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 1ad9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRSSSNGD TFLYWFQQKP GKAPKLLMYR DATA SEQUENCE MSNLASGVPS RFSGSGSGTE FTLTISSLQP DDFATYYcMQ HLEYPFTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.046 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 I N 2.651 123.248 120.570 0.046 0.000 2.331 2 I HA 0.177 4.349 4.170 0.003 0.000 0.292 2 I C 0.173 176.318 176.117 0.047 0.000 0.998 2 I CA -0.596 60.724 61.300 0.033 0.000 1.267 2 I CB 1.488 39.494 38.000 0.009 0.000 1.386 2 I HN 0.112 nan 8.210 nan 0.000 0.476 3 Q N 6.229 126.058 119.800 0.048 0.000 2.256 3 Q HA 0.483 4.825 4.340 0.003 0.000 0.254 3 Q C -0.790 175.249 176.000 0.064 0.000 0.916 3 Q CA 0.005 55.844 55.803 0.061 0.000 0.932 3 Q CB 1.386 30.158 28.738 0.057 0.000 1.207 3 Q HN 0.394 nan 8.270 nan 0.000 0.426 4 M N 2.211 121.858 119.600 0.079 0.000 2.167 4 M HA 0.393 4.875 4.480 0.003 0.000 0.333 4 M C -0.554 175.811 176.300 0.108 0.000 1.030 4 M CA -0.526 54.825 55.300 0.084 0.000 0.963 4 M CB 1.142 33.781 32.600 0.066 0.000 1.589 4 M HN 0.678 nan 8.290 nan 0.000 0.431 5 T N 1.148 115.766 114.554 0.106 0.000 2.841 5 T HA 0.710 5.061 4.350 0.003 0.000 0.283 5 T C -0.518 174.260 174.700 0.131 0.000 1.000 5 T CA -0.791 61.377 62.100 0.113 0.000 0.977 5 T CB 2.185 71.107 68.868 0.090 0.000 0.979 5 T HN 0.648 nan 8.240 nan 0.000 0.446 6 Q N 1.466 121.353 119.800 0.145 0.000 2.309 6 Q HA 0.713 5.054 4.340 0.003 0.000 0.264 6 Q C -1.011 175.072 176.000 0.137 0.000 1.008 6 Q CA -0.969 54.935 55.803 0.169 0.000 0.853 6 Q CB 2.393 31.256 28.738 0.208 0.000 1.314 6 Q HN 0.766 nan 8.270 nan 0.000 0.448 7 S N 2.265 118.047 115.700 0.137 0.000 2.546 7 S HA 0.564 5.036 4.470 0.003 0.000 0.272 7 S C -2.552 172.105 174.600 0.096 0.000 1.140 7 S CA -0.922 57.339 58.200 0.102 0.000 0.920 7 S CB 1.871 65.119 63.200 0.080 0.000 1.083 7 S HN 0.463 nan 8.310 nan 0.000 0.476 8 P HA 0.331 nan 4.420 nan 0.000 0.281 8 P C 0.630 177.977 177.300 0.079 0.000 1.281 8 P CA -0.584 62.558 63.100 0.069 0.000 0.811 8 P CB 0.752 32.485 31.700 0.055 0.000 1.154 9 S N -0.892 114.849 115.700 0.068 0.000 2.368 9 S HA -0.007 4.464 4.470 0.003 0.000 0.224 9 S C 0.785 175.425 174.600 0.067 0.000 1.029 9 S CA 0.960 59.201 58.200 0.068 0.000 0.988 9 S CB -1.008 62.227 63.200 0.057 0.000 0.838 9 S HN 0.583 nan 8.310 nan 0.000 0.462 10 T N 2.073 116.664 114.554 0.063 0.000 2.876 10 T HA 0.692 5.044 4.350 0.003 0.000 0.289 10 T C -1.558 173.191 174.700 0.082 0.000 1.014 10 T CA -0.538 61.606 62.100 0.074 0.000 0.986 10 T CB 1.942 70.843 68.868 0.054 0.000 1.021 10 T HN 0.195 nan 8.240 nan 0.000 0.458 11 L N 2.652 123.941 121.223 0.109 0.000 2.441 11 L HA 0.567 4.908 4.340 0.003 0.000 0.270 11 L C -0.602 176.359 176.870 0.151 0.000 0.973 11 L CA -0.307 54.596 54.840 0.106 0.000 0.842 11 L CB 1.847 43.954 42.059 0.081 0.000 1.239 11 L HN 0.631 nan 8.230 nan 0.000 0.406 12 S N 4.025 119.818 115.700 0.155 0.000 2.439 12 S HA 0.887 5.359 4.470 0.003 0.000 0.282 12 S C -0.082 174.630 174.600 0.185 0.000 1.170 12 S CA -0.215 58.115 58.200 0.217 0.000 1.054 12 S CB 0.887 64.233 63.200 0.242 0.000 0.956 12 S HN 0.843 nan 8.310 nan 0.000 0.490 13 A N 2.818 125.777 122.820 0.232 0.000 2.539 13 A HA 0.835 5.157 4.320 0.003 0.000 0.296 13 A C -0.306 177.434 177.584 0.259 0.000 1.073 13 A CA -0.919 51.223 52.037 0.176 0.000 0.700 13 A CB 1.373 20.422 19.000 0.081 0.000 1.296 13 A HN 0.746 nan 8.150 nan 0.000 0.405 14 S N 0.099 115.898 115.700 0.164 0.000 2.593 14 S HA 0.631 5.103 4.470 0.003 0.000 0.297 14 S C -0.111 174.585 174.600 0.159 0.000 1.112 14 S CA -0.739 57.568 58.200 0.179 0.000 1.043 14 S CB 1.291 64.540 63.200 0.082 0.000 1.054 14 S HN 1.064 nan 8.310 nan 0.000 0.516 15 V N 2.442 122.485 119.914 0.215 0.000 2.625 15 V HA 0.356 4.477 4.120 0.003 0.000 0.305 15 V C 1.639 177.759 176.094 0.043 0.000 1.055 15 V CA 1.721 64.104 62.300 0.139 0.000 1.209 15 V CB -0.459 31.455 31.823 0.151 0.000 0.877 15 V HN 1.521 nan 8.190 nan 0.000 0.489 16 G N 3.522 112.317 108.800 -0.008 0.000 2.213 16 G HA2 -0.174 3.788 3.960 0.003 0.000 0.226 16 G HA3 -0.174 3.788 3.960 0.003 0.000 0.226 16 G C -0.044 174.828 174.900 -0.047 0.000 0.992 16 G CA 0.032 45.115 45.100 -0.029 0.000 0.632 16 G HN 0.666 nan 8.290 nan 0.000 0.511 17 D N -0.143 120.227 120.400 -0.049 0.000 2.377 17 D HA 0.461 5.103 4.640 0.003 0.000 0.245 17 D C 0.727 176.965 176.300 -0.103 0.000 1.196 17 D CA -0.203 53.761 54.000 -0.059 0.000 0.962 17 D CB 0.512 41.289 40.800 -0.038 0.000 1.127 17 D HN 0.265 nan 8.370 nan 0.000 0.471 18 R N 0.940 121.382 120.500 -0.097 0.000 2.247 18 R HA 0.359 4.700 4.340 0.003 0.000 0.329 18 R C -1.339 174.882 176.300 -0.132 0.000 1.014 18 R CA -0.495 55.530 56.100 -0.126 0.000 0.907 18 R CB 0.203 30.443 30.300 -0.101 0.000 1.146 18 R HN 0.129 nan 8.270 nan 0.000 0.499 19 V N 3.564 123.368 119.914 -0.184 0.000 2.481 19 V HA 0.348 4.470 4.120 0.003 0.000 0.286 19 V C 0.352 176.317 176.094 -0.215 0.000 1.042 19 V CA -0.519 61.670 62.300 -0.185 0.000 0.928 19 V CB 1.622 33.309 31.823 -0.227 0.000 0.986 19 V HN 0.841 nan 8.190 nan 0.000 0.462 20 T N 2.889 117.345 114.554 -0.164 0.000 2.841 20 T HA 0.757 5.108 4.350 0.003 0.000 0.285 20 T C -0.847 173.772 174.700 -0.135 0.000 0.991 20 T CA -0.502 61.499 62.100 -0.165 0.000 0.966 20 T CB 1.114 69.920 68.868 -0.103 0.000 0.962 20 T HN 0.336 nan 8.240 nan 0.000 0.438 21 I N 3.658 124.112 120.570 -0.193 0.000 2.412 21 I HA 0.484 4.655 4.170 0.003 0.000 0.296 21 I C 0.663 176.822 176.117 0.070 0.000 0.987 21 I CA -0.815 60.431 61.300 -0.090 0.000 1.180 21 I CB 2.193 40.063 38.000 -0.216 0.000 1.340 21 I HN 0.894 nan 8.210 nan 0.000 0.455 22 T N 2.026 116.694 114.554 0.191 0.000 2.855 22 T HA 0.567 4.919 4.350 0.003 0.000 0.281 22 T C -0.692 174.232 174.700 0.373 0.000 1.007 22 T CA -0.737 61.526 62.100 0.272 0.000 1.009 22 T CB 1.721 70.678 68.868 0.149 0.000 0.983 22 T HN 0.690 nan 8.240 nan 0.000 0.455 23 c N 3.169 122.012 118.600 0.405 0.000 2.712 23 c HA 0.858 5.430 4.570 0.003 0.000 0.308 23 c C -0.658 173.590 174.090 0.263 0.000 1.201 23 c CA -0.700 55.810 56.329 0.301 0.000 1.554 23 c CB 1.132 43.734 42.510 0.155 0.000 2.117 23 c HN 1.221 nan 8.230 nan 0.000 0.480 24 R N 3.396 124.008 120.500 0.187 0.000 2.538 24 R HA 0.594 4.936 4.340 0.003 0.000 0.292 24 R C -0.754 175.626 176.300 0.133 0.000 1.008 24 R CA 0.043 56.216 56.100 0.122 0.000 0.896 24 R CB 1.895 32.232 30.300 0.061 0.000 1.187 24 R HN 0.959 nan 8.270 nan 0.000 0.440 25 S N 1.796 117.591 115.700 0.158 0.000 2.565 25 S HA 0.134 4.605 4.470 0.003 0.000 0.290 25 S C 1.109 175.746 174.600 0.061 0.000 1.150 25 S CA -0.313 57.967 58.200 0.134 0.000 1.058 25 S CB 1.846 65.178 63.200 0.220 0.000 1.032 25 S HN 0.725 nan 8.310 nan 0.000 0.510 26 S N 2.061 117.789 115.700 0.045 0.000 2.447 26 S HA -0.054 4.417 4.470 0.003 0.000 0.233 26 S C 1.195 175.802 174.600 0.013 0.000 1.006 26 S CA 1.096 59.312 58.200 0.026 0.000 0.957 26 S CB -0.493 62.723 63.200 0.027 0.000 0.773 26 S HN 0.653 nan 8.310 nan 0.000 0.507 27 S N 1.533 117.129 115.700 -0.173 0.000 2.769 27 S HA 0.154 4.626 4.470 0.003 0.000 0.258 27 S C 1.267 175.843 174.600 -0.041 0.000 1.080 27 S CA 0.051 58.199 58.200 -0.087 0.000 0.943 27 S CB -0.267 62.891 63.200 -0.071 0.000 0.893 27 S HN 0.894 nan 8.310 nan 0.000 0.490 28 N N 1.406 120.094 118.700 -0.020 0.000 2.571 28 N HA 0.156 4.897 4.740 0.003 0.000 0.189 28 N C 1.252 176.787 175.510 0.043 0.000 1.154 28 N CA 0.751 53.822 53.050 0.035 0.000 0.907 28 N CB 0.054 38.596 38.487 0.093 0.000 0.977 28 N HN 0.411 nan 8.380 nan 0.000 0.449 29 G N 0.062 108.872 108.800 0.017 0.000 2.241 29 G HA2 -0.245 3.717 3.960 0.003 0.000 0.244 29 G HA3 -0.245 3.717 3.960 0.003 0.000 0.244 29 G C -0.438 174.493 174.900 0.051 0.000 0.998 29 G CA 0.208 45.323 45.100 0.025 0.000 0.621 29 G HN 0.447 nan 8.290 nan 0.000 0.519 30 D N 1.032 121.495 120.400 0.106 0.000 2.283 30 D HA 0.545 5.186 4.640 0.003 0.000 0.248 30 D C 0.208 176.617 176.300 0.182 0.000 1.072 30 D CA 0.447 54.548 54.000 0.168 0.000 0.929 30 D CB 1.167 42.131 40.800 0.274 0.000 1.182 30 D HN 0.055 nan 8.370 nan 0.000 0.433 31 T N 2.069 116.710 114.554 0.145 0.000 2.743 31 T HA 0.211 4.563 4.350 0.003 0.000 0.292 31 T C 0.105 174.846 174.700 0.069 0.000 0.972 31 T CA -0.496 61.651 62.100 0.078 0.000 0.967 31 T CB 0.040 68.937 68.868 0.048 0.000 0.926 31 T HN 0.068 nan 8.240 nan 0.000 0.459 32 F N 4.471 124.136 119.950 -0.475 0.000 2.651 32 F HA 0.425 4.954 4.527 0.002 0.000 0.347 32 F C 0.087 175.248 175.800 -1.065 0.000 1.284 32 F CA -1.243 56.163 58.000 -0.991 0.000 1.175 32 F CB -0.811 37.471 39.000 -1.197 0.000 1.542 32 F HN 0.298 nan 8.300 nan 0.000 0.661 33 L N 2.467 123.328 121.223 -0.604 0.000 2.422 33 L HA 0.612 4.953 4.340 0.003 0.000 0.264 33 L C -1.803 174.813 176.870 -0.422 0.000 0.984 33 L CA -0.648 53.821 54.840 -0.619 0.000 0.819 33 L CB 1.734 43.294 42.059 -0.832 0.000 1.330 33 L HN 0.108 nan 8.230 nan 0.000 0.410 34 Y N 2.220 122.300 120.300 -0.367 0.000 2.468 34 Y HA 0.510 5.061 4.550 0.002 0.000 0.342 34 Y C -1.195 174.380 175.900 -0.541 0.000 1.021 34 Y CA -1.147 56.694 58.100 -0.432 0.000 1.079 34 Y CB 1.883 40.049 38.460 -0.489 0.000 1.226 34 Y HN 0.572 nan 8.280 nan 0.000 0.460 35 W N 3.419 124.572 121.300 -0.246 0.000 2.538 35 W HA 0.616 5.276 4.660 0.001 0.000 0.322 35 W C -1.552 174.801 176.519 -0.276 0.000 1.028 35 W CA -0.413 56.867 57.345 -0.109 0.000 1.228 35 W CB 1.227 30.678 29.460 -0.015 0.000 1.356 35 W HN 0.248 nan 8.180 nan 0.000 0.452 36 F N 2.129 122.410 119.950 0.552 0.000 2.546 36 F HA 0.396 4.924 4.527 0.002 0.000 0.320 36 F C 0.146 176.159 175.800 0.355 0.000 1.076 36 F CA -1.110 57.115 58.000 0.375 0.000 0.928 36 F CB 2.058 41.263 39.000 0.341 0.000 1.189 36 F HN 0.145 nan 8.300 nan 0.000 0.465 37 Q N 2.743 122.758 119.800 0.358 0.000 2.312 37 Q HA 0.454 4.796 4.340 0.003 0.000 0.263 37 Q C -1.528 174.495 176.000 0.040 0.000 0.995 37 Q CA -0.707 55.084 55.803 -0.021 0.000 0.853 37 Q CB 2.124 30.803 28.738 -0.098 0.000 1.300 37 Q HN 0.790 nan 8.270 nan 0.000 0.448 38 Q N 3.352 123.128 119.800 -0.040 0.000 2.271 38 Q HA 0.374 4.716 4.340 0.003 0.000 0.268 38 Q C -1.650 174.349 176.000 -0.001 0.000 1.021 38 Q CA -0.575 55.254 55.803 0.042 0.000 0.802 38 Q CB 1.760 30.601 28.738 0.172 0.000 1.282 38 Q HN 0.546 nan 8.270 nan 0.000 0.431 39 K N 3.867 124.273 120.400 0.011 0.000 2.110 39 K HA 0.476 4.797 4.320 0.003 0.000 0.263 39 K C -2.362 174.259 176.600 0.035 0.000 0.975 39 K CA -1.937 54.364 56.287 0.024 0.000 0.895 39 K CB 1.132 33.650 32.500 0.029 0.000 1.060 39 K HN 0.477 nan 8.250 nan 0.000 0.448 40 P HA -0.115 nan 4.420 nan 0.000 0.262 40 P C 0.462 177.778 177.300 0.026 0.000 1.182 40 P CA 0.809 63.933 63.100 0.041 0.000 0.761 40 P CB 0.415 32.143 31.700 0.047 0.000 0.795 41 G N 1.606 110.417 108.800 0.019 0.000 2.168 41 G HA2 -0.214 3.748 3.960 0.003 0.000 0.263 41 G HA3 -0.214 3.748 3.960 0.003 0.000 0.263 41 G C 0.156 175.056 174.900 0.001 0.000 0.977 41 G CA 0.189 45.293 45.100 0.008 0.000 0.659 41 G HN 0.598 nan 8.290 nan 0.000 0.533 42 K N -0.196 120.205 120.400 0.002 0.000 2.350 42 K HA 0.808 5.130 4.320 0.003 0.000 0.241 42 K C 0.332 176.921 176.600 -0.018 0.000 0.994 42 K CA -0.072 56.212 56.287 -0.004 0.000 0.839 42 K CB 1.961 34.465 32.500 0.006 0.000 1.244 42 K HN 0.549 nan 8.250 nan 0.000 0.443 43 A N 2.078 124.881 122.820 -0.028 0.000 2.340 43 A HA 0.502 4.824 4.320 0.003 0.000 0.268 43 A C -2.225 175.333 177.584 -0.043 0.000 1.100 43 A CA -1.189 50.816 52.037 -0.053 0.000 0.803 43 A CB -0.352 18.615 19.000 -0.054 0.000 1.043 43 A HN 0.323 nan 8.150 nan 0.000 0.488 44 P HA 0.170 nan 4.420 nan 0.000 0.267 44 P C -0.572 176.752 177.300 0.041 0.000 1.200 44 P CA 0.094 63.165 63.100 -0.047 0.000 0.772 44 P CB 0.449 31.986 31.700 -0.272 0.000 0.855 45 K N 2.743 123.247 120.400 0.173 0.000 2.270 45 K HA 0.415 4.736 4.320 0.003 0.000 0.255 45 K C -1.036 175.775 176.600 0.351 0.000 0.936 45 K CA -0.981 55.416 56.287 0.183 0.000 0.809 45 K CB 0.929 33.476 32.500 0.078 0.000 1.131 45 K HN 0.248 nan 8.250 nan 0.000 0.427 46 L N 5.627 127.003 121.223 0.255 0.000 2.367 46 L HA 0.182 4.524 4.340 0.003 0.000 0.275 46 L C 0.003 176.843 176.870 -0.049 0.000 1.129 46 L CA 0.423 55.286 54.840 0.039 0.000 0.839 46 L CB 0.599 42.626 42.059 -0.052 0.000 1.133 46 L HN 0.867 nan 8.230 nan 0.000 0.453 47 L N 3.729 124.893 121.223 -0.099 0.000 2.488 47 L HA 0.297 4.638 4.340 0.003 0.000 0.186 47 L C 0.145 176.996 176.870 -0.031 0.000 1.124 47 L CA 0.035 54.810 54.840 -0.107 0.000 0.838 47 L CB -0.036 41.959 42.059 -0.105 0.000 1.107 47 L HN 0.480 nan 8.230 nan 0.000 0.494 48 M N 0.649 120.276 119.600 0.046 0.000 2.311 48 M HA 0.322 4.804 4.480 0.003 0.000 0.325 48 M C -1.280 175.093 176.300 0.121 0.000 1.061 48 M CA -0.604 54.747 55.300 0.086 0.000 0.957 48 M CB 1.420 34.168 32.600 0.246 0.000 1.646 48 M HN 0.011 nan 8.290 nan 0.000 0.434 49 Y N 0.368 120.697 120.300 0.049 0.000 2.409 49 Y HA 0.676 5.228 4.550 0.003 0.000 0.339 49 Y C 0.568 176.504 175.900 0.061 0.000 1.033 49 Y CA -1.313 56.856 58.100 0.114 0.000 1.094 49 Y CB 0.956 39.453 38.460 0.061 0.000 1.210 49 Y HN 0.839 nan 8.280 nan 0.000 0.456 50 R N 5.308 125.883 120.500 0.126 0.000 3.205 50 R HA -0.378 3.964 4.340 0.003 0.000 0.249 50 R C 0.392 176.650 176.300 -0.069 0.000 0.937 50 R CA 0.920 57.012 56.100 -0.015 0.000 0.641 50 R CB -2.080 28.238 30.300 0.029 0.000 1.114 50 R HN 1.248 nan 8.270 nan 0.000 0.451 51 M N -1.013 118.537 119.600 -0.083 0.000 2.760 51 M HA -0.429 4.053 4.480 0.003 0.000 0.130 51 M C 0.874 177.224 176.300 0.084 0.000 0.719 51 M CA 2.992 58.282 55.300 -0.015 0.000 0.496 51 M CB -1.666 30.928 32.600 -0.010 0.000 1.854 51 M HN 0.967 nan 8.290 nan 0.000 0.250 52 S N -1.198 114.499 115.700 -0.005 0.000 2.540 52 S HA 0.266 4.737 4.470 0.003 0.000 0.222 52 S C 0.168 174.690 174.600 -0.130 0.000 1.008 52 S CA 0.096 58.283 58.200 -0.021 0.000 0.939 52 S CB -0.033 63.166 63.200 -0.002 0.000 0.865 52 S HN 0.642 nan 8.310 nan 0.000 0.499 53 N N 2.521 121.033 118.700 -0.313 0.000 2.405 53 N HA 0.377 5.119 4.740 0.003 0.000 0.260 53 N C -0.857 174.360 175.510 -0.489 0.000 1.152 53 N CA -0.361 52.338 53.050 -0.586 0.000 0.948 53 N CB 0.766 38.449 38.487 -1.340 0.000 1.111 53 N HN 0.289 nan 8.380 nan 0.000 0.485 54 L N 2.809 123.907 121.223 -0.209 0.000 2.462 54 L HA 0.297 4.639 4.340 0.003 0.000 0.272 54 L C 0.280 177.184 176.870 0.056 0.000 1.166 54 L CA -0.053 54.754 54.840 -0.054 0.000 0.880 54 L CB -0.130 41.928 42.059 -0.002 0.000 1.142 54 L HN 0.601 nan 8.230 nan 0.000 0.473 55 A N 3.885 126.774 122.820 0.115 0.000 2.386 55 A HA 0.360 4.682 4.320 0.003 0.000 0.248 55 A C 0.394 178.041 177.584 0.105 0.000 1.082 55 A CA 0.020 52.178 52.037 0.202 0.000 0.789 55 A CB 0.145 19.210 19.000 0.109 0.000 1.025 55 A HN 0.830 nan 8.150 nan 0.000 0.490 56 S N 0.353 116.106 115.700 0.089 0.000 2.525 56 S HA 0.432 4.904 4.470 0.003 0.000 0.285 56 S C 1.425 176.039 174.600 0.023 0.000 1.283 56 S CA 1.074 59.303 58.200 0.048 0.000 1.072 56 S CB -0.210 63.005 63.200 0.024 0.000 0.867 56 S HN 2.389 nan 8.310 nan 0.000 0.492 57 G N 3.367 112.181 108.800 0.024 0.000 2.308 57 G HA2 -0.245 3.717 3.960 0.003 0.000 0.221 57 G HA3 -0.245 3.717 3.960 0.003 0.000 0.221 57 G C 0.131 175.040 174.900 0.015 0.000 1.032 57 G CA -0.091 45.020 45.100 0.017 0.000 0.623 57 G HN 1.063 nan 8.290 nan 0.000 0.506 58 V N 3.647 123.560 119.914 -0.001 0.000 2.599 58 V HA 0.349 4.471 4.120 0.003 0.000 0.300 58 V C -1.197 174.928 176.094 0.051 0.000 1.034 58 V CA -0.531 61.750 62.300 -0.033 0.000 1.115 58 V CB 0.813 32.562 31.823 -0.123 0.000 0.934 58 V HN 0.263 nan 8.190 nan 0.000 0.485 59 P HA 0.059 nan 4.420 nan 0.000 0.266 59 P C 0.777 178.215 177.300 0.230 0.000 1.195 59 P CA 0.074 63.291 63.100 0.194 0.000 0.768 59 P CB 0.454 32.313 31.700 0.265 0.000 0.838 60 S N 2.901 118.675 115.700 0.122 0.000 2.584 60 S HA -0.175 4.296 4.470 0.003 0.000 0.240 60 S C 1.443 176.074 174.600 0.051 0.000 0.975 60 S CA 0.413 58.662 58.200 0.083 0.000 0.949 60 S CB -0.711 62.514 63.200 0.042 0.000 0.761 60 S HN 0.581 nan 8.310 nan 0.000 0.536 61 R N 0.038 120.558 120.500 0.032 0.000 2.276 61 R HA 0.166 4.507 4.340 0.003 0.000 0.203 61 R C -0.436 175.728 176.300 -0.226 0.000 1.017 61 R CA 0.144 56.171 56.100 -0.122 0.000 1.010 61 R CB -0.341 29.834 30.300 -0.208 0.000 0.900 61 R HN 0.379 nan 8.270 nan 0.000 0.469 62 F N 2.021 121.924 119.950 -0.078 0.000 2.396 62 F HA 0.288 4.816 4.527 0.002 0.000 0.343 62 F C 0.461 176.197 175.800 -0.106 0.000 1.104 62 F CA 0.012 57.945 58.000 -0.112 0.000 1.161 62 F CB 1.660 40.608 39.000 -0.087 0.000 1.146 62 F HN 0.120 nan 8.300 nan 0.000 0.522 63 S N 1.277 116.994 115.700 0.029 0.000 2.570 63 S HA 0.926 5.398 4.470 0.003 0.000 0.270 63 S C -0.813 173.756 174.600 -0.051 0.000 1.149 63 S CA -0.768 57.425 58.200 -0.012 0.000 0.837 63 S CB 1.732 64.911 63.200 -0.035 0.000 1.124 63 S HN 0.990 nan 8.310 nan 0.000 0.465 64 G N 0.042 108.832 108.800 -0.016 0.000 2.660 64 G HA2 0.805 4.766 3.960 0.003 0.000 0.294 64 G HA3 0.805 4.766 3.960 0.003 0.000 0.294 64 G C -0.810 174.132 174.900 0.071 0.000 1.369 64 G CA -0.214 44.898 45.100 0.021 0.000 0.912 64 G HN 1.776 nan 8.290 nan 0.000 0.479 65 S N -1.131 114.647 115.700 0.130 0.000 2.727 65 S HA 0.969 5.441 4.470 0.003 0.000 0.278 65 S C -0.197 174.534 174.600 0.218 0.000 1.186 65 S CA 0.020 58.300 58.200 0.133 0.000 0.836 65 S CB 1.558 64.797 63.200 0.065 0.000 1.186 65 S HN 2.638 nan 8.310 nan 0.000 0.499 66 G N -0.430 108.465 108.800 0.159 0.000 2.345 66 G HA2 0.450 4.412 3.960 0.003 0.000 0.310 66 G HA3 0.450 4.412 3.960 0.003 0.000 0.310 66 G C -1.474 173.446 174.900 0.034 0.000 1.476 66 G CA -0.340 44.825 45.100 0.108 0.000 0.978 66 G HN 1.259 nan 8.290 nan 0.000 0.656 67 S N 0.077 115.692 115.700 -0.141 0.000 2.672 67 S HA 0.702 5.173 4.470 0.003 0.000 0.291 67 S C 1.065 175.534 174.600 -0.217 0.000 1.145 67 S CA 0.807 58.942 58.200 -0.108 0.000 1.013 67 S CB 1.146 64.304 63.200 -0.068 0.000 1.017 67 S HN 2.634 nan 8.310 nan 0.000 0.487 68 G N 3.453 112.184 108.800 -0.115 0.000 4.862 68 G HA2 -0.432 3.530 3.960 0.003 0.000 0.344 68 G HA3 -0.432 3.530 3.960 0.003 0.000 0.344 68 G C 1.146 175.909 174.900 -0.228 0.000 1.365 68 G CA 1.762 46.798 45.100 -0.107 0.000 1.066 68 G HN 1.212 nan 8.290 nan 0.000 0.808 69 T N -1.954 112.381 114.554 -0.364 0.000 2.990 69 T HA 0.456 4.808 4.350 0.003 0.000 0.249 69 T C 0.608 174.910 174.700 -0.663 0.000 1.039 69 T CA 1.099 62.971 62.100 -0.379 0.000 1.036 69 T CB 0.704 69.478 68.868 -0.156 0.000 0.994 69 T HN 0.437 nan 8.240 nan 0.000 0.489 70 E N 1.354 121.118 120.200 -0.726 0.000 2.133 70 E HA 0.557 4.909 4.350 0.003 0.000 0.274 70 E C -1.420 174.763 176.600 -0.696 0.000 0.930 70 E CA -0.487 55.592 56.400 -0.534 0.000 0.770 70 E CB 1.253 30.815 29.700 -0.230 0.000 1.104 70 E HN 0.373 nan 8.360 nan 0.000 0.403 71 F N 0.317 120.321 119.950 0.090 0.000 2.575 71 F HA 0.546 5.074 4.527 0.003 0.000 0.330 71 F C 0.696 176.655 175.800 0.266 0.000 1.056 71 F CA -0.893 57.204 58.000 0.162 0.000 0.964 71 F CB 2.023 41.113 39.000 0.149 0.000 1.258 71 F HN 0.088 nan 8.300 nan 0.000 0.484 72 T N 1.914 116.760 114.554 0.487 0.000 3.172 72 T HA 0.522 4.874 4.350 0.003 0.000 0.320 72 T C -2.007 172.727 174.700 0.055 0.000 1.085 72 T CA -0.489 61.781 62.100 0.283 0.000 1.052 72 T CB 0.890 69.825 68.868 0.111 0.000 1.107 72 T HN 0.618 nan 8.240 nan 0.000 0.458 73 L N 4.648 125.651 121.223 -0.367 0.000 2.307 73 L HA 0.843 5.184 4.340 0.003 0.000 0.282 73 L C -0.322 176.279 176.870 -0.449 0.000 1.051 73 L CA 0.331 54.720 54.840 -0.753 0.000 0.804 73 L CB 1.750 42.803 42.059 -1.677 0.000 1.197 73 L HN 0.780 nan 8.230 nan 0.000 0.431 74 T N 6.109 120.465 114.554 -0.331 0.000 2.861 74 T HA 0.590 4.942 4.350 0.003 0.000 0.287 74 T C -0.445 174.048 174.700 -0.346 0.000 1.003 74 T CA -0.173 61.757 62.100 -0.283 0.000 0.977 74 T CB 1.084 69.842 68.868 -0.183 0.000 0.996 74 T HN 0.425 nan 8.240 nan 0.000 0.448 75 I N 2.929 123.248 120.570 -0.418 0.000 2.390 75 I HA 0.195 4.366 4.170 0.003 0.000 0.283 75 I C 1.623 177.517 176.117 -0.372 0.000 1.016 75 I CA -0.651 60.307 61.300 -0.570 0.000 1.151 75 I CB 1.619 39.191 38.000 -0.713 0.000 1.293 75 I HN 0.788 nan 8.210 nan 0.000 0.458 76 S N 3.517 119.036 115.700 -0.301 0.000 2.365 76 S HA -0.105 4.367 4.470 0.003 0.000 0.221 76 S C 0.931 175.425 174.600 -0.176 0.000 1.037 76 S CA 0.889 58.970 58.200 -0.198 0.000 1.060 76 S CB -0.169 62.941 63.200 -0.150 0.000 0.974 76 S HN 0.547 nan 8.310 nan 0.000 0.427 77 S N 2.143 117.732 115.700 -0.185 0.000 2.406 77 S HA 0.507 4.979 4.470 0.003 0.000 0.224 77 S C -0.684 173.812 174.600 -0.173 0.000 1.426 77 S CA -0.692 57.423 58.200 -0.142 0.000 1.179 77 S CB 0.853 63.995 63.200 -0.097 0.000 1.042 77 S HN 0.460 nan 8.310 nan 0.000 0.479 78 L N 4.052 125.155 121.223 -0.200 0.000 2.640 78 L HA 0.004 4.346 4.340 0.003 0.000 0.280 78 L C 0.322 177.101 176.870 -0.152 0.000 1.229 78 L CA 1.270 55.965 54.840 -0.243 0.000 0.919 78 L CB 0.263 42.158 42.059 -0.273 0.000 1.168 78 L HN 0.513 nan 8.230 nan 0.000 0.496 79 Q N 7.053 126.768 119.800 -0.142 0.000 2.241 79 Q HA 0.375 4.717 4.340 0.003 0.000 0.262 79 Q C -1.717 174.310 176.000 0.045 0.000 1.014 79 Q CA -1.670 54.118 55.803 -0.025 0.000 0.885 79 Q CB 1.148 29.885 28.738 -0.002 0.000 1.311 79 Q HN 0.453 nan 8.270 nan 0.000 0.461 80 P HA -0.167 nan 4.420 nan 0.000 0.222 80 P C 0.482 177.978 177.300 0.327 0.000 1.147 80 P CA 1.345 64.653 63.100 0.347 0.000 0.790 80 P CB 0.358 32.177 31.700 0.199 0.000 0.780 81 D N -0.190 120.317 120.400 0.177 0.000 2.363 81 D HA -0.098 4.544 4.640 0.003 0.000 0.220 81 D C 0.980 177.381 176.300 0.168 0.000 0.994 81 D CA 0.601 54.699 54.000 0.163 0.000 0.890 81 D CB -0.399 40.477 40.800 0.127 0.000 0.906 81 D HN -0.058 nan 8.370 nan 0.000 0.530 82 D N -0.656 119.794 120.400 0.084 0.000 2.340 82 D HA -0.014 4.628 4.640 0.003 0.000 0.220 82 D C -0.220 176.081 176.300 0.002 0.000 1.039 82 D CA 0.056 54.094 54.000 0.063 0.000 0.866 82 D CB -0.187 40.550 40.800 -0.105 0.000 0.913 82 D HN 0.253 nan 8.370 nan 0.000 0.523 83 F N 1.335 121.380 119.950 0.158 0.000 2.462 83 F HA 0.433 4.961 4.527 0.002 0.000 0.360 83 F C 0.939 176.803 175.800 0.106 0.000 1.134 83 F CA -0.267 57.817 58.000 0.141 0.000 1.148 83 F CB 0.526 39.580 39.000 0.090 0.000 1.147 83 F HN -0.150 nan 8.300 nan 0.000 0.550 84 A N 1.829 124.774 122.820 0.208 0.000 2.573 84 A HA 0.783 5.105 4.320 0.003 0.000 0.310 84 A C -0.954 176.587 177.584 -0.072 0.000 1.142 84 A CA -0.811 51.231 52.037 0.007 0.000 0.620 84 A CB 0.763 19.657 19.000 -0.175 0.000 1.382 84 A HN 0.296 nan 8.150 nan 0.000 0.545 85 T N 0.830 115.250 114.554 -0.224 0.000 2.797 85 T HA 0.635 4.987 4.350 0.003 0.000 0.279 85 T C -1.662 172.795 174.700 -0.405 0.000 0.991 85 T CA 0.246 62.219 62.100 -0.210 0.000 0.979 85 T CB 0.448 69.222 68.868 -0.156 0.000 0.943 85 T HN 0.343 nan 8.240 nan 0.000 0.444 86 Y N 1.967 122.238 120.300 -0.049 0.000 2.328 86 Y HA 0.539 5.090 4.550 0.002 0.000 0.337 86 Y C -0.538 175.459 175.900 0.161 0.000 0.966 86 Y CA -1.044 57.147 58.100 0.151 0.000 1.136 86 Y CB 1.018 39.590 38.460 0.186 0.000 1.170 86 Y HN 0.588 nan 8.280 nan 0.000 0.470 87 Y N 1.814 122.472 120.300 0.598 0.000 2.429 87 Y HA 0.583 5.135 4.550 0.002 0.000 0.342 87 Y C 0.080 176.243 175.900 0.438 0.000 1.004 87 Y CA -1.354 57.053 58.100 0.512 0.000 1.075 87 Y CB 1.479 40.221 38.460 0.470 0.000 1.214 87 Y HN 0.709 nan 8.280 nan 0.000 0.455 88 c N 3.245 121.968 118.600 0.204 0.000 2.411 88 c HA 0.882 5.453 4.570 0.003 0.000 0.330 88 c C -0.440 173.577 174.090 -0.122 0.000 1.224 88 c CA -0.987 55.085 56.329 -0.429 0.000 1.770 88 c CB 0.628 42.477 42.510 -1.101 0.000 2.297 88 c HN 1.002 nan 8.230 nan 0.000 0.507 89 M N 3.564 123.025 119.600 -0.232 0.000 2.518 89 M HA 0.394 4.876 4.480 0.003 0.000 0.300 89 M C -1.182 174.876 176.300 -0.402 0.000 1.175 89 M CA -0.124 54.977 55.300 -0.333 0.000 0.890 89 M CB 2.177 34.473 32.600 -0.507 0.000 1.710 89 M HN 0.987 nan 8.290 nan 0.000 0.453 90 Q N 3.824 123.386 119.800 -0.397 0.000 2.290 90 Q HA 0.245 4.586 4.340 0.003 0.000 0.259 90 Q C -1.352 174.330 176.000 -0.529 0.000 0.941 90 Q CA -0.115 55.429 55.803 -0.431 0.000 0.912 90 Q CB 0.810 29.381 28.738 -0.278 0.000 1.244 90 Q HN 0.999 nan 8.270 nan 0.000 0.441 91 H N 2.695 121.321 119.070 -0.740 0.000 2.467 91 H HA 0.244 4.802 4.556 0.003 0.000 0.275 91 H C 0.410 175.503 175.328 -0.391 0.000 1.131 91 H CA -0.403 54.981 56.048 -1.106 0.000 0.989 91 H CB 0.436 29.363 29.762 -1.392 0.000 1.696 91 H HN 0.478 nan 8.280 nan 0.000 0.574 92 L N 0.118 121.151 121.223 -0.317 0.000 2.084 92 L HA 0.295 4.637 4.340 0.003 0.000 0.202 92 L C 0.418 177.171 176.870 -0.195 0.000 1.074 92 L CA 1.377 56.079 54.840 -0.231 0.000 0.757 92 L CB 0.214 42.089 42.059 -0.307 0.000 0.918 92 L HN 0.367 nan 8.230 nan 0.000 0.444 93 E N -2.326 117.785 120.200 -0.149 0.000 2.299 93 E HA 0.311 4.663 4.350 0.003 0.000 0.260 93 E C -1.576 174.990 176.600 -0.057 0.000 0.944 93 E CA -0.916 55.404 56.400 -0.135 0.000 0.815 93 E CB 1.415 31.085 29.700 -0.049 0.000 1.252 93 E HN -0.065 nan 8.360 nan 0.000 0.418 94 Y N 1.180 121.569 120.300 0.149 0.000 2.361 94 Y HA 0.305 4.856 4.550 0.002 0.000 0.332 94 Y C -1.715 174.225 175.900 0.068 0.000 1.101 94 Y CA -2.188 55.971 58.100 0.098 0.000 1.137 94 Y CB 0.481 38.945 38.460 0.007 0.000 1.207 94 Y HN 0.319 nan 8.280 nan 0.000 0.463 95 P HA 0.264 nan 4.420 nan 0.000 0.282 95 P C -0.933 176.575 177.300 0.346 0.000 1.259 95 P CA -0.420 62.829 63.100 0.249 0.000 0.826 95 P CB 0.899 32.682 31.700 0.138 0.000 1.064 96 F N 0.770 120.823 119.950 0.171 0.000 2.563 96 F HA 0.223 4.751 4.527 0.002 0.000 0.363 96 F C 1.435 177.259 175.800 0.040 0.000 1.123 96 F CA -0.036 57.997 58.000 0.055 0.000 1.307 96 F CB -0.386 38.649 39.000 0.058 0.000 1.115 96 F HN 0.250 nan 8.300 nan 0.000 0.592 97 T N 0.649 115.278 114.554 0.124 0.000 2.893 97 T HA 0.743 5.095 4.350 0.003 0.000 0.293 97 T C -0.736 173.958 174.700 -0.010 0.000 1.027 97 T CA -0.743 61.439 62.100 0.137 0.000 0.988 97 T CB 1.501 70.449 68.868 0.134 0.000 1.043 97 T HN 0.122 nan 8.240 nan 0.000 0.461 98 F N 0.500 120.514 119.950 0.108 0.000 2.461 98 F HA 0.791 5.319 4.527 0.002 0.000 0.337 98 F C 1.264 177.145 175.800 0.134 0.000 1.079 98 F CA -0.588 57.483 58.000 0.118 0.000 1.032 98 F CB 0.970 40.023 39.000 0.088 0.000 1.327 98 F HN 0.971 nan 8.300 nan 0.000 0.491 99 G N -0.601 108.449 108.800 0.417 0.000 2.488 99 G HA2 0.331 4.293 3.960 0.003 0.000 0.318 99 G HA3 0.331 4.293 3.960 0.003 0.000 0.318 99 G C 0.105 175.232 174.900 0.378 0.000 1.188 99 G CA -0.548 44.739 45.100 0.311 0.000 0.944 99 G HN 0.526 nan 8.290 nan 0.000 0.495 100 Q N -0.106 119.853 119.800 0.265 0.000 2.234 100 Q HA 0.062 4.404 4.340 0.003 0.000 0.206 100 Q C 1.218 177.377 176.000 0.264 0.000 0.980 100 Q CA 1.023 56.971 55.803 0.242 0.000 0.869 100 Q CB -0.700 28.133 28.738 0.158 0.000 0.912 100 Q HN 1.563 nan 8.270 nan 0.000 0.436 101 G N 0.280 109.193 108.800 0.188 0.000 2.692 101 G HA2 -0.138 3.824 3.960 0.003 0.000 0.686 101 G HA3 -0.138 3.824 3.960 0.003 0.000 0.686 101 G C -1.000 173.857 174.900 -0.071 0.000 1.243 101 G CA -0.147 44.822 45.100 -0.218 0.000 0.782 101 G HN 0.251 nan 8.290 nan 0.000 0.625 102 T N 0.631 115.153 114.554 -0.054 0.000 2.881 102 T HA 0.592 4.943 4.350 0.003 0.000 0.291 102 T C -0.093 174.659 174.700 0.087 0.000 0.990 102 T CA -0.433 61.706 62.100 0.066 0.000 0.976 102 T CB 0.973 69.926 68.868 0.142 0.000 0.970 102 T HN 0.778 nan 8.240 nan 0.000 0.438 103 K N 4.412 124.864 120.400 0.086 0.000 2.258 103 K HA 0.536 4.858 4.320 0.003 0.000 0.284 103 K C -0.871 175.840 176.600 0.185 0.000 1.051 103 K CA -0.586 55.775 56.287 0.123 0.000 0.923 103 K CB 0.768 33.332 32.500 0.106 0.000 1.046 103 K HN 0.423 nan 8.250 nan 0.000 0.474 104 V N 6.000 126.063 119.914 0.250 0.000 2.304 104 V HA 0.083 4.205 4.120 0.003 0.000 0.269 104 V C 0.276 176.632 176.094 0.436 0.000 1.036 104 V CA -0.452 62.013 62.300 0.275 0.000 0.840 104 V CB 0.420 32.378 31.823 0.226 0.000 1.036 104 V HN 0.942 nan 8.190 nan 0.000 0.466 105 E N 4.685 125.128 120.200 0.404 0.000 3.497 105 E HA 0.622 4.973 4.350 0.003 0.000 0.384 105 E C -0.008 176.834 176.600 0.402 0.000 0.451 105 E CA -0.712 55.932 56.400 0.407 0.000 2.217 105 E CB 0.477 30.381 29.700 0.341 0.000 2.185 105 E HN 0.329 nan 8.360 nan 0.000 0.461 106 K N -0.453 119.970 120.400 0.037 0.000 2.523 106 K HA 0.485 4.807 4.320 0.003 0.000 0.257 106 K C -1.611 174.826 176.600 -0.272 0.000 0.932 106 K CA -0.634 55.646 56.287 -0.011 0.000 0.812 106 K CB 1.714 34.272 32.500 0.096 0.000 1.326 106 K HN 0.694 nan 8.250 nan 0.000 0.433 107 R N -0.692 119.475 120.500 -0.555 0.000 2.762 107 R HA 0.543 4.885 4.340 0.003 0.000 0.271 107 R C -0.976 175.121 176.300 -0.338 0.000 1.038 107 R CA -0.886 54.931 56.100 -0.472 0.000 0.906 107 R CB 0.012 29.974 30.300 -0.565 0.000 1.259 107 R HN 0.630 nan 8.270 nan 0.000 0.457 108 T N -0.881 113.572 114.554 -0.167 0.000 2.900 108 T HA 0.264 4.615 4.350 0.003 0.000 0.307 108 T C 0.558 175.319 174.700 0.101 0.000 1.065 108 T CA -0.757 61.334 62.100 -0.015 0.000 1.105 108 T CB 0.910 69.777 68.868 -0.000 0.000 0.979 108 T HN 0.311 nan 8.240 nan 0.000 0.544 109 V N 1.981 122.009 119.914 0.190 0.000 2.585 109 V HA 0.457 4.579 4.120 0.003 0.000 0.296 109 V C 0.674 176.912 176.094 0.241 0.000 1.035 109 V CA 0.130 62.606 62.300 0.294 0.000 1.084 109 V CB 0.105 32.059 31.823 0.218 0.000 0.953 109 V HN 1.227 nan 8.190 nan 0.000 0.483 110 A N 5.236 128.245 122.820 0.315 0.000 2.375 110 A HA 0.811 5.133 4.320 0.003 0.000 0.291 110 A C 0.066 177.761 177.584 0.184 0.000 1.160 110 A CA -0.213 51.953 52.037 0.214 0.000 0.747 110 A CB 1.079 20.185 19.000 0.177 0.000 1.170 110 A HN 1.265 nan 8.150 nan 0.000 0.458 111 A N 4.391 127.276 122.820 0.109 0.000 2.498 111 A HA 0.600 4.922 4.320 0.003 0.000 0.239 111 A C -2.165 175.381 177.584 -0.064 0.000 1.068 111 A CA -0.893 51.138 52.037 -0.009 0.000 0.766 111 A CB -0.341 18.674 19.000 0.024 0.000 1.003 111 A HN 0.595 nan 8.150 nan 0.000 0.497 112 P HA 0.189 nan 4.420 nan 0.000 0.286 112 P C -0.625 176.617 177.300 -0.097 0.000 1.269 112 P CA -0.189 62.855 63.100 -0.093 0.000 0.787 112 P CB 1.053 32.532 31.700 -0.368 0.000 0.920 113 S N 2.103 117.788 115.700 -0.025 0.000 2.455 113 S HA 0.216 4.687 4.470 0.003 0.000 0.278 113 S C 0.514 174.932 174.600 -0.303 0.000 1.216 113 S CA -0.476 57.626 58.200 -0.163 0.000 1.055 113 S CB 0.032 63.228 63.200 -0.006 0.000 0.939 113 S HN 0.216 nan 8.310 nan 0.000 0.494 114 V N 4.745 124.362 119.914 -0.495 0.000 2.539 114 V HA 0.593 4.715 4.120 0.003 0.000 0.292 114 V C -0.556 175.070 176.094 -0.781 0.000 1.045 114 V CA -0.483 61.554 62.300 -0.438 0.000 0.945 114 V CB 0.612 32.259 31.823 -0.294 0.000 0.993 114 V HN 0.734 nan 8.190 nan 0.000 0.464 115 F N 3.668 123.533 119.950 -0.142 0.000 2.581 115 F HA 0.627 5.156 4.527 0.003 0.000 0.311 115 F C -0.388 175.152 175.800 -0.433 0.000 1.113 115 F CA -0.504 57.310 58.000 -0.310 0.000 0.935 115 F CB 1.914 40.693 39.000 -0.368 0.000 1.232 115 F HN 0.316 nan 8.300 nan 0.000 0.445 116 I N 3.575 123.964 120.570 -0.301 0.000 2.447 116 I HA 0.550 4.722 4.170 0.003 0.000 0.287 116 I C -1.708 174.215 176.117 -0.323 0.000 1.023 116 I CA -0.576 60.629 61.300 -0.158 0.000 1.083 116 I CB 0.872 38.955 38.000 0.137 0.000 1.245 116 I HN 0.430 nan 8.210 nan 0.000 0.434 117 F N 8.683 128.706 119.950 0.122 0.000 2.436 117 F HA 0.604 5.133 4.527 0.002 0.000 0.340 117 F C -2.135 173.558 175.800 -0.179 0.000 1.113 117 F CA -2.329 55.641 58.000 -0.051 0.000 1.022 117 F CB 1.039 40.030 39.000 -0.015 0.000 1.128 117 F HN 0.271 nan 8.300 nan 0.000 0.466 118 P HA 0.232 nan 4.420 nan 0.000 0.279 118 P C -2.696 174.485 177.300 -0.199 0.000 1.252 118 P CA -1.844 60.960 63.100 -0.493 0.000 0.811 118 P CB 0.664 31.841 31.700 -0.872 0.000 1.035 119 P HA 0.013 nan 4.420 nan 0.000 0.268 119 P C 0.273 177.475 177.300 -0.164 0.000 1.205 119 P CA 0.220 63.171 63.100 -0.248 0.000 0.771 119 P CB 0.292 31.710 31.700 -0.470 0.000 0.858 120 S N 1.414 117.043 115.700 -0.118 0.000 2.589 120 S HA 0.038 4.509 4.470 0.003 0.000 0.265 120 S C 0.876 175.443 174.600 -0.056 0.000 1.342 120 S CA -0.153 58.003 58.200 -0.073 0.000 1.005 120 S CB 0.332 63.492 63.200 -0.066 0.000 0.909 120 S HN 0.326 nan 8.310 nan 0.000 0.555 121 D N 0.934 121.319 120.400 -0.025 0.000 2.117 121 D HA -0.075 4.566 4.640 0.003 0.000 0.197 121 D C 1.942 178.234 176.300 -0.014 0.000 0.987 121 D CA 1.716 55.713 54.000 -0.005 0.000 0.829 121 D CB -0.271 40.532 40.800 0.005 0.000 0.961 121 D HN 0.806 nan 8.370 nan 0.000 0.460 122 E N 0.172 120.358 120.200 -0.024 0.000 2.085 122 E HA -0.254 4.097 4.350 0.003 0.000 0.194 122 E C 2.025 178.606 176.600 -0.033 0.000 0.994 122 E CA 0.881 57.266 56.400 -0.025 0.000 0.801 122 E CB -0.114 29.568 29.700 -0.029 0.000 0.743 122 E HN 0.359 nan 8.360 nan 0.000 0.453 123 Q N 0.621 120.391 119.800 -0.050 0.000 2.119 123 Q HA -0.118 4.223 4.340 0.003 0.000 0.201 123 Q C 2.187 178.153 176.000 -0.057 0.000 0.972 123 Q CA 0.785 56.551 55.803 -0.062 0.000 0.847 123 Q CB 0.082 28.765 28.738 -0.091 0.000 0.903 123 Q HN 0.306 nan 8.270 nan 0.000 0.433 124 L N 0.545 121.737 121.223 -0.052 0.000 2.201 124 L HA -0.112 4.230 4.340 0.003 0.000 0.212 124 L C 2.335 179.206 176.870 0.001 0.000 1.105 124 L CA 0.919 55.745 54.840 -0.022 0.000 0.775 124 L CB -0.237 41.831 42.059 0.016 0.000 0.913 124 L HN 0.113 nan 8.230 nan 0.000 0.440 125 K N 0.239 120.636 120.400 -0.004 0.000 2.551 125 K HA -0.047 4.275 4.320 0.003 0.000 0.192 125 K C 1.307 177.904 176.600 -0.005 0.000 1.027 125 K CA 0.901 57.188 56.287 0.001 0.000 1.059 125 K CB 0.202 32.702 32.500 -0.002 0.000 0.831 125 K HN 0.312 nan 8.250 nan 0.000 0.508 126 S N -2.425 113.268 115.700 -0.012 0.000 2.780 126 S HA 0.283 4.755 4.470 0.003 0.000 0.248 126 S C 1.042 175.634 174.600 -0.012 0.000 1.036 126 S CA 0.049 58.240 58.200 -0.014 0.000 1.061 126 S CB 0.939 64.126 63.200 -0.021 0.000 1.037 126 S HN 0.401 nan 8.310 nan 0.000 0.584 127 G N 1.557 110.353 108.800 -0.007 0.000 2.345 127 G HA2 -0.248 3.713 3.960 0.003 0.000 0.218 127 G HA3 -0.248 3.713 3.960 0.003 0.000 0.218 127 G C 0.320 175.215 174.900 -0.008 0.000 1.058 127 G CA 0.247 45.346 45.100 -0.002 0.000 0.632 127 G HN 1.357 nan 8.290 nan 0.000 0.508 128 T N -1.334 113.203 114.554 -0.028 0.000 2.945 128 T HA 0.891 5.242 4.350 0.003 0.000 0.286 128 T C -0.235 174.410 174.700 -0.092 0.000 1.025 128 T CA 0.409 62.481 62.100 -0.046 0.000 1.039 128 T CB 2.364 71.203 68.868 -0.048 0.000 1.068 128 T HN 1.916 nan 8.240 nan 0.000 0.497 129 A N 1.538 124.279 122.820 -0.132 0.000 2.381 129 A HA 0.738 5.060 4.320 0.003 0.000 0.299 129 A C -0.240 177.194 177.584 -0.249 0.000 1.049 129 A CA -0.896 50.984 52.037 -0.262 0.000 0.715 129 A CB 1.281 20.013 19.000 -0.447 0.000 1.222 129 A HN 1.362 nan 8.150 nan 0.000 0.428 130 S N 1.064 116.617 115.700 -0.245 0.000 2.594 130 S HA 0.683 5.155 4.470 0.003 0.000 0.296 130 S C -0.631 173.861 174.600 -0.179 0.000 1.124 130 S CA -0.659 57.424 58.200 -0.196 0.000 1.011 130 S CB 1.160 64.285 63.200 -0.126 0.000 1.016 130 S HN 0.957 nan 8.310 nan 0.000 0.485 131 V N 2.864 122.661 119.914 -0.194 0.000 2.439 131 V HA 0.550 4.671 4.120 0.003 0.000 0.282 131 V C -0.148 176.027 176.094 0.136 0.000 1.039 131 V CA -0.729 61.547 62.300 -0.040 0.000 0.913 131 V CB 1.252 33.032 31.823 -0.072 0.000 0.983 131 V HN 0.804 nan 8.190 nan 0.000 0.460 132 V N 3.701 123.842 119.914 0.378 0.000 2.459 132 V HA 0.401 4.522 4.120 0.003 0.000 0.295 132 V C -0.173 176.329 176.094 0.679 0.000 1.029 132 V CA -0.423 62.185 62.300 0.513 0.000 0.874 132 V CB 1.743 33.781 31.823 0.359 0.000 0.985 132 V HN 1.042 nan 8.190 nan 0.000 0.438 133 c N 6.885 125.841 118.600 0.593 0.000 2.319 133 c HA 0.759 5.331 4.570 0.003 0.000 0.323 133 c C -0.469 173.780 174.090 0.264 0.000 1.277 133 c CA -0.635 55.857 56.329 0.271 0.000 1.517 133 c CB 0.435 42.841 42.510 -0.173 0.000 2.206 133 c HN 0.841 nan 8.230 nan 0.000 0.486 134 L N 6.889 128.286 121.223 0.290 0.000 2.309 134 L HA 0.698 5.040 4.340 0.003 0.000 0.282 134 L C -1.000 176.008 176.870 0.231 0.000 1.036 134 L CA -0.083 54.958 54.840 0.334 0.000 0.806 134 L CB 1.191 43.562 42.059 0.521 0.000 1.220 134 L HN 0.633 nan 8.230 nan 0.000 0.429 135 L N 5.062 126.420 121.223 0.223 0.000 2.366 135 L HA 0.442 4.784 4.340 0.003 0.000 0.266 135 L C -0.615 176.481 176.870 0.378 0.000 1.010 135 L CA -0.515 54.427 54.840 0.170 0.000 0.879 135 L CB 1.104 43.158 42.059 -0.009 0.000 1.228 135 L HN 0.640 nan 8.230 nan 0.000 0.439 136 N N 3.157 122.062 118.700 0.340 0.000 2.479 136 N HA 0.224 4.966 4.740 0.003 0.000 0.285 136 N C -0.271 175.415 175.510 0.293 0.000 1.075 136 N CA -0.123 53.122 53.050 0.324 0.000 0.967 136 N CB 0.701 39.398 38.487 0.349 0.000 1.137 136 N HN 0.367 nan 8.380 nan 0.000 0.472 137 N N 1.969 120.773 118.700 0.174 0.000 2.650 137 N HA -0.245 4.496 4.740 0.003 0.000 0.300 137 N C -1.223 174.370 175.510 0.139 0.000 1.197 137 N CA 1.045 54.137 53.050 0.069 0.000 0.746 137 N CB -1.149 37.375 38.487 0.061 0.000 0.976 137 N HN 0.462 nan 8.380 nan 0.000 0.558 138 F N -0.297 119.703 119.950 0.084 0.000 2.629 138 F HA 0.817 5.346 4.527 0.003 0.000 0.316 138 F C -0.991 174.966 175.800 0.260 0.000 1.081 138 F CA -1.386 56.643 58.000 0.047 0.000 0.954 138 F CB 1.464 40.334 39.000 -0.217 0.000 1.337 138 F HN 0.122 nan 8.300 nan 0.000 0.474 139 Y N 2.029 122.559 120.300 0.384 0.000 2.480 139 Y HA 0.547 5.099 4.550 0.004 0.000 0.329 139 Y C -3.015 173.171 175.900 0.478 0.000 1.127 139 Y CA -2.070 56.263 58.100 0.389 0.000 1.037 139 Y CB 2.575 41.154 38.460 0.198 0.000 1.320 139 Y HN 0.546 nan 8.280 nan 0.000 0.446 140 P HA 0.175 nan 4.420 nan 0.000 0.279 140 P C 0.346 177.603 177.300 -0.072 0.000 1.282 140 P CA -0.193 62.452 63.100 -0.758 0.000 0.788 140 P CB 1.238 32.564 31.700 -0.624 0.000 1.139 141 R N -0.183 120.128 120.500 -0.316 0.000 2.117 141 R HA -0.144 4.198 4.340 0.003 0.000 0.243 141 R C 0.051 176.374 176.300 0.039 0.000 1.143 141 R CA 1.427 57.323 56.100 -0.340 0.000 0.968 141 R CB -0.729 29.123 30.300 -0.747 0.000 0.863 141 R HN 0.563 nan 8.270 nan 0.000 0.444 142 E N 0.008 120.182 120.200 -0.044 0.000 2.585 142 E HA 0.134 4.485 4.350 0.003 0.000 0.252 142 E C -0.785 175.816 176.600 0.001 0.000 0.981 142 E CA 0.578 56.954 56.400 -0.039 0.000 0.943 142 E CB 0.648 30.291 29.700 -0.096 0.000 0.923 142 E HN 0.320 nan 8.360 nan 0.000 0.486 143 A N 3.638 126.452 122.820 -0.010 0.000 2.566 143 A HA 0.522 4.844 4.320 0.003 0.000 0.297 143 A C -1.121 176.425 177.584 -0.063 0.000 1.059 143 A CA -0.909 51.097 52.037 -0.053 0.000 0.691 143 A CB 1.406 20.288 19.000 -0.196 0.000 1.282 143 A HN 0.397 nan 8.150 nan 0.000 0.401 144 K N 2.100 122.455 120.400 -0.074 0.000 2.307 144 K HA 0.638 4.960 4.320 0.003 0.000 0.263 144 K C -1.512 175.035 176.600 -0.088 0.000 0.973 144 K CA -0.401 55.850 56.287 -0.060 0.000 0.846 144 K CB 1.497 33.968 32.500 -0.048 0.000 1.100 144 K HN 0.473 nan 8.250 nan 0.000 0.438 145 V N 4.256 124.124 119.914 -0.076 0.000 2.347 145 V HA 0.206 4.327 4.120 0.003 0.000 0.280 145 V C -0.550 175.483 176.094 -0.102 0.000 1.021 145 V CA -0.716 61.502 62.300 -0.136 0.000 0.847 145 V CB 1.154 32.901 31.823 -0.128 0.000 0.990 145 V HN 0.729 nan 8.190 nan 0.000 0.444 146 Q N 4.214 123.927 119.800 -0.145 0.000 2.348 146 Q HA 0.410 4.751 4.340 0.003 0.000 0.265 146 Q C -1.441 174.516 176.000 -0.071 0.000 0.998 146 Q CA -0.230 55.541 55.803 -0.054 0.000 0.831 146 Q CB 1.063 29.777 28.738 -0.040 0.000 1.251 146 Q HN 0.656 nan 8.270 nan 0.000 0.456 147 W N 3.669 124.976 121.300 0.011 0.000 2.315 147 W HA 0.477 5.138 4.660 0.001 0.000 0.316 147 W C -0.095 176.419 176.519 -0.008 0.000 1.211 147 W CA -0.440 56.917 57.345 0.020 0.000 1.201 147 W CB 1.189 30.677 29.460 0.047 0.000 1.184 147 W HN 0.359 nan 8.180 nan 0.000 0.544 148 K N 2.532 123.087 120.400 0.258 0.000 2.545 148 K HA 0.447 4.769 4.320 0.003 0.000 0.252 148 K C -1.386 175.220 176.600 0.011 0.000 0.948 148 K CA -0.815 55.523 56.287 0.084 0.000 0.827 148 K CB 2.034 34.539 32.500 0.008 0.000 1.128 148 K HN 0.122 nan 8.250 nan 0.000 0.429 149 V N 3.381 123.232 119.914 -0.104 0.000 2.333 149 V HA 0.111 4.233 4.120 0.003 0.000 0.274 149 V C -0.170 175.670 176.094 -0.423 0.000 1.028 149 V CA -0.506 61.586 62.300 -0.348 0.000 0.851 149 V CB 1.014 32.607 31.823 -0.384 0.000 1.000 149 V HN 0.850 nan 8.190 nan 0.000 0.456 150 D N 3.920 124.071 120.400 -0.415 0.000 2.689 150 D HA -0.219 4.422 4.640 0.003 0.000 0.237 150 D C 0.724 176.922 176.300 -0.170 0.000 1.148 150 D CA 1.279 55.121 54.000 -0.264 0.000 0.656 150 D CB -1.221 39.459 40.800 -0.200 0.000 1.050 150 D HN 0.985 nan 8.370 nan 0.000 0.426 151 N N -1.728 116.885 118.700 -0.145 0.000 2.727 151 N HA -0.252 4.490 4.740 0.003 0.000 0.249 151 N C -1.047 174.417 175.510 -0.077 0.000 1.048 151 N CA 1.266 54.261 53.050 -0.091 0.000 0.714 151 N CB -0.534 37.912 38.487 -0.070 0.000 0.959 151 N HN 0.565 nan 8.380 nan 0.000 0.544 152 A N 0.580 123.345 122.820 -0.092 0.000 2.357 152 A HA 0.621 4.943 4.320 0.003 0.000 0.295 152 A C -0.349 177.211 177.584 -0.040 0.000 1.121 152 A CA -0.624 51.372 52.037 -0.069 0.000 0.742 152 A CB 0.833 19.774 19.000 -0.098 0.000 1.181 152 A HN 0.212 nan 8.150 nan 0.000 0.454 153 L N 2.406 123.622 121.223 -0.011 0.000 2.540 153 L HA 0.112 4.454 4.340 0.003 0.000 0.276 153 L C 0.556 177.445 176.870 0.031 0.000 1.212 153 L CA 1.046 55.898 54.840 0.020 0.000 0.893 153 L CB 0.188 42.259 42.059 0.019 0.000 1.138 153 L HN 0.620 nan 8.230 nan 0.000 0.491 154 Q N 2.103 121.947 119.800 0.074 0.000 2.226 154 Q HA 0.753 5.095 4.340 0.003 0.000 0.256 154 Q C -0.636 175.413 176.000 0.082 0.000 0.962 154 Q CA -0.534 55.311 55.803 0.070 0.000 0.887 154 Q CB 2.106 30.898 28.738 0.089 0.000 1.282 154 Q HN 0.668 nan 8.270 nan 0.000 0.449 155 S N -2.036 113.698 115.700 0.056 0.000 2.605 155 S HA 0.573 5.045 4.470 0.003 0.000 0.279 155 S C 0.193 174.816 174.600 0.039 0.000 1.166 155 S CA -0.171 58.062 58.200 0.056 0.000 0.975 155 S CB 1.148 64.376 63.200 0.046 0.000 1.111 155 S HN 1.017 nan 8.310 nan 0.000 0.465 156 G N 2.553 111.377 108.800 0.041 0.000 2.132 156 G HA2 -0.216 3.746 3.960 0.003 0.000 0.228 156 G HA3 -0.216 3.746 3.960 0.003 0.000 0.228 156 G C -0.007 174.901 174.900 0.012 0.000 1.000 156 G CA 0.192 45.308 45.100 0.027 0.000 0.693 156 G HN 1.611 nan 8.290 nan 0.000 0.515 157 N N -0.694 118.007 118.700 0.001 0.000 2.301 157 N HA 0.339 5.080 4.740 0.003 0.000 0.247 157 N C -0.043 175.421 175.510 -0.077 0.000 1.347 157 N CA 0.565 53.594 53.050 -0.034 0.000 0.844 157 N CB 0.146 38.608 38.487 -0.042 0.000 1.332 157 N HN 1.072 nan 8.380 nan 0.000 0.494 158 S N -0.723 114.960 115.700 -0.028 0.000 2.556 158 S HA 0.597 5.069 4.470 0.003 0.000 0.271 158 S C -1.308 173.329 174.600 0.061 0.000 1.135 158 S CA -0.716 57.475 58.200 -0.014 0.000 0.858 158 S CB 2.445 65.662 63.200 0.028 0.000 1.114 158 S HN 0.107 nan 8.310 nan 0.000 0.468 159 Q N 0.787 120.635 119.800 0.081 0.000 2.323 159 Q HA 0.451 4.793 4.340 0.003 0.000 0.271 159 Q C -1.089 174.984 176.000 0.123 0.000 1.048 159 Q CA -0.559 55.297 55.803 0.087 0.000 0.792 159 Q CB 2.639 31.410 28.738 0.055 0.000 1.280 159 Q HN 0.729 nan 8.270 nan 0.000 0.441 160 E N 0.731 121.002 120.200 0.118 0.000 2.250 160 E HA 0.585 4.937 4.350 0.003 0.000 0.265 160 E C -0.851 175.812 176.600 0.105 0.000 1.033 160 E CA -0.529 55.947 56.400 0.127 0.000 0.888 160 E CB 1.872 31.642 29.700 0.117 0.000 1.151 160 E HN 0.293 nan 8.360 nan 0.000 0.412 161 S N 0.743 116.512 115.700 0.115 0.000 2.562 161 S HA 0.374 4.845 4.470 0.003 0.000 0.274 161 S C -1.567 173.106 174.600 0.121 0.000 1.160 161 S CA -0.676 57.584 58.200 0.101 0.000 0.933 161 S CB 1.081 64.333 63.200 0.088 0.000 1.100 161 S HN 0.218 nan 8.310 nan 0.000 0.468 162 V N 4.051 124.033 119.914 0.114 0.000 2.604 162 V HA 0.606 4.728 4.120 0.003 0.000 0.305 162 V C 0.666 176.838 176.094 0.130 0.000 1.043 162 V CA -0.755 61.628 62.300 0.138 0.000 0.888 162 V CB 1.857 33.755 31.823 0.126 0.000 0.995 162 V HN 0.991 nan 8.190 nan 0.000 0.429 163 T N 0.539 115.175 114.554 0.138 0.000 2.868 163 T HA 0.431 4.783 4.350 0.003 0.000 0.292 163 T C -0.064 174.723 174.700 0.145 0.000 1.028 163 T CA -0.431 61.732 62.100 0.105 0.000 1.059 163 T CB 1.362 70.267 68.868 0.061 0.000 0.991 163 T HN 0.660 nan 8.240 nan 0.000 0.531 164 E N 0.611 120.862 120.200 0.085 0.000 2.390 164 E HA 0.108 4.459 4.350 0.003 0.000 0.261 164 E C 0.126 176.700 176.600 -0.043 0.000 1.076 164 E CA -0.260 56.191 56.400 0.084 0.000 0.905 164 E CB 0.582 30.309 29.700 0.046 0.000 0.984 164 E HN 0.701 nan 8.360 nan 0.000 0.427 165 Q N 2.111 121.821 119.800 -0.150 0.000 2.283 165 Q HA -0.105 4.237 4.340 0.003 0.000 0.301 165 Q C -0.741 175.067 176.000 -0.320 0.000 1.063 165 Q CA 0.279 55.753 55.803 -0.548 0.000 0.952 165 Q CB 0.359 28.799 28.738 -0.496 0.000 1.166 165 Q HN 0.523 nan 8.270 nan 0.000 0.381 166 D N 1.157 121.352 120.400 -0.342 0.000 2.458 166 D HA -0.043 4.599 4.640 0.003 0.000 0.243 166 D C 0.664 176.852 176.300 -0.187 0.000 1.146 166 D CA 0.559 54.434 54.000 -0.210 0.000 0.877 166 D CB 0.834 41.523 40.800 -0.186 0.000 1.176 166 D HN 0.568 nan 8.370 nan 0.000 0.461 167 S N 2.612 118.233 115.700 -0.131 0.000 2.561 167 S HA -0.019 4.453 4.470 0.003 0.000 0.225 167 S C 1.148 175.684 174.600 -0.108 0.000 0.977 167 S CA 0.476 58.607 58.200 -0.115 0.000 0.926 167 S CB 0.128 63.283 63.200 -0.075 0.000 0.769 167 S HN 0.474 nan 8.310 nan 0.000 0.533 168 K N 0.994 121.330 120.400 -0.106 0.000 2.312 168 K HA 0.106 4.428 4.320 0.003 0.000 0.206 168 K C 0.787 177.325 176.600 -0.103 0.000 1.121 168 K CA 0.981 57.214 56.287 -0.089 0.000 0.923 168 K CB 0.064 32.525 32.500 -0.065 0.000 1.162 168 K HN 0.473 nan 8.250 nan 0.000 0.478 169 D N -0.666 119.666 120.400 -0.113 0.000 2.398 169 D HA 0.086 4.728 4.640 0.003 0.000 0.210 169 D C -0.139 176.063 176.300 -0.165 0.000 1.094 169 D CA -0.077 53.853 54.000 -0.117 0.000 0.839 169 D CB 0.702 41.453 40.800 -0.082 0.000 0.963 169 D HN -0.122 nan 8.370 nan 0.000 0.506 170 S N -0.784 114.792 115.700 -0.208 0.000 3.445 170 S HA -0.213 4.258 4.470 0.003 0.000 0.319 170 S C 0.667 175.095 174.600 -0.287 0.000 1.209 170 S CA 1.143 59.177 58.200 -0.276 0.000 0.934 170 S CB -2.532 60.488 63.200 -0.300 0.000 0.999 170 S HN 0.845 nan 8.310 nan 0.000 0.582 171 T N -1.635 112.762 114.554 -0.261 0.000 2.884 171 T HA 0.761 5.113 4.350 0.003 0.000 0.277 171 T C -0.284 174.116 174.700 -0.499 0.000 0.976 171 T CA -0.570 61.395 62.100 -0.225 0.000 0.956 171 T CB 0.985 69.786 68.868 -0.111 0.000 1.113 171 T HN 0.173 nan 8.240 nan 0.000 0.554 172 Y N -1.132 118.901 120.300 -0.445 0.000 2.602 172 Y HA 0.660 5.213 4.550 0.004 0.000 0.342 172 Y C 0.168 175.594 175.900 -0.790 0.000 1.029 172 Y CA -0.925 56.808 58.100 -0.611 0.000 1.080 172 Y CB 2.729 40.730 38.460 -0.764 0.000 1.284 172 Y HN 0.770 nan 8.280 nan 0.000 0.485 173 S N 1.758 117.375 115.700 -0.140 0.000 2.541 173 S HA 0.667 5.138 4.470 0.003 0.000 0.280 173 S C -1.741 173.046 174.600 0.312 0.000 1.112 173 S CA -0.706 57.588 58.200 0.156 0.000 0.925 173 S CB 1.716 64.993 63.200 0.129 0.000 1.067 173 S HN 0.566 nan 8.310 nan 0.000 0.479 174 L N 1.998 123.494 121.223 0.454 0.000 2.370 174 L HA 0.803 5.145 4.340 0.003 0.000 0.266 174 L C -0.743 176.266 176.870 0.233 0.000 1.002 174 L CA -0.239 54.790 54.840 0.315 0.000 0.818 174 L CB 2.074 44.326 42.059 0.322 0.000 1.325 174 L HN 0.667 nan 8.230 nan 0.000 0.418 175 S N 2.531 118.348 115.700 0.194 0.000 2.667 175 S HA 0.407 4.879 4.470 0.003 0.000 0.304 175 S C -0.824 173.900 174.600 0.207 0.000 1.135 175 S CA -0.403 57.915 58.200 0.196 0.000 1.125 175 S CB 1.130 64.425 63.200 0.159 0.000 0.996 175 S HN 0.634 nan 8.310 nan 0.000 0.474 176 S N 3.633 119.491 115.700 0.263 0.000 2.480 176 S HA 0.621 5.093 4.470 0.003 0.000 0.286 176 S C -0.476 174.406 174.600 0.471 0.000 1.180 176 S CA -0.259 58.161 58.200 0.365 0.000 1.075 176 S CB 0.626 64.081 63.200 0.424 0.000 0.996 176 S HN 0.733 nan 8.310 nan 0.000 0.487 177 T N 5.928 120.662 114.554 0.301 0.000 2.864 177 T HA 0.328 4.680 4.350 0.003 0.000 0.310 177 T C -0.705 173.944 174.700 -0.085 0.000 1.040 177 T CA -0.425 61.759 62.100 0.141 0.000 0.977 177 T CB 0.735 69.647 68.868 0.074 0.000 0.976 177 T HN 0.535 nan 8.240 nan 0.000 0.459 178 L N 4.246 125.209 121.223 -0.433 0.000 2.281 178 L HA 0.504 4.846 4.340 0.003 0.000 0.285 178 L C -0.046 176.602 176.870 -0.370 0.000 1.074 178 L CA 0.473 54.900 54.840 -0.689 0.000 0.817 178 L CB 0.652 41.822 42.059 -1.483 0.000 1.168 178 L HN 0.512 nan 8.230 nan 0.000 0.434 179 T N 6.756 121.171 114.554 -0.231 0.000 2.779 179 T HA 0.660 5.012 4.350 0.003 0.000 0.280 179 T C -0.310 174.329 174.700 -0.102 0.000 0.987 179 T CA -0.304 61.709 62.100 -0.145 0.000 0.966 179 T CB 0.698 69.512 68.868 -0.091 0.000 0.933 179 T HN 0.462 nan 8.240 nan 0.000 0.442 180 L N 1.818 122.992 121.223 -0.082 0.000 2.341 180 L HA 0.647 4.988 4.340 0.003 0.000 0.254 180 L C 0.338 177.208 176.870 -0.000 0.000 1.040 180 L CA -1.233 53.601 54.840 -0.009 0.000 0.837 180 L CB 2.277 44.372 42.059 0.060 0.000 1.425 180 L HN 0.651 nan 8.230 nan 0.000 0.414 181 S N -0.840 114.886 115.700 0.043 0.000 2.586 181 S HA 0.209 4.681 4.470 0.003 0.000 0.274 181 S C 0.698 175.347 174.600 0.082 0.000 1.281 181 S CA -0.648 57.577 58.200 0.042 0.000 1.035 181 S CB 1.688 64.915 63.200 0.045 0.000 0.962 181 S HN 0.738 nan 8.310 nan 0.000 0.512 182 K N 1.451 121.890 120.400 0.065 0.000 2.113 182 K HA -0.210 4.112 4.320 0.003 0.000 0.208 182 K C 2.092 178.783 176.600 0.151 0.000 1.047 182 K CA 1.546 57.901 56.287 0.113 0.000 0.928 182 K CB -0.824 31.718 32.500 0.071 0.000 0.716 182 K HN 0.809 nan 8.250 nan 0.000 0.446 183 A N 1.273 124.151 122.820 0.096 0.000 1.877 183 A HA -0.193 4.128 4.320 0.003 0.000 0.216 183 A C 1.704 179.339 177.584 0.085 0.000 1.186 183 A CA 2.084 54.165 52.037 0.073 0.000 0.620 183 A CB -0.627 18.400 19.000 0.045 0.000 0.822 183 A HN 0.402 nan 8.150 nan 0.000 0.443 184 D N -2.115 118.357 120.400 0.120 0.000 2.144 184 D HA -0.120 4.522 4.640 0.003 0.000 0.200 184 D C 1.680 178.146 176.300 0.276 0.000 0.978 184 D CA 1.356 55.455 54.000 0.164 0.000 0.833 184 D CB -0.294 40.612 40.800 0.177 0.000 0.961 184 D HN 0.554 nan 8.370 nan 0.000 0.470 185 Y N 1.494 121.889 120.300 0.158 0.000 2.114 185 Y HA -0.168 4.383 4.550 0.002 0.000 0.284 185 Y C 2.096 178.131 175.900 0.224 0.000 1.143 185 Y CA 1.555 59.788 58.100 0.222 0.000 1.135 185 Y CB -0.324 38.173 38.460 0.062 0.000 0.980 185 Y HN -0.160 nan 8.280 nan 0.000 0.499 186 E N 0.689 120.936 120.200 0.079 0.000 2.209 186 E HA -0.205 4.147 4.350 0.003 0.000 0.196 186 E C 1.546 178.095 176.600 -0.086 0.000 0.993 186 E CA 1.733 58.108 56.400 -0.043 0.000 0.819 186 E CB -0.242 29.479 29.700 0.035 0.000 0.745 186 E HN 0.675 nan 8.360 nan 0.000 0.477 187 K N -0.660 119.678 120.400 -0.105 0.000 2.437 187 K HA 0.057 4.379 4.320 0.003 0.000 0.198 187 K C -0.243 176.076 176.600 -0.469 0.000 1.024 187 K CA 0.098 56.233 56.287 -0.255 0.000 1.148 187 K CB 0.269 32.598 32.500 -0.285 0.000 0.860 187 K HN 0.034 nan 8.250 nan 0.000 0.515 188 H N 0.539 119.574 119.070 -0.058 0.000 2.851 188 H HA 0.308 4.866 4.556 0.003 0.000 0.372 188 H C -0.141 175.072 175.328 -0.192 0.000 1.158 188 H CA -0.840 55.118 56.048 -0.149 0.000 1.159 188 H CB 2.336 31.966 29.762 -0.221 0.000 1.757 188 H HN -0.097 nan 8.280 nan 0.000 0.546 189 K N 0.744 121.079 120.400 -0.108 0.000 2.167 189 K HA 0.196 4.517 4.320 0.003 0.000 0.214 189 K C 0.194 176.656 176.600 -0.230 0.000 1.024 189 K CA 0.180 56.403 56.287 -0.108 0.000 0.951 189 K CB 0.264 32.724 32.500 -0.066 0.000 0.907 189 K HN 0.095 nan 8.250 nan 0.000 0.459 190 V N 2.800 122.529 119.914 -0.310 0.000 2.508 190 V HA 0.033 4.154 4.120 0.003 0.000 0.281 190 V C -0.889 174.832 176.094 -0.623 0.000 1.041 190 V CA 0.063 62.157 62.300 -0.344 0.000 1.016 190 V CB -0.171 31.526 31.823 -0.210 0.000 0.984 190 V HN 0.179 nan 8.190 nan 0.000 0.478 191 Y N 3.215 123.237 120.300 -0.463 0.000 2.338 191 Y HA 0.691 5.242 4.550 0.002 0.000 0.328 191 Y C 0.376 176.127 175.900 -0.249 0.000 0.965 191 Y CA -0.318 57.544 58.100 -0.396 0.000 1.208 191 Y CB 1.664 39.717 38.460 -0.679 0.000 1.132 191 Y HN 0.754 nan 8.280 nan 0.000 0.469 192 A N 1.629 124.492 122.820 0.071 0.000 2.322 192 A HA 0.776 5.098 4.320 0.003 0.000 0.327 192 A C -1.156 176.435 177.584 0.012 0.000 1.134 192 A CA -0.693 51.367 52.037 0.039 0.000 0.831 192 A CB 1.262 20.242 19.000 -0.034 0.000 1.288 192 A HN 0.811 nan 8.150 nan 0.000 0.472 193 c N 1.239 119.721 118.600 -0.196 0.000 2.478 193 c HA 0.595 5.166 4.570 0.003 0.000 0.334 193 c C -0.445 173.451 174.090 -0.324 0.000 1.106 193 c CA -0.424 55.598 56.329 -0.512 0.000 1.363 193 c CB -0.421 41.668 42.510 -0.701 0.000 1.941 193 c HN 0.906 nan 8.230 nan 0.000 0.436 194 E N 4.842 124.878 120.200 -0.273 0.000 2.046 194 E HA 0.475 4.827 4.350 0.003 0.000 0.279 194 E C -0.933 175.554 176.600 -0.189 0.000 0.989 194 E CA -0.222 56.068 56.400 -0.183 0.000 0.798 194 E CB 1.008 30.638 29.700 -0.118 0.000 1.086 194 E HN 0.645 nan 8.360 nan 0.000 0.399 195 V N 4.551 124.354 119.914 -0.184 0.000 2.383 195 V HA 0.209 4.331 4.120 0.003 0.000 0.275 195 V C 0.148 176.171 176.094 -0.120 0.000 1.036 195 V CA -0.440 61.755 62.300 -0.174 0.000 0.889 195 V CB 1.472 33.170 31.823 -0.208 0.000 0.985 195 V HN 0.659 nan 8.190 nan 0.000 0.459 196 T N 5.479 119.975 114.554 -0.097 0.000 2.756 196 T HA 0.457 4.809 4.350 0.003 0.000 0.290 196 T C -0.558 174.126 174.700 -0.026 0.000 0.985 196 T CA -0.180 61.884 62.100 -0.061 0.000 0.955 196 T CB 0.151 68.982 68.868 -0.062 0.000 0.930 196 T HN 0.761 nan 8.240 nan 0.000 0.451 197 H N 1.787 120.782 119.070 -0.125 0.000 2.980 197 H HA 0.258 4.816 4.556 0.004 0.000 0.367 197 H C 0.509 175.798 175.328 -0.065 0.000 1.206 197 H CA -0.536 55.439 56.048 -0.121 0.000 1.126 197 H CB 2.171 31.828 29.762 -0.175 0.000 1.838 197 H HN 0.611 nan 8.280 nan 0.000 0.552 198 Q N 2.001 121.449 119.800 -0.586 0.000 2.124 198 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 198 Q C 1.437 177.435 176.000 -0.004 0.000 0.977 198 Q CA 1.707 57.348 55.803 -0.270 0.000 0.850 198 Q CB -0.225 28.316 28.738 -0.329 0.000 0.901 198 Q HN 0.866 nan 8.270 nan 0.000 0.429 199 G N 0.404 109.373 108.800 0.281 0.000 2.559 199 G HA2 0.009 3.970 3.960 0.003 0.000 0.216 199 G HA3 0.009 3.970 3.960 0.003 0.000 0.216 199 G C 0.366 175.353 174.900 0.146 0.000 1.126 199 G CA 0.040 45.297 45.100 0.262 0.000 0.778 199 G HN 0.193 nan 8.290 nan 0.000 0.543 200 L N 1.482 122.781 121.223 0.127 0.000 2.280 200 L HA 0.232 4.574 4.340 0.003 0.000 0.287 200 L C 1.707 178.588 176.870 0.018 0.000 1.023 200 L CA -0.503 54.366 54.840 0.048 0.000 0.819 200 L CB 1.929 44.004 42.059 0.026 0.000 1.212 200 L HN 0.167 nan 8.230 nan 0.000 0.420 201 S N 0.824 116.529 115.700 0.008 0.000 2.368 201 S HA -0.052 4.420 4.470 0.003 0.000 0.225 201 S C 0.763 175.356 174.600 -0.011 0.000 1.030 201 S CA 0.463 58.661 58.200 -0.002 0.000 0.999 201 S CB -0.047 63.152 63.200 -0.002 0.000 0.844 201 S HN 0.560 nan 8.310 nan 0.000 0.459 202 S N 2.793 118.484 115.700 -0.015 0.000 2.521 202 S HA 0.554 5.026 4.470 0.003 0.000 0.295 202 S C -2.956 171.625 174.600 -0.031 0.000 1.098 202 S CA -1.351 56.835 58.200 -0.024 0.000 0.999 202 S CB 1.811 64.996 63.200 -0.024 0.000 1.034 202 S HN 0.305 nan 8.310 nan 0.000 0.483 203 P HA 0.029 nan 4.420 nan 0.000 0.261 203 P C -0.150 177.111 177.300 -0.065 0.000 1.203 203 P CA 0.024 63.092 63.100 -0.052 0.000 0.767 203 P CB 0.394 32.061 31.700 -0.055 0.000 0.785 204 V N 4.695 124.561 119.914 -0.079 0.000 2.686 204 V HA 0.199 4.321 4.120 0.003 0.000 0.295 204 V C 0.052 176.080 176.094 -0.111 0.000 1.055 204 V CA 0.572 62.816 62.300 -0.093 0.000 1.050 204 V CB 0.779 32.536 31.823 -0.111 0.000 0.984 204 V HN 0.654 nan 8.190 nan 0.000 0.482 205 T N 7.102 121.596 114.554 -0.101 0.000 3.009 205 T HA 0.385 4.737 4.350 0.003 0.000 0.346 205 T C -0.600 174.044 174.700 -0.094 0.000 1.092 205 T CA -0.689 61.348 62.100 -0.105 0.000 1.080 205 T CB 0.608 69.427 68.868 -0.082 0.000 1.037 205 T HN 0.572 nan 8.240 nan 0.000 0.487 206 K N 2.695 123.027 120.400 -0.114 0.000 2.205 206 K HA 0.714 5.036 4.320 0.003 0.000 0.279 206 K C 0.329 176.916 176.600 -0.021 0.000 1.027 206 K CA -0.320 55.918 56.287 -0.081 0.000 0.932 206 K CB 1.619 34.044 32.500 -0.124 0.000 1.032 206 K HN 0.786 nan 8.250 nan 0.000 0.466 207 S N 1.297 117.025 115.700 0.047 0.000 2.752 207 S HA 0.818 5.290 4.470 0.003 0.000 0.284 207 S C -1.089 173.657 174.600 0.244 0.000 1.189 207 S CA -0.979 57.285 58.200 0.107 0.000 0.835 207 S CB 1.206 64.406 63.200 0.001 0.000 1.192 207 S HN 0.500 nan 8.310 nan 0.000 0.506 208 F N -0.639 119.389 119.950 0.129 0.000 2.665 208 F HA 0.597 5.126 4.527 0.003 0.000 0.308 208 F C -1.197 174.710 175.800 0.178 0.000 1.112 208 F CA -0.938 57.144 58.000 0.136 0.000 0.972 208 F CB 1.145 40.235 39.000 0.149 0.000 1.295 208 F HN 0.802 nan 8.300 nan 0.000 0.440 209 N N 2.915 121.758 118.700 0.238 0.000 2.434 209 N HA 0.226 4.968 4.740 0.003 0.000 0.272 209 N C 0.885 176.583 175.510 0.313 0.000 1.040 209 N CA -0.549 52.587 53.050 0.143 0.000 0.956 209 N CB 1.340 39.886 38.487 0.097 0.000 1.108 209 N HN 0.944 nan 8.380 nan 0.000 0.481 210 R N 2.996 123.669 120.500 0.289 0.000 2.127 210 R HA -0.112 4.229 4.340 0.003 0.000 0.238 210 R C 1.740 178.155 176.300 0.192 0.000 1.134 210 R CA 1.846 58.145 56.100 0.332 0.000 0.975 210 R CB -0.371 30.034 30.300 0.175 0.000 0.865 210 R HN 0.776 nan 8.270 nan 0.000 0.447 211 G N 0.385 109.259 108.800 0.124 0.000 2.422 211 G HA2 -0.241 3.720 3.960 0.003 0.000 0.218 211 G HA3 -0.241 3.720 3.960 0.003 0.000 0.218 211 G C 0.944 175.903 174.900 0.099 0.000 1.146 211 G CA 0.665 45.815 45.100 0.084 0.000 0.769 211 G HN 0.459 nan 8.290 nan 0.000 0.547 212 E N -1.049 119.228 120.200 0.128 0.000 2.481 212 E HA 0.117 4.469 4.350 0.003 0.000 0.195 212 E C 0.819 177.495 176.600 0.126 0.000 1.047 212 E CA -0.544 55.926 56.400 0.117 0.000 0.867 212 E CB 0.203 29.977 29.700 0.123 0.000 0.858 212 E HN 0.282 nan 8.360 nan 0.000 0.513 213 C N 0.000 119.399 119.300 0.165 0.000 2.653 213 C HA 0.000 4.462 4.460 0.003 0.000 0.325 213 C CA 0.000 59.103 59.018 0.141 0.000 1.963 213 C CB 0.000 27.859 27.740 0.199 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568