.271 54.342 53.050 0.035 0.000 0.853 168 N CB -0.180 38.335 38.487 0.047 0.000 1.008 168 N HN 0.216 nan 8.380 nan 0.000 0.424 169 A N 1.443 124.197 122.820 -0.110 0.000 1.877 169 A HA -0.119 4.211 4.320 0.016 0.000 0.216 169 A C 2.270 179.707 177.584 -0.244 0.000 1.186 169 A CA 0.974 52.928 52.037 -0.138 0.000 0.620 169 A CB -0.740 18.190 19.000 -0.117 0.000 0.822 169 A HN 0.290 nan 8.150 nan 0.000 0.443 170 L N -1.660 119.286 121.223 -0.460 0.000 2.046 170 L HA -0.063 4.287 4.340 0.016 0.000 0.208 170 L C 2.163 178.731 176.870 -0.502 0.000 1.077 170 L CA 2.047 56.540 54.840 -0.578 0.000 0.747 170 L CB -0.578 40.935 42.059 -0.909 0.000 0.896 170 L HN 0.329 nan 8.230 nan 0.000 0.432 171 F N -0.636 119.099 119.950 -0.358 0.000 2.259 171 F HA -0.083 4.453 4.527 0.016 0.000 0.298 171 F C 2.509 178.145 175.800 -0.273 0.000 1.088 171 F CA 1.215 58.957 58.000 -0.430 0.000 1.358 171 F CB -0.402 38.406 39.000 -0.320 0.000 1.040 171 F HN 0.030 nan 8.300 nan 0.000 0.505 172 S N -0.395 115.328 115.700 0.038 0.000 2.399 172 S HA -0.173 4.307 4.470 0.016 0.000 0.231 172 S C 2.184 176.789 174.600 0.008 0.000 1.022 172 S CA 1.292 59.524 58.200 0.053 0.000 0.983 172 S CB -0.399 62.818 63.200 0.028 0.000 0.803 172 S HN 0.330 nan 8.310 nan 0.000 0.480 173 V N 1.114 120.982 119.914 -0.077 0.000 2.685 173 V HA 0.149 4.279 4.120 0.016 0.000 0.244 173 V C 1.850 177.887 176.094 -0.095 0.000 1.054 173 V CA 0.808 63.060 62.300 -0.080 0.000 1.076 173 V CB -0.175 31.584 31.823 -0.106 0.000 0.725 173 V HN 0.430 nan 8.190 nan 0.000 0.467 174 L N -0.060 121.039 121.223 -0.207 0.000 2.131 174 L HA -0.054 4.295 4.340 0.016 0.000 0.210 174 L C 1.979 178.833 176.870 -0.028 0.000 1.092 174 L CA 2.163 56.863 54.840 -0.234 0.000 0.759 174 L CB -0.640 41.107 42.059 -0.520 0.000 0.903 174 L HN 0.454 nan 8.230 nan 0.000 0.435 175 Y N -0.246 120.068 120.300 0.023 0.000 2.468 175 Y HA 0.227 4.787 4.550 0.016 0.000 0.268 175 Y C 1.422 177.334 175.900 0.019 0.000 1.177 175 Y CA -0.361 57.764 58.100 0.042 0.000 1.265 175 Y CB -0.908 37.600 38.460 0.080 0.000 1.103 175 Y HN 0.420 nan 8.280 nan 0.000 0.522 176 N N 0.555 119.336 118.700 0.135 0.000 2.741 176 N HA -0.254 4.496 4.740 0.016 0.000 0.251 176 N C 0.483 176.033 175.510 0.067 0.000 1.112 176 N CA 1.122 54.216 53.050 0.074 0.000 0.750 176 N CB -1.011 37.514 38.487 0.062 0.000 1.119 176 N HN 0.409 nan 8.380 nan 0.000 0.561 177 K N -1.131 119.320 120.400 0.085 0.000 2.418 177 K HA 0.188 4.518 4.320 0.016 0.000 0.195 177 K C 0.081 176.704 176.600 0.038 0.000 1.035 177 K CA 0.653 56.979 56.287 0.065 0.000 1.003 177 K CB 0.803 33.356 32.500 0.088 0.000 0.793 177 K HN 0.100 nan 8.250 nan 0.000 0.494 178 V N 0.491 120.422 119.914 0.028 0.000 3.012 178 V HA 0.127 4.256 4.120 0.016 0.000 0.307 178 V C -0.926 175.168 176.094 -0.001 0.000 1.166 178 V CA -0.894 61.412 62.300 0.011 0.000 0.974 178 V CB 2.439 34.265 31.823 0.005 0.000 1.040 178 V HN -0.077 nan 8.190 nan 0.000 0.428 179 T N 5.159 119.710 114.554 -0.005 0.000 2.770 179 T HA 0.516 4.875 4.350 0.016 0.000 0.297 179 T C -0.331 174.358 174.700 -0.018 0.000 0.997 179 T CA -0.021 62.072 62.100 -0.011 0.000 0.949 179 T CB 0.541 69.404 68.868 -0.008 0.000 0.941 179 T HN 0.421 nan 8.240 nan 0.000 0.457 180 L N 0.000 121.207 121.223 -0.026 0.000 2.949 180 L HA 0.000 4.350 4.340 0.016 0.000 0.249 180 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 180 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502