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 1nxd_1_3 DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI 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 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 D N 0.771 121.178 120.400 0.010 0.000 2.360 2 D HA 0.497 5.137 4.640 0.000 0.000 0.242 2 D C -0.140 176.185 176.300 0.041 0.000 1.184 2 D CA 0.744 54.748 54.000 0.007 0.000 0.930 2 D CB 0.691 41.465 40.800 -0.044 0.000 1.161 2 D HN 0.379 nan 8.370 nan 0.000 0.447 3 T N 1.575 116.160 114.554 0.052 0.000 2.772 3 T HA 0.433 4.784 4.350 0.000 0.000 0.288 3 T C -0.154 174.594 174.700 0.080 0.000 0.994 3 T CA -0.584 61.568 62.100 0.087 0.000 0.951 3 T CB 0.491 69.417 68.868 0.097 0.000 0.933 3 T HN 0.094 nan 8.240 nan 0.000 0.447 4 I N 3.733 124.371 120.570 0.113 0.000 2.509 4 I HA 0.537 4.707 4.170 0.000 0.000 0.293 4 I C -0.387 175.830 176.117 0.168 0.000 1.020 4 I CA -0.981 60.364 61.300 0.075 0.000 1.088 4 I CB 1.906 39.789 38.000 -0.195 0.000 1.267 4 I HN 0.293 nan 8.210 nan 0.000 0.430 5 V N 4.783 124.774 119.914 0.128 0.000 2.531 5 V HA 0.902 5.022 4.120 0.000 0.000 0.301 5 V C -0.091 176.084 176.094 0.136 0.000 1.034 5 V CA -0.386 62.002 62.300 0.146 0.000 0.865 5 V CB 1.830 33.719 31.823 0.110 0.000 0.995 5 V HN 0.965 nan 8.190 nan 0.000 0.424 6 A N 4.076 127.005 122.820 0.181 0.000 2.609 6 A HA 0.901 5.221 4.320 0.000 0.000 0.291 6 A C -1.667 176.048 177.584 0.219 0.000 1.096 6 A CA -0.561 51.585 52.037 0.181 0.000 0.684 6 A CB 2.166 21.251 19.000 0.141 0.000 1.282 6 A HN 0.621 nan 8.150 nan 0.000 0.412 7 V N 2.082 122.152 119.914 0.259 0.000 2.378 7 V HA 0.420 4.540 4.120 0.000 0.000 0.288 7 V C -0.257 175.935 176.094 0.164 0.000 1.016 7 V CA -0.325 62.112 62.300 0.229 0.000 0.840 7 V CB 1.205 33.209 31.823 0.302 0.000 0.994 7 V HN 0.970 nan 8.190 nan 0.000 0.431 8 E N 5.345 125.599 120.200 0.090 0.000 2.191 8 E HA 0.632 4.982 4.350 0.000 0.000 0.278 8 E C -1.326 175.221 176.600 -0.089 0.000 0.972 8 E CA -0.941 55.475 56.400 0.028 0.000 0.804 8 E CB 1.878 31.608 29.700 0.051 0.000 1.110 8 E HN 0.359 nan 8.360 nan 0.000 0.394 9 L N 3.313 124.447 121.223 -0.149 0.000 2.360 9 L HA 0.210 4.550 4.340 0.000 0.000 0.265 9 L C -0.535 176.333 176.870 -0.004 0.000 1.066 9 L CA -0.257 54.368 54.840 -0.359 0.000 0.929 9 L CB 0.587 42.286 42.059 -0.600 0.000 1.306 9 L HN 0.623 nan 8.230 nan 0.000 0.434 10 D N 0.866 121.243 120.400 -0.038 0.000 2.352 10 D HA 0.067 4.707 4.640 0.000 0.000 0.245 10 D C 1.280 177.670 176.300 0.151 0.000 1.224 10 D CA 0.102 54.067 54.000 -0.059 0.000 0.879 10 D CB 1.186 41.678 40.800 -0.512 0.000 1.057 10 D HN 0.563 nan 8.370 nan 0.000 0.491 11 T N 1.110 115.827 114.554 0.271 0.000 3.113 11 T HA 0.006 4.356 4.350 0.000 0.000 0.256 11 T C 0.480 175.386 174.700 0.344 0.000 1.131 11 T CA 0.149 62.410 62.100 0.268 0.000 1.074 11 T CB -0.123 68.882 68.868 0.229 0.000 0.944 11 T HN 0.345 nan 8.240 nan 0.000 0.516 12 Y N 2.469 122.864 120.300 0.159 0.000 2.373 12 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 12 Y C -2.894 173.051 175.900 0.076 0.000 0.979 12 Y CA -2.823 55.326 58.100 0.081 0.000 1.080 12 Y CB 2.330 40.820 38.460 0.051 0.000 1.190 12 Y HN -0.114 nan 8.280 nan 0.000 0.446 13 P HA 0.155 nan 4.420 nan 0.000 0.277 13 P C -1.375 175.800 177.300 -0.209 0.000 1.354 13 P CA -0.003 62.925 63.100 -0.287 0.000 0.891 13 P CB 0.147 31.625 31.700 -0.369 0.000 1.058 14 N N 1.766 120.501 118.700 0.059 0.000 3.229 14 N HA 0.054 4.795 4.740 0.000 0.000 0.275 14 N C 1.531 177.047 175.510 0.011 0.000 1.225 14 N CA -0.210 52.910 53.050 0.117 0.000 1.119 14 N CB 0.208 38.799 38.487 0.173 0.000 1.392 14 N HN 0.343 nan 8.380 nan 0.000 0.520 15 T N -2.780 111.745 114.554 -0.048 0.000 2.929 15 T HA -0.161 4.189 4.350 0.000 0.000 0.271 15 T C 1.183 175.857 174.700 -0.043 0.000 1.085 15 T CA 0.959 63.013 62.100 -0.077 0.000 1.125 15 T CB 0.013 68.823 68.868 -0.096 0.000 0.874 15 T HN 0.172 nan 8.240 nan 0.000 0.494 16 D N 1.945 122.339 120.400 -0.011 0.000 2.263 16 D HA -0.006 4.635 4.640 0.000 0.000 0.208 16 D C 1.516 177.809 176.300 -0.012 0.000 0.971 16 D CA 0.890 54.886 54.000 -0.006 0.000 0.867 16 D CB -0.154 40.653 40.800 0.012 0.000 0.929 16 D HN 0.766 nan 8.370 nan 0.000 0.492 17 I N -4.837 115.727 120.570 -0.011 0.000 3.569 17 I HA 0.490 4.660 4.170 0.000 0.000 0.334 17 I C 1.007 177.101 176.117 -0.038 0.000 1.570 17 I CA -0.198 61.090 61.300 -0.020 0.000 1.082 17 I CB 0.660 38.657 38.000 -0.005 0.000 1.323 17 I HN -0.052 nan 8.210 nan 0.000 0.489 18 G N 0.626 109.392 108.800 -0.056 0.000 2.213 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 18 G C -0.160 174.664 174.900 -0.126 0.000 0.991 18 G CA 0.059 45.110 45.100 -0.082 0.000 0.629 18 G HN 0.486 nan 8.290 nan 0.000 0.517 19 D N 2.629 122.956 120.400 -0.121 0.000 2.443 19 D HA 0.407 5.047 4.640 0.000 0.000 0.239 19 D C -1.281 174.787 176.300 -0.387 0.000 1.136 19 D CA -0.649 53.211 54.000 -0.235 0.000 0.879 19 D CB 1.176 41.929 40.800 -0.078 0.000 1.195 19 D HN 0.269 nan 8.370 nan 0.000 0.443 20 P HA 0.021 nan 4.420 nan 0.000 0.274 20 P C -0.174 176.648 177.300 -0.796 0.000 1.246 20 P CA -0.453 62.193 63.100 -0.758 0.000 0.795 20 P CB 0.630 31.697 31.700 -1.055 0.000 1.006 21 S N 1.518 116.808 115.700 -0.684 0.000 3.811 21 S HA 0.281 4.751 4.470 0.000 0.000 0.205 21 S C -0.905 173.555 174.600 -0.234 0.000 1.445 21 S CA -0.372 57.605 58.200 -0.372 0.000 1.097 21 S CB -2.105 61.006 63.200 -0.149 0.000 1.350 21 S HN 0.384 nan 8.310 nan 0.000 0.471 22 Y N -2.396 117.895 120.300 -0.015 0.000 2.786 22 Y HA 0.463 5.013 4.550 0.000 0.000 0.365 22 Y C -3.511 172.515 175.900 0.211 0.000 1.171 22 Y CA -2.603 55.530 58.100 0.055 0.000 1.214 22 Y CB -0.406 38.087 38.460 0.055 0.000 1.411 22 Y HN -0.004 nan 8.280 nan 0.000 0.485 23 P HA 0.205 nan 4.420 nan 0.000 0.267 23 P C -0.756 176.952 177.300 0.681 0.000 1.200 23 P CA 0.864 64.207 63.100 0.406 0.000 0.772 23 P CB 0.256 32.018 31.700 0.103 0.000 0.855 24 H N 0.724 120.124 119.070 0.551 0.000 3.014 24 H HA 0.530 5.086 4.556 0.000 0.000 0.337 24 H C -0.954 174.601 175.328 0.379 0.000 1.320 24 H CA -1.081 55.280 56.048 0.521 0.000 1.128 24 H CB 0.463 30.454 29.762 0.382 0.000 1.862 24 H HN 0.301 nan 8.280 nan 0.000 0.536 25 I N -0.687 120.024 120.570 0.235 0.000 2.562 25 I HA 0.903 5.073 4.170 0.000 0.000 0.301 25 I C -0.141 176.052 176.117 0.127 0.000 1.003 25 I CA -0.868 60.419 61.300 -0.020 0.000 1.127 25 I CB 2.184 40.075 38.000 -0.181 0.000 1.304 25 I HN 0.801 nan 8.210 nan 0.000 0.446 26 G N 4.988 113.840 108.800 0.086 0.000 2.692 26 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 26 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 26 G C -1.410 173.546 174.900 0.093 0.000 1.423 26 G CA -0.635 44.539 45.100 0.124 0.000 0.843 26 G HN 0.435 nan 8.290 nan 0.000 0.486 27 I N 1.788 122.397 120.570 0.066 0.000 2.330 27 I HA 0.325 4.495 4.170 0.000 0.000 0.289 27 I C -1.013 175.116 176.117 0.020 0.000 1.001 27 I CA -0.972 60.373 61.300 0.074 0.000 1.193 27 I CB 1.265 39.316 38.000 0.086 0.000 1.345 27 I HN 0.270 nan 8.210 nan 0.000 0.461 28 D N 7.330 127.786 120.400 0.093 0.000 2.349 28 D HA 0.393 5.033 4.640 0.000 0.000 0.232 28 D C -0.020 176.359 176.300 0.132 0.000 1.071 28 D CA -0.206 53.849 54.000 0.093 0.000 0.832 28 D CB 2.277 43.206 40.800 0.216 0.000 1.086 28 D HN 0.139 nan 8.370 nan 0.000 0.504 29 I N 2.597 123.200 120.570 0.055 0.000 2.428 29 I HA 0.126 4.296 4.170 0.000 0.000 0.279 29 I C 0.706 176.866 176.117 0.072 0.000 1.040 29 I CA -0.451 60.910 61.300 0.102 0.000 1.171 29 I CB 0.414 38.484 38.000 0.116 0.000 1.312 29 I HN 0.443 nan 8.210 nan 0.000 0.470 30 K N 1.707 122.207 120.400 0.167 0.000 3.209 30 K HA -0.185 4.135 4.320 0.000 0.000 0.289 30 K C 0.165 176.686 176.600 -0.131 0.000 1.191 30 K CA 0.872 57.251 56.287 0.154 0.000 0.851 30 K CB -0.944 31.614 32.500 0.097 0.000 1.242 30 K HN 0.613 nan 8.250 nan 0.000 0.480 31 S N -0.858 114.534 115.700 -0.512 0.000 2.556 31 S HA 0.268 4.738 4.470 0.000 0.000 0.280 31 S C 0.156 174.115 174.600 -1.068 0.000 1.141 31 S CA -0.327 57.319 58.200 -0.923 0.000 0.883 31 S CB 2.180 65.142 63.200 -0.396 0.000 1.103 31 S HN 0.093 nan 8.310 nan 0.000 0.453 32 V N 4.108 123.342 119.914 -1.135 0.000 2.970 32 V HA 0.198 4.318 4.120 0.000 0.000 0.260 32 V C 0.985 176.978 176.094 -0.169 0.000 1.100 32 V CA 1.331 63.386 62.300 -0.408 0.000 1.122 32 V CB -0.525 31.227 31.823 -0.118 0.000 0.721 32 V HN 0.717 nan 8.190 nan 0.000 0.483 33 R N 1.570 121.941 120.500 -0.215 0.000 2.429 33 R HA 0.252 4.592 4.340 0.000 0.000 0.302 33 R C 0.466 176.694 176.300 -0.120 0.000 1.268 33 R CA -0.070 55.955 56.100 -0.125 0.000 1.090 33 R CB 0.318 30.542 30.300 -0.126 0.000 1.102 33 R HN 0.369 nan 8.270 nan 0.000 0.522 34 S N 2.816 118.476 115.700 -0.067 0.000 2.573 34 S HA -0.049 4.421 4.470 0.000 0.000 0.297 34 S C 1.166 175.676 174.600 -0.150 0.000 1.280 34 S CA -0.089 58.066 58.200 -0.074 0.000 1.061 34 S CB 0.615 63.821 63.200 0.009 0.000 0.812 34 S HN 0.451 nan 8.310 nan 0.000 0.500 35 K N 1.124 121.358 120.400 -0.278 0.000 2.366 35 K HA 0.136 4.456 4.320 0.000 0.000 0.198 35 K C 0.410 176.787 176.600 -0.370 0.000 1.044 35 K CA 0.804 56.818 56.287 -0.454 0.000 0.973 35 K CB -0.092 31.773 32.500 -1.057 0.000 0.767 35 K HN 0.471 nan 8.250 nan 0.000 0.475 36 K N 0.201 120.459 120.400 -0.237 0.000 2.557 36 K HA 0.194 4.514 4.320 0.000 0.000 0.261 36 K C -1.383 175.227 176.600 0.016 0.000 0.932 36 K CA -0.303 55.942 56.287 -0.070 0.000 0.829 36 K CB 1.590 34.088 32.500 -0.003 0.000 1.358 36 K HN 0.035 nan 8.250 nan 0.000 0.430 37 T N -0.263 114.330 114.554 0.064 0.000 2.865 37 T HA 0.939 5.289 4.350 0.000 0.000 0.294 37 T C -1.146 173.655 174.700 0.169 0.000 1.119 37 T CA -0.798 61.385 62.100 0.138 0.000 1.007 37 T CB 1.801 70.746 68.868 0.127 0.000 1.225 37 T HN 0.672 nan 8.240 nan 0.000 0.515 38 A N 1.086 124.049 122.820 0.237 0.000 2.520 38 A HA 0.731 5.051 4.320 0.000 0.000 0.298 38 A C -0.444 177.335 177.584 0.324 0.000 1.051 38 A CA -1.018 51.151 52.037 0.218 0.000 0.690 38 A CB 1.522 20.609 19.000 0.145 0.000 1.281 38 A HN 1.074 nan 8.150 nan 0.000 0.402 39 K N 0.879 121.405 120.400 0.209 0.000 2.436 39 K HA 0.201 4.521 4.320 0.000 0.000 0.275 39 K C -1.071 175.699 176.600 0.283 0.000 0.999 39 K CA 0.225 56.572 56.287 0.100 0.000 0.980 39 K CB 0.432 32.668 32.500 -0.440 0.000 0.919 39 K HN 0.662 nan 8.250 nan 0.000 0.484 40 W N 5.292 126.680 121.300 0.146 0.000 2.619 40 W HA 0.323 4.983 4.660 0.000 0.000 0.327 40 W C -1.201 175.405 176.519 0.145 0.000 1.027 40 W CA -1.096 56.336 57.345 0.144 0.000 1.233 40 W CB 0.864 30.421 29.460 0.162 0.000 1.370 40 W HN 0.503 nan 8.180 nan 0.000 0.453 41 N N 7.213 125.959 118.700 0.076 0.000 3.124 41 N HA 0.071 4.811 4.740 0.000 0.000 0.284 41 N C 0.013 175.327 175.510 -0.326 0.000 1.209 41 N CA -0.196 52.785 53.050 -0.114 0.000 1.149 41 N CB 0.113 38.608 38.487 0.015 0.000 1.434 41 N HN 0.522 nan 8.380 nan 0.000 0.529 42 M N -0.299 118.754 119.600 -0.912 0.000 2.249 42 M HA 0.098 4.578 4.480 0.000 0.000 0.340 42 M C -0.172 175.856 176.300 -0.453 0.000 1.166 42 M CA 0.602 55.367 55.300 -0.890 0.000 1.115 42 M CB 0.552 32.185 32.600 -1.613 0.000 1.606 42 M HN 0.063 nan 8.290 nan 0.000 0.448 43 Q N 2.847 122.336 119.800 -0.518 0.000 2.368 43 Q HA 0.310 4.650 4.340 0.000 0.000 0.263 43 Q C -0.961 174.855 176.000 -0.306 0.000 1.009 43 Q CA -0.271 55.188 55.803 -0.573 0.000 0.818 43 Q CB 0.994 29.140 28.738 -0.987 0.000 1.239 43 Q HN 0.905 nan 8.270 nan 0.000 0.464 44 N N 1.342 119.918 118.700 -0.206 0.000 2.414 44 N HA 0.032 4.772 4.740 0.000 0.000 0.268 44 N C 0.728 176.193 175.510 -0.074 0.000 1.286 44 N CA 0.813 53.800 53.050 -0.106 0.000 0.896 44 N CB 0.187 38.604 38.487 -0.116 0.000 1.093 44 N HN 0.903 nan 8.380 nan 0.000 0.480 45 G N 2.163 110.958 108.800 -0.009 0.000 2.175 45 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 45 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 45 G C -0.307 174.595 174.900 0.004 0.000 0.982 45 G CA -0.076 45.026 45.100 0.004 0.000 0.641 45 G HN 0.513 nan 8.290 nan 0.000 0.527 46 K N 0.397 120.789 120.400 -0.013 0.000 2.156 46 K HA 0.677 4.997 4.320 0.000 0.000 0.254 46 K C 0.293 176.970 176.600 0.128 0.000 0.950 46 K CA -0.816 55.473 56.287 0.004 0.000 0.849 46 K CB 2.225 34.638 32.500 -0.144 0.000 1.100 46 K HN 0.104 nan 8.250 nan 0.000 0.434 47 V N 1.843 121.808 119.914 0.084 0.000 2.508 47 V HA 0.334 4.454 4.120 0.000 0.000 0.281 47 V C 0.883 176.916 176.094 -0.102 0.000 1.041 47 V CA -0.180 62.108 62.300 -0.020 0.000 1.016 47 V CB 0.883 32.695 31.823 -0.018 0.000 0.984 47 V HN 0.863 nan 8.190 nan 0.000 0.478 48 G N 3.345 111.733 108.800 -0.688 0.000 2.644 48 G HA2 0.712 4.672 3.960 0.000 0.000 0.307 48 G HA3 0.712 4.672 3.960 0.000 0.000 0.307 48 G C -0.767 173.531 174.900 -1.003 0.000 1.250 48 G CA -0.488 43.946 45.100 -1.110 0.000 0.996 48 G HN 0.577 nan 8.290 nan 0.000 0.489 49 T N -0.286 113.958 114.554 -0.516 0.000 2.876 49 T HA 0.695 5.045 4.350 0.000 0.000 0.289 49 T C -0.415 174.202 174.700 -0.138 0.000 1.014 49 T CA -0.146 61.814 62.100 -0.232 0.000 0.986 49 T CB 1.764 70.535 68.868 -0.161 0.000 1.021 49 T HN 0.996 nan 8.240 nan 0.000 0.458 50 A N 2.207 124.844 122.820 -0.306 0.000 2.371 50 A HA 0.727 5.047 4.320 0.000 0.000 0.311 50 A C -1.162 176.291 177.584 -0.218 0.000 1.068 50 A CA -0.636 51.150 52.037 -0.418 0.000 0.744 50 A CB 0.956 19.355 19.000 -1.002 0.000 1.239 50 A HN 0.998 nan 8.150 nan 0.000 0.435 51 H N 1.893 120.849 119.070 -0.189 0.000 2.609 51 H HA 0.671 5.227 4.556 0.000 0.000 0.344 51 H C -1.653 173.643 175.328 -0.054 0.000 1.040 51 H CA -0.685 55.303 56.048 -0.099 0.000 1.216 51 H CB 1.099 30.816 29.762 -0.075 0.000 1.529 51 H HN 0.567 nan 8.280 nan 0.000 0.519 52 I N 7.068 127.604 120.570 -0.058 0.000 2.498 52 I HA 0.307 4.477 4.170 0.000 0.000 0.290 52 I C -0.411 175.599 176.117 -0.179 0.000 1.032 52 I CA -0.625 60.632 61.300 -0.073 0.000 1.073 52 I CB 1.890 39.953 38.000 0.104 0.000 1.251 52 I HN 0.434 nan 8.210 nan 0.000 0.426 53 I N 3.067 123.497 120.570 -0.233 0.000 2.828 53 I HA 0.708 4.878 4.170 0.000 0.000 0.302 53 I C -1.730 174.202 176.117 -0.308 0.000 1.101 53 I CA -1.037 60.069 61.300 -0.323 0.000 1.031 53 I CB 2.520 40.302 38.000 -0.364 0.000 1.231 53 I HN 0.624 nan 8.210 nan 0.000 0.427 54 Y N 3.760 123.645 120.300 -0.693 0.000 2.521 54 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 54 Y C -1.979 173.631 175.900 -0.483 0.000 1.151 54 Y CA -0.640 57.086 58.100 -0.623 0.000 1.054 54 Y CB 1.826 39.740 38.460 -0.910 0.000 1.338 54 Y HN 0.972 nan 8.280 nan 0.000 0.453 55 N N 0.239 118.365 118.700 -0.957 0.000 2.396 55 N HA 0.324 5.064 4.740 0.000 0.000 0.275 55 N C -0.596 174.479 175.510 -0.725 0.000 1.218 55 N CA -0.287 52.407 53.050 -0.593 0.000 0.812 55 N CB 1.708 39.986 38.487 -0.347 0.000 1.592 55 N HN 0.426 nan 8.380 nan 0.000 0.480 56 S N -0.528 114.973 115.700 -0.331 0.000 2.555 56 S HA -0.028 4.442 4.470 0.000 0.000 0.230 56 S C 1.141 175.630 174.600 -0.185 0.000 0.978 56 S CA 0.479 58.561 58.200 -0.196 0.000 0.934 56 S CB -0.459 62.727 63.200 -0.025 0.000 0.766 56 S HN 0.373 nan 8.310 nan 0.000 0.533 57 V N 2.303 122.092 119.914 -0.210 0.000 2.300 57 V HA -0.052 4.068 4.120 0.000 0.000 0.241 57 V C 2.157 178.148 176.094 -0.171 0.000 1.034 57 V CA 1.809 64.014 62.300 -0.159 0.000 1.021 57 V CB -0.492 31.245 31.823 -0.143 0.000 0.662 57 V HN 0.439 nan 8.190 nan 0.000 0.458 58 D N -0.762 119.503 120.400 -0.224 0.000 2.305 58 D HA 0.008 4.648 4.640 0.000 0.000 0.206 58 D C 0.695 176.860 176.300 -0.225 0.000 0.974 58 D CA 0.190 54.070 54.000 -0.199 0.000 0.871 58 D CB -0.020 40.664 40.800 -0.192 0.000 0.947 58 D HN 0.219 nan 8.370 nan 0.000 0.516 59 K N 0.582 120.769 120.400 -0.356 0.000 3.150 59 K HA -0.226 4.094 4.320 0.000 0.000 0.267 59 K C 0.070 176.579 176.600 -0.152 0.000 1.028 59 K CA 0.312 56.416 56.287 -0.304 0.000 0.753 59 K CB -1.602 30.833 32.500 -0.108 0.000 1.288 59 K HN 0.339 nan 8.250 nan 0.000 0.473 60 R N 1.000 121.357 120.500 -0.239 0.000 2.502 60 R HA 0.326 4.666 4.340 0.000 0.000 0.300 60 R C -0.946 175.411 176.300 0.096 0.000 0.984 60 R CA -0.890 55.186 56.100 -0.040 0.000 0.882 60 R CB 0.881 31.130 30.300 -0.084 0.000 1.180 60 R HN 0.074 nan 8.270 nan 0.000 0.444 61 L N 3.475 124.866 121.223 0.280 0.000 2.278 61 L HA 0.412 4.752 4.340 0.000 0.000 0.287 61 L C -1.128 175.842 176.870 0.166 0.000 1.072 61 L CA 0.579 55.599 54.840 0.301 0.000 0.819 61 L CB 1.385 43.641 42.059 0.329 0.000 1.176 61 L HN 0.596 nan 8.230 nan 0.000 0.435 62 S N 3.396 119.142 115.700 0.078 0.000 2.568 62 S HA 0.977 5.447 4.470 0.000 0.000 0.293 62 S C -0.868 173.734 174.600 0.005 0.000 1.089 62 S CA -0.386 57.833 58.200 0.033 0.000 0.945 62 S CB 1.890 65.075 63.200 -0.026 0.000 1.077 62 S HN 0.917 nan 8.310 nan 0.000 0.485 63 A N 1.325 124.147 122.820 0.004 0.000 2.520 63 A HA 0.794 5.114 4.320 0.000 0.000 0.298 63 A C -1.598 175.965 177.584 -0.035 0.000 1.051 63 A CA -0.601 51.425 52.037 -0.019 0.000 0.690 63 A CB 1.317 20.330 19.000 0.022 0.000 1.281 63 A HN 0.607 nan 8.150 nan 0.000 0.402 64 V N 1.823 121.710 119.914 -0.045 0.000 2.531 64 V HA 0.594 4.714 4.120 0.000 0.000 0.301 64 V C -0.676 175.373 176.094 -0.075 0.000 1.034 64 V CA -0.536 61.743 62.300 -0.034 0.000 0.865 64 V CB 1.627 33.456 31.823 0.009 0.000 0.995 64 V HN 0.747 nan 8.190 nan 0.000 0.424 65 V N 4.147 123.991 119.914 -0.117 0.000 2.540 65 V HA 0.892 5.012 4.120 0.000 0.000 0.302 65 V C -0.095 175.956 176.094 -0.071 0.000 1.035 65 V CA -0.189 62.002 62.300 -0.181 0.000 0.873 65 V CB 1.986 33.528 31.823 -0.468 0.000 0.992 65 V HN 1.084 nan 8.190 nan 0.000 0.428 66 S N 3.695 119.334 115.700 -0.102 0.000 2.643 66 S HA 0.811 5.281 4.470 0.000 0.000 0.270 66 S C -1.771 172.671 174.600 -0.264 0.000 1.166 66 S CA -0.844 57.319 58.200 -0.062 0.000 0.815 66 S CB 1.683 64.892 63.200 0.016 0.000 1.139 66 S HN 0.379 nan 8.310 nan 0.000 0.472 67 Y N 0.131 120.489 120.300 0.097 0.000 2.485 67 Y HA 0.632 5.182 4.550 0.000 0.000 0.345 67 Y C -2.615 173.296 175.900 0.018 0.000 0.998 67 Y CA -2.150 55.971 58.100 0.036 0.000 1.059 67 Y CB 1.359 39.849 38.460 0.050 0.000 1.234 67 Y HN 0.469 nan 8.280 nan 0.000 0.461 68 P HA 0.041 nan 4.420 nan 0.000 0.265 68 P C -0.555 176.796 177.300 0.083 0.000 1.193 68 P CA 0.657 63.806 63.100 0.082 0.000 0.765 68 P CB 0.215 31.949 31.700 0.056 0.000 0.823 69 N N -0.863 117.872 118.700 0.059 0.000 2.782 69 N HA -0.161 4.579 4.740 0.000 0.000 0.251 69 N C -0.386 175.158 175.510 0.057 0.000 1.101 69 N CA 0.405 53.483 53.050 0.047 0.000 0.764 69 N CB -1.124 37.383 38.487 0.033 0.000 1.122 69 N HN 0.554 nan 8.380 nan 0.000 0.561 70 A N -0.112 122.759 122.820 0.086 0.000 2.515 70 A HA 0.587 4.907 4.320 0.000 0.000 0.296 70 A C -1.112 176.533 177.584 0.102 0.000 1.094 70 A CA -0.661 51.435 52.037 0.100 0.000 0.718 70 A CB 1.247 20.339 19.000 0.153 0.000 1.307 70 A HN 0.073 nan 8.150 nan 0.000 0.408 71 D N 1.873 122.328 120.400 0.092 0.000 2.424 71 D HA 0.387 5.027 4.640 0.000 0.000 0.244 71 D C 0.942 177.313 176.300 0.119 0.000 1.134 71 D CA 0.682 54.732 54.000 0.084 0.000 0.881 71 D CB 1.087 41.927 40.800 0.067 0.000 1.191 71 D HN 0.601 nan 8.370 nan 0.000 0.445 72 S N 0.385 116.143 115.700 0.096 0.000 2.669 72 S HA 0.712 5.182 4.470 0.000 0.000 0.270 72 S C -0.233 174.434 174.600 0.111 0.000 1.225 72 S CA -0.963 57.299 58.200 0.103 0.000 0.991 72 S CB 1.510 64.744 63.200 0.057 0.000 0.987 72 S HN 0.472 nan 8.310 nan 0.000 0.552 73 A N 1.045 123.933 122.820 0.113 0.000 2.330 73 A HA 0.732 5.052 4.320 0.000 0.000 0.327 73 A C -0.155 177.453 177.584 0.040 0.000 1.155 73 A CA -0.700 51.401 52.037 0.108 0.000 0.803 73 A CB 1.002 20.108 19.000 0.178 0.000 1.208 73 A HN 0.820 nan 8.150 nan 0.000 0.477 74 T N 0.946 115.527 114.554 0.045 0.000 2.893 74 T HA 0.630 4.980 4.350 0.000 0.000 0.293 74 T C -1.208 173.518 174.700 0.044 0.000 1.027 74 T CA -0.487 61.629 62.100 0.027 0.000 0.988 74 T CB 1.617 70.499 68.868 0.024 0.000 1.043 74 T HN 1.145 nan 8.240 nan 0.000 0.461 75 V N 1.801 121.740 119.914 0.042 0.000 2.888 75 V HA 0.825 4.945 4.120 0.000 0.000 0.309 75 V C -1.411 174.730 176.094 0.079 0.000 1.114 75 V CA -0.245 62.096 62.300 0.069 0.000 0.940 75 V CB 2.357 34.228 31.823 0.080 0.000 1.021 75 V HN 0.985 nan 8.190 nan 0.000 0.426 76 S N 4.858 120.621 115.700 0.105 0.000 2.564 76 S HA 0.800 5.270 4.470 0.000 0.000 0.274 76 S C -1.960 172.773 174.600 0.222 0.000 1.124 76 S CA -0.481 57.795 58.200 0.127 0.000 0.869 76 S CB 1.910 65.152 63.200 0.070 0.000 1.105 76 S HN 0.920 nan 8.310 nan 0.000 0.472 77 Y N 1.308 121.644 120.300 0.060 0.000 2.399 77 Y HA 0.338 4.889 4.550 0.000 0.000 0.327 77 Y C -1.757 174.187 175.900 0.073 0.000 1.111 77 Y CA -1.004 57.134 58.100 0.063 0.000 1.047 77 Y CB 1.153 39.657 38.460 0.074 0.000 1.259 77 Y HN 0.570 nan 8.280 nan 0.000 0.434 78 D N 5.100 125.217 120.400 -0.472 0.000 2.343 78 D HA 0.395 5.035 4.640 0.000 0.000 0.255 78 D C -0.945 175.003 176.300 -0.587 0.000 1.187 78 D CA 0.578 54.346 54.000 -0.387 0.000 0.875 78 D CB 1.749 42.385 40.800 -0.273 0.000 1.136 78 D HN 0.365 nan 8.370 nan 0.000 0.469 79 V N 2.513 122.302 119.914 -0.208 0.000 2.924 79 V HA 0.142 4.263 4.120 0.000 0.000 0.300 79 V C -1.629 174.514 176.094 0.081 0.000 1.227 79 V CA -0.867 61.379 62.300 -0.091 0.000 0.954 79 V CB 2.542 34.393 31.823 0.047 0.000 1.055 79 V HN 0.350 nan 8.190 nan 0.000 0.429 80 D N 5.550 125.966 120.400 0.025 0.000 2.441 80 D HA 0.284 4.924 4.640 0.000 0.000 0.221 80 D C 1.241 177.527 176.300 -0.024 0.000 1.156 80 D CA -0.126 53.895 54.000 0.035 0.000 0.896 80 D CB 1.208 41.983 40.800 -0.041 0.000 1.028 80 D HN 0.634 nan 8.370 nan 0.000 0.509 81 L N 2.405 123.628 121.223 0.000 0.000 2.349 81 L HA -0.168 4.172 4.340 0.000 0.000 0.220 81 L C 1.423 178.104 176.870 -0.314 0.000 1.130 81 L CA 0.613 55.381 54.840 -0.121 0.000 0.791 81 L CB -0.089 41.850 42.059 -0.201 0.000 0.918 81 L HN 0.268 nan 8.230 nan 0.000 0.444 82 D N 0.314 120.409 120.400 -0.507 0.000 2.144 82 D HA -0.165 4.475 4.640 0.000 0.000 0.199 82 D C 1.521 177.332 176.300 -0.816 0.000 0.984 82 D CA 1.240 54.513 54.000 -1.211 0.000 0.834 82 D CB -0.276 39.978 40.800 -0.910 0.000 0.955 82 D HN 0.484 nan 8.370 nan 0.000 0.465 83 N N -0.569 117.904 118.700 -0.378 0.000 2.336 83 N HA 0.031 4.771 4.740 0.000 0.000 0.189 83 N C 0.973 176.432 175.510 -0.086 0.000 1.113 83 N CA -0.214 52.722 53.050 -0.190 0.000 0.858 83 N CB 1.119 39.537 38.487 -0.114 0.000 0.970 83 N HN -0.004 nan 8.380 nan 0.000 0.471 84 V N 0.193 120.058 119.914 -0.082 0.000 2.950 84 V HA 0.184 4.304 4.120 0.000 0.000 0.231 84 V C 0.572 176.714 176.094 0.081 0.000 1.205 84 V CA 0.362 62.672 62.300 0.016 0.000 1.239 84 V CB 0.298 32.141 31.823 0.033 0.000 1.050 84 V HN 0.066 nan 8.190 nan 0.000 0.498 85 L N 2.472 123.762 121.223 0.113 0.000 2.399 85 L HA 0.427 4.767 4.340 0.000 0.000 0.265 85 L C -2.256 174.909 176.870 0.492 0.000 1.089 85 L CA -1.722 53.266 54.840 0.246 0.000 0.802 85 L CB 1.055 43.263 42.059 0.247 0.000 1.180 85 L HN 0.133 nan 8.230 nan 0.000 0.454 86 P HA 0.041 nan 4.420 nan 0.000 0.274 86 P C 0.122 177.596 177.300 0.289 0.000 1.246 86 P CA -0.347 62.981 63.100 0.379 0.000 0.795 86 P CB 1.024 32.850 31.700 0.209 0.000 1.006 87 E N 1.063 121.171 120.200 -0.154 0.000 2.086 87 E HA -0.189 4.161 4.350 0.000 0.000 0.205 87 E C -0.301 176.016 176.600 -0.471 0.000 1.027 87 E CA 1.597 57.454 56.400 -0.906 0.000 0.830 87 E CB -0.130 29.137 29.700 -0.722 0.000 0.751 87 E HN 0.427 nan 8.360 nan 0.000 0.456 88 W N -0.216 120.972 121.300 -0.186 0.000 2.551 88 W HA 0.446 5.106 4.660 0.000 0.000 0.330 88 W C -0.394 176.105 176.519 -0.033 0.000 1.063 88 W CA -0.726 56.555 57.345 -0.108 0.000 1.222 88 W CB 1.542 30.903 29.460 -0.165 0.000 1.349 88 W HN -0.048 nan 8.180 nan 0.000 0.536 89 V N -0.042 120.000 119.914 0.213 0.000 3.112 89 V HA 0.689 4.809 4.120 0.000 0.000 0.310 89 V C -0.941 175.206 176.094 0.087 0.000 1.364 89 V CA -1.738 60.632 62.300 0.117 0.000 1.058 89 V CB 2.164 34.018 31.823 0.052 0.000 1.079 89 V HN 0.546 nan 8.190 nan 0.000 0.463 90 R N -0.124 120.377 120.500 0.002 0.000 2.807 90 R HA 0.847 5.187 4.340 0.000 0.000 0.276 90 R C -1.284 174.897 176.300 -0.198 0.000 0.979 90 R CA -0.488 55.588 56.100 -0.040 0.000 0.928 90 R CB 2.344 32.623 30.300 -0.036 0.000 1.191 90 R HN 1.045 nan 8.270 nan 0.000 0.471 91 V N -1.224 118.555 119.914 -0.226 0.000 2.815 91 V HA 1.024 5.144 4.120 0.000 0.000 0.314 91 V C -0.009 175.904 176.094 -0.301 0.000 1.064 91 V CA -0.440 61.602 62.300 -0.432 0.000 0.952 91 V CB 1.713 33.265 31.823 -0.451 0.000 1.020 91 V HN 0.931 nan 8.190 nan 0.000 0.439 92 G N 1.802 110.115 108.800 -0.813 0.000 2.548 92 G HA2 0.615 4.575 3.960 0.000 0.000 0.301 92 G HA3 0.615 4.575 3.960 0.000 0.000 0.301 92 G C -1.966 172.417 174.900 -0.862 0.000 1.349 92 G CA -0.992 43.700 45.100 -0.681 0.000 0.792 92 G HN 0.873 nan 8.290 nan 0.000 0.481 93 L N 0.343 121.220 121.223 -0.577 0.000 2.354 93 L HA 0.811 5.151 4.340 0.000 0.000 0.269 93 L C 0.023 176.868 176.870 -0.042 0.000 1.005 93 L CA -0.893 53.691 54.840 -0.427 0.000 0.819 93 L CB 2.199 43.767 42.059 -0.817 0.000 1.311 93 L HN 0.586 nan 8.230 nan 0.000 0.423 94 S N 1.113 116.784 115.700 -0.048 0.000 2.569 94 S HA 0.956 5.426 4.470 0.000 0.000 0.280 94 S C -1.355 173.162 174.600 -0.138 0.000 1.111 94 S CA -0.176 57.957 58.200 -0.111 0.000 0.887 94 S CB 2.052 65.085 63.200 -0.278 0.000 1.095 94 S HN 0.824 nan 8.310 nan 0.000 0.476 95 A N 1.605 124.351 122.820 -0.124 0.000 2.610 95 A HA 0.914 5.234 4.320 0.000 0.000 0.291 95 A C -0.728 176.816 177.584 -0.066 0.000 1.086 95 A CA -0.239 51.748 52.037 -0.082 0.000 0.677 95 A CB 1.201 20.160 19.000 -0.068 0.000 1.278 95 A HN 1.789 nan 8.150 nan 0.000 0.414 96 S N -0.769 114.911 115.700 -0.033 0.000 2.615 96 S HA 0.921 5.391 4.470 0.000 0.000 0.269 96 S C -0.538 174.062 174.600 0.001 0.000 1.161 96 S CA 0.123 58.307 58.200 -0.026 0.000 0.817 96 S CB 1.385 64.564 63.200 -0.035 0.000 1.131 96 S HN 2.303 nan 8.310 nan 0.000 0.467 97 T N -2.215 112.336 114.554 -0.006 0.000 2.864 97 T HA 0.905 5.255 4.350 0.000 0.000 0.299 97 T C 0.317 175.004 174.700 -0.021 0.000 1.166 97 T CA -0.216 61.886 62.100 0.004 0.000 1.007 97 T CB 1.206 70.081 68.868 0.011 0.000 1.219 97 T HN 1.419 nan 8.240 nan 0.000 0.506 98 G N -0.106 108.672 108.800 -0.036 0.000 3.382 98 G HA2 0.451 4.411 3.960 0.000 0.000 0.183 98 G HA3 0.451 4.411 3.960 0.000 0.000 0.183 98 G C 0.579 175.421 174.900 -0.097 0.000 1.246 98 G CA -0.676 44.382 45.100 -0.070 0.000 0.828 98 G HN 0.692 nan 8.290 nan 0.000 0.728 99 L N -0.382 120.745 121.223 -0.161 0.000 2.156 99 L HA 0.204 4.544 4.340 0.000 0.000 0.208 99 L C 0.673 177.356 176.870 -0.313 0.000 1.095 99 L CA 0.717 55.407 54.840 -0.250 0.000 0.770 99 L CB -0.243 41.616 42.059 -0.333 0.000 0.914 99 L HN 0.202 nan 8.230 nan 0.000 0.439 100 Y N 0.390 120.609 120.300 -0.135 0.000 2.419 100 Y HA 0.332 4.883 4.550 0.000 0.000 0.328 100 Y C 0.371 176.244 175.900 -0.046 0.000 1.162 100 Y CA -0.760 57.294 58.100 -0.077 0.000 1.174 100 Y CB 1.323 39.727 38.460 -0.094 0.000 1.228 100 Y HN -0.059 nan 8.280 nan 0.000 0.473 101 K N 0.691 121.204 120.400 0.187 0.000 2.399 101 K HA 0.785 5.105 4.320 0.000 0.000 0.260 101 K C -1.709 174.957 176.600 0.110 0.000 1.049 101 K CA -1.015 55.337 56.287 0.107 0.000 0.890 101 K CB 3.053 35.590 32.500 0.062 0.000 1.430 101 K HN 0.742 nan 8.250 nan 0.000 0.459 102 E N -0.449 119.801 120.200 0.084 0.000 2.392 102 E HA 0.140 4.490 4.350 0.000 0.000 0.281 102 E C -1.408 175.236 176.600 0.074 0.000 1.088 102 E CA -1.040 55.411 56.400 0.085 0.000 0.850 102 E CB 1.199 30.962 29.700 0.104 0.000 1.267 102 E HN 0.714 nan 8.360 nan 0.000 0.438 103 T N -0.376 114.225 114.554 0.080 0.000 2.897 103 T HA 0.403 4.753 4.350 0.000 0.000 0.294 103 T C -0.161 174.598 174.700 0.098 0.000 1.004 103 T CA -0.611 61.533 62.100 0.074 0.000 1.106 103 T CB 0.242 69.156 68.868 0.075 0.000 0.949 103 T HN 0.515 nan 8.240 nan 0.000 0.520 104 N N 1.335 120.078 118.700 0.072 0.000 2.813 104 N HA 0.261 5.001 4.740 0.000 0.000 0.282 104 N C -1.044 174.501 175.510 0.057 0.000 1.748 104 N CA -0.533 52.565 53.050 0.079 0.000 0.860 104 N CB 0.975 39.479 38.487 0.029 0.000 1.204 104 N HN 0.609 nan 8.380 nan 0.000 0.490 105 T N 1.275 115.894 114.554 0.108 0.000 2.817 105 T HA 0.310 4.660 4.350 0.000 0.000 0.293 105 T C 0.209 174.990 174.700 0.134 0.000 0.964 105 T CA -0.173 61.977 62.100 0.083 0.000 1.085 105 T CB 1.044 69.971 68.868 0.099 0.000 0.921 105 T HN 0.095 nan 8.240 nan 0.000 0.502 106 I N 4.452 125.039 120.570 0.029 0.000 2.339 106 I HA 0.231 4.401 4.170 0.000 0.000 0.290 106 I C 0.397 176.613 176.117 0.166 0.000 0.994 106 I CA -0.676 60.679 61.300 0.093 0.000 1.191 106 I CB 1.392 39.317 38.000 -0.125 0.000 1.343 106 I HN 0.537 nan 8.210 nan 0.000 0.458 107 L N 4.524 125.939 121.223 0.320 0.000 2.463 107 L HA 0.135 4.475 4.340 0.000 0.000 0.219 107 L C 0.778 177.965 176.870 0.528 0.000 1.088 107 L CA 0.621 55.680 54.840 0.365 0.000 0.849 107 L CB -0.228 41.975 42.059 0.240 0.000 1.012 107 L HN 0.788 nan 8.230 nan 0.000 0.468 108 S N -2.869 113.189 115.700 0.597 0.000 2.552 108 S HA 0.544 5.014 4.470 0.000 0.000 0.272 108 S C -2.074 173.003 174.600 0.795 0.000 1.150 108 S CA -0.789 57.781 58.200 0.617 0.000 0.849 108 S CB 1.554 64.976 63.200 0.370 0.000 1.113 108 S HN 0.082 nan 8.310 nan 0.000 0.458 109 W N 2.470 124.110 121.300 0.567 0.000 3.615 109 W HA 0.678 5.338 4.660 0.000 0.000 0.319 109 W C -1.299 175.511 176.519 0.485 0.000 1.172 109 W CA -0.145 57.554 57.345 0.591 0.000 1.240 109 W CB 1.533 31.432 29.460 0.731 0.000 1.313 109 W HN 1.325 nan 8.180 nan 0.000 0.487 110 S N 4.705 120.559 115.700 0.257 0.000 2.599 110 S HA 0.907 5.377 4.470 0.000 0.000 0.287 110 S C -1.612 172.736 174.600 -0.420 0.000 1.105 110 S CA -0.629 57.446 58.200 -0.209 0.000 0.899 110 S CB 2.754 65.929 63.200 -0.043 0.000 1.100 110 S HN 0.737 nan 8.310 nan 0.000 0.482 111 F N 0.358 119.648 119.950 -1.101 0.000 2.628 111 F HA 0.672 5.199 4.527 0.000 0.000 0.309 111 F C -1.483 173.936 175.800 -0.635 0.000 1.108 111 F CA 0.006 57.459 58.000 -0.912 0.000 0.971 111 F CB 2.023 40.170 39.000 -1.421 0.000 1.279 111 F HN 0.774 nan 8.300 nan 0.000 0.441 112 T N 3.289 117.164 114.554 -1.132 0.000 2.991 112 T HA 0.595 4.945 4.350 0.000 0.000 0.303 112 T C -1.366 172.847 174.700 -0.813 0.000 1.015 112 T CA -0.807 60.887 62.100 -0.677 0.000 1.007 112 T CB 1.495 70.200 68.868 -0.272 0.000 1.034 112 T HN 0.705 nan 8.240 nan 0.000 0.446 113 S N 2.836 118.263 115.700 -0.455 0.000 2.536 113 S HA 0.825 5.295 4.470 0.000 0.000 0.287 113 S C -1.262 173.312 174.600 -0.043 0.000 1.101 113 S CA -1.070 57.033 58.200 -0.161 0.000 0.950 113 S CB 1.992 65.240 63.200 0.079 0.000 1.056 113 S HN 0.590 nan 8.310 nan 0.000 0.481 114 K N 0.987 121.381 120.400 -0.009 0.000 2.464 114 K HA 0.648 4.968 4.320 0.000 0.000 0.253 114 K C -2.008 174.584 176.600 -0.013 0.000 0.933 114 K CA -0.821 55.456 56.287 -0.017 0.000 0.801 114 K CB 2.163 34.639 32.500 -0.040 0.000 1.271 114 K HN 0.486 nan 8.250 nan 0.000 0.430 115 L N 2.412 123.616 121.223 -0.031 0.000 2.446 115 L HA 0.355 4.695 4.340 0.000 0.000 0.268 115 L C -1.218 175.630 176.870 -0.036 0.000 0.975 115 L CA -0.316 54.489 54.840 -0.059 0.000 0.848 115 L CB 1.527 43.496 42.059 -0.149 0.000 1.225 115 L HN 0.498 nan 8.230 nan 0.000 0.410 116 K N 2.809 123.192 120.400 -0.027 0.000 2.240 116 K HA 0.447 4.767 4.320 0.000 0.000 0.271 116 K C -0.222 176.389 176.600 0.018 0.000 1.018 116 K CA -0.293 55.989 56.287 -0.010 0.000 0.874 116 K CB 1.265 33.743 32.500 -0.037 0.000 1.098 116 K HN 0.608 nan 8.250 nan 0.000 0.458 117 S N 2.756 118.485 115.700 0.050 0.000 2.549 117 S HA -0.033 4.437 4.470 0.000 0.000 0.286 117 S C 0.975 175.665 174.600 0.150 0.000 1.314 117 S CA -0.132 58.114 58.200 0.077 0.000 1.062 117 S CB 0.536 63.779 63.200 0.071 0.000 0.865 117 S HN 0.808 nan 8.310 nan 0.000 0.498 118 N N 2.666 121.440 118.700 0.124 0.000 2.409 118 N HA -0.075 4.665 4.740 0.000 0.000 0.179 118 N C 1.744 177.315 175.510 0.102 0.000 1.032 118 N CA 1.456 54.603 53.050 0.162 0.000 0.898 118 N CB -0.028 38.519 38.487 0.100 0.000 0.971 118 N HN 0.613 nan 8.380 nan 0.000 0.441 119 S N -2.404 113.324 115.700 0.047 0.000 2.470 119 S HA -0.007 4.463 4.470 0.000 0.000 0.222 119 S C 1.730 176.287 174.600 -0.072 0.000 1.024 119 S CA 1.090 59.278 58.200 -0.020 0.000 0.931 119 S CB -0.353 62.850 63.200 0.005 0.000 0.791 119 S HN 0.416 nan 8.310 nan 0.000 0.513 120 T N -2.845 111.699 114.554 -0.016 0.000 2.959 120 T HA 0.300 4.650 4.350 0.000 0.000 0.254 120 T C 0.505 175.241 174.700 0.061 0.000 1.003 120 T CA 0.425 62.514 62.100 -0.018 0.000 0.950 120 T CB -0.751 68.130 68.868 0.021 0.000 1.090 120 T HN 0.584 nan 8.240 nan 0.000 0.503 121 H N 1.099 120.172 119.070 0.005 0.000 3.080 121 H HA -0.114 4.442 4.556 0.000 0.000 0.254 121 H C -0.341 174.986 175.328 -0.001 0.000 1.179 121 H CA 0.589 56.637 56.048 -0.000 0.000 1.144 121 H CB -1.261 28.500 29.762 -0.002 0.000 1.261 121 H HN 0.610 nan 8.280 nan 0.000 0.333 122 E N 0.731 121.000 120.200 0.115 0.000 2.280 122 E HA 0.374 4.724 4.350 0.000 0.000 0.264 122 E C 0.064 176.691 176.600 0.045 0.000 1.064 122 E CA -0.335 56.103 56.400 0.064 0.000 0.900 122 E CB 1.499 31.230 29.700 0.051 0.000 1.123 122 E HN 0.068 nan 8.360 nan 0.000 0.418 123 T N 1.580 116.151 114.554 0.028 0.000 2.885 123 T HA 0.400 4.750 4.350 0.000 0.000 0.285 123 T C -0.626 174.090 174.700 0.026 0.000 1.019 123 T CA -0.868 61.242 62.100 0.017 0.000 1.010 123 T CB 0.943 69.810 68.868 -0.001 0.000 1.022 123 T HN 0.244 nan 8.240 nan 0.000 0.466 124 N N 0.865 119.579 118.700 0.025 0.000 2.362 124 N HA 0.775 5.515 4.740 0.000 0.000 0.298 124 N C -1.091 174.441 175.510 0.037 0.000 1.048 124 N CA -0.444 52.634 53.050 0.047 0.000 0.858 124 N CB 1.772 40.299 38.487 0.066 0.000 1.218 124 N HN 0.875 nan 8.380 nan 0.000 0.488 125 A N 1.115 123.967 122.820 0.054 0.000 2.587 125 A HA 0.791 5.111 4.320 0.000 0.000 0.293 125 A C -1.888 175.746 177.584 0.083 0.000 1.087 125 A CA -0.495 51.569 52.037 0.045 0.000 0.692 125 A CB 1.234 20.241 19.000 0.011 0.000 1.291 125 A HN 0.537 nan 8.150 nan 0.000 0.407 126 L N 0.990 122.263 121.223 0.083 0.000 2.431 126 L HA 0.841 5.181 4.340 0.000 0.000 0.266 126 L C -1.204 175.701 176.870 0.057 0.000 0.978 126 L CA -0.078 54.836 54.840 0.124 0.000 0.822 126 L CB 2.102 44.294 42.059 0.222 0.000 1.310 126 L HN 0.995 nan 8.230 nan 0.000 0.409 127 H N 4.109 123.136 119.070 -0.072 0.000 2.947 127 H HA 0.712 5.268 4.556 0.000 0.000 0.354 127 H C -1.896 173.318 175.328 -0.190 0.000 1.085 127 H CA -0.639 55.281 56.048 -0.213 0.000 1.253 127 H CB 1.360 31.011 29.762 -0.185 0.000 1.757 127 H HN 0.536 nan 8.280 nan 0.000 0.523 128 F N 3.403 122.677 119.950 -1.127 0.000 2.588 128 F HA 0.696 5.223 4.527 0.000 0.000 0.310 128 F C -1.729 173.363 175.800 -1.179 0.000 1.082 128 F CA -1.465 55.857 58.000 -1.130 0.000 0.929 128 F CB 1.639 39.917 39.000 -1.202 0.000 1.254 128 F HN 0.540 nan 8.300 nan 0.000 0.455 129 M N 4.129 123.323 119.600 -0.676 0.000 2.213 129 M HA 0.637 5.118 4.480 0.000 0.000 0.286 129 M C -2.589 173.438 176.300 -0.455 0.000 1.008 129 M CA -0.825 54.226 55.300 -0.415 0.000 0.937 129 M CB 1.573 34.063 32.600 -0.183 0.000 1.600 129 M HN 0.587 nan 8.290 nan 0.000 0.450 130 F N 4.291 124.240 119.950 -0.001 0.000 2.427 130 F HA 0.500 5.027 4.527 0.000 0.000 0.348 130 F C 0.861 176.553 175.800 -0.181 0.000 1.125 130 F CA -0.525 57.353 58.000 -0.203 0.000 0.989 130 F CB 1.505 40.277 39.000 -0.380 0.000 1.165 130 F HN 0.660 nan 8.300 nan 0.000 0.442 131 N N 1.351 120.040 118.700 -0.018 0.000 2.257 131 N HA -0.003 4.737 4.740 0.000 0.000 0.200 131 N C -0.458 175.056 175.510 0.007 0.000 1.163 131 N CA 0.253 53.330 53.050 0.046 0.000 0.891 131 N CB 0.966 39.489 38.487 0.060 0.000 1.067 131 N HN 0.602 nan 8.380 nan 0.000 0.497 132 Q N 0.160 119.889 119.800 -0.118 0.000 2.323 132 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 132 Q C -1.774 174.099 176.000 -0.211 0.000 1.048 132 Q CA -0.421 55.358 55.803 -0.041 0.000 0.792 132 Q CB 1.267 30.022 28.738 0.029 0.000 1.280 132 Q HN -0.131 nan 8.270 nan 0.000 0.441 133 F N 2.019 122.035 119.950 0.109 0.000 2.427 133 F HA 0.333 4.860 4.527 0.000 0.000 0.348 133 F C 0.569 176.393 175.800 0.040 0.000 1.125 133 F CA -0.547 57.482 58.000 0.049 0.000 0.989 133 F CB 1.901 40.906 39.000 0.009 0.000 1.165 133 F HN 0.493 nan 8.300 nan 0.000 0.442 134 S N 1.546 117.343 115.700 0.163 0.000 2.669 134 S HA 0.299 4.769 4.470 0.000 0.000 0.270 134 S C 1.173 175.830 174.600 0.094 0.000 1.225 134 S CA -0.792 57.474 58.200 0.110 0.000 0.991 134 S CB 1.288 64.532 63.200 0.074 0.000 0.987 134 S HN 0.646 nan 8.310 nan 0.000 0.552 135 K N 0.031 120.471 120.400 0.066 0.000 2.160 135 K HA -0.058 4.262 4.320 0.000 0.000 0.206 135 K C 0.197 176.820 176.600 0.037 0.000 1.047 135 K CA 1.865 58.180 56.287 0.047 0.000 0.930 135 K CB -0.534 31.988 32.500 0.035 0.000 0.720 135 K HN 0.633 nan 8.250 nan 0.000 0.450 136 D N 0.290 120.711 120.400 0.036 0.000 2.441 136 D HA 0.088 4.728 4.640 0.000 0.000 0.287 136 D C -1.246 175.070 176.300 0.027 0.000 1.198 136 D CA -0.457 53.558 54.000 0.025 0.000 0.894 136 D CB 0.512 41.321 40.800 0.014 0.000 1.070 136 D HN 0.070 nan 8.370 nan 0.000 0.499 137 Q N 2.375 122.197 119.800 0.037 0.000 2.553 137 Q HA 0.167 4.508 4.340 0.000 0.000 0.221 137 Q C 0.801 176.809 176.000 0.014 0.000 1.219 137 Q CA 0.104 55.930 55.803 0.038 0.000 0.955 137 Q CB 0.470 29.236 28.738 0.046 0.000 1.399 137 Q HN 0.295 nan 8.270 nan 0.000 0.551 138 K N 1.140 121.534 120.400 -0.011 0.000 2.360 138 K HA -0.145 4.175 4.320 0.000 0.000 0.201 138 K C 0.213 176.734 176.600 -0.133 0.000 1.046 138 K CA 1.324 57.568 56.287 -0.070 0.000 0.940 138 K CB 0.285 32.716 32.500 -0.114 0.000 0.748 138 K HN 0.595 nan 8.250 nan 0.000 0.465 139 D N 0.040 120.400 120.400 -0.067 0.000 2.325 139 D HA 0.033 4.673 4.640 0.000 0.000 0.225 139 D C 0.124 176.391 176.300 -0.055 0.000 1.096 139 D CA 0.153 54.081 54.000 -0.120 0.000 0.844 139 D CB -0.040 40.764 40.800 0.007 0.000 0.925 139 D HN 0.043 nan 8.370 nan 0.000 0.513 140 L N 0.226 121.465 121.223 0.027 0.000 2.381 140 L HA 0.484 4.824 4.340 0.000 0.000 0.268 140 L C -0.474 176.439 176.870 0.072 0.000 0.997 140 L CA -1.068 53.795 54.840 0.039 0.000 0.818 140 L CB 2.667 44.721 42.059 -0.009 0.000 1.310 140 L HN -0.182 nan 8.230 nan 0.000 0.416 141 I N 3.990 124.584 120.570 0.040 0.000 2.328 141 I HA 0.319 4.489 4.170 0.000 0.000 0.287 141 I C -0.449 175.669 176.117 0.002 0.000 1.012 141 I CA -0.340 60.963 61.300 0.005 0.000 1.195 141 I CB 1.126 39.081 38.000 -0.075 0.000 1.350 141 I HN 0.308 nan 8.210 nan 0.000 0.464 142 L N 7.082 128.303 121.223 -0.004 0.000 2.312 142 L HA 0.473 4.813 4.340 0.000 0.000 0.281 142 L C -0.233 176.622 176.870 -0.026 0.000 1.070 142 L CA -0.497 54.331 54.840 -0.020 0.000 0.805 142 L CB 1.032 43.077 42.059 -0.025 0.000 1.174 142 L HN 0.570 nan 8.230 nan 0.000 0.434 143 Q N 1.378 121.158 119.800 -0.034 0.000 2.394 143 Q HA 0.604 4.944 4.340 0.000 0.000 0.273 143 Q C 0.368 176.337 176.000 -0.051 0.000 1.089 143 Q CA -0.276 55.502 55.803 -0.041 0.000 0.812 143 Q CB 2.599 31.312 28.738 -0.042 0.000 1.353 143 Q HN 0.824 nan 8.270 nan 0.000 0.438 144 G N 2.103 110.873 108.800 -0.050 0.000 2.556 144 G HA2 -0.316 3.644 3.960 0.000 0.000 0.283 144 G HA3 -0.316 3.644 3.960 0.000 0.000 0.283 144 G C -0.039 174.833 174.900 -0.046 0.000 1.177 144 G CA 0.366 45.435 45.100 -0.052 0.000 0.978 144 G HN 0.749 nan 8.290 nan 0.000 0.554 145 D N 2.034 122.405 120.400 -0.048 0.000 2.349 145 D HA 0.405 5.045 4.640 0.000 0.000 0.224 145 D C 1.477 177.749 176.300 -0.047 0.000 1.029 145 D CA 0.932 54.907 54.000 -0.042 0.000 0.879 145 D CB -0.288 40.489 40.800 -0.039 0.000 0.906 145 D HN 0.873 nan 8.370 nan 0.000 0.528 146 A N 1.125 123.910 122.820 -0.058 0.000 2.511 146 A HA 0.397 4.717 4.320 0.000 0.000 0.242 146 A C 0.810 178.358 177.584 -0.060 0.000 1.069 146 A CA 0.162 52.156 52.037 -0.071 0.000 0.763 146 A CB 0.075 19.024 19.000 -0.084 0.000 1.001 146 A HN 0.176 nan 8.150 nan 0.000 0.498 147 T N -0.752 113.761 114.554 -0.068 0.000 2.883 147 T HA 0.801 5.151 4.350 0.000 0.000 0.301 147 T C -0.393 174.270 174.700 -0.061 0.000 1.158 147 T CA -0.059 62.013 62.100 -0.048 0.000 1.007 147 T CB 1.625 70.476 68.868 -0.029 0.000 1.186 147 T HN 1.345 nan 8.240 nan 0.000 0.499 148 T N -2.302 112.237 114.554 -0.024 0.000 2.906 148 T HA 0.807 5.157 4.350 0.000 0.000 0.295 148 T C 0.945 175.673 174.700 0.047 0.000 1.075 148 T CA -0.023 62.081 62.100 0.006 0.000 1.005 148 T CB 1.319 70.219 68.868 0.054 0.000 1.136 148 T HN 2.056 nan 8.240 nan 0.000 0.498 149 G N 0.814 109.668 108.800 0.089 0.000 2.491 149 G HA2 -0.192 3.769 3.960 0.000 0.000 0.203 149 G HA3 -0.192 3.769 3.960 0.000 0.000 0.203 149 G C 0.341 175.286 174.900 0.074 0.000 1.052 149 G CA -0.119 45.031 45.100 0.084 0.000 0.675 149 G HN 1.128 nan 8.290 nan 0.000 0.504 150 T N 2.991 117.577 114.554 0.054 0.000 2.708 150 T HA 0.384 4.734 4.350 0.000 0.000 0.271 150 T C 0.556 175.296 174.700 0.066 0.000 0.985 150 T CA 1.132 63.261 62.100 0.048 0.000 1.229 150 T CB 0.111 68.998 68.868 0.032 0.000 0.934 150 T HN 0.520 nan 8.240 nan 0.000 0.522 151 D N 2.558 122.999 120.400 0.068 0.000 2.983 151 D HA -0.212 4.428 4.640 0.000 0.000 0.225 151 D C 1.208 177.574 176.300 0.109 0.000 1.174 151 D CA 1.504 55.550 54.000 0.078 0.000 0.831 151 D CB -1.347 39.495 40.800 0.071 0.000 1.104 151 D HN 1.141 nan 8.370 nan 0.000 0.421 152 G N -0.548 108.328 108.800 0.126 0.000 2.153 152 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 152 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 152 G C 0.225 175.305 174.900 0.300 0.000 0.994 152 G CA 0.551 45.761 45.100 0.183 0.000 0.698 152 G HN 0.455 nan 8.290 nan 0.000 0.521 153 N N -0.756 118.078 118.700 0.223 0.000 2.483 153 N HA 0.668 5.408 4.740 0.000 0.000 0.285 153 N C -0.504 174.976 175.510 -0.051 0.000 1.210 153 N CA -0.723 52.441 53.050 0.189 0.000 0.931 153 N CB 1.646 40.195 38.487 0.104 0.000 1.220 153 N HN 0.300 nan 8.380 nan 0.000 0.542 154 L N 0.984 121.949 121.223 -0.429 0.000 2.276 154 L HA 0.343 4.684 4.340 0.000 0.000 0.286 154 L C -0.504 176.194 176.870 -0.287 0.000 1.024 154 L CA -0.178 54.311 54.840 -0.585 0.000 0.826 154 L CB 0.488 41.815 42.059 -1.220 0.000 1.211 154 L HN 0.285 nan 8.230 nan 0.000 0.422 155 E N 6.101 126.201 120.200 -0.167 0.000 2.046 155 E HA 0.164 4.514 4.350 0.000 0.000 0.279 155 E C 0.835 177.372 176.600 -0.106 0.000 0.989 155 E CA -0.152 56.191 56.400 -0.095 0.000 0.798 155 E CB 1.508 31.180 29.700 -0.047 0.000 1.086 155 E HN 0.790 nan 8.360 nan 0.000 0.399 156 L N 1.487 122.643 121.223 -0.111 0.000 2.093 156 L HA -0.115 4.226 4.340 0.000 0.000 0.208 156 L C 1.385 178.209 176.870 -0.075 0.000 1.085 156 L CA 1.229 56.002 54.840 -0.112 0.000 0.755 156 L CB -0.268 41.717 42.059 -0.125 0.000 0.904 156 L HN 0.404 nan 8.230 nan 0.000 0.435 157 T N -3.256 111.269 114.554 -0.049 0.000 2.942 157 T HA 0.420 4.770 4.350 0.000 0.000 0.289 157 T C 0.101 174.787 174.700 -0.023 0.000 1.044 157 T CA -1.082 60.998 62.100 -0.034 0.000 1.023 157 T CB 1.776 70.632 68.868 -0.020 0.000 1.123 157 T HN -0.151 nan 8.240 nan 0.000 0.512 158 R N 1.071 121.559 120.500 -0.020 0.000 2.538 158 R HA 0.371 4.711 4.340 0.000 0.000 0.282 158 R C -0.090 176.208 176.300 -0.003 0.000 1.009 158 R CA -0.082 56.010 56.100 -0.014 0.000 1.063 158 R CB -0.011 30.280 30.300 -0.014 0.000 0.945 158 R HN 0.741 nan 8.270 nan 0.000 0.414 159 V N -0.582 119.331 119.914 -0.001 0.000 2.760 159 V HA 0.490 4.610 4.120 0.000 0.000 0.309 159 V C 0.483 176.581 176.094 0.006 0.000 1.077 159 V CA -1.131 61.173 62.300 0.007 0.000 0.910 159 V CB 1.850 33.680 31.823 0.011 0.000 1.008 159 V HN 0.841 nan 8.190 nan 0.000 0.424 160 S N 2.743 118.448 115.700 0.008 0.000 2.612 160 S HA 0.103 4.573 4.470 0.000 0.000 0.253 160 S C 1.552 176.158 174.600 0.009 0.000 1.346 160 S CA 0.381 58.585 58.200 0.007 0.000 0.976 160 S CB 0.680 63.885 63.200 0.007 0.000 0.949 160 S HN 2.187 nan 8.310 nan 0.000 0.584 161 S N 0.715 116.420 115.700 0.008 0.000 2.493 161 S HA -0.180 4.290 4.470 0.000 0.000 0.243 161 S C 1.127 175.734 174.600 0.012 0.000 0.991 161 S CA 1.123 59.329 58.200 0.010 0.000 0.957 161 S CB -1.064 62.141 63.200 0.008 0.000 0.756 161 S HN 0.938 nan 8.310 nan 0.000 0.521 162 N N 0.419 119.126 118.700 0.013 0.000 2.606 162 N HA 0.427 5.167 4.740 0.000 0.000 0.208 162 N C 1.284 176.805 175.510 0.018 0.000 1.046 162 N CA 0.811 53.870 53.050 0.015 0.000 0.891 162 N CB -0.371 38.124 38.487 0.014 0.000 1.344 162 N HN 0.403 nan 8.380 nan 0.000 0.437 163 G N -0.870 107.941 108.800 0.019 0.000 4.073 163 G HA2 0.007 3.967 3.960 0.000 0.000 0.183 163 G HA3 0.007 3.967 3.960 0.000 0.000 0.183 163 G C -0.714 174.200 174.900 0.025 0.000 0.873 163 G CA -0.061 45.053 45.100 0.023 0.000 0.937 163 G HN 0.201 nan 8.290 nan 0.000 0.344 164 S N 4.321 120.034 115.700 0.021 0.000 2.811 164 S HA 0.304 4.774 4.470 0.000 0.000 0.325 164 S C -2.030 172.583 174.600 0.021 0.000 1.224 164 S CA -0.031 58.182 58.200 0.022 0.000 1.125 164 S CB 0.813 64.024 63.200 0.018 0.000 0.867 164 S HN 0.426 nan 8.310 nan 0.000 0.512 165 P HA 0.149 nan 4.420 nan 0.000 0.274 165 P C -0.747 176.565 177.300 0.020 0.000 1.231 165 P CA -0.480 62.636 63.100 0.026 0.000 0.790 165 P CB 0.624 32.348 31.700 0.039 0.000 0.951 166 Q N 0.620 120.427 119.800 0.011 0.000 2.257 166 Q HA 0.546 4.886 4.340 0.000 0.000 0.262 166 Q C 0.600 176.600 176.000 -0.001 0.000 0.997 166 Q CA -0.582 55.222 55.803 0.002 0.000 0.873 166 Q CB 1.818 30.553 28.738 -0.005 0.000 1.312 166 Q HN 0.567 nan 8.270 nan 0.000 0.450 167 G N -0.208 108.585 108.800 -0.011 0.000 2.547 167 G HA2 0.327 4.287 3.960 0.000 0.000 0.291 167 G HA3 0.327 4.287 3.960 0.000 0.000 0.291 167 G C -0.304 174.579 174.900 -0.029 0.000 1.211 167 G CA -0.386 44.701 45.100 -0.022 0.000 0.950 167 G HN 0.633 nan 8.290 nan 0.000 0.504 168 S N -1.595 114.083 115.700 -0.037 0.000 3.559 168 S HA -0.172 4.298 4.470 0.000 0.000 0.369 168 S C 0.445 175.025 174.600 -0.034 0.000 0.987 168 S CA 0.990 59.167 58.200 -0.039 0.000 1.187 168 S CB -1.462 61.713 63.200 -0.042 0.000 0.914 168 S HN 1.081 nan 8.310 nan 0.000 0.480 169 S N -0.394 115.288 115.700 -0.030 0.000 2.578 169 S HA 0.855 5.325 4.470 0.000 0.000 0.301 169 S C -0.600 173.976 174.600 -0.039 0.000 1.091 169 S CA -0.209 57.972 58.200 -0.032 0.000 1.032 169 S CB 2.131 65.317 63.200 -0.024 0.000 1.064 169 S HN 0.904 nan 8.310 nan 0.000 0.508 170 V N 2.426 122.311 119.914 -0.049 0.000 2.817 170 V HA 0.848 4.968 4.120 0.000 0.000 0.303 170 V C -0.343 175.708 176.094 -0.073 0.000 1.151 170 V CA 0.454 62.714 62.300 -0.066 0.000 0.929 170 V CB 1.439 33.217 31.823 -0.075 0.000 1.030 170 V HN 1.198 nan 8.190 nan 0.000 0.427 171 G N 5.665 114.414 108.800 -0.085 0.000 2.718 171 G HA2 0.808 4.768 3.960 0.000 0.000 0.295 171 G HA3 0.808 4.768 3.960 0.000 0.000 0.295 171 G C -1.712 173.128 174.900 -0.099 0.000 1.421 171 G CA -0.863 44.186 45.100 -0.085 0.000 0.902 171 G HN 0.804 nan 8.290 nan 0.000 0.501 172 R N -0.646 119.805 120.500 -0.081 0.000 2.799 172 R HA 0.814 5.154 4.340 0.000 0.000 0.270 172 R C -1.212 175.065 176.300 -0.038 0.000 1.010 172 R CA -1.019 55.051 56.100 -0.049 0.000 0.916 172 R CB 2.585 32.878 30.300 -0.012 0.000 1.228 172 R HN 0.885 nan 8.270 nan 0.000 0.469 173 A N 1.953 124.750 122.820 -0.039 0.000 2.375 173 A HA 0.646 4.966 4.320 0.000 0.000 0.295 173 A C -1.483 176.115 177.584 0.024 0.000 1.066 173 A CA -0.587 51.430 52.037 -0.034 0.000 0.722 173 A CB 0.921 19.857 19.000 -0.107 0.000 1.206 173 A HN 0.371 nan 8.150 nan 0.000 0.435 174 L N 1.909 123.186 121.223 0.090 0.000 2.346 174 L HA 0.593 4.933 4.340 0.000 0.000 0.274 174 L C -0.220 176.769 176.870 0.199 0.000 1.007 174 L CA -0.408 54.507 54.840 0.126 0.000 0.818 174 L CB 1.380 43.451 42.059 0.019 0.000 1.284 174 L HN 0.687 nan 8.230 nan 0.000 0.424 175 F N 0.920 120.922 119.950 0.087 0.000 2.529 175 F HA 0.056 4.583 4.527 0.000 0.000 0.365 175 F C 1.122 176.912 175.800 -0.016 0.000 1.102 175 F CA 0.095 58.039 58.000 -0.094 0.000 1.271 175 F CB 0.476 39.244 39.000 -0.387 0.000 1.120 175 F HN 0.500 nan 8.300 nan 0.000 0.579 176 Y N 4.318 124.128 120.300 -0.818 0.000 2.128 176 Y HA -0.044 4.506 4.550 0.000 0.000 0.284 176 Y C 1.290 176.948 175.900 -0.404 0.000 1.154 176 Y CA 1.589 59.359 58.100 -0.550 0.000 1.149 176 Y CB -0.526 37.608 38.460 -0.542 0.000 0.976 176 Y HN 0.584 nan 8.280 nan 0.000 0.505 177 A N 0.896 123.510 122.820 -0.342 0.000 2.363 177 A HA 0.371 4.691 4.320 0.000 0.000 0.270 177 A C -2.395 175.308 177.584 0.199 0.000 1.121 177 A CA -1.393 50.675 52.037 0.053 0.000 0.800 177 A CB -0.297 18.842 19.000 0.232 0.000 1.052 177 A HN 0.160 nan 8.150 nan 0.000 0.493 178 P HA 0.295 nan 4.420 nan 0.000 0.270 178 P C -0.833 176.737 177.300 0.451 0.000 1.223 178 P CA -0.076 63.179 63.100 0.257 0.000 0.785 178 P CB 0.735 32.543 31.700 0.180 0.000 0.923 179 V N 1.796 121.949 119.914 0.399 0.000 2.540 179 V HA 0.191 4.311 4.120 0.000 0.000 0.302 179 V C -0.076 176.039 176.094 0.036 0.000 1.035 179 V CA -0.469 62.002 62.300 0.285 0.000 0.873 179 V CB 1.339 33.274 31.823 0.187 0.000 0.992 179 V HN 0.570 nan 8.190 nan 0.000 0.428 180 H N 3.846 122.610 119.070 -0.510 0.000 3.008 180 H HA 0.233 4.789 4.556 0.000 0.000 0.268 180 H C 0.870 175.939 175.328 -0.431 0.000 1.323 180 H CA -0.507 54.875 56.048 -1.111 0.000 1.401 180 H CB 0.837 29.742 29.762 -1.429 0.000 1.556 180 H HN 0.659 nan 8.280 nan 0.000 0.502 181 I N 5.657 126.161 120.570 -0.109 0.000 2.439 181 I HA -0.076 4.094 4.170 0.000 0.000 0.251 181 I C 0.156 176.387 176.117 0.190 0.000 1.139 181 I CA 0.653 62.005 61.300 0.087 0.000 1.438 181 I CB 0.084 38.169 38.000 0.142 0.000 1.085 181 I HN 0.554 nan 8.210 nan 0.000 0.427 182 W N 0.050 121.314 121.300 -0.061 0.000 3.167 182 W HA 0.641 5.301 4.660 0.000 0.000 0.324 182 W C -1.197 175.229 176.519 -0.155 0.000 1.230 182 W CA -0.847 56.461 57.345 -0.062 0.000 1.184 182 W CB 0.731 30.216 29.460 0.043 0.000 1.414 182 W HN -0.104 nan 8.180 nan 0.000 0.551 183 E N 0.962 121.273 120.200 0.184 0.000 2.311 183 E HA 0.255 4.605 4.350 0.000 0.000 0.281 183 E C -0.076 176.689 176.600 0.275 0.000 0.905 183 E CA -0.321 56.096 56.400 0.029 0.000 0.778 183 E CB 2.499 32.029 29.700 -0.283 0.000 1.240 183 E HN 0.374 nan 8.360 nan 0.000 0.410 184 S N 1.198 117.120 115.700 0.369 0.000 2.370 184 S HA -0.184 4.286 4.470 0.000 0.000 0.226 184 S C 1.621 176.315 174.600 0.156 0.000 1.033 184 S CA 1.737 60.110 58.200 0.287 0.000 1.011 184 S CB -0.160 63.210 63.200 0.282 0.000 0.852 184 S HN 0.656 nan 8.310 nan 0.000 0.457 185 S N 1.077 116.848 115.700 0.119 0.000 2.660 185 S HA 0.432 4.902 4.470 0.000 0.000 0.223 185 S C 0.439 175.078 174.600 0.065 0.000 0.963 185 S CA 0.026 58.276 58.200 0.083 0.000 0.932 185 S CB -0.305 62.940 63.200 0.075 0.000 0.775 185 S HN 0.453 nan 8.310 nan 0.000 0.531 186 A N 0.858 123.713 122.820 0.058 0.000 2.290 186 A HA 0.680 5.000 4.320 0.000 0.000 0.310 186 A C 0.943 178.551 177.584 0.040 0.000 1.202 186 A CA -0.608 51.450 52.037 0.034 0.000 0.837 186 A CB 1.141 20.139 19.000 -0.003 0.000 1.139 186 A HN 0.341 nan 8.150 nan 0.000 0.509 187 V N 3.217 123.150 119.914 0.031 0.000 2.488 187 V HA 0.060 4.180 4.120 0.000 0.000 0.246 187 V C 0.352 176.432 176.094 -0.024 0.000 1.046 187 V CA 1.850 64.155 62.300 0.009 0.000 1.053 187 V CB 0.032 31.849 31.823 -0.010 0.000 0.679 187 V HN 0.630 nan 8.190 nan 0.000 0.458 188 V N 0.184 120.078 119.914 -0.033 0.000 2.777 188 V HA 0.855 4.976 4.120 0.000 0.000 0.306 188 V C -0.475 175.602 176.094 -0.029 0.000 1.112 188 V CA -0.071 62.201 62.300 -0.047 0.000 0.917 188 V CB 1.183 32.960 31.823 -0.078 0.000 1.018 188 V HN 0.401 nan 8.190 nan 0.000 0.426 189 A N 3.393 126.206 122.820 -0.012 0.000 2.475 189 A HA 1.066 5.386 4.320 0.000 0.000 0.301 189 A C -0.400 177.204 177.584 0.034 0.000 1.059 189 A CA -0.056 51.997 52.037 0.028 0.000 0.710 189 A CB 2.241 21.293 19.000 0.087 0.000 1.288 189 A HN 1.614 nan 8.150 nan 0.000 0.408 190 S N -0.208 115.530 115.700 0.063 0.000 2.611 190 S HA 0.881 5.352 4.470 0.000 0.000 0.268 190 S C -0.948 173.726 174.600 0.124 0.000 1.156 190 S CA -0.462 57.756 58.200 0.030 0.000 0.817 190 S CB 1.107 64.247 63.200 -0.100 0.000 1.122 190 S HN 2.083 nan 8.310 nan 0.000 0.466 191 F N -1.063 118.900 119.950 0.023 0.000 2.668 191 F HA 0.917 5.444 4.527 0.000 0.000 0.309 191 F C -1.361 174.368 175.800 -0.118 0.000 1.117 191 F CA -0.760 57.163 58.000 -0.127 0.000 0.951 191 F CB 1.185 40.186 39.000 0.001 0.000 1.323 191 F HN 0.989 nan 8.300 nan 0.000 0.451 192 E N 1.850 122.060 120.200 0.016 0.000 2.366 192 E HA 0.826 5.176 4.350 0.000 0.000 0.278 192 E C -2.069 174.549 176.600 0.031 0.000 0.923 192 E CA -1.393 55.022 56.400 0.025 0.000 0.761 192 E CB 2.253 31.945 29.700 -0.012 0.000 1.231 192 E HN 1.221 nan 8.360 nan 0.000 0.443 193 A N 1.800 124.689 122.820 0.116 0.000 2.449 193 A HA 0.796 5.116 4.320 0.000 0.000 0.302 193 A C -0.927 176.772 177.584 0.191 0.000 1.048 193 A CA -0.626 51.458 52.037 0.077 0.000 0.708 193 A CB 2.237 20.978 19.000 -0.431 0.000 1.274 193 A HN 0.531 nan 8.150 nan 0.000 0.410 194 T N 1.629 116.352 114.554 0.282 0.000 2.933 194 T HA 0.738 5.088 4.350 0.000 0.000 0.305 194 T C -1.064 173.937 174.700 0.501 0.000 1.092 194 T CA -0.218 62.035 62.100 0.256 0.000 1.008 194 T CB 0.981 69.891 68.868 0.069 0.000 1.102 194 T HN 1.205 nan 8.240 nan 0.000 0.469 195 F N -0.760 119.354 119.950 0.274 0.000 2.641 195 F HA 0.768 5.295 4.527 0.000 0.000 0.308 195 F C -0.467 175.514 175.800 0.301 0.000 1.105 195 F CA -1.128 57.076 58.000 0.339 0.000 0.964 195 F CB 1.052 40.233 39.000 0.301 0.000 1.294 195 F HN 0.563 nan 8.300 nan 0.000 0.442 196 T N 0.804 115.633 114.554 0.458 0.000 2.855 196 T HA 0.825 5.175 4.350 0.000 0.000 0.281 196 T C -0.983 173.972 174.700 0.425 0.000 1.007 196 T CA -0.533 61.711 62.100 0.240 0.000 1.009 196 T CB 1.538 70.483 68.868 0.128 0.000 0.983 196 T HN 0.962 nan 8.240 nan 0.000 0.455 197 F N 1.099 121.188 119.950 0.231 0.000 2.613 197 F HA 0.862 5.389 4.527 0.000 0.000 0.314 197 F C -1.758 174.173 175.800 0.218 0.000 1.075 197 F CA -2.027 56.129 58.000 0.260 0.000 0.945 197 F CB 1.495 40.701 39.000 0.344 0.000 1.310 197 F HN 0.598 nan 8.300 nan 0.000 0.467 198 L N 3.431 124.861 121.223 0.344 0.000 2.415 198 L HA 0.608 4.948 4.340 0.000 0.000 0.268 198 L C -1.659 175.393 176.870 0.304 0.000 0.984 198 L CA -0.773 54.213 54.840 0.243 0.000 0.853 198 L CB 1.118 43.266 42.059 0.147 0.000 1.215 198 L HN 0.699 nan 8.230 nan 0.000 0.419 199 I N 4.901 125.695 120.570 0.373 0.000 2.330 199 I HA 0.443 4.613 4.170 0.000 0.000 0.289 199 I C -0.267 175.956 176.117 0.177 0.000 1.001 199 I CA -0.437 61.038 61.300 0.293 0.000 1.193 199 I CB 1.319 39.543 38.000 0.373 0.000 1.345 199 I HN 0.550 nan 8.210 nan 0.000 0.461 200 K N 4.630 125.102 120.400 0.120 0.000 2.427 200 K HA 0.661 4.981 4.320 0.000 0.000 0.252 200 K C -1.261 175.373 176.600 0.057 0.000 0.931 200 K CA -0.432 55.897 56.287 0.070 0.000 0.793 200 K CB 2.122 34.657 32.500 0.059 0.000 1.211 200 K HN 0.529 nan 8.250 nan 0.000 0.426 201 S N 3.290 119.011 115.700 0.034 0.000 2.540 201 S HA 0.507 4.977 4.470 0.000 0.000 0.275 201 S C -2.322 172.295 174.600 0.029 0.000 1.123 201 S CA -1.259 56.965 58.200 0.040 0.000 0.907 201 S CB 1.582 64.809 63.200 0.044 0.000 1.081 201 S HN 0.635 nan 8.310 nan 0.000 0.476 202 P HA 0.281 nan 4.420 nan 0.000 0.257 202 P C -0.456 176.879 177.300 0.058 0.000 1.241 202 P CA -0.004 63.120 63.100 0.039 0.000 0.816 202 P CB 0.057 31.781 31.700 0.039 0.000 1.150 203 D N 0.430 120.884 120.400 0.090 0.000 2.398 203 D HA 0.024 4.664 4.640 0.000 0.000 0.247 203 D C 1.647 178.007 176.300 0.101 0.000 1.227 203 D CA 0.114 54.206 54.000 0.153 0.000 0.980 203 D CB 0.698 41.676 40.800 0.297 0.000 1.106 203 D HN -0.028 nan 8.370 nan 0.000 0.493 204 S N -0.508 115.282 115.700 0.149 0.000 2.419 204 S HA -0.156 4.314 4.470 0.000 0.000 0.233 204 S C 0.717 175.313 174.600 -0.006 0.000 1.016 204 S CA 0.993 59.239 58.200 0.078 0.000 0.974 204 S CB -0.109 63.175 63.200 0.140 0.000 0.786 204 S HN 0.611 nan 8.310 nan 0.000 0.492 205 H N 1.105 120.044 119.070 -0.218 0.000 3.029 205 H HA 0.433 4.989 4.556 0.000 0.000 0.358 205 H C -3.291 171.922 175.328 -0.192 0.000 1.129 205 H CA -1.568 54.324 56.048 -0.261 0.000 1.230 205 H CB 2.330 31.868 29.762 -0.373 0.000 1.827 205 H HN 0.063 nan 8.280 nan 0.000 0.530 206 P HA 0.493 nan 4.420 nan 0.000 0.276 206 P C -1.272 176.219 177.300 0.319 0.000 1.244 206 P CA -0.384 62.787 63.100 0.119 0.000 0.801 206 P CB 1.852 33.554 31.700 0.002 0.000 1.006 207 A N 1.320 124.275 122.820 0.226 0.000 2.605 207 A HA 0.456 4.776 4.320 0.000 0.000 0.294 207 A C -0.621 177.038 177.584 0.126 0.000 1.062 207 A CA -0.412 51.745 52.037 0.200 0.000 0.682 207 A CB 0.620 19.662 19.000 0.071 0.000 1.278 207 A HN 0.393 nan 8.150 nan 0.000 0.410 208 D N -0.364 120.098 120.400 0.103 0.000 2.479 208 D HA 0.455 5.096 4.640 0.000 0.000 0.221 208 D C 0.667 177.053 176.300 0.143 0.000 1.104 208 D CA 1.430 55.507 54.000 0.129 0.000 0.849 208 D CB 1.082 41.926 40.800 0.072 0.000 1.072 208 D HN 1.360 nan 8.370 nan 0.000 0.502 209 G N -0.085 108.785 108.800 0.116 0.000 2.361 209 G HA2 0.164 4.124 3.960 0.000 0.000 0.331 209 G HA3 0.164 4.124 3.960 0.000 0.000 0.331 209 G C -1.702 173.223 174.900 0.041 0.000 1.324 209 G CA -1.000 44.167 45.100 0.112 0.000 0.984 209 G HN 0.019 nan 8.290 nan 0.000 0.586 210 I N 0.214 120.786 120.570 0.004 0.000 2.730 210 I HA 0.769 4.939 4.170 0.000 0.000 0.298 210 I C 0.295 176.379 176.117 -0.054 0.000 1.089 210 I CA -0.959 60.305 61.300 -0.060 0.000 1.041 210 I CB 2.232 40.177 38.000 -0.092 0.000 1.235 210 I HN 1.163 nan 8.210 nan 0.000 0.423 211 A N 4.104 126.881 122.820 -0.072 0.000 2.515 211 A HA 0.716 5.036 4.320 0.000 0.000 0.298 211 A C -1.623 175.982 177.584 0.036 0.000 1.059 211 A CA -0.403 51.644 52.037 0.017 0.000 0.698 211 A CB 1.506 20.517 19.000 0.018 0.000 1.289 211 A HN 0.553 nan 8.150 nan 0.000 0.404 212 F N 3.110 123.072 119.950 0.020 0.000 2.408 212 F HA 0.760 5.287 4.527 0.000 0.000 0.344 212 F C -0.830 175.059 175.800 0.149 0.000 1.112 212 F CA -1.404 56.595 58.000 -0.003 0.000 1.096 212 F CB 0.734 39.842 39.000 0.181 0.000 1.129 212 F HN 0.585 nan 8.300 nan 0.000 0.486 213 F N 5.194 124.626 119.950 -0.863 0.000 2.629 213 F HA 0.838 5.365 4.527 0.000 0.000 0.316 213 F C -1.898 173.451 175.800 -0.752 0.000 1.081 213 F CA -1.856 55.755 58.000 -0.648 0.000 0.954 213 F CB 1.166 39.941 39.000 -0.375 0.000 1.337 213 F HN 0.275 nan 8.300 nan 0.000 0.474 214 I N 2.253 122.609 120.570 -0.357 0.000 2.498 214 I HA 0.641 4.811 4.170 0.000 0.000 0.290 214 I C -0.692 175.412 176.117 -0.021 0.000 1.032 214 I CA -0.510 60.599 61.300 -0.319 0.000 1.073 214 I CB 2.184 40.033 38.000 -0.251 0.000 1.251 214 I HN 0.938 nan 8.210 nan 0.000 0.426 215 S N 3.762 119.464 115.700 0.005 0.000 2.776 215 S HA 0.495 4.965 4.470 0.000 0.000 0.292 215 S C -1.055 173.584 174.600 0.065 0.000 1.187 215 S CA -1.143 57.111 58.200 0.090 0.000 0.834 215 S CB 1.378 64.692 63.200 0.190 0.000 1.199 215 S HN 0.635 nan 8.310 nan 0.000 0.514 216 N N 1.017 119.758 118.700 0.069 0.000 2.441 216 N HA 0.061 4.801 4.740 0.000 0.000 0.251 216 N C 1.715 177.252 175.510 0.044 0.000 1.242 216 N CA 0.079 53.167 53.050 0.063 0.000 0.898 216 N CB 0.167 38.685 38.487 0.052 0.000 1.100 216 N HN 0.904 nan 8.380 nan 0.000 0.443 217 I N -1.860 118.733 120.570 0.038 0.000 2.315 217 I HA -0.250 3.920 4.170 0.000 0.000 0.251 217 I C 0.903 177.005 176.117 -0.025 0.000 1.125 217 I CA 1.678 62.982 61.300 0.006 0.000 1.392 217 I CB -0.441 37.557 38.000 -0.003 0.000 1.065 217 I HN 0.456 nan 8.210 nan 0.000 0.424 218 D N 1.281 121.669 120.400 -0.021 0.000 2.336 218 D HA 0.031 4.671 4.640 0.000 0.000 0.228 218 D C 0.810 177.096 176.300 -0.025 0.000 1.120 218 D CA -0.114 53.865 54.000 -0.035 0.000 0.839 218 D CB -0.170 40.609 40.800 -0.035 0.000 0.932 218 D HN 0.300 nan 8.370 nan 0.000 0.509 219 S N 0.420 116.117 115.700 -0.004 0.000 2.558 219 S HA 0.237 4.707 4.470 0.000 0.000 0.291 219 S C 0.170 174.755 174.600 -0.025 0.000 1.306 219 S CA -0.149 58.048 58.200 -0.005 0.000 1.056 219 S CB 0.219 63.449 63.200 0.049 0.000 0.836 219 S HN 0.484 nan 8.310 nan 0.000 0.504 220 S N 4.219 119.883 115.700 -0.061 0.000 2.627 220 S HA 0.570 5.040 4.470 0.000 0.000 0.283 220 S C -0.488 174.041 174.600 -0.119 0.000 1.127 220 S CA -1.066 57.089 58.200 -0.074 0.000 0.863 220 S CB 0.606 63.770 63.200 -0.059 0.000 1.121 220 S HN 0.678 nan 8.310 nan 0.000 0.479 221 I N 2.330 122.827 120.570 -0.122 0.000 2.662 221 I HA 0.172 4.342 4.170 0.000 0.000 0.285 221 I C -2.138 173.908 176.117 -0.120 0.000 1.161 221 I CA -1.322 59.888 61.300 -0.150 0.000 1.415 221 I CB -0.050 37.875 38.000 -0.125 0.000 1.385 221 I HN 0.457 nan 8.210 nan 0.000 0.552 222 P HA 0.011 nan 4.420 nan 0.000 0.268 222 P C -0.248 177.013 177.300 -0.065 0.000 1.205 222 P CA -0.167 62.881 63.100 -0.087 0.000 0.771 222 P CB 0.646 32.296 31.700 -0.084 0.000 0.858 223 S N 2.195 117.868 115.700 -0.045 0.000 2.549 223 S HA 0.331 4.801 4.470 0.000 0.000 0.286 223 S C 1.214 175.795 174.600 -0.031 0.000 1.314 223 S CA 0.728 58.906 58.200 -0.037 0.000 1.062 223 S CB -1.025 62.158 63.200 -0.028 0.000 0.865 223 S HN 0.900 nan 8.310 nan 0.000 0.498 224 G N 3.182 111.962 108.800 -0.032 0.000 2.295 224 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 224 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 224 G C 0.397 175.282 174.900 -0.025 0.000 1.055 224 G CA 0.550 45.634 45.100 -0.027 0.000 0.922 224 G HN 1.507 nan 8.290 nan 0.000 0.503 225 S N -1.098 114.578 115.700 -0.039 0.000 2.574 225 S HA 0.438 4.908 4.470 0.000 0.000 0.242 225 S C 1.166 175.739 174.600 -0.045 0.000 0.982 225 S CA 0.721 58.896 58.200 -0.041 0.000 0.977 225 S CB 0.322 63.475 63.200 -0.078 0.000 0.814 225 S HN 1.428 nan 8.310 nan 0.000 0.464 226 T N -1.355 113.175 114.554 -0.040 0.000 2.729 226 T HA 0.619 4.970 4.350 0.000 0.000 0.298 226 T C 1.377 176.062 174.700 -0.026 0.000 1.013 226 T CA 0.180 62.257 62.100 -0.039 0.000 0.957 226 T CB -0.144 68.701 68.868 -0.039 0.000 1.130 226 T HN 1.202 nan 8.240 nan 0.000 0.526 227 G N 1.691 110.475 108.800 -0.027 0.000 2.611 227 G HA2 -0.415 3.545 3.960 0.000 0.000 0.301 227 G HA3 -0.415 3.545 3.960 0.000 0.000 0.301 227 G C 0.904 175.808 174.900 0.006 0.000 1.233 227 G CA 1.147 46.233 45.100 -0.024 0.000 0.993 227 G HN 1.275 nan 8.290 nan 0.000 0.553 228 R N 0.758 121.270 120.500 0.021 0.000 2.293 228 R HA 0.150 4.490 4.340 0.000 0.000 0.219 228 R C 2.257 178.601 176.300 0.073 0.000 1.091 228 R CA 1.786 57.926 56.100 0.066 0.000 1.004 228 R CB -0.379 29.968 30.300 0.078 0.000 0.865 228 R HN 0.504 nan 8.270 nan 0.000 0.469 229 L N 1.149 122.405 121.223 0.054 0.000 2.591 229 L HA 0.171 4.511 4.340 0.000 0.000 0.228 229 L C 0.700 177.599 176.870 0.049 0.000 1.133 229 L CA 0.004 54.894 54.840 0.084 0.000 0.880 229 L CB -0.217 41.882 42.059 0.066 0.000 1.033 229 L HN 0.206 nan 8.230 nan 0.000 0.450 230 L N 0.495 121.725 121.223 0.010 0.000 4.137 230 L HA -0.318 4.022 4.340 0.000 0.000 0.421 230 L C 1.227 178.014 176.870 -0.137 0.000 1.162 230 L CA 0.462 55.278 54.840 -0.041 0.000 0.978 230 L CB -2.389 39.663 42.059 -0.013 0.000 1.957 230 L HN 0.573 nan 8.230 nan 0.000 0.978 231 G N -1.044 107.669 108.800 -0.144 0.000 2.168 231 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 231 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 231 G C 0.648 175.319 174.900 -0.382 0.000 0.997 231 G CA 0.623 45.591 45.100 -0.220 0.000 0.708 231 G HN 0.457 nan 8.290 nan 0.000 0.520 232 L N -2.447 118.514 121.223 -0.436 0.000 2.500 232 L HA 0.484 4.824 4.340 0.000 0.000 0.219 232 L C 0.702 176.995 176.870 -0.961 0.000 1.057 232 L CA 0.215 54.564 54.840 -0.818 0.000 0.854 232 L CB 0.195 41.662 42.059 -0.988 0.000 1.078 232 L HN 0.134 nan 8.230 nan 0.000 0.480 233 F N -0.329 119.544 119.950 -0.128 0.000 2.577 233 F HA 0.405 4.932 4.527 0.000 0.000 0.318 233 F C -1.679 174.079 175.800 -0.071 0.000 1.065 233 F CA -2.039 55.908 58.000 -0.087 0.000 0.929 233 F CB 0.758 39.721 39.000 -0.062 0.000 1.237 233 F HN -0.318 nan 8.300 nan 0.000 0.468 234 P HA 0.023 nan 4.420 nan 0.000 0.227 234 P C -0.784 176.550 177.300 0.057 0.000 1.161 234 P CA 1.011 64.146 63.100 0.058 0.000 0.788 234 P CB 0.350 32.074 31.700 0.041 0.000 0.822 235 D N -2.187 118.262 120.400 0.081 0.000 2.677 235 D HA 0.429 5.069 4.640 0.000 0.000 0.298 235 D C -0.365 175.943 176.300 0.012 0.000 1.250 235 D CA -0.953 53.068 54.000 0.035 0.000 0.888 235 D CB 0.031 40.839 40.800 0.012 0.000 1.397 235 D HN -0.176 nan 8.370 nan 0.000 0.461 236 A N -0.189 122.621 122.820 -0.016 0.000 2.370 236 A HA 0.205 4.525 4.320 0.000 0.000 0.238 236 A C 0.227 177.759 177.584 -0.086 0.000 1.289 236 A CA -0.418 51.590 52.037 -0.050 0.000 0.885 236 A CB -1.374 17.612 19.000 -0.024 0.000 0.961 236 A HN 0.469 nan 8.150 nan 0.000 0.499 237 N N 0.000 118.647 118.700 -0.088 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.091 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