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 3aff_1_B DATA FIRST_RESID 7 DATA SEQUENCE RDAQSVLAAI DNLLPEIRDR AQATEDLRRL PDETVKALDD VGFFTLLQPQ DATA SEQUENCE QWGGLQCDPA LFFEATRRLA SVCGSTGWVS SIVGVHNWHL ALFDQRAQEE DATA SEQUENCE VWGEDPSTRI SSSYAPMGAG VVVDGGYLVN GSWNWSSGCD HASWTFVGGP DATA SEQUENCE VIKDGRPVDF GSFLIPRSEY EIKDVWYVVG LRGTGSNTLV VKDVFVPRHR DATA SEQUENCE FLSYKAMNDH TAGGLATNSA PVYKMPWGTM HPTTISAPIV GMAYGAYAAH DATA SEQUENCE VEHXXXXXXX XXXXXXXXXX XXXXXXXAEA ASDIDAAWRQ LIGNVSDEYA DATA SEQUENCE LLAAGKEIPF ELRARARRDQ VRATGRSIAS IDRLFEASGA TALSNEAPIQ DATA SEQUENCE RFWRDAHAGR VHAANDPERA YVIFGNHEFG LPPGDTMV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.305 176.300 0.008 0.000 0.893 7 R CA 0.000 56.106 56.100 0.009 0.000 0.921 7 R CB 0.000 30.307 30.300 0.012 0.000 0.687 8 D N 2.550 122.954 120.400 0.007 0.000 2.652 8 D HA 0.397 5.038 4.640 0.002 0.000 0.285 8 D C 0.568 176.871 176.300 0.004 0.000 1.173 8 D CA -0.084 53.919 54.000 0.006 0.000 0.981 8 D CB 0.824 41.628 40.800 0.007 0.000 1.440 8 D HN 0.398 nan 8.370 nan 0.000 0.485 9 A N -0.058 122.763 122.820 0.001 0.000 1.873 9 A HA -0.275 4.046 4.320 0.002 0.000 0.218 9 A C 1.999 179.583 177.584 0.001 0.000 1.193 9 A CA 2.423 54.458 52.037 -0.002 0.000 0.629 9 A CB -1.046 17.949 19.000 -0.009 0.000 0.826 9 A HN 0.562 nan 8.150 nan 0.000 0.447 10 Q N 0.140 119.942 119.800 0.003 0.000 2.096 10 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 10 Q C 2.460 178.460 176.000 0.001 0.000 0.982 10 Q CA 2.192 57.996 55.803 0.003 0.000 0.850 10 Q CB -0.488 28.253 28.738 0.005 0.000 0.901 10 Q HN 0.843 nan 8.270 nan 0.000 0.422 11 S N -0.751 114.951 115.700 0.003 0.000 2.428 11 S HA -0.066 4.405 4.470 0.002 0.000 0.230 11 S C 1.970 176.573 174.600 0.005 0.000 1.014 11 S CA 0.839 59.042 58.200 0.004 0.000 0.957 11 S CB -0.316 62.888 63.200 0.006 0.000 0.784 11 S HN 0.164 nan 8.310 nan 0.000 0.499 12 V N 1.907 121.826 119.914 0.008 0.000 2.358 12 V HA -0.070 4.051 4.120 0.002 0.000 0.246 12 V C 2.591 178.692 176.094 0.011 0.000 1.047 12 V CA 1.733 64.043 62.300 0.016 0.000 1.035 12 V CB -0.793 31.043 31.823 0.021 0.000 0.658 12 V HN 0.465 nan 8.190 nan 0.000 0.452 13 L N -0.035 121.190 121.223 0.002 0.000 2.042 13 L HA -0.224 4.117 4.340 0.002 0.000 0.210 13 L C 2.712 179.569 176.870 -0.023 0.000 1.076 13 L CA 1.746 56.579 54.840 -0.013 0.000 0.749 13 L CB -0.685 41.364 42.059 -0.017 0.000 0.893 13 L HN 0.389 nan 8.230 nan 0.000 0.432 14 A N -0.267 122.544 122.820 -0.015 0.000 1.877 14 A HA -0.212 4.109 4.320 0.002 0.000 0.216 14 A C 2.501 180.074 177.584 -0.017 0.000 1.186 14 A CA 1.788 53.815 52.037 -0.017 0.000 0.620 14 A CB -0.820 18.174 19.000 -0.010 0.000 0.822 14 A HN 0.438 nan 8.150 nan 0.000 0.443 15 A N -0.250 122.565 122.820 -0.010 0.000 1.940 15 A HA -0.129 4.192 4.320 0.002 0.000 0.219 15 A C 2.131 179.702 177.584 -0.022 0.000 1.176 15 A CA 1.651 53.682 52.037 -0.009 0.000 0.631 15 A CB -0.622 18.380 19.000 0.003 0.000 0.814 15 A HN 0.514 nan 8.150 nan 0.000 0.446 16 I N -0.603 119.948 120.570 -0.031 0.000 2.142 16 I HA -0.251 3.920 4.170 0.002 0.000 0.240 16 I C 2.196 178.272 176.117 -0.068 0.000 1.078 16 I CA 1.689 62.952 61.300 -0.063 0.000 1.343 16 I CB -0.439 37.512 38.000 -0.081 0.000 1.046 16 I HN 0.253 nan 8.210 nan 0.000 0.405 17 D N 0.850 121.214 120.400 -0.060 0.000 2.154 17 D HA -0.290 4.351 4.640 0.002 0.000 0.190 17 D C 1.939 178.215 176.300 -0.041 0.000 1.003 17 D CA 1.421 55.387 54.000 -0.055 0.000 0.849 17 D CB -0.396 40.374 40.800 -0.049 0.000 0.942 17 D HN 0.228 nan 8.370 nan 0.000 0.446 18 N N -0.184 118.497 118.700 -0.031 0.000 2.348 18 N HA -0.164 4.577 4.740 0.002 0.000 0.185 18 N C 1.498 176.994 175.510 -0.023 0.000 1.019 18 N CA 0.482 53.519 53.050 -0.022 0.000 0.880 18 N CB -0.081 38.397 38.487 -0.015 0.000 0.965 18 N HN 0.155 nan 8.380 nan 0.000 0.437 19 L N 0.851 122.053 121.223 -0.035 0.000 2.416 19 L HA 0.174 4.515 4.340 0.002 0.000 0.216 19 L C 2.165 179.012 176.870 -0.039 0.000 1.098 19 L CA 0.347 55.165 54.840 -0.038 0.000 0.840 19 L CB -0.218 41.807 42.059 -0.057 0.000 0.981 19 L HN 0.126 nan 8.230 nan 0.000 0.462 20 L N 0.036 121.234 121.223 -0.041 0.000 2.042 20 L HA -0.185 4.156 4.340 0.002 0.000 0.210 20 L C -0.261 176.603 176.870 -0.010 0.000 1.076 20 L CA 1.381 56.202 54.840 -0.032 0.000 0.749 20 L CB -1.929 40.109 42.059 -0.035 0.000 0.893 20 L HN 0.260 nan 8.230 nan 0.000 0.432 21 P HA -0.148 nan 4.420 nan 0.000 0.216 21 P C 1.234 178.537 177.300 0.004 0.000 1.153 21 P CA 1.168 64.271 63.100 0.004 0.000 0.848 21 P CB 0.063 31.765 31.700 0.003 0.000 0.787 22 E N -0.496 119.703 120.200 -0.002 0.000 2.130 22 E HA -0.165 4.186 4.350 0.002 0.000 0.196 22 E C 1.978 178.576 176.600 -0.003 0.000 0.998 22 E CA 1.110 57.509 56.400 -0.002 0.000 0.806 22 E CB -0.867 28.830 29.700 -0.005 0.000 0.738 22 E HN 0.283 nan 8.360 nan 0.000 0.459 23 I N 0.043 120.607 120.570 -0.010 0.000 2.333 23 I HA -0.160 4.011 4.170 0.002 0.000 0.246 23 I C 2.577 178.694 176.117 -0.001 0.000 1.106 23 I CA 0.605 61.896 61.300 -0.015 0.000 1.411 23 I CB -0.180 37.800 38.000 -0.034 0.000 1.082 23 I HN 0.011 nan 8.210 nan 0.000 0.420 24 R N 1.140 121.649 120.500 0.016 0.000 2.083 24 R HA -0.209 4.132 4.340 0.002 0.000 0.237 24 R C 1.679 177.997 176.300 0.029 0.000 1.137 24 R CA 2.054 58.178 56.100 0.040 0.000 0.951 24 R CB -0.193 30.143 30.300 0.061 0.000 0.851 24 R HN 0.337 nan 8.270 nan 0.000 0.434 25 D N -0.052 120.361 120.400 0.021 0.000 2.264 25 D HA -0.132 4.509 4.640 0.002 0.000 0.208 25 D C 1.469 177.775 176.300 0.010 0.000 0.966 25 D CA 1.063 55.073 54.000 0.017 0.000 0.864 25 D CB -0.021 40.788 40.800 0.015 0.000 0.933 25 D HN 0.494 nan 8.370 nan 0.000 0.499 26 R N 0.318 120.820 120.500 0.004 0.000 2.334 26 R HA 0.469 4.810 4.340 0.002 0.000 0.216 26 R C 1.907 178.202 176.300 -0.009 0.000 0.905 26 R CA 0.376 56.476 56.100 0.000 0.000 1.064 26 R CB -0.060 30.241 30.300 0.001 0.000 1.046 26 R HN -0.082 nan 8.270 nan 0.000 0.508 27 A N 1.920 124.730 122.820 -0.016 0.000 1.915 27 A HA -0.358 3.963 4.320 0.002 0.000 0.220 27 A C 2.240 179.798 177.584 -0.044 0.000 1.198 27 A CA 2.153 54.163 52.037 -0.044 0.000 0.647 27 A CB -0.557 18.403 19.000 -0.068 0.000 0.825 27 A HN 0.444 nan 8.150 nan 0.000 0.456 28 Q N -0.761 119.024 119.800 -0.026 0.000 2.123 28 Q HA 0.103 4.444 4.340 0.002 0.000 0.199 28 Q C 2.053 178.047 176.000 -0.009 0.000 0.966 28 Q CA 1.875 57.666 55.803 -0.019 0.000 0.845 28 Q CB -0.542 28.191 28.738 -0.007 0.000 0.907 28 Q HN 0.576 nan 8.270 nan 0.000 0.439 29 A N -0.329 122.490 122.820 -0.002 0.000 1.865 29 A HA -0.231 4.090 4.320 0.002 0.000 0.217 29 A C 2.312 179.901 177.584 0.008 0.000 1.191 29 A CA 2.165 54.206 52.037 0.006 0.000 0.623 29 A CB -1.375 17.630 19.000 0.009 0.000 0.826 29 A HN 0.505 nan 8.150 nan 0.000 0.444 30 T N -0.231 114.325 114.554 0.004 0.000 2.624 30 T HA -0.240 4.111 4.350 0.002 0.000 0.268 30 T C 1.809 176.513 174.700 0.007 0.000 1.041 30 T CA 1.771 63.875 62.100 0.008 0.000 1.159 30 T CB -0.423 68.442 68.868 -0.004 0.000 0.863 30 T HN 0.607 nan 8.240 nan 0.000 0.434 31 E N 0.362 120.555 120.200 -0.012 0.000 2.114 31 E HA -0.213 4.138 4.350 0.002 0.000 0.199 31 E C 2.006 178.605 176.600 -0.001 0.000 1.008 31 E CA 1.487 57.877 56.400 -0.016 0.000 0.810 31 E CB -0.120 29.559 29.700 -0.034 0.000 0.739 31 E HN 0.479 nan 8.360 nan 0.000 0.456 32 D N 0.313 120.716 120.400 0.005 0.000 2.149 32 D HA -0.095 4.547 4.640 0.002 0.000 0.201 32 D C 2.061 178.375 176.300 0.024 0.000 0.972 32 D CA 0.325 54.334 54.000 0.015 0.000 0.835 32 D CB -0.217 40.592 40.800 0.015 0.000 0.966 32 D HN 0.175 nan 8.370 nan 0.000 0.476 33 L N 0.332 121.571 121.223 0.026 0.000 2.079 33 L HA -0.127 4.214 4.340 0.002 0.000 0.210 33 L C 0.496 177.386 176.870 0.033 0.000 1.081 33 L CA 1.199 56.059 54.840 0.034 0.000 0.752 33 L CB -0.012 42.072 42.059 0.042 0.000 0.896 33 L HN 0.095 nan 8.230 nan 0.000 0.433 34 R N 0.002 120.525 120.500 0.037 0.000 3.776 34 R HA -0.189 4.152 4.340 0.002 0.000 0.312 34 R C -0.298 176.048 176.300 0.077 0.000 1.181 34 R CA 0.833 56.970 56.100 0.062 0.000 0.836 34 R CB -1.945 28.358 30.300 0.005 0.000 1.324 34 R HN 0.586 nan 8.270 nan 0.000 0.501 35 R N -1.315 119.226 120.500 0.070 0.000 2.765 35 R HA 0.379 4.720 4.340 0.002 0.000 0.277 35 R C -1.085 175.298 176.300 0.138 0.000 1.028 35 R CA -1.248 54.907 56.100 0.092 0.000 0.860 35 R CB 0.723 31.064 30.300 0.068 0.000 1.270 35 R HN -0.028 nan 8.270 nan 0.000 0.484 36 L N 1.635 122.976 121.223 0.197 0.000 2.453 36 L HA 0.307 4.648 4.340 0.002 0.000 0.272 36 L C -1.887 175.067 176.870 0.140 0.000 1.182 36 L CA -1.884 53.014 54.840 0.096 0.000 0.858 36 L CB 0.318 42.341 42.059 -0.061 0.000 1.120 36 L HN 0.408 nan 8.230 nan 0.000 0.474 37 P HA -0.023 nan 4.420 nan 0.000 0.264 37 P C 0.015 177.355 177.300 0.066 0.000 1.183 37 P CA -0.062 63.083 63.100 0.076 0.000 0.763 37 P CB 0.518 32.240 31.700 0.037 0.000 0.807 38 D N 1.834 122.312 120.400 0.130 0.000 2.190 38 D HA -0.210 4.431 4.640 0.002 0.000 0.200 38 D C 1.546 177.878 176.300 0.052 0.000 0.992 38 D CA 1.380 55.453 54.000 0.122 0.000 0.854 38 D CB -0.122 40.751 40.800 0.122 0.000 0.936 38 D HN 0.605 nan 8.370 nan 0.000 0.462 39 E N -0.153 120.071 120.200 0.040 0.000 2.072 39 E HA -0.125 4.226 4.350 0.002 0.000 0.191 39 E C 1.667 178.277 176.600 0.016 0.000 0.985 39 E CA 1.167 57.585 56.400 0.029 0.000 0.801 39 E CB 0.197 29.912 29.700 0.025 0.000 0.750 39 E HN 0.146 nan 8.360 nan 0.000 0.452 40 T N 0.551 115.103 114.554 -0.004 0.000 2.652 40 T HA -0.149 4.202 4.350 0.002 0.000 0.267 40 T C 1.964 176.660 174.700 -0.007 0.000 1.039 40 T CA 1.478 63.563 62.100 -0.024 0.000 1.153 40 T CB -0.312 68.529 68.868 -0.045 0.000 0.863 40 T HN 0.023 nan 8.240 nan 0.000 0.428 41 V N 1.762 121.660 119.914 -0.026 0.000 2.287 41 V HA -0.194 3.927 4.120 0.002 0.000 0.248 41 V C 2.568 178.750 176.094 0.146 0.000 1.053 41 V CA 1.679 64.006 62.300 0.044 0.000 1.027 41 V CB -0.591 31.130 31.823 -0.171 0.000 0.646 41 V HN 0.445 nan 8.190 nan 0.000 0.447 42 K N 0.234 120.686 120.400 0.087 0.000 2.032 42 K HA -0.217 4.104 4.320 0.002 0.000 0.209 42 K C 2.229 178.890 176.600 0.101 0.000 1.048 42 K CA 1.735 58.081 56.287 0.098 0.000 0.927 42 K CB -0.349 32.193 32.500 0.069 0.000 0.712 42 K HN 0.425 nan 8.250 nan 0.000 0.441 43 A N 1.482 124.341 122.820 0.065 0.000 1.883 43 A HA -0.154 4.168 4.320 0.002 0.000 0.217 43 A C 2.198 179.814 177.584 0.053 0.000 1.186 43 A CA 1.462 53.525 52.037 0.043 0.000 0.624 43 A CB -0.663 18.342 19.000 0.008 0.000 0.822 43 A HN 0.331 nan 8.150 nan 0.000 0.444 44 L N -0.757 120.499 121.223 0.054 0.000 2.083 44 L HA -0.205 4.136 4.340 0.002 0.000 0.209 44 L C 2.387 179.352 176.870 0.158 0.000 1.083 44 L CA 1.739 56.582 54.840 0.004 0.000 0.752 44 L CB -0.565 41.389 42.059 -0.177 0.000 0.899 44 L HN 0.444 nan 8.230 nan 0.000 0.433 45 D N -0.016 120.592 120.400 0.345 0.000 2.084 45 D HA -0.212 4.430 4.640 0.002 0.000 0.194 45 D C 1.764 178.188 176.300 0.206 0.000 0.990 45 D CA 1.308 55.546 54.000 0.397 0.000 0.826 45 D CB 0.062 41.071 40.800 0.348 0.000 0.971 45 D HN 0.166 nan 8.370 nan 0.000 0.453 46 D N -0.375 120.109 120.400 0.141 0.000 2.158 46 D HA -0.125 4.516 4.640 0.002 0.000 0.197 46 D C 1.971 178.317 176.300 0.076 0.000 0.995 46 D CA 0.527 54.582 54.000 0.092 0.000 0.846 46 D CB -0.256 40.585 40.800 0.068 0.000 0.941 46 D HN 0.143 nan 8.370 nan 0.000 0.456 47 V N -0.497 119.461 119.914 0.074 0.000 3.380 47 V HA 0.068 4.189 4.120 0.002 0.000 0.268 47 V C 1.662 177.793 176.094 0.062 0.000 1.168 47 V CA 1.185 63.517 62.300 0.053 0.000 1.156 47 V CB -0.046 31.796 31.823 0.032 0.000 0.785 47 V HN 0.466 nan 8.190 nan 0.000 0.487 48 G N -0.636 108.216 108.800 0.087 0.000 2.141 48 G HA2 -0.369 3.593 3.960 0.002 0.000 0.242 48 G HA3 -0.369 3.593 3.960 0.002 0.000 0.242 48 G C 0.637 175.568 174.900 0.052 0.000 0.982 48 G CA 0.395 45.538 45.100 0.073 0.000 0.662 48 G HN 0.474 nan 8.290 nan 0.000 0.527 49 F N 0.988 120.875 119.950 -0.105 0.000 2.095 49 F HA 0.124 4.652 4.527 0.002 0.000 0.298 49 F C 2.184 177.867 175.800 -0.195 0.000 1.104 49 F CA 2.225 60.085 58.000 -0.233 0.000 1.232 49 F CB -0.313 38.405 39.000 -0.471 0.000 0.987 49 F HN 0.116 nan 8.300 nan 0.000 0.475 50 F N 0.080 120.019 119.950 -0.018 0.000 2.451 50 F HA -0.093 4.435 4.527 0.002 0.000 0.299 50 F C 2.518 178.238 175.800 -0.133 0.000 1.101 50 F CA 1.413 59.353 58.000 -0.099 0.000 1.436 50 F CB -1.517 37.546 39.000 0.105 0.000 1.074 50 F HN -0.084 nan 8.300 nan 0.000 0.553 51 T N 0.158 114.717 114.554 0.008 0.000 3.055 51 T HA -0.001 4.350 4.350 0.002 0.000 0.265 51 T C 2.153 176.816 174.700 -0.062 0.000 1.111 51 T CA 0.483 62.566 62.100 -0.028 0.000 1.118 51 T CB -0.230 68.637 68.868 -0.002 0.000 0.909 51 T HN 0.151 nan 8.240 nan 0.000 0.501 52 L N 0.257 121.412 121.223 -0.113 0.000 2.012 52 L HA -0.028 4.314 4.340 0.002 0.000 0.210 52 L C 1.905 178.723 176.870 -0.086 0.000 1.073 52 L CA 1.397 56.188 54.840 -0.081 0.000 0.748 52 L CB -0.299 41.738 42.059 -0.035 0.000 0.891 52 L HN 0.258 nan 8.230 nan 0.000 0.431 53 L N -1.262 119.875 121.223 -0.143 0.000 2.640 53 L HA 0.143 4.484 4.340 0.002 0.000 0.230 53 L C 0.892 177.861 176.870 0.166 0.000 1.123 53 L CA -0.278 54.515 54.840 -0.078 0.000 0.900 53 L CB 0.150 42.036 42.059 -0.288 0.000 1.146 53 L HN 0.254 nan 8.230 nan 0.000 0.484 54 Q N 1.986 121.828 119.800 0.070 0.000 2.352 54 Q HA 0.183 4.524 4.340 0.002 0.000 0.260 54 Q C -2.241 173.836 176.000 0.129 0.000 0.976 54 Q CA -1.693 54.121 55.803 0.019 0.000 0.881 54 Q CB 1.130 29.728 28.738 -0.234 0.000 1.235 54 Q HN -0.062 nan 8.270 nan 0.000 0.419 55 P HA -0.081 nan 4.420 nan 0.000 0.269 55 P C -0.140 177.204 177.300 0.074 0.000 1.215 55 P CA 0.037 63.259 63.100 0.203 0.000 0.780 55 P CB 0.585 32.358 31.700 0.122 0.000 0.898 56 Q N 2.079 121.909 119.800 0.050 0.000 2.152 56 Q HA -0.297 4.044 4.340 0.002 0.000 0.206 56 Q C 1.811 177.732 176.000 -0.132 0.000 0.985 56 Q CA 2.069 57.857 55.803 -0.025 0.000 0.863 56 Q CB -0.086 28.647 28.738 -0.009 0.000 0.904 56 Q HN 0.561 nan 8.270 nan 0.000 0.422 57 Q N -1.637 117.999 119.800 -0.274 0.000 2.364 57 Q HA -0.166 4.175 4.340 0.002 0.000 0.209 57 Q C 0.651 176.268 176.000 -0.638 0.000 0.977 57 Q CA 1.457 56.947 55.803 -0.522 0.000 0.885 57 Q CB -0.401 27.894 28.738 -0.739 0.000 0.941 57 Q HN 0.472 nan 8.270 nan 0.000 0.464 58 W N 0.031 121.271 121.300 -0.101 0.000 3.239 58 W HA 0.486 5.147 4.660 0.002 0.000 0.368 58 W C 0.801 177.212 176.519 -0.181 0.000 1.154 58 W CA -0.167 57.078 57.345 -0.166 0.000 1.860 58 W CB 0.815 30.055 29.460 -0.367 0.000 1.094 58 W HN 0.304 nan 8.180 nan 0.000 0.643 59 G N 0.405 109.202 108.800 -0.005 0.000 2.141 59 G HA2 -0.181 3.781 3.960 0.002 0.000 0.242 59 G HA3 -0.181 3.781 3.960 0.002 0.000 0.242 59 G C 0.467 175.354 174.900 -0.022 0.000 0.982 59 G CA -0.338 44.755 45.100 -0.012 0.000 0.662 59 G HN 0.509 nan 8.290 nan 0.000 0.527 60 G N -1.194 107.590 108.800 -0.027 0.000 2.522 60 G HA2 0.630 4.591 3.960 0.002 0.000 0.304 60 G HA3 0.630 4.591 3.960 0.002 0.000 0.304 60 G C 0.863 175.765 174.900 0.003 0.000 1.210 60 G CA -0.644 44.440 45.100 -0.028 0.000 0.960 60 G HN 0.528 nan 8.290 nan 0.000 0.497 61 L N -0.041 121.185 121.223 0.005 0.000 2.640 61 L HA 0.136 4.478 4.340 0.002 0.000 0.230 61 L C 1.249 178.129 176.870 0.016 0.000 1.123 61 L CA 0.104 54.949 54.840 0.007 0.000 0.900 61 L CB -0.125 41.930 42.059 -0.008 0.000 1.146 61 L HN 0.826 nan 8.230 nan 0.000 0.484 62 Q N 0.201 120.033 119.800 0.053 0.000 2.388 62 Q HA -0.254 4.087 4.340 0.002 0.000 0.346 62 Q C 0.267 176.217 176.000 -0.083 0.000 1.319 62 Q CA 0.580 56.402 55.803 0.032 0.000 1.023 62 Q CB -2.779 26.042 28.738 0.138 0.000 1.247 62 Q HN 0.606 nan 8.270 nan 0.000 0.411 63 C N -1.144 118.093 119.300 -0.106 0.000 2.563 63 C HA 0.475 4.936 4.460 0.002 0.000 0.358 63 C C 0.915 175.739 174.990 -0.277 0.000 1.336 63 C CA -0.524 58.417 59.018 -0.129 0.000 2.454 63 C CB 1.175 28.860 27.740 -0.092 0.000 2.448 63 C HN 0.587 nan 8.230 nan 0.000 0.670 64 D N 2.681 122.898 120.400 -0.306 0.000 2.520 64 D HA 0.072 4.713 4.640 0.002 0.000 0.243 64 D C -0.939 175.056 176.300 -0.508 0.000 1.160 64 D CA -1.366 52.257 54.000 -0.628 0.000 0.877 64 D CB 0.851 41.482 40.800 -0.282 0.000 1.150 64 D HN 0.473 nan 8.370 nan 0.000 0.494 65 P HA -0.125 nan 4.420 nan 0.000 0.220 65 P C 1.023 178.193 177.300 -0.217 0.000 1.148 65 P CA 1.028 63.856 63.100 -0.454 0.000 0.803 65 P CB 0.066 31.505 31.700 -0.436 0.000 0.782 66 A N -0.182 122.572 122.820 -0.110 0.000 1.940 66 A HA -0.159 4.162 4.320 0.002 0.000 0.219 66 A C 2.103 179.750 177.584 0.105 0.000 1.176 66 A CA 1.433 53.508 52.037 0.063 0.000 0.631 66 A CB -1.411 17.605 19.000 0.027 0.000 0.814 66 A HN 0.078 nan 8.150 nan 0.000 0.446 67 L N -1.943 119.287 121.223 0.012 0.000 2.072 67 L HA -0.025 4.317 4.340 0.002 0.000 0.205 67 L C 2.226 179.107 176.870 0.018 0.000 1.079 67 L CA 1.567 56.421 54.840 0.024 0.000 0.752 67 L CB -1.438 40.613 42.059 -0.014 0.000 0.906 67 L HN 0.529 nan 8.230 nan 0.000 0.436 68 F N -0.330 119.494 119.950 -0.210 0.000 2.102 68 F HA -0.268 4.260 4.527 0.002 0.000 0.298 68 F C 2.258 177.986 175.800 -0.120 0.000 1.105 68 F CA 1.456 59.293 58.000 -0.272 0.000 1.239 68 F CB -0.358 38.315 39.000 -0.546 0.000 0.991 68 F HN 0.003 nan 8.300 nan 0.000 0.474 69 F N 0.931 120.937 119.950 0.093 0.000 2.234 69 F HA -0.081 4.448 4.527 0.002 0.000 0.299 69 F C 2.446 178.338 175.800 0.155 0.000 1.087 69 F CA 1.395 59.446 58.000 0.085 0.000 1.340 69 F CB -1.232 37.869 39.000 0.168 0.000 1.031 69 F HN 0.085 nan 8.300 nan 0.000 0.500 70 E N 0.870 121.273 120.200 0.338 0.000 2.077 70 E HA -0.184 4.167 4.350 0.002 0.000 0.193 70 E C 2.221 178.771 176.600 -0.083 0.000 0.989 70 E CA 1.510 57.996 56.400 0.143 0.000 0.800 70 E CB -0.511 29.285 29.700 0.160 0.000 0.746 70 E HN 0.202 nan 8.360 nan 0.000 0.452 71 A N -0.027 122.734 122.820 -0.098 0.000 1.908 71 A HA -0.226 4.095 4.320 0.002 0.000 0.218 71 A C 2.520 179.989 177.584 -0.193 0.000 1.181 71 A CA 2.864 54.819 52.037 -0.135 0.000 0.627 71 A CB -1.525 17.437 19.000 -0.065 0.000 0.818 71 A HN 0.552 nan 8.150 nan 0.000 0.445 72 T N -2.502 111.930 114.554 -0.203 0.000 2.867 72 T HA -0.142 4.209 4.350 0.002 0.000 0.268 72 T C 1.990 176.621 174.700 -0.115 0.000 1.057 72 T CA 1.264 63.268 62.100 -0.160 0.000 1.136 72 T CB -0.346 68.478 68.868 -0.073 0.000 0.874 72 T HN 0.498 nan 8.240 nan 0.000 0.466 73 R N 1.163 121.568 120.500 -0.158 0.000 2.073 73 R HA -0.047 4.295 4.340 0.002 0.000 0.234 73 R C 2.806 178.918 176.300 -0.314 0.000 1.134 73 R CA 1.257 57.164 56.100 -0.321 0.000 0.952 73 R CB -0.172 29.628 30.300 -0.835 0.000 0.850 73 R HN 0.448 nan 8.270 nan 0.000 0.433 74 R N 0.257 120.571 120.500 -0.309 0.000 2.083 74 R HA -0.146 4.195 4.340 0.002 0.000 0.237 74 R C 2.472 178.680 176.300 -0.153 0.000 1.137 74 R CA 1.652 57.608 56.100 -0.241 0.000 0.951 74 R CB -0.528 29.646 30.300 -0.210 0.000 0.851 74 R HN 0.259 nan 8.270 nan 0.000 0.434 75 L N 0.339 121.466 121.223 -0.160 0.000 2.056 75 L HA -0.127 4.214 4.340 0.002 0.000 0.207 75 L C 2.751 179.602 176.870 -0.032 0.000 1.078 75 L CA 1.244 56.005 54.840 -0.130 0.000 0.749 75 L CB -0.589 41.334 42.059 -0.228 0.000 0.901 75 L HN 0.244 nan 8.230 nan 0.000 0.433 76 A N -0.002 122.818 122.820 -0.000 0.000 1.972 76 A HA -0.215 4.106 4.320 0.002 0.000 0.219 76 A C 2.476 180.202 177.584 0.237 0.000 1.169 76 A CA 1.804 53.910 52.037 0.114 0.000 0.635 76 A CB -0.717 18.359 19.000 0.126 0.000 0.810 76 A HN 0.519 nan 8.150 nan 0.000 0.446 77 S N -1.343 114.435 115.700 0.130 0.000 2.507 77 S HA 0.005 4.476 4.470 0.002 0.000 0.235 77 S C 1.323 176.075 174.600 0.253 0.000 0.988 77 S CA 1.372 59.652 58.200 0.134 0.000 0.944 77 S CB -0.022 63.167 63.200 -0.019 0.000 0.762 77 S HN 0.252 nan 8.310 nan 0.000 0.526 78 V N -0.817 119.267 119.914 0.284 0.000 3.371 78 V HA 0.377 4.498 4.120 0.002 0.000 0.246 78 V C 0.396 176.629 176.094 0.232 0.000 1.303 78 V CA 0.503 62.969 62.300 0.276 0.000 1.156 78 V CB 0.995 32.876 31.823 0.096 0.000 0.929 78 V HN 0.673 nan 8.190 nan 0.000 0.459 79 C N -0.034 119.328 119.300 0.104 0.000 2.887 79 C HA 0.568 5.029 4.460 0.002 0.000 0.379 79 C C 1.757 176.721 174.990 -0.043 0.000 1.064 79 C CA -0.335 58.636 59.018 -0.079 0.000 1.282 79 C CB 0.545 28.253 27.740 -0.054 0.000 1.749 79 C HN 0.593 nan 8.230 nan 0.000 0.489 80 G N 3.010 111.722 108.800 -0.147 0.000 2.476 80 G HA2 -0.175 3.786 3.960 0.002 0.000 0.218 80 G HA3 -0.175 3.786 3.960 0.002 0.000 0.218 80 G C 1.691 176.627 174.900 0.061 0.000 1.164 80 G CA 1.573 46.670 45.100 -0.005 0.000 0.768 80 G HN 0.769 nan 8.290 nan 0.000 0.560 81 S N -0.066 115.632 115.700 -0.003 0.000 2.382 81 S HA -0.104 4.367 4.470 0.002 0.000 0.228 81 S C 2.520 177.192 174.600 0.119 0.000 1.027 81 S CA 1.702 59.934 58.200 0.055 0.000 0.991 81 S CB -0.354 62.851 63.200 0.008 0.000 0.823 81 S HN 0.458 nan 8.310 nan 0.000 0.469 82 T N 1.088 115.673 114.554 0.052 0.000 2.812 82 T HA 0.011 4.362 4.350 0.002 0.000 0.264 82 T C 2.027 176.734 174.700 0.011 0.000 1.042 82 T CA 1.202 63.312 62.100 0.016 0.000 1.140 82 T CB -0.618 68.226 68.868 -0.040 0.000 0.870 82 T HN 0.527 nan 8.240 nan 0.000 0.445 83 G N 0.158 108.982 108.800 0.039 0.000 2.422 83 G HA2 -0.176 3.785 3.960 0.002 0.000 0.218 83 G HA3 -0.176 3.785 3.960 0.002 0.000 0.218 83 G C 1.449 176.433 174.900 0.141 0.000 1.140 83 G CA 0.204 45.320 45.100 0.027 0.000 0.775 83 G HN 0.509 nan 8.290 nan 0.000 0.545 84 W N 1.041 122.364 121.300 0.038 0.000 2.354 84 W HA -0.132 4.529 4.660 0.002 0.000 0.315 84 W C 2.134 178.720 176.519 0.112 0.000 1.206 84 W CA 1.574 58.973 57.345 0.090 0.000 1.290 84 W CB -0.473 29.048 29.460 0.103 0.000 1.152 84 W HN 0.106 nan 8.180 nan 0.000 0.489 85 V N 1.084 121.203 119.914 0.343 0.000 2.343 85 V HA -0.309 3.812 4.120 0.002 0.000 0.247 85 V C 2.505 178.725 176.094 0.211 0.000 1.051 85 V CA 2.284 64.735 62.300 0.251 0.000 1.036 85 V CB -1.106 30.851 31.823 0.223 0.000 0.654 85 V HN 0.118 nan 8.190 nan 0.000 0.451 86 S N -0.580 115.206 115.700 0.143 0.000 2.355 86 S HA -0.201 4.270 4.470 0.002 0.000 0.222 86 S C 2.231 177.089 174.600 0.431 0.000 1.031 86 S CA 1.665 59.957 58.200 0.153 0.000 0.993 86 S CB -0.394 62.517 63.200 -0.482 0.000 0.859 86 S HN 0.569 nan 8.310 nan 0.000 0.453 87 S N 1.228 117.075 115.700 0.246 0.000 2.359 87 S HA -0.075 4.396 4.470 0.002 0.000 0.224 87 S C 1.787 176.571 174.600 0.307 0.000 1.035 87 S CA 1.193 59.589 58.200 0.327 0.000 1.018 87 S CB -0.466 62.825 63.200 0.152 0.000 0.876 87 S HN 0.438 nan 8.310 nan 0.000 0.448 88 I N 0.619 121.228 120.570 0.065 0.000 2.202 88 I HA -0.104 4.067 4.170 0.002 0.000 0.242 88 I C 2.195 178.102 176.117 -0.349 0.000 1.091 88 I CA 0.973 62.213 61.300 -0.100 0.000 1.368 88 I CB -0.296 37.637 38.000 -0.111 0.000 1.058 88 I HN 0.200 nan 8.210 nan 0.000 0.410 89 V N 0.749 120.670 119.914 0.012 0.000 2.591 89 V HA -0.094 4.027 4.120 0.002 0.000 0.249 89 V C 2.525 178.809 176.094 0.316 0.000 1.053 89 V CA 1.831 64.198 62.300 0.112 0.000 1.068 89 V CB -1.090 30.916 31.823 0.305 0.000 0.689 89 V HN 0.543 nan 8.190 nan 0.000 0.462 90 G N -0.578 108.545 108.800 0.538 0.000 2.422 90 G HA2 -0.210 3.752 3.960 0.002 0.000 0.218 90 G HA3 -0.210 3.752 3.960 0.002 0.000 0.218 90 G C 1.711 176.663 174.900 0.087 0.000 1.146 90 G CA 1.117 46.477 45.100 0.434 0.000 0.769 90 G HN 0.368 nan 8.290 nan 0.000 0.547 91 V N 0.364 120.297 119.914 0.031 0.000 2.970 91 V HA -0.062 4.059 4.120 0.002 0.000 0.260 91 V C 2.307 178.643 176.094 0.404 0.000 1.100 91 V CA 1.584 63.850 62.300 -0.057 0.000 1.122 91 V CB -0.679 31.136 31.823 -0.015 0.000 0.721 91 V HN 0.630 nan 8.190 nan 0.000 0.483 92 H N -0.186 119.165 119.070 0.468 0.000 2.489 92 H HA -0.089 4.468 4.556 0.002 0.000 0.293 92 H C 2.019 177.693 175.328 0.576 0.000 1.066 92 H CA 1.151 57.589 56.048 0.651 0.000 1.305 92 H CB 0.156 30.252 29.762 0.556 0.000 1.386 92 H HN 0.431 nan 8.280 nan 0.000 0.551 93 N N 0.212 119.258 118.700 0.577 0.000 2.244 93 N HA -0.152 4.589 4.740 0.002 0.000 0.183 93 N C 1.495 177.346 175.510 0.568 0.000 1.016 93 N CA 0.730 54.140 53.050 0.601 0.000 0.866 93 N CB -0.393 38.337 38.487 0.405 0.000 0.980 93 N HN 0.519 nan 8.380 nan 0.000 0.430 94 W N 1.319 122.803 121.300 0.306 0.000 2.379 94 W HA -0.118 4.543 4.660 0.002 0.000 0.307 94 W C 2.431 179.216 176.519 0.443 0.000 1.200 94 W CA 1.593 59.159 57.345 0.369 0.000 1.297 94 W CB -0.594 28.953 29.460 0.145 0.000 1.140 94 W HN 0.255 nan 8.180 nan 0.000 0.507 95 H N -0.607 118.746 119.070 0.472 0.000 2.357 95 H HA -0.191 4.366 4.556 0.002 0.000 0.301 95 H C 2.150 177.568 175.328 0.151 0.000 1.082 95 H CA 1.421 57.611 56.048 0.236 0.000 1.342 95 H CB -0.114 29.941 29.762 0.489 0.000 1.389 95 H HN 0.203 nan 8.280 nan 0.000 0.511 96 L N 1.098 122.499 121.223 0.297 0.000 2.131 96 L HA -0.058 4.284 4.340 0.002 0.000 0.210 96 L C 2.477 179.359 176.870 0.019 0.000 1.092 96 L CA 1.563 56.399 54.840 -0.008 0.000 0.759 96 L CB -0.766 41.067 42.059 -0.376 0.000 0.903 96 L HN 0.345 nan 8.230 nan 0.000 0.435 97 A N -0.998 121.854 122.820 0.053 0.000 2.131 97 A HA -0.135 4.186 4.320 0.002 0.000 0.220 97 A C 2.104 179.572 177.584 -0.193 0.000 1.158 97 A CA 1.751 53.702 52.037 -0.144 0.000 0.665 97 A CB -0.689 17.895 19.000 -0.693 0.000 0.795 97 A HN 0.533 nan 8.150 nan 0.000 0.460 98 L N -2.557 118.596 121.223 -0.116 0.000 2.463 98 L HA 0.223 4.564 4.340 0.002 0.000 0.219 98 L C 0.464 177.287 176.870 -0.079 0.000 1.088 98 L CA -0.458 54.300 54.840 -0.137 0.000 0.849 98 L CB -0.197 41.731 42.059 -0.217 0.000 1.012 98 L HN 0.258 nan 8.230 nan 0.000 0.468 99 F N 0.928 120.759 119.950 -0.199 0.000 2.539 99 F HA -0.038 4.490 4.527 0.002 0.000 0.340 99 F C 1.002 176.743 175.800 -0.099 0.000 1.185 99 F CA -0.609 57.288 58.000 -0.172 0.000 1.333 99 F CB 0.220 39.102 39.000 -0.195 0.000 1.152 99 F HN -0.037 nan 8.300 nan 0.000 0.602 100 D N 1.295 121.760 120.400 0.110 0.000 2.506 100 D HA -0.094 4.547 4.640 0.002 0.000 0.234 100 D C 1.044 177.406 176.300 0.103 0.000 1.143 100 D CA 0.218 54.270 54.000 0.087 0.000 0.871 100 D CB 0.492 41.358 40.800 0.110 0.000 1.190 100 D HN 0.450 nan 8.370 nan 0.000 0.459 101 Q N 2.638 122.491 119.800 0.089 0.000 2.133 101 Q HA -0.267 4.074 4.340 0.002 0.000 0.208 101 Q C 1.894 177.962 176.000 0.114 0.000 0.991 101 Q CA 1.973 57.854 55.803 0.130 0.000 0.867 101 Q CB -0.056 28.740 28.738 0.097 0.000 0.911 101 Q HN 0.530 nan 8.270 nan 0.000 0.417 102 R N -0.869 119.656 120.500 0.042 0.000 2.081 102 R HA -0.132 4.209 4.340 0.002 0.000 0.235 102 R C 2.069 178.379 176.300 0.017 0.000 1.131 102 R CA 1.444 57.531 56.100 -0.021 0.000 0.960 102 R CB -0.506 29.646 30.300 -0.247 0.000 0.856 102 R HN 0.331 nan 8.270 nan 0.000 0.436 103 A N 0.823 123.701 122.820 0.097 0.000 1.908 103 A HA -0.244 4.077 4.320 0.002 0.000 0.218 103 A C 2.082 179.438 177.584 -0.380 0.000 1.181 103 A CA 1.689 53.680 52.037 -0.077 0.000 0.627 103 A CB -0.556 18.441 19.000 -0.004 0.000 0.818 103 A HN 0.548 nan 8.150 nan 0.000 0.445 104 Q N -1.125 118.513 119.800 -0.270 0.000 2.084 104 Q HA -0.234 4.108 4.340 0.002 0.000 0.202 104 Q C 2.116 177.743 176.000 -0.623 0.000 0.978 104 Q CA 1.621 57.129 55.803 -0.491 0.000 0.844 104 Q CB -0.204 28.522 28.738 -0.021 0.000 0.898 104 Q HN 0.763 nan 8.270 nan 0.000 0.426 105 E N 1.444 121.541 120.200 -0.173 0.000 2.085 105 E HA -0.224 4.127 4.350 0.002 0.000 0.194 105 E C 1.512 178.008 176.600 -0.172 0.000 0.994 105 E CA 1.593 57.969 56.400 -0.040 0.000 0.801 105 E CB 0.040 29.834 29.700 0.157 0.000 0.743 105 E HN 0.353 nan 8.360 nan 0.000 0.453 106 E N -0.753 119.316 120.200 -0.217 0.000 2.153 106 E HA -0.135 4.216 4.350 0.002 0.000 0.194 106 E C 2.045 178.436 176.600 -0.348 0.000 0.988 106 E CA 1.276 57.573 56.400 -0.172 0.000 0.811 106 E CB 0.125 29.776 29.700 -0.081 0.000 0.746 106 E HN 0.165 nan 8.360 nan 0.000 0.466 107 V N -0.333 119.076 119.914 -0.841 0.000 2.331 107 V HA -0.135 3.986 4.120 0.002 0.000 0.242 107 V C 1.384 177.135 176.094 -0.572 0.000 1.034 107 V CA 1.148 62.790 62.300 -1.097 0.000 1.027 107 V CB -0.219 30.516 31.823 -1.812 0.000 0.667 107 V HN 0.419 nan 8.190 nan 0.000 0.457 108 W N 0.365 121.287 121.300 -0.630 0.000 3.127 108 W HA 0.413 5.074 4.660 0.002 0.000 0.344 108 W C 2.128 178.464 176.519 -0.306 0.000 1.151 108 W CA 0.163 57.158 57.345 -0.583 0.000 1.765 108 W CB -0.796 28.006 29.460 -1.096 0.000 1.085 108 W HN 0.328 nan 8.180 nan 0.000 0.596 109 G N 0.574 109.363 108.800 -0.019 0.000 2.448 109 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 109 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 109 G C 1.371 176.387 174.900 0.193 0.000 1.135 109 G CA 0.845 46.071 45.100 0.210 0.000 0.784 109 G HN 0.262 nan 8.290 nan 0.000 0.543 110 E N -0.779 119.499 120.200 0.131 0.000 2.152 110 E HA 0.052 4.403 4.350 0.002 0.000 0.195 110 E C -0.175 176.496 176.600 0.118 0.000 0.934 110 E CA 0.181 56.651 56.400 0.117 0.000 0.869 110 E CB 0.447 30.203 29.700 0.093 0.000 0.842 110 E HN 0.178 nan 8.360 nan 0.000 0.472 111 D N 0.444 120.918 120.400 0.122 0.000 2.469 111 D HA 0.109 4.750 4.640 0.002 0.000 0.251 111 D C -2.133 174.261 176.300 0.157 0.000 1.173 111 D CA -2.404 51.669 54.000 0.121 0.000 0.882 111 D CB 1.601 42.464 40.800 0.104 0.000 1.129 111 D HN -0.154 nan 8.370 nan 0.000 0.549 112 P HA -0.021 nan 4.420 nan 0.000 0.245 112 P C 0.763 178.000 177.300 -0.104 0.000 1.212 112 P CA 0.332 63.423 63.100 -0.016 0.000 0.774 112 P CB 0.142 31.841 31.700 -0.002 0.000 0.999 113 S N -2.356 113.372 115.700 0.047 0.000 2.556 113 S HA 0.072 4.543 4.470 0.002 0.000 0.216 113 S C 0.720 175.383 174.600 0.106 0.000 0.970 113 S CA -0.257 57.979 58.200 0.059 0.000 0.912 113 S CB -1.273 61.969 63.200 0.070 0.000 0.790 113 S HN -0.028 nan 8.310 nan 0.000 0.504 114 T N 3.642 118.321 114.554 0.209 0.000 2.946 114 T HA 0.177 4.528 4.350 0.002 0.000 0.311 114 T C 0.223 175.041 174.700 0.196 0.000 1.063 114 T CA 0.313 62.530 62.100 0.194 0.000 1.139 114 T CB 0.301 69.279 68.868 0.184 0.000 0.994 114 T HN 0.433 nan 8.240 nan 0.000 0.547 115 R N 1.397 121.940 120.500 0.073 0.000 2.832 115 R HA 0.709 5.050 4.340 0.002 0.000 0.271 115 R C -0.931 175.383 176.300 0.023 0.000 0.996 115 R CA -0.942 55.174 56.100 0.026 0.000 0.977 115 R CB 1.321 31.545 30.300 -0.126 0.000 1.168 115 R HN 0.426 nan 8.270 nan 0.000 0.482 116 I N 0.598 121.183 120.570 0.024 0.000 2.499 116 I HA 0.227 4.398 4.170 0.002 0.000 0.288 116 I C 0.179 176.338 176.117 0.070 0.000 1.048 116 I CA -0.293 60.938 61.300 -0.114 0.000 1.062 116 I CB 2.051 39.760 38.000 -0.485 0.000 1.238 116 I HN 0.680 nan 8.210 nan 0.000 0.426 117 S N 3.485 119.159 115.700 -0.044 0.000 2.718 117 S HA 0.942 5.413 4.470 0.002 0.000 0.292 117 S C -0.070 174.384 174.600 -0.244 0.000 1.125 117 S CA -0.357 57.880 58.200 0.062 0.000 1.013 117 S CB 1.622 64.853 63.200 0.052 0.000 1.192 117 S HN 0.791 nan 8.310 nan 0.000 0.535 118 S N -1.057 114.553 115.700 -0.151 0.000 2.588 118 S HA 0.710 5.181 4.470 0.002 0.000 0.269 118 S C -1.087 173.400 174.600 -0.188 0.000 1.157 118 S CA -0.627 57.351 58.200 -0.370 0.000 0.824 118 S CB 1.289 63.946 63.200 -0.905 0.000 1.126 118 S HN 1.224 nan 8.310 nan 0.000 0.464 119 S N 0.730 116.302 115.700 -0.214 0.000 2.511 119 S HA 0.438 4.909 4.470 0.002 0.000 0.233 119 S C -1.117 173.594 174.600 0.184 0.000 1.104 119 S CA -0.562 57.694 58.200 0.092 0.000 1.129 119 S CB -0.022 63.321 63.200 0.238 0.000 1.159 119 S HN 0.650 nan 8.310 nan 0.000 0.451 120 Y N 2.097 122.645 120.300 0.413 0.000 2.544 120 Y HA 0.397 4.948 4.550 0.002 0.000 0.286 120 Y C 1.644 177.863 175.900 0.531 0.000 1.141 120 Y CA 0.319 58.686 58.100 0.444 0.000 1.299 120 Y CB -0.326 38.434 38.460 0.501 0.000 1.030 120 Y HN 0.751 nan 8.280 nan 0.000 0.543 121 A N 2.329 125.537 122.820 0.647 0.000 2.483 121 A HA 0.194 4.515 4.320 0.002 0.000 0.238 121 A C -2.078 175.859 177.584 0.588 0.000 1.070 121 A CA -1.116 51.253 52.037 0.552 0.000 0.770 121 A CB -0.366 18.872 19.000 0.397 0.000 1.008 121 A HN 0.034 nan 8.150 nan 0.000 0.497 122 P HA 0.168 nan 4.420 nan 0.000 0.244 122 P C -0.361 177.009 177.300 0.116 0.000 1.769 122 P CA 0.456 63.810 63.100 0.423 0.000 1.102 122 P CB -0.095 31.893 31.700 0.481 0.000 1.937 123 M N 1.116 120.626 119.600 -0.151 0.000 2.756 123 M HA 0.400 4.882 4.480 0.002 0.000 0.320 123 M C 0.660 176.329 176.300 -1.052 0.000 1.245 123 M CA 0.011 54.973 55.300 -0.564 0.000 0.972 123 M CB 0.795 33.033 32.600 -0.603 0.000 1.327 123 M HN 0.255 nan 8.290 nan 0.000 0.505 124 G N 0.218 108.638 108.800 -0.633 0.000 2.340 124 G HA2 0.764 4.725 3.960 0.002 0.000 0.299 124 G HA3 0.764 4.725 3.960 0.002 0.000 0.299 124 G C -2.396 172.475 174.900 -0.048 0.000 1.291 124 G CA -0.260 44.520 45.100 -0.532 0.000 0.841 124 G HN 0.295 nan 8.290 nan 0.000 0.500 125 A N -1.724 121.088 122.820 -0.013 0.000 2.612 125 A HA 0.905 5.226 4.320 0.002 0.000 0.293 125 A C -0.283 177.177 177.584 -0.207 0.000 1.075 125 A CA 0.129 52.141 52.037 -0.041 0.000 0.680 125 A CB 1.495 20.473 19.000 -0.038 0.000 1.279 125 A HN 2.203 nan 8.150 nan 0.000 0.411 126 G N 0.087 108.701 108.800 -0.310 0.000 2.422 126 G HA2 0.556 4.518 3.960 0.002 0.000 0.317 126 G HA3 0.556 4.518 3.960 0.002 0.000 0.317 126 G C -0.899 173.961 174.900 -0.065 0.000 1.210 126 G CA -0.314 44.532 45.100 -0.425 0.000 0.930 126 G HN 0.893 nan 8.290 nan 0.000 0.468 127 V N 3.406 123.316 119.914 -0.006 0.000 2.407 127 V HA 0.146 4.267 4.120 0.002 0.000 0.278 127 V C 0.643 176.796 176.094 0.099 0.000 1.037 127 V CA -0.642 61.686 62.300 0.047 0.000 0.900 127 V CB 1.618 33.451 31.823 0.016 0.000 0.983 127 V HN 0.546 nan 8.190 nan 0.000 0.459 128 V N 6.997 126.974 119.914 0.104 0.000 2.509 128 V HA 0.118 4.240 4.120 0.002 0.000 0.297 128 V C 0.319 176.405 176.094 -0.014 0.000 1.014 128 V CA 0.577 62.886 62.300 0.015 0.000 1.127 128 V CB 0.645 32.474 31.823 0.011 0.000 0.925 128 V HN 0.766 nan 8.190 nan 0.000 0.480 129 V N 1.685 121.572 119.914 -0.046 0.000 3.141 129 V HA 0.644 4.765 4.120 0.002 0.000 0.312 129 V C -0.299 175.800 176.094 0.007 0.000 1.157 129 V CA -1.323 60.986 62.300 0.016 0.000 1.041 129 V CB 1.992 33.872 31.823 0.096 0.000 1.071 129 V HN 0.648 nan 8.190 nan 0.000 0.441 130 D N 0.952 121.366 120.400 0.023 0.000 2.472 130 D HA 0.435 5.076 4.640 0.002 0.000 0.248 130 D C 1.267 177.615 176.300 0.081 0.000 1.174 130 D CA 2.184 56.193 54.000 0.013 0.000 0.883 130 D CB 0.433 41.226 40.800 -0.013 0.000 1.149 130 D HN 1.642 nan 8.370 nan 0.000 0.488 131 G N 1.943 110.775 108.800 0.053 0.000 2.199 131 G HA2 -0.075 3.886 3.960 0.002 0.000 0.254 131 G HA3 -0.075 3.886 3.960 0.002 0.000 0.254 131 G C 0.723 175.669 174.900 0.076 0.000 0.982 131 G CA 0.129 45.305 45.100 0.126 0.000 0.632 131 G HN 1.261 nan 8.290 nan 0.000 0.529 132 G N -1.440 107.268 108.800 -0.153 0.000 2.593 132 G HA2 0.594 4.556 3.960 0.002 0.000 0.103 132 G HA3 0.594 4.556 3.960 0.002 0.000 0.103 132 G C -1.399 172.915 174.900 -0.978 0.000 1.103 132 G CA 0.137 44.814 45.100 -0.705 0.000 1.109 132 G HN 0.930 nan 8.290 nan 0.000 0.516 133 Y N -0.984 119.168 120.300 -0.247 0.000 2.504 133 Y HA 0.691 5.242 4.550 0.002 0.000 0.344 133 Y C -0.624 175.166 175.900 -0.182 0.000 1.023 133 Y CA -0.722 57.277 58.100 -0.169 0.000 1.020 133 Y CB 2.305 40.660 38.460 -0.175 0.000 1.282 133 Y HN 0.515 nan 8.280 nan 0.000 0.454 134 L N 3.380 124.634 121.223 0.051 0.000 2.257 134 L HA 0.703 5.044 4.340 0.002 0.000 0.290 134 L C -1.103 175.718 176.870 -0.081 0.000 1.044 134 L CA -0.386 54.466 54.840 0.021 0.000 0.810 134 L CB 0.674 42.767 42.059 0.057 0.000 1.193 134 L HN 0.510 nan 8.230 nan 0.000 0.425 135 V N 5.580 125.414 119.914 -0.132 0.000 2.483 135 V HA 0.579 4.700 4.120 0.002 0.000 0.295 135 V C -0.216 175.856 176.094 -0.037 0.000 1.035 135 V CA -0.741 61.433 62.300 -0.210 0.000 0.896 135 V CB 1.598 33.183 31.823 -0.397 0.000 0.986 135 V HN 0.787 nan 8.190 nan 0.000 0.447 136 N N 2.378 121.084 118.700 0.010 0.000 2.235 136 N HA 0.805 5.546 4.740 0.002 0.000 0.293 136 N C -0.254 175.254 175.510 -0.003 0.000 1.083 136 N CA -0.062 53.011 53.050 0.038 0.000 0.801 136 N CB 2.737 41.212 38.487 -0.020 0.000 1.559 136 N HN 1.008 nan 8.380 nan 0.000 0.472 137 G N -0.546 108.224 108.800 -0.051 0.000 2.320 137 G HA2 0.262 4.224 3.960 0.002 0.000 0.297 137 G HA3 0.262 4.224 3.960 0.002 0.000 0.297 137 G C -1.864 172.859 174.900 -0.294 0.000 1.344 137 G CA -0.436 44.366 45.100 -0.497 0.000 0.851 137 G HN 0.343 nan 8.290 nan 0.000 0.567 138 S N -0.008 115.429 115.700 -0.439 0.000 2.774 138 S HA 0.598 5.069 4.470 0.002 0.000 0.297 138 S C -1.178 173.362 174.600 -0.100 0.000 1.143 138 S CA -0.534 57.608 58.200 -0.097 0.000 1.090 138 S CB 0.287 63.457 63.200 -0.050 0.000 1.019 138 S HN 0.468 nan 8.310 nan 0.000 0.482 139 W N 5.563 126.896 121.300 0.054 0.000 2.376 139 W HA 0.323 4.984 4.660 0.002 0.000 0.312 139 W C 0.343 176.930 176.519 0.113 0.000 1.060 139 W CA -0.859 56.538 57.345 0.087 0.000 1.221 139 W CB 1.322 30.816 29.460 0.058 0.000 1.281 139 W HN 0.717 nan 8.180 nan 0.000 0.456 140 N N 1.032 119.942 118.700 0.351 0.000 2.448 140 N HA 0.121 4.862 4.740 0.002 0.000 0.274 140 N C -0.093 175.669 175.510 0.421 0.000 1.239 140 N CA -0.584 52.663 53.050 0.329 0.000 0.982 140 N CB 0.241 38.932 38.487 0.340 0.000 1.199 140 N HN 0.601 nan 8.380 nan 0.000 0.576 141 W N -1.473 119.894 121.300 0.113 0.000 4.706 141 W HA -0.204 4.457 4.660 0.002 0.000 0.366 141 W C -0.224 176.280 176.519 -0.025 0.000 1.382 141 W CA 0.651 58.006 57.345 0.016 0.000 0.832 141 W CB -1.495 28.081 29.460 0.193 0.000 2.504 141 W HN 0.521 nan 8.180 nan 0.000 1.403 142 S N 1.473 117.231 115.700 0.096 0.000 2.955 142 S HA 0.430 4.901 4.470 0.002 0.000 0.294 142 S C 0.602 175.208 174.600 0.010 0.000 1.198 142 S CA -0.211 58.041 58.200 0.085 0.000 1.008 142 S CB 0.144 63.361 63.200 0.029 0.000 1.279 142 S HN 0.155 nan 8.310 nan 0.000 0.508 143 S N 3.188 118.952 115.700 0.106 0.000 2.525 143 S HA 0.395 4.866 4.470 0.002 0.000 0.285 143 S C 1.430 176.102 174.600 0.120 0.000 1.283 143 S CA 0.323 58.578 58.200 0.091 0.000 1.072 143 S CB 0.569 63.986 63.200 0.362 0.000 0.867 143 S HN 1.294 nan 8.310 nan 0.000 0.492 144 G N 1.238 110.086 108.800 0.079 0.000 2.155 144 G HA2 -0.364 3.597 3.960 0.002 0.000 0.257 144 G HA3 -0.364 3.597 3.960 0.002 0.000 0.257 144 G C 1.043 176.019 174.900 0.127 0.000 0.983 144 G CA 0.320 45.524 45.100 0.173 0.000 0.676 144 G HN 1.223 nan 8.290 nan 0.000 0.528 145 C N -1.024 118.302 119.300 0.043 0.000 2.410 145 C HA 0.042 4.503 4.460 0.002 0.000 0.281 145 C C 1.971 176.962 174.990 0.001 0.000 1.318 145 C CA 1.230 60.269 59.018 0.035 0.000 1.776 145 C CB -0.544 27.205 27.740 0.015 0.000 1.942 145 C HN 0.501 nan 8.230 nan 0.000 0.508 146 D N 0.013 120.360 120.400 -0.089 0.000 2.350 146 D HA -0.065 4.576 4.640 0.002 0.000 0.216 146 D C 1.134 177.215 176.300 -0.365 0.000 0.968 146 D CA 1.042 54.900 54.000 -0.236 0.000 0.894 146 D CB -0.408 40.195 40.800 -0.328 0.000 0.909 146 D HN 0.753 nan 8.370 nan 0.000 0.520 147 H N -0.653 118.422 119.070 0.009 0.000 2.581 147 H HA 0.509 5.066 4.556 0.002 0.000 0.275 147 H C 0.120 175.435 175.328 -0.022 0.000 1.126 147 H CA -0.105 55.940 56.048 -0.005 0.000 1.097 147 H CB 0.957 30.722 29.762 0.004 0.000 1.626 147 H HN -0.031 nan 8.280 nan 0.000 0.565 148 A N 0.838 123.698 122.820 0.067 0.000 2.386 148 A HA 0.453 4.774 4.320 0.002 0.000 0.311 148 A C 0.712 178.320 177.584 0.040 0.000 1.068 148 A CA -0.513 51.559 52.037 0.057 0.000 0.743 148 A CB 1.150 20.194 19.000 0.072 0.000 1.258 148 A HN 0.187 nan 8.150 nan 0.000 0.429 149 S N -0.544 115.184 115.700 0.046 0.000 2.539 149 S HA 0.292 4.763 4.470 0.002 0.000 0.221 149 S C -0.372 174.160 174.600 -0.113 0.000 0.987 149 S CA -0.210 57.965 58.200 -0.042 0.000 0.929 149 S CB -0.248 62.920 63.200 -0.053 0.000 0.832 149 S HN 0.629 nan 8.310 nan 0.000 0.492 150 W N 0.242 121.478 121.300 -0.107 0.000 3.031 150 W HA 0.709 5.370 4.660 0.002 0.000 0.337 150 W C -0.285 176.097 176.519 -0.229 0.000 1.187 150 W CA -0.542 56.710 57.345 -0.155 0.000 1.166 150 W CB 1.657 30.900 29.460 -0.361 0.000 1.437 150 W HN -0.125 nan 8.180 nan 0.000 0.551 151 T N 1.496 115.995 114.554 -0.092 0.000 2.909 151 T HA 0.644 4.996 4.350 0.002 0.000 0.299 151 T C -1.304 173.091 174.700 -0.507 0.000 1.073 151 T CA -0.582 61.271 62.100 -0.412 0.000 0.999 151 T CB 0.408 68.912 68.868 -0.608 0.000 1.098 151 T HN 0.073 nan 8.240 nan 0.000 0.477 152 F N 2.843 122.599 119.950 -0.323 0.000 2.375 152 F HA 0.614 5.142 4.527 0.002 0.000 0.333 152 F C 0.523 176.070 175.800 -0.421 0.000 1.104 152 F CA -0.722 57.104 58.000 -0.290 0.000 1.149 152 F CB 1.193 40.089 39.000 -0.172 0.000 1.190 152 F HN 0.321 nan 8.300 nan 0.000 0.533 153 V N -0.415 119.376 119.914 -0.204 0.000 2.760 153 V HA 0.960 5.081 4.120 0.002 0.000 0.309 153 V C -0.295 175.699 176.094 -0.166 0.000 1.077 153 V CA -0.903 60.986 62.300 -0.686 0.000 0.910 153 V CB 1.115 31.855 31.823 -1.805 0.000 1.008 153 V HN 0.960 nan 8.190 nan 0.000 0.424 154 G N 1.260 110.110 108.800 0.082 0.000 2.389 154 G HA2 0.879 4.840 3.960 0.002 0.000 0.317 154 G HA3 0.879 4.840 3.960 0.002 0.000 0.317 154 G C -0.043 175.031 174.900 0.291 0.000 1.137 154 G CA -0.283 44.954 45.100 0.228 0.000 0.870 154 G HN 1.791 nan 8.290 nan 0.000 0.496 155 G N 0.902 109.513 108.800 -0.315 0.000 2.328 155 G HA2 0.613 4.574 3.960 0.002 0.000 0.295 155 G HA3 0.613 4.574 3.960 0.002 0.000 0.295 155 G C -3.403 170.994 174.900 -0.838 0.000 1.413 155 G CA -0.714 44.184 45.100 -0.337 0.000 0.817 155 G HN 0.597 nan 8.290 nan 0.000 0.546 156 P HA 0.484 nan 4.420 nan 0.000 0.276 156 P C -0.379 176.883 177.300 -0.062 0.000 1.244 156 P CA -0.336 62.683 63.100 -0.134 0.000 0.801 156 P CB 1.843 33.619 31.700 0.126 0.000 1.006 157 V N 3.447 123.307 119.914 -0.090 0.000 2.407 157 V HA 0.296 4.417 4.120 0.002 0.000 0.278 157 V C 0.624 176.711 176.094 -0.012 0.000 1.037 157 V CA -0.425 61.810 62.300 -0.107 0.000 0.900 157 V CB 0.744 32.403 31.823 -0.274 0.000 0.983 157 V HN 0.363 nan 8.190 nan 0.000 0.459 158 I N 5.332 125.912 120.570 0.017 0.000 2.362 158 I HA 0.513 4.685 4.170 0.002 0.000 0.289 158 I C -0.167 175.974 176.117 0.040 0.000 0.994 158 I CA -0.427 60.889 61.300 0.028 0.000 1.158 158 I CB 1.492 39.505 38.000 0.021 0.000 1.315 158 I HN 0.533 nan 8.210 nan 0.000 0.451 159 K N 5.971 126.393 120.400 0.035 0.000 2.443 159 K HA 0.263 4.584 4.320 0.002 0.000 0.252 159 K C -0.875 175.739 176.600 0.023 0.000 0.933 159 K CA -0.437 55.870 56.287 0.033 0.000 0.792 159 K CB 1.175 33.698 32.500 0.039 0.000 1.185 159 K HN 0.542 nan 8.250 nan 0.000 0.425 160 D N 3.317 123.728 120.400 0.018 0.000 2.708 160 D HA -0.184 4.457 4.640 0.002 0.000 0.236 160 D C 0.584 176.892 176.300 0.013 0.000 1.146 160 D CA 1.861 55.869 54.000 0.013 0.000 0.662 160 D CB -1.179 39.628 40.800 0.012 0.000 1.059 160 D HN 1.098 nan 8.370 nan 0.000 0.428 161 G N -0.074 108.735 108.800 0.014 0.000 2.162 161 G HA2 -0.355 3.606 3.960 0.002 0.000 0.260 161 G HA3 -0.355 3.606 3.960 0.002 0.000 0.260 161 G C 0.244 175.153 174.900 0.015 0.000 0.976 161 G CA 0.774 45.883 45.100 0.013 0.000 0.655 161 G HN 0.779 nan 8.290 nan 0.000 0.533 162 R N -0.827 119.682 120.500 0.016 0.000 2.774 162 R HA 0.631 4.972 4.340 0.002 0.000 0.272 162 R C -3.512 172.796 176.300 0.013 0.000 1.000 162 R CA -2.059 54.048 56.100 0.013 0.000 0.906 162 R CB 0.871 31.172 30.300 0.001 0.000 1.227 162 R HN -0.006 nan 8.270 nan 0.000 0.468 163 P HA 0.031 nan 4.420 nan 0.000 0.267 163 P C 0.548 177.825 177.300 -0.039 0.000 1.205 163 P CA -0.166 62.931 63.100 -0.005 0.000 0.765 163 P CB 0.807 32.514 31.700 0.011 0.000 0.828 164 V N -1.118 118.793 119.914 -0.004 0.000 3.426 164 V HA 0.456 4.577 4.120 0.002 0.000 0.279 164 V C 0.031 176.194 176.094 0.114 0.000 1.544 164 V CA 0.344 62.693 62.300 0.082 0.000 1.017 164 V CB 0.471 32.350 31.823 0.093 0.000 0.821 164 V HN 0.343 nan 8.190 nan 0.000 0.432 165 D N -1.014 119.405 120.400 0.031 0.000 2.671 165 D HA 0.528 5.170 4.640 0.002 0.000 0.273 165 D C -2.049 174.308 176.300 0.096 0.000 1.264 165 D CA -0.263 53.794 54.000 0.094 0.000 0.788 165 D CB 2.684 43.545 40.800 0.102 0.000 1.324 165 D HN 0.090 nan 8.370 nan 0.000 0.424 166 F N 0.133 120.061 119.950 -0.037 0.000 2.608 166 F HA 0.682 5.210 4.527 0.002 0.000 0.309 166 F C 0.040 175.659 175.800 -0.301 0.000 1.103 166 F CA 0.366 58.274 58.000 -0.153 0.000 0.954 166 F CB 1.895 40.725 39.000 -0.284 0.000 1.267 166 F HN 0.497 nan 8.300 nan 0.000 0.444 167 G N 1.549 109.920 108.800 -0.714 0.000 2.393 167 G HA2 0.434 4.395 3.960 0.002 0.000 0.264 167 G HA3 0.434 4.395 3.960 0.002 0.000 0.264 167 G C -1.891 172.484 174.900 -0.876 0.000 1.221 167 G CA -0.700 43.815 45.100 -0.976 0.000 0.912 167 G HN 0.663 nan 8.290 nan 0.000 0.483 168 S N -0.227 114.976 115.700 -0.828 0.000 2.454 168 S HA 0.728 5.199 4.470 0.002 0.000 0.306 168 S C -1.289 173.094 174.600 -0.360 0.000 1.100 168 S CA -0.358 57.630 58.200 -0.354 0.000 1.087 168 S CB 1.204 64.399 63.200 -0.008 0.000 1.019 168 S HN 0.400 nan 8.310 nan 0.000 0.480 169 F N 2.136 122.156 119.950 0.117 0.000 2.408 169 F HA 0.510 5.038 4.527 0.002 0.000 0.344 169 F C -0.064 175.823 175.800 0.146 0.000 1.112 169 F CA -0.997 57.090 58.000 0.146 0.000 1.096 169 F CB 0.866 39.853 39.000 -0.022 0.000 1.129 169 F HN 0.348 nan 8.300 nan 0.000 0.486 170 L N 5.653 127.078 121.223 0.337 0.000 2.272 170 L HA 0.644 4.986 4.340 0.002 0.000 0.289 170 L C -0.995 176.013 176.870 0.231 0.000 1.032 170 L CA -0.158 54.776 54.840 0.155 0.000 0.810 170 L CB 0.331 42.320 42.059 -0.117 0.000 1.205 170 L HN 0.494 nan 8.230 nan 0.000 0.422 171 I N 7.132 127.821 120.570 0.199 0.000 2.533 171 I HA 0.458 4.629 4.170 0.002 0.000 0.290 171 I C -2.343 173.779 176.117 0.008 0.000 1.056 171 I CA -1.879 59.497 61.300 0.127 0.000 1.057 171 I CB 2.516 40.537 38.000 0.035 0.000 1.240 171 I HN 0.495 nan 8.210 nan 0.000 0.423 172 P HA 0.187 nan 4.420 nan 0.000 0.277 172 P C 0.158 177.072 177.300 -0.643 0.000 1.240 172 P CA -0.487 61.872 63.100 -1.236 0.000 0.798 172 P CB 1.271 32.070 31.700 -1.501 0.000 0.979 173 R N 2.468 122.511 120.500 -0.762 0.000 2.139 173 R HA -0.160 4.181 4.340 0.002 0.000 0.243 173 R C 2.107 177.905 176.300 -0.837 0.000 1.145 173 R CA 2.479 57.967 56.100 -1.020 0.000 0.976 173 R CB -1.454 28.473 30.300 -0.622 0.000 0.866 173 R HN 0.580 nan 8.270 nan 0.000 0.449 174 S N -0.700 114.675 115.700 -0.542 0.000 2.469 174 S HA -0.090 4.381 4.470 0.002 0.000 0.238 174 S C 1.276 175.702 174.600 -0.289 0.000 0.998 174 S CA 1.173 59.158 58.200 -0.358 0.000 0.957 174 S CB -0.117 62.923 63.200 -0.266 0.000 0.764 174 S HN 0.530 nan 8.310 nan 0.000 0.514 175 E N 0.154 120.176 120.200 -0.296 0.000 2.463 175 E HA 0.214 4.566 4.350 0.002 0.000 0.193 175 E C -0.561 176.041 176.600 0.004 0.000 1.041 175 E CA -0.316 56.012 56.400 -0.121 0.000 0.879 175 E CB 0.362 30.024 29.700 -0.062 0.000 0.997 175 E HN 0.903 nan 8.360 nan 0.000 0.478 176 Y N -1.680 118.561 120.300 -0.097 0.000 2.588 176 Y HA 0.507 5.058 4.550 0.002 0.000 0.343 176 Y C -0.862 175.010 175.900 -0.047 0.000 1.065 176 Y CA -1.631 56.437 58.100 -0.055 0.000 1.038 176 Y CB 0.783 39.209 38.460 -0.055 0.000 1.297 176 Y HN -0.237 nan 8.280 nan 0.000 0.467 177 E N 2.705 123.014 120.200 0.180 0.000 2.195 177 E HA 0.522 4.873 4.350 0.002 0.000 0.271 177 E C -1.496 175.211 176.600 0.179 0.000 0.923 177 E CA -0.835 55.621 56.400 0.094 0.000 0.790 177 E CB 1.534 31.266 29.700 0.052 0.000 1.155 177 E HN 0.791 nan 8.360 nan 0.000 0.402 178 I N 3.975 124.617 120.570 0.120 0.000 2.325 178 I HA 0.196 4.367 4.170 0.002 0.000 0.291 178 I C 0.117 176.275 176.117 0.069 0.000 1.019 178 I CA -0.520 60.847 61.300 0.111 0.000 1.302 178 I CB 1.055 39.101 38.000 0.077 0.000 1.401 178 I HN 0.445 nan 8.210 nan 0.000 0.485 179 K N 5.622 126.069 120.400 0.078 0.000 2.240 179 K HA 0.182 4.504 4.320 0.002 0.000 0.271 179 K C -0.522 176.119 176.600 0.068 0.000 1.018 179 K CA -0.613 55.717 56.287 0.072 0.000 0.874 179 K CB 1.061 33.610 32.500 0.082 0.000 1.098 179 K HN 0.394 nan 8.250 nan 0.000 0.458 180 D N 4.655 125.094 120.400 0.065 0.000 2.374 180 D HA 0.043 4.684 4.640 0.002 0.000 0.240 180 D C 0.238 176.605 176.300 0.112 0.000 1.229 180 D CA -0.341 53.694 54.000 0.058 0.000 0.895 180 D CB 0.863 41.691 40.800 0.048 0.000 1.046 180 D HN 0.366 nan 8.370 nan 0.000 0.498 181 V N 2.229 122.204 119.914 0.102 0.000 3.253 181 V HA 0.319 4.440 4.120 0.002 0.000 0.320 181 V C 0.281 176.430 176.094 0.091 0.000 1.442 181 V CA -0.982 61.419 62.300 0.169 0.000 1.097 181 V CB -0.422 31.503 31.823 0.169 0.000 1.008 181 V HN 0.527 nan 8.190 nan 0.000 0.463 182 W N 2.372 123.400 121.300 -0.453 0.000 2.120 182 W HA 0.538 5.199 4.660 0.002 0.000 0.371 182 W C -1.655 174.411 176.519 -0.756 0.000 0.865 182 W CA -0.558 56.488 57.345 -0.499 0.000 1.529 182 W CB 0.682 29.896 29.460 -0.409 0.000 1.623 182 W HN 0.401 nan 8.180 nan 0.000 0.325 183 Y N 4.089 124.144 120.300 -0.408 0.000 2.488 183 Y HA 0.324 4.875 4.550 0.002 0.000 0.330 183 Y C 0.099 175.700 175.900 -0.498 0.000 1.013 183 Y CA -0.866 57.010 58.100 -0.373 0.000 1.304 183 Y CB 0.563 38.911 38.460 -0.187 0.000 1.098 183 Y HN 0.080 nan 8.280 nan 0.000 0.498 184 V N -0.950 118.642 119.914 -0.536 0.000 3.159 184 V HA 0.501 4.622 4.120 0.002 0.000 0.308 184 V C 0.131 176.008 176.094 -0.363 0.000 1.190 184 V CA -0.923 61.026 62.300 -0.584 0.000 1.037 184 V CB 1.531 32.668 31.823 -1.145 0.000 1.060 184 V HN 0.344 nan 8.190 nan 0.000 0.437 185 V N 1.691 121.445 119.914 -0.266 0.000 2.407 185 V HA 0.282 4.403 4.120 0.002 0.000 0.248 185 V C 1.083 177.075 176.094 -0.170 0.000 1.055 185 V CA 2.552 64.749 62.300 -0.171 0.000 1.049 185 V CB -0.003 31.744 31.823 -0.126 0.000 0.662 185 V HN 1.439 nan 8.190 nan 0.000 0.455 186 G N -2.870 105.806 108.800 -0.206 0.000 2.727 186 G HA2 0.480 4.441 3.960 0.002 0.000 0.289 186 G HA3 0.480 4.441 3.960 0.002 0.000 0.289 186 G C -0.427 174.368 174.900 -0.175 0.000 1.418 186 G CA -0.492 44.504 45.100 -0.174 0.000 0.818 186 G HN 0.222 nan 8.290 nan 0.000 0.486 187 L N -0.461 120.667 121.223 -0.158 0.000 3.829 187 L HA -0.254 4.087 4.340 0.002 0.000 0.440 187 L C 2.260 179.152 176.870 0.036 0.000 1.192 187 L CA 0.168 54.927 54.840 -0.135 0.000 0.848 187 L CB -0.770 41.104 42.059 -0.309 0.000 1.744 187 L HN 0.659 nan 8.230 nan 0.000 0.920 188 R N 0.233 120.714 120.500 -0.031 0.000 2.120 188 R HA -0.090 4.251 4.340 0.002 0.000 0.234 188 R C 2.050 178.442 176.300 0.153 0.000 1.123 188 R CA 1.349 57.441 56.100 -0.013 0.000 0.975 188 R CB -0.189 30.052 30.300 -0.098 0.000 0.866 188 R HN 0.594 nan 8.270 nan 0.000 0.446 189 G N 0.008 108.859 108.800 0.084 0.000 3.124 189 G HA2 -0.108 3.853 3.960 0.002 0.000 0.212 189 G HA3 -0.108 3.853 3.960 0.002 0.000 0.212 189 G C 1.110 176.057 174.900 0.078 0.000 1.181 189 G CA 0.499 45.644 45.100 0.075 0.000 0.803 189 G HN 0.381 nan 8.290 nan 0.000 0.529 190 T N -2.849 111.751 114.554 0.077 0.000 3.067 190 T HA 0.280 4.631 4.350 0.002 0.000 0.257 190 T C 1.779 176.346 174.700 -0.222 0.000 1.105 190 T CA 0.654 62.737 62.100 -0.028 0.000 1.104 190 T CB 0.008 68.835 68.868 -0.068 0.000 0.925 190 T HN 1.010 nan 8.240 nan 0.000 0.498 191 G N 1.675 110.270 108.800 -0.342 0.000 2.369 191 G HA2 -0.232 3.730 3.960 0.002 0.000 0.286 191 G HA3 -0.232 3.730 3.960 0.002 0.000 0.286 191 G C 0.116 174.569 174.900 -0.744 0.000 0.938 191 G CA 0.284 45.117 45.100 -0.444 0.000 1.271 191 G HN 0.566 nan 8.290 nan 0.000 0.488 192 S N 0.618 115.277 115.700 -1.734 0.000 4.183 192 S HA 0.203 4.674 4.470 0.002 0.000 0.195 192 S C 1.033 175.107 174.600 -0.876 0.000 1.421 192 S CA -0.265 57.090 58.200 -1.410 0.000 0.920 192 S CB -0.081 61.822 63.200 -2.162 0.000 1.525 192 S HN 0.728 nan 8.310 nan 0.000 0.447 193 N N 0.657 119.122 118.700 -0.393 0.000 2.366 193 N HA 0.301 5.042 4.740 0.002 0.000 0.277 193 N C -0.179 175.326 175.510 -0.008 0.000 1.275 193 N CA -0.295 52.681 53.050 -0.123 0.000 0.964 193 N CB 0.489 38.938 38.487 -0.065 0.000 1.167 193 N HN 0.112 nan 8.380 nan 0.000 0.568 194 T N 1.038 115.631 114.554 0.065 0.000 2.795 194 T HA 0.401 4.752 4.350 0.002 0.000 0.282 194 T C -0.473 174.304 174.700 0.128 0.000 0.980 194 T CA -0.492 61.681 62.100 0.122 0.000 1.012 194 T CB 0.262 69.209 68.868 0.131 0.000 0.936 194 T HN 0.173 nan 8.240 nan 0.000 0.457 195 L N 3.491 124.809 121.223 0.159 0.000 2.265 195 L HA 0.573 4.914 4.340 0.002 0.000 0.289 195 L C -0.426 176.582 176.870 0.230 0.000 1.033 195 L CA -1.000 53.925 54.840 0.142 0.000 0.814 195 L CB 1.132 43.153 42.059 -0.063 0.000 1.203 195 L HN 0.303 nan 8.230 nan 0.000 0.423 196 V N 4.561 124.601 119.914 0.211 0.000 2.370 196 V HA 0.391 4.512 4.120 0.002 0.000 0.283 196 V C 0.041 176.262 176.094 0.212 0.000 1.023 196 V CA -0.590 61.825 62.300 0.192 0.000 0.857 196 V CB 1.957 33.855 31.823 0.124 0.000 0.985 196 V HN 0.443 nan 8.190 nan 0.000 0.443 197 V N 5.340 125.398 119.914 0.240 0.000 2.407 197 V HA 0.481 4.603 4.120 0.002 0.000 0.291 197 V C -0.100 176.078 176.094 0.139 0.000 1.018 197 V CA -0.737 61.693 62.300 0.217 0.000 0.842 197 V CB 1.656 33.655 31.823 0.292 0.000 0.996 197 V HN 0.859 nan 8.190 nan 0.000 0.426 198 K N 3.754 124.208 120.400 0.091 0.000 2.450 198 K HA 0.321 4.642 4.320 0.002 0.000 0.257 198 K C -0.587 176.038 176.600 0.043 0.000 0.953 198 K CA -0.489 55.831 56.287 0.054 0.000 0.844 198 K CB 0.911 33.435 32.500 0.040 0.000 1.103 198 K HN 0.733 nan 8.250 nan 0.000 0.429 199 D N 1.920 122.341 120.400 0.034 0.000 2.740 199 D HA -0.147 4.494 4.640 0.002 0.000 0.231 199 D C -0.670 175.660 176.300 0.051 0.000 1.194 199 D CA 0.719 54.739 54.000 0.034 0.000 0.673 199 D CB -0.801 40.017 40.800 0.029 0.000 0.995 199 D HN 0.144 nan 8.370 nan 0.000 0.411 200 V N 1.681 121.621 119.914 0.044 0.000 2.383 200 V HA 0.268 4.389 4.120 0.002 0.000 0.275 200 V C 0.520 176.659 176.094 0.076 0.000 1.036 200 V CA -0.883 61.452 62.300 0.059 0.000 0.889 200 V CB 1.173 33.018 31.823 0.036 0.000 0.985 200 V HN 0.197 nan 8.190 nan 0.000 0.459 201 F N 6.526 126.477 119.950 0.001 0.000 2.495 201 F HA 0.502 5.031 4.527 0.002 0.000 0.365 201 F C -0.100 175.726 175.800 0.043 0.000 1.090 201 F CA 0.086 58.094 58.000 0.012 0.000 1.235 201 F CB 0.846 39.847 39.000 0.001 0.000 1.119 201 F HN 0.247 nan 8.300 nan 0.000 0.562 202 V N 8.546 127.962 119.914 -0.829 0.000 2.443 202 V HA 0.350 4.471 4.120 0.002 0.000 0.293 202 V C -2.085 173.520 176.094 -0.815 0.000 1.021 202 V CA -1.785 60.216 62.300 -0.499 0.000 0.848 202 V CB 1.559 33.389 31.823 0.011 0.000 0.998 202 V HN 0.673 nan 8.190 nan 0.000 0.424 203 P HA 0.229 nan 4.420 nan 0.000 0.272 203 P C 0.611 177.815 177.300 -0.159 0.000 1.223 203 P CA -0.260 62.620 63.100 -0.366 0.000 0.784 203 P CB 1.097 32.703 31.700 -0.155 0.000 0.923 204 R N 0.980 121.463 120.500 -0.030 0.000 2.117 204 R HA -0.185 4.156 4.340 0.002 0.000 0.243 204 R C 2.250 178.686 176.300 0.227 0.000 1.143 204 R CA 1.752 57.958 56.100 0.177 0.000 0.968 204 R CB -0.867 29.504 30.300 0.120 0.000 0.863 204 R HN 0.729 nan 8.270 nan 0.000 0.444 205 H N -0.354 118.810 119.070 0.157 0.000 2.561 205 H HA 0.010 4.567 4.556 0.002 0.000 0.278 205 H C 0.755 176.199 175.328 0.193 0.000 1.014 205 H CA 0.634 56.765 56.048 0.138 0.000 1.211 205 H CB -0.013 29.808 29.762 0.100 0.000 1.365 205 H HN 0.109 nan 8.280 nan 0.000 0.594 206 R N -0.096 120.409 120.500 0.008 0.000 2.633 206 R HA 0.159 4.501 4.340 0.002 0.000 0.348 206 R C -1.092 175.429 176.300 0.367 0.000 1.100 206 R CA -0.371 55.835 56.100 0.176 0.000 1.068 206 R CB 0.273 30.572 30.300 -0.002 0.000 1.351 206 R HN 0.090 nan 8.270 nan 0.000 0.575 207 F N 1.054 121.044 119.950 0.067 0.000 2.520 207 F HA 0.479 5.007 4.527 0.002 0.000 0.322 207 F C -1.438 174.067 175.800 -0.491 0.000 1.103 207 F CA -1.716 56.138 58.000 -0.244 0.000 0.926 207 F CB 1.380 40.174 39.000 -0.343 0.000 1.154 207 F HN -0.172 nan 8.300 nan 0.000 0.453 208 L N 5.371 125.610 121.223 -1.640 0.000 2.376 208 L HA 0.532 4.873 4.340 0.002 0.000 0.275 208 L C -0.771 175.146 176.870 -1.589 0.000 0.987 208 L CA -0.228 53.681 54.840 -1.552 0.000 0.828 208 L CB 1.687 42.617 42.059 -1.882 0.000 1.249 208 L HN 0.613 nan 8.230 nan 0.000 0.409 209 S N 3.565 118.585 115.700 -1.134 0.000 2.548 209 S HA 0.213 4.684 4.470 0.002 0.000 0.277 209 S C 1.011 175.403 174.600 -0.347 0.000 1.315 209 S CA -0.107 57.679 58.200 -0.690 0.000 1.050 209 S CB 0.392 63.453 63.200 -0.232 0.000 0.918 209 S HN 0.572 nan 8.310 nan 0.000 0.497 210 Y N 3.545 123.594 120.300 -0.418 0.000 2.207 210 Y HA -0.099 4.453 4.550 0.002 0.000 0.287 210 Y C 2.346 178.075 175.900 -0.285 0.000 1.156 210 Y CA 1.459 59.315 58.100 -0.407 0.000 1.182 210 Y CB -0.729 37.564 38.460 -0.278 0.000 0.979 210 Y HN 0.749 nan 8.280 nan 0.000 0.521 211 K N 0.027 120.419 120.400 -0.013 0.000 1.991 211 K HA -0.229 4.092 4.320 0.002 0.000 0.212 211 K C 2.326 178.863 176.600 -0.105 0.000 1.049 211 K CA 1.528 57.790 56.287 -0.041 0.000 0.932 211 K CB -0.293 32.209 32.500 0.003 0.000 0.717 211 K HN 0.211 nan 8.250 nan 0.000 0.441 212 A N 1.286 124.028 122.820 -0.130 0.000 1.917 212 A HA -0.228 4.093 4.320 0.002 0.000 0.219 212 A C 2.192 179.664 177.584 -0.187 0.000 1.182 212 A CA 2.000 53.945 52.037 -0.153 0.000 0.633 212 A CB -0.533 18.361 19.000 -0.176 0.000 0.819 212 A HN 0.388 nan 8.150 nan 0.000 0.448 213 M N -0.424 119.032 119.600 -0.239 0.000 2.065 213 M HA -0.178 4.303 4.480 0.002 0.000 0.259 213 M C 1.558 177.738 176.300 -0.200 0.000 1.069 213 M CA 1.703 56.864 55.300 -0.231 0.000 1.110 213 M CB -0.602 31.800 32.600 -0.330 0.000 1.328 213 M HN 0.429 nan 8.290 nan 0.000 0.405 214 N N 0.148 118.718 118.700 -0.216 0.000 2.459 214 N HA -0.102 4.639 4.740 0.002 0.000 0.181 214 N C 0.963 176.228 175.510 -0.408 0.000 1.046 214 N CA 0.920 53.833 53.050 -0.227 0.000 0.904 214 N CB -0.458 37.952 38.487 -0.129 0.000 0.964 214 N HN 0.280 nan 8.380 nan 0.000 0.444 215 D N 0.256 120.466 120.400 -0.316 0.000 2.269 215 D HA -0.075 4.566 4.640 0.002 0.000 0.208 215 D C -0.099 176.028 176.300 -0.290 0.000 0.963 215 D CA 0.551 54.390 54.000 -0.269 0.000 0.864 215 D CB -0.089 40.640 40.800 -0.117 0.000 0.936 215 D HN 0.435 nan 8.370 nan 0.000 0.505 216 H N -2.710 116.359 119.070 -0.001 0.000 2.936 216 H HA -0.156 4.401 4.556 0.002 0.000 0.276 216 H C 0.767 176.088 175.328 -0.013 0.000 1.216 216 H CA 1.056 57.107 56.048 0.005 0.000 1.132 216 H CB -2.375 27.401 29.762 0.023 0.000 1.303 216 H HN 0.208 nan 8.280 nan 0.000 0.370 217 T N -2.932 111.626 114.554 0.006 0.000 3.085 217 T HA 0.620 4.971 4.350 0.002 0.000 0.264 217 T C 1.049 175.718 174.700 -0.052 0.000 1.019 217 T CA 0.060 62.155 62.100 -0.010 0.000 0.910 217 T CB 0.367 69.225 68.868 -0.016 0.000 1.059 217 T HN 0.651 nan 8.240 nan 0.000 0.542 218 A N 0.926 123.696 122.820 -0.084 0.000 2.567 218 A HA 0.524 4.845 4.320 0.002 0.000 0.240 218 A C 1.807 179.335 177.584 -0.092 0.000 1.053 218 A CA 0.249 52.204 52.037 -0.137 0.000 0.755 218 A CB -0.368 18.527 19.000 -0.176 0.000 0.978 218 A HN 0.530 nan 8.150 nan 0.000 0.507 219 G N 2.373 111.112 108.800 -0.100 0.000 2.450 219 G HA2 -0.055 3.906 3.960 0.002 0.000 0.220 219 G HA3 -0.055 3.906 3.960 0.002 0.000 0.220 219 G C 1.357 176.241 174.900 -0.028 0.000 1.130 219 G CA 1.186 46.257 45.100 -0.048 0.000 0.760 219 G HN 1.205 nan 8.290 nan 0.000 0.557 220 G N 0.741 109.515 108.800 -0.043 0.000 2.470 220 G HA2 -0.101 3.860 3.960 0.002 0.000 0.220 220 G HA3 -0.101 3.860 3.960 0.002 0.000 0.220 220 G C 1.682 176.558 174.900 -0.041 0.000 1.121 220 G CA 0.461 45.543 45.100 -0.031 0.000 0.766 220 G HN 0.451 nan 8.290 nan 0.000 0.553 221 L N 0.429 121.633 121.223 -0.031 0.000 2.275 221 L HA 0.009 4.350 4.340 0.002 0.000 0.215 221 L C 3.297 180.175 176.870 0.014 0.000 1.119 221 L CA 0.602 55.445 54.840 0.004 0.000 0.790 221 L CB -0.329 41.748 42.059 0.030 0.000 0.919 221 L HN 0.299 nan 8.230 nan 0.000 0.443 222 A N 0.506 123.329 122.820 0.005 0.000 1.908 222 A HA -0.215 4.106 4.320 0.002 0.000 0.218 222 A C 2.369 179.955 177.584 0.003 0.000 1.181 222 A CA 2.406 54.447 52.037 0.007 0.000 0.627 222 A CB -0.752 18.250 19.000 0.004 0.000 0.818 222 A HN 0.499 nan 8.150 nan 0.000 0.445 223 T N -3.737 110.816 114.554 -0.001 0.000 3.044 223 T HA 0.130 4.481 4.350 0.002 0.000 0.250 223 T C 0.294 174.982 174.700 -0.020 0.000 1.081 223 T CA 0.094 62.186 62.100 -0.014 0.000 1.040 223 T CB -0.064 68.795 68.868 -0.016 0.000 0.962 223 T HN 0.236 nan 8.240 nan 0.000 0.506 224 N N 2.287 120.978 118.700 -0.015 0.000 2.696 224 N HA 0.289 5.030 4.740 0.002 0.000 0.246 224 N C 0.380 175.964 175.510 0.124 0.000 1.057 224 N CA -0.047 52.998 53.050 -0.008 0.000 0.867 224 N CB 1.712 40.053 38.487 -0.243 0.000 1.141 224 N HN 0.450 nan 8.380 nan 0.000 0.517 225 S N -0.590 115.194 115.700 0.141 0.000 2.535 225 S HA 0.192 4.663 4.470 0.002 0.000 0.214 225 S C 1.007 175.711 174.600 0.175 0.000 0.980 225 S CA -0.496 57.786 58.200 0.137 0.000 0.907 225 S CB 0.210 63.452 63.200 0.070 0.000 0.790 225 S HN 0.489 nan 8.310 nan 0.000 0.510 226 A N 3.761 126.726 122.820 0.242 0.000 2.587 226 A HA 0.300 4.621 4.320 0.002 0.000 0.233 226 A C -0.462 177.189 177.584 0.111 0.000 1.049 226 A CA -0.694 51.434 52.037 0.153 0.000 0.754 226 A CB -0.032 19.042 19.000 0.122 0.000 0.977 226 A HN 0.372 nan 8.150 nan 0.000 0.509 227 P HA -0.112 nan 4.420 nan 0.000 0.222 227 P C 1.378 178.787 177.300 0.182 0.000 1.147 227 P CA 1.112 64.261 63.100 0.082 0.000 0.790 227 P CB -0.008 31.657 31.700 -0.058 0.000 0.780 228 V N -0.720 119.287 119.914 0.156 0.000 2.594 228 V HA -0.217 3.904 4.120 0.002 0.000 0.253 228 V C 1.794 177.990 176.094 0.170 0.000 1.069 228 V CA 1.635 63.991 62.300 0.094 0.000 1.082 228 V CB -1.418 30.273 31.823 -0.219 0.000 0.680 228 V HN -0.034 nan 8.190 nan 0.000 0.469 229 Y N 0.455 120.953 120.300 0.329 0.000 2.578 229 Y HA 0.130 4.681 4.550 0.002 0.000 0.297 229 Y C 2.144 178.172 175.900 0.213 0.000 1.176 229 Y CA 0.498 58.699 58.100 0.168 0.000 1.315 229 Y CB -0.368 38.078 38.460 -0.023 0.000 1.031 229 Y HN 0.306 nan 8.280 nan 0.000 0.524 230 K N -0.676 119.924 120.400 0.334 0.000 2.374 230 K HA 0.136 4.457 4.320 0.002 0.000 0.196 230 K C 0.283 177.087 176.600 0.340 0.000 1.023 230 K CA -0.122 56.342 56.287 0.295 0.000 1.103 230 K CB 0.255 32.856 32.500 0.168 0.000 0.848 230 K HN 0.094 nan 8.250 nan 0.000 0.528 231 M N 2.297 122.156 119.600 0.432 0.000 2.245 231 M HA 0.110 4.592 4.480 0.002 0.000 0.344 231 M C -2.297 174.226 176.300 0.373 0.000 1.170 231 M CA -2.194 53.303 55.300 0.329 0.000 1.135 231 M CB -0.341 32.381 32.600 0.203 0.000 1.574 231 M HN -0.152 nan 8.290 nan 0.000 0.452 232 P HA -0.043 nan 4.420 nan 0.000 0.275 232 P C 0.649 178.072 177.300 0.204 0.000 1.227 232 P CA -0.160 63.074 63.100 0.223 0.000 0.781 232 P CB 0.433 32.207 31.700 0.122 0.000 0.906 233 W N 4.084 125.441 121.300 0.096 0.000 2.325 233 W HA -0.148 4.513 4.660 0.002 0.000 0.299 233 W C 1.482 177.957 176.519 -0.073 0.000 1.215 233 W CA 2.261 59.608 57.345 0.003 0.000 1.244 233 W CB -0.898 28.483 29.460 -0.130 0.000 1.140 233 W HN 0.502 nan 8.180 nan 0.000 0.523 234 G N -0.184 108.656 108.800 0.067 0.000 2.509 234 G HA2 -0.182 3.780 3.960 0.002 0.000 0.218 234 G HA3 -0.182 3.780 3.960 0.002 0.000 0.218 234 G C 1.359 176.167 174.900 -0.153 0.000 1.124 234 G CA 1.457 46.535 45.100 -0.037 0.000 0.776 234 G HN 0.313 nan 8.290 nan 0.000 0.547 235 T N 0.377 114.837 114.554 -0.156 0.000 2.953 235 T HA 0.062 4.413 4.350 0.002 0.000 0.247 235 T C 2.306 176.830 174.700 -0.293 0.000 1.029 235 T CA 0.795 62.771 62.100 -0.207 0.000 1.144 235 T CB -0.080 68.702 68.868 -0.144 0.000 0.870 235 T HN 0.115 nan 8.240 nan 0.000 0.446 236 M N 0.857 120.249 119.600 -0.347 0.000 2.117 236 M HA -0.047 4.435 4.480 0.002 0.000 0.262 236 M C 2.055 178.098 176.300 -0.427 0.000 1.065 236 M CA 1.531 56.577 55.300 -0.424 0.000 1.114 236 M CB -0.414 31.631 32.600 -0.926 0.000 1.361 236 M HN 0.297 nan 8.290 nan 0.000 0.408 237 H N 0.259 118.869 119.070 -0.766 0.000 2.270 237 H HA -0.035 4.523 4.556 0.002 0.000 0.299 237 H C -1.070 173.986 175.328 -0.452 0.000 1.077 237 H CA 2.215 57.777 56.048 -0.809 0.000 1.294 237 H CB -1.467 27.397 29.762 -1.496 0.000 1.371 237 H HN 0.214 nan 8.280 nan 0.000 0.491 238 P HA -0.069 nan 4.420 nan 0.000 0.221 238 P C 1.209 178.259 177.300 -0.416 0.000 1.150 238 P CA 1.648 64.454 63.100 -0.490 0.000 0.800 238 P CB -0.006 31.484 31.700 -0.350 0.000 0.787 239 T N -0.379 113.902 114.554 -0.455 0.000 2.915 239 T HA -0.080 4.271 4.350 0.002 0.000 0.269 239 T C 1.752 176.104 174.700 -0.581 0.000 1.071 239 T CA 1.714 63.445 62.100 -0.615 0.000 1.132 239 T CB -1.121 67.175 68.868 -0.952 0.000 0.878 239 T HN 0.195 nan 8.240 nan 0.000 0.479 240 T N 1.804 116.172 114.554 -0.310 0.000 2.778 240 T HA -0.068 4.284 4.350 0.002 0.000 0.269 240 T C 1.624 176.203 174.700 -0.202 0.000 1.050 240 T CA 0.857 62.929 62.100 -0.046 0.000 1.137 240 T CB -0.183 68.674 68.868 -0.019 0.000 0.860 240 T HN 0.194 nan 8.240 nan 0.000 0.468 241 I N 0.252 120.639 120.570 -0.306 0.000 2.729 241 I HA 0.123 4.294 4.170 0.002 0.000 0.256 241 I C 2.500 178.557 176.117 -0.100 0.000 1.115 241 I CA 0.527 61.623 61.300 -0.339 0.000 1.446 241 I CB -0.855 36.977 38.000 -0.279 0.000 1.176 241 I HN 0.050 nan 8.210 nan 0.000 0.446 242 S N 1.004 116.623 115.700 -0.134 0.000 2.368 242 S HA -0.157 4.314 4.470 0.002 0.000 0.225 242 S C 2.231 176.841 174.600 0.017 0.000 1.030 242 S CA 1.367 59.526 58.200 -0.069 0.000 0.999 242 S CB -0.429 62.676 63.200 -0.158 0.000 0.844 242 S HN 0.502 nan 8.310 nan 0.000 0.459 243 A N 2.539 125.343 122.820 -0.027 0.000 1.851 243 A HA -0.049 4.272 4.320 0.002 0.000 0.216 243 A C 0.002 177.714 177.584 0.213 0.000 1.195 243 A CA 1.551 53.702 52.037 0.189 0.000 0.622 243 A CB -1.863 17.230 19.000 0.154 0.000 0.831 243 A HN 0.431 nan 8.150 nan 0.000 0.444 244 P HA -0.129 nan 4.420 nan 0.000 0.218 244 P C 1.457 178.898 177.300 0.235 0.000 1.148 244 P CA 1.009 64.222 63.100 0.190 0.000 0.822 244 P CB -0.205 31.639 31.700 0.239 0.000 0.784 245 I N -0.761 119.955 120.570 0.244 0.000 2.202 245 I HA -0.189 3.982 4.170 0.002 0.000 0.242 245 I C 2.447 178.666 176.117 0.170 0.000 1.091 245 I CA 1.173 62.600 61.300 0.210 0.000 1.368 245 I CB -0.798 37.308 38.000 0.177 0.000 1.058 245 I HN -0.198 nan 8.210 nan 0.000 0.410 246 V N 1.201 121.230 119.914 0.191 0.000 2.282 246 V HA -0.281 3.840 4.120 0.002 0.000 0.249 246 V C 2.622 178.875 176.094 0.265 0.000 1.057 246 V CA 2.298 64.739 62.300 0.236 0.000 1.032 246 V CB -1.641 30.413 31.823 0.386 0.000 0.645 246 V HN 0.604 nan 8.190 nan 0.000 0.447 247 G N -0.619 108.301 108.800 0.200 0.000 2.442 247 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 247 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 247 G C 1.596 176.622 174.900 0.209 0.000 1.141 247 G CA 1.213 46.400 45.100 0.144 0.000 0.763 247 G HN 0.475 nan 8.290 nan 0.000 0.554 248 M N 0.811 120.553 119.600 0.236 0.000 2.267 248 M HA -0.003 4.478 4.480 0.002 0.000 0.263 248 M C 2.951 179.336 176.300 0.142 0.000 1.063 248 M CA 1.244 56.741 55.300 0.329 0.000 1.090 248 M CB -0.171 32.637 32.600 0.347 0.000 1.392 248 M HN 0.316 nan 8.290 nan 0.000 0.422 249 A N -0.502 122.371 122.820 0.088 0.000 1.930 249 A HA -0.145 4.176 4.320 0.002 0.000 0.217 249 A C 1.762 179.277 177.584 -0.115 0.000 1.175 249 A CA 1.217 53.239 52.037 -0.025 0.000 0.627 249 A CB -0.950 18.010 19.000 -0.066 0.000 0.815 249 A HN 0.471 nan 8.150 nan 0.000 0.443 250 Y N 0.216 120.460 120.300 -0.094 0.000 2.256 250 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 250 Y C 2.650 178.437 175.900 -0.189 0.000 1.155 250 Y CA 1.114 59.148 58.100 -0.111 0.000 1.203 250 Y CB -0.512 37.859 38.460 -0.148 0.000 0.980 250 Y HN 0.356 nan 8.280 nan 0.000 0.530 251 G N -1.037 107.594 108.800 -0.282 0.000 2.411 251 G HA2 -0.090 3.871 3.960 0.002 0.000 0.213 251 G HA3 -0.090 3.871 3.960 0.002 0.000 0.213 251 G C 1.892 176.134 174.900 -1.097 0.000 1.166 251 G CA 0.632 45.172 45.100 -0.934 0.000 0.802 251 G HN 0.430 nan 8.290 nan 0.000 0.533 252 A N 0.117 122.479 122.820 -0.764 0.000 1.902 252 A HA -0.068 4.253 4.320 0.002 0.000 0.217 252 A C 2.190 179.723 177.584 -0.086 0.000 1.181 252 A CA 1.689 53.562 52.037 -0.274 0.000 0.623 252 A CB -0.689 18.305 19.000 -0.010 0.000 0.818 252 A HN 0.459 nan 8.150 nan 0.000 0.443 253 Y N 0.374 120.574 120.300 -0.168 0.000 2.242 253 Y HA -0.034 4.517 4.550 0.002 0.000 0.291 253 Y C 2.555 178.452 175.900 -0.004 0.000 1.137 253 Y CA 1.254 59.311 58.100 -0.071 0.000 1.181 253 Y CB -0.286 38.103 38.460 -0.118 0.000 0.989 253 Y HN 0.300 nan 8.280 nan 0.000 0.527 254 A N -0.047 122.759 122.820 -0.024 0.000 1.970 254 A HA 0.089 4.410 4.320 0.002 0.000 0.216 254 A C 2.321 179.859 177.584 -0.078 0.000 1.170 254 A CA 1.056 53.064 52.037 -0.048 0.000 0.645 254 A CB -1.224 17.784 19.000 0.014 0.000 0.816 254 A HN 0.521 nan 8.150 nan 0.000 0.447 255 A N -0.601 122.167 122.820 -0.086 0.000 2.024 255 A HA -0.194 4.127 4.320 0.002 0.000 0.220 255 A C 1.941 179.522 177.584 -0.004 0.000 1.164 255 A CA 2.103 54.131 52.037 -0.015 0.000 0.643 255 A CB -0.741 18.279 19.000 0.033 0.000 0.806 255 A HN 0.827 nan 8.150 nan 0.000 0.451 256 H N -1.073 117.910 119.070 -0.146 0.000 2.415 256 H HA 0.054 4.611 4.556 0.002 0.000 0.297 256 H C 1.713 176.947 175.328 -0.158 0.000 1.048 256 H CA 1.435 57.398 56.048 -0.142 0.000 1.365 256 H CB -0.044 29.607 29.762 -0.184 0.000 1.421 256 H HN 0.095 nan 8.280 nan 0.000 0.533 257 V N 0.841 120.554 119.914 -0.333 0.000 2.223 257 V HA -0.214 3.907 4.120 0.002 0.000 0.244 257 V C 1.174 177.173 176.094 -0.159 0.000 1.045 257 V CA 1.877 64.002 62.300 -0.290 0.000 1.000 257 V CB -0.644 31.041 31.823 -0.230 0.000 0.635 257 V HN 0.496 nan 8.190 nan 0.000 0.445 258 E N 0.496 120.648 120.200 -0.080 0.000 1.855 258 E HA 0.141 4.492 4.350 0.002 0.000 0.259 258 E C -0.211 176.426 176.600 0.062 0.000 1.229 258 E CA 0.448 56.839 56.400 -0.016 0.000 1.042 258 E CB -0.715 28.989 29.700 0.006 0.000 1.079 258 E HN 0.692 nan 8.360 nan 0.000 0.434 285 E N 1.977 122.179 120.200 0.003 0.000 2.489 285 E HA 0.528 4.879 4.350 0.002 0.000 0.193 285 E C 1.443 178.015 176.600 -0.046 0.000 1.057 285 E CA 0.763 57.152 56.400 -0.018 0.000 0.866 285 E CB -0.227 29.464 29.700 -0.016 0.000 0.916 285 E HN 0.649 nan 8.360 nan 0.000 0.500 286 A N 1.769 124.570 122.820 -0.032 0.000 1.841 286 A HA -0.114 4.208 4.320 0.002 0.000 0.216 286 A C 2.424 179.883 177.584 -0.208 0.000 1.199 286 A CA 1.997 53.998 52.037 -0.059 0.000 0.621 286 A CB -1.116 17.905 19.000 0.034 0.000 0.835 286 A HN 0.349 nan 8.150 nan 0.000 0.445 287 A N -0.163 122.442 122.820 -0.359 0.000 1.986 287 A HA -0.148 4.173 4.320 0.002 0.000 0.220 287 A C 2.462 179.803 177.584 -0.405 0.000 1.171 287 A CA 2.779 54.379 52.037 -0.728 0.000 0.640 287 A CB -0.797 17.720 19.000 -0.805 0.000 0.811 287 A HN 1.128 nan 8.150 nan 0.000 0.451 288 S N -1.433 114.133 115.700 -0.223 0.000 2.483 288 S HA -0.014 4.457 4.470 0.002 0.000 0.221 288 S C 1.257 175.795 174.600 -0.103 0.000 1.030 288 S CA 0.754 58.874 58.200 -0.134 0.000 0.925 288 S CB -0.197 62.956 63.200 -0.078 0.000 0.795 288 S HN 0.393 nan 8.310 nan 0.000 0.511 289 D N 2.087 122.423 120.400 -0.107 0.000 2.178 289 D HA 0.069 4.710 4.640 0.002 0.000 0.201 289 D C 1.769 178.010 176.300 -0.097 0.000 0.980 289 D CA 0.859 54.811 54.000 -0.080 0.000 0.842 289 D CB -0.245 40.516 40.800 -0.065 0.000 0.948 289 D HN 0.463 nan 8.370 nan 0.000 0.472 290 I N 0.561 121.021 120.570 -0.183 0.000 2.233 290 I HA -0.193 3.978 4.170 0.002 0.000 0.243 290 I C 2.204 178.230 176.117 -0.151 0.000 1.093 290 I CA 0.891 62.038 61.300 -0.255 0.000 1.380 290 I CB -0.142 37.541 38.000 -0.528 0.000 1.067 290 I HN -0.069 nan 8.210 nan 0.000 0.413 291 D N 1.164 121.481 120.400 -0.139 0.000 2.116 291 D HA -0.224 4.417 4.640 0.002 0.000 0.193 291 D C 2.158 178.531 176.300 0.121 0.000 0.998 291 D CA 1.864 55.905 54.000 0.068 0.000 0.836 291 D CB 0.219 41.025 40.800 0.011 0.000 0.951 291 D HN 0.360 nan 8.370 nan 0.000 0.449 292 A N 0.755 123.596 122.820 0.035 0.000 1.969 292 A HA 0.018 4.339 4.320 0.002 0.000 0.218 292 A C 2.303 179.905 177.584 0.029 0.000 1.169 292 A CA 1.877 53.929 52.037 0.025 0.000 0.635 292 A CB -0.446 18.550 19.000 -0.006 0.000 0.810 292 A HN 0.299 nan 8.150 nan 0.000 0.445 293 A N -1.050 121.795 122.820 0.042 0.000 1.873 293 A HA -0.150 4.171 4.320 0.002 0.000 0.215 293 A C 2.108 179.752 177.584 0.100 0.000 1.186 293 A CA 1.243 53.306 52.037 0.043 0.000 0.616 293 A CB -0.947 18.077 19.000 0.040 0.000 0.823 293 A HN 0.830 nan 8.150 nan 0.000 0.442 294 W N 1.036 122.349 121.300 0.022 0.000 2.317 294 W HA -0.228 4.433 4.660 0.002 0.000 0.318 294 W C 2.315 178.842 176.519 0.014 0.000 1.227 294 W CA 2.079 59.457 57.345 0.055 0.000 1.269 294 W CB -0.299 29.264 29.460 0.171 0.000 1.155 294 W HN 0.329 nan 8.180 nan 0.000 0.484 295 R N -0.036 120.459 120.500 -0.008 0.000 2.091 295 R HA -0.240 4.101 4.340 0.002 0.000 0.238 295 R C 2.393 178.573 176.300 -0.199 0.000 1.136 295 R CA 1.929 57.956 56.100 -0.122 0.000 0.959 295 R CB -0.937 29.366 30.300 0.004 0.000 0.856 295 R HN 0.384 nan 8.270 nan 0.000 0.437 296 Q N 0.807 120.520 119.800 -0.146 0.000 2.030 296 Q HA -0.204 4.138 4.340 0.002 0.000 0.204 296 Q C 2.173 178.032 176.000 -0.234 0.000 0.986 296 Q CA 1.528 57.240 55.803 -0.152 0.000 0.843 296 Q CB -0.069 28.607 28.738 -0.102 0.000 0.904 296 Q HN 0.218 nan 8.270 nan 0.000 0.420 297 L N 0.301 121.341 121.223 -0.305 0.000 1.994 297 L HA -0.149 4.192 4.340 0.002 0.000 0.208 297 L C 2.216 178.786 176.870 -0.500 0.000 1.071 297 L CA 1.612 56.223 54.840 -0.382 0.000 0.745 297 L CB -0.497 41.327 42.059 -0.392 0.000 0.892 297 L HN 0.355 nan 8.230 nan 0.000 0.431 298 I N -0.327 119.796 120.570 -0.745 0.000 2.617 298 I HA -0.041 4.131 4.170 0.002 0.000 0.256 298 I C 2.252 178.158 176.117 -0.351 0.000 1.167 298 I CA 1.170 62.074 61.300 -0.660 0.000 1.469 298 I CB -0.615 36.777 38.000 -1.012 0.000 1.098 298 I HN 0.318 nan 8.210 nan 0.000 0.436 299 G N 0.163 108.784 108.800 -0.300 0.000 2.469 299 G HA2 -0.332 3.629 3.960 0.002 0.000 0.219 299 G HA3 -0.332 3.629 3.960 0.002 0.000 0.219 299 G C 1.459 176.279 174.900 -0.134 0.000 1.150 299 G CA 1.345 46.343 45.100 -0.170 0.000 0.763 299 G HN 0.494 nan 8.290 nan 0.000 0.561 300 N N -0.219 118.384 118.700 -0.161 0.000 2.188 300 N HA -0.067 4.674 4.740 0.002 0.000 0.184 300 N C 2.177 177.626 175.510 -0.102 0.000 1.018 300 N CA 0.879 53.851 53.050 -0.129 0.000 0.858 300 N CB -0.042 38.351 38.487 -0.157 0.000 0.989 300 N HN 0.198 nan 8.380 nan 0.000 0.426 301 V N 0.897 120.738 119.914 -0.123 0.000 2.295 301 V HA -0.231 3.890 4.120 0.002 0.000 0.246 301 V C 2.441 178.546 176.094 0.018 0.000 1.049 301 V CA 2.112 64.382 62.300 -0.051 0.000 1.024 301 V CB -0.686 31.122 31.823 -0.024 0.000 0.648 301 V HN 0.461 nan 8.190 nan 0.000 0.447 302 S N -0.441 115.259 115.700 0.001 0.000 2.395 302 S HA -0.181 4.290 4.470 0.002 0.000 0.225 302 S C 1.635 176.274 174.600 0.064 0.000 1.027 302 S CA 1.194 59.433 58.200 0.065 0.000 0.965 302 S CB -0.492 62.730 63.200 0.037 0.000 0.812 302 S HN 0.525 nan 8.310 nan 0.000 0.482 303 D N 1.975 122.381 120.400 0.010 0.000 2.116 303 D HA -0.097 4.544 4.640 0.002 0.000 0.193 303 D C 2.072 178.380 176.300 0.014 0.000 0.998 303 D CA 1.561 55.561 54.000 0.001 0.000 0.836 303 D CB -0.396 40.389 40.800 -0.025 0.000 0.951 303 D HN 0.631 nan 8.370 nan 0.000 0.449 304 E N -0.699 119.516 120.200 0.025 0.000 2.031 304 E HA -0.201 4.150 4.350 0.002 0.000 0.193 304 E C 2.038 178.687 176.600 0.083 0.000 0.994 304 E CA 0.689 57.114 56.400 0.041 0.000 0.800 304 E CB -0.231 29.491 29.700 0.037 0.000 0.752 304 E HN 0.331 nan 8.360 nan 0.000 0.447 305 Y N 1.052 121.342 120.300 -0.016 0.000 2.274 305 Y HA -0.178 4.373 4.550 0.002 0.000 0.290 305 Y C 2.084 177.977 175.900 -0.012 0.000 1.145 305 Y CA 1.146 59.239 58.100 -0.012 0.000 1.203 305 Y CB -0.275 38.175 38.460 -0.017 0.000 0.984 305 Y HN -0.003 nan 8.280 nan 0.000 0.533 306 A N -0.173 122.622 122.820 -0.043 0.000 1.930 306 A HA -0.106 4.215 4.320 0.002 0.000 0.217 306 A C 2.241 179.745 177.584 -0.134 0.000 1.175 306 A CA 1.559 53.531 52.037 -0.108 0.000 0.627 306 A CB -0.956 18.031 19.000 -0.022 0.000 0.815 306 A HN 0.520 nan 8.150 nan 0.000 0.443 307 L N -0.629 120.541 121.223 -0.088 0.000 2.056 307 L HA -0.145 4.196 4.340 0.002 0.000 0.207 307 L C 2.503 179.310 176.870 -0.107 0.000 1.078 307 L CA 0.910 55.704 54.840 -0.076 0.000 0.749 307 L CB -0.494 41.541 42.059 -0.039 0.000 0.901 307 L HN 0.369 nan 8.230 nan 0.000 0.433 308 L N -0.366 120.775 121.223 -0.137 0.000 2.027 308 L HA -0.147 4.194 4.340 0.002 0.000 0.206 308 L C 2.788 179.525 176.870 -0.222 0.000 1.074 308 L CA 1.122 55.875 54.840 -0.145 0.000 0.745 308 L CB -0.821 41.180 42.059 -0.097 0.000 0.898 308 L HN 0.209 nan 8.230 nan 0.000 0.433 309 A N -0.046 122.533 122.820 -0.401 0.000 2.178 309 A HA -0.012 4.309 4.320 0.002 0.000 0.218 309 A C 2.040 179.512 177.584 -0.187 0.000 1.157 309 A CA 1.523 53.345 52.037 -0.359 0.000 0.689 309 A CB -0.501 18.175 19.000 -0.539 0.000 0.787 309 A HN 0.414 nan 8.150 nan 0.000 0.465 310 A N -1.665 121.067 122.820 -0.147 0.000 2.500 310 A HA 0.473 4.794 4.320 0.002 0.000 0.267 310 A C 1.516 179.056 177.584 -0.073 0.000 1.290 310 A CA 0.798 52.780 52.037 -0.091 0.000 0.928 310 A CB -0.920 18.035 19.000 -0.076 0.000 1.066 310 A HN 1.721 nan 8.150 nan 0.000 0.516 311 G N 0.396 109.148 108.800 -0.081 0.000 2.296 311 G HA2 -0.302 3.659 3.960 0.002 0.000 0.282 311 G HA3 -0.302 3.659 3.960 0.002 0.000 0.282 311 G C 0.203 175.069 174.900 -0.057 0.000 1.014 311 G CA 1.085 46.146 45.100 -0.064 0.000 0.812 311 G HN 0.632 nan 8.290 nan 0.000 0.508 312 K N -0.226 120.139 120.400 -0.059 0.000 2.106 312 K HA 0.511 4.832 4.320 0.002 0.000 0.246 312 K C 0.471 177.044 176.600 -0.045 0.000 0.987 312 K CA -0.702 55.558 56.287 -0.045 0.000 0.904 312 K CB 1.281 33.758 32.500 -0.038 0.000 1.071 312 K HN 0.348 nan 8.250 nan 0.000 0.453 313 E N 0.977 121.157 120.200 -0.032 0.000 2.319 313 E HA 0.186 4.537 4.350 0.002 0.000 0.268 313 E C -0.503 176.099 176.600 0.003 0.000 1.050 313 E CA -0.407 55.979 56.400 -0.023 0.000 0.878 313 E CB 0.975 30.667 29.700 -0.014 0.000 1.066 313 E HN 0.291 nan 8.360 nan 0.000 0.406 314 I N 4.107 124.692 120.570 0.025 0.000 2.352 314 I HA 0.157 4.328 4.170 0.002 0.000 0.290 314 I C -2.022 174.132 176.117 0.062 0.000 1.036 314 I CA -2.018 59.305 61.300 0.038 0.000 1.336 314 I CB 0.568 38.600 38.000 0.052 0.000 1.407 314 I HN 0.207 nan 8.210 nan 0.000 0.497 315 P HA -0.002 nan 4.420 nan 0.000 0.268 315 P C 0.565 177.929 177.300 0.108 0.000 1.204 315 P CA -0.171 62.978 63.100 0.082 0.000 0.768 315 P CB 0.466 32.198 31.700 0.053 0.000 0.842 316 F N 3.200 123.163 119.950 0.021 0.000 2.085 316 F HA -0.304 4.224 4.527 0.002 0.000 0.299 316 F C 2.224 178.029 175.800 0.008 0.000 1.096 316 F CA 2.217 60.229 58.000 0.019 0.000 1.227 316 F CB -0.168 38.843 39.000 0.019 0.000 0.983 316 F HN 0.443 nan 8.300 nan 0.000 0.482 317 E N 0.536 120.792 120.200 0.093 0.000 2.130 317 E HA -0.276 4.076 4.350 0.002 0.000 0.196 317 E C 2.154 178.692 176.600 -0.103 0.000 0.998 317 E CA 1.732 58.131 56.400 -0.002 0.000 0.806 317 E CB -0.733 29.000 29.700 0.056 0.000 0.738 317 E HN 0.503 nan 8.360 nan 0.000 0.459 318 L N 1.233 122.407 121.223 -0.082 0.000 2.044 318 L HA -0.054 4.287 4.340 0.002 0.000 0.205 318 L C 2.567 179.348 176.870 -0.148 0.000 1.075 318 L CA 1.726 56.511 54.840 -0.090 0.000 0.747 318 L CB -0.531 41.498 42.059 -0.049 0.000 0.903 318 L HN -0.017 nan 8.230 nan 0.000 0.435 319 R N -0.508 119.875 120.500 -0.194 0.000 2.096 319 R HA -0.083 4.258 4.340 0.002 0.000 0.235 319 R C 2.260 178.364 176.300 -0.327 0.000 1.127 319 R CA 1.281 57.239 56.100 -0.237 0.000 0.968 319 R CB -0.643 29.523 30.300 -0.223 0.000 0.861 319 R HN 0.515 nan 8.270 nan 0.000 0.440 320 A N 1.013 123.546 122.820 -0.478 0.000 1.898 320 A HA -0.153 4.168 4.320 0.002 0.000 0.216 320 A C 2.113 179.565 177.584 -0.220 0.000 1.181 320 A CA 1.085 52.877 52.037 -0.409 0.000 0.620 320 A CB -0.430 18.290 19.000 -0.466 0.000 0.819 320 A HN 0.158 nan 8.150 nan 0.000 0.442 321 R N -0.300 120.093 120.500 -0.179 0.000 2.073 321 R HA -0.134 4.207 4.340 0.002 0.000 0.234 321 R C 2.353 178.573 176.300 -0.134 0.000 1.134 321 R CA 1.520 57.543 56.100 -0.128 0.000 0.952 321 R CB -0.474 29.764 30.300 -0.104 0.000 0.850 321 R HN 0.458 nan 8.270 nan 0.000 0.433 322 A N 1.368 124.097 122.820 -0.151 0.000 1.902 322 A HA -0.152 4.170 4.320 0.002 0.000 0.217 322 A C 2.202 179.686 177.584 -0.165 0.000 1.181 322 A CA 1.050 52.991 52.037 -0.160 0.000 0.623 322 A CB -0.451 18.451 19.000 -0.163 0.000 0.818 322 A HN 0.224 nan 8.150 nan 0.000 0.443 323 R N 0.088 120.489 120.500 -0.165 0.000 2.080 323 R HA -0.197 4.144 4.340 0.002 0.000 0.236 323 R C 2.385 178.608 176.300 -0.128 0.000 1.137 323 R CA 2.020 58.030 56.100 -0.150 0.000 0.943 323 R CB -0.665 29.549 30.300 -0.143 0.000 0.846 323 R HN 0.825 nan 8.270 nan 0.000 0.431 324 R N 0.428 120.858 120.500 -0.116 0.000 2.152 324 R HA -0.067 4.274 4.340 0.002 0.000 0.232 324 R C 1.078 177.322 176.300 -0.094 0.000 1.117 324 R CA 1.855 57.900 56.100 -0.093 0.000 0.981 324 R CB -0.278 29.977 30.300 -0.076 0.000 0.870 324 R HN 0.053 nan 8.270 nan 0.000 0.451 325 D N 0.415 120.749 120.400 -0.110 0.000 2.347 325 D HA -0.052 4.589 4.640 0.002 0.000 0.213 325 D C 1.644 177.872 176.300 -0.120 0.000 0.985 325 D CA 0.424 54.358 54.000 -0.110 0.000 0.879 325 D CB 0.030 40.756 40.800 -0.123 0.000 0.919 325 D HN 0.247 nan 8.370 nan 0.000 0.526 326 Q N 0.443 120.162 119.800 -0.135 0.000 2.045 326 Q HA -0.130 4.212 4.340 0.002 0.000 0.206 326 Q C 2.512 178.451 176.000 -0.103 0.000 0.991 326 Q CA 1.386 57.105 55.803 -0.140 0.000 0.851 326 Q CB -0.879 27.763 28.738 -0.160 0.000 0.911 326 Q HN 0.431 nan 8.270 nan 0.000 0.418 327 V N -1.154 118.707 119.914 -0.089 0.000 2.488 327 V HA -0.132 3.989 4.120 0.002 0.000 0.246 327 V C 2.237 178.299 176.094 -0.055 0.000 1.046 327 V CA 1.267 63.527 62.300 -0.067 0.000 1.053 327 V CB -0.505 31.282 31.823 -0.061 0.000 0.679 327 V HN 0.172 nan 8.190 nan 0.000 0.458 328 R N 1.280 121.745 120.500 -0.059 0.000 2.091 328 R HA -0.031 4.310 4.340 0.002 0.000 0.238 328 R C 2.553 178.826 176.300 -0.045 0.000 1.136 328 R CA 1.758 57.829 56.100 -0.049 0.000 0.959 328 R CB -0.781 29.487 30.300 -0.052 0.000 0.856 328 R HN 0.634 nan 8.270 nan 0.000 0.437 329 A N 0.824 123.611 122.820 -0.055 0.000 1.898 329 A HA -0.125 4.197 4.320 0.002 0.000 0.214 329 A C 2.318 179.890 177.584 -0.021 0.000 1.183 329 A CA 1.726 53.739 52.037 -0.039 0.000 0.622 329 A CB -0.813 18.152 19.000 -0.059 0.000 0.824 329 A HN 0.487 nan 8.150 nan 0.000 0.444 330 T N -2.696 111.840 114.554 -0.030 0.000 2.867 330 T HA 0.060 4.411 4.350 0.002 0.000 0.268 330 T C 1.859 176.538 174.700 -0.035 0.000 1.057 330 T CA 1.523 63.610 62.100 -0.020 0.000 1.136 330 T CB -0.705 68.151 68.868 -0.021 0.000 0.874 330 T HN 0.363 nan 8.240 nan 0.000 0.466 331 G N 1.482 110.261 108.800 -0.036 0.000 2.433 331 G HA2 -0.149 3.813 3.960 0.002 0.000 0.216 331 G HA3 -0.149 3.813 3.960 0.002 0.000 0.216 331 G C 1.912 176.799 174.900 -0.022 0.000 1.186 331 G CA 0.266 45.347 45.100 -0.030 0.000 0.779 331 G HN 0.429 nan 8.290 nan 0.000 0.543 332 R N 0.467 120.955 120.500 -0.021 0.000 2.083 332 R HA -0.081 4.260 4.340 0.002 0.000 0.237 332 R C 3.003 179.290 176.300 -0.022 0.000 1.137 332 R CA 1.588 57.677 56.100 -0.019 0.000 0.951 332 R CB -0.568 29.720 30.300 -0.021 0.000 0.851 332 R HN 0.354 nan 8.270 nan 0.000 0.434 333 S N 1.072 116.759 115.700 -0.022 0.000 2.359 333 S HA -0.118 4.353 4.470 0.002 0.000 0.224 333 S C 2.028 176.611 174.600 -0.028 0.000 1.035 333 S CA 1.170 59.354 58.200 -0.027 0.000 1.018 333 S CB -0.194 63.007 63.200 0.001 0.000 0.876 333 S HN 0.238 nan 8.310 nan 0.000 0.448 334 I N 1.535 122.075 120.570 -0.050 0.000 2.439 334 I HA -0.141 4.030 4.170 0.002 0.000 0.251 334 I C 2.603 178.725 176.117 0.007 0.000 1.139 334 I CA 0.810 62.054 61.300 -0.093 0.000 1.438 334 I CB -0.397 37.460 38.000 -0.240 0.000 1.085 334 I HN 0.259 nan 8.210 nan 0.000 0.427 335 A N 0.041 122.875 122.820 0.023 0.000 1.902 335 A HA -0.205 4.116 4.320 0.002 0.000 0.217 335 A C 2.480 180.105 177.584 0.067 0.000 1.181 335 A CA 2.218 54.291 52.037 0.061 0.000 0.623 335 A CB -0.714 18.307 19.000 0.036 0.000 0.818 335 A HN 0.371 nan 8.150 nan 0.000 0.443 336 S N -0.221 115.498 115.700 0.031 0.000 2.368 336 S HA -0.099 4.372 4.470 0.002 0.000 0.225 336 S C 1.804 176.442 174.600 0.063 0.000 1.030 336 S CA 1.434 59.647 58.200 0.021 0.000 0.999 336 S CB -0.476 62.705 63.200 -0.031 0.000 0.844 336 S HN 0.547 nan 8.310 nan 0.000 0.459 337 I N 1.712 122.337 120.570 0.092 0.000 2.226 337 I HA -0.200 3.971 4.170 0.002 0.000 0.245 337 I C 1.995 178.287 176.117 0.291 0.000 1.100 337 I CA 1.163 62.565 61.300 0.170 0.000 1.374 337 I CB -0.477 37.627 38.000 0.174 0.000 1.057 337 I HN 0.173 nan 8.210 nan 0.000 0.413 338 D N 0.625 121.227 120.400 0.337 0.000 2.117 338 D HA -0.176 4.465 4.640 0.002 0.000 0.197 338 D C 2.274 178.717 176.300 0.238 0.000 0.987 338 D CA 1.139 55.383 54.000 0.407 0.000 0.829 338 D CB -0.215 40.827 40.800 0.402 0.000 0.961 338 D HN 0.098 nan 8.370 nan 0.000 0.460 339 R N 0.275 120.860 120.500 0.141 0.000 2.083 339 R HA -0.015 4.326 4.340 0.002 0.000 0.237 339 R C 2.477 178.787 176.300 0.016 0.000 1.137 339 R CA 0.684 56.819 56.100 0.059 0.000 0.951 339 R CB -0.746 29.571 30.300 0.029 0.000 0.851 339 R HN 0.199 nan 8.270 nan 0.000 0.434 340 L N -0.868 120.361 121.223 0.010 0.000 2.046 340 L HA -0.177 4.164 4.340 0.002 0.000 0.208 340 L C 2.159 179.064 176.870 0.058 0.000 1.077 340 L CA 1.119 55.910 54.840 -0.081 0.000 0.747 340 L CB -0.526 41.489 42.059 -0.072 0.000 0.896 340 L HN 0.159 nan 8.230 nan 0.000 0.432 341 F N 1.224 121.145 119.950 -0.047 0.000 2.161 341 F HA -0.222 4.306 4.527 0.002 0.000 0.300 341 F C 2.254 177.971 175.800 -0.138 0.000 1.089 341 F CA 1.676 59.606 58.000 -0.117 0.000 1.282 341 F CB -0.229 38.608 39.000 -0.271 0.000 1.010 341 F HN 0.096 nan 8.300 nan 0.000 0.485 342 E N -0.832 119.280 120.200 -0.147 0.000 2.489 342 E HA 0.197 4.548 4.350 0.002 0.000 0.193 342 E C 0.841 177.363 176.600 -0.129 0.000 1.057 342 E CA 0.404 56.662 56.400 -0.236 0.000 0.866 342 E CB -0.016 29.608 29.700 -0.126 0.000 0.916 342 E HN 0.333 nan 8.360 nan 0.000 0.500 343 A N 0.357 123.141 122.820 -0.060 0.000 2.676 343 A HA 0.250 4.571 4.320 0.002 0.000 0.297 343 A C 0.500 178.160 177.584 0.127 0.000 1.132 343 A CA -0.372 51.671 52.037 0.010 0.000 0.972 343 A CB 0.485 19.483 19.000 -0.004 0.000 1.197 343 A HN -0.009 nan 8.150 nan 0.000 0.524 344 S N 0.303 116.043 115.700 0.068 0.000 2.741 344 S HA 0.517 4.988 4.470 0.002 0.000 0.247 344 S C 0.672 175.311 174.600 0.066 0.000 1.050 344 S CA 0.220 58.497 58.200 0.129 0.000 1.025 344 S CB 0.171 63.440 63.200 0.115 0.000 0.897 344 S HN 1.846 nan 8.310 nan 0.000 0.508 345 G N 1.380 110.197 108.800 0.029 0.000 2.814 345 G HA2 0.012 3.973 3.960 0.002 0.000 0.677 345 G HA3 0.012 3.973 3.960 0.002 0.000 0.677 345 G C 0.642 175.513 174.900 -0.049 0.000 1.429 345 G CA -0.465 44.648 45.100 0.022 0.000 0.868 345 G HN 0.590 nan 8.290 nan 0.000 0.553 346 A N -0.555 122.238 122.820 -0.045 0.000 2.015 346 A HA 0.191 4.512 4.320 0.002 0.000 0.219 346 A C 2.748 180.291 177.584 -0.068 0.000 1.163 346 A CA 2.920 54.911 52.037 -0.077 0.000 0.646 346 A CB -0.891 18.076 19.000 -0.055 0.000 0.806 346 A HN 2.566 nan 8.150 nan 0.000 0.448 347 T N -1.811 112.730 114.554 -0.022 0.000 2.897 347 T HA -0.050 4.301 4.350 0.002 0.000 0.271 347 T C 1.776 176.437 174.700 -0.064 0.000 1.084 347 T CA 1.667 63.757 62.100 -0.017 0.000 1.123 347 T CB -0.588 68.313 68.868 0.055 0.000 0.865 347 T HN 0.645 nan 8.240 nan 0.000 0.496 348 A N 1.571 124.326 122.820 -0.108 0.000 1.997 348 A HA 0.052 4.373 4.320 0.002 0.000 0.221 348 A C 2.394 179.975 177.584 -0.004 0.000 1.172 348 A CA 1.575 53.556 52.037 -0.094 0.000 0.645 348 A CB -0.846 18.006 19.000 -0.246 0.000 0.813 348 A HN 0.638 nan 8.150 nan 0.000 0.454 349 L N -0.322 120.856 121.223 -0.074 0.000 2.492 349 L HA 0.021 4.362 4.340 0.002 0.000 0.223 349 L C 1.447 178.336 176.870 0.033 0.000 1.132 349 L CA 0.250 55.081 54.840 -0.014 0.000 0.850 349 L CB -0.332 41.681 42.059 -0.078 0.000 0.966 349 L HN 0.430 nan 8.230 nan 0.000 0.454 350 S N 0.185 115.897 115.700 0.019 0.000 2.576 350 S HA 0.038 4.509 4.470 0.002 0.000 0.276 350 S C 1.277 175.901 174.600 0.040 0.000 1.339 350 S CA -0.587 57.626 58.200 0.022 0.000 1.039 350 S CB 0.747 63.953 63.200 0.011 0.000 0.902 350 S HN 0.220 nan 8.310 nan 0.000 0.516 351 N N 2.833 121.553 118.700 0.034 0.000 2.272 351 N HA -0.090 4.651 4.740 0.002 0.000 0.185 351 N C 0.934 176.461 175.510 0.028 0.000 1.014 351 N CA 0.957 54.027 53.050 0.033 0.000 0.870 351 N CB -0.337 38.164 38.487 0.023 0.000 0.975 351 N HN 0.639 nan 8.380 nan 0.000 0.433 352 E N 0.002 120.217 120.200 0.024 0.000 2.511 352 E HA 0.172 4.524 4.350 0.002 0.000 0.196 352 E C -0.320 176.294 176.600 0.024 0.000 1.066 352 E CA -0.084 56.329 56.400 0.022 0.000 0.871 352 E CB -0.081 29.631 29.700 0.020 0.000 0.863 352 E HN 0.267 nan 8.360 nan 0.000 0.520 353 A N 0.514 123.352 122.820 0.030 0.000 2.273 353 A HA 0.456 4.777 4.320 0.002 0.000 0.315 353 A C -1.863 175.762 177.584 0.068 0.000 1.256 353 A CA -1.492 50.561 52.037 0.026 0.000 0.851 353 A CB 0.926 19.933 19.000 0.011 0.000 1.172 353 A HN -0.083 nan 8.150 nan 0.000 0.508 354 P HA -0.206 nan 4.420 nan 0.000 0.216 354 P C 1.438 178.918 177.300 0.300 0.000 1.150 354 P CA 0.997 64.202 63.100 0.175 0.000 0.843 354 P CB 0.157 31.996 31.700 0.232 0.000 0.787 355 I N 0.134 120.856 120.570 0.254 0.000 2.226 355 I HA -0.310 3.861 4.170 0.002 0.000 0.245 355 I C 2.094 178.375 176.117 0.273 0.000 1.100 355 I CA 1.785 63.267 61.300 0.304 0.000 1.374 355 I CB -0.567 37.576 38.000 0.238 0.000 1.057 355 I HN -0.086 nan 8.210 nan 0.000 0.413 356 Q N 0.189 120.118 119.800 0.214 0.000 2.291 356 Q HA -0.216 4.126 4.340 0.002 0.000 0.205 356 Q C 2.167 178.259 176.000 0.154 0.000 0.970 356 Q CA 1.626 57.500 55.803 0.119 0.000 0.876 356 Q CB -0.740 28.121 28.738 0.205 0.000 0.935 356 Q HN 0.490 nan 8.270 nan 0.000 0.455 357 R N -0.492 120.071 120.500 0.106 0.000 2.062 357 R HA -0.008 4.333 4.340 0.002 0.000 0.229 357 R C 1.466 177.730 176.300 -0.061 0.000 1.128 357 R CA 1.166 57.249 56.100 -0.028 0.000 0.960 357 R CB -0.223 29.991 30.300 -0.143 0.000 0.855 357 R HN 0.315 nan 8.270 nan 0.000 0.432 358 F N -0.723 119.265 119.950 0.064 0.000 2.186 358 F HA -0.152 4.376 4.527 0.002 0.000 0.299 358 F C 2.076 177.913 175.800 0.061 0.000 1.090 358 F CA 1.359 59.395 58.000 0.060 0.000 1.307 358 F CB -0.640 38.409 39.000 0.081 0.000 1.019 358 F HN 0.204 nan 8.300 nan 0.000 0.489 359 W N 1.527 122.862 121.300 0.057 0.000 2.333 359 W HA -0.194 4.467 4.660 0.001 0.000 0.316 359 W C 2.527 179.049 176.519 0.006 0.000 1.215 359 W CA 1.892 59.194 57.345 -0.072 0.000 1.278 359 W CB -0.460 28.666 29.460 -0.558 0.000 1.154 359 W HN -0.181 nan 8.180 nan 0.000 0.486 360 R N -0.110 120.332 120.500 -0.097 0.000 2.081 360 R HA -0.155 4.187 4.340 0.002 0.000 0.235 360 R C 1.784 177.960 176.300 -0.207 0.000 1.131 360 R CA 1.779 57.711 56.100 -0.280 0.000 0.960 360 R CB -0.661 29.580 30.300 -0.098 0.000 0.856 360 R HN 0.166 nan 8.270 nan 0.000 0.436 361 D N 0.416 120.738 120.400 -0.129 0.000 2.097 361 D HA -0.087 4.554 4.640 0.002 0.000 0.197 361 D C 1.800 178.033 176.300 -0.111 0.000 0.984 361 D CA 1.467 55.388 54.000 -0.131 0.000 0.826 361 D CB -0.276 40.455 40.800 -0.116 0.000 0.973 361 D HN 0.206 nan 8.370 nan 0.000 0.460 362 A N 0.607 123.387 122.820 -0.066 0.000 1.933 362 A HA -0.212 4.110 4.320 0.002 0.000 0.218 362 A C 1.989 179.462 177.584 -0.186 0.000 1.175 362 A CA 1.334 53.322 52.037 -0.083 0.000 0.628 362 A CB -0.731 18.222 19.000 -0.077 0.000 0.814 362 A HN 0.313 nan 8.150 nan 0.000 0.444 363 H N -0.573 118.339 119.070 -0.264 0.000 2.357 363 H HA -0.017 4.540 4.556 0.002 0.000 0.301 363 H C 2.627 177.847 175.328 -0.180 0.000 1.082 363 H CA 1.398 57.272 56.048 -0.290 0.000 1.342 363 H CB -0.377 29.041 29.762 -0.573 0.000 1.389 363 H HN 0.518 nan 8.280 nan 0.000 0.511 364 A N 0.842 123.621 122.820 -0.069 0.000 1.892 364 A HA -0.171 4.150 4.320 0.002 0.000 0.218 364 A C 2.818 180.411 177.584 0.016 0.000 1.188 364 A CA 1.858 53.882 52.037 -0.022 0.000 0.631 364 A CB -1.274 17.677 19.000 -0.083 0.000 0.822 364 A HN 0.487 nan 8.150 nan 0.000 0.447 365 G N -0.554 108.188 108.800 -0.097 0.000 2.440 365 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 365 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 365 G C 1.705 176.705 174.900 0.167 0.000 1.154 365 G CA 1.421 46.512 45.100 -0.014 0.000 0.767 365 G HN 0.554 nan 8.290 nan 0.000 0.552 366 R N 0.546 121.082 120.500 0.060 0.000 2.115 366 R HA 0.014 4.356 4.340 0.002 0.000 0.226 366 R C 2.555 178.882 176.300 0.046 0.000 1.100 366 R CA 1.575 57.696 56.100 0.035 0.000 0.980 366 R CB -0.935 29.340 30.300 -0.042 0.000 0.875 366 R HN 0.363 nan 8.270 nan 0.000 0.445 367 V N 0.285 120.241 119.914 0.070 0.000 2.427 367 V HA -0.203 3.918 4.120 0.002 0.000 0.248 367 V C 2.185 178.328 176.094 0.081 0.000 1.051 367 V CA 2.301 64.649 62.300 0.080 0.000 1.048 367 V CB -0.684 31.197 31.823 0.098 0.000 0.666 367 V HN 0.578 nan 8.190 nan 0.000 0.456 368 H N 0.489 119.544 119.070 -0.025 0.000 2.319 368 H HA -0.157 4.400 4.556 0.002 0.000 0.299 368 H C 2.279 177.525 175.328 -0.138 0.000 1.092 368 H CA 2.031 57.944 56.048 -0.226 0.000 1.302 368 H CB -0.055 29.468 29.762 -0.398 0.000 1.373 368 H HN 0.571 nan 8.280 nan 0.000 0.497 369 A N 0.986 123.762 122.820 -0.073 0.000 1.902 369 A HA -0.082 4.239 4.320 0.002 0.000 0.217 369 A C 2.568 180.060 177.584 -0.153 0.000 1.181 369 A CA 1.635 53.585 52.037 -0.145 0.000 0.623 369 A CB -0.911 18.065 19.000 -0.041 0.000 0.818 369 A HN 0.569 nan 8.150 nan 0.000 0.443 370 A N -0.532 122.235 122.820 -0.089 0.000 2.119 370 A HA -0.032 4.289 4.320 0.002 0.000 0.217 370 A C 1.456 178.989 177.584 -0.085 0.000 1.153 370 A CA 1.323 53.317 52.037 -0.072 0.000 0.692 370 A CB -0.521 18.461 19.000 -0.030 0.000 0.799 370 A HN 0.604 nan 8.150 nan 0.000 0.458 371 N N 0.256 118.888 118.700 -0.114 0.000 2.268 371 N HA 0.084 4.825 4.740 0.002 0.000 0.204 371 N C -0.480 174.935 175.510 -0.158 0.000 1.124 371 N CA -0.088 52.900 53.050 -0.104 0.000 0.838 371 N CB 0.191 38.643 38.487 -0.059 0.000 0.994 371 N HN 0.341 nan 8.380 nan 0.000 0.489 372 D N 0.987 121.261 120.400 -0.210 0.000 2.358 372 D HA 0.038 4.679 4.640 0.002 0.000 0.258 372 D C -1.280 174.906 176.300 -0.190 0.000 1.223 372 D CA -2.127 51.744 54.000 -0.215 0.000 0.886 372 D CB 1.117 41.776 40.800 -0.233 0.000 1.120 372 D HN 0.099 nan 8.370 nan 0.000 0.482 373 P HA -0.149 nan 4.420 nan 0.000 0.222 373 P C 0.577 177.422 177.300 -0.758 0.000 1.147 373 P CA 0.912 63.802 63.100 -0.350 0.000 0.790 373 P CB 0.302 31.870 31.700 -0.221 0.000 0.780 374 E N 0.366 120.188 120.200 -0.629 0.000 2.204 374 E HA -0.145 4.207 4.350 0.002 0.000 0.195 374 E C 2.124 178.582 176.600 -0.236 0.000 0.990 374 E CA 0.503 56.610 56.400 -0.489 0.000 0.821 374 E CB -0.358 29.311 29.700 -0.051 0.000 0.750 374 E HN 0.359 nan 8.360 nan 0.000 0.477 375 R N 0.542 120.919 120.500 -0.205 0.000 2.154 375 R HA -0.189 4.152 4.340 0.002 0.000 0.248 375 R C 2.177 178.392 176.300 -0.142 0.000 1.155 375 R CA 1.434 57.450 56.100 -0.141 0.000 0.979 375 R CB -0.292 29.930 30.300 -0.129 0.000 0.869 375 R HN 0.140 nan 8.270 nan 0.000 0.452 376 A N -0.155 122.549 122.820 -0.193 0.000 1.997 376 A HA -0.018 4.303 4.320 0.002 0.000 0.212 376 A C 1.554 179.011 177.584 -0.211 0.000 1.178 376 A CA 0.224 52.136 52.037 -0.210 0.000 0.698 376 A CB -0.231 18.668 19.000 -0.168 0.000 0.842 376 A HN 0.171 nan 8.150 nan 0.000 0.458 377 Y N -0.088 120.148 120.300 -0.108 0.000 2.207 377 Y HA -0.154 4.397 4.550 0.002 0.000 0.287 377 Y C 2.557 178.465 175.900 0.013 0.000 1.156 377 Y CA 0.556 58.681 58.100 0.043 0.000 1.182 377 Y CB -1.276 37.261 38.460 0.130 0.000 0.979 377 Y HN 0.114 nan 8.280 nan 0.000 0.521 378 V N 0.221 120.224 119.914 0.148 0.000 2.688 378 V HA -0.274 3.847 4.120 0.002 0.000 0.256 378 V C 2.039 178.164 176.094 0.051 0.000 1.084 378 V CA 1.560 63.922 62.300 0.103 0.000 1.103 378 V CB -0.583 31.275 31.823 0.059 0.000 0.688 378 V HN 0.350 nan 8.190 nan 0.000 0.480 379 I N -1.951 118.579 120.570 -0.067 0.000 2.852 379 I HA 0.028 4.199 4.170 0.002 0.000 0.264 379 I C 0.547 176.643 176.117 -0.034 0.000 1.179 379 I CA 0.009 61.247 61.300 -0.102 0.000 1.480 379 I CB -0.085 37.792 38.000 -0.206 0.000 1.111 379 I HN 0.112 nan 8.210 nan 0.000 0.441 380 F N 1.249 121.257 119.950 0.096 0.000 2.578 380 F HA 0.183 4.711 4.527 0.002 0.000 0.376 380 F C 1.430 177.257 175.800 0.045 0.000 1.085 380 F CA -0.222 57.817 58.000 0.065 0.000 1.260 380 F CB 0.294 39.330 39.000 0.059 0.000 1.095 380 F HN -0.121 nan 8.300 nan 0.000 0.573 381 G N 1.636 110.583 108.800 0.246 0.000 3.441 381 G HA2 0.079 4.040 3.960 0.002 0.000 0.263 381 G HA3 0.079 4.040 3.960 0.002 0.000 0.263 381 G C 0.274 175.228 174.900 0.089 0.000 1.014 381 G CA -0.234 44.944 45.100 0.131 0.000 0.833 381 G HN 0.657 nan 8.290 nan 0.000 0.514 382 N N -0.029 118.721 118.700 0.083 0.000 2.390 382 N HA 0.167 4.908 4.740 0.002 0.000 0.259 382 N C 0.257 175.793 175.510 0.044 0.000 1.395 382 N CA -0.468 52.605 53.050 0.038 0.000 0.852 382 N CB 0.388 38.882 38.487 0.012 0.000 1.371 382 N HN 0.184 nan 8.380 nan 0.000 0.491 383 H N -0.007 119.003 119.070 -0.100 0.000 2.992 383 H HA -0.162 4.395 4.556 0.002 0.000 0.266 383 H C -0.859 174.312 175.328 -0.263 0.000 1.200 383 H CA 0.549 56.516 56.048 -0.135 0.000 1.135 383 H CB -1.699 28.006 29.762 -0.095 0.000 1.282 383 H HN 0.302 nan 8.280 nan 0.000 0.351 384 E N 0.242 120.172 120.200 -0.450 0.000 2.652 384 E HA 0.148 4.500 4.350 0.002 0.000 0.255 384 E C 0.614 176.755 176.600 -0.764 0.000 0.952 384 E CA 1.053 56.918 56.400 -0.893 0.000 0.947 384 E CB -0.245 28.601 29.700 -1.423 0.000 0.912 384 E HN 0.386 nan 8.360 nan 0.000 0.489 385 F N 1.761 121.461 119.950 -0.417 0.000 3.057 385 F HA -0.261 4.267 4.527 0.002 0.000 0.287 385 F C 1.390 177.043 175.800 -0.245 0.000 0.834 385 F CA 0.991 58.826 58.000 -0.274 0.000 1.147 385 F CB -1.982 36.880 39.000 -0.229 0.000 1.245 385 F HN 0.745 nan 8.300 nan 0.000 0.509 386 G N -0.876 107.677 108.800 -0.411 0.000 2.179 386 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 386 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 386 G C 0.299 175.031 174.900 -0.280 0.000 0.977 386 G CA 0.050 44.846 45.100 -0.505 0.000 0.641 386 G HN 0.542 nan 8.290 nan 0.000 0.533 387 L N 2.078 123.130 121.223 -0.285 0.000 2.467 387 L HA 0.374 4.715 4.340 0.002 0.000 0.270 387 L C -1.008 175.881 176.870 0.033 0.000 1.205 387 L CA -1.694 53.022 54.840 -0.207 0.000 0.828 387 L CB 0.401 42.221 42.059 -0.399 0.000 1.101 387 L HN 0.016 nan 8.230 nan 0.000 0.479 388 P HA 0.241 nan 4.420 nan 0.000 0.277 388 P C -2.635 174.723 177.300 0.096 0.000 1.271 388 P CA -1.801 61.357 63.100 0.097 0.000 0.795 388 P CB -0.436 31.300 31.700 0.062 0.000 1.101 389 P HA 0.023 nan 4.420 nan 0.000 0.265 389 P C 1.345 178.711 177.300 0.111 0.000 1.193 389 P CA 0.524 63.674 63.100 0.083 0.000 0.765 389 P CB -0.066 31.660 31.700 0.042 0.000 0.823 390 G N 3.436 112.324 108.800 0.145 0.000 2.469 390 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 390 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 390 G C 0.974 175.974 174.900 0.167 0.000 1.136 390 G CA 1.000 46.201 45.100 0.168 0.000 0.759 390 G HN 0.572 nan 8.290 nan 0.000 0.562 391 D N 0.895 121.385 120.400 0.151 0.000 2.218 391 D HA -0.147 4.494 4.640 0.002 0.000 0.204 391 D C 2.372 178.853 176.300 0.302 0.000 0.976 391 D CA 1.744 55.891 54.000 0.246 0.000 0.853 391 D CB -1.344 39.465 40.800 0.014 0.000 0.939 391 D HN 0.419 nan 8.370 nan 0.000 0.481 392 T N -2.296 112.357 114.554 0.166 0.000 2.929 392 T HA -0.117 4.234 4.350 0.002 0.000 0.271 392 T C 1.663 176.441 174.700 0.130 0.000 1.085 392 T CA 0.763 62.942 62.100 0.132 0.000 1.125 392 T CB -0.345 68.554 68.868 0.052 0.000 0.874 392 T HN 0.012 nan 8.240 nan 0.000 0.494 393 M N 1.088 120.776 119.600 0.147 0.000 2.556 393 M HA 0.300 4.781 4.480 0.002 0.000 0.245 393 M C 0.866 177.249 176.300 0.138 0.000 1.128 393 M CA -0.053 55.340 55.300 0.155 0.000 1.069 393 M CB -0.644 32.073 32.600 0.195 0.000 1.469 393 M HN 0.151 nan 8.290 nan 0.000 0.494 394 V N 0.000 119.982 119.914 0.114 0.000 2.409 394 V HA 0.000 4.121 4.120 0.002 0.000 0.244 394 V CA 0.000 62.303 62.300 0.005 0.000 1.235 394 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 394 V HN 0.000 nan 8.190 nan 0.000 0.556