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 2cyf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFVF 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 D N 0.916 121.312 120.400 -0.007 0.000 2.362 2 D HA 0.412 5.049 4.640 -0.005 0.000 0.238 2 D C 0.108 176.420 176.300 0.020 0.000 1.212 2 D CA 0.909 54.902 54.000 -0.012 0.000 0.902 2 D CB 0.509 41.267 40.800 -0.070 0.000 1.180 2 D HN 0.402 nan 8.370 nan 0.000 0.445 3 T N 1.491 116.065 114.554 0.034 0.000 2.771 3 T HA 0.450 4.797 4.350 -0.005 0.000 0.281 3 T C -0.098 174.633 174.700 0.051 0.000 0.982 3 T CA -0.592 61.549 62.100 0.069 0.000 0.978 3 T CB 0.632 69.554 68.868 0.090 0.000 0.930 3 T HN 0.097 nan 8.240 nan 0.000 0.447 4 I N 3.851 124.466 120.570 0.074 0.000 2.436 4 I HA 0.475 4.642 4.170 -0.005 0.000 0.289 4 I C -0.396 175.810 176.117 0.147 0.000 1.010 4 I CA -0.896 60.423 61.300 0.031 0.000 1.098 4 I CB 1.780 39.603 38.000 -0.295 0.000 1.266 4 I HN 0.308 nan 8.210 nan 0.000 0.434 5 V N 5.050 125.034 119.914 0.117 0.000 2.495 5 V HA 0.902 5.019 4.120 -0.005 0.000 0.298 5 V C 0.013 176.190 176.094 0.137 0.000 1.031 5 V CA -0.427 61.962 62.300 0.148 0.000 0.871 5 V CB 1.839 33.737 31.823 0.126 0.000 0.988 5 V HN 0.935 nan 8.190 nan 0.000 0.432 6 A N 4.001 126.936 122.820 0.192 0.000 2.594 6 A HA 0.864 5.181 4.320 -0.005 0.000 0.295 6 A C -1.488 176.241 177.584 0.240 0.000 1.071 6 A CA -0.536 51.616 52.037 0.192 0.000 0.685 6 A CB 2.120 21.215 19.000 0.157 0.000 1.285 6 A HN 0.600 nan 8.150 nan 0.000 0.405 7 V N 2.390 122.480 119.914 0.294 0.000 2.357 7 V HA 0.413 4.530 4.120 -0.005 0.000 0.284 7 V C -0.068 176.134 176.094 0.179 0.000 1.018 7 V CA -0.316 62.140 62.300 0.259 0.000 0.841 7 V CB 1.082 33.108 31.823 0.338 0.000 0.991 7 V HN 0.969 nan 8.190 nan 0.000 0.437 8 E N 5.351 125.612 120.200 0.101 0.000 2.191 8 E HA 0.639 4.986 4.350 -0.005 0.000 0.278 8 E C -1.430 175.115 176.600 -0.091 0.000 0.972 8 E CA -0.957 55.462 56.400 0.032 0.000 0.804 8 E CB 1.832 31.568 29.700 0.059 0.000 1.110 8 E HN 0.348 nan 8.360 nan 0.000 0.394 9 L N 3.309 124.431 121.223 -0.169 0.000 2.297 9 L HA 0.257 4.593 4.340 -0.005 0.000 0.277 9 L C -0.704 176.132 176.870 -0.057 0.000 1.040 9 L CA -0.271 54.333 54.840 -0.394 0.000 0.867 9 L CB 0.794 42.459 42.059 -0.657 0.000 1.244 9 L HN 0.622 nan 8.230 nan 0.000 0.433 10 D N 0.973 121.343 120.400 -0.050 0.000 2.412 10 D HA 0.180 4.817 4.640 -0.005 0.000 0.224 10 D C 1.143 177.512 176.300 0.115 0.000 1.093 10 D CA -0.057 53.894 54.000 -0.082 0.000 0.850 10 D CB 1.392 41.881 40.800 -0.518 0.000 1.046 10 D HN 0.577 nan 8.370 nan 0.000 0.507 11 T N 1.034 115.751 114.554 0.271 0.000 3.067 11 T HA -0.003 4.344 4.350 -0.005 0.000 0.261 11 T C 0.577 175.515 174.700 0.396 0.000 1.110 11 T CA 0.284 62.575 62.100 0.317 0.000 1.113 11 T CB -0.083 68.957 68.868 0.288 0.000 0.917 11 T HN 0.346 nan 8.240 nan 0.000 0.499 12 Y N 2.438 122.844 120.300 0.178 0.000 2.332 12 Y HA 0.487 5.034 4.550 -0.005 0.000 0.326 12 Y C -3.120 172.830 175.900 0.085 0.000 0.978 12 Y CA -3.428 54.717 58.100 0.075 0.000 1.205 12 Y CB 1.927 40.412 38.460 0.042 0.000 1.131 12 Y HN -0.083 nan 8.280 nan 0.000 0.462 13 P HA 0.127 nan 4.420 nan 0.000 0.269 13 P C -1.240 175.744 177.300 -0.526 0.000 1.252 13 P CA 0.339 63.204 63.100 -0.392 0.000 0.780 13 P CB 0.176 31.658 31.700 -0.364 0.000 0.829 14 N N 1.289 119.897 118.700 -0.154 0.000 3.105 14 N HA 0.067 4.804 4.740 -0.005 0.000 0.256 14 N C 1.116 176.579 175.510 -0.079 0.000 1.174 14 N CA -0.231 52.796 53.050 -0.038 0.000 1.030 14 N CB 0.044 38.586 38.487 0.091 0.000 1.305 14 N HN 0.337 nan 8.380 nan 0.000 0.509 15 T N -2.808 111.669 114.554 -0.128 0.000 3.007 15 T HA -0.175 4.172 4.350 -0.005 0.000 0.270 15 T C 1.256 175.904 174.700 -0.087 0.000 1.107 15 T CA 0.803 62.823 62.100 -0.134 0.000 1.118 15 T CB -0.100 68.680 68.868 -0.146 0.000 0.889 15 T HN 0.357 nan 8.240 nan 0.000 0.506 16 D N 2.589 122.956 120.400 -0.054 0.000 2.312 16 D HA -0.062 4.575 4.640 -0.005 0.000 0.211 16 D C 1.503 177.780 176.300 -0.038 0.000 0.964 16 D CA 0.382 54.360 54.000 -0.037 0.000 0.877 16 D CB -0.533 40.258 40.800 -0.016 0.000 0.924 16 D HN 0.776 nan 8.370 nan 0.000 0.515 17 I N -4.856 115.689 120.570 -0.042 0.000 3.654 17 I HA 0.627 4.793 4.170 -0.005 0.000 0.337 17 I C 1.006 177.081 176.117 -0.069 0.000 1.568 17 I CA -0.325 60.947 61.300 -0.047 0.000 1.115 17 I CB 0.596 38.577 38.000 -0.032 0.000 1.300 17 I HN 0.001 nan 8.210 nan 0.000 0.471 18 G N 0.610 109.358 108.800 -0.087 0.000 2.176 18 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.253 18 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.253 18 G C -0.160 174.640 174.900 -0.167 0.000 0.979 18 G CA 0.112 45.145 45.100 -0.113 0.000 0.641 18 G HN 0.508 nan 8.290 nan 0.000 0.530 19 D N 2.323 122.617 120.400 -0.176 0.000 2.443 19 D HA 0.379 5.016 4.640 -0.005 0.000 0.239 19 D C -1.289 174.748 176.300 -0.438 0.000 1.136 19 D CA -0.711 53.097 54.000 -0.319 0.000 0.879 19 D CB 0.977 41.662 40.800 -0.191 0.000 1.195 19 D HN 0.236 nan 8.370 nan 0.000 0.443 20 P HA -0.003 nan 4.420 nan 0.000 0.271 20 P C -0.018 176.812 177.300 -0.782 0.000 1.233 20 P CA -0.236 62.396 63.100 -0.781 0.000 0.789 20 P CB 0.387 31.412 31.700 -1.125 0.000 0.951 21 S N 0.090 115.359 115.700 -0.719 0.000 2.815 21 S HA 0.236 4.703 4.470 -0.005 0.000 0.254 21 S C -0.253 174.195 174.600 -0.253 0.000 1.197 21 S CA -0.369 57.603 58.200 -0.380 0.000 1.216 21 S CB -1.551 61.542 63.200 -0.178 0.000 0.871 21 S HN 0.440 nan 8.310 nan 0.000 0.473 22 Y N -4.142 116.174 120.300 0.027 0.000 2.656 22 Y HA 0.752 5.299 4.550 -0.005 0.000 0.334 22 Y C -3.470 172.594 175.900 0.275 0.000 1.179 22 Y CA -3.400 54.763 58.100 0.105 0.000 1.050 22 Y CB -0.289 38.227 38.460 0.093 0.000 1.308 22 Y HN -0.111 nan 8.280 nan 0.000 0.456 23 P HA 0.169 nan 4.420 nan 0.000 0.267 23 P C -0.852 176.857 177.300 0.682 0.000 1.200 23 P CA 0.809 64.182 63.100 0.456 0.000 0.772 23 P CB 0.259 32.087 31.700 0.212 0.000 0.855 24 H N 0.562 119.968 119.070 0.560 0.000 3.003 24 H HA 0.488 5.041 4.556 -0.005 0.000 0.327 24 H C -0.787 174.768 175.328 0.378 0.000 1.353 24 H CA -1.085 55.271 56.048 0.513 0.000 1.142 24 H CB 0.408 30.403 29.762 0.388 0.000 1.864 24 H HN 0.313 nan 8.280 nan 0.000 0.529 25 I N -0.502 120.213 120.570 0.241 0.000 2.577 25 I HA 0.874 5.041 4.170 -0.005 0.000 0.305 25 I C -0.020 176.192 176.117 0.158 0.000 0.986 25 I CA -0.796 60.502 61.300 -0.003 0.000 1.189 25 I CB 2.032 39.922 38.000 -0.183 0.000 1.355 25 I HN 0.749 nan 8.210 nan 0.000 0.476 26 G N 4.994 113.863 108.800 0.114 0.000 2.696 26 G HA2 0.668 4.625 3.960 -0.005 0.000 0.295 26 G HA3 0.668 4.625 3.960 -0.005 0.000 0.295 26 G C -1.380 173.585 174.900 0.108 0.000 1.398 26 G CA -0.813 44.374 45.100 0.145 0.000 0.920 26 G HN 0.639 nan 8.290 nan 0.000 0.492 27 I N 1.489 122.106 120.570 0.078 0.000 2.339 27 I HA 0.268 4.434 4.170 -0.005 0.000 0.290 27 I C -1.008 175.121 176.117 0.019 0.000 0.994 27 I CA -0.693 60.659 61.300 0.087 0.000 1.191 27 I CB 1.802 39.871 38.000 0.115 0.000 1.343 27 I HN 0.203 nan 8.210 nan 0.000 0.458 28 D N 7.877 128.334 120.400 0.095 0.000 2.381 28 D HA 0.428 5.065 4.640 -0.005 0.000 0.235 28 D C -0.419 175.967 176.300 0.144 0.000 1.068 28 D CA -0.148 53.909 54.000 0.095 0.000 0.832 28 D CB 2.103 43.033 40.800 0.217 0.000 1.101 28 D HN 0.148 nan 8.370 nan 0.000 0.515 29 I N 2.573 123.186 120.570 0.073 0.000 2.437 29 I HA 0.135 4.302 4.170 -0.005 0.000 0.279 29 I C 0.736 176.916 176.117 0.105 0.000 1.028 29 I CA -0.545 60.830 61.300 0.125 0.000 1.142 29 I CB 0.870 38.949 38.000 0.132 0.000 1.266 29 I HN 0.438 nan 8.210 nan 0.000 0.461 30 K N 1.800 122.326 120.400 0.210 0.000 3.193 30 K HA -0.204 4.113 4.320 -0.005 0.000 0.294 30 K C 0.269 176.878 176.600 0.014 0.000 1.185 30 K CA 0.945 57.372 56.287 0.232 0.000 0.866 30 K CB -0.942 31.640 32.500 0.138 0.000 1.227 30 K HN 0.602 nan 8.250 nan 0.000 0.467 31 S N -0.756 114.743 115.700 -0.334 0.000 2.535 31 S HA 0.325 4.791 4.470 -0.005 0.000 0.272 31 S C 0.294 174.198 174.600 -1.160 0.000 1.149 31 S CA -0.438 57.270 58.200 -0.820 0.000 0.888 31 S CB 2.337 65.319 63.200 -0.364 0.000 1.110 31 S HN 0.055 nan 8.310 nan 0.000 0.463 32 V N 3.971 123.059 119.914 -1.377 0.000 2.913 32 V HA 0.159 4.276 4.120 -0.005 0.000 0.260 32 V C 0.890 176.830 176.094 -0.257 0.000 1.098 32 V CA 1.300 63.227 62.300 -0.621 0.000 1.121 32 V CB -0.510 31.129 31.823 -0.306 0.000 0.714 32 V HN 0.694 nan 8.190 nan 0.000 0.487 33 R N 1.238 121.575 120.500 -0.272 0.000 2.248 33 R HA 0.276 4.613 4.340 -0.005 0.000 0.337 33 R C 0.361 176.572 176.300 -0.148 0.000 1.106 33 R CA -0.068 55.935 56.100 -0.160 0.000 0.959 33 R CB 0.651 30.862 30.300 -0.148 0.000 1.075 33 R HN 0.286 nan 8.270 nan 0.000 0.480 34 S N 2.853 118.496 115.700 -0.094 0.000 2.560 34 S HA 0.002 4.469 4.470 -0.005 0.000 0.284 34 S C 1.196 175.702 174.600 -0.155 0.000 1.327 34 S CA -0.284 57.864 58.200 -0.086 0.000 1.055 34 S CB 0.733 63.933 63.200 0.000 0.000 0.868 34 S HN 0.439 nan 8.310 nan 0.000 0.506 35 K N 1.437 121.672 120.400 -0.275 0.000 2.288 35 K HA 0.104 4.421 4.320 -0.005 0.000 0.201 35 K C 0.462 176.849 176.600 -0.355 0.000 1.048 35 K CA 0.908 56.921 56.287 -0.457 0.000 0.956 35 K CB -0.102 31.741 32.500 -1.094 0.000 0.746 35 K HN 0.462 nan 8.250 nan 0.000 0.461 36 K N 0.118 120.385 120.400 -0.220 0.000 2.542 36 K HA 0.194 4.510 4.320 -0.005 0.000 0.259 36 K C -1.397 175.222 176.600 0.032 0.000 0.932 36 K CA -0.323 55.941 56.287 -0.039 0.000 0.820 36 K CB 1.707 34.241 32.500 0.057 0.000 1.345 36 K HN 0.027 nan 8.250 nan 0.000 0.432 37 T N -0.370 114.232 114.554 0.080 0.000 2.883 37 T HA 0.920 5.267 4.350 -0.005 0.000 0.296 37 T C -1.100 173.713 174.700 0.188 0.000 1.117 37 T CA -0.876 61.317 62.100 0.155 0.000 1.006 37 T CB 1.791 70.744 68.868 0.141 0.000 1.191 37 T HN 0.631 nan 8.240 nan 0.000 0.508 38 A N 1.045 124.015 122.820 0.250 0.000 2.475 38 A HA 0.752 5.069 4.320 -0.005 0.000 0.301 38 A C -0.385 177.405 177.584 0.344 0.000 1.059 38 A CA -1.051 51.129 52.037 0.238 0.000 0.710 38 A CB 1.501 20.602 19.000 0.168 0.000 1.288 38 A HN 1.054 nan 8.150 nan 0.000 0.408 39 K N 0.900 121.424 120.400 0.206 0.000 2.451 39 K HA 0.171 4.488 4.320 -0.005 0.000 0.280 39 K C -1.159 175.600 176.600 0.265 0.000 1.020 39 K CA 0.289 56.608 56.287 0.054 0.000 1.008 39 K CB 0.363 32.527 32.500 -0.561 0.000 0.917 39 K HN 0.629 nan 8.250 nan 0.000 0.478 40 W N 5.442 126.827 121.300 0.141 0.000 2.683 40 W HA 0.290 4.947 4.660 -0.005 0.000 0.329 40 W C -1.207 175.392 176.519 0.133 0.000 1.037 40 W CA -1.324 56.106 57.345 0.142 0.000 1.232 40 W CB 0.875 30.435 29.460 0.167 0.000 1.390 40 W HN 0.553 nan 8.180 nan 0.000 0.465 41 N N 6.404 125.016 118.700 -0.146 0.000 2.482 41 N HA 0.103 4.840 4.740 -0.005 0.000 0.242 41 N C -0.218 174.842 175.510 -0.750 0.000 1.100 41 N CA -0.100 52.742 53.050 -0.347 0.000 0.946 41 N CB 0.324 38.722 38.487 -0.147 0.000 1.227 41 N HN 0.460 nan 8.380 nan 0.000 0.508 42 M N 2.565 121.512 119.600 -1.088 0.000 2.219 42 M HA 0.111 4.588 4.480 -0.005 0.000 0.353 42 M C -0.719 175.249 176.300 -0.553 0.000 1.304 42 M CA 0.293 54.964 55.300 -1.047 0.000 1.115 42 M CB 0.278 32.229 32.600 -1.082 0.000 1.664 42 M HN 0.490 nan 8.290 nan 0.000 0.459 43 Q N 4.299 123.712 119.800 -0.645 0.000 2.431 43 Q HA 0.241 4.578 4.340 -0.005 0.000 0.249 43 Q C -0.283 175.510 176.000 -0.346 0.000 1.025 43 Q CA -0.344 55.058 55.803 -0.668 0.000 0.835 43 Q CB 0.751 28.789 28.738 -1.167 0.000 1.207 43 Q HN 0.639 nan 8.270 nan 0.000 0.490 44 N N 1.338 119.911 118.700 -0.211 0.000 2.359 44 N HA -0.106 4.631 4.740 -0.005 0.000 0.261 44 N C 0.796 176.271 175.510 -0.057 0.000 1.267 44 N CA 1.475 54.468 53.050 -0.095 0.000 0.864 44 N CB 0.391 38.820 38.487 -0.096 0.000 1.063 44 N HN 0.936 nan 8.380 nan 0.000 0.474 45 G N 2.198 111.008 108.800 0.017 0.000 2.184 45 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.264 45 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.264 45 G C -0.080 174.846 174.900 0.044 0.000 0.975 45 G CA 0.341 45.461 45.100 0.034 0.000 0.642 45 G HN 0.565 nan 8.290 nan 0.000 0.536 46 K N 0.104 120.530 120.400 0.042 0.000 2.087 46 K HA 0.664 4.981 4.320 -0.005 0.000 0.255 46 K C 0.399 177.136 176.600 0.229 0.000 0.988 46 K CA -0.927 55.414 56.287 0.089 0.000 0.915 46 K CB 1.657 34.131 32.500 -0.043 0.000 1.043 46 K HN 0.121 nan 8.250 nan 0.000 0.457 47 V N 2.008 122.007 119.914 0.142 0.000 2.408 47 V HA 0.333 4.450 4.120 -0.005 0.000 0.267 47 V C 0.850 176.797 176.094 -0.246 0.000 1.047 47 V CA -0.527 61.745 62.300 -0.048 0.000 0.937 47 V CB 0.793 32.595 31.823 -0.036 0.000 0.999 47 V HN 0.798 nan 8.190 nan 0.000 0.472 48 G N 3.486 111.696 108.800 -0.983 0.000 2.462 48 G HA2 0.647 4.604 3.960 -0.005 0.000 0.319 48 G HA3 0.647 4.604 3.960 -0.005 0.000 0.319 48 G C -0.518 173.679 174.900 -1.171 0.000 1.171 48 G CA -0.375 43.757 45.100 -1.615 0.000 0.920 48 G HN 0.576 nan 8.290 nan 0.000 0.499 49 T N -0.121 114.041 114.554 -0.655 0.000 2.881 49 T HA 0.649 4.995 4.350 -0.005 0.000 0.290 49 T C -0.327 174.128 174.700 -0.408 0.000 1.000 49 T CA -0.142 61.694 62.100 -0.439 0.000 0.978 49 T CB 1.721 70.385 68.868 -0.341 0.000 0.997 49 T HN 0.920 nan 8.240 nan 0.000 0.443 50 A N 3.133 125.563 122.820 -0.649 0.000 2.331 50 A HA 0.745 5.062 4.320 -0.005 0.000 0.320 50 A C -0.849 176.312 177.584 -0.704 0.000 1.138 50 A CA -0.750 50.865 52.037 -0.702 0.000 0.790 50 A CB 0.754 19.078 19.000 -1.126 0.000 1.206 50 A HN 0.893 nan 8.150 nan 0.000 0.470 51 H N 1.719 120.682 119.070 -0.179 0.000 2.538 51 H HA 0.577 5.130 4.556 -0.005 0.000 0.353 51 H C -1.291 174.010 175.328 -0.045 0.000 1.109 51 H CA -0.290 55.703 56.048 -0.091 0.000 1.192 51 H CB 1.765 31.489 29.762 -0.063 0.000 1.555 51 H HN 0.515 nan 8.280 nan 0.000 0.518 52 I N 3.755 124.387 120.570 0.104 0.000 2.509 52 I HA 0.355 4.522 4.170 -0.005 0.000 0.293 52 I C -0.291 175.900 176.117 0.123 0.000 1.020 52 I CA -0.247 61.135 61.300 0.136 0.000 1.088 52 I CB 2.054 40.141 38.000 0.145 0.000 1.267 52 I HN 0.364 nan 8.210 nan 0.000 0.430 53 I N 5.727 126.351 120.570 0.090 0.000 2.656 53 I HA 0.441 4.608 4.170 -0.005 0.000 0.292 53 I C -1.550 174.506 176.117 -0.102 0.000 1.144 53 I CA -0.807 60.471 61.300 -0.037 0.000 1.038 53 I CB 2.293 40.262 38.000 -0.052 0.000 1.244 53 I HN 0.495 nan 8.210 nan 0.000 0.420 54 Y N 5.830 125.792 120.300 -0.563 0.000 2.544 54 Y HA 0.573 5.120 4.550 -0.005 0.000 0.342 54 Y C -1.499 174.108 175.900 -0.489 0.000 1.062 54 Y CA -0.686 57.055 58.100 -0.598 0.000 1.023 54 Y CB 1.900 39.731 38.460 -1.049 0.000 1.308 54 Y HN 0.755 nan 8.280 nan 0.000 0.457 55 N N -0.000 118.031 118.700 -1.114 0.000 2.329 55 N HA 0.290 5.026 4.740 -0.005 0.000 0.282 55 N C -0.552 174.384 175.510 -0.958 0.000 1.198 55 N CA -0.285 52.298 53.050 -0.778 0.000 0.790 55 N CB 1.752 40.005 38.487 -0.389 0.000 1.579 55 N HN 0.429 nan 8.380 nan 0.000 0.475 56 S N -0.546 114.905 115.700 -0.416 0.000 2.555 56 S HA -0.032 4.435 4.470 -0.005 0.000 0.230 56 S C 1.057 175.550 174.600 -0.178 0.000 0.978 56 S CA 0.631 58.724 58.200 -0.179 0.000 0.934 56 S CB -0.474 62.734 63.200 0.014 0.000 0.766 56 S HN 0.380 nan 8.310 nan 0.000 0.533 57 V N 1.575 121.356 119.914 -0.222 0.000 2.403 57 V HA 0.211 4.328 4.120 -0.005 0.000 0.239 57 V C 2.827 178.824 176.094 -0.162 0.000 1.041 57 V CA 1.459 63.669 62.300 -0.151 0.000 1.051 57 V CB -1.441 30.305 31.823 -0.128 0.000 0.704 57 V HN 0.571 nan 8.190 nan 0.000 0.472 58 G N -0.998 107.676 108.800 -0.210 0.000 2.448 58 G HA2 -0.147 3.809 3.960 -0.005 0.000 0.218 58 G HA3 -0.147 3.809 3.960 -0.005 0.000 0.218 58 G C 0.780 175.572 174.900 -0.180 0.000 1.135 58 G CA 0.419 45.412 45.100 -0.178 0.000 0.784 58 G HN 0.544 nan 8.290 nan 0.000 0.543 59 K N -0.689 119.541 120.400 -0.284 0.000 3.257 59 K HA -0.203 4.113 4.320 -0.005 0.000 0.270 59 K C 0.086 176.679 176.600 -0.013 0.000 0.984 59 K CA 0.559 56.761 56.287 -0.143 0.000 0.739 59 K CB -0.904 31.583 32.500 -0.021 0.000 1.351 59 K HN 0.511 nan 8.250 nan 0.000 0.463 60 R N 1.544 121.997 120.500 -0.078 0.000 2.500 60 R HA 0.266 4.603 4.340 -0.005 0.000 0.299 60 R C -1.254 175.151 176.300 0.176 0.000 1.038 60 R CA -0.883 55.242 56.100 0.042 0.000 0.903 60 R CB 0.892 31.175 30.300 -0.027 0.000 1.177 60 R HN 0.136 nan 8.270 nan 0.000 0.455 61 L N 3.378 124.798 121.223 0.328 0.000 2.313 61 L HA 0.396 4.733 4.340 -0.005 0.000 0.282 61 L C -1.075 175.934 176.870 0.232 0.000 1.092 61 L CA 0.683 55.733 54.840 0.350 0.000 0.831 61 L CB 1.448 43.720 42.059 0.355 0.000 1.159 61 L HN 0.562 nan 8.230 nan 0.000 0.442 62 S N 3.476 119.279 115.700 0.172 0.000 2.566 62 S HA 0.970 5.437 4.470 -0.005 0.000 0.298 62 S C -0.847 173.832 174.600 0.133 0.000 1.083 62 S CA -0.328 57.949 58.200 0.128 0.000 0.978 62 S CB 1.853 65.094 63.200 0.068 0.000 1.073 62 S HN 0.955 nan 8.310 nan 0.000 0.491 63 A N 1.472 124.358 122.820 0.110 0.000 2.549 63 A HA 0.809 5.126 4.320 -0.005 0.000 0.297 63 A C -1.430 176.184 177.584 0.051 0.000 1.061 63 A CA -0.695 51.394 52.037 0.086 0.000 0.690 63 A CB 1.211 20.265 19.000 0.089 0.000 1.287 63 A HN 0.697 nan 8.150 nan 0.000 0.402 64 V N 0.427 120.366 119.914 0.041 0.000 2.656 64 V HA 0.743 4.860 4.120 -0.005 0.000 0.307 64 V C -0.551 175.525 176.094 -0.029 0.000 1.051 64 V CA -0.790 61.531 62.300 0.034 0.000 0.893 64 V CB 1.523 33.399 31.823 0.090 0.000 0.999 64 V HN 0.727 nan 8.190 nan 0.000 0.426 65 V N 3.196 123.072 119.914 -0.064 0.000 2.487 65 V HA 0.787 4.904 4.120 -0.005 0.000 0.298 65 V C 0.049 176.169 176.094 0.043 0.000 1.028 65 V CA -0.167 62.063 62.300 -0.115 0.000 0.860 65 V CB 1.771 33.366 31.823 -0.380 0.000 0.991 65 V HN 1.138 nan 8.190 nan 0.000 0.427 66 S N 4.012 119.702 115.700 -0.018 0.000 2.599 66 S HA 0.869 5.336 4.470 -0.005 0.000 0.287 66 S C -1.418 173.107 174.600 -0.125 0.000 1.105 66 S CA -0.743 57.486 58.200 0.047 0.000 0.899 66 S CB 1.967 65.206 63.200 0.066 0.000 1.100 66 S HN 0.416 nan 8.310 nan 0.000 0.482 67 Y N 0.189 120.546 120.300 0.095 0.000 2.598 67 Y HA 0.496 5.043 4.550 -0.005 0.000 0.340 67 Y C -1.871 174.042 175.900 0.022 0.000 1.038 67 Y CA -2.181 55.941 58.100 0.036 0.000 1.100 67 Y CB 1.508 39.998 38.460 0.049 0.000 1.281 67 Y HN 0.425 nan 8.280 nan 0.000 0.488 68 P HA -0.171 nan 4.420 nan 0.000 0.218 68 P C 0.431 177.785 177.300 0.089 0.000 1.146 68 P CA 1.939 65.102 63.100 0.105 0.000 0.813 68 P CB -0.016 31.733 31.700 0.082 0.000 0.778 69 N N -1.753 117.005 118.700 0.098 0.000 2.521 69 N HA 0.014 4.751 4.740 -0.005 0.000 0.188 69 N C 1.272 176.822 175.510 0.066 0.000 1.146 69 N CA 0.712 53.798 53.050 0.060 0.000 0.893 69 N CB -0.329 38.175 38.487 0.028 0.000 0.975 69 N HN 0.118 nan 8.380 nan 0.000 0.451 70 G N 0.408 109.265 108.800 0.094 0.000 2.232 70 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.226 70 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.226 70 G C -0.303 174.661 174.900 0.107 0.000 0.996 70 G CA 0.086 45.237 45.100 0.085 0.000 0.626 70 G HN 0.526 nan 8.290 nan 0.000 0.509 71 D N 1.450 121.931 120.400 0.134 0.000 2.414 71 D HA 0.541 5.178 4.640 -0.005 0.000 0.242 71 D C 0.608 177.040 176.300 0.220 0.000 1.129 71 D CA 1.170 55.263 54.000 0.154 0.000 0.885 71 D CB 0.931 41.817 40.800 0.143 0.000 1.198 71 D HN 0.828 nan 8.370 nan 0.000 0.437 72 S N 1.194 117.012 115.700 0.196 0.000 2.579 72 S HA 0.861 5.328 4.470 -0.005 0.000 0.272 72 S C -1.217 173.510 174.600 0.212 0.000 1.141 72 S CA -0.914 57.412 58.200 0.211 0.000 0.843 72 S CB 1.603 64.884 63.200 0.135 0.000 1.122 72 S HN 0.596 nan 8.310 nan 0.000 0.468 73 A N 1.035 123.984 122.820 0.215 0.000 2.435 73 A HA 0.905 5.222 4.320 -0.005 0.000 0.304 73 A C -0.447 177.192 177.584 0.092 0.000 1.064 73 A CA -0.754 51.389 52.037 0.177 0.000 0.727 73 A CB 1.747 20.914 19.000 0.278 0.000 1.284 73 A HN 0.882 nan 8.150 nan 0.000 0.415 74 T N 0.557 115.163 114.554 0.086 0.000 2.900 74 T HA 0.659 5.005 4.350 -0.005 0.000 0.295 74 T C -1.355 173.393 174.700 0.081 0.000 1.044 74 T CA -0.472 61.669 62.100 0.067 0.000 0.995 74 T CB 1.642 70.547 68.868 0.062 0.000 1.072 74 T HN 1.309 nan 8.240 nan 0.000 0.473 75 V N 1.663 121.627 119.914 0.083 0.000 2.932 75 V HA 0.815 4.932 4.120 -0.005 0.000 0.307 75 V C -1.379 174.789 176.094 0.123 0.000 1.147 75 V CA -0.242 62.123 62.300 0.107 0.000 0.951 75 V CB 2.413 34.304 31.823 0.115 0.000 1.031 75 V HN 0.951 nan 8.190 nan 0.000 0.426 76 S N 4.671 120.457 115.700 0.144 0.000 2.549 76 S HA 0.786 5.253 4.470 -0.005 0.000 0.280 76 S C -2.015 172.733 174.600 0.247 0.000 1.109 76 S CA -0.428 57.871 58.200 0.165 0.000 0.905 76 S CB 1.850 65.113 63.200 0.106 0.000 1.081 76 S HN 0.837 nan 8.310 nan 0.000 0.477 77 Y N 1.565 121.922 120.300 0.095 0.000 2.362 77 Y HA 0.352 4.899 4.550 -0.005 0.000 0.326 77 Y C -1.600 174.363 175.900 0.105 0.000 1.083 77 Y CA -1.187 56.969 58.100 0.094 0.000 1.073 77 Y CB 1.034 39.556 38.460 0.103 0.000 1.211 77 Y HN 0.530 nan 8.280 nan 0.000 0.433 78 D N 4.876 124.997 120.400 -0.466 0.000 2.339 78 D HA 0.397 5.034 4.640 -0.005 0.000 0.256 78 D C -0.918 175.048 176.300 -0.557 0.000 1.214 78 D CA 0.709 54.487 54.000 -0.368 0.000 0.877 78 D CB 1.482 42.132 40.800 -0.250 0.000 1.111 78 D HN 0.353 nan 8.370 nan 0.000 0.478 79 V N 2.409 122.218 119.914 -0.176 0.000 3.000 79 V HA 0.213 4.330 4.120 -0.005 0.000 0.300 79 V C -1.762 174.401 176.094 0.114 0.000 1.251 79 V CA -0.881 61.385 62.300 -0.057 0.000 0.972 79 V CB 2.641 34.519 31.823 0.092 0.000 1.065 79 V HN 0.308 nan 8.190 nan 0.000 0.431 80 D N 5.036 125.481 120.400 0.075 0.000 2.428 80 D HA 0.339 4.976 4.640 -0.005 0.000 0.221 80 D C 1.067 177.410 176.300 0.071 0.000 1.123 80 D CA -0.128 53.937 54.000 0.108 0.000 0.869 80 D CB 1.192 42.008 40.800 0.027 0.000 1.032 80 D HN 0.571 nan 8.370 nan 0.000 0.506 81 L N 2.390 123.665 121.223 0.087 0.000 2.362 81 L HA -0.094 4.243 4.340 -0.005 0.000 0.219 81 L C 1.332 178.204 176.870 0.003 0.000 1.134 81 L CA 0.444 55.283 54.840 -0.002 0.000 0.807 81 L CB -0.056 41.879 42.059 -0.208 0.000 0.927 81 L HN 0.305 nan 8.230 nan 0.000 0.447 82 D N 0.445 120.777 120.400 -0.113 0.000 2.190 82 D HA -0.178 4.459 4.640 -0.005 0.000 0.200 82 D C 1.660 177.675 176.300 -0.475 0.000 0.992 82 D CA 1.114 54.771 54.000 -0.571 0.000 0.854 82 D CB -0.136 40.348 40.800 -0.527 0.000 0.936 82 D HN 0.261 nan 8.370 nan 0.000 0.462 83 N N -0.432 118.152 118.700 -0.193 0.000 2.398 83 N HA -0.026 4.711 4.740 -0.005 0.000 0.188 83 N C 1.467 176.979 175.510 0.004 0.000 1.122 83 N CA 0.094 53.086 53.050 -0.096 0.000 0.866 83 N CB 1.133 39.587 38.487 -0.056 0.000 0.970 83 N HN 0.211 nan 8.380 nan 0.000 0.462 84 V N -1.111 118.831 119.914 0.047 0.000 2.996 84 V HA 0.316 4.433 4.120 -0.005 0.000 0.235 84 V C 0.447 176.637 176.094 0.160 0.000 1.205 84 V CA 0.123 62.484 62.300 0.102 0.000 1.225 84 V CB 0.220 32.106 31.823 0.105 0.000 0.995 84 V HN -0.078 nan 8.190 nan 0.000 0.484 85 L N 3.324 124.679 121.223 0.220 0.000 2.395 85 L HA 0.448 4.785 4.340 -0.005 0.000 0.269 85 L C -2.063 175.092 176.870 0.474 0.000 1.133 85 L CA -1.837 53.180 54.840 0.294 0.000 0.812 85 L CB 1.024 43.261 42.059 0.296 0.000 1.125 85 L HN 0.229 nan 8.230 nan 0.000 0.452 86 P HA -0.024 nan 4.420 nan 0.000 0.272 86 P C 0.173 177.499 177.300 0.044 0.000 1.230 86 P CA -0.208 63.050 63.100 0.263 0.000 0.788 86 P CB 0.806 32.594 31.700 0.147 0.000 0.949 87 E N 1.096 121.068 120.200 -0.381 0.000 2.085 87 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 87 E C -0.314 175.846 176.600 -0.734 0.000 0.994 87 E CA 1.119 56.744 56.400 -1.291 0.000 0.801 87 E CB -0.035 28.994 29.700 -1.118 0.000 0.743 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 W N 0.307 121.424 121.300 -0.305 0.000 2.551 88 W HA 0.412 5.070 4.660 -0.003 0.000 0.330 88 W C -0.413 176.046 176.519 -0.099 0.000 1.063 88 W CA -0.800 56.433 57.345 -0.185 0.000 1.222 88 W CB 1.591 30.922 29.460 -0.215 0.000 1.349 88 W HN -0.109 nan 8.180 nan 0.000 0.536 89 V N 0.068 120.094 119.914 0.186 0.000 3.182 89 V HA 0.686 4.803 4.120 -0.005 0.000 0.308 89 V C -0.727 175.415 176.094 0.080 0.000 1.240 89 V CA -1.806 60.548 62.300 0.089 0.000 1.063 89 V CB 2.099 33.931 31.823 0.016 0.000 1.076 89 V HN 0.582 nan 8.190 nan 0.000 0.446 90 R N 0.074 120.572 120.500 -0.004 0.000 2.832 90 R HA 0.876 5.213 4.340 -0.005 0.000 0.271 90 R C -1.109 175.067 176.300 -0.206 0.000 0.996 90 R CA -0.549 55.522 56.100 -0.049 0.000 0.977 90 R CB 2.255 32.528 30.300 -0.045 0.000 1.168 90 R HN 1.035 nan 8.270 nan 0.000 0.482 91 V N -1.532 118.242 119.914 -0.232 0.000 2.864 91 V HA 1.011 5.128 4.120 -0.005 0.000 0.314 91 V C -0.164 175.747 176.094 -0.305 0.000 1.073 91 V CA -0.457 61.579 62.300 -0.439 0.000 0.956 91 V CB 1.773 33.312 31.823 -0.474 0.000 1.023 91 V HN 0.917 nan 8.190 nan 0.000 0.435 92 G N 2.043 110.339 108.800 -0.840 0.000 2.600 92 G HA2 0.645 4.601 3.960 -0.005 0.000 0.293 92 G HA3 0.645 4.601 3.960 -0.005 0.000 0.293 92 G C -1.969 172.387 174.900 -0.907 0.000 1.408 92 G CA -0.992 43.611 45.100 -0.828 0.000 0.782 92 G HN 0.910 nan 8.290 nan 0.000 0.482 93 L N 0.467 121.321 121.223 -0.615 0.000 2.362 93 L HA 0.785 5.122 4.340 -0.005 0.000 0.271 93 L C 0.009 176.827 176.870 -0.087 0.000 1.002 93 L CA -0.870 53.688 54.840 -0.470 0.000 0.818 93 L CB 2.186 43.725 42.059 -0.867 0.000 1.298 93 L HN 0.568 nan 8.230 nan 0.000 0.420 94 S N 1.274 116.926 115.700 -0.081 0.000 2.599 94 S HA 0.966 5.433 4.470 -0.005 0.000 0.287 94 S C -1.213 173.285 174.600 -0.170 0.000 1.105 94 S CA -0.169 57.945 58.200 -0.144 0.000 0.899 94 S CB 2.070 65.083 63.200 -0.313 0.000 1.100 94 S HN 0.814 nan 8.310 nan 0.000 0.482 95 A N 1.519 124.251 122.820 -0.146 0.000 2.610 95 A HA 0.881 5.198 4.320 -0.005 0.000 0.291 95 A C -0.838 176.699 177.584 -0.080 0.000 1.086 95 A CA -0.313 51.663 52.037 -0.103 0.000 0.677 95 A CB 1.156 20.104 19.000 -0.087 0.000 1.278 95 A HN 1.679 nan 8.150 nan 0.000 0.414 96 S N -0.691 114.984 115.700 -0.042 0.000 2.596 96 S HA 0.918 5.385 4.470 -0.005 0.000 0.270 96 S C -0.455 174.143 174.600 -0.003 0.000 1.155 96 S CA 0.159 58.340 58.200 -0.032 0.000 0.827 96 S CB 1.483 64.663 63.200 -0.034 0.000 1.130 96 S HN 2.239 nan 8.310 nan 0.000 0.467 97 T N -1.884 112.664 114.554 -0.011 0.000 2.887 97 T HA 0.927 5.274 4.350 -0.005 0.000 0.292 97 T C 0.397 175.077 174.700 -0.033 0.000 1.087 97 T CA -0.217 61.881 62.100 -0.004 0.000 1.009 97 T CB 1.246 70.116 68.868 0.004 0.000 1.203 97 T HN 1.341 nan 8.240 nan 0.000 0.518 98 G N -0.184 108.581 108.800 -0.059 0.000 3.420 98 G HA2 0.454 4.411 3.960 -0.005 0.000 0.183 98 G HA3 0.454 4.411 3.960 -0.005 0.000 0.183 98 G C 0.140 174.953 174.900 -0.146 0.000 1.315 98 G CA -0.536 44.503 45.100 -0.102 0.000 0.958 98 G HN 0.597 nan 8.290 nan 0.000 0.745 99 L N -0.041 121.026 121.223 -0.259 0.000 2.156 99 L HA 0.335 4.672 4.340 -0.005 0.000 0.208 99 L C 0.289 176.893 176.870 -0.443 0.000 1.095 99 L CA 0.852 55.458 54.840 -0.390 0.000 0.770 99 L CB -0.551 41.164 42.059 -0.572 0.000 0.914 99 L HN 0.280 nan 8.230 nan 0.000 0.439 100 Y N -0.621 119.563 120.300 -0.194 0.000 2.567 100 Y HA 0.547 5.094 4.550 -0.005 0.000 0.333 100 Y C 0.367 176.216 175.900 -0.087 0.000 1.106 100 Y CA -1.537 56.481 58.100 -0.137 0.000 1.157 100 Y CB 1.015 39.360 38.460 -0.191 0.000 1.277 100 Y HN -0.089 nan 8.280 nan 0.000 0.490 101 K N 0.274 120.770 120.400 0.161 0.000 2.495 101 K HA 0.779 5.096 4.320 -0.005 0.000 0.268 101 K C -1.704 174.950 176.600 0.090 0.000 1.008 101 K CA -0.941 55.398 56.287 0.087 0.000 0.882 101 K CB 3.391 35.923 32.500 0.054 0.000 1.443 101 K HN 0.782 nan 8.250 nan 0.000 0.447 102 E N -0.165 120.079 120.200 0.075 0.000 2.416 102 E HA 0.171 4.518 4.350 -0.005 0.000 0.280 102 E C -1.270 175.372 176.600 0.071 0.000 1.055 102 E CA -1.007 55.440 56.400 0.079 0.000 0.825 102 E CB 1.377 31.140 29.700 0.105 0.000 1.312 102 E HN 0.708 nan 8.360 nan 0.000 0.452 103 T N -0.271 114.330 114.554 0.078 0.000 2.919 103 T HA 0.299 4.646 4.350 -0.005 0.000 0.302 103 T C -0.129 174.634 174.700 0.104 0.000 1.031 103 T CA -0.468 61.678 62.100 0.077 0.000 1.127 103 T CB -0.022 68.895 68.868 0.083 0.000 0.952 103 T HN 0.514 nan 8.240 nan 0.000 0.540 104 N N 1.493 120.237 118.700 0.074 0.000 2.886 104 N HA 0.254 4.991 4.740 -0.005 0.000 0.285 104 N C -1.020 174.525 175.510 0.059 0.000 1.706 104 N CA -0.527 52.569 53.050 0.076 0.000 0.904 104 N CB 0.992 39.490 38.487 0.019 0.000 1.224 104 N HN 0.590 nan 8.380 nan 0.000 0.488 105 T N 1.443 116.068 114.554 0.119 0.000 2.780 105 T HA 0.316 4.663 4.350 -0.005 0.000 0.294 105 T C 0.227 175.021 174.700 0.155 0.000 0.949 105 T CA -0.203 61.954 62.100 0.095 0.000 1.074 105 T CB 0.970 69.907 68.868 0.115 0.000 0.910 105 T HN 0.107 nan 8.240 nan 0.000 0.501 106 I N 4.504 125.111 120.570 0.061 0.000 2.336 106 I HA 0.235 4.402 4.170 -0.005 0.000 0.292 106 I C 0.359 176.629 176.117 0.255 0.000 0.991 106 I CA -0.578 60.815 61.300 0.155 0.000 1.227 106 I CB 1.477 39.451 38.000 -0.044 0.000 1.366 106 I HN 0.541 nan 8.210 nan 0.000 0.466 107 L N 4.435 125.890 121.223 0.386 0.000 2.515 107 L HA 0.157 4.494 4.340 -0.005 0.000 0.223 107 L C 0.733 177.916 176.870 0.521 0.000 1.079 107 L CA 0.553 55.635 54.840 0.403 0.000 0.857 107 L CB -0.191 42.014 42.059 0.243 0.000 1.050 107 L HN 0.773 nan 8.230 nan 0.000 0.476 108 S N -2.731 113.317 115.700 0.579 0.000 2.567 108 S HA 0.582 5.049 4.470 -0.005 0.000 0.270 108 S C -2.092 172.955 174.600 0.744 0.000 1.152 108 S CA -0.737 57.779 58.200 0.528 0.000 0.835 108 S CB 1.797 65.178 63.200 0.303 0.000 1.115 108 S HN 0.086 nan 8.310 nan 0.000 0.459 109 W N 2.418 124.011 121.300 0.489 0.000 3.615 109 W HA 0.672 5.328 4.660 -0.006 0.000 0.319 109 W C -1.242 175.539 176.519 0.436 0.000 1.172 109 W CA -0.216 57.461 57.345 0.553 0.000 1.240 109 W CB 1.522 31.415 29.460 0.721 0.000 1.313 109 W HN 1.274 nan 8.180 nan 0.000 0.487 110 S N 4.779 120.608 115.700 0.216 0.000 2.599 110 S HA 0.909 5.376 4.470 -0.005 0.000 0.294 110 S C -1.597 172.763 174.600 -0.400 0.000 1.094 110 S CA -0.592 57.461 58.200 -0.245 0.000 0.931 110 S CB 2.725 65.880 63.200 -0.075 0.000 1.093 110 S HN 0.724 nan 8.310 nan 0.000 0.488 111 F N 0.353 119.687 119.950 -1.026 0.000 2.628 111 F HA 0.659 5.183 4.527 -0.005 0.000 0.309 111 F C -1.400 174.036 175.800 -0.607 0.000 1.108 111 F CA 0.018 57.484 58.000 -0.889 0.000 0.971 111 F CB 1.977 40.105 39.000 -1.453 0.000 1.279 111 F HN 0.781 nan 8.300 nan 0.000 0.441 112 T N 3.273 117.151 114.554 -1.127 0.000 2.952 112 T HA 0.629 4.976 4.350 -0.005 0.000 0.305 112 T C -1.324 172.824 174.700 -0.919 0.000 1.064 112 T CA -0.812 60.855 62.100 -0.722 0.000 1.008 112 T CB 1.601 70.276 68.868 -0.321 0.000 1.078 112 T HN 0.698 nan 8.240 nan 0.000 0.459 113 S N 2.563 117.978 115.700 -0.475 0.000 2.536 113 S HA 0.837 5.304 4.470 -0.005 0.000 0.287 113 S C -1.301 173.277 174.600 -0.038 0.000 1.101 113 S CA -1.061 57.051 58.200 -0.146 0.000 0.950 113 S CB 2.017 65.286 63.200 0.116 0.000 1.056 113 S HN 0.606 nan 8.310 nan 0.000 0.481 114 K N 1.469 121.865 120.400 -0.007 0.000 2.498 114 K HA 0.555 4.872 4.320 -0.005 0.000 0.254 114 K C -1.595 174.999 176.600 -0.010 0.000 0.933 114 K CA -0.638 55.636 56.287 -0.021 0.000 0.806 114 K CB 2.172 34.642 32.500 -0.050 0.000 1.301 114 K HN 0.595 nan 8.250 nan 0.000 0.432 115 L N 2.940 124.143 121.223 -0.034 0.000 2.325 115 L HA 0.512 4.849 4.340 -0.005 0.000 0.281 115 L C -0.383 176.464 176.870 -0.039 0.000 1.004 115 L CA -0.748 54.062 54.840 -0.049 0.000 0.823 115 L CB 1.466 43.450 42.059 -0.124 0.000 1.236 115 L HN 0.470 nan 8.230 nan 0.000 0.415 124 N N 1.244 119.942 118.700 -0.004 0.000 2.443 124 N HA 0.872 5.609 4.740 -0.005 0.000 0.295 124 N C -0.689 174.828 175.510 0.012 0.000 1.076 124 N CA -0.480 52.579 53.050 0.016 0.000 0.919 124 N CB 1.759 40.255 38.487 0.014 0.000 1.176 124 N HN 0.992 nan 8.380 nan 0.000 0.487 125 A N 0.816 123.660 122.820 0.040 0.000 2.604 125 A HA 0.675 4.992 4.320 -0.005 0.000 0.295 125 A C -1.947 175.688 177.584 0.086 0.000 1.067 125 A CA -0.527 51.533 52.037 0.037 0.000 0.683 125 A CB 1.093 20.095 19.000 0.004 0.000 1.281 125 A HN 0.505 nan 8.150 nan 0.000 0.407 126 L N 1.474 122.757 121.223 0.100 0.000 2.410 126 L HA 0.844 5.181 4.340 -0.005 0.000 0.270 126 L C -1.085 175.841 176.870 0.094 0.000 0.983 126 L CA -0.113 54.819 54.840 0.154 0.000 0.822 126 L CB 1.898 44.119 42.059 0.271 0.000 1.285 126 L HN 0.949 nan 8.230 nan 0.000 0.409 127 H N 4.393 123.429 119.070 -0.058 0.000 2.782 127 H HA 0.688 5.241 4.556 -0.005 0.000 0.347 127 H C -1.776 173.439 175.328 -0.189 0.000 1.038 127 H CA -0.726 55.196 56.048 -0.210 0.000 1.255 127 H CB 1.201 30.851 29.762 -0.186 0.000 1.623 127 H HN 0.480 nan 8.280 nan 0.000 0.525 128 F N 2.770 122.182 119.950 -0.897 0.000 2.588 128 F HA 0.792 5.317 4.527 -0.003 0.000 0.314 128 F C -1.896 173.258 175.800 -1.077 0.000 1.069 128 F CA -1.222 56.159 58.000 -1.032 0.000 0.931 128 F CB 1.059 39.350 39.000 -1.182 0.000 1.260 128 F HN 0.291 nan 8.300 nan 0.000 0.465 129 V N 2.421 121.926 119.914 -0.682 0.000 2.623 129 V HA 0.468 4.585 4.120 -0.005 0.000 0.304 129 V C -1.459 174.330 176.094 -0.509 0.000 1.054 129 V CA -0.711 61.309 62.300 -0.467 0.000 0.882 129 V CB 1.795 33.449 31.823 -0.282 0.000 1.002 129 V HN 0.680 nan 8.190 nan 0.000 0.424 130 F N 3.396 123.303 119.950 -0.072 0.000 2.403 130 F HA 0.534 5.057 4.527 -0.007 0.000 0.355 130 F C 1.029 176.673 175.800 -0.261 0.000 1.119 130 F CA -0.564 57.273 58.000 -0.272 0.000 1.007 130 F CB 1.618 40.273 39.000 -0.576 0.000 1.194 130 F HN 0.390 nan 8.300 nan 0.000 0.443 131 N N 1.308 119.979 118.700 -0.048 0.000 2.254 131 N HA 0.084 4.820 4.740 -0.005 0.000 0.190 131 N C -0.274 175.221 175.510 -0.025 0.000 1.107 131 N CA 0.347 53.397 53.050 -0.001 0.000 0.869 131 N CB 0.406 38.908 38.487 0.024 0.000 0.983 131 N HN 0.500 nan 8.380 nan 0.000 0.487 132 Q N -0.229 119.495 119.800 -0.128 0.000 2.320 132 Q HA 0.325 4.662 4.340 -0.005 0.000 0.272 132 Q C -1.387 174.503 176.000 -0.184 0.000 1.023 132 Q CA -0.364 55.405 55.803 -0.057 0.000 0.855 132 Q CB 1.557 30.315 28.738 0.034 0.000 1.367 132 Q HN -0.018 nan 8.270 nan 0.000 0.406 133 F N 0.392 120.424 119.950 0.137 0.000 2.443 133 F HA 0.497 5.020 4.527 -0.006 0.000 0.335 133 F C 0.784 176.625 175.800 0.068 0.000 1.104 133 F CA -0.403 57.649 58.000 0.086 0.000 1.013 133 F CB 1.735 40.748 39.000 0.022 0.000 1.136 133 F HN 0.209 nan 8.300 nan 0.000 0.470 134 S N 2.032 117.869 115.700 0.228 0.000 2.672 134 S HA 0.211 4.678 4.470 -0.005 0.000 0.276 134 S C 1.210 175.883 174.600 0.122 0.000 1.207 134 S CA -0.968 57.319 58.200 0.144 0.000 1.002 134 S CB 1.655 64.920 63.200 0.109 0.000 0.998 134 S HN 0.642 nan 8.310 nan 0.000 0.542 135 K N 0.508 120.958 120.400 0.082 0.000 2.103 135 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 135 K C -0.028 176.599 176.600 0.044 0.000 1.048 135 K CA 1.377 57.697 56.287 0.055 0.000 0.930 135 K CB -0.079 32.444 32.500 0.040 0.000 0.716 135 K HN 0.558 nan 8.250 nan 0.000 0.444 136 D N 0.950 121.378 120.400 0.046 0.000 2.514 136 D HA 0.027 4.664 4.640 -0.005 0.000 0.267 136 D C -1.141 175.186 176.300 0.046 0.000 1.165 136 D CA -0.290 53.730 54.000 0.034 0.000 0.958 136 D CB 0.610 41.423 40.800 0.022 0.000 0.992 136 D HN -0.140 nan 8.370 nan 0.000 0.506 137 Q N 2.609 122.444 119.800 0.059 0.000 2.553 137 Q HA 0.159 4.496 4.340 -0.005 0.000 0.221 137 Q C 0.775 176.804 176.000 0.048 0.000 1.219 137 Q CA 0.030 55.885 55.803 0.085 0.000 0.955 137 Q CB 0.472 29.279 28.738 0.114 0.000 1.399 137 Q HN 0.253 nan 8.270 nan 0.000 0.551 138 K N 1.238 121.646 120.400 0.013 0.000 2.362 138 K HA -0.108 4.209 4.320 -0.005 0.000 0.200 138 K C 0.194 176.700 176.600 -0.156 0.000 1.046 138 K CA 1.236 57.483 56.287 -0.066 0.000 0.952 138 K CB 0.382 32.816 32.500 -0.111 0.000 0.753 138 K HN 0.597 nan 8.250 nan 0.000 0.466 139 D N 0.079 120.431 120.400 -0.080 0.000 2.358 139 D HA 0.025 4.662 4.640 -0.005 0.000 0.224 139 D C 0.156 176.426 176.300 -0.050 0.000 1.123 139 D CA 0.046 53.947 54.000 -0.165 0.000 0.833 139 D CB -0.020 40.736 40.800 -0.073 0.000 0.946 139 D HN 0.026 nan 8.370 nan 0.000 0.505 140 L N 0.549 121.800 121.223 0.047 0.000 2.346 140 L HA 0.470 4.807 4.340 -0.005 0.000 0.276 140 L C -0.347 176.566 176.870 0.072 0.000 1.006 140 L CA -1.069 53.802 54.840 0.053 0.000 0.817 140 L CB 2.484 44.546 42.059 0.004 0.000 1.272 140 L HN -0.184 nan 8.230 nan 0.000 0.421 141 I N 4.436 125.029 120.570 0.038 0.000 2.297 141 I HA 0.274 4.441 4.170 -0.005 0.000 0.291 141 I C -0.327 175.784 176.117 -0.011 0.000 1.033 141 I CA -0.250 61.049 61.300 -0.002 0.000 1.253 141 I CB 0.967 38.919 38.000 -0.081 0.000 1.396 141 I HN 0.314 nan 8.210 nan 0.000 0.476 142 L N 7.209 128.420 121.223 -0.018 0.000 2.292 142 L HA 0.449 4.786 4.340 -0.005 0.000 0.284 142 L C -0.144 176.702 176.870 -0.041 0.000 1.065 142 L CA -0.437 54.380 54.840 -0.038 0.000 0.806 142 L CB 0.886 42.919 42.059 -0.045 0.000 1.175 142 L HN 0.572 nan 8.230 nan 0.000 0.431 143 Q N 1.434 121.205 119.800 -0.049 0.000 2.377 143 Q HA 0.596 4.933 4.340 -0.005 0.000 0.271 143 Q C 0.439 176.401 176.000 -0.064 0.000 1.077 143 Q CA -0.197 55.574 55.803 -0.054 0.000 0.820 143 Q CB 2.514 31.220 28.738 -0.053 0.000 1.347 143 Q HN 0.826 nan 8.270 nan 0.000 0.444 144 G N 2.184 110.948 108.800 -0.061 0.000 2.556 144 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.283 144 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.283 144 G C 0.024 174.890 174.900 -0.057 0.000 1.177 144 G CA 0.417 45.480 45.100 -0.062 0.000 0.978 144 G HN 0.736 nan 8.290 nan 0.000 0.554 145 D N 1.893 122.257 120.400 -0.060 0.000 2.355 145 D HA 0.413 5.050 4.640 -0.005 0.000 0.218 145 D C 1.546 177.809 176.300 -0.060 0.000 1.004 145 D CA 0.989 54.957 54.000 -0.053 0.000 0.880 145 D CB -0.305 40.466 40.800 -0.049 0.000 0.911 145 D HN 0.883 nan 8.370 nan 0.000 0.528 146 A N 1.020 123.796 122.820 -0.074 0.000 2.511 146 A HA 0.403 4.720 4.320 -0.005 0.000 0.242 146 A C 0.744 178.279 177.584 -0.082 0.000 1.069 146 A CA 0.156 52.138 52.037 -0.092 0.000 0.763 146 A CB 0.004 18.937 19.000 -0.111 0.000 1.001 146 A HN 0.164 nan 8.150 nan 0.000 0.498 147 T N -0.398 114.101 114.554 -0.091 0.000 2.903 147 T HA 0.768 5.115 4.350 -0.005 0.000 0.299 147 T C -0.127 174.516 174.700 -0.096 0.000 1.093 147 T CA -0.042 62.014 62.100 -0.073 0.000 1.002 147 T CB 1.513 70.353 68.868 -0.046 0.000 1.127 147 T HN 1.161 nan 8.240 nan 0.000 0.488 148 T N -1.509 113.007 114.554 -0.064 0.000 2.841 148 T HA 0.834 5.181 4.350 -0.005 0.000 0.276 148 T C 0.769 175.478 174.700 0.015 0.000 1.003 148 T CA -0.274 61.803 62.100 -0.037 0.000 0.995 148 T CB 0.827 69.699 68.868 0.006 0.000 1.260 148 T HN 2.230 nan 8.240 nan 0.000 0.581 149 G N 0.299 109.135 108.800 0.059 0.000 2.870 149 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.685 149 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.685 149 G C 0.364 175.292 174.900 0.046 0.000 1.556 149 G CA 0.049 45.189 45.100 0.066 0.000 1.042 149 G HN 1.817 nan 8.290 nan 0.000 0.592 150 T N -2.517 112.066 114.554 0.047 0.000 3.134 150 T HA 0.326 4.673 4.350 -0.005 0.000 0.260 150 T C 1.021 175.759 174.700 0.065 0.000 1.027 150 T CA 0.963 63.096 62.100 0.055 0.000 0.913 150 T CB 0.353 69.245 68.868 0.041 0.000 1.046 150 T HN 0.790 nan 8.240 nan 0.000 0.553 151 D N 0.889 121.332 120.400 0.072 0.000 2.358 151 D HA 0.278 4.915 4.640 -0.005 0.000 0.224 151 D C 1.634 178.000 176.300 0.110 0.000 1.123 151 D CA 0.092 54.139 54.000 0.078 0.000 0.833 151 D CB -0.583 40.257 40.800 0.067 0.000 0.946 151 D HN 0.443 nan 8.370 nan 0.000 0.505 152 G N -0.049 108.833 108.800 0.137 0.000 2.184 152 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.264 152 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.264 152 G C 0.074 175.166 174.900 0.320 0.000 0.975 152 G CA 0.098 45.315 45.100 0.196 0.000 0.642 152 G HN 0.447 nan 8.290 nan 0.000 0.536 153 N N -0.666 118.177 118.700 0.238 0.000 2.471 153 N HA 0.695 5.432 4.740 -0.005 0.000 0.288 153 N C -0.625 174.867 175.510 -0.029 0.000 1.220 153 N CA -0.739 52.441 53.050 0.216 0.000 0.893 153 N CB 1.639 40.202 38.487 0.127 0.000 1.256 153 N HN 0.323 nan 8.380 nan 0.000 0.534 154 L N 0.910 121.907 121.223 -0.378 0.000 2.276 154 L HA 0.377 4.713 4.340 -0.005 0.000 0.286 154 L C -0.525 176.172 176.870 -0.288 0.000 1.024 154 L CA -0.214 54.273 54.840 -0.589 0.000 0.826 154 L CB 0.538 41.853 42.059 -1.240 0.000 1.211 154 L HN 0.296 nan 8.230 nan 0.000 0.422 155 E N 6.060 126.154 120.200 -0.177 0.000 2.014 155 E HA 0.154 4.501 4.350 -0.005 0.000 0.275 155 E C 0.848 177.378 176.600 -0.117 0.000 0.997 155 E CA -0.101 56.238 56.400 -0.102 0.000 0.804 155 E CB 1.416 31.084 29.700 -0.053 0.000 1.090 155 E HN 0.792 nan 8.360 nan 0.000 0.401 156 L N 1.550 122.700 121.223 -0.122 0.000 2.093 156 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 156 L C 1.429 178.245 176.870 -0.089 0.000 1.085 156 L CA 1.235 55.998 54.840 -0.129 0.000 0.755 156 L CB -0.232 41.739 42.059 -0.146 0.000 0.904 156 L HN 0.409 nan 8.230 nan 0.000 0.435 157 T N -3.185 111.333 114.554 -0.060 0.000 2.940 157 T HA 0.453 4.800 4.350 -0.005 0.000 0.288 157 T C -0.225 174.457 174.700 -0.031 0.000 1.045 157 T CA -0.943 61.131 62.100 -0.044 0.000 1.018 157 T CB 2.119 70.969 68.868 -0.029 0.000 1.151 157 T HN -0.108 nan 8.240 nan 0.000 0.529 158 R N 0.316 120.801 120.500 -0.026 0.000 2.489 158 R HA 0.502 4.839 4.340 -0.005 0.000 0.287 158 R C -1.095 175.200 176.300 -0.009 0.000 1.053 158 R CA -0.057 56.031 56.100 -0.020 0.000 1.036 158 R CB -0.100 30.187 30.300 -0.020 0.000 0.966 158 R HN 0.581 nan 8.270 nan 0.000 0.432 159 V N 4.362 124.273 119.914 -0.006 0.000 2.588 159 V HA 0.343 4.460 4.120 -0.005 0.000 0.304 159 V C -0.290 175.805 176.094 0.002 0.000 1.042 159 V CA -0.844 61.458 62.300 0.003 0.000 0.877 159 V CB 1.984 33.812 31.823 0.009 0.000 0.996 159 V HN 1.046 nan 8.190 nan 0.000 0.425 160 S N 2.327 118.030 115.700 0.005 0.000 2.608 160 S HA 0.148 4.615 4.470 -0.005 0.000 0.261 160 S C 1.550 176.154 174.600 0.007 0.000 1.314 160 S CA 0.067 58.269 58.200 0.004 0.000 0.992 160 S CB 1.063 64.265 63.200 0.004 0.000 0.935 160 S HN 1.097 nan 8.310 nan 0.000 0.564 161 S N 1.222 116.926 115.700 0.006 0.000 2.399 161 S HA -0.248 4.219 4.470 -0.005 0.000 0.231 161 S C 1.324 175.930 174.600 0.011 0.000 1.022 161 S CA 1.334 59.539 58.200 0.008 0.000 0.983 161 S CB -1.192 62.012 63.200 0.007 0.000 0.803 161 S HN 0.907 nan 8.310 nan 0.000 0.480 162 N N 1.154 119.860 118.700 0.010 0.000 2.550 162 N HA 0.257 4.994 4.740 -0.005 0.000 0.186 162 N C 1.330 176.848 175.510 0.015 0.000 1.110 162 N CA 0.895 53.952 53.050 0.012 0.000 0.912 162 N CB -0.551 37.942 38.487 0.010 0.000 0.968 162 N HN 0.647 nan 8.380 nan 0.000 0.448 163 G N -0.910 107.899 108.800 0.016 0.000 2.195 163 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.224 163 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.224 163 G C 0.032 174.944 174.900 0.021 0.000 0.990 163 G CA 0.163 45.275 45.100 0.020 0.000 0.639 163 G HN 0.802 nan 8.290 nan 0.000 0.514 164 S N 1.785 117.495 115.700 0.018 0.000 2.545 164 S HA 0.666 5.133 4.470 -0.005 0.000 0.275 164 S C -1.748 172.864 174.600 0.019 0.000 1.299 164 S CA -1.000 57.212 58.200 0.020 0.000 1.048 164 S CB 2.224 65.435 63.200 0.018 0.000 0.938 164 S HN 0.361 nan 8.310 nan 0.000 0.496 165 P HA 0.137 nan 4.420 nan 0.000 0.270 165 P C -0.862 176.448 177.300 0.016 0.000 1.223 165 P CA -0.226 62.888 63.100 0.023 0.000 0.785 165 P CB 0.441 32.162 31.700 0.035 0.000 0.923 166 Q N 0.303 120.107 119.800 0.008 0.000 2.301 166 Q HA 0.555 4.891 4.340 -0.005 0.000 0.267 166 Q C 0.600 176.598 176.000 -0.003 0.000 1.035 166 Q CA -0.751 55.052 55.803 0.001 0.000 0.856 166 Q CB 1.592 30.326 28.738 -0.008 0.000 1.337 166 Q HN 0.530 nan 8.270 nan 0.000 0.450 167 G N 0.265 109.059 108.800 -0.011 0.000 2.588 167 G HA2 0.284 4.241 3.960 -0.005 0.000 0.281 167 G HA3 0.284 4.241 3.960 -0.005 0.000 0.281 167 G C -0.044 174.835 174.900 -0.035 0.000 1.236 167 G CA -0.074 45.012 45.100 -0.025 0.000 0.969 167 G HN 1.026 nan 8.290 nan 0.000 0.504 168 S N -2.198 113.474 115.700 -0.047 0.000 3.427 168 S HA -0.180 4.287 4.470 -0.005 0.000 0.373 168 S C 0.199 174.774 174.600 -0.041 0.000 0.973 168 S CA 0.797 58.968 58.200 -0.048 0.000 1.218 168 S CB -1.995 61.175 63.200 -0.050 0.000 0.912 168 S HN 1.543 nan 8.310 nan 0.000 0.483 169 S N -0.436 115.241 115.700 -0.037 0.000 2.532 169 S HA 0.817 5.284 4.470 -0.005 0.000 0.301 169 S C -0.608 173.964 174.600 -0.046 0.000 1.083 169 S CA -0.022 58.155 58.200 -0.038 0.000 1.025 169 S CB 2.047 65.229 63.200 -0.031 0.000 1.056 169 S HN 1.553 nan 8.310 nan 0.000 0.494 170 V N 3.304 123.184 119.914 -0.057 0.000 2.808 170 V HA 0.940 5.057 4.120 -0.005 0.000 0.308 170 V C -0.162 175.883 176.094 -0.082 0.000 1.099 170 V CA 0.418 62.675 62.300 -0.073 0.000 0.920 170 V CB 1.572 33.347 31.823 -0.081 0.000 1.014 170 V HN 1.185 nan 8.190 nan 0.000 0.425 171 G N 5.319 114.061 108.800 -0.097 0.000 2.673 171 G HA2 0.815 4.772 3.960 -0.005 0.000 0.292 171 G HA3 0.815 4.772 3.960 -0.005 0.000 0.292 171 G C -1.674 173.156 174.900 -0.117 0.000 1.450 171 G CA -0.880 44.160 45.100 -0.100 0.000 0.837 171 G HN 1.039 nan 8.290 nan 0.000 0.505 172 R N -0.957 119.484 120.500 -0.099 0.000 2.764 172 R HA 0.872 5.209 4.340 -0.005 0.000 0.270 172 R C -0.989 175.277 176.300 -0.057 0.000 1.014 172 R CA -1.044 55.016 56.100 -0.066 0.000 0.904 172 R CB 2.034 32.329 30.300 -0.008 0.000 1.236 172 R HN 1.140 nan 8.270 nan 0.000 0.466 173 A N 1.844 124.628 122.820 -0.061 0.000 2.375 173 A HA 0.675 4.992 4.320 -0.005 0.000 0.295 173 A C -1.430 176.161 177.584 0.012 0.000 1.066 173 A CA -0.700 51.303 52.037 -0.056 0.000 0.722 173 A CB 0.942 19.858 19.000 -0.139 0.000 1.206 173 A HN 0.446 nan 8.150 nan 0.000 0.435 174 L N 1.932 123.202 121.223 0.077 0.000 2.342 174 L HA 0.590 4.927 4.340 -0.005 0.000 0.271 174 L C -0.128 176.864 176.870 0.203 0.000 1.008 174 L CA -0.464 54.445 54.840 0.116 0.000 0.818 174 L CB 1.390 43.457 42.059 0.013 0.000 1.296 174 L HN 0.705 nan 8.230 nan 0.000 0.427 175 F N 0.750 120.760 119.950 0.101 0.000 2.518 175 F HA 0.026 4.551 4.527 -0.003 0.000 0.359 175 F C 1.063 176.853 175.800 -0.017 0.000 1.118 175 F CA 0.097 58.032 58.000 -0.108 0.000 1.287 175 F CB 0.485 39.175 39.000 -0.517 0.000 1.132 175 F HN 0.485 nan 8.300 nan 0.000 0.587 176 Y N 4.037 123.724 120.300 -1.021 0.000 2.181 176 Y HA 0.060 4.607 4.550 -0.006 0.000 0.288 176 Y C 1.160 176.808 175.900 -0.420 0.000 1.146 176 Y CA 1.316 59.052 58.100 -0.607 0.000 1.164 176 Y CB -0.454 37.646 38.460 -0.599 0.000 0.982 176 Y HN 0.575 nan 8.280 nan 0.000 0.515 177 A N 1.214 123.858 122.820 -0.293 0.000 2.354 177 A HA 0.395 4.712 4.320 -0.005 0.000 0.269 177 A C -2.440 175.239 177.584 0.159 0.000 1.109 177 A CA -1.585 50.487 52.037 0.058 0.000 0.800 177 A CB -0.366 18.791 19.000 0.262 0.000 1.045 177 A HN 0.149 nan 8.150 nan 0.000 0.489 178 P HA 0.265 nan 4.420 nan 0.000 0.269 178 P C -0.779 176.808 177.300 0.477 0.000 1.215 178 P CA -0.039 63.204 63.100 0.240 0.000 0.780 178 P CB 0.549 32.317 31.700 0.114 0.000 0.898 179 V N 2.042 122.231 119.914 0.458 0.000 2.540 179 V HA 0.195 4.312 4.120 -0.005 0.000 0.302 179 V C 0.091 176.234 176.094 0.082 0.000 1.035 179 V CA -0.525 61.980 62.300 0.341 0.000 0.873 179 V CB 1.163 33.138 31.823 0.254 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.428 180 H N 3.694 122.469 119.070 -0.492 0.000 3.008 180 H HA 0.259 4.812 4.556 -0.005 0.000 0.268 180 H C 0.814 175.843 175.328 -0.498 0.000 1.323 180 H CA -0.405 54.933 56.048 -1.183 0.000 1.401 180 H CB 0.842 29.763 29.762 -1.402 0.000 1.556 180 H HN 0.677 nan 8.280 nan 0.000 0.502 181 I N 5.728 126.179 120.570 -0.198 0.000 2.716 181 I HA -0.007 4.160 4.170 -0.005 0.000 0.259 181 I C 0.011 176.218 176.117 0.151 0.000 1.172 181 I CA 0.362 61.684 61.300 0.037 0.000 1.478 181 I CB 0.168 38.231 38.000 0.105 0.000 1.104 181 I HN 0.539 nan 8.210 nan 0.000 0.439 182 W N -0.341 120.945 121.300 -0.025 0.000 3.062 182 W HA 0.666 5.324 4.660 -0.003 0.000 0.336 182 W C -1.117 175.304 176.519 -0.164 0.000 1.224 182 W CA -0.730 56.586 57.345 -0.049 0.000 1.159 182 W CB 0.906 30.396 29.460 0.050 0.000 1.454 182 W HN -0.287 nan 8.180 nan 0.000 0.569 183 E N 0.652 120.999 120.200 0.246 0.000 2.321 183 E HA 0.216 4.563 4.350 -0.005 0.000 0.281 183 E C -0.027 176.742 176.600 0.282 0.000 0.910 183 E CA -0.325 56.131 56.400 0.094 0.000 0.770 183 E CB 2.729 32.234 29.700 -0.326 0.000 1.225 183 E HN 0.444 nan 8.360 nan 0.000 0.417 184 S N 1.214 117.128 115.700 0.356 0.000 2.400 184 S HA -0.102 4.365 4.470 -0.005 0.000 0.232 184 S C 1.514 176.187 174.600 0.122 0.000 1.025 184 S CA 1.273 59.615 58.200 0.236 0.000 0.993 184 S CB 0.127 63.463 63.200 0.226 0.000 0.808 184 S HN 0.426 nan 8.310 nan 0.000 0.478 185 S N 1.099 116.857 115.700 0.096 0.000 2.515 185 S HA 0.284 4.751 4.470 -0.005 0.000 0.231 185 S C 0.850 175.471 174.600 0.034 0.000 0.987 185 S CA 0.195 58.428 58.200 0.055 0.000 0.936 185 S CB -0.160 63.069 63.200 0.047 0.000 0.766 185 S HN 0.586 nan 8.310 nan 0.000 0.528 186 A N 0.845 123.686 122.820 0.035 0.000 2.440 186 A HA 0.390 4.707 4.320 -0.005 0.000 0.251 186 A C 1.267 178.860 177.584 0.014 0.000 1.089 186 A CA -0.315 51.730 52.037 0.013 0.000 0.779 186 A CB 0.383 19.387 19.000 0.007 0.000 1.022 186 A HN 0.144 nan 8.150 nan 0.000 0.492 187 V N 2.500 122.413 119.914 -0.001 0.000 2.446 187 V HA -0.021 4.096 4.120 -0.005 0.000 0.244 187 V C 0.579 176.663 176.094 -0.017 0.000 1.039 187 V CA 1.279 63.573 62.300 -0.010 0.000 1.045 187 V CB -0.263 31.550 31.823 -0.016 0.000 0.681 187 V HN 0.590 nan 8.190 nan 0.000 0.459 188 V N -0.182 119.720 119.914 -0.020 0.000 2.656 188 V HA 0.853 4.970 4.120 -0.005 0.000 0.307 188 V C -0.422 175.669 176.094 -0.005 0.000 1.051 188 V CA -0.473 61.809 62.300 -0.029 0.000 0.893 188 V CB 1.461 33.254 31.823 -0.052 0.000 0.999 188 V HN 0.246 nan 8.190 nan 0.000 0.426 189 A N 3.152 125.985 122.820 0.022 0.000 2.357 189 A HA 0.869 5.186 4.320 -0.005 0.000 0.295 189 A C -0.177 177.458 177.584 0.085 0.000 1.121 189 A CA -0.372 51.715 52.037 0.084 0.000 0.742 189 A CB 1.435 20.540 19.000 0.175 0.000 1.181 189 A HN 1.083 nan 8.150 nan 0.000 0.454 190 S N 1.208 116.942 115.700 0.058 0.000 2.566 190 S HA 0.942 5.409 4.470 -0.005 0.000 0.298 190 S C -0.580 174.085 174.600 0.109 0.000 1.083 190 S CA -0.656 57.532 58.200 -0.020 0.000 0.978 190 S CB 1.422 64.560 63.200 -0.103 0.000 1.073 190 S HN 1.549 nan 8.310 nan 0.000 0.491 191 F N -1.293 118.703 119.950 0.078 0.000 2.626 191 F HA 0.850 5.375 4.527 -0.005 0.000 0.311 191 F C -1.586 174.165 175.800 -0.082 0.000 1.088 191 F CA -1.043 56.915 58.000 -0.071 0.000 0.949 191 F CB 1.364 40.406 39.000 0.070 0.000 1.322 191 F HN 0.596 nan 8.300 nan 0.000 0.461 192 D N 1.222 121.609 120.400 -0.021 0.000 2.732 192 D HA 0.635 5.272 4.640 -0.005 0.000 0.229 192 D C -1.462 174.817 176.300 -0.034 0.000 1.152 192 D CA -0.578 53.413 54.000 -0.015 0.000 0.854 192 D CB 2.200 42.943 40.800 -0.095 0.000 1.590 192 D HN 0.979 nan 8.370 nan 0.000 0.468 193 A N 0.836 123.678 122.820 0.036 0.000 2.449 193 A HA 0.733 5.050 4.320 -0.005 0.000 0.302 193 A C -0.868 176.760 177.584 0.073 0.000 1.048 193 A CA -0.586 51.456 52.037 0.008 0.000 0.708 193 A CB 2.065 20.822 19.000 -0.405 0.000 1.274 193 A HN 0.388 nan 8.150 nan 0.000 0.410 194 T N 1.920 116.592 114.554 0.197 0.000 2.886 194 T HA 0.721 5.068 4.350 -0.005 0.000 0.292 194 T C -1.014 173.930 174.700 0.408 0.000 1.012 194 T CA -0.151 62.026 62.100 0.128 0.000 0.982 194 T CB 0.762 69.698 68.868 0.112 0.000 1.018 194 T HN 0.997 nan 8.240 nan 0.000 0.451 195 F N -0.327 119.711 119.950 0.148 0.000 2.613 195 F HA 0.843 5.367 4.527 -0.005 0.000 0.310 195 F C -0.261 175.651 175.800 0.187 0.000 1.085 195 F CA -1.130 57.024 58.000 0.256 0.000 0.945 195 F CB 1.169 40.306 39.000 0.229 0.000 1.298 195 F HN 0.535 nan 8.300 nan 0.000 0.455 196 T N 0.405 115.188 114.554 0.380 0.000 2.885 196 T HA 0.853 5.200 4.350 -0.005 0.000 0.285 196 T C -1.046 173.891 174.700 0.395 0.000 1.019 196 T CA -0.588 61.613 62.100 0.169 0.000 1.010 196 T CB 1.787 70.685 68.868 0.050 0.000 1.022 196 T HN 1.078 nan 8.240 nan 0.000 0.466 197 F N 0.756 120.825 119.950 0.199 0.000 2.686 197 F HA 0.824 5.347 4.527 -0.006 0.000 0.311 197 F C -2.125 173.792 175.800 0.196 0.000 1.128 197 F CA -1.796 56.347 58.000 0.238 0.000 0.946 197 F CB 1.524 40.725 39.000 0.335 0.000 1.336 197 F HN 0.623 nan 8.300 nan 0.000 0.457 198 L N 3.668 125.108 121.223 0.361 0.000 2.457 198 L HA 0.590 4.927 4.340 -0.005 0.000 0.266 198 L C -1.631 175.444 176.870 0.341 0.000 0.979 198 L CA -1.128 53.868 54.840 0.260 0.000 0.857 198 L CB 0.998 43.151 42.059 0.158 0.000 1.213 198 L HN 0.750 nan 8.230 nan 0.000 0.418 199 I N 4.830 125.659 120.570 0.433 0.000 2.321 199 I HA 0.437 4.604 4.170 -0.005 0.000 0.291 199 I C -0.086 176.151 176.117 0.200 0.000 0.998 199 I CA -0.304 61.192 61.300 0.327 0.000 1.227 199 I CB 1.412 39.656 38.000 0.406 0.000 1.368 199 I HN 0.539 nan 8.210 nan 0.000 0.466 200 K N 4.356 124.835 120.400 0.133 0.000 2.498 200 K HA 0.689 5.006 4.320 -0.005 0.000 0.254 200 K C -1.407 175.228 176.600 0.057 0.000 0.933 200 K CA -0.463 55.870 56.287 0.076 0.000 0.806 200 K CB 2.167 34.707 32.500 0.067 0.000 1.301 200 K HN 0.548 nan 8.250 nan 0.000 0.432 201 S N 0.707 116.424 115.700 0.029 0.000 2.537 201 S HA 0.281 4.748 4.470 -0.005 0.000 0.270 201 S C -0.495 174.107 174.600 0.003 0.000 1.142 201 S CA -0.470 57.744 58.200 0.024 0.000 0.870 201 S CB 1.417 64.632 63.200 0.025 0.000 1.112 201 S HN 0.636 nan 8.310 nan 0.000 0.466 202 S N 1.681 117.388 115.700 0.011 0.000 2.593 202 S HA 0.332 4.799 4.470 -0.005 0.000 0.236 202 S C -0.080 174.525 174.600 0.008 0.000 0.991 202 S CA -0.400 57.801 58.200 0.002 0.000 0.963 202 S CB -0.257 62.948 63.200 0.009 0.000 0.865 202 S HN 0.644 nan 8.310 nan 0.000 0.488 203 D N 2.436 122.847 120.400 0.019 0.000 2.363 203 D HA 0.293 4.930 4.640 -0.005 0.000 0.240 203 D C 1.158 177.445 176.300 -0.021 0.000 1.236 203 D CA 0.027 54.049 54.000 0.037 0.000 0.927 203 D CB 0.613 41.468 40.800 0.091 0.000 1.150 203 D HN 0.065 nan 8.370 nan 0.000 0.458 204 S N -0.451 115.244 115.700 -0.007 0.000 2.380 204 S HA -0.178 4.288 4.470 -0.005 0.000 0.229 204 S C 0.808 175.300 174.600 -0.180 0.000 1.043 204 S CA 1.323 59.483 58.200 -0.066 0.000 1.038 204 S CB -0.233 62.978 63.200 0.017 0.000 0.872 204 S HN 0.495 nan 8.310 nan 0.000 0.456 205 H N 0.348 119.102 119.070 -0.527 0.000 2.930 205 H HA 0.357 4.909 4.556 -0.005 0.000 0.371 205 H C -3.110 172.043 175.328 -0.292 0.000 1.169 205 H CA -2.034 53.762 56.048 -0.420 0.000 1.157 205 H CB 2.049 31.499 29.762 -0.519 0.000 1.789 205 H HN -0.022 nan 8.280 nan 0.000 0.547 206 P HA 0.414 nan 4.420 nan 0.000 0.274 206 P C -1.276 176.230 177.300 0.345 0.000 1.231 206 P CA -0.293 62.891 63.100 0.141 0.000 0.790 206 P CB 1.560 33.297 31.700 0.060 0.000 0.951 207 A N 1.181 124.134 122.820 0.221 0.000 2.608 207 A HA 0.417 4.734 4.320 -0.005 0.000 0.292 207 A C -0.107 177.553 177.584 0.127 0.000 1.066 207 A CA -0.448 51.708 52.037 0.198 0.000 0.676 207 A CB 0.751 19.769 19.000 0.030 0.000 1.277 207 A HN 0.477 nan 8.150 nan 0.000 0.413 208 D N -0.304 120.162 120.400 0.111 0.000 2.454 208 D HA 0.406 5.043 4.640 -0.005 0.000 0.219 208 D C 0.777 177.170 176.300 0.154 0.000 1.081 208 D CA 1.516 55.605 54.000 0.149 0.000 0.867 208 D CB 1.342 42.199 40.800 0.094 0.000 1.054 208 D HN 1.293 nan 8.370 nan 0.000 0.500 209 G N 0.604 109.473 108.800 0.115 0.000 2.359 209 G HA2 0.131 4.087 3.960 -0.005 0.000 0.303 209 G HA3 0.131 4.087 3.960 -0.005 0.000 0.303 209 G C -1.702 173.209 174.900 0.018 0.000 1.293 209 G CA -0.901 44.261 45.100 0.103 0.000 0.964 209 G HN 0.025 nan 8.290 nan 0.000 0.531 210 I N 0.364 120.910 120.570 -0.040 0.000 2.608 210 I HA 0.727 4.894 4.170 -0.005 0.000 0.295 210 I C 0.350 176.403 176.117 -0.107 0.000 1.049 210 I CA -0.996 60.232 61.300 -0.120 0.000 1.063 210 I CB 2.152 40.036 38.000 -0.193 0.000 1.248 210 I HN 1.052 nan 8.210 nan 0.000 0.424 211 A N 4.619 127.368 122.820 -0.119 0.000 2.414 211 A HA 0.718 5.035 4.320 -0.005 0.000 0.306 211 A C -1.365 176.201 177.584 -0.030 0.000 1.054 211 A CA -0.422 51.603 52.037 -0.020 0.000 0.724 211 A CB 1.406 20.409 19.000 0.005 0.000 1.267 211 A HN 0.581 nan 8.150 nan 0.000 0.418 212 F N 3.042 122.971 119.950 -0.034 0.000 2.394 212 F HA 0.736 5.259 4.527 -0.006 0.000 0.340 212 F C -0.763 175.125 175.800 0.146 0.000 1.105 212 F CA -1.124 56.855 58.000 -0.035 0.000 1.124 212 F CB 0.705 39.800 39.000 0.159 0.000 1.145 212 F HN 0.587 nan 8.300 nan 0.000 0.505 213 F N 5.124 124.447 119.950 -1.045 0.000 2.626 213 F HA 0.812 5.335 4.527 -0.006 0.000 0.311 213 F C -2.036 173.250 175.800 -0.857 0.000 1.088 213 F CA -1.750 55.808 58.000 -0.738 0.000 0.949 213 F CB 1.153 39.902 39.000 -0.418 0.000 1.322 213 F HN 0.299 nan 8.300 nan 0.000 0.461 214 I N 2.438 122.745 120.570 -0.439 0.000 2.533 214 I HA 0.630 4.797 4.170 -0.005 0.000 0.290 214 I C -0.790 175.303 176.117 -0.041 0.000 1.056 214 I CA -0.640 60.437 61.300 -0.371 0.000 1.057 214 I CB 2.307 40.121 38.000 -0.311 0.000 1.240 214 I HN 0.904 nan 8.210 nan 0.000 0.423 215 S N 2.947 118.634 115.700 -0.022 0.000 2.651 215 S HA 0.497 4.964 4.470 -0.005 0.000 0.279 215 S C -0.804 173.822 174.600 0.044 0.000 1.148 215 S CA -1.130 57.117 58.200 0.079 0.000 0.837 215 S CB 1.426 64.753 63.200 0.212 0.000 1.138 215 S HN 0.744 nan 8.310 nan 0.000 0.478 216 N N 0.419 119.150 118.700 0.051 0.000 2.292 216 N HA 0.033 4.770 4.740 -0.005 0.000 0.242 216 N C 1.541 177.068 175.510 0.028 0.000 1.243 216 N CA 0.066 53.144 53.050 0.045 0.000 0.851 216 N CB -0.130 38.379 38.487 0.036 0.000 1.093 216 N HN 0.792 nan 8.380 nan 0.000 0.450 217 I N -2.671 117.913 120.570 0.024 0.000 2.335 217 I HA -0.226 3.941 4.170 -0.005 0.000 0.251 217 I C 0.561 176.655 176.117 -0.038 0.000 1.129 217 I CA 1.434 62.731 61.300 -0.006 0.000 1.402 217 I CB -0.509 37.478 38.000 -0.022 0.000 1.069 217 I HN 0.604 nan 8.210 nan 0.000 0.424 218 D N 1.171 121.551 120.400 -0.033 0.000 2.525 218 D HA 0.091 4.728 4.640 -0.005 0.000 0.229 218 D C 0.597 176.875 176.300 -0.036 0.000 1.202 218 D CA -0.255 53.717 54.000 -0.048 0.000 0.828 218 D CB -0.129 40.641 40.800 -0.050 0.000 1.008 218 D HN 0.271 nan 8.370 nan 0.000 0.493 219 S N 0.476 116.167 115.700 -0.016 0.000 2.562 219 S HA 0.363 4.830 4.470 -0.005 0.000 0.281 219 S C 0.189 174.766 174.600 -0.038 0.000 1.333 219 S CA -0.302 57.887 58.200 -0.018 0.000 1.052 219 S CB 0.352 63.572 63.200 0.034 0.000 0.884 219 S HN 0.407 nan 8.310 nan 0.000 0.506 220 S N 4.158 119.815 115.700 -0.072 0.000 2.632 220 S HA 0.576 5.043 4.470 -0.005 0.000 0.289 220 S C -0.400 174.122 174.600 -0.129 0.000 1.115 220 S CA -1.042 57.108 58.200 -0.084 0.000 0.889 220 S CB 0.602 63.760 63.200 -0.070 0.000 1.116 220 S HN 0.710 nan 8.310 nan 0.000 0.486 221 I N 2.509 123.000 120.570 -0.132 0.000 2.662 221 I HA 0.155 4.322 4.170 -0.005 0.000 0.285 221 I C -2.152 173.887 176.117 -0.130 0.000 1.161 221 I CA -1.345 59.858 61.300 -0.162 0.000 1.415 221 I CB -0.035 37.885 38.000 -0.134 0.000 1.385 221 I HN 0.433 nan 8.210 nan 0.000 0.552 222 P HA 0.044 nan 4.420 nan 0.000 0.269 222 P C -0.532 176.725 177.300 -0.072 0.000 1.209 222 P CA -0.379 62.664 63.100 -0.094 0.000 0.776 222 P CB 0.466 32.112 31.700 -0.090 0.000 0.876 223 S N 0.973 116.642 115.700 -0.051 0.000 2.562 223 S HA 0.379 4.846 4.470 -0.005 0.000 0.281 223 S C 1.202 175.780 174.600 -0.037 0.000 1.333 223 S CA 0.132 58.306 58.200 -0.044 0.000 1.052 223 S CB -0.294 62.885 63.200 -0.035 0.000 0.884 223 S HN 0.996 nan 8.310 nan 0.000 0.506 224 G N 1.416 110.194 108.800 -0.037 0.000 2.198 224 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.260 224 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.260 224 G C 0.382 175.264 174.900 -0.030 0.000 1.025 224 G CA 0.260 45.341 45.100 -0.031 0.000 0.769 224 G HN 1.783 nan 8.290 nan 0.000 0.507 225 S N -0.456 115.218 115.700 -0.043 0.000 2.618 225 S HA 0.467 4.934 4.470 -0.005 0.000 0.242 225 S C 1.094 175.666 174.600 -0.047 0.000 0.972 225 S CA 0.703 58.877 58.200 -0.043 0.000 1.004 225 S CB 0.178 63.333 63.200 -0.076 0.000 0.778 225 S HN 1.377 nan 8.310 nan 0.000 0.459 226 T N -1.700 112.829 114.554 -0.041 0.000 2.729 226 T HA 0.646 4.993 4.350 -0.005 0.000 0.298 226 T C 1.384 176.069 174.700 -0.024 0.000 1.013 226 T CA 0.121 62.197 62.100 -0.040 0.000 0.957 226 T CB -0.087 68.754 68.868 -0.044 0.000 1.130 226 T HN 1.159 nan 8.240 nan 0.000 0.526 227 G N 1.812 110.598 108.800 -0.024 0.000 2.622 227 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.307 227 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.307 227 G C 0.917 175.834 174.900 0.029 0.000 1.226 227 G CA 1.199 46.291 45.100 -0.013 0.000 0.997 227 G HN 1.256 nan 8.290 nan 0.000 0.551 228 R N 0.557 121.088 120.500 0.052 0.000 2.241 228 R HA 0.216 4.552 4.340 -0.005 0.000 0.224 228 R C 2.415 178.766 176.300 0.086 0.000 1.101 228 R CA 1.872 58.029 56.100 0.095 0.000 0.995 228 R CB -0.355 30.000 30.300 0.092 0.000 0.870 228 R HN 0.477 nan 8.270 nan 0.000 0.463 229 L N 0.731 121.993 121.223 0.065 0.000 2.567 229 L HA 0.227 4.564 4.340 -0.005 0.000 0.225 229 L C 0.622 177.537 176.870 0.075 0.000 1.119 229 L CA 0.005 54.905 54.840 0.099 0.000 0.871 229 L CB -0.047 42.056 42.059 0.073 0.000 1.036 229 L HN 0.215 nan 8.230 nan 0.000 0.459 230 L N 0.333 121.567 121.223 0.019 0.000 4.291 230 L HA -0.281 4.056 4.340 -0.005 0.000 0.413 230 L C 1.172 177.963 176.870 -0.131 0.000 1.162 230 L CA 0.271 55.093 54.840 -0.030 0.000 0.961 230 L CB -2.312 39.753 42.059 0.010 0.000 2.095 230 L HN 0.533 nan 8.230 nan 0.000 0.838 231 G N -0.824 107.891 108.800 -0.141 0.000 2.175 231 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.265 231 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.265 231 G C 0.669 175.334 174.900 -0.391 0.000 0.979 231 G CA 0.737 45.699 45.100 -0.230 0.000 0.663 231 G HN 0.452 nan 8.290 nan 0.000 0.533 232 L N -2.307 118.660 121.223 -0.427 0.000 2.500 232 L HA 0.486 4.823 4.340 -0.005 0.000 0.219 232 L C 0.633 176.909 176.870 -0.989 0.000 1.057 232 L CA 0.213 54.554 54.840 -0.831 0.000 0.854 232 L CB 0.204 41.673 42.059 -0.984 0.000 1.078 232 L HN 0.136 nan 8.230 nan 0.000 0.480 233 F N -0.536 119.329 119.950 -0.143 0.000 2.577 233 F HA 0.399 4.923 4.527 -0.004 0.000 0.318 233 F C -1.728 174.026 175.800 -0.078 0.000 1.065 233 F CA -2.011 55.932 58.000 -0.095 0.000 0.929 233 F CB 0.897 39.856 39.000 -0.069 0.000 1.237 233 F HN -0.323 nan 8.300 nan 0.000 0.468 234 P HA 0.025 nan 4.420 nan 0.000 0.231 234 P C -0.798 176.536 177.300 0.056 0.000 1.168 234 P CA 1.070 64.202 63.100 0.054 0.000 0.779 234 P CB 0.242 31.963 31.700 0.036 0.000 0.844 235 D N -2.294 118.155 120.400 0.081 0.000 2.677 235 D HA 0.435 5.072 4.640 -0.005 0.000 0.298 235 D C -0.412 175.892 176.300 0.006 0.000 1.250 235 D CA -0.970 53.050 54.000 0.033 0.000 0.888 235 D CB -0.034 40.772 40.800 0.010 0.000 1.397 235 D HN -0.176 nan 8.370 nan 0.000 0.461 236 A N -0.228 122.576 122.820 -0.027 0.000 2.415 236 A HA 0.212 4.529 4.320 -0.005 0.000 0.248 236 A C 0.226 177.747 177.584 -0.105 0.000 1.299 236 A CA -0.416 51.581 52.037 -0.067 0.000 0.899 236 A CB -1.317 17.661 19.000 -0.038 0.000 0.997 236 A HN 0.459 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.639 118.700 -0.102 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 237 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 237 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667