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 3fa3_1_G DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.006 0.000 0.726 3 M N 0.785 120.389 119.600 0.008 0.000 2.240 3 M HA 0.366 4.846 4.480 -0.000 0.000 0.333 3 M C -0.290 176.016 176.300 0.010 0.000 1.110 3 M CA 0.165 55.470 55.300 0.008 0.000 1.173 3 M CB 1.253 33.857 32.600 0.007 0.000 1.458 3 M HN -0.319 nan 8.290 nan 0.000 0.458 4 V N 0.871 120.792 119.914 0.010 0.000 3.007 4 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 4 V C -0.427 175.676 176.094 0.015 0.000 1.120 4 V CA -0.614 61.694 62.300 0.013 0.000 0.980 4 V CB 2.452 34.282 31.823 0.012 0.000 1.033 4 V HN 0.901 nan 8.190 nan 0.000 0.429 5 T N 1.232 115.798 114.554 0.020 0.000 2.903 5 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 5 T C 0.605 175.320 174.700 0.026 0.000 1.093 5 T CA 0.383 62.496 62.100 0.023 0.000 1.002 5 T CB 1.909 70.796 68.868 0.031 0.000 1.127 5 T HN 0.914 nan 8.240 nan 0.000 0.488 6 A N 1.987 124.823 122.820 0.027 0.000 2.208 6 A HA 0.462 4.782 4.320 -0.000 0.000 0.209 6 A C 2.297 179.903 177.584 0.037 0.000 1.161 6 A CA 1.254 53.308 52.037 0.028 0.000 0.782 6 A CB -0.787 18.229 19.000 0.026 0.000 0.816 6 A HN 1.082 nan 8.150 nan 0.000 0.477 7 A N -0.453 122.394 122.820 0.046 0.000 2.024 7 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 7 A C 2.153 179.765 177.584 0.046 0.000 1.164 7 A CA 2.224 54.295 52.037 0.058 0.000 0.643 7 A CB -0.808 18.238 19.000 0.077 0.000 0.806 7 A HN 0.410 nan 8.150 nan 0.000 0.451 8 T N -0.506 114.070 114.554 0.037 0.000 2.978 8 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 8 T C 2.220 176.936 174.700 0.027 0.000 1.063 8 T CA 1.155 63.275 62.100 0.032 0.000 1.140 8 T CB -0.147 68.738 68.868 0.029 0.000 0.886 8 T HN 0.514 nan 8.240 nan 0.000 0.470 9 S N 2.205 117.920 115.700 0.026 0.000 2.351 9 S HA -0.081 4.389 4.470 -0.000 0.000 0.220 9 S C 1.962 176.575 174.600 0.021 0.000 1.035 9 S CA 0.931 59.145 58.200 0.022 0.000 1.031 9 S CB -0.671 62.542 63.200 0.022 0.000 0.928 9 S HN 0.262 nan 8.310 nan 0.000 0.433 10 L N 2.247 123.484 121.223 0.022 0.000 2.012 10 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 10 L C 2.403 179.281 176.870 0.013 0.000 1.073 10 L CA 1.893 56.742 54.840 0.015 0.000 0.748 10 L CB -0.616 41.456 42.059 0.020 0.000 0.891 10 L HN 0.236 nan 8.230 nan 0.000 0.431 11 R N -0.871 119.642 120.500 0.022 0.000 2.092 11 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 11 R C 2.462 178.775 176.300 0.021 0.000 1.119 11 R CA 1.432 57.545 56.100 0.022 0.000 0.970 11 R CB -0.236 30.083 30.300 0.031 0.000 0.864 11 R HN 0.294 nan 8.270 nan 0.000 0.440 12 R N -0.132 120.381 120.500 0.022 0.000 2.092 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 12 R C 2.309 178.621 176.300 0.021 0.000 1.119 12 R CA 1.365 57.478 56.100 0.022 0.000 0.970 12 R CB -0.247 30.066 30.300 0.022 0.000 0.864 12 R HN 0.329 nan 8.270 nan 0.000 0.440 13 A N 0.816 123.647 122.820 0.018 0.000 1.933 13 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 13 A C 2.022 179.616 177.584 0.017 0.000 1.175 13 A CA 1.141 53.189 52.037 0.018 0.000 0.628 13 A CB -0.474 18.534 19.000 0.013 0.000 0.814 13 A HN 0.225 nan 8.150 nan 0.000 0.444 14 L N -0.851 120.377 121.223 0.009 0.000 2.362 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 14 L C 2.182 179.064 176.870 0.020 0.000 1.134 14 L CA 1.036 55.880 54.840 0.006 0.000 0.807 14 L CB -0.365 41.688 42.059 -0.010 0.000 0.927 14 L HN 0.436 nan 8.230 nan 0.000 0.447 15 E N -0.456 119.759 120.200 0.025 0.000 2.299 15 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 15 E C 0.629 177.247 176.600 0.030 0.000 0.998 15 E CA 0.043 56.461 56.400 0.030 0.000 0.851 15 E CB 0.104 29.821 29.700 0.029 0.000 0.795 15 E HN 0.261 nan 8.360 nan 0.000 0.492 16 N N 1.312 120.030 118.700 0.030 0.000 2.420 16 N HA 0.036 4.776 4.740 -0.000 0.000 0.249 16 N C -1.874 173.659 175.510 0.039 0.000 1.033 16 N CA -2.076 50.993 53.050 0.032 0.000 0.944 16 N CB 1.100 39.605 38.487 0.031 0.000 1.113 16 N HN -0.205 nan 8.380 nan 0.000 0.502 17 P HA -0.047 nan 4.420 nan 0.000 0.226 17 P C -0.086 177.245 177.300 0.051 0.000 1.153 17 P CA 0.830 63.955 63.100 0.042 0.000 0.777 17 P CB 0.510 32.229 31.700 0.032 0.000 0.794 18 D N -0.179 120.249 120.400 0.048 0.000 2.224 18 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 18 D C 0.779 177.134 176.300 0.092 0.000 0.965 18 D CA 0.742 54.774 54.000 0.054 0.000 0.852 18 D CB -0.533 40.290 40.800 0.039 0.000 0.947 18 D HN 0.094 nan 8.370 nan 0.000 0.494 19 S N 0.204 115.958 115.700 0.090 0.000 2.549 19 S HA 0.157 4.627 4.470 -0.000 0.000 0.283 19 S C -0.328 174.383 174.600 0.185 0.000 1.320 19 S CA -0.264 57.999 58.200 0.105 0.000 1.058 19 S CB 0.319 63.555 63.200 0.060 0.000 0.882 19 S HN 0.092 nan 8.310 nan 0.000 0.498 20 F N 5.038 124.997 119.950 0.014 0.000 2.507 20 F HA 0.524 5.051 4.527 0.000 0.000 0.328 20 F C -1.027 174.783 175.800 0.017 0.000 1.136 20 F CA -1.221 56.788 58.000 0.015 0.000 0.930 20 F CB 0.646 39.660 39.000 0.023 0.000 1.166 20 F HN 0.284 nan 8.300 nan 0.000 0.436 21 I N 7.470 127.707 120.570 -0.556 0.000 2.331 21 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 21 I C -0.483 175.274 176.117 -0.599 0.000 0.998 21 I CA -0.799 60.253 61.300 -0.412 0.000 1.267 21 I CB 1.131 38.973 38.000 -0.262 0.000 1.386 21 I HN 0.440 nan 8.210 nan 0.000 0.476 22 V N 3.254 123.000 119.914 -0.279 0.000 2.444 22 V HA 0.945 5.064 4.120 -0.000 0.000 0.294 22 V C -0.169 175.947 176.094 0.036 0.000 1.022 22 V CA -0.658 61.564 62.300 -0.130 0.000 0.850 22 V CB 1.373 33.276 31.823 0.134 0.000 0.992 22 V HN 0.830 nan 8.190 nan 0.000 0.426 23 A N 6.914 129.707 122.820 -0.046 0.000 2.410 23 A HA 0.915 5.235 4.320 -0.000 0.000 0.289 23 A C -2.763 174.831 177.584 0.015 0.000 1.200 23 A CA -1.705 50.328 52.037 -0.008 0.000 0.751 23 A CB 1.414 20.396 19.000 -0.030 0.000 1.161 23 A HN 0.726 nan 8.150 nan 0.000 0.459 24 P HA 0.253 nan 4.420 nan 0.000 0.274 24 P C 0.524 177.861 177.300 0.061 0.000 1.231 24 P CA 0.184 63.250 63.100 -0.057 0.000 0.790 24 P CB 0.994 32.355 31.700 -0.565 0.000 0.951 25 G N 1.238 110.143 108.800 0.174 0.000 2.334 25 G HA2 0.426 4.386 3.960 -0.000 0.000 0.261 25 G HA3 0.426 4.386 3.960 -0.000 0.000 0.261 25 G C 0.073 175.025 174.900 0.086 0.000 1.257 25 G CA -0.236 44.967 45.100 0.173 0.000 0.935 25 G HN 0.486 nan 8.290 nan 0.000 0.480 26 V N 1.403 121.325 119.914 0.013 0.000 3.046 26 V HA 0.832 4.952 4.120 -0.000 0.000 0.316 26 V C -0.017 176.102 176.094 0.041 0.000 1.104 26 V CA -1.063 61.242 62.300 0.009 0.000 1.006 26 V CB 1.836 33.600 31.823 -0.098 0.000 1.058 26 V HN 0.975 nan 8.190 nan 0.000 0.440 27 Y N 0.196 120.466 120.300 -0.050 0.000 2.791 27 Y HA 0.674 5.224 4.550 -0.000 0.000 0.263 27 Y C -0.304 175.568 175.900 -0.046 0.000 1.089 27 Y CA -0.173 57.897 58.100 -0.049 0.000 1.253 27 Y CB -0.057 38.403 38.460 -0.001 0.000 1.360 27 Y HN 0.888 nan 8.280 nan 0.000 0.569 28 D N -1.018 119.130 120.400 -0.419 0.000 3.522 28 D HA 0.232 4.872 4.640 -0.000 0.000 0.363 28 D C 0.651 176.789 176.300 -0.269 0.000 1.509 28 D CA 0.088 53.904 54.000 -0.307 0.000 0.907 28 D CB 0.426 41.053 40.800 -0.289 0.000 1.485 28 D HN 0.015 nan 8.370 nan 0.000 0.560 29 G N -0.539 108.142 108.800 -0.199 0.000 2.743 29 G HA2 0.163 4.123 3.960 -0.000 0.000 0.206 29 G HA3 0.163 4.123 3.960 -0.000 0.000 0.206 29 G C 1.634 176.463 174.900 -0.118 0.000 1.115 29 G CA 0.171 45.190 45.100 -0.134 0.000 0.782 29 G HN 0.279 nan 8.290 nan 0.000 0.524 30 L N 1.854 122.998 121.223 -0.131 0.000 1.989 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 30 L C 3.271 180.054 176.870 -0.144 0.000 1.071 30 L CA 1.935 56.707 54.840 -0.113 0.000 0.749 30 L CB -0.324 41.680 42.059 -0.091 0.000 0.890 30 L HN 0.369 nan 8.230 nan 0.000 0.431 31 S N -0.558 114.981 115.700 -0.268 0.000 2.406 31 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 31 S C 2.066 176.570 174.600 -0.159 0.000 1.020 31 S CA 0.668 58.724 58.200 -0.241 0.000 0.965 31 S CB -0.387 62.541 63.200 -0.453 0.000 0.798 31 S HN 0.385 nan 8.310 nan 0.000 0.488 32 A N 2.705 125.425 122.820 -0.166 0.000 1.897 32 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 32 A C 2.376 179.927 177.584 -0.055 0.000 1.181 32 A CA 0.786 52.761 52.037 -0.103 0.000 0.620 32 A CB -0.450 18.488 19.000 -0.103 0.000 0.821 32 A HN 0.362 nan 8.150 nan 0.000 0.443 33 R N -0.381 120.086 120.500 -0.054 0.000 2.081 33 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 33 R C 2.070 178.370 176.300 -0.000 0.000 1.131 33 R CA 1.524 57.611 56.100 -0.022 0.000 0.960 33 R CB -0.860 29.427 30.300 -0.022 0.000 0.856 33 R HN 0.423 nan 8.270 nan 0.000 0.436 34 V N 1.115 121.023 119.914 -0.010 0.000 2.358 34 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 34 V C 2.547 178.677 176.094 0.059 0.000 1.047 34 V CA 1.768 64.078 62.300 0.016 0.000 1.035 34 V CB -0.729 31.096 31.823 0.003 0.000 0.658 34 V HN 0.338 nan 8.190 nan 0.000 0.452 35 A N -0.052 122.797 122.820 0.048 0.000 1.858 35 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 35 A C 2.122 179.850 177.584 0.240 0.000 1.190 35 A CA 1.756 53.859 52.037 0.110 0.000 0.617 35 A CB -0.705 18.266 19.000 -0.047 0.000 0.827 35 A HN 0.372 nan 8.150 nan 0.000 0.443 36 L N 0.004 121.305 121.223 0.129 0.000 2.021 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 36 L C 2.812 179.739 176.870 0.095 0.000 1.074 36 L CA 2.300 57.207 54.840 0.111 0.000 0.760 36 L CB -1.347 40.743 42.059 0.051 0.000 0.889 36 L HN 0.438 nan 8.230 nan 0.000 0.433 37 S N -1.287 114.458 115.700 0.075 0.000 2.402 37 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 37 S C 1.861 176.494 174.600 0.055 0.000 1.021 37 S CA 0.884 59.114 58.200 0.050 0.000 0.974 37 S CB -0.144 63.078 63.200 0.036 0.000 0.800 37 S HN 0.480 nan 8.310 nan 0.000 0.484 38 A N -0.095 122.790 122.820 0.109 0.000 2.239 38 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 38 A C 1.622 179.179 177.584 -0.044 0.000 1.171 38 A CA 1.004 53.092 52.037 0.086 0.000 0.768 38 A CB -1.130 18.005 19.000 0.224 0.000 0.790 38 A HN 1.173 nan 8.150 nan 0.000 0.478 39 G N -2.032 106.761 108.800 -0.012 0.000 2.159 39 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 39 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 39 G C 0.070 174.896 174.900 -0.122 0.000 0.977 39 G CA 0.060 45.110 45.100 -0.083 0.000 0.652 39 G HN 0.354 nan 8.290 nan 0.000 0.531 40 F N 1.230 121.193 119.950 0.021 0.000 2.595 40 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 40 F C 1.535 177.347 175.800 0.021 0.000 1.147 40 F CA 0.875 58.893 58.000 0.029 0.000 1.341 40 F CB 0.570 39.594 39.000 0.039 0.000 1.104 40 F HN 0.049 nan 8.300 nan 0.000 0.603 41 D N 1.405 121.916 120.400 0.184 0.000 2.379 41 D HA 0.267 4.907 4.640 -0.000 0.000 0.208 41 D C 0.157 176.517 176.300 0.100 0.000 1.065 41 D CA 0.397 54.460 54.000 0.104 0.000 0.848 41 D CB 0.561 41.398 40.800 0.062 0.000 0.949 41 D HN 0.415 nan 8.370 nan 0.000 0.509 42 A N 0.600 123.502 122.820 0.137 0.000 2.587 42 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 42 A C -1.350 176.283 177.584 0.082 0.000 1.087 42 A CA -0.568 51.519 52.037 0.083 0.000 0.692 42 A CB 1.525 20.549 19.000 0.041 0.000 1.291 42 A HN 0.040 nan 8.150 nan 0.000 0.407 43 L N 0.740 121.996 121.223 0.055 0.000 2.341 43 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 43 L C -1.280 175.648 176.870 0.097 0.000 1.009 43 L CA -0.818 54.046 54.840 0.040 0.000 0.819 43 L CB 2.108 44.171 42.059 0.006 0.000 1.323 43 L HN 0.807 nan 8.230 nan 0.000 0.425 44 Y N 3.173 123.447 120.300 -0.043 0.000 2.331 44 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 44 Y C -0.455 175.448 175.900 0.004 0.000 0.960 44 Y CA -1.092 56.996 58.100 -0.019 0.000 1.130 44 Y CB 1.721 40.157 38.460 -0.039 0.000 1.164 44 Y HN 0.523 nan 8.280 nan 0.000 0.458 45 M N 7.148 126.403 119.600 -0.576 0.000 2.077 45 M HA 0.225 4.705 4.480 -0.000 0.000 0.348 45 M C -0.412 175.345 176.300 -0.905 0.000 1.252 45 M CA -0.254 54.724 55.300 -0.536 0.000 1.096 45 M CB 0.561 33.002 32.600 -0.265 0.000 1.568 45 M HN 0.846 nan 8.290 nan 0.000 0.456 46 T N 3.727 117.884 114.554 -0.661 0.000 2.799 46 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 46 T C 1.337 175.997 174.700 -0.066 0.000 0.947 46 T CA 0.477 62.372 62.100 -0.342 0.000 1.141 46 T CB 0.729 69.555 68.868 -0.069 0.000 0.891 46 T HN 0.909 nan 8.240 nan 0.000 0.533 47 G N 3.949 112.776 108.800 0.045 0.000 2.446 47 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 47 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 47 G C 1.819 176.809 174.900 0.150 0.000 1.168 47 G CA 0.891 46.066 45.100 0.124 0.000 0.771 47 G HN 1.009 nan 8.290 nan 0.000 0.551 48 A N 0.782 123.712 122.820 0.183 0.000 1.892 48 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 48 A C 2.706 180.410 177.584 0.201 0.000 1.188 48 A CA 2.372 54.552 52.037 0.237 0.000 0.631 48 A CB -1.092 18.141 19.000 0.388 0.000 0.822 48 A HN 0.608 nan 8.150 nan 0.000 0.447 49 G N -1.964 106.946 108.800 0.184 0.000 2.430 49 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 49 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 49 G C 1.513 176.467 174.900 0.090 0.000 1.146 49 G CA 1.430 46.581 45.100 0.086 0.000 0.793 49 G HN 0.427 nan 8.290 nan 0.000 0.537 50 T N 1.714 116.338 114.554 0.116 0.000 2.720 50 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 50 T C 2.808 177.552 174.700 0.073 0.000 1.037 50 T CA 1.507 63.663 62.100 0.092 0.000 1.144 50 T CB -0.303 68.600 68.868 0.058 0.000 0.864 50 T HN 0.358 nan 8.240 nan 0.000 0.444 51 A N 1.538 124.425 122.820 0.112 0.000 1.858 51 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 51 A C 2.680 180.328 177.584 0.107 0.000 1.190 51 A CA 1.926 54.057 52.037 0.156 0.000 0.617 51 A CB -1.257 17.840 19.000 0.162 0.000 0.827 51 A HN 0.503 nan 8.150 nan 0.000 0.443 52 A N -1.053 121.798 122.820 0.053 0.000 1.883 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 52 A C 2.523 180.104 177.584 -0.004 0.000 1.186 52 A CA 2.403 54.438 52.037 -0.002 0.000 0.624 52 A CB -0.957 17.992 19.000 -0.084 0.000 0.822 52 A HN 0.538 nan 8.150 nan 0.000 0.444 53 S N -1.074 114.634 115.700 0.014 0.000 2.362 53 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 53 S C 1.910 176.515 174.600 0.009 0.000 1.032 53 S CA 1.335 59.583 58.200 0.079 0.000 0.973 53 S CB -0.393 62.985 63.200 0.297 0.000 0.849 53 S HN 0.271 nan 8.310 nan 0.000 0.465 54 V N 1.236 121.104 119.914 -0.075 0.000 2.427 54 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 54 V C 1.800 177.695 176.094 -0.331 0.000 1.051 54 V CA 1.682 63.823 62.300 -0.265 0.000 1.048 54 V CB -0.517 31.020 31.823 -0.477 0.000 0.666 54 V HN 0.593 nan 8.190 nan 0.000 0.456 55 H N -1.430 117.659 119.070 0.032 0.000 3.241 55 H HA 0.302 4.858 4.556 -0.000 0.000 0.260 55 H C 1.865 177.204 175.328 0.018 0.000 1.084 55 H CA 0.691 56.753 56.048 0.024 0.000 1.203 55 H CB 0.755 30.533 29.762 0.026 0.000 1.524 55 H HN 0.435 nan 8.280 nan 0.000 0.521 56 G N 1.846 110.714 108.800 0.113 0.000 2.225 56 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 56 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 56 G C 0.134 175.073 174.900 0.064 0.000 1.024 56 G CA 0.771 45.910 45.100 0.066 0.000 0.784 56 G HN 0.424 nan 8.290 nan 0.000 0.507 57 Q N -1.109 118.747 119.800 0.093 0.000 2.495 57 Q HA 0.828 5.168 4.340 -0.000 0.000 0.283 57 Q C 0.488 176.524 176.000 0.060 0.000 1.097 57 Q CA -0.040 55.802 55.803 0.065 0.000 0.836 57 Q CB 1.630 30.403 28.738 0.058 0.000 1.426 57 Q HN 0.848 nan 8.270 nan 0.000 0.459 58 A N 0.284 123.132 122.820 0.047 0.000 2.259 58 A HA 0.214 4.534 4.320 -0.000 0.000 0.278 58 A C -0.480 177.153 177.584 0.082 0.000 1.107 58 A CA -0.257 51.811 52.037 0.053 0.000 0.828 58 A CB 0.177 19.199 19.000 0.037 0.000 1.111 58 A HN 0.723 nan 8.150 nan 0.000 0.498 59 D N 0.282 120.744 120.400 0.104 0.000 2.541 59 D HA 0.261 4.901 4.640 -0.000 0.000 0.231 59 D C 0.009 176.371 176.300 0.103 0.000 1.163 59 D CA 0.555 54.633 54.000 0.129 0.000 1.077 59 D CB -0.640 40.265 40.800 0.175 0.000 1.110 59 D HN 0.384 nan 8.370 nan 0.000 0.499 60 L N 0.596 121.871 121.223 0.087 0.000 3.333 60 L HA 0.321 4.661 4.340 -0.000 0.000 0.299 60 L C 1.427 178.335 176.870 0.062 0.000 1.256 60 L CA -0.197 54.682 54.840 0.065 0.000 1.037 60 L CB 0.592 42.679 42.059 0.047 0.000 1.423 60 L HN 0.395 nan 8.230 nan 0.000 0.605 61 G N 0.520 109.371 108.800 0.085 0.000 2.141 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 61 G C 0.662 175.616 174.900 0.090 0.000 0.982 61 G CA 0.234 45.390 45.100 0.093 0.000 0.662 61 G HN 0.176 nan 8.290 nan 0.000 0.527 62 I N 0.843 121.452 120.570 0.065 0.000 2.756 62 I HA 0.063 4.233 4.170 -0.000 0.000 0.262 62 I C 1.770 177.905 176.117 0.029 0.000 1.225 62 I CA -0.430 60.871 61.300 0.001 0.000 1.472 62 I CB -1.671 36.295 38.000 -0.058 0.000 1.094 62 I HN 0.329 nan 8.210 nan 0.000 0.454 63 C N 2.439 121.833 119.300 0.157 0.000 2.452 63 C HA 0.452 4.912 4.460 -0.000 0.000 0.379 63 C C 1.416 176.508 174.990 0.171 0.000 1.275 63 C CA -0.615 58.534 59.018 0.219 0.000 2.056 63 C CB 0.254 28.134 27.740 0.234 0.000 2.506 63 C HN 0.524 nan 8.230 nan 0.000 0.560 64 T N 0.911 115.518 114.554 0.088 0.000 2.862 64 T HA 0.328 4.678 4.350 -0.000 0.000 0.276 64 T C 1.023 175.549 174.700 -0.290 0.000 0.974 64 T CA -0.726 61.358 62.100 -0.027 0.000 0.966 64 T CB 0.577 69.438 68.868 -0.012 0.000 1.072 64 T HN 0.539 nan 8.240 nan 0.000 0.538 65 L N 1.088 121.994 121.223 -0.528 0.000 2.083 65 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 65 L C 1.941 178.634 176.870 -0.296 0.000 1.083 65 L CA 1.880 56.275 54.840 -0.742 0.000 0.752 65 L CB -1.346 40.357 42.059 -0.593 0.000 0.899 65 L HN 0.665 nan 8.230 nan 0.000 0.433 66 N N 0.484 119.083 118.700 -0.168 0.000 2.094 66 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 66 N C 1.430 176.896 175.510 -0.074 0.000 1.023 66 N CA 1.806 54.803 53.050 -0.088 0.000 0.857 66 N CB -0.501 37.958 38.487 -0.047 0.000 1.013 66 N HN 0.507 nan 8.380 nan 0.000 0.426 67 D N -0.259 120.107 120.400 -0.058 0.000 2.117 67 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 67 D C 1.787 178.049 176.300 -0.063 0.000 0.982 67 D CA 0.873 54.850 54.000 -0.038 0.000 0.828 67 D CB -0.111 40.715 40.800 0.043 0.000 0.967 67 D HN 0.241 nan 8.370 nan 0.000 0.464 68 M N 0.029 119.584 119.600 -0.075 0.000 2.248 68 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 68 M C 2.130 178.363 176.300 -0.112 0.000 1.079 68 M CA 0.556 55.832 55.300 -0.040 0.000 1.150 68 M CB -0.477 32.140 32.600 0.028 0.000 1.366 68 M HN -0.035 nan 8.290 nan 0.000 0.433 69 R N 0.928 121.370 120.500 -0.097 0.000 2.081 69 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 69 R C 1.882 178.062 176.300 -0.201 0.000 1.131 69 R CA 1.801 57.799 56.100 -0.170 0.000 0.960 69 R CB -0.430 29.860 30.300 -0.017 0.000 0.856 69 R HN 0.306 nan 8.270 nan 0.000 0.436 70 A N 1.049 123.792 122.820 -0.129 0.000 1.902 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 70 A C 1.995 179.505 177.584 -0.123 0.000 1.181 70 A CA 1.745 53.716 52.037 -0.109 0.000 0.623 70 A CB -0.635 18.316 19.000 -0.081 0.000 0.818 70 A HN 0.420 nan 8.150 nan 0.000 0.443 71 N N -0.034 118.589 118.700 -0.129 0.000 2.171 71 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 71 N C 1.801 177.209 175.510 -0.169 0.000 1.021 71 N CA 1.527 54.502 53.050 -0.126 0.000 0.854 71 N CB -0.387 38.041 38.487 -0.098 0.000 0.994 71 N HN 0.359 nan 8.380 nan 0.000 0.426 72 A N 0.594 123.263 122.820 -0.253 0.000 1.883 72 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 72 A C 2.142 179.574 177.584 -0.253 0.000 1.186 72 A CA 1.873 53.708 52.037 -0.337 0.000 0.624 72 A CB -0.780 17.819 19.000 -0.669 0.000 0.822 72 A HN 0.544 nan 8.150 nan 0.000 0.444 73 E N -0.389 119.677 120.200 -0.223 0.000 2.031 73 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 73 E C 2.072 178.606 176.600 -0.110 0.000 0.994 73 E CA 1.897 58.207 56.400 -0.150 0.000 0.800 73 E CB -0.287 29.341 29.700 -0.121 0.000 0.752 73 E HN 0.671 nan 8.360 nan 0.000 0.447 74 M N 0.523 120.061 119.600 -0.103 0.000 2.080 74 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 74 M C 1.952 178.203 176.300 -0.082 0.000 1.068 74 M CA 1.766 57.016 55.300 -0.082 0.000 1.109 74 M CB -0.669 31.885 32.600 -0.076 0.000 1.342 74 M HN 0.171 nan 8.290 nan 0.000 0.405 75 I N 0.234 120.746 120.570 -0.098 0.000 2.194 75 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 75 I C 2.158 178.231 176.117 -0.073 0.000 1.093 75 I CA 1.652 62.897 61.300 -0.092 0.000 1.355 75 I CB -0.625 37.309 38.000 -0.109 0.000 1.046 75 I HN 0.448 nan 8.210 nan 0.000 0.413 76 S N 0.384 116.036 115.700 -0.080 0.000 2.428 76 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 76 S C 1.484 176.060 174.600 -0.041 0.000 1.014 76 S CA 0.799 58.965 58.200 -0.057 0.000 0.957 76 S CB -0.188 62.971 63.200 -0.067 0.000 0.784 76 S HN 0.455 nan 8.310 nan 0.000 0.499 77 N N 1.052 119.724 118.700 -0.047 0.000 2.280 77 N HA 0.189 4.929 4.740 -0.000 0.000 0.192 77 N C 1.132 176.624 175.510 -0.030 0.000 1.109 77 N CA 0.073 53.102 53.050 -0.035 0.000 0.855 77 N CB 0.138 38.602 38.487 -0.038 0.000 0.974 77 N HN 0.305 nan 8.380 nan 0.000 0.482 78 I N 0.470 121.020 120.570 -0.034 0.000 2.099 78 I HA -0.142 4.028 4.170 -0.000 0.000 0.239 78 I C 1.179 177.286 176.117 -0.017 0.000 1.066 78 I CA 1.293 62.577 61.300 -0.028 0.000 1.324 78 I CB -0.824 37.157 38.000 -0.032 0.000 1.037 78 I HN -0.037 nan 8.210 nan 0.000 0.401 79 S N 1.870 117.563 115.700 -0.012 0.000 2.622 79 S HA 0.362 4.832 4.470 -0.000 0.000 0.283 79 S C -1.620 172.978 174.600 -0.002 0.000 1.197 79 S CA -1.506 56.692 58.200 -0.003 0.000 1.146 79 S CB 1.247 64.451 63.200 0.007 0.000 1.007 79 S HN -0.108 nan 8.310 nan 0.000 0.478 80 P HA -0.102 nan 4.420 nan 0.000 0.219 80 P C 1.356 178.660 177.300 0.005 0.000 1.146 80 P CA 1.107 64.205 63.100 -0.002 0.000 0.808 80 P CB -0.152 31.547 31.700 -0.003 0.000 0.779 81 S N -2.536 113.169 115.700 0.008 0.000 2.562 81 S HA 0.022 4.492 4.470 -0.000 0.000 0.221 81 S C 0.834 175.445 174.600 0.018 0.000 0.975 81 S CA 0.138 58.345 58.200 0.013 0.000 0.918 81 S CB -1.350 61.858 63.200 0.012 0.000 0.772 81 S HN 0.036 nan 8.310 nan 0.000 0.531 82 T N 5.685 120.250 114.554 0.019 0.000 2.749 82 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 82 T C -2.649 172.066 174.700 0.026 0.000 0.936 82 T CA -1.340 60.777 62.100 0.027 0.000 1.060 82 T CB 1.182 70.070 68.868 0.034 0.000 0.904 82 T HN 0.244 nan 8.240 nan 0.000 0.500 83 P HA 0.224 nan 4.420 nan 0.000 0.268 83 P C -0.952 176.370 177.300 0.037 0.000 1.205 83 P CA -0.303 62.817 63.100 0.034 0.000 0.771 83 P CB 0.620 32.339 31.700 0.032 0.000 0.858 84 V N 4.842 124.781 119.914 0.041 0.000 2.443 84 V HA 0.298 4.418 4.120 -0.000 0.000 0.293 84 V C 0.451 176.599 176.094 0.089 0.000 1.021 84 V CA -0.606 61.720 62.300 0.044 0.000 0.848 84 V CB 1.412 33.235 31.823 0.000 0.000 0.998 84 V HN 0.363 nan 8.190 nan 0.000 0.424 85 I N 4.568 125.220 120.570 0.136 0.000 2.322 85 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 85 I C 0.611 176.895 176.117 0.278 0.000 1.060 85 I CA 0.226 61.662 61.300 0.227 0.000 1.309 85 I CB 1.071 39.214 38.000 0.238 0.000 1.415 85 I HN 0.686 nan 8.210 nan 0.000 0.492 86 A N 5.032 127.995 122.820 0.239 0.000 2.331 86 A HA 0.422 4.742 4.320 -0.000 0.000 0.320 86 A C -0.577 177.110 177.584 0.170 0.000 1.138 86 A CA -0.674 51.446 52.037 0.139 0.000 0.790 86 A CB 0.956 19.987 19.000 0.051 0.000 1.206 86 A HN 0.642 nan 8.150 nan 0.000 0.470 87 D N 1.904 122.296 120.400 -0.013 0.000 2.443 87 D HA 0.395 5.035 4.640 -0.000 0.000 0.239 87 D C 0.515 176.892 176.300 0.129 0.000 1.136 87 D CA 1.009 54.874 54.000 -0.224 0.000 0.879 87 D CB 1.059 41.850 40.800 -0.016 0.000 1.195 87 D HN 0.585 nan 8.370 nan 0.000 0.443 88 A N 3.698 126.585 122.820 0.111 0.000 2.585 88 A HA 0.219 4.539 4.320 -0.000 0.000 0.281 88 A C 0.879 178.455 177.584 -0.012 0.000 0.945 88 A CA -0.100 52.082 52.037 0.242 0.000 1.031 88 A CB 0.124 19.179 19.000 0.092 0.000 1.221 88 A HN 0.639 nan 8.150 nan 0.000 0.496 89 D N 0.492 120.905 120.400 0.021 0.000 4.304 89 D HA -0.287 4.353 4.640 -0.000 0.000 0.242 89 D C 1.308 177.522 176.300 -0.144 0.000 0.625 89 D CA 3.222 57.178 54.000 -0.073 0.000 0.997 89 D CB -1.002 39.691 40.800 -0.179 0.000 0.459 89 D HN 0.811 nan 8.370 nan 0.000 0.378 90 T N -2.799 111.540 114.554 -0.358 0.000 3.145 90 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 90 T C 1.259 175.797 174.700 -0.270 0.000 1.003 90 T CA 0.995 62.962 62.100 -0.222 0.000 0.901 90 T CB 0.985 69.765 68.868 -0.146 0.000 1.112 90 T HN 1.017 nan 8.240 nan 0.000 0.535 91 G N 1.425 109.926 108.800 -0.498 0.000 2.157 91 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 91 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 91 G C 0.429 175.270 174.900 -0.098 0.000 0.979 91 G CA 0.006 44.971 45.100 -0.226 0.000 0.650 91 G HN 0.686 nan 8.290 nan 0.000 0.529 92 Y N -2.031 118.273 120.300 0.006 0.000 4.604 92 Y HA -0.095 4.455 4.550 -0.000 0.000 0.230 92 Y C 1.778 177.681 175.900 0.005 0.000 1.066 92 Y CA 1.946 60.050 58.100 0.006 0.000 1.990 92 Y CB -1.459 36.997 38.460 -0.007 0.000 1.619 92 Y HN 1.869 nan 8.280 nan 0.000 0.649 93 G N -1.601 107.237 108.800 0.064 0.000 2.491 93 G HA2 0.449 4.409 3.960 -0.000 0.000 0.183 93 G HA3 0.449 4.409 3.960 -0.000 0.000 0.183 93 G C 0.085 175.000 174.900 0.024 0.000 1.221 93 G CA -0.169 44.961 45.100 0.050 0.000 0.996 93 G HN 0.660 nan 8.290 nan 0.000 0.474 94 G N -0.305 108.510 108.800 0.025 0.000 2.606 94 G HA2 0.588 4.548 3.960 -0.000 0.000 0.262 94 G HA3 0.588 4.548 3.960 -0.000 0.000 0.262 94 G C -1.084 173.824 174.900 0.014 0.000 1.394 94 G CA -0.038 45.071 45.100 0.016 0.000 1.044 94 G HN 0.441 nan 8.290 nan 0.000 0.553 95 P HA -0.155 nan 4.420 nan 0.000 0.215 95 P C 2.138 179.445 177.300 0.011 0.000 1.163 95 P CA 1.246 64.350 63.100 0.007 0.000 0.894 95 P CB 0.041 31.742 31.700 0.002 0.000 0.791 96 I N -1.775 118.803 120.570 0.012 0.000 2.103 96 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 96 I C 2.240 178.367 176.117 0.017 0.000 1.036 96 I CA 2.139 63.447 61.300 0.013 0.000 1.300 96 I CB -1.591 36.417 38.000 0.014 0.000 1.010 96 I HN 0.047 nan 8.210 nan 0.000 0.406 97 M N -0.187 119.429 119.600 0.027 0.000 2.156 97 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 97 M C 2.581 178.905 176.300 0.039 0.000 1.067 97 M CA 1.034 56.359 55.300 0.042 0.000 1.131 97 M CB -0.941 31.703 32.600 0.073 0.000 1.368 97 M HN 0.085 nan 8.290 nan 0.000 0.416 98 V N 1.038 120.971 119.914 0.031 0.000 2.252 98 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 98 V C 2.760 178.857 176.094 0.005 0.000 1.056 98 V CA 2.151 64.464 62.300 0.023 0.000 1.022 98 V CB -1.377 30.462 31.823 0.026 0.000 0.641 98 V HN 0.495 nan 8.190 nan 0.000 0.445 99 A N 0.559 123.386 122.820 0.011 0.000 1.873 99 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 99 A C 2.321 179.895 177.584 -0.016 0.000 1.193 99 A CA 2.351 54.391 52.037 0.005 0.000 0.629 99 A CB -0.607 18.399 19.000 0.010 0.000 0.826 99 A HN 0.589 nan 8.150 nan 0.000 0.447 100 R N -0.857 119.634 120.500 -0.014 0.000 2.091 100 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 100 R C 2.169 178.431 176.300 -0.064 0.000 1.136 100 R CA 1.819 57.904 56.100 -0.024 0.000 0.959 100 R CB -1.477 28.816 30.300 -0.012 0.000 0.856 100 R HN 0.547 nan 8.270 nan 0.000 0.437 101 T N 1.065 115.557 114.554 -0.102 0.000 2.699 101 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 101 T C 1.926 176.344 174.700 -0.470 0.000 1.036 101 T CA 2.196 64.127 62.100 -0.282 0.000 1.147 101 T CB -0.438 68.239 68.868 -0.319 0.000 0.862 101 T HN 0.386 nan 8.240 nan 0.000 0.446 102 T N 1.876 116.226 114.554 -0.341 0.000 2.821 102 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 102 T C 1.981 176.617 174.700 -0.106 0.000 1.046 102 T CA 1.205 63.131 62.100 -0.291 0.000 1.139 102 T CB -0.217 68.644 68.868 -0.010 0.000 0.871 102 T HN 0.562 nan 8.240 nan 0.000 0.454 103 E N 1.116 121.286 120.200 -0.051 0.000 2.046 103 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 103 E C 2.562 179.168 176.600 0.011 0.000 0.982 103 E CA 0.761 57.159 56.400 -0.003 0.000 0.800 103 E CB -0.097 29.604 29.700 0.001 0.000 0.756 103 E HN 0.509 nan 8.360 nan 0.000 0.449 104 Q N -0.202 119.604 119.800 0.010 0.000 2.050 104 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 104 Q C 1.894 177.955 176.000 0.101 0.000 0.980 104 Q CA 1.245 57.075 55.803 0.046 0.000 0.840 104 Q CB -0.156 28.611 28.738 0.049 0.000 0.898 104 Q HN 0.325 nan 8.270 nan 0.000 0.424 105 Y N 0.867 121.076 120.300 -0.152 0.000 2.274 105 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 105 Y C 2.622 178.472 175.900 -0.084 0.000 1.145 105 Y CA 1.013 59.020 58.100 -0.155 0.000 1.203 105 Y CB -0.429 37.848 38.460 -0.305 0.000 0.984 105 Y HN 0.058 nan 8.280 nan 0.000 0.533 106 S N -0.032 115.731 115.700 0.105 0.000 2.343 106 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 106 S C 2.034 176.662 174.600 0.047 0.000 1.033 106 S CA 1.340 59.589 58.200 0.082 0.000 1.014 106 S CB -0.348 62.896 63.200 0.073 0.000 0.915 106 S HN 0.430 nan 8.310 nan 0.000 0.435 107 R N 1.216 121.735 120.500 0.032 0.000 2.127 107 R HA 0.003 4.343 4.340 -0.000 0.000 0.238 107 R C 2.455 178.755 176.300 -0.001 0.000 1.134 107 R CA 1.328 57.436 56.100 0.014 0.000 0.975 107 R CB -0.556 29.749 30.300 0.008 0.000 0.865 107 R HN 0.254 nan 8.270 nan 0.000 0.447 108 S N -0.832 114.862 115.700 -0.011 0.000 2.447 108 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 108 S C 1.378 175.950 174.600 -0.046 0.000 1.006 108 S CA 1.143 59.314 58.200 -0.049 0.000 0.957 108 S CB 0.203 63.340 63.200 -0.105 0.000 0.773 108 S HN 0.729 nan 8.310 nan 0.000 0.507 109 G N 0.213 109.003 108.800 -0.017 0.000 2.179 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G C 0.146 175.048 174.900 0.002 0.000 0.990 109 G CA -0.060 45.037 45.100 -0.004 0.000 0.646 109 G HN 0.411 nan 8.290 nan 0.000 0.517 110 V N 0.720 120.629 119.914 -0.008 0.000 2.752 110 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 110 V C 1.748 177.904 176.094 0.105 0.000 1.099 110 V CA 1.509 63.828 62.300 0.031 0.000 1.240 110 V CB 1.008 32.860 31.823 0.048 0.000 0.887 110 V HN 1.043 nan 8.190 nan 0.000 0.499 111 A N 3.393 126.278 122.820 0.109 0.000 2.063 111 A HA 0.736 5.056 4.320 -0.000 0.000 0.211 111 A C 0.931 178.605 177.584 0.151 0.000 1.177 111 A CA 0.857 52.959 52.037 0.108 0.000 0.759 111 A CB 0.190 19.233 19.000 0.071 0.000 0.857 111 A HN 1.459 nan 8.150 nan 0.000 0.468 112 A N -0.986 121.959 122.820 0.208 0.000 2.605 112 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 112 A C -0.968 176.832 177.584 0.360 0.000 1.062 112 A CA -0.384 51.784 52.037 0.218 0.000 0.682 112 A CB 0.422 19.487 19.000 0.108 0.000 1.278 112 A HN 1.253 nan 8.150 nan 0.000 0.410 113 F N -0.660 119.381 119.950 0.152 0.000 2.662 113 F HA 0.861 5.388 4.527 0.000 0.000 0.312 113 F C -0.758 175.146 175.800 0.173 0.000 1.113 113 F CA -0.896 57.202 58.000 0.163 0.000 0.951 113 F CB 1.205 40.322 39.000 0.196 0.000 1.344 113 F HN 0.876 nan 8.300 nan 0.000 0.462 114 H N 0.523 119.748 119.070 0.259 0.000 2.495 114 H HA 0.774 5.330 4.556 -0.000 0.000 0.348 114 H C -1.732 173.668 175.328 0.120 0.000 1.113 114 H CA -1.416 54.701 56.048 0.114 0.000 1.195 114 H CB 1.677 31.572 29.762 0.221 0.000 1.521 114 H HN 0.868 nan 8.280 nan 0.000 0.509 115 I N 3.674 124.354 120.570 0.183 0.000 2.406 115 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 115 I C 0.078 176.275 176.117 0.133 0.000 0.999 115 I CA -0.728 60.656 61.300 0.140 0.000 1.124 115 I CB 1.444 39.498 38.000 0.090 0.000 1.289 115 I HN 0.823 nan 8.210 nan 0.000 0.441 116 E N 5.449 125.702 120.200 0.088 0.000 2.446 116 E HA 0.246 4.596 4.350 -0.000 0.000 0.251 116 E C -0.917 175.734 176.600 0.085 0.000 1.087 116 E CA -0.560 55.854 56.400 0.024 0.000 0.937 116 E CB 1.259 30.883 29.700 -0.128 0.000 1.254 116 E HN 0.570 nan 8.360 nan 0.000 0.479 117 D N -0.270 120.041 120.400 -0.148 0.000 2.427 117 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 117 D C 0.031 176.256 176.300 -0.124 0.000 1.157 117 D CA -0.210 53.648 54.000 -0.236 0.000 0.828 117 D CB 0.161 40.449 40.800 -0.854 0.000 0.974 117 D HN 0.271 nan 8.370 nan 0.000 0.498 118 Q N 0.342 120.098 119.800 -0.074 0.000 2.249 118 Q HA 0.349 4.689 4.340 -0.000 0.000 0.226 118 Q C 0.473 176.459 176.000 -0.024 0.000 0.983 118 Q CA -0.937 54.836 55.803 -0.050 0.000 0.930 118 Q CB 2.251 30.961 28.738 -0.046 0.000 1.193 118 Q HN 0.216 nan 8.270 nan 0.000 0.508 119 V N -0.847 119.059 119.914 -0.014 0.000 3.096 119 V HA -0.076 4.044 4.120 -0.000 0.000 0.306 119 V C 1.091 177.179 176.094 -0.010 0.000 1.088 119 V CA -0.017 62.280 62.300 -0.005 0.000 1.129 119 V CB 0.865 32.689 31.823 0.002 0.000 1.014 119 V HN 0.931 nan 8.190 nan 0.000 0.486 120 Q N 1.631 121.426 119.800 -0.008 0.000 2.234 120 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 120 Q C 1.265 177.267 176.000 0.002 0.000 0.980 120 Q CA 1.796 57.589 55.803 -0.017 0.000 0.869 120 Q CB -0.224 28.513 28.738 -0.002 0.000 0.912 120 Q HN 1.078 nan 8.270 nan 0.000 0.436 121 T N -0.036 114.525 114.554 0.012 0.000 3.843 121 T HA 0.224 4.574 4.350 -0.000 0.000 0.227 121 T C -0.046 174.666 174.700 0.020 0.000 1.043 121 T CA -0.542 61.571 62.100 0.022 0.000 1.012 121 T CB -0.183 68.696 68.868 0.020 0.000 1.279 121 T HN 0.270 nan 8.240 nan 0.000 0.730 122 K N 1.000 121.410 120.400 0.017 0.000 2.159 122 K HA 0.289 4.609 4.320 -0.000 0.000 0.242 122 K C 0.132 176.753 176.600 0.036 0.000 1.043 122 K CA -0.751 55.546 56.287 0.016 0.000 0.856 122 K CB 0.797 33.302 32.500 0.008 0.000 1.072 122 K HN 0.368 nan 8.250 nan 0.000 0.514 123 R N -0.420 120.102 120.500 0.037 0.000 2.707 123 R HA 0.239 4.579 4.340 -0.000 0.000 0.272 123 R C -1.171 175.171 176.300 0.070 0.000 1.011 123 R CA -0.934 55.199 56.100 0.054 0.000 0.893 123 R CB 1.716 32.039 30.300 0.038 0.000 1.233 123 R HN 0.920 nan 8.270 nan 0.000 0.464 124 C N 1.942 121.306 119.300 0.107 0.000 2.692 124 C HA 0.128 4.588 4.460 -0.000 0.000 0.409 124 C C 2.104 177.159 174.990 0.108 0.000 1.284 124 C CA 0.884 59.989 59.018 0.145 0.000 1.909 124 C CB -0.058 27.806 27.740 0.207 0.000 2.713 124 C HN 0.952 nan 8.230 nan 0.000 0.649 125 G N 1.904 110.773 108.800 0.115 0.000 2.471 125 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 125 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 125 G C 1.069 175.894 174.900 -0.124 0.000 1.125 125 G CA 0.500 45.584 45.100 -0.026 0.000 0.775 125 G HN 0.952 nan 8.290 nan 0.000 0.548 126 H N -1.078 118.042 119.070 0.083 0.000 2.490 126 H HA 0.412 4.968 4.556 -0.000 0.000 0.285 126 H C -0.947 174.428 175.328 0.078 0.000 1.127 126 H CA -0.390 55.708 56.048 0.084 0.000 0.993 126 H CB 0.662 30.489 29.762 0.110 0.000 1.653 126 H HN 0.096 nan 8.280 nan 0.000 0.557 127 L N 0.786 122.082 121.223 0.122 0.000 2.422 127 L HA 0.602 4.942 4.340 -0.000 0.000 0.264 127 L C -0.473 176.430 176.870 0.054 0.000 0.984 127 L CA -0.711 54.187 54.840 0.097 0.000 0.819 127 L CB 1.873 43.991 42.059 0.098 0.000 1.330 127 L HN 0.165 nan 8.230 nan 0.000 0.410 128 A N 1.596 124.442 122.820 0.043 0.000 2.256 128 A HA 0.715 5.035 4.320 -0.000 0.000 0.318 128 A C 0.773 178.366 177.584 0.015 0.000 1.103 128 A CA 0.179 52.230 52.037 0.024 0.000 0.860 128 A CB 0.688 19.703 19.000 0.024 0.000 1.182 128 A HN 1.690 nan 8.150 nan 0.000 0.501 129 G N -0.225 108.577 108.800 0.003 0.000 2.130 129 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 129 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 129 G C 0.049 174.946 174.900 -0.005 0.000 0.999 129 G CA 0.311 45.410 45.100 -0.002 0.000 0.686 129 G HN 0.749 nan 8.290 nan 0.000 0.515 130 K N 0.242 120.637 120.400 -0.009 0.000 2.401 130 K HA 0.396 4.716 4.320 -0.000 0.000 0.278 130 K C 0.490 177.084 176.600 -0.011 0.000 1.018 130 K CA -0.024 56.257 56.287 -0.010 0.000 0.981 130 K CB 0.753 33.242 32.500 -0.019 0.000 0.933 130 K HN 0.171 nan 8.250 nan 0.000 0.477 131 I N 4.609 125.174 120.570 -0.007 0.000 2.378 131 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 131 I C -0.160 175.957 176.117 -0.002 0.000 0.992 131 I CA -0.670 60.629 61.300 -0.002 0.000 1.154 131 I CB 1.118 39.118 38.000 0.000 0.000 1.315 131 I HN 0.388 nan 8.210 nan 0.000 0.448 132 L N 5.937 127.170 121.223 0.015 0.000 2.334 132 L HA 0.545 4.884 4.340 -0.000 0.000 0.273 132 L C 0.012 176.884 176.870 0.004 0.000 1.013 132 L CA -0.655 54.188 54.840 0.005 0.000 0.816 132 L CB 2.592 44.687 42.059 0.060 0.000 1.278 132 L HN 0.289 nan 8.230 nan 0.000 0.431 133 V N 1.916 121.818 119.914 -0.021 0.000 3.262 133 V HA 0.226 4.346 4.120 -0.000 0.000 0.313 133 V C -0.240 175.843 176.094 -0.019 0.000 1.070 133 V CA -0.473 61.825 62.300 -0.004 0.000 1.049 133 V CB 2.180 34.011 31.823 0.013 0.000 1.157 133 V HN 0.974 nan 8.190 nan 0.000 0.454 134 D N 0.701 121.100 120.400 -0.001 0.000 2.384 134 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 134 D C 0.893 177.195 176.300 0.003 0.000 1.251 134 D CA 0.237 54.227 54.000 -0.015 0.000 0.961 134 D CB 0.436 41.234 40.800 -0.002 0.000 1.116 134 D HN 0.480 nan 8.370 nan 0.000 0.484 135 T N -0.553 113.993 114.554 -0.013 0.000 2.737 135 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 135 T C 1.105 175.858 174.700 0.088 0.000 1.038 135 T CA 1.380 63.506 62.100 0.043 0.000 1.144 135 T CB -0.408 68.455 68.868 -0.008 0.000 0.866 135 T HN 0.424 nan 8.240 nan 0.000 0.434 136 D N 1.295 121.717 120.400 0.036 0.000 2.127 136 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 136 D C 2.329 178.648 176.300 0.033 0.000 1.000 136 D CA 1.716 55.729 54.000 0.023 0.000 0.839 136 D CB -0.757 40.048 40.800 0.007 0.000 0.955 136 D HN 0.337 nan 8.370 nan 0.000 0.446 137 T N 0.697 115.277 114.554 0.044 0.000 2.597 137 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 137 T C 1.752 176.496 174.700 0.073 0.000 1.053 137 T CA 1.558 63.685 62.100 0.046 0.000 1.165 137 T CB -0.868 68.029 68.868 0.048 0.000 0.863 137 T HN 0.147 nan 8.240 nan 0.000 0.427 138 Y N 1.980 122.260 120.300 -0.033 0.000 1.997 138 Y HA -0.288 4.262 4.550 -0.000 0.000 0.265 138 Y C 2.447 178.331 175.900 -0.027 0.000 1.193 138 Y CA 1.197 59.276 58.100 -0.035 0.000 1.106 138 Y CB -1.091 37.340 38.460 -0.047 0.000 0.940 138 Y HN 0.019 nan 8.280 nan 0.000 0.494 139 V N -0.615 119.212 119.914 -0.145 0.000 2.392 139 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 139 V C 2.395 178.389 176.094 -0.167 0.000 1.059 139 V CA 2.398 64.552 62.300 -0.244 0.000 1.051 139 V CB -1.071 30.693 31.823 -0.099 0.000 0.658 139 V HN 0.552 nan 8.190 nan 0.000 0.455 140 T N -0.566 113.935 114.554 -0.088 0.000 2.759 140 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 140 T C 2.058 176.717 174.700 -0.068 0.000 1.042 140 T CA 1.600 63.665 62.100 -0.059 0.000 1.140 140 T CB -0.180 68.674 68.868 -0.024 0.000 0.864 140 T HN 0.476 nan 8.240 nan 0.000 0.455 141 R N 0.244 120.690 120.500 -0.089 0.000 2.066 141 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 141 R C 2.376 178.610 176.300 -0.109 0.000 1.131 141 R CA 1.087 57.141 56.100 -0.076 0.000 0.955 141 R CB -0.311 29.954 30.300 -0.059 0.000 0.851 141 R HN 0.320 nan 8.270 nan 0.000 0.432 142 I N 0.629 121.062 120.570 -0.229 0.000 2.252 142 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 142 I C 2.360 178.410 176.117 -0.112 0.000 1.102 142 I CA 1.345 62.519 61.300 -0.211 0.000 1.385 142 I CB -0.771 37.025 38.000 -0.340 0.000 1.064 142 I HN 0.142 nan 8.210 nan 0.000 0.414 143 R N 0.771 121.208 120.500 -0.105 0.000 2.148 143 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 143 R C 2.367 178.651 176.300 -0.027 0.000 1.103 143 R CA 1.245 57.309 56.100 -0.060 0.000 0.983 143 R CB -0.091 30.174 30.300 -0.058 0.000 0.874 143 R HN 0.348 nan 8.270 nan 0.000 0.451 144 A N 0.430 123.236 122.820 -0.023 0.000 1.902 144 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 144 A C 2.298 179.900 177.584 0.029 0.000 1.181 144 A CA 1.654 53.692 52.037 0.002 0.000 0.623 144 A CB -0.796 18.206 19.000 0.002 0.000 0.818 144 A HN 0.464 nan 8.150 nan 0.000 0.443 145 A N -0.654 122.195 122.820 0.049 0.000 1.877 145 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 145 A C 2.263 179.902 177.584 0.092 0.000 1.186 145 A CA 1.766 53.877 52.037 0.124 0.000 0.620 145 A CB -0.993 18.107 19.000 0.165 0.000 0.822 145 A HN 0.358 nan 8.150 nan 0.000 0.443 146 V N -0.174 119.762 119.914 0.038 0.000 2.233 146 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 146 V C 2.728 178.841 176.094 0.033 0.000 1.050 146 V CA 2.496 64.813 62.300 0.028 0.000 1.010 146 V CB -0.885 30.940 31.823 0.003 0.000 0.637 146 V HN 0.671 nan 8.190 nan 0.000 0.444 147 Q N -0.510 119.303 119.800 0.021 0.000 2.084 147 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 147 Q C 2.355 178.372 176.000 0.029 0.000 0.978 147 Q CA 1.822 57.636 55.803 0.019 0.000 0.844 147 Q CB -0.473 28.270 28.738 0.009 0.000 0.898 147 Q HN 0.681 nan 8.270 nan 0.000 0.426 148 A N 1.214 124.056 122.820 0.036 0.000 1.940 148 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 148 A C 2.011 179.625 177.584 0.050 0.000 1.176 148 A CA 1.685 53.745 52.037 0.039 0.000 0.631 148 A CB -0.564 18.460 19.000 0.040 0.000 0.814 148 A HN 0.294 nan 8.150 nan 0.000 0.446 149 R N 0.156 120.699 120.500 0.071 0.000 2.066 149 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 149 R C 2.388 178.722 176.300 0.057 0.000 1.131 149 R CA 1.830 57.979 56.100 0.082 0.000 0.955 149 R CB -0.382 29.983 30.300 0.108 0.000 0.851 149 R HN 0.807 nan 8.270 nan 0.000 0.432 150 Q N -0.324 119.503 119.800 0.046 0.000 2.123 150 Q HA -0.143 4.196 4.340 -0.000 0.000 0.199 150 Q C 2.088 178.105 176.000 0.028 0.000 0.966 150 Q CA 0.883 56.707 55.803 0.035 0.000 0.845 150 Q CB -0.370 28.385 28.738 0.028 0.000 0.907 150 Q HN 0.253 nan 8.270 nan 0.000 0.439 151 R N 1.440 121.956 120.500 0.027 0.000 2.139 151 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 151 R C 2.095 178.408 176.300 0.022 0.000 1.145 151 R CA 1.727 57.840 56.100 0.021 0.000 0.976 151 R CB -0.230 30.081 30.300 0.019 0.000 0.866 151 R HN 0.611 nan 8.270 nan 0.000 0.449 152 I N -4.414 116.172 120.570 0.027 0.000 3.976 152 I HA 0.414 4.584 4.170 -0.000 0.000 0.337 152 I C 0.770 176.904 176.117 0.028 0.000 1.359 152 I CA 0.366 61.682 61.300 0.026 0.000 1.098 152 I CB 0.803 38.820 38.000 0.028 0.000 1.027 152 I HN 0.160 nan 8.210 nan 0.000 0.394 153 G N 1.711 110.529 108.800 0.030 0.000 2.153 153 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 153 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 153 G C 0.288 175.211 174.900 0.038 0.000 0.994 153 G CA 0.501 45.620 45.100 0.030 0.000 0.698 153 G HN 0.590 nan 8.290 nan 0.000 0.521 154 S N -0.386 115.343 115.700 0.048 0.000 2.545 154 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 154 S C 0.955 175.595 174.600 0.066 0.000 1.299 154 S CA -0.131 58.105 58.200 0.060 0.000 1.048 154 S CB 0.743 63.988 63.200 0.075 0.000 0.938 154 S HN 0.183 nan 8.310 nan 0.000 0.496 155 D N 3.305 123.744 120.400 0.064 0.000 2.336 155 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 155 D C 0.692 177.040 176.300 0.081 0.000 1.061 155 D CA 0.074 54.112 54.000 0.063 0.000 0.875 155 D CB -0.222 40.609 40.800 0.051 0.000 0.904 155 D HN 0.584 nan 8.370 nan 0.000 0.525 156 I N 0.884 121.522 120.570 0.114 0.000 2.932 156 I HA -0.166 4.004 4.170 -0.000 0.000 0.295 156 I C -0.100 176.091 176.117 0.124 0.000 1.227 156 I CA 0.202 61.599 61.300 0.162 0.000 1.429 156 I CB 0.782 38.946 38.000 0.274 0.000 1.339 156 I HN -0.333 nan 8.210 nan 0.000 0.589 157 V N 8.127 128.102 119.914 0.103 0.000 2.383 157 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 157 V C -0.157 175.874 176.094 -0.105 0.000 1.036 157 V CA -0.514 61.797 62.300 0.019 0.000 0.889 157 V CB 1.379 33.210 31.823 0.014 0.000 0.985 157 V HN 0.426 nan 8.190 nan 0.000 0.459 158 V N 7.469 127.283 119.914 -0.167 0.000 2.348 158 V HA 0.396 4.516 4.120 -0.000 0.000 0.270 158 V C 0.070 176.017 176.094 -0.244 0.000 1.037 158 V CA -0.260 61.812 62.300 -0.381 0.000 0.872 158 V CB 1.025 32.703 31.823 -0.241 0.000 1.002 158 V HN 0.636 nan 8.190 nan 0.000 0.464 159 I N 4.535 124.947 120.570 -0.263 0.000 2.297 159 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 159 I C 0.817 176.935 176.117 0.002 0.000 1.033 159 I CA -0.254 60.999 61.300 -0.077 0.000 1.253 159 I CB 1.336 39.365 38.000 0.048 0.000 1.396 159 I HN 0.643 nan 8.210 nan 0.000 0.476 160 A N 7.495 130.338 122.820 0.039 0.000 2.410 160 A HA 0.322 4.642 4.320 -0.000 0.000 0.292 160 A C 0.266 177.943 177.584 0.155 0.000 1.232 160 A CA -0.256 51.864 52.037 0.138 0.000 0.893 160 A CB -0.021 19.153 19.000 0.290 0.000 1.131 160 A HN 0.817 nan 8.150 nan 0.000 0.530 161 R N 2.124 122.660 120.500 0.060 0.000 2.368 161 R HA 0.521 4.861 4.340 -0.000 0.000 0.302 161 R C -0.480 175.740 176.300 -0.133 0.000 1.002 161 R CA -0.078 55.890 56.100 -0.221 0.000 0.929 161 R CB 1.086 30.928 30.300 -0.763 0.000 1.073 161 R HN 0.560 nan 8.270 nan 0.000 0.464 162 T N 1.629 116.064 114.554 -0.198 0.000 2.856 162 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 162 T C -0.453 174.099 174.700 -0.246 0.000 1.008 162 T CA -0.640 61.298 62.100 -0.270 0.000 0.997 162 T CB 1.370 70.097 68.868 -0.235 0.000 0.992 162 T HN 0.732 nan 8.240 nan 0.000 0.454 163 D N 1.377 121.634 120.400 -0.239 0.000 2.402 163 D HA 0.130 4.770 4.640 -0.000 0.000 0.216 163 D C 1.461 177.701 176.300 -0.099 0.000 1.128 163 D CA -0.003 53.895 54.000 -0.170 0.000 0.833 163 D CB 0.470 41.175 40.800 -0.159 0.000 0.971 163 D HN 0.498 nan 8.370 nan 0.000 0.503 164 S N -0.393 115.249 115.700 -0.096 0.000 2.575 164 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 164 S C 1.711 176.338 174.600 0.045 0.000 0.966 164 S CA -0.296 57.903 58.200 -0.002 0.000 0.911 164 S CB 0.052 63.199 63.200 -0.088 0.000 0.780 164 S HN 0.174 nan 8.310 nan 0.000 0.514 165 L N 2.934 124.164 121.223 0.012 0.000 1.989 165 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 165 L C 2.661 179.558 176.870 0.046 0.000 1.071 165 L CA 2.575 57.445 54.840 0.050 0.000 0.749 165 L CB -1.051 41.048 42.059 0.066 0.000 0.890 165 L HN 0.575 nan 8.230 nan 0.000 0.431 166 Q N -1.986 117.822 119.800 0.013 0.000 2.226 166 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 166 Q C 1.449 177.442 176.000 -0.013 0.000 0.975 166 Q CA 2.072 57.876 55.803 0.001 0.000 0.866 166 Q CB -0.804 27.926 28.738 -0.014 0.000 0.915 166 Q HN 0.588 nan 8.270 nan 0.000 0.440 167 T N -1.338 113.207 114.554 -0.016 0.000 2.983 167 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 167 T C 0.695 175.268 174.700 -0.213 0.000 1.037 167 T CA 1.102 63.132 62.100 -0.118 0.000 1.142 167 T CB -0.088 68.705 68.868 -0.124 0.000 0.876 167 T HN 0.457 nan 8.240 nan 0.000 0.455 168 H N 0.435 119.491 119.070 -0.023 0.000 3.058 168 H HA 0.532 5.088 4.556 -0.000 0.000 0.266 168 H C 1.155 176.482 175.328 -0.001 0.000 1.135 168 H CA 0.135 56.172 56.048 -0.019 0.000 1.174 168 H CB 0.571 30.311 29.762 -0.037 0.000 1.581 168 H HN 0.607 nan 8.280 nan 0.000 0.553 169 G N 0.233 109.104 108.800 0.117 0.000 2.829 169 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.628 169 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.628 169 G C 0.315 175.296 174.900 0.135 0.000 1.412 169 G CA 0.073 45.244 45.100 0.118 0.000 0.864 169 G HN 0.302 nan 8.290 nan 0.000 0.544 170 Y N 0.809 121.129 120.300 0.032 0.000 2.145 170 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 170 Y C 2.859 178.774 175.900 0.025 0.000 1.145 170 Y CA 2.764 60.882 58.100 0.029 0.000 1.148 170 Y CB -0.098 38.379 38.460 0.028 0.000 0.981 170 Y HN 0.616 nan 8.280 nan 0.000 0.507 171 E N 0.411 120.609 120.200 -0.002 0.000 2.065 171 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 171 E C 2.118 178.639 176.600 -0.132 0.000 1.016 171 E CA 1.735 58.084 56.400 -0.085 0.000 0.818 171 E CB -0.586 29.124 29.700 0.016 0.000 0.749 171 E HN 0.495 nan 8.360 nan 0.000 0.453 172 E N 0.573 120.729 120.200 -0.072 0.000 2.160 172 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 172 E C 2.090 178.599 176.600 -0.151 0.000 0.991 172 E CA 1.094 57.432 56.400 -0.104 0.000 0.810 172 E CB -0.230 29.420 29.700 -0.083 0.000 0.742 172 E HN 0.036 nan 8.360 nan 0.000 0.466 173 S N -1.059 114.545 115.700 -0.160 0.000 2.368 173 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 173 S C 1.943 176.433 174.600 -0.184 0.000 1.029 173 S CA 1.085 59.188 58.200 -0.162 0.000 0.988 173 S CB -0.155 62.965 63.200 -0.133 0.000 0.838 173 S HN 0.166 nan 8.310 nan 0.000 0.462 174 V N 1.896 121.624 119.914 -0.310 0.000 2.379 174 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 174 V C 2.614 178.628 176.094 -0.134 0.000 1.044 174 V CA 1.555 63.698 62.300 -0.262 0.000 1.036 174 V CB -1.183 30.394 31.823 -0.409 0.000 0.664 174 V HN 0.511 nan 8.190 nan 0.000 0.453 175 A N 0.450 123.188 122.820 -0.136 0.000 1.883 175 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 175 A C 2.364 179.914 177.584 -0.056 0.000 1.186 175 A CA 2.095 54.077 52.037 -0.091 0.000 0.624 175 A CB -0.525 18.423 19.000 -0.087 0.000 0.822 175 A HN 0.536 nan 8.150 nan 0.000 0.444 176 R N -0.679 119.788 120.500 -0.055 0.000 2.096 176 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 176 R C 2.101 178.474 176.300 0.122 0.000 1.127 176 R CA 1.380 57.495 56.100 0.025 0.000 0.968 176 R CB -0.568 29.676 30.300 -0.093 0.000 0.861 176 R HN 0.496 nan 8.270 nan 0.000 0.440 177 L N 0.459 121.730 121.223 0.079 0.000 1.994 177 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 177 L C 2.696 179.578 176.870 0.019 0.000 1.071 177 L CA 1.457 56.401 54.840 0.172 0.000 0.745 177 L CB -0.379 41.816 42.059 0.225 0.000 0.892 177 L HN 0.147 nan 8.230 nan 0.000 0.431 178 R N -0.293 120.166 120.500 -0.067 0.000 2.119 178 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 178 R C 2.317 178.509 176.300 -0.180 0.000 1.146 178 R CA 1.625 57.622 56.100 -0.172 0.000 0.962 178 R CB -0.647 29.578 30.300 -0.125 0.000 0.863 178 R HN 0.425 nan 8.270 nan 0.000 0.442 179 A N 1.083 123.852 122.820 -0.085 0.000 1.902 179 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 179 A C 2.400 179.924 177.584 -0.100 0.000 1.181 179 A CA 1.628 53.621 52.037 -0.072 0.000 0.623 179 A CB -0.619 18.375 19.000 -0.011 0.000 0.818 179 A HN 0.416 nan 8.150 nan 0.000 0.443 180 A N -0.252 122.535 122.820 -0.056 0.000 1.865 180 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 180 A C 2.303 179.801 177.584 -0.144 0.000 1.191 180 A CA 1.847 53.844 52.037 -0.067 0.000 0.623 180 A CB -0.635 18.430 19.000 0.109 0.000 0.826 180 A HN 0.473 nan 8.150 nan 0.000 0.444 181 R N -0.130 120.100 120.500 -0.450 0.000 2.103 181 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 181 R C 1.510 177.546 176.300 -0.441 0.000 1.142 181 R CA 2.301 57.878 56.100 -0.872 0.000 0.960 181 R CB -0.750 28.424 30.300 -1.877 0.000 0.858 181 R HN 0.516 nan 8.270 nan 0.000 0.439 182 D N -0.320 119.877 120.400 -0.338 0.000 2.182 182 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 182 D C 1.284 177.502 176.300 -0.137 0.000 0.986 182 D CA 1.562 55.440 54.000 -0.205 0.000 0.847 182 D CB 0.019 40.719 40.800 -0.167 0.000 0.942 182 D HN 0.405 nan 8.370 nan 0.000 0.467 183 A N -1.271 121.474 122.820 -0.125 0.000 2.275 183 A HA 0.528 4.848 4.320 -0.000 0.000 0.212 183 A C 1.640 179.189 177.584 -0.059 0.000 1.201 183 A CA 0.817 52.801 52.037 -0.089 0.000 0.843 183 A CB 0.121 19.059 19.000 -0.102 0.000 0.873 183 A HN 0.244 nan 8.150 nan 0.000 0.492 184 G N -2.080 106.692 108.800 -0.047 0.000 2.192 184 G HA2 0.193 4.153 3.960 -0.000 0.000 0.193 184 G HA3 0.193 4.153 3.960 -0.000 0.000 0.193 184 G C 0.422 175.366 174.900 0.073 0.000 0.999 184 G CA 0.016 45.118 45.100 0.003 0.000 0.659 184 G HN 1.410 nan 8.290 nan 0.000 0.503 185 A N 0.188 123.085 122.820 0.129 0.000 2.425 185 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 185 A C 1.129 178.963 177.584 0.416 0.000 1.077 185 A CA 0.891 53.072 52.037 0.241 0.000 0.781 185 A CB 0.320 19.522 19.000 0.337 0.000 1.020 185 A HN 0.184 nan 8.150 nan 0.000 0.494 186 D N -0.467 120.063 120.400 0.218 0.000 2.301 186 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 186 D C -0.226 175.999 176.300 -0.124 0.000 0.979 186 D CA 1.179 55.266 54.000 0.144 0.000 0.874 186 D CB 0.487 41.299 40.800 0.021 0.000 0.968 186 D HN 0.210 nan 8.370 nan 0.000 0.510 187 V N 0.154 119.838 119.914 -0.383 0.000 2.851 187 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 187 V C 0.068 175.552 176.094 -1.017 0.000 1.129 187 V CA -1.135 60.677 62.300 -0.813 0.000 0.932 187 V CB 2.110 33.703 31.823 -0.383 0.000 1.024 187 V HN 0.035 nan 8.190 nan 0.000 0.426 188 G N 2.260 110.180 108.800 -1.467 0.000 2.367 188 G HA2 0.655 4.615 3.960 -0.000 0.000 0.314 188 G HA3 0.655 4.615 3.960 -0.000 0.000 0.314 188 G C -1.183 173.631 174.900 -0.143 0.000 1.130 188 G CA -0.390 44.299 45.100 -0.686 0.000 0.864 188 G HN 0.694 nan 8.290 nan 0.000 0.486 189 F N 4.153 124.021 119.950 -0.138 0.000 2.532 189 F HA 0.427 4.954 4.527 -0.000 0.000 0.365 189 F C -0.548 175.212 175.800 -0.066 0.000 1.112 189 F CA -1.153 56.772 58.000 -0.125 0.000 1.082 189 F CB 0.957 39.840 39.000 -0.195 0.000 1.319 189 F HN 0.197 nan 8.300 nan 0.000 0.457 190 L N 5.851 127.303 121.223 0.381 0.000 2.282 190 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 190 L C -0.050 176.984 176.870 0.274 0.000 1.075 190 L CA -0.410 54.575 54.840 0.242 0.000 0.839 190 L CB 0.508 42.687 42.059 0.200 0.000 1.219 190 L HN 0.609 nan 8.230 nan 0.000 0.434 191 E N 4.000 124.300 120.200 0.167 0.000 2.366 191 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 191 E C 0.713 177.313 176.600 -0.001 0.000 1.015 191 E CA 0.724 57.200 56.400 0.127 0.000 0.906 191 E CB 0.614 30.231 29.700 -0.139 0.000 0.979 191 E HN 0.717 nan 8.360 nan 0.000 0.443 192 G N 5.067 113.849 108.800 -0.031 0.000 2.324 192 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 192 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 192 G C 0.203 175.107 174.900 0.007 0.000 1.079 192 G CA 0.180 45.202 45.100 -0.130 0.000 1.026 192 G HN 0.594 nan 8.290 nan 0.000 0.506 193 I N 0.493 121.103 120.570 0.067 0.000 2.775 193 I HA 0.066 4.236 4.170 -0.000 0.000 0.290 193 I C 2.049 178.212 176.117 0.076 0.000 1.203 193 I CA 1.204 62.561 61.300 0.095 0.000 1.433 193 I CB 0.785 38.859 38.000 0.123 0.000 1.354 193 I HN 0.429 nan 8.210 nan 0.000 0.579 194 T N 0.128 114.722 114.554 0.066 0.000 3.065 194 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 194 T C 0.363 175.089 174.700 0.044 0.000 1.099 194 T CA 0.188 62.320 62.100 0.053 0.000 1.063 194 T CB -0.055 68.838 68.868 0.042 0.000 0.948 194 T HN 0.679 nan 8.240 nan 0.000 0.506 195 S N -0.868 114.857 115.700 0.041 0.000 2.567 195 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 195 S C 0.237 174.861 174.600 0.040 0.000 1.152 195 S CA -1.203 57.014 58.200 0.029 0.000 0.835 195 S CB 2.017 65.220 63.200 0.006 0.000 1.115 195 S HN 0.039 nan 8.310 nan 0.000 0.459 196 R N 0.882 121.403 120.500 0.036 0.000 2.083 196 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 196 R C 2.246 178.567 176.300 0.035 0.000 1.137 196 R CA 2.018 58.145 56.100 0.046 0.000 0.951 196 R CB -0.367 29.954 30.300 0.035 0.000 0.851 196 R HN 0.906 nan 8.270 nan 0.000 0.434 197 E N 0.465 120.668 120.200 0.005 0.000 2.118 197 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 197 E C 1.949 178.521 176.600 -0.046 0.000 0.992 197 E CA 1.356 57.743 56.400 -0.022 0.000 0.804 197 E CB -0.046 29.630 29.700 -0.040 0.000 0.741 197 E HN 0.307 nan 8.360 nan 0.000 0.458 198 M N 0.001 119.571 119.600 -0.049 0.000 2.288 198 M HA -0.022 4.458 4.480 -0.000 0.000 0.266 198 M C 2.169 178.493 176.300 0.041 0.000 1.072 198 M CA 1.400 56.646 55.300 -0.090 0.000 1.132 198 M CB 0.018 32.573 32.600 -0.074 0.000 1.386 198 M HN 0.207 nan 8.290 nan 0.000 0.432 199 A N 1.729 124.616 122.820 0.111 0.000 1.877 199 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 199 A C 2.113 179.754 177.584 0.094 0.000 1.186 199 A CA 2.046 54.236 52.037 0.255 0.000 0.620 199 A CB -0.760 18.455 19.000 0.359 0.000 0.822 199 A HN 0.750 nan 8.150 nan 0.000 0.443 200 R N -0.940 119.579 120.500 0.032 0.000 2.275 200 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 200 R C 1.892 178.166 176.300 -0.043 0.000 0.989 200 R CA 1.217 57.289 56.100 -0.046 0.000 1.016 200 R CB -0.264 30.020 30.300 -0.027 0.000 0.918 200 R HN 0.442 nan 8.270 nan 0.000 0.473 201 Q N 1.729 121.517 119.800 -0.019 0.000 1.990 201 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 201 Q C 2.186 178.247 176.000 0.103 0.000 0.980 201 Q CA 2.673 58.480 55.803 0.006 0.000 0.832 201 Q CB -0.217 28.466 28.738 -0.093 0.000 0.897 201 Q HN 0.289 nan 8.270 nan 0.000 0.427 202 V N -0.140 119.884 119.914 0.183 0.000 2.250 202 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 202 V C 2.269 178.392 176.094 0.048 0.000 1.060 202 V CA 2.236 64.651 62.300 0.192 0.000 1.030 202 V CB -1.197 30.750 31.823 0.206 0.000 0.643 202 V HN 0.405 nan 8.190 nan 0.000 0.445 203 I N -0.220 120.293 120.570 -0.095 0.000 2.185 203 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 203 I C 2.830 178.912 176.117 -0.058 0.000 1.088 203 I CA 2.238 63.432 61.300 -0.177 0.000 1.347 203 I CB -0.437 37.351 38.000 -0.354 0.000 1.041 203 I HN 0.346 nan 8.210 nan 0.000 0.415 204 Q N 0.488 120.273 119.800 -0.025 0.000 2.049 204 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 204 Q C 1.813 177.833 176.000 0.033 0.000 0.971 204 Q CA 1.551 57.356 55.803 0.004 0.000 0.833 204 Q CB -0.176 28.564 28.738 0.005 0.000 0.896 204 Q HN 0.388 nan 8.270 nan 0.000 0.434 205 D N -0.581 119.858 120.400 0.065 0.000 2.218 205 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 205 D C 0.419 176.753 176.300 0.058 0.000 0.976 205 D CA 0.930 54.971 54.000 0.069 0.000 0.853 205 D CB 0.209 41.076 40.800 0.111 0.000 0.939 205 D HN 0.269 nan 8.370 nan 0.000 0.481 206 L N 0.049 121.322 121.223 0.083 0.000 3.141 206 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 206 L C 0.352 177.297 176.870 0.126 0.000 1.281 206 L CA -0.659 54.254 54.840 0.121 0.000 1.037 206 L CB 0.376 42.586 42.059 0.252 0.000 1.407 206 L HN -0.221 nan 8.230 nan 0.000 0.566 207 A N 0.522 123.380 122.820 0.064 0.000 2.608 207 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 207 A C 1.484 179.114 177.584 0.078 0.000 1.018 207 A CA 1.349 53.416 52.037 0.050 0.000 0.766 207 A CB -0.282 18.731 19.000 0.022 0.000 0.928 207 A HN 0.818 nan 8.150 nan 0.000 0.512 208 G N 0.825 109.681 108.800 0.093 0.000 2.307 208 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 208 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 208 G C -0.066 174.962 174.900 0.212 0.000 1.005 208 G CA 0.232 45.399 45.100 0.111 0.000 0.634 208 G HN 1.335 nan 8.290 nan 0.000 0.496 209 W N 3.343 124.635 121.300 -0.012 0.000 2.469 209 W HA 0.711 5.371 4.660 -0.000 0.000 0.320 209 W C -2.379 174.139 176.519 -0.002 0.000 1.086 209 W CA -2.819 54.523 57.345 -0.005 0.000 1.211 209 W CB 1.233 30.690 29.460 -0.004 0.000 1.298 209 W HN 0.002 nan 8.180 nan 0.000 0.525 210 P HA 0.196 nan 4.420 nan 0.000 0.271 210 P C -0.845 176.255 177.300 -0.332 0.000 1.220 210 P CA 0.278 63.258 63.100 -0.201 0.000 0.768 210 P CB 0.510 32.097 31.700 -0.189 0.000 0.848 211 L N 2.901 124.039 121.223 -0.141 0.000 2.333 211 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 211 L C 0.008 176.921 176.870 0.072 0.000 1.010 211 L CA -1.171 53.621 54.840 -0.079 0.000 0.818 211 L CB 1.668 43.756 42.059 0.049 0.000 1.306 211 L HN 0.251 nan 8.230 nan 0.000 0.430 212 L N 2.486 123.659 121.223 -0.083 0.000 2.325 212 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 212 L C -1.072 175.514 176.870 -0.474 0.000 1.023 212 L CA -0.703 53.950 54.840 -0.312 0.000 0.811 212 L CB 1.855 43.590 42.059 -0.540 0.000 1.249 212 L HN 0.507 nan 8.230 nan 0.000 0.431 213 L N 4.874 125.670 121.223 -0.712 0.000 2.298 213 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 213 L C -0.641 175.769 176.870 -0.767 0.000 1.013 213 L CA -0.143 54.168 54.840 -0.882 0.000 0.824 213 L CB 1.102 42.344 42.059 -1.362 0.000 1.221 213 L HN 0.624 nan 8.230 nan 0.000 0.418 214 N N 5.060 123.350 118.700 -0.682 0.000 2.405 214 N HA 0.145 4.885 4.740 -0.000 0.000 0.260 214 N C -0.513 174.812 175.510 -0.307 0.000 1.152 214 N CA -0.075 52.661 53.050 -0.523 0.000 0.948 214 N CB 0.713 39.034 38.487 -0.276 0.000 1.111 214 N HN 0.688 nan 8.380 nan 0.000 0.485 215 M N 5.749 125.145 119.600 -0.339 0.000 3.145 215 M HA 0.304 4.784 4.480 -0.000 0.000 0.254 215 M C -1.582 174.701 176.300 -0.028 0.000 1.264 215 M CA -0.730 54.477 55.300 -0.155 0.000 1.293 215 M CB 0.021 32.552 32.600 -0.114 0.000 1.170 215 M HN 0.055 nan 8.290 nan 0.000 0.572 216 V N 2.878 122.724 119.914 -0.114 0.000 2.432 216 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 216 V C 0.402 176.385 176.094 -0.185 0.000 1.046 216 V CA -0.489 61.709 62.300 -0.170 0.000 0.945 216 V CB 0.864 32.443 31.823 -0.407 0.000 0.992 216 V HN 0.587 nan 8.190 nan 0.000 0.471 217 E N 3.500 123.635 120.200 -0.109 0.000 2.373 217 E HA 0.285 4.635 4.350 -0.000 0.000 0.267 217 E C -0.000 176.458 176.600 -0.236 0.000 1.032 217 E CA -0.195 56.026 56.400 -0.299 0.000 0.889 217 E CB 0.181 29.623 29.700 -0.430 0.000 0.984 217 E HN 0.887 nan 8.360 nan 0.000 0.425 218 H N -0.204 118.869 119.070 0.006 0.000 2.819 218 H HA -0.199 4.357 4.556 -0.000 0.000 0.315 218 H C 0.281 175.620 175.328 0.017 0.000 1.242 218 H CA 0.299 56.358 56.048 0.018 0.000 1.157 218 H CB -1.502 28.270 29.762 0.018 0.000 1.451 218 H HN 0.641 nan 8.280 nan 0.000 0.430 219 G N -0.877 107.958 108.800 0.058 0.000 3.356 219 G HA2 0.615 4.575 3.960 -0.000 0.000 0.178 219 G HA3 0.615 4.575 3.960 -0.000 0.000 0.178 219 G C 0.831 175.890 174.900 0.265 0.000 1.130 219 G CA -0.288 44.879 45.100 0.111 0.000 0.800 219 G HN 0.399 nan 8.290 nan 0.000 0.669 220 A N -0.737 122.435 122.820 0.586 0.000 2.251 220 A HA 0.474 4.794 4.320 -0.000 0.000 0.209 220 A C 0.830 178.522 177.584 0.180 0.000 1.187 220 A CA 0.845 53.042 52.037 0.267 0.000 0.823 220 A CB -0.139 18.941 19.000 0.134 0.000 0.846 220 A HN 0.356 nan 8.150 nan 0.000 0.486 221 T N 2.984 117.654 114.554 0.193 0.000 2.779 221 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 221 T C -2.770 171.956 174.700 0.044 0.000 0.987 221 T CA -1.116 61.051 62.100 0.111 0.000 0.966 221 T CB 1.659 70.606 68.868 0.131 0.000 0.933 221 T HN 0.140 nan 8.240 nan 0.000 0.442 222 P HA 0.143 nan 4.420 nan 0.000 0.269 222 P C -0.383 176.915 177.300 -0.003 0.000 1.209 222 P CA -0.354 62.756 63.100 0.017 0.000 0.776 222 P CB 0.442 32.157 31.700 0.026 0.000 0.876 223 S N 2.231 117.921 115.700 -0.018 0.000 2.457 223 S HA 0.166 4.636 4.470 -0.000 0.000 0.294 223 S C 0.492 175.097 174.600 0.008 0.000 1.201 223 S CA 0.063 58.250 58.200 -0.021 0.000 1.112 223 S CB -0.982 62.197 63.200 -0.035 0.000 1.018 223 S HN 0.243 nan 8.310 nan 0.000 0.511 224 I N 3.194 123.775 120.570 0.019 0.000 2.436 224 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 224 I C 0.584 176.745 176.117 0.072 0.000 1.010 224 I CA -0.459 60.862 61.300 0.034 0.000 1.098 224 I CB 1.988 39.998 38.000 0.016 0.000 1.266 224 I HN 0.548 nan 8.210 nan 0.000 0.434 225 S N 4.512 120.261 115.700 0.081 0.000 2.624 225 S HA 0.471 4.941 4.470 -0.000 0.000 0.263 225 S C 1.292 176.000 174.600 0.181 0.000 1.287 225 S CA -0.060 58.215 58.200 0.125 0.000 0.990 225 S CB 1.516 64.764 63.200 0.079 0.000 0.950 225 S HN 0.728 nan 8.310 nan 0.000 0.561 226 A N 1.841 124.831 122.820 0.282 0.000 1.859 226 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 226 A C 2.494 180.173 177.584 0.157 0.000 1.198 226 A CA 2.276 54.527 52.037 0.356 0.000 0.629 226 A CB -1.881 17.393 19.000 0.457 0.000 0.830 226 A HN 1.486 nan 8.150 nan 0.000 0.446 227 A N -0.625 122.242 122.820 0.078 0.000 1.917 227 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 227 A C 2.073 179.611 177.584 -0.077 0.000 1.182 227 A CA 2.114 54.127 52.037 -0.040 0.000 0.633 227 A CB -0.635 18.360 19.000 -0.008 0.000 0.819 227 A HN 0.720 nan 8.150 nan 0.000 0.448 228 E N -0.424 119.773 120.200 -0.005 0.000 2.106 228 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 228 E C 2.140 178.754 176.600 0.023 0.000 0.984 228 E CA 0.888 57.292 56.400 0.006 0.000 0.806 228 E CB -0.242 29.477 29.700 0.033 0.000 0.750 228 E HN 0.555 nan 8.360 nan 0.000 0.458 229 A N 1.475 124.329 122.820 0.057 0.000 1.933 229 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 229 A C 2.100 179.730 177.584 0.077 0.000 1.175 229 A CA 1.475 53.620 52.037 0.180 0.000 0.628 229 A CB -0.401 18.709 19.000 0.183 0.000 0.814 229 A HN 0.129 nan 8.150 nan 0.000 0.444 230 K N -0.371 119.786 120.400 -0.405 0.000 1.973 230 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 230 K C 2.081 178.500 176.600 -0.302 0.000 1.047 230 K CA 1.751 57.557 56.287 -0.801 0.000 0.937 230 K CB -0.298 31.484 32.500 -1.196 0.000 0.721 230 K HN 0.609 nan 8.250 nan 0.000 0.440 231 E N 0.336 120.410 120.200 -0.209 0.000 2.172 231 E HA -0.271 4.079 4.350 -0.000 0.000 0.213 231 E C 1.864 178.425 176.600 -0.064 0.000 1.051 231 E CA 2.321 58.658 56.400 -0.104 0.000 0.860 231 E CB -0.110 29.549 29.700 -0.067 0.000 0.755 231 E HN 0.368 nan 8.360 nan 0.000 0.462 232 M N -1.530 118.057 119.600 -0.022 0.000 2.460 232 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 232 M C 1.508 177.735 176.300 -0.122 0.000 1.071 232 M CA 1.133 56.412 55.300 -0.036 0.000 1.096 232 M CB 0.395 33.020 32.600 0.042 0.000 1.408 232 M HN 0.421 nan 8.290 nan 0.000 0.463 233 G N 0.526 109.271 108.800 -0.092 0.000 2.138 233 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 233 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 233 G C -0.075 174.760 174.900 -0.109 0.000 0.998 233 G CA -0.694 44.344 45.100 -0.102 0.000 0.668 233 G HN 0.354 nan 8.290 nan 0.000 0.516 234 F N 0.189 120.172 119.950 0.055 0.000 2.496 234 F HA 0.480 5.007 4.527 -0.000 0.000 0.344 234 F C 1.939 177.884 175.800 0.241 0.000 1.155 234 F CA -0.069 57.996 58.000 0.109 0.000 1.302 234 F CB 0.646 39.721 39.000 0.125 0.000 1.159 234 F HN -0.107 nan 8.300 nan 0.000 0.595 235 R N 1.604 122.299 120.500 0.325 0.000 2.316 235 R HA 0.375 4.715 4.340 -0.000 0.000 0.201 235 R C -0.347 175.874 176.300 -0.132 0.000 0.888 235 R CA 0.389 56.593 56.100 0.173 0.000 1.041 235 R CB 0.443 30.769 30.300 0.044 0.000 1.115 235 R HN 0.495 nan 8.270 nan 0.000 0.559 236 I N 0.606 121.048 120.570 -0.214 0.000 2.769 236 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 236 I C -0.959 174.862 176.117 -0.494 0.000 1.128 236 I CA -0.997 60.028 61.300 -0.458 0.000 1.031 236 I CB 3.161 40.950 38.000 -0.351 0.000 1.235 236 I HN -0.183 nan 8.210 nan 0.000 0.423 237 I N 6.351 126.546 120.570 -0.624 0.000 2.498 237 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 237 I C -1.007 174.610 176.117 -0.834 0.000 1.032 237 I CA -0.597 60.287 61.300 -0.693 0.000 1.073 237 I CB 1.517 39.192 38.000 -0.542 0.000 1.251 237 I HN 0.553 nan 8.210 nan 0.000 0.426 238 I N 3.142 123.156 120.570 -0.927 0.000 2.797 238 I HA 0.571 4.741 4.170 -0.000 0.000 0.307 238 I C -1.690 173.884 176.117 -0.905 0.000 1.033 238 I CA -0.673 60.129 61.300 -0.830 0.000 1.071 238 I CB 2.281 39.739 38.000 -0.903 0.000 1.255 238 I HN 0.521 nan 8.210 nan 0.000 0.445 239 F N 2.433 122.291 119.950 -0.154 0.000 2.769 239 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 239 F C -2.075 173.708 175.800 -0.029 0.000 1.285 239 F CA -1.394 56.545 58.000 -0.102 0.000 1.199 239 F CB 0.951 39.906 39.000 -0.075 0.000 1.558 239 F HN 0.273 nan 8.300 nan 0.000 0.583 240 P HA -0.217 nan 4.420 nan 0.000 0.218 240 P C 1.090 178.329 177.300 -0.102 0.000 1.154 240 P CA 1.740 64.826 63.100 -0.023 0.000 0.872 240 P CB 0.011 31.464 31.700 -0.411 0.000 0.790 241 F N -1.862 118.182 119.950 0.157 0.000 2.693 241 F HA 0.369 4.896 4.527 -0.000 0.000 0.303 241 F C 2.073 177.918 175.800 0.075 0.000 1.097 241 F CA -0.689 57.365 58.000 0.090 0.000 1.330 241 F CB -1.492 37.540 39.000 0.054 0.000 1.067 241 F HN -0.127 nan 8.300 nan 0.000 0.565 242 A N 0.249 123.197 122.820 0.212 0.000 2.032 242 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 242 A C 2.377 180.025 177.584 0.106 0.000 1.165 242 A CA 2.125 54.222 52.037 0.100 0.000 0.645 242 A CB -0.669 18.338 19.000 0.012 0.000 0.807 242 A HN 0.315 nan 8.150 nan 0.000 0.453 243 A N -1.314 121.610 122.820 0.173 0.000 1.944 243 A HA 0.349 4.669 4.320 -0.000 0.000 0.207 243 A C 2.034 179.769 177.584 0.252 0.000 1.265 243 A CA 0.773 52.934 52.037 0.207 0.000 0.712 243 A CB -0.524 18.621 19.000 0.242 0.000 0.915 243 A HN 0.464 nan 8.150 nan 0.000 0.470 244 L N 0.215 121.585 121.223 0.246 0.000 1.989 244 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 244 L C 2.496 179.361 176.870 -0.009 0.000 1.071 244 L CA 1.941 56.785 54.840 0.006 0.000 0.749 244 L CB -0.716 41.297 42.059 -0.078 0.000 0.890 244 L HN 0.406 nan 8.230 nan 0.000 0.431 245 G N -0.107 108.720 108.800 0.045 0.000 2.764 245 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 245 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 245 G C -0.653 174.251 174.900 0.007 0.000 1.259 245 G CA 1.305 46.409 45.100 0.006 0.000 0.793 245 G HN 0.364 nan 8.290 nan 0.000 0.633 246 P HA -0.040 nan 4.420 nan 0.000 0.215 246 P C 2.225 179.544 177.300 0.032 0.000 1.153 246 P CA 2.138 65.258 63.100 0.034 0.000 0.853 246 P CB -0.230 31.498 31.700 0.047 0.000 0.788 247 A N -0.762 122.091 122.820 0.056 0.000 1.933 247 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 247 A C 2.296 179.894 177.584 0.024 0.000 1.175 247 A CA 1.773 53.849 52.037 0.065 0.000 0.628 247 A CB -1.697 17.386 19.000 0.138 0.000 0.814 247 A HN 0.030 nan 8.150 nan 0.000 0.444 248 V N -0.194 119.714 119.914 -0.010 0.000 2.270 248 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 248 V C 3.075 179.155 176.094 -0.023 0.000 1.043 248 V CA 1.924 64.204 62.300 -0.034 0.000 1.014 248 V CB -1.367 30.410 31.823 -0.076 0.000 0.645 248 V HN 0.615 nan 8.190 nan 0.000 0.447 249 A N 0.180 122.989 122.820 -0.019 0.000 1.892 249 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 249 A C 2.436 180.015 177.584 -0.008 0.000 1.188 249 A CA 2.552 54.579 52.037 -0.016 0.000 0.631 249 A CB -0.979 18.015 19.000 -0.011 0.000 0.822 249 A HN 0.602 nan 8.150 nan 0.000 0.447 250 A N -0.795 122.025 122.820 0.000 0.000 1.902 250 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 250 A C 2.299 179.884 177.584 0.002 0.000 1.181 250 A CA 1.901 53.940 52.037 0.004 0.000 0.623 250 A CB -0.538 18.469 19.000 0.011 0.000 0.818 250 A HN 0.546 nan 8.150 nan 0.000 0.443 251 M N -1.636 117.966 119.600 0.004 0.000 2.132 251 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 251 M C 2.467 178.765 176.300 -0.003 0.000 1.065 251 M CA 1.311 56.613 55.300 0.003 0.000 1.122 251 M CB -0.379 32.226 32.600 0.008 0.000 1.365 251 M HN 0.393 nan 8.290 nan 0.000 0.411 252 R N 0.657 121.151 120.500 -0.009 0.000 2.080 252 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 252 R C 1.945 178.240 176.300 -0.009 0.000 1.137 252 R CA 1.857 57.950 56.100 -0.012 0.000 0.943 252 R CB -0.262 30.027 30.300 -0.018 0.000 0.846 252 R HN 0.473 nan 8.270 nan 0.000 0.431 253 E N -0.373 119.822 120.200 -0.008 0.000 2.023 253 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 253 E C 1.971 178.568 176.600 -0.006 0.000 1.003 253 E CA 1.327 57.723 56.400 -0.007 0.000 0.809 253 E CB -0.171 29.525 29.700 -0.006 0.000 0.755 253 E HN 0.395 nan 8.360 nan 0.000 0.449 254 A N 1.269 124.086 122.820 -0.004 0.000 1.883 254 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 254 A C 2.165 179.747 177.584 -0.003 0.000 1.186 254 A CA 1.569 53.604 52.037 -0.003 0.000 0.624 254 A CB -0.417 18.582 19.000 -0.002 0.000 0.822 254 A HN 0.156 nan 8.150 nan 0.000 0.444 255 M N -0.433 119.166 119.600 -0.003 0.000 2.108 255 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 255 M C 1.921 178.219 176.300 -0.003 0.000 1.066 255 M CA 1.647 56.946 55.300 -0.002 0.000 1.107 255 M CB -1.493 31.106 32.600 -0.002 0.000 1.356 255 M HN 0.556 nan 8.290 nan 0.000 0.406 256 E N -0.039 120.159 120.200 -0.005 0.000 2.072 256 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 256 E C 2.062 178.660 176.600 -0.004 0.000 0.985 256 E CA 1.156 57.553 56.400 -0.005 0.000 0.801 256 E CB -0.160 29.536 29.700 -0.007 0.000 0.750 256 E HN 0.448 nan 8.360 nan 0.000 0.452 257 K N 0.919 121.316 120.400 -0.005 0.000 2.063 257 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 257 K C 2.200 178.798 176.600 -0.004 0.000 1.048 257 K CA 0.941 57.226 56.287 -0.004 0.000 0.928 257 K CB -0.088 32.410 32.500 -0.004 0.000 0.713 257 K HN 0.037 nan 8.250 nan 0.000 0.442 258 L N 1.901 123.122 121.223 -0.003 0.000 2.046 258 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 258 L C 2.120 178.989 176.870 -0.002 0.000 1.077 258 L CA 1.848 56.686 54.840 -0.002 0.000 0.747 258 L CB -0.591 41.467 42.059 -0.002 0.000 0.896 258 L HN 0.108 nan 8.230 nan 0.000 0.432 259 K N -0.413 119.985 120.400 -0.002 0.000 2.103 259 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 259 K C 2.268 178.867 176.600 -0.002 0.000 1.048 259 K CA 1.475 57.761 56.287 -0.002 0.000 0.930 259 K CB -0.027 32.471 32.500 -0.002 0.000 0.716 259 K HN 0.410 nan 8.250 nan 0.000 0.444 260 R N -0.045 120.454 120.500 -0.003 0.000 2.093 260 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 260 R C 1.077 177.375 176.300 -0.002 0.000 1.101 260 R CA 1.331 57.430 56.100 -0.003 0.000 0.979 260 R CB 0.112 30.410 30.300 -0.003 0.000 0.877 260 R HN 0.157 nan 8.270 nan 0.000 0.441 261 D N -1.844 118.554 120.400 -0.002 0.000 2.449 261 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 261 D C 0.981 177.280 176.300 -0.002 0.000 1.094 261 D CA 0.692 54.691 54.000 -0.002 0.000 0.846 261 D CB 0.926 41.725 40.800 -0.003 0.000 1.003 261 D HN 0.301 nan 8.370 nan 0.000 0.504 262 G N 1.475 110.274 108.800 -0.001 0.000 2.180 262 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 262 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 262 G C 0.203 175.103 174.900 -0.001 0.000 0.989 262 G CA 0.791 45.891 45.100 -0.001 0.000 0.692 262 G HN 0.384 nan 8.290 nan 0.000 0.526 263 I N -0.988 119.581 120.570 -0.002 0.000 2.680 263 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 263 I C -1.818 174.297 176.117 -0.004 0.000 1.244 263 I CA -2.170 59.128 61.300 -0.003 0.000 1.042 263 I CB 1.738 39.737 38.000 -0.003 0.000 1.277 263 I HN -0.119 nan 8.210 nan 0.000 0.423 264 P HA 0.068 nan 4.420 nan 0.000 0.216 264 P C 0.732 178.028 177.300 -0.007 0.000 1.150 264 P CA 1.559 64.656 63.100 -0.006 0.000 0.837 264 P CB 0.075 31.770 31.700 -0.008 0.000 0.786 265 G N -0.535 108.260 108.800 -0.008 0.000 2.295 265 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 265 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 265 G C -0.031 174.862 174.900 -0.011 0.000 1.055 265 G CA -0.277 44.818 45.100 -0.009 0.000 0.922 265 G HN 0.294 nan 8.290 nan 0.000 0.503 266 L N -0.047 121.167 121.223 -0.015 0.000 2.514 266 L HA 0.122 4.462 4.340 -0.000 0.000 0.280 266 L C 1.157 178.015 176.870 -0.020 0.000 1.223 266 L CA -0.054 54.774 54.840 -0.019 0.000 0.864 266 L CB 0.367 42.410 42.059 -0.027 0.000 1.118 266 L HN 0.463 nan 8.230 nan 0.000 0.494 267 D N 1.847 122.235 120.400 -0.019 0.000 2.506 267 D HA -0.118 4.522 4.640 -0.000 0.000 0.234 267 D C 1.064 177.351 176.300 -0.023 0.000 1.143 267 D CA 0.011 54.000 54.000 -0.018 0.000 0.871 267 D CB 0.897 41.687 40.800 -0.017 0.000 1.190 267 D HN 0.418 nan 8.370 nan 0.000 0.459 268 K N 2.904 123.292 120.400 -0.019 0.000 2.228 268 K HA -0.255 4.065 4.320 -0.000 0.000 0.205 268 K C 1.536 178.121 176.600 -0.026 0.000 1.045 268 K CA 1.896 58.171 56.287 -0.020 0.000 0.931 268 K CB -0.075 32.416 32.500 -0.015 0.000 0.727 268 K HN 0.596 nan 8.250 nan 0.000 0.458 269 E N 0.049 120.233 120.200 -0.027 0.000 2.358 269 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 269 E C 0.024 176.598 176.600 -0.044 0.000 1.010 269 E CA 0.412 56.794 56.400 -0.030 0.000 0.856 269 E CB 0.067 29.753 29.700 -0.024 0.000 0.795 269 E HN 0.429 nan 8.360 nan 0.000 0.504 270 M N 3.230 122.800 119.600 -0.051 0.000 3.512 270 M HA 0.112 4.592 4.480 -0.000 0.000 0.231 270 M C 0.132 176.376 176.300 -0.093 0.000 1.345 270 M CA -0.157 55.098 55.300 -0.075 0.000 1.504 270 M CB 0.216 32.776 32.600 -0.067 0.000 1.074 270 M HN -0.064 nan 8.290 nan 0.000 0.615 271 T N -1.776 112.720 114.554 -0.095 0.000 2.766 271 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 271 T C -1.849 172.725 174.700 -0.211 0.000 1.024 271 T CA -1.207 60.827 62.100 -0.110 0.000 1.018 271 T CB 0.481 69.304 68.868 -0.074 0.000 1.002 271 T HN 0.157 nan 8.240 nan 0.000 0.532 272 P HA -0.111 nan 4.420 nan 0.000 0.214 272 P C 1.739 178.593 177.300 -0.744 0.000 1.163 272 P CA 1.156 63.908 63.100 -0.580 0.000 0.883 272 P CB -0.072 31.481 31.700 -0.245 0.000 0.788 273 Q N -1.371 118.309 119.800 -0.199 0.000 2.133 273 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 273 Q C 2.220 178.174 176.000 -0.077 0.000 0.991 273 Q CA 1.699 57.496 55.803 -0.011 0.000 0.867 273 Q CB -1.000 27.755 28.738 0.028 0.000 0.911 273 Q HN 0.193 nan 8.270 nan 0.000 0.417 274 M N -0.226 119.295 119.600 -0.131 0.000 2.067 274 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 274 M C 1.709 177.935 176.300 -0.123 0.000 1.069 274 M CA 1.585 56.826 55.300 -0.099 0.000 1.117 274 M CB -0.520 32.024 32.600 -0.093 0.000 1.334 274 M HN 0.276 nan 8.290 nan 0.000 0.407 275 L N -0.143 120.935 121.223 -0.242 0.000 2.012 275 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 275 L C 2.500 179.296 176.870 -0.124 0.000 1.073 275 L CA 2.008 56.703 54.840 -0.242 0.000 0.748 275 L CB -1.831 39.993 42.059 -0.392 0.000 0.891 275 L HN 0.325 nan 8.230 nan 0.000 0.431 276 F N -0.272 119.665 119.950 -0.022 0.000 2.234 276 F HA -0.172 4.355 4.527 0.000 0.000 0.299 276 F C 2.743 178.519 175.800 -0.041 0.000 1.087 276 F CA 0.385 58.366 58.000 -0.031 0.000 1.340 276 F CB -0.314 38.666 39.000 -0.033 0.000 1.031 276 F HN 0.026 nan 8.300 nan 0.000 0.500 277 R N 0.273 120.841 120.500 0.114 0.000 2.115 277 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 277 R C 2.063 178.379 176.300 0.026 0.000 1.111 277 R CA 0.913 57.042 56.100 0.047 0.000 0.976 277 R CB -0.459 29.852 30.300 0.018 0.000 0.870 277 R HN 0.119 nan 8.270 nan 0.000 0.445 278 V N -0.419 119.506 119.914 0.019 0.000 2.688 278 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 278 V C 1.222 177.328 176.094 0.020 0.000 1.084 278 V CA 1.146 63.453 62.300 0.011 0.000 1.103 278 V CB -0.229 31.593 31.823 -0.001 0.000 0.688 278 V HN 0.437 nan 8.190 nan 0.000 0.480 279 C N 1.127 120.454 119.300 0.046 0.000 2.352 279 C HA 0.592 5.052 4.460 -0.000 0.000 0.321 279 C C 1.708 176.707 174.990 0.015 0.000 1.407 279 C CA -0.201 58.840 59.018 0.037 0.000 1.783 279 C CB -1.232 26.553 27.740 0.076 0.000 2.698 279 C HN 0.794 nan 8.230 nan 0.000 0.555 280 G N 1.429 110.230 108.800 0.002 0.000 2.160 280 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 280 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 280 G C 0.769 175.642 174.900 -0.044 0.000 1.008 280 G CA 0.669 45.757 45.100 -0.021 0.000 0.724 280 G HN 0.610 nan 8.290 nan 0.000 0.514 281 L N -0.046 121.157 121.223 -0.034 0.000 2.017 281 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 281 L C 2.316 179.099 176.870 -0.145 0.000 1.073 281 L CA 2.956 57.742 54.840 -0.090 0.000 0.745 281 L CB -0.297 41.748 42.059 -0.023 0.000 0.894 281 L HN 0.195 nan 8.230 nan 0.000 0.432 282 D N -0.308 120.037 120.400 -0.091 0.000 2.092 282 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 282 D C 2.067 178.310 176.300 -0.095 0.000 0.994 282 D CA 1.643 55.589 54.000 -0.091 0.000 0.828 282 D CB -0.182 40.588 40.800 -0.049 0.000 0.963 282 D HN 0.521 nan 8.370 nan 0.000 0.450 283 E N 0.820 120.979 120.200 -0.070 0.000 2.085 283 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 283 E C 1.963 178.517 176.600 -0.076 0.000 0.994 283 E CA 1.529 57.895 56.400 -0.058 0.000 0.801 283 E CB -0.313 29.364 29.700 -0.038 0.000 0.743 283 E HN -0.001 nan 8.360 nan 0.000 0.453 284 S N -0.262 115.373 115.700 -0.107 0.000 2.368 284 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 284 S C 1.923 176.424 174.600 -0.164 0.000 1.030 284 S CA 1.481 59.611 58.200 -0.117 0.000 0.999 284 S CB -0.288 62.827 63.200 -0.141 0.000 0.844 284 S HN 0.338 nan 8.310 nan 0.000 0.459 285 M N 0.931 120.345 119.600 -0.310 0.000 2.202 285 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 285 M C 2.291 178.534 176.300 -0.096 0.000 1.063 285 M CA 1.202 56.265 55.300 -0.395 0.000 1.097 285 M CB -0.289 32.007 32.600 -0.507 0.000 1.382 285 M HN 0.162 nan 8.290 nan 0.000 0.413 286 K N 0.270 120.626 120.400 -0.072 0.000 2.148 286 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 286 K C 1.723 178.326 176.600 0.006 0.000 1.050 286 K CA 1.068 57.343 56.287 -0.020 0.000 0.942 286 K CB 0.017 32.502 32.500 -0.024 0.000 0.724 286 K HN 0.187 nan 8.250 nan 0.000 0.446 287 V N 1.401 121.316 119.914 0.002 0.000 2.343 287 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 287 V C 1.897 178.019 176.094 0.048 0.000 1.051 287 V CA 2.164 64.475 62.300 0.018 0.000 1.036 287 V CB -0.478 31.351 31.823 0.010 0.000 0.654 287 V HN 0.415 nan 8.190 nan 0.000 0.451 288 D N 0.137 120.593 120.400 0.094 0.000 2.088 288 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 288 D C 2.195 178.551 176.300 0.094 0.000 0.983 288 D CA 1.723 55.805 54.000 0.136 0.000 0.846 288 D CB -0.361 40.627 40.800 0.314 0.000 0.992 288 D HN 0.284 nan 8.370 nan 0.000 0.448 289 A N -0.130 122.756 122.820 0.111 0.000 1.957 289 A HA -0.408 3.912 4.320 -0.000 0.000 0.224 289 A C 2.165 179.774 177.584 0.041 0.000 1.287 289 A CA 2.621 54.700 52.037 0.070 0.000 0.682 289 A CB -1.110 17.928 19.000 0.065 0.000 0.833 289 A HN 0.508 nan 8.150 nan 0.000 0.482 290 Q N -1.671 118.150 119.800 0.035 0.000 2.083 290 Q HA 0.079 4.419 4.340 -0.000 0.000 0.198 290 Q C 2.345 178.356 176.000 0.019 0.000 0.969 290 Q CA 1.128 56.944 55.803 0.022 0.000 0.838 290 Q CB -0.274 28.473 28.738 0.016 0.000 0.900 290 Q HN 0.719 nan 8.270 nan 0.000 0.436 291 A N -0.268 122.566 122.820 0.022 0.000 2.209 291 A HA 0.178 4.498 4.320 -0.000 0.000 0.212 291 A C 1.406 178.998 177.584 0.014 0.000 1.158 291 A CA 1.108 53.155 52.037 0.016 0.000 0.742 291 A CB -0.218 18.792 19.000 0.017 0.000 0.790 291 A HN 0.498 nan 8.150 nan 0.000 0.472 292 G N -2.316 106.494 108.800 0.017 0.000 2.159 292 G HA2 0.070 4.030 3.960 -0.000 0.000 0.170 292 G HA3 0.070 4.030 3.960 -0.000 0.000 0.170 292 G C 0.611 175.517 174.900 0.010 0.000 1.007 292 G CA -0.008 45.099 45.100 0.011 0.000 0.672 292 G HN 1.309 nan 8.290 nan 0.000 0.507 293 G N -0.231 108.580 108.800 0.019 0.000 2.432 293 G HA2 0.571 4.531 3.960 -0.000 0.000 0.239 293 G HA3 0.571 4.531 3.960 -0.000 0.000 0.239 293 G C 1.021 175.921 174.900 0.000 0.000 1.291 293 G CA 0.579 45.685 45.100 0.011 0.000 0.863 293 G HN 1.395 nan 8.290 nan 0.000 0.560 294 A N 1.713 124.509 122.820 -0.040 0.000 2.288 294 A HA 0.539 4.859 4.320 -0.000 0.000 0.216 294 A C 2.326 179.838 177.584 -0.121 0.000 1.199 294 A CA 1.201 53.207 52.037 -0.052 0.000 0.891 294 A CB 0.043 19.013 19.000 -0.050 0.000 0.923 294 A HN 1.229 nan 8.150 nan 0.000 0.500 295 A N -0.962 121.712 122.820 -0.243 0.000 2.178 295 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 295 A C 1.030 178.147 177.584 -0.778 0.000 1.157 295 A CA 0.975 52.689 52.037 -0.540 0.000 0.689 295 A CB -0.671 17.875 19.000 -0.757 0.000 0.787 295 A HN 0.504 nan 8.150 nan 0.000 0.465 296 F N -0.351 119.593 119.950 -0.010 0.000 2.764 296 F HA 0.195 4.722 4.527 -0.000 0.000 0.310 296 F C -0.378 175.420 175.800 -0.003 0.000 1.124 296 F CA -1.239 56.757 58.000 -0.007 0.000 1.252 296 F CB 0.378 39.373 39.000 -0.008 0.000 1.010 296 F HN -0.082 nan 8.300 nan 0.000 0.518 297 D N 1.557 122.003 120.400 0.077 0.000 2.662 297 D HA 0.122 4.762 4.640 -0.000 0.000 0.233 297 D C 1.164 177.504 176.300 0.066 0.000 1.129 297 D CA 1.425 55.458 54.000 0.056 0.000 0.851 297 D CB 0.495 41.303 40.800 0.015 0.000 1.152 297 D HN 0.569 nan 8.370 nan 0.000 0.507 298 G N 2.353 111.190 108.800 0.063 0.000 2.350 298 G HA2 0.162 4.122 3.960 -0.000 0.000 0.298 298 G HA3 0.162 4.122 3.960 -0.000 0.000 0.298 298 G C 0.671 175.608 174.900 0.061 0.000 1.037 298 G CA 0.579 45.709 45.100 0.050 0.000 1.074 298 G HN 1.207 nan 8.290 nan 0.000 0.511 299 G N -2.847 106.003 108.800 0.083 0.000 2.707 299 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 299 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 299 G C 0.345 175.308 174.900 0.105 0.000 1.315 299 G CA 0.373 45.518 45.100 0.075 0.000 0.832 299 G HN 1.947 nan 8.290 nan 0.000 0.573 300 V N -2.860 117.110 119.914 0.092 0.000 3.078 300 V HA 0.412 4.532 4.120 -0.000 0.000 0.344 300 V C 0.029 176.173 176.094 0.083 0.000 1.409 300 V CA 0.242 62.607 62.300 0.110 0.000 1.146 300 V CB 0.391 32.294 31.823 0.134 0.000 1.126 300 V HN 0.646 nan 8.190 nan 0.000 0.513 301 D N 1.110 121.547 120.400 0.061 0.000 2.277 301 D HA 0.644 5.284 4.640 -0.000 0.000 0.250 301 D C -0.209 176.115 176.300 0.041 0.000 1.032 301 D CA -0.272 53.756 54.000 0.047 0.000 0.947 301 D CB 2.918 43.737 40.800 0.033 0.000 1.159 301 D HN 0.200 nan 8.370 nan 0.000 0.460 302 L N 0.000 121.243 121.223 0.033 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.857 54.840 0.029 0.000 0.813 302 L CB 0.000 42.076 42.059 0.028 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502