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 2p2k_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 D N 0.943 121.343 120.400 0.000 0.000 2.361 2 D HA 0.456 5.567 4.640 0.785 0.000 0.239 2 D C -0.116 176.202 176.300 0.030 0.000 1.200 2 D CA 0.758 54.756 54.000 -0.003 0.000 0.915 2 D CB 0.529 41.296 40.800 -0.054 0.000 1.170 2 D HN 0.396 nan 8.370 nan 0.000 0.444 3 T N 1.558 116.139 114.554 0.045 0.000 2.749 3 T HA 0.401 5.222 4.350 0.785 0.000 0.287 3 T C 0.030 174.770 174.700 0.066 0.000 0.970 3 T CA -0.579 61.568 62.100 0.078 0.000 0.980 3 T CB 0.566 69.492 68.868 0.096 0.000 0.924 3 T HN 0.096 nan 8.240 nan 0.000 0.456 4 I N 3.935 124.560 120.570 0.091 0.000 2.406 4 I HA 0.453 5.094 4.170 0.785 0.000 0.290 4 I C -0.245 175.960 176.117 0.146 0.000 0.999 4 I CA -0.900 60.429 61.300 0.048 0.000 1.124 4 I CB 1.755 39.614 38.000 -0.235 0.000 1.289 4 I HN 0.311 nan 8.210 nan 0.000 0.441 5 V N 5.389 125.372 119.914 0.114 0.000 2.495 5 V HA 0.869 5.460 4.120 0.785 0.000 0.298 5 V C 0.048 176.225 176.094 0.139 0.000 1.031 5 V CA -0.432 61.957 62.300 0.148 0.000 0.871 5 V CB 1.774 33.680 31.823 0.138 0.000 0.988 5 V HN 0.921 nan 8.190 nan 0.000 0.432 6 A N 4.172 127.109 122.820 0.196 0.000 2.572 6 A HA 0.864 5.656 4.320 0.785 0.000 0.295 6 A C -1.399 176.336 177.584 0.252 0.000 1.072 6 A CA -0.544 51.611 52.037 0.197 0.000 0.691 6 A CB 2.132 21.223 19.000 0.151 0.000 1.291 6 A HN 0.584 nan 8.150 nan 0.000 0.404 7 V N 2.450 122.550 119.914 0.311 0.000 2.347 7 V HA 0.383 4.975 4.120 0.785 0.000 0.280 7 V C -0.083 176.133 176.094 0.202 0.000 1.021 7 V CA -0.313 62.150 62.300 0.272 0.000 0.847 7 V CB 1.000 33.027 31.823 0.339 0.000 0.990 7 V HN 0.965 nan 8.190 nan 0.000 0.444 8 E N 5.406 125.681 120.200 0.125 0.000 2.191 8 E HA 0.624 5.446 4.350 0.785 0.000 0.278 8 E C -1.393 175.179 176.600 -0.047 0.000 0.972 8 E CA -0.973 55.461 56.400 0.058 0.000 0.804 8 E CB 1.722 31.468 29.700 0.076 0.000 1.110 8 E HN 0.321 nan 8.360 nan 0.000 0.394 9 L N 3.288 124.437 121.223 -0.123 0.000 2.287 9 L HA 0.247 5.058 4.340 0.785 0.000 0.280 9 L C -0.548 176.319 176.870 -0.005 0.000 1.055 9 L CA -0.229 54.427 54.840 -0.307 0.000 0.863 9 L CB 0.594 42.273 42.059 -0.632 0.000 1.245 9 L HN 0.638 nan 8.230 nan 0.000 0.432 10 D N 1.186 121.562 120.400 -0.041 0.000 2.373 10 D HA 0.161 5.273 4.640 0.785 0.000 0.227 10 D C 1.101 177.422 176.300 0.034 0.000 1.091 10 D CA -0.020 53.904 54.000 -0.127 0.000 0.840 10 D CB 1.453 41.893 40.800 -0.600 0.000 1.060 10 D HN 0.595 nan 8.370 nan 0.000 0.502 11 T N 1.057 115.717 114.554 0.176 0.000 3.081 11 T HA 0.021 4.843 4.350 0.785 0.000 0.255 11 T C 0.568 175.368 174.700 0.167 0.000 1.113 11 T CA 0.207 62.408 62.100 0.168 0.000 1.082 11 T CB -0.073 68.894 68.868 0.166 0.000 0.939 11 T HN 0.346 nan 8.240 nan 0.000 0.506 12 Y N 2.384 122.706 120.300 0.036 0.000 2.326 12 Y HA 0.485 5.506 4.550 0.785 0.000 0.329 12 Y C -3.084 172.847 175.900 0.052 0.000 0.973 12 Y CA -3.130 54.981 58.100 0.018 0.000 1.162 12 Y CB 2.034 40.502 38.460 0.014 0.000 1.147 12 Y HN -0.067 nan 8.280 nan 0.000 0.456 13 P HA 0.139 nan 4.420 nan 0.000 0.268 13 P C -1.339 175.738 177.300 -0.372 0.000 1.282 13 P CA 0.238 63.149 63.100 -0.315 0.000 0.880 13 P CB 0.047 31.528 31.700 -0.364 0.000 0.971 14 N N 1.342 120.002 118.700 -0.066 0.000 2.918 14 N HA 0.074 5.286 4.740 0.785 0.000 0.247 14 N C 1.144 176.623 175.510 -0.051 0.000 1.117 14 N CA -0.220 52.839 53.050 0.015 0.000 1.005 14 N CB 0.196 38.765 38.487 0.135 0.000 1.297 14 N HN 0.306 nan 8.380 nan 0.000 0.513 15 T N -2.665 111.825 114.554 -0.107 0.000 3.035 15 T HA -0.162 4.660 4.350 0.785 0.000 0.268 15 T C 1.255 175.907 174.700 -0.080 0.000 1.109 15 T CA 0.727 62.754 62.100 -0.122 0.000 1.119 15 T CB -0.055 68.730 68.868 -0.139 0.000 0.900 15 T HN 0.405 nan 8.240 nan 0.000 0.503 16 D N 2.565 122.937 120.400 -0.047 0.000 2.312 16 D HA -0.054 5.057 4.640 0.785 0.000 0.211 16 D C 1.537 177.818 176.300 -0.032 0.000 0.964 16 D CA 0.416 54.398 54.000 -0.031 0.000 0.877 16 D CB -0.424 40.370 40.800 -0.010 0.000 0.924 16 D HN 0.748 nan 8.370 nan 0.000 0.515 17 I N -4.804 115.747 120.570 -0.033 0.000 3.762 17 I HA 0.612 5.253 4.170 0.785 0.000 0.333 17 I C 1.028 177.107 176.117 -0.064 0.000 1.566 17 I CA -0.332 60.943 61.300 -0.041 0.000 1.129 17 I CB 0.752 38.737 38.000 -0.025 0.000 1.218 17 I HN -0.011 nan 8.210 nan 0.000 0.456 18 G N 0.448 109.199 108.800 -0.080 0.000 2.157 18 G HA2 -0.231 4.200 3.960 0.785 0.000 0.239 18 G HA3 -0.231 4.200 3.960 0.785 0.000 0.239 18 G C -0.238 174.570 174.900 -0.154 0.000 0.982 18 G CA -0.026 45.010 45.100 -0.107 0.000 0.650 18 G HN 0.474 nan 8.290 nan 0.000 0.527 19 D N 1.805 122.110 120.400 -0.157 0.000 2.423 19 D HA 0.395 5.506 4.640 0.785 0.000 0.238 19 D C -1.177 174.873 176.300 -0.416 0.000 1.142 19 D CA -0.684 53.148 54.000 -0.280 0.000 0.884 19 D CB 1.053 41.775 40.800 -0.131 0.000 1.199 19 D HN 0.252 nan 8.370 nan 0.000 0.438 20 P HA 0.056 nan 4.420 nan 0.000 0.273 20 P C -0.214 176.554 177.300 -0.886 0.000 1.250 20 P CA -0.398 62.205 63.100 -0.828 0.000 0.793 20 P CB 0.574 31.548 31.700 -1.211 0.000 1.011 21 N N 0.173 118.364 118.700 -0.849 0.000 3.052 21 N HA 0.153 5.365 4.740 0.785 0.000 0.302 21 N C -1.195 174.200 175.510 -0.191 0.000 1.332 21 N CA -0.308 52.508 53.050 -0.389 0.000 1.129 21 N CB -1.054 37.327 38.487 -0.176 0.000 1.436 21 N HN 0.306 nan 8.380 nan 0.000 0.536 22 Y N -4.096 116.193 120.300 -0.017 0.000 2.732 22 Y HA 0.474 5.495 4.550 0.785 0.000 0.342 22 Y C -3.139 172.874 175.900 0.187 0.000 1.203 22 Y CA -2.684 55.437 58.100 0.036 0.000 1.092 22 Y CB -0.073 38.413 38.460 0.043 0.000 1.345 22 Y HN -0.097 nan 8.280 nan 0.000 0.458 23 P HA 0.176 nan 4.420 nan 0.000 0.266 23 P C -0.859 176.794 177.300 0.588 0.000 1.195 23 P CA 0.837 64.121 63.100 0.306 0.000 0.768 23 P CB 0.215 31.926 31.700 0.018 0.000 0.838 24 H N 1.180 120.565 119.070 0.526 0.000 3.042 24 H HA 0.489 5.516 4.556 0.786 0.000 0.346 24 H C -0.722 174.843 175.328 0.396 0.000 1.294 24 H CA -1.166 55.184 56.048 0.504 0.000 1.141 24 H CB 0.570 30.547 29.762 0.359 0.000 1.872 24 H HN 0.286 nan 8.280 nan 0.000 0.541 25 I N -0.288 120.463 120.570 0.303 0.000 2.488 25 I HA 0.843 5.485 4.170 0.785 0.000 0.299 25 I C 0.046 176.277 176.117 0.190 0.000 0.984 25 I CA -0.653 60.686 61.300 0.064 0.000 1.250 25 I CB 1.852 39.786 38.000 -0.111 0.000 1.389 25 I HN 0.743 nan 8.210 nan 0.000 0.488 26 G N 5.587 114.474 108.800 0.145 0.000 2.690 26 G HA2 0.647 5.078 3.960 0.785 0.000 0.291 26 G HA3 0.647 5.078 3.960 0.785 0.000 0.291 26 G C -1.349 173.624 174.900 0.121 0.000 1.403 26 G CA -0.624 44.578 45.100 0.171 0.000 0.864 26 G HN 0.434 nan 8.290 nan 0.000 0.480 27 I N 1.607 122.225 120.570 0.079 0.000 2.362 27 I HA 0.342 4.983 4.170 0.785 0.000 0.289 27 I C -1.097 175.023 176.117 0.005 0.000 0.994 27 I CA -1.120 60.227 61.300 0.079 0.000 1.158 27 I CB 1.460 39.510 38.000 0.082 0.000 1.315 27 I HN 0.276 nan 8.210 nan 0.000 0.451 28 D N 7.257 127.710 120.400 0.088 0.000 2.349 28 D HA 0.383 5.495 4.640 0.785 0.000 0.232 28 D C -0.076 176.299 176.300 0.125 0.000 1.071 28 D CA -0.205 53.848 54.000 0.090 0.000 0.832 28 D CB 2.014 42.957 40.800 0.238 0.000 1.086 28 D HN 0.109 nan 8.370 nan 0.000 0.504 29 I N 2.559 123.149 120.570 0.034 0.000 2.388 29 I HA 0.129 4.770 4.170 0.785 0.000 0.281 29 I C 0.730 176.896 176.117 0.081 0.000 1.046 29 I CA -0.562 60.791 61.300 0.088 0.000 1.187 29 I CB 0.469 38.525 38.000 0.093 0.000 1.351 29 I HN 0.435 nan 8.210 nan 0.000 0.472 30 K N 1.864 122.374 120.400 0.182 0.000 3.130 30 K HA -0.199 4.592 4.320 0.785 0.000 0.282 30 K C 0.159 176.795 176.600 0.059 0.000 1.145 30 K CA 0.949 57.359 56.287 0.206 0.000 0.831 30 K CB -0.923 31.650 32.500 0.122 0.000 1.226 30 K HN 0.620 nan 8.250 nan 0.000 0.478 31 S N -0.906 114.650 115.700 -0.239 0.000 2.556 31 S HA 0.259 5.201 4.470 0.785 0.000 0.280 31 S C 0.213 174.087 174.600 -1.210 0.000 1.141 31 S CA -0.393 57.354 58.200 -0.755 0.000 0.883 31 S CB 2.117 65.115 63.200 -0.336 0.000 1.103 31 S HN 0.087 nan 8.310 nan 0.000 0.453 32 V N 4.372 123.340 119.914 -1.577 0.000 2.913 32 V HA 0.140 4.731 4.120 0.785 0.000 0.260 32 V C 1.110 177.020 176.094 -0.307 0.000 1.098 32 V CA 1.370 63.200 62.300 -0.782 0.000 1.121 32 V CB -0.554 31.059 31.823 -0.348 0.000 0.714 32 V HN 0.714 nan 8.190 nan 0.000 0.487 33 R N 1.581 121.895 120.500 -0.310 0.000 2.612 33 R HA 0.211 5.023 4.340 0.785 0.000 0.273 33 R C 0.538 176.745 176.300 -0.155 0.000 1.376 33 R CA -0.090 55.903 56.100 -0.179 0.000 1.171 33 R CB 0.099 30.301 30.300 -0.163 0.000 1.151 33 R HN 0.380 nan 8.270 nan 0.000 0.560 34 S N 2.509 118.151 115.700 -0.098 0.000 2.571 34 S HA -0.075 4.866 4.470 0.785 0.000 0.298 34 S C 1.241 175.746 174.600 -0.158 0.000 1.280 34 S CA 0.086 58.235 58.200 -0.086 0.000 1.052 34 S CB 0.564 63.767 63.200 0.005 0.000 0.799 34 S HN 0.439 nan 8.310 nan 0.000 0.501 35 K N 1.527 121.759 120.400 -0.281 0.000 2.305 35 K HA 0.171 4.962 4.320 0.785 0.000 0.199 35 K C 0.272 176.691 176.600 -0.300 0.000 1.047 35 K CA 1.059 57.078 56.287 -0.447 0.000 0.976 35 K CB 0.103 31.916 32.500 -1.144 0.000 0.765 35 K HN 0.472 nan 8.250 nan 0.000 0.474 36 K N 0.453 120.741 120.400 -0.186 0.000 2.542 36 K HA 0.225 5.017 4.320 0.785 0.000 0.259 36 K C -0.649 175.973 176.600 0.036 0.000 0.932 36 K CA -0.292 55.984 56.287 -0.018 0.000 0.820 36 K CB 2.524 35.072 32.500 0.081 0.000 1.345 36 K HN 0.108 nan 8.250 nan 0.000 0.432 37 T N -1.976 112.624 114.554 0.077 0.000 2.865 37 T HA 0.883 5.704 4.350 0.785 0.000 0.294 37 T C -1.106 173.706 174.700 0.186 0.000 1.119 37 T CA -0.892 61.298 62.100 0.149 0.000 1.007 37 T CB 2.179 71.110 68.868 0.104 0.000 1.225 37 T HN 0.580 nan 8.240 nan 0.000 0.515 38 A N 1.151 124.126 122.820 0.257 0.000 2.486 38 A HA 0.727 5.518 4.320 0.785 0.000 0.300 38 A C -0.368 177.428 177.584 0.353 0.000 1.048 38 A CA -1.013 51.170 52.037 0.243 0.000 0.696 38 A CB 1.493 20.596 19.000 0.171 0.000 1.278 38 A HN 1.078 nan 8.150 nan 0.000 0.405 39 K N 1.000 121.536 120.400 0.227 0.000 2.448 39 K HA 0.176 4.968 4.320 0.785 0.000 0.278 39 K C -1.062 175.714 176.600 0.293 0.000 1.009 39 K CA 0.265 56.616 56.287 0.106 0.000 0.995 39 K CB 0.407 32.594 32.500 -0.522 0.000 0.917 39 K HN 0.667 nan 8.250 nan 0.000 0.481 40 W N 5.656 127.054 121.300 0.162 0.000 2.619 40 W HA 0.245 5.378 4.660 0.788 0.000 0.327 40 W C -1.260 175.350 176.519 0.151 0.000 1.027 40 W CA -1.199 56.240 57.345 0.157 0.000 1.233 40 W CB 0.635 30.201 29.460 0.178 0.000 1.370 40 W HN 0.626 nan 8.180 nan 0.000 0.453 41 N N 7.380 126.065 118.700 -0.026 0.000 2.448 41 N HA 0.041 5.252 4.740 0.785 0.000 0.250 41 N C 0.109 175.262 175.510 -0.595 0.000 1.136 41 N CA -0.252 52.652 53.050 -0.244 0.000 0.953 41 N CB 0.324 38.770 38.487 -0.069 0.000 1.251 41 N HN 0.447 nan 8.380 nan 0.000 0.502 42 M N 2.989 121.986 119.600 -1.004 0.000 2.238 42 M HA 0.025 4.976 4.480 0.785 0.000 0.350 42 M C -0.640 175.379 176.300 -0.469 0.000 1.321 42 M CA 0.589 55.294 55.300 -0.991 0.000 1.097 42 M CB 0.536 32.482 32.600 -1.091 0.000 1.713 42 M HN 0.523 nan 8.290 nan 0.000 0.455 43 Q N 4.281 123.765 119.800 -0.527 0.000 2.431 43 Q HA 0.232 5.043 4.340 0.785 0.000 0.249 43 Q C -0.295 175.536 176.000 -0.282 0.000 1.025 43 Q CA -0.346 55.094 55.803 -0.605 0.000 0.835 43 Q CB 0.719 28.755 28.738 -1.170 0.000 1.207 43 Q HN 0.632 nan 8.270 nan 0.000 0.490 44 N N 1.415 120.022 118.700 -0.155 0.000 2.301 44 N HA -0.126 5.085 4.740 0.785 0.000 0.267 44 N C 0.750 176.248 175.510 -0.020 0.000 1.304 44 N CA 1.584 54.606 53.050 -0.047 0.000 0.851 44 N CB 0.368 38.827 38.487 -0.047 0.000 1.070 44 N HN 0.961 nan 8.380 nan 0.000 0.483 45 G N 2.409 111.239 108.800 0.050 0.000 2.184 45 G HA2 -0.242 4.189 3.960 0.785 0.000 0.264 45 G HA3 -0.242 4.189 3.960 0.785 0.000 0.264 45 G C -0.074 174.861 174.900 0.057 0.000 0.975 45 G CA 0.267 45.401 45.100 0.057 0.000 0.642 45 G HN 0.580 nan 8.290 nan 0.000 0.536 46 K N 0.088 120.519 120.400 0.052 0.000 2.095 46 K HA 0.632 5.423 4.320 0.785 0.000 0.252 46 K C 0.352 177.069 176.600 0.195 0.000 0.977 46 K CA -0.777 55.557 56.287 0.080 0.000 0.900 46 K CB 1.952 34.426 32.500 -0.042 0.000 1.060 46 K HN 0.087 nan 8.250 nan 0.000 0.449 47 V N 1.786 121.777 119.914 0.128 0.000 2.408 47 V HA 0.300 4.891 4.120 0.785 0.000 0.267 47 V C 0.807 176.777 176.094 -0.206 0.000 1.047 47 V CA -0.415 61.863 62.300 -0.036 0.000 0.937 47 V CB 0.840 32.645 31.823 -0.029 0.000 0.999 47 V HN 0.841 nan 8.190 nan 0.000 0.472 48 G N 3.374 111.629 108.800 -0.908 0.000 2.509 48 G HA2 0.671 5.102 3.960 0.785 0.000 0.328 48 G HA3 0.671 5.102 3.960 0.785 0.000 0.328 48 G C -0.621 173.503 174.900 -1.295 0.000 1.194 48 G CA -0.436 43.743 45.100 -1.535 0.000 0.967 48 G HN 0.567 nan 8.290 nan 0.000 0.488 49 T N 0.020 114.127 114.554 -0.746 0.000 2.879 49 T HA 0.624 5.445 4.350 0.785 0.000 0.290 49 T C -0.266 174.186 174.700 -0.415 0.000 0.993 49 T CA -0.150 61.662 62.100 -0.480 0.000 0.975 49 T CB 1.645 70.289 68.868 -0.373 0.000 0.981 49 T HN 0.890 nan 8.240 nan 0.000 0.439 50 A N 3.318 125.781 122.820 -0.596 0.000 2.271 50 A HA 0.669 5.461 4.320 0.785 0.000 0.317 50 A C -0.612 176.626 177.584 -0.578 0.000 1.245 50 A CA -0.685 50.964 52.037 -0.648 0.000 0.857 50 A CB 0.444 18.748 19.000 -1.161 0.000 1.175 50 A HN 0.879 nan 8.150 nan 0.000 0.512 51 H N 2.315 121.279 119.070 -0.177 0.000 2.481 51 H HA 0.495 5.521 4.556 0.784 0.000 0.333 51 H C -1.171 174.127 175.328 -0.051 0.000 1.066 51 H CA -0.199 55.793 56.048 -0.092 0.000 1.209 51 H CB 1.568 31.287 29.762 -0.071 0.000 1.445 51 H HN 0.520 nan 8.280 nan 0.000 0.488 52 I N 4.812 125.438 120.570 0.094 0.000 2.406 52 I HA 0.171 4.812 4.170 0.785 0.000 0.290 52 I C -0.243 175.930 176.117 0.094 0.000 0.999 52 I CA -0.494 60.878 61.300 0.120 0.000 1.124 52 I CB 2.010 40.105 38.000 0.159 0.000 1.289 52 I HN 0.403 nan 8.210 nan 0.000 0.441 53 I N 7.250 127.855 120.570 0.058 0.000 2.499 53 I HA 0.409 5.050 4.170 0.785 0.000 0.288 53 I C -2.149 173.896 176.117 -0.120 0.000 1.048 53 I CA -0.815 60.453 61.300 -0.053 0.000 1.062 53 I CB 1.644 39.594 38.000 -0.083 0.000 1.238 53 I HN 0.592 nan 8.210 nan 0.000 0.426 54 Y N 8.046 127.992 120.300 -0.591 0.000 2.334 54 Y HA 0.475 5.495 4.550 0.784 0.000 0.336 54 Y C -0.516 175.114 175.900 -0.450 0.000 0.960 54 Y CA -0.591 57.119 58.100 -0.651 0.000 1.164 54 Y CB 0.855 38.561 38.460 -1.256 0.000 1.155 54 Y HN 0.704 nan 8.280 nan 0.000 0.478 55 N N 3.805 122.018 118.700 -0.812 0.000 2.558 55 N HA 0.051 5.262 4.740 0.785 0.000 0.233 55 N C 0.685 175.590 175.510 -1.009 0.000 1.038 55 N CA 0.403 53.062 53.050 -0.651 0.000 0.934 55 N CB 1.300 39.559 38.487 -0.379 0.000 1.175 55 N HN 0.725 nan 8.380 nan 0.000 0.512 56 S N 2.605 117.792 115.700 -0.855 0.000 2.400 56 S HA -0.104 4.837 4.470 0.785 0.000 0.232 56 S C 1.421 175.853 174.600 -0.280 0.000 1.025 56 S CA 1.439 59.334 58.200 -0.509 0.000 0.993 56 S CB -0.007 63.135 63.200 -0.097 0.000 0.808 56 S HN 0.358 nan 8.310 nan 0.000 0.478 57 V N 0.839 120.606 119.914 -0.246 0.000 2.379 57 V HA 0.117 4.708 4.120 0.785 0.000 0.243 57 V C 2.692 178.690 176.094 -0.160 0.000 1.035 57 V CA 1.613 63.821 62.300 -0.154 0.000 1.035 57 V CB -1.269 30.479 31.823 -0.125 0.000 0.673 57 V HN 0.598 nan 8.190 nan 0.000 0.457 58 G N -1.088 107.590 108.800 -0.204 0.000 2.920 58 G HA2 -0.063 4.368 3.960 0.785 0.000 0.208 58 G HA3 -0.063 4.368 3.960 0.785 0.000 0.208 58 G C 0.666 175.458 174.900 -0.180 0.000 1.159 58 G CA -0.121 44.877 45.100 -0.170 0.000 0.784 58 G HN 0.523 nan 8.290 nan 0.000 0.535 59 K N -0.576 119.673 120.400 -0.251 0.000 3.689 59 K HA -0.218 4.574 4.320 0.785 0.000 0.276 59 K C 0.028 176.561 176.600 -0.111 0.000 0.932 59 K CA 0.566 56.747 56.287 -0.175 0.000 0.758 59 K CB -0.822 31.642 32.500 -0.060 0.000 1.500 59 K HN 0.551 nan 8.250 nan 0.000 0.448 60 R N 1.384 121.761 120.500 -0.205 0.000 2.522 60 R HA 0.363 5.174 4.340 0.785 0.000 0.283 60 R C -1.772 174.547 176.300 0.031 0.000 1.074 60 R CA -0.918 55.148 56.100 -0.056 0.000 0.925 60 R CB 1.031 31.276 30.300 -0.091 0.000 1.205 60 R HN 0.138 nan 8.270 nan 0.000 0.436 61 L N 2.990 124.358 121.223 0.241 0.000 2.287 61 L HA 0.586 5.397 4.340 0.785 0.000 0.287 61 L C -1.288 175.703 176.870 0.201 0.000 1.022 61 L CA 0.257 55.282 54.840 0.309 0.000 0.814 61 L CB 1.869 44.169 42.059 0.401 0.000 1.217 61 L HN 0.629 nan 8.230 nan 0.000 0.420 62 S N 3.262 119.044 115.700 0.136 0.000 2.568 62 S HA 0.981 5.922 4.470 0.785 0.000 0.293 62 S C -0.970 173.695 174.600 0.109 0.000 1.089 62 S CA -0.393 57.868 58.200 0.103 0.000 0.945 62 S CB 1.877 65.101 63.200 0.040 0.000 1.077 62 S HN 0.940 nan 8.310 nan 0.000 0.485 63 A N 1.485 124.362 122.820 0.095 0.000 2.515 63 A HA 0.849 5.640 4.320 0.785 0.000 0.298 63 A C -1.267 176.340 177.584 0.038 0.000 1.059 63 A CA -0.764 51.317 52.037 0.073 0.000 0.698 63 A CB 1.224 20.273 19.000 0.081 0.000 1.289 63 A HN 0.828 nan 8.150 nan 0.000 0.404 64 V N -0.052 119.876 119.914 0.023 0.000 2.709 64 V HA 0.784 5.375 4.120 0.785 0.000 0.308 64 V C -0.606 175.449 176.094 -0.065 0.000 1.062 64 V CA -0.818 61.486 62.300 0.006 0.000 0.901 64 V CB 1.407 33.263 31.823 0.055 0.000 1.003 64 V HN 0.705 nan 8.190 nan 0.000 0.425 65 V N 3.347 123.185 119.914 -0.127 0.000 2.444 65 V HA 0.799 5.390 4.120 0.785 0.000 0.294 65 V C 0.131 176.173 176.094 -0.086 0.000 1.022 65 V CA -0.002 62.164 62.300 -0.223 0.000 0.850 65 V CB 1.725 33.214 31.823 -0.556 0.000 0.992 65 V HN 1.207 nan 8.190 nan 0.000 0.426 66 S N 4.197 119.820 115.700 -0.128 0.000 2.667 66 S HA 0.885 5.826 4.470 0.785 0.000 0.292 66 S C -1.471 172.984 174.600 -0.243 0.000 1.126 66 S CA -0.749 57.429 58.200 -0.038 0.000 0.881 66 S CB 2.133 65.350 63.200 0.029 0.000 1.132 66 S HN 0.396 nan 8.310 nan 0.000 0.492 67 Y N -0.234 120.118 120.300 0.088 0.000 2.576 67 Y HA 0.496 5.518 4.550 0.787 0.000 0.346 67 Y C -2.020 173.897 175.900 0.028 0.000 1.018 67 Y CA -2.082 56.042 58.100 0.041 0.000 1.050 67 Y CB 1.701 40.208 38.460 0.077 0.000 1.280 67 Y HN 0.419 nan 8.280 nan 0.000 0.474 68 P HA -0.178 nan 4.420 nan 0.000 0.217 68 P C 0.691 178.047 177.300 0.093 0.000 1.148 68 P CA 2.107 65.269 63.100 0.103 0.000 0.828 68 P CB 0.067 31.817 31.700 0.083 0.000 0.783 69 N N -1.635 117.131 118.700 0.109 0.000 2.573 69 N HA -0.047 5.164 4.740 0.785 0.000 0.187 69 N C 1.313 176.871 175.510 0.080 0.000 1.107 69 N CA 0.976 54.072 53.050 0.076 0.000 0.918 69 N CB -0.400 38.118 38.487 0.053 0.000 0.966 69 N HN 0.141 nan 8.380 nan 0.000 0.448 70 G N -0.094 108.769 108.800 0.105 0.000 2.238 70 G HA2 -0.232 4.199 3.960 0.785 0.000 0.217 70 G HA3 -0.232 4.199 3.960 0.785 0.000 0.217 70 G C -0.674 174.294 174.900 0.113 0.000 0.996 70 G CA 0.015 45.169 45.100 0.090 0.000 0.632 70 G HN 0.414 nan 8.290 nan 0.000 0.503 71 D N 1.838 122.326 120.400 0.147 0.000 2.487 71 D HA 0.482 5.593 4.640 0.785 0.000 0.243 71 D C 0.737 177.180 176.300 0.238 0.000 1.154 71 D CA 1.430 55.536 54.000 0.177 0.000 0.876 71 D CB 1.205 42.117 40.800 0.187 0.000 1.161 71 D HN 0.770 nan 8.370 nan 0.000 0.478 72 S N 0.369 116.185 115.700 0.195 0.000 2.588 72 S HA 0.853 5.794 4.470 0.785 0.000 0.275 72 S C -0.958 173.755 174.600 0.189 0.000 1.130 72 S CA -1.058 57.254 58.200 0.186 0.000 0.855 72 S CB 2.206 65.472 63.200 0.109 0.000 1.116 72 S HN 0.432 nan 8.310 nan 0.000 0.472 73 A N 1.119 124.044 122.820 0.174 0.000 2.386 73 A HA 0.886 5.678 4.320 0.785 0.000 0.311 73 A C -0.388 177.240 177.584 0.073 0.000 1.068 73 A CA -0.741 51.389 52.037 0.155 0.000 0.743 73 A CB 1.640 20.786 19.000 0.244 0.000 1.258 73 A HN 0.837 nan 8.150 nan 0.000 0.429 74 T N 0.721 115.322 114.554 0.078 0.000 2.893 74 T HA 0.639 5.460 4.350 0.785 0.000 0.293 74 T C -1.342 173.404 174.700 0.077 0.000 1.027 74 T CA -0.435 61.702 62.100 0.061 0.000 0.988 74 T CB 1.586 70.486 68.868 0.052 0.000 1.043 74 T HN 1.226 nan 8.240 nan 0.000 0.461 75 V N 1.656 121.617 119.914 0.079 0.000 2.932 75 V HA 0.841 5.432 4.120 0.785 0.000 0.307 75 V C -1.139 175.023 176.094 0.113 0.000 1.147 75 V CA -0.250 62.112 62.300 0.103 0.000 0.951 75 V CB 2.473 34.365 31.823 0.115 0.000 1.031 75 V HN 0.882 nan 8.190 nan 0.000 0.426 76 S N 3.994 119.772 115.700 0.131 0.000 2.570 76 S HA 0.853 5.795 4.470 0.785 0.000 0.286 76 S C -2.036 172.705 174.600 0.236 0.000 1.099 76 S CA -0.395 57.891 58.200 0.144 0.000 0.913 76 S CB 1.715 64.967 63.200 0.087 0.000 1.085 76 S HN 0.906 nan 8.310 nan 0.000 0.480 77 Y N 1.649 121.997 120.300 0.079 0.000 2.441 77 Y HA 0.400 5.420 4.550 0.784 0.000 0.334 77 Y C -1.559 174.392 175.900 0.085 0.000 1.061 77 Y CA -1.045 57.102 58.100 0.079 0.000 1.032 77 Y CB 1.206 39.722 38.460 0.093 0.000 1.266 77 Y HN 0.521 nan 8.280 nan 0.000 0.441 78 D N 4.658 124.768 120.400 -0.484 0.000 2.317 78 D HA 0.452 5.563 4.640 0.785 0.000 0.252 78 D C -1.016 174.939 176.300 -0.576 0.000 1.174 78 D CA 0.624 54.384 54.000 -0.400 0.000 0.866 78 D CB 1.551 42.182 40.800 -0.282 0.000 1.127 78 D HN 0.414 nan 8.370 nan 0.000 0.467 79 V N 2.203 122.003 119.914 -0.190 0.000 3.023 79 V HA 0.225 4.816 4.120 0.785 0.000 0.294 79 V C -1.939 174.220 176.094 0.109 0.000 1.324 79 V CA -0.860 61.406 62.300 -0.057 0.000 0.979 79 V CB 2.653 34.542 31.823 0.111 0.000 1.093 79 V HN 0.358 nan 8.190 nan 0.000 0.434 80 D N 4.909 125.340 120.400 0.051 0.000 2.454 80 D HA 0.362 5.474 4.640 0.785 0.000 0.225 80 D C 1.040 177.319 176.300 -0.036 0.000 1.081 80 D CA -0.211 53.823 54.000 0.057 0.000 0.864 80 D CB 1.300 42.083 40.800 -0.028 0.000 1.040 80 D HN 0.558 nan 8.370 nan 0.000 0.517 81 L N 2.419 123.610 121.223 -0.053 0.000 2.362 81 L HA -0.105 4.707 4.340 0.785 0.000 0.219 81 L C 1.258 177.902 176.870 -0.376 0.000 1.134 81 L CA 0.508 55.228 54.840 -0.199 0.000 0.807 81 L CB -0.062 41.772 42.059 -0.375 0.000 0.927 81 L HN 0.317 nan 8.230 nan 0.000 0.447 82 D N 0.583 120.610 120.400 -0.622 0.000 2.158 82 D HA -0.193 4.918 4.640 0.785 0.000 0.197 82 D C 1.569 177.292 176.300 -0.962 0.000 0.995 82 D CA 1.316 54.437 54.000 -1.465 0.000 0.846 82 D CB -0.240 39.980 40.800 -0.967 0.000 0.941 82 D HN 0.440 nan 8.370 nan 0.000 0.456 83 N N -0.978 117.465 118.700 -0.427 0.000 2.398 83 N HA 0.033 5.244 4.740 0.785 0.000 0.188 83 N C 0.872 176.334 175.510 -0.080 0.000 1.122 83 N CA -0.174 52.755 53.050 -0.202 0.000 0.866 83 N CB 1.043 39.462 38.487 -0.114 0.000 0.970 83 N HN 0.013 nan 8.380 nan 0.000 0.462 84 V N 0.064 119.935 119.914 -0.072 0.000 3.054 84 V HA 0.184 4.775 4.120 0.785 0.000 0.227 84 V C 0.535 176.694 176.094 0.109 0.000 1.252 84 V CA 0.209 62.529 62.300 0.033 0.000 1.279 84 V CB 0.266 32.115 31.823 0.043 0.000 1.118 84 V HN 0.052 nan 8.190 nan 0.000 0.504 85 L N 2.482 123.796 121.223 0.152 0.000 2.421 85 L HA 0.380 5.191 4.340 0.785 0.000 0.263 85 L C -2.200 174.957 176.870 0.479 0.000 1.122 85 L CA -1.622 53.380 54.840 0.270 0.000 0.804 85 L CB 0.622 42.839 42.059 0.263 0.000 1.150 85 L HN 0.165 nan 8.230 nan 0.000 0.457 86 P HA 0.016 nan 4.420 nan 0.000 0.274 86 P C 0.129 177.555 177.300 0.210 0.000 1.246 86 P CA -0.343 62.941 63.100 0.306 0.000 0.795 86 P CB 0.756 32.563 31.700 0.177 0.000 1.006 87 E N 1.077 121.158 120.200 -0.199 0.000 2.070 87 E HA -0.179 4.642 4.350 0.785 0.000 0.197 87 E C -0.360 175.963 176.600 -0.462 0.000 1.004 87 E CA 1.285 57.182 56.400 -0.837 0.000 0.805 87 E CB -0.131 29.111 29.700 -0.763 0.000 0.744 87 E HN 0.420 nan 8.360 nan 0.000 0.451 88 W N 0.475 121.675 121.300 -0.166 0.000 2.433 88 W HA 0.425 5.531 4.660 0.744 0.000 0.315 88 W C -0.563 175.933 176.519 -0.038 0.000 1.087 88 W CA -0.848 56.433 57.345 -0.107 0.000 1.205 88 W CB 1.598 30.955 29.460 -0.172 0.000 1.288 88 W HN -0.076 nan 8.180 nan 0.000 0.504 89 V N 0.481 120.528 119.914 0.221 0.000 3.160 89 V HA 0.673 5.264 4.120 0.785 0.000 0.310 89 V C -0.521 175.628 176.094 0.091 0.000 1.181 89 V CA -1.834 60.533 62.300 0.113 0.000 1.047 89 V CB 2.029 33.872 31.823 0.033 0.000 1.068 89 V HN 0.555 nan 8.190 nan 0.000 0.441 90 R N 0.482 120.985 120.500 0.006 0.000 2.668 90 R HA 0.829 5.640 4.340 0.785 0.000 0.279 90 R C -0.884 175.285 176.300 -0.218 0.000 0.976 90 R CA -0.537 55.533 56.100 -0.051 0.000 0.978 90 R CB 2.141 32.408 30.300 -0.054 0.000 1.133 90 R HN 0.970 nan 8.270 nan 0.000 0.484 91 V N -1.347 118.426 119.914 -0.235 0.000 2.667 91 V HA 0.995 5.586 4.120 0.785 0.000 0.308 91 V C 0.035 175.938 176.094 -0.319 0.000 1.048 91 V CA -0.453 61.585 62.300 -0.436 0.000 0.928 91 V CB 1.667 33.212 31.823 -0.464 0.000 1.004 91 V HN 0.922 nan 8.190 nan 0.000 0.444 92 G N 2.157 110.419 108.800 -0.896 0.000 2.600 92 G HA2 0.620 5.052 3.960 0.785 0.000 0.293 92 G HA3 0.620 5.052 3.960 0.785 0.000 0.293 92 G C -1.931 172.379 174.900 -0.982 0.000 1.408 92 G CA -1.031 43.550 45.100 -0.864 0.000 0.782 92 G HN 0.865 nan 8.290 nan 0.000 0.482 93 L N 0.660 121.464 121.223 -0.699 0.000 2.365 93 L HA 0.744 5.556 4.340 0.785 0.000 0.273 93 L C -0.037 176.767 176.870 -0.110 0.000 1.000 93 L CA -0.833 53.686 54.840 -0.535 0.000 0.819 93 L CB 2.085 43.581 42.059 -0.938 0.000 1.284 93 L HN 0.529 nan 8.230 nan 0.000 0.418 94 S N 1.497 117.141 115.700 -0.093 0.000 2.542 94 S HA 0.943 5.884 4.470 0.785 0.000 0.293 94 S C -1.052 173.432 174.600 -0.193 0.000 1.089 94 S CA -0.285 57.812 58.200 -0.170 0.000 0.961 94 S CB 1.977 64.952 63.200 -0.375 0.000 1.062 94 S HN 0.756 nan 8.310 nan 0.000 0.483 95 A N 1.835 124.555 122.820 -0.168 0.000 2.606 95 A HA 0.890 5.681 4.320 0.785 0.000 0.293 95 A C -0.796 176.728 177.584 -0.100 0.000 1.082 95 A CA -0.481 51.484 52.037 -0.121 0.000 0.685 95 A CB 1.391 20.329 19.000 -0.103 0.000 1.284 95 A HN 1.477 nan 8.150 nan 0.000 0.408 96 S N -0.543 115.119 115.700 -0.063 0.000 2.607 96 S HA 0.915 5.856 4.470 0.785 0.000 0.273 96 S C -0.440 174.144 174.600 -0.027 0.000 1.148 96 S CA 0.111 58.279 58.200 -0.053 0.000 0.833 96 S CB 1.502 64.667 63.200 -0.058 0.000 1.130 96 S HN 2.156 nan 8.310 nan 0.000 0.470 97 T N -1.863 112.672 114.554 -0.032 0.000 2.887 97 T HA 0.917 5.738 4.350 0.785 0.000 0.292 97 T C 0.396 175.066 174.700 -0.050 0.000 1.087 97 T CA -0.217 61.867 62.100 -0.026 0.000 1.009 97 T CB 1.275 70.133 68.868 -0.017 0.000 1.203 97 T HN 1.287 nan 8.240 nan 0.000 0.518 98 G N -0.195 108.563 108.800 -0.071 0.000 3.382 98 G HA2 0.458 4.889 3.960 0.785 0.000 0.183 98 G HA3 0.458 4.889 3.960 0.785 0.000 0.183 98 G C 0.174 174.995 174.900 -0.132 0.000 1.246 98 G CA -0.387 44.655 45.100 -0.097 0.000 0.828 98 G HN 0.669 nan 8.290 nan 0.000 0.728 99 L N -0.419 120.690 121.223 -0.191 0.000 2.240 99 L HA 0.409 5.220 4.340 0.785 0.000 0.211 99 L C 0.156 176.706 176.870 -0.533 0.000 1.106 99 L CA 0.593 55.234 54.840 -0.331 0.000 0.793 99 L CB -0.518 41.328 42.059 -0.355 0.000 0.927 99 L HN 0.337 nan 8.230 nan 0.000 0.446 100 Y N -0.150 120.038 120.300 -0.188 0.000 2.602 100 Y HA 0.548 5.568 4.550 0.785 0.000 0.330 100 Y C 0.258 176.101 175.900 -0.095 0.000 1.114 100 Y CA -1.056 56.969 58.100 -0.124 0.000 1.182 100 Y CB 1.055 39.429 38.460 -0.143 0.000 1.305 100 Y HN -0.143 nan 8.280 nan 0.000 0.502 101 K N 0.326 120.808 120.400 0.137 0.000 2.533 101 K HA 0.659 5.450 4.320 0.785 0.000 0.284 101 K C -1.857 174.797 176.600 0.089 0.000 1.025 101 K CA -0.917 55.411 56.287 0.070 0.000 0.900 101 K CB 3.137 35.651 32.500 0.024 0.000 1.519 101 K HN 0.824 nan 8.250 nan 0.000 0.432 102 E N -0.367 119.875 120.200 0.070 0.000 2.388 102 E HA 0.155 4.976 4.350 0.785 0.000 0.281 102 E C -1.194 175.447 176.600 0.069 0.000 1.046 102 E CA -0.883 55.566 56.400 0.082 0.000 0.825 102 E CB 1.271 31.035 29.700 0.107 0.000 1.243 102 E HN 0.685 nan 8.360 nan 0.000 0.438 103 T N 0.652 115.253 114.554 0.079 0.000 2.916 103 T HA 0.221 5.042 4.350 0.785 0.000 0.303 103 T C 0.025 174.785 174.700 0.100 0.000 1.025 103 T CA -0.516 61.629 62.100 0.076 0.000 1.142 103 T CB 0.192 69.111 68.868 0.085 0.000 0.947 103 T HN 0.443 nan 8.240 nan 0.000 0.544 104 N N 2.882 121.622 118.700 0.067 0.000 2.914 104 N HA 0.197 5.408 4.740 0.785 0.000 0.304 104 N C -0.750 174.791 175.510 0.052 0.000 1.727 104 N CA -0.322 52.766 53.050 0.063 0.000 0.986 104 N CB 1.105 39.592 38.487 0.001 0.000 1.297 104 N HN 0.661 nan 8.380 nan 0.000 0.490 105 T N 1.370 115.995 114.554 0.118 0.000 2.780 105 T HA 0.358 5.179 4.350 0.785 0.000 0.294 105 T C 0.662 175.451 174.700 0.149 0.000 0.949 105 T CA -0.247 61.907 62.100 0.090 0.000 1.074 105 T CB 1.259 70.194 68.868 0.112 0.000 0.910 105 T HN 0.054 nan 8.240 nan 0.000 0.501 106 I N 4.661 125.251 120.570 0.033 0.000 2.321 106 I HA 0.209 4.850 4.170 0.785 0.000 0.291 106 I C 0.528 176.760 176.117 0.193 0.000 0.998 106 I CA -0.628 60.735 61.300 0.105 0.000 1.227 106 I CB 1.233 39.163 38.000 -0.115 0.000 1.368 106 I HN 0.549 nan 8.210 nan 0.000 0.466 107 L N 4.679 126.114 121.223 0.353 0.000 2.463 107 L HA 0.119 4.930 4.340 0.785 0.000 0.219 107 L C 0.799 178.008 176.870 0.565 0.000 1.088 107 L CA 0.657 55.733 54.840 0.394 0.000 0.849 107 L CB -0.190 42.017 42.059 0.248 0.000 1.012 107 L HN 0.798 nan 8.230 nan 0.000 0.468 108 S N -2.885 113.193 115.700 0.630 0.000 2.567 108 S HA 0.538 5.480 4.470 0.785 0.000 0.270 108 S C -2.069 173.008 174.600 0.795 0.000 1.152 108 S CA -0.794 57.765 58.200 0.599 0.000 0.835 108 S CB 1.526 64.929 63.200 0.338 0.000 1.115 108 S HN 0.084 nan 8.310 nan 0.000 0.459 109 W N 2.449 124.080 121.300 0.551 0.000 3.544 109 W HA 0.661 5.818 4.660 0.827 0.000 0.326 109 W C -1.332 175.474 176.519 0.477 0.000 1.137 109 W CA -0.149 57.541 57.345 0.574 0.000 1.252 109 W CB 1.445 31.326 29.460 0.701 0.000 1.302 109 W HN 1.294 nan 8.180 nan 0.000 0.467 110 S N 4.769 120.569 115.700 0.166 0.000 2.568 110 S HA 0.897 5.839 4.470 0.785 0.000 0.293 110 S C -1.616 172.693 174.600 -0.485 0.000 1.089 110 S CA -0.606 57.420 58.200 -0.290 0.000 0.945 110 S CB 2.676 65.827 63.200 -0.082 0.000 1.077 110 S HN 0.693 nan 8.310 nan 0.000 0.485 111 F N 0.601 119.848 119.950 -1.171 0.000 2.608 111 F HA 0.674 5.659 4.527 0.762 0.000 0.309 111 F C -1.304 174.100 175.800 -0.660 0.000 1.103 111 F CA -0.036 57.385 58.000 -0.965 0.000 0.954 111 F CB 2.151 40.237 39.000 -1.522 0.000 1.267 111 F HN 0.753 nan 8.300 nan 0.000 0.444 112 T N 3.550 117.465 114.554 -1.066 0.000 2.928 112 T HA 0.525 5.347 4.350 0.785 0.000 0.296 112 T C -1.341 172.857 174.700 -0.836 0.000 1.000 112 T CA -0.743 60.962 62.100 -0.658 0.000 0.989 112 T CB 1.532 70.244 68.868 -0.260 0.000 1.005 112 T HN 0.611 nan 8.240 nan 0.000 0.442 113 S N 2.657 118.074 115.700 -0.472 0.000 2.526 113 S HA 0.723 5.664 4.470 0.785 0.000 0.293 113 S C -1.395 173.193 174.600 -0.019 0.000 1.092 113 S CA -0.812 57.303 58.200 -0.141 0.000 0.980 113 S CB 0.732 64.025 63.200 0.154 0.000 1.048 113 S HN 0.584 nan 8.310 nan 0.000 0.483 114 K N 3.480 123.895 120.400 0.026 0.000 2.482 114 K HA 0.466 5.258 4.320 0.785 0.000 0.251 114 K C -1.434 175.181 176.600 0.025 0.000 0.936 114 K CA -0.568 55.725 56.287 0.010 0.000 0.791 114 K CB 1.866 34.353 32.500 -0.021 0.000 1.213 114 K HN 0.540 nan 8.250 nan 0.000 0.428 115 L N 3.878 125.096 121.223 -0.008 0.000 2.276 115 L HA 0.385 5.196 4.340 0.785 0.000 0.286 115 L C -0.380 176.472 176.870 -0.030 0.000 1.024 115 L CA -0.658 54.160 54.840 -0.037 0.000 0.826 115 L CB 0.934 42.908 42.059 -0.142 0.000 1.211 115 L HN 0.377 nan 8.230 nan 0.000 0.422 116 K N 2.135 122.526 120.400 -0.015 0.000 2.240 116 K HA 0.374 5.165 4.320 0.785 0.000 0.271 116 K C 0.036 176.630 176.600 -0.010 0.000 1.018 116 K CA -0.384 55.895 56.287 -0.014 0.000 0.874 116 K CB 2.558 35.048 32.500 -0.016 0.000 1.098 116 K HN 0.436 nan 8.250 nan 0.000 0.458 117 S N 1.970 117.665 115.700 -0.009 0.000 2.339 117 S HA 0.013 4.954 4.470 0.785 0.000 0.189 117 S C 1.060 175.659 174.600 -0.002 0.000 0.966 117 S CA 0.602 58.801 58.200 -0.002 0.000 0.925 117 S CB 0.162 63.363 63.200 0.001 0.000 0.890 117 S HN 0.913 nan 8.310 nan 0.000 0.539 118 N N -1.140 117.559 118.700 -0.002 0.000 2.011 118 N HA 0.122 5.333 4.740 0.785 0.000 0.254 118 N C 0.047 175.556 175.510 -0.003 0.000 1.205 118 N CA -0.003 53.045 53.050 -0.003 0.000 0.783 118 N CB 0.042 38.529 38.487 -0.001 0.000 1.472 118 N HN 0.194 nan 8.380 nan 0.000 0.524 124 N N 0.881 119.584 118.700 0.004 0.000 2.456 124 N HA 0.747 5.958 4.740 0.785 0.000 0.288 124 N C -0.586 174.941 175.510 0.029 0.000 1.059 124 N CA -0.745 52.322 53.050 0.028 0.000 0.946 124 N CB 1.595 40.103 38.487 0.036 0.000 1.150 124 N HN 0.771 nan 8.380 nan 0.000 0.479 125 A N 1.664 124.516 122.820 0.053 0.000 2.539 125 A HA 0.717 5.508 4.320 0.785 0.000 0.296 125 A C -1.692 175.950 177.584 0.097 0.000 1.073 125 A CA -0.519 51.549 52.037 0.051 0.000 0.700 125 A CB 1.533 20.543 19.000 0.017 0.000 1.296 125 A HN 0.551 nan 8.150 nan 0.000 0.405 126 L N 1.095 122.381 121.223 0.106 0.000 2.436 126 L HA 0.805 5.616 4.340 0.785 0.000 0.268 126 L C -1.147 175.773 176.870 0.082 0.000 0.974 126 L CA -0.107 54.827 54.840 0.158 0.000 0.826 126 L CB 2.078 44.306 42.059 0.281 0.000 1.291 126 L HN 0.977 nan 8.230 nan 0.000 0.406 127 H N 3.979 123.014 119.070 -0.058 0.000 2.771 127 H HA 0.751 5.787 4.556 0.800 0.000 0.361 127 H C -1.766 173.445 175.328 -0.196 0.000 1.108 127 H CA -0.652 55.267 56.048 -0.214 0.000 1.201 127 H CB 1.459 31.105 29.762 -0.194 0.000 1.681 127 H HN 0.523 nan 8.280 nan 0.000 0.534 128 F N 2.864 122.188 119.950 -1.044 0.000 2.599 128 F HA 0.619 5.611 4.527 0.774 0.000 0.311 128 F C -1.517 173.536 175.800 -1.246 0.000 1.076 128 F CA -1.401 55.900 58.000 -1.164 0.000 0.937 128 F CB 1.712 39.977 39.000 -1.226 0.000 1.282 128 F HN 0.592 nan 8.300 nan 0.000 0.460 129 M N 3.300 122.457 119.600 -0.739 0.000 2.326 129 M HA 0.626 5.577 4.480 0.785 0.000 0.292 129 M C -2.425 173.562 176.300 -0.522 0.000 1.081 129 M CA -0.366 54.658 55.300 -0.460 0.000 0.919 129 M CB 1.881 34.368 32.600 -0.189 0.000 1.634 129 M HN 0.687 nan 8.290 nan 0.000 0.451 130 F N 3.993 123.904 119.950 -0.064 0.000 2.434 130 F HA 0.425 5.411 4.527 0.765 0.000 0.355 130 F C 0.688 176.355 175.800 -0.223 0.000 1.115 130 F CA -0.653 57.191 58.000 -0.260 0.000 1.010 130 F CB 1.086 39.791 39.000 -0.492 0.000 1.234 130 F HN 0.624 nan 8.300 nan 0.000 0.439 131 N N 1.568 120.243 118.700 -0.041 0.000 2.322 131 N HA 0.017 5.229 4.740 0.785 0.000 0.181 131 N C -0.091 175.409 175.510 -0.016 0.000 1.088 131 N CA 0.305 53.363 53.050 0.013 0.000 0.885 131 N CB 0.553 39.062 38.487 0.038 0.000 1.013 131 N HN 0.559 nan 8.380 nan 0.000 0.472 132 Q N -0.443 119.282 119.800 -0.124 0.000 2.359 132 Q HA 0.450 5.261 4.340 0.785 0.000 0.274 132 Q C -1.846 174.033 176.000 -0.203 0.000 1.074 132 Q CA -0.459 55.323 55.803 -0.034 0.000 0.810 132 Q CB 1.444 30.203 28.738 0.035 0.000 1.342 132 Q HN -0.113 nan 8.270 nan 0.000 0.427 133 F N 0.982 121.027 119.950 0.158 0.000 2.482 133 F HA 0.552 5.547 4.527 0.780 0.000 0.331 133 F C 0.054 175.906 175.800 0.087 0.000 1.115 133 F CA -0.660 57.410 58.000 0.117 0.000 0.955 133 F CB 2.209 41.240 39.000 0.052 0.000 1.136 133 F HN 0.390 nan 8.300 nan 0.000 0.452 134 S N 2.172 118.011 115.700 0.230 0.000 2.610 134 S HA 0.182 5.123 4.470 0.785 0.000 0.273 134 S C 1.213 175.890 174.600 0.129 0.000 1.274 134 S CA -1.081 57.207 58.200 0.147 0.000 1.023 134 S CB 1.351 64.618 63.200 0.111 0.000 0.962 134 S HN 0.769 nan 8.310 nan 0.000 0.523 135 K N 0.717 121.171 120.400 0.091 0.000 2.113 135 K HA -0.188 4.603 4.320 0.785 0.000 0.208 135 K C 0.041 176.673 176.600 0.054 0.000 1.047 135 K CA 1.885 58.210 56.287 0.064 0.000 0.928 135 K CB -0.246 32.282 32.500 0.047 0.000 0.716 135 K HN 0.526 nan 8.250 nan 0.000 0.446 136 D N 1.263 121.695 120.400 0.054 0.000 2.483 136 D HA 0.047 5.158 4.640 0.785 0.000 0.281 136 D C -1.206 175.125 176.300 0.052 0.000 1.174 136 D CA -0.490 53.535 54.000 0.041 0.000 0.938 136 D CB 0.791 41.606 40.800 0.025 0.000 1.002 136 D HN 0.018 nan 8.370 nan 0.000 0.501 137 Q N 2.492 122.336 119.800 0.072 0.000 2.472 137 Q HA 0.179 4.990 4.340 0.785 0.000 0.227 137 Q C 0.687 176.723 176.000 0.060 0.000 1.156 137 Q CA 0.075 55.939 55.803 0.101 0.000 0.924 137 Q CB 0.594 29.417 28.738 0.142 0.000 1.354 137 Q HN 0.313 nan 8.270 nan 0.000 0.525 138 K N 1.289 121.699 120.400 0.017 0.000 2.365 138 K HA -0.089 4.703 4.320 0.785 0.000 0.199 138 K C 0.210 176.713 176.600 -0.161 0.000 1.045 138 K CA 1.157 57.400 56.287 -0.074 0.000 0.962 138 K CB 0.451 32.876 32.500 -0.125 0.000 0.759 138 K HN 0.566 nan 8.250 nan 0.000 0.469 139 D N 0.245 120.611 120.400 -0.056 0.000 2.342 139 D HA 0.016 5.128 4.640 0.785 0.000 0.221 139 D C 0.162 176.456 176.300 -0.010 0.000 1.101 139 D CA 0.045 53.972 54.000 -0.121 0.000 0.837 139 D CB -0.070 40.717 40.800 -0.021 0.000 0.938 139 D HN 0.038 nan 8.370 nan 0.000 0.508 140 L N 0.492 121.757 121.223 0.069 0.000 2.346 140 L HA 0.458 5.270 4.340 0.785 0.000 0.276 140 L C -0.109 176.821 176.870 0.100 0.000 1.006 140 L CA -1.131 53.750 54.840 0.069 0.000 0.817 140 L CB 2.403 44.472 42.059 0.017 0.000 1.272 140 L HN -0.215 nan 8.230 nan 0.000 0.421 141 I N 4.304 124.904 120.570 0.050 0.000 2.291 141 I HA 0.204 4.845 4.170 0.785 0.000 0.292 141 I C -0.127 175.986 176.117 -0.007 0.000 1.064 141 I CA -0.139 61.163 61.300 0.002 0.000 1.269 141 I CB 0.516 38.459 38.000 -0.095 0.000 1.418 141 I HN 0.310 nan 8.210 nan 0.000 0.485 142 L N 7.319 128.538 121.223 -0.008 0.000 2.331 142 L HA 0.347 5.159 4.340 0.785 0.000 0.278 142 L C 0.031 176.879 176.870 -0.036 0.000 1.106 142 L CA -0.191 54.631 54.840 -0.030 0.000 0.824 142 L CB 0.437 42.477 42.059 -0.032 0.000 1.142 142 L HN 0.597 nan 8.230 nan 0.000 0.443 143 Q N 1.650 121.422 119.800 -0.047 0.000 2.377 143 Q HA 0.583 5.394 4.340 0.785 0.000 0.271 143 Q C 0.469 176.430 176.000 -0.064 0.000 1.077 143 Q CA -0.140 55.631 55.803 -0.053 0.000 0.820 143 Q CB 2.500 31.207 28.738 -0.052 0.000 1.347 143 Q HN 0.826 nan 8.270 nan 0.000 0.444 144 G N 2.223 110.985 108.800 -0.062 0.000 2.556 144 G HA2 -0.312 4.119 3.960 0.785 0.000 0.283 144 G HA3 -0.312 4.119 3.960 0.785 0.000 0.283 144 G C -0.061 174.804 174.900 -0.058 0.000 1.177 144 G CA 0.357 45.418 45.100 -0.064 0.000 0.978 144 G HN 0.728 nan 8.290 nan 0.000 0.554 145 D N 2.004 122.367 120.400 -0.062 0.000 2.339 145 D HA 0.458 5.569 4.640 0.785 0.000 0.217 145 D C 1.379 177.643 176.300 -0.060 0.000 1.050 145 D CA 0.894 54.861 54.000 -0.055 0.000 0.856 145 D CB -0.124 40.645 40.800 -0.052 0.000 0.922 145 D HN 0.858 nan 8.370 nan 0.000 0.518 146 A N 1.000 123.777 122.820 -0.072 0.000 2.477 146 A HA 0.449 5.241 4.320 0.785 0.000 0.246 146 A C 0.820 178.359 177.584 -0.075 0.000 1.078 146 A CA 0.081 52.065 52.037 -0.089 0.000 0.770 146 A CB 0.095 19.033 19.000 -0.104 0.000 1.011 146 A HN 0.169 nan 8.150 nan 0.000 0.494 147 T N -0.816 113.689 114.554 -0.082 0.000 2.864 147 T HA 0.814 5.636 4.350 0.785 0.000 0.299 147 T C -0.306 174.347 174.700 -0.079 0.000 1.166 147 T CA -0.061 62.003 62.100 -0.060 0.000 1.007 147 T CB 1.566 70.412 68.868 -0.036 0.000 1.219 147 T HN 1.234 nan 8.240 nan 0.000 0.506 148 T N -1.813 112.720 114.554 -0.035 0.000 2.924 148 T HA 0.832 5.654 4.350 0.785 0.000 0.291 148 T C 0.779 175.508 174.700 0.047 0.000 1.045 148 T CA -0.077 62.021 62.100 -0.003 0.000 1.015 148 T CB 1.014 69.919 68.868 0.062 0.000 1.103 148 T HN 2.239 nan 8.240 nan 0.000 0.496 149 G N 0.964 109.821 108.800 0.094 0.000 2.642 149 G HA2 -0.196 4.235 3.960 0.785 0.000 0.231 149 G HA3 -0.196 4.235 3.960 0.785 0.000 0.231 149 G C 0.383 175.324 174.900 0.068 0.000 1.338 149 G CA -0.078 45.083 45.100 0.101 0.000 0.883 149 G HN 1.255 nan 8.290 nan 0.000 0.570 150 T N 0.750 115.341 114.554 0.061 0.000 3.272 150 T HA 0.266 5.087 4.350 0.785 0.000 0.250 150 T C 1.340 176.084 174.700 0.074 0.000 1.082 150 T CA 1.345 63.486 62.100 0.068 0.000 0.968 150 T CB -0.269 68.629 68.868 0.050 0.000 1.015 150 T HN 0.729 nan 8.240 nan 0.000 0.563 151 D N 0.507 120.955 120.400 0.079 0.000 2.340 151 D HA 0.279 5.390 4.640 0.785 0.000 0.220 151 D C 1.646 178.017 176.300 0.117 0.000 1.039 151 D CA 0.334 54.385 54.000 0.084 0.000 0.866 151 D CB -0.409 40.435 40.800 0.074 0.000 0.913 151 D HN 0.282 nan 8.370 nan 0.000 0.523 152 G N -0.274 108.614 108.800 0.146 0.000 2.179 152 G HA2 -0.284 4.147 3.960 0.785 0.000 0.260 152 G HA3 -0.284 4.147 3.960 0.785 0.000 0.260 152 G C -0.070 175.041 174.900 0.352 0.000 0.977 152 G CA -0.076 45.151 45.100 0.211 0.000 0.641 152 G HN 0.370 nan 8.290 nan 0.000 0.533 153 N N -0.340 118.513 118.700 0.256 0.000 2.472 153 N HA 0.644 5.855 4.740 0.785 0.000 0.289 153 N C -0.377 175.100 175.510 -0.055 0.000 1.156 153 N CA -0.660 52.511 53.050 0.202 0.000 0.940 153 N CB 1.828 40.381 38.487 0.110 0.000 1.200 153 N HN 0.364 nan 8.380 nan 0.000 0.511 154 L N 0.782 121.701 121.223 -0.507 0.000 2.264 154 L HA 0.367 5.178 4.340 0.785 0.000 0.289 154 L C -0.397 176.282 176.870 -0.318 0.000 1.044 154 L CA -0.036 54.404 54.840 -0.665 0.000 0.807 154 L CB 0.570 41.798 42.059 -1.385 0.000 1.192 154 L HN 0.293 nan 8.230 nan 0.000 0.425 155 E N 5.976 126.060 120.200 -0.193 0.000 2.063 155 E HA 0.186 5.007 4.350 0.785 0.000 0.265 155 E C 0.767 177.294 176.600 -0.121 0.000 0.919 155 E CA -0.129 56.205 56.400 -0.109 0.000 0.756 155 E CB 1.490 31.155 29.700 -0.057 0.000 1.120 155 E HN 0.808 nan 8.360 nan 0.000 0.414 156 L N 1.375 122.520 121.223 -0.130 0.000 2.141 156 L HA -0.100 4.712 4.340 0.785 0.000 0.209 156 L C 1.321 178.133 176.870 -0.096 0.000 1.094 156 L CA 1.181 55.939 54.840 -0.136 0.000 0.763 156 L CB -0.176 41.789 42.059 -0.158 0.000 0.908 156 L HN 0.387 nan 8.230 nan 0.000 0.437 157 T N -3.352 111.161 114.554 -0.068 0.000 2.930 157 T HA 0.406 5.228 4.350 0.785 0.000 0.290 157 T C 0.027 174.705 174.700 -0.037 0.000 1.052 157 T CA -1.062 61.007 62.100 -0.052 0.000 1.017 157 T CB 1.658 70.502 68.868 -0.040 0.000 1.137 157 T HN -0.102 nan 8.240 nan 0.000 0.511 158 R N 0.854 121.334 120.500 -0.033 0.000 2.502 158 R HA 0.374 5.186 4.340 0.785 0.000 0.292 158 R C -0.817 175.476 176.300 -0.013 0.000 0.998 158 R CA -0.086 56.000 56.100 -0.024 0.000 1.056 158 R CB 0.215 30.500 30.300 -0.025 0.000 0.939 158 R HN 0.509 nan 8.270 nan 0.000 0.411 159 V N 2.023 121.932 119.914 -0.008 0.000 2.531 159 V HA 0.095 4.686 4.120 0.785 0.000 0.301 159 V C 0.353 176.448 176.094 0.002 0.000 1.034 159 V CA -0.563 61.738 62.300 0.003 0.000 0.865 159 V CB 2.110 33.939 31.823 0.011 0.000 0.995 159 V HN 0.695 nan 8.190 nan 0.000 0.424 160 S N 2.907 118.609 115.700 0.004 0.000 4.087 160 S HA 0.175 5.116 4.470 0.785 0.000 0.213 160 S C 1.321 175.926 174.600 0.009 0.000 1.415 160 S CA 0.401 58.604 58.200 0.004 0.000 0.893 160 S CB -0.305 62.896 63.200 0.002 0.000 1.529 160 S HN 0.977 nan 8.310 nan 0.000 0.457 161 S N 2.564 118.270 115.700 0.010 0.000 2.189 161 S HA -0.370 4.571 4.470 0.785 0.000 0.208 161 S C 1.300 175.910 174.600 0.016 0.000 1.231 161 S CA 2.459 60.666 58.200 0.013 0.000 1.820 161 S CB -1.207 61.999 63.200 0.010 0.000 2.535 161 S HN 1.018 nan 8.310 nan 0.000 0.618 162 N N 0.968 119.677 118.700 0.014 0.000 2.449 162 N HA 0.365 5.576 4.740 0.785 0.000 0.191 162 N C 1.002 176.524 175.510 0.019 0.000 1.161 162 N CA 1.078 54.137 53.050 0.015 0.000 0.863 162 N CB 0.179 38.673 38.487 0.012 0.000 0.980 162 N HN 0.827 nan 8.380 nan 0.000 0.458 163 G N -0.576 108.237 108.800 0.021 0.000 2.176 163 G HA2 -0.294 4.137 3.960 0.785 0.000 0.232 163 G HA3 -0.294 4.137 3.960 0.785 0.000 0.232 163 G C 0.014 174.929 174.900 0.026 0.000 0.986 163 G CA 0.147 45.263 45.100 0.026 0.000 0.643 163 G HN 0.818 nan 8.290 nan 0.000 0.522 164 S N 1.767 117.479 115.700 0.019 0.000 2.465 164 S HA 0.666 5.608 4.470 0.785 0.000 0.279 164 S C -1.679 172.931 174.600 0.016 0.000 1.201 164 S CA -0.985 57.227 58.200 0.019 0.000 1.053 164 S CB 2.020 65.228 63.200 0.014 0.000 0.953 164 S HN 0.265 nan 8.310 nan 0.000 0.488 165 P HA 0.107 nan 4.420 nan 0.000 0.269 165 P C -0.785 176.520 177.300 0.007 0.000 1.215 165 P CA -0.228 62.884 63.100 0.020 0.000 0.780 165 P CB 0.436 32.157 31.700 0.034 0.000 0.898 166 Q N 0.878 120.676 119.800 -0.003 0.000 2.274 166 Q HA 0.512 5.323 4.340 0.785 0.000 0.260 166 Q C 0.224 176.210 176.000 -0.023 0.000 0.974 166 Q CA -0.816 54.978 55.803 -0.015 0.000 0.876 166 Q CB 1.452 30.179 28.738 -0.019 0.000 1.297 166 Q HN 0.583 nan 8.270 nan 0.000 0.446 167 G N 0.728 109.506 108.800 -0.037 0.000 2.651 167 G HA2 0.179 4.610 3.960 0.785 0.000 0.260 167 G HA3 0.179 4.610 3.960 0.785 0.000 0.260 167 G C -0.099 174.768 174.900 -0.054 0.000 1.216 167 G CA 0.048 45.115 45.100 -0.056 0.000 0.913 167 G HN 1.017 nan 8.290 nan 0.000 0.535 168 S N -1.894 113.768 115.700 -0.064 0.000 3.367 168 S HA -0.183 4.758 4.470 0.785 0.000 0.375 168 S C 0.325 174.895 174.600 -0.050 0.000 0.962 168 S CA 0.764 58.929 58.200 -0.058 0.000 1.229 168 S CB -1.808 61.358 63.200 -0.058 0.000 0.905 168 S HN 1.223 nan 8.310 nan 0.000 0.482 169 S N -0.341 115.330 115.700 -0.048 0.000 2.501 169 S HA 0.769 5.710 4.470 0.785 0.000 0.301 169 S C -0.512 174.054 174.600 -0.057 0.000 1.096 169 S CA -0.286 57.885 58.200 -0.048 0.000 1.063 169 S CB 1.956 65.131 63.200 -0.041 0.000 1.042 169 S HN 1.108 nan 8.310 nan 0.000 0.494 170 V N 3.704 123.579 119.914 -0.066 0.000 2.760 170 V HA 0.949 5.540 4.120 0.785 0.000 0.309 170 V C -0.096 175.943 176.094 -0.091 0.000 1.077 170 V CA 0.269 62.518 62.300 -0.084 0.000 0.910 170 V CB 1.646 33.413 31.823 -0.093 0.000 1.008 170 V HN 1.120 nan 8.190 nan 0.000 0.424 171 G N 5.570 114.305 108.800 -0.109 0.000 2.742 171 G HA2 0.753 5.184 3.960 0.785 0.000 0.296 171 G HA3 0.753 5.184 3.960 0.785 0.000 0.296 171 G C -1.733 173.091 174.900 -0.126 0.000 1.436 171 G CA -0.862 44.173 45.100 -0.107 0.000 0.928 171 G HN 0.765 nan 8.290 nan 0.000 0.520 172 R N -0.405 120.033 120.500 -0.104 0.000 2.740 172 R HA 0.792 5.603 4.340 0.785 0.000 0.273 172 R C -1.085 175.179 176.300 -0.059 0.000 0.998 172 R CA -0.984 55.078 56.100 -0.064 0.000 0.900 172 R CB 2.679 32.974 30.300 -0.009 0.000 1.223 172 R HN 0.830 nan 8.270 nan 0.000 0.466 173 A N 2.539 125.311 122.820 -0.079 0.000 2.353 173 A HA 0.633 5.424 4.320 0.785 0.000 0.299 173 A C -1.310 176.258 177.584 -0.026 0.000 1.089 173 A CA -0.601 51.393 52.037 -0.071 0.000 0.736 173 A CB 0.794 19.708 19.000 -0.143 0.000 1.195 173 A HN 0.409 nan 8.150 nan 0.000 0.447 174 L N 2.039 123.293 121.223 0.051 0.000 2.334 174 L HA 0.540 5.351 4.340 0.785 0.000 0.276 174 L C -0.096 176.886 176.870 0.187 0.000 1.014 174 L CA -0.411 54.477 54.840 0.079 0.000 0.815 174 L CB 1.253 43.301 42.059 -0.018 0.000 1.268 174 L HN 0.691 nan 8.230 nan 0.000 0.428 175 F N 1.205 121.210 119.950 0.091 0.000 2.572 175 F HA -0.031 4.557 4.527 0.103 0.000 0.370 175 F C 1.098 176.879 175.800 -0.032 0.000 1.103 175 F CA 0.225 58.147 58.000 -0.129 0.000 1.286 175 F CB 0.395 39.073 39.000 -0.536 0.000 1.105 175 F HN 0.488 nan 8.300 nan 0.000 0.583 176 Y N 4.471 124.229 120.300 -0.903 0.000 2.181 176 Y HA 0.021 5.006 4.550 0.724 0.000 0.288 176 Y C 1.292 176.934 175.900 -0.430 0.000 1.146 176 Y CA 1.343 59.106 58.100 -0.563 0.000 1.164 176 Y CB -0.500 37.635 38.460 -0.543 0.000 0.982 176 Y HN 0.581 nan 8.280 nan 0.000 0.515 177 A N 1.271 123.862 122.820 -0.382 0.000 2.388 177 A HA 0.357 5.148 4.320 0.785 0.000 0.257 177 A C -2.412 175.255 177.584 0.139 0.000 1.095 177 A CA -1.442 50.600 52.037 0.008 0.000 0.791 177 A CB -0.442 18.688 19.000 0.218 0.000 1.029 177 A HN 0.159 nan 8.150 nan 0.000 0.489 178 P HA 0.303 nan 4.420 nan 0.000 0.270 178 P C -0.838 176.761 177.300 0.498 0.000 1.223 178 P CA -0.118 63.134 63.100 0.253 0.000 0.785 178 P CB 0.658 32.434 31.700 0.127 0.000 0.923 179 V N 1.982 122.184 119.914 0.480 0.000 2.444 179 V HA 0.181 4.772 4.120 0.785 0.000 0.294 179 V C -0.040 176.099 176.094 0.075 0.000 1.022 179 V CA -0.489 62.015 62.300 0.340 0.000 0.850 179 V CB 1.048 33.009 31.823 0.230 0.000 0.992 179 V HN 0.583 nan 8.190 nan 0.000 0.426 180 H N 4.065 122.856 119.070 -0.466 0.000 3.109 180 H HA 0.243 5.266 4.556 0.778 0.000 0.266 180 H C 0.799 175.871 175.328 -0.426 0.000 1.334 180 H CA -0.402 54.980 56.048 -1.111 0.000 1.456 180 H CB 0.884 29.824 29.762 -1.370 0.000 1.587 180 H HN 0.675 nan 8.280 nan 0.000 0.500 181 I N 5.969 126.477 120.570 -0.103 0.000 2.703 181 I HA 0.014 4.656 4.170 0.785 0.000 0.259 181 I C -0.085 176.174 176.117 0.237 0.000 1.151 181 I CA 0.315 61.684 61.300 0.115 0.000 1.470 181 I CB 0.191 38.278 38.000 0.144 0.000 1.112 181 I HN 0.543 nan 8.210 nan 0.000 0.437 182 W N -0.244 121.041 121.300 -0.024 0.000 3.075 182 W HA 0.630 5.764 4.660 0.789 0.000 0.334 182 W C -1.188 175.246 176.519 -0.141 0.000 1.243 182 W CA -0.741 56.580 57.345 -0.041 0.000 1.170 182 W CB 0.732 30.224 29.460 0.054 0.000 1.452 182 W HN -0.258 nan 8.180 nan 0.000 0.572 183 E N 0.582 120.821 120.200 0.066 0.000 2.343 183 E HA 0.232 5.053 4.350 0.785 0.000 0.278 183 E C 0.366 177.127 176.600 0.268 0.000 0.910 183 E CA -0.422 55.906 56.400 -0.121 0.000 0.757 183 E CB 3.002 32.520 29.700 -0.303 0.000 1.218 183 E HN 0.446 nan 8.360 nan 0.000 0.435 184 S N 1.126 116.983 115.700 0.262 0.000 2.408 184 S HA -0.253 4.688 4.470 0.785 0.000 0.241 184 S C 1.521 176.232 174.600 0.184 0.000 1.080 184 S CA 2.371 60.752 58.200 0.302 0.000 1.109 184 S CB -0.147 63.163 63.200 0.184 0.000 0.966 184 S HN 0.565 nan 8.310 nan 0.000 0.449 185 S N 0.055 115.821 115.700 0.109 0.000 2.535 185 S HA 0.488 5.429 4.470 0.785 0.000 0.214 185 S C 0.441 175.068 174.600 0.046 0.000 0.980 185 S CA 0.180 58.419 58.200 0.064 0.000 0.907 185 S CB -0.013 63.212 63.200 0.043 0.000 0.790 185 S HN 0.467 nan 8.310 nan 0.000 0.510 186 A N 1.444 124.297 122.820 0.056 0.000 2.396 186 A HA 0.519 5.310 4.320 0.785 0.000 0.279 186 A C 1.232 178.847 177.584 0.050 0.000 1.165 186 A CA -0.104 51.955 52.037 0.037 0.000 0.824 186 A CB 0.483 19.506 19.000 0.038 0.000 1.100 186 A HN 0.687 nan 8.150 nan 0.000 0.516 187 V N 3.800 123.729 119.914 0.025 0.000 2.548 187 V HA 0.039 4.631 4.120 0.785 0.000 0.249 187 V C 0.464 176.563 176.094 0.008 0.000 1.055 187 V CA 1.835 64.144 62.300 0.015 0.000 1.065 187 V CB -0.169 31.656 31.823 0.003 0.000 0.681 187 V HN 0.556 nan 8.190 nan 0.000 0.462 188 V N 0.724 120.644 119.914 0.010 0.000 2.577 188 V HA 0.826 5.417 4.120 0.785 0.000 0.303 188 V C -0.061 176.059 176.094 0.042 0.000 1.042 188 V CA 0.013 62.314 62.300 0.003 0.000 0.872 188 V CB 1.160 32.968 31.823 -0.024 0.000 0.998 188 V HN 0.338 nan 8.190 nan 0.000 0.423 189 A N 3.138 126.014 122.820 0.094 0.000 3.258 189 A HA 0.683 5.474 4.320 0.785 0.000 0.318 189 A C 0.292 178.044 177.584 0.281 0.000 0.990 189 A CA -0.177 51.974 52.037 0.191 0.000 0.885 189 A CB 0.343 19.516 19.000 0.288 0.000 1.090 189 A HN 0.931 nan 8.150 nan 0.000 0.479 190 S N 0.390 116.178 115.700 0.147 0.000 2.654 190 S HA 0.926 5.868 4.470 0.785 0.000 0.283 190 S C -0.319 174.397 174.600 0.193 0.000 1.180 190 S CA -0.496 57.751 58.200 0.077 0.000 1.021 190 S CB 1.115 64.260 63.200 -0.092 0.000 1.018 190 S HN 1.312 nan 8.310 nan 0.000 0.532 191 F N -1.275 118.745 119.950 0.116 0.000 2.686 191 F HA 0.843 5.846 4.527 0.793 0.000 0.311 191 F C -1.730 174.027 175.800 -0.071 0.000 1.128 191 F CA -1.186 56.774 58.000 -0.066 0.000 0.946 191 F CB 0.791 39.810 39.000 0.032 0.000 1.336 191 F HN 0.686 nan 8.300 nan 0.000 0.457 192 D N 0.511 120.897 120.400 -0.023 0.000 2.596 192 D HA 0.772 5.883 4.640 0.785 0.000 0.234 192 D C -1.546 174.724 176.300 -0.049 0.000 1.181 192 D CA -0.937 53.062 54.000 -0.001 0.000 0.856 192 D CB 2.125 42.881 40.800 -0.073 0.000 1.498 192 D HN 0.953 nan 8.370 nan 0.000 0.446 193 A N 0.492 123.311 122.820 -0.002 0.000 2.486 193 A HA 0.796 5.587 4.320 0.785 0.000 0.300 193 A C -0.988 176.620 177.584 0.039 0.000 1.048 193 A CA -0.675 51.330 52.037 -0.053 0.000 0.696 193 A CB 1.979 20.644 19.000 -0.559 0.000 1.278 193 A HN 0.479 nan 8.150 nan 0.000 0.405 194 T N 1.847 116.498 114.554 0.163 0.000 2.886 194 T HA 0.723 5.544 4.350 0.785 0.000 0.292 194 T C -0.979 173.966 174.700 0.408 0.000 1.012 194 T CA -0.164 62.009 62.100 0.122 0.000 0.982 194 T CB 0.804 69.726 68.868 0.089 0.000 1.018 194 T HN 1.027 nan 8.240 nan 0.000 0.451 195 F N -0.345 119.698 119.950 0.155 0.000 2.613 195 F HA 0.837 5.835 4.527 0.784 0.000 0.310 195 F C -0.286 175.630 175.800 0.194 0.000 1.085 195 F CA -1.112 57.050 58.000 0.270 0.000 0.945 195 F CB 1.213 40.369 39.000 0.260 0.000 1.298 195 F HN 0.547 nan 8.300 nan 0.000 0.455 196 T N 0.526 115.314 114.554 0.391 0.000 2.885 196 T HA 0.846 5.668 4.350 0.785 0.000 0.285 196 T C -1.059 173.878 174.700 0.395 0.000 1.019 196 T CA -0.604 61.592 62.100 0.160 0.000 1.010 196 T CB 1.756 70.659 68.868 0.059 0.000 1.022 196 T HN 1.045 nan 8.240 nan 0.000 0.466 197 F N 0.106 120.173 119.950 0.194 0.000 2.645 197 F HA 0.783 5.780 4.527 0.783 0.000 0.310 197 F C -1.959 173.964 175.800 0.206 0.000 1.102 197 F CA -1.756 56.389 58.000 0.242 0.000 0.952 197 F CB 1.675 40.877 39.000 0.337 0.000 1.326 197 F HN 0.690 nan 8.300 nan 0.000 0.456 198 L N 3.625 125.078 121.223 0.383 0.000 2.415 198 L HA 0.589 5.400 4.340 0.785 0.000 0.268 198 L C -1.535 175.550 176.870 0.358 0.000 0.984 198 L CA -0.541 54.476 54.840 0.295 0.000 0.853 198 L CB 1.259 43.424 42.059 0.176 0.000 1.215 198 L HN 0.709 nan 8.230 nan 0.000 0.419 199 I N 4.872 125.715 120.570 0.454 0.000 2.312 199 I HA 0.355 4.996 4.170 0.785 0.000 0.290 199 I C -0.288 175.961 176.117 0.221 0.000 1.008 199 I CA -0.257 61.246 61.300 0.339 0.000 1.226 199 I CB 1.451 39.696 38.000 0.407 0.000 1.371 199 I HN 0.452 nan 8.210 nan 0.000 0.468 200 K N 4.229 124.719 120.400 0.151 0.000 2.397 200 K HA 0.603 5.395 4.320 0.785 0.000 0.253 200 K C -1.152 175.497 176.600 0.082 0.000 0.932 200 K CA -0.454 55.892 56.287 0.100 0.000 0.795 200 K CB 1.886 34.435 32.500 0.081 0.000 1.159 200 K HN 0.471 nan 8.250 nan 0.000 0.424 201 S N 4.056 119.793 115.700 0.063 0.000 2.672 201 S HA 0.396 5.338 4.470 0.785 0.000 0.291 201 S C -2.015 172.608 174.600 0.038 0.000 1.145 201 S CA -1.489 56.746 58.200 0.059 0.000 1.013 201 S CB 1.279 64.523 63.200 0.073 0.000 1.017 201 S HN 0.617 nan 8.310 nan 0.000 0.487 202 P HA 0.094 nan 4.420 nan 0.000 0.227 202 P C 0.057 177.372 177.300 0.025 0.000 1.161 202 P CA 0.286 63.400 63.100 0.024 0.000 0.788 202 P CB -0.166 31.548 31.700 0.024 0.000 0.822 203 D N 0.201 120.630 120.400 0.049 0.000 2.123 203 D HA -0.092 5.019 4.640 0.785 0.000 0.230 203 D C 1.696 178.020 176.300 0.039 0.000 1.406 203 D CA 0.784 54.832 54.000 0.080 0.000 0.896 203 D CB 0.058 40.953 40.800 0.159 0.000 1.365 203 D HN -0.024 nan 8.370 nan 0.000 0.543 204 S N -1.309 114.447 115.700 0.094 0.000 2.406 204 S HA -0.013 4.928 4.470 0.785 0.000 0.224 204 S C 0.413 174.812 174.600 -0.335 0.000 1.030 204 S CA 0.708 58.902 58.200 -0.010 0.000 0.958 204 S CB -0.028 63.298 63.200 0.210 0.000 0.811 204 S HN 0.363 nan 8.310 nan 0.000 0.489 205 H N 0.035 119.114 119.070 0.015 0.000 2.930 205 H HA 0.336 5.363 4.556 0.785 0.000 0.371 205 H C -3.046 172.316 175.328 0.056 0.000 1.169 205 H CA -1.887 54.124 56.048 -0.062 0.000 1.157 205 H CB 1.772 31.387 29.762 -0.246 0.000 1.789 205 H HN 0.063 nan 8.280 nan 0.000 0.547 206 P HA 0.372 nan 4.420 nan 0.000 0.275 206 P C -1.009 176.417 177.300 0.210 0.000 1.228 206 P CA -0.229 62.968 63.100 0.161 0.000 0.786 206 P CB 1.343 33.108 31.700 0.108 0.000 0.927 207 A N 1.801 124.718 122.820 0.161 0.000 2.612 207 A HA 0.431 5.222 4.320 0.785 0.000 0.293 207 A C -0.041 177.587 177.584 0.074 0.000 1.075 207 A CA -0.450 51.657 52.037 0.117 0.000 0.680 207 A CB 0.903 19.858 19.000 -0.074 0.000 1.279 207 A HN 0.469 nan 8.150 nan 0.000 0.411 208 D N -0.264 120.170 120.400 0.058 0.000 2.454 208 D HA 0.402 5.513 4.640 0.785 0.000 0.219 208 D C 0.757 177.120 176.300 0.105 0.000 1.081 208 D CA 1.512 55.564 54.000 0.086 0.000 0.867 208 D CB 1.321 42.146 40.800 0.041 0.000 1.054 208 D HN 1.237 nan 8.370 nan 0.000 0.500 209 G N 0.561 109.407 108.800 0.076 0.000 2.369 209 G HA2 0.174 4.605 3.960 0.785 0.000 0.295 209 G HA3 0.174 4.605 3.960 0.785 0.000 0.295 209 G C -1.785 173.116 174.900 0.002 0.000 1.298 209 G CA -0.898 44.245 45.100 0.072 0.000 0.940 209 G HN 0.024 nan 8.290 nan 0.000 0.536 210 I N 0.349 120.896 120.570 -0.038 0.000 2.647 210 I HA 0.710 5.351 4.170 0.785 0.000 0.295 210 I C 0.261 176.327 176.117 -0.086 0.000 1.078 210 I CA -0.991 60.243 61.300 -0.110 0.000 1.048 210 I CB 2.206 40.113 38.000 -0.156 0.000 1.239 210 I HN 1.037 nan 8.210 nan 0.000 0.421 211 A N 4.846 127.597 122.820 -0.116 0.000 2.414 211 A HA 0.698 5.489 4.320 0.785 0.000 0.306 211 A C -1.269 176.289 177.584 -0.044 0.000 1.054 211 A CA -0.426 51.603 52.037 -0.012 0.000 0.724 211 A CB 1.293 20.289 19.000 -0.006 0.000 1.267 211 A HN 0.569 nan 8.150 nan 0.000 0.418 212 F N 3.252 123.193 119.950 -0.014 0.000 2.396 212 F HA 0.683 5.672 4.527 0.771 0.000 0.343 212 F C -0.659 175.239 175.800 0.163 0.000 1.104 212 F CA -1.009 56.987 58.000 -0.008 0.000 1.161 212 F CB 0.493 39.635 39.000 0.237 0.000 1.146 212 F HN 0.559 nan 8.300 nan 0.000 0.522 213 F N 5.276 124.630 119.950 -0.993 0.000 2.626 213 F HA 0.794 5.802 4.527 0.802 0.000 0.311 213 F C -1.982 173.327 175.800 -0.818 0.000 1.088 213 F CA -1.731 55.834 58.000 -0.724 0.000 0.949 213 F CB 1.160 39.909 39.000 -0.419 0.000 1.322 213 F HN 0.273 nan 8.300 nan 0.000 0.461 214 I N 2.737 123.082 120.570 -0.375 0.000 2.466 214 I HA 0.600 5.241 4.170 0.785 0.000 0.289 214 I C -0.781 175.313 176.117 -0.037 0.000 1.026 214 I CA -0.559 60.545 61.300 -0.327 0.000 1.078 214 I CB 2.118 39.960 38.000 -0.264 0.000 1.249 214 I HN 0.902 nan 8.210 nan 0.000 0.429 215 S N 4.025 119.715 115.700 -0.017 0.000 2.685 215 S HA 0.509 5.450 4.470 0.785 0.000 0.282 215 S C -0.788 173.843 174.600 0.052 0.000 1.159 215 S CA -1.134 57.112 58.200 0.077 0.000 0.833 215 S CB 1.536 64.849 63.200 0.188 0.000 1.151 215 S HN 0.651 nan 8.310 nan 0.000 0.485 216 N N 0.285 119.020 118.700 0.058 0.000 2.374 216 N HA 0.045 5.256 4.740 0.785 0.000 0.241 216 N C 0.978 176.509 175.510 0.036 0.000 1.262 216 N CA -0.313 52.771 53.050 0.056 0.000 0.880 216 N CB 0.297 38.811 38.487 0.046 0.000 1.105 216 N HN 0.687 nan 8.380 nan 0.000 0.438 217 I N -0.083 120.507 120.570 0.033 0.000 2.248 217 I HA -0.293 4.348 4.170 0.785 0.000 0.248 217 I C 1.300 177.396 176.117 -0.036 0.000 1.107 217 I CA 1.584 62.884 61.300 -0.000 0.000 1.373 217 I CB -0.315 37.679 38.000 -0.010 0.000 1.055 217 I HN 0.631 nan 8.210 nan 0.000 0.418 218 D N -0.137 120.244 120.400 -0.031 0.000 2.336 218 D HA -0.017 5.095 4.640 0.785 0.000 0.228 218 D C 0.731 177.010 176.300 -0.035 0.000 1.120 218 D CA 0.004 53.976 54.000 -0.047 0.000 0.839 218 D CB -0.177 40.596 40.800 -0.046 0.000 0.932 218 D HN 0.042 nan 8.370 nan 0.000 0.509 219 S N -0.014 115.677 115.700 -0.014 0.000 2.537 219 S HA 0.199 5.140 4.470 0.785 0.000 0.286 219 S C -0.109 174.473 174.600 -0.030 0.000 1.299 219 S CA -0.273 57.921 58.200 -0.010 0.000 1.067 219 S CB 0.569 63.798 63.200 0.048 0.000 0.864 219 S HN 0.236 nan 8.310 nan 0.000 0.494 220 S N 3.619 119.282 115.700 -0.063 0.000 2.600 220 S HA 0.561 5.503 4.470 0.785 0.000 0.300 220 S C -0.236 174.289 174.600 -0.125 0.000 1.087 220 S CA -0.918 57.235 58.200 -0.079 0.000 0.965 220 S CB 0.618 63.777 63.200 -0.067 0.000 1.089 220 S HN 0.732 nan 8.310 nan 0.000 0.496 221 I N 4.074 124.565 120.570 -0.133 0.000 2.742 221 I HA 0.118 4.759 4.170 0.785 0.000 0.287 221 I C -1.985 174.055 176.117 -0.129 0.000 1.186 221 I CA -1.179 60.021 61.300 -0.166 0.000 1.417 221 I CB 0.088 38.003 38.000 -0.142 0.000 1.377 221 I HN 0.432 nan 8.210 nan 0.000 0.556 222 P HA 0.058 nan 4.420 nan 0.000 0.271 222 P C -0.273 176.984 177.300 -0.070 0.000 1.218 222 P CA -0.311 62.735 63.100 -0.091 0.000 0.780 222 P CB 0.690 32.339 31.700 -0.084 0.000 0.901 223 S N 1.565 117.235 115.700 -0.050 0.000 2.549 223 S HA 0.350 5.291 4.470 0.785 0.000 0.286 223 S C 1.131 175.710 174.600 -0.034 0.000 1.314 223 S CA 1.015 59.191 58.200 -0.041 0.000 1.062 223 S CB -1.050 62.131 63.200 -0.032 0.000 0.865 223 S HN 0.896 nan 8.310 nan 0.000 0.498 224 G N 2.883 111.662 108.800 -0.036 0.000 2.298 224 G HA2 -0.216 4.215 3.960 0.785 0.000 0.287 224 G HA3 -0.216 4.215 3.960 0.785 0.000 0.287 224 G C 0.299 175.184 174.900 -0.025 0.000 1.075 224 G CA 0.451 45.534 45.100 -0.028 0.000 0.960 224 G HN 1.401 nan 8.290 nan 0.000 0.502 225 S N -1.639 114.036 115.700 -0.041 0.000 2.846 225 S HA 0.460 5.401 4.470 0.785 0.000 0.249 225 S C 1.027 175.595 174.600 -0.053 0.000 1.028 225 S CA 0.848 59.023 58.200 -0.041 0.000 1.043 225 S CB 0.356 63.512 63.200 -0.074 0.000 0.990 225 S HN 1.590 nan 8.310 nan 0.000 0.564 226 T N -0.818 113.706 114.554 -0.050 0.000 2.652 226 T HA 0.592 5.413 4.350 0.785 0.000 0.319 226 T C 1.389 176.069 174.700 -0.034 0.000 1.029 226 T CA 0.336 62.406 62.100 -0.050 0.000 0.990 226 T CB -0.277 68.560 68.868 -0.051 0.000 1.098 226 T HN 1.484 nan 8.240 nan 0.000 0.520 227 G N 1.588 110.365 108.800 -0.037 0.000 2.574 227 G HA2 -0.384 4.047 3.960 0.785 0.000 0.286 227 G HA3 -0.384 4.047 3.960 0.785 0.000 0.286 227 G C 0.850 175.754 174.900 0.007 0.000 1.212 227 G CA 0.933 46.015 45.100 -0.030 0.000 0.979 227 G HN 1.239 nan 8.290 nan 0.000 0.557 228 R N 0.701 121.222 120.500 0.036 0.000 2.237 228 R HA 0.151 4.963 4.340 0.785 0.000 0.219 228 R C 2.303 178.657 176.300 0.089 0.000 1.080 228 R CA 1.712 57.863 56.100 0.085 0.000 0.995 228 R CB -0.359 30.004 30.300 0.106 0.000 0.875 228 R HN 0.516 nan 8.270 nan 0.000 0.462 229 L N 1.057 122.324 121.223 0.073 0.000 2.554 229 L HA 0.148 4.960 4.340 0.785 0.000 0.226 229 L C 0.804 177.722 176.870 0.080 0.000 1.137 229 L CA 0.145 55.059 54.840 0.123 0.000 0.863 229 L CB -0.300 41.819 42.059 0.099 0.000 0.985 229 L HN 0.209 nan 8.230 nan 0.000 0.451 230 L N 0.321 121.551 121.223 0.012 0.000 4.232 230 L HA -0.295 4.516 4.340 0.785 0.000 0.415 230 L C 1.174 177.942 176.870 -0.170 0.000 1.168 230 L CA 0.338 55.147 54.840 -0.053 0.000 0.966 230 L CB -2.351 39.700 42.059 -0.013 0.000 2.052 230 L HN 0.552 nan 8.230 nan 0.000 0.887 231 G N -1.765 106.930 108.800 -0.175 0.000 2.168 231 G HA2 -0.336 4.096 3.960 0.785 0.000 0.263 231 G HA3 -0.336 4.096 3.960 0.785 0.000 0.263 231 G C 0.482 175.124 174.900 -0.430 0.000 0.977 231 G CA 0.452 45.395 45.100 -0.261 0.000 0.659 231 G HN 0.241 nan 8.290 nan 0.000 0.533 232 L N -1.626 119.310 121.223 -0.477 0.000 2.388 232 L HA 0.565 5.376 4.340 0.785 0.000 0.209 232 L C 0.825 177.130 176.870 -0.941 0.000 1.061 232 L CA 0.759 55.071 54.840 -0.881 0.000 0.834 232 L CB -0.404 40.951 42.059 -1.174 0.000 1.029 232 L HN 0.212 nan 8.230 nan 0.000 0.473 233 F N -0.250 119.617 119.950 -0.138 0.000 2.561 233 F HA 0.443 5.444 4.527 0.789 0.000 0.321 233 F C -1.460 174.295 175.800 -0.075 0.000 1.065 233 F CA -1.808 56.137 58.000 -0.092 0.000 0.934 233 F CB 0.858 39.818 39.000 -0.066 0.000 1.215 233 F HN -0.244 nan 8.300 nan 0.000 0.471 234 P HA 0.020 nan 4.420 nan 0.000 0.227 234 P C -0.756 176.576 177.300 0.054 0.000 1.161 234 P CA 1.080 64.211 63.100 0.052 0.000 0.788 234 P CB 0.249 31.970 31.700 0.035 0.000 0.822 235 D N -2.325 118.123 120.400 0.080 0.000 2.692 235 D HA 0.433 5.544 4.640 0.785 0.000 0.303 235 D C -0.542 175.764 176.300 0.010 0.000 1.278 235 D CA -0.970 53.050 54.000 0.034 0.000 0.852 235 D CB 0.007 40.816 40.800 0.015 0.000 1.375 235 D HN -0.171 nan 8.370 nan 0.000 0.453 236 A N -0.068 122.735 122.820 -0.027 0.000 2.460 236 A HA 0.259 5.050 4.320 0.785 0.000 0.258 236 A C 0.114 177.634 177.584 -0.106 0.000 1.300 236 A CA -0.440 51.554 52.037 -0.072 0.000 0.913 236 A CB -0.929 18.047 19.000 -0.040 0.000 1.031 236 A HN 0.406 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.644 118.700 -0.094 0.000 1.763 237 N HA 0.000 5.211 4.740 0.785 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.091 0.000 0.885 237 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667