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 3e1h_1_B DATA FIRST_RESID 8 DATA SEQUENCE GELGLSITGL GVQYPPYSLG PDAIDILSKR YHPESPAMKK VLAINRYTGI DATA SEQUENCE DQRSSIGNPD HPLVNKPNPP TVKELHEVFM SDGVPLAVEA SRKAMAEARL DATA SEQUENCE VPAQITHMVS TTCTDSANPG YDHYVAKELG LSDRLEKVLL HGIGCSGGLA DATA SEQUENCE ALRTAANLCL GHTARGKPAR ILVLALEVST TMVRSELESI DALQETRIGI DATA SEQUENCE ALFSDCASAV ILSNGIGEAP GKPAIYDLLG WENRVIPDSE HDLGFDVDPM DATA SEQUENCE GWKVVLSPRV PVLAKASLQP TYADLLSSLQ DQLPSSYQKP ADFDWAMHPG DATA SEQUENCE GATILSGAES AMGLTPEHMR ASYDRYINHG NSSSATIFSV LNRLREKDMD DATA SEQUENCE ALAPGGKVKE YVVGCAFGPG INVEMCMLKR RMN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 8 G C 0.000 174.893 174.900 -0.012 0.000 0.946 8 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 9 E N 0.987 121.187 120.200 0.001 0.000 2.155 9 E HA 0.680 5.052 4.350 0.037 0.000 0.264 9 E C 0.977 177.589 176.600 0.021 0.000 0.886 9 E CA -0.397 56.010 56.400 0.011 0.000 0.752 9 E CB 1.694 31.403 29.700 0.015 0.000 1.133 9 E HN 0.215 nan 8.360 nan 0.000 0.414 10 L N 2.483 123.725 121.223 0.032 0.000 2.307 10 L HA 0.259 4.621 4.340 0.037 0.000 0.211 10 L C 1.278 178.187 176.870 0.064 0.000 1.099 10 L CA 0.437 55.310 54.840 0.056 0.000 0.816 10 L CB -0.102 42.007 42.059 0.084 0.000 0.952 10 L HN 0.844 nan 8.230 nan 0.000 0.455 11 G N 1.452 110.284 108.800 0.054 0.000 2.246 11 G HA2 -0.265 3.717 3.960 0.037 0.000 0.273 11 G HA3 -0.265 3.717 3.960 0.037 0.000 0.273 11 G C -0.115 174.818 174.900 0.055 0.000 1.055 11 G CA -0.091 45.038 45.100 0.048 0.000 0.851 11 G HN 0.205 nan 8.290 nan 0.000 0.500 12 L N 0.982 122.249 121.223 0.074 0.000 2.307 12 L HA 0.745 5.107 4.340 0.037 0.000 0.284 12 L C 0.450 177.360 176.870 0.066 0.000 1.023 12 L CA -0.244 54.641 54.840 0.075 0.000 0.810 12 L CB 2.038 44.173 42.059 0.127 0.000 1.231 12 L HN 0.502 nan 8.230 nan 0.000 0.423 13 S N 2.791 118.515 115.700 0.041 0.000 2.533 13 S HA 0.589 5.082 4.470 0.037 0.000 0.271 13 S C -0.852 173.760 174.600 0.021 0.000 1.143 13 S CA -0.840 57.385 58.200 0.041 0.000 0.891 13 S CB 1.466 64.683 63.200 0.030 0.000 1.105 13 S HN 0.424 nan 8.310 nan 0.000 0.468 14 I N 3.131 123.727 120.570 0.043 0.000 2.379 14 I HA 0.214 4.406 4.170 0.037 0.000 0.290 14 I C 1.433 177.559 176.117 0.014 0.000 1.063 14 I CA -0.203 61.108 61.300 0.019 0.000 1.351 14 I CB 1.347 39.388 38.000 0.068 0.000 1.410 14 I HN 1.012 nan 8.210 nan 0.000 0.505 15 T N 1.099 115.643 114.554 -0.017 0.000 3.069 15 T HA 0.394 4.766 4.350 0.037 0.000 0.252 15 T C 0.504 175.188 174.700 -0.028 0.000 1.053 15 T CA -0.212 61.875 62.100 -0.022 0.000 0.964 15 T CB 0.326 69.181 68.868 -0.021 0.000 1.005 15 T HN 0.698 nan 8.240 nan 0.000 0.532 16 G N 0.630 109.410 108.800 -0.033 0.000 2.702 16 G HA2 0.581 4.563 3.960 0.037 0.000 0.296 16 G HA3 0.581 4.563 3.960 0.037 0.000 0.296 16 G C -2.136 172.737 174.900 -0.046 0.000 1.463 16 G CA -0.962 44.118 45.100 -0.034 0.000 0.890 16 G HN 0.322 nan 8.290 nan 0.000 0.534 17 L N 0.155 121.363 121.223 -0.025 0.000 2.434 17 L HA 0.916 5.278 4.340 0.037 0.000 0.260 17 L C 0.254 177.121 176.870 -0.005 0.000 0.983 17 L CA -0.677 54.148 54.840 -0.025 0.000 0.820 17 L CB 2.840 44.919 42.059 0.033 0.000 1.361 17 L HN 0.978 nan 8.230 nan 0.000 0.410 18 G N 0.947 109.743 108.800 -0.005 0.000 2.766 18 G HA2 0.669 4.651 3.960 0.037 0.000 0.297 18 G HA3 0.669 4.651 3.960 0.037 0.000 0.297 18 G C -1.962 172.942 174.900 0.006 0.000 1.431 18 G CA -0.453 44.649 45.100 0.004 0.000 1.042 18 G HN 0.308 nan 8.290 nan 0.000 0.542 19 V N 0.868 120.783 119.914 0.002 0.000 2.735 19 V HA 0.721 4.863 4.120 0.037 0.000 0.310 19 V C -0.605 175.458 176.094 -0.050 0.000 1.061 19 V CA -0.820 61.455 62.300 -0.042 0.000 0.913 19 V CB 2.030 33.844 31.823 -0.015 0.000 1.005 19 V HN 0.758 nan 8.190 nan 0.000 0.428 20 Q N 2.803 122.527 119.800 -0.126 0.000 2.695 20 Q HA 0.436 4.798 4.340 0.037 0.000 0.246 20 Q C -1.701 174.212 176.000 -0.144 0.000 0.961 20 Q CA -0.302 55.453 55.803 -0.081 0.000 0.708 20 Q CB 0.841 29.542 28.738 -0.062 0.000 1.282 20 Q HN 0.639 nan 8.270 nan 0.000 0.482 21 Y N 3.840 124.100 120.300 -0.067 0.000 2.346 21 Y HA 0.326 4.896 4.550 0.034 0.000 0.330 21 Y C -1.543 174.325 175.900 -0.054 0.000 1.178 21 Y CA -1.473 56.597 58.100 -0.051 0.000 1.331 21 Y CB 0.439 38.882 38.460 -0.028 0.000 1.253 21 Y HN 0.505 nan 8.280 nan 0.000 0.529 22 P HA -0.048 nan 4.420 nan 0.000 0.269 22 P C -2.244 175.011 177.300 -0.075 0.000 1.217 22 P CA -1.059 62.018 63.100 -0.038 0.000 0.783 22 P CB 0.652 32.336 31.700 -0.025 0.000 0.898 23 P HA -0.070 nan 4.420 nan 0.000 0.213 23 P C 0.681 177.863 177.300 -0.197 0.000 1.176 23 P CA 1.396 64.319 63.100 -0.295 0.000 0.894 23 P CB -0.468 30.922 31.700 -0.517 0.000 0.771 24 Y N 1.719 122.050 120.300 0.052 0.000 3.213 24 Y HA 0.153 4.726 4.550 0.038 0.000 0.383 24 Y C 1.630 177.560 175.900 0.050 0.000 1.006 24 Y CA -0.675 57.453 58.100 0.046 0.000 1.932 24 Y CB -2.086 36.404 38.460 0.050 0.000 2.090 24 Y HN -0.008 nan 8.280 nan 0.000 0.427 25 S N 0.144 115.903 115.700 0.097 0.000 2.463 25 S HA 0.153 4.645 4.470 0.037 0.000 0.241 25 S C 0.549 175.185 174.600 0.060 0.000 1.299 25 S CA -0.596 57.656 58.200 0.087 0.000 0.979 25 S CB -0.102 63.145 63.200 0.079 0.000 0.950 25 S HN 0.544 nan 8.310 nan 0.000 0.516 26 L N -0.009 121.216 121.223 0.004 0.000 3.943 26 L HA -0.131 4.231 4.340 0.037 0.000 0.529 26 L C 0.693 177.564 176.870 0.001 0.000 1.173 26 L CA 0.088 54.905 54.840 -0.039 0.000 0.737 26 L CB -2.585 39.431 42.059 -0.073 0.000 1.321 26 L HN 0.913 nan 8.230 nan 0.000 0.794 27 G N 1.294 110.103 108.800 0.015 0.000 2.372 27 G HA2 0.436 4.418 3.960 0.037 0.000 0.286 27 G HA3 0.436 4.418 3.960 0.037 0.000 0.286 27 G C -1.503 173.393 174.900 -0.007 0.000 1.153 27 G CA -0.766 44.346 45.100 0.021 0.000 0.985 27 G HN 0.270 nan 8.290 nan 0.000 0.429 28 P HA 0.045 nan 4.420 nan 0.000 0.219 28 P C 0.272 177.554 177.300 -0.030 0.000 1.231 28 P CA 0.832 63.917 63.100 -0.025 0.000 0.673 28 P CB 0.591 32.282 31.700 -0.015 0.000 0.768 29 D N -2.441 117.945 120.400 -0.023 0.000 2.318 29 D HA 0.155 4.817 4.640 0.037 0.000 0.294 29 D C 1.463 177.754 176.300 -0.014 0.000 1.091 29 D CA 0.120 54.104 54.000 -0.027 0.000 0.883 29 D CB -1.205 39.576 40.800 -0.032 0.000 1.545 29 D HN 0.064 nan 8.370 nan 0.000 0.513 30 A N 1.264 124.080 122.820 -0.006 0.000 2.259 30 A HA 0.009 4.351 4.320 0.037 0.000 0.212 30 A C 1.854 179.447 177.584 0.014 0.000 1.178 30 A CA 0.511 52.550 52.037 0.003 0.000 0.734 30 A CB -1.187 17.815 19.000 0.004 0.000 0.774 30 A HN 0.382 nan 8.150 nan 0.000 0.481 31 I N 0.211 120.790 120.570 0.014 0.000 2.045 31 I HA -0.281 3.911 4.170 0.037 0.000 0.233 31 I C 1.830 177.973 176.117 0.044 0.000 1.048 31 I CA 2.067 63.385 61.300 0.029 0.000 1.313 31 I CB -0.983 37.033 38.000 0.026 0.000 1.043 31 I HN 0.364 nan 8.210 nan 0.000 0.393 32 D N 0.722 121.146 120.400 0.041 0.000 2.355 32 D HA 0.001 4.663 4.640 0.037 0.000 0.218 32 D C 1.972 178.307 176.300 0.057 0.000 1.004 32 D CA 0.440 54.476 54.000 0.059 0.000 0.880 32 D CB -0.288 40.546 40.800 0.055 0.000 0.911 32 D HN 0.400 nan 8.370 nan 0.000 0.528 33 I N 0.173 120.765 120.570 0.037 0.000 2.315 33 I HA -0.168 4.024 4.170 0.037 0.000 0.248 33 I C 2.180 178.323 176.117 0.043 0.000 1.117 33 I CA 0.839 62.158 61.300 0.032 0.000 1.404 33 I CB -0.239 37.770 38.000 0.015 0.000 1.071 33 I HN 0.200 nan 8.210 nan 0.000 0.419 34 L N -0.158 121.094 121.223 0.047 0.000 2.102 34 L HA -0.089 4.273 4.340 0.037 0.000 0.202 34 L C 2.590 179.509 176.870 0.081 0.000 1.076 34 L CA 0.906 55.776 54.840 0.049 0.000 0.761 34 L CB -0.018 42.067 42.059 0.044 0.000 0.921 34 L HN 0.071 nan 8.230 nan 0.000 0.444 35 S N -0.564 115.207 115.700 0.119 0.000 2.453 35 S HA -0.150 4.342 4.470 0.037 0.000 0.231 35 S C 1.598 176.353 174.600 0.258 0.000 1.005 35 S CA 0.549 58.871 58.200 0.204 0.000 0.949 35 S CB -0.147 63.155 63.200 0.170 0.000 0.774 35 S HN 0.230 nan 8.310 nan 0.000 0.510 36 K N 2.236 122.746 120.400 0.182 0.000 2.699 36 K HA -0.086 4.256 4.320 0.037 0.000 0.197 36 K C 1.276 177.957 176.600 0.135 0.000 1.017 36 K CA 0.283 56.688 56.287 0.197 0.000 1.006 36 K CB -0.160 32.414 32.500 0.124 0.000 0.819 36 K HN 0.437 nan 8.250 nan 0.000 0.493 37 R N -1.230 119.314 120.500 0.074 0.000 2.426 37 R HA 0.009 4.371 4.340 0.037 0.000 0.263 37 R C -0.069 176.019 176.300 -0.353 0.000 0.961 37 R CA 0.069 56.098 56.100 -0.118 0.000 1.086 37 R CB -0.013 30.179 30.300 -0.181 0.000 1.186 37 R HN 0.125 nan 8.270 nan 0.000 0.537 38 Y N -0.255 119.973 120.300 -0.119 0.000 2.557 38 Y HA 0.348 4.920 4.550 0.036 0.000 0.247 38 Y C -0.459 175.056 175.900 -0.642 0.000 1.164 38 Y CA -0.470 57.427 58.100 -0.338 0.000 1.218 38 Y CB 0.634 38.865 38.460 -0.381 0.000 1.210 38 Y HN 0.204 nan 8.280 nan 0.000 0.529 39 H N -0.994 118.137 119.070 0.100 0.000 2.930 39 H HA 0.352 4.930 4.556 0.037 0.000 0.371 39 H C -2.484 172.862 175.328 0.031 0.000 1.169 39 H CA -2.205 53.883 56.048 0.067 0.000 1.157 39 H CB 1.573 31.379 29.762 0.072 0.000 1.789 39 H HN -0.168 nan 8.280 nan 0.000 0.547 40 P HA 0.046 nan 4.420 nan 0.000 0.274 40 P C -0.475 176.872 177.300 0.078 0.000 1.246 40 P CA -0.417 62.730 63.100 0.079 0.000 0.795 40 P CB 1.007 32.742 31.700 0.059 0.000 1.006 41 E N 0.187 120.416 120.200 0.048 0.000 2.414 41 E HA 0.245 4.617 4.350 0.037 0.000 0.263 41 E C 0.120 176.740 176.600 0.033 0.000 1.000 41 E CA 0.455 56.878 56.400 0.039 0.000 0.914 41 E CB 0.319 30.034 29.700 0.026 0.000 0.948 41 E HN 0.494 nan 8.360 nan 0.000 0.444 42 S N 1.844 117.561 115.700 0.027 0.000 2.556 42 S HA 0.385 4.877 4.470 0.037 0.000 0.271 42 S C -2.401 172.208 174.600 0.014 0.000 1.135 42 S CA -1.278 56.933 58.200 0.019 0.000 0.858 42 S CB 2.140 65.349 63.200 0.016 0.000 1.114 42 S HN 0.177 nan 8.310 nan 0.000 0.468 43 P HA 0.120 nan 4.420 nan 0.000 0.222 43 P C 1.418 178.724 177.300 0.010 0.000 1.153 43 P CA 1.278 64.386 63.100 0.012 0.000 0.798 43 P CB -0.232 31.476 31.700 0.014 0.000 0.796 44 A N -0.272 122.552 122.820 0.006 0.000 1.929 44 A HA -0.130 4.212 4.320 0.037 0.000 0.216 44 A C 2.292 179.874 177.584 -0.003 0.000 1.176 44 A CA 1.871 53.910 52.037 0.003 0.000 0.628 44 A CB -1.261 17.739 19.000 -0.000 0.000 0.816 44 A HN 0.106 nan 8.150 nan 0.000 0.444 45 M N -0.011 119.585 119.600 -0.007 0.000 2.067 45 M HA -0.084 4.419 4.480 0.037 0.000 0.260 45 M C 1.873 178.172 176.300 -0.001 0.000 1.069 45 M CA 1.962 57.257 55.300 -0.009 0.000 1.117 45 M CB -0.464 32.133 32.600 -0.005 0.000 1.334 45 M HN 0.332 nan 8.290 nan 0.000 0.407 46 K N -0.451 119.952 120.400 0.005 0.000 2.127 46 K HA -0.272 4.070 4.320 0.037 0.000 0.208 46 K C 2.070 178.669 176.600 -0.002 0.000 1.047 46 K CA 1.886 58.176 56.287 0.005 0.000 0.927 46 K CB -0.193 32.314 32.500 0.011 0.000 0.716 46 K HN 0.164 nan 8.250 nan 0.000 0.450 47 K N 0.542 120.942 120.400 0.001 0.000 2.103 47 K HA -0.065 4.277 4.320 0.037 0.000 0.204 47 K C 1.652 178.236 176.600 -0.026 0.000 1.052 47 K CA 1.038 57.325 56.287 0.000 0.000 0.945 47 K CB -0.053 32.456 32.500 0.016 0.000 0.722 47 K HN -0.062 nan 8.250 nan 0.000 0.443 48 V N 0.941 120.841 119.914 -0.023 0.000 2.343 48 V HA -0.222 3.920 4.120 0.037 0.000 0.247 48 V C 2.088 178.145 176.094 -0.063 0.000 1.051 48 V CA 1.408 63.686 62.300 -0.036 0.000 1.036 48 V CB -0.513 31.301 31.823 -0.016 0.000 0.654 48 V HN 0.178 nan 8.190 nan 0.000 0.451 49 L N 0.377 121.572 121.223 -0.046 0.000 2.131 49 L HA -0.076 4.286 4.340 0.037 0.000 0.210 49 L C 2.536 179.347 176.870 -0.098 0.000 1.092 49 L CA 2.114 56.922 54.840 -0.053 0.000 0.759 49 L CB -1.193 40.853 42.059 -0.022 0.000 0.903 49 L HN 0.298 nan 8.230 nan 0.000 0.435 50 A N -0.480 122.275 122.820 -0.107 0.000 1.854 50 A HA -0.104 4.238 4.320 0.037 0.000 0.214 50 A C 2.290 179.605 177.584 -0.449 0.000 1.192 50 A CA 1.408 53.355 52.037 -0.149 0.000 0.611 50 A CB -0.666 18.312 19.000 -0.038 0.000 0.832 50 A HN 0.308 nan 8.150 nan 0.000 0.442 51 I N 0.222 120.513 120.570 -0.466 0.000 2.208 51 I HA -0.282 3.910 4.170 0.037 0.000 0.245 51 I C 2.317 178.056 176.117 -0.629 0.000 1.097 51 I CA 1.573 62.413 61.300 -0.766 0.000 1.363 51 I CB -0.474 37.372 38.000 -0.256 0.000 1.051 51 I HN 0.389 nan 8.210 nan 0.000 0.413 52 N N 1.112 119.619 118.700 -0.322 0.000 2.247 52 N HA -0.220 4.542 4.740 0.037 0.000 0.189 52 N C 1.768 177.156 175.510 -0.203 0.000 1.009 52 N CA 1.388 54.317 53.050 -0.201 0.000 0.872 52 N CB -0.004 38.412 38.487 -0.118 0.000 0.980 52 N HN 0.156 nan 8.380 nan 0.000 0.436 53 R N -0.546 119.787 120.500 -0.279 0.000 2.240 53 R HA -0.020 4.342 4.340 0.037 0.000 0.203 53 R C 0.348 176.621 176.300 -0.045 0.000 1.011 53 R CA 0.498 56.512 56.100 -0.144 0.000 1.007 53 R CB -0.261 29.988 30.300 -0.084 0.000 0.911 53 R HN 0.624 nan 8.270 nan 0.000 0.468 54 Y N -1.465 118.841 120.300 0.010 0.000 2.672 54 Y HA 0.314 4.886 4.550 0.035 0.000 0.272 54 Y C 1.028 176.948 175.900 0.032 0.000 1.055 54 Y CA -0.453 57.658 58.100 0.019 0.000 1.151 54 Y CB -0.191 38.280 38.460 0.020 0.000 1.190 54 Y HN -0.187 nan 8.280 nan 0.000 0.574 55 T N -3.499 111.109 114.554 0.089 0.000 3.118 55 T HA 0.256 4.628 4.350 0.037 0.000 0.260 55 T C 1.801 176.609 174.700 0.180 0.000 1.139 55 T CA 0.699 62.866 62.100 0.112 0.000 1.085 55 T CB -0.375 68.499 68.868 0.011 0.000 0.934 55 T HN 1.009 nan 8.240 nan 0.000 0.518 56 G N 1.285 110.171 108.800 0.144 0.000 2.184 56 G HA2 -0.231 3.751 3.960 0.037 0.000 0.264 56 G HA3 -0.231 3.751 3.960 0.037 0.000 0.264 56 G C 0.029 174.937 174.900 0.013 0.000 0.975 56 G CA 0.215 45.413 45.100 0.163 0.000 0.642 56 G HN 0.670 nan 8.290 nan 0.000 0.536 57 I N 0.964 121.446 120.570 -0.147 0.000 2.342 57 I HA 0.349 4.541 4.170 0.037 0.000 0.291 57 I C 0.879 176.895 176.117 -0.169 0.000 1.010 57 I CA -0.646 60.463 61.300 -0.318 0.000 1.308 57 I CB 1.321 39.058 38.000 -0.438 0.000 1.400 57 I HN -0.029 nan 8.210 nan 0.000 0.488 58 D N 3.006 123.311 120.400 -0.158 0.000 2.290 58 D HA 0.008 4.670 4.640 0.037 0.000 0.224 58 D C 0.099 176.325 176.300 -0.124 0.000 0.967 58 D CA 1.073 55.006 54.000 -0.111 0.000 0.893 58 D CB 0.298 41.044 40.800 -0.089 0.000 1.037 58 D HN 0.365 nan 8.370 nan 0.000 0.477 59 Q N 0.301 120.001 119.800 -0.167 0.000 2.356 59 Q HA 0.474 4.836 4.340 0.037 0.000 0.270 59 Q C -0.696 175.201 176.000 -0.173 0.000 1.058 59 Q CA -0.375 55.332 55.803 -0.161 0.000 0.802 59 Q CB 2.570 31.194 28.738 -0.191 0.000 1.303 59 Q HN 0.081 nan 8.270 nan 0.000 0.444 60 R N 0.913 121.351 120.500 -0.103 0.000 2.288 60 R HA 0.434 4.796 4.340 0.037 0.000 0.326 60 R C -0.402 175.902 176.300 0.007 0.000 0.959 60 R CA -0.475 55.595 56.100 -0.051 0.000 0.834 60 R CB 1.422 31.709 30.300 -0.022 0.000 1.157 60 R HN 0.480 nan 8.270 nan 0.000 0.470 61 S N 1.933 117.668 115.700 0.058 0.000 2.525 61 S HA 0.093 4.585 4.470 0.037 0.000 0.285 61 S C 0.104 174.795 174.600 0.152 0.000 1.283 61 S CA 0.049 58.340 58.200 0.151 0.000 1.072 61 S CB 0.471 63.891 63.200 0.368 0.000 0.867 61 S HN 0.683 nan 8.310 nan 0.000 0.492 62 S N 1.347 117.123 115.700 0.126 0.000 2.541 62 S HA 0.410 4.902 4.470 0.037 0.000 0.271 62 S C 0.611 175.282 174.600 0.117 0.000 1.133 62 S CA -1.044 57.220 58.200 0.107 0.000 0.876 62 S CB 0.736 63.994 63.200 0.097 0.000 1.105 62 S HN 0.537 nan 8.310 nan 0.000 0.470 63 I N -0.532 120.088 120.570 0.084 0.000 2.850 63 I HA 0.426 4.618 4.170 0.037 0.000 0.266 63 I C 0.853 177.162 176.117 0.320 0.000 1.257 63 I CA 1.074 62.442 61.300 0.113 0.000 1.465 63 I CB -1.055 36.957 38.000 0.020 0.000 1.091 63 I HN 0.930 nan 8.210 nan 0.000 0.467 64 G N -0.548 108.423 108.800 0.285 0.000 2.606 64 G HA2 0.375 4.357 3.960 0.037 0.000 0.300 64 G HA3 0.375 4.357 3.960 0.037 0.000 0.300 64 G C -1.346 173.681 174.900 0.213 0.000 1.360 64 G CA -0.874 44.443 45.100 0.361 0.000 0.783 64 G HN 0.068 nan 8.290 nan 0.000 0.484 65 N N 0.422 119.208 118.700 0.144 0.000 2.413 65 N HA 0.368 5.130 4.740 0.037 0.000 0.266 65 N C -1.582 173.987 175.510 0.099 0.000 1.238 65 N CA -1.419 51.690 53.050 0.097 0.000 0.972 65 N CB 1.277 39.792 38.487 0.046 0.000 1.210 65 N HN 0.148 nan 8.380 nan 0.000 0.547 66 P HA -0.066 nan 4.420 nan 0.000 0.234 66 P C -0.107 177.247 177.300 0.090 0.000 1.162 66 P CA 1.110 64.259 63.100 0.083 0.000 0.759 66 P CB 0.329 32.070 31.700 0.069 0.000 0.813 67 D N -2.528 117.915 120.400 0.072 0.000 2.346 67 D HA -0.051 4.611 4.640 0.037 0.000 0.206 67 D C 0.894 177.230 176.300 0.060 0.000 1.001 67 D CA 0.181 54.212 54.000 0.051 0.000 0.871 67 D CB -0.689 40.113 40.800 0.003 0.000 0.943 67 D HN 0.212 nan 8.370 nan 0.000 0.518 68 H N 1.748 120.815 119.070 -0.005 0.000 3.193 68 H HA -0.077 4.501 4.556 0.037 0.000 0.306 68 H C -1.362 173.965 175.328 -0.001 0.000 0.960 68 H CA -0.335 55.706 56.048 -0.011 0.000 1.375 68 H CB 1.178 30.943 29.762 0.005 0.000 1.321 68 H HN 0.020 nan 8.280 nan 0.000 0.578 69 P HA -0.227 nan 4.420 nan 0.000 0.214 69 P C 1.949 179.338 177.300 0.148 0.000 1.163 69 P CA 0.870 63.985 63.100 0.024 0.000 0.889 69 P CB 0.167 31.821 31.700 -0.076 0.000 0.790 70 L N -0.476 120.951 121.223 0.339 0.000 2.129 70 L HA -0.138 4.224 4.340 0.037 0.000 0.212 70 L C 2.271 179.179 176.870 0.062 0.000 1.087 70 L CA 1.699 56.645 54.840 0.175 0.000 0.757 70 L CB -0.792 41.349 42.059 0.136 0.000 0.896 70 L HN -0.212 nan 8.230 nan 0.000 0.434 71 V N -0.944 119.017 119.914 0.078 0.000 3.235 71 V HA -0.027 4.115 4.120 0.037 0.000 0.259 71 V C 0.803 176.841 176.094 -0.093 0.000 1.133 71 V CA 1.027 63.320 62.300 -0.012 0.000 1.128 71 V CB -0.631 31.210 31.823 0.030 0.000 0.757 71 V HN 0.496 nan 8.190 nan 0.000 0.469 72 N N -0.162 118.528 118.700 -0.016 0.000 2.389 72 N HA 0.193 4.955 4.740 0.037 0.000 0.260 72 N C -0.051 175.469 175.510 0.016 0.000 1.191 72 N CA -0.108 52.950 53.050 0.013 0.000 0.885 72 N CB 0.416 38.992 38.487 0.149 0.000 1.162 72 N HN 0.385 nan 8.380 nan 0.000 0.512 73 K N 0.775 121.133 120.400 -0.069 0.000 2.126 73 K HA 0.201 4.543 4.320 0.037 0.000 0.257 73 K C -1.352 175.222 176.600 -0.043 0.000 1.007 73 K CA -1.793 54.476 56.287 -0.030 0.000 0.928 73 K CB 0.857 33.337 32.500 -0.033 0.000 1.013 73 K HN -0.053 nan 8.250 nan 0.000 0.473 74 P HA -0.171 nan 4.420 nan 0.000 0.219 74 P C -0.677 176.619 177.300 -0.007 0.000 1.146 74 P CA 1.377 64.512 63.100 0.058 0.000 0.808 74 P CB 0.113 31.842 31.700 0.048 0.000 0.779 75 N N 0.038 118.712 118.700 -0.044 0.000 2.404 75 N HA 0.323 5.085 4.740 0.037 0.000 0.297 75 N C -2.715 172.733 175.510 -0.104 0.000 1.163 75 N CA -2.199 50.815 53.050 -0.060 0.000 0.864 75 N CB 0.694 39.161 38.487 -0.032 0.000 1.247 75 N HN -0.039 nan 8.380 nan 0.000 0.510 76 P HA 0.045 nan 4.420 nan 0.000 0.266 76 P C -2.550 174.713 177.300 -0.062 0.000 1.195 76 P CA -0.666 62.382 63.100 -0.086 0.000 0.768 76 P CB -0.339 31.332 31.700 -0.048 0.000 0.838 77 P HA -0.002 nan 4.420 nan 0.000 0.268 77 P C 0.349 177.626 177.300 -0.039 0.000 1.205 77 P CA 0.287 63.368 63.100 -0.032 0.000 0.771 77 P CB 0.130 31.822 31.700 -0.014 0.000 0.858 78 T N -1.239 113.292 114.554 -0.038 0.000 2.788 78 T HA 0.035 4.407 4.350 0.037 0.000 0.287 78 T C 1.313 175.970 174.700 -0.071 0.000 1.007 78 T CA -0.443 61.620 62.100 -0.062 0.000 1.005 78 T CB 0.465 69.301 68.868 -0.055 0.000 1.012 78 T HN 0.164 nan 8.240 nan 0.000 0.530 79 V N 1.149 120.985 119.914 -0.131 0.000 2.324 79 V HA -0.173 3.969 4.120 0.037 0.000 0.250 79 V C 2.738 178.798 176.094 -0.055 0.000 1.060 79 V CA 2.624 64.821 62.300 -0.171 0.000 1.042 79 V CB -0.956 30.669 31.823 -0.329 0.000 0.650 79 V HN 1.035 nan 8.190 nan 0.000 0.450 80 K N -0.501 119.877 120.400 -0.037 0.000 2.057 80 K HA -0.239 4.103 4.320 0.037 0.000 0.207 80 K C 2.054 178.699 176.600 0.076 0.000 1.049 80 K CA 2.143 58.447 56.287 0.028 0.000 0.931 80 K CB -0.217 32.284 32.500 0.002 0.000 0.714 80 K HN 0.638 nan 8.250 nan 0.000 0.440 81 E N 0.528 120.751 120.200 0.039 0.000 2.204 81 E HA -0.137 4.235 4.350 0.037 0.000 0.195 81 E C 1.920 178.558 176.600 0.064 0.000 0.990 81 E CA 0.860 57.288 56.400 0.045 0.000 0.821 81 E CB 0.040 29.754 29.700 0.023 0.000 0.750 81 E HN 0.300 nan 8.360 nan 0.000 0.477 82 L N -0.301 120.966 121.223 0.074 0.000 2.093 82 L HA -0.166 4.196 4.340 0.037 0.000 0.208 82 L C 2.464 179.439 176.870 0.175 0.000 1.085 82 L CA 1.166 56.076 54.840 0.116 0.000 0.755 82 L CB -0.357 41.779 42.059 0.127 0.000 0.904 82 L HN 0.226 nan 8.230 nan 0.000 0.435 83 H N 0.421 119.537 119.070 0.076 0.000 2.389 83 H HA -0.133 4.445 4.556 0.037 0.000 0.299 83 H C 2.056 177.449 175.328 0.108 0.000 1.081 83 H CA 1.695 57.791 56.048 0.081 0.000 1.345 83 H CB 0.178 29.956 29.762 0.026 0.000 1.393 83 H HN 0.314 nan 8.280 nan 0.000 0.520 84 E N -0.430 119.749 120.200 -0.036 0.000 2.077 84 E HA -0.110 4.262 4.350 0.037 0.000 0.193 84 E C 2.270 178.836 176.600 -0.057 0.000 0.989 84 E CA 1.420 57.769 56.400 -0.086 0.000 0.800 84 E CB 0.102 29.808 29.700 0.010 0.000 0.746 84 E HN 0.298 nan 8.360 nan 0.000 0.452 85 V N 0.655 120.577 119.914 0.014 0.000 2.719 85 V HA -0.156 3.987 4.120 0.037 0.000 0.252 85 V C 1.818 177.916 176.094 0.008 0.000 1.065 85 V CA 1.042 63.355 62.300 0.022 0.000 1.086 85 V CB -0.404 31.433 31.823 0.024 0.000 0.700 85 V HN 0.213 nan 8.190 nan 0.000 0.467 86 F N 0.348 120.235 119.950 -0.105 0.000 2.126 86 F HA -0.245 4.305 4.527 0.037 0.000 0.299 86 F C 2.391 178.089 175.800 -0.170 0.000 1.096 86 F CA 1.858 59.784 58.000 -0.124 0.000 1.255 86 F CB -0.026 38.921 39.000 -0.088 0.000 0.997 86 F HN 0.059 nan 8.300 nan 0.000 0.479 87 M N 0.032 119.599 119.600 -0.053 0.000 2.077 87 M HA -0.131 4.371 4.480 0.037 0.000 0.261 87 M C 2.609 178.839 176.300 -0.118 0.000 1.070 87 M CA 1.855 57.066 55.300 -0.148 0.000 1.125 87 M CB -1.934 30.486 32.600 -0.299 0.000 1.339 87 M HN 0.309 nan 8.290 nan 0.000 0.409 88 S N -0.459 115.191 115.700 -0.084 0.000 2.423 88 S HA -0.117 4.375 4.470 0.037 0.000 0.231 88 S C 1.066 175.649 174.600 -0.029 0.000 1.014 88 S CA 1.648 59.827 58.200 -0.036 0.000 0.965 88 S CB -0.302 62.899 63.200 0.001 0.000 0.785 88 S HN 0.458 nan 8.310 nan 0.000 0.495 89 D N 0.001 120.363 120.400 -0.063 0.000 2.473 89 D HA 0.295 4.957 4.640 0.037 0.000 0.242 89 D C 1.839 178.041 176.300 -0.163 0.000 1.106 89 D CA 0.550 54.513 54.000 -0.062 0.000 0.854 89 D CB 0.067 40.864 40.800 -0.005 0.000 1.192 89 D HN 0.429 nan 8.370 nan 0.000 0.503 90 G N 0.459 109.076 108.800 -0.305 0.000 2.524 90 G HA2 -0.073 3.909 3.960 0.037 0.000 0.210 90 G HA3 -0.073 3.909 3.960 0.037 0.000 0.210 90 G C 1.655 176.311 174.900 -0.407 0.000 1.187 90 G CA 0.224 44.998 45.100 -0.544 0.000 0.825 90 G HN 0.112 nan 8.290 nan 0.000 0.558 91 V N 2.475 122.209 119.914 -0.301 0.000 2.250 91 V HA -0.169 3.973 4.120 0.037 0.000 0.250 91 V C 0.168 176.238 176.094 -0.040 0.000 1.060 91 V CA 2.569 64.823 62.300 -0.077 0.000 1.030 91 V CB -1.214 30.623 31.823 0.024 0.000 0.643 91 V HN 0.316 nan 8.190 nan 0.000 0.445 92 P HA -0.078 nan 4.420 nan 0.000 0.223 92 P C 1.785 179.058 177.300 -0.045 0.000 1.151 92 P CA 1.132 64.215 63.100 -0.029 0.000 0.787 92 P CB -0.092 31.593 31.700 -0.026 0.000 0.788 93 L N -0.936 120.237 121.223 -0.084 0.000 2.046 93 L HA -0.161 4.201 4.340 0.037 0.000 0.208 93 L C 2.525 179.357 176.870 -0.063 0.000 1.077 93 L CA 1.706 56.492 54.840 -0.091 0.000 0.747 93 L CB -1.431 40.543 42.059 -0.141 0.000 0.896 93 L HN -0.038 nan 8.230 nan 0.000 0.432 94 A N 0.046 122.838 122.820 -0.046 0.000 1.877 94 A HA -0.134 4.208 4.320 0.037 0.000 0.216 94 A C 2.377 179.985 177.584 0.040 0.000 1.186 94 A CA 1.753 53.807 52.037 0.029 0.000 0.620 94 A CB -0.896 18.182 19.000 0.130 0.000 0.822 94 A HN 0.160 nan 8.150 nan 0.000 0.443 95 V N 0.156 120.091 119.914 0.036 0.000 2.252 95 V HA -0.300 3.842 4.120 0.037 0.000 0.249 95 V C 2.645 178.744 176.094 0.007 0.000 1.056 95 V CA 2.605 64.921 62.300 0.026 0.000 1.022 95 V CB -0.835 31.004 31.823 0.027 0.000 0.641 95 V HN 0.685 nan 8.190 nan 0.000 0.445 96 E N 0.620 120.818 120.200 -0.004 0.000 2.031 96 E HA -0.188 4.184 4.350 0.037 0.000 0.193 96 E C 2.199 178.792 176.600 -0.011 0.000 0.994 96 E CA 1.780 58.173 56.400 -0.010 0.000 0.800 96 E CB -0.736 28.953 29.700 -0.019 0.000 0.752 96 E HN 0.492 nan 8.360 nan 0.000 0.447 97 A N -0.147 122.664 122.820 -0.016 0.000 1.986 97 A HA -0.228 4.114 4.320 0.037 0.000 0.220 97 A C 2.384 179.963 177.584 -0.009 0.000 1.171 97 A CA 2.226 54.254 52.037 -0.015 0.000 0.640 97 A CB -0.684 18.304 19.000 -0.019 0.000 0.811 97 A HN 0.310 nan 8.150 nan 0.000 0.451 98 S N -0.651 115.047 115.700 -0.003 0.000 2.377 98 S HA -0.082 4.410 4.470 0.037 0.000 0.223 98 S C 2.021 176.614 174.600 -0.013 0.000 1.030 98 S CA 0.901 59.096 58.200 -0.008 0.000 0.970 98 S CB -0.305 62.896 63.200 0.001 0.000 0.830 98 S HN 0.612 nan 8.310 nan 0.000 0.473 99 R N 1.495 121.990 120.500 -0.009 0.000 2.103 99 R HA -0.086 4.276 4.340 0.037 0.000 0.242 99 R C 2.300 178.593 176.300 -0.011 0.000 1.142 99 R CA 1.351 57.445 56.100 -0.010 0.000 0.960 99 R CB -0.295 30.001 30.300 -0.007 0.000 0.858 99 R HN 0.386 nan 8.270 nan 0.000 0.439 100 K N 0.208 120.602 120.400 -0.010 0.000 2.026 100 K HA -0.084 4.258 4.320 0.037 0.000 0.208 100 K C 2.216 178.808 176.600 -0.014 0.000 1.048 100 K CA 1.363 57.645 56.287 -0.009 0.000 0.929 100 K CB -0.182 32.315 32.500 -0.005 0.000 0.713 100 K HN 0.143 nan 8.250 nan 0.000 0.439 101 A N 1.225 124.032 122.820 -0.020 0.000 1.902 101 A HA -0.175 4.167 4.320 0.037 0.000 0.217 101 A C 2.110 179.675 177.584 -0.031 0.000 1.181 101 A CA 1.645 53.663 52.037 -0.032 0.000 0.623 101 A CB -0.477 18.493 19.000 -0.051 0.000 0.818 101 A HN 0.206 nan 8.150 nan 0.000 0.443 102 M N -0.729 118.855 119.600 -0.027 0.000 2.319 102 M HA -0.029 4.473 4.480 0.037 0.000 0.265 102 M C 2.405 178.693 176.300 -0.019 0.000 1.068 102 M CA 1.006 56.291 55.300 -0.024 0.000 1.118 102 M CB -0.265 32.322 32.600 -0.021 0.000 1.395 102 M HN 0.479 nan 8.290 nan 0.000 0.435 103 A N 0.293 123.103 122.820 -0.016 0.000 1.898 103 A HA -0.184 4.158 4.320 0.037 0.000 0.216 103 A C 2.011 179.586 177.584 -0.014 0.000 1.181 103 A CA 1.782 53.811 52.037 -0.013 0.000 0.620 103 A CB -0.620 18.374 19.000 -0.010 0.000 0.819 103 A HN 0.541 nan 8.150 nan 0.000 0.442 104 E N -0.248 119.943 120.200 -0.016 0.000 2.208 104 E HA 0.023 4.395 4.350 0.037 0.000 0.193 104 E C 1.733 178.320 176.600 -0.021 0.000 0.988 104 E CA 0.690 57.080 56.400 -0.018 0.000 0.828 104 E CB -0.150 29.540 29.700 -0.017 0.000 0.763 104 E HN 0.516 nan 8.360 nan 0.000 0.478 105 A N 0.738 123.545 122.820 -0.022 0.000 2.238 105 A HA 0.060 4.402 4.320 0.037 0.000 0.208 105 A C 0.680 178.254 177.584 -0.018 0.000 1.177 105 A CA -0.024 51.999 52.037 -0.023 0.000 0.804 105 A CB 0.030 19.014 19.000 -0.027 0.000 0.823 105 A HN 0.146 nan 8.150 nan 0.000 0.482 106 R N -1.311 119.180 120.500 -0.016 0.000 3.416 106 R HA -0.151 4.211 4.340 0.037 0.000 0.263 106 R C -0.853 175.440 176.300 -0.012 0.000 1.053 106 R CA 0.639 56.731 56.100 -0.013 0.000 0.705 106 R CB -2.543 27.750 30.300 -0.012 0.000 1.124 106 R HN 0.571 nan 8.270 nan 0.000 0.444 107 L N -0.825 120.390 121.223 -0.013 0.000 2.330 107 L HA 0.611 4.973 4.340 0.037 0.000 0.271 107 L C 0.547 177.410 176.870 -0.013 0.000 1.013 107 L CA -1.049 53.783 54.840 -0.012 0.000 0.816 107 L CB 2.177 44.227 42.059 -0.014 0.000 1.287 107 L HN -0.187 nan 8.230 nan 0.000 0.435 108 V N 3.210 123.117 119.914 -0.012 0.000 2.630 108 V HA 0.298 4.440 4.120 0.037 0.000 0.305 108 V C -1.510 174.575 176.094 -0.015 0.000 1.046 108 V CA -1.720 60.573 62.300 -0.012 0.000 0.934 108 V CB 2.241 34.058 31.823 -0.010 0.000 1.003 108 V HN 0.560 nan 8.190 nan 0.000 0.451 109 P HA -0.253 nan 4.420 nan 0.000 0.219 109 P C 1.224 178.510 177.300 -0.023 0.000 1.153 109 P CA 2.300 65.386 63.100 -0.022 0.000 0.865 109 P CB 0.137 31.823 31.700 -0.023 0.000 0.788 110 A N -1.033 121.775 122.820 -0.019 0.000 2.014 110 A HA -0.201 4.141 4.320 0.037 0.000 0.218 110 A C 2.140 179.714 177.584 -0.017 0.000 1.163 110 A CA 1.281 53.306 52.037 -0.019 0.000 0.652 110 A CB -0.989 18.001 19.000 -0.015 0.000 0.808 110 A HN 0.241 nan 8.150 nan 0.000 0.449 111 Q N -0.317 119.475 119.800 -0.012 0.000 2.369 111 Q HA 0.035 4.397 4.340 0.037 0.000 0.206 111 Q C -0.134 175.863 176.000 -0.005 0.000 0.963 111 Q CA 0.073 55.872 55.803 -0.006 0.000 0.894 111 Q CB -0.055 28.681 28.738 -0.003 0.000 0.965 111 Q HN 0.531 nan 8.270 nan 0.000 0.475 112 I N 1.507 122.068 120.570 -0.016 0.000 2.533 112 I HA -0.047 4.145 4.170 0.037 0.000 0.284 112 I C 1.463 177.558 176.117 -0.037 0.000 1.109 112 I CA 0.598 61.887 61.300 -0.019 0.000 1.412 112 I CB 0.560 38.544 38.000 -0.026 0.000 1.396 112 I HN 0.156 nan 8.210 nan 0.000 0.543 113 T N 2.786 117.317 114.554 -0.038 0.000 3.045 113 T HA 0.123 4.495 4.350 0.037 0.000 0.239 113 T C 0.543 175.042 174.700 -0.335 0.000 1.008 113 T CA 0.290 62.292 62.100 -0.163 0.000 1.143 113 T CB -0.005 68.768 68.868 -0.159 0.000 0.894 113 T HN 0.600 nan 8.240 nan 0.000 0.451 114 H N -0.006 118.990 119.070 -0.123 0.000 2.771 114 H HA 0.768 5.346 4.556 0.037 0.000 0.367 114 H C -0.906 174.367 175.328 -0.092 0.000 1.172 114 H CA -1.160 54.819 56.048 -0.116 0.000 1.186 114 H CB 1.611 31.281 29.762 -0.152 0.000 1.790 114 H HN 0.235 nan 8.280 nan 0.000 0.556 115 M N 2.084 121.717 119.600 0.056 0.000 2.263 115 M HA 0.456 4.958 4.480 0.037 0.000 0.295 115 M C -1.686 174.611 176.300 -0.006 0.000 1.028 115 M CA -1.098 54.203 55.300 0.001 0.000 0.921 115 M CB 1.459 34.040 32.600 -0.030 0.000 1.601 115 M HN 0.530 nan 8.290 nan 0.000 0.440 116 V N 1.631 121.534 119.914 -0.017 0.000 2.349 116 V HA 0.725 4.867 4.120 0.037 0.000 0.284 116 V C -0.552 175.546 176.094 0.007 0.000 1.014 116 V CA -0.243 62.048 62.300 -0.016 0.000 0.826 116 V CB 0.914 32.716 31.823 -0.036 0.000 1.009 116 V HN 0.804 nan 8.190 nan 0.000 0.431 117 S N 3.221 118.920 115.700 -0.001 0.000 2.664 117 S HA 0.878 5.370 4.470 0.037 0.000 0.304 117 S C -0.073 174.578 174.600 0.085 0.000 1.099 117 S CA -0.502 57.718 58.200 0.033 0.000 1.003 117 S CB 2.031 65.165 63.200 -0.110 0.000 1.092 117 S HN 1.083 nan 8.310 nan 0.000 0.525 118 T N 0.274 114.935 114.554 0.178 0.000 2.868 118 T HA 0.722 5.095 4.350 0.037 0.000 0.306 118 T C -1.382 173.456 174.700 0.230 0.000 1.224 118 T CA -0.281 61.911 62.100 0.154 0.000 1.012 118 T CB 1.873 70.763 68.868 0.036 0.000 1.221 118 T HN 0.687 nan 8.240 nan 0.000 0.499 119 T N 0.279 114.907 114.554 0.123 0.000 2.843 119 T HA 0.385 4.757 4.350 0.037 0.000 0.337 119 T C 0.176 174.786 174.700 -0.150 0.000 1.754 119 T CA 0.044 62.150 62.100 0.010 0.000 1.052 119 T CB 0.171 69.077 68.868 0.062 0.000 1.588 119 T HN 1.137 nan 8.240 nan 0.000 0.493 120 C N 0.720 119.845 119.300 -0.291 0.000 3.642 120 C HA 0.426 4.908 4.460 0.037 0.000 0.305 120 C C 1.591 176.167 174.990 -0.689 0.000 1.492 120 C CA 0.703 59.426 59.018 -0.491 0.000 1.809 120 C CB -1.271 26.200 27.740 -0.448 0.000 2.639 120 C HN 0.954 nan 8.230 nan 0.000 0.672 121 T N -2.199 112.064 114.554 -0.487 0.000 3.223 121 T HA 0.378 4.750 4.350 0.037 0.000 0.259 121 T C -0.572 173.774 174.700 -0.591 0.000 1.015 121 T CA 0.283 62.099 62.100 -0.474 0.000 0.908 121 T CB -0.158 68.692 68.868 -0.030 0.000 1.054 121 T HN 0.606 nan 8.240 nan 0.000 0.567 122 D N -0.053 119.896 120.400 -0.751 0.000 2.609 122 D HA 0.565 5.227 4.640 0.037 0.000 0.239 122 D C -1.708 174.558 176.300 -0.058 0.000 1.229 122 D CA -0.417 53.257 54.000 -0.544 0.000 0.808 122 D CB 2.213 42.072 40.800 -1.568 0.000 1.448 122 D HN 0.044 nan 8.370 nan 0.000 0.433 123 S N 0.776 116.536 115.700 0.100 0.000 2.614 123 S HA 0.854 5.346 4.470 0.037 0.000 0.275 123 S C -1.792 172.765 174.600 -0.071 0.000 1.161 123 S CA -0.046 58.192 58.200 0.064 0.000 0.969 123 S CB 0.796 64.091 63.200 0.158 0.000 1.059 123 S HN 0.839 nan 8.310 nan 0.000 0.482 124 A N 3.960 126.747 122.820 -0.056 0.000 2.604 124 A HA 0.816 5.158 4.320 0.037 0.000 0.295 124 A C -1.743 175.834 177.584 -0.012 0.000 1.067 124 A CA -1.019 50.970 52.037 -0.080 0.000 0.683 124 A CB 1.438 20.486 19.000 0.079 0.000 1.281 124 A HN 0.792 nan 8.150 nan 0.000 0.407 125 N N 1.902 120.593 118.700 -0.014 0.000 2.533 125 N HA 0.597 5.359 4.740 0.037 0.000 0.289 125 N C -2.795 172.724 175.510 0.015 0.000 1.103 125 N CA -0.873 52.177 53.050 -0.001 0.000 0.877 125 N CB 1.747 40.214 38.487 -0.033 0.000 1.419 125 N HN 0.639 nan 8.380 nan 0.000 0.517 126 P HA 0.246 nan 4.420 nan 0.000 0.271 126 P C 0.470 177.888 177.300 0.196 0.000 1.218 126 P CA -0.374 62.727 63.100 0.001 0.000 0.780 126 P CB 0.521 32.054 31.700 -0.278 0.000 0.901 127 G N 0.840 109.735 108.800 0.158 0.000 2.664 127 G HA2 0.031 4.013 3.960 0.037 0.000 0.242 127 G HA3 0.031 4.013 3.960 0.037 0.000 0.242 127 G C 0.644 175.783 174.900 0.397 0.000 1.225 127 G CA -0.318 44.919 45.100 0.228 0.000 0.849 127 G HN 0.690 nan 8.290 nan 0.000 0.581 128 Y N -0.365 120.144 120.300 0.348 0.000 2.315 128 Y HA -0.223 4.349 4.550 0.036 0.000 0.288 128 Y C 2.148 178.293 175.900 0.409 0.000 1.154 128 Y CA 1.827 60.183 58.100 0.426 0.000 1.229 128 Y CB -0.299 38.421 38.460 0.434 0.000 0.980 128 Y HN 0.465 nan 8.280 nan 0.000 0.540 129 D N -0.054 120.097 120.400 -0.415 0.000 2.149 129 D HA -0.320 4.342 4.640 0.037 0.000 0.198 129 D C 1.853 178.124 176.300 -0.049 0.000 0.990 129 D CA 2.059 55.855 54.000 -0.340 0.000 0.839 129 D CB -1.240 39.355 40.800 -0.343 0.000 0.948 129 D HN 0.706 nan 8.370 nan 0.000 0.460 130 H N -0.495 118.538 119.070 -0.062 0.000 2.390 130 H HA -0.201 4.377 4.556 0.037 0.000 0.298 130 H C 1.490 176.698 175.328 -0.200 0.000 1.106 130 H CA 1.829 57.775 56.048 -0.170 0.000 1.297 130 H CB -0.327 29.256 29.762 -0.299 0.000 1.375 130 H HN 0.192 nan 8.280 nan 0.000 0.509 131 Y N -1.137 119.214 120.300 0.085 0.000 2.337 131 Y HA -0.048 4.524 4.550 0.036 0.000 0.293 131 Y C 2.630 178.531 175.900 0.001 0.000 1.123 131 Y CA 0.815 58.958 58.100 0.071 0.000 1.201 131 Y CB -0.128 38.447 38.460 0.192 0.000 1.011 131 Y HN 0.095 nan 8.280 nan 0.000 0.545 132 V N -0.097 119.910 119.914 0.154 0.000 2.244 132 V HA -0.315 3.827 4.120 0.037 0.000 0.244 132 V C 2.576 178.663 176.094 -0.012 0.000 1.042 132 V CA 1.719 64.067 62.300 0.080 0.000 1.006 132 V CB -1.378 30.498 31.823 0.088 0.000 0.641 132 V HN 0.431 nan 8.190 nan 0.000 0.446 133 A N -0.308 122.469 122.820 -0.072 0.000 1.896 133 A HA -0.350 3.993 4.320 0.037 0.000 0.220 133 A C 2.331 179.824 177.584 -0.152 0.000 1.206 133 A CA 2.515 54.479 52.037 -0.121 0.000 0.647 133 A CB -0.692 18.211 19.000 -0.163 0.000 0.828 133 A HN 0.419 nan 8.150 nan 0.000 0.455 134 K N -0.648 119.604 120.400 -0.246 0.000 2.000 134 K HA -0.236 4.106 4.320 0.037 0.000 0.218 134 K C 2.076 178.623 176.600 -0.089 0.000 1.053 134 K CA 2.233 58.390 56.287 -0.217 0.000 0.946 134 K CB -0.412 31.921 32.500 -0.278 0.000 0.723 134 K HN 0.720 nan 8.250 nan 0.000 0.446 135 E N 0.248 120.426 120.200 -0.036 0.000 2.204 135 E HA -0.105 4.267 4.350 0.037 0.000 0.194 135 E C 2.025 178.618 176.600 -0.012 0.000 0.989 135 E CA 0.432 56.831 56.400 -0.003 0.000 0.824 135 E CB 0.069 29.788 29.700 0.031 0.000 0.756 135 E HN 0.254 nan 8.360 nan 0.000 0.477 136 L N -0.591 120.619 121.223 -0.022 0.000 2.478 136 L HA 0.099 4.461 4.340 0.037 0.000 0.223 136 L C 1.381 178.233 176.870 -0.031 0.000 1.140 136 L CA 0.471 55.298 54.840 -0.023 0.000 0.842 136 L CB -0.059 41.986 42.059 -0.024 0.000 0.953 136 L HN 0.310 nan 8.230 nan 0.000 0.452 137 G N 0.892 109.666 108.800 -0.043 0.000 2.225 137 G HA2 -0.260 3.722 3.960 0.037 0.000 0.264 137 G HA3 -0.260 3.722 3.960 0.037 0.000 0.264 137 G C 0.198 175.069 174.900 -0.048 0.000 1.060 137 G CA -0.110 44.963 45.100 -0.044 0.000 0.833 137 G HN 0.225 nan 8.290 nan 0.000 0.498 138 L N -0.016 121.171 121.223 -0.061 0.000 2.474 138 L HA 0.458 4.820 4.340 0.037 0.000 0.259 138 L C 1.611 178.445 176.870 -0.061 0.000 1.232 138 L CA 0.026 54.831 54.840 -0.058 0.000 0.821 138 L CB 0.372 42.392 42.059 -0.064 0.000 1.108 138 L HN 0.305 nan 8.230 nan 0.000 0.495 139 S N 0.099 115.766 115.700 -0.054 0.000 2.566 139 S HA -0.054 4.438 4.470 0.037 0.000 0.280 139 S C 0.852 175.419 174.600 -0.055 0.000 1.343 139 S CA -0.338 57.832 58.200 -0.050 0.000 1.036 139 S CB 0.453 63.625 63.200 -0.046 0.000 0.866 139 S HN 0.770 nan 8.310 nan 0.000 0.526 140 D N 2.628 123.000 120.400 -0.046 0.000 2.355 140 D HA -0.021 4.642 4.640 0.037 0.000 0.218 140 D C 1.267 177.544 176.300 -0.037 0.000 1.004 140 D CA 0.325 54.300 54.000 -0.042 0.000 0.880 140 D CB -0.061 40.721 40.800 -0.031 0.000 0.911 140 D HN 0.371 nan 8.370 nan 0.000 0.528 141 R N -0.210 120.266 120.500 -0.041 0.000 2.507 141 R HA 0.325 4.687 4.340 0.037 0.000 0.298 141 R C -0.132 176.132 176.300 -0.060 0.000 0.999 141 R CA -0.510 55.565 56.100 -0.041 0.000 1.082 141 R CB -0.423 29.857 30.300 -0.034 0.000 1.246 141 R HN 0.118 nan 8.270 nan 0.000 0.553 142 L N 0.751 121.933 121.223 -0.068 0.000 2.439 142 L HA 0.190 4.552 4.340 0.037 0.000 0.269 142 L C -0.392 176.422 176.870 -0.093 0.000 1.179 142 L CA 0.455 55.239 54.840 -0.093 0.000 0.828 142 L CB 0.747 42.758 42.059 -0.080 0.000 1.106 142 L HN 0.181 nan 8.230 nan 0.000 0.467 143 E N 4.836 124.953 120.200 -0.138 0.000 2.109 143 E HA 0.333 4.705 4.350 0.037 0.000 0.278 143 E C -1.022 175.565 176.600 -0.023 0.000 0.954 143 E CA -0.596 55.750 56.400 -0.091 0.000 0.779 143 E CB 1.159 30.766 29.700 -0.155 0.000 1.093 143 E HN 0.451 nan 8.360 nan 0.000 0.401 144 K N 1.747 122.141 120.400 -0.011 0.000 2.318 144 K HA 0.617 4.959 4.320 0.037 0.000 0.249 144 K C -1.020 175.579 176.600 -0.002 0.000 0.942 144 K CA -0.935 55.346 56.287 -0.010 0.000 0.808 144 K CB 2.572 35.056 32.500 -0.026 0.000 1.189 144 K HN 0.165 nan 8.250 nan 0.000 0.428 145 V N 3.492 123.401 119.914 -0.008 0.000 2.612 145 V HA 0.301 4.443 4.120 0.037 0.000 0.301 145 V C -0.991 175.096 176.094 -0.012 0.000 1.059 145 V CA -0.807 61.490 62.300 -0.005 0.000 0.886 145 V CB 1.929 33.749 31.823 -0.005 0.000 1.007 145 V HN 0.628 nan 8.190 nan 0.000 0.426 146 L N 6.405 127.627 121.223 -0.003 0.000 2.318 146 L HA 0.585 4.947 4.340 0.037 0.000 0.277 146 L C -0.777 176.125 176.870 0.053 0.000 1.008 146 L CA -0.484 54.363 54.840 0.012 0.000 0.846 146 L CB 1.135 43.197 42.059 0.003 0.000 1.220 146 L HN 0.557 nan 8.230 nan 0.000 0.423 147 L N 4.238 125.498 121.223 0.062 0.000 2.380 147 L HA 0.293 4.655 4.340 0.037 0.000 0.273 147 L C -0.319 176.628 176.870 0.129 0.000 1.138 147 L CA -0.161 54.719 54.840 0.068 0.000 0.832 147 L CB 0.878 42.952 42.059 0.024 0.000 1.124 147 L HN 0.580 nan 8.230 nan 0.000 0.454 148 H N 0.535 119.602 119.070 -0.005 0.000 2.824 148 H HA 0.561 5.139 4.556 0.037 0.000 0.345 148 H C 0.770 176.087 175.328 -0.019 0.000 1.252 148 H CA 0.115 56.155 56.048 -0.013 0.000 1.246 148 H CB 1.914 31.678 29.762 0.004 0.000 1.908 148 H HN 0.597 nan 8.280 nan 0.000 0.601 149 G N 0.362 108.978 108.800 -0.307 0.000 2.189 149 G HA2 -0.270 3.712 3.960 0.037 0.000 0.267 149 G HA3 -0.270 3.712 3.960 0.037 0.000 0.267 149 G C 0.803 175.628 174.900 -0.125 0.000 0.975 149 G CA 1.112 46.127 45.100 -0.142 0.000 0.644 149 G HN 0.745 nan 8.290 nan 0.000 0.537 150 I N -3.425 117.044 120.570 -0.168 0.000 4.403 150 I HA 0.533 4.725 4.170 0.037 0.000 0.331 150 I C 1.850 177.859 176.117 -0.180 0.000 1.327 150 I CA 0.491 61.712 61.300 -0.131 0.000 1.175 150 I CB 0.051 37.992 38.000 -0.097 0.000 1.165 150 I HN 0.918 nan 8.210 nan 0.000 0.413 151 G N 2.171 110.822 108.800 -0.250 0.000 2.685 151 G HA2 -0.409 3.573 3.960 0.037 0.000 0.329 151 G HA3 -0.409 3.573 3.960 0.037 0.000 0.329 151 G C 0.973 175.690 174.900 -0.305 0.000 1.271 151 G CA 0.967 45.877 45.100 -0.318 0.000 1.003 151 G HN 0.424 nan 8.290 nan 0.000 0.549 152 C N 1.221 120.333 119.300 -0.312 0.000 2.410 152 C HA 0.112 4.594 4.460 0.037 0.000 0.281 152 C C 3.312 178.002 174.990 -0.501 0.000 1.318 152 C CA 2.485 61.270 59.018 -0.389 0.000 1.776 152 C CB -1.316 26.231 27.740 -0.321 0.000 1.942 152 C HN 1.108 nan 8.230 nan 0.000 0.508 153 S N 0.335 115.840 115.700 -0.325 0.000 2.650 153 S HA 0.111 4.603 4.470 0.037 0.000 0.219 153 S C 1.647 176.104 174.600 -0.239 0.000 0.960 153 S CA 0.949 58.992 58.200 -0.262 0.000 0.925 153 S CB -0.324 62.806 63.200 -0.117 0.000 0.775 153 S HN 0.599 nan 8.310 nan 0.000 0.525 154 G N 1.444 110.086 108.800 -0.264 0.000 2.432 154 G HA2 0.036 4.018 3.960 0.037 0.000 0.219 154 G HA3 0.036 4.018 3.960 0.037 0.000 0.219 154 G C 1.318 176.088 174.900 -0.218 0.000 1.135 154 G CA 0.500 45.477 45.100 -0.204 0.000 0.767 154 G HN 0.619 nan 8.290 nan 0.000 0.550 155 G N 0.899 109.485 108.800 -0.357 0.000 2.421 155 G HA2 -0.134 3.848 3.960 0.037 0.000 0.216 155 G HA3 -0.134 3.848 3.960 0.037 0.000 0.216 155 G C 1.755 176.460 174.900 -0.326 0.000 1.171 155 G CA 0.709 45.460 45.100 -0.582 0.000 0.775 155 G HN 0.415 nan 8.290 nan 0.000 0.543 156 L N 0.470 121.554 121.223 -0.230 0.000 2.179 156 L HA 0.097 4.459 4.340 0.037 0.000 0.208 156 L C 3.381 180.208 176.870 -0.071 0.000 1.096 156 L CA 0.659 55.447 54.840 -0.087 0.000 0.779 156 L CB -0.425 41.593 42.059 -0.069 0.000 0.922 156 L HN 0.304 nan 8.230 nan 0.000 0.443 157 A N 0.708 123.474 122.820 -0.090 0.000 1.865 157 A HA -0.237 4.105 4.320 0.037 0.000 0.217 157 A C 2.564 180.099 177.584 -0.082 0.000 1.191 157 A CA 2.016 54.004 52.037 -0.082 0.000 0.623 157 A CB -0.818 18.137 19.000 -0.075 0.000 0.826 157 A HN 0.379 nan 8.150 nan 0.000 0.444 158 A N -0.627 122.166 122.820 -0.045 0.000 1.940 158 A HA -0.092 4.250 4.320 0.037 0.000 0.219 158 A C 2.179 179.750 177.584 -0.021 0.000 1.176 158 A CA 1.604 53.635 52.037 -0.010 0.000 0.631 158 A CB -0.559 18.476 19.000 0.058 0.000 0.814 158 A HN 0.531 nan 8.150 nan 0.000 0.446 159 L N -0.486 120.755 121.223 0.031 0.000 2.046 159 L HA -0.161 4.201 4.340 0.037 0.000 0.208 159 L C 2.645 179.367 176.870 -0.246 0.000 1.077 159 L CA 2.364 57.187 54.840 -0.029 0.000 0.747 159 L CB -0.672 41.450 42.059 0.105 0.000 0.896 159 L HN 0.593 nan 8.230 nan 0.000 0.432 160 R N -0.894 119.418 120.500 -0.314 0.000 2.081 160 R HA -0.154 4.208 4.340 0.037 0.000 0.235 160 R C 2.031 177.993 176.300 -0.563 0.000 1.131 160 R CA 2.087 57.804 56.100 -0.638 0.000 0.960 160 R CB -0.210 29.793 30.300 -0.496 0.000 0.856 160 R HN 0.290 nan 8.270 nan 0.000 0.436 161 T N 0.642 115.009 114.554 -0.311 0.000 2.821 161 T HA -0.056 4.316 4.350 0.037 0.000 0.267 161 T C 1.814 176.368 174.700 -0.243 0.000 1.046 161 T CA 1.178 63.141 62.100 -0.227 0.000 1.139 161 T CB -0.246 68.541 68.868 -0.135 0.000 0.871 161 T HN 0.462 nan 8.240 nan 0.000 0.454 162 A N 1.562 124.239 122.820 -0.239 0.000 1.908 162 A HA 0.092 4.434 4.320 0.037 0.000 0.218 162 A C 2.636 180.044 177.584 -0.295 0.000 1.181 162 A CA 1.893 53.782 52.037 -0.247 0.000 0.627 162 A CB -1.124 17.760 19.000 -0.193 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.445 163 A N 0.469 123.055 122.820 -0.390 0.000 1.858 163 A HA -0.227 4.115 4.320 0.037 0.000 0.216 163 A C 1.963 179.395 177.584 -0.253 0.000 1.190 163 A CA 1.836 53.622 52.037 -0.419 0.000 0.617 163 A CB -0.716 17.678 19.000 -1.009 0.000 0.827 163 A HN 0.559 nan 8.150 nan 0.000 0.443 164 N N -0.085 118.455 118.700 -0.267 0.000 2.104 164 N HA -0.134 4.628 4.740 0.037 0.000 0.190 164 N C 1.529 176.979 175.510 -0.099 0.000 1.024 164 N CA 1.321 54.318 53.050 -0.089 0.000 0.853 164 N CB -0.588 37.858 38.487 -0.068 0.000 1.008 164 N HN 0.283 nan 8.380 nan 0.000 0.424 165 L N 1.278 122.385 121.223 -0.193 0.000 1.989 165 L HA -0.166 4.197 4.340 0.037 0.000 0.211 165 L C 2.593 179.264 176.870 -0.332 0.000 1.071 165 L CA 1.126 55.790 54.840 -0.294 0.000 0.749 165 L CB -1.234 40.548 42.059 -0.462 0.000 0.890 165 L HN 0.211 nan 8.230 nan 0.000 0.431 166 C N -0.887 118.232 119.300 -0.301 0.000 2.398 166 C HA -0.218 4.264 4.460 0.037 0.000 0.276 166 C C 2.849 177.828 174.990 -0.020 0.000 1.222 166 C CA 0.731 59.648 59.018 -0.169 0.000 1.746 166 C CB -0.962 26.711 27.740 -0.111 0.000 2.039 166 C HN 0.470 nan 8.230 nan 0.000 0.470 167 L N 0.424 121.647 121.223 0.000 0.000 2.131 167 L HA -0.061 4.301 4.340 0.037 0.000 0.210 167 L C 2.734 179.648 176.870 0.074 0.000 1.092 167 L CA 1.513 56.389 54.840 0.059 0.000 0.759 167 L CB -1.027 41.086 42.059 0.090 0.000 0.903 167 L HN 0.546 nan 8.230 nan 0.000 0.435 168 G N -1.446 107.394 108.800 0.066 0.000 2.418 168 G HA2 -0.259 3.723 3.960 0.037 0.000 0.217 168 G HA3 -0.259 3.723 3.960 0.037 0.000 0.217 168 G C 1.408 176.425 174.900 0.195 0.000 1.158 168 G CA 0.557 45.724 45.100 0.113 0.000 0.771 168 G HN 0.450 nan 8.290 nan 0.000 0.545 169 H N -0.290 118.808 119.070 0.046 0.000 2.462 169 H HA -0.024 4.555 4.556 0.037 0.000 0.292 169 H C 2.791 178.145 175.328 0.043 0.000 1.049 169 H CA 1.143 57.232 56.048 0.067 0.000 1.334 169 H CB 0.322 30.156 29.762 0.119 0.000 1.404 169 H HN 0.299 nan 8.280 nan 0.000 0.544 170 T N 0.505 115.146 114.554 0.146 0.000 2.788 170 T HA -0.121 4.251 4.350 0.037 0.000 0.268 170 T C 2.291 177.023 174.700 0.053 0.000 1.044 170 T CA 0.819 62.968 62.100 0.083 0.000 1.139 170 T CB -0.274 68.638 68.868 0.072 0.000 0.867 170 T HN 0.413 nan 8.240 nan 0.000 0.454 171 A N 1.883 124.737 122.820 0.056 0.000 1.917 171 A HA -0.164 4.178 4.320 0.037 0.000 0.219 171 A C 2.327 179.920 177.584 0.014 0.000 1.182 171 A CA 1.559 53.618 52.037 0.036 0.000 0.633 171 A CB -0.421 18.604 19.000 0.042 0.000 0.819 171 A HN 0.450 nan 8.150 nan 0.000 0.448 172 R N -2.055 118.444 120.500 -0.003 0.000 2.276 172 R HA 0.261 4.624 4.340 0.037 0.000 0.196 172 R C 1.193 177.468 176.300 -0.041 0.000 0.961 172 R CA 0.582 56.659 56.100 -0.039 0.000 1.024 172 R CB 0.077 30.322 30.300 -0.092 0.000 0.940 172 R HN 0.733 nan 8.270 nan 0.000 0.480 173 G N 1.496 110.283 108.800 -0.021 0.000 2.130 173 G HA2 -0.271 3.711 3.960 0.037 0.000 0.216 173 G HA3 -0.271 3.711 3.960 0.037 0.000 0.216 173 G C -0.422 174.467 174.900 -0.018 0.000 0.999 173 G CA -0.278 44.816 45.100 -0.011 0.000 0.686 173 G HN 0.230 nan 8.290 nan 0.000 0.515 174 K N 0.817 121.196 120.400 -0.035 0.000 2.159 174 K HA 0.545 4.887 4.320 0.037 0.000 0.266 174 K C -2.614 174.040 176.600 0.091 0.000 0.975 174 K CA -2.208 54.060 56.287 -0.032 0.000 0.865 174 K CB 1.851 34.211 32.500 -0.232 0.000 1.087 174 K HN -0.020 nan 8.250 nan 0.000 0.446 175 P HA -0.011 nan 4.420 nan 0.000 0.266 175 P C -1.328 176.092 177.300 0.201 0.000 1.195 175 P CA -0.104 63.064 63.100 0.112 0.000 0.768 175 P CB 0.743 32.484 31.700 0.069 0.000 0.838 176 A N 3.559 126.469 122.820 0.150 0.000 2.353 176 A HA 0.626 4.969 4.320 0.037 0.000 0.299 176 A C -0.608 177.011 177.584 0.058 0.000 1.089 176 A CA -0.611 51.505 52.037 0.132 0.000 0.736 176 A CB 1.118 20.169 19.000 0.086 0.000 1.195 176 A HN 0.328 nan 8.150 nan 0.000 0.447 177 R N 3.320 123.855 120.500 0.058 0.000 2.407 177 R HA 0.383 4.745 4.340 0.037 0.000 0.298 177 R C -1.213 175.098 176.300 0.020 0.000 1.166 177 R CA -0.229 55.883 56.100 0.019 0.000 1.006 177 R CB 0.747 31.053 30.300 0.011 0.000 1.145 177 R HN 0.699 nan 8.270 nan 0.000 0.538 178 I N 3.933 124.492 120.570 -0.018 0.000 2.315 178 I HA 0.189 4.381 4.170 0.037 0.000 0.291 178 I C 0.309 176.393 176.117 -0.055 0.000 1.006 178 I CA -1.169 60.113 61.300 -0.029 0.000 1.265 178 I CB 1.434 39.366 38.000 -0.114 0.000 1.387 178 I HN 0.251 nan 8.210 nan 0.000 0.475 179 L N 9.050 130.250 121.223 -0.038 0.000 2.313 179 L HA 0.308 4.670 4.340 0.037 0.000 0.282 179 L C -0.486 176.351 176.870 -0.055 0.000 1.092 179 L CA 0.161 54.970 54.840 -0.053 0.000 0.831 179 L CB 0.957 42.995 42.059 -0.036 0.000 1.159 179 L HN 0.310 nan 8.230 nan 0.000 0.442 180 V N 7.134 126.995 119.914 -0.089 0.000 2.347 180 V HA 0.411 4.553 4.120 0.037 0.000 0.280 180 V C -0.011 176.103 176.094 0.034 0.000 1.021 180 V CA -0.544 61.725 62.300 -0.051 0.000 0.847 180 V CB 1.169 32.903 31.823 -0.148 0.000 0.990 180 V HN 0.678 nan 8.190 nan 0.000 0.444 181 L N 4.414 125.705 121.223 0.113 0.000 2.362 181 L HA 0.913 5.275 4.340 0.037 0.000 0.275 181 L C -0.200 176.806 176.870 0.227 0.000 0.998 181 L CA -0.498 54.438 54.840 0.160 0.000 0.820 181 L CB 1.898 44.027 42.059 0.117 0.000 1.270 181 L HN 0.755 nan 8.230 nan 0.000 0.415 182 A N 5.142 128.096 122.820 0.224 0.000 2.359 182 A HA 0.719 5.061 4.320 0.037 0.000 0.303 182 A C -1.715 175.914 177.584 0.076 0.000 1.066 182 A CA -0.451 51.667 52.037 0.135 0.000 0.730 182 A CB 1.730 20.732 19.000 0.002 0.000 1.211 182 A HN 0.535 nan 8.150 nan 0.000 0.439 183 L N 1.330 122.583 121.223 0.051 0.000 2.436 183 L HA 0.937 5.299 4.340 0.037 0.000 0.268 183 L C -0.887 175.913 176.870 -0.118 0.000 0.974 183 L CA -0.190 54.584 54.840 -0.111 0.000 0.826 183 L CB 2.132 44.036 42.059 -0.257 0.000 1.291 183 L HN 0.688 nan 8.230 nan 0.000 0.406 184 E N 2.585 122.703 120.200 -0.137 0.000 2.308 184 E HA 0.747 5.119 4.350 0.037 0.000 0.275 184 E C -1.810 174.751 176.600 -0.065 0.000 0.890 184 E CA -0.390 55.976 56.400 -0.057 0.000 0.754 184 E CB 2.404 32.060 29.700 -0.074 0.000 1.207 184 E HN 0.401 nan 8.360 nan 0.000 0.426 185 V N 3.670 123.613 119.914 0.049 0.000 2.439 185 V HA 0.224 4.366 4.120 0.037 0.000 0.277 185 V C 0.343 176.503 176.094 0.109 0.000 1.008 185 V CA -0.118 62.205 62.300 0.038 0.000 0.846 185 V CB 1.135 32.950 31.823 -0.012 0.000 1.031 185 V HN 0.819 nan 8.190 nan 0.000 0.441 186 S N 1.022 116.768 115.700 0.078 0.000 2.506 186 S HA -0.069 4.423 4.470 0.037 0.000 0.219 186 S C 1.875 176.547 174.600 0.120 0.000 1.031 186 S CA 0.636 58.892 58.200 0.094 0.000 0.911 186 S CB 0.215 63.422 63.200 0.011 0.000 0.812 186 S HN 0.771 nan 8.310 nan 0.000 0.497 187 T N 1.450 116.064 114.554 0.101 0.000 2.915 187 T HA -0.127 4.245 4.350 0.037 0.000 0.269 187 T C 1.917 176.651 174.700 0.057 0.000 1.071 187 T CA 1.750 63.903 62.100 0.089 0.000 1.132 187 T CB -1.485 67.427 68.868 0.074 0.000 0.878 187 T HN 0.589 nan 8.240 nan 0.000 0.479 188 T N -0.289 114.288 114.554 0.037 0.000 3.051 188 T HA 0.148 4.520 4.350 0.037 0.000 0.269 188 T C 1.516 176.241 174.700 0.042 0.000 1.127 188 T CA 0.519 62.622 62.100 0.006 0.000 1.107 188 T CB -0.611 68.251 68.868 -0.009 0.000 0.898 188 T HN 0.374 nan 8.240 nan 0.000 0.517 189 M N 0.727 120.378 119.600 0.084 0.000 2.453 189 M HA 0.316 4.818 4.480 0.037 0.000 0.239 189 M C 1.969 178.321 176.300 0.086 0.000 1.151 189 M CA -0.143 55.213 55.300 0.093 0.000 0.989 189 M CB 0.296 32.984 32.600 0.147 0.000 1.548 189 M HN 0.162 nan 8.290 nan 0.000 0.479 190 V N 0.629 120.589 119.914 0.076 0.000 2.332 190 V HA -0.271 3.871 4.120 0.037 0.000 0.248 190 V C 2.420 178.554 176.094 0.066 0.000 1.055 190 V CA 2.035 64.382 62.300 0.078 0.000 1.038 190 V CB -0.250 31.616 31.823 0.071 0.000 0.651 190 V HN 0.475 nan 8.190 nan 0.000 0.450 191 R N 0.086 120.606 120.500 0.034 0.000 2.066 191 R HA -0.100 4.262 4.340 0.037 0.000 0.232 191 R C 2.682 179.010 176.300 0.047 0.000 1.131 191 R CA 1.662 57.775 56.100 0.022 0.000 0.955 191 R CB -1.380 28.874 30.300 -0.077 0.000 0.851 191 R HN 0.657 nan 8.270 nan 0.000 0.432 192 S N 1.045 116.759 115.700 0.024 0.000 2.368 192 S HA -0.198 4.294 4.470 0.037 0.000 0.226 192 S C 1.763 176.382 174.600 0.032 0.000 1.044 192 S CA 1.512 59.722 58.200 0.018 0.000 1.062 192 S CB -0.047 63.153 63.200 -0.000 0.000 0.931 192 S HN 0.245 nan 8.310 nan 0.000 0.440 193 E N 0.880 121.112 120.200 0.054 0.000 2.110 193 E HA -0.036 4.336 4.350 0.037 0.000 0.193 193 E C 2.178 178.791 176.600 0.022 0.000 0.988 193 E CA 0.864 57.299 56.400 0.058 0.000 0.804 193 E CB -0.496 29.263 29.700 0.098 0.000 0.745 193 E HN 0.574 nan 8.360 nan 0.000 0.458 194 L N 0.639 121.881 121.223 0.031 0.000 2.131 194 L HA -0.172 4.190 4.340 0.037 0.000 0.210 194 L C 2.569 179.289 176.870 -0.250 0.000 1.092 194 L CA 1.127 55.944 54.840 -0.037 0.000 0.759 194 L CB -0.268 41.882 42.059 0.152 0.000 0.903 194 L HN 0.167 nan 8.230 nan 0.000 0.435 195 E N -0.271 119.901 120.200 -0.048 0.000 2.072 195 E HA -0.169 4.203 4.350 0.037 0.000 0.190 195 E C 2.212 178.766 176.600 -0.077 0.000 0.982 195 E CA 1.249 57.633 56.400 -0.025 0.000 0.803 195 E CB 0.181 29.939 29.700 0.097 0.000 0.755 195 E HN 0.329 nan 8.360 nan 0.000 0.453 196 S N 0.589 116.263 115.700 -0.043 0.000 2.382 196 S HA -0.107 4.385 4.470 0.037 0.000 0.228 196 S C 1.928 176.503 174.600 -0.042 0.000 1.027 196 S CA 0.944 59.129 58.200 -0.026 0.000 0.991 196 S CB -0.177 63.023 63.200 0.001 0.000 0.823 196 S HN 0.296 nan 8.310 nan 0.000 0.469 197 I N 1.346 121.876 120.570 -0.067 0.000 2.286 197 I HA -0.203 3.989 4.170 0.037 0.000 0.248 197 I C 2.340 178.397 176.117 -0.100 0.000 1.115 197 I CA 1.415 62.673 61.300 -0.069 0.000 1.392 197 I CB -0.316 37.643 38.000 -0.068 0.000 1.065 197 I HN 0.251 nan 8.210 nan 0.000 0.418 198 D N 0.824 121.109 120.400 -0.192 0.000 2.091 198 D HA -0.116 4.546 4.640 0.037 0.000 0.199 198 D C 2.173 178.437 176.300 -0.060 0.000 0.980 198 D CA 1.478 55.378 54.000 -0.166 0.000 0.831 198 D CB 0.075 40.683 40.800 -0.321 0.000 0.987 198 D HN 0.245 nan 8.370 nan 0.000 0.460 199 A N -0.516 122.277 122.820 -0.045 0.000 1.929 199 A HA 0.013 4.355 4.320 0.037 0.000 0.216 199 A C 2.000 179.582 177.584 -0.005 0.000 1.176 199 A CA 0.870 52.903 52.037 -0.006 0.000 0.628 199 A CB -0.413 18.590 19.000 0.004 0.000 0.816 199 A HN 0.312 nan 8.150 nan 0.000 0.444 200 L N -2.105 119.112 121.223 -0.010 0.000 2.298 200 L HA 0.092 4.454 4.340 0.037 0.000 0.209 200 L C 0.957 177.828 176.870 0.001 0.000 1.084 200 L CA 0.969 55.808 54.840 -0.001 0.000 0.816 200 L CB -0.138 41.923 42.059 0.003 0.000 0.967 200 L HN 0.404 nan 8.230 nan 0.000 0.460 201 Q N -0.483 119.313 119.800 -0.006 0.000 2.374 201 Q HA -0.225 4.137 4.340 0.037 0.000 0.218 201 Q C 0.027 176.030 176.000 0.005 0.000 0.691 201 Q CA 0.849 56.651 55.803 -0.002 0.000 1.340 201 Q CB -1.722 27.018 28.738 0.003 0.000 1.498 201 Q HN 0.558 nan 8.270 nan 0.000 0.739 202 E N -0.141 120.063 120.200 0.008 0.000 2.373 202 E HA 0.179 4.551 4.350 0.037 0.000 0.263 202 E C 1.552 178.161 176.600 0.016 0.000 1.073 202 E CA 0.536 56.947 56.400 0.017 0.000 0.894 202 E CB 0.702 30.416 29.700 0.025 0.000 1.008 202 E HN 0.345 nan 8.360 nan 0.000 0.420 203 T N 0.939 115.506 114.554 0.022 0.000 2.612 203 T HA -0.143 4.229 4.350 0.037 0.000 0.259 203 T C 0.367 175.082 174.700 0.026 0.000 1.065 203 T CA 0.333 62.446 62.100 0.020 0.000 1.167 203 T CB -0.102 68.781 68.868 0.024 0.000 0.863 203 T HN 0.580 nan 8.240 nan 0.000 0.407 204 R N 0.252 120.776 120.500 0.041 0.000 1.955 204 R HA -0.089 4.273 4.340 0.037 0.000 0.380 204 R C -0.181 176.153 176.300 0.057 0.000 1.164 204 R CA 0.335 56.470 56.100 0.058 0.000 0.888 204 R CB -1.427 28.907 30.300 0.057 0.000 2.758 204 R HN 0.618 nan 8.270 nan 0.000 0.488 205 I N 0.884 121.491 120.570 0.062 0.000 3.875 205 I HA 0.045 4.237 4.170 0.037 0.000 0.329 205 I C 2.126 178.274 176.117 0.053 0.000 1.295 205 I CA 0.667 61.990 61.300 0.038 0.000 1.129 205 I CB 0.470 38.485 38.000 0.025 0.000 1.008 205 I HN 0.775 nan 8.210 nan 0.000 0.413 206 G N 2.576 111.451 108.800 0.125 0.000 2.446 206 G HA2 -0.246 3.736 3.960 0.037 0.000 0.217 206 G HA3 -0.246 3.736 3.960 0.037 0.000 0.217 206 G C 1.612 176.655 174.900 0.237 0.000 1.168 206 G CA 1.109 46.354 45.100 0.242 0.000 0.771 206 G HN 0.566 nan 8.290 nan 0.000 0.551 207 I N -0.644 120.025 120.570 0.166 0.000 2.423 207 I HA 0.024 4.216 4.170 0.037 0.000 0.254 207 I C 2.694 178.855 176.117 0.073 0.000 1.151 207 I CA 1.364 62.745 61.300 0.134 0.000 1.421 207 I CB -0.357 37.699 38.000 0.094 0.000 1.079 207 I HN 0.135 nan 8.210 nan 0.000 0.431 208 A N 1.071 123.905 122.820 0.023 0.000 2.167 208 A HA 0.228 4.570 4.320 0.037 0.000 0.214 208 A C 2.177 179.715 177.584 -0.076 0.000 1.151 208 A CA 0.924 52.942 52.037 -0.031 0.000 0.735 208 A CB -0.335 18.634 19.000 -0.051 0.000 0.802 208 A HN 0.565 nan 8.150 nan 0.000 0.467 209 L N -3.000 118.154 121.223 -0.116 0.000 2.653 209 L HA 0.345 4.707 4.340 0.037 0.000 0.230 209 L C -0.087 176.617 176.870 -0.277 0.000 1.055 209 L CA -0.304 54.379 54.840 -0.261 0.000 0.880 209 L CB -0.003 41.782 42.059 -0.457 0.000 1.195 209 L HN 0.179 nan 8.230 nan 0.000 0.492 210 F N 1.234 121.194 119.950 0.017 0.000 2.389 210 F HA 0.403 4.952 4.527 0.037 0.000 0.337 210 F C 0.858 176.674 175.800 0.027 0.000 1.112 210 F CA -0.467 57.543 58.000 0.017 0.000 1.192 210 F CB 1.386 40.391 39.000 0.009 0.000 1.185 210 F HN -0.046 nan 8.300 nan 0.000 0.552 211 S N -0.032 115.829 115.700 0.269 0.000 2.705 211 S HA 0.620 5.112 4.470 0.037 0.000 0.280 211 S C -1.846 172.850 174.600 0.160 0.000 1.174 211 S CA -1.190 57.119 58.200 0.181 0.000 0.823 211 S CB 2.079 65.373 63.200 0.157 0.000 1.162 211 S HN 0.352 nan 8.310 nan 0.000 0.487 212 D N 0.116 120.600 120.400 0.140 0.000 2.198 212 D HA 0.743 5.405 4.640 0.037 0.000 0.247 212 D C -0.542 175.786 176.300 0.047 0.000 1.010 212 D CA -0.091 53.948 54.000 0.065 0.000 0.880 212 D CB 1.536 42.358 40.800 0.037 0.000 1.209 212 D HN 0.827 nan 8.370 nan 0.000 0.451 213 C N 1.012 120.242 119.300 -0.117 0.000 3.224 213 C HA 0.739 5.221 4.460 0.037 0.000 0.348 213 C C -1.803 173.011 174.990 -0.293 0.000 1.242 213 C CA -0.364 58.447 59.018 -0.346 0.000 1.180 213 C CB 0.684 28.020 27.740 -0.674 0.000 1.458 213 C HN 0.751 nan 8.230 nan 0.000 0.485 214 A N 2.487 125.117 122.820 -0.316 0.000 2.414 214 A HA 0.995 5.338 4.320 0.037 0.000 0.306 214 A C -0.479 177.008 177.584 -0.161 0.000 1.054 214 A CA 0.347 52.271 52.037 -0.189 0.000 0.724 214 A CB 1.663 20.583 19.000 -0.133 0.000 1.267 214 A HN 2.275 nan 8.150 nan 0.000 0.418 215 S N 0.003 115.680 115.700 -0.039 0.000 2.556 215 S HA 0.926 5.418 4.470 0.037 0.000 0.271 215 S C -0.660 174.048 174.600 0.179 0.000 1.135 215 S CA -0.111 58.123 58.200 0.056 0.000 0.858 215 S CB 1.659 64.915 63.200 0.094 0.000 1.114 215 S HN 2.407 nan 8.310 nan 0.000 0.468 216 A N 0.850 123.726 122.820 0.093 0.000 2.549 216 A HA 0.889 5.231 4.320 0.037 0.000 0.297 216 A C -0.640 176.822 177.584 -0.204 0.000 1.061 216 A CA -0.436 51.590 52.037 -0.020 0.000 0.690 216 A CB 1.440 20.435 19.000 -0.009 0.000 1.287 216 A HN 2.227 nan 8.150 nan 0.000 0.402 217 V N -0.223 119.455 119.914 -0.394 0.000 2.876 217 V HA 0.810 4.952 4.120 0.037 0.000 0.312 217 V C -1.120 174.825 176.094 -0.248 0.000 1.085 217 V CA -0.985 61.089 62.300 -0.376 0.000 0.945 217 V CB 1.739 33.188 31.823 -0.624 0.000 1.017 217 V HN 0.696 nan 8.190 nan 0.000 0.428 218 I N 4.543 125.019 120.570 -0.157 0.000 2.331 218 I HA 0.491 4.683 4.170 0.037 0.000 0.292 218 I C -0.273 175.781 176.117 -0.105 0.000 0.998 218 I CA -0.542 60.692 61.300 -0.109 0.000 1.267 218 I CB 1.167 39.127 38.000 -0.066 0.000 1.386 218 I HN 0.654 nan 8.210 nan 0.000 0.476 219 L N 6.021 127.182 121.223 -0.103 0.000 2.296 219 L HA 0.458 4.820 4.340 0.037 0.000 0.286 219 L C 0.075 176.912 176.870 -0.055 0.000 1.023 219 L CA 0.232 55.021 54.840 -0.085 0.000 0.812 219 L CB 1.504 43.494 42.059 -0.115 0.000 1.223 219 L HN 0.635 nan 8.230 nan 0.000 0.421 220 S N 2.685 118.368 115.700 -0.030 0.000 2.501 220 S HA 0.377 4.869 4.470 0.037 0.000 0.301 220 S C 0.681 175.284 174.600 0.004 0.000 1.096 220 S CA -0.696 57.499 58.200 -0.009 0.000 1.063 220 S CB 0.751 63.950 63.200 -0.002 0.000 1.042 220 S HN 0.773 nan 8.310 nan 0.000 0.494 221 N N 3.165 121.875 118.700 0.016 0.000 2.383 221 N HA 0.145 4.907 4.740 0.037 0.000 0.192 221 N C 1.201 176.733 175.510 0.037 0.000 1.141 221 N CA 0.847 53.917 53.050 0.032 0.000 0.851 221 N CB -0.290 38.225 38.487 0.047 0.000 0.976 221 N HN 1.025 nan 8.380 nan 0.000 0.465 222 G N 0.470 109.287 108.800 0.029 0.000 2.212 222 G HA2 -0.296 3.686 3.960 0.037 0.000 0.266 222 G HA3 -0.296 3.686 3.960 0.037 0.000 0.266 222 G C 0.019 174.935 174.900 0.026 0.000 0.978 222 G CA 0.354 45.468 45.100 0.025 0.000 0.632 222 G HN 0.437 nan 8.290 nan 0.000 0.537 223 I N 1.594 122.185 120.570 0.034 0.000 2.517 223 I HA 0.372 4.564 4.170 0.037 0.000 0.285 223 I C 1.686 177.819 176.117 0.028 0.000 1.106 223 I CA 1.134 62.453 61.300 0.032 0.000 1.402 223 I CB 0.524 38.549 38.000 0.042 0.000 1.399 223 I HN 0.787 nan 8.210 nan 0.000 0.535 224 G N 4.457 113.268 108.800 0.019 0.000 2.273 224 G HA2 -0.223 3.759 3.960 0.037 0.000 0.280 224 G HA3 -0.223 3.759 3.960 0.037 0.000 0.280 224 G C 0.187 175.094 174.900 0.012 0.000 1.047 224 G CA -0.267 44.842 45.100 0.014 0.000 0.869 224 G HN 0.657 nan 8.290 nan 0.000 0.502 225 E N 0.078 120.285 120.200 0.011 0.000 2.373 225 E HA 0.508 4.880 4.350 0.037 0.000 0.267 225 E C 1.119 177.721 176.600 0.003 0.000 1.032 225 E CA 0.419 56.824 56.400 0.007 0.000 0.889 225 E CB 1.001 30.706 29.700 0.007 0.000 0.984 225 E HN 0.844 nan 8.360 nan 0.000 0.425 226 A N 5.935 128.755 122.820 0.000 0.000 2.587 226 A HA 0.077 4.419 4.320 0.037 0.000 0.235 226 A C -1.889 175.693 177.584 -0.004 0.000 1.044 226 A CA -0.756 51.280 52.037 -0.002 0.000 0.754 226 A CB -0.640 18.357 19.000 -0.005 0.000 0.968 226 A HN 0.335 nan 8.150 nan 0.000 0.509 227 P HA 0.132 nan 4.420 nan 0.000 0.266 227 P C 1.089 178.385 177.300 -0.007 0.000 1.186 227 P CA 1.481 64.578 63.100 -0.004 0.000 0.767 227 P CB 0.464 32.161 31.700 -0.004 0.000 0.820 228 G N 2.137 110.933 108.800 -0.007 0.000 2.284 228 G HA2 -0.341 3.641 3.960 0.037 0.000 0.247 228 G HA3 -0.341 3.641 3.960 0.037 0.000 0.247 228 G C 0.278 175.172 174.900 -0.010 0.000 1.012 228 G CA 0.358 45.452 45.100 -0.009 0.000 0.618 228 G HN 0.598 nan 8.290 nan 0.000 0.521 229 K N 0.109 120.504 120.400 -0.008 0.000 3.777 229 K HA -0.148 4.194 4.320 0.037 0.000 0.276 229 K C -2.439 174.152 176.600 -0.014 0.000 0.877 229 K CA 1.119 57.401 56.287 -0.008 0.000 0.724 229 K CB -0.794 31.704 32.500 -0.003 0.000 1.589 229 K HN 0.608 nan 8.250 nan 0.000 0.444 230 P HA 0.418 nan 4.420 nan 0.000 0.297 230 P C -1.002 176.277 177.300 -0.033 0.000 1.342 230 P CA -0.535 62.548 63.100 -0.029 0.000 0.801 230 P CB 1.961 33.643 31.700 -0.029 0.000 0.920 231 A N 2.778 125.573 122.820 -0.042 0.000 2.386 231 A HA 0.651 4.993 4.320 0.037 0.000 0.308 231 A C 0.661 178.191 177.584 -0.090 0.000 1.128 231 A CA -0.602 51.408 52.037 -0.045 0.000 0.789 231 A CB 0.645 19.632 19.000 -0.022 0.000 1.325 231 A HN 0.309 nan 8.150 nan 0.000 0.437 232 I N -0.801 119.703 120.570 -0.110 0.000 2.499 232 I HA 0.106 4.298 4.170 0.037 0.000 0.243 232 I C -0.093 175.776 176.117 -0.413 0.000 1.085 232 I CA 1.041 62.178 61.300 -0.272 0.000 1.422 232 I CB -0.473 37.365 38.000 -0.270 0.000 1.165 232 I HN 0.566 nan 8.210 nan 0.000 0.440 233 Y N 0.655 120.937 120.300 -0.030 0.000 2.429 233 Y HA 0.426 4.992 4.550 0.028 0.000 0.342 233 Y C -0.146 175.743 175.900 -0.018 0.000 1.004 233 Y CA -1.222 56.862 58.100 -0.027 0.000 1.075 233 Y CB 0.962 39.416 38.460 -0.009 0.000 1.214 233 Y HN -0.041 nan 8.280 nan 0.000 0.455 234 D N 2.060 122.543 120.400 0.140 0.000 2.225 234 D HA 0.255 4.917 4.640 0.037 0.000 0.249 234 D C -1.188 175.193 176.300 0.135 0.000 1.052 234 D CA -0.448 53.615 54.000 0.104 0.000 0.909 234 D CB 2.481 43.320 40.800 0.065 0.000 1.186 234 D HN 0.280 nan 8.370 nan 0.000 0.431 235 L N 3.079 124.384 121.223 0.135 0.000 2.277 235 L HA 0.214 4.576 4.340 0.037 0.000 0.284 235 L C 0.230 177.216 176.870 0.192 0.000 1.028 235 L CA -0.080 54.868 54.840 0.179 0.000 0.835 235 L CB 0.660 42.838 42.059 0.198 0.000 1.215 235 L HN 0.414 nan 8.230 nan 0.000 0.425 236 L N 4.060 125.365 121.223 0.137 0.000 2.298 236 L HA 0.510 4.872 4.340 0.037 0.000 0.209 236 L C 1.028 177.842 176.870 -0.092 0.000 1.084 236 L CA 0.526 55.394 54.840 0.047 0.000 0.816 236 L CB -0.202 41.895 42.059 0.065 0.000 0.967 236 L HN 0.760 nan 8.230 nan 0.000 0.460 237 G N -1.098 107.650 108.800 -0.087 0.000 2.547 237 G HA2 0.425 4.407 3.960 0.037 0.000 0.291 237 G HA3 0.425 4.407 3.960 0.037 0.000 0.291 237 G C -2.593 172.254 174.900 -0.088 0.000 1.471 237 G CA -0.546 44.324 45.100 -0.384 0.000 0.798 237 G HN 0.102 nan 8.290 nan 0.000 0.504 238 W N -0.465 120.810 121.300 -0.042 0.000 3.167 238 W HA 0.866 5.546 4.660 0.034 0.000 0.324 238 W C -1.052 175.444 176.519 -0.038 0.000 1.230 238 W CA -1.182 56.139 57.345 -0.040 0.000 1.184 238 W CB 1.729 31.174 29.460 -0.026 0.000 1.414 238 W HN 0.514 nan 8.180 nan 0.000 0.551 239 E N 1.958 122.269 120.200 0.185 0.000 2.275 239 E HA 0.323 4.695 4.350 0.037 0.000 0.270 239 E C -1.480 175.202 176.600 0.135 0.000 0.882 239 E CA -0.744 55.722 56.400 0.111 0.000 0.758 239 E CB 2.270 31.982 29.700 0.021 0.000 1.195 239 E HN 0.706 nan 8.360 nan 0.000 0.419 240 N N 1.861 120.636 118.700 0.126 0.000 2.242 240 N HA 0.635 5.397 4.740 0.037 0.000 0.292 240 N C -0.931 174.620 175.510 0.067 0.000 1.125 240 N CA -0.838 52.269 53.050 0.094 0.000 0.783 240 N CB 2.676 41.218 38.487 0.092 0.000 1.558 240 N HN 0.274 nan 8.380 nan 0.000 0.472 241 R N 1.442 121.974 120.500 0.054 0.000 2.692 241 R HA 0.494 4.856 4.340 0.037 0.000 0.269 241 R C -2.191 174.129 176.300 0.034 0.000 1.030 241 R CA -0.735 55.389 56.100 0.040 0.000 0.882 241 R CB 1.897 32.218 30.300 0.035 0.000 1.250 241 R HN 0.448 nan 8.270 nan 0.000 0.465 242 V N 4.412 124.341 119.914 0.025 0.000 2.409 242 V HA 0.427 4.569 4.120 0.037 0.000 0.291 242 V C 0.306 176.406 176.094 0.010 0.000 1.020 242 V CA -0.730 61.582 62.300 0.020 0.000 0.848 242 V CB 1.681 33.516 31.823 0.021 0.000 0.990 242 V HN 0.598 nan 8.190 nan 0.000 0.430 243 I N 7.812 128.381 120.570 -0.001 0.000 2.436 243 I HA 0.201 4.393 4.170 0.037 0.000 0.289 243 I C -2.009 174.104 176.117 -0.007 0.000 1.083 243 I CA -1.380 59.912 61.300 -0.013 0.000 1.372 243 I CB 1.066 39.042 38.000 -0.040 0.000 1.408 243 I HN 0.415 nan 8.210 nan 0.000 0.516 244 P HA 0.035 nan 4.420 nan 0.000 0.269 244 P C -0.446 176.865 177.300 0.018 0.000 1.209 244 P CA 0.051 63.158 63.100 0.013 0.000 0.776 244 P CB 0.327 32.035 31.700 0.014 0.000 0.876 245 D N -0.073 120.350 120.400 0.038 0.000 2.737 245 D HA -0.143 4.519 4.640 0.037 0.000 0.233 245 D C 0.036 176.371 176.300 0.059 0.000 1.155 245 D CA 1.593 55.639 54.000 0.077 0.000 0.667 245 D CB -1.822 39.029 40.800 0.086 0.000 1.060 245 D HN 0.486 nan 8.370 nan 0.000 0.427 246 S N -2.262 113.426 115.700 -0.019 0.000 2.754 246 S HA 0.283 4.775 4.470 0.037 0.000 0.247 246 S C 1.199 175.701 174.600 -0.164 0.000 1.031 246 S CA -0.544 57.564 58.200 -0.152 0.000 1.014 246 S CB 0.701 63.831 63.200 -0.116 0.000 0.918 246 S HN 0.059 nan 8.310 nan 0.000 0.519 247 E N 2.352 122.521 120.200 -0.050 0.000 2.072 247 E HA -0.156 4.216 4.350 0.037 0.000 0.191 247 E C 1.885 178.484 176.600 -0.002 0.000 0.985 247 E CA 1.643 58.048 56.400 0.008 0.000 0.801 247 E CB -0.428 29.318 29.700 0.077 0.000 0.750 247 E HN 0.885 nan 8.360 nan 0.000 0.452 248 H N -0.108 118.986 119.070 0.041 0.000 2.555 248 H HA 0.111 4.689 4.556 0.037 0.000 0.269 248 H C 0.566 175.923 175.328 0.050 0.000 0.988 248 H CA 0.881 56.956 56.048 0.044 0.000 1.178 248 H CB 0.117 29.899 29.762 0.035 0.000 1.373 248 H HN 0.159 nan 8.280 nan 0.000 0.588 249 D N 0.937 121.093 120.400 -0.407 0.000 2.162 249 D HA 0.077 4.739 4.640 0.037 0.000 0.203 249 D C 0.569 176.851 176.300 -0.029 0.000 0.967 249 D CA 0.492 54.370 54.000 -0.203 0.000 0.840 249 D CB 0.970 41.617 40.800 -0.254 0.000 0.972 249 D HN 0.273 nan 8.370 nan 0.000 0.482 250 L N -0.307 120.913 121.223 -0.005 0.000 2.464 250 L HA 0.567 4.929 4.340 0.037 0.000 0.266 250 L C -0.792 176.126 176.870 0.080 0.000 0.965 250 L CA -0.312 54.568 54.840 0.066 0.000 0.833 250 L CB 2.225 44.341 42.059 0.095 0.000 1.296 250 L HN 0.047 nan 8.230 nan 0.000 0.405 251 G N 2.515 111.386 108.800 0.118 0.000 2.356 251 G HA2 0.331 4.313 3.960 0.037 0.000 0.294 251 G HA3 0.331 4.313 3.960 0.037 0.000 0.294 251 G C -2.300 172.769 174.900 0.281 0.000 1.423 251 G CA -0.515 44.675 45.100 0.150 0.000 0.806 251 G HN 0.401 nan 8.290 nan 0.000 0.527 252 F N 1.601 121.568 119.950 0.028 0.000 2.810 252 F HA 0.303 4.853 4.527 0.038 0.000 0.373 252 F C -0.738 175.172 175.800 0.184 0.000 1.174 252 F CA -0.890 57.142 58.000 0.054 0.000 1.141 252 F CB 1.266 40.204 39.000 -0.104 0.000 1.420 252 F HN 0.259 nan 8.300 nan 0.000 0.518 253 D N 3.233 123.731 120.400 0.162 0.000 2.350 253 D HA 0.119 4.781 4.640 0.037 0.000 0.249 253 D C -0.123 176.200 176.300 0.039 0.000 1.119 253 D CA 0.218 54.284 54.000 0.111 0.000 0.886 253 D CB 2.509 43.340 40.800 0.051 0.000 1.195 253 D HN 0.176 nan 8.370 nan 0.000 0.437 254 V N 1.797 121.717 119.914 0.011 0.000 2.811 254 V HA 0.151 4.293 4.120 0.037 0.000 0.302 254 V C -0.139 175.732 176.094 -0.372 0.000 1.063 254 V CA 0.546 62.623 62.300 -0.370 0.000 1.088 254 V CB 1.452 33.159 31.823 -0.194 0.000 0.982 254 V HN 0.643 nan 8.190 nan 0.000 0.485 255 D N 3.979 124.049 120.400 -0.550 0.000 2.654 255 D HA 0.502 5.164 4.640 0.037 0.000 0.231 255 D C -2.241 173.834 176.300 -0.375 0.000 1.239 255 D CA -0.895 52.889 54.000 -0.360 0.000 0.790 255 D CB 2.276 42.903 40.800 -0.289 0.000 1.480 255 D HN 0.249 nan 8.370 nan 0.000 0.442 256 P HA -0.057 nan 4.420 nan 0.000 0.226 256 P C 0.773 177.947 177.300 -0.210 0.000 1.146 256 P CA 1.067 64.042 63.100 -0.208 0.000 0.773 256 P CB 0.089 31.708 31.700 -0.135 0.000 0.772 257 M N -1.887 117.579 119.600 -0.223 0.000 2.475 257 M HA 0.301 4.803 4.480 0.037 0.000 0.283 257 M C 0.995 177.161 176.300 -0.222 0.000 1.165 257 M CA 0.230 55.425 55.300 -0.175 0.000 0.976 257 M CB 0.752 33.285 32.600 -0.112 0.000 1.428 257 M HN 0.037 nan 8.290 nan 0.000 0.495 258 G N 0.750 109.291 108.800 -0.431 0.000 2.893 258 G HA2 -0.158 3.824 3.960 0.037 0.000 0.222 258 G HA3 -0.158 3.824 3.960 0.037 0.000 0.222 258 G C -1.530 172.818 174.900 -0.920 0.000 1.345 258 G CA -0.779 43.957 45.100 -0.607 0.000 1.129 258 G HN 0.376 nan 8.290 nan 0.000 0.560 259 W N 1.230 122.253 121.300 -0.460 0.000 2.957 259 W HA 0.599 5.282 4.660 0.038 0.000 0.336 259 W C -0.501 175.586 176.519 -0.720 0.000 1.087 259 W CA -0.860 55.999 57.345 -0.810 0.000 1.235 259 W CB 2.089 30.544 29.460 -1.675 0.000 1.399 259 W HN 0.222 nan 8.180 nan 0.000 0.480 260 K N 2.762 123.016 120.400 -0.244 0.000 2.211 260 K HA 0.313 4.655 4.320 0.037 0.000 0.275 260 K C -0.002 176.672 176.600 0.123 0.000 1.024 260 K CA -0.564 55.697 56.287 -0.043 0.000 0.887 260 K CB 2.076 34.563 32.500 -0.022 0.000 1.084 260 K HN 0.415 nan 8.250 nan 0.000 0.463 261 V N 0.780 120.861 119.914 0.278 0.000 2.637 261 V HA 0.309 4.451 4.120 0.037 0.000 0.296 261 V C -0.024 176.218 176.094 0.247 0.000 1.046 261 V CA -0.531 62.008 62.300 0.400 0.000 1.066 261 V CB 1.161 33.219 31.823 0.391 0.000 0.968 261 V HN 0.329 nan 8.190 nan 0.000 0.483 262 V N 6.666 126.720 119.914 0.233 0.000 2.444 262 V HA 0.678 4.820 4.120 0.037 0.000 0.294 262 V C -0.408 175.774 176.094 0.146 0.000 1.022 262 V CA -0.385 62.013 62.300 0.163 0.000 0.850 262 V CB 1.216 33.126 31.823 0.145 0.000 0.992 262 V HN 1.054 nan 8.190 nan 0.000 0.426 263 L N 5.188 126.485 121.223 0.124 0.000 2.516 263 L HA 0.798 5.161 4.340 0.037 0.000 0.267 263 L C -0.176 176.744 176.870 0.083 0.000 0.957 263 L CA 0.112 55.016 54.840 0.106 0.000 0.860 263 L CB 2.253 44.384 42.059 0.120 0.000 1.265 263 L HN 0.705 nan 8.230 nan 0.000 0.403 264 S N 3.899 119.637 115.700 0.062 0.000 2.722 264 S HA 0.745 5.237 4.470 0.037 0.000 0.292 264 S C -1.990 172.635 174.600 0.042 0.000 1.135 264 S CA -1.053 57.180 58.200 0.055 0.000 1.003 264 S CB 1.370 64.601 63.200 0.052 0.000 1.067 264 S HN 0.639 nan 8.310 nan 0.000 0.546 265 P HA 0.013 nan 4.420 nan 0.000 0.222 265 P C 1.070 178.377 177.300 0.011 0.000 1.147 265 P CA 0.881 63.998 63.100 0.028 0.000 0.790 265 P CB 0.027 31.745 31.700 0.029 0.000 0.780 266 R N -0.810 119.693 120.500 0.004 0.000 2.189 266 R HA 0.003 4.365 4.340 0.037 0.000 0.218 266 R C 1.975 178.244 176.300 -0.051 0.000 1.074 266 R CA 0.620 56.707 56.100 -0.021 0.000 0.991 266 R CB -1.035 29.251 30.300 -0.023 0.000 0.883 266 R HN 0.128 nan 8.270 nan 0.000 0.457 267 V N 2.577 122.467 119.914 -0.039 0.000 2.282 267 V HA -0.207 3.935 4.120 0.037 0.000 0.249 267 V C -0.622 175.400 176.094 -0.119 0.000 1.057 267 V CA 2.142 64.403 62.300 -0.064 0.000 1.032 267 V CB -1.133 30.710 31.823 0.034 0.000 0.645 267 V HN 0.271 nan 8.190 nan 0.000 0.447 268 P HA -0.083 nan 4.420 nan 0.000 0.217 268 P C 1.842 179.072 177.300 -0.117 0.000 1.150 268 P CA 1.428 64.483 63.100 -0.076 0.000 0.832 268 P CB -0.089 31.593 31.700 -0.029 0.000 0.787 269 V N 0.747 120.605 119.914 -0.093 0.000 2.270 269 V HA -0.220 3.922 4.120 0.037 0.000 0.245 269 V C 2.852 178.874 176.094 -0.120 0.000 1.043 269 V CA 1.618 63.865 62.300 -0.088 0.000 1.014 269 V CB -1.488 30.300 31.823 -0.059 0.000 0.645 269 V HN -0.021 nan 8.190 nan 0.000 0.447 270 L N 0.366 121.505 121.223 -0.141 0.000 2.079 270 L HA -0.183 4.179 4.340 0.037 0.000 0.210 270 L C 2.713 179.430 176.870 -0.255 0.000 1.081 270 L CA 1.570 56.309 54.840 -0.168 0.000 0.752 270 L CB -0.852 41.107 42.059 -0.167 0.000 0.896 270 L HN 0.374 nan 8.230 nan 0.000 0.433 271 A N -0.058 122.534 122.820 -0.381 0.000 1.898 271 A HA -0.211 4.131 4.320 0.037 0.000 0.216 271 A C 2.436 179.850 177.584 -0.283 0.000 1.181 271 A CA 1.716 53.410 52.037 -0.571 0.000 0.620 271 A CB -0.349 18.119 19.000 -0.887 0.000 0.819 271 A HN 0.303 nan 8.150 nan 0.000 0.442 272 K N -0.351 119.936 120.400 -0.189 0.000 2.025 272 K HA -0.024 4.318 4.320 0.037 0.000 0.207 272 K C 2.131 178.670 176.600 -0.102 0.000 1.049 272 K CA 1.078 57.291 56.287 -0.124 0.000 0.933 272 K CB -0.315 32.122 32.500 -0.104 0.000 0.714 272 K HN 0.338 nan 8.250 nan 0.000 0.438 273 A N 0.938 123.699 122.820 -0.099 0.000 2.076 273 A HA -0.161 4.181 4.320 0.037 0.000 0.220 273 A C 2.007 179.558 177.584 -0.055 0.000 1.160 273 A CA 2.136 54.130 52.037 -0.070 0.000 0.653 273 A CB -0.612 18.349 19.000 -0.064 0.000 0.801 273 A HN 0.563 nan 8.150 nan 0.000 0.455 274 S N -0.285 115.373 115.700 -0.070 0.000 2.436 274 S HA 0.019 4.511 4.470 0.037 0.000 0.228 274 S C 1.792 176.399 174.600 0.011 0.000 1.014 274 S CA 0.951 59.129 58.200 -0.037 0.000 0.950 274 S CB -0.623 62.539 63.200 -0.062 0.000 0.784 274 S HN 0.472 nan 8.310 nan 0.000 0.504 275 L N 0.586 121.814 121.223 0.008 0.000 2.042 275 L HA -0.143 4.219 4.340 0.037 0.000 0.210 275 L C 3.126 180.063 176.870 0.111 0.000 1.076 275 L CA 1.779 56.657 54.840 0.062 0.000 0.749 275 L CB -0.614 41.440 42.059 -0.008 0.000 0.893 275 L HN 0.375 nan 8.230 nan 0.000 0.432 276 Q N -0.166 119.669 119.800 0.059 0.000 2.049 276 Q HA -0.106 4.256 4.340 0.037 0.000 0.198 276 Q C -0.583 175.504 176.000 0.146 0.000 0.971 276 Q CA 1.605 57.466 55.803 0.096 0.000 0.833 276 Q CB -0.748 28.012 28.738 0.036 0.000 0.896 276 Q HN 0.300 nan 8.270 nan 0.000 0.434 277 P HA -0.082 nan 4.420 nan 0.000 0.217 277 P C 0.790 178.136 177.300 0.077 0.000 1.151 277 P CA 1.416 64.559 63.100 0.071 0.000 0.828 277 P CB -0.046 31.677 31.700 0.038 0.000 0.788 278 T N -0.887 113.724 114.554 0.094 0.000 2.777 278 T HA -0.175 4.197 4.350 0.037 0.000 0.266 278 T C 1.757 176.520 174.700 0.106 0.000 1.040 278 T CA 1.138 63.290 62.100 0.088 0.000 1.141 278 T CB -1.166 67.761 68.868 0.098 0.000 0.868 278 T HN 0.087 nan 8.240 nan 0.000 0.444 279 Y N 2.327 122.656 120.300 0.047 0.000 2.097 279 Y HA -0.127 4.444 4.550 0.035 0.000 0.282 279 Y C 2.600 178.497 175.900 -0.005 0.000 1.152 279 Y CA 1.319 59.441 58.100 0.036 0.000 1.136 279 Y CB -0.724 37.814 38.460 0.130 0.000 0.975 279 Y HN 0.172 nan 8.280 nan 0.000 0.498 280 A N 0.377 123.221 122.820 0.041 0.000 1.917 280 A HA -0.248 4.094 4.320 0.037 0.000 0.219 280 A C 1.840 179.347 177.584 -0.129 0.000 1.182 280 A CA 2.212 54.207 52.037 -0.070 0.000 0.633 280 A CB -0.905 18.132 19.000 0.061 0.000 0.819 280 A HN 0.638 nan 8.150 nan 0.000 0.448 281 D N -0.682 119.670 120.400 -0.079 0.000 2.183 281 D HA -0.077 4.585 4.640 0.037 0.000 0.203 281 D C 1.790 178.009 176.300 -0.135 0.000 0.969 281 D CA 0.935 54.885 54.000 -0.084 0.000 0.842 281 D CB -0.361 40.415 40.800 -0.041 0.000 0.957 281 D HN 0.369 nan 8.370 nan 0.000 0.484 282 L N 0.365 121.482 121.223 -0.175 0.000 2.017 282 L HA -0.118 4.244 4.340 0.037 0.000 0.208 282 L C 1.918 178.625 176.870 -0.271 0.000 1.073 282 L CA 1.509 56.218 54.840 -0.219 0.000 0.745 282 L CB -0.636 41.282 42.059 -0.234 0.000 0.894 282 L HN -0.064 nan 8.230 nan 0.000 0.432 283 L N -1.057 119.947 121.223 -0.366 0.000 2.217 283 L HA -0.050 4.312 4.340 0.037 0.000 0.211 283 L C 2.549 179.306 176.870 -0.188 0.000 1.107 283 L CA 1.238 55.897 54.840 -0.302 0.000 0.783 283 L CB -0.803 41.024 42.059 -0.386 0.000 0.919 283 L HN 0.182 nan 8.230 nan 0.000 0.442 284 S N -0.692 114.910 115.700 -0.163 0.000 2.383 284 S HA -0.153 4.339 4.470 0.037 0.000 0.229 284 S C 1.723 176.260 174.600 -0.105 0.000 1.030 284 S CA 1.508 59.643 58.200 -0.108 0.000 1.002 284 S CB -0.253 62.896 63.200 -0.085 0.000 0.829 284 S HN 0.623 nan 8.310 nan 0.000 0.467 285 S N -0.085 115.537 115.700 -0.131 0.000 2.618 285 S HA 0.421 4.913 4.470 0.037 0.000 0.242 285 S C 0.476 174.988 174.600 -0.146 0.000 0.972 285 S CA -0.327 57.792 58.200 -0.135 0.000 1.004 285 S CB -0.078 63.027 63.200 -0.159 0.000 0.778 285 S HN 0.390 nan 8.310 nan 0.000 0.459 286 L N -0.013 121.132 121.223 -0.130 0.000 3.521 286 L HA 0.314 4.676 4.340 0.037 0.000 0.323 286 L C -0.161 176.653 176.870 -0.094 0.000 1.268 286 L CA -0.212 54.554 54.840 -0.123 0.000 1.064 286 L CB 0.487 42.460 42.059 -0.144 0.000 1.455 286 L HN 0.215 nan 8.230 nan 0.000 0.622 287 Q N 0.619 120.373 119.800 -0.077 0.000 2.417 287 Q HA 0.074 4.436 4.340 0.037 0.000 0.241 287 Q C 0.452 176.425 176.000 -0.045 0.000 1.008 287 Q CA 0.683 56.454 55.803 -0.055 0.000 0.901 287 Q CB 0.899 29.612 28.738 -0.042 0.000 1.259 287 Q HN 0.199 nan 8.270 nan 0.000 0.489 288 D N 0.068 120.448 120.400 -0.033 0.000 2.304 288 D HA -0.252 4.410 4.640 0.037 0.000 0.162 288 D C 0.964 177.249 176.300 -0.025 0.000 1.458 288 D CA 2.001 55.987 54.000 -0.023 0.000 1.334 288 D CB -0.754 40.034 40.800 -0.020 0.000 1.250 288 D HN 0.663 nan 8.370 nan 0.000 0.458 289 Q N -0.154 119.622 119.800 -0.040 0.000 2.230 289 Q HA 0.055 4.417 4.340 0.037 0.000 0.202 289 Q C 0.353 176.321 176.000 -0.054 0.000 0.963 289 Q CA 0.845 56.626 55.803 -0.037 0.000 0.866 289 Q CB 0.197 28.907 28.738 -0.048 0.000 0.931 289 Q HN 0.538 nan 8.270 nan 0.000 0.452 290 L N -1.401 119.761 121.223 -0.103 0.000 2.354 290 L HA 0.678 5.040 4.340 0.037 0.000 0.269 290 L C -2.480 174.343 176.870 -0.078 0.000 1.005 290 L CA -2.616 52.107 54.840 -0.195 0.000 0.819 290 L CB 0.299 42.082 42.059 -0.460 0.000 1.311 290 L HN -0.200 nan 8.230 nan 0.000 0.423 291 P HA 0.124 nan 4.420 nan 0.000 0.270 291 P C 0.487 177.823 177.300 0.060 0.000 1.223 291 P CA -0.242 62.901 63.100 0.071 0.000 0.785 291 P CB 0.860 32.665 31.700 0.176 0.000 0.923 292 S N -0.338 115.382 115.700 0.034 0.000 2.469 292 S HA -0.136 4.356 4.470 0.037 0.000 0.238 292 S C 1.608 176.190 174.600 -0.030 0.000 0.998 292 S CA 1.059 59.265 58.200 0.009 0.000 0.957 292 S CB -1.248 61.955 63.200 0.005 0.000 0.764 292 S HN 0.599 nan 8.310 nan 0.000 0.514 293 S N -0.343 115.317 115.700 -0.067 0.000 2.607 293 S HA 0.127 4.619 4.470 0.037 0.000 0.224 293 S C -0.162 174.089 174.600 -0.582 0.000 0.969 293 S CA -0.355 57.686 58.200 -0.264 0.000 0.927 293 S CB -0.694 62.334 63.200 -0.287 0.000 0.772 293 S HN 0.618 nan 8.310 nan 0.000 0.533 294 Y N 1.219 121.415 120.300 -0.173 0.000 2.748 294 Y HA 0.474 5.042 4.550 0.031 0.000 0.359 294 Y C 0.994 176.822 175.900 -0.120 0.000 1.030 294 Y CA -0.681 57.184 58.100 -0.391 0.000 1.169 294 Y CB 0.885 38.993 38.460 -0.587 0.000 1.127 294 Y HN 0.168 nan 8.280 nan 0.000 0.644 295 Q N 1.001 120.873 119.800 0.120 0.000 2.527 295 Q HA 0.133 4.495 4.340 0.037 0.000 0.252 295 Q C 0.128 176.401 176.000 0.454 0.000 0.827 295 Q CA -0.032 55.927 55.803 0.260 0.000 0.979 295 Q CB 0.978 29.793 28.738 0.129 0.000 1.248 295 Q HN 0.455 nan 8.270 nan 0.000 0.578 296 K N 0.381 121.024 120.400 0.405 0.000 2.123 296 K HA 0.374 4.716 4.320 0.037 0.000 0.248 296 K C -2.450 174.492 176.600 0.571 0.000 0.969 296 K CA -1.862 54.672 56.287 0.411 0.000 0.882 296 K CB 1.609 34.230 32.500 0.202 0.000 1.080 296 K HN -0.321 nan 8.250 nan 0.000 0.441 297 P HA -0.227 nan 4.420 nan 0.000 0.217 297 P C 0.934 178.631 177.300 0.663 0.000 1.148 297 P CA 1.779 65.121 63.100 0.404 0.000 0.828 297 P CB -0.012 31.600 31.700 -0.147 0.000 0.783 298 A N -0.383 122.631 122.820 0.323 0.000 2.119 298 A HA -0.143 4.199 4.320 0.037 0.000 0.217 298 A C 1.653 179.508 177.584 0.452 0.000 1.153 298 A CA 1.365 53.581 52.037 0.298 0.000 0.692 298 A CB -1.116 17.954 19.000 0.117 0.000 0.799 298 A HN 0.085 nan 8.150 nan 0.000 0.458 299 D N -0.829 119.768 120.400 0.329 0.000 2.350 299 D HA 0.034 4.696 4.640 0.037 0.000 0.216 299 D C -0.012 176.313 176.300 0.042 0.000 0.968 299 D CA 0.702 54.712 54.000 0.017 0.000 0.894 299 D CB -0.119 40.523 40.800 -0.264 0.000 0.909 299 D HN 0.505 nan 8.370 nan 0.000 0.520 300 F N 0.461 120.697 119.950 0.477 0.000 2.541 300 F HA 0.309 4.855 4.527 0.033 0.000 0.331 300 F C 0.832 176.917 175.800 0.476 0.000 1.057 300 F CA -1.281 56.981 58.000 0.438 0.000 0.975 300 F CB 1.156 40.275 39.000 0.199 0.000 1.246 300 F HN -0.401 nan 8.300 nan 0.000 0.484 301 D N 0.165 120.875 120.400 0.515 0.000 2.225 301 D HA 0.172 4.834 4.640 0.037 0.000 0.249 301 D C -1.344 175.150 176.300 0.325 0.000 1.052 301 D CA -0.011 54.254 54.000 0.442 0.000 0.909 301 D CB 1.172 42.149 40.800 0.294 0.000 1.186 301 D HN 0.341 nan 8.370 nan 0.000 0.431 302 W N 0.950 122.398 121.300 0.246 0.000 2.391 302 W HA 0.493 5.170 4.660 0.028 0.000 0.312 302 W C -0.206 176.391 176.519 0.129 0.000 1.003 302 W CA -0.844 56.607 57.345 0.177 0.000 1.375 302 W CB 1.136 30.690 29.460 0.156 0.000 1.253 302 W HN 0.342 nan 8.180 nan 0.000 0.416 303 A N 5.068 128.013 122.820 0.207 0.000 2.797 303 A HA 0.415 4.757 4.320 0.037 0.000 0.296 303 A C -0.181 177.507 177.584 0.174 0.000 1.580 303 A CA -0.267 51.860 52.037 0.151 0.000 1.277 303 A CB -0.370 18.659 19.000 0.050 0.000 1.101 303 A HN 0.613 nan 8.150 nan 0.000 0.562 304 M N 2.167 121.886 119.600 0.200 0.000 2.233 304 M HA 0.320 4.822 4.480 0.037 0.000 0.355 304 M C 0.031 176.376 176.300 0.076 0.000 1.191 304 M CA -0.365 55.035 55.300 0.166 0.000 1.101 304 M CB 0.625 33.303 32.600 0.130 0.000 1.592 304 M HN 0.662 nan 8.290 nan 0.000 0.461 305 H N 6.445 125.502 119.070 -0.022 0.000 2.819 305 H HA 0.337 4.915 4.556 0.037 0.000 0.303 305 H C -2.364 172.874 175.328 -0.151 0.000 1.058 305 H CA -1.286 54.703 56.048 -0.098 0.000 1.471 305 H CB 0.655 30.321 29.762 -0.160 0.000 1.480 305 H HN 0.480 nan 8.280 nan 0.000 0.517 306 P HA 0.110 nan 4.420 nan 0.000 0.195 306 P C 0.301 177.161 177.300 -0.733 0.000 1.086 306 P CA 1.177 63.885 63.100 -0.654 0.000 0.798 306 P CB -0.211 31.145 31.700 -0.573 0.000 0.679 307 G N -0.847 107.593 108.800 -0.601 0.000 2.272 307 G HA2 0.193 4.175 3.960 0.037 0.000 0.280 307 G HA3 0.193 4.175 3.960 0.037 0.000 0.280 307 G C 0.396 175.117 174.900 -0.299 0.000 1.067 307 G CA 0.332 45.205 45.100 -0.377 0.000 0.902 307 G HN 0.854 nan 8.290 nan 0.000 0.500 308 G N -2.246 106.313 108.800 -0.400 0.000 2.542 308 G HA2 0.572 4.554 3.960 0.037 0.000 0.391 308 G HA3 0.572 4.554 3.960 0.037 0.000 0.391 308 G C 0.648 175.242 174.900 -0.510 0.000 1.551 308 G CA 0.846 45.781 45.100 -0.276 0.000 0.946 308 G HN 1.742 nan 8.290 nan 0.000 0.662 309 A N 1.841 124.464 122.820 -0.329 0.000 1.892 309 A HA 0.006 4.348 4.320 0.037 0.000 0.218 309 A C 2.748 180.226 177.584 -0.177 0.000 1.188 309 A CA 3.394 55.278 52.037 -0.255 0.000 0.631 309 A CB -1.010 18.007 19.000 0.029 0.000 0.822 309 A HN 2.215 nan 8.150 nan 0.000 0.447 310 T N -0.819 113.681 114.554 -0.090 0.000 2.778 310 T HA -0.164 4.208 4.350 0.037 0.000 0.269 310 T C 1.713 176.369 174.700 -0.074 0.000 1.050 310 T CA 1.786 63.854 62.100 -0.055 0.000 1.137 310 T CB -0.494 68.363 68.868 -0.018 0.000 0.860 310 T HN 0.242 nan 8.240 nan 0.000 0.468 311 I N 0.648 121.159 120.570 -0.098 0.000 2.315 311 I HA -0.003 4.189 4.170 0.037 0.000 0.248 311 I C 2.492 178.535 176.117 -0.123 0.000 1.117 311 I CA 0.906 62.170 61.300 -0.059 0.000 1.404 311 I CB -1.292 36.722 38.000 0.023 0.000 1.071 311 I HN 0.374 nan 8.210 nan 0.000 0.419 312 L N 0.652 121.733 121.223 -0.237 0.000 1.988 312 L HA -0.206 4.156 4.340 0.037 0.000 0.207 312 L C 2.799 179.599 176.870 -0.116 0.000 1.071 312 L CA 1.856 56.538 54.840 -0.263 0.000 0.744 312 L CB -0.737 40.976 42.059 -0.577 0.000 0.893 312 L HN 0.285 nan 8.230 nan 0.000 0.433 313 S N -0.096 115.569 115.700 -0.059 0.000 2.399 313 S HA -0.136 4.356 4.470 0.037 0.000 0.231 313 S C 2.102 176.666 174.600 -0.060 0.000 1.022 313 S CA 0.937 59.129 58.200 -0.013 0.000 0.983 313 S CB -1.260 61.947 63.200 0.013 0.000 0.803 313 S HN 0.464 nan 8.310 nan 0.000 0.480 314 G N 1.910 110.665 108.800 -0.074 0.000 2.476 314 G HA2 -0.090 3.892 3.960 0.037 0.000 0.218 314 G HA3 -0.090 3.892 3.960 0.037 0.000 0.218 314 G C 1.670 176.500 174.900 -0.117 0.000 1.164 314 G CA 1.195 46.245 45.100 -0.084 0.000 0.768 314 G HN 0.813 nan 8.290 nan 0.000 0.560 315 A N 1.642 124.377 122.820 -0.142 0.000 1.873 315 A HA -0.023 4.319 4.320 0.037 0.000 0.215 315 A C 2.243 179.661 177.584 -0.276 0.000 1.186 315 A CA 1.925 53.826 52.037 -0.226 0.000 0.616 315 A CB -0.527 18.319 19.000 -0.256 0.000 0.823 315 A HN 0.601 nan 8.150 nan 0.000 0.442 316 E N 0.798 120.873 120.200 -0.209 0.000 2.265 316 E HA -0.180 4.192 4.350 0.037 0.000 0.196 316 E C 1.871 178.368 176.600 -0.172 0.000 0.996 316 E CA 1.617 57.897 56.400 -0.201 0.000 0.832 316 E CB -0.403 29.240 29.700 -0.094 0.000 0.756 316 E HN 0.690 nan 8.360 nan 0.000 0.491 317 S N 1.329 116.946 115.700 -0.139 0.000 2.356 317 S HA 0.159 4.652 4.470 0.037 0.000 0.219 317 S C 2.376 176.895 174.600 -0.134 0.000 1.036 317 S CA 0.385 58.515 58.200 -0.116 0.000 0.965 317 S CB -0.162 62.988 63.200 -0.084 0.000 0.864 317 S HN 0.361 nan 8.310 nan 0.000 0.471 318 A N 1.769 124.499 122.820 -0.150 0.000 1.930 318 A HA 0.171 4.513 4.320 0.037 0.000 0.217 318 A C 2.090 179.562 177.584 -0.188 0.000 1.175 318 A CA 1.465 53.414 52.037 -0.147 0.000 0.627 318 A CB -0.499 18.418 19.000 -0.137 0.000 0.815 318 A HN 0.512 nan 8.150 nan 0.000 0.443 319 M N -1.346 118.087 119.600 -0.279 0.000 2.371 319 M HA 0.224 4.726 4.480 0.037 0.000 0.246 319 M C 1.126 177.235 176.300 -0.318 0.000 1.103 319 M CA 0.489 55.575 55.300 -0.357 0.000 1.010 319 M CB -0.752 31.483 32.600 -0.608 0.000 1.457 319 M HN 0.710 nan 8.290 nan 0.000 0.486 320 G N 2.474 111.121 108.800 -0.255 0.000 2.333 320 G HA2 -0.211 3.771 3.960 0.037 0.000 0.296 320 G HA3 -0.211 3.771 3.960 0.037 0.000 0.296 320 G C -0.312 174.418 174.900 -0.282 0.000 1.059 320 G CA 0.021 44.998 45.100 -0.205 0.000 1.050 320 G HN 0.433 nan 8.290 nan 0.000 0.508 321 L N -0.151 120.857 121.223 -0.358 0.000 2.313 321 L HA 0.803 5.165 4.340 0.037 0.000 0.268 321 L C 1.203 177.924 176.870 -0.250 0.000 1.010 321 L CA -0.632 53.887 54.840 -0.536 0.000 0.814 321 L CB 1.815 43.480 42.059 -0.657 0.000 1.304 321 L HN 0.409 nan 8.230 nan 0.000 0.441 322 T N -3.278 111.241 114.554 -0.058 0.000 2.918 322 T HA 0.320 4.692 4.350 0.037 0.000 0.283 322 T C -2.106 172.704 174.700 0.183 0.000 1.001 322 T CA -1.877 60.322 62.100 0.166 0.000 1.041 322 T CB 1.594 70.624 68.868 0.270 0.000 1.028 322 T HN 0.297 nan 8.240 nan 0.000 0.511 323 P HA -0.050 nan 4.420 nan 0.000 0.219 323 P C 1.040 178.396 177.300 0.093 0.000 1.146 323 P CA 0.905 64.038 63.100 0.055 0.000 0.808 323 P CB 0.050 31.580 31.700 -0.282 0.000 0.779 324 E N -1.841 118.409 120.200 0.083 0.000 2.204 324 E HA -0.164 4.208 4.350 0.037 0.000 0.194 324 E C 1.926 178.602 176.600 0.126 0.000 0.989 324 E CA 0.837 57.275 56.400 0.064 0.000 0.824 324 E CB -0.864 28.835 29.700 -0.001 0.000 0.756 324 E HN 0.490 nan 8.360 nan 0.000 0.477 325 H N -0.411 118.738 119.070 0.133 0.000 2.421 325 H HA -0.011 4.573 4.556 0.047 0.000 0.298 325 H C 0.735 176.224 175.328 0.269 0.000 1.087 325 H CA 1.110 57.285 56.048 0.211 0.000 1.330 325 H CB 0.055 29.929 29.762 0.187 0.000 1.388 325 H HN 0.247 nan 8.280 nan 0.000 0.526 326 M N 1.441 121.263 119.600 0.371 0.000 2.972 326 M HA 0.204 4.706 4.480 0.037 0.000 0.323 326 M C 1.613 178.126 176.300 0.355 0.000 1.213 326 M CA -0.180 55.323 55.300 0.338 0.000 0.935 326 M CB 0.461 33.219 32.600 0.263 0.000 1.289 326 M HN 0.096 nan 8.290 nan 0.000 0.525 327 R N 1.017 121.681 120.500 0.273 0.000 2.096 327 R HA -0.028 4.334 4.340 0.037 0.000 0.235 327 R C 1.688 178.123 176.300 0.225 0.000 1.127 327 R CA 1.840 58.074 56.100 0.223 0.000 0.968 327 R CB -0.381 29.997 30.300 0.130 0.000 0.861 327 R HN 0.444 nan 8.270 nan 0.000 0.440 328 A N 0.830 123.771 122.820 0.202 0.000 2.067 328 A HA 0.051 4.393 4.320 0.037 0.000 0.217 328 A C 2.105 179.792 177.584 0.172 0.000 1.156 328 A CA 0.993 53.136 52.037 0.176 0.000 0.683 328 A CB -0.124 18.973 19.000 0.162 0.000 0.808 328 A HN 0.431 nan 8.150 nan 0.000 0.455 329 S N -0.952 114.849 115.700 0.168 0.000 2.345 329 S HA -0.140 4.352 4.470 0.037 0.000 0.220 329 S C 1.783 176.426 174.600 0.071 0.000 1.031 329 S CA 1.490 59.737 58.200 0.079 0.000 0.996 329 S CB -0.616 62.589 63.200 0.008 0.000 0.882 329 S HN 0.664 nan 8.310 nan 0.000 0.445 330 Y N 1.744 122.099 120.300 0.092 0.000 2.128 330 Y HA -0.223 4.345 4.550 0.031 0.000 0.284 330 Y C 2.475 178.458 175.900 0.137 0.000 1.154 330 Y CA 1.594 59.766 58.100 0.120 0.000 1.149 330 Y CB -0.600 37.913 38.460 0.088 0.000 0.976 330 Y HN 0.307 nan 8.280 nan 0.000 0.505 331 D N -0.511 120.053 120.400 0.275 0.000 2.133 331 D HA -0.218 4.444 4.640 0.037 0.000 0.195 331 D C 2.167 178.576 176.300 0.182 0.000 0.997 331 D CA 1.475 55.588 54.000 0.189 0.000 0.840 331 D CB 0.073 40.966 40.800 0.156 0.000 0.947 331 D HN -0.020 nan 8.370 nan 0.000 0.452 332 R N -1.000 119.615 120.500 0.192 0.000 2.062 332 R HA -0.063 4.299 4.340 0.037 0.000 0.231 332 R C 2.142 178.558 176.300 0.194 0.000 1.136 332 R CA 1.416 57.640 56.100 0.207 0.000 0.948 332 R CB -1.182 29.227 30.300 0.181 0.000 0.845 332 R HN 0.408 nan 8.270 nan 0.000 0.430 333 Y N 0.581 120.896 120.300 0.025 0.000 2.053 333 Y HA -0.265 4.304 4.550 0.032 0.000 0.277 333 Y C 1.951 177.843 175.900 -0.014 0.000 1.159 333 Y CA 2.032 60.112 58.100 -0.034 0.000 1.125 333 Y CB -0.226 38.159 38.460 -0.125 0.000 0.969 333 Y HN -0.015 nan 8.280 nan 0.000 0.492 334 I N 0.442 121.019 120.570 0.012 0.000 2.208 334 I HA -0.367 3.825 4.170 0.037 0.000 0.245 334 I C 1.362 177.379 176.117 -0.166 0.000 1.097 334 I CA 2.219 63.471 61.300 -0.080 0.000 1.363 334 I CB -0.422 37.618 38.000 0.067 0.000 1.051 334 I HN 0.359 nan 8.210 nan 0.000 0.413 335 N N -1.710 116.899 118.700 -0.151 0.000 2.299 335 N HA 0.039 4.801 4.740 0.037 0.000 0.187 335 N C 1.050 176.111 175.510 -0.748 0.000 1.099 335 N CA 0.279 53.111 53.050 -0.363 0.000 0.867 335 N CB 0.407 38.709 38.487 -0.308 0.000 0.974 335 N HN 0.361 nan 8.380 nan 0.000 0.477 336 H N -1.325 117.618 119.070 -0.212 0.000 3.876 336 H HA 0.248 4.823 4.556 0.032 0.000 0.262 336 H C 1.012 176.279 175.328 -0.102 0.000 1.158 336 H CA 0.530 56.437 56.048 -0.234 0.000 1.170 336 H CB 1.209 30.676 29.762 -0.492 0.000 1.528 336 H HN 0.164 nan 8.280 nan 0.000 0.689 337 G N 2.179 110.917 108.800 -0.102 0.000 2.760 337 G HA2 -0.278 3.704 3.960 0.037 0.000 0.246 337 G HA3 -0.278 3.704 3.960 0.037 0.000 0.246 337 G C -0.395 174.508 174.900 0.005 0.000 1.359 337 G CA -0.300 44.703 45.100 -0.163 0.000 0.861 337 G HN 0.349 nan 8.290 nan 0.000 0.541 338 N N 0.198 118.898 118.700 0.000 0.000 2.439 338 N HA 0.442 5.204 4.740 0.037 0.000 0.243 338 N C 0.686 176.315 175.510 0.198 0.000 1.088 338 N CA 0.375 53.458 53.050 0.055 0.000 0.940 338 N CB 0.481 38.886 38.487 -0.137 0.000 1.180 338 N HN 0.553 nan 8.380 nan 0.000 0.505 339 S N 1.777 117.612 115.700 0.225 0.000 2.667 339 S HA 0.077 4.570 4.470 0.037 0.000 0.251 339 S C 0.710 175.404 174.600 0.156 0.000 1.075 339 S CA -0.163 58.158 58.200 0.201 0.000 1.130 339 S CB -0.806 62.475 63.200 0.134 0.000 0.795 339 S HN 0.756 nan 8.310 nan 0.000 0.462 340 S N 2.592 118.453 115.700 0.269 0.000 3.917 340 S HA -0.332 4.160 4.470 0.037 0.000 0.601 340 S C 1.850 176.386 174.600 -0.106 0.000 2.206 340 S CA 1.930 60.182 58.200 0.087 0.000 4.167 340 S CB -1.628 61.496 63.200 -0.126 0.000 0.372 340 S HN 0.995 nan 8.310 nan 0.000 0.766 341 S N 1.191 116.757 115.700 -0.223 0.000 2.537 341 S HA 0.247 4.739 4.470 0.037 0.000 0.240 341 S C 1.515 175.942 174.600 -0.288 0.000 0.981 341 S CA 1.340 59.359 58.200 -0.302 0.000 0.948 341 S CB -0.564 62.487 63.200 -0.249 0.000 0.759 341 S HN 1.505 nan 8.310 nan 0.000 0.531 342 A N 0.952 123.663 122.820 -0.181 0.000 2.220 342 A HA 0.255 4.597 4.320 0.037 0.000 0.211 342 A C 2.090 179.594 177.584 -0.132 0.000 1.176 342 A CA 0.688 52.622 52.037 -0.172 0.000 0.834 342 A CB -0.733 18.183 19.000 -0.141 0.000 0.868 342 A HN 0.540 nan 8.150 nan 0.000 0.488 343 T N 0.892 115.428 114.554 -0.030 0.000 2.821 343 T HA -0.126 4.246 4.350 0.037 0.000 0.267 343 T C 1.666 176.389 174.700 0.037 0.000 1.046 343 T CA 1.549 63.696 62.100 0.079 0.000 1.139 343 T CB -0.430 68.566 68.868 0.213 0.000 0.871 343 T HN 0.306 nan 8.240 nan 0.000 0.454 344 I N 1.480 122.008 120.570 -0.070 0.000 2.065 344 I HA -0.207 3.985 4.170 0.037 0.000 0.236 344 I C 2.038 178.118 176.117 -0.061 0.000 1.028 344 I CA 1.644 62.848 61.300 -0.160 0.000 1.299 344 I CB -1.084 36.625 38.000 -0.484 0.000 1.015 344 I HN 0.149 nan 8.210 nan 0.000 0.396 345 F N -0.050 119.894 119.950 -0.010 0.000 2.234 345 F HA -0.095 4.451 4.527 0.032 0.000 0.299 345 F C 2.824 178.630 175.800 0.010 0.000 1.087 345 F CA 1.245 59.235 58.000 -0.015 0.000 1.340 345 F CB -1.577 37.407 39.000 -0.027 0.000 1.031 345 F HN 0.073 nan 8.300 nan 0.000 0.500 346 S N 0.007 115.801 115.700 0.156 0.000 2.399 346 S HA -0.120 4.372 4.470 0.037 0.000 0.231 346 S C 2.189 176.875 174.600 0.143 0.000 1.022 346 S CA 1.230 59.505 58.200 0.124 0.000 0.983 346 S CB -0.427 62.826 63.200 0.087 0.000 0.803 346 S HN 0.107 nan 8.310 nan 0.000 0.480 347 V N 1.867 121.860 119.914 0.131 0.000 2.323 347 V HA -0.077 4.065 4.120 0.037 0.000 0.244 347 V C 2.390 178.566 176.094 0.137 0.000 1.041 347 V CA 1.644 64.022 62.300 0.129 0.000 1.025 347 V CB -0.680 31.208 31.823 0.109 0.000 0.656 347 V HN 0.460 nan 8.190 nan 0.000 0.451 348 L N 0.519 121.819 121.223 0.129 0.000 2.042 348 L HA -0.231 4.131 4.340 0.037 0.000 0.210 348 L C 2.453 179.462 176.870 0.232 0.000 1.076 348 L CA 2.271 57.175 54.840 0.107 0.000 0.749 348 L CB -0.791 41.262 42.059 -0.011 0.000 0.893 348 L HN 0.474 nan 8.230 nan 0.000 0.432 349 N N 0.272 119.092 118.700 0.200 0.000 2.142 349 N HA -0.233 4.529 4.740 0.037 0.000 0.186 349 N C 1.942 177.543 175.510 0.151 0.000 1.023 349 N CA 1.100 54.256 53.050 0.177 0.000 0.852 349 N CB -0.011 38.555 38.487 0.131 0.000 0.998 349 N HN -0.008 nan 8.380 nan 0.000 0.424 350 R N 0.160 120.746 120.500 0.143 0.000 2.081 350 R HA -0.010 4.352 4.340 0.037 0.000 0.235 350 R C 1.997 178.378 176.300 0.134 0.000 1.131 350 R CA 0.920 57.097 56.100 0.127 0.000 0.960 350 R CB -0.990 29.387 30.300 0.128 0.000 0.856 350 R HN 0.386 nan 8.270 nan 0.000 0.436 351 L N 1.223 122.545 121.223 0.166 0.000 2.079 351 L HA -0.142 4.220 4.340 0.037 0.000 0.210 351 L C 1.316 178.279 176.870 0.153 0.000 1.081 351 L CA 1.894 56.839 54.840 0.174 0.000 0.752 351 L CB -0.368 41.819 42.059 0.213 0.000 0.896 351 L HN 0.235 nan 8.230 nan 0.000 0.433 352 R N -0.926 119.666 120.500 0.153 0.000 2.547 352 R HA 0.188 4.550 4.340 0.037 0.000 0.258 352 R C 0.778 177.102 176.300 0.040 0.000 1.115 352 R CA 0.280 56.421 56.100 0.069 0.000 1.152 352 R CB -0.762 29.534 30.300 -0.006 0.000 1.221 352 R HN 0.474 nan 8.270 nan 0.000 0.539 353 E N 0.872 121.106 120.200 0.057 0.000 3.018 353 E HA 0.093 4.465 4.350 0.037 0.000 0.293 353 E C 0.437 177.058 176.600 0.035 0.000 0.886 353 E CA 0.052 56.478 56.400 0.043 0.000 1.132 353 E CB 0.134 29.866 29.700 0.053 0.000 2.610 353 E HN 0.306 nan 8.360 nan 0.000 0.572 354 K N 0.256 120.681 120.400 0.041 0.000 2.440 354 K HA 0.212 4.554 4.320 0.037 0.000 0.207 354 K C 0.915 177.539 176.600 0.039 0.000 1.112 354 K CA 0.212 56.520 56.287 0.034 0.000 1.036 354 K CB 0.368 32.887 32.500 0.031 0.000 0.935 354 K HN -0.030 nan 8.250 nan 0.000 0.564 355 D N 1.810 122.242 120.400 0.053 0.000 2.271 355 D HA -0.134 4.528 4.640 0.037 0.000 0.207 355 D C 1.348 177.678 176.300 0.051 0.000 0.983 355 D CA 1.175 55.211 54.000 0.060 0.000 0.878 355 D CB 0.065 40.916 40.800 0.084 0.000 0.920 355 D HN 0.316 nan 8.370 nan 0.000 0.479 356 M N 0.677 120.303 119.600 0.044 0.000 2.419 356 M HA -0.165 4.337 4.480 0.037 0.000 0.260 356 M C 1.009 177.324 176.300 0.025 0.000 1.073 356 M CA 1.126 56.446 55.300 0.034 0.000 1.056 356 M CB -0.648 31.968 32.600 0.025 0.000 1.394 356 M HN -0.001 nan 8.290 nan 0.000 0.444 357 D N 0.953 121.367 120.400 0.023 0.000 2.202 357 D HA 0.078 4.740 4.640 0.037 0.000 0.214 357 D C 1.889 178.196 176.300 0.012 0.000 0.967 357 D CA 1.255 55.264 54.000 0.015 0.000 0.871 357 D CB -0.289 40.519 40.800 0.014 0.000 1.020 357 D HN 0.369 nan 8.370 nan 0.000 0.474 358 A N 0.922 123.751 122.820 0.016 0.000 2.264 358 A HA 0.063 4.405 4.320 0.037 0.000 0.207 358 A C 1.018 178.605 177.584 0.005 0.000 1.196 358 A CA -0.101 51.941 52.037 0.009 0.000 0.778 358 A CB -1.022 17.987 19.000 0.015 0.000 0.779 358 A HN 0.260 nan 8.150 nan 0.000 0.483 359 L N -1.458 119.769 121.223 0.007 0.000 2.456 359 L HA 0.449 4.811 4.340 0.037 0.000 0.272 359 L C 1.452 178.294 176.870 -0.047 0.000 1.189 359 L CA 0.508 55.347 54.840 -0.002 0.000 0.846 359 L CB 0.261 42.327 42.059 0.013 0.000 1.111 359 L HN 0.289 nan 8.230 nan 0.000 0.475 360 A N 4.324 127.079 122.820 -0.109 0.000 1.916 360 A HA -0.167 4.175 4.320 0.037 0.000 0.224 360 A C -1.377 176.088 177.584 -0.199 0.000 1.366 360 A CA 2.432 54.290 52.037 -0.298 0.000 0.692 360 A CB -2.623 15.951 19.000 -0.711 0.000 0.841 360 A HN 0.864 nan 8.150 nan 0.000 0.480 361 P HA 0.385 nan 4.420 nan 0.000 0.341 361 P C 1.322 178.606 177.300 -0.027 0.000 1.255 361 P CA 0.255 63.323 63.100 -0.052 0.000 0.790 361 P CB -0.017 31.662 31.700 -0.035 0.000 1.437 362 G N -0.562 108.230 108.800 -0.013 0.000 2.728 362 G HA2 -0.079 3.903 3.960 0.037 0.000 0.224 362 G HA3 -0.079 3.903 3.960 0.037 0.000 0.224 362 G C 0.851 175.746 174.900 -0.008 0.000 1.123 362 G CA 1.413 46.508 45.100 -0.008 0.000 0.755 362 G HN 0.972 nan 8.290 nan 0.000 0.622 363 G N -1.590 107.205 108.800 -0.009 0.000 4.154 363 G HA2 0.258 4.240 3.960 0.037 0.000 0.228 363 G HA3 0.258 4.240 3.960 0.037 0.000 0.228 363 G C -0.491 174.411 174.900 0.002 0.000 2.157 363 G CA -0.425 44.672 45.100 -0.004 0.000 1.088 363 G HN 0.362 nan 8.290 nan 0.000 0.506 364 K N 1.099 121.500 120.400 0.000 0.000 2.299 364 K HA 0.561 4.903 4.320 0.037 0.000 0.268 364 K C 0.398 177.018 176.600 0.032 0.000 1.075 364 K CA -0.505 55.790 56.287 0.014 0.000 0.936 364 K CB 2.179 34.683 32.500 0.006 0.000 1.228 364 K HN 0.081 nan 8.250 nan 0.000 0.454 365 V N 4.636 124.575 119.914 0.042 0.000 2.479 365 V HA 0.016 4.158 4.120 0.037 0.000 0.281 365 V C 0.371 176.524 176.094 0.099 0.000 1.031 365 V CA -0.261 62.076 62.300 0.061 0.000 1.038 365 V CB 0.251 32.101 31.823 0.044 0.000 0.981 365 V HN 0.536 nan 8.190 nan 0.000 0.478 366 K N 4.936 125.421 120.400 0.142 0.000 2.297 366 K HA 0.231 4.573 4.320 0.037 0.000 0.286 366 K C 1.069 177.745 176.600 0.126 0.000 1.053 366 K CA -0.098 56.331 56.287 0.236 0.000 0.940 366 K CB 1.149 33.841 32.500 0.319 0.000 1.019 366 K HN 0.636 nan 8.250 nan 0.000 0.475 367 E N 1.514 121.739 120.200 0.041 0.000 2.265 367 E HA -0.142 4.230 4.350 0.037 0.000 0.196 367 E C -0.323 175.936 176.600 -0.569 0.000 0.996 367 E CA 1.171 57.387 56.400 -0.307 0.000 0.832 367 E CB 0.051 29.480 29.700 -0.452 0.000 0.756 367 E HN 0.405 nan 8.360 nan 0.000 0.491 368 Y N -0.187 119.952 120.300 -0.270 0.000 2.341 368 Y HA 0.319 4.893 4.550 0.040 0.000 0.338 368 Y C -0.383 175.632 175.900 0.192 0.000 0.965 368 Y CA -0.894 57.132 58.100 -0.124 0.000 1.108 368 Y CB 1.675 39.914 38.460 -0.367 0.000 1.180 368 Y HN -0.327 nan 8.280 nan 0.000 0.458 369 V N 4.635 124.716 119.914 0.279 0.000 2.487 369 V HA 0.404 4.546 4.120 0.037 0.000 0.298 369 V C -0.808 175.273 176.094 -0.020 0.000 1.028 369 V CA -0.991 61.399 62.300 0.150 0.000 0.860 369 V CB 1.894 33.784 31.823 0.111 0.000 0.991 369 V HN 0.512 nan 8.190 nan 0.000 0.427 370 V N 4.937 124.694 119.914 -0.261 0.000 2.347 370 V HA 0.818 4.960 4.120 0.037 0.000 0.280 370 V C 0.620 176.538 176.094 -0.293 0.000 1.021 370 V CA 0.064 62.084 62.300 -0.467 0.000 0.847 370 V CB 0.986 32.174 31.823 -1.058 0.000 0.990 370 V HN 0.977 nan 8.190 nan 0.000 0.444 371 G N 5.015 113.729 108.800 -0.144 0.000 2.390 371 G HA2 0.496 4.478 3.960 0.037 0.000 0.270 371 G HA3 0.496 4.478 3.960 0.037 0.000 0.270 371 G C -0.574 174.334 174.900 0.014 0.000 1.211 371 G CA -0.020 45.057 45.100 -0.038 0.000 0.842 371 G HN 1.175 nan 8.290 nan 0.000 0.519 372 C N 1.648 121.008 119.300 0.101 0.000 2.783 372 C HA 0.937 5.419 4.460 0.037 0.000 0.312 372 C C -0.171 174.912 174.990 0.155 0.000 1.182 372 C CA 0.476 59.594 59.018 0.167 0.000 1.432 372 C CB 0.538 28.473 27.740 0.326 0.000 1.933 372 C HN 1.501 nan 8.230 nan 0.000 0.473 373 A N 3.576 126.486 122.820 0.149 0.000 2.597 373 A HA 0.893 5.235 4.320 0.037 0.000 0.292 373 A C -1.359 176.323 177.584 0.163 0.000 1.057 373 A CA -0.270 51.819 52.037 0.087 0.000 0.674 373 A CB 0.772 19.724 19.000 -0.080 0.000 1.278 373 A HN 2.006 nan 8.150 nan 0.000 0.416 374 F N -1.023 118.919 119.950 -0.014 0.000 2.662 374 F HA 0.969 5.518 4.527 0.037 0.000 0.312 374 F C 0.114 175.879 175.800 -0.058 0.000 1.113 374 F CA -0.182 57.801 58.000 -0.028 0.000 0.951 374 F CB 1.141 40.141 39.000 -0.000 0.000 1.344 374 F HN 1.442 nan 8.300 nan 0.000 0.462 375 G N -0.173 108.714 108.800 0.145 0.000 2.650 375 G HA2 0.614 4.596 3.960 0.037 0.000 0.310 375 G HA3 0.614 4.596 3.960 0.037 0.000 0.310 375 G C -3.464 171.492 174.900 0.094 0.000 1.270 375 G CA -1.721 43.383 45.100 0.006 0.000 0.810 375 G HN 0.491 nan 8.290 nan 0.000 0.493 376 P HA 0.264 nan 4.420 nan 0.000 0.266 376 P C 1.016 178.333 177.300 0.029 0.000 1.186 376 P CA 2.186 65.302 63.100 0.027 0.000 0.767 376 P CB 0.805 32.500 31.700 -0.008 0.000 0.820 377 G N 2.358 111.177 108.800 0.032 0.000 2.268 377 G HA2 -0.296 3.686 3.960 0.037 0.000 0.240 377 G HA3 -0.296 3.686 3.960 0.037 0.000 0.240 377 G C 0.388 175.300 174.900 0.020 0.000 1.010 377 G CA -0.045 45.070 45.100 0.025 0.000 0.618 377 G HN 0.632 nan 8.290 nan 0.000 0.516 378 I N 0.689 121.283 120.570 0.040 0.000 6.400 378 I HA -0.230 3.962 4.170 0.037 0.000 0.126 378 I C -0.232 175.913 176.117 0.046 0.000 1.494 378 I CA 0.469 61.802 61.300 0.054 0.000 2.484 378 I CB -1.478 36.514 38.000 -0.014 0.000 2.837 378 I HN 0.333 nan 8.210 nan 0.000 0.286 379 N N 3.706 122.446 118.700 0.068 0.000 2.529 379 N HA 0.536 5.298 4.740 0.037 0.000 0.278 379 N C -0.149 175.423 175.510 0.103 0.000 1.146 379 N CA -0.432 52.653 53.050 0.059 0.000 0.980 379 N CB 1.938 40.446 38.487 0.035 0.000 1.124 379 N HN 0.420 nan 8.380 nan 0.000 0.458 380 V N -0.726 119.238 119.914 0.082 0.000 2.555 380 V HA 0.635 4.777 4.120 0.037 0.000 0.302 380 V C -0.528 175.621 176.094 0.091 0.000 1.038 380 V CA -0.569 61.798 62.300 0.112 0.000 0.887 380 V CB 1.884 33.756 31.823 0.082 0.000 0.991 380 V HN 0.448 nan 8.190 nan 0.000 0.434 381 E N 5.230 125.489 120.200 0.099 0.000 2.266 381 E HA 0.640 5.012 4.350 0.037 0.000 0.268 381 E C -1.186 175.468 176.600 0.090 0.000 0.879 381 E CA -0.573 55.871 56.400 0.074 0.000 0.762 381 E CB 2.677 32.394 29.700 0.028 0.000 1.199 381 E HN 0.917 nan 8.360 nan 0.000 0.422 382 M N 2.034 121.687 119.600 0.089 0.000 2.365 382 M HA 0.347 4.849 4.480 0.037 0.000 0.287 382 M C -1.623 174.720 176.300 0.072 0.000 1.154 382 M CA -0.533 54.810 55.300 0.071 0.000 0.941 382 M CB 1.415 34.059 32.600 0.072 0.000 1.704 382 M HN 0.834 nan 8.290 nan 0.000 0.479 383 C N 2.603 121.924 119.300 0.035 0.000 2.802 383 C HA 0.925 5.407 4.460 0.037 0.000 0.307 383 C C -0.716 174.259 174.990 -0.024 0.000 1.222 383 C CA -0.954 58.107 59.018 0.071 0.000 1.580 383 C CB 1.672 29.489 27.740 0.129 0.000 2.119 383 C HN 0.977 nan 8.230 nan 0.000 0.479 384 M N 2.923 122.522 119.600 -0.002 0.000 2.205 384 M HA 0.792 5.294 4.480 0.037 0.000 0.344 384 M C -1.393 174.945 176.300 0.064 0.000 1.085 384 M CA -1.111 54.175 55.300 -0.023 0.000 1.001 384 M CB 0.705 33.273 32.600 -0.052 0.000 1.626 384 M HN 0.773 nan 8.290 nan 0.000 0.442 385 L N 3.942 125.214 121.223 0.082 0.000 2.319 385 L HA 0.631 4.993 4.340 0.037 0.000 0.267 385 L C -0.685 176.292 176.870 0.178 0.000 1.011 385 L CA -0.434 54.475 54.840 0.116 0.000 0.818 385 L CB 1.957 44.025 42.059 0.015 0.000 1.316 385 L HN 0.705 nan 8.230 nan 0.000 0.432 386 K N 2.258 122.733 120.400 0.126 0.000 2.507 386 K HA 0.376 4.718 4.320 0.037 0.000 0.253 386 K C -0.392 176.183 176.600 -0.041 0.000 0.969 386 K CA -0.659 55.559 56.287 -0.114 0.000 0.908 386 K CB 0.922 33.322 32.500 -0.167 0.000 1.127 386 K HN 0.518 nan 8.250 nan 0.000 0.437 387 R N 3.672 124.137 120.500 -0.058 0.000 2.590 387 R HA 0.121 4.483 4.340 0.037 0.000 0.274 387 R C -0.568 175.600 176.300 -0.220 0.000 1.061 387 R CA 0.008 56.025 56.100 -0.138 0.000 1.081 387 R CB 0.611 30.862 30.300 -0.081 0.000 0.984 387 R HN 0.627 nan 8.270 nan 0.000 0.448 388 R N 4.311 124.669 120.500 -0.238 0.000 2.202 388 R HA 0.199 4.561 4.340 0.037 0.000 0.334 388 R C -0.124 176.087 176.300 -0.149 0.000 1.036 388 R CA -0.588 55.407 56.100 -0.175 0.000 0.878 388 R CB 1.067 31.280 30.300 -0.145 0.000 1.067 388 R HN 0.407 nan 8.270 nan 0.000 0.457 389 M N 3.953 123.484 119.600 -0.116 0.000 3.268 389 M HA 0.031 4.533 4.480 0.037 0.000 0.249 389 M C -0.340 175.920 176.300 -0.066 0.000 1.527 389 M CA 0.066 55.316 55.300 -0.083 0.000 1.645 389 M CB -1.897 30.666 32.600 -0.061 0.000 1.193 389 M HN 0.563 nan 8.290 nan 0.000 0.534 390 N N 0.000 118.655 118.700 -0.075 0.000 1.763 390 N HA 0.000 4.762 4.740 0.037 0.000 0.220 390 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 390 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 390 N HN 0.000 nan 8.380 nan 0.000 0.667