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 3ii9_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPNH XXXXXSMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDEXXXDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGGNG DATA SEQUENCE XXXXXGVARH LVNLEVVNTY EGTHDIHALI LGRAQTGIQA FF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.663 177.584 0.132 0.000 1.274 4 A CA 0.000 52.092 52.037 0.091 0.000 0.836 4 A CB 0.000 19.039 19.000 0.065 0.000 0.831 5 T N 0.579 115.232 114.554 0.164 0.000 2.869 5 T HA 0.469 4.826 4.350 0.012 0.000 0.295 5 T C -0.238 174.665 174.700 0.338 0.000 0.987 5 T CA 0.083 62.304 62.100 0.201 0.000 1.109 5 T CB 0.610 69.566 68.868 0.147 0.000 0.932 5 T HN 0.333 nan 8.240 nan 0.000 0.518 6 F N 3.629 123.669 119.950 0.150 0.000 2.427 6 F HA 0.201 4.738 4.527 0.016 0.000 0.352 6 F C 0.744 176.664 175.800 0.199 0.000 1.100 6 F CA -0.468 57.646 58.000 0.190 0.000 1.191 6 F CB 0.447 39.534 39.000 0.146 0.000 1.128 6 F HN 0.584 nan 8.300 nan 0.000 0.533 7 H N 8.342 127.074 119.070 -0.564 0.000 2.690 7 H HA -0.002 4.561 4.556 0.011 0.000 0.280 7 H C 0.542 175.327 175.328 -0.906 0.000 1.138 7 H CA -0.577 55.123 56.048 -0.580 0.000 1.241 7 H CB 0.368 29.913 29.762 -0.362 0.000 1.394 7 H HN 0.935 nan 8.280 nan 0.000 0.489 8 W N 4.495 125.385 121.300 -0.684 0.000 2.374 8 W HA -0.137 4.521 4.660 -0.002 0.000 0.288 8 W C 0.399 176.889 176.519 -0.049 0.000 1.218 8 W CA 1.099 58.179 57.345 -0.441 0.000 1.245 8 W CB -0.250 29.185 29.460 -0.042 0.000 1.126 8 W HN 0.468 nan 8.180 nan 0.000 0.545 9 D N -0.100 119.796 120.400 -0.840 0.000 2.349 9 D HA -0.055 4.592 4.640 0.012 0.000 0.215 9 D C -0.231 175.967 176.300 -0.170 0.000 1.016 9 D CA 0.454 54.010 54.000 -0.740 0.000 0.870 9 D CB -0.469 39.429 40.800 -1.503 0.000 0.917 9 D HN 0.114 nan 8.370 nan 0.000 0.524 10 D N -0.458 119.857 120.400 -0.143 0.000 3.118 10 D HA 0.163 4.810 4.640 0.012 0.000 0.259 10 D C -2.189 174.068 176.300 -0.071 0.000 1.292 10 D CA -1.329 52.638 54.000 -0.056 0.000 0.784 10 D CB 1.141 41.886 40.800 -0.092 0.000 1.413 10 D HN -0.213 nan 8.370 nan 0.000 0.583 11 P HA -0.009 nan 4.420 nan 0.000 0.218 11 P C 1.263 178.604 177.300 0.068 0.000 1.149 11 P CA 0.768 63.882 63.100 0.024 0.000 0.817 11 P CB 0.317 32.153 31.700 0.226 0.000 0.785 12 L N -1.050 120.195 121.223 0.036 0.000 2.629 12 L HA 0.187 4.534 4.340 0.012 0.000 0.230 12 L C 0.296 177.149 176.870 -0.028 0.000 1.151 12 L CA -0.232 54.618 54.840 0.017 0.000 0.924 12 L CB -0.708 41.362 42.059 0.019 0.000 1.137 12 L HN -0.106 nan 8.230 nan 0.000 0.457 13 L N 0.044 121.220 121.223 -0.080 0.000 3.795 13 L HA -0.269 4.078 4.340 0.012 0.000 0.489 13 L C 1.587 178.416 176.870 -0.067 0.000 1.259 13 L CA -0.278 54.483 54.840 -0.132 0.000 0.765 13 L CB -1.104 40.847 42.059 -0.181 0.000 1.519 13 L HN 0.309 nan 8.230 nan 0.000 0.842 14 L N 0.673 121.876 121.223 -0.034 0.000 2.089 14 L HA -0.223 4.124 4.340 0.012 0.000 0.213 14 L C 1.984 178.857 176.870 0.004 0.000 1.079 14 L CA 2.698 57.541 54.840 0.006 0.000 0.758 14 L CB -0.349 41.731 42.059 0.036 0.000 0.891 14 L HN 0.521 nan 8.230 nan 0.000 0.433 15 D N -1.073 119.310 120.400 -0.028 0.000 2.158 15 D HA -0.236 4.412 4.640 0.012 0.000 0.197 15 D C 2.083 178.364 176.300 -0.032 0.000 0.995 15 D CA 1.390 55.371 54.000 -0.032 0.000 0.846 15 D CB -0.028 40.736 40.800 -0.060 0.000 0.941 15 D HN 0.600 nan 8.370 nan 0.000 0.456 16 Q N -0.830 118.942 119.800 -0.047 0.000 2.378 16 Q HA -0.008 4.339 4.340 0.012 0.000 0.205 16 Q C 1.739 177.732 176.000 -0.013 0.000 0.954 16 Q CA 0.470 56.251 55.803 -0.037 0.000 0.901 16 Q CB 0.142 28.845 28.738 -0.057 0.000 0.981 16 Q HN 0.490 nan 8.270 nan 0.000 0.483 17 Q N -0.062 119.739 119.800 0.001 0.000 2.425 17 Q HA 0.130 4.477 4.340 0.012 0.000 0.204 17 Q C 0.040 176.063 176.000 0.037 0.000 0.933 17 Q CA 0.147 55.962 55.803 0.021 0.000 0.939 17 Q CB 0.443 29.200 28.738 0.032 0.000 1.044 17 Q HN 0.278 nan 8.270 nan 0.000 0.513 18 L N 0.525 121.767 121.223 0.031 0.000 2.343 18 L HA 0.507 4.854 4.340 0.012 0.000 0.275 18 L C 0.135 177.015 176.870 0.017 0.000 1.056 18 L CA -1.016 53.845 54.840 0.034 0.000 0.804 18 L CB 0.975 43.053 42.059 0.031 0.000 1.203 18 L HN 0.001 nan 8.230 nan 0.000 0.440 19 A N 1.041 123.871 122.820 0.016 0.000 2.313 19 A HA 0.134 4.461 4.320 0.012 0.000 0.261 19 A C 0.648 178.231 177.584 -0.001 0.000 1.090 19 A CA -0.389 51.652 52.037 0.007 0.000 0.807 19 A CB 0.238 19.242 19.000 0.008 0.000 1.055 19 A HN 0.837 nan 8.150 nan 0.000 0.492 20 D N 0.379 120.776 120.400 -0.004 0.000 2.149 20 D HA -0.165 4.482 4.640 0.012 0.000 0.198 20 D C 1.469 177.762 176.300 -0.011 0.000 0.990 20 D CA 1.859 55.854 54.000 -0.009 0.000 0.839 20 D CB -0.166 40.628 40.800 -0.009 0.000 0.948 20 D HN 0.748 nan 8.370 nan 0.000 0.460 21 D N 0.925 121.318 120.400 -0.012 0.000 2.144 21 D HA -0.169 4.478 4.640 0.012 0.000 0.200 21 D C 1.606 177.895 176.300 -0.019 0.000 0.978 21 D CA 0.886 54.877 54.000 -0.016 0.000 0.833 21 D CB -0.671 40.118 40.800 -0.018 0.000 0.961 21 D HN 0.272 nan 8.370 nan 0.000 0.470 22 E N 0.415 120.605 120.200 -0.016 0.000 2.077 22 E HA -0.090 4.268 4.350 0.012 0.000 0.193 22 E C 2.425 179.011 176.600 -0.022 0.000 0.989 22 E CA 0.680 57.066 56.400 -0.022 0.000 0.800 22 E CB -0.025 29.670 29.700 -0.010 0.000 0.746 22 E HN 0.265 nan 8.360 nan 0.000 0.452 23 R N 0.026 120.517 120.500 -0.015 0.000 2.105 23 R HA -0.141 4.206 4.340 0.012 0.000 0.239 23 R C 2.296 178.586 176.300 -0.018 0.000 1.135 23 R CA 1.475 57.565 56.100 -0.017 0.000 0.967 23 R CB -0.247 30.042 30.300 -0.017 0.000 0.861 23 R HN 0.165 nan 8.270 nan 0.000 0.442 24 M N 0.423 120.013 119.600 -0.016 0.000 2.200 24 M HA -0.065 4.423 4.480 0.012 0.000 0.265 24 M C 1.879 178.173 176.300 -0.009 0.000 1.066 24 M CA 1.383 56.675 55.300 -0.012 0.000 1.127 24 M CB 0.054 32.646 32.600 -0.012 0.000 1.379 24 M HN -0.118 nan 8.290 nan 0.000 0.420 25 V N 0.576 120.479 119.914 -0.018 0.000 2.287 25 V HA -0.309 3.818 4.120 0.012 0.000 0.248 25 V C 2.592 178.680 176.094 -0.009 0.000 1.053 25 V CA 2.378 64.665 62.300 -0.021 0.000 1.027 25 V CB -0.989 30.811 31.823 -0.038 0.000 0.646 25 V HN 0.562 nan 8.190 nan 0.000 0.447 26 R N 0.061 120.551 120.500 -0.016 0.000 2.083 26 R HA -0.219 4.128 4.340 0.012 0.000 0.237 26 R C 2.039 178.364 176.300 0.040 0.000 1.137 26 R CA 2.346 58.446 56.100 0.001 0.000 0.951 26 R CB -0.458 29.834 30.300 -0.013 0.000 0.851 26 R HN 0.512 nan 8.270 nan 0.000 0.434 27 D N 0.152 120.564 120.400 0.020 0.000 2.144 27 D HA -0.097 4.550 4.640 0.012 0.000 0.200 27 D C 1.718 178.070 176.300 0.087 0.000 0.978 27 D CA 1.401 55.423 54.000 0.037 0.000 0.833 27 D CB -0.239 40.561 40.800 0.000 0.000 0.961 27 D HN 0.403 nan 8.370 nan 0.000 0.470 28 A N 1.007 123.862 122.820 0.058 0.000 1.877 28 A HA -0.035 4.292 4.320 0.012 0.000 0.216 28 A C 2.310 179.955 177.584 0.100 0.000 1.186 28 A CA 2.183 54.257 52.037 0.062 0.000 0.620 28 A CB -0.764 18.250 19.000 0.023 0.000 0.822 28 A HN 0.231 nan 8.150 nan 0.000 0.443 29 A N -1.027 121.849 122.820 0.094 0.000 1.902 29 A HA -0.163 4.164 4.320 0.012 0.000 0.217 29 A C 2.006 179.679 177.584 0.148 0.000 1.181 29 A CA 2.078 54.188 52.037 0.123 0.000 0.623 29 A CB -0.903 18.144 19.000 0.078 0.000 0.818 29 A HN 0.788 nan 8.150 nan 0.000 0.443 30 H N -0.103 118.995 119.070 0.046 0.000 2.293 30 H HA -0.006 4.551 4.556 0.002 0.000 0.300 30 H C 2.221 177.562 175.328 0.023 0.000 1.082 30 H CA 2.159 58.225 56.048 0.030 0.000 1.308 30 H CB -0.232 29.540 29.762 0.018 0.000 1.375 30 H HN 0.393 nan 8.280 nan 0.000 0.495 31 A N -0.112 122.798 122.820 0.150 0.000 1.908 31 A HA -0.252 4.076 4.320 0.012 0.000 0.218 31 A C 2.374 179.970 177.584 0.020 0.000 1.181 31 A CA 1.801 53.885 52.037 0.078 0.000 0.627 31 A CB -1.459 17.603 19.000 0.103 0.000 0.818 31 A HN 0.750 nan 8.150 nan 0.000 0.445 32 Y N 0.285 120.558 120.300 -0.045 0.000 2.114 32 Y HA -0.074 4.490 4.550 0.024 0.000 0.284 32 Y C 2.700 178.537 175.900 -0.106 0.000 1.143 32 Y CA 1.672 59.731 58.100 -0.068 0.000 1.135 32 Y CB -0.442 37.982 38.460 -0.060 0.000 0.980 32 Y HN 0.320 nan 8.280 nan 0.000 0.499 33 A N 0.329 122.974 122.820 -0.293 0.000 1.883 33 A HA -0.240 4.087 4.320 0.012 0.000 0.217 33 A C 2.050 179.417 177.584 -0.362 0.000 1.186 33 A CA 1.966 53.779 52.037 -0.373 0.000 0.624 33 A CB -0.694 18.217 19.000 -0.148 0.000 0.822 33 A HN 0.599 nan 8.150 nan 0.000 0.444 34 Q N -0.814 118.782 119.800 -0.341 0.000 2.172 34 Q HA -0.055 4.292 4.340 0.012 0.000 0.200 34 Q C 2.156 178.028 176.000 -0.214 0.000 0.964 34 Q CA 1.424 57.055 55.803 -0.286 0.000 0.855 34 Q CB -0.738 27.773 28.738 -0.378 0.000 0.918 34 Q HN 0.659 nan 8.270 nan 0.000 0.444 35 G N 0.677 109.347 108.800 -0.218 0.000 2.408 35 G HA2 -0.137 3.830 3.960 0.012 0.000 0.215 35 G HA3 -0.137 3.830 3.960 0.012 0.000 0.215 35 G C 1.530 176.312 174.900 -0.195 0.000 1.156 35 G CA 0.304 45.310 45.100 -0.157 0.000 0.793 35 G HN 0.127 nan 8.290 nan 0.000 0.535 36 K N -0.657 119.528 120.400 -0.359 0.000 2.474 36 K HA 0.361 4.688 4.320 0.012 0.000 0.202 36 K C 2.166 178.511 176.600 -0.425 0.000 1.248 36 K CA -0.049 56.014 56.287 -0.374 0.000 0.946 36 K CB 0.325 32.559 32.500 -0.443 0.000 1.102 36 K HN 0.277 nan 8.250 nan 0.000 0.541 37 L N 0.473 121.374 121.223 -0.538 0.000 2.221 37 L HA 0.161 4.508 4.340 0.012 0.000 0.202 37 L C 2.472 179.246 176.870 -0.161 0.000 1.074 37 L CA 0.813 55.375 54.840 -0.462 0.000 0.795 37 L CB -0.518 41.185 42.059 -0.594 0.000 0.960 37 L HN -0.020 nan 8.230 nan 0.000 0.458 38 A N 1.096 123.829 122.820 -0.146 0.000 1.908 38 A HA -0.117 4.210 4.320 0.012 0.000 0.218 38 A C -0.124 177.439 177.584 -0.034 0.000 1.181 38 A CA 1.703 53.704 52.037 -0.060 0.000 0.627 38 A CB -1.791 17.161 19.000 -0.081 0.000 0.818 38 A HN 0.295 nan 8.150 nan 0.000 0.445 39 P HA -0.037 nan 4.420 nan 0.000 0.226 39 P C 1.309 178.614 177.300 0.009 0.000 1.153 39 P CA 0.818 63.904 63.100 -0.024 0.000 0.777 39 P CB -0.005 31.673 31.700 -0.037 0.000 0.794 40 R N -0.986 119.525 120.500 0.018 0.000 2.140 40 R HA 0.052 4.400 4.340 0.012 0.000 0.213 40 R C 2.121 178.511 176.300 0.149 0.000 1.059 40 R CA 0.380 56.528 56.100 0.080 0.000 1.000 40 R CB -0.960 29.386 30.300 0.078 0.000 0.910 40 R HN 0.057 nan 8.270 nan 0.000 0.455 41 V N 0.798 120.809 119.914 0.162 0.000 2.427 41 V HA -0.218 3.909 4.120 0.012 0.000 0.248 41 V C 1.684 177.837 176.094 0.099 0.000 1.051 41 V CA 2.172 64.579 62.300 0.177 0.000 1.048 41 V CB -0.148 31.759 31.823 0.139 0.000 0.666 41 V HN 0.346 nan 8.190 nan 0.000 0.456 42 T N -0.084 114.505 114.554 0.058 0.000 2.708 42 T HA -0.138 4.219 4.350 0.012 0.000 0.266 42 T C 1.807 176.558 174.700 0.084 0.000 1.037 42 T CA 1.658 63.780 62.100 0.037 0.000 1.146 42 T CB -0.227 68.647 68.868 0.009 0.000 0.865 42 T HN 0.508 nan 8.240 nan 0.000 0.435 43 E N 1.111 121.376 120.200 0.108 0.000 2.107 43 E HA 0.083 4.440 4.350 0.012 0.000 0.191 43 E C 2.554 179.267 176.600 0.188 0.000 0.982 43 E CA 0.885 57.381 56.400 0.161 0.000 0.809 43 E CB -0.486 29.330 29.700 0.193 0.000 0.756 43 E HN 0.487 nan 8.360 nan 0.000 0.459 44 A N 0.810 123.733 122.820 0.173 0.000 1.902 44 A HA -0.177 4.151 4.320 0.012 0.000 0.217 44 A C 2.085 179.742 177.584 0.122 0.000 1.181 44 A CA 1.237 53.372 52.037 0.163 0.000 0.623 44 A CB -0.796 18.319 19.000 0.191 0.000 0.818 44 A HN 0.271 nan 8.150 nan 0.000 0.443 45 F N 0.081 120.015 119.950 -0.027 0.000 2.163 45 F HA -0.071 4.467 4.527 0.018 0.000 0.297 45 F C 2.413 178.170 175.800 -0.072 0.000 1.094 45 F CA 1.840 59.802 58.000 -0.063 0.000 1.290 45 F CB -0.154 38.787 39.000 -0.098 0.000 1.017 45 F HN 0.173 nan 8.300 nan 0.000 0.483 46 R N -0.806 119.741 120.500 0.079 0.000 2.081 46 R HA -0.179 4.169 4.340 0.012 0.000 0.235 46 R C 1.481 177.593 176.300 -0.313 0.000 1.131 46 R CA 2.222 58.230 56.100 -0.154 0.000 0.960 46 R CB -0.476 29.634 30.300 -0.318 0.000 0.856 46 R HN 0.434 nan 8.270 nan 0.000 0.436 47 H N -1.040 118.036 119.070 0.011 0.000 2.586 47 H HA 0.174 4.737 4.556 0.011 0.000 0.273 47 H C -0.373 174.944 175.328 -0.019 0.000 0.997 47 H CA 0.255 56.301 56.048 -0.003 0.000 1.177 47 H CB 0.609 30.382 29.762 0.017 0.000 1.471 47 H HN 0.259 nan 8.280 nan 0.000 0.538 48 E N 1.809 122.022 120.200 0.020 0.000 2.271 48 E HA -0.167 4.190 4.350 0.012 0.000 0.223 48 E C -0.722 175.924 176.600 0.077 0.000 1.223 48 E CA 0.486 56.883 56.400 -0.004 0.000 0.704 48 E CB -0.775 28.915 29.700 -0.017 0.000 1.194 48 E HN 0.532 nan 8.360 nan 0.000 0.375 49 T N -1.568 113.046 114.554 0.100 0.000 2.888 49 T HA 0.639 4.996 4.350 0.012 0.000 0.284 49 T C 0.025 174.803 174.700 0.131 0.000 1.017 49 T CA -0.541 61.629 62.100 0.116 0.000 1.022 49 T CB 2.153 71.092 68.868 0.117 0.000 1.013 49 T HN 0.028 nan 8.240 nan 0.000 0.465 50 T N 2.129 116.768 114.554 0.142 0.000 2.856 50 T HA 0.495 4.852 4.350 0.012 0.000 0.283 50 T C -1.305 173.497 174.700 0.170 0.000 1.008 50 T CA -0.516 61.690 62.100 0.176 0.000 0.997 50 T CB 1.493 70.475 68.868 0.190 0.000 0.992 50 T HN 0.796 nan 8.240 nan 0.000 0.454 51 D N 1.721 122.232 120.400 0.185 0.000 2.441 51 D HA 0.504 5.151 4.640 0.012 0.000 0.231 51 D C 0.887 177.308 176.300 0.201 0.000 1.073 51 D CA -0.741 53.355 54.000 0.159 0.000 0.850 51 D CB 1.262 42.136 40.800 0.123 0.000 1.062 51 D HN 0.501 nan 8.370 nan 0.000 0.524 52 A N 3.543 126.496 122.820 0.222 0.000 2.070 52 A HA 0.016 4.343 4.320 0.012 0.000 0.220 52 A C 2.027 179.801 177.584 0.318 0.000 1.159 52 A CA 1.525 53.753 52.037 0.318 0.000 0.656 52 A CB -0.354 18.767 19.000 0.201 0.000 0.800 52 A HN 0.622 nan 8.150 nan 0.000 0.453 53 A N 0.071 123.009 122.820 0.196 0.000 2.070 53 A HA -0.066 4.262 4.320 0.012 0.000 0.220 53 A C 1.943 179.612 177.584 0.142 0.000 1.159 53 A CA 1.257 53.387 52.037 0.154 0.000 0.656 53 A CB -0.624 18.439 19.000 0.105 0.000 0.800 53 A HN 0.534 nan 8.150 nan 0.000 0.453 54 I N -1.622 119.019 120.570 0.118 0.000 2.248 54 I HA -0.308 3.869 4.170 0.012 0.000 0.248 54 I C 2.134 178.234 176.117 -0.028 0.000 1.107 54 I CA 1.486 62.798 61.300 0.021 0.000 1.373 54 I CB -0.393 37.544 38.000 -0.106 0.000 1.055 54 I HN 0.359 nan 8.210 nan 0.000 0.418 55 F N 0.762 120.746 119.950 0.056 0.000 2.134 55 F HA -0.166 4.371 4.527 0.017 0.000 0.299 55 F C 2.672 178.472 175.800 -0.000 0.000 1.097 55 F CA 1.377 59.398 58.000 0.036 0.000 1.264 55 F CB -0.428 38.607 39.000 0.058 0.000 1.001 55 F HN -0.099 nan 8.300 nan 0.000 0.479 56 R N 0.145 120.758 120.500 0.188 0.000 2.090 56 R HA -0.112 4.235 4.340 0.012 0.000 0.228 56 R C 1.998 178.298 176.300 0.000 0.000 1.110 56 R CA 1.364 57.516 56.100 0.086 0.000 0.973 56 R CB -0.447 29.904 30.300 0.086 0.000 0.869 56 R HN 0.378 nan 8.270 nan 0.000 0.440 57 E N 0.692 120.880 120.200 -0.021 0.000 2.051 57 E HA -0.194 4.163 4.350 0.012 0.000 0.192 57 E C 2.060 178.447 176.600 -0.355 0.000 0.991 57 E CA 1.487 57.812 56.400 -0.126 0.000 0.799 57 E CB -0.081 29.620 29.700 0.002 0.000 0.748 57 E HN 0.276 nan 8.360 nan 0.000 0.449 58 M N 0.186 119.561 119.600 -0.375 0.000 2.117 58 M HA -0.097 4.390 4.480 0.012 0.000 0.262 58 M C 2.493 178.663 176.300 -0.215 0.000 1.065 58 M CA 1.632 56.686 55.300 -0.410 0.000 1.114 58 M CB -0.465 31.985 32.600 -0.251 0.000 1.361 58 M HN 0.220 nan 8.290 nan 0.000 0.408 59 G N 0.063 108.804 108.800 -0.099 0.000 2.422 59 G HA2 -0.243 3.725 3.960 0.012 0.000 0.218 59 G HA3 -0.243 3.725 3.960 0.012 0.000 0.218 59 G C 1.505 176.359 174.900 -0.077 0.000 1.146 59 G CA 1.406 46.474 45.100 -0.054 0.000 0.769 59 G HN 0.562 nan 8.290 nan 0.000 0.547 60 E N 0.770 120.916 120.200 -0.090 0.000 2.153 60 E HA 0.017 4.374 4.350 0.012 0.000 0.194 60 E C 2.272 178.815 176.600 -0.095 0.000 0.988 60 E CA 1.140 57.492 56.400 -0.080 0.000 0.811 60 E CB -0.418 29.242 29.700 -0.068 0.000 0.746 60 E HN 0.565 nan 8.360 nan 0.000 0.466 61 I N -1.014 119.471 120.570 -0.143 0.000 2.617 61 I HA 0.186 4.363 4.170 0.012 0.000 0.256 61 I C 1.937 177.992 176.117 -0.103 0.000 1.167 61 I CA 0.923 62.143 61.300 -0.133 0.000 1.469 61 I CB 0.389 38.265 38.000 -0.207 0.000 1.098 61 I HN 0.474 nan 8.210 nan 0.000 0.436 62 G N 0.767 109.504 108.800 -0.105 0.000 2.145 62 G HA2 -0.190 3.777 3.960 0.012 0.000 0.176 62 G HA3 -0.190 3.777 3.960 0.012 0.000 0.176 62 G C 0.505 175.356 174.900 -0.081 0.000 1.013 62 G CA -0.243 44.807 45.100 -0.084 0.000 0.689 62 G HN 0.284 nan 8.290 nan 0.000 0.506 63 L N -0.470 120.697 121.223 -0.093 0.000 2.567 63 L HA 0.386 4.733 4.340 0.012 0.000 0.225 63 L C 1.244 178.093 176.870 -0.036 0.000 1.119 63 L CA 0.246 55.047 54.840 -0.064 0.000 0.871 63 L CB 0.027 42.035 42.059 -0.086 0.000 1.036 63 L HN 0.217 nan 8.230 nan 0.000 0.459 64 L N 0.255 121.453 121.223 -0.042 0.000 2.289 64 L HA 0.448 4.796 4.340 0.012 0.000 0.285 64 L C 0.952 177.783 176.870 -0.066 0.000 1.049 64 L CA -0.425 54.405 54.840 -0.018 0.000 0.804 64 L CB 1.257 43.334 42.059 0.029 0.000 1.195 64 L HN 0.186 nan 8.230 nan 0.000 0.428 65 G N 3.759 112.496 108.800 -0.105 0.000 2.371 65 G HA2 -0.187 3.781 3.960 0.012 0.000 0.299 65 G HA3 -0.187 3.781 3.960 0.012 0.000 0.299 65 G C -1.689 173.071 174.900 -0.234 0.000 1.014 65 G CA -0.394 44.590 45.100 -0.192 0.000 1.097 65 G HN 0.584 nan 8.290 nan 0.000 0.512 66 P HA -0.157 nan 4.420 nan 0.000 0.216 66 P C 2.095 179.235 177.300 -0.267 0.000 1.150 66 P CA 2.221 65.198 63.100 -0.205 0.000 0.843 66 P CB -0.080 31.536 31.700 -0.140 0.000 0.787 67 T N -4.537 109.786 114.554 -0.384 0.000 3.100 67 T HA 0.072 4.429 4.350 0.012 0.000 0.253 67 T C 0.881 175.317 174.700 -0.440 0.000 1.118 67 T CA -0.023 61.818 62.100 -0.431 0.000 1.058 67 T CB -0.598 67.908 68.868 -0.603 0.000 0.953 67 T HN -0.174 nan 8.240 nan 0.000 0.515 68 I N 3.451 123.765 120.570 -0.427 0.000 2.533 68 I HA 0.323 4.501 4.170 0.012 0.000 0.284 68 I C -2.271 173.655 176.117 -0.319 0.000 1.109 68 I CA -3.311 57.683 61.300 -0.510 0.000 1.412 68 I CB 0.277 38.066 38.000 -0.352 0.000 1.396 68 I HN 0.013 nan 8.210 nan 0.000 0.543 69 P HA 0.015 nan 4.420 nan 0.000 0.269 69 P C 0.959 178.204 177.300 -0.092 0.000 1.217 69 P CA -0.100 62.925 63.100 -0.126 0.000 0.783 69 P CB 0.763 32.444 31.700 -0.031 0.000 0.898 70 E N 1.793 121.934 120.200 -0.098 0.000 2.118 70 E HA -0.301 4.056 4.350 0.012 0.000 0.195 70 E C 1.662 178.189 176.600 -0.122 0.000 0.992 70 E CA 1.215 57.559 56.400 -0.094 0.000 0.804 70 E CB -0.034 29.615 29.700 -0.085 0.000 0.741 70 E HN 0.504 nan 8.360 nan 0.000 0.458 71 Q N -0.759 118.921 119.800 -0.200 0.000 2.234 71 Q HA -0.203 4.144 4.340 0.012 0.000 0.206 71 Q C 0.598 176.360 176.000 -0.396 0.000 0.980 71 Q CA 1.437 57.034 55.803 -0.343 0.000 0.869 71 Q CB -0.317 28.111 28.738 -0.516 0.000 0.912 71 Q HN 0.429 nan 8.270 nan 0.000 0.436 72 Y N -0.377 119.914 120.300 -0.015 0.000 2.636 72 Y HA 0.436 4.993 4.550 0.012 0.000 0.260 72 Y C 1.291 177.161 175.900 -0.049 0.000 1.177 72 Y CA -0.171 57.922 58.100 -0.011 0.000 1.209 72 Y CB 1.077 39.559 38.460 0.036 0.000 1.166 72 Y HN 0.314 nan 8.280 nan 0.000 0.531 73 G N -0.599 108.218 108.800 0.029 0.000 2.175 73 G HA2 -0.224 3.743 3.960 0.012 0.000 0.244 73 G HA3 -0.224 3.743 3.960 0.012 0.000 0.244 73 G C 0.752 175.630 174.900 -0.037 0.000 0.982 73 G CA -0.142 44.950 45.100 -0.014 0.000 0.641 73 G HN 0.747 nan 8.290 nan 0.000 0.527 74 G N 0.046 108.817 108.800 -0.048 0.000 2.580 74 G HA2 0.622 4.590 3.960 0.012 0.000 0.278 74 G HA3 0.622 4.590 3.960 0.012 0.000 0.278 74 G C -0.573 174.272 174.900 -0.092 0.000 1.212 74 G CA -0.265 44.782 45.100 -0.089 0.000 0.939 74 G HN 0.129 nan 8.290 nan 0.000 0.513 75 P HA 0.086 nan 4.420 nan 0.000 0.249 75 P C 1.001 178.242 177.300 -0.099 0.000 1.229 75 P CA 0.816 63.861 63.100 -0.090 0.000 0.788 75 P CB 0.399 32.048 31.700 -0.085 0.000 1.072 76 G N 0.561 109.285 108.800 -0.126 0.000 2.338 76 G HA2 -0.241 3.726 3.960 0.012 0.000 0.296 76 G HA3 -0.241 3.726 3.960 0.012 0.000 0.296 76 G C -0.013 174.814 174.900 -0.122 0.000 1.040 76 G CA 0.133 45.155 45.100 -0.130 0.000 1.004 76 G HN 0.290 nan 8.290 nan 0.000 0.509 77 L N -0.894 120.243 121.223 -0.143 0.000 2.970 77 L HA 0.828 5.175 4.340 0.012 0.000 0.214 77 L C 0.731 177.502 176.870 -0.166 0.000 1.317 77 L CA -0.617 54.149 54.840 -0.124 0.000 1.187 77 L CB 0.416 42.414 42.059 -0.103 0.000 2.155 77 L HN 0.395 nan 8.230 nan 0.000 0.554 78 D N -3.585 116.729 120.400 -0.143 0.000 2.732 78 D HA 0.198 4.845 4.640 0.012 0.000 0.292 78 D C 0.244 176.459 176.300 -0.143 0.000 1.135 78 D CA -0.577 53.319 54.000 -0.173 0.000 1.071 78 D CB 0.385 41.154 40.800 -0.053 0.000 1.457 78 D HN 0.289 nan 8.370 nan 0.000 0.547 79 Y N -0.414 119.896 120.300 0.016 0.000 2.242 79 Y HA -0.073 4.484 4.550 0.011 0.000 0.291 79 Y C 2.370 178.376 175.900 0.177 0.000 1.137 79 Y CA 0.969 59.112 58.100 0.072 0.000 1.181 79 Y CB -0.440 37.916 38.460 -0.173 0.000 0.989 79 Y HN 0.194 nan 8.280 nan 0.000 0.527 80 V N -1.101 118.961 119.914 0.247 0.000 2.343 80 V HA -0.308 3.819 4.120 0.012 0.000 0.247 80 V C 2.287 178.297 176.094 -0.139 0.000 1.051 80 V CA 2.156 64.525 62.300 0.115 0.000 1.036 80 V CB -0.884 31.021 31.823 0.137 0.000 0.654 80 V HN 0.343 nan 8.190 nan 0.000 0.451 81 S N -1.438 114.228 115.700 -0.057 0.000 2.359 81 S HA -0.256 4.221 4.470 0.012 0.000 0.224 81 S C 1.805 176.356 174.600 -0.082 0.000 1.035 81 S CA 1.974 60.118 58.200 -0.092 0.000 1.018 81 S CB -0.532 62.637 63.200 -0.053 0.000 0.876 81 S HN 0.723 nan 8.310 nan 0.000 0.448 82 Y N 1.991 122.204 120.300 -0.145 0.000 2.114 82 Y HA -0.233 4.324 4.550 0.013 0.000 0.282 82 Y C 2.497 178.252 175.900 -0.242 0.000 1.165 82 Y CA 1.182 59.220 58.100 -0.104 0.000 1.148 82 Y CB -0.726 37.758 38.460 0.041 0.000 0.972 82 Y HN 0.328 nan 8.280 nan 0.000 0.504 83 G N 0.486 108.921 108.800 -0.609 0.000 2.421 83 G HA2 -0.265 3.702 3.960 0.012 0.000 0.216 83 G HA3 -0.265 3.702 3.960 0.012 0.000 0.216 83 G C 1.565 175.699 174.900 -1.276 0.000 1.171 83 G CA 1.210 45.348 45.100 -1.603 0.000 0.775 83 G HN 0.443 nan 8.290 nan 0.000 0.543 84 L N 0.060 120.659 121.223 -1.041 0.000 2.079 84 L HA -0.053 4.294 4.340 0.012 0.000 0.210 84 L C 2.849 179.581 176.870 -0.231 0.000 1.081 84 L CA 0.696 55.219 54.840 -0.528 0.000 0.752 84 L CB -0.344 41.514 42.059 -0.334 0.000 0.896 84 L HN 0.216 nan 8.230 nan 0.000 0.433 85 I N -0.269 120.186 120.570 -0.192 0.000 2.142 85 I HA -0.284 3.893 4.170 0.012 0.000 0.240 85 I C 2.838 178.926 176.117 -0.049 0.000 1.078 85 I CA 1.191 62.453 61.300 -0.062 0.000 1.343 85 I CB -0.517 37.485 38.000 0.004 0.000 1.046 85 I HN 0.195 nan 8.210 nan 0.000 0.405 86 A N 0.874 123.616 122.820 -0.130 0.000 1.892 86 A HA -0.291 4.037 4.320 0.012 0.000 0.218 86 A C 2.438 180.012 177.584 -0.017 0.000 1.188 86 A CA 2.162 54.140 52.037 -0.099 0.000 0.631 86 A CB -0.776 18.075 19.000 -0.249 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.447 87 R N -0.630 119.873 120.500 0.006 0.000 2.091 87 R HA -0.165 4.182 4.340 0.012 0.000 0.238 87 R C 1.847 178.196 176.300 0.082 0.000 1.136 87 R CA 1.732 57.889 56.100 0.094 0.000 0.959 87 R CB -0.204 30.228 30.300 0.220 0.000 0.856 87 R HN 0.451 nan 8.270 nan 0.000 0.437 88 E N 0.056 120.299 120.200 0.072 0.000 2.150 88 E HA -0.104 4.253 4.350 0.012 0.000 0.193 88 E C 2.065 178.709 176.600 0.075 0.000 0.985 88 E CA 1.007 57.465 56.400 0.096 0.000 0.814 88 E CB -0.097 29.671 29.700 0.113 0.000 0.752 88 E HN 0.231 nan 8.360 nan 0.000 0.466 89 V N 0.970 120.928 119.914 0.073 0.000 2.379 89 V HA -0.195 3.932 4.120 0.012 0.000 0.245 89 V C 2.362 178.525 176.094 0.116 0.000 1.044 89 V CA 1.840 64.195 62.300 0.091 0.000 1.036 89 V CB -0.358 31.526 31.823 0.103 0.000 0.664 89 V HN 0.220 nan 8.190 nan 0.000 0.453 90 E N 0.128 120.385 120.200 0.096 0.000 2.274 90 E HA -0.188 4.169 4.350 0.012 0.000 0.194 90 E C 2.356 179.034 176.600 0.130 0.000 0.996 90 E CA 0.481 56.944 56.400 0.105 0.000 0.840 90 E CB -0.096 29.640 29.700 0.060 0.000 0.772 90 E HN 0.411 nan 8.360 nan 0.000 0.491 91 R N -0.074 120.484 120.500 0.097 0.000 2.139 91 R HA -0.163 4.184 4.340 0.012 0.000 0.243 91 R C 1.782 178.194 176.300 0.187 0.000 1.145 91 R CA 1.570 57.724 56.100 0.091 0.000 0.976 91 R CB -0.018 30.334 30.300 0.086 0.000 0.866 91 R HN 0.133 nan 8.270 nan 0.000 0.449 92 V N -0.493 119.516 119.914 0.158 0.000 2.283 92 V HA -0.032 4.096 4.120 0.012 0.000 0.239 92 V C 0.390 176.573 176.094 0.148 0.000 1.035 92 V CA 1.616 64.003 62.300 0.144 0.000 1.018 92 V CB -0.227 31.654 31.823 0.096 0.000 0.658 92 V HN 0.376 nan 8.190 nan 0.000 0.459 93 D N -2.813 117.691 120.400 0.173 0.000 2.878 93 D HA 0.292 4.939 4.640 0.012 0.000 0.211 93 D C 0.521 176.855 176.300 0.057 0.000 1.271 93 D CA -0.017 54.005 54.000 0.037 0.000 0.845 93 D CB 1.911 42.611 40.800 -0.167 0.000 1.679 93 D HN -0.085 nan 8.370 nan 0.000 0.536 94 S N 1.320 117.050 115.700 0.051 0.000 2.400 94 S HA -0.067 4.410 4.470 0.012 0.000 0.232 94 S C 1.950 176.552 174.600 0.005 0.000 1.025 94 S CA 1.221 59.445 58.200 0.041 0.000 0.993 94 S CB -0.163 63.066 63.200 0.048 0.000 0.808 94 S HN 0.652 nan 8.310 nan 0.000 0.478 95 G N 0.134 108.897 108.800 -0.061 0.000 2.418 95 G HA2 -0.194 3.773 3.960 0.012 0.000 0.217 95 G HA3 -0.194 3.773 3.960 0.012 0.000 0.217 95 G C 1.104 175.974 174.900 -0.050 0.000 1.158 95 G CA 0.604 45.652 45.100 -0.087 0.000 0.771 95 G HN 0.586 nan 8.290 nan 0.000 0.545 96 Y N 0.041 120.362 120.300 0.034 0.000 2.200 96 Y HA -0.047 4.507 4.550 0.006 0.000 0.290 96 Y C 3.054 178.950 175.900 -0.006 0.000 1.137 96 Y CA 0.934 59.032 58.100 -0.005 0.000 1.163 96 Y CB -0.077 38.378 38.460 -0.009 0.000 0.988 96 Y HN 0.011 nan 8.280 nan 0.000 0.518 97 R N 0.456 121.050 120.500 0.157 0.000 2.096 97 R HA -0.165 4.182 4.340 0.012 0.000 0.235 97 R C 2.441 178.783 176.300 0.071 0.000 1.127 97 R CA 1.522 57.679 56.100 0.095 0.000 0.968 97 R CB -0.679 29.659 30.300 0.062 0.000 0.861 97 R HN 0.245 nan 8.270 nan 0.000 0.440 98 S N 0.335 116.065 115.700 0.050 0.000 2.370 98 S HA -0.137 4.340 4.470 0.012 0.000 0.226 98 S C 2.115 176.769 174.600 0.089 0.000 1.033 98 S CA 1.528 59.744 58.200 0.027 0.000 1.011 98 S CB -0.074 63.122 63.200 -0.007 0.000 0.852 98 S HN 0.336 nan 8.310 nan 0.000 0.457 99 M N 0.674 120.345 119.600 0.118 0.000 2.080 99 M HA -0.142 4.345 4.480 0.012 0.000 0.260 99 M C 2.443 178.859 176.300 0.194 0.000 1.068 99 M CA 2.094 57.502 55.300 0.180 0.000 1.109 99 M CB -0.456 32.161 32.600 0.028 0.000 1.342 99 M HN 0.500 nan 8.290 nan 0.000 0.405 100 M N -0.357 119.304 119.600 0.102 0.000 2.132 100 M HA -0.150 4.337 4.480 0.012 0.000 0.263 100 M C 2.037 178.443 176.300 0.176 0.000 1.065 100 M CA 1.700 57.077 55.300 0.129 0.000 1.122 100 M CB -0.089 32.570 32.600 0.098 0.000 1.365 100 M HN 0.107 nan 8.290 nan 0.000 0.411 101 S N 0.676 116.473 115.700 0.161 0.000 2.365 101 S HA -0.157 4.321 4.470 0.012 0.000 0.225 101 S C 1.846 176.524 174.600 0.131 0.000 1.039 101 S CA 1.761 60.064 58.200 0.171 0.000 1.033 101 S CB -0.651 62.603 63.200 0.090 0.000 0.887 101 S HN 0.472 nan 8.310 nan 0.000 0.447 102 V N 1.413 121.401 119.914 0.124 0.000 2.261 102 V HA -0.220 3.907 4.120 0.012 0.000 0.246 102 V C 2.573 178.748 176.094 0.135 0.000 1.047 102 V CA 2.134 64.506 62.300 0.120 0.000 1.015 102 V CB -0.788 31.134 31.823 0.165 0.000 0.642 102 V HN 0.386 nan 8.190 nan 0.000 0.446 103 Q N 0.266 120.179 119.800 0.188 0.000 2.061 103 Q HA -0.181 4.166 4.340 0.012 0.000 0.204 103 Q C 2.316 178.374 176.000 0.098 0.000 0.984 103 Q CA 2.616 58.523 55.803 0.172 0.000 0.846 103 Q CB -0.307 28.597 28.738 0.277 0.000 0.902 103 Q HN 0.653 nan 8.270 nan 0.000 0.421 104 S N -0.916 114.827 115.700 0.071 0.000 2.336 104 S HA -0.005 4.472 4.470 0.012 0.000 0.216 104 S C 2.049 176.615 174.600 -0.056 0.000 1.032 104 S CA 1.049 59.224 58.200 -0.041 0.000 0.973 104 S CB -0.244 62.874 63.200 -0.138 0.000 0.888 104 S HN 0.316 nan 8.310 nan 0.000 0.455 105 S N 1.066 116.769 115.700 0.005 0.000 2.439 105 S HA 0.284 4.762 4.470 0.012 0.000 0.224 105 S C 1.611 176.225 174.600 0.024 0.000 1.029 105 S CA 0.411 58.629 58.200 0.029 0.000 0.946 105 S CB -0.093 63.188 63.200 0.136 0.000 0.797 105 S HN 0.285 nan 8.310 nan 0.000 0.504 106 L N 0.433 121.651 121.223 -0.009 0.000 2.477 106 L HA 0.202 4.550 4.340 0.012 0.000 0.220 106 L C 1.392 178.396 176.870 0.224 0.000 1.106 106 L CA 0.306 55.090 54.840 -0.092 0.000 0.851 106 L CB 0.080 41.929 42.059 -0.350 0.000 0.994 106 L HN 0.185 nan 8.230 nan 0.000 0.462 107 V N -1.540 118.475 119.914 0.168 0.000 3.029 107 V HA 0.031 4.159 4.120 0.012 0.000 0.230 107 V C 2.031 178.199 176.094 0.123 0.000 1.254 107 V CA 0.450 62.853 62.300 0.171 0.000 1.276 107 V CB 0.277 32.170 31.823 0.116 0.000 1.080 107 V HN 0.157 nan 8.190 nan 0.000 0.495 108 M N -0.025 119.622 119.600 0.079 0.000 2.132 108 M HA -0.120 4.368 4.480 0.012 0.000 0.263 108 M C 2.204 178.541 176.300 0.062 0.000 1.065 108 M CA 1.553 56.883 55.300 0.049 0.000 1.122 108 M CB -0.358 32.236 32.600 -0.009 0.000 1.365 108 M HN 0.226 nan 8.290 nan 0.000 0.411 109 V N 1.238 121.184 119.914 0.054 0.000 2.255 109 V HA -0.182 3.945 4.120 0.012 0.000 0.247 109 V C -0.578 175.552 176.094 0.061 0.000 1.051 109 V CA 2.169 64.507 62.300 0.064 0.000 1.018 109 V CB -1.920 29.936 31.823 0.055 0.000 0.641 109 V HN 0.297 nan 8.190 nan 0.000 0.445 110 P HA -0.109 nan 4.420 nan 0.000 0.219 110 P C 1.821 179.215 177.300 0.157 0.000 1.150 110 P CA 1.534 64.788 63.100 0.256 0.000 0.814 110 P CB -0.004 32.077 31.700 0.634 0.000 0.787 111 I N -1.485 119.159 120.570 0.123 0.000 2.226 111 I HA -0.227 3.951 4.170 0.012 0.000 0.245 111 I C 2.493 178.625 176.117 0.025 0.000 1.100 111 I CA 1.320 62.663 61.300 0.073 0.000 1.374 111 I CB -0.682 37.357 38.000 0.065 0.000 1.057 111 I HN -0.173 nan 8.210 nan 0.000 0.413 112 F N 1.889 121.759 119.950 -0.133 0.000 2.134 112 F HA -0.194 4.341 4.527 0.013 0.000 0.299 112 F C 2.502 178.182 175.800 -0.199 0.000 1.097 112 F CA 1.645 59.529 58.000 -0.193 0.000 1.264 112 F CB -0.107 38.791 39.000 -0.170 0.000 1.001 112 F HN -0.003 nan 8.300 nan 0.000 0.479 113 E N -0.684 119.289 120.200 -0.379 0.000 2.170 113 E HA -0.076 4.281 4.350 0.012 0.000 0.191 113 E C 1.579 177.873 176.600 -0.511 0.000 0.981 113 E CA 1.013 57.019 56.400 -0.658 0.000 0.830 113 E CB -0.289 28.793 29.700 -1.029 0.000 0.775 113 E HN 0.460 nan 8.360 nan 0.000 0.470 114 F N -0.274 119.700 119.950 0.041 0.000 2.728 114 F HA 0.333 4.867 4.527 0.012 0.000 0.314 114 F C 1.307 177.158 175.800 0.085 0.000 1.094 114 F CA -0.427 57.631 58.000 0.096 0.000 1.217 114 F CB -0.042 39.030 39.000 0.120 0.000 1.056 114 F HN -0.192 nan 8.300 nan 0.000 0.577 115 G N 0.390 109.285 108.800 0.158 0.000 2.528 115 G HA2 0.419 4.386 3.960 0.012 0.000 0.289 115 G HA3 0.419 4.386 3.960 0.012 0.000 0.289 115 G C 0.032 174.996 174.900 0.106 0.000 1.192 115 G CA -0.242 44.907 45.100 0.081 0.000 0.921 115 G HN 0.186 nan 8.290 nan 0.000 0.512 116 S N -0.348 115.378 115.700 0.043 0.000 2.624 116 S HA 0.151 4.628 4.470 0.012 0.000 0.263 116 S C 0.692 175.336 174.600 0.073 0.000 1.287 116 S CA -0.199 58.048 58.200 0.078 0.000 0.990 116 S CB 1.262 64.478 63.200 0.026 0.000 0.950 116 S HN 0.479 nan 8.310 nan 0.000 0.561 117 D N 1.322 121.775 120.400 0.089 0.000 2.123 117 D HA -0.082 4.566 4.640 0.012 0.000 0.196 117 D C 2.219 178.570 176.300 0.085 0.000 0.992 117 D CA 1.837 55.892 54.000 0.091 0.000 0.833 117 D CB -0.921 39.940 40.800 0.103 0.000 0.954 117 D HN 0.701 nan 8.370 nan 0.000 0.455 118 A N 0.769 123.632 122.820 0.072 0.000 1.908 118 A HA -0.255 4.072 4.320 0.012 0.000 0.218 118 A C 2.160 179.781 177.584 0.063 0.000 1.181 118 A CA 1.659 53.731 52.037 0.060 0.000 0.627 118 A CB -0.672 18.359 19.000 0.052 0.000 0.818 118 A HN 0.234 nan 8.150 nan 0.000 0.445 119 Q N -0.410 119.450 119.800 0.101 0.000 2.084 119 Q HA -0.158 4.189 4.340 0.012 0.000 0.202 119 Q C 2.120 178.229 176.000 0.182 0.000 0.978 119 Q CA 1.710 57.642 55.803 0.214 0.000 0.844 119 Q CB -0.172 28.691 28.738 0.208 0.000 0.898 119 Q HN 0.649 nan 8.270 nan 0.000 0.426 120 K N 0.735 121.156 120.400 0.035 0.000 2.057 120 K HA -0.171 4.156 4.320 0.012 0.000 0.207 120 K C 1.938 178.511 176.600 -0.045 0.000 1.049 120 K CA 1.368 57.569 56.287 -0.142 0.000 0.931 120 K CB -0.027 32.179 32.500 -0.490 0.000 0.714 120 K HN 0.223 nan 8.250 nan 0.000 0.440 121 E N 0.732 120.983 120.200 0.084 0.000 2.150 121 E HA -0.171 4.186 4.350 0.012 0.000 0.193 121 E C 1.991 178.605 176.600 0.025 0.000 0.985 121 E CA 1.005 57.496 56.400 0.151 0.000 0.814 121 E CB 0.134 29.917 29.700 0.139 0.000 0.752 121 E HN 0.199 nan 8.360 nan 0.000 0.466 122 K N -0.143 120.222 120.400 -0.058 0.000 2.021 122 K HA -0.102 4.225 4.320 0.012 0.000 0.205 122 K C 1.608 178.058 176.600 -0.250 0.000 1.047 122 K CA 1.051 57.205 56.287 -0.221 0.000 0.943 122 K CB 0.031 32.284 32.500 -0.411 0.000 0.725 122 K HN 0.059 nan 8.250 nan 0.000 0.439 123 Y N 0.921 121.279 120.300 0.096 0.000 2.301 123 Y HA 0.048 4.605 4.550 0.012 0.000 0.295 123 Y C 2.012 177.939 175.900 0.044 0.000 1.119 123 Y CA 0.569 58.760 58.100 0.151 0.000 1.162 123 Y CB -0.153 38.420 38.460 0.188 0.000 1.046 123 Y HN -0.041 nan 8.280 nan 0.000 0.538 124 L N 0.016 121.331 121.223 0.154 0.000 2.046 124 L HA -0.147 4.200 4.340 0.012 0.000 0.208 124 L C -0.552 176.342 176.870 0.039 0.000 1.077 124 L CA 1.249 56.141 54.840 0.086 0.000 0.747 124 L CB -1.689 40.392 42.059 0.037 0.000 0.896 124 L HN 0.179 nan 8.230 nan 0.000 0.432 125 P HA -0.142 nan 4.420 nan 0.000 0.218 125 P C 1.301 178.519 177.300 -0.137 0.000 1.149 125 P CA 1.327 64.397 63.100 -0.049 0.000 0.817 125 P CB 0.077 31.740 31.700 -0.062 0.000 0.785 126 K N -0.819 119.427 120.400 -0.256 0.000 2.167 126 K HA 0.030 4.357 4.320 0.012 0.000 0.203 126 K C 1.982 178.502 176.600 -0.133 0.000 1.052 126 K CA 0.819 56.855 56.287 -0.417 0.000 0.956 126 K CB -0.541 31.258 32.500 -1.169 0.000 0.735 126 K HN 0.099 nan 8.250 nan 0.000 0.451 127 L N 0.299 121.534 121.223 0.019 0.000 2.093 127 L HA -0.132 4.215 4.340 0.012 0.000 0.208 127 L C 2.473 179.372 176.870 0.048 0.000 1.085 127 L CA 1.057 55.952 54.840 0.092 0.000 0.755 127 L CB -0.485 41.649 42.059 0.126 0.000 0.904 127 L HN 0.181 nan 8.230 nan 0.000 0.435 128 A N 0.054 122.879 122.820 0.008 0.000 1.933 128 A HA -0.213 4.114 4.320 0.012 0.000 0.218 128 A C 2.374 179.950 177.584 -0.013 0.000 1.175 128 A CA 2.216 54.247 52.037 -0.010 0.000 0.628 128 A CB -0.910 18.074 19.000 -0.027 0.000 0.814 128 A HN 0.513 nan 8.150 nan 0.000 0.444 129 T N -4.461 110.077 114.554 -0.026 0.000 3.113 129 T HA 0.368 4.725 4.350 0.012 0.000 0.256 129 T C 1.463 176.175 174.700 0.020 0.000 1.131 129 T CA 1.107 63.192 62.100 -0.025 0.000 1.074 129 T CB -0.110 68.724 68.868 -0.057 0.000 0.944 129 T HN 1.710 nan 8.240 nan 0.000 0.516 130 G N 2.240 111.078 108.800 0.062 0.000 2.168 130 G HA2 -0.367 3.601 3.960 0.012 0.000 0.263 130 G HA3 -0.367 3.601 3.960 0.012 0.000 0.263 130 G C 0.713 175.685 174.900 0.121 0.000 0.977 130 G CA 0.707 45.894 45.100 0.145 0.000 0.659 130 G HN 0.788 nan 8.290 nan 0.000 0.533 131 E N -1.541 118.698 120.200 0.066 0.000 2.152 131 E HA -0.008 4.350 4.350 0.012 0.000 0.192 131 E C 0.523 177.285 176.600 0.269 0.000 0.983 131 E CA 0.364 56.818 56.400 0.090 0.000 0.818 131 E CB 0.117 29.807 29.700 -0.016 0.000 0.758 131 E HN 0.479 nan 8.360 nan 0.000 0.467 132 W N 1.205 122.499 121.300 -0.011 0.000 2.520 132 W HA 0.521 5.187 4.660 0.011 0.000 0.323 132 W C -0.247 176.196 176.519 -0.126 0.000 1.062 132 W CA -1.690 55.631 57.345 -0.039 0.000 1.215 132 W CB 0.681 30.154 29.460 0.021 0.000 1.340 132 W HN -0.067 nan 8.180 nan 0.000 0.516 133 I N 2.841 123.385 120.570 -0.043 0.000 2.359 133 I HA 0.539 4.717 4.170 0.012 0.000 0.294 133 I C 0.954 176.919 176.117 -0.253 0.000 0.987 133 I CA -0.437 60.656 61.300 -0.344 0.000 1.225 133 I CB 1.091 38.708 38.000 -0.639 0.000 1.366 133 I HN 0.424 nan 8.210 nan 0.000 0.466 134 G N 4.330 113.011 108.800 -0.197 0.000 2.434 134 G HA2 0.642 4.610 3.960 0.012 0.000 0.330 134 G HA3 0.642 4.610 3.960 0.012 0.000 0.330 134 G C -0.862 173.934 174.900 -0.173 0.000 1.155 134 G CA -0.458 44.545 45.100 -0.162 0.000 0.917 134 G HN 0.879 nan 8.290 nan 0.000 0.493 135 C N -0.985 118.193 119.300 -0.204 0.000 3.291 135 C HA 0.858 5.325 4.460 0.012 0.000 0.316 135 C C -1.175 173.895 174.990 0.133 0.000 1.391 135 C CA -1.519 57.471 59.018 -0.047 0.000 1.394 135 C CB 0.953 28.599 27.740 -0.156 0.000 1.744 135 C HN 0.732 nan 8.230 nan 0.000 0.461 136 F N 1.336 121.343 119.950 0.094 0.000 2.499 136 F HA 0.657 5.192 4.527 0.013 0.000 0.333 136 F C 0.286 176.233 175.800 0.245 0.000 1.138 136 F CA -0.048 58.070 58.000 0.197 0.000 0.945 136 F CB 1.435 40.585 39.000 0.251 0.000 1.181 136 F HN 1.091 nan 8.300 nan 0.000 0.435 137 G N 6.723 115.495 108.800 -0.047 0.000 2.800 137 G HA2 0.428 4.395 3.960 0.012 0.000 0.340 137 G HA3 0.428 4.395 3.960 0.012 0.000 0.340 137 G C -0.495 174.391 174.900 -0.023 0.000 1.089 137 G CA -0.241 44.870 45.100 0.017 0.000 1.144 137 G HN 0.716 nan 8.290 nan 0.000 0.461 138 L N 2.126 123.364 121.223 0.024 0.000 2.638 138 L HA 0.410 4.758 4.340 0.012 0.000 0.195 138 L C 1.328 178.274 176.870 0.127 0.000 1.065 138 L CA 0.912 55.796 54.840 0.073 0.000 0.859 138 L CB -0.064 42.040 42.059 0.074 0.000 1.269 138 L HN 0.254 nan 8.230 nan 0.000 0.484 139 T N 2.346 117.009 114.554 0.180 0.000 2.888 139 T HA 0.242 4.599 4.350 0.012 0.000 0.301 139 T C -0.222 174.555 174.700 0.129 0.000 1.001 139 T CA 0.101 62.300 62.100 0.165 0.000 1.147 139 T CB 0.257 69.248 68.868 0.205 0.000 0.931 139 T HN 0.273 nan 8.240 nan 0.000 0.541 140 E N 2.803 123.065 120.200 0.104 0.000 2.378 140 E HA 0.271 4.628 4.350 0.012 0.000 0.265 140 E C -1.769 174.888 176.600 0.095 0.000 0.932 140 E CA -2.245 54.203 56.400 0.079 0.000 0.795 140 E CB 1.192 30.919 29.700 0.046 0.000 1.296 140 E HN 0.231 nan 8.360 nan 0.000 0.438 141 P HA -0.120 nan 4.420 nan 0.000 0.225 141 P C 0.437 177.804 177.300 0.112 0.000 1.148 141 P CA 0.991 64.147 63.100 0.093 0.000 0.779 141 P CB 0.056 31.793 31.700 0.062 0.000 0.780 142 N N -0.671 118.077 118.700 0.080 0.000 2.370 142 N HA -0.060 4.687 4.740 0.012 0.000 0.198 142 N C 0.560 176.056 175.510 -0.023 0.000 1.156 142 N CA -0.024 53.066 53.050 0.067 0.000 0.839 142 N CB -0.751 37.728 38.487 -0.013 0.000 0.989 142 N HN 0.365 nan 8.380 nan 0.000 0.468 150 M N 3.562 123.128 119.600 -0.056 0.000 2.232 150 M HA 0.455 4.942 4.480 0.012 0.000 0.321 150 M C 0.990 177.272 176.300 -0.030 0.000 1.101 150 M CA 0.093 55.374 55.300 -0.032 0.000 1.181 150 M CB 0.377 32.976 32.600 -0.002 0.000 1.432 150 M HN 0.527 nan 8.290 nan 0.000 0.457 151 V N -2.312 117.588 119.914 -0.023 0.000 3.645 151 V HA 0.182 4.309 4.120 0.012 0.000 0.275 151 V C 0.697 176.776 176.094 -0.024 0.000 1.356 151 V CA -0.041 62.245 62.300 -0.024 0.000 1.051 151 V CB -0.155 31.653 31.823 -0.024 0.000 0.828 151 V HN 0.944 nan 8.190 nan 0.000 0.441 152 T N 3.387 117.928 114.554 -0.021 0.000 2.908 152 T HA 0.325 4.682 4.350 0.012 0.000 0.301 152 T C -0.104 174.569 174.700 -0.046 0.000 1.019 152 T CA 0.619 62.696 62.100 -0.038 0.000 1.152 152 T CB 0.286 69.134 68.868 -0.033 0.000 0.966 152 T HN 0.690 nan 8.240 nan 0.000 0.540 153 R N 1.338 121.793 120.500 -0.075 0.000 2.621 153 R HA 0.638 4.985 4.340 0.012 0.000 0.284 153 R C -1.422 174.798 176.300 -0.132 0.000 0.998 153 R CA -0.717 55.340 56.100 -0.072 0.000 0.895 153 R CB 1.304 31.579 30.300 -0.042 0.000 1.195 153 R HN 0.675 nan 8.270 nan 0.000 0.450 154 A N 3.809 126.546 122.820 -0.138 0.000 2.288 154 A HA 0.608 4.935 4.320 0.012 0.000 0.320 154 A C -0.775 176.815 177.584 0.010 0.000 1.217 154 A CA -0.685 51.243 52.037 -0.181 0.000 0.840 154 A CB 0.965 19.733 19.000 -0.386 0.000 1.179 154 A HN 0.713 nan 8.150 nan 0.000 0.504 155 R N 1.145 121.670 120.500 0.041 0.000 2.393 155 R HA 0.560 4.907 4.340 0.012 0.000 0.310 155 R C 0.306 176.686 176.300 0.133 0.000 0.968 155 R CA 0.009 56.157 56.100 0.079 0.000 0.867 155 R CB 1.237 31.556 30.300 0.032 0.000 1.124 155 R HN 0.764 nan 8.270 nan 0.000 0.450 156 K N 2.273 122.748 120.400 0.126 0.000 2.412 156 K HA 0.386 4.713 4.320 0.012 0.000 0.284 156 K C 0.094 176.676 176.600 -0.029 0.000 1.046 156 K CA 0.031 56.323 56.287 0.008 0.000 0.999 156 K CB -0.194 32.311 32.500 0.008 0.000 0.941 156 K HN 0.552 nan 8.250 nan 0.000 0.474 157 V N -0.708 119.166 119.914 -0.067 0.000 3.126 157 V HA 0.806 4.934 4.120 0.012 0.000 0.314 157 V C -2.888 173.196 176.094 -0.015 0.000 1.138 157 V CA -2.936 59.360 62.300 -0.005 0.000 1.034 157 V CB 1.760 33.626 31.823 0.071 0.000 1.075 157 V HN 0.588 nan 8.190 nan 0.000 0.442 158 P HA 0.356 nan 4.420 nan 0.000 0.262 158 P C 0.885 178.221 177.300 0.061 0.000 1.199 158 P CA 1.850 64.947 63.100 -0.005 0.000 0.763 158 P CB 0.527 32.210 31.700 -0.028 0.000 0.790 159 G N 1.919 110.751 108.800 0.053 0.000 2.217 159 G HA2 -0.020 3.947 3.960 0.012 0.000 0.246 159 G HA3 -0.020 3.947 3.960 0.012 0.000 0.246 159 G C 0.486 175.468 174.900 0.136 0.000 0.990 159 G CA 0.233 45.421 45.100 0.147 0.000 0.627 159 G HN 0.994 nan 8.290 nan 0.000 0.522 160 G N -1.388 107.387 108.800 -0.042 0.000 2.579 160 G HA2 0.541 4.508 3.960 0.012 0.000 0.080 160 G HA3 0.541 4.508 3.960 0.012 0.000 0.080 160 G C -1.162 173.311 174.900 -0.713 0.000 1.040 160 G CA 0.163 45.002 45.100 -0.436 0.000 1.118 160 G HN 0.949 nan 8.290 nan 0.000 0.485 161 Y N -0.227 119.974 120.300 -0.164 0.000 2.553 161 Y HA 0.760 5.317 4.550 0.012 0.000 0.347 161 Y C 0.120 175.941 175.900 -0.131 0.000 1.019 161 Y CA -0.632 57.404 58.100 -0.107 0.000 1.032 161 Y CB 2.559 40.949 38.460 -0.116 0.000 1.284 161 Y HN 0.523 nan 8.280 nan 0.000 0.466 162 S N 2.322 118.068 115.700 0.076 0.000 2.474 162 S HA 0.655 5.132 4.470 0.012 0.000 0.321 162 S C -1.484 173.064 174.600 -0.087 0.000 1.080 162 S CA -0.440 57.773 58.200 0.022 0.000 1.106 162 S CB 0.038 63.270 63.200 0.054 0.000 0.984 162 S HN 0.495 nan 8.310 nan 0.000 0.464 163 L N 4.291 125.415 121.223 -0.165 0.000 2.295 163 L HA 0.595 4.943 4.340 0.012 0.000 0.285 163 L C -0.041 176.734 176.870 -0.158 0.000 1.035 163 L CA 0.270 54.963 54.840 -0.245 0.000 0.806 163 L CB 1.774 43.602 42.059 -0.384 0.000 1.214 163 L HN 0.610 nan 8.230 nan 0.000 0.426 164 S N 1.313 116.932 115.700 -0.134 0.000 2.538 164 S HA 0.957 5.434 4.470 0.012 0.000 0.288 164 S C -0.089 174.459 174.600 -0.088 0.000 1.108 164 S CA -0.183 57.959 58.200 -0.096 0.000 0.971 164 S CB 1.921 65.080 63.200 -0.067 0.000 1.041 164 S HN 1.007 nan 8.310 nan 0.000 0.483 165 G N 1.148 109.902 108.800 -0.076 0.000 2.350 165 G HA2 0.437 4.405 3.960 0.012 0.000 0.276 165 G HA3 0.437 4.405 3.960 0.012 0.000 0.276 165 G C -1.465 173.402 174.900 -0.055 0.000 1.313 165 G CA -0.112 44.952 45.100 -0.059 0.000 0.903 165 G HN 0.972 nan 8.290 nan 0.000 0.490 166 S N -0.533 115.145 115.700 -0.037 0.000 2.603 166 S HA 0.669 5.146 4.470 0.012 0.000 0.274 166 S C -1.320 173.276 174.600 -0.007 0.000 1.168 166 S CA -0.631 57.551 58.200 -0.030 0.000 0.963 166 S CB 1.328 64.511 63.200 -0.029 0.000 1.078 166 S HN 0.674 nan 8.310 nan 0.000 0.477 167 K N 2.589 122.991 120.400 0.003 0.000 2.259 167 K HA 0.658 4.985 4.320 0.012 0.000 0.249 167 K C -0.759 175.859 176.600 0.030 0.000 0.942 167 K CA -0.803 55.508 56.287 0.040 0.000 0.816 167 K CB 1.744 34.284 32.500 0.067 0.000 1.155 167 K HN 0.670 nan 8.250 nan 0.000 0.428 168 M N 0.344 119.981 119.600 0.063 0.000 2.518 168 M HA 0.337 4.824 4.480 0.012 0.000 0.300 168 M C -1.526 174.858 176.300 0.141 0.000 1.175 168 M CA 0.000 55.297 55.300 -0.005 0.000 0.890 168 M CB 1.176 33.764 32.600 -0.019 0.000 1.710 168 M HN 0.616 nan 8.290 nan 0.000 0.453 169 W N 4.331 125.655 121.300 0.040 0.000 5.721 169 W HA -0.153 4.514 4.660 0.011 0.000 0.406 169 W C -0.973 175.626 176.519 0.134 0.000 1.576 169 W CA -0.186 57.185 57.345 0.044 0.000 0.977 169 W CB -1.500 27.927 29.460 -0.055 0.000 2.771 169 W HN 0.376 nan 8.180 nan 0.000 1.435 170 I N 1.143 121.879 120.570 0.278 0.000 2.306 170 I HA 0.149 4.326 4.170 0.012 0.000 0.288 170 I C 1.149 177.421 176.117 0.259 0.000 1.036 170 I CA -0.535 60.936 61.300 0.284 0.000 1.221 170 I CB 0.167 38.295 38.000 0.213 0.000 1.385 170 I HN -0.145 nan 8.210 nan 0.000 0.472 171 T N 7.178 121.919 114.554 0.312 0.000 2.928 171 T HA 0.070 4.427 4.350 0.012 0.000 0.305 171 T C 0.990 175.800 174.700 0.183 0.000 1.035 171 T CA 0.319 62.571 62.100 0.253 0.000 1.145 171 T CB 0.173 69.189 68.868 0.248 0.000 0.963 171 T HN 0.618 nan 8.240 nan 0.000 0.545 172 N N 0.258 119.052 118.700 0.157 0.000 2.972 172 N HA -0.239 4.508 4.740 0.012 0.000 0.225 172 N C 1.579 177.089 175.510 0.000 0.000 0.883 172 N CA 1.587 54.692 53.050 0.093 0.000 1.010 172 N CB -1.743 36.778 38.487 0.057 0.000 1.052 172 N HN 0.747 nan 8.380 nan 0.000 0.598 173 S N 0.054 115.775 115.700 0.034 0.000 2.370 173 S HA -0.038 4.439 4.470 0.012 0.000 0.226 173 S C -0.839 173.809 174.600 0.079 0.000 1.033 173 S CA 1.527 59.748 58.200 0.035 0.000 1.011 173 S CB -0.970 62.324 63.200 0.157 0.000 0.852 173 S HN 0.256 nan 8.310 nan 0.000 0.457 174 P HA 0.121 nan 4.420 nan 0.000 0.226 174 P C 1.316 178.652 177.300 0.059 0.000 1.153 174 P CA 0.798 63.939 63.100 0.068 0.000 0.777 174 P CB -0.252 31.471 31.700 0.039 0.000 0.794 175 I N -6.263 114.320 120.570 0.022 0.000 4.082 175 I HA 0.457 4.635 4.170 0.012 0.000 0.337 175 I C 0.551 176.608 176.117 -0.100 0.000 1.352 175 I CA -0.683 60.613 61.300 -0.007 0.000 1.097 175 I CB -0.006 38.006 38.000 0.021 0.000 1.048 175 I HN -0.294 nan 8.210 nan 0.000 0.393 176 A N 1.531 124.244 122.820 -0.178 0.000 2.407 176 A HA 0.240 4.567 4.320 0.012 0.000 0.248 176 A C 0.466 177.899 177.584 -0.252 0.000 1.082 176 A CA -0.071 51.739 52.037 -0.380 0.000 0.785 176 A CB 0.274 18.779 19.000 -0.825 0.000 1.020 176 A HN 0.412 nan 8.150 nan 0.000 0.489 177 D N 0.168 120.413 120.400 -0.259 0.000 2.380 177 D HA 0.138 4.785 4.640 0.012 0.000 0.212 177 D C -0.177 176.031 176.300 -0.154 0.000 1.021 177 D CA 0.929 54.811 54.000 -0.197 0.000 0.884 177 D CB 0.537 41.135 40.800 -0.337 0.000 1.001 177 D HN 0.240 nan 8.370 nan 0.000 0.506 178 V N 1.310 121.089 119.914 -0.225 0.000 2.540 178 V HA 0.381 4.509 4.120 0.012 0.000 0.302 178 V C -1.000 174.936 176.094 -0.263 0.000 1.035 178 V CA -0.704 61.522 62.300 -0.124 0.000 0.873 178 V CB 1.924 33.704 31.823 -0.072 0.000 0.992 178 V HN -0.102 nan 8.190 nan 0.000 0.428 179 F N 2.940 122.809 119.950 -0.135 0.000 2.499 179 F HA 0.549 5.084 4.527 0.013 0.000 0.333 179 F C -0.077 175.629 175.800 -0.157 0.000 1.138 179 F CA -0.943 56.995 58.000 -0.104 0.000 0.945 179 F CB 2.084 41.023 39.000 -0.101 0.000 1.181 179 F HN 0.171 nan 8.300 nan 0.000 0.435 180 V N 5.130 125.038 119.914 -0.011 0.000 2.334 180 V HA 0.365 4.493 4.120 0.012 0.000 0.267 180 V C -0.267 175.628 176.094 -0.332 0.000 1.040 180 V CA -0.568 61.621 62.300 -0.186 0.000 0.866 180 V CB 1.089 32.856 31.823 -0.092 0.000 1.019 180 V HN 0.486 nan 8.190 nan 0.000 0.468 181 V N 4.708 124.387 119.914 -0.392 0.000 2.495 181 V HA 0.481 4.608 4.120 0.012 0.000 0.298 181 V C -0.788 175.047 176.094 -0.432 0.000 1.031 181 V CA -0.830 61.282 62.300 -0.314 0.000 0.871 181 V CB 1.859 33.604 31.823 -0.129 0.000 0.988 181 V HN 0.885 nan 8.190 nan 0.000 0.432 182 W N 3.338 124.593 121.300 -0.075 0.000 2.433 182 W HA 0.782 5.449 4.660 0.011 0.000 0.315 182 W C 0.143 176.663 176.519 0.001 0.000 1.087 182 W CA -0.220 57.102 57.345 -0.038 0.000 1.205 182 W CB 1.648 31.029 29.460 -0.132 0.000 1.288 182 W HN 0.718 nan 8.180 nan 0.000 0.504 183 A N 2.669 125.659 122.820 0.282 0.000 2.587 183 A HA 0.654 4.981 4.320 0.012 0.000 0.293 183 A C -1.101 176.579 177.584 0.160 0.000 1.087 183 A CA -1.237 50.888 52.037 0.146 0.000 0.692 183 A CB 1.361 20.349 19.000 -0.021 0.000 1.291 183 A HN 0.556 nan 8.150 nan 0.000 0.407 184 K N 0.308 120.750 120.400 0.069 0.000 2.249 184 K HA 0.458 4.785 4.320 0.012 0.000 0.280 184 K C -1.246 175.388 176.600 0.056 0.000 1.033 184 K CA -0.296 56.021 56.287 0.049 0.000 0.946 184 K CB 1.185 33.693 32.500 0.013 0.000 1.005 184 K HN 0.459 nan 8.250 nan 0.000 0.469 185 L N 1.489 122.750 121.223 0.064 0.000 2.356 185 L HA 0.266 4.613 4.340 0.012 0.000 0.277 185 L C -0.828 176.074 176.870 0.053 0.000 0.996 185 L CA 0.201 55.087 54.840 0.077 0.000 0.822 185 L CB 1.348 43.467 42.059 0.101 0.000 1.256 185 L HN 0.803 nan 8.230 nan 0.000 0.413 186 D N 3.305 123.738 120.400 0.055 0.000 2.339 186 D HA 0.418 5.066 4.640 0.012 0.000 0.256 186 D C 0.297 176.626 176.300 0.048 0.000 1.214 186 D CA -0.008 54.015 54.000 0.039 0.000 0.877 186 D CB 0.296 41.115 40.800 0.032 0.000 1.111 186 D HN 0.808 nan 8.370 nan 0.000 0.478 192 E N 2.282 122.475 120.200 -0.011 0.000 2.383 192 E HA 0.650 5.008 4.350 0.012 0.000 0.275 192 E C -0.508 176.083 176.600 -0.015 0.000 0.918 192 E CA -0.737 55.646 56.400 -0.028 0.000 0.764 192 E CB 1.220 30.896 29.700 -0.039 0.000 1.252 192 E HN 0.481 nan 8.360 nan 0.000 0.449 193 I N 2.659 123.211 120.570 -0.030 0.000 2.533 193 I HA 0.305 4.482 4.170 0.012 0.000 0.284 193 I C 0.356 176.492 176.117 0.031 0.000 1.109 193 I CA -0.284 61.025 61.300 0.015 0.000 1.412 193 I CB 0.446 38.425 38.000 -0.036 0.000 1.396 193 I HN 0.409 nan 8.210 nan 0.000 0.543 194 R N 4.329 124.873 120.500 0.073 0.000 2.854 194 R HA 0.633 4.980 4.340 0.012 0.000 0.271 194 R C -0.293 175.907 176.300 -0.167 0.000 0.994 194 R CA -1.000 55.030 56.100 -0.117 0.000 0.945 194 R CB 1.825 31.892 30.300 -0.389 0.000 1.194 194 R HN 0.713 nan 8.270 nan 0.000 0.476 195 G N 0.949 109.419 108.800 -0.549 0.000 2.379 195 G HA2 0.651 4.618 3.960 0.012 0.000 0.327 195 G HA3 0.651 4.618 3.960 0.012 0.000 0.327 195 G C -1.169 173.097 174.900 -1.056 0.000 1.145 195 G CA -0.273 44.214 45.100 -1.022 0.000 0.905 195 G HN 0.249 nan 8.290 nan 0.000 0.466 196 F N 0.804 120.406 119.950 -0.579 0.000 2.540 196 F HA 0.486 5.020 4.527 0.012 0.000 0.317 196 F C 0.223 175.805 175.800 -0.363 0.000 1.104 196 F CA -0.826 56.932 58.000 -0.402 0.000 0.913 196 F CB 2.447 41.239 39.000 -0.346 0.000 1.170 196 F HN 0.183 nan 8.300 nan 0.000 0.450 197 I N 4.695 125.189 120.570 -0.127 0.000 2.304 197 I HA 0.359 4.536 4.170 0.012 0.000 0.291 197 I C -0.880 175.177 176.117 -0.099 0.000 1.018 197 I CA -0.429 60.759 61.300 -0.187 0.000 1.260 197 I CB 0.878 38.672 38.000 -0.344 0.000 1.390 197 I HN 0.354 nan 8.210 nan 0.000 0.475 198 L N 6.523 127.708 121.223 -0.062 0.000 2.322 198 L HA 0.532 4.879 4.340 0.012 0.000 0.269 198 L C -0.119 176.773 176.870 0.037 0.000 1.012 198 L CA -0.459 54.356 54.840 -0.042 0.000 0.815 198 L CB 1.471 43.454 42.059 -0.126 0.000 1.295 198 L HN 0.494 nan 8.230 nan 0.000 0.438 199 E N 0.194 120.397 120.200 0.006 0.000 2.244 199 E HA 0.380 4.737 4.350 0.012 0.000 0.266 199 E C -1.146 175.447 176.600 -0.011 0.000 0.914 199 E CA -1.248 55.166 56.400 0.023 0.000 0.794 199 E CB 2.026 31.700 29.700 -0.045 0.000 1.210 199 E HN 0.199 nan 8.360 nan 0.000 0.414 200 K N 0.250 120.696 120.400 0.076 0.000 2.451 200 K HA 0.193 4.520 4.320 0.012 0.000 0.280 200 K C 0.659 177.233 176.600 -0.043 0.000 1.020 200 K CA 1.415 57.722 56.287 0.033 0.000 1.008 200 K CB 0.232 32.806 32.500 0.123 0.000 0.917 200 K HN 0.682 nan 8.250 nan 0.000 0.478 201 G N 2.483 111.246 108.800 -0.061 0.000 2.238 201 G HA2 -0.273 3.694 3.960 0.012 0.000 0.217 201 G HA3 -0.273 3.694 3.960 0.012 0.000 0.217 201 G C 0.240 175.110 174.900 -0.049 0.000 0.996 201 G CA -0.167 44.905 45.100 -0.048 0.000 0.632 201 G HN 0.842 nan 8.290 nan 0.000 0.503 202 C N 2.749 122.007 119.300 -0.071 0.000 2.592 202 C HA 0.475 4.943 4.460 0.012 0.000 0.408 202 C C 1.383 176.334 174.990 -0.065 0.000 1.436 202 C CA -0.097 58.885 59.018 -0.059 0.000 1.595 202 C CB -0.705 26.974 27.740 -0.100 0.000 2.487 202 C HN 0.493 nan 8.230 nan 0.000 0.610 203 K N 4.188 124.572 120.400 -0.027 0.000 2.447 203 K HA 0.366 4.693 4.320 0.012 0.000 0.281 203 K C 1.239 177.813 176.600 -0.044 0.000 1.031 203 K CA 1.159 57.427 56.287 -0.031 0.000 1.019 203 K CB 0.018 32.510 32.500 -0.013 0.000 0.918 203 K HN 1.232 nan 8.250 nan 0.000 0.476 204 G N 2.908 111.670 108.800 -0.064 0.000 2.179 204 G HA2 -0.220 3.747 3.960 0.012 0.000 0.220 204 G HA3 -0.220 3.747 3.960 0.012 0.000 0.220 204 G C -0.684 174.145 174.900 -0.118 0.000 0.990 204 G CA -0.012 45.042 45.100 -0.076 0.000 0.646 204 G HN 0.527 nan 8.290 nan 0.000 0.517 205 L N 2.500 123.630 121.223 -0.155 0.000 2.296 205 L HA 0.857 5.204 4.340 0.012 0.000 0.286 205 L C 0.250 176.997 176.870 -0.205 0.000 1.023 205 L CA -0.360 54.337 54.840 -0.238 0.000 0.812 205 L CB 1.713 43.549 42.059 -0.372 0.000 1.223 205 L HN 0.737 nan 8.230 nan 0.000 0.421 206 S N 3.443 119.036 115.700 -0.179 0.000 2.599 206 S HA 0.956 5.433 4.470 0.012 0.000 0.287 206 S C -0.602 173.943 174.600 -0.092 0.000 1.105 206 S CA -0.242 57.887 58.200 -0.118 0.000 0.899 206 S CB 1.908 65.063 63.200 -0.074 0.000 1.100 206 S HN 1.162 nan 8.310 nan 0.000 0.482 207 A N 1.970 124.777 122.820 -0.022 0.000 3.266 207 A HA 0.615 4.943 4.320 0.012 0.000 0.310 207 A C -2.898 174.697 177.584 0.019 0.000 1.066 207 A CA -1.284 50.780 52.037 0.044 0.000 0.839 207 A CB 0.148 19.267 19.000 0.198 0.000 1.192 207 A HN 0.632 nan 8.150 nan 0.000 0.496 208 P HA 0.389 nan 4.420 nan 0.000 0.271 208 P C 0.199 177.445 177.300 -0.089 0.000 1.218 208 P CA 0.197 63.272 63.100 -0.042 0.000 0.780 208 P CB 1.197 32.865 31.700 -0.054 0.000 0.901 209 A N 3.185 125.926 122.820 -0.133 0.000 2.286 209 A HA 0.518 4.845 4.320 0.012 0.000 0.286 209 A C 0.185 177.505 177.584 -0.440 0.000 1.097 209 A CA -0.716 51.152 52.037 -0.282 0.000 0.821 209 A CB -0.026 18.759 19.000 -0.357 0.000 1.076 209 A HN 0.513 nan 8.150 nan 0.000 0.490 210 I N 1.458 121.764 120.570 -0.441 0.000 2.339 210 I HA 0.307 4.485 4.170 0.012 0.000 0.290 210 I C -0.354 175.539 176.117 -0.373 0.000 0.994 210 I CA -0.120 60.941 61.300 -0.399 0.000 1.191 210 I CB 1.028 38.762 38.000 -0.443 0.000 1.343 210 I HN 0.744 nan 8.210 nan 0.000 0.458 211 H N 3.130 122.187 119.070 -0.022 0.000 2.616 211 H HA 0.592 5.154 4.556 0.011 0.000 0.353 211 H C 0.658 175.999 175.328 0.023 0.000 1.170 211 H CA -0.246 55.806 56.048 0.006 0.000 1.212 211 H CB 1.837 31.600 29.762 0.002 0.000 1.653 211 H HN 0.796 nan 8.280 nan 0.000 0.537 212 G N 1.427 110.321 108.800 0.157 0.000 2.204 212 G HA2 -0.253 3.714 3.960 0.012 0.000 0.244 212 G HA3 -0.253 3.714 3.960 0.012 0.000 0.244 212 G C -0.276 174.674 174.900 0.082 0.000 1.062 212 G CA -0.427 44.727 45.100 0.090 0.000 0.798 212 G HN 0.476 nan 8.290 nan 0.000 0.496 213 K N -0.595 119.850 120.400 0.076 0.000 2.202 213 K HA 0.480 4.807 4.320 0.012 0.000 0.264 213 K C 1.475 178.079 176.600 0.007 0.000 1.010 213 K CA -0.280 56.060 56.287 0.088 0.000 0.940 213 K CB 1.719 34.284 32.500 0.108 0.000 0.983 213 K HN 0.004 nan 8.250 nan 0.000 0.475 214 V N 1.041 120.972 119.914 0.029 0.000 2.379 214 V HA -0.017 4.111 4.120 0.012 0.000 0.243 214 V C 1.042 177.165 176.094 0.048 0.000 1.035 214 V CA 1.547 63.862 62.300 0.026 0.000 1.035 214 V CB 0.064 31.911 31.823 0.040 0.000 0.673 214 V HN 0.943 nan 8.190 nan 0.000 0.457 215 G N -1.930 106.908 108.800 0.063 0.000 2.685 215 G HA2 0.542 4.509 3.960 0.012 0.000 0.298 215 G HA3 0.542 4.509 3.960 0.012 0.000 0.298 215 G C -0.243 174.719 174.900 0.104 0.000 1.277 215 G CA -0.764 44.421 45.100 0.141 0.000 0.986 215 G HN 0.210 nan 8.290 nan 0.000 0.487 216 L N -0.994 120.335 121.223 0.176 0.000 3.737 216 L HA -0.231 4.117 4.340 0.012 0.000 0.418 216 L C 2.072 178.958 176.870 0.026 0.000 1.216 216 L CA 0.124 55.032 54.840 0.114 0.000 0.915 216 L CB -0.897 41.229 42.059 0.112 0.000 1.834 216 L HN 0.662 nan 8.230 nan 0.000 0.943 217 R N 0.277 120.694 120.500 -0.139 0.000 2.189 217 R HA -0.010 4.337 4.340 0.012 0.000 0.223 217 R C 2.171 178.375 176.300 -0.159 0.000 1.092 217 R CA 1.156 57.064 56.100 -0.319 0.000 0.989 217 R CB -0.061 29.688 30.300 -0.919 0.000 0.876 217 R HN 0.584 nan 8.270 nan 0.000 0.457 218 A N 0.851 123.629 122.820 -0.071 0.000 2.167 218 A HA -0.013 4.314 4.320 0.012 0.000 0.214 218 A C 0.860 178.414 177.584 -0.050 0.000 1.151 218 A CA 0.478 52.457 52.037 -0.097 0.000 0.735 218 A CB 0.026 18.820 19.000 -0.344 0.000 0.802 218 A HN 0.275 nan 8.150 nan 0.000 0.467 219 S N -0.725 114.975 115.700 -0.000 0.000 2.501 219 S HA 0.667 5.144 4.470 0.012 0.000 0.301 219 S C -0.407 174.261 174.600 0.113 0.000 1.096 219 S CA -0.733 57.518 58.200 0.085 0.000 1.063 219 S CB 1.222 64.478 63.200 0.094 0.000 1.042 219 S HN 0.350 nan 8.310 nan 0.000 0.494 220 I N 3.515 124.172 120.570 0.145 0.000 2.428 220 I HA 0.509 4.686 4.170 0.012 0.000 0.289 220 I C -0.012 176.185 176.117 0.133 0.000 1.019 220 I CA 0.186 61.561 61.300 0.124 0.000 1.351 220 I CB 1.231 39.305 38.000 0.123 0.000 1.412 220 I HN 1.043 nan 8.210 nan 0.000 0.513 221 T N 2.859 117.477 114.554 0.107 0.000 2.906 221 T HA 0.918 5.276 4.350 0.012 0.000 0.295 221 T C -0.354 174.351 174.700 0.008 0.000 1.075 221 T CA -0.458 61.719 62.100 0.128 0.000 1.005 221 T CB 1.895 70.925 68.868 0.269 0.000 1.136 221 T HN 0.837 nan 8.240 nan 0.000 0.498 222 G N 0.314 109.114 108.800 -0.000 0.000 2.650 222 G HA2 0.628 4.595 3.960 0.012 0.000 0.310 222 G HA3 0.628 4.595 3.960 0.012 0.000 0.310 222 G C -1.659 173.187 174.900 -0.090 0.000 1.270 222 G CA -0.929 44.115 45.100 -0.093 0.000 0.810 222 G HN 0.834 nan 8.290 nan 0.000 0.493 223 E N -1.085 119.063 120.200 -0.086 0.000 2.243 223 E HA 0.651 5.008 4.350 0.012 0.000 0.260 223 E C -0.897 175.716 176.600 0.021 0.000 0.985 223 E CA -0.667 55.698 56.400 -0.058 0.000 0.858 223 E CB 2.528 32.168 29.700 -0.099 0.000 1.210 223 E HN 0.277 nan 8.360 nan 0.000 0.411 224 I N 1.317 121.902 120.570 0.024 0.000 2.418 224 I HA 0.275 4.452 4.170 0.012 0.000 0.287 224 I C -1.070 175.020 176.117 -0.045 0.000 1.008 224 I CA -0.896 60.412 61.300 0.013 0.000 1.104 224 I CB 1.795 39.833 38.000 0.062 0.000 1.264 224 I HN 0.122 nan 8.210 nan 0.000 0.438 225 V N 7.391 127.257 119.914 -0.080 0.000 2.409 225 V HA 0.482 4.609 4.120 0.012 0.000 0.291 225 V C -0.223 175.803 176.094 -0.113 0.000 1.020 225 V CA -0.504 61.747 62.300 -0.083 0.000 0.848 225 V CB 1.838 33.618 31.823 -0.071 0.000 0.990 225 V HN 0.473 nan 8.190 nan 0.000 0.430 226 L N 4.211 125.369 121.223 -0.107 0.000 2.325 226 L HA 0.630 4.977 4.340 0.012 0.000 0.281 226 L C -0.813 176.001 176.870 -0.095 0.000 1.004 226 L CA -0.303 54.463 54.840 -0.123 0.000 0.823 226 L CB 1.926 43.897 42.059 -0.147 0.000 1.236 226 L HN 0.532 nan 8.230 nan 0.000 0.415 227 D N 4.548 124.896 120.400 -0.085 0.000 2.408 227 D HA 0.150 4.798 4.640 0.012 0.000 0.261 227 D C -0.078 176.189 176.300 -0.055 0.000 1.190 227 D CA -0.219 53.742 54.000 -0.064 0.000 0.910 227 D CB 0.651 41.418 40.800 -0.054 0.000 1.097 227 D HN 0.567 nan 8.370 nan 0.000 0.522 228 E N 0.775 120.944 120.200 -0.052 0.000 2.297 228 E HA -0.212 4.145 4.350 0.012 0.000 0.228 228 E C -0.561 176.029 176.600 -0.018 0.000 1.213 228 E CA 0.514 56.895 56.400 -0.032 0.000 0.712 228 E CB -1.052 28.637 29.700 -0.018 0.000 1.202 228 E HN 0.501 nan 8.360 nan 0.000 0.376 229 A N 1.113 123.901 122.820 -0.053 0.000 2.454 229 A HA 0.350 4.677 4.320 0.012 0.000 0.260 229 A C -0.175 177.410 177.584 0.002 0.000 1.106 229 A CA -0.205 51.805 52.037 -0.046 0.000 0.780 229 A CB 0.080 19.007 19.000 -0.123 0.000 1.044 229 A HN 0.314 nan 8.150 nan 0.000 0.498 230 F N 4.066 123.972 119.950 -0.073 0.000 2.438 230 F HA 0.483 5.018 4.527 0.012 0.000 0.356 230 F C -0.307 175.480 175.800 -0.023 0.000 1.099 230 F CA -0.217 57.757 58.000 -0.044 0.000 1.185 230 F CB 0.944 39.923 39.000 -0.035 0.000 1.115 230 F HN 0.271 nan 8.300 nan 0.000 0.526 231 V N 8.698 128.144 119.914 -0.780 0.000 2.407 231 V HA 0.357 4.484 4.120 0.012 0.000 0.291 231 V C -2.094 173.498 176.094 -0.837 0.000 1.018 231 V CA -1.845 60.112 62.300 -0.572 0.000 0.842 231 V CB 1.328 33.032 31.823 -0.199 0.000 0.996 231 V HN 0.653 nan 8.190 nan 0.000 0.426 232 P HA 0.132 nan 4.420 nan 0.000 0.272 232 P C 0.656 177.917 177.300 -0.065 0.000 1.230 232 P CA -0.051 62.823 63.100 -0.377 0.000 0.788 232 P CB 1.396 33.081 31.700 -0.026 0.000 0.949 233 E N 1.769 121.968 120.200 -0.001 0.000 2.147 233 E HA -0.249 4.108 4.350 0.012 0.000 0.199 233 E C 1.561 178.224 176.600 0.104 0.000 1.005 233 E CA 1.712 58.169 56.400 0.096 0.000 0.810 233 E CB -0.462 29.255 29.700 0.028 0.000 0.736 233 E HN 0.533 nan 8.360 nan 0.000 0.460 234 E N -0.540 119.699 120.200 0.065 0.000 2.516 234 E HA -0.123 4.235 4.350 0.012 0.000 0.199 234 E C 0.500 177.137 176.600 0.061 0.000 1.069 234 E CA 0.741 57.175 56.400 0.057 0.000 0.876 234 E CB -0.180 29.557 29.700 0.061 0.000 0.843 234 E HN 0.236 nan 8.360 nan 0.000 0.530 235 N N 0.481 119.215 118.700 0.058 0.000 2.205 235 N HA 0.231 4.978 4.740 0.012 0.000 0.201 235 N C -0.001 175.484 175.510 -0.043 0.000 1.128 235 N CA -0.178 52.896 53.050 0.041 0.000 0.867 235 N CB 0.817 39.332 38.487 0.047 0.000 0.996 235 N HN 0.206 nan 8.380 nan 0.000 0.503 236 I N 1.510 122.028 120.570 -0.087 0.000 2.474 236 I HA 0.101 4.278 4.170 0.012 0.000 0.287 236 I C -0.384 175.541 176.117 -0.320 0.000 1.048 236 I CA -0.552 60.520 61.300 -0.380 0.000 1.383 236 I CB 0.757 38.464 38.000 -0.488 0.000 1.412 236 I HN -0.104 nan 8.210 nan 0.000 0.531 237 L N 9.790 130.769 121.223 -0.407 0.000 2.433 237 L HA 0.182 4.529 4.340 0.012 0.000 0.275 237 L C -1.394 175.315 176.870 -0.269 0.000 1.128 237 L CA -1.114 53.575 54.840 -0.252 0.000 0.875 237 L CB 0.229 42.176 42.059 -0.187 0.000 1.171 237 L HN 0.546 nan 8.230 nan 0.000 0.463 238 P HA -0.060 nan 4.420 nan 0.000 0.235 238 P C 0.586 177.678 177.300 -0.347 0.000 1.177 238 P CA 1.036 63.900 63.100 -0.392 0.000 0.785 238 P CB 0.228 31.595 31.700 -0.555 0.000 0.885 239 H N -1.376 117.702 119.070 0.013 0.000 2.469 239 H HA 0.458 5.021 4.556 0.012 0.000 0.286 239 H C -0.219 175.126 175.328 0.030 0.000 1.106 239 H CA -0.477 55.600 56.048 0.048 0.000 1.055 239 H CB 0.644 30.465 29.762 0.100 0.000 1.618 239 H HN -0.111 nan 8.280 nan 0.000 0.559 240 V N 1.568 121.462 119.914 -0.034 0.000 2.969 240 V HA 0.383 4.510 4.120 0.012 0.000 0.304 240 V C -1.664 174.318 176.094 -0.186 0.000 1.192 240 V CA -0.834 61.329 62.300 -0.229 0.000 0.962 240 V CB 2.333 33.674 31.823 -0.803 0.000 1.045 240 V HN 0.466 nan 8.190 nan 0.000 0.428 241 K N 4.235 124.532 120.400 -0.172 0.000 2.512 241 K HA 0.953 5.280 4.320 0.012 0.000 0.263 241 K C 0.062 176.560 176.600 -0.169 0.000 0.966 241 K CA -0.044 56.160 56.287 -0.140 0.000 0.851 241 K CB 2.088 34.529 32.500 -0.099 0.000 1.395 241 K HN 1.914 nan 8.250 nan 0.000 0.440 242 G N 0.819 109.522 108.800 -0.162 0.000 2.642 242 G HA2 -0.282 3.685 3.960 0.012 0.000 0.231 242 G HA3 -0.282 3.685 3.960 0.012 0.000 0.231 242 G C 0.372 175.064 174.900 -0.347 0.000 1.338 242 G CA -0.091 44.882 45.100 -0.213 0.000 0.883 242 G HN 0.570 nan 8.290 nan 0.000 0.570 243 L N 0.030 120.981 121.223 -0.453 0.000 2.191 243 L HA -0.023 4.324 4.340 0.012 0.000 0.212 243 L C 3.051 179.465 176.870 -0.759 0.000 1.103 243 L CA 1.792 56.140 54.840 -0.821 0.000 0.769 243 L CB -0.407 40.979 42.059 -1.122 0.000 0.908 243 L HN 0.661 nan 8.230 nan 0.000 0.438 244 R N 0.522 120.769 120.500 -0.421 0.000 2.117 244 R HA -0.174 4.174 4.340 0.012 0.000 0.243 244 R C 2.219 178.375 176.300 -0.240 0.000 1.143 244 R CA 1.511 57.483 56.100 -0.213 0.000 0.968 244 R CB -0.472 29.746 30.300 -0.136 0.000 0.863 244 R HN 0.408 nan 8.270 nan 0.000 0.444 245 G N 1.107 109.614 108.800 -0.489 0.000 2.552 245 G HA2 -0.214 3.753 3.960 0.012 0.000 0.216 245 G HA3 -0.214 3.753 3.960 0.012 0.000 0.216 245 G C -0.971 173.589 174.900 -0.567 0.000 1.240 245 G CA 0.763 45.466 45.100 -0.662 0.000 0.796 245 G HN 0.375 nan 8.290 nan 0.000 0.568 246 P HA -0.016 nan 4.420 nan 0.000 0.219 246 P C 1.523 178.929 177.300 0.177 0.000 1.150 246 P CA 0.678 63.485 63.100 -0.489 0.000 0.814 246 P CB -0.128 31.174 31.700 -0.663 0.000 0.787 247 F N 0.614 120.494 119.950 -0.117 0.000 2.171 247 F HA -0.094 4.440 4.527 0.012 0.000 0.300 247 F C 2.382 178.220 175.800 0.063 0.000 1.090 247 F CA 0.920 58.914 58.000 -0.011 0.000 1.293 247 F CB -2.042 36.941 39.000 -0.028 0.000 1.013 247 F HN -0.049 nan 8.300 nan 0.000 0.486 248 T N -0.619 114.124 114.554 0.314 0.000 2.746 248 T HA -0.201 4.156 4.350 0.012 0.000 0.267 248 T C 2.246 177.096 174.700 0.250 0.000 1.039 248 T CA 1.703 63.983 62.100 0.301 0.000 1.142 248 T CB -0.789 68.357 68.868 0.464 0.000 0.866 248 T HN 0.305 nan 8.240 nan 0.000 0.444 249 C N 1.077 120.544 119.300 0.278 0.000 2.432 249 C HA 0.076 4.543 4.460 0.012 0.000 0.277 249 C C 2.712 177.734 174.990 0.054 0.000 1.249 249 C CA 0.257 59.380 59.018 0.174 0.000 1.725 249 C CB -1.457 26.409 27.740 0.210 0.000 2.028 249 C HN 0.507 nan 8.230 nan 0.000 0.477 250 L N 1.328 122.589 121.223 0.063 0.000 2.083 250 L HA -0.154 4.193 4.340 0.012 0.000 0.209 250 L C 2.444 179.352 176.870 0.063 0.000 1.083 250 L CA 1.763 56.620 54.840 0.029 0.000 0.752 250 L CB -0.830 41.253 42.059 0.041 0.000 0.899 250 L HN 0.429 nan 8.230 nan 0.000 0.433 251 N N -0.441 118.310 118.700 0.085 0.000 2.120 251 N HA -0.208 4.539 4.740 0.012 0.000 0.188 251 N C 2.046 177.635 175.510 0.131 0.000 1.024 251 N CA 1.561 54.663 53.050 0.088 0.000 0.852 251 N CB -0.031 38.505 38.487 0.082 0.000 1.003 251 N HN 0.141 nan 8.380 nan 0.000 0.424 252 S N -0.820 114.978 115.700 0.164 0.000 2.355 252 S HA 0.001 4.478 4.470 0.012 0.000 0.222 252 S C 1.961 176.776 174.600 0.358 0.000 1.031 252 S CA 1.257 59.619 58.200 0.270 0.000 0.993 252 S CB -0.639 62.708 63.200 0.245 0.000 0.859 252 S HN 0.485 nan 8.310 nan 0.000 0.453 253 A N 1.642 124.593 122.820 0.219 0.000 1.902 253 A HA -0.043 4.284 4.320 0.012 0.000 0.217 253 A C 2.236 179.903 177.584 0.139 0.000 1.181 253 A CA 1.391 53.537 52.037 0.182 0.000 0.623 253 A CB -0.616 18.414 19.000 0.050 0.000 0.818 253 A HN 0.618 nan 8.150 nan 0.000 0.443 254 R N -2.184 118.385 120.500 0.116 0.000 2.096 254 R HA -0.155 4.192 4.340 0.012 0.000 0.235 254 R C 2.122 178.469 176.300 0.078 0.000 1.127 254 R CA 1.647 57.786 56.100 0.066 0.000 0.968 254 R CB -0.500 29.828 30.300 0.048 0.000 0.861 254 R HN 0.751 nan 8.270 nan 0.000 0.440 255 Y N 0.685 121.012 120.300 0.044 0.000 2.145 255 Y HA -0.130 4.429 4.550 0.014 0.000 0.286 255 Y C 2.288 178.226 175.900 0.064 0.000 1.145 255 Y CA 1.692 59.832 58.100 0.067 0.000 1.148 255 Y CB -0.569 37.950 38.460 0.099 0.000 0.981 255 Y HN 0.026 nan 8.280 nan 0.000 0.507 256 G N 0.528 109.280 108.800 -0.080 0.000 2.422 256 G HA2 -0.246 3.721 3.960 0.012 0.000 0.218 256 G HA3 -0.246 3.721 3.960 0.012 0.000 0.218 256 G C 1.664 176.439 174.900 -0.209 0.000 1.146 256 G CA 1.289 46.133 45.100 -0.428 0.000 0.769 256 G HN 0.518 nan 8.290 nan 0.000 0.547 257 I N 1.358 121.867 120.570 -0.102 0.000 2.286 257 I HA -0.155 4.022 4.170 0.012 0.000 0.248 257 I C 3.263 179.324 176.117 -0.094 0.000 1.115 257 I CA 0.864 62.118 61.300 -0.077 0.000 1.392 257 I CB -0.170 37.797 38.000 -0.055 0.000 1.065 257 I HN 0.236 nan 8.210 nan 0.000 0.418 258 A N 0.179 122.919 122.820 -0.134 0.000 1.940 258 A HA -0.235 4.092 4.320 0.012 0.000 0.219 258 A C 1.995 179.446 177.584 -0.222 0.000 1.176 258 A CA 1.516 53.437 52.037 -0.193 0.000 0.631 258 A CB -1.014 17.842 19.000 -0.240 0.000 0.814 258 A HN 0.532 nan 8.150 nan 0.000 0.446 259 W N -0.397 120.693 121.300 -0.349 0.000 2.407 259 W HA 0.090 4.755 4.660 0.008 0.000 0.305 259 W C 2.606 179.007 176.519 -0.196 0.000 1.196 259 W CA 1.226 58.396 57.345 -0.291 0.000 1.311 259 W CB -0.725 28.506 29.460 -0.383 0.000 1.135 259 W HN 0.357 nan 8.180 nan 0.000 0.514 260 G N 0.268 109.100 108.800 0.054 0.000 2.476 260 G HA2 -0.296 3.671 3.960 0.012 0.000 0.218 260 G HA3 -0.296 3.671 3.960 0.012 0.000 0.218 260 G C 1.639 176.535 174.900 -0.007 0.000 1.164 260 G CA 1.686 46.796 45.100 0.016 0.000 0.768 260 G HN 0.322 nan 8.290 nan 0.000 0.560 261 A N 0.466 123.262 122.820 -0.039 0.000 1.940 261 A HA 0.060 4.387 4.320 0.012 0.000 0.219 261 A C 2.433 179.972 177.584 -0.074 0.000 1.176 261 A CA 1.373 53.376 52.037 -0.057 0.000 0.631 261 A CB -0.366 18.592 19.000 -0.071 0.000 0.814 261 A HN 0.384 nan 8.150 nan 0.000 0.446 262 L N -0.907 120.270 121.223 -0.077 0.000 2.141 262 L HA -0.093 4.254 4.340 0.012 0.000 0.209 262 L C 2.776 179.619 176.870 -0.044 0.000 1.094 262 L CA 0.860 55.651 54.840 -0.081 0.000 0.763 262 L CB -0.736 41.250 42.059 -0.122 0.000 0.908 262 L HN 0.490 nan 8.230 nan 0.000 0.437 263 G N -0.219 108.575 108.800 -0.011 0.000 2.421 263 G HA2 -0.231 3.736 3.960 0.012 0.000 0.216 263 G HA3 -0.231 3.736 3.960 0.012 0.000 0.216 263 G C 1.794 176.635 174.900 -0.098 0.000 1.171 263 G CA 0.771 45.868 45.100 -0.005 0.000 0.775 263 G HN 0.445 nan 8.290 nan 0.000 0.543 264 A N 1.177 123.908 122.820 -0.148 0.000 1.902 264 A HA 0.268 4.595 4.320 0.012 0.000 0.217 264 A C 2.814 180.173 177.584 -0.376 0.000 1.181 264 A CA 2.242 54.047 52.037 -0.387 0.000 0.623 264 A CB -0.782 18.076 19.000 -0.237 0.000 0.818 264 A HN 0.774 nan 8.150 nan 0.000 0.443 265 A N -0.198 122.508 122.820 -0.190 0.000 1.877 265 A HA -0.195 4.132 4.320 0.012 0.000 0.216 265 A C 1.928 179.466 177.584 -0.077 0.000 1.186 265 A CA 1.712 53.676 52.037 -0.122 0.000 0.620 265 A CB -0.579 18.367 19.000 -0.090 0.000 0.822 265 A HN 0.633 nan 8.150 nan 0.000 0.443 266 E N -0.187 119.960 120.200 -0.088 0.000 2.085 266 E HA -0.139 4.218 4.350 0.012 0.000 0.194 266 E C 2.348 178.696 176.600 -0.420 0.000 0.994 266 E CA 1.366 57.668 56.400 -0.164 0.000 0.801 266 E CB -0.168 29.451 29.700 -0.134 0.000 0.743 266 E HN 0.586 nan 8.360 nan 0.000 0.453 267 S N 0.257 115.799 115.700 -0.263 0.000 2.370 267 S HA -0.185 4.293 4.470 0.012 0.000 0.226 267 S C 2.166 176.717 174.600 -0.083 0.000 1.033 267 S CA 0.986 59.092 58.200 -0.158 0.000 1.011 267 S CB -0.299 62.817 63.200 -0.140 0.000 0.852 267 S HN 0.401 nan 8.310 nan 0.000 0.457 268 C N 0.147 119.382 119.300 -0.108 0.000 2.429 268 C HA -0.075 4.392 4.460 0.012 0.000 0.277 268 C C 2.289 177.345 174.990 0.111 0.000 1.262 268 C CA 0.234 59.254 59.018 0.003 0.000 1.733 268 C CB -1.430 26.295 27.740 -0.025 0.000 2.010 268 C HN 0.863 nan 8.230 nan 0.000 0.483 269 W N 1.513 122.755 121.300 -0.096 0.000 2.335 269 W HA -0.146 4.533 4.660 0.031 0.000 0.311 269 W C 2.412 178.997 176.519 0.111 0.000 1.213 269 W CA 1.871 59.206 57.345 -0.017 0.000 1.274 269 W CB -1.231 28.204 29.460 -0.043 0.000 1.148 269 W HN 0.538 nan 8.180 nan 0.000 0.498 270 H N -0.812 118.214 119.070 -0.073 0.000 2.389 270 H HA -0.117 4.442 4.556 0.005 0.000 0.299 270 H C 2.299 177.595 175.328 -0.054 0.000 1.081 270 H CA 1.649 57.577 56.048 -0.200 0.000 1.345 270 H CB -0.168 29.515 29.762 -0.131 0.000 1.393 270 H HN 0.148 nan 8.280 nan 0.000 0.520 271 I N 0.718 121.365 120.570 0.127 0.000 2.202 271 I HA -0.236 3.941 4.170 0.012 0.000 0.242 271 I C 2.786 178.973 176.117 0.116 0.000 1.091 271 I CA 0.797 62.160 61.300 0.105 0.000 1.368 271 I CB -0.257 37.791 38.000 0.080 0.000 1.058 271 I HN 0.291 nan 8.210 nan 0.000 0.410 272 A N 0.782 123.674 122.820 0.120 0.000 1.883 272 A HA -0.263 4.064 4.320 0.012 0.000 0.217 272 A C 2.459 180.142 177.584 0.165 0.000 1.186 272 A CA 1.872 53.996 52.037 0.146 0.000 0.624 272 A CB -0.695 18.399 19.000 0.156 0.000 0.822 272 A HN 0.350 nan 8.150 nan 0.000 0.444 273 R N -1.029 119.538 120.500 0.111 0.000 2.073 273 R HA -0.225 4.123 4.340 0.012 0.000 0.234 273 R C 2.403 178.699 176.300 -0.006 0.000 1.134 273 R CA 2.023 58.133 56.100 0.016 0.000 0.952 273 R CB -0.287 29.923 30.300 -0.150 0.000 0.850 273 R HN 0.516 nan 8.270 nan 0.000 0.433 274 Q N -0.337 119.474 119.800 0.018 0.000 2.079 274 Q HA -0.201 4.146 4.340 0.012 0.000 0.200 274 Q C 1.731 177.759 176.000 0.047 0.000 0.974 274 Q CA 1.825 57.637 55.803 0.015 0.000 0.840 274 Q CB -0.578 28.181 28.738 0.035 0.000 0.898 274 Q HN 0.508 nan 8.270 nan 0.000 0.430 275 Y N 0.111 120.404 120.300 -0.012 0.000 2.128 275 Y HA -0.218 4.334 4.550 0.004 0.000 0.284 275 Y C 1.961 177.851 175.900 -0.015 0.000 1.154 275 Y CA 2.140 60.235 58.100 -0.009 0.000 1.149 275 Y CB -0.332 38.130 38.460 0.003 0.000 0.976 275 Y HN 0.096 nan 8.280 nan 0.000 0.505 276 V N -1.622 118.315 119.914 0.039 0.000 2.809 276 V HA -0.180 3.947 4.120 0.012 0.000 0.256 276 V C 2.042 178.071 176.094 -0.107 0.000 1.080 276 V CA 1.667 63.937 62.300 -0.051 0.000 1.102 276 V CB -0.977 30.882 31.823 0.059 0.000 0.705 276 V HN 0.455 nan 8.190 nan 0.000 0.475 277 L N 0.080 121.246 121.223 -0.094 0.000 2.156 277 L HA -0.012 4.335 4.340 0.012 0.000 0.208 277 L C 2.421 179.219 176.870 -0.119 0.000 1.095 277 L CA 1.545 56.326 54.840 -0.098 0.000 0.770 277 L CB -0.524 41.481 42.059 -0.089 0.000 0.914 277 L HN 0.288 nan 8.230 nan 0.000 0.439 278 D N -0.641 119.665 120.400 -0.157 0.000 2.183 278 D HA -0.036 4.611 4.640 0.012 0.000 0.205 278 D C 1.207 177.376 176.300 -0.219 0.000 0.962 278 D CA 0.654 54.556 54.000 -0.163 0.000 0.849 278 D CB 0.147 40.860 40.800 -0.145 0.000 0.978 278 D HN 0.061 nan 8.370 nan 0.000 0.488 279 R N 1.115 121.401 120.500 -0.357 0.000 2.459 279 R HA 0.281 4.628 4.340 0.012 0.000 0.281 279 R C -0.206 175.961 176.300 -0.222 0.000 1.050 279 R CA -0.152 55.736 56.100 -0.354 0.000 1.055 279 R CB 0.906 30.836 30.300 -0.616 0.000 1.045 279 R HN -0.117 nan 8.270 nan 0.000 0.495 280 K N 2.155 122.453 120.400 -0.169 0.000 2.281 280 K HA 0.275 4.602 4.320 0.012 0.000 0.242 280 K C -0.914 175.592 176.600 -0.157 0.000 0.971 280 K CA -0.738 55.472 56.287 -0.128 0.000 0.834 280 K CB 2.162 34.605 32.500 -0.095 0.000 1.181 280 K HN 0.471 nan 8.250 nan 0.000 0.435 281 Q N 1.705 121.412 119.800 -0.156 0.000 2.268 281 Q HA 0.234 4.581 4.340 0.012 0.000 0.266 281 Q C -1.226 174.651 176.000 -0.206 0.000 1.006 281 Q CA -0.461 55.148 55.803 -0.324 0.000 0.824 281 Q CB 0.859 29.402 28.738 -0.326 0.000 1.306 281 Q HN 0.674 nan 8.270 nan 0.000 0.424 282 F N 2.226 122.167 119.950 -0.014 0.000 3.090 282 F HA -0.288 4.248 4.527 0.014 0.000 0.282 282 F C 1.071 176.862 175.800 -0.015 0.000 0.923 282 F CA 0.899 58.892 58.000 -0.012 0.000 0.977 282 F CB -1.677 37.318 39.000 -0.009 0.000 0.954 282 F HN 0.963 nan 8.300 nan 0.000 0.695 283 G N 0.414 109.258 108.800 0.073 0.000 2.147 283 G HA2 -0.290 3.678 3.960 0.012 0.000 0.244 283 G HA3 -0.290 3.678 3.960 0.012 0.000 0.244 283 G C 0.063 174.981 174.900 0.030 0.000 1.005 283 G CA 0.273 45.398 45.100 0.042 0.000 0.713 283 G HN 1.012 nan 8.290 nan 0.000 0.515 284 R N -1.715 118.800 120.500 0.025 0.000 2.710 284 R HA 0.632 4.980 4.340 0.012 0.000 0.270 284 R C -3.406 172.885 176.300 -0.016 0.000 1.021 284 R CA -2.017 54.088 56.100 0.009 0.000 0.889 284 R CB 0.889 31.208 30.300 0.031 0.000 1.243 284 R HN -0.009 nan 8.270 nan 0.000 0.464 285 P HA 0.012 nan 4.420 nan 0.000 0.267 285 P C 0.675 177.951 177.300 -0.040 0.000 1.200 285 P CA -0.373 62.694 63.100 -0.055 0.000 0.772 285 P CB 0.433 32.100 31.700 -0.055 0.000 0.855 286 L N 2.729 123.914 121.223 -0.063 0.000 2.129 286 L HA -0.208 4.140 4.340 0.012 0.000 0.212 286 L C 2.323 179.190 176.870 -0.004 0.000 1.087 286 L CA 2.095 56.917 54.840 -0.030 0.000 0.757 286 L CB -1.878 40.158 42.059 -0.039 0.000 0.896 286 L HN 0.431 nan 8.230 nan 0.000 0.434 287 A N -0.782 122.026 122.820 -0.020 0.000 2.178 287 A HA -0.018 4.310 4.320 0.012 0.000 0.218 287 A C 2.369 179.949 177.584 -0.006 0.000 1.157 287 A CA 1.267 53.297 52.037 -0.013 0.000 0.689 287 A CB -0.655 18.323 19.000 -0.037 0.000 0.787 287 A HN 0.359 nan 8.150 nan 0.000 0.465 288 A N -0.206 122.614 122.820 -0.000 0.000 2.206 288 A HA 0.053 4.380 4.320 0.012 0.000 0.211 288 A C 0.729 178.325 177.584 0.020 0.000 1.158 288 A CA -0.086 51.956 52.037 0.008 0.000 0.761 288 A CB -0.234 18.773 19.000 0.013 0.000 0.801 288 A HN 0.499 nan 8.150 nan 0.000 0.473 289 N N 0.529 119.245 118.700 0.028 0.000 2.488 289 N HA 0.113 4.860 4.740 0.012 0.000 0.274 289 N C 0.549 176.075 175.510 0.026 0.000 1.111 289 N CA -0.071 53.001 53.050 0.036 0.000 0.974 289 N CB 0.967 39.483 38.487 0.050 0.000 1.089 289 N HN 0.412 nan 8.380 nan 0.000 0.465 290 Q N 1.076 120.889 119.800 0.021 0.000 2.096 290 Q HA -0.137 4.210 4.340 0.012 0.000 0.204 290 Q C 1.324 177.335 176.000 0.017 0.000 0.982 290 Q CA 1.185 56.997 55.803 0.015 0.000 0.850 290 Q CB 0.040 28.784 28.738 0.010 0.000 0.901 290 Q HN 0.463 nan 8.270 nan 0.000 0.422 291 L N 0.387 121.623 121.223 0.022 0.000 2.083 291 L HA -0.188 4.159 4.340 0.012 0.000 0.209 291 L C 2.159 179.045 176.870 0.026 0.000 1.083 291 L CA 1.459 56.312 54.840 0.022 0.000 0.752 291 L CB -0.846 41.229 42.059 0.027 0.000 0.899 291 L HN 0.293 nan 8.230 nan 0.000 0.433 292 I N -0.797 119.793 120.570 0.034 0.000 2.252 292 I HA -0.244 3.933 4.170 0.012 0.000 0.245 292 I C 2.478 178.618 176.117 0.039 0.000 1.102 292 I CA 1.045 62.370 61.300 0.042 0.000 1.385 292 I CB -0.964 37.064 38.000 0.047 0.000 1.064 292 I HN 0.432 nan 8.210 nan 0.000 0.414 293 Q N 0.457 120.274 119.800 0.029 0.000 2.124 293 Q HA -0.254 4.094 4.340 0.012 0.000 0.202 293 Q C 2.218 178.232 176.000 0.024 0.000 0.977 293 Q CA 1.510 57.329 55.803 0.028 0.000 0.850 293 Q CB -0.157 28.592 28.738 0.018 0.000 0.901 293 Q HN 0.453 nan 8.270 nan 0.000 0.429 294 K N 1.396 121.806 120.400 0.016 0.000 2.057 294 K HA -0.176 4.152 4.320 0.012 0.000 0.207 294 K C 1.822 178.422 176.600 -0.001 0.000 1.049 294 K CA 1.312 57.602 56.287 0.005 0.000 0.931 294 K CB 0.130 32.630 32.500 0.001 0.000 0.714 294 K HN 0.003 nan 8.250 nan 0.000 0.440 295 K N 0.600 121.006 120.400 0.009 0.000 2.026 295 K HA -0.117 4.210 4.320 0.012 0.000 0.208 295 K C 2.148 178.748 176.600 0.000 0.000 1.048 295 K CA 1.598 57.888 56.287 0.004 0.000 0.929 295 K CB -0.181 32.333 32.500 0.023 0.000 0.713 295 K HN 0.149 nan 8.250 nan 0.000 0.439 296 L N 0.538 121.788 121.223 0.044 0.000 2.042 296 L HA -0.209 4.138 4.340 0.012 0.000 0.210 296 L C 2.610 179.480 176.870 0.000 0.000 1.076 296 L CA 1.165 56.059 54.840 0.090 0.000 0.749 296 L CB -0.645 41.513 42.059 0.164 0.000 0.893 296 L HN 0.240 nan 8.230 nan 0.000 0.432 297 A N -0.191 122.630 122.820 0.002 0.000 1.902 297 A HA -0.224 4.104 4.320 0.012 0.000 0.217 297 A C 1.938 179.466 177.584 -0.093 0.000 1.181 297 A CA 1.946 53.971 52.037 -0.019 0.000 0.623 297 A CB -0.463 18.538 19.000 0.000 0.000 0.818 297 A HN 0.348 nan 8.150 nan 0.000 0.443 298 D N -0.438 119.904 120.400 -0.097 0.000 2.117 298 D HA -0.112 4.536 4.640 0.012 0.000 0.198 298 D C 2.059 178.234 176.300 -0.209 0.000 0.982 298 D CA 1.304 55.231 54.000 -0.120 0.000 0.828 298 D CB -0.341 40.409 40.800 -0.083 0.000 0.967 298 D HN 0.490 nan 8.370 nan 0.000 0.464 299 M N 0.281 119.709 119.600 -0.288 0.000 2.086 299 M HA -0.197 4.290 4.480 0.012 0.000 0.261 299 M C 2.367 178.199 176.300 -0.780 0.000 1.067 299 M CA 1.363 56.374 55.300 -0.481 0.000 1.116 299 M CB -0.315 31.951 32.600 -0.556 0.000 1.348 299 M HN -0.027 nan 8.290 nan 0.000 0.407 300 Q N -0.108 119.124 119.800 -0.945 0.000 2.061 300 Q HA -0.183 4.164 4.340 0.012 0.000 0.204 300 Q C 1.750 177.504 176.000 -0.410 0.000 0.984 300 Q CA 2.323 57.573 55.803 -0.922 0.000 0.846 300 Q CB -0.042 28.486 28.738 -0.350 0.000 0.902 300 Q HN 0.468 nan 8.270 nan 0.000 0.421 301 T N 1.181 115.584 114.554 -0.250 0.000 2.674 301 T HA -0.135 4.222 4.350 0.012 0.000 0.265 301 T C 1.552 176.159 174.700 -0.154 0.000 1.039 301 T CA 1.398 63.414 62.100 -0.140 0.000 1.150 301 T CB -0.190 68.620 68.868 -0.096 0.000 0.864 301 T HN 0.324 nan 8.240 nan 0.000 0.427 302 E N 0.763 120.851 120.200 -0.187 0.000 2.106 302 E HA 0.013 4.370 4.350 0.012 0.000 0.192 302 E C 2.260 178.759 176.600 -0.168 0.000 0.984 302 E CA 0.677 56.982 56.400 -0.159 0.000 0.806 302 E CB -0.370 29.240 29.700 -0.150 0.000 0.750 302 E HN 0.518 nan 8.360 nan 0.000 0.458 303 I N 0.905 121.346 120.570 -0.216 0.000 2.252 303 I HA -0.221 3.957 4.170 0.012 0.000 0.245 303 I C 2.284 178.326 176.117 -0.125 0.000 1.102 303 I CA 1.167 62.366 61.300 -0.169 0.000 1.385 303 I CB -0.324 37.575 38.000 -0.169 0.000 1.064 303 I HN 0.047 nan 8.210 nan 0.000 0.414 304 T N 1.315 115.799 114.554 -0.116 0.000 2.708 304 T HA -0.140 4.218 4.350 0.012 0.000 0.266 304 T C 1.924 176.579 174.700 -0.075 0.000 1.037 304 T CA 1.352 63.416 62.100 -0.060 0.000 1.146 304 T CB -0.294 68.561 68.868 -0.023 0.000 0.865 304 T HN 0.235 nan 8.240 nan 0.000 0.435 305 L N 0.513 121.684 121.223 -0.088 0.000 2.109 305 L HA 0.070 4.417 4.340 0.012 0.000 0.207 305 L C 3.051 179.848 176.870 -0.122 0.000 1.086 305 L CA 1.120 55.907 54.840 -0.089 0.000 0.760 305 L CB -1.036 40.975 42.059 -0.079 0.000 0.910 305 L HN 0.349 nan 8.230 nan 0.000 0.437 306 G N 0.512 109.224 108.800 -0.146 0.000 2.476 306 G HA2 -0.252 3.716 3.960 0.012 0.000 0.218 306 G HA3 -0.252 3.716 3.960 0.012 0.000 0.218 306 G C 1.628 176.366 174.900 -0.269 0.000 1.164 306 G CA 0.752 45.736 45.100 -0.193 0.000 0.768 306 G HN 0.230 nan 8.290 nan 0.000 0.560 307 L N -0.163 120.909 121.223 -0.251 0.000 2.093 307 L HA -0.087 4.260 4.340 0.012 0.000 0.208 307 L C 3.196 179.894 176.870 -0.285 0.000 1.085 307 L CA 0.831 55.470 54.840 -0.335 0.000 0.755 307 L CB -0.326 41.618 42.059 -0.192 0.000 0.904 307 L HN 0.151 nan 8.230 nan 0.000 0.435 308 Q N -0.082 119.619 119.800 -0.166 0.000 2.124 308 Q HA -0.144 4.203 4.340 0.012 0.000 0.202 308 Q C 2.274 178.199 176.000 -0.125 0.000 0.977 308 Q CA 1.722 57.460 55.803 -0.110 0.000 0.850 308 Q CB -0.678 28.020 28.738 -0.067 0.000 0.901 308 Q HN 0.574 nan 8.270 nan 0.000 0.429 309 G N 0.831 109.534 108.800 -0.162 0.000 2.433 309 G HA2 -0.188 3.779 3.960 0.012 0.000 0.216 309 G HA3 -0.188 3.779 3.960 0.012 0.000 0.216 309 G C 1.604 176.396 174.900 -0.181 0.000 1.186 309 G CA 1.657 46.668 45.100 -0.148 0.000 0.779 309 G HN 0.374 nan 8.290 nan 0.000 0.543 310 V N -0.660 119.034 119.914 -0.367 0.000 2.427 310 V HA -0.042 4.085 4.120 0.012 0.000 0.248 310 V C 2.603 178.569 176.094 -0.212 0.000 1.051 310 V CA 1.610 63.603 62.300 -0.513 0.000 1.048 310 V CB -0.739 30.311 31.823 -1.289 0.000 0.666 310 V HN 0.204 nan 8.190 nan 0.000 0.456 311 L N 0.985 122.082 121.223 -0.210 0.000 2.012 311 L HA -0.101 4.246 4.340 0.012 0.000 0.210 311 L C 2.688 179.662 176.870 0.173 0.000 1.073 311 L CA 2.623 57.565 54.840 0.170 0.000 0.748 311 L CB -1.010 41.116 42.059 0.111 0.000 0.891 311 L HN 0.429 nan 8.230 nan 0.000 0.431 312 R N -0.460 120.079 120.500 0.066 0.000 2.081 312 R HA -0.172 4.175 4.340 0.012 0.000 0.235 312 R C 2.160 178.512 176.300 0.087 0.000 1.131 312 R CA 2.039 58.177 56.100 0.063 0.000 0.960 312 R CB -1.184 29.127 30.300 0.018 0.000 0.856 312 R HN 0.453 nan 8.270 nan 0.000 0.436 313 L N 0.180 121.461 121.223 0.097 0.000 2.012 313 L HA 0.044 4.391 4.340 0.012 0.000 0.210 313 L C 2.091 179.058 176.870 0.162 0.000 1.073 313 L CA 2.491 57.402 54.840 0.118 0.000 0.748 313 L CB -1.329 40.820 42.059 0.149 0.000 0.891 313 L HN 0.312 nan 8.230 nan 0.000 0.431 314 G N -0.611 108.411 108.800 0.369 0.000 2.446 314 G HA2 -0.269 3.699 3.960 0.012 0.000 0.217 314 G HA3 -0.269 3.699 3.960 0.012 0.000 0.217 314 G C 1.651 176.669 174.900 0.197 0.000 1.168 314 G CA 0.672 45.993 45.100 0.369 0.000 0.771 314 G HN 0.320 nan 8.290 nan 0.000 0.551 315 R N -0.109 120.499 120.500 0.180 0.000 2.096 315 R HA 0.067 4.415 4.340 0.012 0.000 0.235 315 R C 2.675 179.020 176.300 0.075 0.000 1.127 315 R CA 1.068 57.239 56.100 0.119 0.000 0.968 315 R CB -0.735 29.626 30.300 0.101 0.000 0.861 315 R HN 0.440 nan 8.270 nan 0.000 0.440 316 M N 0.508 120.140 119.600 0.053 0.000 2.117 316 M HA -0.143 4.344 4.480 0.012 0.000 0.262 316 M C 2.148 178.442 176.300 -0.010 0.000 1.065 316 M CA 1.695 57.006 55.300 0.019 0.000 1.114 316 M CB -0.277 32.328 32.600 0.008 0.000 1.361 316 M HN 0.007 nan 8.290 nan 0.000 0.408 317 K N 0.235 120.592 120.400 -0.071 0.000 2.063 317 K HA -0.165 4.162 4.320 0.012 0.000 0.208 317 K C 1.467 178.092 176.600 0.042 0.000 1.048 317 K CA 1.315 57.500 56.287 -0.171 0.000 0.928 317 K CB -0.230 31.895 32.500 -0.625 0.000 0.713 317 K HN 0.297 nan 8.250 nan 0.000 0.442 318 D N 0.687 121.163 120.400 0.126 0.000 2.219 318 D HA -0.108 4.540 4.640 0.012 0.000 0.205 318 D C 1.289 177.644 176.300 0.091 0.000 0.970 318 D CA 1.060 55.154 54.000 0.158 0.000 0.851 318 D CB 0.110 40.993 40.800 0.139 0.000 0.943 318 D HN 0.326 nan 8.370 nan 0.000 0.488 319 E N -0.506 119.731 120.200 0.063 0.000 2.447 319 E HA 0.181 4.538 4.350 0.012 0.000 0.195 319 E C 1.030 177.653 176.600 0.039 0.000 1.028 319 E CA 0.287 56.714 56.400 0.045 0.000 0.876 319 E CB 0.508 30.230 29.700 0.036 0.000 0.885 319 E HN 0.201 nan 8.360 nan 0.000 0.500 320 G N 1.982 110.804 108.800 0.037 0.000 2.160 320 G HA2 -0.294 3.673 3.960 0.012 0.000 0.244 320 G HA3 -0.294 3.673 3.960 0.012 0.000 0.244 320 G C 0.831 175.741 174.900 0.017 0.000 1.022 320 G CA 0.781 45.898 45.100 0.029 0.000 0.741 320 G HN 0.377 nan 8.290 nan 0.000 0.508 321 T N -3.518 111.042 114.554 0.009 0.000 3.085 321 T HA 0.673 5.031 4.350 0.012 0.000 0.264 321 T C 0.911 175.610 174.700 -0.001 0.000 1.019 321 T CA 1.124 63.229 62.100 0.008 0.000 0.910 321 T CB 0.991 69.866 68.868 0.012 0.000 1.059 321 T HN 1.611 nan 8.240 nan 0.000 0.542 322 A N 1.499 124.309 122.820 -0.017 0.000 2.260 322 A HA 0.845 5.172 4.320 0.012 0.000 0.312 322 A C 0.637 178.208 177.584 -0.022 0.000 1.321 322 A CA -0.668 51.352 52.037 -0.029 0.000 0.928 322 A CB 0.008 18.967 19.000 -0.068 0.000 1.158 322 A HN 0.700 nan 8.150 nan 0.000 0.542 323 A N 1.945 124.762 122.820 -0.006 0.000 2.386 323 A HA 0.441 4.769 4.320 0.012 0.000 0.248 323 A C 1.560 179.146 177.584 0.005 0.000 1.082 323 A CA 0.154 52.194 52.037 0.006 0.000 0.789 323 A CB 0.076 19.085 19.000 0.015 0.000 1.025 323 A HN 1.987 nan 8.150 nan 0.000 0.490 324 V N -0.186 119.739 119.914 0.019 0.000 2.469 324 V HA -0.215 3.912 4.120 0.012 0.000 0.251 324 V C 1.628 177.739 176.094 0.028 0.000 1.064 324 V CA 2.622 64.936 62.300 0.024 0.000 1.066 324 V CB -1.282 30.568 31.823 0.045 0.000 0.667 324 V HN 0.872 nan 8.190 nan 0.000 0.461 325 E N 0.985 121.205 120.200 0.034 0.000 2.209 325 E HA -0.083 4.275 4.350 0.012 0.000 0.196 325 E C 1.965 178.579 176.600 0.022 0.000 0.993 325 E CA 1.814 58.238 56.400 0.040 0.000 0.819 325 E CB -0.565 29.158 29.700 0.040 0.000 0.745 325 E HN 0.746 nan 8.360 nan 0.000 0.477 326 I N 0.473 121.049 120.570 0.009 0.000 2.361 326 I HA -0.257 3.920 4.170 0.012 0.000 0.251 326 I C 1.951 178.062 176.117 -0.010 0.000 1.133 326 I CA 1.161 62.460 61.300 -0.002 0.000 1.413 326 I CB -0.501 37.497 38.000 -0.003 0.000 1.073 326 I HN 0.096 nan 8.210 nan 0.000 0.424 327 T N 0.055 114.608 114.554 -0.002 0.000 2.788 327 T HA -0.150 4.207 4.350 0.012 0.000 0.268 327 T C 2.153 176.797 174.700 -0.094 0.000 1.044 327 T CA 1.683 63.777 62.100 -0.010 0.000 1.139 327 T CB -0.177 68.703 68.868 0.020 0.000 0.867 327 T HN 0.291 nan 8.240 nan 0.000 0.454 328 S N 1.042 116.701 115.700 -0.068 0.000 2.368 328 S HA -0.020 4.458 4.470 0.012 0.000 0.225 328 S C 2.019 176.536 174.600 -0.139 0.000 1.030 328 S CA 0.882 59.005 58.200 -0.129 0.000 0.999 328 S CB -0.422 62.867 63.200 0.148 0.000 0.844 328 S HN 0.440 nan 8.310 nan 0.000 0.459 329 I N 1.179 121.709 120.570 -0.066 0.000 2.127 329 I HA -0.234 3.943 4.170 0.012 0.000 0.241 329 I C 2.364 178.419 176.117 -0.102 0.000 1.075 329 I CA 1.127 62.389 61.300 -0.064 0.000 1.334 329 I CB -0.328 37.645 38.000 -0.044 0.000 1.040 329 I HN 0.298 nan 8.210 nan 0.000 0.405 330 M N 0.173 119.706 119.600 -0.112 0.000 2.200 330 M HA -0.131 4.356 4.480 0.012 0.000 0.265 330 M C 2.252 178.449 176.300 -0.170 0.000 1.066 330 M CA 1.529 56.746 55.300 -0.138 0.000 1.127 330 M CB -1.132 31.393 32.600 -0.125 0.000 1.379 330 M HN 0.066 nan 8.290 nan 0.000 0.420 331 K N 0.803 121.081 120.400 -0.204 0.000 2.002 331 K HA -0.138 4.189 4.320 0.012 0.000 0.209 331 K C 2.141 178.614 176.600 -0.212 0.000 1.048 331 K CA 1.671 57.815 56.287 -0.238 0.000 0.930 331 K CB -0.429 31.853 32.500 -0.364 0.000 0.714 331 K HN 0.204 nan 8.250 nan 0.000 0.438 332 R N 0.108 120.466 120.500 -0.236 0.000 2.083 332 R HA -0.176 4.171 4.340 0.012 0.000 0.237 332 R C 2.126 178.377 176.300 -0.080 0.000 1.137 332 R CA 2.110 58.147 56.100 -0.104 0.000 0.951 332 R CB -0.525 29.748 30.300 -0.044 0.000 0.851 332 R HN 0.353 nan 8.270 nan 0.000 0.434 333 N N -0.296 118.345 118.700 -0.099 0.000 2.058 333 N HA -0.112 4.635 4.740 0.012 0.000 0.191 333 N C 1.611 177.057 175.510 -0.106 0.000 1.037 333 N CA 2.144 55.137 53.050 -0.094 0.000 0.848 333 N CB -0.118 38.306 38.487 -0.104 0.000 1.021 333 N HN 0.080 nan 8.380 nan 0.000 0.422 334 S N -0.715 114.907 115.700 -0.131 0.000 2.359 334 S HA -0.151 4.326 4.470 0.012 0.000 0.224 334 S C 2.266 176.805 174.600 -0.102 0.000 1.035 334 S CA 1.238 59.355 58.200 -0.137 0.000 1.018 334 S CB -0.643 62.454 63.200 -0.172 0.000 0.876 334 S HN 0.538 nan 8.310 nan 0.000 0.448 335 C N 1.232 120.481 119.300 -0.085 0.000 2.446 335 C HA 0.034 4.501 4.460 0.012 0.000 0.277 335 C C 2.940 177.905 174.990 -0.042 0.000 1.275 335 C CA 0.465 59.451 59.018 -0.054 0.000 1.727 335 C CB -1.741 25.979 27.740 -0.033 0.000 2.010 335 C HN 0.738 nan 8.230 nan 0.000 0.486 336 G N 0.527 109.301 108.800 -0.043 0.000 2.421 336 G HA2 -0.173 3.794 3.960 0.012 0.000 0.216 336 G HA3 -0.173 3.794 3.960 0.012 0.000 0.216 336 G C 1.720 176.592 174.900 -0.046 0.000 1.171 336 G CA 0.675 45.754 45.100 -0.035 0.000 0.775 336 G HN 0.428 nan 8.290 nan 0.000 0.543 337 K N 0.954 121.316 120.400 -0.063 0.000 2.097 337 K HA 0.108 4.435 4.320 0.012 0.000 0.205 337 K C 2.865 179.420 176.600 -0.074 0.000 1.050 337 K CA 1.059 57.302 56.287 -0.074 0.000 0.938 337 K CB -0.675 31.770 32.500 -0.092 0.000 0.718 337 K HN 0.263 nan 8.250 nan 0.000 0.442 338 A N 1.567 124.342 122.820 -0.074 0.000 1.902 338 A HA -0.156 4.171 4.320 0.012 0.000 0.217 338 A C 2.191 179.743 177.584 -0.052 0.000 1.181 338 A CA 1.252 53.246 52.037 -0.071 0.000 0.623 338 A CB -0.547 18.409 19.000 -0.073 0.000 0.818 338 A HN 0.209 nan 8.150 nan 0.000 0.443 339 L N 0.152 121.352 121.223 -0.039 0.000 2.056 339 L HA -0.138 4.209 4.340 0.012 0.000 0.207 339 L C 1.589 178.444 176.870 -0.026 0.000 1.078 339 L CA 2.416 57.242 54.840 -0.024 0.000 0.749 339 L CB -0.833 41.218 42.059 -0.014 0.000 0.901 339 L HN 0.331 nan 8.230 nan 0.000 0.433 340 D N -0.244 120.136 120.400 -0.034 0.000 2.123 340 D HA -0.208 4.439 4.640 0.012 0.000 0.196 340 D C 2.333 178.611 176.300 -0.037 0.000 0.992 340 D CA 1.895 55.874 54.000 -0.035 0.000 0.833 340 D CB -0.133 40.641 40.800 -0.043 0.000 0.954 340 D HN 0.432 nan 8.370 nan 0.000 0.455 341 I N 0.968 121.509 120.570 -0.047 0.000 2.252 341 I HA -0.230 3.947 4.170 0.012 0.000 0.245 341 I C 2.472 178.576 176.117 -0.021 0.000 1.102 341 I CA 0.905 62.178 61.300 -0.044 0.000 1.385 341 I CB -0.206 37.755 38.000 -0.065 0.000 1.064 341 I HN -0.078 nan 8.210 nan 0.000 0.414 342 A N 0.951 123.756 122.820 -0.025 0.000 1.908 342 A HA -0.234 4.093 4.320 0.012 0.000 0.218 342 A C 2.390 179.969 177.584 -0.007 0.000 1.181 342 A CA 1.686 53.717 52.037 -0.012 0.000 0.627 342 A CB -0.590 18.407 19.000 -0.006 0.000 0.818 342 A HN 0.328 nan 8.150 nan 0.000 0.445 343 R N -1.458 119.035 120.500 -0.011 0.000 2.075 343 R HA -0.038 4.309 4.340 0.012 0.000 0.232 343 R C 2.028 178.321 176.300 -0.010 0.000 1.126 343 R CA 1.198 57.291 56.100 -0.011 0.000 0.963 343 R CB -0.462 29.831 30.300 -0.011 0.000 0.858 343 R HN 0.417 nan 8.270 nan 0.000 0.435 344 L N 0.585 121.802 121.223 -0.010 0.000 2.046 344 L HA -0.118 4.230 4.340 0.012 0.000 0.208 344 L C 2.306 179.179 176.870 0.005 0.000 1.077 344 L CA 1.886 56.724 54.840 -0.004 0.000 0.747 344 L CB -0.727 41.327 42.059 -0.008 0.000 0.896 344 L HN 0.157 nan 8.230 nan 0.000 0.432 345 A N -0.830 121.996 122.820 0.010 0.000 1.898 345 A HA -0.243 4.084 4.320 0.012 0.000 0.216 345 A C 2.411 179.978 177.584 -0.027 0.000 1.181 345 A CA 1.672 53.718 52.037 0.014 0.000 0.620 345 A CB -0.532 18.487 19.000 0.033 0.000 0.819 345 A HN 0.379 nan 8.150 nan 0.000 0.442 346 R N 0.670 121.152 120.500 -0.030 0.000 2.091 346 R HA -0.156 4.191 4.340 0.012 0.000 0.238 346 R C 1.067 177.334 176.300 -0.056 0.000 1.136 346 R CA 2.252 58.322 56.100 -0.050 0.000 0.959 346 R CB -0.736 29.545 30.300 -0.032 0.000 0.856 346 R HN 0.470 nan 8.270 nan 0.000 0.437 347 D N -0.534 119.847 120.400 -0.031 0.000 2.312 347 D HA -0.082 4.565 4.640 0.012 0.000 0.211 347 D C 1.635 177.925 176.300 -0.016 0.000 0.964 347 D CA 0.923 54.911 54.000 -0.020 0.000 0.877 347 D CB -0.055 40.741 40.800 -0.007 0.000 0.924 347 D HN 0.342 nan 8.370 nan 0.000 0.515 348 M N -0.063 119.526 119.600 -0.019 0.000 2.419 348 M HA 0.043 4.531 4.480 0.012 0.000 0.264 348 M C 0.525 176.794 176.300 -0.053 0.000 1.082 348 M CA 0.381 55.687 55.300 0.010 0.000 1.119 348 M CB 0.388 33.015 32.600 0.046 0.000 1.398 348 M HN -0.092 nan 8.290 nan 0.000 0.453 349 L N -0.230 120.860 121.223 -0.222 0.000 2.453 349 L HA 0.367 4.715 4.340 0.012 0.000 0.261 349 L C 0.533 177.256 176.870 -0.245 0.000 1.179 349 L CA -0.661 53.852 54.840 -0.544 0.000 0.813 349 L CB 0.570 42.334 42.059 -0.491 0.000 1.110 349 L HN 0.058 nan 8.230 nan 0.000 0.466 350 G N -0.058 108.629 108.800 -0.190 0.000 2.609 350 G HA2 0.629 4.597 3.960 0.012 0.000 0.308 350 G HA3 0.629 4.597 3.960 0.012 0.000 0.308 350 G C -0.248 174.666 174.900 0.024 0.000 1.369 350 G CA 0.240 45.364 45.100 0.039 0.000 0.958 350 G HN 0.969 nan 8.290 nan 0.000 0.499 351 G N 1.339 110.140 108.800 0.001 0.000 2.225 351 G HA2 0.224 4.191 3.960 0.012 0.000 0.203 351 G HA3 0.224 4.191 3.960 0.012 0.000 0.203 351 G C -0.687 174.203 174.900 -0.016 0.000 1.335 351 G CA 0.058 45.159 45.100 0.002 0.000 1.183 351 G HN 1.338 nan 8.290 nan 0.000 0.488 352 N N 0.380 119.069 118.700 -0.018 0.000 2.861 352 N HA 0.438 5.186 4.740 0.012 0.000 0.203 352 N C -0.031 175.468 175.510 -0.018 0.000 1.339 352 N CA 1.020 54.059 53.050 -0.018 0.000 1.208 352 N CB 0.204 38.687 38.487 -0.007 0.000 1.579 352 N HN 1.288 nan 8.380 nan 0.000 0.583 360 V N 2.035 121.931 119.914 -0.030 0.000 2.407 360 V HA -0.046 4.081 4.120 0.012 0.000 0.248 360 V C 3.203 179.278 176.094 -0.031 0.000 1.055 360 V CA 2.778 65.090 62.300 0.019 0.000 1.049 360 V CB -0.653 31.164 31.823 -0.010 0.000 0.662 360 V HN 0.500 nan 8.190 nan 0.000 0.455 361 A N 0.132 122.900 122.820 -0.087 0.000 1.908 361 A HA -0.277 4.050 4.320 0.012 0.000 0.218 361 A C 2.394 179.885 177.584 -0.155 0.000 1.181 361 A CA 2.200 54.180 52.037 -0.094 0.000 0.627 361 A CB -0.552 18.394 19.000 -0.090 0.000 0.818 361 A HN 0.516 nan 8.150 nan 0.000 0.445 362 R N -1.427 118.886 120.500 -0.311 0.000 2.070 362 R HA -0.178 4.169 4.340 0.012 0.000 0.233 362 R C 2.198 178.287 176.300 -0.353 0.000 1.137 362 R CA 1.679 57.429 56.100 -0.582 0.000 0.945 362 R CB -0.489 29.281 30.300 -0.883 0.000 0.845 362 R HN 0.631 nan 8.270 nan 0.000 0.430 363 H N 0.341 119.293 119.070 -0.197 0.000 2.353 363 H HA -0.171 4.387 4.556 0.003 0.000 0.298 363 H C 2.026 177.312 175.328 -0.070 0.000 1.103 363 H CA 1.723 57.705 56.048 -0.111 0.000 1.293 363 H CB -0.233 29.482 29.762 -0.079 0.000 1.372 363 H HN 0.208 nan 8.280 nan 0.000 0.501 364 L N 1.186 122.442 121.223 0.055 0.000 2.027 364 L HA -0.133 4.215 4.340 0.012 0.000 0.206 364 L C 2.663 179.551 176.870 0.030 0.000 1.074 364 L CA 1.487 56.345 54.840 0.030 0.000 0.745 364 L CB -0.883 41.182 42.059 0.009 0.000 0.898 364 L HN 0.166 nan 8.230 nan 0.000 0.433 365 V N -2.215 117.715 119.914 0.027 0.000 2.427 365 V HA -0.185 3.943 4.120 0.012 0.000 0.248 365 V C 2.357 178.507 176.094 0.092 0.000 1.051 365 V CA 1.876 64.219 62.300 0.072 0.000 1.048 365 V CB -1.272 30.632 31.823 0.135 0.000 0.666 365 V HN 0.471 nan 8.190 nan 0.000 0.456 366 N N 1.202 119.955 118.700 0.088 0.000 2.043 366 N HA -0.081 4.667 4.740 0.012 0.000 0.193 366 N C 1.812 177.364 175.510 0.070 0.000 1.037 366 N CA 2.159 55.267 53.050 0.096 0.000 0.851 366 N CB -0.638 37.896 38.487 0.078 0.000 1.027 366 N HN 0.504 nan 8.380 nan 0.000 0.422 367 L N 1.237 122.494 121.223 0.058 0.000 2.141 367 L HA -0.098 4.250 4.340 0.012 0.000 0.209 367 L C 2.078 178.967 176.870 0.033 0.000 1.094 367 L CA 0.923 55.785 54.840 0.037 0.000 0.763 367 L CB -0.305 41.768 42.059 0.023 0.000 0.908 367 L HN 0.203 nan 8.230 nan 0.000 0.437 368 E N -0.469 119.752 120.200 0.035 0.000 2.118 368 E HA -0.201 4.156 4.350 0.012 0.000 0.195 368 E C 2.244 178.864 176.600 0.032 0.000 0.992 368 E CA 1.335 57.752 56.400 0.028 0.000 0.804 368 E CB -0.024 29.691 29.700 0.025 0.000 0.741 368 E HN 0.286 nan 8.360 nan 0.000 0.458 369 V N 0.530 120.473 119.914 0.048 0.000 2.323 369 V HA -0.198 3.929 4.120 0.012 0.000 0.244 369 V C 2.301 178.463 176.094 0.113 0.000 1.041 369 V CA 1.141 63.480 62.300 0.064 0.000 1.025 369 V CB -0.249 31.625 31.823 0.085 0.000 0.656 369 V HN 0.128 nan 8.190 nan 0.000 0.451 370 V N 0.677 120.642 119.914 0.086 0.000 2.392 370 V HA -0.288 3.839 4.120 0.012 0.000 0.249 370 V C 2.289 178.430 176.094 0.078 0.000 1.059 370 V CA 2.171 64.509 62.300 0.064 0.000 1.051 370 V CB -0.876 30.955 31.823 0.014 0.000 0.658 370 V HN 0.596 nan 8.190 nan 0.000 0.455 371 N N 0.358 119.093 118.700 0.057 0.000 2.244 371 N HA -0.123 4.624 4.740 0.012 0.000 0.183 371 N C 1.805 177.355 175.510 0.067 0.000 1.016 371 N CA 2.028 55.109 53.050 0.052 0.000 0.866 371 N CB 0.023 38.527 38.487 0.029 0.000 0.980 371 N HN 0.717 nan 8.380 nan 0.000 0.430 372 T N -3.502 111.090 114.554 0.062 0.000 3.054 372 T HA 0.060 4.417 4.350 0.012 0.000 0.255 372 T C 1.548 176.266 174.700 0.030 0.000 1.035 372 T CA -0.377 61.741 62.100 0.030 0.000 0.941 372 T CB -0.311 68.549 68.868 -0.015 0.000 1.026 372 T HN 0.119 nan 8.240 nan 0.000 0.533 373 Y N 2.618 122.897 120.300 -0.036 0.000 2.181 373 Y HA -0.059 4.499 4.550 0.013 0.000 0.288 373 Y C 2.828 178.718 175.900 -0.017 0.000 1.146 373 Y CA 2.297 60.369 58.100 -0.047 0.000 1.164 373 Y CB -0.461 37.992 38.460 -0.011 0.000 0.982 373 Y HN 0.412 nan 8.280 nan 0.000 0.515 374 E N 0.234 120.554 120.200 0.199 0.000 2.112 374 E HA 0.338 4.695 4.350 0.012 0.000 0.190 374 E C 1.214 177.835 176.600 0.035 0.000 0.979 374 E CA 1.129 57.607 56.400 0.130 0.000 0.814 374 E CB -0.671 29.111 29.700 0.137 0.000 0.762 374 E HN 0.591 nan 8.360 nan 0.000 0.460 375 G N -2.703 106.109 108.800 0.020 0.000 2.356 375 G HA2 0.318 4.285 3.960 0.012 0.000 0.294 375 G HA3 0.318 4.285 3.960 0.012 0.000 0.294 375 G C 0.576 175.477 174.900 0.001 0.000 1.423 375 G CA 0.646 45.745 45.100 -0.001 0.000 0.806 375 G HN 0.399 nan 8.290 nan 0.000 0.527 376 T N -2.369 112.182 114.554 -0.005 0.000 2.978 376 T HA 0.218 4.575 4.350 0.012 0.000 0.262 376 T C 1.247 175.952 174.700 0.009 0.000 1.063 376 T CA 2.299 64.397 62.100 -0.003 0.000 1.140 376 T CB -0.839 68.021 68.868 -0.012 0.000 0.886 376 T HN 1.633 nan 8.240 nan 0.000 0.470 377 H N 0.160 119.240 119.070 0.018 0.000 2.615 377 H HA 0.450 5.013 4.556 0.012 0.000 0.363 377 H C 0.096 175.436 175.328 0.020 0.000 1.148 377 H CA -0.214 55.848 56.048 0.023 0.000 1.401 377 H CB 0.077 29.867 29.762 0.047 0.000 1.461 377 H HN 0.263 nan 8.280 nan 0.000 0.588 378 D N 1.860 122.268 120.400 0.012 0.000 2.688 378 D HA 0.012 4.659 4.640 0.012 0.000 0.228 378 D C 1.428 177.729 176.300 0.002 0.000 1.116 378 D CA -0.084 53.925 54.000 0.015 0.000 1.023 378 D CB -0.935 39.867 40.800 0.004 0.000 1.100 378 D HN 0.616 nan 8.370 nan 0.000 0.487 379 I N 1.581 122.143 120.570 -0.013 0.000 2.264 379 I HA -0.294 3.883 4.170 0.012 0.000 0.248 379 I C 1.704 177.794 176.117 -0.046 0.000 1.111 379 I CA 1.098 62.402 61.300 0.005 0.000 1.382 379 I CB 0.095 38.053 38.000 -0.069 0.000 1.060 379 I HN 0.351 nan 8.210 nan 0.000 0.418 380 H N 0.588 119.699 119.070 0.068 0.000 2.389 380 H HA -0.039 4.525 4.556 0.012 0.000 0.299 380 H C 2.292 177.629 175.328 0.014 0.000 1.081 380 H CA 1.327 57.401 56.048 0.043 0.000 1.345 380 H CB -0.352 29.421 29.762 0.018 0.000 1.393 380 H HN 0.481 nan 8.280 nan 0.000 0.520 381 A N 1.316 124.186 122.820 0.084 0.000 1.902 381 A HA -0.115 4.212 4.320 0.012 0.000 0.217 381 A C 2.675 180.224 177.584 -0.057 0.000 1.181 381 A CA 1.099 53.141 52.037 0.007 0.000 0.623 381 A CB -0.826 18.164 19.000 -0.018 0.000 0.818 381 A HN 0.277 nan 8.150 nan 0.000 0.443 382 L N -0.807 120.338 121.223 -0.130 0.000 2.093 382 L HA -0.127 4.220 4.340 0.012 0.000 0.208 382 L C 2.451 179.178 176.870 -0.238 0.000 1.085 382 L CA 0.960 55.581 54.840 -0.365 0.000 0.755 382 L CB -0.583 41.000 42.059 -0.793 0.000 0.904 382 L HN 0.350 nan 8.230 nan 0.000 0.435 383 I N 0.048 120.662 120.570 0.073 0.000 2.163 383 I HA -0.333 3.844 4.170 0.012 0.000 0.243 383 I C 2.428 178.598 176.117 0.089 0.000 1.085 383 I CA 1.543 62.965 61.300 0.204 0.000 1.347 383 I CB -0.192 37.935 38.000 0.212 0.000 1.044 383 I HN 0.220 nan 8.210 nan 0.000 0.408 384 L N -0.063 121.189 121.223 0.049 0.000 2.109 384 L HA -0.068 4.279 4.340 0.012 0.000 0.207 384 L C 2.689 179.554 176.870 -0.009 0.000 1.086 384 L CA 1.326 56.181 54.840 0.024 0.000 0.760 384 L CB -1.142 40.928 42.059 0.020 0.000 0.910 384 L HN 0.300 nan 8.230 nan 0.000 0.437 385 G N -0.069 108.704 108.800 -0.045 0.000 2.446 385 G HA2 -0.301 3.666 3.960 0.012 0.000 0.217 385 G HA3 -0.301 3.666 3.960 0.012 0.000 0.217 385 G C 1.744 176.608 174.900 -0.061 0.000 1.168 385 G CA 0.757 45.815 45.100 -0.070 0.000 0.771 385 G HN 0.247 nan 8.290 nan 0.000 0.551 386 R N 0.546 121.010 120.500 -0.060 0.000 2.081 386 R HA 0.027 4.375 4.340 0.012 0.000 0.235 386 R C 2.819 179.127 176.300 0.013 0.000 1.131 386 R CA 1.435 57.525 56.100 -0.016 0.000 0.960 386 R CB -0.369 29.963 30.300 0.053 0.000 0.856 386 R HN 0.292 nan 8.270 nan 0.000 0.436 387 A N 0.431 123.265 122.820 0.024 0.000 1.969 387 A HA -0.164 4.164 4.320 0.012 0.000 0.218 387 A C 1.947 179.537 177.584 0.010 0.000 1.169 387 A CA 1.187 53.239 52.037 0.026 0.000 0.635 387 A CB -0.252 18.768 19.000 0.033 0.000 0.810 387 A HN 0.481 nan 8.150 nan 0.000 0.445 388 Q N -1.201 118.598 119.800 -0.001 0.000 2.163 388 Q HA -0.071 4.276 4.340 0.012 0.000 0.198 388 Q C 2.098 178.092 176.000 -0.010 0.000 0.954 388 Q CA 1.701 57.499 55.803 -0.007 0.000 0.851 388 Q CB 0.002 28.731 28.738 -0.015 0.000 0.928 388 Q HN 0.856 nan 8.270 nan 0.000 0.459 389 T N -5.153 109.392 114.554 -0.016 0.000 2.990 389 T HA 0.281 4.638 4.350 0.012 0.000 0.249 389 T C 1.423 176.114 174.700 -0.014 0.000 1.039 389 T CA 0.587 62.675 62.100 -0.020 0.000 1.036 389 T CB 0.794 69.641 68.868 -0.033 0.000 0.994 389 T HN 0.356 nan 8.240 nan 0.000 0.489 390 G N 1.644 110.440 108.800 -0.007 0.000 2.184 390 G HA2 -0.206 3.761 3.960 0.012 0.000 0.264 390 G HA3 -0.206 3.761 3.960 0.012 0.000 0.264 390 G C -0.011 174.885 174.900 -0.006 0.000 0.975 390 G CA 0.352 45.452 45.100 0.001 0.000 0.642 390 G HN 0.681 nan 8.290 nan 0.000 0.536 391 I N 0.860 121.416 120.570 -0.023 0.000 2.378 391 I HA 0.321 4.498 4.170 0.012 0.000 0.291 391 I C 0.464 176.542 176.117 -0.065 0.000 0.992 391 I CA -0.909 60.366 61.300 -0.041 0.000 1.154 391 I CB 1.777 39.746 38.000 -0.052 0.000 1.315 391 I HN 0.047 nan 8.210 nan 0.000 0.448 392 Q N 5.320 125.082 119.800 -0.065 0.000 2.304 392 Q HA 0.339 4.686 4.340 0.012 0.000 0.260 392 Q C -0.272 175.604 176.000 -0.207 0.000 0.965 392 Q CA -0.003 55.747 55.803 -0.087 0.000 0.898 392 Q CB 1.659 30.359 28.738 -0.064 0.000 1.196 392 Q HN 0.851 nan 8.270 nan 0.000 0.402 393 A N 4.514 127.123 122.820 -0.351 0.000 2.609 393 A HA 0.232 4.559 4.320 0.012 0.000 0.286 393 A C 0.450 177.820 177.584 -0.357 0.000 1.138 393 A CA -0.414 51.422 52.037 -0.335 0.000 0.960 393 A CB 0.005 18.834 19.000 -0.285 0.000 1.208 393 A HN 0.723 nan 8.150 nan 0.000 0.541 394 F N 0.262 120.086 119.950 -0.210 0.000 2.146 394 F HA 0.145 4.679 4.527 0.012 0.000 0.298 394 F C 0.951 176.793 175.800 0.070 0.000 1.096 394 F CA 1.291 59.256 58.000 -0.059 0.000 1.275 394 F CB -0.194 38.828 39.000 0.037 0.000 1.008 394 F HN 0.437 nan 8.300 nan 0.000 0.480 395 F N 0.000 120.064 119.950 0.190 0.000 2.286 395 F HA 0.000 4.534 4.527 0.012 0.000 0.279 395 F CA 0.000 58.067 58.000 0.111 0.000 1.383 395 F CB 0.000 39.067 39.000 0.112 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574