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_D 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 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 M N 1.337 120.943 119.600 0.010 0.000 2.359 3 M HA 0.604 5.087 4.480 0.006 0.000 0.322 3 M C -0.576 175.731 176.300 0.013 0.000 1.166 3 M CA -0.631 54.675 55.300 0.010 0.000 1.067 3 M CB 1.477 34.083 32.600 0.010 0.000 1.523 3 M HN 0.125 nan 8.290 nan 0.000 0.467 4 V N 0.948 120.869 119.914 0.012 0.000 2.769 4 V HA 0.621 4.745 4.120 0.006 0.000 0.312 4 V C -0.484 175.620 176.094 0.018 0.000 1.061 4 V CA -0.529 61.780 62.300 0.015 0.000 0.931 4 V CB 2.330 34.161 31.823 0.013 0.000 1.010 4 V HN 0.868 nan 8.190 nan 0.000 0.433 5 T N 1.972 116.539 114.554 0.023 0.000 2.900 5 T HA 0.601 4.954 4.350 0.006 0.000 0.295 5 T C 0.791 175.508 174.700 0.029 0.000 1.044 5 T CA 0.336 62.453 62.100 0.028 0.000 0.995 5 T CB 1.806 70.696 68.868 0.038 0.000 1.072 5 T HN 0.849 nan 8.240 nan 0.000 0.473 6 A N 2.654 125.492 122.820 0.030 0.000 2.119 6 A HA 0.315 4.639 4.320 0.006 0.000 0.217 6 A C 2.422 180.030 177.584 0.039 0.000 1.153 6 A CA 1.623 53.678 52.037 0.031 0.000 0.692 6 A CB -0.902 18.114 19.000 0.028 0.000 0.799 6 A HN 1.077 nan 8.150 nan 0.000 0.458 7 A N -0.290 122.560 122.820 0.051 0.000 1.948 7 A HA -0.166 4.157 4.320 0.006 0.000 0.220 7 A C 2.281 179.891 177.584 0.044 0.000 1.177 7 A CA 2.468 54.540 52.037 0.059 0.000 0.636 7 A CB -1.185 17.860 19.000 0.075 0.000 0.815 7 A HN 0.463 nan 8.150 nan 0.000 0.449 8 T N 0.327 114.904 114.554 0.038 0.000 2.737 8 T HA -0.100 4.254 4.350 0.006 0.000 0.265 8 T C 2.152 176.869 174.700 0.027 0.000 1.038 8 T CA 1.807 63.926 62.100 0.032 0.000 1.144 8 T CB -0.403 68.482 68.868 0.029 0.000 0.866 8 T HN 0.677 nan 8.240 nan 0.000 0.434 9 S N 1.380 117.095 115.700 0.026 0.000 2.478 9 S HA 0.157 4.631 4.470 0.006 0.000 0.222 9 S C 1.858 176.471 174.600 0.020 0.000 1.008 9 S CA -0.066 58.148 58.200 0.022 0.000 0.928 9 S CB -0.392 62.821 63.200 0.021 0.000 0.781 9 S HN 0.226 nan 8.310 nan 0.000 0.518 10 L N 2.423 123.658 121.223 0.021 0.000 2.093 10 L HA 0.166 4.509 4.340 0.006 0.000 0.208 10 L C 2.474 179.351 176.870 0.012 0.000 1.085 10 L CA 1.569 56.418 54.840 0.014 0.000 0.755 10 L CB -0.594 41.476 42.059 0.018 0.000 0.904 10 L HN 0.228 nan 8.230 nan 0.000 0.435 11 R N -0.721 119.791 120.500 0.020 0.000 2.073 11 R HA -0.118 4.226 4.340 0.006 0.000 0.234 11 R C 2.328 178.640 176.300 0.020 0.000 1.134 11 R CA 1.276 57.388 56.100 0.021 0.000 0.952 11 R CB -0.177 30.140 30.300 0.028 0.000 0.850 11 R HN 0.285 nan 8.270 nan 0.000 0.433 12 R N 0.251 120.764 120.500 0.022 0.000 2.127 12 R HA -0.116 4.227 4.340 0.006 0.000 0.238 12 R C 2.118 178.431 176.300 0.022 0.000 1.134 12 R CA 1.435 57.549 56.100 0.022 0.000 0.975 12 R CB -0.673 29.640 30.300 0.022 0.000 0.865 12 R HN 0.352 nan 8.270 nan 0.000 0.447 13 A N 1.115 123.946 122.820 0.018 0.000 1.970 13 A HA 0.027 4.351 4.320 0.006 0.000 0.216 13 A C 2.140 179.734 177.584 0.016 0.000 1.170 13 A CA 0.640 52.688 52.037 0.018 0.000 0.645 13 A CB -0.206 18.802 19.000 0.014 0.000 0.816 13 A HN 0.176 nan 8.150 nan 0.000 0.447 14 L N -0.845 120.382 121.223 0.006 0.000 2.591 14 L HA 0.068 4.412 4.340 0.006 0.000 0.228 14 L C 1.908 178.789 176.870 0.018 0.000 1.133 14 L CA 0.314 55.153 54.840 -0.001 0.000 0.880 14 L CB -0.070 41.974 42.059 -0.026 0.000 1.033 14 L HN 0.436 nan 8.230 nan 0.000 0.450 15 E N -0.497 119.718 120.200 0.026 0.000 2.216 15 E HA -0.011 4.342 4.350 0.006 0.000 0.192 15 E C 0.814 177.435 176.600 0.035 0.000 0.973 15 E CA -0.188 56.233 56.400 0.034 0.000 0.851 15 E CB 0.339 30.058 29.700 0.033 0.000 0.804 15 E HN 0.255 nan 8.360 nan 0.000 0.477 16 N N 2.209 120.928 118.700 0.032 0.000 2.452 16 N HA -0.017 4.727 4.740 0.006 0.000 0.266 16 N C -1.795 173.740 175.510 0.041 0.000 1.209 16 N CA -0.881 52.190 53.050 0.035 0.000 0.929 16 N CB 1.098 39.606 38.487 0.035 0.000 1.063 16 N HN -0.030 nan 8.380 nan 0.000 0.472 17 P HA 0.039 nan 4.420 nan 0.000 0.242 17 P C -0.301 177.031 177.300 0.053 0.000 1.197 17 P CA 0.569 63.696 63.100 0.045 0.000 0.765 17 P CB 0.634 32.356 31.700 0.038 0.000 0.936 18 D N -0.207 120.226 120.400 0.054 0.000 2.369 18 D HA -0.034 4.609 4.640 0.006 0.000 0.231 18 D C 0.957 177.316 176.300 0.099 0.000 0.967 18 D CA 0.666 54.703 54.000 0.062 0.000 0.905 18 D CB -0.749 40.077 40.800 0.044 0.000 1.044 18 D HN 0.155 nan 8.370 nan 0.000 0.487 19 S N 0.346 116.100 115.700 0.091 0.000 2.549 19 S HA 0.161 4.635 4.470 0.006 0.000 0.286 19 S C -0.242 174.460 174.600 0.170 0.000 1.314 19 S CA -0.619 57.648 58.200 0.111 0.000 1.062 19 S CB 0.179 63.421 63.200 0.070 0.000 0.865 19 S HN 0.082 nan 8.310 nan 0.000 0.498 20 F N 2.803 122.767 119.950 0.023 0.000 2.495 20 F HA 0.696 5.226 4.527 0.006 0.000 0.327 20 F C -0.943 174.873 175.800 0.027 0.000 1.103 20 F CA -1.578 56.436 58.000 0.024 0.000 0.949 20 F CB 1.189 40.210 39.000 0.035 0.000 1.142 20 F HN 0.573 nan 8.300 nan 0.000 0.457 21 I N 6.353 126.498 120.570 -0.708 0.000 2.355 21 I HA 0.343 4.516 4.170 0.006 0.000 0.288 21 I C -1.019 174.751 176.117 -0.580 0.000 0.999 21 I CA -0.536 60.490 61.300 -0.456 0.000 1.163 21 I CB 1.545 39.375 38.000 -0.284 0.000 1.316 21 I HN 0.292 nan 8.210 nan 0.000 0.454 22 V N 6.462 126.240 119.914 -0.228 0.000 2.350 22 V HA 0.726 4.849 4.120 0.006 0.000 0.276 22 V C 0.145 176.261 176.094 0.036 0.000 1.028 22 V CA -0.464 61.810 62.300 -0.043 0.000 0.860 22 V CB 1.220 33.186 31.823 0.239 0.000 0.990 22 V HN 0.775 nan 8.190 nan 0.000 0.453 23 A N 7.759 130.550 122.820 -0.049 0.000 2.410 23 A HA 0.842 5.165 4.320 0.006 0.000 0.289 23 A C -2.959 174.614 177.584 -0.019 0.000 1.200 23 A CA -1.643 50.361 52.037 -0.055 0.000 0.751 23 A CB 1.355 20.312 19.000 -0.072 0.000 1.161 23 A HN 0.596 nan 8.150 nan 0.000 0.459 24 P HA 0.340 nan 4.420 nan 0.000 0.275 24 P C 0.457 177.776 177.300 0.032 0.000 1.228 24 P CA 0.065 63.096 63.100 -0.114 0.000 0.786 24 P CB 1.089 32.447 31.700 -0.571 0.000 0.927 25 G N 1.778 110.660 108.800 0.135 0.000 2.356 25 G HA2 0.473 4.437 3.960 0.006 0.000 0.300 25 G HA3 0.473 4.437 3.960 0.006 0.000 0.300 25 G C -0.091 174.885 174.900 0.125 0.000 1.107 25 G CA -0.345 44.877 45.100 0.203 0.000 0.960 25 G HN 0.449 nan 8.290 nan 0.000 0.418 26 V N 1.917 121.860 119.914 0.047 0.000 2.834 26 V HA 0.737 4.861 4.120 0.006 0.000 0.313 26 V C 0.360 176.484 176.094 0.050 0.000 1.060 26 V CA -0.842 61.468 62.300 0.017 0.000 0.989 26 V CB 1.412 33.184 31.823 -0.086 0.000 1.041 26 V HN 0.840 nan 8.190 nan 0.000 0.459 27 Y N 0.247 120.534 120.300 -0.021 0.000 2.610 27 Y HA 0.609 5.164 4.550 0.009 0.000 0.254 27 Y C -0.147 175.734 175.900 -0.033 0.000 1.110 27 Y CA -0.169 57.917 58.100 -0.023 0.000 1.238 27 Y CB 0.267 38.741 38.460 0.025 0.000 1.322 27 Y HN 0.815 nan 8.280 nan 0.000 0.547 28 D N -1.070 119.085 120.400 -0.408 0.000 2.792 28 D HA 0.169 4.813 4.640 0.006 0.000 0.335 28 D C 1.126 177.271 176.300 -0.258 0.000 1.353 28 D CA -0.151 53.682 54.000 -0.278 0.000 0.839 28 D CB 0.634 41.273 40.800 -0.268 0.000 1.396 28 D HN 0.053 nan 8.370 nan 0.000 0.479 29 G N -0.109 108.592 108.800 -0.166 0.000 2.440 29 G HA2 -0.170 3.794 3.960 0.006 0.000 0.218 29 G HA3 -0.170 3.794 3.960 0.006 0.000 0.218 29 G C 1.529 176.351 174.900 -0.130 0.000 1.154 29 G CA 1.189 46.217 45.100 -0.120 0.000 0.767 29 G HN 0.350 nan 8.290 nan 0.000 0.552 30 L N 1.146 122.272 121.223 -0.162 0.000 2.023 30 L HA -0.059 4.285 4.340 0.006 0.000 0.205 30 L C 3.371 180.153 176.870 -0.147 0.000 1.073 30 L CA 1.471 56.236 54.840 -0.126 0.000 0.745 30 L CB -0.420 41.580 42.059 -0.098 0.000 0.900 30 L HN 0.394 nan 8.230 nan 0.000 0.435 31 S N 0.090 115.628 115.700 -0.270 0.000 2.407 31 S HA -0.269 4.205 4.470 0.006 0.000 0.235 31 S C 2.042 176.562 174.600 -0.134 0.000 1.036 31 S CA 1.139 59.204 58.200 -0.226 0.000 1.013 31 S CB -0.682 62.254 63.200 -0.439 0.000 0.820 31 S HN 0.401 nan 8.310 nan 0.000 0.476 32 A N 2.140 124.872 122.820 -0.147 0.000 1.929 32 A HA 0.080 4.404 4.320 0.006 0.000 0.216 32 A C 2.369 179.928 177.584 -0.041 0.000 1.176 32 A CA 0.753 52.738 52.037 -0.086 0.000 0.628 32 A CB -0.373 18.570 19.000 -0.096 0.000 0.816 32 A HN 0.368 nan 8.150 nan 0.000 0.444 33 R N -0.382 120.091 120.500 -0.045 0.000 2.092 33 R HA -0.031 4.313 4.340 0.006 0.000 0.231 33 R C 2.070 178.372 176.300 0.004 0.000 1.119 33 R CA 1.295 57.384 56.100 -0.018 0.000 0.970 33 R CB -0.965 29.323 30.300 -0.021 0.000 0.864 33 R HN 0.428 nan 8.270 nan 0.000 0.440 34 V N 1.032 120.946 119.914 0.001 0.000 2.283 34 V HA -0.160 3.963 4.120 0.006 0.000 0.243 34 V C 2.498 178.635 176.094 0.072 0.000 1.039 34 V CA 1.818 64.134 62.300 0.027 0.000 1.016 34 V CB -0.765 31.070 31.823 0.019 0.000 0.650 34 V HN 0.295 nan 8.190 nan 0.000 0.449 35 A N -0.501 122.364 122.820 0.074 0.000 1.972 35 A HA -0.159 4.164 4.320 0.006 0.000 0.219 35 A C 2.107 179.828 177.584 0.227 0.000 1.169 35 A CA 1.594 53.730 52.037 0.164 0.000 0.635 35 A CB -0.506 18.513 19.000 0.031 0.000 0.810 35 A HN 0.396 nan 8.150 nan 0.000 0.446 36 L N 0.119 121.412 121.223 0.116 0.000 1.976 36 L HA -0.131 4.213 4.340 0.006 0.000 0.209 36 L C 2.785 179.700 176.870 0.075 0.000 1.071 36 L CA 2.377 57.275 54.840 0.097 0.000 0.746 36 L CB -1.132 40.955 42.059 0.047 0.000 0.890 36 L HN 0.352 nan 8.230 nan 0.000 0.432 37 S N -0.408 115.323 115.700 0.052 0.000 2.420 37 S HA -0.227 4.246 4.470 0.006 0.000 0.237 37 S C 1.965 176.577 174.600 0.020 0.000 1.023 37 S CA 1.115 59.333 58.200 0.029 0.000 0.991 37 S CB -0.492 62.721 63.200 0.022 0.000 0.792 37 S HN 0.526 nan 8.310 nan 0.000 0.488 38 A N 0.212 123.064 122.820 0.054 0.000 2.167 38 A HA 0.462 4.786 4.320 0.006 0.000 0.214 38 A C 1.713 179.197 177.584 -0.167 0.000 1.151 38 A CA 0.990 53.022 52.037 -0.009 0.000 0.735 38 A CB -0.554 18.504 19.000 0.098 0.000 0.802 38 A HN 0.972 nan 8.150 nan 0.000 0.467 39 G N -2.272 106.474 108.800 -0.090 0.000 2.154 39 G HA2 -0.178 3.785 3.960 0.006 0.000 0.186 39 G HA3 -0.178 3.785 3.960 0.006 0.000 0.186 39 G C -0.010 174.793 174.900 -0.161 0.000 1.000 39 G CA -0.251 44.771 45.100 -0.130 0.000 0.664 39 G HN 0.273 nan 8.290 nan 0.000 0.513 40 F N 1.505 121.463 119.950 0.014 0.000 2.553 40 F HA 0.306 4.838 4.527 0.008 0.000 0.356 40 F C 1.213 177.024 175.800 0.017 0.000 1.142 40 F CA 0.485 58.498 58.000 0.022 0.000 1.322 40 F CB 0.683 39.701 39.000 0.029 0.000 1.126 40 F HN 0.024 nan 8.300 nan 0.000 0.599 41 D N 2.118 122.646 120.400 0.213 0.000 2.388 41 D HA 0.365 5.009 4.640 0.006 0.000 0.221 41 D C -0.185 176.175 176.300 0.100 0.000 1.133 41 D CA 0.275 54.345 54.000 0.116 0.000 0.831 41 D CB 0.468 41.314 40.800 0.077 0.000 0.962 41 D HN 0.440 nan 8.370 nan 0.000 0.502 42 A N 0.659 123.553 122.820 0.124 0.000 2.565 42 A HA 0.568 4.891 4.320 0.006 0.000 0.298 42 A C -1.423 176.191 177.584 0.050 0.000 1.062 42 A CA -0.700 51.376 52.037 0.065 0.000 0.723 42 A CB 0.872 19.888 19.000 0.027 0.000 1.282 42 A HN 0.082 nan 8.150 nan 0.000 0.400 43 L N 0.974 122.219 121.223 0.037 0.000 2.319 43 L HA 0.696 5.039 4.340 0.006 0.000 0.267 43 L C -0.760 176.163 176.870 0.087 0.000 1.011 43 L CA -0.955 53.901 54.840 0.027 0.000 0.818 43 L CB 1.724 43.782 42.059 -0.001 0.000 1.316 43 L HN 0.756 nan 8.230 nan 0.000 0.432 44 Y N 2.058 122.327 120.300 -0.050 0.000 2.328 44 Y HA 0.477 5.029 4.550 0.004 0.000 0.333 44 Y C -0.359 175.543 175.900 0.003 0.000 0.958 44 Y CA -1.130 56.956 58.100 -0.024 0.000 1.167 44 Y CB 1.655 40.082 38.460 -0.056 0.000 1.151 44 Y HN 0.562 nan 8.280 nan 0.000 0.470 45 M N 7.178 126.488 119.600 -0.482 0.000 2.193 45 M HA 0.143 4.626 4.480 0.006 0.000 0.342 45 M C -0.092 175.747 176.300 -0.768 0.000 1.413 45 M CA 0.015 55.042 55.300 -0.454 0.000 1.191 45 M CB 0.178 32.621 32.600 -0.260 0.000 1.633 45 M HN 0.868 nan 8.290 nan 0.000 0.458 46 T N 3.412 117.638 114.554 -0.546 0.000 2.870 46 T HA 0.278 4.632 4.350 0.006 0.000 0.300 46 T C 1.297 175.966 174.700 -0.052 0.000 0.989 46 T CA 0.307 62.221 62.100 -0.310 0.000 1.139 46 T CB 1.022 69.884 68.868 -0.009 0.000 0.920 46 T HN 0.875 nan 8.240 nan 0.000 0.537 47 G N 3.594 112.422 108.800 0.047 0.000 2.433 47 G HA2 -0.082 3.882 3.960 0.006 0.000 0.216 47 G HA3 -0.082 3.882 3.960 0.006 0.000 0.216 47 G C 1.834 176.825 174.900 0.152 0.000 1.186 47 G CA 0.858 46.031 45.100 0.121 0.000 0.779 47 G HN 1.037 nan 8.290 nan 0.000 0.543 48 A N 0.909 123.848 122.820 0.198 0.000 1.884 48 A HA 0.022 4.346 4.320 0.006 0.000 0.219 48 A C 2.734 180.436 177.584 0.197 0.000 1.197 48 A CA 2.494 54.674 52.037 0.238 0.000 0.637 48 A CB -1.263 17.974 19.000 0.396 0.000 0.827 48 A HN 0.650 nan 8.150 nan 0.000 0.450 49 G N -1.602 107.324 108.800 0.210 0.000 2.408 49 G HA2 -0.091 3.873 3.960 0.006 0.000 0.217 49 G HA3 -0.091 3.873 3.960 0.006 0.000 0.217 49 G C 1.540 176.514 174.900 0.122 0.000 1.150 49 G CA 1.618 46.803 45.100 0.140 0.000 0.776 49 G HN 0.461 nan 8.290 nan 0.000 0.542 50 T N 1.995 116.621 114.554 0.121 0.000 2.665 50 T HA -0.114 4.239 4.350 0.006 0.000 0.268 50 T C 2.814 177.551 174.700 0.062 0.000 1.035 50 T CA 1.697 63.846 62.100 0.082 0.000 1.151 50 T CB -0.511 68.386 68.868 0.049 0.000 0.862 50 T HN 0.384 nan 8.240 nan 0.000 0.438 51 A N 1.550 124.436 122.820 0.109 0.000 1.917 51 A HA 0.002 4.326 4.320 0.006 0.000 0.219 51 A C 2.643 180.282 177.584 0.091 0.000 1.182 51 A CA 2.178 54.303 52.037 0.147 0.000 0.633 51 A CB -1.169 17.917 19.000 0.143 0.000 0.819 51 A HN 0.561 nan 8.150 nan 0.000 0.448 52 A N -1.422 121.419 122.820 0.034 0.000 1.872 52 A HA -0.015 4.308 4.320 0.006 0.000 0.214 52 A C 2.513 180.079 177.584 -0.030 0.000 1.187 52 A CA 2.136 54.156 52.037 -0.030 0.000 0.614 52 A CB -0.848 18.076 19.000 -0.127 0.000 0.826 52 A HN 0.580 nan 8.150 nan 0.000 0.442 53 S N -1.113 114.582 115.700 -0.007 0.000 2.388 53 S HA -0.041 4.433 4.470 0.006 0.000 0.223 53 S C 1.860 176.460 174.600 -0.000 0.000 1.034 53 S CA 1.319 59.550 58.200 0.051 0.000 0.963 53 S CB -0.274 63.089 63.200 0.272 0.000 0.827 53 S HN 0.212 nan 8.310 nan 0.000 0.481 54 V N 1.355 121.220 119.914 -0.082 0.000 2.488 54 V HA 0.021 4.144 4.120 0.006 0.000 0.246 54 V C 1.974 177.852 176.094 -0.360 0.000 1.046 54 V CA 1.431 63.579 62.300 -0.255 0.000 1.053 54 V CB -0.490 31.085 31.823 -0.412 0.000 0.679 54 V HN 0.586 nan 8.190 nan 0.000 0.458 55 H N -0.679 118.406 119.070 0.024 0.000 2.729 55 H HA 0.303 4.865 4.556 0.011 0.000 0.263 55 H C 1.883 177.218 175.328 0.011 0.000 0.961 55 H CA 0.839 56.897 56.048 0.017 0.000 1.217 55 H CB 0.677 30.450 29.762 0.018 0.000 1.447 55 H HN 0.454 nan 8.280 nan 0.000 0.496 56 G N 1.476 110.327 108.800 0.085 0.000 2.182 56 G HA2 -0.240 3.724 3.960 0.006 0.000 0.248 56 G HA3 -0.240 3.724 3.960 0.006 0.000 0.248 56 G C -0.092 174.838 174.900 0.051 0.000 1.042 56 G CA 0.375 45.502 45.100 0.046 0.000 0.775 56 G HN 0.375 nan 8.290 nan 0.000 0.501 57 Q N -0.840 119.004 119.800 0.072 0.000 2.421 57 Q HA 0.826 5.170 4.340 0.006 0.000 0.280 57 Q C 0.242 176.275 176.000 0.054 0.000 1.085 57 Q CA 0.291 56.133 55.803 0.065 0.000 0.807 57 Q CB 1.735 30.528 28.738 0.093 0.000 1.405 57 Q HN 1.134 nan 8.270 nan 0.000 0.419 58 A N 1.034 123.878 122.820 0.040 0.000 2.296 58 A HA 0.283 4.607 4.320 0.006 0.000 0.264 58 A C -0.430 177.196 177.584 0.070 0.000 1.097 58 A CA -0.081 51.981 52.037 0.042 0.000 0.811 58 A CB 0.112 19.129 19.000 0.028 0.000 1.072 58 A HN 0.748 nan 8.150 nan 0.000 0.495 59 D N 0.337 120.790 120.400 0.089 0.000 2.508 59 D HA 0.341 4.985 4.640 0.006 0.000 0.224 59 D C -0.018 176.338 176.300 0.093 0.000 1.171 59 D CA 0.422 54.491 54.000 0.116 0.000 1.006 59 D CB -0.567 40.331 40.800 0.163 0.000 1.073 59 D HN 0.352 nan 8.370 nan 0.000 0.513 60 L N 1.656 122.926 121.223 0.078 0.000 3.333 60 L HA 0.347 4.691 4.340 0.006 0.000 0.299 60 L C 1.412 178.313 176.870 0.053 0.000 1.256 60 L CA -0.075 54.798 54.840 0.056 0.000 1.037 60 L CB 0.635 42.718 42.059 0.040 0.000 1.423 60 L HN 0.542 nan 8.230 nan 0.000 0.605 61 G N 0.266 109.111 108.800 0.075 0.000 2.157 61 G HA2 -0.257 3.706 3.960 0.006 0.000 0.239 61 G HA3 -0.257 3.706 3.960 0.006 0.000 0.239 61 G C 0.857 175.803 174.900 0.077 0.000 0.982 61 G CA 0.265 45.415 45.100 0.084 0.000 0.650 61 G HN 0.241 nan 8.290 nan 0.000 0.527 62 I N 0.215 120.815 120.570 0.050 0.000 2.361 62 I HA -0.086 4.088 4.170 0.006 0.000 0.251 62 I C 1.717 177.826 176.117 -0.013 0.000 1.133 62 I CA 0.796 62.083 61.300 -0.021 0.000 1.413 62 I CB -0.737 37.235 38.000 -0.046 0.000 1.073 62 I HN 0.329 nan 8.210 nan 0.000 0.424 63 C N 1.904 121.275 119.300 0.119 0.000 2.632 63 C HA 0.199 4.663 4.460 0.006 0.000 0.415 63 C C 1.244 176.308 174.990 0.123 0.000 1.332 63 C CA 0.039 59.166 59.018 0.181 0.000 1.874 63 C CB 0.351 28.217 27.740 0.209 0.000 2.596 63 C HN 0.299 nan 8.230 nan 0.000 0.590 64 T N 2.084 116.667 114.554 0.049 0.000 2.899 64 T HA 0.203 4.556 4.350 0.006 0.000 0.284 64 T C 1.089 175.570 174.700 -0.364 0.000 1.004 64 T CA -0.555 61.497 62.100 -0.079 0.000 1.043 64 T CB 0.582 69.434 68.868 -0.026 0.000 1.013 64 T HN 0.612 nan 8.240 nan 0.000 0.518 65 L N 4.422 125.270 121.223 -0.626 0.000 2.043 65 L HA -0.139 4.205 4.340 0.006 0.000 0.212 65 L C 1.862 178.541 176.870 -0.319 0.000 1.075 65 L CA 2.114 56.481 54.840 -0.789 0.000 0.752 65 L CB -1.011 40.743 42.059 -0.508 0.000 0.891 65 L HN 0.646 nan 8.230 nan 0.000 0.432 66 N N 0.112 118.702 118.700 -0.183 0.000 2.104 66 N HA -0.183 4.560 4.740 0.006 0.000 0.190 66 N C 1.498 176.953 175.510 -0.091 0.000 1.024 66 N CA 1.622 54.613 53.050 -0.099 0.000 0.853 66 N CB -0.595 37.858 38.487 -0.056 0.000 1.008 66 N HN 0.470 nan 8.380 nan 0.000 0.424 67 D N 0.383 120.734 120.400 -0.081 0.000 2.078 67 D HA -0.088 4.556 4.640 0.006 0.000 0.193 67 D C 2.009 178.263 176.300 -0.075 0.000 0.990 67 D CA 0.965 54.940 54.000 -0.041 0.000 0.827 67 D CB -0.214 40.625 40.800 0.065 0.000 0.975 67 D HN 0.162 nan 8.370 nan 0.000 0.451 68 M N 0.396 119.940 119.600 -0.092 0.000 2.080 68 M HA -0.123 4.361 4.480 0.006 0.000 0.260 68 M C 2.201 178.420 176.300 -0.136 0.000 1.068 68 M CA 1.020 56.279 55.300 -0.067 0.000 1.109 68 M CB -0.862 31.745 32.600 0.012 0.000 1.342 68 M HN 0.024 nan 8.290 nan 0.000 0.405 69 R N 0.825 121.253 120.500 -0.119 0.000 2.073 69 R HA -0.078 4.266 4.340 0.006 0.000 0.234 69 R C 2.037 178.217 176.300 -0.200 0.000 1.134 69 R CA 1.871 57.861 56.100 -0.184 0.000 0.952 69 R CB -0.598 29.674 30.300 -0.046 0.000 0.850 69 R HN 0.339 nan 8.270 nan 0.000 0.433 70 A N 1.187 123.928 122.820 -0.133 0.000 1.908 70 A HA -0.231 4.093 4.320 0.006 0.000 0.218 70 A C 2.026 179.533 177.584 -0.128 0.000 1.181 70 A CA 1.921 53.890 52.037 -0.114 0.000 0.627 70 A CB -0.759 18.191 19.000 -0.083 0.000 0.818 70 A HN 0.497 nan 8.150 nan 0.000 0.445 71 N N -0.056 118.564 118.700 -0.134 0.000 2.106 71 N HA -0.027 4.717 4.740 0.006 0.000 0.188 71 N C 1.781 177.189 175.510 -0.170 0.000 1.029 71 N CA 1.767 54.740 53.050 -0.128 0.000 0.848 71 N CB -0.408 38.018 38.487 -0.101 0.000 1.007 71 N HN 0.348 nan 8.380 nan 0.000 0.423 72 A N 0.443 123.113 122.820 -0.250 0.000 1.940 72 A HA -0.189 4.135 4.320 0.006 0.000 0.219 72 A C 2.121 179.543 177.584 -0.271 0.000 1.176 72 A CA 1.871 53.707 52.037 -0.335 0.000 0.631 72 A CB -0.773 17.832 19.000 -0.658 0.000 0.814 72 A HN 0.605 nan 8.150 nan 0.000 0.446 73 E N -0.167 119.889 120.200 -0.240 0.000 2.028 73 E HA -0.251 4.103 4.350 0.006 0.000 0.191 73 E C 2.033 178.562 176.600 -0.119 0.000 0.988 73 E CA 1.909 58.209 56.400 -0.167 0.000 0.799 73 E CB -0.294 29.327 29.700 -0.133 0.000 0.755 73 E HN 0.694 nan 8.360 nan 0.000 0.447 74 M N 0.094 119.628 119.600 -0.109 0.000 2.175 74 M HA -0.001 4.482 4.480 0.006 0.000 0.264 74 M C 1.891 178.141 176.300 -0.083 0.000 1.063 74 M CA 1.572 56.822 55.300 -0.084 0.000 1.119 74 M CB -0.359 32.194 32.600 -0.078 0.000 1.377 74 M HN 0.128 nan 8.290 nan 0.000 0.415 75 I N 0.205 120.715 120.570 -0.101 0.000 2.286 75 I HA -0.215 3.959 4.170 0.006 0.000 0.248 75 I C 2.152 178.224 176.117 -0.075 0.000 1.115 75 I CA 1.181 62.425 61.300 -0.093 0.000 1.392 75 I CB -0.617 37.317 38.000 -0.110 0.000 1.065 75 I HN 0.416 nan 8.210 nan 0.000 0.418 76 S N 0.550 116.200 115.700 -0.083 0.000 2.402 76 S HA -0.072 4.402 4.470 0.006 0.000 0.229 76 S C 1.503 176.079 174.600 -0.041 0.000 1.021 76 S CA 1.015 59.179 58.200 -0.060 0.000 0.974 76 S CB -0.198 62.960 63.200 -0.071 0.000 0.800 76 S HN 0.476 nan 8.310 nan 0.000 0.484 77 N N 0.650 119.323 118.700 -0.045 0.000 2.236 77 N HA 0.268 5.012 4.740 0.006 0.000 0.196 77 N C 1.161 176.654 175.510 -0.030 0.000 1.114 77 N CA 0.025 53.056 53.050 -0.033 0.000 0.859 77 N CB 0.225 38.692 38.487 -0.034 0.000 0.982 77 N HN 0.363 nan 8.380 nan 0.000 0.493 78 I N 0.062 120.611 120.570 -0.034 0.000 2.142 78 I HA -0.164 4.010 4.170 0.006 0.000 0.240 78 I C 1.024 177.130 176.117 -0.019 0.000 1.078 78 I CA 1.103 62.386 61.300 -0.029 0.000 1.343 78 I CB 0.014 37.993 38.000 -0.034 0.000 1.046 78 I HN -0.031 nan 8.210 nan 0.000 0.405 79 S N 0.338 116.031 115.700 -0.013 0.000 2.733 79 S HA 0.351 4.824 4.470 0.006 0.000 0.307 79 S C -1.932 172.666 174.600 -0.003 0.000 1.127 79 S CA -1.535 56.663 58.200 -0.005 0.000 1.097 79 S CB 1.240 64.443 63.200 0.004 0.000 1.003 79 S HN -0.131 nan 8.310 nan 0.000 0.477 80 P HA -0.021 nan 4.420 nan 0.000 0.226 80 P C 1.090 178.393 177.300 0.006 0.000 1.153 80 P CA 0.709 63.807 63.100 -0.002 0.000 0.777 80 P CB -0.048 31.651 31.700 -0.003 0.000 0.794 81 S N -3.226 112.479 115.700 0.009 0.000 2.575 81 S HA 0.087 4.560 4.470 0.006 0.000 0.215 81 S C 0.835 175.447 174.600 0.019 0.000 0.966 81 S CA -0.113 58.095 58.200 0.014 0.000 0.911 81 S CB -1.132 62.076 63.200 0.013 0.000 0.780 81 S HN -0.039 nan 8.310 nan 0.000 0.514 82 T N 5.275 119.840 114.554 0.019 0.000 2.794 82 T HA 0.399 4.753 4.350 0.006 0.000 0.296 82 T C -2.745 171.970 174.700 0.025 0.000 0.949 82 T CA -1.095 61.021 62.100 0.028 0.000 1.101 82 T CB 1.013 69.900 68.868 0.033 0.000 0.905 82 T HN 0.173 nan 8.240 nan 0.000 0.516 83 P HA 0.232 nan 4.420 nan 0.000 0.271 83 P C -0.957 176.363 177.300 0.032 0.000 1.216 83 P CA -0.365 62.753 63.100 0.030 0.000 0.771 83 P CB 0.514 32.230 31.700 0.027 0.000 0.864 84 V N 5.485 125.420 119.914 0.035 0.000 2.357 84 V HA 0.297 4.420 4.120 0.006 0.000 0.284 84 V C 0.405 176.544 176.094 0.076 0.000 1.018 84 V CA -0.523 61.798 62.300 0.035 0.000 0.841 84 V CB 1.033 32.853 31.823 -0.005 0.000 0.991 84 V HN 0.396 nan 8.190 nan 0.000 0.437 85 I N 4.651 125.291 120.570 0.116 0.000 2.352 85 I HA 0.567 4.741 4.170 0.006 0.000 0.290 85 I C 0.608 176.865 176.117 0.233 0.000 1.036 85 I CA 0.312 61.738 61.300 0.210 0.000 1.336 85 I CB 1.078 39.226 38.000 0.246 0.000 1.407 85 I HN 0.686 nan 8.210 nan 0.000 0.497 86 A N 5.103 128.062 122.820 0.233 0.000 2.342 86 A HA 0.450 4.774 4.320 0.006 0.000 0.323 86 A C -0.654 177.017 177.584 0.145 0.000 1.125 86 A CA -0.673 51.433 52.037 0.114 0.000 0.785 86 A CB 1.094 20.117 19.000 0.038 0.000 1.221 86 A HN 0.632 nan 8.150 nan 0.000 0.463 87 D N 1.328 121.695 120.400 -0.054 0.000 2.399 87 D HA 0.476 5.120 4.640 0.006 0.000 0.241 87 D C 0.573 176.925 176.300 0.087 0.000 1.133 87 D CA 1.064 54.934 54.000 -0.218 0.000 0.890 87 D CB 1.202 41.977 40.800 -0.041 0.000 1.201 87 D HN 0.625 nan 8.370 nan 0.000 0.432 88 A N 2.986 125.810 122.820 0.008 0.000 2.596 88 A HA 0.194 4.518 4.320 0.006 0.000 0.276 88 A C 0.786 178.333 177.584 -0.061 0.000 0.962 88 A CA 0.128 52.240 52.037 0.125 0.000 1.010 88 A CB 0.159 19.128 19.000 -0.051 0.000 1.220 88 A HN 0.635 nan 8.150 nan 0.000 0.549 89 D N 0.120 120.514 120.400 -0.010 0.000 4.049 89 D HA -0.267 4.376 4.640 0.006 0.000 0.154 89 D C 1.238 177.457 176.300 -0.134 0.000 0.764 89 D CA 3.133 57.100 54.000 -0.056 0.000 1.058 89 D CB -1.033 39.709 40.800 -0.097 0.000 0.472 89 D HN 0.872 nan 8.370 nan 0.000 0.449 90 T N -2.504 111.863 114.554 -0.312 0.000 3.111 90 T HA 0.503 4.856 4.350 0.006 0.000 0.284 90 T C 1.125 175.663 174.700 -0.271 0.000 0.983 90 T CA 1.184 63.171 62.100 -0.188 0.000 0.900 90 T CB 0.976 69.774 68.868 -0.117 0.000 1.132 90 T HN 1.168 nan 8.240 nan 0.000 0.531 91 G N 1.209 109.674 108.800 -0.559 0.000 2.168 91 G HA2 -0.235 3.729 3.960 0.006 0.000 0.197 91 G HA3 -0.235 3.729 3.960 0.006 0.000 0.197 91 G C 0.433 175.150 174.900 -0.305 0.000 0.997 91 G CA -0.042 44.833 45.100 -0.375 0.000 0.658 91 G HN 0.644 nan 8.290 nan 0.000 0.513 92 Y N -1.877 118.417 120.300 -0.010 0.000 4.787 92 Y HA -0.154 4.397 4.550 0.002 0.000 0.224 92 Y C 1.870 177.769 175.900 -0.002 0.000 1.017 92 Y CA 2.213 60.310 58.100 -0.005 0.000 1.949 92 Y CB -1.494 36.959 38.460 -0.012 0.000 1.605 92 Y HN 1.770 nan 8.280 nan 0.000 0.587 93 G N -1.782 107.032 108.800 0.023 0.000 2.600 93 G HA2 0.463 4.426 3.960 0.006 0.000 0.103 93 G HA3 0.463 4.426 3.960 0.006 0.000 0.103 93 G C 0.146 175.049 174.900 0.004 0.000 1.090 93 G CA -0.086 45.028 45.100 0.023 0.000 1.090 93 G HN 0.657 nan 8.290 nan 0.000 0.500 94 G N -0.206 108.601 108.800 0.012 0.000 2.702 94 G HA2 0.590 4.553 3.960 0.006 0.000 0.254 94 G HA3 0.590 4.553 3.960 0.006 0.000 0.254 94 G C -1.252 173.652 174.900 0.008 0.000 1.380 94 G CA -0.146 44.958 45.100 0.007 0.000 1.042 94 G HN 0.376 nan 8.290 nan 0.000 0.557 95 P HA -0.165 nan 4.420 nan 0.000 0.217 95 P C 2.086 179.392 177.300 0.011 0.000 1.162 95 P CA 1.250 64.353 63.100 0.005 0.000 0.901 95 P CB 0.021 31.721 31.700 0.001 0.000 0.793 96 I N -1.959 118.618 120.570 0.012 0.000 2.113 96 I HA -0.330 3.844 4.170 0.006 0.000 0.242 96 I C 2.382 178.511 176.117 0.019 0.000 1.057 96 I CA 1.774 63.082 61.300 0.015 0.000 1.314 96 I CB -0.643 37.366 38.000 0.014 0.000 1.022 96 I HN -0.012 nan 8.210 nan 0.000 0.408 97 M N -0.333 119.283 119.600 0.026 0.000 2.200 97 M HA -0.091 4.393 4.480 0.006 0.000 0.265 97 M C 2.483 178.804 176.300 0.035 0.000 1.066 97 M CA 1.293 56.617 55.300 0.040 0.000 1.127 97 M CB -0.738 31.899 32.600 0.062 0.000 1.379 97 M HN 0.134 nan 8.290 nan 0.000 0.420 98 V N 0.767 120.693 119.914 0.021 0.000 2.407 98 V HA -0.227 3.897 4.120 0.006 0.000 0.248 98 V C 2.740 178.840 176.094 0.010 0.000 1.055 98 V CA 1.807 64.115 62.300 0.014 0.000 1.049 98 V CB -1.370 30.465 31.823 0.021 0.000 0.662 98 V HN 0.463 nan 8.190 nan 0.000 0.455 99 A N 0.416 123.247 122.820 0.019 0.000 1.902 99 A HA -0.201 4.122 4.320 0.006 0.000 0.217 99 A C 2.356 179.941 177.584 0.002 0.000 1.181 99 A CA 1.559 53.608 52.037 0.021 0.000 0.623 99 A CB -0.460 18.554 19.000 0.023 0.000 0.818 99 A HN 0.493 nan 8.150 nan 0.000 0.443 100 R N -0.651 119.850 120.500 0.001 0.000 2.127 100 R HA -0.099 4.245 4.340 0.006 0.000 0.238 100 R C 2.028 178.306 176.300 -0.036 0.000 1.134 100 R CA 1.780 57.877 56.100 -0.004 0.000 0.975 100 R CB -1.125 29.179 30.300 0.006 0.000 0.865 100 R HN 0.536 nan 8.270 nan 0.000 0.447 101 T N 0.702 115.205 114.554 -0.084 0.000 2.809 101 T HA -0.065 4.289 4.350 0.006 0.000 0.260 101 T C 1.894 176.340 174.700 -0.424 0.000 1.039 101 T CA 1.765 63.727 62.100 -0.230 0.000 1.141 101 T CB -0.246 68.469 68.868 -0.254 0.000 0.869 101 T HN 0.324 nan 8.240 nan 0.000 0.437 102 T N 2.599 116.936 114.554 -0.361 0.000 2.607 102 T HA -0.179 4.175 4.350 0.006 0.000 0.267 102 T C 1.879 176.557 174.700 -0.036 0.000 1.049 102 T CA 1.651 63.629 62.100 -0.202 0.000 1.162 102 T CB -0.513 68.433 68.868 0.131 0.000 0.863 102 T HN 0.527 nan 8.240 nan 0.000 0.424 103 E N 1.159 121.359 120.200 0.000 0.000 2.049 103 E HA -0.216 4.138 4.350 0.006 0.000 0.198 103 E C 2.603 179.223 176.600 0.034 0.000 1.007 103 E CA 1.390 57.807 56.400 0.028 0.000 0.809 103 E CB -0.249 29.463 29.700 0.021 0.000 0.749 103 E HN 0.549 nan 8.360 nan 0.000 0.450 104 Q N -0.308 119.508 119.800 0.027 0.000 2.014 104 Q HA -0.221 4.123 4.340 0.006 0.000 0.207 104 Q C 2.120 178.190 176.000 0.117 0.000 0.993 104 Q CA 1.694 57.533 55.803 0.060 0.000 0.850 104 Q CB -0.294 28.482 28.738 0.063 0.000 0.916 104 Q HN 0.347 nan 8.270 nan 0.000 0.417 105 Y N 0.456 120.661 120.300 -0.157 0.000 2.256 105 Y HA -0.205 4.347 4.550 0.004 0.000 0.288 105 Y C 2.603 178.473 175.900 -0.050 0.000 1.155 105 Y CA 1.029 59.039 58.100 -0.150 0.000 1.203 105 Y CB -0.423 37.844 38.460 -0.320 0.000 0.980 105 Y HN 0.065 nan 8.280 nan 0.000 0.530 106 S N -0.478 115.305 115.700 0.137 0.000 2.345 106 S HA -0.142 4.332 4.470 0.006 0.000 0.219 106 S C 2.069 176.707 174.600 0.065 0.000 1.031 106 S CA 0.926 59.193 58.200 0.113 0.000 0.984 106 S CB -0.180 63.085 63.200 0.109 0.000 0.874 106 S HN 0.404 nan 8.310 nan 0.000 0.451 107 R N 1.117 121.645 120.500 0.047 0.000 2.117 107 R HA -0.045 4.299 4.340 0.006 0.000 0.243 107 R C 2.306 178.611 176.300 0.008 0.000 1.143 107 R CA 1.472 57.587 56.100 0.025 0.000 0.968 107 R CB -0.489 29.822 30.300 0.018 0.000 0.863 107 R HN 0.235 nan 8.270 nan 0.000 0.444 108 S N -1.003 114.696 115.700 -0.002 0.000 2.481 108 S HA 0.019 4.493 4.470 0.006 0.000 0.231 108 S C 1.273 175.851 174.600 -0.037 0.000 0.996 108 S CA 0.956 59.131 58.200 -0.041 0.000 0.942 108 S CB 0.442 63.582 63.200 -0.101 0.000 0.768 108 S HN 0.715 nan 8.310 nan 0.000 0.520 109 G N 0.547 109.344 108.800 -0.004 0.000 2.141 109 G HA2 -0.224 3.740 3.960 0.006 0.000 0.231 109 G HA3 -0.224 3.740 3.960 0.006 0.000 0.231 109 G C 0.100 175.008 174.900 0.012 0.000 0.984 109 G CA -0.033 45.070 45.100 0.005 0.000 0.660 109 G HN 0.383 nan 8.290 nan 0.000 0.525 110 V N 0.873 120.796 119.914 0.014 0.000 2.572 110 V HA 0.461 4.585 4.120 0.006 0.000 0.291 110 V C 1.643 177.810 176.094 0.120 0.000 1.039 110 V CA 1.003 63.321 62.300 0.031 0.000 1.055 110 V CB 1.224 33.047 31.823 0.001 0.000 0.969 110 V HN 0.854 nan 8.190 nan 0.000 0.482 111 A N 3.981 126.869 122.820 0.113 0.000 2.030 111 A HA 0.700 5.024 4.320 0.006 0.000 0.215 111 A C 0.953 178.630 177.584 0.155 0.000 1.164 111 A CA 0.935 53.039 52.037 0.112 0.000 0.697 111 A CB 0.117 19.160 19.000 0.072 0.000 0.827 111 A HN 1.280 nan 8.150 nan 0.000 0.457 112 A N -1.179 121.773 122.820 0.220 0.000 2.608 112 A HA 0.666 4.990 4.320 0.006 0.000 0.292 112 A C -0.913 176.929 177.584 0.430 0.000 1.066 112 A CA -0.388 51.796 52.037 0.247 0.000 0.676 112 A CB 0.442 19.519 19.000 0.128 0.000 1.277 112 A HN 1.204 nan 8.150 nan 0.000 0.413 113 F N -0.902 119.158 119.950 0.183 0.000 2.685 113 F HA 0.886 5.415 4.527 0.004 0.000 0.315 113 F C -0.757 175.169 175.800 0.211 0.000 1.126 113 F CA -0.869 57.246 58.000 0.192 0.000 0.950 113 F CB 1.268 40.368 39.000 0.167 0.000 1.360 113 F HN 0.902 nan 8.300 nan 0.000 0.469 114 H N 0.482 119.766 119.070 0.357 0.000 2.600 114 H HA 0.750 5.308 4.556 0.004 0.000 0.357 114 H C -1.738 173.715 175.328 0.208 0.000 1.106 114 H CA -1.222 54.956 56.048 0.216 0.000 1.193 114 H CB 1.659 31.610 29.762 0.315 0.000 1.594 114 H HN 0.702 nan 8.280 nan 0.000 0.526 115 I N 3.703 124.432 120.570 0.265 0.000 2.378 115 I HA 0.208 4.382 4.170 0.006 0.000 0.291 115 I C 0.451 176.693 176.117 0.209 0.000 0.992 115 I CA -0.692 60.718 61.300 0.183 0.000 1.154 115 I CB 1.277 39.344 38.000 0.112 0.000 1.315 115 I HN 0.943 nan 8.210 nan 0.000 0.448 116 E N 4.889 125.175 120.200 0.143 0.000 2.284 116 E HA 0.344 4.698 4.350 0.006 0.000 0.255 116 E C -0.650 176.013 176.600 0.105 0.000 1.052 116 E CA -0.487 55.952 56.400 0.065 0.000 0.904 116 E CB 1.336 30.995 29.700 -0.069 0.000 1.217 116 E HN 0.516 nan 8.360 nan 0.000 0.438 117 D N -0.523 119.794 120.400 -0.138 0.000 2.368 117 D HA 0.037 4.680 4.640 0.006 0.000 0.218 117 D C 0.113 176.348 176.300 -0.108 0.000 1.112 117 D CA -0.128 53.733 54.000 -0.231 0.000 0.834 117 D CB 0.099 40.401 40.800 -0.829 0.000 0.953 117 D HN 0.304 nan 8.370 nan 0.000 0.505 118 Q N 0.212 119.969 119.800 -0.072 0.000 2.308 118 Q HA 0.363 4.707 4.340 0.006 0.000 0.207 118 Q C 0.488 176.474 176.000 -0.024 0.000 1.035 118 Q CA -0.912 54.859 55.803 -0.054 0.000 1.008 118 Q CB 1.598 30.303 28.738 -0.054 0.000 1.168 118 Q HN 0.205 nan 8.270 nan 0.000 0.565 119 V N -1.367 118.535 119.914 -0.019 0.000 3.133 119 V HA -0.009 4.115 4.120 0.006 0.000 0.305 119 V C 1.071 177.156 176.094 -0.014 0.000 1.084 119 V CA -0.278 62.017 62.300 -0.009 0.000 1.089 119 V CB 1.030 32.851 31.823 -0.004 0.000 1.073 119 V HN 0.869 nan 8.190 nan 0.000 0.477 120 Q N 1.119 120.911 119.800 -0.013 0.000 2.152 120 Q HA -0.138 4.206 4.340 0.006 0.000 0.206 120 Q C 1.302 177.302 176.000 -0.001 0.000 0.985 120 Q CA 1.962 57.753 55.803 -0.021 0.000 0.863 120 Q CB -0.269 28.465 28.738 -0.006 0.000 0.904 120 Q HN 1.086 nan 8.270 nan 0.000 0.422 121 T N 0.488 115.047 114.554 0.009 0.000 4.219 121 T HA 0.229 4.582 4.350 0.006 0.000 0.263 121 T C -0.296 174.412 174.700 0.012 0.000 1.217 121 T CA -0.708 61.403 62.100 0.017 0.000 1.145 121 T CB -0.098 68.779 68.868 0.015 0.000 1.298 121 T HN 0.087 nan 8.240 nan 0.000 0.999 122 K N 1.339 121.747 120.400 0.014 0.000 2.118 122 K HA 0.534 4.858 4.320 0.006 0.000 0.240 122 K C -0.006 176.610 176.600 0.026 0.000 1.035 122 K CA -0.932 55.361 56.287 0.010 0.000 0.899 122 K CB 0.743 33.243 32.500 0.001 0.000 1.085 122 K HN 0.478 nan 8.250 nan 0.000 0.498 123 R N -0.495 120.019 120.500 0.024 0.000 2.795 123 R HA 0.375 4.718 4.340 0.006 0.000 0.275 123 R C -1.056 175.280 176.300 0.060 0.000 0.981 123 R CA -0.952 55.170 56.100 0.038 0.000 0.917 123 R CB 1.514 31.824 30.300 0.018 0.000 1.202 123 R HN 0.916 nan 8.270 nan 0.000 0.469 124 C N 3.415 122.771 119.300 0.094 0.000 2.538 124 C HA 0.124 4.588 4.460 0.006 0.000 0.408 124 C C 2.075 177.126 174.990 0.100 0.000 1.421 124 C CA 0.777 59.877 59.018 0.136 0.000 1.642 124 C CB -0.520 27.334 27.740 0.190 0.000 2.553 124 C HN 0.988 nan 8.230 nan 0.000 0.604 125 G N 3.235 112.088 108.800 0.089 0.000 2.469 125 G HA2 -0.203 3.760 3.960 0.006 0.000 0.220 125 G HA3 -0.203 3.760 3.960 0.006 0.000 0.220 125 G C 1.266 176.123 174.900 -0.071 0.000 1.136 125 G CA 0.658 45.749 45.100 -0.014 0.000 0.759 125 G HN 0.972 nan 8.290 nan 0.000 0.562 126 H N -0.115 118.992 119.070 0.063 0.000 2.607 126 H HA 0.275 4.833 4.556 0.003 0.000 0.288 126 H C 0.211 175.575 175.328 0.060 0.000 1.058 126 H CA 0.032 56.121 56.048 0.067 0.000 1.178 126 H CB -0.052 29.770 29.762 0.101 0.000 1.340 126 H HN 0.208 nan 8.280 nan 0.000 0.591 127 L N 0.598 121.880 121.223 0.098 0.000 2.325 127 L HA 0.465 4.808 4.340 0.006 0.000 0.278 127 L C 0.598 177.481 176.870 0.021 0.000 1.023 127 L CA -0.962 53.918 54.840 0.065 0.000 0.811 127 L CB 1.561 43.658 42.059 0.063 0.000 1.249 127 L HN 0.066 nan 8.230 nan 0.000 0.431 128 A N 1.442 124.273 122.820 0.019 0.000 2.425 128 A HA 0.492 4.815 4.320 0.006 0.000 0.242 128 A C 1.071 178.648 177.584 -0.012 0.000 1.077 128 A CA 0.576 52.612 52.037 -0.001 0.000 0.781 128 A CB 0.079 19.082 19.000 0.005 0.000 1.020 128 A HN 1.157 nan 8.150 nan 0.000 0.494 129 G N 0.539 109.322 108.800 -0.028 0.000 2.137 129 G HA2 -0.214 3.750 3.960 0.006 0.000 0.237 129 G HA3 -0.214 3.750 3.960 0.006 0.000 0.237 129 G C 0.186 175.062 174.900 -0.041 0.000 1.002 129 G CA 0.433 45.513 45.100 -0.032 0.000 0.702 129 G HN 0.875 nan 8.290 nan 0.000 0.515 130 K N -0.526 119.841 120.400 -0.055 0.000 2.494 130 K HA 0.343 4.667 4.320 0.006 0.000 0.273 130 K C 0.532 177.086 176.600 -0.076 0.000 0.970 130 K CA 0.514 56.763 56.287 -0.063 0.000 0.963 130 K CB 0.510 32.960 32.500 -0.084 0.000 0.913 130 K HN 0.378 nan 8.250 nan 0.000 0.502 131 I N 3.188 123.722 120.570 -0.060 0.000 2.466 131 I HA 0.289 4.462 4.170 0.006 0.000 0.289 131 I C -0.406 175.682 176.117 -0.048 0.000 1.026 131 I CA -0.618 60.650 61.300 -0.052 0.000 1.078 131 I CB 1.173 39.157 38.000 -0.027 0.000 1.249 131 I HN 0.285 nan 8.210 nan 0.000 0.429 132 L N 5.534 126.732 121.223 -0.041 0.000 2.298 132 L HA 0.674 5.018 4.340 0.006 0.000 0.268 132 L C -0.370 176.507 176.870 0.011 0.000 1.010 132 L CA -1.163 53.661 54.840 -0.026 0.000 0.812 132 L CB 2.007 44.052 42.059 -0.023 0.000 1.331 132 L HN 0.279 nan 8.230 nan 0.000 0.450 133 V N 0.113 120.032 119.914 0.008 0.000 2.630 133 V HA 0.219 4.343 4.120 0.006 0.000 0.305 133 V C -0.770 175.347 176.094 0.038 0.000 1.046 133 V CA -0.596 61.722 62.300 0.030 0.000 0.934 133 V CB 2.118 33.965 31.823 0.040 0.000 1.003 133 V HN 0.931 nan 8.190 nan 0.000 0.451 134 D N 2.535 122.957 120.400 0.038 0.000 2.354 134 D HA 0.031 4.675 4.640 0.006 0.000 0.238 134 D C 0.985 177.317 176.300 0.053 0.000 1.250 134 D CA 0.237 54.251 54.000 0.023 0.000 0.911 134 D CB 0.470 41.276 40.800 0.010 0.000 1.163 134 D HN 0.464 nan 8.370 nan 0.000 0.456 135 T N -0.558 114.017 114.554 0.034 0.000 2.746 135 T HA -0.153 4.200 4.350 0.006 0.000 0.267 135 T C 1.151 175.920 174.700 0.115 0.000 1.039 135 T CA 1.369 63.523 62.100 0.090 0.000 1.142 135 T CB -0.378 68.514 68.868 0.039 0.000 0.866 135 T HN 0.414 nan 8.240 nan 0.000 0.444 136 D N 1.009 121.442 120.400 0.055 0.000 2.104 136 D HA -0.081 4.563 4.640 0.006 0.000 0.194 136 D C 2.333 178.658 176.300 0.041 0.000 0.994 136 D CA 1.353 55.374 54.000 0.036 0.000 0.830 136 D CB -0.539 40.269 40.800 0.014 0.000 0.959 136 D HN 0.342 nan 8.370 nan 0.000 0.452 137 T N -0.115 114.473 114.554 0.057 0.000 2.833 137 T HA -0.194 4.160 4.350 0.006 0.000 0.269 137 T C 1.767 176.513 174.700 0.078 0.000 1.054 137 T CA 0.900 63.032 62.100 0.054 0.000 1.135 137 T CB -0.371 68.532 68.868 0.059 0.000 0.869 137 T HN 0.231 nan 8.240 nan 0.000 0.466 138 Y N 2.104 122.397 120.300 -0.011 0.000 2.184 138 Y HA -0.076 4.478 4.550 0.007 0.000 0.290 138 Y C 2.204 178.101 175.900 -0.005 0.000 1.129 138 Y CA 0.469 58.563 58.100 -0.009 0.000 1.144 138 Y CB -0.702 37.753 38.460 -0.009 0.000 0.995 138 Y HN -0.010 nan 8.280 nan 0.000 0.513 139 V N -0.022 119.788 119.914 -0.174 0.000 2.295 139 V HA -0.344 3.780 4.120 0.006 0.000 0.246 139 V C 2.305 178.288 176.094 -0.186 0.000 1.049 139 V CA 2.488 64.640 62.300 -0.248 0.000 1.024 139 V CB -1.398 30.370 31.823 -0.092 0.000 0.648 139 V HN 0.486 nan 8.190 nan 0.000 0.447 140 T N -0.002 114.494 114.554 -0.098 0.000 2.680 140 T HA -0.298 4.055 4.350 0.006 0.000 0.268 140 T C 2.009 176.662 174.700 -0.079 0.000 1.033 140 T CA 2.080 64.140 62.100 -0.066 0.000 1.152 140 T CB -0.319 68.531 68.868 -0.030 0.000 0.859 140 T HN 0.494 nan 8.240 nan 0.000 0.452 141 R N 0.212 120.650 120.500 -0.103 0.000 2.073 141 R HA -0.005 4.339 4.340 0.006 0.000 0.234 141 R C 2.419 178.655 176.300 -0.106 0.000 1.134 141 R CA 1.149 57.199 56.100 -0.083 0.000 0.952 141 R CB -0.405 29.859 30.300 -0.060 0.000 0.850 141 R HN 0.308 nan 8.270 nan 0.000 0.433 142 I N 0.778 121.220 120.570 -0.213 0.000 2.226 142 I HA -0.215 3.958 4.170 0.006 0.000 0.245 142 I C 2.375 178.426 176.117 -0.109 0.000 1.100 142 I CA 1.355 62.541 61.300 -0.189 0.000 1.374 142 I CB -0.893 36.925 38.000 -0.302 0.000 1.057 142 I HN 0.185 nan 8.210 nan 0.000 0.413 143 R N 0.483 120.919 120.500 -0.106 0.000 2.115 143 R HA -0.060 4.284 4.340 0.006 0.000 0.230 143 R C 2.306 178.585 176.300 -0.034 0.000 1.111 143 R CA 1.218 57.279 56.100 -0.064 0.000 0.976 143 R CB -0.015 30.249 30.300 -0.061 0.000 0.870 143 R HN 0.335 nan 8.270 nan 0.000 0.445 144 A N 0.521 123.324 122.820 -0.030 0.000 1.930 144 A HA -0.084 4.240 4.320 0.006 0.000 0.217 144 A C 2.233 179.831 177.584 0.022 0.000 1.175 144 A CA 1.593 53.629 52.037 -0.002 0.000 0.627 144 A CB -0.469 18.532 19.000 0.001 0.000 0.815 144 A HN 0.435 nan 8.150 nan 0.000 0.443 145 A N -0.605 122.231 122.820 0.028 0.000 1.929 145 A HA 0.112 4.435 4.320 0.006 0.000 0.216 145 A C 2.195 179.815 177.584 0.061 0.000 1.176 145 A CA 1.559 53.651 52.037 0.091 0.000 0.628 145 A CB -0.714 18.344 19.000 0.097 0.000 0.816 145 A HN 0.332 nan 8.150 nan 0.000 0.444 146 V N -0.135 119.786 119.914 0.011 0.000 2.244 146 V HA -0.316 3.808 4.120 0.006 0.000 0.244 146 V C 2.576 178.682 176.094 0.021 0.000 1.042 146 V CA 2.200 64.504 62.300 0.008 0.000 1.006 146 V CB -1.141 30.676 31.823 -0.010 0.000 0.641 146 V HN 0.618 nan 8.190 nan 0.000 0.446 147 Q N -0.084 119.724 119.800 0.013 0.000 2.152 147 Q HA -0.249 4.095 4.340 0.006 0.000 0.206 147 Q C 2.346 178.363 176.000 0.028 0.000 0.985 147 Q CA 1.961 57.773 55.803 0.016 0.000 0.863 147 Q CB -0.471 28.272 28.738 0.007 0.000 0.904 147 Q HN 0.704 nan 8.270 nan 0.000 0.422 148 A N 1.655 124.500 122.820 0.041 0.000 1.858 148 A HA -0.241 4.082 4.320 0.006 0.000 0.216 148 A C 2.041 179.662 177.584 0.063 0.000 1.190 148 A CA 1.714 53.783 52.037 0.052 0.000 0.617 148 A CB -0.639 18.401 19.000 0.067 0.000 0.827 148 A HN 0.429 nan 8.150 nan 0.000 0.443 149 R N -0.363 120.186 120.500 0.081 0.000 2.120 149 R HA -0.163 4.181 4.340 0.006 0.000 0.234 149 R C 1.988 178.322 176.300 0.057 0.000 1.123 149 R CA 1.907 58.058 56.100 0.085 0.000 0.975 149 R CB -0.464 29.898 30.300 0.103 0.000 0.866 149 R HN 0.600 nan 8.270 nan 0.000 0.446 150 Q N 0.105 119.931 119.800 0.043 0.000 2.119 150 Q HA -0.052 4.291 4.340 0.006 0.000 0.201 150 Q C 2.225 178.242 176.000 0.029 0.000 0.972 150 Q CA 1.450 57.272 55.803 0.032 0.000 0.847 150 Q CB 0.030 28.782 28.738 0.024 0.000 0.903 150 Q HN 0.362 nan 8.270 nan 0.000 0.433 151 R N 0.470 120.988 120.500 0.029 0.000 2.092 151 R HA -0.088 4.256 4.340 0.006 0.000 0.231 151 R C 2.066 178.382 176.300 0.026 0.000 1.119 151 R CA 1.289 57.404 56.100 0.024 0.000 0.970 151 R CB -0.052 30.262 30.300 0.023 0.000 0.864 151 R HN 0.388 nan 8.270 nan 0.000 0.440 152 I N -4.129 116.461 120.570 0.033 0.000 3.883 152 I HA 0.378 4.552 4.170 0.006 0.000 0.326 152 I C 0.900 177.038 176.117 0.035 0.000 1.283 152 I CA 0.607 61.927 61.300 0.034 0.000 1.161 152 I CB 0.832 38.855 38.000 0.038 0.000 1.012 152 I HN 0.188 nan 8.210 nan 0.000 0.421 153 G N 1.585 110.407 108.800 0.037 0.000 2.143 153 G HA2 -0.320 3.644 3.960 0.006 0.000 0.249 153 G HA3 -0.320 3.644 3.960 0.006 0.000 0.249 153 G C 0.417 175.342 174.900 0.042 0.000 0.981 153 G CA 0.397 45.517 45.100 0.035 0.000 0.665 153 G HN 0.678 nan 8.290 nan 0.000 0.528 154 S N -0.120 115.612 115.700 0.053 0.000 2.549 154 S HA 0.365 4.839 4.470 0.006 0.000 0.286 154 S C 1.064 175.704 174.600 0.066 0.000 1.314 154 S CA 0.440 58.680 58.200 0.066 0.000 1.062 154 S CB 0.572 63.826 63.200 0.090 0.000 0.865 154 S HN 0.197 nan 8.310 nan 0.000 0.498 155 D N 3.100 123.539 120.400 0.065 0.000 2.328 155 D HA 0.109 4.753 4.640 0.006 0.000 0.226 155 D C 0.588 176.932 176.300 0.074 0.000 1.066 155 D CA 0.059 54.095 54.000 0.060 0.000 0.861 155 D CB -0.327 40.503 40.800 0.050 0.000 0.912 155 D HN 0.613 nan 8.370 nan 0.000 0.521 156 I N 1.464 122.100 120.570 0.109 0.000 2.826 156 I HA -0.148 4.026 4.170 0.006 0.000 0.295 156 I C -0.077 176.089 176.117 0.082 0.000 1.213 156 I CA 0.054 61.446 61.300 0.152 0.000 1.436 156 I CB 0.664 38.834 38.000 0.285 0.000 1.348 156 I HN -0.322 nan 8.210 nan 0.000 0.570 157 V N 8.600 128.545 119.914 0.052 0.000 2.470 157 V HA 0.058 4.181 4.120 0.006 0.000 0.276 157 V C 0.172 176.175 176.094 -0.152 0.000 1.040 157 V CA -0.366 61.920 62.300 -0.023 0.000 1.008 157 V CB 0.966 32.786 31.823 -0.005 0.000 0.990 157 V HN 0.420 nan 8.190 nan 0.000 0.477 158 V N 7.587 127.387 119.914 -0.190 0.000 2.368 158 V HA 0.369 4.492 4.120 0.006 0.000 0.266 158 V C 0.126 176.107 176.094 -0.189 0.000 1.045 158 V CA -0.183 61.903 62.300 -0.357 0.000 0.899 158 V CB 1.105 32.773 31.823 -0.258 0.000 1.006 158 V HN 0.639 nan 8.190 nan 0.000 0.470 159 I N 4.725 125.191 120.570 -0.173 0.000 2.307 159 I HA 0.526 4.700 4.170 0.006 0.000 0.289 159 I C 0.574 176.742 176.117 0.085 0.000 1.021 159 I CA -0.285 61.007 61.300 -0.014 0.000 1.224 159 I CB 1.461 39.524 38.000 0.105 0.000 1.376 159 I HN 0.632 nan 8.210 nan 0.000 0.470 160 A N 7.331 130.215 122.820 0.106 0.000 2.294 160 A HA 0.469 4.792 4.320 0.006 0.000 0.316 160 A C 0.085 177.791 177.584 0.203 0.000 1.359 160 A CA -0.497 51.662 52.037 0.204 0.000 0.956 160 A CB 0.224 19.398 19.000 0.290 0.000 1.155 160 A HN 0.815 nan 8.150 nan 0.000 0.544 161 R N 1.800 122.358 120.500 0.096 0.000 2.410 161 R HA 0.497 4.841 4.340 0.006 0.000 0.288 161 R C -0.424 175.772 176.300 -0.173 0.000 1.051 161 R CA 0.095 56.045 56.100 -0.251 0.000 1.021 161 R CB 0.880 30.784 30.300 -0.661 0.000 1.032 161 R HN 0.538 nan 8.270 nan 0.000 0.481 162 T N 1.962 116.370 114.554 -0.244 0.000 2.824 162 T HA 0.242 4.596 4.350 0.006 0.000 0.282 162 T C -0.623 173.917 174.700 -0.266 0.000 0.993 162 T CA -0.724 61.211 62.100 -0.275 0.000 0.967 162 T CB 1.247 69.989 68.868 -0.212 0.000 0.960 162 T HN 0.721 nan 8.240 nan 0.000 0.441 163 D N 1.829 122.074 120.400 -0.258 0.000 2.388 163 D HA 0.122 4.766 4.640 0.006 0.000 0.221 163 D C 1.606 177.807 176.300 -0.165 0.000 1.133 163 D CA 0.030 53.906 54.000 -0.207 0.000 0.831 163 D CB 0.470 41.158 40.800 -0.186 0.000 0.962 163 D HN 0.522 nan 8.370 nan 0.000 0.502 164 S N -0.301 115.312 115.700 -0.144 0.000 2.501 164 S HA -0.053 4.421 4.470 0.006 0.000 0.220 164 S C 1.835 176.398 174.600 -0.061 0.000 0.997 164 S CA -0.215 57.930 58.200 -0.091 0.000 0.919 164 S CB -0.086 63.118 63.200 0.007 0.000 0.778 164 S HN 0.230 nan 8.310 nan 0.000 0.523 165 L N 2.181 123.374 121.223 -0.050 0.000 1.997 165 L HA -0.215 4.129 4.340 0.006 0.000 0.216 165 L C 2.643 179.500 176.870 -0.021 0.000 1.074 165 L CA 2.488 57.327 54.840 -0.002 0.000 0.763 165 L CB -1.185 40.892 42.059 0.030 0.000 0.890 165 L HN 0.475 nan 8.230 nan 0.000 0.434 166 Q N -1.300 118.462 119.800 -0.064 0.000 2.045 166 Q HA -0.232 4.112 4.340 0.006 0.000 0.206 166 Q C 1.838 177.782 176.000 -0.093 0.000 0.991 166 Q CA 3.085 58.845 55.803 -0.072 0.000 0.851 166 Q CB -0.196 28.487 28.738 -0.091 0.000 0.911 166 Q HN 0.742 nan 8.270 nan 0.000 0.418 167 T N -0.468 113.981 114.554 -0.176 0.000 2.770 167 T HA -0.053 4.301 4.350 0.006 0.000 0.258 167 T C 1.272 175.829 174.700 -0.240 0.000 1.039 167 T CA 1.117 63.045 62.100 -0.287 0.000 1.143 167 T CB -0.284 68.245 68.868 -0.565 0.000 0.866 167 T HN 0.377 nan 8.240 nan 0.000 0.428 168 H N 1.168 120.218 119.070 -0.033 0.000 2.529 168 H HA 0.470 5.032 4.556 0.010 0.000 0.277 168 H C 1.418 176.738 175.328 -0.013 0.000 1.004 168 H CA 0.214 56.245 56.048 -0.028 0.000 1.167 168 H CB -0.387 29.348 29.762 -0.046 0.000 1.445 168 H HN 0.577 nan 8.280 nan 0.000 0.554 169 G N 0.498 109.354 108.800 0.093 0.000 2.733 169 G HA2 -0.327 3.637 3.960 0.006 0.000 0.686 169 G HA3 -0.327 3.637 3.960 0.006 0.000 0.686 169 G C 0.393 175.358 174.900 0.108 0.000 1.373 169 G CA 0.032 45.191 45.100 0.098 0.000 0.838 169 G HN 0.336 nan 8.290 nan 0.000 0.588 170 Y N 0.819 121.134 120.300 0.024 0.000 2.070 170 Y HA -0.164 4.389 4.550 0.005 0.000 0.280 170 Y C 2.824 178.739 175.900 0.025 0.000 1.148 170 Y CA 2.824 60.938 58.100 0.023 0.000 1.125 170 Y CB -0.079 38.394 38.460 0.022 0.000 0.975 170 Y HN 0.659 nan 8.280 nan 0.000 0.492 171 E N 0.145 120.334 120.200 -0.017 0.000 2.114 171 E HA -0.301 4.052 4.350 0.006 0.000 0.199 171 E C 2.082 178.595 176.600 -0.146 0.000 1.008 171 E CA 1.892 58.233 56.400 -0.097 0.000 0.810 171 E CB -0.343 29.374 29.700 0.029 0.000 0.739 171 E HN 0.660 nan 8.360 nan 0.000 0.456 172 E N 0.752 120.901 120.200 -0.084 0.000 2.112 172 E HA -0.097 4.257 4.350 0.006 0.000 0.190 172 E C 1.978 178.521 176.600 -0.095 0.000 0.979 172 E CA 1.498 57.851 56.400 -0.077 0.000 0.814 172 E CB -0.183 29.488 29.700 -0.047 0.000 0.762 172 E HN 0.146 nan 8.360 nan 0.000 0.460 173 S N -0.387 115.245 115.700 -0.112 0.000 2.382 173 S HA -0.144 4.329 4.470 0.006 0.000 0.228 173 S C 2.086 176.603 174.600 -0.138 0.000 1.027 173 S CA 1.258 59.387 58.200 -0.119 0.000 0.991 173 S CB -0.748 62.388 63.200 -0.106 0.000 0.823 173 S HN 0.139 nan 8.310 nan 0.000 0.469 174 V N 2.624 122.390 119.914 -0.246 0.000 2.358 174 V HA -0.079 4.044 4.120 0.006 0.000 0.246 174 V C 3.155 179.193 176.094 -0.094 0.000 1.047 174 V CA 1.515 63.695 62.300 -0.200 0.000 1.035 174 V CB -1.573 30.050 31.823 -0.334 0.000 0.658 174 V HN 0.668 nan 8.190 nan 0.000 0.452 175 A N 0.092 122.854 122.820 -0.096 0.000 1.908 175 A HA -0.254 4.070 4.320 0.006 0.000 0.218 175 A C 2.383 179.956 177.584 -0.017 0.000 1.181 175 A CA 1.986 53.990 52.037 -0.056 0.000 0.627 175 A CB -0.516 18.449 19.000 -0.059 0.000 0.818 175 A HN 0.500 nan 8.150 nan 0.000 0.445 176 R N -0.759 119.734 120.500 -0.012 0.000 2.096 176 R HA -0.033 4.310 4.340 0.006 0.000 0.235 176 R C 2.032 178.431 176.300 0.165 0.000 1.127 176 R CA 1.460 57.596 56.100 0.060 0.000 0.968 176 R CB -0.411 29.854 30.300 -0.058 0.000 0.861 176 R HN 0.523 nan 8.270 nan 0.000 0.440 177 L N -0.166 121.129 121.223 0.120 0.000 2.109 177 L HA -0.103 4.241 4.340 0.006 0.000 0.207 177 L C 2.558 179.490 176.870 0.104 0.000 1.086 177 L CA 1.085 56.058 54.840 0.222 0.000 0.760 177 L CB -0.298 41.905 42.059 0.240 0.000 0.910 177 L HN 0.153 nan 8.230 nan 0.000 0.437 178 R N 0.068 120.569 120.500 0.001 0.000 2.080 178 R HA -0.190 4.154 4.340 0.006 0.000 0.236 178 R C 2.390 178.615 176.300 -0.126 0.000 1.137 178 R CA 1.610 57.644 56.100 -0.111 0.000 0.943 178 R CB -0.592 29.660 30.300 -0.080 0.000 0.846 178 R HN 0.344 nan 8.270 nan 0.000 0.431 179 A N 1.132 123.928 122.820 -0.039 0.000 1.940 179 A HA -0.138 4.185 4.320 0.006 0.000 0.219 179 A C 2.360 179.918 177.584 -0.044 0.000 1.176 179 A CA 1.777 53.797 52.037 -0.029 0.000 0.631 179 A CB -0.586 18.429 19.000 0.025 0.000 0.814 179 A HN 0.443 nan 8.150 nan 0.000 0.446 180 A N 0.049 122.881 122.820 0.021 0.000 1.933 180 A HA -0.142 4.181 4.320 0.006 0.000 0.218 180 A C 2.166 179.700 177.584 -0.083 0.000 1.175 180 A CA 1.900 53.932 52.037 -0.009 0.000 0.628 180 A CB -0.455 18.642 19.000 0.160 0.000 0.814 180 A HN 0.592 nan 8.150 nan 0.000 0.444 181 R N 0.060 120.359 120.500 -0.335 0.000 2.120 181 R HA -0.156 4.187 4.340 0.006 0.000 0.234 181 R C 0.951 177.024 176.300 -0.378 0.000 1.123 181 R CA 2.005 57.661 56.100 -0.740 0.000 0.975 181 R CB -0.398 29.101 30.300 -1.336 0.000 0.866 181 R HN 0.382 nan 8.270 nan 0.000 0.446 182 D N -0.021 120.229 120.400 -0.249 0.000 2.277 182 D HA 0.008 4.652 4.640 0.006 0.000 0.208 182 D C 1.221 177.451 176.300 -0.117 0.000 0.962 182 D CA 1.307 55.207 54.000 -0.167 0.000 0.865 182 D CB 0.087 40.810 40.800 -0.128 0.000 0.939 182 D HN 0.431 nan 8.370 nan 0.000 0.510 183 A N -0.361 122.395 122.820 -0.107 0.000 2.251 183 A HA 0.458 4.781 4.320 0.006 0.000 0.209 183 A C 1.542 179.090 177.584 -0.059 0.000 1.187 183 A CA 0.828 52.816 52.037 -0.082 0.000 0.823 183 A CB -0.123 18.819 19.000 -0.097 0.000 0.846 183 A HN 0.208 nan 8.150 nan 0.000 0.486 184 G N -1.930 106.836 108.800 -0.056 0.000 2.145 184 G HA2 0.198 4.161 3.960 0.006 0.000 0.176 184 G HA3 0.198 4.161 3.960 0.006 0.000 0.176 184 G C 0.303 175.235 174.900 0.053 0.000 1.013 184 G CA 0.108 45.200 45.100 -0.014 0.000 0.689 184 G HN 1.398 nan 8.290 nan 0.000 0.506 185 A N -0.502 122.390 122.820 0.120 0.000 2.313 185 A HA 0.669 4.993 4.320 0.006 0.000 0.261 185 A C 1.047 178.924 177.584 0.488 0.000 1.090 185 A CA 0.580 52.778 52.037 0.268 0.000 0.807 185 A CB 0.522 19.736 19.000 0.357 0.000 1.055 185 A HN 0.140 nan 8.150 nan 0.000 0.492 186 D N -0.985 119.585 120.400 0.284 0.000 2.422 186 D HA 0.212 4.856 4.640 0.006 0.000 0.218 186 D C -0.197 176.005 176.300 -0.163 0.000 1.047 186 D CA 0.978 55.091 54.000 0.188 0.000 0.885 186 D CB 0.715 41.538 40.800 0.039 0.000 1.035 186 D HN 0.200 nan 8.370 nan 0.000 0.502 187 V N 0.070 119.711 119.914 -0.454 0.000 2.925 187 V HA 0.645 4.769 4.120 0.006 0.000 0.311 187 V C 0.083 175.542 176.094 -1.059 0.000 1.104 187 V CA -1.076 60.734 62.300 -0.816 0.000 0.954 187 V CB 2.259 33.850 31.823 -0.387 0.000 1.022 187 V HN 0.057 nan 8.190 nan 0.000 0.427 188 G N 1.449 109.538 108.800 -1.186 0.000 2.388 188 G HA2 0.686 4.650 3.960 0.006 0.000 0.330 188 G HA3 0.686 4.650 3.960 0.006 0.000 0.330 188 G C -1.304 173.528 174.900 -0.114 0.000 1.142 188 G CA -0.411 44.318 45.100 -0.618 0.000 0.908 188 G HN 0.672 nan 8.290 nan 0.000 0.473 189 F N 4.250 124.119 119.950 -0.134 0.000 2.676 189 F HA 0.373 4.906 4.527 0.009 0.000 0.371 189 F C -0.461 175.294 175.800 -0.075 0.000 1.141 189 F CA -1.139 56.778 58.000 -0.138 0.000 1.133 189 F CB 0.894 39.764 39.000 -0.216 0.000 1.376 189 F HN 0.191 nan 8.300 nan 0.000 0.491 190 L N 5.655 127.067 121.223 0.316 0.000 2.407 190 L HA 0.185 4.529 4.340 0.006 0.000 0.282 190 L C -0.059 176.919 176.870 0.179 0.000 1.110 190 L CA 0.087 55.028 54.840 0.168 0.000 0.863 190 L CB 0.636 42.796 42.059 0.169 0.000 1.207 190 L HN 0.656 nan 8.230 nan 0.000 0.454 191 E N 4.051 124.235 120.200 -0.026 0.000 2.331 191 E HA 0.373 4.727 4.350 0.006 0.000 0.272 191 E C 0.663 177.225 176.600 -0.065 0.000 1.036 191 E CA 0.405 56.780 56.400 -0.042 0.000 0.864 191 E CB 1.058 30.570 29.700 -0.313 0.000 1.035 191 E HN 0.728 nan 8.360 nan 0.000 0.408 192 G N 4.713 113.459 108.800 -0.089 0.000 2.314 192 G HA2 -0.275 3.689 3.960 0.006 0.000 0.292 192 G HA3 -0.275 3.689 3.960 0.006 0.000 0.292 192 G C 0.152 175.033 174.900 -0.032 0.000 1.059 192 G CA 0.280 45.250 45.100 -0.217 0.000 0.982 192 G HN 0.583 nan 8.290 nan 0.000 0.505 193 I N 0.692 121.293 120.570 0.052 0.000 2.821 193 I HA 0.004 4.178 4.170 0.006 0.000 0.294 193 I C 1.918 178.079 176.117 0.074 0.000 1.210 193 I CA 1.305 62.657 61.300 0.087 0.000 1.430 193 I CB 0.583 38.657 38.000 0.123 0.000 1.356 193 I HN 0.390 nan 8.210 nan 0.000 0.563 194 T N 0.505 115.096 114.554 0.062 0.000 3.086 194 T HA 0.171 4.525 4.350 0.006 0.000 0.250 194 T C 0.321 175.046 174.700 0.042 0.000 1.074 194 T CA -0.015 62.115 62.100 0.051 0.000 0.988 194 T CB -0.133 68.757 68.868 0.037 0.000 0.988 194 T HN 0.690 nan 8.240 nan 0.000 0.530 195 S N -0.518 115.207 115.700 0.042 0.000 2.565 195 S HA 0.474 4.948 4.470 0.006 0.000 0.274 195 S C 0.283 174.908 174.600 0.041 0.000 1.144 195 S CA -1.202 57.016 58.200 0.030 0.000 0.849 195 S CB 1.702 64.904 63.200 0.004 0.000 1.103 195 S HN 0.052 nan 8.310 nan 0.000 0.455 196 R N 0.716 121.239 120.500 0.039 0.000 2.091 196 R HA -0.113 4.230 4.340 0.006 0.000 0.238 196 R C 1.582 177.894 176.300 0.021 0.000 1.136 196 R CA 2.042 58.170 56.100 0.046 0.000 0.959 196 R CB -0.495 29.829 30.300 0.039 0.000 0.856 196 R HN 0.756 nan 8.270 nan 0.000 0.437 197 E N 0.395 120.591 120.200 -0.007 0.000 2.086 197 E HA -0.249 4.104 4.350 0.006 0.000 0.200 197 E C 1.824 178.385 176.600 -0.064 0.000 1.012 197 E CA 1.719 58.096 56.400 -0.040 0.000 0.812 197 E CB -0.119 29.547 29.700 -0.057 0.000 0.743 197 E HN 0.282 nan 8.360 nan 0.000 0.453 198 M N -0.744 118.820 119.600 -0.061 0.000 2.288 198 M HA 0.001 4.484 4.480 0.006 0.000 0.266 198 M C 2.016 178.339 176.300 0.038 0.000 1.072 198 M CA 1.375 56.622 55.300 -0.088 0.000 1.132 198 M CB 0.093 32.645 32.600 -0.081 0.000 1.386 198 M HN 0.178 nan 8.290 nan 0.000 0.432 199 A N 0.657 123.536 122.820 0.097 0.000 1.873 199 A HA -0.170 4.153 4.320 0.006 0.000 0.215 199 A C 2.094 179.684 177.584 0.010 0.000 1.186 199 A CA 1.665 53.817 52.037 0.192 0.000 0.616 199 A CB -0.657 18.553 19.000 0.350 0.000 0.823 199 A HN 0.530 nan 8.150 nan 0.000 0.442 200 R N -1.160 119.330 120.500 -0.017 0.000 2.091 200 R HA -0.199 4.145 4.340 0.006 0.000 0.238 200 R C 2.472 178.742 176.300 -0.050 0.000 1.136 200 R CA 1.846 57.907 56.100 -0.066 0.000 0.959 200 R CB -0.183 30.092 30.300 -0.042 0.000 0.856 200 R HN 0.616 nan 8.270 nan 0.000 0.437 201 Q N -0.055 119.728 119.800 -0.027 0.000 2.230 201 Q HA -0.054 4.290 4.340 0.006 0.000 0.202 201 Q C 1.683 177.749 176.000 0.110 0.000 0.963 201 Q CA 1.297 57.099 55.803 -0.002 0.000 0.866 201 Q CB 0.264 28.936 28.738 -0.111 0.000 0.931 201 Q HN 0.184 nan 8.270 nan 0.000 0.452 202 V N 0.179 120.182 119.914 0.148 0.000 2.488 202 V HA -0.156 3.968 4.120 0.006 0.000 0.246 202 V C 2.157 178.302 176.094 0.086 0.000 1.046 202 V CA 1.364 63.787 62.300 0.204 0.000 1.053 202 V CB -0.533 31.425 31.823 0.226 0.000 0.679 202 V HN 0.332 nan 8.190 nan 0.000 0.458 203 I N 1.041 121.593 120.570 -0.030 0.000 2.226 203 I HA -0.309 3.865 4.170 0.006 0.000 0.245 203 I C 2.779 178.879 176.117 -0.029 0.000 1.100 203 I CA 2.119 63.354 61.300 -0.108 0.000 1.374 203 I CB -0.390 37.424 38.000 -0.311 0.000 1.057 203 I HN 0.468 nan 8.210 nan 0.000 0.413 204 Q N 0.671 120.464 119.800 -0.012 0.000 2.123 204 Q HA -0.194 4.149 4.340 0.006 0.000 0.199 204 Q C 1.453 177.477 176.000 0.039 0.000 0.966 204 Q CA 1.633 57.440 55.803 0.008 0.000 0.845 204 Q CB -0.230 28.508 28.738 0.001 0.000 0.907 204 Q HN 0.302 nan 8.270 nan 0.000 0.439 205 D N 0.482 120.923 120.400 0.069 0.000 2.264 205 D HA -0.020 4.624 4.640 0.006 0.000 0.208 205 D C 0.740 177.085 176.300 0.076 0.000 0.966 205 D CA 0.864 54.912 54.000 0.080 0.000 0.864 205 D CB 0.275 41.150 40.800 0.123 0.000 0.933 205 D HN 0.308 nan 8.370 nan 0.000 0.499 206 L N 0.079 121.362 121.223 0.100 0.000 3.202 206 L HA 0.361 4.704 4.340 0.006 0.000 0.278 206 L C 0.181 177.137 176.870 0.142 0.000 1.268 206 L CA -0.530 54.396 54.840 0.144 0.000 1.034 206 L CB 0.576 42.790 42.059 0.259 0.000 1.407 206 L HN -0.194 nan 8.230 nan 0.000 0.581 207 A N 0.150 123.018 122.820 0.080 0.000 2.591 207 A HA 0.290 4.614 4.320 0.006 0.000 0.244 207 A C 1.547 179.185 177.584 0.090 0.000 1.031 207 A CA 1.191 53.265 52.037 0.063 0.000 0.767 207 A CB -0.354 18.666 19.000 0.033 0.000 0.942 207 A HN 0.823 nan 8.150 nan 0.000 0.514 208 G N 0.709 109.569 108.800 0.098 0.000 2.176 208 G HA2 -0.258 3.706 3.960 0.006 0.000 0.253 208 G HA3 -0.258 3.706 3.960 0.006 0.000 0.253 208 G C -0.081 174.951 174.900 0.220 0.000 0.979 208 G CA 0.471 45.640 45.100 0.115 0.000 0.641 208 G HN 1.418 nan 8.290 nan 0.000 0.530 209 W N 2.721 124.024 121.300 0.004 0.000 2.349 209 W HA 0.663 5.326 4.660 0.005 0.000 0.309 209 W C -2.260 174.271 176.519 0.020 0.000 1.083 209 W CA -3.035 54.317 57.345 0.012 0.000 1.224 209 W CB 1.055 30.523 29.460 0.013 0.000 1.256 209 W HN -0.015 nan 8.180 nan 0.000 0.461 210 P HA 0.083 nan 4.420 nan 0.000 0.267 210 P C -0.542 176.565 177.300 -0.322 0.000 1.205 210 P CA 0.475 63.471 63.100 -0.174 0.000 0.765 210 P CB 0.540 32.137 31.700 -0.172 0.000 0.828 211 L N 2.895 124.045 121.223 -0.121 0.000 2.303 211 L HA 0.628 4.971 4.340 0.006 0.000 0.266 211 L C -0.018 176.848 176.870 -0.007 0.000 1.011 211 L CA -1.180 53.618 54.840 -0.071 0.000 0.818 211 L CB 1.789 43.915 42.059 0.112 0.000 1.326 211 L HN 0.268 nan 8.230 nan 0.000 0.435 212 L N 2.128 123.272 121.223 -0.130 0.000 2.365 212 L HA 0.578 4.922 4.340 0.006 0.000 0.273 212 L C -1.555 174.974 176.870 -0.568 0.000 1.000 212 L CA -0.746 53.858 54.840 -0.392 0.000 0.819 212 L CB 2.150 43.837 42.059 -0.619 0.000 1.284 212 L HN 0.434 nan 8.230 nan 0.000 0.418 213 L N 4.322 125.073 121.223 -0.787 0.000 2.296 213 L HA 0.492 4.835 4.340 0.006 0.000 0.286 213 L C -0.685 175.722 176.870 -0.772 0.000 1.023 213 L CA -0.016 54.303 54.840 -0.869 0.000 0.812 213 L CB 1.190 42.484 42.059 -1.276 0.000 1.223 213 L HN 0.652 nan 8.230 nan 0.000 0.421 214 N N 4.894 123.249 118.700 -0.576 0.000 2.521 214 N HA 0.161 4.905 4.740 0.006 0.000 0.236 214 N C -0.414 174.909 175.510 -0.312 0.000 1.067 214 N CA -0.245 52.531 53.050 -0.457 0.000 0.939 214 N CB 0.424 38.841 38.487 -0.116 0.000 1.201 214 N HN 0.590 nan 8.380 nan 0.000 0.511 215 M N 4.952 124.287 119.600 -0.441 0.000 3.561 215 M HA 0.235 4.718 4.480 0.006 0.000 0.230 215 M C -1.259 174.940 176.300 -0.169 0.000 1.387 215 M CA -0.714 54.423 55.300 -0.272 0.000 1.570 215 M CB -0.533 31.896 32.600 -0.286 0.000 1.057 215 M HN 0.017 nan 8.290 nan 0.000 0.607 216 V N 2.772 122.562 119.914 -0.205 0.000 2.488 216 V HA 0.193 4.317 4.120 0.006 0.000 0.277 216 V C 0.581 176.521 176.094 -0.256 0.000 1.046 216 V CA -0.486 61.664 62.300 -0.251 0.000 0.986 216 V CB 0.562 32.131 31.823 -0.424 0.000 0.989 216 V HN 0.557 nan 8.190 nan 0.000 0.475 217 E N 3.421 123.523 120.200 -0.164 0.000 2.318 217 E HA 0.337 4.691 4.350 0.006 0.000 0.265 217 E C 0.181 176.587 176.600 -0.325 0.000 1.069 217 E CA -0.561 55.619 56.400 -0.367 0.000 0.893 217 E CB 0.313 29.665 29.700 -0.580 0.000 1.076 217 E HN 0.811 nan 8.360 nan 0.000 0.414 218 H N -0.662 118.411 119.070 0.006 0.000 2.820 218 H HA -0.187 4.372 4.556 0.004 0.000 0.295 218 H C 0.311 175.651 175.328 0.021 0.000 1.187 218 H CA 0.765 56.824 56.048 0.018 0.000 1.144 218 H CB -1.789 27.985 29.762 0.020 0.000 1.354 218 H HN 0.704 nan 8.280 nan 0.000 0.395 219 G N -0.803 108.024 108.800 0.046 0.000 3.407 219 G HA2 0.573 4.536 3.960 0.006 0.000 0.187 219 G HA3 0.573 4.536 3.960 0.006 0.000 0.187 219 G C 0.948 176.013 174.900 0.274 0.000 1.262 219 G CA 0.088 45.282 45.100 0.158 0.000 0.808 219 G HN 0.313 nan 8.290 nan 0.000 0.687 220 A N -0.982 122.168 122.820 0.549 0.000 2.195 220 A HA 0.459 4.782 4.320 0.006 0.000 0.210 220 A C 0.903 178.607 177.584 0.198 0.000 1.165 220 A CA 0.903 53.094 52.037 0.256 0.000 0.806 220 A CB -0.060 18.974 19.000 0.057 0.000 0.847 220 A HN 0.372 nan 8.150 nan 0.000 0.482 221 T N 2.832 117.541 114.554 0.258 0.000 2.797 221 T HA 0.516 4.870 4.350 0.006 0.000 0.279 221 T C -2.824 171.918 174.700 0.070 0.000 0.991 221 T CA -1.137 61.056 62.100 0.156 0.000 0.979 221 T CB 1.909 70.896 68.868 0.198 0.000 0.943 221 T HN 0.158 nan 8.240 nan 0.000 0.444 222 P HA 0.275 nan 4.420 nan 0.000 0.278 222 P C -0.455 176.856 177.300 0.018 0.000 1.238 222 P CA -0.563 62.559 63.100 0.036 0.000 0.794 222 P CB 0.622 32.347 31.700 0.042 0.000 0.955 223 S N 2.074 117.778 115.700 0.007 0.000 2.887 223 S HA 0.028 4.502 4.470 0.006 0.000 0.337 223 S C 0.511 175.129 174.600 0.030 0.000 1.209 223 S CA 0.339 58.544 58.200 0.008 0.000 1.186 223 S CB -1.171 62.033 63.200 0.007 0.000 0.925 223 S HN 0.251 nan 8.310 nan 0.000 0.522 224 I N 3.479 124.070 120.570 0.035 0.000 2.389 224 I HA 0.212 4.385 4.170 0.006 0.000 0.288 224 I C 0.578 176.751 176.117 0.094 0.000 0.999 224 I CA -0.392 60.940 61.300 0.053 0.000 1.129 224 I CB 1.793 39.819 38.000 0.042 0.000 1.288 224 I HN 0.556 nan 8.210 nan 0.000 0.444 225 S N 4.459 120.217 115.700 0.097 0.000 2.576 225 S HA 0.276 4.749 4.470 0.006 0.000 0.272 225 S C 1.388 176.090 174.600 0.170 0.000 1.352 225 S CA -0.087 58.191 58.200 0.130 0.000 1.021 225 S CB 1.383 64.629 63.200 0.077 0.000 0.887 225 S HN 0.747 nan 8.310 nan 0.000 0.542 226 A N 2.734 125.711 122.820 0.262 0.000 1.883 226 A HA 0.043 4.367 4.320 0.006 0.000 0.217 226 A C 2.468 180.119 177.584 0.113 0.000 1.186 226 A CA 2.092 54.327 52.037 0.331 0.000 0.624 226 A CB -1.760 17.507 19.000 0.446 0.000 0.822 226 A HN 1.430 nan 8.150 nan 0.000 0.444 227 A N -0.377 122.473 122.820 0.049 0.000 1.883 227 A HA -0.239 4.084 4.320 0.006 0.000 0.217 227 A C 2.073 179.600 177.584 -0.095 0.000 1.186 227 A CA 2.027 54.030 52.037 -0.057 0.000 0.624 227 A CB -0.619 18.370 19.000 -0.020 0.000 0.822 227 A HN 0.723 nan 8.150 nan 0.000 0.444 228 E N -0.258 119.932 120.200 -0.017 0.000 2.106 228 E HA -0.074 4.280 4.350 0.006 0.000 0.192 228 E C 2.077 178.692 176.600 0.025 0.000 0.984 228 E CA 0.996 57.397 56.400 0.001 0.000 0.806 228 E CB -0.270 29.451 29.700 0.036 0.000 0.750 228 E HN 0.529 nan 8.360 nan 0.000 0.458 229 A N 1.629 124.488 122.820 0.065 0.000 1.877 229 A HA -0.208 4.116 4.320 0.006 0.000 0.216 229 A C 2.143 179.756 177.584 0.048 0.000 1.186 229 A CA 1.698 53.872 52.037 0.228 0.000 0.620 229 A CB -0.541 18.593 19.000 0.224 0.000 0.822 229 A HN 0.222 nan 8.150 nan 0.000 0.443 230 K N -0.672 119.397 120.400 -0.550 0.000 2.020 230 K HA -0.231 4.092 4.320 0.006 0.000 0.212 230 K C 2.097 178.496 176.600 -0.336 0.000 1.050 230 K CA 1.744 57.434 56.287 -0.995 0.000 0.929 230 K CB -0.153 31.576 32.500 -1.284 0.000 0.714 230 K HN 0.429 nan 8.250 nan 0.000 0.443 231 E N 0.508 120.577 120.200 -0.218 0.000 2.150 231 E HA -0.153 4.201 4.350 0.006 0.000 0.193 231 E C 1.902 178.453 176.600 -0.081 0.000 0.985 231 E CA 1.100 57.428 56.400 -0.120 0.000 0.814 231 E CB -0.025 29.625 29.700 -0.085 0.000 0.752 231 E HN 0.425 nan 8.360 nan 0.000 0.466 232 M N -1.369 118.202 119.600 -0.049 0.000 2.460 232 M HA -0.093 4.390 4.480 0.006 0.000 0.263 232 M C 1.415 177.605 176.300 -0.184 0.000 1.071 232 M CA 1.354 56.605 55.300 -0.082 0.000 1.096 232 M CB 0.208 32.797 32.600 -0.019 0.000 1.408 232 M HN 0.314 nan 8.290 nan 0.000 0.463 233 G N -0.547 108.165 108.800 -0.147 0.000 2.211 233 G HA2 -0.195 3.768 3.960 0.006 0.000 0.201 233 G HA3 -0.195 3.768 3.960 0.006 0.000 0.201 233 G C 0.076 174.905 174.900 -0.118 0.000 0.997 233 G CA -0.696 44.308 45.100 -0.161 0.000 0.652 233 G HN 0.339 nan 8.290 nan 0.000 0.500 234 F N 0.753 120.745 119.950 0.070 0.000 2.485 234 F HA 0.525 5.056 4.527 0.007 0.000 0.327 234 F C 1.967 177.949 175.800 0.304 0.000 1.203 234 F CA -0.107 57.978 58.000 0.141 0.000 1.295 234 F CB 0.598 39.698 39.000 0.166 0.000 1.191 234 F HN -0.147 nan 8.300 nan 0.000 0.588 235 R N 1.054 121.779 120.500 0.375 0.000 2.344 235 R HA 0.397 4.740 4.340 0.006 0.000 0.209 235 R C -0.410 175.756 176.300 -0.223 0.000 0.886 235 R CA 0.349 56.558 56.100 0.180 0.000 1.040 235 R CB 0.504 30.831 30.300 0.045 0.000 1.114 235 R HN 0.499 nan 8.270 nan 0.000 0.547 236 I N 0.957 121.343 120.570 -0.308 0.000 2.656 236 I HA 0.409 4.583 4.170 0.006 0.000 0.292 236 I C -1.098 174.678 176.117 -0.567 0.000 1.144 236 I CA -0.831 60.132 61.300 -0.563 0.000 1.038 236 I CB 3.237 40.989 38.000 -0.414 0.000 1.244 236 I HN -0.161 nan 8.210 nan 0.000 0.420 237 I N 7.051 127.231 120.570 -0.649 0.000 2.545 237 I HA 0.599 4.773 4.170 0.006 0.000 0.292 237 I C -1.130 174.469 176.117 -0.864 0.000 1.040 237 I CA -0.727 60.167 61.300 -0.677 0.000 1.068 237 I CB 1.786 39.516 38.000 -0.451 0.000 1.251 237 I HN 0.554 nan 8.210 nan 0.000 0.424 238 I N 3.178 123.128 120.570 -1.033 0.000 2.569 238 I HA 0.509 4.683 4.170 0.006 0.000 0.296 238 I C -1.690 173.843 176.117 -0.973 0.000 1.028 238 I CA -0.528 60.200 61.300 -0.953 0.000 1.082 238 I CB 2.119 39.492 38.000 -1.044 0.000 1.264 238 I HN 0.491 nan 8.210 nan 0.000 0.429 239 F N 4.484 124.278 119.950 -0.259 0.000 2.471 239 F HA 0.431 4.961 4.527 0.005 0.000 0.318 239 F C -1.879 173.834 175.800 -0.145 0.000 1.308 239 F CA -1.543 56.345 58.000 -0.186 0.000 1.162 239 F CB 0.730 39.647 39.000 -0.140 0.000 1.383 239 F HN 0.352 nan 8.300 nan 0.000 0.552 240 P HA -0.201 nan 4.420 nan 0.000 0.218 240 P C 0.672 177.853 177.300 -0.198 0.000 1.146 240 P CA 1.634 64.642 63.100 -0.153 0.000 0.820 240 P CB -0.053 31.404 31.700 -0.406 0.000 0.778 241 F N -2.336 117.707 119.950 0.154 0.000 2.708 241 F HA 0.457 4.985 4.527 0.002 0.000 0.300 241 F C 1.881 177.740 175.800 0.098 0.000 1.118 241 F CA -0.965 57.099 58.000 0.107 0.000 1.307 241 F CB -1.233 37.807 39.000 0.066 0.000 0.986 241 F HN -0.138 nan 8.300 nan 0.000 0.522 242 A N 0.367 123.323 122.820 0.227 0.000 1.940 242 A HA -0.032 4.292 4.320 0.006 0.000 0.219 242 A C 2.384 180.048 177.584 0.134 0.000 1.176 242 A CA 2.186 54.297 52.037 0.124 0.000 0.631 242 A CB -0.649 18.371 19.000 0.033 0.000 0.814 242 A HN 0.343 nan 8.150 nan 0.000 0.446 243 A N -1.188 121.750 122.820 0.197 0.000 1.887 243 A HA 0.279 4.602 4.320 0.006 0.000 0.210 243 A C 2.050 179.808 177.584 0.289 0.000 1.221 243 A CA 0.942 53.119 52.037 0.235 0.000 0.635 243 A CB -0.642 18.513 19.000 0.259 0.000 0.881 243 A HN 0.453 nan 8.150 nan 0.000 0.456 244 L N 0.259 121.671 121.223 0.315 0.000 2.081 244 L HA -0.145 4.199 4.340 0.006 0.000 0.212 244 L C 2.430 179.310 176.870 0.017 0.000 1.080 244 L CA 1.937 56.818 54.840 0.068 0.000 0.754 244 L CB -0.469 41.621 42.059 0.051 0.000 0.893 244 L HN 0.422 nan 8.230 nan 0.000 0.433 245 G N -0.842 108.009 108.800 0.084 0.000 2.505 245 G HA2 -0.180 3.784 3.960 0.006 0.000 0.214 245 G HA3 -0.180 3.784 3.960 0.006 0.000 0.214 245 G C -0.627 174.290 174.900 0.028 0.000 1.237 245 G CA 0.836 45.951 45.100 0.026 0.000 0.802 245 G HN 0.313 nan 8.290 nan 0.000 0.549 246 P HA -0.179 nan 4.420 nan 0.000 0.217 246 P C 2.182 179.510 177.300 0.047 0.000 1.158 246 P CA 2.393 65.525 63.100 0.053 0.000 0.887 246 P CB -0.183 31.559 31.700 0.070 0.000 0.792 247 A N -1.054 121.808 122.820 0.070 0.000 1.898 247 A HA -0.145 4.179 4.320 0.006 0.000 0.216 247 A C 2.338 179.938 177.584 0.028 0.000 1.181 247 A CA 1.738 53.820 52.037 0.075 0.000 0.620 247 A CB -1.609 17.488 19.000 0.160 0.000 0.819 247 A HN 0.036 nan 8.150 nan 0.000 0.442 248 V N -0.046 119.862 119.914 -0.010 0.000 2.295 248 V HA -0.265 3.859 4.120 0.006 0.000 0.246 248 V C 3.078 179.159 176.094 -0.021 0.000 1.049 248 V CA 2.014 64.292 62.300 -0.036 0.000 1.024 248 V CB -1.331 30.446 31.823 -0.078 0.000 0.648 248 V HN 0.613 nan 8.190 nan 0.000 0.447 249 A N -0.006 122.805 122.820 -0.015 0.000 1.883 249 A HA -0.162 4.161 4.320 0.006 0.000 0.217 249 A C 2.421 180.002 177.584 -0.004 0.000 1.186 249 A CA 2.385 54.415 52.037 -0.011 0.000 0.624 249 A CB -0.877 18.120 19.000 -0.005 0.000 0.822 249 A HN 0.588 nan 8.150 nan 0.000 0.444 250 A N -0.631 122.192 122.820 0.005 0.000 1.873 250 A HA -0.096 4.228 4.320 0.006 0.000 0.215 250 A C 2.288 179.875 177.584 0.005 0.000 1.186 250 A CA 1.797 53.839 52.037 0.007 0.000 0.616 250 A CB -0.553 18.457 19.000 0.016 0.000 0.823 250 A HN 0.529 nan 8.150 nan 0.000 0.442 251 M N -1.403 118.201 119.600 0.007 0.000 2.117 251 M HA -0.144 4.339 4.480 0.006 0.000 0.262 251 M C 2.447 178.746 176.300 -0.002 0.000 1.065 251 M CA 1.470 56.773 55.300 0.005 0.000 1.114 251 M CB -0.416 32.189 32.600 0.008 0.000 1.361 251 M HN 0.397 nan 8.290 nan 0.000 0.408 252 R N 0.597 121.093 120.500 -0.007 0.000 2.082 252 R HA -0.204 4.139 4.340 0.006 0.000 0.234 252 R C 2.048 178.344 176.300 -0.008 0.000 1.136 252 R CA 2.006 58.100 56.100 -0.011 0.000 0.935 252 R CB -0.314 29.976 30.300 -0.017 0.000 0.842 252 R HN 0.203 nan 8.270 nan 0.000 0.430 253 E N 0.085 120.281 120.200 -0.007 0.000 2.085 253 E HA -0.134 4.220 4.350 0.006 0.000 0.194 253 E C 1.714 178.311 176.600 -0.004 0.000 0.994 253 E CA 1.637 58.033 56.400 -0.006 0.000 0.801 253 E CB -0.287 29.410 29.700 -0.005 0.000 0.743 253 E HN 0.429 nan 8.360 nan 0.000 0.453 254 A N 0.280 123.098 122.820 -0.003 0.000 1.883 254 A HA -0.212 4.112 4.320 0.006 0.000 0.217 254 A C 2.117 179.699 177.584 -0.003 0.000 1.186 254 A CA 2.083 54.119 52.037 -0.003 0.000 0.624 254 A CB -0.469 18.530 19.000 -0.001 0.000 0.822 254 A HN 0.227 nan 8.150 nan 0.000 0.444 255 M N -0.522 119.077 119.600 -0.003 0.000 2.296 255 M HA -0.091 4.393 4.480 0.006 0.000 0.265 255 M C 1.751 178.048 176.300 -0.004 0.000 1.064 255 M CA 1.281 56.579 55.300 -0.003 0.000 1.109 255 M CB -1.374 31.224 32.600 -0.003 0.000 1.396 255 M HN 0.536 nan 8.290 nan 0.000 0.430 256 E N -0.131 120.066 120.200 -0.005 0.000 2.216 256 E HA -0.123 4.230 4.350 0.006 0.000 0.192 256 E C 2.075 178.672 176.600 -0.004 0.000 0.988 256 E CA 0.623 57.020 56.400 -0.005 0.000 0.834 256 E CB 0.111 29.807 29.700 -0.006 0.000 0.772 256 E HN 0.414 nan 8.360 nan 0.000 0.479 257 K N 0.814 121.211 120.400 -0.004 0.000 2.007 257 K HA -0.146 4.178 4.320 0.006 0.000 0.206 257 K C 2.214 178.812 176.600 -0.004 0.000 1.047 257 K CA 0.693 56.977 56.287 -0.004 0.000 0.937 257 K CB -0.096 32.401 32.500 -0.004 0.000 0.718 257 K HN 0.037 nan 8.250 nan 0.000 0.438 258 L N 2.222 123.443 121.223 -0.003 0.000 1.990 258 L HA -0.245 4.098 4.340 0.006 0.000 0.213 258 L C 2.221 179.089 176.870 -0.003 0.000 1.072 258 L CA 2.021 56.859 54.840 -0.003 0.000 0.755 258 L CB -0.707 41.350 42.059 -0.003 0.000 0.889 258 L HN 0.104 nan 8.230 nan 0.000 0.432 259 K N -0.254 120.145 120.400 -0.003 0.000 2.015 259 K HA -0.237 4.087 4.320 0.006 0.000 0.216 259 K C 2.208 178.807 176.600 -0.003 0.000 1.052 259 K CA 2.269 58.555 56.287 -0.002 0.000 0.937 259 K CB -0.269 32.230 32.500 -0.003 0.000 0.719 259 K HN 0.343 nan 8.250 nan 0.000 0.446 260 R N -0.164 120.334 120.500 -0.003 0.000 2.096 260 R HA -0.106 4.238 4.340 0.006 0.000 0.235 260 R C 1.661 177.960 176.300 -0.003 0.000 1.127 260 R CA 1.681 57.780 56.100 -0.003 0.000 0.968 260 R CB -0.207 30.091 30.300 -0.003 0.000 0.861 260 R HN 0.327 nan 8.270 nan 0.000 0.440 261 D N -1.987 118.411 120.400 -0.003 0.000 2.269 261 D HA 0.106 4.749 4.640 0.006 0.000 0.220 261 D C 1.179 177.477 176.300 -0.002 0.000 0.962 261 D CA 1.526 55.525 54.000 -0.003 0.000 0.884 261 D CB 0.339 41.137 40.800 -0.003 0.000 1.023 261 D HN 0.330 nan 8.370 nan 0.000 0.484 262 G N 0.176 108.975 108.800 -0.002 0.000 2.184 262 G HA2 -0.192 3.772 3.960 0.006 0.000 0.206 262 G HA3 -0.192 3.772 3.960 0.006 0.000 0.206 262 G C 0.184 175.083 174.900 -0.002 0.000 0.995 262 G CA 0.072 45.171 45.100 -0.002 0.000 0.651 262 G HN 0.362 nan 8.290 nan 0.000 0.511 263 I N -0.404 120.164 120.570 -0.003 0.000 2.828 263 I HA 0.434 4.608 4.170 0.006 0.000 0.295 263 I C -2.019 174.095 176.117 -0.005 0.000 1.459 263 I CA -2.135 59.163 61.300 -0.004 0.000 1.015 263 I CB 1.952 39.950 38.000 -0.004 0.000 1.345 263 I HN -0.082 nan 8.210 nan 0.000 0.449 264 P HA 0.056 nan 4.420 nan 0.000 0.216 264 P C 0.627 177.923 177.300 -0.008 0.000 1.153 264 P CA 1.646 64.742 63.100 -0.007 0.000 0.848 264 P CB 0.129 31.823 31.700 -0.010 0.000 0.787 265 G N -0.487 108.308 108.800 -0.009 0.000 2.295 265 G HA2 -0.259 3.705 3.960 0.006 0.000 0.287 265 G HA3 -0.259 3.705 3.960 0.006 0.000 0.287 265 G C -0.082 174.811 174.900 -0.012 0.000 1.055 265 G CA -0.239 44.856 45.100 -0.009 0.000 0.922 265 G HN 0.246 nan 8.290 nan 0.000 0.503 266 L N 0.092 121.306 121.223 -0.015 0.000 2.483 266 L HA 0.171 4.515 4.340 0.006 0.000 0.275 266 L C 1.291 178.150 176.870 -0.018 0.000 1.220 266 L CA -0.299 54.529 54.840 -0.019 0.000 0.833 266 L CB 0.408 42.450 42.059 -0.027 0.000 1.102 266 L HN 0.353 nan 8.230 nan 0.000 0.490 267 D N 2.349 122.738 120.400 -0.018 0.000 2.472 267 D HA -0.085 4.558 4.640 0.006 0.000 0.237 267 D C 0.920 177.208 176.300 -0.020 0.000 1.141 267 D CA -0.075 53.915 54.000 -0.017 0.000 0.875 267 D CB 0.961 41.752 40.800 -0.015 0.000 1.192 267 D HN 0.596 nan 8.370 nan 0.000 0.450 268 K N 3.166 123.555 120.400 -0.017 0.000 2.442 268 K HA -0.205 4.118 4.320 0.006 0.000 0.199 268 K C 1.482 178.069 176.600 -0.022 0.000 1.044 268 K CA 1.079 57.355 56.287 -0.018 0.000 0.941 268 K CB -0.022 32.470 32.500 -0.013 0.000 0.759 268 K HN 0.541 nan 8.250 nan 0.000 0.472 269 E N 1.347 121.534 120.200 -0.022 0.000 2.077 269 E HA -0.127 4.227 4.350 0.006 0.000 0.193 269 E C 0.518 177.096 176.600 -0.036 0.000 0.989 269 E CA 0.647 57.032 56.400 -0.024 0.000 0.800 269 E CB -0.011 29.676 29.700 -0.021 0.000 0.746 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 M N 3.464 123.038 119.600 -0.042 0.000 3.070 270 M HA 0.048 4.531 4.480 0.006 0.000 0.275 270 M C -0.153 176.099 176.300 -0.080 0.000 1.510 270 M CA 0.209 55.472 55.300 -0.063 0.000 1.608 270 M CB -0.243 32.323 32.600 -0.058 0.000 1.266 270 M HN 0.078 nan 8.290 nan 0.000 0.514 271 T N -1.075 113.427 114.554 -0.088 0.000 2.927 271 T HA 0.438 4.792 4.350 0.006 0.000 0.281 271 T C -2.103 172.490 174.700 -0.178 0.000 0.998 271 T CA -1.864 60.179 62.100 -0.096 0.000 1.019 271 T CB 1.434 70.266 68.868 -0.059 0.000 1.061 271 T HN 0.159 nan 8.240 nan 0.000 0.518 272 P HA -0.104 nan 4.420 nan 0.000 0.215 272 P C 1.488 178.490 177.300 -0.498 0.000 1.153 272 P CA 1.138 63.960 63.100 -0.463 0.000 0.853 272 P CB -0.020 31.533 31.700 -0.244 0.000 0.788 273 Q N -1.191 118.549 119.800 -0.099 0.000 2.096 273 Q HA -0.176 4.168 4.340 0.006 0.000 0.204 273 Q C 2.231 178.223 176.000 -0.014 0.000 0.982 273 Q CA 1.445 57.279 55.803 0.052 0.000 0.850 273 Q CB -1.084 27.696 28.738 0.070 0.000 0.901 273 Q HN 0.211 nan 8.270 nan 0.000 0.422 274 M N 0.150 119.708 119.600 -0.071 0.000 2.065 274 M HA -0.169 4.315 4.480 0.006 0.000 0.259 274 M C 1.710 177.959 176.300 -0.085 0.000 1.069 274 M CA 1.650 56.914 55.300 -0.060 0.000 1.110 274 M CB -0.478 32.083 32.600 -0.065 0.000 1.328 274 M HN 0.296 nan 8.290 nan 0.000 0.405 275 L N -0.052 121.057 121.223 -0.190 0.000 2.079 275 L HA -0.226 4.118 4.340 0.006 0.000 0.210 275 L C 2.475 179.262 176.870 -0.137 0.000 1.081 275 L CA 1.909 56.616 54.840 -0.222 0.000 0.752 275 L CB -1.653 40.191 42.059 -0.358 0.000 0.896 275 L HN 0.338 nan 8.230 nan 0.000 0.433 276 F N -0.342 119.596 119.950 -0.021 0.000 2.259 276 F HA -0.156 4.374 4.527 0.005 0.000 0.298 276 F C 2.699 178.475 175.800 -0.039 0.000 1.088 276 F CA 0.295 58.277 58.000 -0.030 0.000 1.358 276 F CB -0.152 38.829 39.000 -0.032 0.000 1.040 276 F HN 0.018 nan 8.300 nan 0.000 0.505 277 R N 0.241 120.815 120.500 0.123 0.000 2.075 277 R HA -0.125 4.219 4.340 0.006 0.000 0.232 277 R C 2.093 178.412 176.300 0.032 0.000 1.126 277 R CA 1.245 57.377 56.100 0.054 0.000 0.963 277 R CB -0.609 29.706 30.300 0.026 0.000 0.858 277 R HN 0.096 nan 8.270 nan 0.000 0.435 278 V N -0.225 119.703 119.914 0.024 0.000 2.439 278 V HA -0.331 3.792 4.120 0.006 0.000 0.253 278 V C 1.642 177.749 176.094 0.022 0.000 1.074 278 V CA 1.408 63.717 62.300 0.015 0.000 1.076 278 V CB -0.479 31.346 31.823 0.003 0.000 0.664 278 V HN 0.471 nan 8.190 nan 0.000 0.461 279 C N 0.757 120.087 119.300 0.050 0.000 2.589 279 C HA 0.604 5.068 4.460 0.006 0.000 0.307 279 C C 1.648 176.646 174.990 0.012 0.000 1.328 279 C CA 0.026 59.066 59.018 0.037 0.000 1.742 279 C CB -1.161 26.621 27.740 0.071 0.000 2.037 279 C HN 0.876 nan 8.230 nan 0.000 0.592 280 G N 1.175 109.978 108.800 0.004 0.000 2.165 280 G HA2 -0.243 3.721 3.960 0.006 0.000 0.226 280 G HA3 -0.243 3.721 3.960 0.006 0.000 0.226 280 G C 0.587 175.459 174.900 -0.047 0.000 1.035 280 G CA 0.391 45.478 45.100 -0.022 0.000 0.744 280 G HN 0.452 nan 8.290 nan 0.000 0.501 281 L N 0.312 121.516 121.223 -0.032 0.000 1.990 281 L HA 0.014 4.358 4.340 0.006 0.000 0.213 281 L C 2.255 179.040 176.870 -0.142 0.000 1.072 281 L CA 3.115 57.900 54.840 -0.091 0.000 0.755 281 L CB -0.308 41.735 42.059 -0.025 0.000 0.889 281 L HN 0.230 nan 8.230 nan 0.000 0.432 282 D N -0.731 119.617 120.400 -0.088 0.000 2.144 282 D HA -0.163 4.481 4.640 0.006 0.000 0.200 282 D C 2.157 178.404 176.300 -0.088 0.000 0.978 282 D CA 0.928 54.875 54.000 -0.088 0.000 0.833 282 D CB -0.084 40.688 40.800 -0.047 0.000 0.961 282 D HN 0.434 nan 8.370 nan 0.000 0.470 283 E N 0.345 120.502 120.200 -0.071 0.000 2.152 283 E HA -0.059 4.295 4.350 0.006 0.000 0.192 283 E C 1.975 178.528 176.600 -0.079 0.000 0.983 283 E CA 0.267 56.632 56.400 -0.060 0.000 0.818 283 E CB 0.084 29.759 29.700 -0.041 0.000 0.758 283 E HN 0.010 nan 8.360 nan 0.000 0.467 284 S N 0.118 115.750 115.700 -0.113 0.000 2.356 284 S HA -0.104 4.370 4.470 0.006 0.000 0.223 284 S C 1.997 176.478 174.600 -0.198 0.000 1.032 284 S CA 1.331 59.449 58.200 -0.138 0.000 1.005 284 S CB -0.075 63.027 63.200 -0.163 0.000 0.867 284 S HN 0.269 nan 8.310 nan 0.000 0.449 285 M N 0.585 119.984 119.600 -0.335 0.000 2.229 285 M HA -0.082 4.402 4.480 0.006 0.000 0.264 285 M C 2.162 178.417 176.300 -0.076 0.000 1.063 285 M CA 1.228 56.311 55.300 -0.362 0.000 1.114 285 M CB -0.376 31.917 32.600 -0.511 0.000 1.387 285 M HN 0.119 nan 8.290 nan 0.000 0.420 286 K N 0.759 121.121 120.400 -0.063 0.000 2.032 286 K HA -0.139 4.185 4.320 0.006 0.000 0.209 286 K C 1.828 178.432 176.600 0.007 0.000 1.048 286 K CA 1.430 57.708 56.287 -0.016 0.000 0.927 286 K CB -0.174 32.314 32.500 -0.021 0.000 0.712 286 K HN 0.111 nan 8.250 nan 0.000 0.441 287 V N 1.306 121.219 119.914 -0.002 0.000 2.278 287 V HA -0.331 3.792 4.120 0.006 0.000 0.251 287 V C 1.904 178.024 176.094 0.043 0.000 1.062 287 V CA 2.412 64.720 62.300 0.014 0.000 1.038 287 V CB -0.580 31.245 31.823 0.003 0.000 0.646 287 V HN 0.486 nan 8.190 nan 0.000 0.447 288 D N -0.201 120.251 120.400 0.087 0.000 2.078 288 D HA -0.154 4.490 4.640 0.006 0.000 0.193 288 D C 2.152 178.513 176.300 0.100 0.000 0.990 288 D CA 1.531 55.613 54.000 0.137 0.000 0.827 288 D CB -0.250 40.744 40.800 0.323 0.000 0.975 288 D HN 0.375 nan 8.370 nan 0.000 0.451 289 A N 0.035 122.920 122.820 0.108 0.000 1.940 289 A HA -0.271 4.052 4.320 0.006 0.000 0.219 289 A C 2.160 179.767 177.584 0.040 0.000 1.176 289 A CA 1.690 53.769 52.037 0.069 0.000 0.631 289 A CB -0.765 18.274 19.000 0.066 0.000 0.814 289 A HN 0.374 nan 8.150 nan 0.000 0.446 290 Q N -1.180 118.639 119.800 0.033 0.000 2.124 290 Q HA -0.092 4.252 4.340 0.006 0.000 0.202 290 Q C 1.945 177.955 176.000 0.018 0.000 0.977 290 Q CA 1.354 57.169 55.803 0.021 0.000 0.850 290 Q CB -0.256 28.491 28.738 0.015 0.000 0.901 290 Q HN 0.680 nan 8.270 nan 0.000 0.429 291 A N -0.957 121.876 122.820 0.021 0.000 2.379 291 A HA 0.394 4.717 4.320 0.006 0.000 0.236 291 A C 1.206 178.797 177.584 0.011 0.000 1.272 291 A CA 0.678 52.724 52.037 0.015 0.000 0.886 291 A CB 0.135 19.144 19.000 0.015 0.000 0.962 291 A HN 0.441 nan 8.150 nan 0.000 0.504 292 G N -1.792 107.015 108.800 0.013 0.000 2.179 292 G HA2 -0.038 3.926 3.960 0.006 0.000 0.220 292 G HA3 -0.038 3.926 3.960 0.006 0.000 0.220 292 G C 0.742 175.643 174.900 0.003 0.000 0.990 292 G CA 0.097 45.201 45.100 0.007 0.000 0.646 292 G HN 1.341 nan 8.290 nan 0.000 0.517 293 G N -0.583 108.222 108.800 0.008 0.000 2.572 293 G HA2 0.663 4.627 3.960 0.006 0.000 0.261 293 G HA3 0.663 4.627 3.960 0.006 0.000 0.261 293 G C 0.513 175.408 174.900 -0.009 0.000 1.197 293 G CA 0.385 45.481 45.100 -0.007 0.000 0.870 293 G HN 1.579 nan 8.290 nan 0.000 0.548 294 A N -0.413 122.377 122.820 -0.050 0.000 2.676 294 A HA 0.638 4.962 4.320 0.006 0.000 0.258 294 A C 1.175 178.682 177.584 -0.129 0.000 0.898 294 A CA 0.809 52.814 52.037 -0.052 0.000 1.087 294 A CB 0.126 19.102 19.000 -0.040 0.000 1.214 294 A HN 1.289 nan 8.150 nan 0.000 0.474 295 A N -0.875 121.788 122.820 -0.263 0.000 2.095 295 A HA 0.468 4.791 4.320 0.006 0.000 0.212 295 A C 0.872 178.064 177.584 -0.652 0.000 1.162 295 A CA 0.823 52.545 52.037 -0.525 0.000 0.753 295 A CB -0.299 18.237 19.000 -0.772 0.000 0.840 295 A HN 0.527 nan 8.150 nan 0.000 0.468 296 F N -0.014 119.928 119.950 -0.013 0.000 2.683 296 F HA 0.199 4.730 4.527 0.006 0.000 0.306 296 F C -0.393 175.404 175.800 -0.006 0.000 1.102 296 F CA -1.039 56.955 58.000 -0.011 0.000 1.244 296 F CB 0.381 39.373 39.000 -0.014 0.000 1.029 296 F HN -0.063 nan 8.300 nan 0.000 0.545 297 D N 1.567 122.012 120.400 0.076 0.000 2.950 297 D HA 0.209 4.852 4.640 0.006 0.000 0.265 297 D C 1.179 177.508 176.300 0.047 0.000 1.405 297 D CA 1.735 55.761 54.000 0.044 0.000 0.998 297 D CB 0.042 40.841 40.800 -0.002 0.000 1.154 297 D HN 0.606 nan 8.370 nan 0.000 0.586 298 G N 0.977 109.813 108.800 0.061 0.000 2.318 298 G HA2 0.155 4.118 3.960 0.006 0.000 0.172 298 G HA3 0.155 4.118 3.960 0.006 0.000 0.172 298 G C 0.749 175.684 174.900 0.058 0.000 1.002 298 G CA 0.137 45.266 45.100 0.048 0.000 0.697 298 G HN 1.159 nan 8.290 nan 0.000 0.483 299 G N -1.619 107.232 108.800 0.085 0.000 2.542 299 G HA2 0.126 4.090 3.960 0.006 0.000 0.235 299 G HA3 0.126 4.090 3.960 0.006 0.000 0.235 299 G C 0.494 175.460 174.900 0.109 0.000 1.286 299 G CA 0.865 46.016 45.100 0.085 0.000 0.904 299 G HN 1.464 nan 8.290 nan 0.000 0.577 300 V N 0.454 120.419 119.914 0.085 0.000 3.643 300 V HA 0.238 4.362 4.120 0.006 0.000 0.271 300 V C -0.329 175.812 176.094 0.079 0.000 1.698 300 V CA 1.152 63.511 62.300 0.099 0.000 1.113 300 V CB 0.595 32.471 31.823 0.089 0.000 0.930 300 V HN 0.784 nan 8.190 nan 0.000 0.395 301 D N 1.399 121.834 120.400 0.058 0.000 2.185 301 D HA 0.675 5.318 4.640 0.006 0.000 0.247 301 D C -0.489 175.835 176.300 0.040 0.000 1.027 301 D CA -0.317 53.711 54.000 0.047 0.000 0.861 301 D CB 2.043 42.864 40.800 0.034 0.000 1.202 301 D HN 0.220 nan 8.370 nan 0.000 0.453 302 L N 0.000 121.244 121.223 0.034 0.000 2.949 302 L HA 0.000 4.344 4.340 0.006 0.000 0.249 302 L CA 0.000 54.858 54.840 0.031 0.000 0.813 302 L CB 0.000 42.072 42.059 0.021 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502