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 2p34_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 D N 1.079 121.485 120.400 0.011 0.000 2.364 2 D HA 0.390 5.584 4.640 0.923 0.000 0.236 2 D C 0.023 176.347 176.300 0.041 0.000 1.221 2 D CA 0.971 54.976 54.000 0.008 0.000 0.891 2 D CB 0.292 41.069 40.800 -0.039 0.000 1.190 2 D HN 0.418 nan 8.370 nan 0.000 0.449 3 T N 1.578 116.164 114.554 0.052 0.000 2.758 3 T HA 0.449 5.353 4.350 0.923 0.000 0.285 3 T C -0.013 174.731 174.700 0.073 0.000 0.981 3 T CA -0.628 61.522 62.100 0.083 0.000 0.965 3 T CB 0.716 69.642 68.868 0.097 0.000 0.927 3 T HN 0.105 nan 8.240 nan 0.000 0.448 4 I N 3.800 124.431 120.570 0.101 0.000 2.436 4 I HA 0.455 5.179 4.170 0.923 0.000 0.289 4 I C -0.353 175.853 176.117 0.149 0.000 1.010 4 I CA -0.918 60.418 61.300 0.061 0.000 1.098 4 I CB 1.757 39.644 38.000 -0.189 0.000 1.266 4 I HN 0.327 nan 8.210 nan 0.000 0.434 5 V N 5.225 125.208 119.914 0.116 0.000 2.495 5 V HA 0.898 5.572 4.120 0.923 0.000 0.298 5 V C 0.042 176.219 176.094 0.138 0.000 1.031 5 V CA -0.437 61.951 62.300 0.146 0.000 0.871 5 V CB 1.799 33.705 31.823 0.138 0.000 0.988 5 V HN 0.925 nan 8.190 nan 0.000 0.432 6 A N 3.976 126.910 122.820 0.190 0.000 2.574 6 A HA 0.829 5.702 4.320 0.923 0.000 0.297 6 A C -1.440 176.289 177.584 0.243 0.000 1.062 6 A CA -0.514 51.638 52.037 0.191 0.000 0.686 6 A CB 2.082 21.163 19.000 0.134 0.000 1.285 6 A HN 0.593 nan 8.150 nan 0.000 0.403 7 V N 2.742 122.839 119.914 0.304 0.000 2.311 7 V HA 0.346 5.020 4.120 0.923 0.000 0.275 7 V C 0.036 176.242 176.094 0.186 0.000 1.022 7 V CA -0.310 62.146 62.300 0.260 0.000 0.830 7 V CB 0.835 32.853 31.823 0.325 0.000 1.012 7 V HN 0.960 nan 8.190 nan 0.000 0.452 8 E N 5.345 125.609 120.200 0.106 0.000 2.266 8 E HA 0.606 5.509 4.350 0.923 0.000 0.277 8 E C -1.321 175.228 176.600 -0.086 0.000 1.018 8 E CA -0.940 55.480 56.400 0.034 0.000 0.840 8 E CB 1.531 31.263 29.700 0.053 0.000 1.082 8 E HN 0.316 nan 8.360 nan 0.000 0.395 9 L N 3.063 124.190 121.223 -0.161 0.000 2.297 9 L HA 0.250 5.144 4.340 0.923 0.000 0.277 9 L C -0.682 176.171 176.870 -0.027 0.000 1.040 9 L CA -0.286 54.334 54.840 -0.368 0.000 0.867 9 L CB 0.764 42.409 42.059 -0.691 0.000 1.244 9 L HN 0.613 nan 8.230 nan 0.000 0.433 10 D N 1.140 121.516 120.400 -0.040 0.000 2.412 10 D HA 0.167 5.361 4.640 0.923 0.000 0.224 10 D C 1.158 177.518 176.300 0.101 0.000 1.093 10 D CA -0.079 53.871 54.000 -0.083 0.000 0.850 10 D CB 1.382 41.870 40.800 -0.519 0.000 1.046 10 D HN 0.595 nan 8.370 nan 0.000 0.507 11 T N 0.983 115.692 114.554 0.259 0.000 3.085 11 T HA -0.008 4.895 4.350 0.923 0.000 0.263 11 T C 0.617 175.509 174.700 0.320 0.000 1.127 11 T CA 0.320 62.588 62.100 0.280 0.000 1.103 11 T CB -0.170 68.850 68.868 0.255 0.000 0.921 11 T HN 0.385 nan 8.240 nan 0.000 0.510 12 Y N 2.101 122.470 120.300 0.116 0.000 2.327 12 Y HA 0.458 5.561 4.550 0.922 0.000 0.325 12 Y C -3.075 172.844 175.900 0.033 0.000 0.999 12 Y CA -3.048 55.052 58.100 -0.001 0.000 1.195 12 Y CB 1.966 40.424 38.460 -0.005 0.000 1.132 12 Y HN -0.064 nan 8.280 nan 0.000 0.455 13 P HA 0.123 nan 4.420 nan 0.000 0.269 13 P C -1.312 175.703 177.300 -0.476 0.000 1.263 13 P CA 0.287 63.150 63.100 -0.395 0.000 0.813 13 P CB 0.158 31.619 31.700 -0.398 0.000 0.868 14 N N 1.331 119.949 118.700 -0.136 0.000 3.105 14 N HA 0.073 5.367 4.740 0.923 0.000 0.256 14 N C 1.110 176.576 175.510 -0.073 0.000 1.174 14 N CA -0.224 52.814 53.050 -0.021 0.000 1.030 14 N CB 0.143 38.696 38.487 0.110 0.000 1.305 14 N HN 0.327 nan 8.380 nan 0.000 0.509 15 T N -2.940 111.542 114.554 -0.120 0.000 3.072 15 T HA -0.076 4.827 4.350 0.923 0.000 0.266 15 T C 0.902 175.553 174.700 -0.081 0.000 1.127 15 T CA 0.795 62.818 62.100 -0.129 0.000 1.107 15 T CB -0.013 68.772 68.868 -0.138 0.000 0.910 15 T HN 0.153 nan 8.240 nan 0.000 0.513 16 D N 1.723 122.096 120.400 -0.046 0.000 2.312 16 D HA 0.093 5.286 4.640 0.923 0.000 0.211 16 D C 1.259 177.539 176.300 -0.033 0.000 0.964 16 D CA 0.656 54.638 54.000 -0.030 0.000 0.877 16 D CB -0.177 40.619 40.800 -0.007 0.000 0.924 16 D HN 0.784 nan 8.370 nan 0.000 0.515 17 I N -5.233 115.314 120.570 -0.039 0.000 3.491 17 I HA 0.545 5.269 4.170 0.923 0.000 0.332 17 I C 1.018 177.095 176.117 -0.067 0.000 1.565 17 I CA -0.382 60.892 61.300 -0.044 0.000 1.050 17 I CB 0.666 38.649 38.000 -0.028 0.000 1.348 17 I HN -0.024 nan 8.210 nan 0.000 0.506 18 G N 0.339 109.088 108.800 -0.085 0.000 2.213 18 G HA2 -0.240 4.274 3.960 0.923 0.000 0.236 18 G HA3 -0.240 4.274 3.960 0.923 0.000 0.236 18 G C -0.130 174.674 174.900 -0.161 0.000 0.991 18 G CA 0.051 45.086 45.100 -0.108 0.000 0.629 18 G HN 0.475 nan 8.290 nan 0.000 0.517 19 D N 2.725 123.021 120.400 -0.174 0.000 2.449 19 D HA 0.394 5.588 4.640 0.923 0.000 0.236 19 D C -1.161 174.872 176.300 -0.444 0.000 1.149 19 D CA -0.487 53.320 54.000 -0.322 0.000 0.878 19 D CB 1.088 41.765 40.800 -0.205 0.000 1.198 19 D HN 0.291 nan 8.370 nan 0.000 0.446 20 P HA 0.062 nan 4.420 nan 0.000 0.275 20 P C -0.487 176.313 177.300 -0.833 0.000 1.266 20 P CA -0.421 62.200 63.100 -0.797 0.000 0.793 20 P CB 0.444 31.476 31.700 -1.113 0.000 1.074 21 S N -0.335 114.875 115.700 -0.817 0.000 2.979 21 S HA 0.471 5.494 4.470 0.923 0.000 0.210 21 S C -0.592 173.878 174.600 -0.217 0.000 1.364 21 S CA -0.534 57.427 58.200 -0.398 0.000 1.208 21 S CB -1.394 61.691 63.200 -0.192 0.000 1.167 21 S HN 0.471 nan 8.310 nan 0.000 0.519 22 Y N -3.939 116.375 120.300 0.023 0.000 2.620 22 Y HA 0.625 5.728 4.550 0.922 0.000 0.331 22 Y C -3.476 172.576 175.900 0.253 0.000 1.173 22 Y CA -2.900 55.260 58.100 0.100 0.000 1.076 22 Y CB -0.363 38.153 38.460 0.092 0.000 1.336 22 Y HN -0.035 nan 8.280 nan 0.000 0.459 23 P HA 0.103 nan 4.420 nan 0.000 0.265 23 P C -0.766 176.931 177.300 0.662 0.000 1.187 23 P CA 0.995 64.347 63.100 0.421 0.000 0.766 23 P CB 0.177 31.971 31.700 0.156 0.000 0.820 24 H N 1.271 120.673 119.070 0.553 0.000 3.037 24 H HA 0.557 5.667 4.556 0.923 0.000 0.355 24 H C -0.504 175.047 175.328 0.372 0.000 1.263 24 H CA -1.253 55.095 56.048 0.500 0.000 1.129 24 H CB 0.675 30.654 29.762 0.362 0.000 1.861 24 H HN 0.314 nan 8.280 nan 0.000 0.546 25 I N -0.432 120.277 120.570 0.232 0.000 2.498 25 I HA 0.870 5.594 4.170 0.923 0.000 0.301 25 I C 0.022 176.222 176.117 0.138 0.000 0.984 25 I CA -0.684 60.617 61.300 0.001 0.000 1.204 25 I CB 1.987 39.870 38.000 -0.194 0.000 1.362 25 I HN 0.774 nan 8.210 nan 0.000 0.471 26 G N 5.120 113.979 108.800 0.099 0.000 2.692 26 G HA2 0.681 5.195 3.960 0.923 0.000 0.291 26 G HA3 0.681 5.195 3.960 0.923 0.000 0.291 26 G C -1.524 173.437 174.900 0.101 0.000 1.423 26 G CA -0.821 44.361 45.100 0.137 0.000 0.843 26 G HN 0.643 nan 8.290 nan 0.000 0.486 27 I N 1.358 121.968 120.570 0.067 0.000 2.355 27 I HA 0.271 4.994 4.170 0.923 0.000 0.288 27 I C -1.141 174.981 176.117 0.009 0.000 0.999 27 I CA -0.742 60.601 61.300 0.071 0.000 1.163 27 I CB 1.934 39.980 38.000 0.078 0.000 1.316 27 I HN 0.210 nan 8.210 nan 0.000 0.454 28 D N 7.973 128.428 120.400 0.092 0.000 2.349 28 D HA 0.399 5.593 4.640 0.923 0.000 0.232 28 D C -0.267 176.116 176.300 0.138 0.000 1.071 28 D CA -0.143 53.918 54.000 0.102 0.000 0.832 28 D CB 2.103 43.052 40.800 0.248 0.000 1.086 28 D HN 0.182 nan 8.370 nan 0.000 0.504 29 I N 2.813 123.415 120.570 0.053 0.000 2.460 29 I HA 0.131 4.854 4.170 0.923 0.000 0.277 29 I C 0.718 176.889 176.117 0.091 0.000 1.057 29 I CA -0.388 60.971 61.300 0.097 0.000 1.179 29 I CB 0.397 38.454 38.000 0.096 0.000 1.329 29 I HN 0.404 nan 8.210 nan 0.000 0.478 30 K N 1.446 121.959 120.400 0.189 0.000 3.341 30 K HA -0.181 4.693 4.320 0.923 0.000 0.305 30 K C 0.208 176.828 176.600 0.033 0.000 1.270 30 K CA 0.787 57.194 56.287 0.199 0.000 0.897 30 K CB -1.034 31.536 32.500 0.116 0.000 1.264 30 K HN 0.624 nan 8.250 nan 0.000 0.468 31 S N -0.705 114.845 115.700 -0.250 0.000 2.542 31 S HA 0.306 5.329 4.470 0.923 0.000 0.276 31 S C 0.266 174.195 174.600 -1.118 0.000 1.148 31 S CA -0.271 57.469 58.200 -0.768 0.000 0.886 31 S CB 2.337 65.328 63.200 -0.349 0.000 1.109 31 S HN 0.036 nan 8.310 nan 0.000 0.458 32 V N 3.886 122.939 119.914 -1.435 0.000 2.913 32 V HA 0.157 4.831 4.120 0.923 0.000 0.260 32 V C 1.041 176.991 176.094 -0.240 0.000 1.098 32 V CA 1.353 63.283 62.300 -0.617 0.000 1.121 32 V CB -0.534 31.119 31.823 -0.283 0.000 0.714 32 V HN 0.698 nan 8.190 nan 0.000 0.487 33 R N 1.358 121.697 120.500 -0.269 0.000 2.419 33 R HA 0.245 5.139 4.340 0.923 0.000 0.305 33 R C 0.520 176.738 176.300 -0.137 0.000 1.242 33 R CA -0.107 55.899 56.100 -0.157 0.000 1.105 33 R CB 0.344 30.554 30.300 -0.150 0.000 1.116 33 R HN 0.339 nan 8.270 nan 0.000 0.523 34 S N 2.427 118.078 115.700 -0.082 0.000 2.553 34 S HA -0.061 4.962 4.470 0.923 0.000 0.293 34 S C 1.261 175.773 174.600 -0.146 0.000 1.296 34 S CA 0.049 58.204 58.200 -0.076 0.000 1.046 34 S CB 0.595 63.800 63.200 0.008 0.000 0.810 34 S HN 0.450 nan 8.310 nan 0.000 0.505 35 K N 1.568 121.807 120.400 -0.268 0.000 2.243 35 K HA 0.178 5.052 4.320 0.923 0.000 0.201 35 K C 0.326 176.742 176.600 -0.307 0.000 1.051 35 K CA 1.062 57.086 56.287 -0.437 0.000 0.970 35 K CB 0.090 31.913 32.500 -1.127 0.000 0.755 35 K HN 0.472 nan 8.250 nan 0.000 0.465 36 K N 0.446 120.729 120.400 -0.195 0.000 2.523 36 K HA 0.224 5.097 4.320 0.923 0.000 0.257 36 K C -0.944 175.678 176.600 0.036 0.000 0.932 36 K CA -0.336 55.943 56.287 -0.014 0.000 0.812 36 K CB 2.442 35.002 32.500 0.099 0.000 1.326 36 K HN 0.055 nan 8.250 nan 0.000 0.433 37 T N -1.603 113.003 114.554 0.086 0.000 2.901 37 T HA 0.868 5.771 4.350 0.923 0.000 0.293 37 T C -1.094 173.721 174.700 0.191 0.000 1.084 37 T CA -0.907 61.287 62.100 0.158 0.000 1.008 37 T CB 2.003 70.963 68.868 0.153 0.000 1.170 37 T HN 0.553 nan 8.240 nan 0.000 0.509 38 A N 1.309 124.276 122.820 0.245 0.000 2.414 38 A HA 0.741 5.615 4.320 0.923 0.000 0.306 38 A C -0.265 177.518 177.584 0.332 0.000 1.054 38 A CA -1.061 51.114 52.037 0.229 0.000 0.724 38 A CB 1.453 20.545 19.000 0.153 0.000 1.267 38 A HN 1.097 nan 8.150 nan 0.000 0.418 39 K N 0.990 121.499 120.400 0.183 0.000 2.489 39 K HA 0.160 5.034 4.320 0.923 0.000 0.278 39 K C -1.114 175.649 176.600 0.271 0.000 1.000 39 K CA 0.308 56.620 56.287 0.041 0.000 1.012 39 K CB 0.380 32.507 32.500 -0.622 0.000 0.903 39 K HN 0.649 nan 8.250 nan 0.000 0.485 40 W N 5.587 126.972 121.300 0.141 0.000 2.781 40 W HA 0.253 5.468 4.660 0.925 0.000 0.333 40 W C -1.367 175.235 176.519 0.139 0.000 1.047 40 W CA -1.156 56.275 57.345 0.142 0.000 1.236 40 W CB 0.810 30.371 29.460 0.168 0.000 1.394 40 W HN 0.636 nan 8.180 nan 0.000 0.466 41 N N 7.414 126.048 118.700 -0.109 0.000 2.469 41 N HA 0.085 5.378 4.740 0.923 0.000 0.239 41 N C -0.097 174.976 175.510 -0.728 0.000 1.053 41 N CA -0.289 52.563 53.050 -0.330 0.000 0.937 41 N CB 0.430 38.831 38.487 -0.144 0.000 1.163 41 N HN 0.468 nan 8.380 nan 0.000 0.509 42 M N 3.256 122.179 119.600 -1.129 0.000 2.217 42 M HA 0.032 5.065 4.480 0.923 0.000 0.352 42 M C -0.636 175.339 176.300 -0.541 0.000 1.376 42 M CA 0.489 55.160 55.300 -1.048 0.000 1.107 42 M CB 0.445 32.389 32.600 -1.094 0.000 1.723 42 M HN 0.515 nan 8.290 nan 0.000 0.461 43 Q N 4.403 123.808 119.800 -0.658 0.000 2.390 43 Q HA 0.211 5.105 4.340 0.923 0.000 0.249 43 Q C -0.131 175.667 176.000 -0.337 0.000 0.996 43 Q CA -0.314 55.086 55.803 -0.672 0.000 0.899 43 Q CB 0.530 28.586 28.738 -1.137 0.000 1.216 43 Q HN 0.607 nan 8.270 nan 0.000 0.465 44 N N 1.689 120.267 118.700 -0.203 0.000 2.374 44 N HA -0.113 5.181 4.740 0.923 0.000 0.269 44 N C 0.680 176.163 175.510 -0.046 0.000 1.310 44 N CA 1.336 54.333 53.050 -0.088 0.000 0.877 44 N CB 0.301 38.735 38.487 -0.089 0.000 1.096 44 N HN 0.959 nan 8.380 nan 0.000 0.484 45 G N 2.360 111.176 108.800 0.027 0.000 2.148 45 G HA2 -0.234 4.279 3.960 0.923 0.000 0.254 45 G HA3 -0.234 4.279 3.960 0.923 0.000 0.254 45 G C -0.131 174.798 174.900 0.049 0.000 0.981 45 G CA 0.226 45.352 45.100 0.042 0.000 0.670 45 G HN 0.582 nan 8.290 nan 0.000 0.528 46 K N -0.190 120.246 120.400 0.060 0.000 2.123 46 K HA 0.664 5.538 4.320 0.923 0.000 0.248 46 K C 0.190 176.919 176.600 0.216 0.000 0.969 46 K CA -0.848 55.497 56.287 0.097 0.000 0.882 46 K CB 2.145 34.634 32.500 -0.020 0.000 1.080 46 K HN 0.065 nan 8.250 nan 0.000 0.441 47 V N 1.661 121.659 119.914 0.140 0.000 2.385 47 V HA 0.314 4.988 4.120 0.923 0.000 0.269 47 V C 0.694 176.644 176.094 -0.240 0.000 1.043 47 V CA -0.451 61.825 62.300 -0.040 0.000 0.906 47 V CB 0.929 32.734 31.823 -0.029 0.000 0.995 47 V HN 0.839 nan 8.190 nan 0.000 0.467 48 G N 3.282 111.523 108.800 -0.932 0.000 2.434 48 G HA2 0.627 5.140 3.960 0.923 0.000 0.330 48 G HA3 0.627 5.140 3.960 0.923 0.000 0.330 48 G C -0.530 173.644 174.900 -1.210 0.000 1.155 48 G CA -0.407 43.773 45.100 -1.534 0.000 0.917 48 G HN 0.559 nan 8.290 nan 0.000 0.493 49 T N 0.354 114.512 114.554 -0.659 0.000 2.812 49 T HA 0.622 5.526 4.350 0.923 0.000 0.282 49 T C -0.031 174.456 174.700 -0.355 0.000 0.990 49 T CA -0.133 61.716 62.100 -0.419 0.000 0.960 49 T CB 1.561 70.234 68.868 -0.325 0.000 0.948 49 T HN 0.849 nan 8.240 nan 0.000 0.438 50 A N 3.258 125.764 122.820 -0.522 0.000 2.288 50 A HA 0.683 5.556 4.320 0.923 0.000 0.320 50 A C -0.835 176.388 177.584 -0.601 0.000 1.217 50 A CA -0.609 51.041 52.037 -0.645 0.000 0.840 50 A CB 0.180 18.470 19.000 -1.184 0.000 1.179 50 A HN 0.975 nan 8.150 nan 0.000 0.504 51 H N 1.145 120.098 119.070 -0.194 0.000 2.539 51 H HA 0.560 5.669 4.556 0.921 0.000 0.332 51 H C -1.011 174.279 175.328 -0.062 0.000 1.031 51 H CA -0.175 55.812 56.048 -0.102 0.000 1.206 51 H CB 1.439 31.157 29.762 -0.073 0.000 1.446 51 H HN 0.559 nan 8.280 nan 0.000 0.496 52 I N 4.560 125.179 120.570 0.081 0.000 2.433 52 I HA 0.325 5.048 4.170 0.923 0.000 0.292 52 I C -0.601 175.560 176.117 0.074 0.000 1.001 52 I CA -0.163 61.197 61.300 0.100 0.000 1.119 52 I CB 1.428 39.508 38.000 0.134 0.000 1.289 52 I HN 0.469 nan 8.210 nan 0.000 0.438 53 I N 6.258 126.846 120.570 0.031 0.000 2.478 53 I HA 0.260 4.983 4.170 0.923 0.000 0.287 53 I C -1.445 174.582 176.117 -0.150 0.000 1.042 53 I CA -0.804 60.448 61.300 -0.081 0.000 1.067 53 I CB 1.662 39.614 38.000 -0.081 0.000 1.233 53 I HN 0.434 nan 8.210 nan 0.000 0.431 54 Y N 7.005 126.937 120.300 -0.612 0.000 2.334 54 Y HA 0.425 5.528 4.550 0.921 0.000 0.336 54 Y C -0.241 175.407 175.900 -0.420 0.000 0.960 54 Y CA -0.829 56.875 58.100 -0.660 0.000 1.164 54 Y CB 0.964 38.629 38.460 -1.325 0.000 1.155 54 Y HN 0.548 nan 8.280 nan 0.000 0.478 55 N N 3.518 121.738 118.700 -0.799 0.000 2.462 55 N HA 0.035 5.328 4.740 0.923 0.000 0.242 55 N C 0.689 175.621 175.510 -0.964 0.000 1.010 55 N CA 0.476 53.140 53.050 -0.643 0.000 0.939 55 N CB 1.370 39.629 38.487 -0.379 0.000 1.127 55 N HN 0.716 nan 8.380 nan 0.000 0.509 56 S N 2.748 118.007 115.700 -0.735 0.000 2.423 56 S HA -0.071 4.953 4.470 0.923 0.000 0.231 56 S C 1.373 175.825 174.600 -0.247 0.000 1.014 56 S CA 1.099 59.023 58.200 -0.459 0.000 0.965 56 S CB -0.035 63.119 63.200 -0.077 0.000 0.785 56 S HN 0.308 nan 8.310 nan 0.000 0.495 57 V N 1.169 120.950 119.914 -0.222 0.000 2.446 57 V HA 0.169 4.842 4.120 0.923 0.000 0.244 57 V C 2.783 178.787 176.094 -0.149 0.000 1.039 57 V CA 1.508 63.724 62.300 -0.141 0.000 1.045 57 V CB -1.260 30.494 31.823 -0.116 0.000 0.681 57 V HN 0.616 nan 8.190 nan 0.000 0.459 58 G N -1.053 107.629 108.800 -0.197 0.000 2.650 58 G HA2 -0.099 4.415 3.960 0.923 0.000 0.214 58 G HA3 -0.099 4.415 3.960 0.923 0.000 0.214 58 G C 0.785 175.579 174.900 -0.177 0.000 1.136 58 G CA -0.010 44.988 45.100 -0.169 0.000 0.789 58 G HN 0.512 nan 8.290 nan 0.000 0.536 59 K N -0.622 119.635 120.400 -0.238 0.000 3.311 59 K HA -0.225 4.648 4.320 0.923 0.000 0.270 59 K C 0.175 176.719 176.600 -0.092 0.000 0.927 59 K CA 0.553 56.746 56.287 -0.157 0.000 0.706 59 K CB -0.796 31.669 32.500 -0.058 0.000 1.418 59 K HN 0.511 nan 8.250 nan 0.000 0.459 60 R N 1.251 121.645 120.500 -0.176 0.000 2.538 60 R HA 0.358 5.252 4.340 0.923 0.000 0.292 60 R C -1.576 174.736 176.300 0.021 0.000 1.008 60 R CA -0.893 55.173 56.100 -0.057 0.000 0.896 60 R CB 1.002 31.249 30.300 -0.088 0.000 1.187 60 R HN 0.128 nan 8.270 nan 0.000 0.440 61 L N 3.097 124.454 121.223 0.224 0.000 2.272 61 L HA 0.537 5.431 4.340 0.923 0.000 0.289 61 L C -1.254 175.726 176.870 0.183 0.000 1.032 61 L CA 0.309 55.321 54.840 0.285 0.000 0.810 61 L CB 1.857 44.144 42.059 0.380 0.000 1.205 61 L HN 0.579 nan 8.230 nan 0.000 0.422 62 S N 3.463 119.232 115.700 0.115 0.000 2.536 62 S HA 0.969 5.992 4.470 0.923 0.000 0.298 62 S C -0.886 173.768 174.600 0.091 0.000 1.083 62 S CA -0.396 57.855 58.200 0.084 0.000 0.995 62 S CB 1.836 65.051 63.200 0.025 0.000 1.058 62 S HN 0.940 nan 8.310 nan 0.000 0.488 63 A N 1.709 124.576 122.820 0.079 0.000 2.455 63 A HA 0.795 5.669 4.320 0.923 0.000 0.300 63 A C -1.157 176.444 177.584 0.029 0.000 1.040 63 A CA -0.728 51.345 52.037 0.061 0.000 0.697 63 A CB 1.109 20.150 19.000 0.069 0.000 1.265 63 A HN 0.759 nan 8.150 nan 0.000 0.407 64 V N 0.261 120.190 119.914 0.023 0.000 2.735 64 V HA 0.820 5.494 4.120 0.923 0.000 0.310 64 V C -0.460 175.604 176.094 -0.049 0.000 1.061 64 V CA -0.852 61.456 62.300 0.013 0.000 0.913 64 V CB 1.459 33.321 31.823 0.065 0.000 1.005 64 V HN 0.696 nan 8.190 nan 0.000 0.428 65 V N 3.155 123.011 119.914 -0.096 0.000 2.531 65 V HA 0.832 5.506 4.120 0.923 0.000 0.301 65 V C 0.059 176.155 176.094 0.003 0.000 1.034 65 V CA -0.001 62.208 62.300 -0.152 0.000 0.865 65 V CB 1.796 33.349 31.823 -0.451 0.000 0.995 65 V HN 1.228 nan 8.190 nan 0.000 0.424 66 S N 3.971 119.645 115.700 -0.044 0.000 2.661 66 S HA 0.877 5.901 4.470 0.923 0.000 0.285 66 S C -1.537 172.960 174.600 -0.173 0.000 1.138 66 S CA -0.754 57.464 58.200 0.031 0.000 0.855 66 S CB 2.102 65.344 63.200 0.069 0.000 1.136 66 S HN 0.404 nan 8.310 nan 0.000 0.484 67 Y N -0.229 120.130 120.300 0.098 0.000 2.605 67 Y HA 0.511 5.616 4.550 0.925 0.000 0.343 67 Y C -2.020 173.899 175.900 0.031 0.000 1.036 67 Y CA -2.070 56.057 58.100 0.046 0.000 1.065 67 Y CB 1.726 40.226 38.460 0.067 0.000 1.288 67 Y HN 0.425 nan 8.280 nan 0.000 0.481 68 P HA -0.167 nan 4.420 nan 0.000 0.219 68 P C 0.888 178.243 177.300 0.091 0.000 1.146 68 P CA 1.686 64.849 63.100 0.104 0.000 0.808 68 P CB 0.202 31.952 31.700 0.083 0.000 0.779 69 N N -0.649 118.112 118.700 0.103 0.000 2.571 69 N HA -0.049 5.244 4.740 0.923 0.000 0.189 69 N C 1.335 176.889 175.510 0.074 0.000 1.154 69 N CA 1.427 54.519 53.050 0.069 0.000 0.907 69 N CB -0.963 37.550 38.487 0.043 0.000 0.977 69 N HN 0.232 nan 8.380 nan 0.000 0.449 70 G N -0.381 108.479 108.800 0.099 0.000 2.213 70 G HA2 -0.268 4.245 3.960 0.923 0.000 0.236 70 G HA3 -0.268 4.245 3.960 0.923 0.000 0.236 70 G C -0.477 174.489 174.900 0.109 0.000 0.991 70 G CA 0.097 45.249 45.100 0.088 0.000 0.629 70 G HN 0.531 nan 8.290 nan 0.000 0.517 71 D N 1.715 122.199 120.400 0.140 0.000 2.434 71 D HA 0.504 5.697 4.640 0.923 0.000 0.252 71 D C 0.688 177.123 176.300 0.224 0.000 1.185 71 D CA 1.328 55.425 54.000 0.161 0.000 0.886 71 D CB 0.655 41.552 40.800 0.161 0.000 1.148 71 D HN 0.613 nan 8.370 nan 0.000 0.483 72 S N 1.314 117.125 115.700 0.185 0.000 2.599 72 S HA 0.876 5.900 4.470 0.923 0.000 0.287 72 S C -0.898 173.820 174.600 0.196 0.000 1.105 72 S CA -1.088 57.227 58.200 0.191 0.000 0.899 72 S CB 2.051 65.322 63.200 0.118 0.000 1.100 72 S HN 0.424 nan 8.310 nan 0.000 0.482 73 A N 1.393 124.325 122.820 0.187 0.000 2.371 73 A HA 0.877 5.750 4.320 0.923 0.000 0.311 73 A C -0.060 177.565 177.584 0.069 0.000 1.068 73 A CA -0.676 51.453 52.037 0.153 0.000 0.744 73 A CB 1.285 20.427 19.000 0.236 0.000 1.239 73 A HN 1.426 nan 8.150 nan 0.000 0.435 74 T N -1.179 113.417 114.554 0.070 0.000 2.863 74 T HA 0.720 5.623 4.350 0.923 0.000 0.285 74 T C -0.934 173.806 174.700 0.067 0.000 1.009 74 T CA -0.773 61.358 62.100 0.053 0.000 0.989 74 T CB 1.386 70.281 68.868 0.045 0.000 1.004 74 T HN 1.578 nan 8.240 nan 0.000 0.455 75 V N 1.315 121.270 119.914 0.068 0.000 2.888 75 V HA 0.832 5.506 4.120 0.923 0.000 0.309 75 V C -1.095 175.061 176.094 0.103 0.000 1.114 75 V CA -0.302 62.053 62.300 0.092 0.000 0.940 75 V CB 2.421 34.305 31.823 0.102 0.000 1.021 75 V HN 1.201 nan 8.190 nan 0.000 0.426 76 S N 4.055 119.831 115.700 0.126 0.000 2.541 76 S HA 0.793 5.816 4.470 0.923 0.000 0.280 76 S C -2.112 172.623 174.600 0.224 0.000 1.112 76 S CA -0.374 57.908 58.200 0.136 0.000 0.925 76 S CB 1.624 64.872 63.200 0.081 0.000 1.067 76 S HN 0.851 nan 8.310 nan 0.000 0.479 77 Y N 2.022 122.365 120.300 0.072 0.000 2.470 77 Y HA 0.446 5.548 4.550 0.921 0.000 0.341 77 Y C -1.390 174.557 175.900 0.077 0.000 1.021 77 Y CA -1.118 57.026 58.100 0.073 0.000 1.025 77 Y CB 1.290 39.803 38.460 0.088 0.000 1.266 77 Y HN 0.518 nan 8.280 nan 0.000 0.448 78 D N 4.593 124.701 120.400 -0.488 0.000 2.325 78 D HA 0.451 5.644 4.640 0.923 0.000 0.251 78 D C -1.086 174.885 176.300 -0.548 0.000 1.196 78 D CA 0.560 54.328 54.000 -0.387 0.000 0.866 78 D CB 1.522 42.163 40.800 -0.265 0.000 1.101 78 D HN 0.381 nan 8.370 nan 0.000 0.476 79 V N 2.336 122.138 119.914 -0.188 0.000 3.023 79 V HA 0.215 4.889 4.120 0.923 0.000 0.294 79 V C -1.895 174.259 176.094 0.101 0.000 1.324 79 V CA -0.847 61.418 62.300 -0.059 0.000 0.979 79 V CB 2.661 34.542 31.823 0.097 0.000 1.093 79 V HN 0.346 nan 8.190 nan 0.000 0.434 80 D N 5.223 125.649 120.400 0.044 0.000 2.412 80 D HA 0.319 5.513 4.640 0.923 0.000 0.224 80 D C 0.664 176.943 176.300 -0.035 0.000 1.093 80 D CA -0.370 53.658 54.000 0.048 0.000 0.850 80 D CB 1.714 42.494 40.800 -0.033 0.000 1.046 80 D HN 0.355 nan 8.370 nan 0.000 0.507 81 L N 3.294 124.489 121.223 -0.047 0.000 2.362 81 L HA -0.036 4.857 4.340 0.923 0.000 0.219 81 L C 1.423 178.058 176.870 -0.391 0.000 1.134 81 L CA 1.018 55.735 54.840 -0.205 0.000 0.807 81 L CB -0.672 41.139 42.059 -0.413 0.000 0.927 81 L HN 0.410 nan 8.230 nan 0.000 0.447 82 D N -0.281 119.738 120.400 -0.634 0.000 2.182 82 D HA -0.159 5.035 4.640 0.923 0.000 0.201 82 D C 1.562 177.302 176.300 -0.934 0.000 0.986 82 D CA 0.933 54.069 54.000 -1.441 0.000 0.847 82 D CB -0.058 40.142 40.800 -1.000 0.000 0.942 82 D HN 0.302 nan 8.370 nan 0.000 0.467 83 N N -0.514 117.937 118.700 -0.415 0.000 2.336 83 N HA 0.017 5.311 4.740 0.923 0.000 0.189 83 N C 1.214 176.681 175.510 -0.071 0.000 1.113 83 N CA 0.116 53.051 53.050 -0.191 0.000 0.858 83 N CB 1.182 39.602 38.487 -0.112 0.000 0.970 83 N HN 0.133 nan 8.380 nan 0.000 0.471 84 V N -0.138 119.738 119.914 -0.065 0.000 2.950 84 V HA 0.243 4.917 4.120 0.923 0.000 0.231 84 V C 0.850 177.007 176.094 0.106 0.000 1.205 84 V CA 0.241 62.562 62.300 0.034 0.000 1.239 84 V CB 0.400 32.248 31.823 0.042 0.000 1.050 84 V HN -0.019 nan 8.190 nan 0.000 0.498 85 L N 2.580 123.890 121.223 0.144 0.000 2.379 85 L HA 0.403 5.297 4.340 0.923 0.000 0.269 85 L C -2.206 174.971 176.870 0.512 0.000 1.084 85 L CA -1.669 53.334 54.840 0.273 0.000 0.802 85 L CB 1.054 43.268 42.059 0.258 0.000 1.175 85 L HN 0.151 nan 8.230 nan 0.000 0.448 86 P HA 0.065 nan 4.420 nan 0.000 0.274 86 P C -0.032 177.362 177.300 0.157 0.000 1.246 86 P CA -0.320 62.962 63.100 0.304 0.000 0.795 86 P CB 0.827 32.631 31.700 0.174 0.000 1.006 87 E N 0.058 120.092 120.200 -0.277 0.000 2.085 87 E HA -0.163 4.741 4.350 0.923 0.000 0.194 87 E C -0.145 176.199 176.600 -0.427 0.000 0.994 87 E CA 1.499 57.411 56.400 -0.813 0.000 0.801 87 E CB -0.025 29.239 29.700 -0.727 0.000 0.743 87 E HN 0.488 nan 8.360 nan 0.000 0.453 88 W N 0.474 121.688 121.300 -0.144 0.000 2.478 88 W HA 0.339 5.528 4.660 0.882 0.000 0.318 88 W C -0.358 176.144 176.519 -0.030 0.000 1.062 88 W CA -0.737 56.555 57.345 -0.088 0.000 1.210 88 W CB 1.355 30.721 29.460 -0.157 0.000 1.325 88 W HN -0.245 nan 8.180 nan 0.000 0.496 89 V N 0.613 120.663 119.914 0.226 0.000 3.130 89 V HA 0.674 5.348 4.120 0.923 0.000 0.310 89 V C -0.564 175.584 176.094 0.090 0.000 1.158 89 V CA -1.825 60.540 62.300 0.109 0.000 1.029 89 V CB 2.060 33.898 31.823 0.025 0.000 1.057 89 V HN 0.552 nan 8.190 nan 0.000 0.436 90 R N 0.746 121.247 120.500 0.001 0.000 2.604 90 R HA 0.809 5.702 4.340 0.923 0.000 0.287 90 R C -0.781 175.377 176.300 -0.237 0.000 0.970 90 R CA -0.539 55.527 56.100 -0.057 0.000 0.946 90 R CB 2.113 32.382 30.300 -0.051 0.000 1.127 90 R HN 0.969 nan 8.270 nan 0.000 0.473 91 V N -1.144 118.615 119.914 -0.258 0.000 2.667 91 V HA 0.997 5.671 4.120 0.923 0.000 0.308 91 V C 0.105 176.003 176.094 -0.328 0.000 1.048 91 V CA -0.435 61.583 62.300 -0.470 0.000 0.928 91 V CB 1.653 33.157 31.823 -0.532 0.000 1.004 91 V HN 0.921 nan 8.190 nan 0.000 0.444 92 G N 2.101 110.412 108.800 -0.814 0.000 2.550 92 G HA2 0.597 5.111 3.960 0.923 0.000 0.293 92 G HA3 0.597 5.111 3.960 0.923 0.000 0.293 92 G C -1.943 172.472 174.900 -0.808 0.000 1.402 92 G CA -1.031 43.638 45.100 -0.718 0.000 0.784 92 G HN 0.854 nan 8.290 nan 0.000 0.482 93 L N 0.584 121.454 121.223 -0.589 0.000 2.346 93 L HA 0.764 5.658 4.340 0.923 0.000 0.276 93 L C -0.062 176.745 176.870 -0.104 0.000 1.006 93 L CA -0.850 53.701 54.840 -0.482 0.000 0.817 93 L CB 2.104 43.637 42.059 -0.875 0.000 1.272 93 L HN 0.537 nan 8.230 nan 0.000 0.421 94 S N 1.398 117.025 115.700 -0.122 0.000 2.548 94 S HA 0.930 5.954 4.470 0.923 0.000 0.286 94 S C -1.148 173.333 174.600 -0.199 0.000 1.098 94 S CA -0.318 57.767 58.200 -0.191 0.000 0.930 94 S CB 1.977 64.948 63.200 -0.382 0.000 1.070 94 S HN 0.744 nan 8.310 nan 0.000 0.480 95 A N 1.935 124.654 122.820 -0.168 0.000 2.606 95 A HA 0.894 5.768 4.320 0.923 0.000 0.293 95 A C -0.798 176.730 177.584 -0.094 0.000 1.082 95 A CA -0.530 51.437 52.037 -0.117 0.000 0.685 95 A CB 1.511 20.453 19.000 -0.097 0.000 1.284 95 A HN 1.424 nan 8.150 nan 0.000 0.408 96 S N -0.365 115.302 115.700 -0.055 0.000 2.579 96 S HA 0.896 5.919 4.470 0.923 0.000 0.272 96 S C -0.370 174.220 174.600 -0.016 0.000 1.141 96 S CA 0.099 58.272 58.200 -0.045 0.000 0.843 96 S CB 1.500 64.670 63.200 -0.050 0.000 1.122 96 S HN 2.028 nan 8.310 nan 0.000 0.468 97 T N -1.444 113.098 114.554 -0.021 0.000 2.926 97 T HA 0.925 5.829 4.350 0.923 0.000 0.289 97 T C 0.472 175.148 174.700 -0.040 0.000 1.054 97 T CA -0.204 61.888 62.100 -0.013 0.000 1.015 97 T CB 1.299 70.164 68.868 -0.004 0.000 1.167 97 T HN 1.240 nan 8.240 nan 0.000 0.526 98 G N -0.331 108.430 108.800 -0.064 0.000 3.382 98 G HA2 0.424 4.938 3.960 0.923 0.000 0.183 98 G HA3 0.424 4.938 3.960 0.923 0.000 0.183 98 G C 0.549 175.362 174.900 -0.145 0.000 1.246 98 G CA -0.653 44.385 45.100 -0.104 0.000 0.828 98 G HN 0.691 nan 8.290 nan 0.000 0.728 99 L N -0.263 120.813 121.223 -0.243 0.000 2.201 99 L HA 0.180 5.074 4.340 0.923 0.000 0.212 99 L C 0.397 176.984 176.870 -0.470 0.000 1.105 99 L CA 0.836 55.456 54.840 -0.366 0.000 0.775 99 L CB -0.199 41.570 42.059 -0.483 0.000 0.913 99 L HN 0.264 nan 8.230 nan 0.000 0.440 100 Y N -0.339 119.849 120.300 -0.187 0.000 2.602 100 Y HA 0.450 5.553 4.550 0.922 0.000 0.330 100 Y C 0.190 176.038 175.900 -0.087 0.000 1.114 100 Y CA -1.157 56.866 58.100 -0.129 0.000 1.182 100 Y CB 1.066 39.435 38.460 -0.151 0.000 1.305 100 Y HN -0.125 nan 8.280 nan 0.000 0.502 101 K N 0.033 120.531 120.400 0.162 0.000 2.499 101 K HA 0.761 5.634 4.320 0.923 0.000 0.277 101 K C -1.776 174.879 176.600 0.091 0.000 1.025 101 K CA -0.981 55.358 56.287 0.086 0.000 0.900 101 K CB 3.355 35.886 32.500 0.051 0.000 1.494 101 K HN 0.795 nan 8.250 nan 0.000 0.442 102 E N -0.271 119.973 120.200 0.073 0.000 2.396 102 E HA 0.137 5.040 4.350 0.923 0.000 0.280 102 E C -1.290 175.352 176.600 0.070 0.000 1.065 102 E CA -0.966 55.481 56.400 0.079 0.000 0.831 102 E CB 1.289 31.051 29.700 0.103 0.000 1.272 102 E HN 0.718 nan 8.360 nan 0.000 0.443 103 T N 0.353 114.953 114.554 0.077 0.000 2.919 103 T HA 0.279 5.183 4.350 0.923 0.000 0.302 103 T C -0.010 174.751 174.700 0.102 0.000 1.031 103 T CA -0.558 61.587 62.100 0.076 0.000 1.127 103 T CB 0.236 69.152 68.868 0.080 0.000 0.952 103 T HN 0.444 nan 8.240 nan 0.000 0.540 104 N N 2.741 121.485 118.700 0.072 0.000 2.757 104 N HA 0.198 5.491 4.740 0.923 0.000 0.296 104 N C -0.851 174.692 175.510 0.054 0.000 1.874 104 N CA -0.353 52.740 53.050 0.071 0.000 0.885 104 N CB 1.264 39.758 38.487 0.011 0.000 1.242 104 N HN 0.664 nan 8.380 nan 0.000 0.488 105 T N 1.204 115.827 114.554 0.115 0.000 2.771 105 T HA 0.384 5.287 4.350 0.923 0.000 0.291 105 T C 0.595 175.380 174.700 0.141 0.000 0.954 105 T CA -0.300 61.850 62.100 0.084 0.000 1.045 105 T CB 1.387 70.317 68.868 0.103 0.000 0.917 105 T HN 0.043 nan 8.240 nan 0.000 0.484 106 I N 4.520 125.111 120.570 0.036 0.000 2.321 106 I HA 0.223 4.947 4.170 0.923 0.000 0.291 106 I C 0.423 176.655 176.117 0.190 0.000 0.998 106 I CA -0.789 60.569 61.300 0.096 0.000 1.227 106 I CB 1.188 39.104 38.000 -0.140 0.000 1.368 106 I HN 0.538 nan 8.210 nan 0.000 0.466 107 L N 4.617 126.043 121.223 0.338 0.000 2.463 107 L HA 0.159 5.053 4.340 0.923 0.000 0.219 107 L C 0.804 177.994 176.870 0.534 0.000 1.088 107 L CA 0.591 55.662 54.840 0.384 0.000 0.849 107 L CB -0.271 41.931 42.059 0.238 0.000 1.012 107 L HN 0.762 nan 8.230 nan 0.000 0.468 108 S N -2.786 113.264 115.700 0.583 0.000 2.565 108 S HA 0.597 5.620 4.470 0.923 0.000 0.269 108 S C -2.010 173.053 174.600 0.772 0.000 1.153 108 S CA -0.721 57.812 58.200 0.555 0.000 0.835 108 S CB 1.942 65.333 63.200 0.319 0.000 1.122 108 S HN 0.088 nan 8.310 nan 0.000 0.462 109 W N 2.424 124.042 121.300 0.530 0.000 3.775 109 W HA 0.630 5.867 4.660 0.963 0.000 0.315 109 W C -1.251 175.560 176.519 0.487 0.000 1.169 109 W CA -0.286 57.400 57.345 0.568 0.000 1.266 109 W CB 1.312 31.195 29.460 0.704 0.000 1.269 109 W HN 1.203 nan 8.180 nan 0.000 0.471 110 S N 4.175 119.966 115.700 0.151 0.000 2.638 110 S HA 0.914 5.937 4.470 0.923 0.000 0.302 110 S C -1.462 172.863 174.600 -0.459 0.000 1.096 110 S CA -0.651 57.370 58.200 -0.297 0.000 0.953 110 S CB 2.895 66.010 63.200 -0.142 0.000 1.107 110 S HN 0.709 nan 8.310 nan 0.000 0.503 111 F N 0.113 119.437 119.950 -1.042 0.000 2.628 111 F HA 0.629 5.690 4.527 0.890 0.000 0.309 111 F C -1.512 173.930 175.800 -0.597 0.000 1.108 111 F CA -0.057 57.425 58.000 -0.864 0.000 0.971 111 F CB 1.920 40.108 39.000 -1.355 0.000 1.279 111 F HN 0.756 nan 8.300 nan 0.000 0.441 112 T N 3.488 117.391 114.554 -1.085 0.000 2.928 112 T HA 0.526 5.430 4.350 0.923 0.000 0.296 112 T C -1.343 172.786 174.700 -0.951 0.000 1.000 112 T CA -0.754 60.900 62.100 -0.745 0.000 0.989 112 T CB 1.550 70.237 68.868 -0.301 0.000 1.005 112 T HN 0.615 nan 8.240 nan 0.000 0.442 113 S N 2.654 117.968 115.700 -0.644 0.000 2.500 113 S HA 0.716 5.740 4.470 0.923 0.000 0.301 113 S C -1.294 173.261 174.600 -0.075 0.000 1.092 113 S CA -0.801 57.258 58.200 -0.234 0.000 1.030 113 S CB 0.572 63.802 63.200 0.049 0.000 1.031 113 S HN 0.594 nan 8.310 nan 0.000 0.483 114 K N 3.599 123.995 120.400 -0.007 0.000 2.482 114 K HA 0.476 5.349 4.320 0.923 0.000 0.251 114 K C -1.442 175.165 176.600 0.010 0.000 0.936 114 K CA -0.568 55.713 56.287 -0.011 0.000 0.791 114 K CB 1.896 34.374 32.500 -0.037 0.000 1.213 114 K HN 0.517 nan 8.250 nan 0.000 0.428 115 L N 4.044 125.256 121.223 -0.018 0.000 2.280 115 L HA 0.399 5.293 4.340 0.923 0.000 0.287 115 L C -0.443 176.408 176.870 -0.031 0.000 1.023 115 L CA -0.716 54.100 54.840 -0.041 0.000 0.819 115 L CB 0.991 42.970 42.059 -0.133 0.000 1.212 115 L HN 0.422 nan 8.230 nan 0.000 0.420 116 K N 3.206 123.595 120.400 -0.018 0.000 2.307 116 K HA 0.765 5.638 4.320 0.923 0.000 0.263 116 K C -0.856 175.739 176.600 -0.008 0.000 0.973 116 K CA -0.508 55.770 56.287 -0.015 0.000 0.846 116 K CB 2.510 35.000 32.500 -0.016 0.000 1.100 116 K HN 0.473 nan 8.250 nan 0.000 0.438 117 S N 1.282 116.979 115.700 -0.006 0.000 2.806 117 S HA 0.277 5.301 4.470 0.923 0.000 0.294 117 S C -1.190 173.413 174.600 0.005 0.000 1.239 117 S CA -0.827 57.372 58.200 -0.002 0.000 1.052 117 S CB 0.816 64.016 63.200 -0.000 0.000 1.332 117 S HN 0.633 nan 8.310 nan 0.000 0.516 123 T N 1.918 116.472 114.554 0.000 0.000 2.749 123 T HA 0.506 5.410 4.350 0.923 0.000 0.287 123 T C -0.634 174.070 174.700 0.007 0.000 0.970 123 T CA -0.656 61.442 62.100 -0.004 0.000 0.980 123 T CB 0.618 69.479 68.868 -0.012 0.000 0.924 123 T HN 0.153 nan 8.240 nan 0.000 0.456 124 N N 1.825 120.529 118.700 0.006 0.000 2.473 124 N HA 0.734 6.027 4.740 0.923 0.000 0.291 124 N C -0.722 174.800 175.510 0.020 0.000 1.083 124 N CA -0.511 52.555 53.050 0.028 0.000 0.951 124 N CB 1.481 39.994 38.487 0.044 0.000 1.164 124 N HN 0.831 nan 8.380 nan 0.000 0.480 125 A N 0.973 123.817 122.820 0.040 0.000 2.539 125 A HA 0.758 5.631 4.320 0.923 0.000 0.296 125 A C -1.735 175.892 177.584 0.071 0.000 1.073 125 A CA -0.547 51.507 52.037 0.029 0.000 0.700 125 A CB 1.160 20.158 19.000 -0.004 0.000 1.296 125 A HN 0.542 nan 8.150 nan 0.000 0.405 126 L N 1.330 122.593 121.223 0.065 0.000 2.436 126 L HA 0.788 5.682 4.340 0.923 0.000 0.268 126 L C -1.161 175.717 176.870 0.014 0.000 0.974 126 L CA -0.111 54.796 54.840 0.112 0.000 0.826 126 L CB 1.990 44.193 42.059 0.240 0.000 1.291 126 L HN 0.942 nan 8.230 nan 0.000 0.406 127 H N 4.333 123.333 119.070 -0.117 0.000 2.667 127 H HA 0.726 5.841 4.556 0.933 0.000 0.353 127 H C -1.745 173.445 175.328 -0.230 0.000 1.072 127 H CA -0.668 55.218 56.048 -0.269 0.000 1.214 127 H CB 1.305 30.936 29.762 -0.219 0.000 1.600 127 H HN 0.499 nan 8.280 nan 0.000 0.527 128 F N 3.084 122.521 119.950 -0.855 0.000 2.588 128 F HA 0.683 5.753 4.527 0.905 0.000 0.314 128 F C -1.893 173.272 175.800 -1.057 0.000 1.069 128 F CA -1.388 56.020 58.000 -0.987 0.000 0.931 128 F CB 0.961 39.317 39.000 -1.074 0.000 1.260 128 F HN 0.431 nan 8.300 nan 0.000 0.465 129 V N 3.176 122.686 119.914 -0.673 0.000 2.638 129 V HA 0.653 5.327 4.120 0.923 0.000 0.306 129 V C -1.945 173.853 176.094 -0.494 0.000 1.052 129 V CA -0.816 61.218 62.300 -0.443 0.000 0.885 129 V CB 1.713 33.385 31.823 -0.252 0.000 0.999 129 V HN 0.701 nan 8.190 nan 0.000 0.424 130 F N 6.104 126.023 119.950 -0.052 0.000 2.402 130 F HA 0.579 5.648 4.527 0.904 0.000 0.355 130 F C 1.138 176.794 175.800 -0.241 0.000 1.123 130 F CA -0.556 57.291 58.000 -0.256 0.000 1.021 130 F CB 1.756 40.425 39.000 -0.552 0.000 1.160 130 F HN 0.459 nan 8.300 nan 0.000 0.451 131 N N 1.720 120.389 118.700 -0.051 0.000 2.282 131 N HA 0.016 5.309 4.740 0.923 0.000 0.185 131 N C -0.330 175.173 175.510 -0.011 0.000 1.099 131 N CA 0.256 53.310 53.050 0.008 0.000 0.878 131 N CB 0.546 39.052 38.487 0.031 0.000 0.993 131 N HN 0.725 nan 8.380 nan 0.000 0.481 132 Q N -0.852 118.868 119.800 -0.134 0.000 2.377 132 Q HA 0.512 5.406 4.340 0.923 0.000 0.279 132 Q C -1.741 174.140 176.000 -0.198 0.000 1.049 132 Q CA -0.691 55.094 55.803 -0.030 0.000 0.825 132 Q CB 0.803 29.567 28.738 0.043 0.000 1.401 132 Q HN -0.158 nan 8.270 nan 0.000 0.404 133 F N 0.595 120.629 119.950 0.140 0.000 2.495 133 F HA 0.677 5.753 4.527 0.917 0.000 0.327 133 F C -0.116 175.732 175.800 0.080 0.000 1.103 133 F CA -0.669 57.394 58.000 0.105 0.000 0.949 133 F CB 2.512 41.538 39.000 0.044 0.000 1.142 133 F HN 0.643 nan 8.300 nan 0.000 0.457 134 S N 1.677 117.509 115.700 0.221 0.000 2.646 134 S HA 0.269 5.293 4.470 0.923 0.000 0.276 134 S C 1.019 175.695 174.600 0.126 0.000 1.222 134 S CA -0.981 57.304 58.200 0.141 0.000 1.014 134 S CB 1.665 64.927 63.200 0.103 0.000 0.991 134 S HN 0.572 nan 8.310 nan 0.000 0.533 135 K N 1.098 121.551 120.400 0.088 0.000 2.077 135 K HA -0.174 4.700 4.320 0.923 0.000 0.213 135 K C 0.446 177.078 176.600 0.054 0.000 1.051 135 K CA 1.896 58.220 56.287 0.062 0.000 0.929 135 K CB -0.109 32.419 32.500 0.046 0.000 0.715 135 K HN 0.647 nan 8.250 nan 0.000 0.451 136 D N -0.110 120.322 120.400 0.054 0.000 2.460 136 D HA 0.075 5.269 4.640 0.923 0.000 0.268 136 D C -1.316 175.017 176.300 0.054 0.000 1.153 136 D CA -0.361 53.665 54.000 0.043 0.000 0.929 136 D CB 0.558 41.374 40.800 0.027 0.000 1.015 136 D HN -0.154 nan 8.370 nan 0.000 0.502 137 Q N 2.793 122.636 119.800 0.071 0.000 2.571 137 Q HA 0.201 5.094 4.340 0.923 0.000 0.222 137 Q C 0.638 176.677 176.000 0.065 0.000 1.167 137 Q CA -0.093 55.769 55.803 0.099 0.000 0.966 137 Q CB 0.568 29.393 28.738 0.145 0.000 1.274 137 Q HN 0.309 nan 8.270 nan 0.000 0.552 138 K N 0.969 121.383 120.400 0.024 0.000 2.283 138 K HA -0.090 4.784 4.320 0.923 0.000 0.202 138 K C 0.268 176.801 176.600 -0.112 0.000 1.048 138 K CA 1.148 57.407 56.287 -0.047 0.000 0.948 138 K CB 0.413 32.849 32.500 -0.106 0.000 0.742 138 K HN 0.544 nan 8.250 nan 0.000 0.458 139 D N 0.507 120.883 120.400 -0.040 0.000 2.325 139 D HA 0.004 5.197 4.640 0.923 0.000 0.234 139 D C 0.120 176.414 176.300 -0.010 0.000 1.122 139 D CA 0.111 54.048 54.000 -0.104 0.000 0.850 139 D CB -0.143 40.633 40.800 -0.041 0.000 0.921 139 D HN 0.058 nan 8.370 nan 0.000 0.513 140 L N 0.498 121.766 121.223 0.075 0.000 2.362 140 L HA 0.442 5.335 4.340 0.923 0.000 0.275 140 L C -0.149 176.772 176.870 0.085 0.000 0.998 140 L CA -1.053 53.828 54.840 0.068 0.000 0.820 140 L CB 2.561 44.636 42.059 0.027 0.000 1.270 140 L HN -0.212 nan 8.230 nan 0.000 0.415 141 I N 4.600 125.190 120.570 0.033 0.000 2.294 141 I HA 0.185 4.909 4.170 0.923 0.000 0.295 141 I C -0.136 175.972 176.117 -0.014 0.000 1.098 141 I CA -0.121 61.169 61.300 -0.017 0.000 1.277 141 I CB 0.347 38.280 38.000 -0.113 0.000 1.434 141 I HN 0.324 nan 8.210 nan 0.000 0.498 142 L N 7.266 128.481 121.223 -0.014 0.000 2.331 142 L HA 0.370 5.264 4.340 0.923 0.000 0.278 142 L C 0.039 176.886 176.870 -0.039 0.000 1.106 142 L CA -0.276 54.544 54.840 -0.033 0.000 0.824 142 L CB 0.508 42.545 42.059 -0.036 0.000 1.142 142 L HN 0.586 nan 8.230 nan 0.000 0.443 143 Q N 1.352 121.123 119.800 -0.049 0.000 2.377 143 Q HA 0.546 5.440 4.340 0.923 0.000 0.271 143 Q C 0.527 176.488 176.000 -0.064 0.000 1.077 143 Q CA -0.161 55.609 55.803 -0.054 0.000 0.820 143 Q CB 2.456 31.162 28.738 -0.054 0.000 1.347 143 Q HN 0.821 nan 8.270 nan 0.000 0.444 144 G N 2.175 110.938 108.800 -0.062 0.000 2.622 144 G HA2 -0.346 4.167 3.960 0.923 0.000 0.307 144 G HA3 -0.346 4.167 3.960 0.923 0.000 0.307 144 G C 0.053 174.919 174.900 -0.056 0.000 1.226 144 G CA 0.617 45.679 45.100 -0.063 0.000 0.997 144 G HN 0.749 nan 8.290 nan 0.000 0.551 145 D N 1.975 122.338 120.400 -0.061 0.000 2.339 145 D HA 0.452 5.646 4.640 0.923 0.000 0.217 145 D C 1.356 177.621 176.300 -0.059 0.000 1.050 145 D CA 0.859 54.827 54.000 -0.053 0.000 0.856 145 D CB -0.143 40.627 40.800 -0.050 0.000 0.922 145 D HN 0.834 nan 8.370 nan 0.000 0.518 146 A N 1.123 123.900 122.820 -0.072 0.000 2.492 146 A HA 0.433 5.306 4.320 0.923 0.000 0.254 146 A C 0.787 178.326 177.584 -0.074 0.000 1.091 146 A CA 0.030 52.014 52.037 -0.089 0.000 0.768 146 A CB -0.038 18.898 19.000 -0.107 0.000 1.028 146 A HN 0.150 nan 8.150 nan 0.000 0.498 147 T N -0.315 114.192 114.554 -0.079 0.000 2.906 147 T HA 0.796 5.699 4.350 0.923 0.000 0.295 147 T C -0.078 174.578 174.700 -0.073 0.000 1.075 147 T CA -0.044 62.022 62.100 -0.057 0.000 1.005 147 T CB 1.532 70.379 68.868 -0.035 0.000 1.136 147 T HN 1.075 nan 8.240 nan 0.000 0.498 148 T N -1.024 113.510 114.554 -0.033 0.000 2.949 148 T HA 0.781 5.685 4.350 0.923 0.000 0.287 148 T C 0.882 175.609 174.700 0.045 0.000 1.034 148 T CA -0.497 61.602 62.100 -0.002 0.000 1.018 148 T CB 1.056 69.958 68.868 0.056 0.000 1.135 148 T HN 1.044 nan 8.240 nan 0.000 0.532 149 G N 0.633 109.496 108.800 0.104 0.000 2.653 149 G HA2 0.464 4.978 3.960 0.923 0.000 0.265 149 G HA3 0.464 4.978 3.960 0.923 0.000 0.265 149 G C 0.382 175.332 174.900 0.084 0.000 1.237 149 G CA -0.339 44.824 45.100 0.106 0.000 0.946 149 G HN 1.056 nan 8.290 nan 0.000 0.522 150 T N -1.080 113.519 114.554 0.074 0.000 2.667 150 T HA 0.106 5.010 4.350 0.923 0.000 0.305 150 T C 0.202 174.945 174.700 0.070 0.000 1.022 150 T CA -0.188 61.960 62.100 0.080 0.000 0.995 150 T CB 0.441 69.348 68.868 0.066 0.000 1.026 150 T HN 0.295 nan 8.240 nan 0.000 0.527 151 D N 0.850 121.294 120.400 0.074 0.000 2.948 151 D HA 0.282 5.476 4.640 0.923 0.000 0.241 151 D C 1.514 177.883 176.300 0.114 0.000 1.198 151 D CA 0.936 54.986 54.000 0.083 0.000 0.926 151 D CB -1.104 39.740 40.800 0.074 0.000 1.151 151 D HN 0.944 nan 8.370 nan 0.000 0.441 152 G N 0.761 109.643 108.800 0.136 0.000 2.153 152 G HA2 -0.289 4.225 3.960 0.923 0.000 0.252 152 G HA3 -0.289 4.225 3.960 0.923 0.000 0.252 152 G C 0.264 175.356 174.900 0.320 0.000 0.994 152 G CA -0.306 44.910 45.100 0.194 0.000 0.698 152 G HN 0.332 nan 8.290 nan 0.000 0.521 153 N N -0.699 118.147 118.700 0.245 0.000 2.404 153 N HA 0.652 5.946 4.740 0.923 0.000 0.297 153 N C -0.454 175.026 175.510 -0.050 0.000 1.163 153 N CA -0.788 52.381 53.050 0.199 0.000 0.864 153 N CB 1.769 40.322 38.487 0.110 0.000 1.247 153 N HN 0.314 nan 8.380 nan 0.000 0.510 154 L N 1.071 122.021 121.223 -0.455 0.000 2.257 154 L HA 0.353 5.247 4.340 0.923 0.000 0.290 154 L C -0.337 176.354 176.870 -0.299 0.000 1.044 154 L CA -0.124 54.335 54.840 -0.635 0.000 0.810 154 L CB 0.395 41.662 42.059 -1.320 0.000 1.193 154 L HN 0.283 nan 8.230 nan 0.000 0.425 155 E N 5.985 126.078 120.200 -0.178 0.000 2.044 155 E HA 0.145 5.049 4.350 0.923 0.000 0.282 155 E C 0.854 177.380 176.600 -0.122 0.000 1.031 155 E CA -0.044 56.294 56.400 -0.104 0.000 0.824 155 E CB 1.354 31.021 29.700 -0.054 0.000 1.076 155 E HN 0.795 nan 8.360 nan 0.000 0.395 156 L N 1.578 122.724 121.223 -0.129 0.000 2.141 156 L HA -0.097 4.797 4.340 0.923 0.000 0.209 156 L C 1.305 178.118 176.870 -0.095 0.000 1.094 156 L CA 1.111 55.870 54.840 -0.135 0.000 0.763 156 L CB -0.185 41.778 42.059 -0.159 0.000 0.908 156 L HN 0.386 nan 8.230 nan 0.000 0.437 157 T N -3.257 111.258 114.554 -0.065 0.000 2.924 157 T HA 0.410 5.313 4.350 0.923 0.000 0.291 157 T C 0.078 174.758 174.700 -0.033 0.000 1.045 157 T CA -1.079 60.993 62.100 -0.047 0.000 1.015 157 T CB 1.712 70.561 68.868 -0.032 0.000 1.103 157 T HN -0.158 nan 8.240 nan 0.000 0.496 158 R N 1.370 121.853 120.500 -0.029 0.000 2.486 158 R HA 0.283 5.176 4.340 0.923 0.000 0.303 158 R C 0.146 176.441 176.300 -0.009 0.000 0.958 158 R CA 0.065 56.153 56.100 -0.020 0.000 1.077 158 R CB -0.593 29.695 30.300 -0.020 0.000 0.921 158 R HN 0.718 nan 8.270 nan 0.000 0.406 159 V N -0.618 119.293 119.914 -0.005 0.000 3.001 159 V HA 0.611 5.285 4.120 0.923 0.000 0.314 159 V C 0.337 176.434 176.094 0.005 0.000 1.099 159 V CA -1.167 61.136 62.300 0.005 0.000 0.989 159 V CB 2.049 33.879 31.823 0.012 0.000 1.040 159 V HN 0.757 nan 8.190 nan 0.000 0.434 160 S N 1.016 116.721 115.700 0.009 0.000 2.603 160 S HA 0.216 5.239 4.470 0.923 0.000 0.268 160 S C 1.293 175.900 174.600 0.011 0.000 1.317 160 S CA 0.493 58.698 58.200 0.008 0.000 1.012 160 S CB 1.216 64.421 63.200 0.009 0.000 0.926 160 S HN 1.415 nan 8.310 nan 0.000 0.539 161 S N 1.620 117.326 115.700 0.011 0.000 2.500 161 S HA -0.091 4.932 4.470 0.923 0.000 0.239 161 S C 0.869 175.479 174.600 0.017 0.000 0.989 161 S CA 1.419 59.628 58.200 0.014 0.000 0.951 161 S CB -1.012 62.196 63.200 0.013 0.000 0.759 161 S HN 0.843 nan 8.310 nan 0.000 0.523 162 N N -0.007 118.702 118.700 0.016 0.000 2.230 162 N HA 0.363 5.656 4.740 0.923 0.000 0.202 162 N C 0.887 176.409 175.510 0.020 0.000 1.119 162 N CA 0.419 53.480 53.050 0.017 0.000 0.851 162 N CB 0.830 39.326 38.487 0.014 0.000 0.990 162 N HN 0.331 nan 8.380 nan 0.000 0.497 163 G N 0.139 108.952 108.800 0.022 0.000 2.159 163 G HA2 -0.272 4.242 3.960 0.923 0.000 0.227 163 G HA3 -0.272 4.242 3.960 0.923 0.000 0.227 163 G C -0.032 174.884 174.900 0.026 0.000 0.986 163 G CA 0.051 45.167 45.100 0.026 0.000 0.651 163 G HN 0.373 nan 8.290 nan 0.000 0.523 164 S N 2.377 118.090 115.700 0.021 0.000 2.430 164 S HA 0.643 5.667 4.470 0.923 0.000 0.289 164 S C -1.694 172.918 174.600 0.020 0.000 1.143 164 S CA -1.058 57.154 58.200 0.021 0.000 1.067 164 S CB 1.311 64.521 63.200 0.017 0.000 0.964 164 S HN 0.263 nan 8.310 nan 0.000 0.485 165 P HA 0.182 nan 4.420 nan 0.000 0.272 165 P C -1.010 176.300 177.300 0.017 0.000 1.223 165 P CA -0.302 62.813 63.100 0.025 0.000 0.784 165 P CB 0.479 32.201 31.700 0.037 0.000 0.923 166 Q N 0.517 120.322 119.800 0.008 0.000 2.306 166 Q HA 0.537 5.430 4.340 0.923 0.000 0.265 166 Q C 0.575 176.572 176.000 -0.006 0.000 1.022 166 Q CA -0.658 55.144 55.803 -0.001 0.000 0.853 166 Q CB 1.860 30.593 28.738 -0.009 0.000 1.327 166 Q HN 0.539 nan 8.270 nan 0.000 0.449 167 G N 0.066 108.857 108.800 -0.015 0.000 2.599 167 G HA2 0.307 4.821 3.960 0.923 0.000 0.264 167 G HA3 0.307 4.821 3.960 0.923 0.000 0.264 167 G C -0.169 174.707 174.900 -0.040 0.000 1.200 167 G CA -0.276 44.805 45.100 -0.031 0.000 0.896 167 G HN 0.679 nan 8.290 nan 0.000 0.536 168 S N -1.743 113.926 115.700 -0.052 0.000 3.581 168 S HA -0.187 4.837 4.470 0.923 0.000 0.354 168 S C 0.443 175.015 174.600 -0.046 0.000 1.059 168 S CA 0.958 59.126 58.200 -0.053 0.000 1.060 168 S CB -1.734 61.434 63.200 -0.053 0.000 0.908 168 S HN 1.197 nan 8.310 nan 0.000 0.475 169 S N -0.286 115.388 115.700 -0.042 0.000 2.537 169 S HA 0.812 5.836 4.470 0.923 0.000 0.301 169 S C -0.576 173.992 174.600 -0.052 0.000 1.092 169 S CA -0.288 57.886 58.200 -0.043 0.000 1.048 169 S CB 2.090 65.269 63.200 -0.035 0.000 1.053 169 S HN 0.862 nan 8.310 nan 0.000 0.501 170 V N 3.398 123.274 119.914 -0.062 0.000 2.777 170 V HA 0.865 5.539 4.120 0.923 0.000 0.306 170 V C -0.127 175.914 176.094 -0.088 0.000 1.112 170 V CA 0.378 62.629 62.300 -0.081 0.000 0.917 170 V CB 1.494 33.264 31.823 -0.089 0.000 1.018 170 V HN 1.163 nan 8.190 nan 0.000 0.426 171 G N 5.621 114.358 108.800 -0.104 0.000 2.690 171 G HA2 0.834 5.347 3.960 0.923 0.000 0.293 171 G HA3 0.834 5.347 3.960 0.923 0.000 0.293 171 G C -1.681 173.143 174.900 -0.127 0.000 1.399 171 G CA -0.887 44.150 45.100 -0.106 0.000 0.890 171 G HN 0.768 nan 8.290 nan 0.000 0.485 172 R N -0.802 119.633 120.500 -0.108 0.000 2.739 172 R HA 0.765 5.658 4.340 0.923 0.000 0.271 172 R C -1.226 175.033 176.300 -0.067 0.000 1.010 172 R CA -0.974 55.078 56.100 -0.080 0.000 0.897 172 R CB 2.537 32.812 30.300 -0.042 0.000 1.236 172 R HN 0.841 nan 8.270 nan 0.000 0.466 173 A N 2.738 125.510 122.820 -0.079 0.000 2.359 173 A HA 0.630 5.503 4.320 0.923 0.000 0.303 173 A C -1.083 176.495 177.584 -0.009 0.000 1.066 173 A CA -0.690 51.307 52.037 -0.067 0.000 0.730 173 A CB 1.117 20.032 19.000 -0.141 0.000 1.211 173 A HN 0.394 nan 8.150 nan 0.000 0.439 174 L N 2.198 123.460 121.223 0.065 0.000 2.346 174 L HA 0.489 5.383 4.340 0.923 0.000 0.274 174 L C -0.374 176.610 176.870 0.189 0.000 1.007 174 L CA -0.467 54.428 54.840 0.092 0.000 0.818 174 L CB 1.546 43.604 42.059 -0.001 0.000 1.284 174 L HN 0.823 nan 8.230 nan 0.000 0.424 175 F N 1.187 121.191 119.950 0.090 0.000 2.518 175 F HA -0.008 4.592 4.527 0.121 0.000 0.359 175 F C 1.088 176.882 175.800 -0.010 0.000 1.118 175 F CA 0.239 58.184 58.000 -0.091 0.000 1.287 175 F CB 0.480 39.235 39.000 -0.409 0.000 1.132 175 F HN 0.393 nan 8.300 nan 0.000 0.587 176 Y N 4.236 124.007 120.300 -0.881 0.000 2.181 176 Y HA 0.028 5.095 4.550 0.863 0.000 0.288 176 Y C 1.284 176.945 175.900 -0.397 0.000 1.146 176 Y CA 1.398 59.167 58.100 -0.553 0.000 1.164 176 Y CB -0.547 37.581 38.460 -0.552 0.000 0.982 176 Y HN 0.583 nan 8.280 nan 0.000 0.515 177 A N 1.517 124.149 122.820 -0.314 0.000 2.450 177 A HA 0.320 5.194 4.320 0.923 0.000 0.255 177 A C -2.422 175.283 177.584 0.201 0.000 1.096 177 A CA -1.389 50.690 52.037 0.070 0.000 0.778 177 A CB -0.514 18.668 19.000 0.304 0.000 1.031 177 A HN 0.177 nan 8.150 nan 0.000 0.494 178 P HA 0.269 nan 4.420 nan 0.000 0.269 178 P C -0.739 176.864 177.300 0.505 0.000 1.209 178 P CA -0.057 63.200 63.100 0.262 0.000 0.776 178 P CB 0.669 32.449 31.700 0.133 0.000 0.876 179 V N 2.466 122.661 119.914 0.469 0.000 2.495 179 V HA 0.195 4.869 4.120 0.923 0.000 0.298 179 V C 0.107 176.250 176.094 0.082 0.000 1.031 179 V CA -0.510 62.004 62.300 0.356 0.000 0.871 179 V CB 1.169 33.152 31.823 0.266 0.000 0.988 179 V HN 0.580 nan 8.190 nan 0.000 0.432 180 H N 3.799 122.567 119.070 -0.505 0.000 3.008 180 H HA 0.259 5.365 4.556 0.916 0.000 0.268 180 H C 0.750 175.801 175.328 -0.461 0.000 1.323 180 H CA -0.456 54.895 56.048 -1.162 0.000 1.401 180 H CB 0.908 29.795 29.762 -1.458 0.000 1.556 180 H HN 0.668 nan 8.280 nan 0.000 0.502 181 I N 6.067 126.558 120.570 -0.133 0.000 2.852 181 I HA 0.011 4.735 4.170 0.923 0.000 0.264 181 I C -0.071 176.160 176.117 0.190 0.000 1.179 181 I CA 0.325 61.669 61.300 0.074 0.000 1.480 181 I CB 0.156 38.226 38.000 0.116 0.000 1.111 181 I HN 0.551 nan 8.210 nan 0.000 0.441 182 W N -0.410 120.839 121.300 -0.085 0.000 2.988 182 W HA 0.632 5.847 4.660 0.926 0.000 0.355 182 W C -1.277 175.116 176.519 -0.209 0.000 1.233 182 W CA -0.697 56.588 57.345 -0.100 0.000 1.176 182 W CB 0.766 30.239 29.460 0.023 0.000 1.477 182 W HN -0.259 nan 8.180 nan 0.000 0.582 183 E N 0.548 120.781 120.200 0.055 0.000 2.354 183 E HA 0.168 5.072 4.350 0.923 0.000 0.283 183 E C 0.678 177.435 176.600 0.262 0.000 0.938 183 E CA 0.161 56.475 56.400 -0.144 0.000 0.777 183 E CB 2.509 32.001 29.700 -0.347 0.000 1.222 183 E HN 0.480 nan 8.360 nan 0.000 0.423 184 S N 1.497 117.361 115.700 0.274 0.000 2.400 184 S HA -0.196 4.828 4.470 0.923 0.000 0.232 184 S C 1.556 176.265 174.600 0.182 0.000 1.025 184 S CA 1.785 60.188 58.200 0.338 0.000 0.993 184 S CB -0.248 63.126 63.200 0.290 0.000 0.808 184 S HN 0.424 nan 8.310 nan 0.000 0.478 185 S N 1.130 116.897 115.700 0.112 0.000 2.605 185 S HA 0.568 5.592 4.470 0.923 0.000 0.217 185 S C 0.572 175.201 174.600 0.049 0.000 0.958 185 S CA -0.143 58.099 58.200 0.070 0.000 0.919 185 S CB -0.398 62.833 63.200 0.052 0.000 0.780 185 S HN 0.727 nan 8.310 nan 0.000 0.507 186 A N 1.168 124.023 122.820 0.059 0.000 2.404 186 A HA 0.549 5.423 4.320 0.923 0.000 0.273 186 A C 1.189 178.801 177.584 0.047 0.000 1.144 186 A CA -0.471 51.588 52.037 0.038 0.000 0.806 186 A CB 0.299 19.320 19.000 0.034 0.000 1.080 186 A HN 0.300 nan 8.150 nan 0.000 0.509 187 V N 3.108 123.036 119.914 0.023 0.000 2.453 187 V HA -0.076 4.598 4.120 0.923 0.000 0.247 187 V C 0.618 176.716 176.094 0.006 0.000 1.048 187 V CA 1.562 63.869 62.300 0.013 0.000 1.049 187 V CB -0.180 31.644 31.823 0.002 0.000 0.672 187 V HN 0.617 nan 8.190 nan 0.000 0.457 188 V N -0.558 119.360 119.914 0.007 0.000 2.623 188 V HA 0.791 5.465 4.120 0.923 0.000 0.304 188 V C -0.318 175.797 176.094 0.036 0.000 1.054 188 V CA -0.185 62.116 62.300 0.001 0.000 0.882 188 V CB 1.451 33.258 31.823 -0.027 0.000 1.002 188 V HN 0.146 nan 8.190 nan 0.000 0.424 189 A N 3.153 126.024 122.820 0.086 0.000 3.159 189 A HA 0.730 5.604 4.320 0.923 0.000 0.330 189 A C 0.164 177.918 177.584 0.284 0.000 1.032 189 A CA -0.141 52.003 52.037 0.179 0.000 0.841 189 A CB 0.496 19.651 19.000 0.259 0.000 1.093 189 A HN 0.976 nan 8.150 nan 0.000 0.478 190 S N 0.469 116.272 115.700 0.172 0.000 2.638 190 S HA 0.958 5.982 4.470 0.923 0.000 0.298 190 S C -0.424 174.318 174.600 0.236 0.000 1.111 190 S CA -0.603 57.670 58.200 0.122 0.000 1.027 190 S CB 1.447 64.608 63.200 -0.066 0.000 1.064 190 S HN 1.410 nan 8.310 nan 0.000 0.525 191 F N -1.109 118.911 119.950 0.117 0.000 2.693 191 F HA 0.822 5.908 4.527 0.931 0.000 0.309 191 F C -1.811 173.980 175.800 -0.015 0.000 1.129 191 F CA -1.068 56.918 58.000 -0.024 0.000 0.948 191 F CB 0.810 39.870 39.000 0.101 0.000 1.315 191 F HN 0.753 nan 8.300 nan 0.000 0.447 192 D N 0.836 121.263 120.400 0.044 0.000 2.661 192 D HA 0.771 5.965 4.640 0.923 0.000 0.228 192 D C -1.589 174.731 176.300 0.033 0.000 1.183 192 D CA -0.922 53.106 54.000 0.047 0.000 0.844 192 D CB 2.173 42.944 40.800 -0.049 0.000 1.555 192 D HN 0.966 nan 8.370 nan 0.000 0.453 193 A N 0.488 123.342 122.820 0.057 0.000 2.449 193 A HA 0.830 5.704 4.320 0.923 0.000 0.302 193 A C -0.787 176.834 177.584 0.062 0.000 1.048 193 A CA -0.643 51.400 52.037 0.011 0.000 0.708 193 A CB 2.036 20.723 19.000 -0.522 0.000 1.274 193 A HN 0.770 nan 8.150 nan 0.000 0.410 194 T N 0.486 115.149 114.554 0.181 0.000 2.912 194 T HA 0.794 5.698 4.350 0.923 0.000 0.299 194 T C -1.017 173.924 174.700 0.400 0.000 1.052 194 T CA -0.509 61.663 62.100 0.121 0.000 0.996 194 T CB 0.701 69.560 68.868 -0.014 0.000 1.070 194 T HN 1.574 nan 8.240 nan 0.000 0.465 195 F N 0.457 120.501 119.950 0.156 0.000 2.631 195 F HA 0.803 5.883 4.527 0.922 0.000 0.308 195 F C -0.558 175.362 175.800 0.201 0.000 1.097 195 F CA -0.933 57.229 58.000 0.271 0.000 0.952 195 F CB 1.450 40.595 39.000 0.242 0.000 1.307 195 F HN 0.712 nan 8.300 nan 0.000 0.450 196 T N 0.514 115.311 114.554 0.405 0.000 2.885 196 T HA 0.859 5.762 4.350 0.923 0.000 0.285 196 T C -1.092 173.840 174.700 0.387 0.000 1.019 196 T CA -0.639 61.564 62.100 0.172 0.000 1.010 196 T CB 1.898 70.791 68.868 0.041 0.000 1.022 196 T HN 1.107 nan 8.240 nan 0.000 0.466 197 F N 0.085 120.152 119.950 0.195 0.000 2.645 197 F HA 0.783 5.862 4.527 0.920 0.000 0.310 197 F C -2.012 173.903 175.800 0.192 0.000 1.102 197 F CA -1.755 56.383 58.000 0.229 0.000 0.952 197 F CB 1.644 40.842 39.000 0.329 0.000 1.326 197 F HN 0.700 nan 8.300 nan 0.000 0.456 198 L N 3.751 125.171 121.223 0.329 0.000 2.427 198 L HA 0.599 5.493 4.340 0.923 0.000 0.264 198 L C -1.504 175.563 176.870 0.329 0.000 0.989 198 L CA -0.477 54.514 54.840 0.252 0.000 0.865 198 L CB 1.076 43.226 42.059 0.152 0.000 1.209 198 L HN 0.704 nan 8.230 nan 0.000 0.430 199 I N 4.814 125.640 120.570 0.427 0.000 2.321 199 I HA 0.372 5.095 4.170 0.923 0.000 0.291 199 I C -0.281 175.956 176.117 0.201 0.000 0.998 199 I CA -0.297 61.199 61.300 0.326 0.000 1.227 199 I CB 1.444 39.684 38.000 0.400 0.000 1.368 199 I HN 0.474 nan 8.210 nan 0.000 0.466 200 K N 4.336 124.817 120.400 0.134 0.000 2.482 200 K HA 0.626 5.499 4.320 0.923 0.000 0.251 200 K C -1.308 175.329 176.600 0.062 0.000 0.936 200 K CA -0.396 55.940 56.287 0.081 0.000 0.791 200 K CB 1.952 34.494 32.500 0.070 0.000 1.213 200 K HN 0.538 nan 8.250 nan 0.000 0.428 201 S N 0.960 116.682 115.700 0.037 0.000 2.546 201 S HA 0.328 5.351 4.470 0.923 0.000 0.274 201 S C -0.216 174.390 174.600 0.010 0.000 1.121 201 S CA -0.575 57.643 58.200 0.031 0.000 0.887 201 S CB 1.455 64.674 63.200 0.031 0.000 1.094 201 S HN 0.649 nan 8.310 nan 0.000 0.474 202 S N 1.752 117.462 115.700 0.017 0.000 2.559 202 S HA 0.295 5.319 4.470 0.923 0.000 0.226 202 S C 0.002 174.612 174.600 0.015 0.000 1.000 202 S CA -0.367 57.838 58.200 0.008 0.000 0.948 202 S CB -0.233 62.974 63.200 0.012 0.000 0.870 202 S HN 0.649 nan 8.310 nan 0.000 0.497 203 D N 2.674 123.094 120.400 0.034 0.000 2.364 203 D HA 0.232 5.426 4.640 0.923 0.000 0.236 203 D C 1.134 177.435 176.300 0.002 0.000 1.221 203 D CA 0.248 54.286 54.000 0.063 0.000 0.891 203 D CB 0.592 41.465 40.800 0.122 0.000 1.190 203 D HN 0.072 nan 8.370 nan 0.000 0.449 204 S N -0.206 115.508 115.700 0.024 0.000 2.365 204 S HA -0.188 4.836 4.470 0.923 0.000 0.225 204 S C 0.652 175.145 174.600 -0.179 0.000 1.039 204 S CA 1.360 59.532 58.200 -0.047 0.000 1.033 204 S CB -0.284 62.950 63.200 0.057 0.000 0.887 204 S HN 0.557 nan 8.310 nan 0.000 0.447 205 H N 0.727 119.487 119.070 -0.516 0.000 2.637 205 H HA 0.387 5.497 4.556 0.922 0.000 0.363 205 H C -2.899 172.294 175.328 -0.225 0.000 1.131 205 H CA -2.272 53.550 56.048 -0.376 0.000 1.183 205 H CB 1.691 31.225 29.762 -0.381 0.000 1.637 205 H HN -0.030 nan 8.280 nan 0.000 0.531 206 P HA 0.318 nan 4.420 nan 0.000 0.271 206 P C -1.408 176.078 177.300 0.311 0.000 1.218 206 P CA -0.183 63.006 63.100 0.150 0.000 0.780 206 P CB 1.236 32.985 31.700 0.081 0.000 0.901 207 A N 1.469 124.411 122.820 0.203 0.000 2.605 207 A HA 0.401 5.275 4.320 0.923 0.000 0.294 207 A C -0.131 177.517 177.584 0.107 0.000 1.062 207 A CA -0.430 51.709 52.037 0.170 0.000 0.682 207 A CB 0.780 19.778 19.000 -0.004 0.000 1.278 207 A HN 0.447 nan 8.150 nan 0.000 0.410 208 D N -0.099 120.354 120.400 0.088 0.000 2.454 208 D HA 0.409 5.602 4.640 0.923 0.000 0.214 208 D C 0.801 177.183 176.300 0.136 0.000 1.088 208 D CA 1.624 55.697 54.000 0.121 0.000 0.855 208 D CB 1.282 42.124 40.800 0.071 0.000 1.025 208 D HN 1.350 nan 8.370 nan 0.000 0.502 209 G N 0.528 109.391 108.800 0.106 0.000 2.359 209 G HA2 0.106 4.619 3.960 0.923 0.000 0.303 209 G HA3 0.106 4.619 3.960 0.923 0.000 0.303 209 G C -1.633 173.276 174.900 0.016 0.000 1.293 209 G CA -0.900 44.258 45.100 0.096 0.000 0.964 209 G HN 0.035 nan 8.290 nan 0.000 0.531 210 I N 0.351 120.901 120.570 -0.033 0.000 2.647 210 I HA 0.712 5.435 4.170 0.923 0.000 0.295 210 I C 0.325 176.388 176.117 -0.090 0.000 1.078 210 I CA -0.996 60.238 61.300 -0.111 0.000 1.048 210 I CB 2.204 40.102 38.000 -0.170 0.000 1.239 210 I HN 1.063 nan 8.210 nan 0.000 0.421 211 A N 4.700 127.452 122.820 -0.112 0.000 2.386 211 A HA 0.705 5.579 4.320 0.923 0.000 0.311 211 A C -1.258 176.313 177.584 -0.022 0.000 1.068 211 A CA -0.425 51.605 52.037 -0.012 0.000 0.743 211 A CB 1.268 20.256 19.000 -0.021 0.000 1.258 211 A HN 0.585 nan 8.150 nan 0.000 0.429 212 F N 3.217 123.169 119.950 0.004 0.000 2.396 212 F HA 0.696 5.769 4.527 0.909 0.000 0.343 212 F C -0.678 175.230 175.800 0.181 0.000 1.104 212 F CA -0.913 57.096 58.000 0.015 0.000 1.161 212 F CB 0.576 39.710 39.000 0.223 0.000 1.146 212 F HN 0.581 nan 8.300 nan 0.000 0.522 213 F N 5.150 124.524 119.950 -0.960 0.000 2.643 213 F HA 0.807 5.897 4.527 0.938 0.000 0.314 213 F C -1.987 173.318 175.800 -0.825 0.000 1.096 213 F CA -1.816 55.759 58.000 -0.709 0.000 0.953 213 F CB 1.184 39.935 39.000 -0.415 0.000 1.345 213 F HN 0.285 nan 8.300 nan 0.000 0.468 214 I N 2.486 122.803 120.570 -0.421 0.000 2.499 214 I HA 0.575 5.299 4.170 0.923 0.000 0.288 214 I C -0.876 175.203 176.117 -0.064 0.000 1.048 214 I CA -0.630 60.443 61.300 -0.379 0.000 1.062 214 I CB 2.206 40.030 38.000 -0.294 0.000 1.238 214 I HN 0.887 nan 8.210 nan 0.000 0.426 215 S N 4.051 119.724 115.700 -0.046 0.000 2.661 215 S HA 0.512 5.536 4.470 0.923 0.000 0.285 215 S C -0.649 173.978 174.600 0.046 0.000 1.138 215 S CA -1.103 57.141 58.200 0.074 0.000 0.855 215 S CB 1.670 64.990 63.200 0.199 0.000 1.136 215 S HN 0.675 nan 8.310 nan 0.000 0.484 216 N N 0.349 119.085 118.700 0.059 0.000 2.305 216 N HA 0.002 5.296 4.740 0.923 0.000 0.232 216 N C 0.885 176.419 175.510 0.039 0.000 1.274 216 N CA -0.288 52.797 53.050 0.058 0.000 0.870 216 N CB 0.350 38.867 38.487 0.050 0.000 1.105 216 N HN 0.689 nan 8.380 nan 0.000 0.436 217 I N -0.177 120.415 120.570 0.037 0.000 2.286 217 I HA -0.276 4.448 4.170 0.923 0.000 0.248 217 I C 1.171 177.271 176.117 -0.028 0.000 1.115 217 I CA 1.487 62.792 61.300 0.009 0.000 1.392 217 I CB -0.268 37.732 38.000 0.000 0.000 1.065 217 I HN 0.620 nan 8.210 nan 0.000 0.418 218 D N -0.291 120.093 120.400 -0.027 0.000 2.336 218 D HA -0.012 5.182 4.640 0.923 0.000 0.228 218 D C 0.756 177.038 176.300 -0.030 0.000 1.120 218 D CA 0.001 53.976 54.000 -0.042 0.000 0.839 218 D CB -0.316 40.459 40.800 -0.042 0.000 0.932 218 D HN -0.004 nan 8.370 nan 0.000 0.509 219 S N 0.606 116.301 115.700 -0.010 0.000 2.544 219 S HA 0.225 5.248 4.470 0.923 0.000 0.290 219 S C 0.252 174.837 174.600 -0.025 0.000 1.276 219 S CA -0.352 57.845 58.200 -0.006 0.000 1.075 219 S CB 0.084 63.313 63.200 0.049 0.000 0.849 219 S HN 0.418 nan 8.310 nan 0.000 0.494 220 S N 4.947 120.614 115.700 -0.055 0.000 2.638 220 S HA 0.592 5.616 4.470 0.923 0.000 0.302 220 S C -0.133 174.398 174.600 -0.114 0.000 1.096 220 S CA -1.107 57.050 58.200 -0.072 0.000 0.953 220 S CB 0.657 63.821 63.200 -0.062 0.000 1.107 220 S HN 0.699 nan 8.310 nan 0.000 0.503 221 I N 2.340 122.836 120.570 -0.124 0.000 2.742 221 I HA 0.120 4.844 4.170 0.923 0.000 0.287 221 I C -2.149 173.897 176.117 -0.118 0.000 1.186 221 I CA -1.169 60.040 61.300 -0.152 0.000 1.417 221 I CB -0.376 37.544 38.000 -0.132 0.000 1.377 221 I HN 0.431 nan 8.210 nan 0.000 0.556 222 P HA 0.093 nan 4.420 nan 0.000 0.271 222 P C -0.485 176.777 177.300 -0.064 0.000 1.216 222 P CA -0.272 62.779 63.100 -0.081 0.000 0.776 222 P CB 0.543 32.200 31.700 -0.072 0.000 0.881 223 S N 1.834 117.506 115.700 -0.046 0.000 2.546 223 S HA 0.300 5.324 4.470 0.923 0.000 0.290 223 S C 1.526 176.105 174.600 -0.034 0.000 1.290 223 S CA 1.095 59.272 58.200 -0.039 0.000 1.069 223 S CB -0.666 62.516 63.200 -0.031 0.000 0.846 223 S HN 0.927 nan 8.310 nan 0.000 0.495 224 G N 2.289 111.067 108.800 -0.037 0.000 2.143 224 G HA2 -0.302 4.212 3.960 0.923 0.000 0.248 224 G HA3 -0.302 4.212 3.960 0.923 0.000 0.248 224 G C 0.507 175.389 174.900 -0.030 0.000 0.991 224 G CA 0.334 45.415 45.100 -0.032 0.000 0.689 224 G HN 1.130 nan 8.290 nan 0.000 0.522 225 S N 0.053 115.728 115.700 -0.042 0.000 2.685 225 S HA 0.428 5.451 4.470 0.923 0.000 0.240 225 S C 1.196 175.764 174.600 -0.053 0.000 0.967 225 S CA 0.794 58.969 58.200 -0.041 0.000 1.009 225 S CB -0.098 63.062 63.200 -0.067 0.000 0.776 225 S HN 1.397 nan 8.310 nan 0.000 0.467 226 T N -1.242 113.282 114.554 -0.049 0.000 2.652 226 T HA 0.556 5.460 4.350 0.923 0.000 0.319 226 T C 1.397 176.077 174.700 -0.034 0.000 1.029 226 T CA 0.040 62.110 62.100 -0.049 0.000 0.990 226 T CB -0.506 68.332 68.868 -0.050 0.000 1.098 226 T HN 1.226 nan 8.240 nan 0.000 0.520 227 G N 1.563 110.341 108.800 -0.036 0.000 2.596 227 G HA2 -0.403 4.110 3.960 0.923 0.000 0.295 227 G HA3 -0.403 4.110 3.960 0.923 0.000 0.295 227 G C 0.840 175.748 174.900 0.013 0.000 1.240 227 G CA 1.000 46.083 45.100 -0.028 0.000 0.985 227 G HN 1.258 nan 8.290 nan 0.000 0.555 228 R N 0.780 121.304 120.500 0.040 0.000 2.328 228 R HA 0.163 5.057 4.340 0.923 0.000 0.207 228 R C 2.069 178.423 176.300 0.090 0.000 1.056 228 R CA 1.721 57.875 56.100 0.090 0.000 1.016 228 R CB -0.341 30.023 30.300 0.105 0.000 0.872 228 R HN 0.515 nan 8.270 nan 0.000 0.471 229 L N 0.445 121.709 121.223 0.068 0.000 2.607 229 L HA 0.249 5.143 4.340 0.923 0.000 0.228 229 L C 0.531 177.454 176.870 0.088 0.000 1.123 229 L CA 0.082 54.988 54.840 0.110 0.000 0.890 229 L CB 0.357 42.470 42.059 0.089 0.000 1.103 229 L HN 0.119 nan 8.230 nan 0.000 0.468 230 L N -0.155 121.059 121.223 -0.016 0.000 2.574 230 L HA 0.377 5.270 4.340 0.923 0.000 0.258 230 L C 0.787 177.566 176.870 -0.151 0.000 1.520 230 L CA -0.180 54.636 54.840 -0.040 0.000 0.775 230 L CB 1.192 43.240 42.059 -0.018 0.000 1.028 230 L HN 0.132 nan 8.230 nan 0.000 0.516 231 G N -0.142 108.561 108.800 -0.162 0.000 2.184 231 G HA2 -0.311 4.203 3.960 0.923 0.000 0.264 231 G HA3 -0.311 4.203 3.960 0.923 0.000 0.264 231 G C 0.518 175.182 174.900 -0.394 0.000 0.975 231 G CA 0.644 45.596 45.100 -0.245 0.000 0.642 231 G HN 0.331 nan 8.290 nan 0.000 0.536 232 L N -1.482 119.484 121.223 -0.429 0.000 2.362 232 L HA 0.587 5.481 4.340 0.923 0.000 0.204 232 L C 0.809 177.174 176.870 -0.841 0.000 1.060 232 L CA 0.973 55.334 54.840 -0.799 0.000 0.827 232 L CB -0.275 41.178 42.059 -1.010 0.000 1.027 232 L HN 0.194 nan 8.230 nan 0.000 0.474 233 F N -0.271 119.598 119.950 -0.134 0.000 2.546 233 F HA 0.430 5.513 4.527 0.927 0.000 0.320 233 F C -1.452 174.304 175.800 -0.072 0.000 1.076 233 F CA -1.830 56.117 58.000 -0.089 0.000 0.928 233 F CB 0.952 39.914 39.000 -0.064 0.000 1.189 233 F HN -0.212 nan 8.300 nan 0.000 0.465 234 P HA -0.001 nan 4.420 nan 0.000 0.231 234 P C -0.729 176.603 177.300 0.053 0.000 1.168 234 P CA 1.151 64.286 63.100 0.057 0.000 0.779 234 P CB 0.352 32.077 31.700 0.043 0.000 0.844 235 D N -2.458 117.987 120.400 0.075 0.000 2.779 235 D HA 0.381 5.574 4.640 0.923 0.000 0.331 235 D C -0.442 175.854 176.300 -0.006 0.000 1.331 235 D CA -0.786 53.230 54.000 0.027 0.000 0.866 235 D CB -0.163 40.641 40.800 0.007 0.000 1.409 235 D HN -0.183 nan 8.370 nan 0.000 0.486 236 A N -0.344 122.454 122.820 -0.037 0.000 2.379 236 A HA 0.251 5.125 4.320 0.923 0.000 0.236 236 A C 0.270 177.788 177.584 -0.110 0.000 1.272 236 A CA -0.330 51.661 52.037 -0.077 0.000 0.886 236 A CB -0.932 18.041 19.000 -0.044 0.000 0.962 236 A HN 0.398 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.639 118.700 -0.102 0.000 1.763 237 N HA 0.000 5.294 4.740 0.923 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.448 38.487 -0.064 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667