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 2enr_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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 D N 1.161 121.547 120.400 -0.023 0.000 2.478 2 D HA -0.007 nan 4.640 nan 0.000 0.234 2 D C 0.105 176.399 176.300 -0.010 0.000 1.154 2 D CA 0.720 54.702 54.000 -0.030 0.000 0.874 2 D CB 0.167 40.919 40.800 -0.080 0.000 1.198 2 D HN -0.037 8.311 8.370 -0.037 0.000 0.455 3 T N 4.704 119.262 114.554 0.007 0.000 2.738 3 T HA 0.306 nan 4.350 nan 0.000 0.298 3 T C -1.347 173.369 174.700 0.027 0.000 0.962 3 T CA -0.149 61.969 62.100 0.030 0.000 0.972 3 T CB 0.431 69.321 68.868 0.037 0.000 0.928 3 T HN 0.518 9.188 8.240 0.008 -0.425 0.474 4 I N 6.357 126.950 120.570 0.038 0.000 2.465 4 I HA 0.579 nan 4.170 nan 0.000 0.291 4 I C -1.903 174.275 176.117 0.102 0.000 1.014 4 I CA -1.395 59.913 61.300 0.013 0.000 1.093 4 I CB 2.510 40.382 38.000 -0.213 0.000 1.267 4 I HN 0.361 8.619 8.210 0.079 0.000 0.431 5 V N 6.784 126.754 119.914 0.094 0.000 2.540 5 V HA 0.765 nan 4.120 nan 0.000 0.302 5 V C -2.274 173.894 176.094 0.123 0.000 1.035 5 V CA -1.740 60.634 62.300 0.123 0.000 0.873 5 V CB 2.683 34.566 31.823 0.100 0.000 0.992 5 V HN 0.446 8.682 8.190 0.077 0.000 0.428 6 A N 6.916 129.837 122.820 0.169 0.000 2.572 6 A HA 0.891 nan 4.320 nan 0.000 0.295 6 A C -2.548 175.164 177.584 0.213 0.000 1.072 6 A CA -1.311 50.827 52.037 0.169 0.000 0.691 6 A CB 4.066 23.152 19.000 0.142 0.000 1.291 6 A HN 0.612 8.876 8.150 0.190 0.000 0.404 7 V N 1.114 121.188 119.914 0.267 0.000 2.347 7 V HA 0.512 nan 4.120 nan 0.000 0.280 7 V C -1.461 174.737 176.094 0.174 0.000 1.021 7 V CA -1.236 61.209 62.300 0.241 0.000 0.847 7 V CB 0.568 32.580 31.823 0.315 0.000 0.990 7 V HN 0.558 8.929 8.190 0.302 0.000 0.444 8 E N 7.204 127.465 120.200 0.103 0.000 2.214 8 E HA 0.866 nan 4.350 nan 0.000 0.274 8 E C -1.401 175.154 176.600 -0.075 0.000 0.977 8 E CA -2.332 54.093 56.400 0.042 0.000 0.827 8 E CB 2.511 32.254 29.700 0.073 0.000 1.130 8 E HN 0.498 8.920 8.360 0.103 0.000 0.394 9 L N 1.665 122.796 121.223 -0.154 0.000 2.353 9 L HA 0.359 nan 4.340 nan 0.000 0.270 9 L C -2.054 174.776 176.870 -0.067 0.000 1.003 9 L CA -0.432 54.180 54.840 -0.381 0.000 0.862 9 L CB 0.750 42.379 42.059 -0.718 0.000 1.221 9 L HN 0.874 9.050 8.230 -0.090 0.000 0.430 10 D N 4.670 125.052 120.400 -0.029 0.000 2.349 10 D HA 0.429 nan 4.640 nan 0.000 0.232 10 D C 0.283 176.635 176.300 0.088 0.000 1.071 10 D CA -1.075 52.906 54.000 -0.031 0.000 0.832 10 D CB 3.079 43.715 40.800 -0.273 0.000 1.086 10 D HN 0.196 8.499 8.370 -0.111 0.000 0.504 11 T N 2.929 117.594 114.554 0.185 0.000 3.067 11 T HA 0.027 nan 4.350 nan 0.000 0.257 11 T C -0.168 174.613 174.700 0.135 0.000 1.105 11 T CA 0.031 62.223 62.100 0.153 0.000 1.104 11 T CB 0.463 69.421 68.868 0.150 0.000 0.925 11 T HN 0.404 8.638 8.240 0.174 0.111 0.498 12 Y N 2.845 123.165 120.300 0.032 0.000 2.335 12 Y HA 0.356 nan 4.550 nan 0.000 0.338 12 Y C -2.125 173.813 175.900 0.063 0.000 0.977 12 Y CA -3.397 54.713 58.100 0.017 0.000 1.114 12 Y CB 3.428 41.886 38.460 -0.003 0.000 1.182 12 Y HN -0.733 7.866 8.280 0.243 -0.174 0.463 13 P HA 0.024 nan 4.420 nan 0.000 0.268 13 P C -1.658 175.632 177.300 -0.017 0.000 1.541 13 P CA -0.535 62.503 63.100 -0.104 0.000 1.093 13 P CB -0.830 30.738 31.700 -0.220 0.000 1.551 14 N N 6.599 125.388 118.700 0.149 0.000 3.083 14 N HA 0.174 nan 4.740 nan 0.000 0.260 14 N C 0.856 176.384 175.510 0.029 0.000 1.163 14 N CA -0.478 52.656 53.050 0.139 0.000 1.060 14 N CB -0.520 38.060 38.487 0.155 0.000 1.345 14 N HN -0.082 8.694 8.380 0.208 -0.270 0.515 15 T N -0.001 114.539 114.554 -0.022 0.000 2.849 15 T HA -0.291 nan 4.350 nan 0.000 0.270 15 T C 1.294 175.967 174.700 -0.044 0.000 1.066 15 T CA 3.564 65.624 62.100 -0.067 0.000 1.130 15 T CB -0.312 68.505 68.868 -0.085 0.000 0.864 15 T HN -0.206 7.970 8.240 -0.023 0.050 0.481 16 D N 2.244 122.635 120.400 -0.014 0.000 2.218 16 D HA -0.229 nan 4.640 nan 0.000 0.204 16 D C 0.748 177.036 176.300 -0.019 0.000 0.976 16 D CA 1.960 55.954 54.000 -0.011 0.000 0.853 16 D CB -0.913 39.891 40.800 0.007 0.000 0.939 16 D HN 0.403 8.757 8.370 0.003 0.018 0.481 17 I N -8.497 112.062 120.570 -0.018 0.000 3.889 17 I HA 0.314 nan 4.170 nan 0.000 0.332 17 I C 0.021 176.106 176.117 -0.054 0.000 1.493 17 I CA -1.135 60.146 61.300 -0.032 0.000 1.158 17 I CB -0.519 37.469 38.000 -0.021 0.000 1.117 17 I HN -0.514 7.548 8.210 -0.006 0.144 0.411 18 G N -0.226 108.535 108.800 -0.065 0.000 2.175 18 G HA2 -0.379 nan 3.960 nan 0.000 0.244 18 G HA3 -0.379 nan 3.960 nan 0.000 0.244 18 G C -0.031 174.781 174.900 -0.146 0.000 0.982 18 G CA -0.004 45.038 45.100 -0.095 0.000 0.641 18 G HN -0.428 7.631 8.290 -0.057 0.197 0.527 19 D N 2.529 122.841 120.400 -0.148 0.000 2.399 19 D HA 0.185 nan 4.640 nan 0.000 0.241 19 D C -1.333 174.728 176.300 -0.398 0.000 1.133 19 D CA -1.284 52.537 54.000 -0.298 0.000 0.890 19 D CB 0.098 40.824 40.800 -0.124 0.000 1.201 19 D HN -0.494 7.825 8.370 -0.085 0.000 0.432 20 P HA -0.036 nan 4.420 nan 0.000 0.271 20 P C -0.012 176.861 177.300 -0.711 0.000 1.244 20 P CA -0.453 62.203 63.100 -0.740 0.000 0.793 20 P CB 0.769 31.852 31.700 -1.028 0.000 0.984 21 S N -0.303 114.988 115.700 -0.680 0.000 2.906 21 S HA 0.024 nan 4.470 nan 0.000 0.234 21 S C -1.378 173.126 174.600 -0.160 0.000 0.973 21 S CA 1.251 59.257 58.200 -0.324 0.000 1.036 21 S CB -1.279 61.848 63.200 -0.122 0.000 0.798 21 S HN 0.508 8.415 8.310 -0.671 0.000 0.498 22 Y N -3.969 116.350 120.300 0.032 0.000 2.638 22 Y HA 0.325 nan 4.550 nan 0.000 0.335 22 Y C -3.327 172.684 175.900 0.186 0.000 1.155 22 Y CA -3.765 54.368 58.100 0.055 0.000 1.046 22 Y CB -1.062 37.430 38.460 0.053 0.000 1.303 22 Y HN -0.624 7.233 8.280 -0.542 0.098 0.460 23 P HA -0.050 nan 4.420 nan 0.000 0.263 23 P C -1.595 176.024 177.300 0.532 0.000 1.168 23 P CA 1.026 64.275 63.100 0.249 0.000 0.759 23 P CB -0.216 31.469 31.700 -0.024 0.000 0.782 24 H N -1.748 117.632 119.070 0.516 0.000 3.042 24 H HA 0.757 nan 4.556 nan 0.000 0.346 24 H C -2.133 173.392 175.328 0.329 0.000 1.294 24 H CA -1.442 54.882 56.048 0.459 0.000 1.141 24 H CB 3.185 33.133 29.762 0.311 0.000 1.872 24 H HN 0.376 8.662 8.280 0.010 0.000 0.541 25 I N -5.462 115.255 120.570 0.246 0.000 2.525 25 I HA 0.782 nan 4.170 nan 0.000 0.301 25 I C -1.638 174.564 176.117 0.143 0.000 0.992 25 I CA -2.549 58.765 61.300 0.023 0.000 1.162 25 I CB 1.908 39.827 38.000 -0.135 0.000 1.332 25 I HN 0.601 9.014 8.210 0.339 0.000 0.458 26 G N 1.792 110.656 108.800 0.107 0.000 2.692 26 G HA2 0.746 nan 3.960 nan 0.000 0.291 26 G HA3 0.746 nan 3.960 nan 0.000 0.291 26 G C -2.930 172.019 174.900 0.082 0.000 1.423 26 G CA -0.687 44.481 45.100 0.114 0.000 0.843 26 G HN -0.051 8.272 8.290 0.055 0.000 0.486 27 I N 0.065 120.658 120.570 0.038 0.000 2.355 27 I HA 0.347 nan 4.170 nan 0.000 0.288 27 I C -1.970 174.128 176.117 -0.031 0.000 0.999 27 I CA -0.906 60.419 61.300 0.041 0.000 1.163 27 I CB 2.124 40.154 38.000 0.051 0.000 1.316 27 I HN 0.419 8.628 8.210 -0.002 0.000 0.454 28 D N 9.177 129.609 120.400 0.054 0.000 2.329 28 D HA 0.350 nan 4.640 nan 0.000 0.232 28 D C -1.607 174.754 176.300 0.103 0.000 1.088 28 D CA -1.008 53.025 54.000 0.054 0.000 0.835 28 D CB 1.276 42.185 40.800 0.182 0.000 1.078 28 D HN 0.411 8.850 8.370 0.116 0.000 0.495 29 I N 2.494 123.090 120.570 0.044 0.000 2.371 29 I HA 0.113 nan 4.170 nan 0.000 0.282 29 I C -0.660 175.513 176.117 0.095 0.000 1.031 29 I CA -2.014 59.346 61.300 0.100 0.000 1.180 29 I CB -0.636 37.431 38.000 0.112 0.000 1.336 29 I HN 0.458 8.645 8.210 -0.038 0.000 0.467 30 K N 3.490 123.999 120.400 0.181 0.000 3.193 30 K HA -0.449 nan 4.320 nan 0.000 0.294 30 K C -1.654 175.023 176.600 0.129 0.000 1.185 30 K CA 1.591 58.011 56.287 0.221 0.000 0.866 30 K CB -1.144 31.428 32.500 0.121 0.000 1.227 30 K HN 0.668 9.047 8.250 0.216 0.000 0.467 31 S N -5.235 110.359 115.700 -0.176 0.000 2.537 31 S HA 0.180 nan 4.470 nan 0.000 0.271 31 S C -1.220 172.702 174.600 -1.130 0.000 1.148 31 S CA -1.598 56.214 58.200 -0.648 0.000 0.868 31 S CB 2.314 65.340 63.200 -0.290 0.000 1.115 31 S HN -0.867 7.331 8.310 -0.100 0.051 0.461 32 V N 0.870 119.957 119.914 -1.378 0.000 2.759 32 V HA -0.113 nan 4.120 nan 0.000 0.256 32 V C 0.404 176.297 176.094 -0.335 0.000 1.080 32 V CA 1.303 63.104 62.300 -0.831 0.000 1.101 32 V CB 0.375 31.898 31.823 -0.501 0.000 0.698 32 V HN 0.732 8.188 8.190 -1.223 0.000 0.477 33 R N 0.694 121.013 120.500 -0.301 0.000 2.272 33 R HA -0.017 nan 4.340 nan 0.000 0.334 33 R C -0.781 175.421 176.300 -0.165 0.000 1.117 33 R CA -0.762 55.232 56.100 -0.177 0.000 0.966 33 R CB -0.696 29.514 30.300 -0.151 0.000 1.049 33 R HN -0.647 7.344 8.270 -0.375 0.055 0.477 34 S N 4.377 120.006 115.700 -0.117 0.000 2.558 34 S HA -0.140 nan 4.470 nan 0.000 0.291 34 S C 0.468 174.973 174.600 -0.159 0.000 1.306 34 S CA 1.128 59.263 58.200 -0.108 0.000 1.056 34 S CB 0.455 63.635 63.200 -0.034 0.000 0.836 34 S HN -0.008 8.250 8.310 -0.086 0.000 0.504 35 K N 2.487 122.729 120.400 -0.263 0.000 2.217 35 K HA -0.087 nan 4.320 nan 0.000 0.202 35 K C -0.330 176.065 176.600 -0.342 0.000 1.051 35 K CA 0.687 56.729 56.287 -0.407 0.000 0.952 35 K CB 0.430 32.354 32.500 -0.960 0.000 0.736 35 K HN 0.492 8.583 8.250 -0.266 0.000 0.453 36 K N -2.853 117.403 120.400 -0.239 0.000 2.557 36 K HA 0.167 nan 4.320 nan 0.000 0.257 36 K C -2.534 174.066 176.600 -0.000 0.000 0.933 36 K CA -0.270 55.972 56.287 -0.076 0.000 0.820 36 K CB 3.358 35.847 32.500 -0.018 0.000 1.330 36 K HN -0.869 7.224 8.250 -0.216 0.028 0.432 37 T N 0.222 114.806 114.554 0.050 0.000 2.883 37 T HA 0.869 nan 4.350 nan 0.000 0.296 37 T C -1.376 173.417 174.700 0.155 0.000 1.117 37 T CA -2.410 59.758 62.100 0.114 0.000 1.006 37 T CB 2.913 71.830 68.868 0.083 0.000 1.191 37 T HN -0.146 8.122 8.240 0.046 0.000 0.508 38 A N 0.271 123.224 122.820 0.222 0.000 2.549 38 A HA 0.466 nan 4.320 nan 0.000 0.297 38 A C -2.068 175.721 177.584 0.342 0.000 1.061 38 A CA -1.163 51.011 52.037 0.229 0.000 0.690 38 A CB 3.433 22.530 19.000 0.161 0.000 1.287 38 A HN 0.699 9.004 8.150 0.259 0.000 0.402 39 K N 2.230 122.791 120.400 0.267 0.000 2.401 39 K HA -0.089 nan 4.320 nan 0.000 0.278 39 K C -1.135 175.641 176.600 0.294 0.000 1.018 39 K CA 0.502 56.903 56.287 0.189 0.000 0.981 39 K CB 0.566 32.847 32.500 -0.364 0.000 0.933 39 K HN 0.286 8.631 8.250 0.158 0.000 0.477 40 W N 7.929 129.318 121.300 0.149 0.000 2.538 40 W HA 0.181 nan 4.660 nan 0.000 0.322 40 W C -1.984 174.609 176.519 0.122 0.000 1.028 40 W CA -2.095 55.331 57.345 0.136 0.000 1.228 40 W CB 1.795 31.343 29.460 0.146 0.000 1.356 40 W HN 0.400 8.785 8.180 0.499 0.094 0.452 41 N N 9.612 128.313 118.700 0.001 0.000 2.807 41 N HA 0.022 nan 4.740 nan 0.000 0.259 41 N C -0.767 174.478 175.510 -0.443 0.000 1.149 41 N CA -0.460 52.476 53.050 -0.190 0.000 1.042 41 N CB -0.288 38.165 38.487 -0.056 0.000 1.367 41 N HN 0.183 8.708 8.380 0.242 0.000 0.516 42 M N 3.425 122.514 119.600 -0.853 0.000 2.260 42 M HA -0.163 nan 4.480 nan 0.000 0.348 42 M C -1.300 174.696 176.300 -0.506 0.000 1.342 42 M CA 0.529 55.249 55.300 -0.967 0.000 1.040 42 M CB 0.111 32.060 32.600 -1.084 0.000 1.810 42 M HN -0.347 7.480 8.290 -0.730 0.025 0.453 43 Q N 6.090 125.576 119.800 -0.524 0.000 2.394 43 Q HA 0.142 nan 4.340 nan 0.000 0.259 43 Q C -1.053 174.815 176.000 -0.220 0.000 1.021 43 Q CA -1.351 54.137 55.803 -0.525 0.000 0.805 43 Q CB 1.612 29.797 28.738 -0.923 0.000 1.226 43 Q HN -0.068 8.004 8.270 -0.329 0.000 0.476 44 N N 5.258 123.876 118.700 -0.138 0.000 2.411 44 N HA -0.333 nan 4.740 nan 0.000 0.265 44 N C 0.736 176.237 175.510 -0.014 0.000 1.266 44 N CA 1.683 54.710 53.050 -0.039 0.000 0.889 44 N CB -0.067 38.391 38.487 -0.048 0.000 1.069 44 N HN 0.728 9.004 8.380 -0.174 0.000 0.476 45 G N 6.204 115.033 108.800 0.048 0.000 2.179 45 G HA2 -0.519 nan 3.960 nan 0.000 0.260 45 G HA3 -0.519 nan 3.960 nan 0.000 0.260 45 G C -1.033 173.903 174.900 0.060 0.000 0.977 45 G CA 0.292 45.423 45.100 0.053 0.000 0.641 45 G HN 0.787 9.023 8.290 0.085 0.105 0.533 46 K N 0.824 121.270 120.400 0.077 0.000 2.123 46 K HA 0.337 nan 4.320 nan 0.000 0.259 46 K C -0.634 176.085 176.600 0.198 0.000 0.960 46 K CA -2.047 54.304 56.287 0.107 0.000 0.872 46 K CB 1.601 34.130 32.500 0.047 0.000 1.079 46 K HN -0.551 7.693 8.250 0.080 0.053 0.440 47 V N 1.363 121.338 119.914 0.103 0.000 2.446 47 V HA 0.200 nan 4.120 nan 0.000 0.276 47 V C 0.228 176.185 176.094 -0.228 0.000 1.030 47 V CA 0.520 62.787 62.300 -0.054 0.000 1.033 47 V CB -0.718 31.079 31.823 -0.042 0.000 0.993 47 V HN 0.299 8.541 8.190 0.088 0.000 0.477 48 G N 9.019 117.284 108.800 -0.891 0.000 2.521 48 G HA2 0.617 nan 3.960 nan 0.000 0.323 48 G HA3 0.617 nan 3.960 nan 0.000 0.323 48 G C -2.332 171.922 174.900 -1.076 0.000 1.211 48 G CA -1.498 42.821 45.100 -1.301 0.000 0.979 48 G HN 0.390 7.935 8.290 -1.241 0.000 0.490 49 T N 0.750 114.920 114.554 -0.639 0.000 2.881 49 T HA 0.671 nan 4.350 nan 0.000 0.290 49 T C -2.075 172.380 174.700 -0.408 0.000 1.000 49 T CA -0.221 61.609 62.100 -0.449 0.000 0.978 49 T CB 2.574 71.241 68.868 -0.335 0.000 0.997 49 T HN 0.143 8.049 8.240 -0.557 0.000 0.443 50 A N 5.032 127.484 122.820 -0.613 0.000 2.342 50 A HA 0.856 nan 4.320 nan 0.000 0.323 50 A C -2.146 175.042 177.584 -0.659 0.000 1.125 50 A CA -1.883 49.757 52.037 -0.662 0.000 0.785 50 A CB 2.629 20.994 19.000 -1.058 0.000 1.221 50 A HN 1.005 8.718 8.150 -0.727 0.000 0.463 51 H N 2.517 121.475 119.070 -0.187 0.000 2.547 51 H HA 0.660 nan 4.556 nan 0.000 0.342 51 H C -1.737 173.561 175.328 -0.051 0.000 1.048 51 H CA -1.417 54.574 56.048 -0.095 0.000 1.204 51 H CB 2.988 32.709 29.762 -0.068 0.000 1.493 51 H HN 0.556 8.756 8.280 -0.133 0.000 0.511 52 I N 5.113 125.735 120.570 0.087 0.000 2.465 52 I HA 0.682 nan 4.170 nan 0.000 0.291 52 I C -1.730 174.447 176.117 0.100 0.000 1.014 52 I CA -0.578 60.793 61.300 0.118 0.000 1.093 52 I CB 2.268 40.355 38.000 0.146 0.000 1.267 52 I HN 0.634 8.887 8.210 0.071 0.000 0.431 53 I N 1.256 121.849 120.570 0.039 0.000 2.769 53 I HA 0.987 nan 4.170 nan 0.000 0.298 53 I C -2.749 173.268 176.117 -0.166 0.000 1.128 53 I CA -2.158 59.084 61.300 -0.097 0.000 1.031 53 I CB 3.835 41.788 38.000 -0.078 0.000 1.235 53 I HN 0.601 8.854 8.210 0.072 0.000 0.423 54 Y N 4.414 124.361 120.300 -0.587 0.000 2.558 54 Y HA 0.457 nan 4.550 nan 0.000 0.333 54 Y C -3.224 172.435 175.900 -0.402 0.000 1.125 54 Y CA -0.749 57.026 58.100 -0.541 0.000 1.039 54 Y CB 4.020 41.960 38.460 -0.866 0.000 1.331 54 Y HN 0.002 8.006 8.280 -0.461 0.000 0.456 55 N N 2.553 120.637 118.700 -1.027 0.000 2.396 55 N HA 0.401 nan 4.740 nan 0.000 0.275 55 N C -0.121 174.858 175.510 -0.885 0.000 1.218 55 N CA -0.521 52.096 53.050 -0.721 0.000 0.812 55 N CB 3.395 41.665 38.487 -0.362 0.000 1.592 55 N HN -0.002 7.629 8.380 -1.249 0.000 0.480 56 S N -0.584 114.870 115.700 -0.410 0.000 2.515 56 S HA -0.142 nan 4.470 nan 0.000 0.231 56 S C 1.473 175.981 174.600 -0.154 0.000 0.987 56 S CA 2.864 60.952 58.200 -0.187 0.000 0.936 56 S CB 0.006 63.216 63.200 0.017 0.000 0.766 56 S HN 0.494 8.664 8.310 -0.234 0.000 0.528 57 V N 2.038 121.848 119.914 -0.173 0.000 2.302 57 V HA -0.261 nan 4.120 nan 0.000 0.243 57 V C 1.925 177.940 176.094 -0.131 0.000 1.036 57 V CA 3.217 65.446 62.300 -0.118 0.000 1.020 57 V CB -0.520 31.241 31.823 -0.104 0.000 0.657 57 V HN -0.357 7.860 8.190 -0.214 -0.155 0.453 58 D N -2.691 117.602 120.400 -0.179 0.000 2.224 58 D HA -0.027 nan 4.640 nan 0.000 0.205 58 D C 0.463 176.672 176.300 -0.152 0.000 0.965 58 D CA 0.667 54.576 54.000 -0.152 0.000 0.852 58 D CB 0.360 41.066 40.800 -0.156 0.000 0.947 58 D HN -0.116 8.482 8.370 -0.217 -0.358 0.494 59 K N -4.467 115.787 120.400 -0.245 0.000 3.148 59 K HA -0.467 nan 4.320 nan 0.000 0.267 59 K C -1.720 174.883 176.600 0.006 0.000 0.996 59 K CA 0.875 57.091 56.287 -0.118 0.000 0.737 59 K CB -2.770 29.743 32.500 0.022 0.000 1.308 59 K HN -0.035 7.962 8.250 -0.361 0.036 0.470 60 R N -1.846 118.617 120.500 -0.060 0.000 2.476 60 R HA 0.546 nan 4.340 nan 0.000 0.305 60 R C -2.645 173.772 176.300 0.196 0.000 0.965 60 R CA -0.825 55.304 56.100 0.048 0.000 0.867 60 R CB 2.411 32.697 30.300 -0.024 0.000 1.176 60 R HN -0.541 7.564 8.270 -0.276 0.000 0.447 61 L N 7.365 128.773 121.223 0.308 0.000 2.264 61 L HA 0.606 nan 4.340 nan 0.000 0.289 61 L C -2.337 174.663 176.870 0.216 0.000 1.044 61 L CA -0.892 54.145 54.840 0.329 0.000 0.807 61 L CB 2.087 44.343 42.059 0.328 0.000 1.192 61 L HN 0.735 9.120 8.230 0.259 0.000 0.425 62 S N 7.635 123.425 115.700 0.150 0.000 2.599 62 S HA 0.899 nan 4.470 nan 0.000 0.294 62 S C -2.414 172.252 174.600 0.110 0.000 1.094 62 S CA -1.116 57.153 58.200 0.116 0.000 0.931 62 S CB 3.453 66.693 63.200 0.066 0.000 1.093 62 S HN 0.579 8.965 8.310 0.126 0.000 0.488 63 A N 0.551 123.427 122.820 0.093 0.000 2.486 63 A HA 0.867 nan 4.320 nan 0.000 0.300 63 A C -2.649 174.962 177.584 0.045 0.000 1.048 63 A CA -0.776 51.306 52.037 0.075 0.000 0.696 63 A CB 3.110 22.155 19.000 0.074 0.000 1.278 63 A HN 0.475 8.678 8.150 0.088 0.000 0.405 64 V N 2.291 122.231 119.914 0.043 0.000 2.531 64 V HA 0.640 nan 4.120 nan 0.000 0.301 64 V C -1.498 174.598 176.094 0.004 0.000 1.034 64 V CA -0.784 61.542 62.300 0.043 0.000 0.865 64 V CB 2.619 34.486 31.823 0.073 0.000 0.995 64 V HN 0.564 8.788 8.190 0.056 0.000 0.424 65 V N 7.675 127.568 119.914 -0.035 0.000 2.495 65 V HA 0.765 nan 4.120 nan 0.000 0.298 65 V C -1.595 174.500 176.094 0.001 0.000 1.031 65 V CA -1.839 60.401 62.300 -0.100 0.000 0.871 65 V CB 1.563 33.212 31.823 -0.289 0.000 0.988 65 V HN 0.824 9.013 8.190 -0.001 0.000 0.432 66 S N 5.501 121.169 115.700 -0.055 0.000 2.618 66 S HA 0.434 nan 4.470 nan 0.000 0.277 66 S C -1.965 172.546 174.600 -0.150 0.000 1.138 66 S CA -1.862 56.344 58.200 0.010 0.000 0.844 66 S CB 3.494 66.722 63.200 0.047 0.000 1.127 66 S HN 0.525 8.744 8.310 -0.151 0.000 0.474 67 Y N -1.097 119.254 120.300 0.086 0.000 2.536 67 Y HA 0.367 nan 4.550 nan 0.000 0.347 67 Y C -2.066 173.850 175.900 0.026 0.000 1.000 67 Y CA -1.830 56.295 58.100 0.042 0.000 1.051 67 Y CB 2.404 40.901 38.460 0.061 0.000 1.259 67 Y HN 0.175 8.606 8.280 0.252 0.000 0.468 68 P HA -0.187 nan 4.420 nan 0.000 0.261 68 P C -1.210 176.149 177.300 0.099 0.000 1.165 68 P CA 1.453 64.618 63.100 0.107 0.000 0.759 68 P CB 0.108 31.856 31.700 0.079 0.000 0.772 69 N N -2.762 115.980 118.700 0.070 0.000 2.741 69 N HA -0.344 nan 4.740 nan 0.000 0.251 69 N C -1.169 174.375 175.510 0.057 0.000 1.112 69 N CA 1.113 54.193 53.050 0.050 0.000 0.750 69 N CB -0.902 37.605 38.487 0.033 0.000 1.119 69 N HN 0.278 8.698 8.380 0.066 0.000 0.561 70 A N -1.825 121.048 122.820 0.088 0.000 2.435 70 A HA 0.265 nan 4.320 nan 0.000 0.296 70 A C -1.709 175.936 177.584 0.103 0.000 1.147 70 A CA -0.806 51.289 52.037 0.097 0.000 0.775 70 A CB 2.427 21.514 19.000 0.145 0.000 1.340 70 A HN -0.664 7.515 8.150 0.105 0.034 0.427 71 D N 0.323 120.780 120.400 0.095 0.000 2.313 71 D HA 0.095 nan 4.640 nan 0.000 0.247 71 D C -0.502 175.877 176.300 0.132 0.000 1.094 71 D CA -0.034 54.019 54.000 0.090 0.000 0.925 71 D CB 1.502 42.342 40.800 0.067 0.000 1.188 71 D HN 0.031 8.453 8.370 0.086 0.000 0.430 72 S N 0.597 116.364 115.700 0.112 0.000 2.652 72 S HA 0.208 nan 4.470 nan 0.000 0.270 72 S C -1.273 173.409 174.600 0.136 0.000 1.243 72 S CA -0.246 58.030 58.200 0.126 0.000 0.999 72 S CB 1.159 64.409 63.200 0.085 0.000 0.973 72 S HN -0.020 8.340 8.310 0.085 0.000 0.544 73 A N 0.830 123.740 122.820 0.151 0.000 2.355 73 A HA 0.428 nan 4.320 nan 0.000 0.324 73 A C -2.478 175.156 177.584 0.084 0.000 1.117 73 A CA -1.279 50.844 52.037 0.143 0.000 0.785 73 A CB 2.691 21.823 19.000 0.220 0.000 1.254 73 A HN 0.253 8.491 8.150 0.147 0.000 0.453 74 T N 1.023 115.622 114.554 0.076 0.000 2.956 74 T HA 0.620 nan 4.350 nan 0.000 0.312 74 T C -1.799 172.945 174.700 0.073 0.000 1.151 74 T CA -0.182 61.955 62.100 0.060 0.000 1.024 74 T CB 2.535 71.433 68.868 0.051 0.000 1.140 74 T HN -0.097 8.196 8.240 0.088 0.000 0.473 75 V N 5.401 125.363 119.914 0.079 0.000 2.971 75 V HA 0.536 nan 4.120 nan 0.000 0.309 75 V C -2.871 173.294 176.094 0.119 0.000 1.130 75 V CA -1.519 60.842 62.300 0.101 0.000 0.964 75 V CB 4.034 35.919 31.823 0.104 0.000 1.029 75 V HN 0.437 8.669 8.190 0.072 0.000 0.427 76 S N 4.360 120.148 115.700 0.147 0.000 2.546 76 S HA 0.798 nan 4.470 nan 0.000 0.274 76 S C -2.321 172.445 174.600 0.276 0.000 1.121 76 S CA -0.345 57.957 58.200 0.171 0.000 0.887 76 S CB 3.194 66.463 63.200 0.114 0.000 1.094 76 S HN -0.112 8.287 8.310 0.149 0.000 0.474 77 Y N 2.127 122.482 120.300 0.091 0.000 2.433 77 Y HA 0.145 nan 4.550 nan 0.000 0.337 77 Y C -2.891 173.071 175.900 0.103 0.000 1.026 77 Y CA -0.761 57.393 58.100 0.090 0.000 1.037 77 Y CB 3.928 42.446 38.460 0.096 0.000 1.245 77 Y HN 0.843 9.290 8.280 0.279 0.000 0.443 78 D N 7.725 127.779 120.400 -0.578 0.000 2.338 78 D HA 0.151 nan 4.640 nan 0.000 0.255 78 D C -1.611 174.404 176.300 -0.475 0.000 1.237 78 D CA 1.484 55.256 54.000 -0.380 0.000 0.883 78 D CB -0.268 40.364 40.800 -0.280 0.000 1.087 78 D HN 0.122 8.085 8.370 -0.679 0.000 0.485 79 V N 5.197 125.035 119.914 -0.126 0.000 2.817 79 V HA 0.145 nan 4.120 nan 0.000 0.303 79 V C -2.528 173.670 176.094 0.174 0.000 1.151 79 V CA -1.469 60.838 62.300 0.012 0.000 0.929 79 V CB 4.603 36.519 31.823 0.155 0.000 1.030 79 V HN 0.345 8.544 8.190 0.014 0.000 0.427 80 D N 7.602 128.085 120.400 0.138 0.000 2.365 80 D HA 0.332 nan 4.640 nan 0.000 0.237 80 D C 1.098 177.500 176.300 0.170 0.000 1.190 80 D CA -0.788 53.329 54.000 0.195 0.000 0.867 80 D CB -0.226 40.644 40.800 0.117 0.000 1.050 80 D HN 0.218 8.639 8.370 0.084 0.000 0.491 81 L N 4.934 126.265 121.223 0.181 0.000 2.362 81 L HA -0.293 nan 4.340 nan 0.000 0.219 81 L C 1.247 178.168 176.870 0.084 0.000 1.134 81 L CA 2.080 56.952 54.840 0.054 0.000 0.807 81 L CB -0.148 41.822 42.059 -0.148 0.000 0.927 81 L HN 0.376 8.817 8.230 0.352 0.000 0.447 82 D N 0.454 120.925 120.400 0.120 0.000 2.263 82 D HA -0.230 nan 4.640 nan 0.000 0.208 82 D C 1.258 177.536 176.300 -0.038 0.000 0.971 82 D CA 2.719 56.735 54.000 0.027 0.000 0.867 82 D CB -0.629 40.183 40.800 0.020 0.000 0.929 82 D HN -0.258 8.367 8.370 0.193 -0.139 0.492 83 N N -3.204 115.502 118.700 0.009 0.000 2.280 83 N HA 0.123 nan 4.740 nan 0.000 0.192 83 N C 0.238 175.757 175.510 0.015 0.000 1.109 83 N CA 0.363 53.411 53.050 -0.003 0.000 0.855 83 N CB 1.122 39.619 38.487 0.016 0.000 0.974 83 N HN -0.450 7.920 8.380 0.049 0.039 0.482 84 V N -2.316 117.615 119.914 0.030 0.000 3.090 84 V HA 0.125 nan 4.120 nan 0.000 0.237 84 V C -0.319 175.796 176.094 0.035 0.000 1.209 84 V CA 1.054 63.379 62.300 0.042 0.000 1.209 84 V CB 1.786 33.649 31.823 0.066 0.000 0.971 84 V HN -0.401 7.618 8.190 0.031 0.189 0.477 85 L N -1.286 119.956 121.223 0.033 0.000 2.334 85 L HA 0.474 nan 4.340 nan 0.000 0.270 85 L C -1.669 175.221 176.870 0.034 0.000 1.018 85 L CA -2.296 52.567 54.840 0.039 0.000 0.811 85 L CB 1.208 43.294 42.059 0.045 0.000 1.271 85 L HN -0.263 7.986 8.230 0.032 0.000 0.443 86 P HA 0.022 nan 4.420 nan 0.000 0.271 86 P C -1.087 176.280 177.300 0.112 0.000 1.244 86 P CA -0.495 62.651 63.100 0.077 0.000 0.793 86 P CB 0.612 32.373 31.700 0.102 0.000 0.984 87 E N -2.901 117.392 120.200 0.154 0.000 2.358 87 E HA -0.125 nan 4.350 nan 0.000 0.195 87 E C -0.336 176.281 176.600 0.028 0.000 1.010 87 E CA 0.982 57.479 56.400 0.161 0.000 0.856 87 E CB 0.256 30.135 29.700 0.298 0.000 0.795 87 E HN 0.269 8.731 8.360 0.170 0.000 0.504 88 W N -2.384 119.027 121.300 0.186 0.000 2.417 88 W HA 0.297 nan 4.660 nan 0.000 0.315 88 W C -1.297 175.270 176.519 0.079 0.000 1.045 88 W CA -1.131 56.289 57.345 0.126 0.000 1.221 88 W CB 1.326 30.811 29.460 0.041 0.000 1.309 88 W HN -0.744 7.640 8.180 0.390 0.030 0.453 89 V N -1.661 118.425 119.914 0.288 0.000 3.158 89 V HA 0.839 nan 4.120 nan 0.000 0.311 89 V C -2.019 174.143 176.094 0.113 0.000 1.181 89 V CA -3.169 59.220 62.300 0.148 0.000 1.054 89 V CB 3.634 35.493 31.823 0.061 0.000 1.085 89 V HN 0.927 9.299 8.190 0.304 0.000 0.446 90 R N -1.503 119.008 120.500 0.019 0.000 2.803 90 R HA 0.655 nan 4.340 nan 0.000 0.276 90 R C -1.431 174.753 176.300 -0.193 0.000 0.978 90 R CA -1.219 54.864 56.100 -0.029 0.000 0.939 90 R CB 3.978 34.265 30.300 -0.022 0.000 1.179 90 R HN 0.434 8.705 8.270 0.001 0.000 0.472 91 V N -4.423 115.352 119.914 -0.233 0.000 2.769 91 V HA 1.055 nan 4.120 nan 0.000 0.312 91 V C -1.755 174.150 176.094 -0.314 0.000 1.061 91 V CA -3.631 58.405 62.300 -0.441 0.000 0.931 91 V CB 2.806 34.379 31.823 -0.417 0.000 1.010 91 V HN 0.471 8.614 8.190 -0.078 0.000 0.433 92 G N 0.346 108.680 108.800 -0.776 0.000 2.548 92 G HA2 0.829 nan 3.960 nan 0.000 0.301 92 G HA3 0.829 nan 3.960 nan 0.000 0.301 92 G C -3.282 171.182 174.900 -0.727 0.000 1.349 92 G CA 0.411 45.167 45.100 -0.573 0.000 0.792 92 G HN 0.233 7.757 8.290 -1.277 0.000 0.481 93 L N -2.281 118.627 121.223 -0.525 0.000 2.362 93 L HA 0.854 nan 4.340 nan 0.000 0.271 93 L C -2.080 174.732 176.870 -0.097 0.000 1.002 93 L CA -1.251 53.334 54.840 -0.425 0.000 0.818 93 L CB 3.766 45.361 42.059 -0.773 0.000 1.298 93 L HN 0.378 8.349 8.230 -0.431 0.000 0.420 94 S N 0.650 116.303 115.700 -0.078 0.000 2.564 94 S HA 0.867 nan 4.470 nan 0.000 0.274 94 S C -2.498 172.026 174.600 -0.126 0.000 1.124 94 S CA -1.805 56.335 58.200 -0.100 0.000 0.869 94 S CB 2.881 65.960 63.200 -0.201 0.000 1.105 94 S HN 0.596 8.830 8.310 -0.128 0.000 0.472 95 A N 2.529 125.281 122.820 -0.113 0.000 2.612 95 A HA 0.910 nan 4.320 nan 0.000 0.293 95 A C -2.817 174.729 177.584 -0.063 0.000 1.075 95 A CA -0.507 51.482 52.037 -0.079 0.000 0.680 95 A CB 3.526 22.486 19.000 -0.066 0.000 1.279 95 A HN 0.538 8.618 8.150 -0.117 0.000 0.411 96 S N -1.930 113.749 115.700 -0.035 0.000 2.618 96 S HA 0.929 nan 4.470 nan 0.000 0.277 96 S C -1.068 173.531 174.600 -0.001 0.000 1.138 96 S CA -1.839 56.345 58.200 -0.026 0.000 0.844 96 S CB 2.731 65.913 63.200 -0.030 0.000 1.127 96 S HN 0.029 8.328 8.310 -0.020 0.000 0.474 97 T N -4.865 109.686 114.554 -0.005 0.000 2.916 97 T HA 0.854 nan 4.350 nan 0.000 0.292 97 T C -0.725 173.967 174.700 -0.013 0.000 1.064 97 T CA -2.392 59.713 62.100 0.007 0.000 1.011 97 T CB 3.726 72.601 68.868 0.013 0.000 1.152 97 T HN 0.470 8.700 8.240 -0.016 0.000 0.510 98 G N -0.695 108.094 108.800 -0.020 0.000 3.359 98 G HA2 0.454 nan 3.960 nan 0.000 0.187 98 G HA3 0.454 nan 3.960 nan 0.000 0.187 98 G C 0.127 174.984 174.900 -0.072 0.000 1.294 98 G CA 0.286 45.357 45.100 -0.047 0.000 0.769 98 G HN 0.220 8.482 8.290 -0.002 0.027 0.733 99 L N 0.362 121.515 121.223 -0.118 0.000 2.072 99 L HA -0.128 nan 4.340 nan 0.000 0.205 99 L C 0.210 176.899 176.870 -0.302 0.000 1.079 99 L CA 2.443 57.147 54.840 -0.227 0.000 0.752 99 L CB -0.018 41.854 42.059 -0.313 0.000 0.906 99 L HN 0.126 8.291 8.230 -0.107 0.000 0.436 100 Y N -4.357 115.871 120.300 -0.120 0.000 2.354 100 Y HA 0.250 nan 4.550 nan 0.000 0.322 100 Y C -0.784 175.099 175.900 -0.029 0.000 1.253 100 Y CA -0.736 57.334 58.100 -0.050 0.000 1.272 100 Y CB 1.634 40.072 38.460 -0.036 0.000 1.255 100 Y HN -0.812 7.483 8.280 0.025 0.000 0.500 101 K N -0.678 119.825 120.400 0.172 0.000 2.430 101 K HA 0.555 nan 4.320 nan 0.000 0.268 101 K C -1.850 174.816 176.600 0.110 0.000 1.043 101 K CA -1.863 54.486 56.287 0.103 0.000 0.899 101 K CB 3.988 36.519 32.500 0.052 0.000 1.472 101 K HN -0.177 8.389 8.250 0.220 -0.184 0.451 102 E N -4.579 115.672 120.200 0.085 0.000 2.396 102 E HA 0.248 nan 4.350 nan 0.000 0.280 102 E C -1.377 175.266 176.600 0.072 0.000 1.065 102 E CA -1.006 55.447 56.400 0.088 0.000 0.831 102 E CB 3.102 32.868 29.700 0.109 0.000 1.272 102 E HN 0.048 8.449 8.360 0.067 0.000 0.443 103 T N -3.842 110.758 114.554 0.077 0.000 2.907 103 T HA 0.171 nan 4.350 nan 0.000 0.298 103 T C 0.402 175.154 174.700 0.086 0.000 1.017 103 T CA -0.801 61.339 62.100 0.068 0.000 1.118 103 T CB 0.172 69.083 68.868 0.071 0.000 0.948 103 T HN 0.534 8.825 8.240 0.085 0.000 0.531 104 N N 5.111 123.847 118.700 0.061 0.000 2.976 104 N HA 0.337 nan 4.740 nan 0.000 0.255 104 N C -1.384 174.159 175.510 0.056 0.000 1.312 104 N CA -0.321 52.770 53.050 0.069 0.000 0.897 104 N CB 1.155 39.654 38.487 0.019 0.000 1.184 104 N HN 0.013 8.414 8.380 0.034 0.000 0.497 105 T N 4.997 119.616 114.554 0.108 0.000 2.875 105 T HA 0.640 nan 4.350 nan 0.000 0.284 105 T C -1.220 173.559 174.700 0.132 0.000 0.995 105 T CA -0.268 61.880 62.100 0.080 0.000 1.060 105 T CB 1.215 70.138 68.868 0.091 0.000 0.967 105 T HN -0.281 8.056 8.240 0.161 0.000 0.476 106 I N 4.873 125.475 120.570 0.054 0.000 2.382 106 I HA 0.503 nan 4.170 nan 0.000 0.286 106 I C -0.537 175.698 176.117 0.197 0.000 1.002 106 I CA -2.696 58.676 61.300 0.119 0.000 1.135 106 I CB -0.085 37.873 38.000 -0.070 0.000 1.288 106 I HN 0.942 9.129 8.210 -0.038 0.000 0.448 107 L N 8.636 130.039 121.223 0.299 0.000 2.408 107 L HA 0.105 nan 4.340 nan 0.000 0.215 107 L C -0.543 176.606 176.870 0.466 0.000 1.081 107 L CA 1.186 56.229 54.840 0.339 0.000 0.840 107 L CB 0.659 42.846 42.059 0.213 0.000 1.002 107 L HN 0.451 8.860 8.230 0.299 0.000 0.468 108 S N -4.880 111.115 115.700 0.492 0.000 2.565 108 S HA 0.380 nan 4.470 nan 0.000 0.269 108 S C -2.424 172.565 174.600 0.647 0.000 1.153 108 S CA -0.350 58.142 58.200 0.486 0.000 0.835 108 S CB 2.404 65.775 63.200 0.285 0.000 1.122 108 S HN -0.727 7.855 8.310 0.452 0.000 0.462 109 W N 1.815 123.369 121.300 0.423 0.000 3.615 109 W HA 0.415 nan 4.660 nan 0.000 0.319 109 W C -2.808 173.912 176.519 0.335 0.000 1.172 109 W CA -0.500 57.117 57.345 0.454 0.000 1.240 109 W CB 3.335 33.164 29.460 0.615 0.000 1.313 109 W HN 0.625 9.155 8.180 0.584 0.000 0.487 110 S N 4.871 120.689 115.700 0.198 0.000 2.570 110 S HA 0.924 nan 4.470 nan 0.000 0.286 110 S C -2.523 171.838 174.600 -0.399 0.000 1.099 110 S CA -1.163 56.879 58.200 -0.265 0.000 0.913 110 S CB 3.353 66.494 63.200 -0.098 0.000 1.085 110 S HN 0.694 9.261 8.310 0.428 0.000 0.480 111 F N 0.653 119.970 119.950 -1.055 0.000 2.608 111 F HA 0.523 nan 4.527 nan 0.000 0.309 111 F C -2.745 172.727 175.800 -0.547 0.000 1.103 111 F CA -0.343 57.152 58.000 -0.842 0.000 0.954 111 F CB 4.039 42.247 39.000 -1.320 0.000 1.267 111 F HN 0.420 8.034 8.300 -1.142 0.000 0.444 112 T N 8.496 122.476 114.554 -0.956 0.000 2.916 112 T HA 0.521 nan 4.350 nan 0.000 0.298 112 T C -2.534 171.656 174.700 -0.851 0.000 1.031 112 T CA -0.489 61.241 62.100 -0.617 0.000 0.993 112 T CB 2.922 71.630 68.868 -0.266 0.000 1.045 112 T HN 0.656 8.209 8.240 -1.145 0.000 0.454 113 S N 3.346 118.773 115.700 -0.455 0.000 2.521 113 S HA 0.698 nan 4.470 nan 0.000 0.295 113 S C -2.215 172.356 174.600 -0.047 0.000 1.098 113 S CA -1.542 56.547 58.200 -0.185 0.000 0.999 113 S CB 2.016 65.246 63.200 0.049 0.000 1.034 113 S HN 0.881 9.042 8.310 -0.248 0.000 0.483 114 K N 6.365 126.753 120.400 -0.020 0.000 2.427 114 K HA 0.795 nan 4.320 nan 0.000 0.252 114 K C -1.798 174.783 176.600 -0.031 0.000 0.931 114 K CA -0.767 55.502 56.287 -0.030 0.000 0.793 114 K CB 3.952 36.419 32.500 -0.055 0.000 1.211 114 K HN 0.631 8.886 8.250 0.008 0.000 0.426 115 L N 3.628 124.817 121.223 -0.056 0.000 2.342 115 L HA 0.556 nan 4.340 nan 0.000 0.276 115 L C -1.696 175.120 176.870 -0.089 0.000 0.997 115 L CA -0.851 53.927 54.840 -0.102 0.000 0.838 115 L CB 1.955 43.910 42.059 -0.174 0.000 1.224 115 L HN 0.979 9.183 8.230 -0.044 0.000 0.416 116 K N 4.608 124.956 120.400 -0.087 0.000 2.293 116 K HA 0.501 nan 4.320 nan 0.000 0.267 116 K C -1.536 175.014 176.600 -0.083 0.000 1.010 116 K CA -1.316 54.928 56.287 -0.070 0.000 0.875 116 K CB 1.819 34.284 32.500 -0.058 0.000 1.106 116 K HN 0.886 9.082 8.250 -0.090 0.000 0.450 117 S N 3.413 119.069 115.700 -0.073 0.000 2.632 117 S HA 0.189 nan 4.470 nan 0.000 0.267 117 S C 0.857 175.423 174.600 -0.056 0.000 1.276 117 S CA -0.970 57.183 58.200 -0.079 0.000 0.998 117 S CB 1.418 64.578 63.200 -0.067 0.000 0.953 117 S HN 0.108 8.383 8.310 -0.057 0.000 0.547 118 N N 2.381 121.047 118.700 -0.057 0.000 2.494 118 N HA -0.092 nan 4.740 nan 0.000 0.182 118 N C 0.501 175.991 175.510 -0.034 0.000 1.076 118 N CA 1.192 54.217 53.050 -0.042 0.000 0.908 118 N CB 0.370 38.832 38.487 -0.041 0.000 0.967 118 N HN -0.130 8.207 8.380 -0.072 0.000 0.449 119 S N 1.322 117.002 115.700 -0.033 0.000 2.576 119 S HA -0.021 nan 4.470 nan 0.000 0.276 119 S C -0.772 173.815 174.600 -0.022 0.000 1.339 119 S CA 1.086 59.269 58.200 -0.029 0.000 1.039 119 S CB 1.242 64.428 63.200 -0.024 0.000 0.902 119 S HN -0.768 7.463 8.310 -0.038 0.057 0.516 120 T N 2.118 116.645 114.554 -0.044 0.000 2.870 120 T HA 0.020 nan 4.350 nan 0.000 0.300 120 T C -0.291 174.403 174.700 -0.010 0.000 0.989 120 T CA 0.559 62.621 62.100 -0.064 0.000 1.139 120 T CB -0.073 68.698 68.868 -0.161 0.000 0.920 120 T HN 0.249 8.456 8.240 -0.056 0.000 0.537 121 H N 0.834 119.890 119.070 -0.023 0.000 2.819 121 H HA -0.416 nan 4.556 nan 0.000 0.315 121 H C -1.538 173.778 175.328 -0.021 0.000 1.242 121 H CA 0.091 56.126 56.048 -0.022 0.000 1.157 121 H CB -0.871 28.880 29.762 -0.017 0.000 1.451 121 H HN 0.622 9.007 8.280 0.175 0.000 0.430 122 E N 0.612 120.855 120.200 0.072 0.000 2.346 122 E HA 0.296 nan 4.350 nan 0.000 0.239 122 E C -2.093 174.509 176.600 0.004 0.000 0.943 122 E CA -0.844 55.574 56.400 0.030 0.000 0.751 122 E CB 1.576 31.282 29.700 0.011 0.000 1.241 122 E HN -0.164 8.232 8.360 0.061 0.000 0.423 123 T N 5.674 120.229 114.554 0.001 0.000 2.807 123 T HA 0.544 nan 4.350 nan 0.000 0.279 123 T C -1.089 173.609 174.700 -0.004 0.000 0.993 123 T CA -0.704 61.387 62.100 -0.015 0.000 0.970 123 T CB 1.439 70.292 68.868 -0.025 0.000 0.950 123 T HN 0.169 8.416 8.240 0.011 0.000 0.441 124 N N 6.210 124.906 118.700 -0.007 0.000 2.372 124 N HA 0.362 nan 4.740 nan 0.000 0.291 124 N C -2.200 173.323 175.510 0.021 0.000 1.024 124 N CA -0.727 52.335 53.050 0.021 0.000 0.873 124 N CB 2.973 41.478 38.487 0.031 0.000 1.206 124 N HN 0.596 8.960 8.380 -0.027 0.000 0.486 125 A N 2.177 125.023 122.820 0.044 0.000 2.515 125 A HA 0.663 nan 4.320 nan 0.000 0.298 125 A C -2.222 175.418 177.584 0.093 0.000 1.059 125 A CA -0.724 51.338 52.037 0.042 0.000 0.698 125 A CB 2.719 21.721 19.000 0.004 0.000 1.289 125 A HN 0.113 8.299 8.150 0.060 0.000 0.404 126 L N 1.746 123.036 121.223 0.112 0.000 2.386 126 L HA 0.491 nan 4.340 nan 0.000 0.271 126 L C -2.353 174.601 176.870 0.140 0.000 0.993 126 L CA -0.208 54.739 54.840 0.178 0.000 0.819 126 L CB 3.865 46.098 42.059 0.291 0.000 1.294 126 L HN 0.465 8.739 8.230 0.073 0.000 0.414 127 H N 5.530 124.603 119.070 0.006 0.000 2.934 127 H HA 0.561 nan 4.556 nan 0.000 0.340 127 H C -1.702 173.566 175.328 -0.100 0.000 1.008 127 H CA -0.790 55.184 56.048 -0.123 0.000 1.317 127 H CB 2.075 31.757 29.762 -0.133 0.000 1.670 127 H HN 0.011 8.397 8.280 0.177 0.000 0.516 128 F N 2.604 122.034 119.950 -0.867 0.000 2.577 128 F HA 0.352 nan 4.527 nan 0.000 0.318 128 F C -2.540 172.603 175.800 -1.094 0.000 1.065 128 F CA -2.112 55.276 58.000 -1.020 0.000 0.929 128 F CB 3.453 41.719 39.000 -1.222 0.000 1.237 128 F HN 0.374 8.045 8.300 -1.048 0.000 0.468 129 M N 0.592 119.783 119.600 -0.683 0.000 2.271 129 M HA 0.451 nan 4.480 nan 0.000 0.285 129 M C -1.914 174.102 176.300 -0.473 0.000 1.059 129 M CA -0.256 54.765 55.300 -0.464 0.000 0.940 129 M CB 3.443 35.870 32.600 -0.289 0.000 1.636 129 M HN -0.072 7.826 8.290 -0.654 0.000 0.460 130 F N 5.429 125.325 119.950 -0.089 0.000 2.403 130 F HA 0.343 nan 4.527 nan 0.000 0.355 130 F C -0.984 174.661 175.800 -0.259 0.000 1.119 130 F CA -0.692 57.133 58.000 -0.293 0.000 1.007 130 F CB 0.967 39.615 39.000 -0.587 0.000 1.194 130 F HN 0.997 9.246 8.300 0.093 0.107 0.443 131 N N 3.086 121.754 118.700 -0.052 0.000 2.254 131 N HA 0.024 nan 4.740 nan 0.000 0.190 131 N C -1.253 174.248 175.510 -0.016 0.000 1.107 131 N CA 0.716 53.771 53.050 0.009 0.000 0.869 131 N CB 1.404 39.908 38.487 0.028 0.000 0.983 131 N HN 0.529 8.867 8.380 -0.070 0.000 0.487 132 Q N -1.173 118.542 119.800 -0.142 0.000 2.320 132 Q HA 0.213 nan 4.340 nan 0.000 0.272 132 Q C -1.725 174.224 176.000 -0.084 0.000 1.023 132 Q CA -0.437 55.344 55.803 -0.036 0.000 0.855 132 Q CB 2.611 31.364 28.738 0.025 0.000 1.367 132 Q HN -0.846 7.267 8.270 -0.201 0.036 0.406 133 F N 2.960 122.982 119.950 0.120 0.000 2.572 133 F HA 0.491 nan 4.527 nan 0.000 0.342 133 F C -0.449 175.391 175.800 0.068 0.000 1.064 133 F CA -1.846 56.212 58.000 0.095 0.000 1.008 133 F CB 2.636 41.663 39.000 0.046 0.000 1.303 133 F HN 0.106 8.606 8.300 0.484 0.091 0.492 134 S N 0.357 116.202 115.700 0.242 0.000 2.537 134 S HA 0.297 nan 4.470 nan 0.000 0.301 134 S C 0.195 174.866 174.600 0.119 0.000 1.092 134 S CA -1.442 56.845 58.200 0.145 0.000 1.048 134 S CB 1.730 65.006 63.200 0.127 0.000 1.053 134 S HN 0.107 8.862 8.310 0.288 -0.272 0.501 135 K N 3.484 123.929 120.400 0.076 0.000 2.148 135 K HA -0.239 nan 4.320 nan 0.000 0.204 135 K C -0.621 176.001 176.600 0.036 0.000 1.050 135 K CA 2.664 58.980 56.287 0.049 0.000 0.942 135 K CB 0.243 32.763 32.500 0.034 0.000 0.724 135 K HN 0.409 8.701 8.250 0.070 0.000 0.446 136 D N -2.577 117.845 120.400 0.037 0.000 2.514 136 D HA 0.082 nan 4.640 nan 0.000 0.267 136 D C -1.353 174.963 176.300 0.028 0.000 1.165 136 D CA -1.411 52.600 54.000 0.019 0.000 0.958 136 D CB -0.789 40.016 40.800 0.009 0.000 0.992 136 D HN -0.293 8.089 8.370 0.045 0.015 0.506 137 Q N 2.886 122.710 119.800 0.040 0.000 2.553 137 Q HA 0.048 nan 4.340 nan 0.000 0.221 137 Q C 0.552 176.556 176.000 0.007 0.000 1.219 137 Q CA -1.142 54.700 55.803 0.065 0.000 0.955 137 Q CB -0.439 28.362 28.738 0.104 0.000 1.399 137 Q HN 0.081 8.370 8.270 0.032 0.000 0.551 138 K N 5.343 125.719 120.400 -0.040 0.000 2.504 138 K HA -0.158 nan 4.320 nan 0.000 0.195 138 K C -0.403 176.024 176.600 -0.288 0.000 1.036 138 K CA 1.587 57.782 56.287 -0.153 0.000 0.984 138 K CB -0.213 32.185 32.500 -0.171 0.000 0.788 138 K HN -0.181 8.058 8.250 -0.019 0.000 0.488 139 D N -3.749 116.557 120.400 -0.157 0.000 2.368 139 D HA 0.038 nan 4.640 nan 0.000 0.218 139 D C -1.393 174.852 176.300 -0.091 0.000 1.112 139 D CA -0.463 53.400 54.000 -0.227 0.000 0.834 139 D CB -0.940 39.805 40.800 -0.091 0.000 0.953 139 D HN -0.236 8.061 8.370 -0.021 0.060 0.505 140 L N -1.294 119.932 121.223 0.005 0.000 2.342 140 L HA 0.625 nan 4.340 nan 0.000 0.271 140 L C -0.735 176.183 176.870 0.080 0.000 1.008 140 L CA -1.234 53.651 54.840 0.075 0.000 0.818 140 L CB 2.933 45.028 42.059 0.059 0.000 1.296 140 L HN -0.739 7.407 8.230 -0.029 0.066 0.427 141 I N 2.998 123.630 120.570 0.103 0.000 2.312 141 I HA 0.158 nan 4.170 nan 0.000 0.290 141 I C -1.508 174.637 176.117 0.047 0.000 1.008 141 I CA -0.734 60.616 61.300 0.084 0.000 1.226 141 I CB 1.537 39.581 38.000 0.073 0.000 1.371 141 I HN 0.730 9.009 8.210 0.114 0.000 0.468 142 L N 7.105 128.340 121.223 0.020 0.000 2.295 142 L HA 0.493 nan 4.340 nan 0.000 0.285 142 L C -1.052 175.811 176.870 -0.011 0.000 1.035 142 L CA -0.810 54.025 54.840 -0.008 0.000 0.806 142 L CB 0.880 42.923 42.059 -0.027 0.000 1.214 142 L HN 0.339 8.582 8.230 0.021 0.000 0.426 143 Q N 1.786 121.573 119.800 -0.021 0.000 2.394 143 Q HA 0.332 nan 4.340 nan 0.000 0.273 143 Q C 0.000 175.973 176.000 -0.044 0.000 1.089 143 Q CA -1.431 54.355 55.803 -0.029 0.000 0.812 143 Q CB 4.001 32.722 28.738 -0.027 0.000 1.353 143 Q HN 0.676 8.929 8.270 -0.028 0.000 0.438 144 G N 3.124 111.897 108.800 -0.044 0.000 2.561 144 G HA2 -0.488 nan 3.960 nan 0.000 0.289 144 G HA3 -0.488 nan 3.960 nan 0.000 0.289 144 G C -0.623 174.250 174.900 -0.045 0.000 1.169 144 G CA 1.479 46.549 45.100 -0.049 0.000 0.980 144 G HN 0.416 8.683 8.290 -0.039 0.000 0.550 145 D N 4.330 124.700 120.400 -0.050 0.000 2.340 145 D HA 0.120 nan 4.640 nan 0.000 0.217 145 D C -0.607 175.661 176.300 -0.054 0.000 1.081 145 D CA -0.288 53.685 54.000 -0.046 0.000 0.842 145 D CB 0.129 40.904 40.800 -0.042 0.000 0.934 145 D HN -0.074 8.263 8.370 -0.055 0.000 0.511 146 A N -0.283 122.498 122.820 -0.065 0.000 2.511 146 A HA 0.025 nan 4.320 nan 0.000 0.242 146 A C -0.382 177.154 177.584 -0.080 0.000 1.069 146 A CA 0.917 52.903 52.037 -0.086 0.000 0.763 146 A CB 0.272 19.213 19.000 -0.099 0.000 1.001 146 A HN -0.751 7.296 8.150 -0.062 0.065 0.498 147 T N -0.217 114.282 114.554 -0.091 0.000 2.906 147 T HA 0.414 nan 4.350 nan 0.000 0.295 147 T C -1.356 173.280 174.700 -0.107 0.000 1.075 147 T CA -1.621 60.434 62.100 -0.076 0.000 1.005 147 T CB 2.926 71.764 68.868 -0.049 0.000 1.136 147 T HN 0.160 8.338 8.240 -0.103 0.000 0.498 148 T N -3.054 111.456 114.554 -0.074 0.000 2.924 148 T HA 0.607 nan 4.350 nan 0.000 0.291 148 T C 0.384 175.090 174.700 0.010 0.000 1.045 148 T CA -2.554 59.506 62.100 -0.066 0.000 1.015 148 T CB 2.363 71.225 68.868 -0.010 0.000 1.103 148 T HN 0.388 8.602 8.240 -0.043 0.000 0.496 149 G N 1.347 110.184 108.800 0.062 0.000 2.213 149 G HA2 -0.318 nan 3.960 nan 0.000 0.226 149 G HA3 -0.318 nan 3.960 nan 0.000 0.226 149 G C -0.234 174.705 174.900 0.065 0.000 0.992 149 G CA 0.311 45.462 45.100 0.085 0.000 0.632 149 G HN 0.185 8.512 8.290 0.062 0.000 0.511 150 T N 5.043 119.620 114.554 0.039 0.000 2.775 150 T HA 0.010 nan 4.350 nan 0.000 0.281 150 T C -0.284 174.449 174.700 0.055 0.000 0.908 150 T CA 1.158 63.279 62.100 0.035 0.000 1.123 150 T CB -0.942 67.933 68.868 0.013 0.000 0.879 150 T HN -0.168 8.016 8.240 0.016 0.065 0.547 151 D N 5.771 126.208 120.400 0.063 0.000 2.870 151 D HA -0.401 nan 4.640 nan 0.000 0.228 151 D C 0.071 176.435 176.300 0.108 0.000 1.147 151 D CA 0.999 55.044 54.000 0.075 0.000 0.757 151 D CB -1.082 39.758 40.800 0.067 0.000 1.091 151 D HN 0.376 8.780 8.370 0.056 0.000 0.429 152 G N -4.217 104.660 108.800 0.128 0.000 2.179 152 G HA2 -0.553 nan 3.960 nan 0.000 0.257 152 G HA3 -0.553 nan 3.960 nan 0.000 0.257 152 G C -0.934 174.146 174.900 0.300 0.000 1.010 152 G CA 0.535 45.752 45.100 0.196 0.000 0.736 152 G HN -0.137 8.120 8.290 0.107 0.098 0.513 153 N N -1.447 117.373 118.700 0.199 0.000 2.432 153 N HA 0.779 nan 4.740 nan 0.000 0.292 153 N C -2.333 173.103 175.510 -0.123 0.000 1.193 153 N CA -1.300 51.841 53.050 0.151 0.000 0.878 153 N CB 2.945 41.485 38.487 0.089 0.000 1.252 153 N HN -0.490 7.806 8.380 0.127 0.160 0.520 154 L N 1.030 121.986 121.223 -0.445 0.000 2.282 154 L HA 0.465 nan 4.340 nan 0.000 0.288 154 L C -1.911 174.782 176.870 -0.295 0.000 1.033 154 L CA -1.237 53.222 54.840 -0.636 0.000 0.807 154 L CB 2.017 43.353 42.059 -1.205 0.000 1.209 154 L HN 0.570 8.607 8.230 -0.322 0.000 0.423 155 E N 6.661 126.740 120.200 -0.201 0.000 2.073 155 E HA 0.402 nan 4.350 nan 0.000 0.269 155 E C 0.329 176.858 176.600 -0.119 0.000 0.917 155 E CA -1.193 55.139 56.400 -0.113 0.000 0.757 155 E CB 0.357 30.017 29.700 -0.066 0.000 1.111 155 E HN 0.547 8.783 8.360 -0.207 0.000 0.410 156 L N 3.281 124.436 121.223 -0.113 0.000 2.179 156 L HA -0.178 nan 4.340 nan 0.000 0.208 156 L C -0.665 176.159 176.870 -0.076 0.000 1.096 156 L CA 2.608 57.380 54.840 -0.113 0.000 0.779 156 L CB 0.175 42.158 42.059 -0.125 0.000 0.922 156 L HN 0.116 8.289 8.230 -0.095 0.000 0.443 157 T N -8.343 106.181 114.554 -0.050 0.000 2.924 157 T HA 0.180 nan 4.350 nan 0.000 0.291 157 T C -0.930 173.754 174.700 -0.027 0.000 1.045 157 T CA -2.714 59.364 62.100 -0.037 0.000 1.015 157 T CB 2.815 71.669 68.868 -0.023 0.000 1.103 157 T HN -0.888 7.328 8.240 -0.041 0.000 0.496 158 R N 2.225 122.711 120.500 -0.024 0.000 2.502 158 R HA -0.054 nan 4.340 nan 0.000 0.292 158 R C -1.184 175.110 176.300 -0.009 0.000 0.998 158 R CA 1.255 57.344 56.100 -0.019 0.000 1.056 158 R CB 0.703 30.991 30.300 -0.019 0.000 0.939 158 R HN 0.315 8.569 8.270 -0.026 0.000 0.411 159 V N 4.359 124.270 119.914 -0.006 0.000 2.487 159 V HA 0.361 nan 4.120 nan 0.000 0.298 159 V C -0.652 175.442 176.094 0.001 0.000 1.028 159 V CA -1.684 60.617 62.300 0.002 0.000 0.860 159 V CB 1.626 33.453 31.823 0.006 0.000 0.991 159 V HN 0.117 8.301 8.190 -0.011 0.000 0.427 160 S N 6.373 122.075 115.700 0.003 0.000 2.632 160 S HA 0.319 nan 4.470 nan 0.000 0.271 160 S C 1.688 176.292 174.600 0.006 0.000 1.260 160 S CA -0.813 57.389 58.200 0.002 0.000 1.010 160 S CB 2.353 65.554 63.200 0.001 0.000 0.965 160 S HN 0.706 9.020 8.310 0.006 0.000 0.534 161 S N 3.664 119.367 115.700 0.005 0.000 2.426 161 S HA -0.409 nan 4.470 nan 0.000 0.253 161 S C 0.438 175.045 174.600 0.010 0.000 1.104 161 S CA 2.711 60.916 58.200 0.007 0.000 1.158 161 S CB -0.563 62.640 63.200 0.006 0.000 1.043 161 S HN 0.720 9.032 8.310 0.003 0.000 0.443 162 N N -1.087 117.619 118.700 0.010 0.000 2.626 162 N HA -0.102 nan 4.740 nan 0.000 0.193 162 N C 0.357 175.876 175.510 0.015 0.000 1.213 162 N CA -0.163 52.894 53.050 0.012 0.000 0.914 162 N CB -0.373 38.120 38.487 0.010 0.000 0.994 162 N HN -0.295 8.074 8.380 0.008 0.016 0.447 163 G N 0.240 109.050 108.800 0.016 0.000 2.176 163 G HA2 -0.359 nan 3.960 nan 0.000 0.253 163 G HA3 -0.359 nan 3.960 nan 0.000 0.253 163 G C -0.480 174.433 174.900 0.022 0.000 0.979 163 G CA 0.232 45.345 45.100 0.021 0.000 0.641 163 G HN 0.159 8.266 8.290 0.014 0.191 0.530 164 S N 2.112 117.823 115.700 0.018 0.000 2.528 164 S HA 0.333 nan 4.470 nan 0.000 0.277 164 S C -1.584 173.027 174.600 0.019 0.000 1.297 164 S CA -1.984 56.228 58.200 0.020 0.000 1.052 164 S CB 0.298 63.507 63.200 0.015 0.000 0.917 164 S HN -0.637 7.628 8.310 0.015 0.055 0.492 165 P HA 0.084 nan 4.420 nan 0.000 0.271 165 P C -1.518 175.791 177.300 0.016 0.000 1.216 165 P CA -0.141 62.974 63.100 0.025 0.000 0.776 165 P CB 0.479 32.203 31.700 0.039 0.000 0.881 166 Q N 2.287 122.092 119.800 0.008 0.000 2.266 166 Q HA 0.306 nan 4.340 nan 0.000 0.261 166 Q C 0.356 176.353 176.000 -0.005 0.000 0.985 166 Q CA -1.942 53.860 55.803 -0.002 0.000 0.873 166 Q CB 2.664 31.396 28.738 -0.008 0.000 1.306 166 Q HN -0.056 8.218 8.270 0.007 0.000 0.447 167 G N -1.774 107.017 108.800 -0.015 0.000 2.588 167 G HA2 -0.044 nan 3.960 nan 0.000 0.281 167 G HA3 -0.044 nan 3.960 nan 0.000 0.281 167 G C -0.746 174.137 174.900 -0.029 0.000 1.236 167 G CA -0.914 44.171 45.100 -0.024 0.000 0.969 167 G HN 0.024 8.303 8.290 -0.018 0.000 0.504 168 S N -1.467 114.212 115.700 -0.036 0.000 3.348 168 S HA -0.469 nan 4.470 nan 0.000 0.366 168 S C -1.075 173.505 174.600 -0.032 0.000 0.953 168 S CA 1.482 59.660 58.200 -0.036 0.000 1.255 168 S CB -0.941 62.236 63.200 -0.040 0.000 0.906 168 S HN -0.069 8.099 8.310 -0.041 0.118 0.495 169 S N -1.041 114.641 115.700 -0.029 0.000 2.536 169 S HA 0.275 nan 4.470 nan 0.000 0.298 169 S C -2.672 171.905 174.600 -0.038 0.000 1.083 169 S CA -1.446 56.735 58.200 -0.031 0.000 0.995 169 S CB 2.183 65.368 63.200 -0.025 0.000 1.058 169 S HN -0.576 7.719 8.310 -0.025 0.000 0.488 170 V N 3.134 123.019 119.914 -0.048 0.000 2.808 170 V HA 0.796 nan 4.120 nan 0.000 0.308 170 V C -2.304 173.748 176.094 -0.070 0.000 1.099 170 V CA -1.589 60.674 62.300 -0.062 0.000 0.920 170 V CB 4.174 35.956 31.823 -0.069 0.000 1.014 170 V HN -0.072 8.090 8.190 -0.047 0.000 0.425 171 G N 6.661 115.413 108.800 -0.081 0.000 2.718 171 G HA2 0.826 nan 3.960 nan 0.000 0.295 171 G HA3 0.826 nan 3.960 nan 0.000 0.295 171 G C -3.403 171.440 174.900 -0.094 0.000 1.421 171 G CA 0.014 45.065 45.100 -0.082 0.000 0.902 171 G HN 0.441 8.679 8.290 -0.088 0.000 0.501 172 R N -1.314 119.141 120.500 -0.076 0.000 2.740 172 R HA 0.909 nan 4.340 nan 0.000 0.273 172 R C -2.513 173.770 176.300 -0.030 0.000 0.998 172 R CA -1.503 54.573 56.100 -0.040 0.000 0.900 172 R CB 5.322 35.623 30.300 0.001 0.000 1.223 172 R HN 0.593 8.823 8.270 -0.067 0.000 0.466 173 A N 1.354 124.153 122.820 -0.035 0.000 2.359 173 A HA 0.915 nan 4.320 nan 0.000 0.303 173 A C -2.609 175.013 177.584 0.063 0.000 1.066 173 A CA -1.019 51.007 52.037 -0.019 0.000 0.730 173 A CB 2.457 21.396 19.000 -0.102 0.000 1.211 173 A HN 0.669 8.796 8.150 -0.038 0.000 0.439 174 L N 1.636 122.945 121.223 0.143 0.000 2.354 174 L HA 0.825 nan 4.340 nan 0.000 0.269 174 L C -1.460 175.575 176.870 0.275 0.000 1.005 174 L CA -1.244 53.705 54.840 0.181 0.000 0.819 174 L CB 3.689 45.791 42.059 0.072 0.000 1.311 174 L HN 0.556 8.858 8.230 0.119 0.000 0.423 175 F N 2.331 122.340 119.950 0.098 0.000 2.471 175 F HA -0.039 nan 4.527 nan 0.000 0.353 175 F C -0.069 175.729 175.800 -0.003 0.000 1.113 175 F CA 0.022 57.958 58.000 -0.107 0.000 1.262 175 F CB 1.760 40.444 39.000 -0.527 0.000 1.146 175 F HN -0.140 8.406 8.300 0.409 0.000 0.578 176 Y N 8.290 128.147 120.300 -0.739 0.000 2.097 176 Y HA -0.450 nan 4.550 nan 0.000 0.282 176 Y C -0.767 174.888 175.900 -0.410 0.000 1.152 176 Y CA 3.714 61.497 58.100 -0.529 0.000 1.136 176 Y CB 0.484 38.605 38.460 -0.565 0.000 0.975 176 Y HN 0.372 8.097 8.280 -0.773 0.091 0.498 177 A N -3.018 119.530 122.820 -0.453 0.000 2.440 177 A HA 0.133 nan 4.320 nan 0.000 0.251 177 A C -2.397 175.221 177.584 0.058 0.000 1.089 177 A CA -2.259 49.706 52.037 -0.121 0.000 0.779 177 A CB -0.799 18.254 19.000 0.087 0.000 1.022 177 A HN -0.113 7.414 8.150 -1.038 0.000 0.492 178 P HA 0.015 nan 4.420 nan 0.000 0.268 178 P C -1.583 175.985 177.300 0.446 0.000 1.208 178 P CA -0.087 63.149 63.100 0.226 0.000 0.777 178 P CB 0.370 32.162 31.700 0.153 0.000 0.875 179 V N 0.808 120.987 119.914 0.442 0.000 2.555 179 V HA 0.285 nan 4.120 nan 0.000 0.302 179 V C -1.246 174.993 176.094 0.241 0.000 1.038 179 V CA -1.278 61.248 62.300 0.378 0.000 0.887 179 V CB 3.258 35.247 31.823 0.278 0.000 0.991 179 V HN 0.701 9.032 8.190 0.400 0.099 0.434 180 H N 7.668 126.637 119.070 -0.169 0.000 2.640 180 H HA 0.348 nan 4.556 nan 0.000 0.297 180 H C -0.196 174.973 175.328 -0.265 0.000 1.073 180 H CA -0.904 54.703 56.048 -0.736 0.000 1.305 180 H CB 0.410 29.571 29.762 -1.002 0.000 1.404 180 H HN 0.294 8.679 8.280 0.175 0.000 0.459 181 I N 1.028 121.562 120.570 -0.060 0.000 3.976 181 I HA 0.235 nan 4.170 nan 0.000 0.337 181 I C -1.518 174.649 176.117 0.084 0.000 1.359 181 I CA -0.697 60.636 61.300 0.054 0.000 1.098 181 I CB 1.449 39.546 38.000 0.162 0.000 1.027 181 I HN 0.747 8.830 8.210 -0.037 0.105 0.394 182 W N 1.194 122.333 121.300 -0.269 0.000 3.213 182 W HA 0.208 nan 4.660 nan 0.000 0.318 182 W C -2.818 173.470 176.519 -0.385 0.000 1.248 182 W CA -0.360 56.860 57.345 -0.208 0.000 1.187 182 W CB 3.318 32.742 29.460 -0.061 0.000 1.403 182 W HN -0.728 7.367 8.180 -0.143 0.000 0.556 183 E N 1.523 120.971 120.200 -1.254 0.000 2.392 183 E HA 0.215 nan 4.350 nan 0.000 0.279 183 E C 0.369 175.885 176.600 -1.807 0.000 0.964 183 E CA -1.379 54.286 56.400 -1.224 0.000 0.777 183 E CB 3.058 32.376 29.700 -0.637 0.000 1.249 183 E HN -0.086 7.359 8.360 -1.526 0.000 0.449 184 S N 2.589 117.469 115.700 -1.367 0.000 2.383 184 S HA -0.308 nan 4.470 nan 0.000 0.229 184 S C 0.787 175.160 174.600 -0.378 0.000 1.030 184 S CA 2.984 60.749 58.200 -0.726 0.000 1.002 184 S CB -0.213 62.900 63.200 -0.145 0.000 0.829 184 S HN 0.610 8.381 8.310 -0.898 0.000 0.467 185 S N -0.681 114.824 115.700 -0.326 0.000 2.634 185 S HA 0.056 nan 4.470 nan 0.000 0.221 185 S C -0.849 173.628 174.600 -0.205 0.000 0.952 185 S CA -0.293 57.792 58.200 -0.192 0.000 0.930 185 S CB 0.109 63.232 63.200 -0.128 0.000 0.780 185 S HN -0.520 7.577 8.310 -0.355 0.000 0.498 186 A N 1.515 124.151 122.820 -0.306 0.000 2.366 186 A HA 0.182 nan 4.320 nan 0.000 0.272 186 A C 0.003 177.501 177.584 -0.144 0.000 1.135 186 A CA 0.466 52.361 52.037 -0.238 0.000 0.804 186 A CB 0.637 19.449 19.000 -0.313 0.000 1.064 186 A HN -0.590 7.219 8.150 -0.456 0.067 0.499 187 V N -1.667 118.188 119.914 -0.098 0.000 2.685 187 V HA 0.297 nan 4.120 nan 0.000 0.244 187 V C -0.477 175.582 176.094 -0.057 0.000 1.054 187 V CA 1.116 63.378 62.300 -0.063 0.000 1.076 187 V CB 0.668 32.461 31.823 -0.051 0.000 0.725 187 V HN 0.362 8.493 8.190 -0.098 0.000 0.467 188 V N -0.547 119.327 119.914 -0.068 0.000 2.733 188 V HA 0.516 nan 4.120 nan 0.000 0.306 188 V C -2.946 173.111 176.094 -0.062 0.000 1.084 188 V CA -1.323 60.939 62.300 -0.063 0.000 0.905 188 V CB 3.504 35.286 31.823 -0.069 0.000 1.010 188 V HN -0.711 7.433 8.190 -0.078 0.000 0.424 189 A N 7.745 130.544 122.820 -0.034 0.000 2.331 189 A HA 1.026 nan 4.320 nan 0.000 0.320 189 A C -2.472 175.130 177.584 0.030 0.000 1.138 189 A CA -2.070 49.973 52.037 0.009 0.000 0.790 189 A CB 2.198 21.246 19.000 0.080 0.000 1.206 189 A HN 0.888 9.021 8.150 -0.030 0.000 0.470 190 S N 1.565 117.289 115.700 0.040 0.000 2.588 190 S HA 1.140 nan 4.470 nan 0.000 0.275 190 S C -1.703 172.971 174.600 0.123 0.000 1.130 190 S CA -1.788 56.420 58.200 0.014 0.000 0.855 190 S CB 2.729 65.875 63.200 -0.091 0.000 1.116 190 S HN 0.602 8.929 8.310 0.029 0.000 0.472 191 F N -3.651 116.330 119.950 0.053 0.000 2.643 191 F HA 0.968 nan 4.527 nan 0.000 0.314 191 F C -2.742 172.992 175.800 -0.109 0.000 1.096 191 F CA -1.832 56.101 58.000 -0.112 0.000 0.953 191 F CB 3.534 42.544 39.000 0.015 0.000 1.345 191 F HN 0.355 8.506 8.300 -0.247 0.000 0.468 192 E N -1.306 118.903 120.200 0.015 0.000 2.290 192 E HA 0.594 nan 4.350 nan 0.000 0.274 192 E C -2.681 173.943 176.600 0.039 0.000 0.889 192 E CA -1.219 55.185 56.400 0.007 0.000 0.760 192 E CB 4.575 34.224 29.700 -0.086 0.000 1.206 192 E HN 0.366 8.563 8.360 -0.273 0.000 0.419 193 A N 4.748 127.635 122.820 0.111 0.000 2.414 193 A HA 0.938 nan 4.320 nan 0.000 0.306 193 A C -2.285 175.346 177.584 0.078 0.000 1.054 193 A CA -1.399 50.682 52.037 0.072 0.000 0.724 193 A CB 3.890 22.741 19.000 -0.249 0.000 1.267 193 A HN 0.722 8.939 8.150 0.112 0.000 0.418 194 T N 3.136 117.797 114.554 0.179 0.000 2.916 194 T HA 0.991 nan 4.350 nan 0.000 0.298 194 T C -2.215 172.687 174.700 0.336 0.000 1.031 194 T CA -0.085 62.067 62.100 0.087 0.000 0.993 194 T CB 2.399 71.296 68.868 0.049 0.000 1.045 194 T HN 0.341 8.740 8.240 0.265 0.000 0.454 195 F N 0.444 120.436 119.950 0.071 0.000 2.631 195 F HA 0.845 nan 4.527 nan 0.000 0.308 195 F C -2.613 173.264 175.800 0.128 0.000 1.097 195 F CA -2.009 56.096 58.000 0.175 0.000 0.952 195 F CB 2.721 41.818 39.000 0.162 0.000 1.307 195 F HN 0.565 8.649 8.300 -0.362 0.000 0.450 196 T N -2.194 112.545 114.554 0.309 0.000 2.888 196 T HA 0.870 nan 4.350 nan 0.000 0.284 196 T C -1.551 173.312 174.700 0.271 0.000 1.017 196 T CA -2.392 59.755 62.100 0.079 0.000 1.022 196 T CB 1.560 70.429 68.868 0.001 0.000 1.013 196 T HN 0.133 8.618 8.240 0.408 0.000 0.465 197 F N -1.916 118.131 119.950 0.163 0.000 2.626 197 F HA 1.019 nan 4.527 nan 0.000 0.311 197 F C -2.771 173.129 175.800 0.166 0.000 1.088 197 F CA -2.430 55.689 58.000 0.198 0.000 0.949 197 F CB 3.004 42.164 39.000 0.267 0.000 1.322 197 F HN 0.116 7.939 8.300 -0.795 0.000 0.461 198 L N 0.325 121.738 121.223 0.317 0.000 2.342 198 L HA 0.587 nan 4.340 nan 0.000 0.276 198 L C -1.970 175.094 176.870 0.324 0.000 0.997 198 L CA -1.154 53.834 54.840 0.246 0.000 0.838 198 L CB 2.513 44.663 42.059 0.151 0.000 1.224 198 L HN 0.392 8.832 8.230 0.350 0.000 0.416 199 I N 6.245 127.052 120.570 0.396 0.000 2.330 199 I HA 0.337 nan 4.170 nan 0.000 0.289 199 I C -2.071 174.165 176.117 0.199 0.000 1.001 199 I CA -0.500 60.981 61.300 0.302 0.000 1.193 199 I CB 1.274 39.492 38.000 0.363 0.000 1.345 199 I HN 0.341 8.831 8.210 0.467 0.000 0.461 200 K N 8.485 128.970 120.400 0.141 0.000 2.426 200 K HA 0.516 nan 4.320 nan 0.000 0.254 200 K C -2.333 174.316 176.600 0.081 0.000 0.936 200 K CA -1.541 54.803 56.287 0.095 0.000 0.801 200 K CB 3.101 35.650 32.500 0.081 0.000 1.139 200 K HN 0.280 8.615 8.250 0.141 0.000 0.424 201 S N 5.135 120.875 115.700 0.066 0.000 2.547 201 S HA 0.543 nan 4.470 nan 0.000 0.281 201 S C -1.732 172.897 174.600 0.049 0.000 1.118 201 S CA -3.662 54.577 58.200 0.066 0.000 0.947 201 S CB 1.034 64.283 63.200 0.081 0.000 1.053 201 S HN -0.051 8.599 8.310 0.054 -0.308 0.482 202 P HA 0.148 nan 4.420 nan 0.000 0.242 202 P C -1.090 176.238 177.300 0.047 0.000 1.197 202 P CA 0.408 63.532 63.100 0.039 0.000 0.765 202 P CB 0.270 31.992 31.700 0.037 0.000 0.936 203 D N 1.177 121.620 120.400 0.071 0.000 2.332 203 D HA 0.177 nan 4.640 nan 0.000 0.252 203 D C -0.153 176.166 176.300 0.033 0.000 1.050 203 D CA -0.770 53.288 54.000 0.096 0.000 0.970 203 D CB 1.005 41.925 40.800 0.200 0.000 1.141 203 D HN -0.370 7.970 8.370 0.077 0.076 0.485 204 S N -0.853 114.838 115.700 -0.015 0.000 2.489 204 S HA -0.037 nan 4.470 nan 0.000 0.228 204 S C -0.743 173.620 174.600 -0.396 0.000 0.995 204 S CA 2.092 60.163 58.200 -0.214 0.000 0.934 204 S CB 0.663 63.678 63.200 -0.309 0.000 0.771 204 S HN 0.350 8.687 8.310 0.045 0.000 0.522 205 H N 0.383 119.478 119.070 0.041 0.000 2.569 205 H HA 0.408 nan 4.556 nan 0.000 0.247 205 H C -2.824 172.545 175.328 0.069 0.000 1.346 205 H CA -3.364 52.661 56.048 -0.038 0.000 1.502 205 H CB 0.387 30.011 29.762 -0.230 0.000 1.512 205 H HN -0.316 8.014 8.280 0.146 0.037 0.502 206 P HA -0.052 nan 4.420 nan 0.000 0.270 206 P C -2.031 175.411 177.300 0.237 0.000 1.223 206 P CA -0.105 63.103 63.100 0.180 0.000 0.785 206 P CB 0.755 32.522 31.700 0.111 0.000 0.923 207 A N 0.410 123.351 122.820 0.202 0.000 2.604 207 A HA 0.277 nan 4.320 nan 0.000 0.295 207 A C -1.632 176.019 177.584 0.112 0.000 1.067 207 A CA -0.449 51.691 52.037 0.171 0.000 0.683 207 A CB 3.317 22.346 19.000 0.047 0.000 1.281 207 A HN -0.550 7.600 8.150 0.175 0.104 0.407 208 D N -1.590 118.862 120.400 0.088 0.000 2.482 208 D HA 0.322 nan 4.640 nan 0.000 0.251 208 D C -0.248 176.116 176.300 0.107 0.000 1.073 208 D CA 1.195 55.254 54.000 0.099 0.000 0.892 208 D CB 4.104 44.933 40.800 0.049 0.000 1.202 208 D HN 0.404 8.815 8.370 0.067 0.000 0.496 209 G N -2.323 106.526 108.800 0.081 0.000 2.356 209 G HA2 0.101 nan 3.960 nan 0.000 0.300 209 G HA3 0.101 nan 3.960 nan 0.000 0.300 209 G C -3.355 171.551 174.900 0.011 0.000 1.331 209 G CA 0.108 45.250 45.100 0.070 0.000 0.905 209 G HN -0.794 7.549 8.290 0.062 -0.016 0.587 210 I N -0.587 119.963 120.570 -0.033 0.000 2.569 210 I HA 0.763 nan 4.170 nan 0.000 0.296 210 I C -2.491 173.588 176.117 -0.064 0.000 1.028 210 I CA -2.027 59.224 61.300 -0.082 0.000 1.082 210 I CB 3.801 41.719 38.000 -0.136 0.000 1.264 210 I HN 0.343 8.530 8.210 -0.038 0.000 0.429 211 A N 4.297 127.077 122.820 -0.066 0.000 2.449 211 A HA 0.784 nan 4.320 nan 0.000 0.302 211 A C -2.625 174.967 177.584 0.013 0.000 1.048 211 A CA -1.766 50.279 52.037 0.014 0.000 0.708 211 A CB 3.698 22.711 19.000 0.022 0.000 1.274 211 A HN 0.777 8.863 8.150 -0.105 0.000 0.410 212 F N 3.870 123.811 119.950 -0.016 0.000 2.404 212 F HA 0.795 nan 4.527 nan 0.000 0.345 212 F C -2.604 173.270 175.800 0.125 0.000 1.110 212 F CA -2.101 55.868 58.000 -0.051 0.000 1.130 212 F CB 1.857 40.936 39.000 0.132 0.000 1.129 212 F HN 0.023 8.505 8.300 0.303 0.000 0.500 213 F N 4.061 123.440 119.950 -0.953 0.000 2.650 213 F HA 0.954 nan 4.527 nan 0.000 0.320 213 F C -2.724 172.588 175.800 -0.814 0.000 1.091 213 F CA -2.994 54.575 58.000 -0.717 0.000 0.962 213 F CB 3.700 42.463 39.000 -0.395 0.000 1.363 213 F HN 0.751 8.336 8.300 -1.192 0.000 0.482 214 I N 0.103 120.437 120.570 -0.394 0.000 2.499 214 I HA 0.599 nan 4.170 nan 0.000 0.288 214 I C -1.742 174.364 176.117 -0.019 0.000 1.048 214 I CA -1.088 60.010 61.300 -0.336 0.000 1.062 214 I CB 2.351 40.199 38.000 -0.255 0.000 1.238 214 I HN 0.518 8.671 8.210 -0.095 0.000 0.426 215 S N 5.143 120.853 115.700 0.016 0.000 2.697 215 S HA 0.634 nan 4.470 nan 0.000 0.289 215 S C -1.016 173.618 174.600 0.057 0.000 1.149 215 S CA -1.992 56.270 58.200 0.103 0.000 0.850 215 S CB 2.983 66.323 63.200 0.234 0.000 1.151 215 S HN 0.705 8.955 8.310 -0.100 0.000 0.491 216 N N -0.818 117.915 118.700 0.056 0.000 2.416 216 N HA -0.028 nan 4.740 nan 0.000 0.246 216 N C 1.677 177.215 175.510 0.047 0.000 1.260 216 N CA 0.301 53.383 53.050 0.054 0.000 0.897 216 N CB 0.100 38.610 38.487 0.039 0.000 1.110 216 N HN -0.283 8.126 8.380 0.049 0.000 0.439 217 I N -5.920 114.678 120.570 0.045 0.000 2.423 217 I HA -0.382 nan 4.170 nan 0.000 0.254 217 I C -0.114 175.995 176.117 -0.013 0.000 1.151 217 I CA 3.210 64.519 61.300 0.015 0.000 1.421 217 I CB -0.779 37.220 38.000 -0.002 0.000 1.079 217 I HN 0.433 8.681 8.210 0.064 0.000 0.431 218 D N -3.140 117.253 120.400 -0.012 0.000 2.358 218 D HA -0.069 nan 4.640 nan 0.000 0.224 218 D C -0.182 176.110 176.300 -0.014 0.000 1.123 218 D CA -1.650 52.336 54.000 -0.024 0.000 0.833 218 D CB -0.983 39.800 40.800 -0.028 0.000 0.946 218 D HN -0.462 7.867 8.370 -0.001 0.041 0.505 219 S N 1.522 117.226 115.700 0.006 0.000 2.560 219 S HA -0.095 nan 4.470 nan 0.000 0.284 219 S C -1.262 173.326 174.600 -0.021 0.000 1.327 219 S CA 1.183 59.380 58.200 -0.005 0.000 1.055 219 S CB 0.656 63.879 63.200 0.037 0.000 0.868 219 S HN -0.551 7.701 8.310 0.024 0.073 0.506 220 S N 5.044 120.708 115.700 -0.060 0.000 2.627 220 S HA 0.124 nan 4.470 nan 0.000 0.283 220 S C -0.519 174.010 174.600 -0.118 0.000 1.127 220 S CA -1.625 56.533 58.200 -0.070 0.000 0.863 220 S CB 2.750 65.919 63.200 -0.052 0.000 1.121 220 S HN -0.287 8.161 8.310 -0.074 -0.182 0.479 221 I N 1.650 122.147 120.570 -0.121 0.000 2.664 221 I HA -0.155 nan 4.170 nan 0.000 0.284 221 I C -1.432 174.613 176.117 -0.120 0.000 1.154 221 I CA -1.272 59.938 61.300 -0.149 0.000 1.402 221 I CB -0.500 37.427 38.000 -0.120 0.000 1.395 221 I HN 0.148 8.301 8.210 -0.096 0.000 0.545 222 P HA 0.029 nan 4.420 nan 0.000 0.269 222 P C -1.213 176.046 177.300 -0.069 0.000 1.209 222 P CA -0.402 62.642 63.100 -0.093 0.000 0.776 222 P CB 0.515 32.157 31.700 -0.097 0.000 0.876 223 S N 3.162 118.833 115.700 -0.049 0.000 2.537 223 S HA -0.196 nan 4.470 nan 0.000 0.286 223 S C 0.865 175.446 174.600 -0.033 0.000 1.299 223 S CA 1.663 59.839 58.200 -0.039 0.000 1.067 223 S CB -0.261 62.921 63.200 -0.030 0.000 0.864 223 S HN 0.233 8.516 8.310 -0.045 0.000 0.494 224 G N 6.572 115.352 108.800 -0.033 0.000 2.176 224 G HA2 -0.247 nan 3.960 nan 0.000 0.252 224 G HA3 -0.247 nan 3.960 nan 0.000 0.252 224 G C -0.334 174.551 174.900 -0.025 0.000 1.024 224 G CA 0.381 45.465 45.100 -0.026 0.000 0.755 224 G HN 0.338 8.607 8.290 -0.036 0.000 0.507 225 S N -1.912 113.765 115.700 -0.038 0.000 2.622 225 S HA 0.110 nan 4.470 nan 0.000 0.236 225 S C -0.075 174.502 174.600 -0.038 0.000 0.956 225 S CA -0.205 57.974 58.200 -0.035 0.000 0.971 225 S CB 0.923 64.082 63.200 -0.068 0.000 0.782 225 S HN -0.280 8.000 8.310 -0.050 0.000 0.468 226 T N -2.060 112.472 114.554 -0.036 0.000 2.667 226 T HA 0.099 nan 4.350 nan 0.000 0.305 226 T C 1.199 175.886 174.700 -0.022 0.000 1.022 226 T CA -0.294 61.786 62.100 -0.034 0.000 0.995 226 T CB 0.232 69.079 68.868 -0.035 0.000 1.026 226 T HN -0.497 7.647 8.240 -0.034 0.075 0.527 227 G N 1.696 110.482 108.800 -0.023 0.000 2.622 227 G HA2 -0.527 nan 3.960 nan 0.000 0.307 227 G HA3 -0.527 nan 3.960 nan 0.000 0.307 227 G C 0.349 175.251 174.900 0.003 0.000 1.226 227 G CA 1.740 46.828 45.100 -0.020 0.000 0.997 227 G HN -0.003 8.272 8.290 -0.026 0.000 0.551 228 R N 2.797 123.303 120.500 0.011 0.000 2.237 228 R HA -0.123 nan 4.340 nan 0.000 0.219 228 R C 1.027 177.367 176.300 0.067 0.000 1.080 228 R CA 2.283 58.411 56.100 0.046 0.000 0.995 228 R CB -0.574 29.755 30.300 0.049 0.000 0.875 228 R HN 0.266 8.534 8.270 -0.003 0.000 0.462 229 L N -3.133 118.126 121.223 0.061 0.000 2.611 229 L HA 0.108 nan 4.340 nan 0.000 0.229 229 L C -0.417 176.518 176.870 0.110 0.000 1.137 229 L CA -0.665 54.248 54.840 0.121 0.000 0.901 229 L CB -0.015 42.103 42.059 0.098 0.000 1.098 229 L HN -0.725 7.484 8.230 0.034 0.042 0.456 230 L N -4.468 116.780 121.223 0.042 0.000 4.312 230 L HA -0.503 nan 4.340 nan 0.000 0.427 230 L C 0.306 177.106 176.870 -0.116 0.000 1.149 230 L CA 0.738 55.569 54.840 -0.016 0.000 0.978 230 L CB -2.346 39.728 42.059 0.025 0.000 1.963 230 L HN -0.244 7.933 8.230 0.039 0.076 0.970 231 G N -5.675 103.043 108.800 -0.138 0.000 2.179 231 G HA2 -0.400 nan 3.960 nan 0.000 0.260 231 G HA3 -0.400 nan 3.960 nan 0.000 0.260 231 G C -0.176 174.501 174.900 -0.373 0.000 0.977 231 G CA 0.905 45.875 45.100 -0.216 0.000 0.641 231 G HN 0.162 8.355 8.290 -0.086 0.046 0.533 232 L N -2.172 118.783 121.223 -0.447 0.000 2.526 232 L HA 0.203 nan 4.340 nan 0.000 0.210 232 L C -0.277 176.030 176.870 -0.939 0.000 1.048 232 L CA 0.689 55.029 54.840 -0.834 0.000 0.852 232 L CB 1.308 42.693 42.059 -1.124 0.000 1.128 232 L HN -0.590 7.401 8.230 -0.291 0.065 0.482 233 F N -2.615 117.256 119.950 -0.132 0.000 2.480 233 F HA 0.265 nan 4.527 nan 0.000 0.329 233 F C -1.903 173.852 175.800 -0.076 0.000 1.091 233 F CA -2.748 55.197 58.000 -0.092 0.000 0.972 233 F CB 0.553 39.512 39.000 -0.068 0.000 1.150 233 F HN -0.721 7.485 8.300 -0.156 0.000 0.467 234 P HA -0.119 nan 4.420 nan 0.000 0.219 234 P C -1.704 175.630 177.300 0.057 0.000 1.150 234 P CA 1.450 64.579 63.100 0.047 0.000 0.814 234 P CB 0.205 31.920 31.700 0.026 0.000 0.787 235 D N -3.037 117.412 120.400 0.082 0.000 2.664 235 D HA 0.018 nan 4.640 nan 0.000 0.292 235 D C -1.222 175.085 176.300 0.011 0.000 1.214 235 D CA -1.767 52.255 54.000 0.037 0.000 0.932 235 D CB 1.356 42.165 40.800 0.015 0.000 1.420 235 D HN -0.782 7.670 8.370 0.137 0.000 0.471 236 A N -2.091 120.718 122.820 -0.019 0.000 2.734 236 A HA 0.147 nan 4.320 nan 0.000 0.279 236 A C -0.737 176.799 177.584 -0.079 0.000 1.386 236 A CA -0.419 51.584 52.037 -0.056 0.000 0.987 236 A CB -0.904 18.075 19.000 -0.035 0.000 1.041 236 A HN 0.403 8.546 8.150 -0.011 0.000 0.569 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 nan 4.740 nan 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 237 N HN 0.000 8.429 8.380 -0.076 -0.095 0.667