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 1val_1_D 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N 1.602 121.991 120.400 -0.019 0.000 2.378 2 D HA 0.394 5.036 4.640 0.003 0.000 0.238 2 D C -0.200 176.099 176.300 -0.002 0.000 1.180 2 D CA 0.857 54.844 54.000 -0.021 0.000 0.895 2 D CB 0.352 41.114 40.800 -0.062 0.000 1.192 2 D HN 0.420 nan 8.370 nan 0.000 0.438 3 T N 2.013 116.579 114.554 0.019 0.000 2.738 3 T HA 0.379 4.731 4.350 0.003 0.000 0.298 3 T C 0.277 175.000 174.700 0.038 0.000 0.962 3 T CA -0.647 61.482 62.100 0.047 0.000 0.972 3 T CB 0.503 69.414 68.868 0.071 0.000 0.928 3 T HN 0.121 nan 8.240 nan 0.000 0.474 4 I N 3.458 124.053 120.570 0.041 0.000 2.441 4 I HA 0.507 4.678 4.170 0.003 0.000 0.295 4 I C -0.342 175.847 176.117 0.120 0.000 0.994 4 I CA -1.133 60.178 61.300 0.018 0.000 1.144 4 I CB 1.875 39.739 38.000 -0.227 0.000 1.314 4 I HN 0.314 nan 8.210 nan 0.000 0.445 5 V N 4.978 124.962 119.914 0.116 0.000 2.462 5 V HA 0.769 4.891 4.120 0.003 0.000 0.288 5 V C -0.055 176.140 176.094 0.170 0.000 1.020 5 V CA -0.414 61.973 62.300 0.145 0.000 0.857 5 V CB 1.536 33.426 31.823 0.112 0.000 1.013 5 V HN 0.931 nan 8.190 nan 0.000 0.431 6 A N 4.281 127.233 122.820 0.220 0.000 2.515 6 A HA 0.956 5.278 4.320 0.003 0.000 0.296 6 A C -1.261 176.480 177.584 0.261 0.000 1.094 6 A CA -0.679 51.508 52.037 0.249 0.000 0.718 6 A CB 2.295 21.433 19.000 0.229 0.000 1.307 6 A HN 0.568 nan 8.150 nan 0.000 0.408 7 V N 2.075 122.173 119.914 0.307 0.000 2.357 7 V HA 0.401 4.523 4.120 0.003 0.000 0.284 7 V C -0.210 175.993 176.094 0.181 0.000 1.018 7 V CA -0.353 62.091 62.300 0.240 0.000 0.841 7 V CB 1.126 33.117 31.823 0.280 0.000 0.991 7 V HN 0.983 nan 8.190 nan 0.000 0.437 8 E N 5.294 125.558 120.200 0.107 0.000 2.179 8 E HA 0.636 4.988 4.350 0.003 0.000 0.275 8 E C -1.345 175.204 176.600 -0.086 0.000 0.945 8 E CA -0.946 55.483 56.400 0.049 0.000 0.792 8 E CB 1.892 31.642 29.700 0.084 0.000 1.125 8 E HN 0.374 nan 8.360 nan 0.000 0.397 9 L N 3.258 124.380 121.223 -0.169 0.000 2.494 9 L HA 0.206 4.548 4.340 0.003 0.000 0.251 9 L C -0.439 176.351 176.870 -0.133 0.000 1.119 9 L CA -0.257 54.326 54.840 -0.429 0.000 1.026 9 L CB 0.520 42.176 42.059 -0.670 0.000 1.370 9 L HN 0.636 nan 8.230 nan 0.000 0.426 10 D N 0.660 120.965 120.400 -0.158 0.000 2.344 10 D HA 0.032 4.673 4.640 0.003 0.000 0.253 10 D C 1.364 177.699 176.300 0.058 0.000 1.255 10 D CA 0.226 54.134 54.000 -0.153 0.000 0.894 10 D CB 1.220 41.669 40.800 -0.586 0.000 1.067 10 D HN 0.577 nan 8.370 nan 0.000 0.492 11 T N 1.374 116.076 114.554 0.246 0.000 3.014 11 T HA -0.080 4.272 4.350 0.003 0.000 0.263 11 T C 0.836 175.667 174.700 0.217 0.000 1.078 11 T CA 0.410 62.667 62.100 0.261 0.000 1.135 11 T CB -0.077 68.939 68.868 0.247 0.000 0.895 11 T HN 0.328 nan 8.240 nan 0.000 0.480 12 Y N 2.893 123.258 120.300 0.108 0.000 2.331 12 Y HA 0.482 5.034 4.550 0.003 0.000 0.338 12 Y C -2.896 173.096 175.900 0.153 0.000 0.992 12 Y CA -3.148 55.024 58.100 0.119 0.000 1.121 12 Y CB 1.962 40.483 38.460 0.102 0.000 1.184 12 Y HN -0.033 nan 8.280 nan 0.000 0.469 13 P HA 0.129 nan 4.420 nan 0.000 0.263 13 P C -1.352 175.988 177.300 0.068 0.000 1.601 13 P CA 0.196 63.282 63.100 -0.023 0.000 1.161 13 P CB -0.248 31.350 31.700 -0.170 0.000 1.730 14 N N 1.044 119.886 118.700 0.237 0.000 2.968 14 N HA 0.019 4.761 4.740 0.003 0.000 0.271 14 N C 1.272 176.840 175.510 0.095 0.000 1.174 14 N CA -0.109 53.078 53.050 0.227 0.000 1.096 14 N CB 0.044 38.661 38.487 0.217 0.000 1.403 14 N HN 0.301 nan 8.380 nan 0.000 0.522 15 T N -1.411 113.172 114.554 0.049 0.000 2.737 15 T HA -0.306 4.046 4.350 0.003 0.000 0.269 15 T C 1.331 176.036 174.700 0.009 0.000 1.040 15 T CA 1.799 63.897 62.100 -0.003 0.000 1.142 15 T CB -0.478 68.381 68.868 -0.015 0.000 0.861 15 T HN 0.575 nan 8.240 nan 0.000 0.456 16 D N 2.748 123.170 120.400 0.037 0.000 2.239 16 D HA -0.170 4.471 4.640 0.003 0.000 0.202 16 D C 1.542 177.851 176.300 0.014 0.000 0.993 16 D CA 1.290 55.307 54.000 0.029 0.000 0.874 16 D CB -0.767 40.061 40.800 0.046 0.000 0.922 16 D HN 0.770 nan 8.370 nan 0.000 0.464 17 I N -5.537 115.042 120.570 0.015 0.000 3.491 17 I HA 0.621 4.793 4.170 0.003 0.000 0.332 17 I C 1.118 177.222 176.117 -0.022 0.000 1.565 17 I CA -0.300 60.998 61.300 -0.004 0.000 1.050 17 I CB 0.618 38.618 38.000 -0.000 0.000 1.348 17 I HN 0.129 nan 8.210 nan 0.000 0.506 18 G N 0.689 109.470 108.800 -0.032 0.000 2.217 18 G HA2 -0.244 3.717 3.960 0.003 0.000 0.246 18 G HA3 -0.244 3.717 3.960 0.003 0.000 0.246 18 G C -0.118 174.721 174.900 -0.101 0.000 0.990 18 G CA 0.103 45.166 45.100 -0.061 0.000 0.627 18 G HN 0.493 nan 8.290 nan 0.000 0.522 19 D N 2.362 122.721 120.400 -0.067 0.000 2.455 19 D HA 0.419 5.061 4.640 0.003 0.000 0.241 19 D C -1.495 174.650 176.300 -0.259 0.000 1.138 19 D CA -0.701 53.224 54.000 -0.126 0.000 0.877 19 D CB 0.941 41.800 40.800 0.098 0.000 1.187 19 D HN 0.172 nan 8.370 nan 0.000 0.451 20 P HA 0.047 nan 4.420 nan 0.000 0.274 20 P C 0.354 177.340 177.300 -0.524 0.000 1.264 20 P CA -0.160 62.553 63.100 -0.644 0.000 0.795 20 P CB 0.486 31.494 31.700 -1.153 0.000 1.064 21 S N -1.769 113.597 115.700 -0.558 0.000 2.607 21 S HA 0.041 4.513 4.470 0.003 0.000 0.224 21 S C 0.135 174.636 174.600 -0.165 0.000 0.969 21 S CA 0.576 58.613 58.200 -0.271 0.000 0.927 21 S CB -0.998 62.122 63.200 -0.134 0.000 0.772 21 S HN 0.466 nan 8.310 nan 0.000 0.533 22 Y N -1.818 118.504 120.300 0.037 0.000 2.609 22 Y HA 0.766 5.317 4.550 0.003 0.000 0.342 22 Y C -3.574 172.475 175.900 0.247 0.000 1.058 22 Y CA -4.208 53.940 58.100 0.079 0.000 1.055 22 Y CB -0.315 38.187 38.460 0.069 0.000 1.292 22 Y HN -0.282 nan 8.280 nan 0.000 0.476 23 P HA 0.163 nan 4.420 nan 0.000 0.269 23 P C -0.778 176.944 177.300 0.703 0.000 1.215 23 P CA 0.744 64.101 63.100 0.428 0.000 0.780 23 P CB 0.321 32.136 31.700 0.191 0.000 0.898 24 H N 0.816 120.222 119.070 0.559 0.000 2.948 24 H HA 0.458 5.016 4.556 0.003 0.000 0.315 24 H C -1.096 174.369 175.328 0.228 0.000 1.360 24 H CA -0.941 55.381 56.048 0.458 0.000 1.125 24 H CB 0.688 30.671 29.762 0.369 0.000 1.844 24 H HN 0.164 nan 8.280 nan 0.000 0.529 25 I N -0.255 120.428 120.570 0.188 0.000 2.406 25 I HA 0.786 4.958 4.170 0.003 0.000 0.290 25 I C 0.044 176.241 176.117 0.134 0.000 0.999 25 I CA -0.423 60.856 61.300 -0.034 0.000 1.124 25 I CB 0.939 38.849 38.000 -0.151 0.000 1.289 25 I HN 0.760 nan 8.210 nan 0.000 0.441 26 G N 5.902 114.772 108.800 0.116 0.000 2.574 26 G HA2 0.719 4.681 3.960 0.003 0.000 0.299 26 G HA3 0.719 4.681 3.960 0.003 0.000 0.299 26 G C -1.248 173.702 174.900 0.083 0.000 1.298 26 G CA -0.773 44.410 45.100 0.139 0.000 0.952 26 G HN 0.608 nan 8.290 nan 0.000 0.477 27 I N 1.562 122.156 120.570 0.041 0.000 2.328 27 I HA 0.224 4.395 4.170 0.003 0.000 0.287 27 I C -1.009 175.078 176.117 -0.050 0.000 1.012 27 I CA -0.681 60.627 61.300 0.014 0.000 1.195 27 I CB 1.647 39.638 38.000 -0.015 0.000 1.350 27 I HN 0.232 nan 8.210 nan 0.000 0.464 28 D N 7.820 128.243 120.400 0.038 0.000 2.280 28 D HA 0.447 5.089 4.640 0.003 0.000 0.236 28 D C -0.385 175.961 176.300 0.077 0.000 1.082 28 D CA -0.101 53.923 54.000 0.041 0.000 0.834 28 D CB 1.791 42.708 40.800 0.194 0.000 1.100 28 D HN 0.141 nan 8.370 nan 0.000 0.486 29 I N 2.191 122.761 120.570 -0.000 0.000 2.411 29 I HA 0.164 4.336 4.170 0.003 0.000 0.284 29 I C 0.615 176.781 176.117 0.081 0.000 1.012 29 I CA -0.753 60.577 61.300 0.050 0.000 1.119 29 I CB 1.149 39.147 38.000 -0.004 0.000 1.261 29 I HN 0.438 nan 8.210 nan 0.000 0.448 30 K N 2.161 122.669 120.400 0.180 0.000 2.975 30 K HA -0.216 4.106 4.320 0.003 0.000 0.257 30 K C 0.144 176.827 176.600 0.137 0.000 1.005 30 K CA 0.883 57.288 56.287 0.196 0.000 0.738 30 K CB -0.749 31.820 32.500 0.114 0.000 1.236 30 K HN 0.714 nan 8.250 nan 0.000 0.483 31 S N -1.363 114.344 115.700 0.013 0.000 2.597 31 S HA 0.258 4.730 4.470 0.003 0.000 0.274 31 S C -0.037 173.851 174.600 -1.187 0.000 1.132 31 S CA -0.340 57.586 58.200 -0.458 0.000 0.835 31 S CB 2.041 65.102 63.200 -0.232 0.000 1.092 31 S HN 0.047 nan 8.310 nan 0.000 0.457 32 V N 2.936 122.057 119.914 -1.322 0.000 3.052 32 V HA 0.333 4.455 4.120 0.003 0.000 0.254 32 V C 0.862 176.713 176.094 -0.406 0.000 1.100 32 V CA 0.825 62.491 62.300 -1.057 0.000 1.112 32 V CB -0.326 31.094 31.823 -0.671 0.000 0.738 32 V HN 0.721 nan 8.190 nan 0.000 0.469 33 R N 1.803 122.118 120.500 -0.308 0.000 2.309 33 R HA 0.228 4.569 4.340 0.003 0.000 0.331 33 R C 0.417 176.630 176.300 -0.146 0.000 1.116 33 R CA -0.038 55.965 56.100 -0.162 0.000 0.970 33 R CB 0.359 30.584 30.300 -0.125 0.000 1.024 33 R HN 0.347 nan 8.270 nan 0.000 0.472 34 S N 2.740 118.382 115.700 -0.096 0.000 2.558 34 S HA -0.022 4.450 4.470 0.003 0.000 0.291 34 S C 1.284 175.825 174.600 -0.097 0.000 1.306 34 S CA -0.175 57.977 58.200 -0.079 0.000 1.056 34 S CB 0.802 64.000 63.200 -0.003 0.000 0.836 34 S HN 0.470 nan 8.310 nan 0.000 0.504 35 K N 1.461 121.761 120.400 -0.166 0.000 2.167 35 K HA 0.141 4.462 4.320 0.003 0.000 0.203 35 K C 0.331 176.892 176.600 -0.065 0.000 1.052 35 K CA 1.106 57.274 56.287 -0.198 0.000 0.956 35 K CB 0.088 32.206 32.500 -0.636 0.000 0.735 35 K HN 0.485 nan 8.250 nan 0.000 0.451 36 K N 0.124 120.493 120.400 -0.051 0.000 2.551 36 K HA 0.227 4.549 4.320 0.003 0.000 0.269 36 K C -0.840 175.796 176.600 0.061 0.000 0.949 36 K CA -0.325 55.994 56.287 0.053 0.000 0.849 36 K CB 2.452 35.039 32.500 0.145 0.000 1.411 36 K HN 0.056 nan 8.250 nan 0.000 0.432 37 T N -1.924 112.684 114.554 0.089 0.000 2.681 37 T HA 0.895 5.247 4.350 0.003 0.000 0.296 37 T C -1.341 173.456 174.700 0.162 0.000 1.157 37 T CA -0.982 61.200 62.100 0.136 0.000 1.025 37 T CB 1.952 70.886 68.868 0.109 0.000 1.441 37 T HN 0.664 nan 8.240 nan 0.000 0.504 38 A N 0.416 123.373 122.820 0.229 0.000 2.594 38 A HA 0.681 5.003 4.320 0.003 0.000 0.296 38 A C -0.985 176.762 177.584 0.273 0.000 1.061 38 A CA -1.091 51.065 52.037 0.198 0.000 0.689 38 A CB 1.118 20.193 19.000 0.125 0.000 1.280 38 A HN 0.835 nan 8.150 nan 0.000 0.406 39 K N 0.178 120.628 120.400 0.083 0.000 2.469 39 K HA 0.162 4.484 4.320 0.003 0.000 0.274 39 K C -1.057 175.677 176.600 0.224 0.000 0.983 39 K CA 0.591 56.825 56.287 -0.089 0.000 0.974 39 K CB 0.625 32.816 32.500 -0.515 0.000 0.913 39 K HN 0.604 nan 8.250 nan 0.000 0.493 40 W N 3.698 125.044 121.300 0.077 0.000 2.587 40 W HA 0.200 4.862 4.660 0.002 0.000 0.324 40 W C -0.856 175.731 176.519 0.113 0.000 1.008 40 W CA -0.999 56.416 57.345 0.118 0.000 1.265 40 W CB 0.573 30.128 29.460 0.159 0.000 1.328 40 W HN 0.485 nan 8.180 nan 0.000 0.432 41 N N 6.792 125.518 118.700 0.044 0.000 3.103 41 N HA -0.029 4.713 4.740 0.003 0.000 0.305 41 N C 0.519 175.790 175.510 -0.399 0.000 1.232 41 N CA -0.067 52.902 53.050 -0.135 0.000 1.190 41 N CB 0.210 38.682 38.487 -0.025 0.000 1.461 41 N HN 0.284 nan 8.380 nan 0.000 0.538 42 M N 1.701 120.824 119.600 -0.796 0.000 2.338 42 M HA -0.093 4.389 4.480 0.003 0.000 0.360 42 M C -0.004 175.969 176.300 -0.545 0.000 1.547 42 M CA 0.990 55.694 55.300 -0.992 0.000 1.001 42 M CB -0.115 31.870 32.600 -1.025 0.000 2.008 42 M HN 0.310 nan 8.290 nan 0.000 0.464 43 Q N 4.322 123.729 119.800 -0.655 0.000 2.655 43 Q HA 0.154 4.495 4.340 0.003 0.000 0.228 43 Q C -0.259 175.519 176.000 -0.371 0.000 1.186 43 Q CA -0.368 55.039 55.803 -0.660 0.000 1.004 43 Q CB 0.160 28.204 28.738 -1.156 0.000 1.242 43 Q HN 0.572 nan 8.270 nan 0.000 0.558 44 N N 1.072 119.644 118.700 -0.213 0.000 2.160 44 N HA -0.155 4.586 4.740 0.003 0.000 0.283 44 N C 0.749 176.222 175.510 -0.062 0.000 1.363 44 N CA 1.850 54.846 53.050 -0.090 0.000 0.848 44 N CB 0.307 38.752 38.487 -0.070 0.000 1.127 44 N HN 0.922 nan 8.380 nan 0.000 0.493 45 G N 2.512 111.311 108.800 -0.001 0.000 2.141 45 G HA2 -0.223 3.739 3.960 0.003 0.000 0.231 45 G HA3 -0.223 3.739 3.960 0.003 0.000 0.231 45 G C -0.427 174.476 174.900 0.006 0.000 0.984 45 G CA 0.081 45.188 45.100 0.012 0.000 0.660 45 G HN 0.633 nan 8.290 nan 0.000 0.525 46 K N 0.336 120.736 120.400 0.001 0.000 2.378 46 K HA 0.615 4.937 4.320 0.003 0.000 0.252 46 K C 0.115 176.777 176.600 0.104 0.000 0.931 46 K CA -1.046 55.255 56.287 0.024 0.000 0.794 46 K CB 3.091 35.559 32.500 -0.053 0.000 1.181 46 K HN 0.042 nan 8.250 nan 0.000 0.425 47 V N 2.013 121.954 119.914 0.046 0.000 2.557 47 V HA 0.098 4.220 4.120 0.003 0.000 0.301 47 V C 0.835 176.829 176.094 -0.166 0.000 1.026 47 V CA 0.504 62.767 62.300 -0.062 0.000 1.137 47 V CB 0.394 32.208 31.823 -0.015 0.000 0.917 47 V HN 0.971 nan 8.190 nan 0.000 0.484 48 G N 3.386 111.763 108.800 -0.705 0.000 2.569 48 G HA2 0.717 4.679 3.960 0.003 0.000 0.300 48 G HA3 0.717 4.679 3.960 0.003 0.000 0.300 48 G C -0.893 173.633 174.900 -0.624 0.000 1.269 48 G CA -0.531 43.963 45.100 -1.010 0.000 0.959 48 G HN 0.590 nan 8.290 nan 0.000 0.478 49 T N 0.097 114.488 114.554 -0.273 0.000 2.879 49 T HA 0.672 5.024 4.350 0.003 0.000 0.290 49 T C -0.124 174.502 174.700 -0.122 0.000 0.993 49 T CA -0.140 61.902 62.100 -0.097 0.000 0.975 49 T CB 1.567 70.393 68.868 -0.070 0.000 0.981 49 T HN 0.970 nan 8.240 nan 0.000 0.439 50 A N 2.388 124.995 122.820 -0.355 0.000 2.325 50 A HA 0.767 5.088 4.320 0.003 0.000 0.333 50 A C -0.829 176.537 177.584 -0.364 0.000 1.155 50 A CA -0.566 51.196 52.037 -0.459 0.000 0.814 50 A CB 0.833 19.327 19.000 -0.843 0.000 1.206 50 A HN 0.856 nan 8.150 nan 0.000 0.482 51 H N 1.997 120.907 119.070 -0.267 0.000 3.013 51 H HA 0.476 5.033 4.556 0.003 0.000 0.326 51 H C -1.700 173.535 175.328 -0.154 0.000 0.973 51 H CA -0.501 55.438 56.048 -0.183 0.000 1.369 51 H CB 0.852 30.534 29.762 -0.133 0.000 1.598 51 H HN 0.480 nan 8.280 nan 0.000 0.518 52 I N 5.875 126.394 120.570 -0.086 0.000 2.488 52 I HA 0.362 4.534 4.170 0.003 0.000 0.299 52 I C 0.233 176.348 176.117 -0.004 0.000 0.984 52 I CA -0.233 61.042 61.300 -0.042 0.000 1.250 52 I CB 1.234 39.132 38.000 -0.171 0.000 1.389 52 I HN 0.443 nan 8.210 nan 0.000 0.488 53 I N 4.932 125.469 120.570 -0.054 0.000 2.775 53 I HA 0.390 4.562 4.170 0.003 0.000 0.295 53 I C -1.632 174.350 176.117 -0.226 0.000 1.287 53 I CA -0.845 60.358 61.300 -0.163 0.000 1.029 53 I CB 2.458 40.413 38.000 -0.075 0.000 1.282 53 I HN 0.472 nan 8.210 nan 0.000 0.426 54 Y N 5.113 125.068 120.300 -0.575 0.000 2.521 54 Y HA 0.506 5.058 4.550 0.003 0.000 0.328 54 Y C -1.738 173.970 175.900 -0.321 0.000 1.151 54 Y CA -0.772 57.051 58.100 -0.461 0.000 1.054 54 Y CB 1.878 39.959 38.460 -0.632 0.000 1.338 54 Y HN 0.753 nan 8.280 nan 0.000 0.453 55 N N 0.223 118.444 118.700 -0.799 0.000 2.484 55 N HA 0.335 5.077 4.740 0.003 0.000 0.269 55 N C -0.623 174.530 175.510 -0.595 0.000 1.237 55 N CA -0.226 52.548 53.050 -0.459 0.000 0.838 55 N CB 1.789 40.114 38.487 -0.269 0.000 1.593 55 N HN 0.442 nan 8.380 nan 0.000 0.485 56 S N 0.008 115.564 115.700 -0.239 0.000 2.489 56 S HA -0.053 4.418 4.470 0.003 0.000 0.228 56 S C 1.374 175.889 174.600 -0.142 0.000 0.995 56 S CA 0.740 58.853 58.200 -0.144 0.000 0.934 56 S CB -0.484 62.719 63.200 0.005 0.000 0.771 56 S HN 0.371 nan 8.310 nan 0.000 0.522 57 V N 3.620 123.447 119.914 -0.145 0.000 2.220 57 V HA -0.189 3.933 4.120 0.003 0.000 0.246 57 V C 2.024 178.043 176.094 -0.124 0.000 1.049 57 V CA 2.303 64.536 62.300 -0.112 0.000 1.003 57 V CB -0.974 30.789 31.823 -0.101 0.000 0.634 57 V HN 0.814 nan 8.190 nan 0.000 0.444 58 D N -1.439 118.863 120.400 -0.162 0.000 2.427 58 D HA 0.093 4.735 4.640 0.003 0.000 0.224 58 D C 0.391 176.581 176.300 -0.184 0.000 1.157 58 D CA -0.395 53.517 54.000 -0.147 0.000 0.828 58 D CB -0.667 40.056 40.800 -0.128 0.000 0.974 58 D HN 0.362 nan 8.370 nan 0.000 0.498 59 K N 0.717 120.966 120.400 -0.252 0.000 4.226 59 K HA -0.293 4.028 4.320 0.003 0.000 0.274 59 K C -0.249 176.239 176.600 -0.186 0.000 0.782 59 K CA 0.379 56.498 56.287 -0.280 0.000 0.692 59 K CB -1.017 31.442 32.500 -0.068 0.000 1.843 59 K HN 0.407 nan 8.250 nan 0.000 0.420 60 R N 1.509 121.821 120.500 -0.313 0.000 2.574 60 R HA 0.365 4.707 4.340 0.003 0.000 0.288 60 R C -1.547 174.795 176.300 0.069 0.000 1.004 60 R CA -0.975 55.092 56.100 -0.056 0.000 0.895 60 R CB 1.052 31.307 30.300 -0.075 0.000 1.191 60 R HN 0.178 nan 8.270 nan 0.000 0.444 61 L N 3.085 124.494 121.223 0.310 0.000 2.265 61 L HA 0.497 4.839 4.340 0.003 0.000 0.289 61 L C -1.283 175.698 176.870 0.185 0.000 1.033 61 L CA 0.297 55.344 54.840 0.345 0.000 0.814 61 L CB 1.681 43.985 42.059 0.409 0.000 1.203 61 L HN 0.583 nan 8.230 nan 0.000 0.423 62 S N 3.513 119.275 115.700 0.102 0.000 2.568 62 S HA 0.986 5.457 4.470 0.003 0.000 0.293 62 S C -0.808 173.821 174.600 0.049 0.000 1.089 62 S CA -0.464 57.773 58.200 0.062 0.000 0.945 62 S CB 1.870 65.077 63.200 0.012 0.000 1.077 62 S HN 0.912 nan 8.310 nan 0.000 0.485 63 A N 1.203 124.043 122.820 0.034 0.000 2.515 63 A HA 0.829 5.151 4.320 0.003 0.000 0.298 63 A C -1.516 176.056 177.584 -0.019 0.000 1.059 63 A CA -0.711 51.332 52.037 0.010 0.000 0.698 63 A CB 1.354 20.358 19.000 0.007 0.000 1.289 63 A HN 0.675 nan 8.150 nan 0.000 0.404 64 V N 1.609 121.502 119.914 -0.036 0.000 2.623 64 V HA 0.547 4.669 4.120 0.003 0.000 0.304 64 V C -0.600 175.448 176.094 -0.077 0.000 1.054 64 V CA -0.594 61.678 62.300 -0.046 0.000 0.882 64 V CB 1.496 33.291 31.823 -0.046 0.000 1.002 64 V HN 0.734 nan 8.190 nan 0.000 0.424 65 V N 3.821 123.682 119.914 -0.088 0.000 2.513 65 V HA 0.888 5.010 4.120 0.003 0.000 0.299 65 V C -0.026 176.057 176.094 -0.019 0.000 1.035 65 V CA -0.228 62.007 62.300 -0.108 0.000 0.889 65 V CB 2.093 33.769 31.823 -0.246 0.000 0.988 65 V HN 1.091 nan 8.190 nan 0.000 0.440 66 S N 3.526 119.181 115.700 -0.076 0.000 2.535 66 S HA 0.743 5.215 4.470 0.003 0.000 0.272 66 S C -1.592 172.900 174.600 -0.181 0.000 1.149 66 S CA -0.806 57.368 58.200 -0.043 0.000 0.888 66 S CB 1.182 64.382 63.200 0.000 0.000 1.110 66 S HN 0.401 nan 8.310 nan 0.000 0.463 67 Y N 0.812 121.161 120.300 0.081 0.000 2.457 67 Y HA 0.574 5.126 4.550 0.003 0.000 0.333 67 Y C -2.415 173.494 175.900 0.015 0.000 1.119 67 Y CA -2.263 55.852 58.100 0.026 0.000 1.143 67 Y CB 0.899 39.374 38.460 0.026 0.000 1.230 67 Y HN 0.466 nan 8.280 nan 0.000 0.469 68 P HA -0.060 nan 4.420 nan 0.000 0.258 68 P C -0.975 176.373 177.300 0.079 0.000 1.187 68 P CA 0.624 63.776 63.100 0.085 0.000 0.767 68 P CB -0.083 31.656 31.700 0.064 0.000 0.770 69 N N 1.249 119.985 118.700 0.060 0.000 2.608 69 N HA -0.043 4.698 4.740 0.003 0.000 0.273 69 N C -0.230 175.312 175.510 0.054 0.000 1.133 69 N CA 0.345 53.423 53.050 0.046 0.000 0.726 69 N CB -0.919 37.586 38.487 0.029 0.000 0.890 69 N HN 0.590 nan 8.380 nan 0.000 0.548 70 A N 0.557 123.421 122.820 0.074 0.000 2.552 70 A HA 0.482 4.804 4.320 0.003 0.000 0.308 70 A C -1.574 176.069 177.584 0.098 0.000 1.114 70 A CA -0.823 51.261 52.037 0.079 0.000 0.610 70 A CB 0.509 19.567 19.000 0.097 0.000 1.402 70 A HN 0.227 nan 8.150 nan 0.000 0.563 71 D N 1.097 121.561 120.400 0.107 0.000 2.525 71 D HA 0.373 5.014 4.640 0.003 0.000 0.235 71 D C 0.039 176.433 176.300 0.156 0.000 1.137 71 D CA 1.471 55.540 54.000 0.115 0.000 0.868 71 D CB 0.658 41.527 40.800 0.114 0.000 1.180 71 D HN 0.507 nan 8.370 nan 0.000 0.465 72 S N 1.261 117.028 115.700 0.112 0.000 2.622 72 S HA 0.597 5.069 4.470 0.003 0.000 0.283 72 S C -0.389 174.265 174.600 0.090 0.000 1.197 72 S CA -0.826 57.432 58.200 0.097 0.000 1.146 72 S CB 0.122 63.352 63.200 0.050 0.000 1.007 72 S HN 0.514 nan 8.310 nan 0.000 0.478 73 A N 3.951 126.846 122.820 0.126 0.000 2.386 73 A HA 0.703 5.025 4.320 0.003 0.000 0.248 73 A C 0.391 177.997 177.584 0.036 0.000 1.082 73 A CA -0.083 52.015 52.037 0.101 0.000 0.789 73 A CB 0.409 19.501 19.000 0.153 0.000 1.025 73 A HN 0.719 nan 8.150 nan 0.000 0.490 74 T N -0.202 114.372 114.554 0.034 0.000 2.889 74 T HA 0.568 4.920 4.350 0.003 0.000 0.315 74 T C -1.454 173.267 174.700 0.035 0.000 1.291 74 T CA -0.212 61.899 62.100 0.018 0.000 1.028 74 T CB 1.588 70.464 68.868 0.013 0.000 1.235 74 T HN 1.633 nan 8.240 nan 0.000 0.491 75 V N 1.533 121.469 119.914 0.038 0.000 2.882 75 V HA 0.760 4.882 4.120 0.003 0.000 0.295 75 V C -1.504 174.639 176.094 0.081 0.000 1.273 75 V CA -0.145 62.194 62.300 0.066 0.000 0.949 75 V CB 2.132 34.000 31.823 0.075 0.000 1.071 75 V HN 0.935 nan 8.190 nan 0.000 0.432 76 S N 4.567 120.330 115.700 0.106 0.000 2.627 76 S HA 0.931 5.403 4.470 0.003 0.000 0.283 76 S C -1.910 172.826 174.600 0.227 0.000 1.127 76 S CA -0.495 57.787 58.200 0.136 0.000 0.863 76 S CB 2.084 65.331 63.200 0.079 0.000 1.121 76 S HN 1.093 nan 8.310 nan 0.000 0.479 77 Y N 0.559 120.900 120.300 0.067 0.000 2.558 77 Y HA 0.386 4.938 4.550 0.003 0.000 0.333 77 Y C -2.006 173.944 175.900 0.083 0.000 1.125 77 Y CA -0.813 57.330 58.100 0.071 0.000 1.039 77 Y CB 1.224 39.736 38.460 0.085 0.000 1.331 77 Y HN 0.568 nan 8.280 nan 0.000 0.456 78 D N 3.449 123.582 120.400 -0.446 0.000 2.249 78 D HA 0.511 5.153 4.640 0.003 0.000 0.246 78 D C -1.318 174.843 176.300 -0.231 0.000 1.114 78 D CA 0.268 54.116 54.000 -0.253 0.000 0.854 78 D CB 1.857 42.503 40.800 -0.257 0.000 1.132 78 D HN 0.421 nan 8.370 nan 0.000 0.461 79 V N 2.450 122.431 119.914 0.112 0.000 2.737 79 V HA 0.172 4.294 4.120 0.003 0.000 0.298 79 V C -1.666 174.583 176.094 0.258 0.000 1.163 79 V CA -0.858 61.576 62.300 0.222 0.000 0.925 79 V CB 2.222 34.298 31.823 0.421 0.000 1.037 79 V HN 0.386 nan 8.190 nan 0.000 0.433 80 D N 5.833 126.321 120.400 0.147 0.000 2.470 80 D HA 0.256 4.897 4.640 0.003 0.000 0.226 80 D C 1.392 177.728 176.300 0.059 0.000 1.196 80 D CA 0.014 54.084 54.000 0.117 0.000 0.979 80 D CB 0.592 41.402 40.800 0.017 0.000 1.059 80 D HN 0.611 nan 8.370 nan 0.000 0.515 81 L N 1.994 123.273 121.223 0.093 0.000 2.137 81 L HA -0.270 4.071 4.340 0.003 0.000 0.213 81 L C 1.802 178.574 176.870 -0.164 0.000 1.085 81 L CA 1.713 56.526 54.840 -0.046 0.000 0.760 81 L CB -0.460 41.483 42.059 -0.194 0.000 0.893 81 L HN 0.420 nan 8.230 nan 0.000 0.434 82 D N -1.414 118.745 120.400 -0.402 0.000 2.263 82 D HA -0.194 4.448 4.640 0.003 0.000 0.208 82 D C 1.424 177.329 176.300 -0.659 0.000 0.971 82 D CA 0.918 54.243 54.000 -1.125 0.000 0.867 82 D CB -0.366 39.548 40.800 -1.477 0.000 0.929 82 D HN 0.237 nan 8.370 nan 0.000 0.492 83 N N -0.521 118.008 118.700 -0.284 0.000 2.270 83 N HA 0.089 4.831 4.740 0.003 0.000 0.198 83 N C 0.562 176.065 175.510 -0.012 0.000 1.117 83 N CA 0.140 53.118 53.050 -0.121 0.000 0.845 83 N CB 1.520 39.962 38.487 -0.074 0.000 0.980 83 N HN 0.227 nan 8.380 nan 0.000 0.486 84 V N -0.651 119.270 119.914 0.012 0.000 3.229 84 V HA 0.266 4.388 4.120 0.003 0.000 0.239 84 V C 0.601 176.771 176.094 0.126 0.000 1.390 84 V CA 0.215 62.559 62.300 0.074 0.000 1.231 84 V CB 0.901 32.769 31.823 0.074 0.000 1.025 84 V HN -0.006 nan 8.190 nan 0.000 0.461 85 L N 1.259 122.587 121.223 0.175 0.000 2.344 85 L HA 0.496 4.838 4.340 0.003 0.000 0.272 85 L C -2.522 174.617 176.870 0.448 0.000 1.035 85 L CA -1.745 53.250 54.840 0.259 0.000 0.807 85 L CB 1.633 43.832 42.059 0.234 0.000 1.237 85 L HN 0.053 nan 8.230 nan 0.000 0.442 86 P HA 0.026 nan 4.420 nan 0.000 0.271 86 P C 0.194 177.554 177.300 0.099 0.000 1.218 86 P CA -0.259 62.987 63.100 0.243 0.000 0.780 86 P CB 0.625 32.413 31.700 0.145 0.000 0.901 87 E N 0.878 120.909 120.200 -0.282 0.000 2.273 87 E HA -0.169 4.182 4.350 0.003 0.000 0.198 87 E C -0.557 175.673 176.600 -0.616 0.000 1.002 87 E CA 1.038 56.763 56.400 -1.126 0.000 0.828 87 E CB 0.107 29.192 29.700 -1.025 0.000 0.747 87 E HN 0.413 nan 8.360 nan 0.000 0.491 88 W N -0.340 120.830 121.300 -0.218 0.000 2.785 88 W HA 0.398 5.060 4.660 0.003 0.000 0.333 88 W C -0.435 176.043 176.519 -0.068 0.000 1.062 88 W CA -0.790 56.481 57.345 -0.123 0.000 1.233 88 W CB 1.608 30.968 29.460 -0.167 0.000 1.413 88 W HN -0.204 nan 8.180 nan 0.000 0.489 89 V N -0.194 119.827 119.914 0.177 0.000 3.080 89 V HA 0.700 4.822 4.120 0.003 0.000 0.311 89 V C -1.201 174.921 176.094 0.046 0.000 1.389 89 V CA -1.662 60.686 62.300 0.080 0.000 1.049 89 V CB 2.127 33.960 31.823 0.017 0.000 1.078 89 V HN 0.554 nan 8.190 nan 0.000 0.468 90 R N -0.328 120.152 120.500 -0.033 0.000 2.725 90 R HA 0.825 5.167 4.340 0.003 0.000 0.277 90 R C -1.466 174.698 176.300 -0.227 0.000 0.987 90 R CA -0.376 55.681 56.100 -0.071 0.000 0.901 90 R CB 2.369 32.641 30.300 -0.046 0.000 1.207 90 R HN 1.187 nan 8.270 nan 0.000 0.463 91 V N -0.576 119.184 119.914 -0.257 0.000 2.715 91 V HA 1.048 5.170 4.120 0.003 0.000 0.310 91 V C -0.253 175.639 176.094 -0.336 0.000 1.054 91 V CA -0.304 61.717 62.300 -0.465 0.000 0.928 91 V CB 1.683 33.206 31.823 -0.499 0.000 1.007 91 V HN 0.908 nan 8.190 nan 0.000 0.437 92 G N 2.355 110.631 108.800 -0.873 0.000 2.466 92 G HA2 0.556 4.518 3.960 0.003 0.000 0.291 92 G HA3 0.556 4.518 3.960 0.003 0.000 0.291 92 G C -1.817 172.489 174.900 -0.991 0.000 1.460 92 G CA -0.958 43.687 45.100 -0.758 0.000 0.791 92 G HN 0.906 nan 8.290 nan 0.000 0.505 93 L N 0.154 120.964 121.223 -0.688 0.000 2.416 93 L HA 0.877 5.219 4.340 0.003 0.000 0.263 93 L C 0.707 177.551 176.870 -0.044 0.000 1.065 93 L CA -0.712 53.847 54.840 -0.467 0.000 0.798 93 L CB 1.911 43.559 42.059 -0.685 0.000 1.267 93 L HN 0.611 nan 8.230 nan 0.000 0.467 94 S N -0.407 115.260 115.700 -0.054 0.000 2.556 94 S HA 0.846 5.318 4.470 0.003 0.000 0.280 94 S C -1.677 172.884 174.600 -0.065 0.000 1.141 94 S CA -0.097 58.082 58.200 -0.035 0.000 0.883 94 S CB 1.398 64.554 63.200 -0.073 0.000 1.103 94 S HN 0.891 nan 8.310 nan 0.000 0.453 95 A N 2.060 124.845 122.820 -0.058 0.000 2.594 95 A HA 0.994 5.316 4.320 0.003 0.000 0.291 95 A C -0.624 176.947 177.584 -0.021 0.000 1.105 95 A CA -0.152 51.868 52.037 -0.028 0.000 0.694 95 A CB 1.469 20.460 19.000 -0.014 0.000 1.291 95 A HN 1.955 nan 8.150 nan 0.000 0.410 96 S N -0.798 114.904 115.700 0.003 0.000 2.595 96 S HA 0.852 5.324 4.470 0.003 0.000 0.270 96 S C -0.588 174.020 174.600 0.014 0.000 1.145 96 S CA 0.156 58.355 58.200 -0.002 0.000 0.825 96 S CB 1.197 64.387 63.200 -0.017 0.000 1.107 96 S HN 2.264 nan 8.310 nan 0.000 0.461 97 T N -1.613 112.941 114.554 -0.001 0.000 2.901 97 T HA 0.934 5.286 4.350 0.003 0.000 0.293 97 T C 0.438 175.116 174.700 -0.036 0.000 1.084 97 T CA -0.187 61.911 62.100 -0.002 0.000 1.008 97 T CB 1.261 70.135 68.868 0.009 0.000 1.170 97 T HN 1.482 nan 8.240 nan 0.000 0.509 98 G N -0.065 108.697 108.800 -0.064 0.000 3.420 98 G HA2 0.429 4.391 3.960 0.003 0.000 0.183 98 G HA3 0.429 4.391 3.960 0.003 0.000 0.183 98 G C 0.376 175.191 174.900 -0.141 0.000 1.315 98 G CA -0.032 45.007 45.100 -0.101 0.000 0.958 98 G HN 0.733 nan 8.290 nan 0.000 0.745 99 L N -0.353 120.738 121.223 -0.220 0.000 2.141 99 L HA 0.374 4.715 4.340 0.003 0.000 0.209 99 L C 0.286 176.887 176.870 -0.448 0.000 1.094 99 L CA 0.710 55.348 54.840 -0.336 0.000 0.763 99 L CB -0.711 41.096 42.059 -0.420 0.000 0.908 99 L HN 0.287 nan 8.230 nan 0.000 0.437 100 Y N -0.135 120.046 120.300 -0.198 0.000 2.419 100 Y HA 0.515 5.067 4.550 0.003 0.000 0.328 100 Y C 0.423 176.270 175.900 -0.088 0.000 1.162 100 Y CA -0.798 57.207 58.100 -0.158 0.000 1.174 100 Y CB 1.053 39.371 38.460 -0.237 0.000 1.228 100 Y HN -0.030 nan 8.280 nan 0.000 0.473 101 K N 1.012 121.503 120.400 0.150 0.000 2.346 101 K HA 0.742 5.064 4.320 0.003 0.000 0.238 101 K C -1.349 175.318 176.600 0.111 0.000 1.039 101 K CA -1.203 55.139 56.287 0.093 0.000 0.861 101 K CB 2.728 35.264 32.500 0.060 0.000 1.278 101 K HN 0.695 nan 8.250 nan 0.000 0.460 102 E N -0.997 119.259 120.200 0.093 0.000 2.389 102 E HA 0.097 4.449 4.350 0.003 0.000 0.281 102 E C -1.542 175.116 176.600 0.097 0.000 1.111 102 E CA -1.037 55.425 56.400 0.104 0.000 0.869 102 E CB 0.910 30.687 29.700 0.128 0.000 1.259 102 E HN 0.578 nan 8.360 nan 0.000 0.434 103 T N -0.254 114.364 114.554 0.107 0.000 2.780 103 T HA 0.390 4.742 4.350 0.003 0.000 0.294 103 T C -0.245 174.535 174.700 0.133 0.000 0.949 103 T CA -0.670 61.492 62.100 0.103 0.000 1.074 103 T CB 0.101 69.029 68.868 0.100 0.000 0.910 103 T HN 0.495 nan 8.240 nan 0.000 0.501 104 N N 2.460 121.226 118.700 0.109 0.000 3.114 104 N HA 0.229 4.971 4.740 0.003 0.000 0.289 104 N C -0.747 174.830 175.510 0.113 0.000 1.519 104 N CA -0.537 52.587 53.050 0.122 0.000 1.026 104 N CB 0.711 39.243 38.487 0.074 0.000 1.306 104 N HN 0.595 nan 8.380 nan 0.000 0.495 105 T N 1.439 116.090 114.554 0.163 0.000 2.817 105 T HA 0.315 4.667 4.350 0.003 0.000 0.293 105 T C 0.142 174.975 174.700 0.221 0.000 0.964 105 T CA -0.178 62.014 62.100 0.153 0.000 1.085 105 T CB 1.240 70.202 68.868 0.157 0.000 0.921 105 T HN 0.102 nan 8.240 nan 0.000 0.502 106 I N 4.130 124.799 120.570 0.164 0.000 2.378 106 I HA 0.255 4.427 4.170 0.003 0.000 0.291 106 I C 0.301 176.612 176.117 0.324 0.000 0.992 106 I CA -0.702 60.748 61.300 0.250 0.000 1.154 106 I CB 1.606 39.656 38.000 0.082 0.000 1.315 106 I HN 0.537 nan 8.210 nan 0.000 0.448 107 L N 4.488 125.955 121.223 0.406 0.000 2.513 107 L HA 0.153 4.495 4.340 0.003 0.000 0.222 107 L C 0.757 177.935 176.870 0.514 0.000 1.096 107 L CA 0.577 55.660 54.840 0.404 0.000 0.857 107 L CB -0.134 42.085 42.059 0.267 0.000 1.026 107 L HN 0.788 nan 8.230 nan 0.000 0.469 108 S N -2.637 113.431 115.700 0.614 0.000 2.578 108 S HA 0.513 4.985 4.470 0.003 0.000 0.272 108 S C -2.173 172.892 174.600 0.774 0.000 1.145 108 S CA -0.831 57.720 58.200 0.585 0.000 0.835 108 S CB 1.245 64.642 63.200 0.328 0.000 1.104 108 S HN 0.074 nan 8.310 nan 0.000 0.458 109 W N 1.600 123.209 121.300 0.515 0.000 3.372 109 W HA 0.761 5.422 4.660 0.002 0.000 0.315 109 W C -1.607 175.059 176.519 0.246 0.000 1.223 109 W CA -0.227 57.412 57.345 0.490 0.000 1.202 109 W CB 1.583 31.445 29.460 0.670 0.000 1.367 109 W HN 1.164 nan 8.180 nan 0.000 0.531 110 S N 5.286 121.013 115.700 0.045 0.000 2.536 110 S HA 0.833 5.305 4.470 0.003 0.000 0.271 110 S C -2.062 172.258 174.600 -0.467 0.000 1.134 110 S CA -0.406 57.544 58.200 -0.417 0.000 0.897 110 S CB 0.790 63.918 63.200 -0.121 0.000 1.094 110 S HN 0.565 nan 8.310 nan 0.000 0.473 111 F N 1.997 121.326 119.950 -1.035 0.000 2.613 111 F HA 0.768 5.296 4.527 0.003 0.000 0.310 111 F C -1.052 174.492 175.800 -0.427 0.000 1.085 111 F CA -0.036 57.553 58.000 -0.684 0.000 0.945 111 F CB 2.270 40.709 39.000 -0.934 0.000 1.298 111 F HN 0.555 nan 8.300 nan 0.000 0.455 112 T N 2.525 116.531 114.554 -0.912 0.000 3.097 112 T HA 0.564 4.915 4.350 0.003 0.000 0.332 112 T C -1.637 172.678 174.700 -0.642 0.000 1.269 112 T CA -0.877 60.931 62.100 -0.486 0.000 1.076 112 T CB 1.506 70.166 68.868 -0.348 0.000 1.209 112 T HN 0.732 nan 8.240 nan 0.000 0.474 113 S N 2.366 117.930 115.700 -0.227 0.000 2.540 113 S HA 0.847 5.318 4.470 0.003 0.000 0.275 113 S C -1.403 173.213 174.600 0.027 0.000 1.123 113 S CA -1.114 57.065 58.200 -0.035 0.000 0.907 113 S CB 2.217 65.544 63.200 0.212 0.000 1.081 113 S HN 0.618 nan 8.310 nan 0.000 0.476 114 K N 1.198 121.618 120.400 0.032 0.000 2.477 114 K HA 0.638 4.960 4.320 0.003 0.000 0.255 114 K C -1.596 175.017 176.600 0.023 0.000 0.952 114 K CA -0.813 55.484 56.287 0.017 0.000 0.826 114 K CB 2.199 34.692 32.500 -0.011 0.000 1.331 114 K HN 0.601 nan 8.250 nan 0.000 0.437 115 L N 2.835 124.060 121.223 0.002 0.000 2.471 115 L HA 0.374 4.716 4.340 0.003 0.000 0.263 115 L C -1.184 175.684 176.870 -0.003 0.000 0.985 115 L CA -0.837 53.995 54.840 -0.013 0.000 0.868 115 L CB 1.519 43.530 42.059 -0.079 0.000 1.203 115 L HN 0.368 nan 8.230 nan 0.000 0.429 116 K N 1.832 122.235 120.400 0.006 0.000 2.267 116 K HA 0.377 4.699 4.320 0.003 0.000 0.282 116 K C 0.034 176.643 176.600 0.015 0.000 1.078 116 K CA 0.006 56.301 56.287 0.013 0.000 0.903 116 K CB 1.712 34.218 32.500 0.011 0.000 1.111 116 K HN 0.345 nan 8.250 nan 0.000 0.475 117 S N 1.541 117.253 115.700 0.019 0.000 2.681 117 S HA 0.058 4.529 4.470 0.003 0.000 0.270 117 S C 1.235 175.849 174.600 0.024 0.000 1.209 117 S CA -0.709 57.505 58.200 0.023 0.000 0.988 117 S CB 0.435 63.652 63.200 0.027 0.000 1.006 117 S HN 0.813 nan 8.310 nan 0.000 0.558 118 N N 1.081 119.796 118.700 0.025 0.000 2.348 118 N HA -0.109 4.633 4.740 0.003 0.000 0.185 118 N C 0.412 175.933 175.510 0.018 0.000 1.019 118 N CA 0.917 53.978 53.050 0.019 0.000 0.880 118 N CB -1.263 37.237 38.487 0.022 0.000 0.965 118 N HN 0.428 nan 8.380 nan 0.000 0.437 119 S N 0.034 115.749 115.700 0.026 0.000 2.481 119 S HA 0.115 4.586 4.470 0.003 0.000 0.282 119 S C 0.040 174.659 174.600 0.032 0.000 1.243 119 S CA -0.697 57.520 58.200 0.029 0.000 1.078 119 S CB -0.137 63.086 63.200 0.038 0.000 0.916 119 S HN 0.188 nan 8.310 nan 0.000 0.495 120 T N 4.040 118.603 114.554 0.015 0.000 2.866 120 T HA 0.039 4.391 4.350 0.003 0.000 0.293 120 T C 0.835 175.584 174.700 0.082 0.000 1.005 120 T CA 0.688 62.785 62.100 -0.006 0.000 1.162 120 T CB -0.508 68.317 68.868 -0.071 0.000 0.968 120 T HN 0.978 nan 8.240 nan 0.000 0.530 121 H N -0.508 118.564 119.070 0.003 0.000 3.631 121 H HA -0.134 4.424 4.556 0.003 0.000 0.202 121 H C -0.071 175.261 175.328 0.006 0.000 1.029 121 H CA 0.600 56.650 56.048 0.003 0.000 1.208 121 H CB -0.206 29.558 29.762 0.003 0.000 1.124 121 H HN 0.484 nan 8.280 nan 0.000 0.329 122 E N 1.495 121.767 120.200 0.120 0.000 2.133 122 E HA 0.360 4.712 4.350 0.003 0.000 0.274 122 E C 0.043 176.673 176.600 0.050 0.000 0.930 122 E CA -0.123 56.318 56.400 0.069 0.000 0.770 122 E CB 1.814 31.551 29.700 0.061 0.000 1.104 122 E HN 0.178 nan 8.360 nan 0.000 0.403 123 T N 2.162 116.737 114.554 0.036 0.000 2.930 123 T HA 0.580 4.932 4.350 0.003 0.000 0.290 123 T C -0.332 174.385 174.700 0.029 0.000 1.052 123 T CA -0.897 61.219 62.100 0.026 0.000 1.017 123 T CB 1.292 70.170 68.868 0.016 0.000 1.137 123 T HN 0.160 nan 8.240 nan 0.000 0.511 124 N N 0.015 118.730 118.700 0.025 0.000 2.225 124 N HA 0.796 5.537 4.740 0.003 0.000 0.298 124 N C -1.486 174.045 175.510 0.036 0.000 1.076 124 N CA -0.473 52.600 53.050 0.038 0.000 0.792 124 N CB 2.052 40.560 38.487 0.034 0.000 1.498 124 N HN 0.993 nan 8.380 nan 0.000 0.474 125 A N 1.019 123.874 122.820 0.057 0.000 2.594 125 A HA 0.670 4.991 4.320 0.003 0.000 0.296 125 A C -2.126 175.518 177.584 0.100 0.000 1.061 125 A CA -0.502 51.573 52.037 0.063 0.000 0.689 125 A CB 0.949 19.968 19.000 0.033 0.000 1.280 125 A HN 0.550 nan 8.150 nan 0.000 0.406 126 L N 1.648 122.949 121.223 0.129 0.000 2.385 126 L HA 0.902 5.244 4.340 0.003 0.000 0.273 126 L C -1.086 175.886 176.870 0.170 0.000 0.990 126 L CA -0.103 54.838 54.840 0.168 0.000 0.821 126 L CB 1.949 44.145 42.059 0.229 0.000 1.279 126 L HN 0.992 nan 8.230 nan 0.000 0.412 127 H N 4.413 123.481 119.070 -0.003 0.000 2.966 127 H HA 0.656 5.214 4.556 0.003 0.000 0.347 127 H C -1.920 173.320 175.328 -0.146 0.000 1.048 127 H CA -0.790 55.178 56.048 -0.134 0.000 1.295 127 H CB 1.271 30.947 29.762 -0.143 0.000 1.744 127 H HN 0.532 nan 8.280 nan 0.000 0.513 128 F N 3.529 122.907 119.950 -0.954 0.000 2.588 128 F HA 0.664 5.193 4.527 0.003 0.000 0.310 128 F C -1.634 173.477 175.800 -1.149 0.000 1.082 128 F CA -1.299 56.050 58.000 -1.085 0.000 0.929 128 F CB 1.823 40.145 39.000 -1.130 0.000 1.254 128 F HN 0.617 nan 8.300 nan 0.000 0.455 129 M N 3.971 123.090 119.600 -0.801 0.000 2.324 129 M HA 0.642 5.123 4.480 0.003 0.000 0.288 129 M C -2.598 173.408 176.300 -0.489 0.000 1.097 129 M CA -0.339 54.607 55.300 -0.590 0.000 0.928 129 M CB 1.908 34.334 32.600 -0.291 0.000 1.648 129 M HN 0.652 nan 8.290 nan 0.000 0.460 130 F N 3.754 123.690 119.950 -0.024 0.000 2.460 130 F HA 0.472 5.001 4.527 0.004 0.000 0.341 130 F C 0.510 176.169 175.800 -0.235 0.000 1.130 130 F CA -0.777 57.098 58.000 -0.207 0.000 0.962 130 F CB 1.233 39.990 39.000 -0.405 0.000 1.171 130 F HN 0.625 nan 8.300 nan 0.000 0.436 131 N N 0.918 119.597 118.700 -0.035 0.000 2.250 131 N HA 0.068 4.810 4.740 0.003 0.000 0.190 131 N C -0.293 175.180 175.510 -0.061 0.000 1.116 131 N CA 0.371 53.416 53.050 -0.009 0.000 0.881 131 N CB 0.558 39.060 38.487 0.026 0.000 1.006 131 N HN 0.477 nan 8.380 nan 0.000 0.491 132 Q N -0.026 119.660 119.800 -0.190 0.000 2.268 132 Q HA 0.297 4.639 4.340 0.003 0.000 0.266 132 Q C -1.554 174.268 176.000 -0.297 0.000 1.006 132 Q CA -0.351 55.369 55.803 -0.138 0.000 0.824 132 Q CB 1.492 30.218 28.738 -0.022 0.000 1.306 132 Q HN -0.016 nan 8.270 nan 0.000 0.424 133 F N 1.031 121.026 119.950 0.074 0.000 2.391 133 F HA 0.335 4.863 4.527 0.002 0.000 0.359 133 F C 0.926 176.720 175.800 -0.010 0.000 1.122 133 F CA -0.260 57.739 58.000 -0.002 0.000 1.120 133 F CB 1.210 40.210 39.000 -0.000 0.000 1.142 133 F HN 0.172 nan 8.300 nan 0.000 0.483 134 S N 2.970 118.722 115.700 0.085 0.000 2.579 134 S HA 0.029 4.501 4.470 0.003 0.000 0.275 134 S C 1.552 176.181 174.600 0.048 0.000 1.345 134 S CA -0.857 57.371 58.200 0.047 0.000 1.031 134 S CB 1.093 64.297 63.200 0.007 0.000 0.892 134 S HN 0.781 nan 8.310 nan 0.000 0.529 135 K N 0.811 121.230 120.400 0.032 0.000 2.113 135 K HA -0.192 4.129 4.320 0.003 0.000 0.208 135 K C -0.071 176.530 176.600 0.001 0.000 1.047 135 K CA 1.750 58.049 56.287 0.020 0.000 0.928 135 K CB -0.004 32.504 32.500 0.014 0.000 0.716 135 K HN 0.583 nan 8.250 nan 0.000 0.446 136 D N 1.008 121.402 120.400 -0.011 0.000 2.456 136 D HA 0.062 4.703 4.640 0.003 0.000 0.287 136 D C -1.312 174.959 176.300 -0.049 0.000 1.186 136 D CA -0.366 53.615 54.000 -0.032 0.000 0.916 136 D CB 0.814 41.594 40.800 -0.033 0.000 1.029 136 D HN 0.011 nan 8.370 nan 0.000 0.498 137 Q N 2.116 121.884 119.800 -0.052 0.000 2.641 137 Q HA 0.123 4.465 4.340 0.003 0.000 0.225 137 Q C 0.789 176.708 176.000 -0.136 0.000 1.309 137 Q CA 0.217 55.969 55.803 -0.085 0.000 0.935 137 Q CB 0.286 28.985 28.738 -0.065 0.000 1.557 137 Q HN 0.240 nan 8.270 nan 0.000 0.563 138 K N 1.137 121.444 120.400 -0.155 0.000 2.585 138 K HA -0.122 4.200 4.320 0.003 0.000 0.194 138 K C -0.101 176.269 176.600 -0.383 0.000 1.037 138 K CA 1.110 57.253 56.287 -0.239 0.000 0.964 138 K CB 0.311 32.682 32.500 -0.216 0.000 0.787 138 K HN 0.572 nan 8.250 nan 0.000 0.488 139 D N -0.216 119.999 120.400 -0.310 0.000 2.593 139 D HA 0.091 4.733 4.640 0.003 0.000 0.241 139 D C -0.114 176.001 176.300 -0.308 0.000 1.257 139 D CA -0.123 53.641 54.000 -0.394 0.000 0.828 139 D CB 0.035 40.684 40.800 -0.253 0.000 1.049 139 D HN -0.016 nan 8.370 nan 0.000 0.490 140 L N 0.118 121.229 121.223 -0.187 0.000 2.401 140 L HA 0.490 4.831 4.340 0.003 0.000 0.266 140 L C -0.459 176.409 176.870 -0.004 0.000 0.991 140 L CA -1.070 53.740 54.840 -0.050 0.000 0.818 140 L CB 2.861 44.901 42.059 -0.031 0.000 1.321 140 L HN -0.166 nan 8.230 nan 0.000 0.413 141 I N 3.994 124.594 120.570 0.049 0.000 2.316 141 I HA 0.223 4.395 4.170 0.003 0.000 0.286 141 I C -0.137 175.990 176.117 0.018 0.000 1.107 141 I CA -0.285 61.044 61.300 0.049 0.000 1.219 141 I CB 0.485 38.516 38.000 0.051 0.000 1.455 141 I HN 0.316 nan 8.210 nan 0.000 0.498 142 L N 6.327 127.546 121.223 -0.007 0.000 2.462 142 L HA 0.157 4.498 4.340 0.003 0.000 0.272 142 L C 0.210 177.069 176.870 -0.019 0.000 1.166 142 L CA 0.366 55.193 54.840 -0.023 0.000 0.880 142 L CB 0.128 42.163 42.059 -0.040 0.000 1.142 142 L HN 0.573 nan 8.230 nan 0.000 0.473 143 Q N 1.825 121.612 119.800 -0.022 0.000 2.399 143 Q HA 0.588 4.930 4.340 0.003 0.000 0.276 143 Q C 0.605 176.583 176.000 -0.038 0.000 1.098 143 Q CA -0.178 55.609 55.803 -0.027 0.000 0.827 143 Q CB 2.349 31.073 28.738 -0.023 0.000 1.386 143 Q HN 0.789 nan 8.270 nan 0.000 0.443 144 G N 1.773 110.549 108.800 -0.040 0.000 2.574 144 G HA2 -0.325 3.636 3.960 0.003 0.000 0.301 144 G HA3 -0.325 3.636 3.960 0.003 0.000 0.301 144 G C 0.028 174.906 174.900 -0.037 0.000 1.166 144 G CA 0.498 45.573 45.100 -0.042 0.000 0.971 144 G HN 0.777 nan 8.290 nan 0.000 0.542 145 D N 2.219 122.597 120.400 -0.037 0.000 2.369 145 D HA 0.414 5.055 4.640 0.003 0.000 0.211 145 D C 1.373 177.651 176.300 -0.036 0.000 1.077 145 D CA 0.644 54.625 54.000 -0.032 0.000 0.842 145 D CB 0.241 41.024 40.800 -0.027 0.000 0.947 145 D HN 0.801 nan 8.370 nan 0.000 0.509 146 A N 1.615 124.408 122.820 -0.045 0.000 2.566 146 A HA 0.269 4.590 4.320 0.003 0.000 0.245 146 A C 0.556 178.107 177.584 -0.056 0.000 1.056 146 A CA 0.512 52.513 52.037 -0.059 0.000 0.757 146 A CB -0.106 18.854 19.000 -0.067 0.000 0.979 146 A HN 0.138 nan 8.150 nan 0.000 0.508 147 T N 0.535 115.052 114.554 -0.062 0.000 2.993 147 T HA 0.676 5.028 4.350 0.003 0.000 0.312 147 T C -0.035 174.629 174.700 -0.060 0.000 1.115 147 T CA -0.124 61.947 62.100 -0.048 0.000 1.027 147 T CB 1.409 70.261 68.868 -0.027 0.000 1.116 147 T HN 1.110 nan 8.240 nan 0.000 0.464 148 T N -1.319 113.210 114.554 -0.042 0.000 2.855 148 T HA 0.770 5.122 4.350 0.003 0.000 0.275 148 T C 1.542 176.264 174.700 0.037 0.000 1.022 148 T CA 0.193 62.285 62.100 -0.012 0.000 0.977 148 T CB 0.764 69.643 68.868 0.018 0.000 1.559 148 T HN 1.914 nan 8.240 nan 0.000 0.600 149 G N 0.381 109.234 108.800 0.088 0.000 2.674 149 G HA2 -0.302 3.660 3.960 0.003 0.000 0.236 149 G HA3 -0.302 3.660 3.960 0.003 0.000 0.236 149 G C 0.495 175.436 174.900 0.068 0.000 1.178 149 G CA 0.621 45.766 45.100 0.074 0.000 0.721 149 G HN 1.189 nan 8.290 nan 0.000 0.515 150 T N 2.475 117.062 114.554 0.055 0.000 2.751 150 T HA 0.415 4.767 4.350 0.003 0.000 0.279 150 T C 0.649 175.391 174.700 0.070 0.000 0.941 150 T CA 0.959 63.090 62.100 0.051 0.000 1.192 150 T CB 0.246 69.137 68.868 0.038 0.000 0.883 150 T HN 0.556 nan 8.240 nan 0.000 0.534 151 D N 2.404 122.844 120.400 0.068 0.000 3.077 151 D HA -0.206 4.436 4.640 0.003 0.000 0.212 151 D C 1.235 177.594 176.300 0.100 0.000 1.125 151 D CA 1.412 55.458 54.000 0.076 0.000 0.970 151 D CB -1.441 39.405 40.800 0.078 0.000 1.110 151 D HN 1.077 nan 8.370 nan 0.000 0.419 152 G N -0.531 108.335 108.800 0.110 0.000 2.162 152 G HA2 -0.354 3.608 3.960 0.003 0.000 0.260 152 G HA3 -0.354 3.608 3.960 0.003 0.000 0.260 152 G C 0.376 175.419 174.900 0.238 0.000 0.976 152 G CA 0.724 45.909 45.100 0.142 0.000 0.655 152 G HN 0.456 nan 8.290 nan 0.000 0.533 153 N N -0.784 118.050 118.700 0.222 0.000 2.566 153 N HA 0.743 5.485 4.740 0.003 0.000 0.299 153 N C -0.425 175.187 175.510 0.171 0.000 1.277 153 N CA -0.457 52.759 53.050 0.277 0.000 0.965 153 N CB 1.069 39.664 38.487 0.180 0.000 1.142 153 N HN 0.428 nan 8.380 nan 0.000 0.596 154 L N 0.756 121.974 121.223 -0.009 0.000 2.372 154 L HA 0.380 4.722 4.340 0.003 0.000 0.273 154 L C -1.043 175.751 176.870 -0.127 0.000 0.989 154 L CA -0.390 54.294 54.840 -0.259 0.000 0.841 154 L CB 1.089 42.628 42.059 -0.866 0.000 1.225 154 L HN 0.264 nan 8.230 nan 0.000 0.414 155 E N 5.916 126.070 120.200 -0.076 0.000 2.014 155 E HA 0.204 4.556 4.350 0.003 0.000 0.275 155 E C 0.907 177.474 176.600 -0.055 0.000 0.997 155 E CA -0.112 56.267 56.400 -0.035 0.000 0.804 155 E CB 1.459 31.155 29.700 -0.006 0.000 1.090 155 E HN 0.780 nan 8.360 nan 0.000 0.401 156 L N 1.521 122.712 121.223 -0.054 0.000 2.141 156 L HA -0.121 4.221 4.340 0.003 0.000 0.209 156 L C 1.407 178.253 176.870 -0.038 0.000 1.094 156 L CA 1.215 56.018 54.840 -0.061 0.000 0.763 156 L CB -0.239 41.782 42.059 -0.064 0.000 0.908 156 L HN 0.427 nan 8.230 nan 0.000 0.437 157 T N -4.067 110.477 114.554 -0.017 0.000 2.858 157 T HA 0.413 4.764 4.350 0.003 0.000 0.285 157 T C 0.059 174.756 174.700 -0.004 0.000 1.052 157 T CA -1.060 61.033 62.100 -0.011 0.000 1.009 157 T CB 1.677 70.545 68.868 0.000 0.000 1.241 157 T HN -0.197 nan 8.240 nan 0.000 0.542 158 R N 0.477 120.974 120.500 -0.004 0.000 2.522 158 R HA 0.486 4.828 4.340 0.003 0.000 0.284 158 R C -0.976 175.330 176.300 0.009 0.000 1.032 158 R CA -0.192 55.907 56.100 -0.001 0.000 1.049 158 R CB 0.193 30.489 30.300 -0.006 0.000 0.956 158 R HN 0.564 nan 8.270 nan 0.000 0.422 159 V N 2.828 122.749 119.914 0.011 0.000 2.569 159 V HA 0.169 4.291 4.120 0.003 0.000 0.301 159 V C -0.001 176.102 176.094 0.015 0.000 1.044 159 V CA -0.775 61.536 62.300 0.019 0.000 0.874 159 V CB 2.159 33.998 31.823 0.027 0.000 1.002 159 V HN 0.796 nan 8.190 nan 0.000 0.424 160 S N 2.733 118.443 115.700 0.016 0.000 2.580 160 S HA 0.105 4.577 4.470 0.003 0.000 0.266 160 S C 1.552 176.161 174.600 0.015 0.000 1.354 160 S CA -0.116 58.092 58.200 0.013 0.000 1.008 160 S CB 1.015 64.223 63.200 0.013 0.000 0.898 160 S HN 0.835 nan 8.310 nan 0.000 0.555 161 S N 2.587 118.294 115.700 0.013 0.000 2.365 161 S HA -0.187 4.285 4.470 0.003 0.000 0.225 161 S C 1.771 176.382 174.600 0.017 0.000 1.039 161 S CA 1.596 59.804 58.200 0.014 0.000 1.033 161 S CB -0.616 62.591 63.200 0.011 0.000 0.887 161 S HN 0.890 nan 8.310 nan 0.000 0.447 162 N N 1.361 120.071 118.700 0.017 0.000 2.575 162 N HA 0.065 4.807 4.740 0.003 0.000 0.192 162 N C 1.137 176.661 175.510 0.023 0.000 1.200 162 N CA 1.034 54.096 53.050 0.019 0.000 0.897 162 N CB -0.510 37.987 38.487 0.017 0.000 0.990 162 N HN 0.534 nan 8.380 nan 0.000 0.449 163 G N -0.543 108.272 108.800 0.026 0.000 2.336 163 G HA2 -0.311 3.651 3.960 0.003 0.000 0.233 163 G HA3 -0.311 3.651 3.960 0.003 0.000 0.233 163 G C 0.092 175.012 174.900 0.034 0.000 1.053 163 G CA 0.288 45.407 45.100 0.031 0.000 0.625 163 G HN 0.481 nan 8.290 nan 0.000 0.511 164 S N 4.020 119.738 115.700 0.030 0.000 2.558 164 S HA 0.411 4.882 4.470 0.003 0.000 0.293 164 S C -1.556 173.064 174.600 0.032 0.000 1.292 164 S CA 0.241 58.461 58.200 0.033 0.000 1.063 164 S CB 1.267 64.483 63.200 0.028 0.000 0.831 164 S HN 0.597 nan 8.310 nan 0.000 0.499 165 P HA 0.190 nan 4.420 nan 0.000 0.277 165 P C -0.993 176.323 177.300 0.028 0.000 1.240 165 P CA -0.514 62.609 63.100 0.038 0.000 0.798 165 P CB 0.669 32.400 31.700 0.053 0.000 0.979 166 Q N 0.149 119.960 119.800 0.019 0.000 2.301 166 Q HA 0.616 4.958 4.340 0.003 0.000 0.267 166 Q C 0.338 176.338 176.000 0.000 0.000 1.035 166 Q CA -0.889 54.918 55.803 0.006 0.000 0.856 166 Q CB 1.916 30.654 28.738 -0.001 0.000 1.337 166 Q HN 0.523 nan 8.270 nan 0.000 0.450 167 G N -0.284 108.507 108.800 -0.015 0.000 2.389 167 G HA2 0.422 4.383 3.960 0.003 0.000 0.328 167 G HA3 0.422 4.383 3.960 0.003 0.000 0.328 167 G C -0.622 174.254 174.900 -0.039 0.000 1.133 167 G CA -0.509 44.573 45.100 -0.030 0.000 0.891 167 G HN 0.598 nan 8.290 nan 0.000 0.485 168 S N -1.083 114.591 115.700 -0.045 0.000 3.963 168 S HA -0.133 4.338 4.470 0.003 0.000 0.438 168 S C 0.046 174.625 174.600 -0.035 0.000 0.879 168 S CA 0.704 58.877 58.200 -0.046 0.000 1.262 168 S CB -1.734 61.435 63.200 -0.052 0.000 0.850 168 S HN 1.222 nan 8.310 nan 0.000 0.570 169 S N 0.073 115.756 115.700 -0.030 0.000 2.569 169 S HA 0.871 5.343 4.470 0.003 0.000 0.280 169 S C -0.767 173.816 174.600 -0.030 0.000 1.111 169 S CA -0.454 57.730 58.200 -0.027 0.000 0.887 169 S CB 1.908 65.097 63.200 -0.018 0.000 1.095 169 S HN 0.658 nan 8.310 nan 0.000 0.476 170 V N 1.938 121.830 119.914 -0.036 0.000 2.851 170 V HA 0.855 4.977 4.120 0.003 0.000 0.307 170 V C 0.274 176.338 176.094 -0.050 0.000 1.129 170 V CA -0.187 62.085 62.300 -0.047 0.000 0.932 170 V CB 1.778 33.566 31.823 -0.058 0.000 1.024 170 V HN 1.100 nan 8.190 nan 0.000 0.426 171 G N 3.315 112.082 108.800 -0.056 0.000 2.690 171 G HA2 0.841 4.802 3.960 0.003 0.000 0.293 171 G HA3 0.841 4.802 3.960 0.003 0.000 0.293 171 G C -1.575 173.289 174.900 -0.060 0.000 1.399 171 G CA -0.727 44.340 45.100 -0.055 0.000 0.890 171 G HN 0.571 nan 8.290 nan 0.000 0.485 172 R N -1.119 119.352 120.500 -0.047 0.000 2.817 172 R HA 0.806 5.148 4.340 0.003 0.000 0.268 172 R C -1.389 174.899 176.300 -0.020 0.000 1.027 172 R CA -0.865 55.228 56.100 -0.012 0.000 0.928 172 R CB 2.594 32.910 30.300 0.027 0.000 1.228 172 R HN 0.949 nan 8.270 nan 0.000 0.469 173 A N 1.829 124.644 122.820 -0.009 0.000 2.466 173 A HA 0.557 4.878 4.320 0.003 0.000 0.284 173 A C -1.745 175.853 177.584 0.023 0.000 1.049 173 A CA -0.522 51.508 52.037 -0.013 0.000 0.760 173 A CB 0.835 19.787 19.000 -0.080 0.000 1.274 173 A HN 0.351 nan 8.150 nan 0.000 0.412 174 L N 2.193 123.469 121.223 0.089 0.000 2.365 174 L HA 0.610 4.952 4.340 0.003 0.000 0.273 174 L C -0.178 176.814 176.870 0.203 0.000 1.000 174 L CA -0.426 54.477 54.840 0.105 0.000 0.819 174 L CB 1.573 43.649 42.059 0.029 0.000 1.284 174 L HN 0.709 nan 8.230 nan 0.000 0.418 175 F N 1.368 121.389 119.950 0.118 0.000 2.563 175 F HA 0.009 4.538 4.527 0.003 0.000 0.363 175 F C 1.073 176.873 175.800 0.001 0.000 1.123 175 F CA 0.265 58.232 58.000 -0.055 0.000 1.307 175 F CB 0.478 39.251 39.000 -0.379 0.000 1.115 175 F HN 0.498 nan 8.300 nan 0.000 0.592 176 Y N 4.277 124.036 120.300 -0.902 0.000 2.070 176 Y HA -0.021 4.531 4.550 0.004 0.000 0.280 176 Y C 1.337 176.991 175.900 -0.409 0.000 1.148 176 Y CA 1.599 59.334 58.100 -0.607 0.000 1.125 176 Y CB -0.782 37.297 38.460 -0.634 0.000 0.975 176 Y HN 0.578 nan 8.280 nan 0.000 0.492 177 A N 1.187 123.779 122.820 -0.381 0.000 2.440 177 A HA 0.335 4.657 4.320 0.003 0.000 0.251 177 A C -2.380 175.292 177.584 0.147 0.000 1.089 177 A CA -1.240 50.788 52.037 -0.015 0.000 0.779 177 A CB -0.529 18.598 19.000 0.212 0.000 1.022 177 A HN 0.206 nan 8.150 nan 0.000 0.492 178 P HA 0.269 nan 4.420 nan 0.000 0.269 178 P C -0.852 176.663 177.300 0.359 0.000 1.209 178 P CA -0.090 63.129 63.100 0.198 0.000 0.776 178 P CB 0.786 32.576 31.700 0.150 0.000 0.876 179 V N 2.776 122.860 119.914 0.283 0.000 2.384 179 V HA 0.136 4.258 4.120 0.003 0.000 0.287 179 V C 0.348 176.467 176.094 0.040 0.000 1.020 179 V CA -0.404 62.008 62.300 0.187 0.000 0.850 179 V CB 0.732 32.597 31.823 0.070 0.000 0.987 179 V HN 0.600 nan 8.190 nan 0.000 0.436 180 H N 4.540 123.347 119.070 -0.437 0.000 3.198 180 H HA 0.122 4.680 4.556 0.003 0.000 0.255 180 H C 1.276 176.307 175.328 -0.495 0.000 1.729 180 H CA -0.527 54.848 56.048 -1.121 0.000 1.495 180 H CB 0.493 29.377 29.762 -1.464 0.000 1.807 180 H HN 0.694 nan 8.280 nan 0.000 0.554 181 I N 5.056 125.515 120.570 -0.185 0.000 2.530 181 I HA -0.181 3.990 4.170 0.003 0.000 0.257 181 I C 0.232 176.431 176.117 0.137 0.000 1.179 181 I CA 0.955 62.263 61.300 0.014 0.000 1.440 181 I CB -0.170 37.886 38.000 0.092 0.000 1.087 181 I HN 0.591 nan 8.210 nan 0.000 0.440 182 W N -0.206 120.986 121.300 -0.180 0.000 2.937 182 W HA 0.530 5.191 4.660 0.003 0.000 0.360 182 W C -1.304 175.045 176.519 -0.283 0.000 1.215 182 W CA -0.773 56.473 57.345 -0.165 0.000 1.183 182 W CB 0.382 29.834 29.460 -0.013 0.000 1.458 182 W HN 0.007 nan 8.180 nan 0.000 0.574 183 E N 0.445 120.815 120.200 0.282 0.000 2.478 183 E HA 0.238 4.590 4.350 0.003 0.000 0.293 183 E C -0.467 176.312 176.600 0.298 0.000 1.011 183 E CA -0.305 56.177 56.400 0.137 0.000 0.834 183 E CB 1.862 31.427 29.700 -0.225 0.000 1.226 183 E HN 0.308 nan 8.360 nan 0.000 0.419 184 S N 1.867 117.768 115.700 0.336 0.000 2.368 184 S HA -0.255 4.217 4.470 0.003 0.000 0.226 184 S C 1.710 176.389 174.600 0.131 0.000 1.044 184 S CA 2.319 60.659 58.200 0.233 0.000 1.062 184 S CB -0.468 62.856 63.200 0.207 0.000 0.931 184 S HN 0.715 nan 8.310 nan 0.000 0.440 185 S N 1.849 117.611 115.700 0.103 0.000 2.500 185 S HA 0.203 4.674 4.470 0.003 0.000 0.239 185 S C 0.779 175.410 174.600 0.052 0.000 0.989 185 S CA 0.409 58.650 58.200 0.068 0.000 0.951 185 S CB -0.562 62.675 63.200 0.061 0.000 0.759 185 S HN 0.565 nan 8.310 nan 0.000 0.523 186 A N 1.591 124.445 122.820 0.056 0.000 2.451 186 A HA 0.507 4.829 4.320 0.003 0.000 0.266 186 A C 1.089 178.695 177.584 0.038 0.000 1.119 186 A CA -0.230 51.831 52.037 0.039 0.000 0.786 186 A CB 0.419 19.442 19.000 0.037 0.000 1.061 186 A HN 0.427 nan 8.150 nan 0.000 0.503 187 V N 3.646 123.574 119.914 0.023 0.000 2.788 187 V HA 0.081 4.203 4.120 0.003 0.000 0.251 187 V C 0.317 176.414 176.094 0.005 0.000 1.068 187 V CA 1.740 64.048 62.300 0.013 0.000 1.090 187 V CB 0.002 31.829 31.823 0.006 0.000 0.710 187 V HN 0.645 nan 8.190 nan 0.000 0.467 188 V N 1.186 121.105 119.914 0.009 0.000 2.559 188 V HA 0.817 4.939 4.120 0.003 0.000 0.289 188 V C -0.217 175.890 176.094 0.021 0.000 1.036 188 V CA -0.232 62.069 62.300 0.002 0.000 0.887 188 V CB 0.790 32.605 31.823 -0.013 0.000 1.022 188 V HN 0.348 nan 8.190 nan 0.000 0.442 189 A N 3.686 126.536 122.820 0.050 0.000 2.340 189 A HA 1.051 5.373 4.320 0.003 0.000 0.331 189 A C -0.011 177.648 177.584 0.125 0.000 1.140 189 A CA -0.217 51.884 52.037 0.105 0.000 0.801 189 A CB 1.653 20.759 19.000 0.177 0.000 1.234 189 A HN 1.679 nan 8.150 nan 0.000 0.469 190 S N 0.202 116.001 115.700 0.164 0.000 2.602 190 S HA 0.584 5.056 4.470 0.003 0.000 0.301 190 S C -0.773 173.925 174.600 0.163 0.000 1.091 190 S CA -0.720 57.564 58.200 0.141 0.000 0.895 190 S CB -0.214 62.973 63.200 -0.021 0.000 1.090 190 S HN 1.741 nan 8.310 nan 0.000 0.449 191 F N 0.143 120.134 119.950 0.067 0.000 2.613 191 F HA 0.963 5.492 4.527 0.003 0.000 0.342 191 F C -0.270 175.426 175.800 -0.174 0.000 1.066 191 F CA -0.896 57.017 58.000 -0.144 0.000 1.002 191 F CB 1.202 40.152 39.000 -0.084 0.000 1.319 191 F HN 0.876 nan 8.300 nan 0.000 0.495 192 E N 0.618 120.670 120.200 -0.246 0.000 2.335 192 E HA 0.658 5.010 4.350 0.003 0.000 0.280 192 E C -2.064 174.372 176.600 -0.274 0.000 0.918 192 E CA -1.000 55.255 56.400 -0.242 0.000 0.765 192 E CB 2.221 31.805 29.700 -0.192 0.000 1.218 192 E HN 1.145 nan 8.360 nan 0.000 0.425 193 A N 2.261 124.939 122.820 -0.238 0.000 2.475 193 A HA 0.833 5.155 4.320 0.003 0.000 0.301 193 A C -1.126 176.234 177.584 -0.373 0.000 1.059 193 A CA -0.515 51.428 52.037 -0.158 0.000 0.710 193 A CB 2.267 21.144 19.000 -0.205 0.000 1.288 193 A HN 0.423 nan 8.150 nan 0.000 0.408 194 T N 1.830 116.335 114.554 -0.082 0.000 3.071 194 T HA 0.636 4.988 4.350 0.003 0.000 0.311 194 T C -1.180 173.707 174.700 0.312 0.000 1.042 194 T CA -0.191 61.830 62.100 -0.132 0.000 1.028 194 T CB 0.597 69.333 68.868 -0.219 0.000 1.068 194 T HN 1.226 nan 8.240 nan 0.000 0.451 195 F N -0.364 119.672 119.950 0.143 0.000 2.628 195 F HA 0.771 5.299 4.527 0.003 0.000 0.309 195 F C -0.291 175.671 175.800 0.269 0.000 1.108 195 F CA -1.121 57.038 58.000 0.265 0.000 0.971 195 F CB 0.946 40.105 39.000 0.264 0.000 1.279 195 F HN 0.494 nan 8.300 nan 0.000 0.441 196 T N 1.131 115.951 114.554 0.443 0.000 2.867 196 T HA 0.804 5.156 4.350 0.003 0.000 0.282 196 T C -0.853 174.147 174.700 0.501 0.000 1.000 196 T CA -0.491 61.798 62.100 0.314 0.000 1.042 196 T CB 1.597 70.580 68.868 0.192 0.000 0.973 196 T HN 0.904 nan 8.240 nan 0.000 0.465 197 F N 0.738 120.822 119.950 0.223 0.000 2.650 197 F HA 0.796 5.324 4.527 0.003 0.000 0.320 197 F C -1.674 174.258 175.800 0.220 0.000 1.091 197 F CA -2.041 56.112 58.000 0.255 0.000 0.962 197 F CB 1.692 40.879 39.000 0.312 0.000 1.363 197 F HN 0.601 nan 8.300 nan 0.000 0.482 198 L N 3.999 125.414 121.223 0.320 0.000 2.529 198 L HA 0.525 4.867 4.340 0.003 0.000 0.258 198 L C -1.792 175.254 176.870 0.293 0.000 1.032 198 L CA -0.211 54.751 54.840 0.203 0.000 0.899 198 L CB 0.964 43.108 42.059 0.142 0.000 1.174 198 L HN 0.763 nan 8.230 nan 0.000 0.458 199 I N 5.247 126.045 120.570 0.379 0.000 2.321 199 I HA 0.408 4.580 4.170 0.003 0.000 0.291 199 I C -0.042 176.195 176.117 0.202 0.000 0.998 199 I CA -0.253 61.242 61.300 0.326 0.000 1.227 199 I CB 1.536 39.798 38.000 0.437 0.000 1.368 199 I HN 0.406 nan 8.210 nan 0.000 0.466 200 K N 5.665 126.152 120.400 0.145 0.000 2.535 200 K HA 0.479 4.801 4.320 0.003 0.000 0.251 200 K C -1.400 175.251 176.600 0.085 0.000 0.942 200 K CA -0.404 55.940 56.287 0.095 0.000 0.798 200 K CB 2.187 34.734 32.500 0.078 0.000 1.267 200 K HN 0.656 nan 8.250 nan 0.000 0.434 201 S N 3.020 118.763 115.700 0.071 0.000 2.552 201 S HA 0.462 4.934 4.470 0.003 0.000 0.314 201 S C -2.546 172.091 174.600 0.061 0.000 1.099 201 S CA -1.440 56.805 58.200 0.075 0.000 1.070 201 S CB 1.552 64.805 63.200 0.089 0.000 0.998 201 S HN 0.438 nan 8.310 nan 0.000 0.474 202 P HA 0.198 nan 4.420 nan 0.000 0.237 202 P C -0.703 176.630 177.300 0.055 0.000 1.701 202 P CA 0.454 63.584 63.100 0.050 0.000 0.955 202 P CB -0.398 31.330 31.700 0.048 0.000 1.937 203 D N -2.113 118.320 120.400 0.054 0.000 2.289 203 D HA -0.023 4.619 4.640 0.003 0.000 0.051 203 D C 0.585 176.911 176.300 0.043 0.000 1.458 203 D CA 0.374 54.410 54.000 0.059 0.000 0.899 203 D CB -0.652 40.204 40.800 0.093 0.000 3.034 203 D HN -0.025 nan 8.370 nan 0.000 0.204 204 S N -2.438 113.295 115.700 0.056 0.000 2.079 204 S HA 0.087 4.559 4.470 0.003 0.000 0.237 204 S C -0.482 174.137 174.600 0.030 0.000 0.900 204 S CA -0.239 57.973 58.200 0.019 0.000 1.599 204 S CB -0.639 62.556 63.200 -0.009 0.000 1.167 204 S HN 0.560 nan 8.310 nan 0.000 0.551 205 H N 4.127 123.155 119.070 -0.071 0.000 2.486 205 H HA 0.466 5.023 4.556 0.003 0.000 0.239 205 H C -2.750 172.474 175.328 -0.173 0.000 1.480 205 H CA -2.052 53.870 56.048 -0.210 0.000 1.324 205 H CB 1.032 30.558 29.762 -0.394 0.000 1.486 205 H HN 0.322 nan 8.280 nan 0.000 0.544 206 P HA 0.440 nan 4.420 nan 0.000 0.282 206 P C -1.085 176.321 177.300 0.175 0.000 1.287 206 P CA -0.425 62.748 63.100 0.122 0.000 0.792 206 P CB 1.978 33.745 31.700 0.111 0.000 1.163 207 A N -0.220 122.710 122.820 0.183 0.000 2.588 207 A HA 0.386 4.708 4.320 0.003 0.000 0.305 207 A C -1.002 176.655 177.584 0.121 0.000 0.991 207 A CA -0.373 51.780 52.037 0.194 0.000 0.784 207 A CB -0.282 18.797 19.000 0.132 0.000 1.189 207 A HN 0.427 nan 8.150 nan 0.000 0.390 208 D N -0.038 120.430 120.400 0.112 0.000 2.453 208 D HA 0.463 5.105 4.640 0.003 0.000 0.256 208 D C 0.527 176.912 176.300 0.142 0.000 1.152 208 D CA 1.254 55.328 54.000 0.124 0.000 0.818 208 D CB 1.301 42.132 40.800 0.052 0.000 1.259 208 D HN 1.806 nan 8.370 nan 0.000 0.531 209 G N 0.217 109.098 108.800 0.134 0.000 2.355 209 G HA2 0.127 4.088 3.960 0.003 0.000 0.619 209 G HA3 0.127 4.088 3.960 0.003 0.000 0.619 209 G C -1.492 173.450 174.900 0.070 0.000 1.337 209 G CA -0.961 44.216 45.100 0.129 0.000 0.993 209 G HN 0.034 nan 8.290 nan 0.000 0.599 210 I N 0.031 120.619 120.570 0.030 0.000 3.002 210 I HA 0.854 5.026 4.170 0.003 0.000 0.310 210 I C 0.373 176.482 176.117 -0.012 0.000 1.087 210 I CA -0.895 60.395 61.300 -0.016 0.000 1.017 210 I CB 2.241 40.209 38.000 -0.053 0.000 1.226 210 I HN 1.412 nan 8.210 nan 0.000 0.443 211 A N 2.525 125.341 122.820 -0.006 0.000 2.566 211 A HA 0.619 4.941 4.320 0.003 0.000 0.297 211 A C -1.808 175.833 177.584 0.095 0.000 1.059 211 A CA -0.385 51.696 52.037 0.073 0.000 0.691 211 A CB 1.347 20.401 19.000 0.089 0.000 1.282 211 A HN 0.579 nan 8.150 nan 0.000 0.401 212 F N 3.588 123.552 119.950 0.024 0.000 2.361 212 F HA 0.711 5.239 4.527 0.003 0.000 0.364 212 F C -0.790 175.071 175.800 0.102 0.000 1.120 212 F CA -1.059 56.917 58.000 -0.040 0.000 1.102 212 F CB 0.450 39.501 39.000 0.084 0.000 1.183 212 F HN 0.568 nan 8.300 nan 0.000 0.476 213 F N 5.690 125.284 119.950 -0.594 0.000 2.556 213 F HA 0.824 5.352 4.527 0.003 0.000 0.327 213 F C -1.608 173.825 175.800 -0.612 0.000 1.059 213 F CA -1.809 55.909 58.000 -0.470 0.000 0.953 213 F CB 1.052 39.864 39.000 -0.313 0.000 1.227 213 F HN 0.213 nan 8.300 nan 0.000 0.478 214 I N 2.923 123.319 120.570 -0.291 0.000 2.418 214 I HA 0.529 4.701 4.170 0.003 0.000 0.287 214 I C -0.578 175.533 176.117 -0.011 0.000 1.008 214 I CA -0.442 60.677 61.300 -0.302 0.000 1.104 214 I CB 1.841 39.709 38.000 -0.220 0.000 1.264 214 I HN 0.895 nan 8.210 nan 0.000 0.438 215 S N 4.293 120.003 115.700 0.015 0.000 2.697 215 S HA 0.500 4.972 4.470 0.003 0.000 0.289 215 S C -0.848 173.785 174.600 0.054 0.000 1.149 215 S CA -1.118 57.147 58.200 0.108 0.000 0.850 215 S CB 1.586 64.937 63.200 0.251 0.000 1.151 215 S HN 0.641 nan 8.310 nan 0.000 0.491 216 N N 1.187 119.919 118.700 0.052 0.000 2.483 216 N HA 0.036 4.778 4.740 0.003 0.000 0.264 216 N C 1.597 177.122 175.510 0.024 0.000 1.197 216 N CA -0.518 52.557 53.050 0.042 0.000 0.927 216 N CB 0.130 38.637 38.487 0.033 0.000 1.065 216 N HN 0.654 nan 8.380 nan 0.000 0.461 217 I N 1.075 121.655 120.570 0.016 0.000 2.242 217 I HA -0.361 3.811 4.170 0.003 0.000 0.242 217 I C 1.163 177.261 176.117 -0.033 0.000 0.998 217 I CA 1.936 63.225 61.300 -0.017 0.000 1.283 217 I CB -1.307 36.666 38.000 -0.045 0.000 0.985 217 I HN 0.675 nan 8.210 nan 0.000 0.415 218 D N 0.904 121.286 120.400 -0.031 0.000 2.706 218 D HA 0.052 4.694 4.640 0.003 0.000 0.236 218 D C 0.440 176.723 176.300 -0.028 0.000 1.231 218 D CA -0.087 53.890 54.000 -0.038 0.000 0.828 218 D CB 0.190 40.963 40.800 -0.045 0.000 1.015 218 D HN 0.111 nan 8.370 nan 0.000 0.484 219 S N -0.164 115.530 115.700 -0.010 0.000 2.548 219 S HA 0.341 4.813 4.470 0.003 0.000 0.277 219 S C -0.291 174.282 174.600 -0.045 0.000 1.315 219 S CA -0.223 57.961 58.200 -0.027 0.000 1.050 219 S CB 0.708 63.908 63.200 0.001 0.000 0.918 219 S HN 0.244 nan 8.310 nan 0.000 0.497 220 S N 3.481 119.134 115.700 -0.079 0.000 2.548 220 S HA 0.482 4.953 4.470 0.003 0.000 0.286 220 S C -0.397 174.132 174.600 -0.119 0.000 1.098 220 S CA -0.740 57.412 58.200 -0.081 0.000 0.930 220 S CB 1.017 64.180 63.200 -0.061 0.000 1.070 220 S HN 0.761 nan 8.310 nan 0.000 0.480 221 I N 3.341 123.839 120.570 -0.118 0.000 2.919 221 I HA 0.011 4.183 4.170 0.003 0.000 0.299 221 I C -2.086 173.966 176.117 -0.109 0.000 1.221 221 I CA -0.778 60.441 61.300 -0.136 0.000 1.424 221 I CB -0.286 37.651 38.000 -0.104 0.000 1.358 221 I HN 0.327 nan 8.210 nan 0.000 0.551 222 P HA 0.107 nan 4.420 nan 0.000 0.272 222 P C -0.742 176.522 177.300 -0.060 0.000 1.230 222 P CA -0.325 62.726 63.100 -0.081 0.000 0.788 222 P CB 0.585 32.237 31.700 -0.079 0.000 0.949 223 S N 0.966 116.640 115.700 -0.043 0.000 2.481 223 S HA 0.414 4.886 4.470 0.003 0.000 0.276 223 S C 1.230 175.812 174.600 -0.029 0.000 1.247 223 S CA 0.626 58.804 58.200 -0.035 0.000 1.053 223 S CB -0.214 62.969 63.200 -0.029 0.000 0.925 223 S HN 0.893 nan 8.310 nan 0.000 0.491 224 G N 2.447 111.229 108.800 -0.031 0.000 2.136 224 G HA2 -0.299 3.662 3.960 0.003 0.000 0.242 224 G HA3 -0.299 3.662 3.960 0.003 0.000 0.242 224 G C 0.582 175.469 174.900 -0.022 0.000 0.989 224 G CA 0.264 45.349 45.100 -0.025 0.000 0.682 224 G HN 1.023 nan 8.290 nan 0.000 0.522 225 S N 0.085 115.768 115.700 -0.028 0.000 2.743 225 S HA 0.389 4.861 4.470 0.003 0.000 0.230 225 S C 1.208 175.793 174.600 -0.025 0.000 0.950 225 S CA 0.869 59.057 58.200 -0.021 0.000 0.976 225 S CB -0.210 62.965 63.200 -0.042 0.000 0.779 225 S HN 1.552 nan 8.310 nan 0.000 0.487 226 T N -1.630 112.906 114.554 -0.030 0.000 2.701 226 T HA 0.559 4.911 4.350 0.003 0.000 0.303 226 T C 1.461 176.145 174.700 -0.027 0.000 1.030 226 T CA 0.041 62.121 62.100 -0.033 0.000 1.010 226 T CB -0.010 68.834 68.868 -0.040 0.000 1.007 226 T HN 1.032 nan 8.240 nan 0.000 0.532 227 G N 2.486 111.267 108.800 -0.031 0.000 2.685 227 G HA2 -0.459 3.503 3.960 0.003 0.000 0.329 227 G HA3 -0.459 3.503 3.960 0.003 0.000 0.329 227 G C 0.945 175.843 174.900 -0.003 0.000 1.271 227 G CA 1.528 46.606 45.100 -0.036 0.000 1.003 227 G HN 1.352 nan 8.290 nan 0.000 0.549 228 R N 0.468 120.965 120.500 -0.005 0.000 2.226 228 R HA 0.095 4.437 4.340 0.003 0.000 0.246 228 R C 2.392 178.729 176.300 0.062 0.000 1.161 228 R CA 2.262 58.387 56.100 0.042 0.000 0.997 228 R CB -0.689 29.637 30.300 0.043 0.000 0.870 228 R HN 0.493 nan 8.270 nan 0.000 0.465 229 L N 0.377 121.633 121.223 0.055 0.000 2.592 229 L HA 0.271 4.612 4.340 0.003 0.000 0.227 229 L C 0.344 177.289 176.870 0.124 0.000 1.127 229 L CA -0.014 54.888 54.840 0.103 0.000 0.884 229 L CB -0.065 42.041 42.059 0.079 0.000 1.065 229 L HN 0.187 nan 8.230 nan 0.000 0.457 230 L N 0.420 121.680 121.223 0.061 0.000 4.137 230 L HA -0.312 4.029 4.340 0.003 0.000 0.421 230 L C 1.215 178.041 176.870 -0.074 0.000 1.162 230 L CA 0.426 55.277 54.840 0.019 0.000 0.978 230 L CB -2.481 39.619 42.059 0.068 0.000 1.957 230 L HN 0.515 nan 8.230 nan 0.000 0.978 231 G N -1.042 107.704 108.800 -0.090 0.000 2.203 231 G HA2 -0.324 3.637 3.960 0.003 0.000 0.263 231 G HA3 -0.324 3.637 3.960 0.003 0.000 0.263 231 G C 0.685 175.381 174.900 -0.340 0.000 1.012 231 G CA 0.711 45.706 45.100 -0.174 0.000 0.749 231 G HN 0.484 nan 8.290 nan 0.000 0.512 232 L N -2.561 118.422 121.223 -0.399 0.000 2.624 232 L HA 0.444 4.786 4.340 0.003 0.000 0.222 232 L C 0.660 177.001 176.870 -0.882 0.000 1.046 232 L CA 0.082 54.433 54.840 -0.816 0.000 0.872 232 L CB 0.206 41.599 42.059 -1.110 0.000 1.190 232 L HN 0.130 nan 8.230 nan 0.000 0.487 233 F N 0.617 120.486 119.950 -0.135 0.000 2.480 233 F HA 0.381 4.910 4.527 0.003 0.000 0.329 233 F C -1.484 174.272 175.800 -0.074 0.000 1.091 233 F CA -2.225 55.721 58.000 -0.090 0.000 0.972 233 F CB 0.448 39.412 39.000 -0.061 0.000 1.150 233 F HN -0.263 nan 8.300 nan 0.000 0.467 234 P HA -0.061 nan 4.420 nan 0.000 0.221 234 P C -0.583 176.748 177.300 0.051 0.000 1.150 234 P CA 1.242 64.365 63.100 0.038 0.000 0.800 234 P CB 0.283 31.997 31.700 0.022 0.000 0.787 235 D N -1.526 118.924 120.400 0.083 0.000 2.736 235 D HA 0.293 4.935 4.640 0.003 0.000 0.223 235 D C -0.982 175.337 176.300 0.032 0.000 1.231 235 D CA -1.174 52.854 54.000 0.046 0.000 0.818 235 D CB 1.005 41.820 40.800 0.025 0.000 1.587 235 D HN -0.119 nan 8.370 nan 0.000 0.463 236 A N 2.440 125.263 122.820 0.004 0.000 3.117 236 A HA 0.191 4.513 4.320 0.003 0.000 0.255 236 A C 0.347 177.903 177.584 -0.046 0.000 1.583 236 A CA -0.490 51.525 52.037 -0.037 0.000 1.234 236 A CB -1.318 17.672 19.000 -0.017 0.000 1.076 236 A HN 0.556 nan 8.150 nan 0.000 0.653 237 N N 0.000 118.673 118.700 -0.046 0.000 1.763 237 N HA 0.000 4.742 4.740 0.003 0.000 0.220 237 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 237 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667