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 2ctv_1_A 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N 2.095 122.494 120.400 -0.002 0.000 2.372 2 D HA 0.458 5.098 4.640 0.001 0.000 0.243 2 D C -0.431 175.881 176.300 0.020 0.000 1.121 2 D CA 0.814 54.811 54.000 -0.005 0.000 0.898 2 D CB 0.901 41.672 40.800 -0.048 0.000 1.202 2 D HN 0.232 nan 8.370 nan 0.000 0.428 3 T N 2.678 117.250 114.554 0.031 0.000 2.749 3 T HA 0.419 4.769 4.350 0.001 0.000 0.287 3 T C 0.142 174.876 174.700 0.055 0.000 0.970 3 T CA -0.585 61.547 62.100 0.054 0.000 0.980 3 T CB 0.585 69.484 68.868 0.052 0.000 0.924 3 T HN 0.117 nan 8.240 nan 0.000 0.456 4 I N 3.672 124.293 120.570 0.085 0.000 2.465 4 I HA 0.494 4.665 4.170 0.001 0.000 0.291 4 I C -0.451 175.752 176.117 0.144 0.000 1.014 4 I CA -0.942 60.397 61.300 0.066 0.000 1.093 4 I CB 1.944 39.873 38.000 -0.117 0.000 1.267 4 I HN 0.305 nan 8.210 nan 0.000 0.431 5 V N 4.934 124.919 119.914 0.118 0.000 2.531 5 V HA 0.862 4.983 4.120 0.001 0.000 0.301 5 V C -0.090 176.087 176.094 0.139 0.000 1.034 5 V CA -0.395 61.989 62.300 0.141 0.000 0.865 5 V CB 1.815 33.704 31.823 0.110 0.000 0.995 5 V HN 0.934 nan 8.190 nan 0.000 0.424 6 A N 4.279 127.212 122.820 0.187 0.000 2.572 6 A HA 0.893 5.213 4.320 0.001 0.000 0.295 6 A C -1.483 176.239 177.584 0.229 0.000 1.072 6 A CA -0.566 51.582 52.037 0.185 0.000 0.691 6 A CB 2.222 21.308 19.000 0.143 0.000 1.291 6 A HN 0.591 nan 8.150 nan 0.000 0.404 7 V N 2.442 122.524 119.914 0.279 0.000 2.357 7 V HA 0.386 4.506 4.120 0.001 0.000 0.284 7 V C -0.116 176.080 176.094 0.169 0.000 1.018 7 V CA -0.322 62.126 62.300 0.246 0.000 0.841 7 V CB 1.153 33.169 31.823 0.321 0.000 0.991 7 V HN 0.983 nan 8.190 nan 0.000 0.437 8 E N 5.414 125.671 120.200 0.094 0.000 2.204 8 E HA 0.649 5.000 4.350 0.001 0.000 0.276 8 E C -1.376 175.163 176.600 -0.102 0.000 0.974 8 E CA -0.954 55.460 56.400 0.024 0.000 0.815 8 E CB 1.876 31.608 29.700 0.053 0.000 1.119 8 E HN 0.353 nan 8.360 nan 0.000 0.393 9 L N 3.051 124.162 121.223 -0.187 0.000 2.335 9 L HA 0.231 4.572 4.340 0.001 0.000 0.268 9 L C -0.712 176.098 176.870 -0.100 0.000 1.037 9 L CA -0.327 54.248 54.840 -0.441 0.000 0.895 9 L CB 0.826 42.455 42.059 -0.717 0.000 1.266 9 L HN 0.604 nan 8.230 nan 0.000 0.439 10 D N 0.737 121.079 120.400 -0.097 0.000 2.347 10 D HA 0.137 4.778 4.640 0.001 0.000 0.235 10 D C 1.221 177.570 176.300 0.081 0.000 1.149 10 D CA 0.015 53.962 54.000 -0.089 0.000 0.850 10 D CB 1.405 41.962 40.800 -0.405 0.000 1.061 10 D HN 0.573 nan 8.370 nan 0.000 0.487 11 T N 1.150 115.824 114.554 0.201 0.000 3.067 11 T HA 0.009 4.360 4.350 0.001 0.000 0.257 11 T C 0.613 175.409 174.700 0.160 0.000 1.105 11 T CA 0.242 62.454 62.100 0.187 0.000 1.104 11 T CB -0.116 68.861 68.868 0.181 0.000 0.925 11 T HN 0.345 nan 8.240 nan 0.000 0.498 12 Y N 3.338 123.669 120.300 0.050 0.000 2.331 12 Y HA 0.456 5.006 4.550 0.001 0.000 0.334 12 Y C -2.782 173.160 175.900 0.070 0.000 0.960 12 Y CA -3.025 55.092 58.100 0.030 0.000 1.130 12 Y CB 2.148 40.609 38.460 0.001 0.000 1.164 12 Y HN -0.073 nan 8.280 nan 0.000 0.458 13 P HA 0.130 nan 4.420 nan 0.000 0.273 13 P C -1.331 175.946 177.300 -0.038 0.000 1.428 13 P CA 0.004 63.043 63.100 -0.101 0.000 0.995 13 P CB 0.075 31.645 31.700 -0.216 0.000 1.286 14 N N 1.713 120.498 118.700 0.142 0.000 3.083 14 N HA 0.045 4.786 4.740 0.001 0.000 0.260 14 N C 1.577 177.105 175.510 0.031 0.000 1.163 14 N CA -0.167 52.972 53.050 0.147 0.000 1.060 14 N CB 0.195 38.779 38.487 0.163 0.000 1.345 14 N HN 0.341 nan 8.380 nan 0.000 0.515 15 T N -2.342 112.198 114.554 -0.024 0.000 2.897 15 T HA -0.236 4.114 4.350 0.001 0.000 0.271 15 T C 1.352 176.027 174.700 -0.043 0.000 1.084 15 T CA 1.215 63.275 62.100 -0.067 0.000 1.123 15 T CB -0.114 68.703 68.868 -0.084 0.000 0.865 15 T HN 0.436 nan 8.240 nan 0.000 0.496 16 D N 2.481 122.874 120.400 -0.013 0.000 2.312 16 D HA -0.067 4.573 4.640 0.001 0.000 0.211 16 D C 1.616 177.906 176.300 -0.016 0.000 0.964 16 D CA 0.523 54.517 54.000 -0.011 0.000 0.877 16 D CB -0.475 40.328 40.800 0.005 0.000 0.924 16 D HN 0.772 nan 8.370 nan 0.000 0.515 17 I N -4.693 115.868 120.570 -0.014 0.000 3.877 17 I HA 0.604 4.774 4.170 0.001 0.000 0.332 17 I C 1.114 177.204 176.117 -0.045 0.000 1.525 17 I CA -0.256 61.029 61.300 -0.025 0.000 1.146 17 I CB 0.662 38.655 38.000 -0.012 0.000 1.137 17 I HN 0.010 nan 8.210 nan 0.000 0.424 18 G N 0.549 109.315 108.800 -0.057 0.000 2.175 18 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 18 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 18 G C -0.240 174.583 174.900 -0.129 0.000 0.982 18 G CA 0.009 45.059 45.100 -0.084 0.000 0.641 18 G HN 0.478 nan 8.290 nan 0.000 0.527 19 D N 1.961 122.287 120.400 -0.124 0.000 2.399 19 D HA 0.415 5.056 4.640 0.001 0.000 0.241 19 D C -1.310 174.759 176.300 -0.385 0.000 1.133 19 D CA -0.776 53.072 54.000 -0.254 0.000 0.890 19 D CB 1.086 41.841 40.800 -0.075 0.000 1.201 19 D HN 0.250 nan 8.370 nan 0.000 0.432 20 P HA 0.054 nan 4.420 nan 0.000 0.272 20 P C -0.102 176.761 177.300 -0.728 0.000 1.240 20 P CA -0.362 62.292 63.100 -0.743 0.000 0.791 20 P CB 0.529 31.618 31.700 -1.018 0.000 0.978 21 S N -0.263 115.050 115.700 -0.646 0.000 2.894 21 S HA 0.055 4.525 4.470 0.001 0.000 0.231 21 S C 0.092 174.588 174.600 -0.174 0.000 0.971 21 S CA 0.349 58.355 58.200 -0.323 0.000 1.005 21 S CB -1.497 61.631 63.200 -0.121 0.000 0.799 21 S HN 0.501 nan 8.310 nan 0.000 0.527 22 Y N -3.098 117.211 120.300 0.015 0.000 2.638 22 Y HA 0.638 5.189 4.550 0.001 0.000 0.335 22 Y C -3.492 172.525 175.900 0.195 0.000 1.155 22 Y CA -3.891 54.240 58.100 0.052 0.000 1.046 22 Y CB -0.347 38.142 38.460 0.049 0.000 1.303 22 Y HN -0.257 nan 8.280 nan 0.000 0.460 23 P HA 0.071 nan 4.420 nan 0.000 0.264 23 P C -0.812 176.878 177.300 0.649 0.000 1.179 23 P CA 1.059 64.364 63.100 0.340 0.000 0.763 23 P CB 0.127 31.853 31.700 0.042 0.000 0.806 24 H N 1.121 120.505 119.070 0.524 0.000 3.014 24 H HA 0.547 5.103 4.556 0.001 0.000 0.337 24 H C -0.713 174.800 175.328 0.308 0.000 1.320 24 H CA -1.175 55.149 56.048 0.460 0.000 1.128 24 H CB 0.642 30.592 29.762 0.313 0.000 1.862 24 H HN 0.297 nan 8.280 nan 0.000 0.536 25 I N -0.524 120.183 120.570 0.228 0.000 2.460 25 I HA 0.879 5.049 4.170 0.001 0.000 0.298 25 I C -0.088 176.110 176.117 0.134 0.000 0.989 25 I CA -0.761 60.532 61.300 -0.011 0.000 1.173 25 I CB 2.068 39.976 38.000 -0.153 0.000 1.338 25 I HN 0.772 nan 8.210 nan 0.000 0.456 26 G N 5.270 114.133 108.800 0.105 0.000 2.690 26 G HA2 0.693 4.653 3.960 0.001 0.000 0.291 26 G HA3 0.693 4.653 3.960 0.001 0.000 0.291 26 G C -1.496 173.459 174.900 0.092 0.000 1.403 26 G CA -0.844 44.333 45.100 0.128 0.000 0.864 26 G HN 0.634 nan 8.290 nan 0.000 0.480 27 I N 1.318 121.920 120.570 0.053 0.000 2.355 27 I HA 0.272 4.443 4.170 0.001 0.000 0.288 27 I C -1.122 174.991 176.117 -0.008 0.000 0.999 27 I CA -0.743 60.592 61.300 0.059 0.000 1.163 27 I CB 1.923 39.965 38.000 0.071 0.000 1.316 27 I HN 0.202 nan 8.210 nan 0.000 0.454 28 D N 7.960 128.406 120.400 0.077 0.000 2.349 28 D HA 0.384 5.025 4.640 0.001 0.000 0.232 28 D C -0.323 176.047 176.300 0.118 0.000 1.071 28 D CA -0.193 53.850 54.000 0.073 0.000 0.832 28 D CB 2.076 43.004 40.800 0.214 0.000 1.086 28 D HN 0.156 nan 8.370 nan 0.000 0.504 29 I N 2.581 123.175 120.570 0.041 0.000 2.371 29 I HA 0.123 4.294 4.170 0.001 0.000 0.282 29 I C 0.938 177.096 176.117 0.069 0.000 1.031 29 I CA -0.461 60.896 61.300 0.094 0.000 1.180 29 I CB 0.563 38.628 38.000 0.109 0.000 1.336 29 I HN 0.402 nan 8.210 nan 0.000 0.467 30 K N 1.917 122.412 120.400 0.158 0.000 3.193 30 K HA -0.206 4.114 4.320 0.001 0.000 0.294 30 K C 0.219 176.797 176.600 -0.036 0.000 1.185 30 K CA 0.955 57.339 56.287 0.161 0.000 0.866 30 K CB -0.893 31.661 32.500 0.091 0.000 1.227 30 K HN 0.687 nan 8.250 nan 0.000 0.467 31 S N -0.957 114.513 115.700 -0.384 0.000 2.537 31 S HA 0.308 4.778 4.470 0.001 0.000 0.271 31 S C 0.181 174.055 174.600 -1.210 0.000 1.148 31 S CA -0.329 57.412 58.200 -0.764 0.000 0.868 31 S CB 2.311 65.304 63.200 -0.345 0.000 1.115 31 S HN 0.045 nan 8.310 nan 0.000 0.461 32 V N 3.514 122.648 119.914 -1.300 0.000 2.970 32 V HA 0.221 4.342 4.120 0.001 0.000 0.260 32 V C 0.931 176.849 176.094 -0.292 0.000 1.100 32 V CA 1.139 63.003 62.300 -0.727 0.000 1.122 32 V CB -0.572 31.058 31.823 -0.321 0.000 0.721 32 V HN 0.729 nan 8.190 nan 0.000 0.483 33 R N 1.660 121.990 120.500 -0.285 0.000 2.325 33 R HA 0.255 4.596 4.340 0.001 0.000 0.323 33 R C 0.442 176.651 176.300 -0.152 0.000 1.177 33 R CA -0.059 55.944 56.100 -0.162 0.000 1.018 33 R CB 0.339 30.554 30.300 -0.142 0.000 1.070 33 R HN 0.361 nan 8.270 nan 0.000 0.495 34 S N 2.812 118.453 115.700 -0.099 0.000 2.561 34 S HA -0.037 4.434 4.470 0.001 0.000 0.294 34 S C 1.204 175.710 174.600 -0.157 0.000 1.294 34 S CA -0.167 57.977 58.200 -0.094 0.000 1.055 34 S CB 0.678 63.870 63.200 -0.012 0.000 0.819 34 S HN 0.447 nan 8.310 nan 0.000 0.503 35 K N 1.170 121.405 120.400 -0.276 0.000 2.296 35 K HA 0.134 4.454 4.320 0.001 0.000 0.200 35 K C 0.481 176.867 176.600 -0.356 0.000 1.048 35 K CA 0.912 56.933 56.287 -0.444 0.000 0.966 35 K CB -0.088 31.765 32.500 -1.078 0.000 0.754 35 K HN 0.537 nan 8.250 nan 0.000 0.466 36 K N -0.092 120.172 120.400 -0.227 0.000 2.562 36 K HA 0.199 4.519 4.320 0.001 0.000 0.267 36 K C -1.377 175.233 176.600 0.017 0.000 0.938 36 K CA -0.329 55.922 56.287 -0.060 0.000 0.840 36 K CB 1.634 34.142 32.500 0.014 0.000 1.390 36 K HN 0.020 nan 8.250 nan 0.000 0.428 37 T N -0.497 114.096 114.554 0.065 0.000 2.865 37 T HA 0.936 5.287 4.350 0.001 0.000 0.294 37 T C -1.166 173.632 174.700 0.163 0.000 1.119 37 T CA -0.815 61.363 62.100 0.130 0.000 1.007 37 T CB 1.771 70.701 68.868 0.103 0.000 1.225 37 T HN 0.704 nan 8.240 nan 0.000 0.515 38 A N 0.884 123.843 122.820 0.231 0.000 2.547 38 A HA 0.724 5.044 4.320 0.001 0.000 0.297 38 A C -0.558 177.224 177.584 0.330 0.000 1.056 38 A CA -1.022 51.148 52.037 0.222 0.000 0.688 38 A CB 1.511 20.606 19.000 0.157 0.000 1.282 38 A HN 1.075 nan 8.150 nan 0.000 0.400 39 K N 0.993 121.544 120.400 0.252 0.000 2.448 39 K HA 0.195 4.515 4.320 0.001 0.000 0.278 39 K C -1.021 175.762 176.600 0.304 0.000 1.009 39 K CA 0.175 56.564 56.287 0.171 0.000 0.995 39 K CB 0.420 32.685 32.500 -0.391 0.000 0.917 39 K HN 0.659 nan 8.250 nan 0.000 0.481 40 W N 4.734 126.133 121.300 0.164 0.000 2.538 40 W HA 0.316 4.977 4.660 0.001 0.000 0.322 40 W C -1.320 175.281 176.519 0.137 0.000 1.028 40 W CA -1.192 56.244 57.345 0.151 0.000 1.228 40 W CB 0.552 30.112 29.460 0.167 0.000 1.356 40 W HN 0.591 nan 8.180 nan 0.000 0.452 41 N N 6.349 125.082 118.700 0.055 0.000 2.807 41 N HA 0.052 4.792 4.740 0.001 0.000 0.259 41 N C 0.453 175.727 175.510 -0.394 0.000 1.149 41 N CA -0.298 52.671 53.050 -0.134 0.000 1.042 41 N CB 0.326 38.797 38.487 -0.026 0.000 1.367 41 N HN 0.281 nan 8.380 nan 0.000 0.516 42 M N 1.739 120.845 119.600 -0.824 0.000 2.248 42 M HA 0.004 4.485 4.480 0.001 0.000 0.345 42 M C -0.594 175.372 176.300 -0.557 0.000 1.243 42 M CA 0.704 55.382 55.300 -1.037 0.000 1.090 42 M CB 0.351 32.125 32.600 -1.375 0.000 1.683 42 M HN 0.425 nan 8.290 nan 0.000 0.450 43 Q N 3.953 123.380 119.800 -0.621 0.000 2.381 43 Q HA 0.244 4.584 4.340 0.001 0.000 0.263 43 Q C -0.615 175.219 176.000 -0.277 0.000 1.030 43 Q CA -0.591 54.854 55.803 -0.598 0.000 0.772 43 Q CB 0.971 29.095 28.738 -1.024 0.000 1.232 43 Q HN 0.590 nan 8.270 nan 0.000 0.476 44 N N 1.229 119.828 118.700 -0.168 0.000 2.440 44 N HA -0.013 4.727 4.740 0.001 0.000 0.265 44 N C 0.848 176.340 175.510 -0.029 0.000 1.239 44 N CA 1.811 54.828 53.050 -0.054 0.000 0.909 44 N CB 0.626 39.079 38.487 -0.056 0.000 1.066 44 N HN 0.921 nan 8.380 nan 0.000 0.474 45 G N 2.361 111.184 108.800 0.038 0.000 2.176 45 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 45 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 45 G C -0.161 174.770 174.900 0.053 0.000 0.979 45 G CA 0.146 45.273 45.100 0.045 0.000 0.641 45 G HN 0.583 nan 8.290 nan 0.000 0.530 46 K N 0.382 120.819 120.400 0.061 0.000 2.156 46 K HA 0.665 4.986 4.320 0.001 0.000 0.254 46 K C 0.312 177.051 176.600 0.232 0.000 0.950 46 K CA -0.846 55.498 56.287 0.094 0.000 0.849 46 K CB 2.203 34.691 32.500 -0.019 0.000 1.100 46 K HN 0.101 nan 8.250 nan 0.000 0.434 47 V N 2.021 122.014 119.914 0.132 0.000 2.508 47 V HA 0.307 4.427 4.120 0.001 0.000 0.281 47 V C 0.939 176.930 176.094 -0.172 0.000 1.041 47 V CA -0.138 62.149 62.300 -0.022 0.000 1.016 47 V CB 0.848 32.653 31.823 -0.030 0.000 0.984 47 V HN 0.867 nan 8.190 nan 0.000 0.478 48 G N 3.456 111.761 108.800 -0.826 0.000 2.667 48 G HA2 0.713 4.674 3.960 0.001 0.000 0.310 48 G HA3 0.713 4.674 3.960 0.001 0.000 0.310 48 G C -0.751 173.448 174.900 -1.168 0.000 1.259 48 G CA -0.491 43.824 45.100 -1.308 0.000 1.019 48 G HN 0.579 nan 8.290 nan 0.000 0.496 49 T N -0.201 113.904 114.554 -0.747 0.000 2.921 49 T HA 0.650 5.000 4.350 0.001 0.000 0.297 49 T C -0.410 173.996 174.700 -0.491 0.000 1.013 49 T CA -0.116 61.667 62.100 -0.528 0.000 0.990 49 T CB 1.621 70.250 68.868 -0.399 0.000 1.023 49 T HN 0.952 nan 8.240 nan 0.000 0.447 50 A N 2.973 125.380 122.820 -0.688 0.000 2.342 50 A HA 0.768 5.089 4.320 0.001 0.000 0.323 50 A C -0.929 176.238 177.584 -0.696 0.000 1.125 50 A CA -0.713 50.893 52.037 -0.719 0.000 0.785 50 A CB 0.779 19.108 19.000 -1.119 0.000 1.221 50 A HN 0.868 nan 8.150 nan 0.000 0.463 51 H N 1.567 120.515 119.070 -0.204 0.000 2.547 51 H HA 0.561 5.117 4.556 0.001 0.000 0.342 51 H C -1.352 173.939 175.328 -0.062 0.000 1.048 51 H CA -0.268 55.716 56.048 -0.107 0.000 1.204 51 H CB 1.606 31.324 29.762 -0.074 0.000 1.493 51 H HN 0.514 nan 8.280 nan 0.000 0.511 52 I N 4.785 125.407 120.570 0.086 0.000 2.498 52 I HA 0.334 4.505 4.170 0.001 0.000 0.290 52 I C 0.032 176.223 176.117 0.125 0.000 1.032 52 I CA -0.495 60.876 61.300 0.117 0.000 1.073 52 I CB 1.910 39.973 38.000 0.104 0.000 1.251 52 I HN 0.428 nan 8.210 nan 0.000 0.426 53 I N 2.966 123.570 120.570 0.056 0.000 2.865 53 I HA 0.731 4.902 4.170 0.001 0.000 0.302 53 I C -1.726 174.277 176.117 -0.190 0.000 1.140 53 I CA -1.045 60.192 61.300 -0.105 0.000 1.021 53 I CB 2.537 40.484 38.000 -0.088 0.000 1.233 53 I HN 0.620 nan 8.210 nan 0.000 0.427 54 Y N 3.589 123.521 120.300 -0.614 0.000 2.565 54 Y HA 0.535 5.086 4.550 0.001 0.000 0.330 54 Y C -2.071 173.570 175.900 -0.432 0.000 1.150 54 Y CA -0.697 57.069 58.100 -0.557 0.000 1.055 54 Y CB 1.879 39.825 38.460 -0.856 0.000 1.337 54 Y HN 0.968 nan 8.280 nan 0.000 0.457 55 N N 0.193 118.234 118.700 -1.099 0.000 2.331 55 N HA 0.333 5.073 4.740 0.001 0.000 0.280 55 N C -0.541 174.442 175.510 -0.879 0.000 1.155 55 N CA -0.271 52.373 53.050 -0.676 0.000 0.822 55 N CB 1.816 40.086 38.487 -0.362 0.000 1.619 55 N HN 0.473 nan 8.380 nan 0.000 0.476 56 S N -0.165 115.316 115.700 -0.365 0.000 2.507 56 S HA -0.066 4.404 4.470 0.001 0.000 0.235 56 S C 1.184 175.705 174.600 -0.131 0.000 0.988 56 S CA 0.656 58.773 58.200 -0.138 0.000 0.944 56 S CB -0.426 62.821 63.200 0.077 0.000 0.762 56 S HN 0.378 nan 8.310 nan 0.000 0.526 57 V N 2.411 122.224 119.914 -0.167 0.000 2.331 57 V HA -0.061 4.060 4.120 0.001 0.000 0.242 57 V C 2.209 178.225 176.094 -0.130 0.000 1.034 57 V CA 1.841 64.073 62.300 -0.113 0.000 1.027 57 V CB -0.553 31.207 31.823 -0.104 0.000 0.667 57 V HN 0.437 nan 8.190 nan 0.000 0.457 58 D N -0.206 120.078 120.400 -0.192 0.000 2.277 58 D HA -0.032 4.609 4.640 0.001 0.000 0.208 58 D C 0.667 176.871 176.300 -0.161 0.000 0.962 58 D CA 0.294 54.196 54.000 -0.165 0.000 0.865 58 D CB -0.135 40.561 40.800 -0.173 0.000 0.939 58 D HN 0.354 nan 8.370 nan 0.000 0.510 59 K N 0.478 120.722 120.400 -0.259 0.000 3.257 59 K HA -0.247 4.074 4.320 0.001 0.000 0.270 59 K C 0.054 176.670 176.600 0.026 0.000 0.984 59 K CA 0.336 56.563 56.287 -0.100 0.000 0.739 59 K CB -1.883 30.641 32.500 0.040 0.000 1.351 59 K HN 0.305 nan 8.250 nan 0.000 0.463 60 R N 0.967 121.433 120.500 -0.057 0.000 2.502 60 R HA 0.377 4.718 4.340 0.001 0.000 0.300 60 R C -1.047 175.395 176.300 0.236 0.000 0.984 60 R CA -0.917 55.224 56.100 0.069 0.000 0.882 60 R CB 0.926 31.215 30.300 -0.019 0.000 1.180 60 R HN 0.166 nan 8.270 nan 0.000 0.444 61 L N 3.130 124.560 121.223 0.346 0.000 2.264 61 L HA 0.502 4.843 4.340 0.001 0.000 0.289 61 L C -1.168 175.844 176.870 0.238 0.000 1.044 61 L CA 0.449 55.507 54.840 0.363 0.000 0.807 61 L CB 1.670 43.941 42.059 0.353 0.000 1.192 61 L HN 0.573 nan 8.230 nan 0.000 0.425 62 S N 3.417 119.220 115.700 0.171 0.000 2.542 62 S HA 0.967 5.437 4.470 0.001 0.000 0.293 62 S C -0.925 173.746 174.600 0.119 0.000 1.089 62 S CA -0.397 57.877 58.200 0.125 0.000 0.961 62 S CB 1.853 65.094 63.200 0.067 0.000 1.062 62 S HN 0.941 nan 8.310 nan 0.000 0.483 63 A N 1.719 124.599 122.820 0.101 0.000 2.486 63 A HA 0.834 5.155 4.320 0.001 0.000 0.300 63 A C -1.468 176.142 177.584 0.044 0.000 1.048 63 A CA -0.622 51.461 52.037 0.077 0.000 0.696 63 A CB 1.311 20.358 19.000 0.079 0.000 1.278 63 A HN 0.611 nan 8.150 nan 0.000 0.405 64 V N 1.778 121.713 119.914 0.035 0.000 2.638 64 V HA 0.610 4.730 4.120 0.001 0.000 0.306 64 V C -0.630 175.450 176.094 -0.023 0.000 1.052 64 V CA -0.553 61.769 62.300 0.036 0.000 0.885 64 V CB 1.677 33.553 31.823 0.089 0.000 0.999 64 V HN 0.741 nan 8.190 nan 0.000 0.424 65 V N 3.721 123.599 119.914 -0.060 0.000 2.604 65 V HA 0.848 4.968 4.120 0.001 0.000 0.305 65 V C -0.132 175.946 176.094 -0.026 0.000 1.043 65 V CA -0.295 61.924 62.300 -0.134 0.000 0.888 65 V CB 2.162 33.793 31.823 -0.319 0.000 0.995 65 V HN 1.056 nan 8.190 nan 0.000 0.429 66 S N 3.232 118.879 115.700 -0.089 0.000 2.618 66 S HA 0.857 5.327 4.470 0.001 0.000 0.277 66 S C -1.634 172.859 174.600 -0.178 0.000 1.138 66 S CA -0.869 57.321 58.200 -0.018 0.000 0.844 66 S CB 1.838 65.056 63.200 0.029 0.000 1.127 66 S HN 0.428 nan 8.310 nan 0.000 0.474 67 Y N 0.092 120.437 120.300 0.076 0.000 2.499 67 Y HA 0.578 5.128 4.550 0.001 0.000 0.347 67 Y C -2.670 173.241 175.900 0.019 0.000 0.987 67 Y CA -2.121 55.998 58.100 0.031 0.000 1.044 67 Y CB 1.565 40.059 38.460 0.056 0.000 1.245 67 Y HN 0.464 nan 8.280 nan 0.000 0.461 68 P HA 0.038 nan 4.420 nan 0.000 0.264 68 P C -0.585 176.771 177.300 0.094 0.000 1.183 68 P CA 0.767 63.925 63.100 0.097 0.000 0.763 68 P CB 0.193 31.935 31.700 0.070 0.000 0.807 69 N N -0.966 117.775 118.700 0.067 0.000 2.782 69 N HA -0.166 4.575 4.740 0.001 0.000 0.251 69 N C -0.255 175.290 175.510 0.058 0.000 1.101 69 N CA 0.557 53.637 53.050 0.051 0.000 0.764 69 N CB -1.295 37.212 38.487 0.034 0.000 1.122 69 N HN 0.567 nan 8.380 nan 0.000 0.561 70 A N -0.337 122.536 122.820 0.089 0.000 2.527 70 A HA 0.626 4.947 4.320 0.001 0.000 0.293 70 A C -1.063 176.584 177.584 0.105 0.000 1.117 70 A CA -0.658 51.438 52.037 0.098 0.000 0.723 70 A CB 1.340 20.428 19.000 0.147 0.000 1.313 70 A HN 0.063 nan 8.150 nan 0.000 0.411 71 D N 1.059 121.517 120.400 0.097 0.000 2.304 71 D HA 0.441 5.081 4.640 0.001 0.000 0.247 71 D C 0.264 176.642 176.300 0.129 0.000 1.089 71 D CA 0.462 54.516 54.000 0.090 0.000 0.910 71 D CB 1.382 42.224 40.800 0.070 0.000 1.199 71 D HN 0.368 nan 8.370 nan 0.000 0.426 72 S N -0.009 115.758 115.700 0.111 0.000 2.632 72 S HA 0.609 5.080 4.470 0.001 0.000 0.267 72 S C -0.037 174.641 174.600 0.131 0.000 1.276 72 S CA -0.758 57.516 58.200 0.123 0.000 0.998 72 S CB 1.378 64.629 63.200 0.085 0.000 0.953 72 S HN 0.540 nan 8.310 nan 0.000 0.547 73 A N 1.001 123.904 122.820 0.138 0.000 2.350 73 A HA 0.774 5.094 4.320 0.001 0.000 0.324 73 A C -0.221 177.409 177.584 0.076 0.000 1.118 73 A CA -0.604 51.513 52.037 0.135 0.000 0.783 73 A CB 1.599 20.718 19.000 0.199 0.000 1.236 73 A HN 0.640 nan 8.150 nan 0.000 0.457 74 T N 0.223 114.820 114.554 0.072 0.000 2.900 74 T HA 0.629 4.980 4.350 0.001 0.000 0.303 74 T C -1.781 172.963 174.700 0.073 0.000 1.142 74 T CA -0.363 61.772 62.100 0.059 0.000 1.007 74 T CB 1.422 70.322 68.868 0.053 0.000 1.156 74 T HN 1.642 nan 8.240 nan 0.000 0.490 75 V N 2.796 122.757 119.914 0.079 0.000 2.932 75 V HA 0.859 4.980 4.120 0.001 0.000 0.307 75 V C -1.225 174.941 176.094 0.121 0.000 1.147 75 V CA -0.260 62.101 62.300 0.102 0.000 0.951 75 V CB 2.506 34.392 31.823 0.104 0.000 1.031 75 V HN 1.093 nan 8.190 nan 0.000 0.426 76 S N 4.528 120.316 115.700 0.147 0.000 2.564 76 S HA 0.814 5.285 4.470 0.001 0.000 0.274 76 S C -1.950 172.810 174.600 0.267 0.000 1.124 76 S CA -0.503 57.799 58.200 0.170 0.000 0.869 76 S CB 1.971 65.237 63.200 0.111 0.000 1.105 76 S HN 0.895 nan 8.310 nan 0.000 0.472 77 Y N 1.117 121.474 120.300 0.096 0.000 2.441 77 Y HA 0.331 4.882 4.550 0.001 0.000 0.334 77 Y C -1.743 174.221 175.900 0.107 0.000 1.061 77 Y CA -0.963 57.194 58.100 0.094 0.000 1.032 77 Y CB 1.272 39.792 38.460 0.101 0.000 1.266 77 Y HN 0.600 nan 8.280 nan 0.000 0.441 78 D N 5.074 125.136 120.400 -0.563 0.000 2.325 78 D HA 0.400 5.040 4.640 0.001 0.000 0.251 78 D C -1.024 174.971 176.300 -0.507 0.000 1.196 78 D CA 0.519 54.292 54.000 -0.378 0.000 0.866 78 D CB 1.776 42.407 40.800 -0.282 0.000 1.101 78 D HN 0.362 nan 8.370 nan 0.000 0.476 79 V N 2.483 122.325 119.914 -0.119 0.000 2.924 79 V HA 0.133 4.253 4.120 0.001 0.000 0.300 79 V C -1.735 174.464 176.094 0.174 0.000 1.227 79 V CA -0.868 61.439 62.300 0.012 0.000 0.954 79 V CB 2.587 34.506 31.823 0.161 0.000 1.055 79 V HN 0.319 nan 8.190 nan 0.000 0.429 80 D N 5.312 125.793 120.400 0.134 0.000 2.411 80 D HA 0.320 4.960 4.640 0.001 0.000 0.225 80 D C 1.140 177.530 176.300 0.149 0.000 1.156 80 D CA -0.122 53.988 54.000 0.185 0.000 0.874 80 D CB 1.212 42.077 40.800 0.109 0.000 1.034 80 D HN 0.592 nan 8.370 nan 0.000 0.502 81 L N 2.498 123.810 121.223 0.148 0.000 2.353 81 L HA -0.103 4.237 4.340 0.001 0.000 0.220 81 L C 1.313 178.223 176.870 0.067 0.000 1.133 81 L CA 0.584 55.438 54.840 0.024 0.000 0.798 81 L CB -0.050 41.897 42.059 -0.187 0.000 0.922 81 L HN 0.344 nan 8.230 nan 0.000 0.445 82 D N 0.133 120.593 120.400 0.100 0.000 2.219 82 D HA -0.139 4.502 4.640 0.001 0.000 0.205 82 D C 1.550 177.817 176.300 -0.056 0.000 0.970 82 D CA 0.971 54.976 54.000 0.009 0.000 0.851 82 D CB -0.150 40.636 40.800 -0.023 0.000 0.943 82 D HN 0.312 nan 8.370 nan 0.000 0.488 83 N N -0.246 118.451 118.700 -0.005 0.000 2.412 83 N HA -0.013 4.727 4.740 0.001 0.000 0.184 83 N C 1.481 176.995 175.510 0.006 0.000 1.101 83 N CA 0.124 53.165 53.050 -0.014 0.000 0.881 83 N CB 0.837 39.329 38.487 0.009 0.000 0.969 83 N HN 0.099 nan 8.380 nan 0.000 0.459 84 V N -0.428 119.500 119.914 0.024 0.000 3.013 84 V HA 0.253 4.373 4.120 0.001 0.000 0.238 84 V C 0.797 176.912 176.094 0.036 0.000 1.161 84 V CA 0.339 62.662 62.300 0.038 0.000 1.170 84 V CB 0.415 32.276 31.823 0.063 0.000 0.917 84 V HN -0.016 nan 8.190 nan 0.000 0.478 85 L N 1.867 123.112 121.223 0.036 0.000 2.375 85 L HA 0.455 4.795 4.340 0.001 0.000 0.268 85 L C -2.051 174.846 176.870 0.045 0.000 1.058 85 L CA -1.790 53.078 54.840 0.047 0.000 0.803 85 L CB 0.804 42.896 42.059 0.056 0.000 1.212 85 L HN 0.107 nan 8.230 nan 0.000 0.451 86 P HA -0.026 nan 4.420 nan 0.000 0.271 86 P C -0.176 177.210 177.300 0.143 0.000 1.244 86 P CA -0.253 62.906 63.100 0.099 0.000 0.793 86 P CB 0.445 32.221 31.700 0.126 0.000 0.984 87 E N -0.595 119.727 120.200 0.203 0.000 2.358 87 E HA -0.066 4.285 4.350 0.001 0.000 0.195 87 E C -0.448 176.220 176.600 0.112 0.000 1.010 87 E CA 0.260 56.801 56.400 0.235 0.000 0.856 87 E CB -0.092 29.860 29.700 0.420 0.000 0.795 87 E HN 0.381 nan 8.360 nan 0.000 0.504 88 W N 1.286 122.719 121.300 0.221 0.000 2.600 88 W HA 0.431 5.091 4.660 0.001 0.000 0.325 88 W C -0.598 175.979 176.519 0.096 0.000 1.034 88 W CA -0.838 56.600 57.345 0.155 0.000 1.226 88 W CB 1.945 31.442 29.460 0.062 0.000 1.379 88 W HN -0.097 nan 8.180 nan 0.000 0.466 89 V N 0.524 120.623 119.914 0.308 0.000 3.160 89 V HA 0.699 4.819 4.120 0.001 0.000 0.310 89 V C -0.710 175.447 176.094 0.106 0.000 1.181 89 V CA -1.761 60.633 62.300 0.156 0.000 1.047 89 V CB 2.169 34.036 31.823 0.073 0.000 1.068 89 V HN 0.552 nan 8.190 nan 0.000 0.441 90 R N 0.140 120.645 120.500 0.008 0.000 2.778 90 R HA 0.862 5.203 4.340 0.001 0.000 0.277 90 R C -1.061 175.110 176.300 -0.214 0.000 0.977 90 R CA -0.597 55.477 56.100 -0.042 0.000 0.950 90 R CB 2.275 32.550 30.300 -0.041 0.000 1.165 90 R HN 0.971 nan 8.270 nan 0.000 0.474 91 V N -0.963 118.792 119.914 -0.266 0.000 2.815 91 V HA 1.012 5.133 4.120 0.001 0.000 0.314 91 V C 0.061 175.901 176.094 -0.424 0.000 1.064 91 V CA -0.450 61.543 62.300 -0.512 0.000 0.952 91 V CB 1.658 33.161 31.823 -0.533 0.000 1.020 91 V HN 0.922 nan 8.190 nan 0.000 0.439 92 G N 1.622 109.855 108.800 -0.946 0.000 2.554 92 G HA2 0.651 4.612 3.960 0.001 0.000 0.306 92 G HA3 0.651 4.612 3.960 0.001 0.000 0.306 92 G C -1.991 172.370 174.900 -0.898 0.000 1.320 92 G CA -0.964 43.681 45.100 -0.759 0.000 0.800 92 G HN 0.854 nan 8.290 nan 0.000 0.481 93 L N 0.380 121.259 121.223 -0.573 0.000 2.386 93 L HA 0.782 5.123 4.340 0.001 0.000 0.271 93 L C -0.118 176.702 176.870 -0.082 0.000 0.993 93 L CA -0.824 53.745 54.840 -0.450 0.000 0.819 93 L CB 2.286 43.868 42.059 -0.794 0.000 1.294 93 L HN 0.602 nan 8.230 nan 0.000 0.414 94 S N 1.421 117.078 115.700 -0.071 0.000 2.595 94 S HA 0.973 5.444 4.470 0.001 0.000 0.281 94 S C -1.398 173.112 174.600 -0.150 0.000 1.117 94 S CA -0.123 58.001 58.200 -0.126 0.000 0.873 94 S CB 2.099 65.124 63.200 -0.292 0.000 1.108 94 S HN 0.835 nan 8.310 nan 0.000 0.477 95 A N 1.532 124.272 122.820 -0.133 0.000 2.608 95 A HA 0.863 5.183 4.320 0.001 0.000 0.292 95 A C -0.779 176.759 177.584 -0.077 0.000 1.066 95 A CA -0.264 51.717 52.037 -0.093 0.000 0.676 95 A CB 1.098 20.053 19.000 -0.075 0.000 1.277 95 A HN 1.729 nan 8.150 nan 0.000 0.413 96 S N -0.636 115.037 115.700 -0.045 0.000 2.625 96 S HA 0.939 5.410 4.470 0.001 0.000 0.271 96 S C -0.449 174.146 174.600 -0.009 0.000 1.161 96 S CA 0.077 58.255 58.200 -0.037 0.000 0.820 96 S CB 1.485 64.657 63.200 -0.046 0.000 1.137 96 S HN 2.237 nan 8.310 nan 0.000 0.470 97 T N -2.374 112.173 114.554 -0.011 0.000 2.883 97 T HA 0.921 5.271 4.350 0.001 0.000 0.296 97 T C 0.313 175.001 174.700 -0.021 0.000 1.117 97 T CA -0.216 61.885 62.100 0.001 0.000 1.006 97 T CB 1.257 70.129 68.868 0.008 0.000 1.191 97 T HN 1.390 nan 8.240 nan 0.000 0.508 98 G N -0.221 108.561 108.800 -0.030 0.000 3.418 98 G HA2 0.422 4.383 3.960 0.001 0.000 0.179 98 G HA3 0.422 4.383 3.960 0.001 0.000 0.179 98 G C 0.512 175.363 174.900 -0.082 0.000 1.212 98 G CA -0.622 44.445 45.100 -0.055 0.000 0.935 98 G HN 0.680 nan 8.290 nan 0.000 0.716 99 L N -0.210 120.937 121.223 -0.127 0.000 2.156 99 L HA 0.202 4.542 4.340 0.001 0.000 0.208 99 L C 0.622 177.274 176.870 -0.363 0.000 1.095 99 L CA 0.794 55.485 54.840 -0.248 0.000 0.770 99 L CB -0.280 41.585 42.059 -0.322 0.000 0.914 99 L HN 0.210 nan 8.230 nan 0.000 0.439 100 Y N 0.718 120.943 120.300 -0.125 0.000 2.403 100 Y HA 0.354 4.905 4.550 0.001 0.000 0.323 100 Y C 0.453 176.333 175.900 -0.033 0.000 1.226 100 Y CA -0.680 57.386 58.100 -0.057 0.000 1.235 100 Y CB 1.076 39.488 38.460 -0.081 0.000 1.248 100 Y HN -0.059 nan 8.280 nan 0.000 0.489 101 K N 0.643 121.142 120.400 0.165 0.000 2.499 101 K HA 0.720 5.040 4.320 0.001 0.000 0.277 101 K C -1.718 174.951 176.600 0.114 0.000 1.025 101 K CA -0.955 55.393 56.287 0.100 0.000 0.900 101 K CB 3.175 35.702 32.500 0.046 0.000 1.494 101 K HN 0.813 nan 8.250 nan 0.000 0.442 102 E N -0.417 119.836 120.200 0.087 0.000 2.403 102 E HA 0.180 4.531 4.350 0.001 0.000 0.280 102 E C -1.330 175.316 176.600 0.076 0.000 1.101 102 E CA -0.937 55.518 56.400 0.091 0.000 0.856 102 E CB 1.158 30.926 29.700 0.114 0.000 1.303 102 E HN 0.695 nan 8.360 nan 0.000 0.441 103 T N -0.480 114.123 114.554 0.082 0.000 2.910 103 T HA 0.420 4.770 4.350 0.001 0.000 0.293 103 T C -0.142 174.614 174.700 0.093 0.000 1.015 103 T CA -0.668 61.475 62.100 0.073 0.000 1.094 103 T CB 0.291 69.205 68.868 0.076 0.000 0.968 103 T HN 0.509 nan 8.240 nan 0.000 0.521 104 N N 1.126 119.867 118.700 0.069 0.000 2.813 104 N HA 0.266 5.007 4.740 0.001 0.000 0.282 104 N C -1.018 174.530 175.510 0.063 0.000 1.748 104 N CA -0.527 52.567 53.050 0.075 0.000 0.860 104 N CB 0.939 39.439 38.487 0.022 0.000 1.204 104 N HN 0.607 nan 8.380 nan 0.000 0.490 105 T N 1.205 115.827 114.554 0.113 0.000 2.817 105 T HA 0.315 4.665 4.350 0.001 0.000 0.293 105 T C 0.227 175.016 174.700 0.148 0.000 0.964 105 T CA -0.161 61.996 62.100 0.096 0.000 1.085 105 T CB 1.094 70.029 68.868 0.111 0.000 0.921 105 T HN 0.095 nan 8.240 nan 0.000 0.502 106 I N 4.181 124.795 120.570 0.074 0.000 2.378 106 I HA 0.250 4.421 4.170 0.001 0.000 0.291 106 I C 0.357 176.617 176.117 0.239 0.000 0.992 106 I CA -0.667 60.724 61.300 0.152 0.000 1.154 106 I CB 1.482 39.466 38.000 -0.027 0.000 1.315 106 I HN 0.548 nan 8.210 nan 0.000 0.448 107 L N 4.394 125.818 121.223 0.336 0.000 2.408 107 L HA 0.152 4.493 4.340 0.001 0.000 0.215 107 L C 0.709 177.868 176.870 0.482 0.000 1.081 107 L CA 0.607 55.663 54.840 0.359 0.000 0.840 107 L CB -0.178 42.013 42.059 0.220 0.000 1.002 107 L HN 0.764 nan 8.230 nan 0.000 0.468 108 S N -2.736 113.280 115.700 0.527 0.000 2.565 108 S HA 0.587 5.057 4.470 0.001 0.000 0.269 108 S C -2.059 172.959 174.600 0.696 0.000 1.153 108 S CA -0.759 57.744 58.200 0.504 0.000 0.835 108 S CB 1.906 65.284 63.200 0.297 0.000 1.122 108 S HN 0.102 nan 8.310 nan 0.000 0.462 109 W N 2.196 123.788 121.300 0.487 0.000 3.615 109 W HA 0.687 5.347 4.660 0.001 0.000 0.319 109 W C -1.506 175.230 176.519 0.361 0.000 1.172 109 W CA -0.395 57.259 57.345 0.516 0.000 1.240 109 W CB 1.391 31.271 29.460 0.699 0.000 1.313 109 W HN 1.273 nan 8.180 nan 0.000 0.487 110 S N 4.472 120.321 115.700 0.249 0.000 2.570 110 S HA 0.899 5.369 4.470 0.001 0.000 0.286 110 S C -1.599 172.799 174.600 -0.337 0.000 1.099 110 S CA -0.674 57.382 58.200 -0.239 0.000 0.913 110 S CB 2.807 65.971 63.200 -0.059 0.000 1.085 110 S HN 0.724 nan 8.310 nan 0.000 0.480 111 F N 0.387 119.717 119.950 -1.033 0.000 2.615 111 F HA 0.662 5.189 4.527 0.001 0.000 0.312 111 F C -1.405 174.034 175.800 -0.603 0.000 1.119 111 F CA 0.033 57.536 58.000 -0.828 0.000 0.979 111 F CB 2.064 40.254 39.000 -1.350 0.000 1.266 111 F HN 0.753 nan 8.300 nan 0.000 0.444 112 T N 3.636 117.604 114.554 -0.976 0.000 2.921 112 T HA 0.539 4.890 4.350 0.001 0.000 0.297 112 T C -1.435 172.803 174.700 -0.770 0.000 1.013 112 T CA -0.707 61.051 62.100 -0.571 0.000 0.990 112 T CB 1.658 70.393 68.868 -0.222 0.000 1.023 112 T HN 0.598 nan 8.240 nan 0.000 0.447 113 S N 2.436 117.882 115.700 -0.423 0.000 2.526 113 S HA 0.779 5.249 4.470 0.001 0.000 0.293 113 S C -1.367 173.210 174.600 -0.038 0.000 1.092 113 S CA -0.758 57.348 58.200 -0.156 0.000 0.980 113 S CB 0.762 64.026 63.200 0.107 0.000 1.048 113 S HN 0.605 nan 8.310 nan 0.000 0.483 114 K N 2.686 123.082 120.400 -0.008 0.000 2.498 114 K HA 0.574 4.894 4.320 0.001 0.000 0.254 114 K C -1.647 174.940 176.600 -0.021 0.000 0.933 114 K CA -0.556 55.720 56.287 -0.020 0.000 0.806 114 K CB 1.999 34.472 32.500 -0.045 0.000 1.301 114 K HN 0.490 nan 8.250 nan 0.000 0.432 115 L N 3.066 124.263 121.223 -0.042 0.000 2.406 115 L HA 0.414 4.755 4.340 0.001 0.000 0.270 115 L C -0.987 175.836 176.870 -0.078 0.000 0.982 115 L CA -0.727 54.061 54.840 -0.086 0.000 0.843 115 L CB 1.709 43.675 42.059 -0.156 0.000 1.225 115 L HN 0.410 nan 8.230 nan 0.000 0.412 116 K N 2.364 122.719 120.400 -0.075 0.000 2.281 116 K HA 0.433 4.753 4.320 0.001 0.000 0.272 116 K C -0.225 176.331 176.600 -0.073 0.000 1.048 116 K CA -0.317 55.935 56.287 -0.059 0.000 0.898 116 K CB 1.828 34.299 32.500 -0.048 0.000 1.128 116 K HN 0.411 nan 8.250 nan 0.000 0.460 117 S N 1.193 116.853 115.700 -0.067 0.000 2.655 117 S HA 0.002 4.473 4.470 0.001 0.000 0.265 117 S C 1.202 175.769 174.600 -0.055 0.000 1.240 117 S CA -0.682 57.472 58.200 -0.076 0.000 0.986 117 S CB 0.468 63.626 63.200 -0.070 0.000 0.985 117 S HN 0.828 nan 8.310 nan 0.000 0.562 118 N N -0.455 118.210 118.700 -0.057 0.000 2.461 118 N HA 0.001 4.742 4.740 0.001 0.000 0.188 118 N C -0.228 175.258 175.510 -0.039 0.000 1.134 118 N CA -0.077 52.946 53.050 -0.045 0.000 0.878 118 N CB 0.134 38.596 38.487 -0.042 0.000 0.972 118 N HN 0.185 nan 8.380 nan 0.000 0.456 119 S N 0.151 115.829 115.700 -0.036 0.000 2.586 119 S HA 0.074 4.544 4.470 0.001 0.000 0.274 119 S C 0.215 174.791 174.600 -0.040 0.000 1.281 119 S CA -0.839 57.340 58.200 -0.035 0.000 1.035 119 S CB 1.435 64.621 63.200 -0.024 0.000 0.962 119 S HN 0.319 nan 8.310 nan 0.000 0.512 120 T N 1.177 115.686 114.554 -0.074 0.000 2.933 120 T HA -0.008 4.342 4.350 0.001 0.000 0.306 120 T C 0.600 175.251 174.700 -0.081 0.000 1.045 120 T CA 0.694 62.712 62.100 -0.137 0.000 1.143 120 T CB -0.623 68.104 68.868 -0.235 0.000 1.003 120 T HN 0.853 nan 8.240 nan 0.000 0.540 121 H N 0.191 119.247 119.070 -0.023 0.000 3.141 121 H HA -0.162 4.395 4.556 0.001 0.000 0.260 121 H C 0.114 175.430 175.328 -0.021 0.000 1.132 121 H CA 0.664 56.699 56.048 -0.021 0.000 1.171 121 H CB -0.902 28.850 29.762 -0.017 0.000 1.274 121 H HN 0.628 nan 8.280 nan 0.000 0.329 122 E N 1.781 122.026 120.200 0.074 0.000 1.892 122 E HA 0.130 4.480 4.350 0.001 0.000 0.271 122 E C -0.534 176.073 176.600 0.012 0.000 1.146 122 E CA -0.008 56.413 56.400 0.034 0.000 1.096 122 E CB 0.438 30.142 29.700 0.007 0.000 1.155 122 E HN 0.189 nan 8.360 nan 0.000 0.458 123 T N 2.824 117.387 114.554 0.015 0.000 2.795 123 T HA 0.402 4.753 4.350 0.001 0.000 0.282 123 T C -0.385 174.318 174.700 0.005 0.000 0.980 123 T CA -0.828 61.270 62.100 -0.003 0.000 1.012 123 T CB 0.728 69.589 68.868 -0.012 0.000 0.936 123 T HN 0.185 nan 8.240 nan 0.000 0.457 124 N N 1.692 120.393 118.700 0.002 0.000 2.392 124 N HA 0.727 5.467 4.740 0.001 0.000 0.283 124 N C -0.947 174.582 175.510 0.032 0.000 1.003 124 N CA -0.411 52.657 53.050 0.031 0.000 0.892 124 N CB 1.647 40.158 38.487 0.040 0.000 1.193 124 N HN 0.828 nan 8.380 nan 0.000 0.487 125 A N 1.376 124.227 122.820 0.052 0.000 2.498 125 A HA 0.798 5.118 4.320 0.001 0.000 0.298 125 A C -1.772 175.870 177.584 0.096 0.000 1.075 125 A CA -0.518 51.549 52.037 0.050 0.000 0.714 125 A CB 1.239 20.248 19.000 0.015 0.000 1.299 125 A HN 0.534 nan 8.150 nan 0.000 0.407 126 L N 1.169 122.455 121.223 0.106 0.000 2.436 126 L HA 0.787 5.127 4.340 0.001 0.000 0.268 126 L C -1.234 175.702 176.870 0.109 0.000 0.974 126 L CA -0.072 54.866 54.840 0.163 0.000 0.826 126 L CB 1.999 44.220 42.059 0.271 0.000 1.291 126 L HN 0.947 nan 8.230 nan 0.000 0.406 127 H N 4.355 123.419 119.070 -0.010 0.000 2.877 127 H HA 0.708 5.265 4.556 0.001 0.000 0.347 127 H C -1.810 173.436 175.328 -0.136 0.000 1.042 127 H CA -0.636 55.325 56.048 -0.145 0.000 1.276 127 H CB 1.256 30.930 29.762 -0.146 0.000 1.681 127 H HN 0.502 nan 8.280 nan 0.000 0.521 128 F N 3.139 122.464 119.950 -1.042 0.000 2.588 128 F HA 0.657 5.185 4.527 0.001 0.000 0.314 128 F C -1.452 173.651 175.800 -1.163 0.000 1.069 128 F CA -1.347 55.997 58.000 -1.094 0.000 0.931 128 F CB 1.851 40.076 39.000 -1.293 0.000 1.260 128 F HN 0.571 nan 8.300 nan 0.000 0.465 129 M N 3.431 122.618 119.600 -0.688 0.000 2.322 129 M HA 0.618 5.099 4.480 0.001 0.000 0.286 129 M C -2.561 173.484 176.300 -0.425 0.000 1.111 129 M CA -0.322 54.718 55.300 -0.433 0.000 0.941 129 M CB 1.860 34.352 32.600 -0.179 0.000 1.671 129 M HN 0.686 nan 8.290 nan 0.000 0.470 130 F N 3.753 123.692 119.950 -0.018 0.000 2.460 130 F HA 0.454 4.981 4.527 0.001 0.000 0.341 130 F C 0.621 176.305 175.800 -0.192 0.000 1.130 130 F CA -0.624 57.256 58.000 -0.199 0.000 0.962 130 F CB 1.337 40.071 39.000 -0.444 0.000 1.171 130 F HN 0.612 nan 8.300 nan 0.000 0.436 131 N N 1.862 120.560 118.700 -0.004 0.000 2.184 131 N HA 0.023 4.763 4.740 0.001 0.000 0.206 131 N C -0.487 175.013 175.510 -0.016 0.000 1.151 131 N CA 0.248 53.315 53.050 0.029 0.000 0.878 131 N CB 0.896 39.411 38.487 0.047 0.000 1.014 131 N HN 0.752 nan 8.380 nan 0.000 0.512 132 Q N -0.272 119.433 119.800 -0.158 0.000 2.386 132 Q HA 0.362 4.703 4.340 0.001 0.000 0.274 132 Q C -1.959 173.849 176.000 -0.320 0.000 1.011 132 Q CA -0.540 55.204 55.803 -0.099 0.000 0.867 132 Q CB 1.199 29.938 28.738 0.002 0.000 1.409 132 Q HN -0.150 nan 8.270 nan 0.000 0.395 133 F N 1.333 121.341 119.950 0.098 0.000 2.507 133 F HA 0.558 5.086 4.527 0.001 0.000 0.325 133 F C 0.060 175.880 175.800 0.033 0.000 1.116 133 F CA -0.551 57.469 58.000 0.034 0.000 0.930 133 F CB 2.417 41.404 39.000 -0.021 0.000 1.146 133 F HN 0.609 nan 8.300 nan 0.000 0.447 134 S N 1.214 117.018 115.700 0.173 0.000 2.687 134 S HA 0.427 4.898 4.470 0.001 0.000 0.283 134 S C 0.737 175.393 174.600 0.094 0.000 1.170 134 S CA -0.969 57.297 58.200 0.110 0.000 1.008 134 S CB 1.823 65.068 63.200 0.074 0.000 1.026 134 S HN 0.559 nan 8.310 nan 0.000 0.541 135 K N 0.438 120.875 120.400 0.062 0.000 2.209 135 K HA -0.013 4.307 4.320 0.001 0.000 0.204 135 K C 0.207 176.823 176.600 0.026 0.000 1.048 135 K CA 1.394 57.705 56.287 0.040 0.000 0.940 135 K CB -0.182 32.334 32.500 0.028 0.000 0.729 135 K HN 0.711 nan 8.250 nan 0.000 0.451 136 D N 0.179 120.594 120.400 0.025 0.000 2.460 136 D HA 0.049 4.689 4.640 0.001 0.000 0.268 136 D C -1.241 175.066 176.300 0.011 0.000 1.153 136 D CA -0.473 53.532 54.000 0.008 0.000 0.929 136 D CB 0.461 41.262 40.800 0.001 0.000 1.015 136 D HN -0.220 nan 8.370 nan 0.000 0.502 137 Q N 2.585 122.394 119.800 0.015 0.000 2.490 137 Q HA 0.213 4.553 4.340 0.001 0.000 0.226 137 Q C 0.610 176.593 176.000 -0.029 0.000 1.132 137 Q CA -0.095 55.721 55.803 0.022 0.000 0.928 137 Q CB 0.675 29.443 28.738 0.050 0.000 1.299 137 Q HN 0.293 nan 8.270 nan 0.000 0.528 138 K N 1.324 121.682 120.400 -0.070 0.000 2.442 138 K HA -0.086 4.235 4.320 0.001 0.000 0.198 138 K C 0.092 176.493 176.600 -0.332 0.000 1.042 138 K CA 1.066 57.247 56.287 -0.177 0.000 0.958 138 K CB 0.410 32.794 32.500 -0.194 0.000 0.766 138 K HN 0.571 nan 8.250 nan 0.000 0.474 139 D N 0.232 120.507 120.400 -0.209 0.000 2.342 139 D HA 0.029 4.670 4.640 0.001 0.000 0.221 139 D C 0.237 176.453 176.300 -0.139 0.000 1.101 139 D CA 0.062 53.890 54.000 -0.288 0.000 0.837 139 D CB 0.020 40.751 40.800 -0.115 0.000 0.938 139 D HN 0.046 nan 8.370 nan 0.000 0.508 140 L N 0.264 121.468 121.223 -0.032 0.000 2.354 140 L HA 0.495 4.835 4.340 0.001 0.000 0.269 140 L C -0.380 176.534 176.870 0.073 0.000 1.005 140 L CA -1.133 53.736 54.840 0.048 0.000 0.819 140 L CB 2.634 44.713 42.059 0.033 0.000 1.311 140 L HN -0.210 nan 8.230 nan 0.000 0.423 141 I N 3.558 124.184 120.570 0.094 0.000 2.330 141 I HA 0.322 4.493 4.170 0.001 0.000 0.289 141 I C -0.513 175.629 176.117 0.042 0.000 1.001 141 I CA -0.288 61.058 61.300 0.077 0.000 1.193 141 I CB 1.304 39.334 38.000 0.050 0.000 1.345 141 I HN 0.304 nan 8.210 nan 0.000 0.461 142 L N 7.176 128.408 121.223 0.015 0.000 2.295 142 L HA 0.473 4.813 4.340 0.001 0.000 0.285 142 L C -0.291 176.571 176.870 -0.014 0.000 1.035 142 L CA -0.444 54.390 54.840 -0.010 0.000 0.806 142 L CB 1.290 43.333 42.059 -0.028 0.000 1.214 142 L HN 0.576 nan 8.230 nan 0.000 0.426 143 Q N 1.282 121.068 119.800 -0.023 0.000 2.387 143 Q HA 0.617 4.958 4.340 0.001 0.000 0.273 143 Q C 0.455 176.427 176.000 -0.047 0.000 1.089 143 Q CA -0.171 55.613 55.803 -0.031 0.000 0.824 143 Q CB 2.469 31.189 28.738 -0.031 0.000 1.367 143 Q HN 0.804 nan 8.270 nan 0.000 0.443 144 G N 1.833 110.604 108.800 -0.048 0.000 2.583 144 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 144 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 144 G C -0.058 174.813 174.900 -0.047 0.000 1.203 144 G CA 0.421 45.490 45.100 -0.052 0.000 0.987 144 G HN 0.751 nan 8.290 nan 0.000 0.554 145 D N 2.008 122.377 120.400 -0.051 0.000 2.340 145 D HA 0.433 5.074 4.640 0.001 0.000 0.220 145 D C 1.397 177.666 176.300 -0.051 0.000 1.039 145 D CA 0.860 54.832 54.000 -0.046 0.000 0.866 145 D CB -0.203 40.571 40.800 -0.042 0.000 0.913 145 D HN 0.864 nan 8.370 nan 0.000 0.523 146 A N 1.208 123.991 122.820 -0.062 0.000 2.524 146 A HA 0.389 4.710 4.320 0.001 0.000 0.250 146 A C 0.835 178.375 177.584 -0.073 0.000 1.078 146 A CA 0.142 52.132 52.037 -0.079 0.000 0.761 146 A CB -0.039 18.907 19.000 -0.091 0.000 1.012 146 A HN 0.168 nan 8.150 nan 0.000 0.500 147 T N -0.362 114.143 114.554 -0.081 0.000 2.906 147 T HA 0.819 5.169 4.350 0.001 0.000 0.295 147 T C -0.211 174.435 174.700 -0.089 0.000 1.075 147 T CA -0.055 62.006 62.100 -0.065 0.000 1.005 147 T CB 1.642 70.486 68.868 -0.040 0.000 1.136 147 T HN 1.154 nan 8.240 nan 0.000 0.498 148 T N -2.505 112.015 114.554 -0.057 0.000 2.930 148 T HA 0.742 5.093 4.350 0.001 0.000 0.290 148 T C 1.148 175.867 174.700 0.030 0.000 1.052 148 T CA -0.119 61.959 62.100 -0.035 0.000 1.017 148 T CB 1.123 69.998 68.868 0.011 0.000 1.137 148 T HN 2.071 nan 8.240 nan 0.000 0.511 149 G N 0.660 109.514 108.800 0.089 0.000 2.268 149 G HA2 -0.256 3.705 3.960 0.001 0.000 0.240 149 G HA3 -0.256 3.705 3.960 0.001 0.000 0.240 149 G C 0.319 175.261 174.900 0.070 0.000 1.010 149 G CA 0.084 45.236 45.100 0.088 0.000 0.618 149 G HN 1.146 nan 8.290 nan 0.000 0.516 150 T N 2.300 116.884 114.554 0.050 0.000 2.775 150 T HA 0.436 4.787 4.350 0.001 0.000 0.281 150 T C 0.500 175.238 174.700 0.063 0.000 0.908 150 T CA 0.888 63.014 62.100 0.044 0.000 1.123 150 T CB 0.413 69.296 68.868 0.025 0.000 0.879 150 T HN 0.433 nan 8.240 nan 0.000 0.547 151 D N 2.314 122.754 120.400 0.066 0.000 2.981 151 D HA -0.159 4.482 4.640 0.001 0.000 0.223 151 D C 1.237 177.600 176.300 0.105 0.000 1.151 151 D CA 1.809 55.854 54.000 0.075 0.000 0.827 151 D CB -1.446 39.396 40.800 0.070 0.000 1.101 151 D HN 1.069 nan 8.370 nan 0.000 0.426 152 G N -1.170 107.703 108.800 0.122 0.000 2.168 152 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 152 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 152 G C 0.211 175.287 174.900 0.293 0.000 0.997 152 G CA 0.420 45.626 45.100 0.176 0.000 0.708 152 G HN 0.481 nan 8.290 nan 0.000 0.520 153 N N -0.827 118.008 118.700 0.226 0.000 2.483 153 N HA 0.682 5.422 4.740 0.001 0.000 0.285 153 N C -0.531 174.982 175.510 0.006 0.000 1.210 153 N CA -0.742 52.443 53.050 0.224 0.000 0.931 153 N CB 1.657 40.222 38.487 0.130 0.000 1.220 153 N HN 0.278 nan 8.380 nan 0.000 0.542 154 L N 0.964 122.014 121.223 -0.289 0.000 2.287 154 L HA 0.365 4.705 4.340 0.001 0.000 0.287 154 L C -0.501 176.223 176.870 -0.243 0.000 1.022 154 L CA -0.167 54.358 54.840 -0.525 0.000 0.814 154 L CB 0.599 41.955 42.059 -1.172 0.000 1.217 154 L HN 0.300 nan 8.230 nan 0.000 0.420 155 E N 6.136 126.244 120.200 -0.154 0.000 2.055 155 E HA 0.187 4.537 4.350 0.001 0.000 0.274 155 E C 0.752 177.291 176.600 -0.102 0.000 0.949 155 E CA -0.169 56.181 56.400 -0.085 0.000 0.775 155 E CB 1.541 31.215 29.700 -0.044 0.000 1.097 155 E HN 0.782 nan 8.360 nan 0.000 0.404 156 L N 1.358 122.520 121.223 -0.103 0.000 2.141 156 L HA -0.083 4.258 4.340 0.001 0.000 0.209 156 L C 1.291 178.116 176.870 -0.074 0.000 1.094 156 L CA 1.119 55.894 54.840 -0.108 0.000 0.763 156 L CB -0.206 41.781 42.059 -0.121 0.000 0.908 156 L HN 0.387 nan 8.230 nan 0.000 0.437 157 T N -3.172 111.353 114.554 -0.047 0.000 2.930 157 T HA 0.417 4.767 4.350 0.001 0.000 0.290 157 T C -0.138 174.547 174.700 -0.025 0.000 1.052 157 T CA -0.923 61.156 62.100 -0.036 0.000 1.017 157 T CB 2.061 70.915 68.868 -0.024 0.000 1.137 157 T HN -0.083 nan 8.240 nan 0.000 0.511 158 R N 0.380 120.867 120.500 -0.023 0.000 2.522 158 R HA 0.456 4.796 4.340 0.001 0.000 0.284 158 R C -1.025 175.272 176.300 -0.006 0.000 1.032 158 R CA 0.021 56.111 56.100 -0.016 0.000 1.049 158 R CB -0.001 30.288 30.300 -0.018 0.000 0.956 158 R HN 0.510 nan 8.270 nan 0.000 0.422 159 V N 4.058 123.971 119.914 -0.003 0.000 2.531 159 V HA 0.230 4.350 4.120 0.001 0.000 0.301 159 V C -0.098 175.998 176.094 0.004 0.000 1.034 159 V CA -0.744 61.560 62.300 0.006 0.000 0.865 159 V CB 1.910 33.740 31.823 0.011 0.000 0.995 159 V HN 1.011 nan 8.190 nan 0.000 0.424 160 S N 3.139 118.842 115.700 0.005 0.000 2.624 160 S HA 0.230 4.700 4.470 0.001 0.000 0.263 160 S C 1.398 176.002 174.600 0.007 0.000 1.287 160 S CA 0.059 58.261 58.200 0.003 0.000 0.990 160 S CB 1.205 64.406 63.200 0.002 0.000 0.950 160 S HN 0.701 nan 8.310 nan 0.000 0.561 161 S N 1.768 117.471 115.700 0.006 0.000 2.389 161 S HA -0.256 4.215 4.470 0.001 0.000 0.231 161 S C 1.376 175.983 174.600 0.011 0.000 1.052 161 S CA 1.874 60.079 58.200 0.009 0.000 1.053 161 S CB -1.206 61.998 63.200 0.007 0.000 0.886 161 S HN 0.948 nan 8.310 nan 0.000 0.456 162 N N 0.829 119.535 118.700 0.011 0.000 2.441 162 N HA 0.293 5.034 4.740 0.001 0.000 0.225 162 N C 0.993 176.512 175.510 0.016 0.000 1.208 162 N CA 0.299 53.356 53.050 0.013 0.000 0.847 162 N CB -0.093 38.400 38.487 0.011 0.000 1.121 162 N HN 0.441 nan 8.380 nan 0.000 0.479 163 G N -0.061 108.750 108.800 0.018 0.000 2.196 163 G HA2 -0.348 3.612 3.960 0.001 0.000 0.268 163 G HA3 -0.348 3.612 3.960 0.001 0.000 0.268 163 G C 0.034 174.949 174.900 0.024 0.000 0.975 163 G CA 0.374 45.488 45.100 0.023 0.000 0.648 163 G HN 0.467 nan 8.290 nan 0.000 0.538 164 S N 3.226 118.937 115.700 0.019 0.000 2.510 164 S HA 0.463 4.934 4.470 0.001 0.000 0.279 164 S C -1.589 173.022 174.600 0.019 0.000 1.284 164 S CA -0.438 57.773 58.200 0.020 0.000 1.059 164 S CB 1.636 64.845 63.200 0.014 0.000 0.901 164 S HN 0.444 nan 8.310 nan 0.000 0.491 165 P HA 0.126 nan 4.420 nan 0.000 0.271 165 P C -0.976 176.332 177.300 0.014 0.000 1.216 165 P CA -0.443 62.672 63.100 0.024 0.000 0.776 165 P CB 0.576 32.298 31.700 0.038 0.000 0.881 166 Q N 1.287 121.090 119.800 0.005 0.000 2.274 166 Q HA 0.508 4.848 4.340 0.001 0.000 0.260 166 Q C 0.765 176.759 176.000 -0.009 0.000 0.974 166 Q CA -0.520 55.280 55.803 -0.005 0.000 0.876 166 Q CB 1.825 30.557 28.738 -0.011 0.000 1.297 166 Q HN 0.561 nan 8.270 nan 0.000 0.446 167 G N 0.177 108.965 108.800 -0.021 0.000 2.616 167 G HA2 0.255 4.216 3.960 0.001 0.000 0.268 167 G HA3 0.255 4.216 3.960 0.001 0.000 0.268 167 G C -0.194 174.685 174.900 -0.034 0.000 1.213 167 G CA -0.324 44.757 45.100 -0.032 0.000 0.926 167 G HN 0.668 nan 8.290 nan 0.000 0.523 168 S N -1.600 114.076 115.700 -0.040 0.000 3.491 168 S HA -0.172 4.298 4.470 0.001 0.000 0.371 168 S C 0.479 175.057 174.600 -0.036 0.000 0.980 168 S CA 1.001 59.176 58.200 -0.040 0.000 1.204 168 S CB -1.366 61.808 63.200 -0.043 0.000 0.915 168 S HN 1.010 nan 8.310 nan 0.000 0.482 169 S N -0.375 115.305 115.700 -0.033 0.000 2.578 169 S HA 0.826 5.296 4.470 0.001 0.000 0.301 169 S C -0.573 174.001 174.600 -0.043 0.000 1.091 169 S CA -0.321 57.858 58.200 -0.035 0.000 1.032 169 S CB 2.037 65.220 63.200 -0.028 0.000 1.064 169 S HN 0.782 nan 8.310 nan 0.000 0.508 170 V N 2.827 122.709 119.914 -0.053 0.000 2.817 170 V HA 0.864 4.984 4.120 0.001 0.000 0.303 170 V C -0.314 175.735 176.094 -0.076 0.000 1.151 170 V CA 0.360 62.618 62.300 -0.070 0.000 0.929 170 V CB 1.465 33.242 31.823 -0.078 0.000 1.030 170 V HN 1.132 nan 8.190 nan 0.000 0.427 171 G N 5.816 114.563 108.800 -0.088 0.000 2.733 171 G HA2 0.795 4.755 3.960 0.001 0.000 0.297 171 G HA3 0.795 4.755 3.960 0.001 0.000 0.297 171 G C -1.678 173.162 174.900 -0.100 0.000 1.422 171 G CA -0.872 44.176 45.100 -0.087 0.000 0.942 171 G HN 0.784 nan 8.290 nan 0.000 0.510 172 R N -0.407 120.045 120.500 -0.080 0.000 2.808 172 R HA 0.809 5.150 4.340 0.001 0.000 0.272 172 R C -1.160 175.126 176.300 -0.023 0.000 0.995 172 R CA -1.020 55.055 56.100 -0.042 0.000 0.917 172 R CB 2.652 32.951 30.300 -0.001 0.000 1.217 172 R HN 0.827 nan 8.270 nan 0.000 0.471 173 A N 2.228 125.037 122.820 -0.019 0.000 2.381 173 A HA 0.652 4.973 4.320 0.001 0.000 0.299 173 A C -1.432 176.204 177.584 0.087 0.000 1.049 173 A CA -0.588 51.450 52.037 0.002 0.000 0.715 173 A CB 0.977 19.939 19.000 -0.062 0.000 1.222 173 A HN 0.382 nan 8.150 nan 0.000 0.428 174 L N 1.764 123.075 121.223 0.146 0.000 2.342 174 L HA 0.593 4.933 4.340 0.001 0.000 0.271 174 L C -0.236 176.780 176.870 0.244 0.000 1.008 174 L CA -0.409 54.534 54.840 0.172 0.000 0.818 174 L CB 1.393 43.482 42.059 0.051 0.000 1.296 174 L HN 0.692 nan 8.230 nan 0.000 0.427 175 F N 0.810 120.788 119.950 0.047 0.000 2.484 175 F HA 0.058 4.585 4.527 0.001 0.000 0.360 175 F C 1.089 176.866 175.800 -0.040 0.000 1.101 175 F CA 0.047 57.935 58.000 -0.188 0.000 1.251 175 F CB 0.483 39.120 39.000 -0.605 0.000 1.132 175 F HN 0.509 nan 8.300 nan 0.000 0.570 176 Y N 4.510 124.321 120.300 -0.815 0.000 2.128 176 Y HA -0.028 4.522 4.550 0.001 0.000 0.284 176 Y C 1.259 176.899 175.900 -0.434 0.000 1.154 176 Y CA 1.512 59.271 58.100 -0.568 0.000 1.149 176 Y CB -0.551 37.557 38.460 -0.587 0.000 0.976 176 Y HN 0.583 nan 8.280 nan 0.000 0.505 177 A N 1.106 123.665 122.820 -0.434 0.000 2.401 177 A HA 0.348 4.668 4.320 0.001 0.000 0.259 177 A C -2.373 175.266 177.584 0.093 0.000 1.103 177 A CA -1.385 50.609 52.037 -0.073 0.000 0.789 177 A CB -0.451 18.640 19.000 0.150 0.000 1.035 177 A HN 0.196 nan 8.150 nan 0.000 0.491 178 P HA 0.229 nan 4.420 nan 0.000 0.268 178 P C -0.790 176.789 177.300 0.464 0.000 1.208 178 P CA -0.022 63.221 63.100 0.239 0.000 0.777 178 P CB 0.551 32.331 31.700 0.133 0.000 0.875 179 V N 2.387 122.576 119.914 0.459 0.000 2.495 179 V HA 0.204 4.325 4.120 0.001 0.000 0.298 179 V C -0.005 176.243 176.094 0.256 0.000 1.031 179 V CA -0.485 62.052 62.300 0.394 0.000 0.871 179 V CB 1.153 33.160 31.823 0.307 0.000 0.988 179 V HN 0.573 nan 8.190 nan 0.000 0.432 180 H N 4.870 123.827 119.070 -0.189 0.000 2.761 180 H HA 0.349 4.906 4.556 0.001 0.000 0.284 180 H C 0.871 176.034 175.328 -0.275 0.000 1.105 180 H CA -0.528 55.054 56.048 -0.777 0.000 1.352 180 H CB 1.000 30.134 29.762 -1.047 0.000 1.423 180 H HN 0.770 nan 8.280 nan 0.000 0.464 181 I N 1.805 122.347 120.570 -0.048 0.000 3.968 181 I HA 0.292 4.463 4.170 0.001 0.000 0.328 181 I C -0.201 175.953 176.117 0.063 0.000 1.290 181 I CA -0.319 61.022 61.300 0.067 0.000 1.163 181 I CB 0.367 38.480 38.000 0.189 0.000 1.024 181 I HN 0.343 nan 8.210 nan 0.000 0.413 182 W N 1.405 122.542 121.300 -0.271 0.000 3.217 182 W HA 0.663 5.324 4.660 0.000 0.000 0.323 182 W C -1.730 174.554 176.519 -0.392 0.000 1.216 182 W CA -0.437 56.785 57.345 -0.207 0.000 1.194 182 W CB 1.396 30.819 29.460 -0.062 0.000 1.397 182 W HN -0.136 nan 8.180 nan 0.000 0.537 183 E N 1.702 121.052 120.200 -1.416 0.000 2.363 183 E HA 0.160 4.510 4.350 0.001 0.000 0.281 183 E C 0.524 176.105 176.600 -1.699 0.000 0.953 183 E CA 0.292 55.913 56.400 -1.298 0.000 0.778 183 E CB 2.227 31.458 29.700 -0.781 0.000 1.220 183 E HN 0.560 nan 8.360 nan 0.000 0.431 184 S N 1.377 116.236 115.700 -1.402 0.000 2.400 184 S HA -0.173 4.297 4.470 0.001 0.000 0.232 184 S C 1.317 175.704 174.600 -0.354 0.000 1.025 184 S CA 1.680 59.446 58.200 -0.723 0.000 0.993 184 S CB -0.268 62.812 63.200 -0.200 0.000 0.808 184 S HN 0.406 nan 8.310 nan 0.000 0.478 185 S N 0.713 116.231 115.700 -0.304 0.000 2.582 185 S HA 0.683 5.154 4.470 0.001 0.000 0.234 185 S C 0.369 174.855 174.600 -0.191 0.000 0.961 185 S CA -0.268 57.826 58.200 -0.176 0.000 0.953 185 S CB -0.056 63.077 63.200 -0.112 0.000 0.800 185 S HN 0.685 nan 8.310 nan 0.000 0.471 186 A N 1.544 124.190 122.820 -0.291 0.000 2.409 186 A HA 0.575 4.895 4.320 0.001 0.000 0.262 186 A C 1.199 178.696 177.584 -0.146 0.000 1.113 186 A CA -0.338 51.559 52.037 -0.233 0.000 0.790 186 A CB 0.401 19.208 19.000 -0.322 0.000 1.046 186 A HN 0.959 nan 8.150 nan 0.000 0.496 187 V N 1.442 121.298 119.914 -0.095 0.000 2.992 187 V HA 0.336 4.457 4.120 0.001 0.000 0.250 187 V C 0.642 176.704 176.094 -0.054 0.000 1.090 187 V CA 0.951 63.215 62.300 -0.060 0.000 1.101 187 V CB -0.543 31.252 31.823 -0.048 0.000 0.743 187 V HN 1.044 nan 8.190 nan 0.000 0.468 188 V N 0.069 119.945 119.914 -0.064 0.000 2.817 188 V HA 0.878 4.998 4.120 0.001 0.000 0.303 188 V C -0.890 175.169 176.094 -0.057 0.000 1.151 188 V CA 0.098 62.363 62.300 -0.058 0.000 0.929 188 V CB 1.530 33.314 31.823 -0.065 0.000 1.030 188 V HN 0.796 nan 8.190 nan 0.000 0.427 189 A N 4.782 127.584 122.820 -0.030 0.000 2.355 189 A HA 1.034 5.355 4.320 0.001 0.000 0.317 189 A C -0.277 177.325 177.584 0.030 0.000 1.094 189 A CA 0.096 52.139 52.037 0.011 0.000 0.764 189 A CB 1.895 20.942 19.000 0.079 0.000 1.230 189 A HN 1.979 nan 8.150 nan 0.000 0.448 190 S N 0.427 116.154 115.700 0.044 0.000 2.596 190 S HA 0.900 5.371 4.470 0.001 0.000 0.270 190 S C -0.810 173.839 174.600 0.082 0.000 1.155 190 S CA -0.652 57.550 58.200 0.002 0.000 0.827 190 S CB 1.293 64.433 63.200 -0.100 0.000 1.130 190 S HN 1.822 nan 8.310 nan 0.000 0.467 191 F N -1.131 118.844 119.950 0.042 0.000 2.662 191 F HA 0.900 5.428 4.527 0.001 0.000 0.312 191 F C -0.958 174.782 175.800 -0.100 0.000 1.113 191 F CA -0.837 57.095 58.000 -0.114 0.000 0.951 191 F CB 1.463 40.474 39.000 0.019 0.000 1.344 191 F HN 0.907 nan 8.300 nan 0.000 0.462 192 E N 1.412 121.621 120.200 0.015 0.000 2.304 192 E HA 0.725 5.075 4.350 0.001 0.000 0.277 192 E C -2.062 174.562 176.600 0.040 0.000 0.898 192 E CA -1.012 55.397 56.400 0.015 0.000 0.764 192 E CB 2.217 31.866 29.700 -0.086 0.000 1.216 192 E HN 1.201 nan 8.360 nan 0.000 0.419 193 A N 2.691 125.594 122.820 0.139 0.000 2.435 193 A HA 0.815 5.135 4.320 0.001 0.000 0.304 193 A C -0.988 176.671 177.584 0.124 0.000 1.064 193 A CA -0.497 51.623 52.037 0.139 0.000 0.727 193 A CB 2.311 21.197 19.000 -0.191 0.000 1.284 193 A HN 0.465 nan 8.150 nan 0.000 0.415 194 T N 1.445 116.140 114.554 0.235 0.000 2.933 194 T HA 0.718 5.068 4.350 0.001 0.000 0.305 194 T C -1.296 173.625 174.700 0.367 0.000 1.092 194 T CA -0.178 62.017 62.100 0.159 0.000 1.008 194 T CB 0.940 69.907 68.868 0.165 0.000 1.102 194 T HN 1.149 nan 8.240 nan 0.000 0.469 195 F N -0.645 119.366 119.950 0.101 0.000 2.641 195 F HA 0.777 5.304 4.527 0.001 0.000 0.308 195 F C -0.348 175.539 175.800 0.146 0.000 1.105 195 F CA -1.133 56.989 58.000 0.204 0.000 0.964 195 F CB 0.947 40.046 39.000 0.166 0.000 1.294 195 F HN 0.539 nan 8.300 nan 0.000 0.442 196 T N 0.493 115.230 114.554 0.304 0.000 2.888 196 T HA 0.853 5.203 4.350 0.001 0.000 0.284 196 T C -0.972 173.895 174.700 0.277 0.000 1.017 196 T CA -0.578 61.552 62.100 0.050 0.000 1.022 196 T CB 1.801 70.662 68.868 -0.012 0.000 1.013 196 T HN 0.984 nan 8.240 nan 0.000 0.465 197 F N 0.249 120.294 119.950 0.159 0.000 2.629 197 F HA 0.830 5.358 4.527 0.001 0.000 0.316 197 F C -1.751 174.154 175.800 0.174 0.000 1.081 197 F CA -1.901 56.221 58.000 0.203 0.000 0.954 197 F CB 1.741 40.908 39.000 0.279 0.000 1.337 197 F HN 0.684 nan 8.300 nan 0.000 0.474 198 L N 3.163 124.604 121.223 0.364 0.000 2.491 198 L HA 0.563 4.903 4.340 0.001 0.000 0.267 198 L C -1.697 175.370 176.870 0.328 0.000 0.971 198 L CA -0.500 54.503 54.840 0.271 0.000 0.857 198 L CB 1.471 43.628 42.059 0.163 0.000 1.226 198 L HN 0.722 nan 8.230 nan 0.000 0.408 199 I N 5.193 126.002 120.570 0.399 0.000 2.330 199 I HA 0.380 4.550 4.170 0.001 0.000 0.289 199 I C -0.351 175.887 176.117 0.202 0.000 1.001 199 I CA -0.284 61.200 61.300 0.306 0.000 1.193 199 I CB 1.539 39.761 38.000 0.371 0.000 1.345 199 I HN 0.444 nan 8.210 nan 0.000 0.461 200 K N 4.774 125.260 120.400 0.142 0.000 2.443 200 K HA 0.585 4.906 4.320 0.001 0.000 0.252 200 K C -1.394 175.254 176.600 0.080 0.000 0.933 200 K CA -0.376 55.968 56.287 0.095 0.000 0.792 200 K CB 2.113 34.663 32.500 0.083 0.000 1.185 200 K HN 0.525 nan 8.250 nan 0.000 0.425 201 S N 3.423 119.161 115.700 0.063 0.000 2.536 201 S HA 0.475 4.946 4.470 0.001 0.000 0.287 201 S C -1.961 172.668 174.600 0.048 0.000 1.101 201 S CA -1.644 56.596 58.200 0.066 0.000 0.950 201 S CB 1.422 64.672 63.200 0.083 0.000 1.056 201 S HN 0.598 nan 8.310 nan 0.000 0.481 202 P HA 0.040 nan 4.420 nan 0.000 0.223 202 P C -0.363 176.961 177.300 0.040 0.000 1.151 202 P CA 0.663 63.785 63.100 0.036 0.000 0.787 202 P CB -0.035 31.686 31.700 0.034 0.000 0.788 203 D N -0.314 120.125 120.400 0.065 0.000 2.312 203 D HA 0.127 4.767 4.640 0.001 0.000 0.248 203 D C 1.031 177.348 176.300 0.028 0.000 1.086 203 D CA -0.308 53.743 54.000 0.084 0.000 0.948 203 D CB 1.393 42.301 40.800 0.181 0.000 1.162 203 D HN -0.081 nan 8.370 nan 0.000 0.446 204 S N -0.280 115.398 115.700 -0.037 0.000 2.481 204 S HA -0.071 4.399 4.470 0.001 0.000 0.231 204 S C 0.493 174.857 174.600 -0.395 0.000 0.996 204 S CA 0.543 58.602 58.200 -0.234 0.000 0.942 204 S CB -0.029 62.959 63.200 -0.353 0.000 0.768 204 S HN 0.387 nan 8.310 nan 0.000 0.520 205 H N 1.461 120.580 119.070 0.082 0.000 2.645 205 H HA 0.308 4.865 4.556 0.001 0.000 0.257 205 H C -2.771 172.644 175.328 0.145 0.000 1.269 205 H CA -2.114 53.945 56.048 0.019 0.000 1.409 205 H CB 0.505 30.168 29.762 -0.165 0.000 1.434 205 H HN 0.262 nan 8.280 nan 0.000 0.505 206 P HA 0.346 nan 4.420 nan 0.000 0.272 206 P C -0.512 176.952 177.300 0.274 0.000 1.230 206 P CA -0.264 62.958 63.100 0.204 0.000 0.788 206 P CB 1.760 33.531 31.700 0.118 0.000 0.949 207 A N 1.099 124.056 122.820 0.229 0.000 2.612 207 A HA 0.417 4.738 4.320 0.001 0.000 0.293 207 A C -0.055 177.600 177.584 0.119 0.000 1.075 207 A CA -0.472 51.680 52.037 0.191 0.000 0.680 207 A CB 0.892 19.925 19.000 0.055 0.000 1.279 207 A HN 0.484 nan 8.150 nan 0.000 0.411 208 D N -0.227 120.225 120.400 0.086 0.000 2.455 208 D HA 0.404 5.044 4.640 0.001 0.000 0.228 208 D C 0.774 177.138 176.300 0.107 0.000 1.070 208 D CA 1.535 55.593 54.000 0.096 0.000 0.881 208 D CB 1.390 42.216 40.800 0.043 0.000 1.087 208 D HN 1.248 nan 8.370 nan 0.000 0.498 209 G N 0.510 109.359 108.800 0.082 0.000 2.369 209 G HA2 0.203 4.163 3.960 0.001 0.000 0.293 209 G HA3 0.203 4.163 3.960 0.001 0.000 0.293 209 G C -1.811 173.094 174.900 0.008 0.000 1.301 209 G CA -0.876 44.268 45.100 0.072 0.000 0.913 209 G HN 0.018 nan 8.290 nan 0.000 0.540 210 I N 0.308 120.854 120.570 -0.039 0.000 2.689 210 I HA 0.737 4.907 4.170 0.001 0.000 0.299 210 I C 0.198 176.263 176.117 -0.087 0.000 1.059 210 I CA -1.000 60.245 61.300 -0.093 0.000 1.055 210 I CB 2.248 40.167 38.000 -0.134 0.000 1.243 210 I HN 1.081 nan 8.210 nan 0.000 0.425 211 A N 4.615 127.379 122.820 -0.094 0.000 2.455 211 A HA 0.668 4.989 4.320 0.001 0.000 0.300 211 A C -1.438 176.145 177.584 -0.002 0.000 1.040 211 A CA -0.398 51.632 52.037 -0.012 0.000 0.697 211 A CB 1.324 20.315 19.000 -0.014 0.000 1.265 211 A HN 0.553 nan 8.150 nan 0.000 0.407 212 F N 3.676 123.594 119.950 -0.053 0.000 2.404 212 F HA 0.733 5.260 4.527 0.001 0.000 0.345 212 F C -0.765 175.085 175.800 0.084 0.000 1.110 212 F CA -1.260 56.672 58.000 -0.113 0.000 1.130 212 F CB 0.543 39.588 39.000 0.074 0.000 1.129 212 F HN 0.569 nan 8.300 nan 0.000 0.500 213 F N 5.297 124.700 119.950 -0.912 0.000 2.629 213 F HA 0.827 5.355 4.527 0.001 0.000 0.316 213 F C -1.888 173.444 175.800 -0.779 0.000 1.081 213 F CA -1.789 55.811 58.000 -0.667 0.000 0.954 213 F CB 1.120 39.877 39.000 -0.404 0.000 1.337 213 F HN 0.279 nan 8.300 nan 0.000 0.474 214 I N 2.258 122.603 120.570 -0.376 0.000 2.545 214 I HA 0.667 4.837 4.170 0.001 0.000 0.292 214 I C -0.634 175.458 176.117 -0.042 0.000 1.040 214 I CA -0.540 60.553 61.300 -0.346 0.000 1.068 214 I CB 2.209 40.055 38.000 -0.255 0.000 1.251 214 I HN 0.937 nan 8.210 nan 0.000 0.424 215 S N 3.617 119.311 115.700 -0.010 0.000 2.776 215 S HA 0.484 4.954 4.470 0.001 0.000 0.292 215 S C -1.052 173.581 174.600 0.055 0.000 1.187 215 S CA -1.156 57.093 58.200 0.082 0.000 0.834 215 S CB 1.339 64.654 63.200 0.192 0.000 1.199 215 S HN 0.646 nan 8.310 nan 0.000 0.514 216 N N 0.906 119.641 118.700 0.058 0.000 2.416 216 N HA 0.064 4.805 4.740 0.001 0.000 0.246 216 N C 1.671 177.209 175.510 0.047 0.000 1.260 216 N CA 0.042 53.127 53.050 0.057 0.000 0.897 216 N CB 0.180 38.692 38.487 0.042 0.000 1.110 216 N HN 0.899 nan 8.380 nan 0.000 0.439 217 I N -2.295 118.303 120.570 0.046 0.000 2.454 217 I HA -0.208 3.962 4.170 0.001 0.000 0.254 217 I C 0.754 176.859 176.117 -0.019 0.000 1.156 217 I CA 1.484 62.791 61.300 0.012 0.000 1.433 217 I CB -0.441 37.556 38.000 -0.005 0.000 1.082 217 I HN 0.423 nan 8.210 nan 0.000 0.432 218 D N 1.094 121.485 120.400 -0.014 0.000 2.336 218 D HA 0.049 4.690 4.640 0.001 0.000 0.228 218 D C 0.763 177.054 176.300 -0.016 0.000 1.120 218 D CA -0.127 53.857 54.000 -0.027 0.000 0.839 218 D CB -0.137 40.645 40.800 -0.030 0.000 0.932 218 D HN 0.243 nan 8.370 nan 0.000 0.509 219 S N 0.297 116.000 115.700 0.005 0.000 2.558 219 S HA 0.272 4.742 4.470 0.001 0.000 0.288 219 S C 0.160 174.747 174.600 -0.021 0.000 1.318 219 S CA -0.198 58.001 58.200 -0.002 0.000 1.056 219 S CB 0.265 63.493 63.200 0.047 0.000 0.853 219 S HN 0.495 nan 8.310 nan 0.000 0.505 220 S N 3.888 119.553 115.700 -0.059 0.000 2.627 220 S HA 0.576 5.046 4.470 0.001 0.000 0.283 220 S C -0.505 174.026 174.600 -0.116 0.000 1.127 220 S CA -1.042 57.116 58.200 -0.068 0.000 0.863 220 S CB 0.595 63.763 63.200 -0.054 0.000 1.121 220 S HN 0.646 nan 8.310 nan 0.000 0.479 221 I N 2.355 122.852 120.570 -0.121 0.000 2.662 221 I HA 0.168 4.338 4.170 0.001 0.000 0.285 221 I C -2.139 173.906 176.117 -0.121 0.000 1.161 221 I CA -1.323 59.885 61.300 -0.153 0.000 1.415 221 I CB -0.121 37.802 38.000 -0.128 0.000 1.385 221 I HN 0.459 nan 8.210 nan 0.000 0.552 222 P HA 0.052 nan 4.420 nan 0.000 0.268 222 P C -0.637 176.622 177.300 -0.068 0.000 1.205 222 P CA -0.185 62.863 63.100 -0.087 0.000 0.771 222 P CB 0.422 32.073 31.700 -0.082 0.000 0.858 223 S N 1.847 117.518 115.700 -0.048 0.000 2.552 223 S HA 0.335 4.805 4.470 0.001 0.000 0.289 223 S C 1.481 176.060 174.600 -0.035 0.000 1.304 223 S CA 0.580 58.755 58.200 -0.040 0.000 1.063 223 S CB -0.312 62.869 63.200 -0.031 0.000 0.848 223 S HN 0.955 nan 8.310 nan 0.000 0.499 224 G N 1.876 110.654 108.800 -0.035 0.000 2.160 224 G HA2 -0.305 3.656 3.960 0.001 0.000 0.251 224 G HA3 -0.305 3.656 3.960 0.001 0.000 0.251 224 G C 0.459 175.342 174.900 -0.029 0.000 1.008 224 G CA 0.267 45.350 45.100 -0.029 0.000 0.724 224 G HN 1.227 nan 8.290 nan 0.000 0.514 225 S N -0.202 115.471 115.700 -0.044 0.000 2.618 225 S HA 0.443 4.914 4.470 0.001 0.000 0.242 225 S C 1.101 175.671 174.600 -0.050 0.000 0.972 225 S CA 0.726 58.900 58.200 -0.044 0.000 1.004 225 S CB 0.002 63.155 63.200 -0.079 0.000 0.778 225 S HN 1.288 nan 8.310 nan 0.000 0.459 226 T N -1.442 113.086 114.554 -0.044 0.000 2.698 226 T HA 0.623 4.974 4.350 0.001 0.000 0.295 226 T C 1.338 176.019 174.700 -0.032 0.000 1.007 226 T CA -0.017 62.057 62.100 -0.043 0.000 0.980 226 T CB -0.137 68.707 68.868 -0.042 0.000 1.036 226 T HN 1.172 nan 8.240 nan 0.000 0.526 227 G N 1.664 110.445 108.800 -0.032 0.000 2.596 227 G HA2 -0.404 3.556 3.960 0.001 0.000 0.295 227 G HA3 -0.404 3.556 3.960 0.001 0.000 0.295 227 G C 0.858 175.753 174.900 -0.008 0.000 1.240 227 G CA 0.991 46.073 45.100 -0.030 0.000 0.985 227 G HN 1.241 nan 8.290 nan 0.000 0.555 228 R N 0.658 121.158 120.500 0.001 0.000 2.249 228 R HA 0.130 4.471 4.340 0.001 0.000 0.230 228 R C 2.218 178.557 176.300 0.065 0.000 1.121 228 R CA 1.914 58.039 56.100 0.041 0.000 0.997 228 R CB -0.405 29.924 30.300 0.047 0.000 0.867 228 R HN 0.501 nan 8.270 nan 0.000 0.465 229 L N 0.850 122.106 121.223 0.054 0.000 2.591 229 L HA 0.099 4.440 4.340 0.001 0.000 0.228 229 L C 0.126 177.040 176.870 0.074 0.000 1.133 229 L CA -0.290 54.613 54.840 0.105 0.000 0.880 229 L CB -0.025 42.085 42.059 0.085 0.000 1.033 229 L HN 0.088 nan 8.230 nan 0.000 0.450 230 L N 0.914 122.143 121.223 0.011 0.000 4.137 230 L HA -0.273 4.067 4.340 0.001 0.000 0.421 230 L C 1.393 178.162 176.870 -0.168 0.000 1.162 230 L CA 1.198 56.004 54.840 -0.057 0.000 0.978 230 L CB -2.392 39.660 42.059 -0.011 0.000 1.957 230 L HN 0.579 nan 8.230 nan 0.000 0.978 231 G N -2.583 106.115 108.800 -0.171 0.000 2.168 231 G HA2 -0.342 3.618 3.960 0.001 0.000 0.257 231 G HA3 -0.342 3.618 3.960 0.001 0.000 0.257 231 G C 0.763 175.416 174.900 -0.411 0.000 0.997 231 G CA 0.546 45.501 45.100 -0.242 0.000 0.708 231 G HN 0.374 nan 8.290 nan 0.000 0.520 232 L N -1.857 119.067 121.223 -0.499 0.000 2.547 232 L HA 0.570 4.911 4.340 0.001 0.000 0.218 232 L C 0.657 176.966 176.870 -0.934 0.000 1.048 232 L CA 0.682 54.982 54.840 -0.900 0.000 0.859 232 L CB -0.071 41.224 42.059 -1.273 0.000 1.128 232 L HN 0.175 nan 8.230 nan 0.000 0.483 233 F N 0.194 120.062 119.950 -0.136 0.000 2.522 233 F HA 0.456 4.984 4.527 0.001 0.000 0.324 233 F C -1.381 174.373 175.800 -0.077 0.000 1.077 233 F CA -2.038 55.906 58.000 -0.094 0.000 0.944 233 F CB 0.679 39.636 39.000 -0.071 0.000 1.175 233 F HN -0.211 nan 8.300 nan 0.000 0.468 234 P HA -0.024 nan 4.420 nan 0.000 0.222 234 P C -0.639 176.687 177.300 0.044 0.000 1.153 234 P CA 1.186 64.314 63.100 0.046 0.000 0.798 234 P CB 0.259 31.977 31.700 0.029 0.000 0.796 235 D N -2.149 118.290 120.400 0.065 0.000 2.664 235 D HA 0.440 5.081 4.640 0.001 0.000 0.292 235 D C -0.412 175.895 176.300 0.012 0.000 1.214 235 D CA -0.989 53.028 54.000 0.028 0.000 0.932 235 D CB -0.003 40.801 40.800 0.008 0.000 1.420 235 D HN -0.154 nan 8.370 nan 0.000 0.471 236 A N -0.250 122.559 122.820 -0.019 0.000 2.462 236 A HA 0.258 4.579 4.320 0.001 0.000 0.261 236 A C 0.101 177.634 177.584 -0.085 0.000 1.323 236 A CA -0.406 51.598 52.037 -0.054 0.000 0.913 236 A CB -1.437 17.544 19.000 -0.031 0.000 1.028 236 A HN 0.466 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 237 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667