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 1zcf_1_G DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.006 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N -0.206 121.012 121.223 -0.007 0.000 2.301 4 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 4 L C -2.375 174.488 176.870 -0.012 0.000 1.016 4 L CA -2.137 52.697 54.840 -0.010 0.000 0.821 4 L CB 1.532 43.585 42.059 -0.011 0.000 1.346 4 L HN -0.247 nan 8.230 nan 0.000 0.429 5 P HA 0.046 nan 4.420 nan 0.000 0.267 5 P C -1.241 176.049 177.300 -0.016 0.000 1.200 5 P CA -0.046 63.045 63.100 -0.015 0.000 0.772 5 P CB 0.336 32.026 31.700 -0.018 0.000 0.855 6 N N 2.427 121.119 118.700 -0.014 0.000 2.424 6 N HA 0.411 5.151 4.740 -0.000 0.000 0.271 6 N C -0.683 174.818 175.510 -0.015 0.000 0.985 6 N CA -0.218 52.824 53.050 -0.014 0.000 0.921 6 N CB 0.938 39.419 38.487 -0.011 0.000 1.149 6 N HN 0.187 nan 8.380 nan 0.000 0.492 7 I N 1.339 121.899 120.570 -0.018 0.000 2.509 7 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 7 I C -0.211 175.893 176.117 -0.021 0.000 1.020 7 I CA -0.860 60.427 61.300 -0.020 0.000 1.088 7 I CB 2.140 40.124 38.000 -0.026 0.000 1.267 7 I HN 0.090 nan 8.210 nan 0.000 0.430 8 V N 6.493 126.393 119.914 -0.023 0.000 2.435 8 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 8 V C -0.396 175.677 176.094 -0.035 0.000 1.030 8 V CA -0.540 61.745 62.300 -0.025 0.000 0.881 8 V CB 1.501 33.311 31.823 -0.022 0.000 0.983 8 V HN 0.374 nan 8.190 nan 0.000 0.445 9 I N 6.102 126.651 120.570 -0.035 0.000 2.339 9 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 9 I C -0.128 175.959 176.117 -0.049 0.000 0.994 9 I CA -0.031 61.242 61.300 -0.045 0.000 1.191 9 I CB 1.254 39.234 38.000 -0.034 0.000 1.343 9 I HN 0.353 nan 8.210 nan 0.000 0.458 10 L N 5.695 126.875 121.223 -0.071 0.000 2.309 10 L HA 0.882 5.222 4.340 -0.000 0.000 0.282 10 L C 0.111 176.938 176.870 -0.071 0.000 1.036 10 L CA -0.749 54.050 54.840 -0.069 0.000 0.806 10 L CB 1.522 43.530 42.059 -0.086 0.000 1.220 10 L HN 0.691 nan 8.230 nan 0.000 0.429 11 A N 0.638 123.430 122.820 -0.047 0.000 2.355 11 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 11 A C 0.269 177.838 177.584 -0.025 0.000 1.094 11 A CA -0.359 51.657 52.037 -0.034 0.000 0.764 11 A CB 1.262 20.249 19.000 -0.021 0.000 1.230 11 A HN 0.782 nan 8.150 nan 0.000 0.448 12 T N -0.992 113.553 114.554 -0.016 0.000 3.228 12 T HA 0.512 4.862 4.350 -0.000 0.000 0.278 12 T C 1.164 175.849 174.700 -0.024 0.000 1.014 12 T CA 0.968 63.060 62.100 -0.013 0.000 0.904 12 T CB -0.184 68.692 68.868 0.014 0.000 1.110 12 T HN 2.444 nan 8.240 nan 0.000 0.541 13 G N 1.045 109.837 108.800 -0.014 0.000 4.686 13 G HA2 0.239 4.199 3.960 -0.000 0.000 0.235 13 G HA3 0.239 4.199 3.960 -0.000 0.000 0.235 13 G C 0.901 175.804 174.900 0.005 0.000 1.589 13 G CA 0.356 45.453 45.100 -0.006 0.000 1.172 13 G HN 2.024 nan 8.290 nan 0.000 0.660 14 G N -2.201 106.596 108.800 -0.005 0.000 2.660 14 G HA2 0.226 4.186 3.960 -0.000 0.000 0.215 14 G HA3 0.226 4.186 3.960 -0.000 0.000 0.215 14 G C 0.579 175.511 174.900 0.053 0.000 1.345 14 G CA 1.141 46.255 45.100 0.022 0.000 0.877 14 G HN 1.724 nan 8.290 nan 0.000 0.549 15 T N -0.064 114.539 114.554 0.081 0.000 3.019 15 T HA 0.234 4.584 4.350 -0.000 0.000 0.247 15 T C 2.396 177.153 174.700 0.096 0.000 0.992 15 T CA 0.872 63.044 62.100 0.120 0.000 1.036 15 T CB 0.064 69.014 68.868 0.137 0.000 1.063 15 T HN 0.844 nan 8.240 nan 0.000 0.476 16 I N 1.701 122.316 120.570 0.074 0.000 2.800 16 I HA 0.062 4.232 4.170 -0.000 0.000 0.266 16 I C 0.392 176.526 176.117 0.029 0.000 1.249 16 I CA 0.330 61.660 61.300 0.050 0.000 1.458 16 I CB -0.232 37.798 38.000 0.051 0.000 1.093 16 I HN 0.115 nan 8.210 nan 0.000 0.466 17 A N 0.818 123.659 122.820 0.036 0.000 2.311 17 A HA 0.707 5.027 4.320 -0.000 0.000 0.306 17 A C -0.048 177.560 177.584 0.039 0.000 1.189 17 A CA 0.175 52.226 52.037 0.024 0.000 0.791 17 A CB 0.829 19.843 19.000 0.024 0.000 1.172 17 A HN 0.477 nan 8.150 nan 0.000 0.481 18 G N 1.900 110.703 108.800 0.004 0.000 2.151 18 G HA2 0.487 4.447 3.960 -0.000 0.000 0.183 18 G HA3 0.487 4.447 3.960 -0.000 0.000 0.183 18 G C -0.174 174.631 174.900 -0.158 0.000 1.472 18 G CA -0.098 45.012 45.100 0.017 0.000 1.060 18 G HN 1.703 nan 8.290 nan 0.000 0.641 19 S N 1.108 116.740 115.700 -0.113 0.000 2.650 19 S HA 0.855 5.325 4.470 -0.000 0.000 0.251 19 S C 1.026 175.424 174.600 -0.338 0.000 1.325 19 S CA 0.906 59.000 58.200 -0.176 0.000 0.967 19 S CB 1.546 64.704 63.200 -0.071 0.000 1.000 19 S HN 2.354 nan 8.310 nan 0.000 0.584 20 A N -0.766 121.914 122.820 -0.234 0.000 2.681 20 A HA 0.905 5.225 4.320 -0.000 0.000 0.278 20 A C 0.840 178.420 177.584 -0.006 0.000 1.272 20 A CA -0.320 51.611 52.037 -0.177 0.000 0.750 20 A CB 0.172 19.020 19.000 -0.253 0.000 1.351 20 A HN 1.438 nan 8.150 nan 0.000 0.514 21 A N -1.588 121.256 122.820 0.040 0.000 1.963 21 A HA 0.684 5.004 4.320 -0.000 0.000 0.207 21 A C 1.230 178.823 177.584 0.015 0.000 1.243 21 A CA 1.666 53.726 52.037 0.039 0.000 0.728 21 A CB -0.626 18.410 19.000 0.061 0.000 0.895 21 A HN 1.990 nan 8.150 nan 0.000 0.467 22 A N -0.872 121.954 122.820 0.011 0.000 2.616 22 A HA 0.597 4.917 4.320 -0.000 0.000 0.253 22 A C 0.609 178.185 177.584 -0.014 0.000 1.239 22 A CA 0.208 52.245 52.037 0.001 0.000 0.914 22 A CB 0.293 19.299 19.000 0.010 0.000 1.454 22 A HN 0.233 nan 8.150 nan 0.000 0.460 23 N N -1.478 117.215 118.700 -0.012 0.000 2.414 23 N HA -0.068 4.672 4.740 -0.000 0.000 0.189 23 N C 1.484 176.985 175.510 -0.015 0.000 1.039 23 N CA 2.103 55.142 53.050 -0.019 0.000 0.889 23 N CB 0.030 38.508 38.487 -0.015 0.000 1.085 23 N HN 0.614 nan 8.380 nan 0.000 0.442 24 T N -1.910 112.641 114.554 -0.006 0.000 3.148 24 T HA 0.040 4.390 4.350 -0.000 0.000 0.253 24 T C 0.648 175.352 174.700 0.007 0.000 1.134 24 T CA -0.096 62.003 62.100 -0.002 0.000 1.051 24 T CB -0.116 68.752 68.868 0.000 0.000 0.959 24 T HN 0.224 nan 8.240 nan 0.000 0.525 25 Q N 2.132 121.939 119.800 0.010 0.000 2.230 25 Q HA 0.377 4.717 4.340 -0.000 0.000 0.248 25 Q C -0.871 175.157 176.000 0.046 0.000 0.915 25 Q CA -0.228 55.592 55.803 0.029 0.000 0.900 25 Q CB 1.185 29.945 28.738 0.036 0.000 1.229 25 Q HN 0.392 nan 8.270 nan 0.000 0.439 26 T N 0.500 115.104 114.554 0.083 0.000 3.446 26 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 26 T C -0.281 174.531 174.700 0.186 0.000 1.203 26 T CA -0.444 61.748 62.100 0.153 0.000 1.645 26 T CB 0.784 69.717 68.868 0.107 0.000 0.841 26 T HN 0.559 nan 8.240 nan 0.000 0.617 27 T N 0.765 115.447 114.554 0.214 0.000 3.482 27 T HA 0.437 4.787 4.350 -0.000 0.000 0.195 27 T C 0.978 175.684 174.700 0.009 0.000 0.940 27 T CA 0.251 62.402 62.100 0.085 0.000 1.044 27 T CB -0.282 68.613 68.868 0.045 0.000 1.209 27 T HN 0.684 nan 8.240 nan 0.000 0.318 28 G N 2.028 110.872 108.800 0.074 0.000 2.338 28 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 28 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 28 G C -1.062 173.939 174.900 0.167 0.000 1.132 28 G CA -0.174 44.943 45.100 0.029 0.000 0.922 28 G HN 0.606 nan 8.290 nan 0.000 0.427 29 Y N -1.144 119.155 120.300 -0.001 0.000 2.643 29 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 29 Y C -0.629 175.270 175.900 -0.002 0.000 1.208 29 Y CA -1.603 56.497 58.100 -0.001 0.000 1.245 29 Y CB 0.743 39.203 38.460 0.000 0.000 1.369 29 Y HN 0.451 nan 8.280 nan 0.000 0.487 30 K N 2.758 123.261 120.400 0.172 0.000 2.361 30 K HA 0.528 4.848 4.320 -0.000 0.000 0.283 30 K C 0.061 176.753 176.600 0.154 0.000 1.078 30 K CA 0.603 56.941 56.287 0.086 0.000 1.041 30 K CB 0.069 32.614 32.500 0.076 0.000 0.932 30 K HN 0.852 nan 8.250 nan 0.000 0.462 31 A N 3.898 126.721 122.820 0.005 0.000 2.545 31 A HA 0.369 4.689 4.320 -0.000 0.000 0.297 31 A C 1.007 178.628 177.584 0.060 0.000 1.340 31 A CA 0.502 52.571 52.037 0.053 0.000 1.016 31 A CB -0.443 18.503 19.000 -0.089 0.000 1.122 31 A HN 1.012 nan 8.150 nan 0.000 0.537 32 G N 0.787 109.647 108.800 0.100 0.000 2.164 32 G HA2 0.213 4.173 3.960 -0.000 0.000 0.154 32 G HA3 0.213 4.173 3.960 -0.000 0.000 0.154 32 G C 0.276 175.201 174.900 0.041 0.000 1.014 32 G CA -0.112 45.017 45.100 0.049 0.000 0.683 32 G HN 1.930 nan 8.290 nan 0.000 0.500 33 A N 0.374 123.229 122.820 0.058 0.000 2.910 33 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 33 A C -0.363 177.239 177.584 0.029 0.000 1.493 33 A CA -0.128 51.932 52.037 0.040 0.000 1.150 33 A CB 0.289 19.317 19.000 0.047 0.000 1.159 33 A HN 1.468 nan 8.150 nan 0.000 0.526 34 L N 1.487 122.721 121.223 0.019 0.000 2.905 34 L HA 0.531 4.871 4.340 -0.000 0.000 0.260 34 L C 0.522 177.397 176.870 0.007 0.000 0.933 34 L CA 0.281 55.127 54.840 0.011 0.000 1.034 34 L CB 0.824 42.889 42.059 0.009 0.000 1.550 34 L HN 0.649 nan 8.230 nan 0.000 0.480 35 G N 1.945 110.747 108.800 0.004 0.000 2.413 35 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 35 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 35 G C 0.625 175.525 174.900 0.000 0.000 1.370 35 G CA 0.421 45.522 45.100 0.001 0.000 1.110 35 G HN 0.791 nan 8.290 nan 0.000 0.596 36 V N -1.295 118.618 119.914 -0.002 0.000 2.599 36 V HA 0.087 4.207 4.120 -0.000 0.000 0.237 36 V C 2.595 178.688 176.094 -0.002 0.000 1.081 36 V CA 1.960 64.258 62.300 -0.003 0.000 1.107 36 V CB -0.178 31.640 31.823 -0.007 0.000 0.808 36 V HN 0.777 nan 8.190 nan 0.000 0.486 37 E N 1.089 121.287 120.200 -0.002 0.000 2.164 37 E HA -0.292 4.058 4.350 -0.000 0.000 0.206 37 E C 2.072 178.673 176.600 0.001 0.000 1.032 37 E CA 3.000 59.400 56.400 -0.001 0.000 0.832 37 E CB -0.777 28.922 29.700 -0.001 0.000 0.742 37 E HN 0.869 nan 8.360 nan 0.000 0.460 38 T N -1.041 113.514 114.554 0.001 0.000 2.614 38 T HA -0.178 4.172 4.350 -0.000 0.000 0.263 38 T C 2.106 176.809 174.700 0.005 0.000 1.055 38 T CA 1.746 63.847 62.100 0.002 0.000 1.162 38 T CB -0.886 67.982 68.868 0.001 0.000 0.863 38 T HN 0.245 nan 8.240 nan 0.000 0.414 39 L N 0.498 121.724 121.223 0.005 0.000 2.197 39 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 39 L C 2.730 179.608 176.870 0.014 0.000 1.095 39 L CA 0.801 55.647 54.840 0.010 0.000 0.764 39 L CB -0.783 41.282 42.059 0.010 0.000 0.897 39 L HN 0.321 nan 8.230 nan 0.000 0.436 40 I N -0.558 120.018 120.570 0.010 0.000 2.193 40 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 40 I C 2.541 178.667 176.117 0.015 0.000 1.084 40 I CA 1.278 62.585 61.300 0.011 0.000 1.365 40 I CB -1.257 36.746 38.000 0.005 0.000 1.064 40 I HN 0.372 nan 8.210 nan 0.000 0.410 41 Q N 0.901 120.708 119.800 0.011 0.000 2.364 41 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 41 Q C 2.302 178.310 176.000 0.014 0.000 0.970 41 Q CA 1.289 57.099 55.803 0.011 0.000 0.888 41 Q CB -0.513 28.229 28.738 0.007 0.000 0.951 41 Q HN 0.531 nan 8.270 nan 0.000 0.469 42 A N 0.836 123.665 122.820 0.015 0.000 1.858 42 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 42 A C 1.472 179.070 177.584 0.024 0.000 1.190 42 A CA 1.153 53.199 52.037 0.016 0.000 0.617 42 A CB -0.018 18.991 19.000 0.015 0.000 0.827 42 A HN 0.173 nan 8.150 nan 0.000 0.443 43 V N 0.684 120.622 119.914 0.039 0.000 2.260 43 V HA 0.187 4.307 4.120 -0.000 0.000 0.262 43 V C -2.120 174.015 176.094 0.068 0.000 1.163 43 V CA -0.704 61.632 62.300 0.061 0.000 1.194 43 V CB 0.626 32.510 31.823 0.102 0.000 1.339 43 V HN 0.248 nan 8.190 nan 0.000 0.492 44 P HA -0.141 nan 4.420 nan 0.000 0.224 44 P C 1.162 178.496 177.300 0.058 0.000 1.142 44 P CA 0.931 64.055 63.100 0.041 0.000 0.778 44 P CB 0.251 31.967 31.700 0.027 0.000 0.764 45 E N -1.197 119.057 120.200 0.089 0.000 2.463 45 E HA -0.094 4.256 4.350 -0.000 0.000 0.201 45 E C 1.559 178.247 176.600 0.146 0.000 1.045 45 E CA 0.549 57.028 56.400 0.132 0.000 0.872 45 E CB -0.925 28.881 29.700 0.178 0.000 0.797 45 E HN 0.322 nan 8.360 nan 0.000 0.538 46 L N 0.250 121.530 121.223 0.096 0.000 2.109 46 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 46 L C 1.918 178.791 176.870 0.006 0.000 1.086 46 L CA 1.060 55.916 54.840 0.027 0.000 0.760 46 L CB -0.239 41.829 42.059 0.016 0.000 0.910 46 L HN 0.028 nan 8.230 nan 0.000 0.437 47 K N -0.389 120.023 120.400 0.019 0.000 2.218 47 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 47 K C 1.948 178.554 176.600 0.009 0.000 1.046 47 K CA 1.784 58.077 56.287 0.010 0.000 0.933 47 K CB -0.457 32.051 32.500 0.014 0.000 0.728 47 K HN 0.331 nan 8.250 nan 0.000 0.454 48 T N 1.515 116.082 114.554 0.022 0.000 2.867 48 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 48 T C 1.762 176.463 174.700 0.002 0.000 1.057 48 T CA 0.832 62.947 62.100 0.024 0.000 1.136 48 T CB -0.005 68.897 68.868 0.056 0.000 0.874 48 T HN 0.138 nan 8.240 nan 0.000 0.466 49 L N -0.471 120.737 121.223 -0.025 0.000 2.249 49 L HA 0.380 4.720 4.340 -0.000 0.000 0.207 49 L C 1.394 178.235 176.870 -0.049 0.000 1.090 49 L CA 0.486 55.287 54.840 -0.064 0.000 0.802 49 L CB -0.280 41.684 42.059 -0.157 0.000 0.947 49 L HN 0.307 nan 8.230 nan 0.000 0.453 50 A N -1.350 121.448 122.820 -0.037 0.000 4.928 50 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 50 A C -1.369 176.204 177.584 -0.019 0.000 0.976 50 A CA -0.609 51.411 52.037 -0.028 0.000 0.612 50 A CB 0.631 19.610 19.000 -0.036 0.000 1.867 50 A HN 0.046 nan 8.150 nan 0.000 0.907 51 N N -0.196 118.493 118.700 -0.018 0.000 2.272 51 N HA 0.757 5.497 4.740 -0.000 0.000 0.305 51 N C -1.487 174.014 175.510 -0.016 0.000 1.103 51 N CA -0.111 52.931 53.050 -0.014 0.000 0.791 51 N CB 1.956 40.436 38.487 -0.012 0.000 1.356 51 N HN 0.561 nan 8.380 nan 0.000 0.486 52 I N 0.829 121.392 120.570 -0.013 0.000 2.722 52 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 52 I C -0.820 175.290 176.117 -0.012 0.000 1.161 52 I CA -0.640 60.652 61.300 -0.014 0.000 1.032 52 I CB 2.452 40.444 38.000 -0.013 0.000 1.244 52 I HN 0.206 nan 8.210 nan 0.000 0.421 53 K N 3.556 123.948 120.400 -0.014 0.000 2.656 53 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 53 K C -0.416 176.175 176.600 -0.015 0.000 1.002 53 K CA -0.483 55.797 56.287 -0.012 0.000 0.880 53 K CB 2.394 34.887 32.500 -0.011 0.000 1.232 53 K HN 0.800 nan 8.250 nan 0.000 0.456 54 G N 1.334 110.126 108.800 -0.014 0.000 2.557 54 G HA2 0.445 4.405 3.960 -0.000 0.000 0.292 54 G HA3 0.445 4.405 3.960 -0.000 0.000 0.292 54 G C -0.917 173.973 174.900 -0.017 0.000 1.237 54 G CA -0.094 44.996 45.100 -0.017 0.000 0.978 54 G HN 0.577 nan 8.290 nan 0.000 0.498 55 E N -0.332 119.857 120.200 -0.019 0.000 2.670 55 E HA 0.020 4.370 4.350 -0.000 0.000 0.349 55 E C -1.028 175.560 176.600 -0.019 0.000 0.918 55 E CA -0.564 55.826 56.400 -0.018 0.000 0.774 55 E CB 0.711 30.400 29.700 -0.019 0.000 1.409 55 E HN 0.358 nan 8.360 nan 0.000 0.397 56 Q N 2.762 122.553 119.800 -0.015 0.000 2.289 56 Q HA 0.110 4.450 4.340 -0.000 0.000 0.273 56 Q C 0.732 176.723 176.000 -0.015 0.000 1.029 56 Q CA 0.175 55.970 55.803 -0.015 0.000 0.896 56 Q CB 1.818 30.550 28.738 -0.010 0.000 1.182 56 Q HN 0.471 nan 8.270 nan 0.000 0.385 57 V N 0.367 120.271 119.914 -0.018 0.000 3.621 57 V HA 0.391 4.511 4.120 -0.000 0.000 0.263 57 V C 0.349 176.435 176.094 -0.014 0.000 1.272 57 V CA 0.848 63.138 62.300 -0.017 0.000 1.080 57 V CB 0.196 32.006 31.823 -0.022 0.000 0.816 57 V HN 0.838 nan 8.190 nan 0.000 0.451 58 A N 0.098 122.910 122.820 -0.013 0.000 2.481 58 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 58 A C -0.436 177.140 177.584 -0.013 0.000 0.986 58 A CA 0.233 52.263 52.037 -0.012 0.000 0.617 58 A CB 0.372 19.365 19.000 -0.012 0.000 1.364 58 A HN 0.675 nan 8.150 nan 0.000 0.452 59 S N 0.653 116.345 115.700 -0.014 0.000 2.407 59 S HA 0.561 5.031 4.470 -0.000 0.000 0.166 59 S C -0.091 174.498 174.600 -0.018 0.000 1.445 59 S CA -0.251 57.941 58.200 -0.014 0.000 1.260 59 S CB -0.513 62.683 63.200 -0.006 0.000 1.401 59 S HN 1.877 nan 8.310 nan 0.000 0.379 60 I N -1.579 118.973 120.570 -0.030 0.000 3.133 60 I HA 0.909 5.079 4.170 -0.000 0.000 0.311 60 I C 0.457 176.539 176.117 -0.058 0.000 1.072 60 I CA -1.080 60.199 61.300 -0.036 0.000 1.015 60 I CB 0.533 38.513 38.000 -0.033 0.000 1.233 60 I HN 0.363 nan 8.210 nan 0.000 0.473 61 G N 0.859 109.624 108.800 -0.058 0.000 2.395 61 G HA2 0.363 4.322 3.960 -0.000 0.000 0.283 61 G HA3 0.363 4.322 3.960 -0.000 0.000 0.283 61 G C 0.891 175.730 174.900 -0.102 0.000 1.178 61 G CA 0.183 45.238 45.100 -0.075 0.000 0.837 61 G HN 0.911 nan 8.290 nan 0.000 0.518 62 S N 1.438 117.045 115.700 -0.155 0.000 2.399 62 S HA -0.278 4.192 4.470 -0.000 0.000 0.235 62 S C 1.824 176.394 174.600 -0.050 0.000 1.063 62 S CA 1.941 60.029 58.200 -0.186 0.000 1.070 62 S CB -0.290 62.833 63.200 -0.130 0.000 0.904 62 S HN 0.772 nan 8.310 nan 0.000 0.456 63 E N 1.836 122.018 120.200 -0.029 0.000 2.510 63 E HA -0.076 4.274 4.350 -0.000 0.000 0.202 63 E C 0.751 177.348 176.600 -0.005 0.000 1.072 63 E CA 0.742 57.138 56.400 -0.006 0.000 0.883 63 E CB -0.541 29.151 29.700 -0.013 0.000 0.818 63 E HN 0.615 nan 8.360 nan 0.000 0.548 64 N N 0.017 118.708 118.700 -0.016 0.000 2.257 64 N HA 0.068 4.808 4.740 -0.000 0.000 0.200 64 N C 0.283 175.792 175.510 -0.002 0.000 1.163 64 N CA -0.205 52.839 53.050 -0.009 0.000 0.891 64 N CB 0.036 38.513 38.487 -0.017 0.000 1.067 64 N HN 0.137 nan 8.380 nan 0.000 0.497 65 M N 1.657 121.256 119.600 -0.003 0.000 2.240 65 M HA -0.028 4.452 4.480 -0.000 0.000 0.346 65 M C 0.230 176.546 176.300 0.025 0.000 1.236 65 M CA 0.772 56.085 55.300 0.021 0.000 0.986 65 M CB 0.167 32.814 32.600 0.079 0.000 1.786 65 M HN 0.024 nan 8.290 nan 0.000 0.457 66 T N 2.073 116.628 114.554 0.002 0.000 2.841 66 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 66 T C 0.906 175.569 174.700 -0.061 0.000 1.166 66 T CA -0.113 61.978 62.100 -0.014 0.000 1.007 66 T CB 0.927 69.793 68.868 -0.003 0.000 1.253 66 T HN 0.866 nan 8.240 nan 0.000 0.511 67 S N 1.857 117.520 115.700 -0.062 0.000 2.381 67 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 67 S C 1.339 175.884 174.600 -0.092 0.000 1.052 67 S CA 2.330 60.470 58.200 -0.101 0.000 1.068 67 S CB -0.939 62.261 63.200 0.001 0.000 0.918 67 S HN 0.824 nan 8.310 nan 0.000 0.448 68 D N 1.906 122.282 120.400 -0.041 0.000 2.106 68 D HA -0.103 4.537 4.640 -0.000 0.000 0.191 68 D C 2.213 178.484 176.300 -0.048 0.000 0.997 68 D CA 1.591 55.574 54.000 -0.028 0.000 0.834 68 D CB -0.949 39.843 40.800 -0.013 0.000 0.956 68 D HN 0.484 nan 8.370 nan 0.000 0.448 69 V N 0.936 120.816 119.914 -0.057 0.000 2.270 69 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 69 V C 2.769 178.799 176.094 -0.107 0.000 1.043 69 V CA 1.026 63.291 62.300 -0.058 0.000 1.014 69 V CB -0.799 31.002 31.823 -0.038 0.000 0.645 69 V HN 0.151 nan 8.190 nan 0.000 0.447 70 L N -0.474 120.634 121.223 -0.193 0.000 2.021 70 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 70 L C 2.582 179.244 176.870 -0.348 0.000 1.074 70 L CA 1.778 56.388 54.840 -0.383 0.000 0.760 70 L CB -0.612 40.986 42.059 -0.769 0.000 0.889 70 L HN 0.313 nan 8.230 nan 0.000 0.433 71 L N -0.840 120.241 121.223 -0.236 0.000 2.013 71 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 71 L C 2.594 179.448 176.870 -0.026 0.000 1.073 71 L CA 1.967 56.769 54.840 -0.065 0.000 0.753 71 L CB -0.856 41.202 42.059 -0.002 0.000 0.890 71 L HN 0.332 nan 8.230 nan 0.000 0.432 72 T N -0.168 114.363 114.554 -0.038 0.000 2.821 72 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 72 T C 1.771 176.460 174.700 -0.018 0.000 1.046 72 T CA 0.917 63.006 62.100 -0.018 0.000 1.139 72 T CB -0.196 68.661 68.868 -0.019 0.000 0.871 72 T HN 0.084 nan 8.240 nan 0.000 0.454 73 L N 2.296 123.495 121.223 -0.040 0.000 1.994 73 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 73 L C 2.636 179.507 176.870 0.001 0.000 1.071 73 L CA 2.176 56.999 54.840 -0.029 0.000 0.745 73 L CB -1.194 40.838 42.059 -0.045 0.000 0.892 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 S N -0.939 114.770 115.700 0.014 0.000 2.359 74 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 74 S C 2.016 176.656 174.600 0.066 0.000 1.035 74 S CA 1.527 59.776 58.200 0.081 0.000 1.018 74 S CB -0.666 62.640 63.200 0.177 0.000 0.876 74 S HN 0.488 nan 8.310 nan 0.000 0.448 75 K N 0.640 121.071 120.400 0.051 0.000 2.097 75 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 75 K C 2.607 179.223 176.600 0.026 0.000 1.050 75 K CA 0.793 57.104 56.287 0.040 0.000 0.938 75 K CB -0.149 32.372 32.500 0.034 0.000 0.718 75 K HN 0.124 nan 8.250 nan 0.000 0.442 76 R N 1.212 121.721 120.500 0.016 0.000 2.073 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 76 R C 2.028 178.333 176.300 0.008 0.000 1.134 76 R CA 1.368 57.471 56.100 0.007 0.000 0.952 76 R CB -0.675 29.623 30.300 -0.003 0.000 0.850 76 R HN 0.034 nan 8.270 nan 0.000 0.433 77 V N 2.416 122.338 119.914 0.013 0.000 2.231 77 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 77 V C 2.254 178.361 176.094 0.021 0.000 1.054 77 V CA 2.184 64.493 62.300 0.016 0.000 1.015 77 V CB -0.785 31.058 31.823 0.033 0.000 0.638 77 V HN 0.364 nan 8.190 nan 0.000 0.444 78 N N -0.130 118.589 118.700 0.031 0.000 2.091 78 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 78 N C 1.937 177.457 175.510 0.018 0.000 1.021 78 N CA 2.124 55.191 53.050 0.028 0.000 0.862 78 N CB -0.288 38.219 38.487 0.034 0.000 1.018 78 N HN 0.707 nan 8.380 nan 0.000 0.429 79 E N 1.030 121.239 120.200 0.015 0.000 2.007 79 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 79 E C 2.281 178.885 176.600 0.006 0.000 0.999 79 E CA 0.712 57.118 56.400 0.010 0.000 0.811 79 E CB -0.122 29.583 29.700 0.008 0.000 0.762 79 E HN 0.232 nan 8.360 nan 0.000 0.450 80 L N 0.441 121.666 121.223 0.004 0.000 2.051 80 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 80 L C 2.585 179.456 176.870 0.001 0.000 1.076 80 L CA 0.844 55.684 54.840 -0.000 0.000 0.758 80 L CB -0.353 41.704 42.059 -0.004 0.000 0.890 80 L HN 0.261 nan 8.230 nan 0.000 0.433 81 L N -0.649 120.577 121.223 0.005 0.000 2.275 81 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 81 L C 2.672 179.544 176.870 0.004 0.000 1.119 81 L CA 1.569 56.413 54.840 0.006 0.000 0.790 81 L CB -0.972 41.094 42.059 0.012 0.000 0.919 81 L HN 0.158 nan 8.230 nan 0.000 0.443 82 A N -0.647 122.175 122.820 0.004 0.000 1.902 82 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 82 A C 1.637 179.221 177.584 -0.000 0.000 1.181 82 A CA 0.747 52.785 52.037 0.002 0.000 0.623 82 A CB -0.349 18.653 19.000 0.003 0.000 0.818 82 A HN 0.275 nan 8.150 nan 0.000 0.443 83 R N -0.439 120.061 120.500 -0.001 0.000 3.016 83 R HA 0.125 4.464 4.340 -0.000 0.000 0.285 83 R C 0.815 177.113 176.300 -0.003 0.000 1.041 83 R CA 0.660 56.759 56.100 -0.002 0.000 1.196 83 R CB -0.097 30.202 30.300 -0.002 0.000 1.160 83 R HN 0.380 nan 8.270 nan 0.000 0.530 84 S N 0.028 115.726 115.700 -0.004 0.000 2.512 84 S HA -0.028 4.442 4.470 -0.000 0.000 0.216 84 S C 0.646 175.243 174.600 -0.005 0.000 1.006 84 S CA 0.050 58.247 58.200 -0.005 0.000 0.915 84 S CB 0.278 63.475 63.200 -0.005 0.000 0.824 84 S HN 0.656 nan 8.310 nan 0.000 0.497 85 D N 0.902 121.299 120.400 -0.005 0.000 2.360 85 D HA 0.079 4.719 4.640 -0.000 0.000 0.210 85 D C 0.208 176.504 176.300 -0.007 0.000 1.047 85 D CA 0.237 54.233 54.000 -0.006 0.000 0.854 85 D CB 0.190 40.987 40.800 -0.005 0.000 0.936 85 D HN 0.132 nan 8.370 nan 0.000 0.514 86 V N 2.605 122.516 119.914 -0.006 0.000 2.384 86 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 86 V C -0.736 175.355 176.094 -0.005 0.000 1.020 86 V CA -0.579 61.718 62.300 -0.007 0.000 0.850 86 V CB 1.756 33.576 31.823 -0.006 0.000 0.987 86 V HN 0.157 nan 8.190 nan 0.000 0.436 87 D N 3.227 123.624 120.400 -0.006 0.000 3.100 87 D HA 0.453 5.093 4.640 -0.000 0.000 0.350 87 D C -0.186 176.112 176.300 -0.004 0.000 1.310 87 D CA -0.071 53.927 54.000 -0.004 0.000 0.741 87 D CB 1.056 41.853 40.800 -0.006 0.000 1.248 87 D HN 0.793 nan 8.370 nan 0.000 0.527 88 G N -0.692 108.106 108.800 -0.003 0.000 2.146 88 G HA2 0.404 4.364 3.960 -0.000 0.000 0.261 88 G HA3 0.404 4.364 3.960 -0.000 0.000 0.261 88 G C -1.878 173.017 174.900 -0.008 0.000 1.745 88 G CA -0.703 44.396 45.100 -0.001 0.000 0.905 88 G HN 0.198 nan 8.290 nan 0.000 0.746 89 V N 2.156 122.066 119.914 -0.006 0.000 2.525 89 V HA 0.626 4.746 4.120 -0.000 0.000 0.299 89 V C 0.037 176.105 176.094 -0.043 0.000 1.034 89 V CA -0.777 61.508 62.300 -0.025 0.000 0.863 89 V CB 1.776 33.584 31.823 -0.025 0.000 0.999 89 V HN 0.797 nan 8.190 nan 0.000 0.423 90 V N 6.386 126.263 119.914 -0.062 0.000 2.472 90 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 90 V C -0.186 175.813 176.094 -0.159 0.000 1.037 90 V CA -0.431 61.818 62.300 -0.085 0.000 0.908 90 V CB 1.871 33.663 31.823 -0.052 0.000 0.985 90 V HN 0.673 nan 8.190 nan 0.000 0.454 91 I N 2.806 123.205 120.570 -0.285 0.000 2.465 91 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 91 I C 0.124 176.066 176.117 -0.292 0.000 1.014 91 I CA -0.314 60.745 61.300 -0.401 0.000 1.093 91 I CB 2.271 39.761 38.000 -0.849 0.000 1.267 91 I HN 0.476 nan 8.210 nan 0.000 0.431 92 T N 4.835 119.305 114.554 -0.140 0.000 2.856 92 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 92 T C -0.628 174.114 174.700 0.071 0.000 0.980 92 T CA 0.007 62.094 62.100 -0.022 0.000 1.091 92 T CB 0.266 69.129 68.868 -0.010 0.000 0.936 92 T HN 0.462 nan 8.240 nan 0.000 0.503 93 H N 0.343 119.421 119.070 0.012 0.000 3.037 93 H HA 0.399 4.954 4.556 -0.000 0.000 0.336 93 H C -0.019 175.366 175.328 0.095 0.000 1.323 93 H CA -0.507 55.580 56.048 0.065 0.000 1.159 93 H CB 1.378 31.229 29.762 0.148 0.000 1.882 93 H HN 0.826 nan 8.280 nan 0.000 0.535 94 G N -0.049 108.595 108.800 -0.260 0.000 2.634 94 G HA2 0.235 4.195 3.960 -0.000 0.000 0.255 94 G HA3 0.235 4.195 3.960 -0.000 0.000 0.255 94 G C 1.009 176.028 174.900 0.198 0.000 1.205 94 G CA 0.317 45.390 45.100 -0.045 0.000 0.884 94 G HN 0.640 nan 8.290 nan 0.000 0.549 95 T N -2.537 112.146 114.554 0.215 0.000 3.051 95 T HA 0.027 4.377 4.350 -0.000 0.000 0.255 95 T C 1.366 176.267 174.700 0.335 0.000 1.085 95 T CA 1.032 63.346 62.100 0.358 0.000 1.109 95 T CB 0.106 69.214 68.868 0.400 0.000 0.921 95 T HN 0.342 nan 8.240 nan 0.000 0.488 96 D N 2.780 123.293 120.400 0.188 0.000 2.117 96 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 96 D C 2.030 178.426 176.300 0.161 0.000 0.987 96 D CA 2.049 56.132 54.000 0.139 0.000 0.829 96 D CB -0.335 40.503 40.800 0.064 0.000 0.961 96 D HN 0.686 nan 8.370 nan 0.000 0.460 97 T N -1.421 113.247 114.554 0.190 0.000 3.176 97 T HA 0.135 4.485 4.350 -0.000 0.000 0.263 97 T C 1.472 176.325 174.700 0.254 0.000 1.021 97 T CA -0.335 61.886 62.100 0.201 0.000 0.905 97 T CB -0.038 68.941 68.868 0.186 0.000 1.057 97 T HN -0.118 nan 8.240 nan 0.000 0.558 98 L N 1.880 123.266 121.223 0.271 0.000 2.549 98 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 98 L C 1.122 177.972 176.870 -0.033 0.000 1.162 98 L CA 1.339 56.243 54.840 0.107 0.000 0.834 98 L CB -0.666 41.434 42.059 0.069 0.000 0.947 98 L HN 0.174 nan 8.230 nan 0.000 0.452 99 D N -0.923 119.515 120.400 0.063 0.000 2.123 99 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 99 D C 1.897 178.193 176.300 -0.006 0.000 0.976 99 D CA 1.301 55.317 54.000 0.028 0.000 0.831 99 D CB 0.156 40.996 40.800 0.067 0.000 0.974 99 D HN 0.401 nan 8.370 nan 0.000 0.469 100 E N 0.309 120.529 120.200 0.033 0.000 2.012 100 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 100 E C 2.146 178.764 176.600 0.030 0.000 0.977 100 E CA 0.892 57.332 56.400 0.067 0.000 0.832 100 E CB -0.313 29.445 29.700 0.096 0.000 0.790 100 E HN -0.079 nan 8.360 nan 0.000 0.466 101 S N 1.203 116.882 115.700 -0.035 0.000 2.451 101 S HA -0.228 4.242 4.470 -0.000 0.000 0.272 101 S C -0.809 173.661 174.600 -0.217 0.000 1.136 101 S CA 2.366 60.495 58.200 -0.119 0.000 1.209 101 S CB -1.543 61.468 63.200 -0.314 0.000 1.130 101 S HN 0.178 nan 8.310 nan 0.000 0.440 102 P HA -0.066 nan 4.420 nan 0.000 0.218 102 P C 1.195 178.349 177.300 -0.243 0.000 1.149 102 P CA 0.842 63.473 63.100 -0.781 0.000 0.817 102 P CB -0.067 31.017 31.700 -1.025 0.000 0.785 103 Y N -1.056 119.117 120.300 -0.212 0.000 2.333 103 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 103 Y C 2.013 177.889 175.900 -0.039 0.000 1.144 103 Y CA 0.937 58.963 58.100 -0.124 0.000 1.228 103 Y CB -0.860 37.532 38.460 -0.113 0.000 0.985 103 Y HN -0.137 nan 8.280 nan 0.000 0.542 104 F N -0.070 119.762 119.950 -0.195 0.000 2.128 104 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 104 F C 1.786 177.486 175.800 -0.167 0.000 1.100 104 F CA 1.433 59.308 58.000 -0.209 0.000 1.260 104 F CB -0.428 38.517 39.000 -0.092 0.000 1.009 104 F HN -0.069 nan 8.300 nan 0.000 0.476 105 L N 0.209 121.585 121.223 0.254 0.000 2.551 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.228 105 L C 1.511 178.416 176.870 0.059 0.000 1.153 105 L CA 0.961 55.920 54.840 0.198 0.000 0.851 105 L CB -0.929 41.267 42.059 0.228 0.000 0.959 105 L HN 0.236 nan 8.230 nan 0.000 0.451 106 N N 0.272 118.940 118.700 -0.054 0.000 2.446 106 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 106 N C 1.312 176.767 175.510 -0.091 0.000 1.054 106 N CA 0.569 53.577 53.050 -0.070 0.000 0.905 106 N CB 0.288 38.700 38.487 -0.126 0.000 0.973 106 N HN 0.267 nan 8.380 nan 0.000 0.448 107 L N -0.549 120.553 121.223 -0.202 0.000 2.857 107 L HA 0.286 4.626 4.340 -0.000 0.000 0.249 107 L C 0.271 177.084 176.870 -0.095 0.000 1.172 107 L CA 0.263 55.002 54.840 -0.168 0.000 0.980 107 L CB 0.412 42.196 42.059 -0.458 0.000 1.299 107 L HN 0.253 nan 8.230 nan 0.000 0.535 108 T N -4.418 110.109 114.554 -0.045 0.000 3.403 108 T HA 0.251 4.601 4.350 -0.000 0.000 0.308 108 T C -0.095 174.641 174.700 0.059 0.000 0.952 108 T CA -0.162 61.948 62.100 0.018 0.000 0.970 108 T CB 0.112 69.000 68.868 0.033 0.000 1.189 108 T HN -0.165 nan 8.240 nan 0.000 0.528 109 V N 2.438 122.382 119.914 0.051 0.000 2.370 109 V HA 0.390 4.510 4.120 -0.000 0.000 0.283 109 V C 0.979 177.089 176.094 0.026 0.000 1.023 109 V CA -0.648 61.681 62.300 0.050 0.000 0.857 109 V CB 1.582 33.441 31.823 0.060 0.000 0.985 109 V HN 0.365 nan 8.190 nan 0.000 0.443 110 K N 1.959 122.372 120.400 0.021 0.000 2.365 110 K HA 0.027 4.347 4.320 -0.000 0.000 0.199 110 K C 1.036 177.634 176.600 -0.005 0.000 1.045 110 K CA 0.442 56.732 56.287 0.004 0.000 0.962 110 K CB 0.235 32.739 32.500 0.006 0.000 0.759 110 K HN 0.569 nan 8.250 nan 0.000 0.469 111 S N 1.181 116.885 115.700 0.006 0.000 2.687 111 S HA 0.075 4.545 4.470 -0.000 0.000 0.283 111 S C -0.173 174.429 174.600 0.004 0.000 1.170 111 S CA -0.810 57.391 58.200 0.002 0.000 1.008 111 S CB 1.147 64.353 63.200 0.009 0.000 1.026 111 S HN 0.264 nan 8.310 nan 0.000 0.541 112 D N 0.899 121.298 120.400 -0.001 0.000 2.462 112 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 112 D C 0.008 176.318 176.300 0.017 0.000 1.173 112 D CA -0.245 53.759 54.000 0.006 0.000 0.831 112 D CB 0.078 40.870 40.800 -0.014 0.000 1.001 112 D HN 0.240 nan 8.370 nan 0.000 0.499 113 K N 0.844 121.254 120.400 0.017 0.000 2.126 113 K HA 0.314 4.634 4.320 -0.000 0.000 0.257 113 K C -2.410 174.209 176.600 0.031 0.000 1.007 113 K CA -1.849 54.448 56.287 0.017 0.000 0.928 113 K CB 0.375 32.882 32.500 0.011 0.000 1.013 113 K HN -0.038 nan 8.250 nan 0.000 0.473 114 P HA -0.053 nan 4.420 nan 0.000 0.260 114 P C -1.157 176.175 177.300 0.053 0.000 1.185 114 P CA 0.259 63.385 63.100 0.043 0.000 0.763 114 P CB 0.368 32.087 31.700 0.032 0.000 0.776 115 V N 5.319 125.282 119.914 0.082 0.000 2.445 115 V HA 0.247 4.367 4.120 -0.000 0.000 0.283 115 V C 0.086 176.285 176.094 0.176 0.000 1.014 115 V CA -0.665 61.701 62.300 0.111 0.000 0.852 115 V CB 1.784 33.690 31.823 0.138 0.000 1.021 115 V HN 0.357 nan 8.190 nan 0.000 0.435 116 V N 1.246 121.249 119.914 0.148 0.000 2.581 116 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 116 V C -0.842 175.388 176.094 0.227 0.000 1.041 116 V CA -0.678 61.743 62.300 0.201 0.000 0.907 116 V CB 1.961 33.851 31.823 0.112 0.000 0.994 116 V HN 0.401 nan 8.190 nan 0.000 0.442 117 F N 2.375 122.312 119.950 -0.021 0.000 2.458 117 F HA 0.864 5.391 4.527 -0.000 0.000 0.330 117 F C 0.188 175.979 175.800 -0.015 0.000 1.082 117 F CA -0.791 57.192 58.000 -0.028 0.000 0.995 117 F CB 2.210 41.164 39.000 -0.077 0.000 1.170 117 F HN 0.496 nan 8.300 nan 0.000 0.478 118 V N 1.091 121.086 119.914 0.135 0.000 2.925 118 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 118 V C -0.496 175.671 176.094 0.121 0.000 1.104 118 V CA -0.929 61.433 62.300 0.103 0.000 0.954 118 V CB 1.213 33.074 31.823 0.063 0.000 1.022 118 V HN 1.034 nan 8.190 nan 0.000 0.427 119 A N 1.952 124.849 122.820 0.128 0.000 2.524 119 A HA 1.104 5.424 4.320 -0.000 0.000 0.303 119 A C -0.921 176.752 177.584 0.148 0.000 1.195 119 A CA -0.199 51.928 52.037 0.150 0.000 0.651 119 A CB 1.549 20.669 19.000 0.201 0.000 1.323 119 A HN 2.338 nan 8.150 nan 0.000 0.479 120 A N -1.436 121.479 122.820 0.158 0.000 2.612 120 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 120 A C -0.365 177.307 177.584 0.148 0.000 1.075 120 A CA 0.263 52.385 52.037 0.140 0.000 0.680 120 A CB 0.996 20.055 19.000 0.100 0.000 1.279 120 A HN 1.363 nan 8.150 nan 0.000 0.411 121 M N -0.263 119.410 119.600 0.122 0.000 2.337 121 M HA 0.304 4.784 4.480 -0.000 0.000 0.256 121 M C 0.490 176.849 176.300 0.099 0.000 1.075 121 M CA 0.675 56.039 55.300 0.106 0.000 1.024 121 M CB 0.235 32.877 32.600 0.070 0.000 1.429 121 M HN 0.615 nan 8.290 nan 0.000 0.497 122 R N 0.685 121.234 120.500 0.082 0.000 2.445 122 R HA 0.444 4.784 4.340 -0.000 0.000 0.308 122 R C -2.527 173.790 176.300 0.029 0.000 0.961 122 R CA -1.861 54.273 56.100 0.057 0.000 0.862 122 R CB 1.103 31.420 30.300 0.029 0.000 1.144 122 R HN -0.041 nan 8.270 nan 0.000 0.447 123 P HA -0.068 nan 4.420 nan 0.000 0.266 123 P C 0.021 177.232 177.300 -0.147 0.000 1.193 123 P CA 0.266 63.236 63.100 -0.217 0.000 0.770 123 P CB 0.741 32.131 31.700 -0.516 0.000 0.836 124 A N 2.289 125.023 122.820 -0.143 0.000 2.076 124 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 124 A C 1.139 178.668 177.584 -0.092 0.000 1.160 124 A CA 1.916 53.903 52.037 -0.084 0.000 0.653 124 A CB -1.227 17.734 19.000 -0.065 0.000 0.801 124 A HN 0.612 nan 8.150 nan 0.000 0.455 125 T N -2.430 112.038 114.554 -0.144 0.000 3.375 125 T HA 0.695 5.045 4.350 -0.000 0.000 0.363 125 T C -0.441 174.194 174.700 -0.107 0.000 1.837 125 T CA 0.128 62.158 62.100 -0.117 0.000 1.445 125 T CB 0.084 68.872 68.868 -0.132 0.000 1.089 125 T HN 1.122 nan 8.240 nan 0.000 0.722 126 A N 3.978 126.755 122.820 -0.072 0.000 2.555 126 A HA 0.593 4.912 4.320 -0.000 0.000 0.297 126 A C -0.005 177.561 177.584 -0.031 0.000 1.060 126 A CA -1.217 50.790 52.037 -0.050 0.000 0.710 126 A CB 0.929 19.900 19.000 -0.049 0.000 1.282 126 A HN 0.885 nan 8.150 nan 0.000 0.399 127 I N 0.124 120.681 120.570 -0.022 0.000 2.828 127 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 127 I C 0.212 176.322 176.117 -0.013 0.000 1.206 127 I CA 1.246 62.536 61.300 -0.016 0.000 1.420 127 I CB -0.979 37.014 38.000 -0.012 0.000 1.368 127 I HN 1.010 nan 8.210 nan 0.000 0.556 128 S N 3.060 118.752 115.700 -0.013 0.000 3.727 128 S HA -0.036 4.434 4.470 -0.000 0.000 0.444 128 S C 0.322 174.918 174.600 -0.006 0.000 0.867 128 S CA 0.484 58.679 58.200 -0.009 0.000 1.324 128 S CB -1.572 61.624 63.200 -0.007 0.000 0.890 128 S HN 1.457 nan 8.310 nan 0.000 0.599 129 A N 1.415 124.230 122.820 -0.008 0.000 2.301 129 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 129 A C 1.150 178.739 177.584 0.008 0.000 1.185 129 A CA -0.211 51.825 52.037 -0.002 0.000 0.830 129 A CB 0.458 19.450 19.000 -0.014 0.000 1.112 129 A HN 0.545 nan 8.150 nan 0.000 0.508 130 D N 3.063 123.476 120.400 0.022 0.000 2.224 130 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 130 D C 1.575 177.900 176.300 0.043 0.000 0.965 130 D CA 1.260 55.280 54.000 0.033 0.000 0.852 130 D CB -0.886 39.941 40.800 0.046 0.000 0.947 130 D HN 0.555 nan 8.370 nan 0.000 0.494 131 G N 2.206 111.032 108.800 0.044 0.000 2.649 131 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 131 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 131 G C -0.539 174.392 174.900 0.052 0.000 1.189 131 G CA 1.374 46.504 45.100 0.050 0.000 0.777 131 G HN 0.344 nan 8.290 nan 0.000 0.602 132 P HA -0.164 nan 4.420 nan 0.000 0.216 132 P C 2.023 179.368 177.300 0.075 0.000 1.157 132 P CA 1.790 64.918 63.100 0.048 0.000 0.880 132 P CB -0.129 31.584 31.700 0.022 0.000 0.791 133 M N -0.991 118.641 119.600 0.054 0.000 2.200 133 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 133 M C 1.393 177.764 176.300 0.119 0.000 1.066 133 M CA 1.782 57.122 55.300 0.067 0.000 1.127 133 M CB -1.259 31.354 32.600 0.021 0.000 1.379 133 M HN -0.232 nan 8.290 nan 0.000 0.420 134 N N 0.215 118.969 118.700 0.091 0.000 2.120 134 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 134 N C 1.512 177.078 175.510 0.094 0.000 1.024 134 N CA 1.567 54.671 53.050 0.090 0.000 0.852 134 N CB -0.615 37.922 38.487 0.083 0.000 1.003 134 N HN 0.409 nan 8.380 nan 0.000 0.424 135 L N -0.144 121.136 121.223 0.095 0.000 1.988 135 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 135 L C 2.002 178.925 176.870 0.090 0.000 1.071 135 L CA 1.635 56.521 54.840 0.078 0.000 0.744 135 L CB -1.367 40.735 42.059 0.072 0.000 0.893 135 L HN 0.249 nan 8.230 nan 0.000 0.433 136 Y N 0.527 120.835 120.300 0.013 0.000 2.365 136 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 136 Y C 1.966 177.874 175.900 0.013 0.000 1.162 136 Y CA 1.498 59.604 58.100 0.011 0.000 1.260 136 Y CB -0.689 37.776 38.460 0.009 0.000 0.976 136 Y HN 0.275 nan 8.280 nan 0.000 0.548 137 G N -0.312 108.585 108.800 0.162 0.000 2.551 137 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.214 137 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.214 137 G C 1.877 176.781 174.900 0.006 0.000 1.250 137 G CA 0.913 46.071 45.100 0.096 0.000 0.825 137 G HN 0.530 nan 8.290 nan 0.000 0.549 138 A N -0.130 122.704 122.820 0.023 0.000 2.009 138 A HA -0.071 4.249 4.320 -0.000 0.000 0.222 138 A C 2.587 180.161 177.584 -0.016 0.000 1.175 138 A CA 2.235 54.281 52.037 0.016 0.000 0.651 138 A CB -0.736 18.281 19.000 0.029 0.000 0.815 138 A HN 0.310 nan 8.150 nan 0.000 0.459 139 V N -0.089 119.789 119.914 -0.061 0.000 2.244 139 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 139 V C 2.489 178.522 176.094 -0.103 0.000 1.042 139 V CA 2.429 64.676 62.300 -0.089 0.000 1.006 139 V CB -0.663 31.077 31.823 -0.138 0.000 0.641 139 V HN 0.686 nan 8.190 nan 0.000 0.446 140 K N 0.319 120.618 120.400 -0.169 0.000 2.163 140 K HA -0.230 4.089 4.320 -0.000 0.000 0.210 140 K C 1.712 178.289 176.600 -0.038 0.000 1.048 140 K CA 2.177 58.382 56.287 -0.137 0.000 0.928 140 K CB -0.673 31.740 32.500 -0.145 0.000 0.716 140 K HN 0.343 nan 8.250 nan 0.000 0.459 141 V N 0.150 120.062 119.914 -0.003 0.000 2.488 141 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 141 V C 2.319 178.442 176.094 0.048 0.000 1.046 141 V CA 1.587 63.922 62.300 0.057 0.000 1.053 141 V CB -0.718 31.155 31.823 0.083 0.000 0.679 141 V HN 0.500 nan 8.190 nan 0.000 0.458 142 A N 0.573 123.404 122.820 0.017 0.000 1.883 142 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 142 A C 2.127 179.712 177.584 0.001 0.000 1.186 142 A CA 1.868 53.911 52.037 0.011 0.000 0.624 142 A CB -0.758 18.238 19.000 -0.006 0.000 0.822 142 A HN 0.623 nan 8.150 nan 0.000 0.444 143 A N -0.783 122.028 122.820 -0.014 0.000 2.281 143 A HA 0.213 4.533 4.320 -0.000 0.000 0.231 143 A C 0.309 177.888 177.584 -0.008 0.000 1.317 143 A CA 0.392 52.418 52.037 -0.018 0.000 0.959 143 A CB -0.399 18.580 19.000 -0.035 0.000 0.900 143 A HN 0.391 nan 8.150 nan 0.000 0.497 144 D N -0.090 120.314 120.400 0.007 0.000 2.471 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 144 D C 0.695 176.993 176.300 -0.004 0.000 1.116 144 D CA -0.387 53.621 54.000 0.013 0.000 0.853 144 D CB 1.074 41.906 40.800 0.052 0.000 1.123 144 D HN 0.195 nan 8.370 nan 0.000 0.540 145 K N 2.837 123.226 120.400 -0.017 0.000 2.360 145 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 145 K C 1.006 177.569 176.600 -0.061 0.000 1.046 145 K CA 0.846 57.114 56.287 -0.031 0.000 0.940 145 K CB 0.242 32.725 32.500 -0.028 0.000 0.748 145 K HN 0.337 nan 8.250 nan 0.000 0.465 146 N N -0.128 118.525 118.700 -0.078 0.000 2.494 146 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 146 N C 1.111 176.433 175.510 -0.313 0.000 1.076 146 N CA 0.670 53.618 53.050 -0.169 0.000 0.908 146 N CB 0.300 38.700 38.487 -0.145 0.000 0.967 146 N HN 0.092 nan 8.380 nan 0.000 0.449 147 S N 0.355 115.949 115.700 -0.177 0.000 2.446 147 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 147 S C 0.983 175.530 174.600 -0.089 0.000 1.016 147 S CA -0.224 57.889 58.200 -0.143 0.000 0.943 147 S CB 0.389 63.620 63.200 0.052 0.000 0.786 147 S HN 0.329 nan 8.310 nan 0.000 0.508 148 R N 1.464 121.926 120.500 -0.063 0.000 2.504 148 R HA 0.193 4.533 4.340 -0.000 0.000 0.291 148 R C 0.801 177.083 176.300 -0.030 0.000 0.974 148 R CA 1.126 57.207 56.100 -0.031 0.000 1.077 148 R CB -0.374 29.908 30.300 -0.029 0.000 0.926 148 R HN 0.356 nan 8.270 nan 0.000 0.407 149 G N 4.138 112.946 108.800 0.013 0.000 2.165 149 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.226 149 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.226 149 G C 0.207 175.167 174.900 0.100 0.000 1.035 149 G CA 0.257 45.386 45.100 0.049 0.000 0.744 149 G HN 0.741 nan 8.290 nan 0.000 0.501 150 R N -0.278 120.270 120.500 0.079 0.000 2.600 150 R HA 0.498 4.838 4.340 -0.000 0.000 0.392 150 R C 1.188 177.436 176.300 -0.087 0.000 1.032 150 R CA 0.185 56.296 56.100 0.019 0.000 1.139 150 R CB 0.855 31.151 30.300 -0.005 0.000 1.400 150 R HN 1.589 nan 8.270 nan 0.000 0.566 151 G N 0.918 109.732 108.800 0.023 0.000 2.795 151 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.664 151 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.664 151 G C -0.254 174.655 174.900 0.015 0.000 1.381 151 G CA -0.799 44.284 45.100 -0.028 0.000 0.853 151 G HN 0.014 nan 8.290 nan 0.000 0.545 152 V N 0.839 120.764 119.914 0.019 0.000 2.694 152 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 152 V C 1.169 177.264 176.094 0.001 0.000 1.054 152 V CA 0.705 63.021 62.300 0.027 0.000 1.161 152 V CB 0.495 32.306 31.823 -0.021 0.000 0.916 152 V HN 0.636 nan 8.190 nan 0.000 0.490 153 L N 5.609 126.868 121.223 0.060 0.000 2.346 153 L HA 0.691 5.030 4.340 -0.000 0.000 0.274 153 L C -0.662 176.248 176.870 0.066 0.000 1.007 153 L CA -0.874 54.004 54.840 0.062 0.000 0.818 153 L CB 1.947 44.069 42.059 0.104 0.000 1.284 153 L HN 0.306 nan 8.230 nan 0.000 0.424 154 V N 2.701 122.628 119.914 0.021 0.000 2.495 154 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 154 V C -0.287 175.829 176.094 0.036 0.000 1.031 154 V CA -0.650 61.648 62.300 -0.004 0.000 0.871 154 V CB 2.205 33.962 31.823 -0.111 0.000 0.988 154 V HN 0.465 nan 8.190 nan 0.000 0.432 155 V N 6.484 126.429 119.914 0.051 0.000 2.524 155 V HA 0.697 4.817 4.120 -0.000 0.000 0.297 155 V C -1.203 174.924 176.094 0.056 0.000 1.035 155 V CA -0.423 61.906 62.300 0.049 0.000 0.867 155 V CB 1.568 33.422 31.823 0.052 0.000 1.004 155 V HN 0.817 nan 8.190 nan 0.000 0.426 156 L N 2.502 123.759 121.223 0.058 0.000 2.666 156 L HA 0.698 5.038 4.340 -0.000 0.000 0.259 156 L C -0.437 176.474 176.870 0.069 0.000 0.919 156 L CA -0.976 53.916 54.840 0.087 0.000 0.927 156 L CB 1.039 43.188 42.059 0.149 0.000 1.423 156 L HN 0.415 nan 8.230 nan 0.000 0.426 157 N N 1.797 120.525 118.700 0.047 0.000 2.862 157 N HA -0.171 4.569 4.740 -0.000 0.000 0.246 157 N C -0.138 175.345 175.510 -0.046 0.000 1.101 157 N CA 1.206 54.264 53.050 0.013 0.000 0.679 157 N CB -0.986 37.520 38.487 0.030 0.000 0.986 157 N HN 0.984 nan 8.380 nan 0.000 0.557 158 D N -2.153 118.228 120.400 -0.031 0.000 2.983 158 D HA -0.257 4.382 4.640 -0.000 0.000 0.225 158 D C -0.417 175.802 176.300 -0.135 0.000 1.174 158 D CA 1.030 54.997 54.000 -0.056 0.000 0.831 158 D CB -0.303 40.465 40.800 -0.052 0.000 1.104 158 D HN 0.498 nan 8.370 nan 0.000 0.421 159 R N 0.345 120.742 120.500 -0.171 0.000 2.778 159 R HA 0.599 4.939 4.340 -0.000 0.000 0.277 159 R C 0.278 176.491 176.300 -0.146 0.000 0.977 159 R CA -0.754 55.150 56.100 -0.325 0.000 0.950 159 R CB 1.646 31.573 30.300 -0.622 0.000 1.165 159 R HN -0.022 nan 8.270 nan 0.000 0.474 160 I N 1.507 122.015 120.570 -0.104 0.000 2.466 160 I HA 0.352 4.522 4.170 -0.000 0.000 0.279 160 I C 0.350 176.568 176.117 0.168 0.000 1.033 160 I CA -0.515 60.797 61.300 0.020 0.000 1.123 160 I CB 1.092 39.058 38.000 -0.057 0.000 1.237 160 I HN 0.593 nan 8.210 nan 0.000 0.460 161 G N 3.007 111.928 108.800 0.201 0.000 2.495 161 G HA2 0.439 4.399 3.960 -0.000 0.000 0.318 161 G HA3 0.439 4.399 3.960 -0.000 0.000 0.318 161 G C -0.393 174.575 174.900 0.113 0.000 1.257 161 G CA -0.454 44.790 45.100 0.239 0.000 0.962 161 G HN 0.482 nan 8.290 nan 0.000 0.483 162 S N 0.470 116.234 115.700 0.106 0.000 2.568 162 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 162 S C 1.708 176.262 174.600 -0.077 0.000 1.338 162 S CA 0.366 58.559 58.200 -0.012 0.000 1.045 162 S CB 0.977 64.136 63.200 -0.068 0.000 0.873 162 S HN 1.287 nan 8.310 nan 0.000 0.516 163 A N 3.836 126.580 122.820 -0.126 0.000 2.168 163 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 163 A C 2.009 179.531 177.584 -0.103 0.000 1.152 163 A CA 1.128 53.092 52.037 -0.122 0.000 0.716 163 A CB -0.437 18.488 19.000 -0.124 0.000 0.794 163 A HN 0.853 nan 8.150 nan 0.000 0.465 164 R N -1.428 118.914 120.500 -0.264 0.000 2.210 164 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 164 R C 0.683 176.717 176.300 -0.442 0.000 1.010 164 R CA 1.354 57.206 56.100 -0.413 0.000 1.008 164 R CB -0.438 29.471 30.300 -0.651 0.000 0.923 164 R HN 0.414 nan 8.270 nan 0.000 0.469 165 F N -0.379 119.526 119.950 -0.075 0.000 2.592 165 F HA 0.371 4.898 4.527 -0.000 0.000 0.280 165 F C 0.727 176.483 175.800 -0.073 0.000 1.083 165 F CA -0.953 56.997 58.000 -0.083 0.000 1.365 165 F CB -0.252 38.705 39.000 -0.072 0.000 1.100 165 F HN -0.222 nan 8.300 nan 0.000 0.633 166 I N 1.548 122.189 120.570 0.117 0.000 3.045 166 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 166 I C 0.635 176.806 176.117 0.090 0.000 1.238 166 I CA 0.183 61.537 61.300 0.091 0.000 1.396 166 I CB -0.252 37.778 38.000 0.050 0.000 1.355 166 I HN 0.278 nan 8.210 nan 0.000 0.601 167 S N 3.073 118.902 115.700 0.215 0.000 2.622 167 S HA 0.266 4.736 4.470 -0.000 0.000 0.275 167 S C -0.851 174.025 174.600 0.460 0.000 1.112 167 S CA -1.194 57.174 58.200 0.281 0.000 0.837 167 S CB 1.273 64.551 63.200 0.130 0.000 1.082 167 S HN 0.581 nan 8.310 nan 0.000 0.456 168 K N 1.847 122.478 120.400 0.386 0.000 2.167 168 K HA 0.238 4.557 4.320 -0.000 0.000 0.275 168 K C 1.568 178.123 176.600 -0.076 0.000 1.103 168 K CA 0.460 56.697 56.287 -0.085 0.000 0.963 168 K CB -0.258 32.215 32.500 -0.045 0.000 1.243 168 K HN 0.766 nan 8.250 nan 0.000 0.407 169 T N 0.847 115.348 114.554 -0.089 0.000 2.777 169 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 169 T C 0.957 175.616 174.700 -0.068 0.000 1.040 169 T CA 0.632 62.703 62.100 -0.049 0.000 1.141 169 T CB -0.071 68.780 68.868 -0.028 0.000 0.868 169 T HN 0.449 nan 8.240 nan 0.000 0.444 170 N N 0.237 118.871 118.700 -0.111 0.000 2.483 170 N HA 0.527 5.266 4.740 -0.000 0.000 0.285 170 N C 0.757 176.203 175.510 -0.108 0.000 1.210 170 N CA 0.091 53.087 53.050 -0.091 0.000 0.931 170 N CB 1.917 40.355 38.487 -0.081 0.000 1.220 170 N HN 0.233 nan 8.380 nan 0.000 0.542 171 A N 0.252 123.027 122.820 -0.075 0.000 2.147 171 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 171 A C 0.806 178.353 177.584 -0.061 0.000 1.160 171 A CA 0.604 52.601 52.037 -0.066 0.000 0.781 171 A CB 0.104 19.076 19.000 -0.046 0.000 0.842 171 A HN 0.611 nan 8.150 nan 0.000 0.475 172 S N -1.993 113.672 115.700 -0.059 0.000 2.800 172 S HA 0.117 4.587 4.470 -0.000 0.000 0.266 172 S C 0.521 175.099 174.600 -0.037 0.000 1.029 172 S CA 0.207 58.383 58.200 -0.040 0.000 1.302 172 S CB 0.019 63.205 63.200 -0.024 0.000 1.212 172 S HN 0.417 nan 8.310 nan 0.000 0.683 173 T N 1.468 115.990 114.554 -0.054 0.000 2.788 173 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 173 T C 1.112 175.785 174.700 -0.045 0.000 1.007 173 T CA -0.327 61.747 62.100 -0.042 0.000 1.005 173 T CB 0.264 69.107 68.868 -0.043 0.000 1.012 173 T HN 0.149 nan 8.240 nan 0.000 0.530 174 L N 1.028 122.241 121.223 -0.018 0.000 2.375 174 L HA 0.146 4.486 4.340 -0.000 0.000 0.215 174 L C 1.151 178.029 176.870 0.013 0.000 1.108 174 L CA 0.939 55.782 54.840 0.004 0.000 0.830 174 L CB -0.190 41.880 42.059 0.018 0.000 0.959 174 L HN 0.766 nan 8.230 nan 0.000 0.457 175 D N -3.306 117.096 120.400 0.002 0.000 2.525 175 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 175 D C 1.451 177.754 176.300 0.006 0.000 1.202 175 D CA 0.002 54.022 54.000 0.034 0.000 0.828 175 D CB 0.275 41.099 40.800 0.040 0.000 1.008 175 D HN -0.201 nan 8.370 nan 0.000 0.493 176 T N -0.611 113.877 114.554 -0.110 0.000 2.803 176 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 176 T C 0.023 174.563 174.700 -0.267 0.000 1.052 176 T CA 0.796 62.743 62.100 -0.255 0.000 1.136 176 T CB -0.374 68.217 68.868 -0.463 0.000 0.864 176 T HN 0.139 nan 8.240 nan 0.000 0.467 177 F N 3.142 123.151 119.950 0.098 0.000 2.421 177 F HA 0.485 5.011 4.527 -0.000 0.000 0.358 177 F C 0.485 176.404 175.800 0.198 0.000 1.115 177 F CA -0.784 57.289 58.000 0.122 0.000 1.160 177 F CB 0.633 39.710 39.000 0.128 0.000 1.123 177 F HN 0.141 nan 8.300 nan 0.000 0.508 178 K N 1.175 121.740 120.400 0.276 0.000 2.587 178 K HA 0.838 5.158 4.320 -0.000 0.000 0.276 178 K C -1.792 174.751 176.600 -0.095 0.000 0.956 178 K CA -1.207 55.113 56.287 0.056 0.000 0.857 178 K CB 1.643 34.193 32.500 0.083 0.000 1.431 178 K HN 0.403 nan 8.250 nan 0.000 0.420 179 A N 2.747 125.369 122.820 -0.331 0.000 2.690 179 A HA 0.405 4.725 4.320 -0.000 0.000 0.342 179 A C -1.995 175.450 177.584 -0.231 0.000 1.410 179 A CA -1.767 50.137 52.037 -0.222 0.000 0.958 179 A CB 0.016 18.884 19.000 -0.220 0.000 1.153 179 A HN 0.599 nan 8.150 nan 0.000 0.497 180 P HA -0.254 nan 4.420 nan 0.000 0.210 180 P C 1.179 178.394 177.300 -0.143 0.000 1.151 180 P CA 1.589 64.618 63.100 -0.119 0.000 0.949 180 P CB 0.388 32.042 31.700 -0.077 0.000 0.786 181 E N -1.599 118.508 120.200 -0.155 0.000 2.482 181 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 181 E C 1.111 177.551 176.600 -0.266 0.000 1.047 181 E CA 0.830 57.125 56.400 -0.175 0.000 0.869 181 E CB -0.194 29.417 29.700 -0.148 0.000 0.836 181 E HN 0.252 nan 8.360 nan 0.000 0.520 182 E N -1.697 118.289 120.200 -0.357 0.000 2.508 182 E HA 0.327 4.677 4.350 -0.000 0.000 0.217 182 E C 0.554 176.965 176.600 -0.314 0.000 0.896 182 E CA 0.374 56.480 56.400 -0.489 0.000 1.118 182 E CB 1.157 30.179 29.700 -1.130 0.000 1.133 182 E HN 0.193 nan 8.360 nan 0.000 0.526 183 G N 0.245 108.870 108.800 -0.291 0.000 2.693 183 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 183 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 183 G C -0.946 173.769 174.900 -0.308 0.000 1.354 183 G CA -0.487 44.444 45.100 -0.283 0.000 0.873 183 G HN 0.069 nan 8.290 nan 0.000 0.562 184 Y N -0.527 119.792 120.300 0.032 0.000 2.457 184 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 184 Y C 1.738 177.674 175.900 0.060 0.000 1.119 184 Y CA -0.716 57.414 58.100 0.051 0.000 1.143 184 Y CB 1.405 39.883 38.460 0.030 0.000 1.230 184 Y HN 0.428 nan 8.280 nan 0.000 0.469 185 L N 1.077 122.451 121.223 0.251 0.000 2.072 185 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 185 L C 1.041 177.996 176.870 0.142 0.000 1.079 185 L CA 1.259 56.216 54.840 0.196 0.000 0.752 185 L CB -0.285 41.899 42.059 0.208 0.000 0.906 185 L HN 0.819 nan 8.230 nan 0.000 0.436 186 G N -1.672 107.150 108.800 0.036 0.000 2.608 186 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 186 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 186 G C -2.190 172.629 174.900 -0.135 0.000 1.425 186 G CA -0.268 44.760 45.100 -0.121 0.000 0.787 186 G HN -0.232 nan 8.290 nan 0.000 0.484 187 V N -0.299 119.544 119.914 -0.118 0.000 3.040 187 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 187 V C -1.320 174.761 176.094 -0.022 0.000 1.115 187 V CA -1.008 61.230 62.300 -0.103 0.000 0.998 187 V CB 1.959 33.717 31.823 -0.109 0.000 1.042 187 V HN 0.913 nan 8.190 nan 0.000 0.433 188 I N 6.247 126.805 120.570 -0.021 0.000 2.405 188 I HA 0.609 4.779 4.170 -0.000 0.000 0.280 188 I C -1.069 175.089 176.117 0.069 0.000 1.027 188 I CA -0.127 61.206 61.300 0.054 0.000 1.161 188 I CB 0.560 38.575 38.000 0.026 0.000 1.300 188 I HN 0.419 nan 8.210 nan 0.000 0.463 189 I N 6.595 127.250 120.570 0.142 0.000 2.646 189 I HA 0.726 4.896 4.170 -0.000 0.000 0.299 189 I C 0.981 177.189 176.117 0.152 0.000 1.036 189 I CA 0.001 61.352 61.300 0.085 0.000 1.074 189 I CB 0.965 38.947 38.000 -0.029 0.000 1.258 189 I HN 0.755 nan 8.210 nan 0.000 0.430 190 G N 5.118 113.969 108.800 0.086 0.000 2.543 190 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.286 190 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.286 190 G C 0.112 175.066 174.900 0.090 0.000 1.153 190 G CA 0.788 45.940 45.100 0.087 0.000 0.968 190 G HN 0.619 nan 8.290 nan 0.000 0.544 191 D N 0.733 121.192 120.400 0.099 0.000 2.636 191 D HA 0.356 4.996 4.640 -0.000 0.000 0.270 191 D C 0.217 176.563 176.300 0.076 0.000 1.430 191 D CA 0.080 54.138 54.000 0.097 0.000 0.796 191 D CB 0.049 40.898 40.800 0.082 0.000 1.117 191 D HN 0.498 nan 8.370 nan 0.000 0.480 192 K N 0.071 120.513 120.400 0.070 0.000 2.385 192 K HA 0.542 4.862 4.320 -0.000 0.000 0.248 192 K C -0.424 176.148 176.600 -0.047 0.000 0.955 192 K CA -0.892 55.375 56.287 -0.033 0.000 0.816 192 K CB 2.667 35.084 32.500 -0.138 0.000 1.250 192 K HN -0.045 nan 8.250 nan 0.000 0.434 193 I N 1.503 121.999 120.570 -0.124 0.000 2.577 193 I HA 0.299 4.468 4.170 -0.000 0.000 0.300 193 I C -0.889 175.074 176.117 -0.257 0.000 0.990 193 I CA -0.751 60.496 61.300 -0.087 0.000 1.283 193 I CB 0.594 38.575 38.000 -0.032 0.000 1.411 193 I HN 0.436 nan 8.210 nan 0.000 0.515 194 Y N 3.379 123.594 120.300 -0.141 0.000 2.331 194 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 194 Y C -0.970 174.809 175.900 -0.201 0.000 1.020 194 Y CA -0.627 57.425 58.100 -0.080 0.000 1.136 194 Y CB 1.232 39.664 38.460 -0.046 0.000 1.157 194 Y HN 0.282 nan 8.280 nan 0.000 0.444 195 Y N 2.551 122.937 120.300 0.143 0.000 2.328 195 Y HA 0.286 4.836 4.550 -0.000 0.000 0.337 195 Y C 0.965 176.930 175.900 0.109 0.000 1.008 195 Y CA -0.206 57.959 58.100 0.107 0.000 1.129 195 Y CB 1.621 40.120 38.460 0.064 0.000 1.185 195 Y HN 0.651 nan 8.280 nan 0.000 0.476 196 Q N 1.097 121.019 119.800 0.204 0.000 2.378 196 Q HA 0.167 4.507 4.340 -0.000 0.000 0.229 196 Q C -0.126 175.956 176.000 0.137 0.000 0.882 196 Q CA 0.475 56.369 55.803 0.151 0.000 0.936 196 Q CB 1.010 29.813 28.738 0.109 0.000 1.092 196 Q HN 0.794 nan 8.270 nan 0.000 0.535 197 T N -1.791 112.859 114.554 0.159 0.000 2.792 197 T HA 0.579 4.928 4.350 -0.000 0.000 0.303 197 T C -1.027 173.754 174.700 0.136 0.000 1.310 197 T CA -1.040 61.136 62.100 0.127 0.000 1.007 197 T CB 2.130 71.061 68.868 0.106 0.000 1.335 197 T HN -0.090 nan 8.240 nan 0.000 0.504 198 R N 0.347 120.908 120.500 0.102 0.000 2.599 198 R HA 0.555 4.895 4.340 -0.000 0.000 0.295 198 R C -0.946 175.404 176.300 0.082 0.000 0.963 198 R CA -1.040 55.109 56.100 0.081 0.000 0.883 198 R CB 1.858 32.192 30.300 0.057 0.000 1.171 198 R HN 0.588 nan 8.270 nan 0.000 0.450 199 L N 2.741 123.989 121.223 0.043 0.000 2.499 199 L HA -0.001 4.339 4.340 -0.000 0.000 0.273 199 L C 0.227 177.118 176.870 0.034 0.000 1.195 199 L CA 0.915 55.770 54.840 0.026 0.000 0.882 199 L CB 0.287 42.243 42.059 -0.171 0.000 1.133 199 L HN 0.606 nan 8.230 nan 0.000 0.483 200 D N 5.040 125.495 120.400 0.093 0.000 3.163 200 D HA 0.160 4.800 4.640 -0.000 0.000 0.284 200 D C -0.540 175.795 176.300 0.059 0.000 1.368 200 D CA -0.071 53.974 54.000 0.075 0.000 0.895 200 D CB 0.179 41.030 40.800 0.085 0.000 1.061 200 D HN 0.424 nan 8.370 nan 0.000 0.496 201 K N -0.151 120.266 120.400 0.029 0.000 2.495 201 K HA 0.274 4.594 4.320 -0.000 0.000 0.268 201 K C -0.385 176.215 176.600 -0.001 0.000 1.008 201 K CA -0.858 55.426 56.287 -0.006 0.000 0.882 201 K CB 2.002 34.489 32.500 -0.022 0.000 1.443 201 K HN -0.076 nan 8.250 nan 0.000 0.447 202 V N 0.935 120.744 119.914 -0.175 0.000 2.470 202 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 202 V C 0.196 176.208 176.094 -0.136 0.000 1.040 202 V CA 0.045 62.165 62.300 -0.301 0.000 1.008 202 V CB -0.073 31.276 31.823 -0.790 0.000 0.990 202 V HN 0.862 nan 8.190 nan 0.000 0.477 203 H N 1.815 120.794 119.070 -0.152 0.000 2.933 203 H HA 0.479 5.035 4.556 -0.000 0.000 0.310 203 H C 0.661 175.968 175.328 -0.035 0.000 1.351 203 H CA 0.068 56.081 56.048 -0.059 0.000 1.137 203 H CB 0.867 30.594 29.762 -0.058 0.000 1.853 203 H HN 0.887 nan 8.280 nan 0.000 0.539 204 T N -0.980 113.555 114.554 -0.031 0.000 13.082 204 T HA -0.432 3.918 4.350 -0.000 0.000 0.408 204 T C 1.776 176.404 174.700 -0.119 0.000 1.453 204 T CA 4.456 66.517 62.100 -0.066 0.000 2.302 204 T CB -2.592 66.266 68.868 -0.017 0.000 2.735 204 T HN 1.128 nan 8.240 nan 0.000 0.568 205 T N 0.318 114.762 114.554 -0.183 0.000 2.821 205 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 205 T C 2.034 176.651 174.700 -0.138 0.000 1.046 205 T CA 1.418 63.440 62.100 -0.130 0.000 1.139 205 T CB -0.445 68.354 68.868 -0.116 0.000 0.871 205 T HN 0.709 nan 8.240 nan 0.000 0.454 206 R N 1.375 121.752 120.500 -0.204 0.000 2.280 206 R HA 0.206 4.546 4.340 -0.000 0.000 0.207 206 R C 1.532 177.746 176.300 -0.143 0.000 1.043 206 R CA 0.153 56.147 56.100 -0.176 0.000 1.006 206 R CB -0.262 29.908 30.300 -0.217 0.000 0.885 206 R HN 0.397 nan 8.270 nan 0.000 0.467 207 S N 0.274 115.918 115.700 -0.094 0.000 2.580 207 S HA 0.049 4.519 4.470 -0.000 0.000 0.266 207 S C 0.979 175.545 174.600 -0.057 0.000 1.354 207 S CA -0.169 58.039 58.200 0.013 0.000 1.008 207 S CB 1.138 64.414 63.200 0.127 0.000 0.898 207 S HN 0.163 nan 8.310 nan 0.000 0.555 208 V N 0.846 120.668 119.914 -0.155 0.000 3.166 208 V HA 0.545 4.664 4.120 -0.000 0.000 0.332 208 V C -0.752 175.137 176.094 -0.341 0.000 1.434 208 V CA -0.470 61.672 62.300 -0.263 0.000 1.121 208 V CB -0.689 30.932 31.823 -0.337 0.000 1.062 208 V HN 0.553 nan 8.190 nan 0.000 0.489 209 F N 1.620 121.543 119.950 -0.045 0.000 2.388 209 F HA 0.807 5.334 4.527 -0.000 0.000 0.358 209 F C 0.022 175.784 175.800 -0.064 0.000 1.122 209 F CA -0.882 57.069 58.000 -0.082 0.000 1.056 209 F CB 1.385 40.278 39.000 -0.178 0.000 1.155 209 F HN 0.089 nan 8.300 nan 0.000 0.461 210 D N 1.930 122.417 120.400 0.145 0.000 2.780 210 D HA 0.486 5.126 4.640 -0.000 0.000 0.242 210 D C -0.129 176.218 176.300 0.079 0.000 1.135 210 D CA -0.321 53.729 54.000 0.084 0.000 0.859 210 D CB 2.334 43.165 40.800 0.052 0.000 1.530 210 D HN 0.308 nan 8.370 nan 0.000 0.493 211 V N 0.734 120.692 119.914 0.073 0.000 3.252 211 V HA 0.162 4.282 4.120 -0.000 0.000 0.320 211 V C 1.693 177.827 176.094 0.068 0.000 1.459 211 V CA 0.530 62.874 62.300 0.075 0.000 1.095 211 V CB -0.388 31.495 31.823 0.099 0.000 0.997 211 V HN 0.654 nan 8.190 nan 0.000 0.469 212 T N -1.423 113.165 114.554 0.057 0.000 2.896 212 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 212 T C 1.017 175.741 174.700 0.040 0.000 1.104 212 T CA 2.156 64.284 62.100 0.046 0.000 1.115 212 T CB -0.678 68.212 68.868 0.036 0.000 0.843 212 T HN 0.504 nan 8.240 nan 0.000 0.523 213 N N 0.704 119.429 118.700 0.041 0.000 2.401 213 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 213 N C -1.149 174.384 175.510 0.038 0.000 1.238 213 N CA -0.208 52.862 53.050 0.035 0.000 0.889 213 N CB 1.219 39.724 38.487 0.030 0.000 1.196 213 N HN 0.311 nan 8.380 nan 0.000 0.511 214 V N 0.616 120.558 119.914 0.046 0.000 2.459 214 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 214 V C 0.435 176.556 176.094 0.044 0.000 1.029 214 V CA -0.560 61.769 62.300 0.049 0.000 0.874 214 V CB 2.366 34.227 31.823 0.064 0.000 0.985 214 V HN 0.111 nan 8.190 nan 0.000 0.438 215 D N 2.431 122.853 120.400 0.037 0.000 2.463 215 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 215 D C 0.456 176.774 176.300 0.030 0.000 1.013 215 D CA 0.357 54.375 54.000 0.030 0.000 0.910 215 D CB 1.059 41.873 40.800 0.023 0.000 1.080 215 D HN 0.366 nan 8.370 nan 0.000 0.498 216 K N 0.433 120.853 120.400 0.033 0.000 2.468 216 K HA 0.460 4.779 4.320 -0.000 0.000 0.252 216 K C -1.298 175.327 176.600 0.041 0.000 0.932 216 K CA -0.383 55.924 56.287 0.033 0.000 0.794 216 K CB 2.366 34.881 32.500 0.026 0.000 1.241 216 K HN -0.173 nan 8.250 nan 0.000 0.428 217 L N 4.008 125.261 121.223 0.049 0.000 2.375 217 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 217 L C -1.811 175.084 176.870 0.042 0.000 1.058 217 L CA -2.143 52.729 54.840 0.054 0.000 0.803 217 L CB 1.133 43.243 42.059 0.085 0.000 1.212 217 L HN 0.593 nan 8.230 nan 0.000 0.451 218 P HA 0.207 nan 4.420 nan 0.000 0.272 218 P C -1.196 176.124 177.300 0.032 0.000 1.223 218 P CA -0.400 62.716 63.100 0.027 0.000 0.784 218 P CB 0.734 32.444 31.700 0.017 0.000 0.923 219 A N 1.977 124.816 122.820 0.031 0.000 2.289 219 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 219 A C -0.543 177.058 177.584 0.028 0.000 1.208 219 A CA -0.387 51.670 52.037 0.035 0.000 0.845 219 A CB 0.209 19.233 19.000 0.039 0.000 1.125 219 A HN 0.346 nan 8.150 nan 0.000 0.517 220 V N 2.747 122.680 119.914 0.031 0.000 2.531 220 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 220 V C -0.977 175.131 176.094 0.024 0.000 1.034 220 V CA -0.978 61.336 62.300 0.023 0.000 0.865 220 V CB 1.746 33.588 31.823 0.032 0.000 0.995 220 V HN 0.851 nan 8.190 nan 0.000 0.424 221 D N 3.211 123.614 120.400 0.005 0.000 2.272 221 D HA 0.676 5.316 4.640 -0.000 0.000 0.247 221 D C -0.508 175.795 176.300 0.006 0.000 0.990 221 D CA -0.246 53.756 54.000 0.004 0.000 0.931 221 D CB 2.641 43.430 40.800 -0.017 0.000 1.195 221 D HN 0.410 nan 8.370 nan 0.000 0.477 222 I N 1.605 122.192 120.570 0.029 0.000 2.389 222 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 222 I C -0.299 175.868 176.117 0.083 0.000 0.999 222 I CA -0.565 60.767 61.300 0.054 0.000 1.129 222 I CB 1.401 39.443 38.000 0.070 0.000 1.288 222 I HN 0.057 nan 8.210 nan 0.000 0.444 223 I N 5.933 126.567 120.570 0.108 0.000 2.465 223 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 223 I C -0.731 175.571 176.117 0.307 0.000 1.014 223 I CA -0.854 60.565 61.300 0.199 0.000 1.093 223 I CB 1.879 39.953 38.000 0.124 0.000 1.267 223 I HN 0.416 nan 8.210 nan 0.000 0.431 224 Y N 3.879 124.302 120.300 0.205 0.000 2.326 224 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 224 Y C 0.723 176.822 175.900 0.333 0.000 1.240 224 Y CA -0.122 58.105 58.100 0.211 0.000 1.365 224 Y CB 1.462 40.067 38.460 0.242 0.000 1.289 224 Y HN 0.532 nan 8.280 nan 0.000 0.548 225 G N 5.233 113.929 108.800 -0.172 0.000 2.605 225 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 225 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 225 G C -1.838 173.090 174.900 0.047 0.000 1.333 225 G CA -0.495 44.628 45.100 0.038 0.000 0.973 225 G HN 0.682 nan 8.290 nan 0.000 0.507 226 Y N -0.793 119.525 120.300 0.030 0.000 2.698 226 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 226 Y C 1.523 177.445 175.900 0.037 0.000 1.119 226 Y CA -1.308 56.818 58.100 0.044 0.000 1.109 226 Y CB 1.291 39.836 38.460 0.141 0.000 1.308 226 Y HN 0.368 nan 8.280 nan 0.000 0.499 227 Q N -0.134 119.794 119.800 0.214 0.000 2.268 227 Q HA -0.148 4.192 4.340 -0.000 0.000 0.210 227 Q C -0.499 175.523 176.000 0.037 0.000 0.988 227 Q CA 2.065 57.928 55.803 0.100 0.000 0.883 227 Q CB -0.016 28.789 28.738 0.112 0.000 0.911 227 Q HN 0.667 nan 8.270 nan 0.000 0.430 228 D N 0.936 121.354 120.400 0.030 0.000 2.945 228 D HA 0.064 4.704 4.640 -0.000 0.000 0.340 228 D C -1.476 174.681 176.300 -0.238 0.000 1.240 228 D CA -0.174 53.798 54.000 -0.047 0.000 0.749 228 D CB 0.241 41.074 40.800 0.054 0.000 1.217 228 D HN 0.294 nan 8.370 nan 0.000 0.514 229 D N 0.609 120.713 120.400 -0.495 0.000 2.350 229 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 229 D C -2.197 173.844 176.300 -0.431 0.000 1.119 229 D CA -1.360 52.223 54.000 -0.695 0.000 0.886 229 D CB 0.841 41.198 40.800 -0.738 0.000 1.195 229 D HN 0.004 nan 8.370 nan 0.000 0.437 230 P HA 0.135 nan 4.420 nan 0.000 0.284 230 P C -0.172 176.780 177.300 -0.579 0.000 1.253 230 P CA -0.394 62.364 63.100 -0.569 0.000 0.800 230 P CB 1.712 32.767 31.700 -1.077 0.000 0.961 231 E N 1.864 121.806 120.200 -0.430 0.000 2.046 231 E HA -0.182 4.167 4.350 -0.000 0.000 0.190 231 E C 1.568 178.041 176.600 -0.213 0.000 0.982 231 E CA 1.250 57.425 56.400 -0.375 0.000 0.800 231 E CB -0.691 28.890 29.700 -0.198 0.000 0.756 231 E HN 0.634 nan 8.360 nan 0.000 0.449 232 Y N -0.199 120.068 120.300 -0.055 0.000 2.738 232 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 232 Y C 1.896 177.825 175.900 0.048 0.000 1.156 232 Y CA 0.471 58.571 58.100 0.001 0.000 1.410 232 Y CB -0.446 38.014 38.460 0.001 0.000 0.966 232 Y HN -0.006 nan 8.280 nan 0.000 0.568 233 M N -1.012 118.545 119.600 -0.072 0.000 2.334 233 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 233 M C 1.216 177.672 176.300 0.260 0.000 1.082 233 M CA 1.247 56.602 55.300 0.091 0.000 1.141 233 M CB -0.489 32.144 32.600 0.054 0.000 1.380 233 M HN 0.298 nan 8.290 nan 0.000 0.440 234 Y N 0.328 120.597 120.300 -0.052 0.000 2.220 234 Y HA -0.130 4.419 4.550 -0.000 0.000 0.291 234 Y C 2.162 178.047 175.900 -0.025 0.000 1.129 234 Y CA 0.870 58.947 58.100 -0.039 0.000 1.161 234 Y CB -1.232 37.194 38.460 -0.057 0.000 0.997 234 Y HN 0.217 nan 8.280 nan 0.000 0.522 235 D N 0.070 120.572 120.400 0.171 0.000 2.127 235 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 235 D C 2.352 178.670 176.300 0.029 0.000 1.000 235 D CA 1.825 55.882 54.000 0.096 0.000 0.839 235 D CB -0.826 40.036 40.800 0.103 0.000 0.955 235 D HN 0.255 nan 8.370 nan 0.000 0.446 236 A N 0.553 123.376 122.820 0.006 0.000 1.915 236 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 236 A C 2.450 179.848 177.584 -0.310 0.000 1.198 236 A CA 2.724 54.659 52.037 -0.169 0.000 0.647 236 A CB -0.842 18.095 19.000 -0.105 0.000 0.825 236 A HN 0.247 nan 8.150 nan 0.000 0.456 237 S N -0.634 114.982 115.700 -0.139 0.000 2.406 237 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 237 S C 1.781 176.356 174.600 -0.040 0.000 1.020 237 S CA 1.204 59.340 58.200 -0.107 0.000 0.965 237 S CB -0.426 62.722 63.200 -0.087 0.000 0.798 237 S HN 0.559 nan 8.310 nan 0.000 0.488 238 I N 1.528 122.089 120.570 -0.014 0.000 2.133 238 I HA -0.197 3.973 4.170 -0.000 0.000 0.238 238 I C 2.295 178.451 176.117 0.065 0.000 1.074 238 I CA 1.176 62.492 61.300 0.025 0.000 1.342 238 I CB -0.459 37.564 38.000 0.038 0.000 1.053 238 I HN 0.191 nan 8.210 nan 0.000 0.404 239 K N 0.182 120.630 120.400 0.081 0.000 2.189 239 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 239 K C 1.245 178.042 176.600 0.328 0.000 1.046 239 K CA 1.572 57.971 56.287 0.186 0.000 0.928 239 K CB -0.369 32.268 32.500 0.228 0.000 0.720 239 K HN 0.589 nan 8.250 nan 0.000 0.458 240 H N -0.552 118.533 119.070 0.026 0.000 2.524 240 H HA 0.154 4.710 4.556 -0.000 0.000 0.299 240 H C 0.328 175.665 175.328 0.015 0.000 1.074 240 H CA -0.428 55.632 56.048 0.021 0.000 1.115 240 H CB 0.281 30.058 29.762 0.024 0.000 1.522 240 H HN 0.279 nan 8.280 nan 0.000 0.543 241 G N 2.570 111.446 108.800 0.127 0.000 2.196 241 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 241 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 241 G C 0.449 175.382 174.900 0.055 0.000 0.832 241 G CA 0.633 45.774 45.100 0.069 0.000 1.246 241 G HN 0.385 nan 8.290 nan 0.000 0.383 242 V N -1.055 118.884 119.914 0.042 0.000 2.743 242 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 242 V C 1.341 177.441 176.094 0.010 0.000 1.057 242 V CA -0.818 61.498 62.300 0.027 0.000 1.006 242 V CB 1.748 33.580 31.823 0.014 0.000 1.024 242 V HN 0.194 nan 8.190 nan 0.000 0.473 243 K N 2.585 122.990 120.400 0.008 0.000 2.062 243 K HA 0.228 4.548 4.320 -0.000 0.000 0.205 243 K C 0.824 177.415 176.600 -0.013 0.000 1.051 243 K CA 1.424 57.710 56.287 -0.001 0.000 0.941 243 K CB -0.208 32.293 32.500 0.002 0.000 0.719 243 K HN 1.006 nan 8.250 nan 0.000 0.440 244 G N -0.055 108.736 108.800 -0.014 0.000 2.725 244 G HA2 0.692 4.652 3.960 -0.000 0.000 0.288 244 G HA3 0.692 4.652 3.960 -0.000 0.000 0.288 244 G C -1.282 173.596 174.900 -0.037 0.000 1.399 244 G CA -0.710 44.373 45.100 -0.028 0.000 0.859 244 G HN 0.023 nan 8.290 nan 0.000 0.479 245 I N -0.339 120.199 120.570 -0.053 0.000 2.656 245 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 245 I C -0.919 175.176 176.117 -0.036 0.000 1.144 245 I CA -1.077 60.180 61.300 -0.071 0.000 1.038 245 I CB 2.548 40.449 38.000 -0.165 0.000 1.244 245 I HN 0.163 nan 8.210 nan 0.000 0.420 246 V N 5.054 124.969 119.914 0.002 0.000 2.357 246 V HA 0.252 4.371 4.120 -0.000 0.000 0.284 246 V C -0.904 175.242 176.094 0.086 0.000 1.018 246 V CA -0.668 61.659 62.300 0.045 0.000 0.841 246 V CB 1.317 33.178 31.823 0.063 0.000 0.991 246 V HN 0.523 nan 8.190 nan 0.000 0.437 247 Y N 4.697 124.973 120.300 -0.040 0.000 2.383 247 Y HA 0.616 5.166 4.550 -0.000 0.000 0.344 247 Y C 0.442 176.335 175.900 -0.011 0.000 0.986 247 Y CA -1.235 56.849 58.100 -0.026 0.000 1.175 247 Y CB 1.095 39.542 38.460 -0.021 0.000 1.152 247 Y HN 0.670 nan 8.280 nan 0.000 0.511 248 A N 6.073 128.634 122.820 -0.432 0.000 2.910 248 A HA 0.592 4.912 4.320 -0.000 0.000 0.316 248 A C 0.519 177.540 177.584 -0.937 0.000 1.493 248 A CA 0.089 51.855 52.037 -0.452 0.000 1.150 248 A CB -0.921 17.992 19.000 -0.145 0.000 1.159 248 A HN 0.966 nan 8.150 nan 0.000 0.526 249 G N 1.808 109.925 108.800 -1.140 0.000 2.502 249 G HA2 0.521 4.481 3.960 -0.000 0.000 0.305 249 G HA3 0.521 4.481 3.960 -0.000 0.000 0.305 249 G C 0.426 175.068 174.900 -0.429 0.000 1.190 249 G CA -0.941 43.524 45.100 -1.059 0.000 0.933 249 G HN 0.814 nan 8.290 nan 0.000 0.503 250 M N 1.316 120.774 119.600 -0.237 0.000 2.268 250 M HA 0.433 4.913 4.480 -0.000 0.000 0.349 250 M C 0.922 177.184 176.300 -0.064 0.000 1.485 250 M CA 0.550 55.776 55.300 -0.123 0.000 1.094 250 M CB -0.584 31.989 32.600 -0.046 0.000 1.843 250 M HN 1.392 nan 8.290 nan 0.000 0.460 251 G N 3.294 112.058 108.800 -0.060 0.000 2.556 251 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.283 251 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.283 251 G C 0.327 175.209 174.900 -0.031 0.000 1.177 251 G CA 0.396 45.477 45.100 -0.031 0.000 0.978 251 G HN 1.466 nan 8.290 nan 0.000 0.554 252 A N 0.942 123.758 122.820 -0.007 0.000 2.426 252 A HA 0.584 4.904 4.320 -0.000 0.000 0.247 252 A C 2.172 179.768 177.584 0.020 0.000 1.389 252 A CA 1.590 53.630 52.037 0.006 0.000 1.129 252 A CB -1.434 17.576 19.000 0.017 0.000 0.928 252 A HN 2.850 nan 8.150 nan 0.000 0.557 253 G N -0.300 108.501 108.800 0.002 0.000 2.198 253 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 253 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 253 G C 0.277 175.295 174.900 0.196 0.000 1.042 253 G CA 0.325 45.465 45.100 0.067 0.000 0.791 253 G HN 0.708 nan 8.290 nan 0.000 0.502 254 S N -1.200 114.578 115.700 0.131 0.000 2.593 254 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 254 S C 0.739 175.437 174.600 0.163 0.000 1.334 254 S CA 0.042 58.308 58.200 0.110 0.000 1.015 254 S CB 2.076 65.308 63.200 0.053 0.000 0.912 254 S HN 1.573 nan 8.310 nan 0.000 0.541 255 V N -0.488 119.457 119.914 0.052 0.000 3.046 255 V HA 0.909 5.029 4.120 -0.000 0.000 0.316 255 V C 0.025 176.089 176.094 -0.050 0.000 1.104 255 V CA -1.016 61.265 62.300 -0.031 0.000 1.006 255 V CB 1.576 33.303 31.823 -0.161 0.000 1.058 255 V HN 0.915 nan 8.190 nan 0.000 0.440 256 S N 0.993 116.639 115.700 -0.089 0.000 2.758 256 S HA 0.485 4.954 4.470 -0.000 0.000 0.292 256 S C 0.614 175.146 174.600 -0.114 0.000 1.131 256 S CA -0.695 57.453 58.200 -0.088 0.000 0.997 256 S CB 1.248 64.391 63.200 -0.095 0.000 1.111 256 S HN 0.751 nan 8.310 nan 0.000 0.552 257 K N 0.034 120.376 120.400 -0.097 0.000 2.360 257 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 257 K C 1.928 178.449 176.600 -0.132 0.000 1.046 257 K CA 1.026 57.255 56.287 -0.096 0.000 0.940 257 K CB -0.174 32.282 32.500 -0.073 0.000 0.748 257 K HN 0.480 nan 8.250 nan 0.000 0.465 258 R N -0.702 119.693 120.500 -0.176 0.000 2.206 258 R HA 0.031 4.370 4.340 -0.000 0.000 0.198 258 R C 2.329 178.413 176.300 -0.360 0.000 0.986 258 R CA 0.627 56.580 56.100 -0.245 0.000 1.029 258 R CB 0.108 30.251 30.300 -0.262 0.000 0.966 258 R HN 0.215 nan 8.270 nan 0.000 0.487 259 G N 0.534 109.132 108.800 -0.336 0.000 2.404 259 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.213 259 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.213 259 G C 1.116 175.854 174.900 -0.269 0.000 1.189 259 G CA 0.540 45.397 45.100 -0.404 0.000 0.796 259 G HN 0.213 nan 8.290 nan 0.000 0.532 260 D N 1.193 121.477 120.400 -0.195 0.000 2.190 260 D HA -0.091 4.548 4.640 -0.000 0.000 0.200 260 D C 2.591 178.827 176.300 -0.107 0.000 0.992 260 D CA 1.250 55.173 54.000 -0.128 0.000 0.854 260 D CB -0.103 40.639 40.800 -0.096 0.000 0.936 260 D HN 0.240 nan 8.370 nan 0.000 0.462 261 A N 0.539 123.279 122.820 -0.133 0.000 1.840 261 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 261 A C 2.460 179.989 177.584 -0.092 0.000 1.198 261 A CA 1.941 53.913 52.037 -0.108 0.000 0.608 261 A CB -1.281 17.646 19.000 -0.123 0.000 0.839 261 A HN 0.328 nan 8.150 nan 0.000 0.443 262 G N 0.417 109.116 108.800 -0.168 0.000 2.491 262 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 262 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 262 G C 1.444 176.448 174.900 0.173 0.000 1.180 262 G CA 1.272 46.349 45.100 -0.039 0.000 0.774 262 G HN 0.344 nan 8.290 nan 0.000 0.562 263 I N 1.091 121.757 120.570 0.159 0.000 2.091 263 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 263 I C 2.902 179.034 176.117 0.025 0.000 1.046 263 I CA 1.734 63.085 61.300 0.085 0.000 1.306 263 I CB -1.143 36.854 38.000 -0.005 0.000 1.018 263 I HN 0.256 nan 8.210 nan 0.000 0.404 264 R N 0.531 121.031 120.500 -0.000 0.000 2.080 264 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 264 R C 2.305 178.607 176.300 0.003 0.000 1.137 264 R CA 1.611 57.706 56.100 -0.008 0.000 0.943 264 R CB -0.500 29.788 30.300 -0.018 0.000 0.846 264 R HN 0.367 nan 8.270 nan 0.000 0.431 265 K N 0.755 121.162 120.400 0.011 0.000 2.032 265 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 265 K C 2.102 178.716 176.600 0.024 0.000 1.054 265 K CA 2.080 58.378 56.287 0.019 0.000 0.941 265 K CB -0.237 32.282 32.500 0.031 0.000 0.720 265 K HN 0.229 nan 8.250 nan 0.000 0.449 266 A N 0.999 123.841 122.820 0.037 0.000 1.898 266 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 266 A C 1.911 179.493 177.584 -0.003 0.000 1.181 266 A CA 1.712 53.758 52.037 0.016 0.000 0.620 266 A CB -0.515 18.486 19.000 0.002 0.000 0.819 266 A HN 0.525 nan 8.150 nan 0.000 0.442 267 E N 0.363 120.558 120.200 -0.009 0.000 2.033 267 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 267 E C 2.439 179.032 176.600 -0.012 0.000 1.011 267 E CA 1.909 58.299 56.400 -0.018 0.000 0.815 267 E CB -0.369 29.319 29.700 -0.021 0.000 0.755 267 E HN 0.788 nan 8.360 nan 0.000 0.451 268 S N 1.502 117.197 115.700 -0.007 0.000 2.380 268 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 268 S C 1.841 176.440 174.600 -0.002 0.000 1.043 268 S CA 1.665 59.862 58.200 -0.005 0.000 1.038 268 S CB -0.274 62.924 63.200 -0.003 0.000 0.872 268 S HN -0.015 nan 8.310 nan 0.000 0.456 269 K N 1.849 122.250 120.400 0.001 0.000 2.643 269 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 269 K C 1.150 177.750 176.600 0.000 0.000 1.027 269 K CA 0.584 56.873 56.287 0.004 0.000 1.033 269 K CB -1.093 31.413 32.500 0.010 0.000 0.827 269 K HN 0.728 nan 8.250 nan 0.000 0.500 270 G N 0.046 108.843 108.800 -0.005 0.000 2.141 270 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 270 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 270 G C 0.014 174.905 174.900 -0.014 0.000 0.982 270 G CA 0.266 45.361 45.100 -0.008 0.000 0.662 270 G HN 0.309 nan 8.290 nan 0.000 0.527 271 I N 1.059 121.618 120.570 -0.017 0.000 2.437 271 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 271 I C 1.059 177.154 176.117 -0.037 0.000 0.984 271 I CA -1.382 59.903 61.300 -0.025 0.000 1.214 271 I CB 1.760 39.744 38.000 -0.027 0.000 1.365 271 I HN 0.115 nan 8.210 nan 0.000 0.469 272 V N 4.334 124.221 119.914 -0.045 0.000 2.686 272 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 272 V C -0.171 175.881 176.094 -0.071 0.000 1.057 272 V CA -0.421 61.842 62.300 -0.061 0.000 1.012 272 V CB 1.417 33.197 31.823 -0.071 0.000 1.006 272 V HN 0.477 nan 8.190 nan 0.000 0.477 273 V N 3.806 123.670 119.914 -0.083 0.000 2.686 273 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 273 V C -0.345 175.688 176.094 -0.102 0.000 1.065 273 V CA -0.492 61.758 62.300 -0.083 0.000 0.894 273 V CB 1.807 33.586 31.823 -0.073 0.000 1.004 273 V HN 0.842 nan 8.190 nan 0.000 0.424 274 V N 4.548 124.407 119.914 -0.092 0.000 2.604 274 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 274 V C -0.268 175.822 176.094 -0.008 0.000 1.043 274 V CA -0.880 61.344 62.300 -0.127 0.000 0.888 274 V CB 2.247 33.925 31.823 -0.243 0.000 0.995 274 V HN 0.877 nan 8.190 nan 0.000 0.429 275 R N 2.512 123.015 120.500 0.005 0.000 2.338 275 R HA 0.730 5.070 4.340 -0.000 0.000 0.317 275 R C -0.082 176.244 176.300 0.043 0.000 0.968 275 R CA -0.213 55.943 56.100 0.095 0.000 0.849 275 R CB 1.781 32.160 30.300 0.132 0.000 1.128 275 R HN 0.931 nan 8.270 nan 0.000 0.448 276 S N 0.617 116.324 115.700 0.011 0.000 2.811 276 S HA 0.613 5.082 4.470 -0.000 0.000 0.311 276 S C -0.384 174.165 174.600 -0.086 0.000 1.152 276 S CA -0.880 57.316 58.200 -0.007 0.000 0.864 276 S CB 1.639 64.854 63.200 0.025 0.000 1.226 276 S HN 0.512 nan 8.310 nan 0.000 0.541 277 S N -0.476 115.182 115.700 -0.071 0.000 2.638 277 S HA 0.508 4.978 4.470 -0.000 0.000 0.298 277 S C 0.549 175.082 174.600 -0.112 0.000 1.111 277 S CA -0.914 57.220 58.200 -0.110 0.000 1.027 277 S CB 1.313 64.477 63.200 -0.060 0.000 1.064 277 S HN 1.006 nan 8.310 nan 0.000 0.525 278 R N -0.028 120.379 120.500 -0.154 0.000 2.334 278 R HA 0.127 4.467 4.340 -0.000 0.000 0.216 278 R C 1.530 177.821 176.300 -0.014 0.000 0.905 278 R CA 0.667 56.708 56.100 -0.099 0.000 1.064 278 R CB -0.901 29.224 30.300 -0.291 0.000 1.046 278 R HN 0.761 nan 8.270 nan 0.000 0.508 279 T N -2.448 112.088 114.554 -0.029 0.000 2.770 279 T HA 0.149 4.499 4.350 -0.000 0.000 0.258 279 T C 1.638 176.339 174.700 0.001 0.000 1.039 279 T CA 1.356 63.450 62.100 -0.010 0.000 1.143 279 T CB -0.002 68.856 68.868 -0.018 0.000 0.866 279 T HN 0.437 nan 8.240 nan 0.000 0.428 280 G N 0.084 108.883 108.800 -0.002 0.000 2.551 280 G HA2 0.106 4.066 3.960 -0.000 0.000 0.186 280 G HA3 0.106 4.066 3.960 -0.000 0.000 0.186 280 G C 0.274 175.171 174.900 -0.005 0.000 1.002 280 G CA 0.338 45.439 45.100 0.001 0.000 0.723 280 G HN 1.622 nan 8.290 nan 0.000 0.481 281 S N -1.351 114.343 115.700 -0.010 0.000 2.643 281 S HA 0.894 5.363 4.470 -0.000 0.000 0.266 281 S C 0.225 174.818 174.600 -0.012 0.000 1.130 281 S CA 0.582 58.773 58.200 -0.014 0.000 0.817 281 S CB 1.569 64.752 63.200 -0.028 0.000 1.107 281 S HN 2.439 nan 8.310 nan 0.000 0.471 282 G N -0.144 108.648 108.800 -0.013 0.000 2.661 282 G HA2 0.116 4.076 3.960 -0.000 0.000 0.685 282 G HA3 0.116 4.076 3.960 -0.000 0.000 0.685 282 G C -1.147 173.761 174.900 0.013 0.000 1.298 282 G CA -0.517 44.579 45.100 -0.005 0.000 0.855 282 G HN 1.116 nan 8.290 nan 0.000 0.560 283 I N -0.235 120.348 120.570 0.022 0.000 2.437 283 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 283 I C 0.442 176.583 176.117 0.041 0.000 0.984 283 I CA -1.086 60.240 61.300 0.042 0.000 1.214 283 I CB 1.903 39.936 38.000 0.055 0.000 1.365 283 I HN 0.353 nan 8.210 nan 0.000 0.469 284 V N 7.286 127.231 119.914 0.052 0.000 2.311 284 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 284 V C -1.938 174.195 176.094 0.065 0.000 1.022 284 V CA -1.545 60.782 62.300 0.046 0.000 0.830 284 V CB 0.629 32.475 31.823 0.040 0.000 1.012 284 V HN 0.600 nan 8.190 nan 0.000 0.452 285 P HA 0.342 nan 4.420 nan 0.000 0.272 285 P C -2.688 174.656 177.300 0.074 0.000 1.230 285 P CA -1.374 61.771 63.100 0.074 0.000 0.788 285 P CB 0.278 32.009 31.700 0.052 0.000 0.949 286 P HA 0.302 nan 4.420 nan 0.000 0.274 286 P C -0.813 176.516 177.300 0.048 0.000 1.231 286 P CA 0.601 63.748 63.100 0.078 0.000 0.790 286 P CB 0.290 32.047 31.700 0.095 0.000 0.951 287 D N 0.388 120.810 120.400 0.037 0.000 2.400 287 D HA 0.244 4.884 4.640 -0.000 0.000 0.197 287 D C -0.754 175.556 176.300 0.016 0.000 1.295 287 D CA -0.441 53.574 54.000 0.024 0.000 0.878 287 D CB 0.395 41.208 40.800 0.022 0.000 1.659 287 D HN 0.216 nan 8.370 nan 0.000 0.546 288 A N 2.436 125.264 122.820 0.013 0.000 2.416 288 A HA 0.511 4.831 4.320 -0.000 0.000 0.252 288 A C 1.409 178.994 177.584 0.002 0.000 1.353 288 A CA 0.660 52.701 52.037 0.007 0.000 0.996 288 A CB -0.401 18.603 19.000 0.007 0.000 0.961 288 A HN 0.500 nan 8.150 nan 0.000 0.523 289 G N -1.314 107.487 108.800 0.002 0.000 2.781 289 G HA2 0.276 4.236 3.960 -0.000 0.000 0.208 289 G HA3 0.276 4.236 3.960 -0.000 0.000 0.208 289 G C 0.476 175.372 174.900 -0.008 0.000 1.099 289 G CA -0.051 45.048 45.100 -0.002 0.000 0.776 289 G HN 0.552 nan 8.290 nan 0.000 0.532 290 Q N 0.472 120.268 119.800 -0.006 0.000 2.365 290 Q HA 0.408 4.747 4.340 -0.000 0.000 0.269 290 Q C -2.517 173.473 176.000 -0.017 0.000 1.061 290 Q CA -1.931 53.864 55.803 -0.014 0.000 0.816 290 Q CB 2.483 31.218 28.738 -0.006 0.000 1.325 290 Q HN -0.029 nan 8.270 nan 0.000 0.446 291 P HA -0.033 nan 4.420 nan 0.000 0.278 291 P C 0.088 177.369 177.300 -0.033 0.000 1.268 291 P CA 0.477 63.558 63.100 -0.032 0.000 0.813 291 P CB 0.001 31.676 31.700 -0.042 0.000 1.180 292 G N -1.869 106.908 108.800 -0.040 0.000 2.977 292 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.308 292 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.308 292 G C -0.347 174.521 174.900 -0.054 0.000 1.491 292 G CA -0.486 44.585 45.100 -0.050 0.000 0.971 292 G HN 0.479 nan 8.290 nan 0.000 0.557 293 L N -1.020 120.151 121.223 -0.088 0.000 2.657 293 L HA 0.779 5.118 4.340 -0.000 0.000 0.240 293 L C 1.027 177.829 176.870 -0.113 0.000 1.151 293 L CA -0.600 54.173 54.840 -0.111 0.000 0.831 293 L CB 0.801 42.746 42.059 -0.189 0.000 1.539 293 L HN 1.065 nan 8.230 nan 0.000 0.511 294 V N -2.562 117.269 119.914 -0.137 0.000 2.760 294 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 294 V C -0.052 175.949 176.094 -0.155 0.000 1.077 294 V CA -0.797 61.444 62.300 -0.099 0.000 0.910 294 V CB 1.192 33.006 31.823 -0.014 0.000 1.008 294 V HN 0.886 nan 8.190 nan 0.000 0.424 295 A N 2.814 125.602 122.820 -0.053 0.000 2.372 295 A HA 0.608 4.928 4.320 -0.000 0.000 0.271 295 A C 0.483 178.126 177.584 0.099 0.000 1.470 295 A CA 1.015 53.140 52.037 0.148 0.000 0.827 295 A CB 0.231 19.380 19.000 0.248 0.000 1.405 295 A HN 1.119 nan 8.150 nan 0.000 0.536 296 D N -2.963 117.531 120.400 0.156 0.000 3.051 296 D HA 0.158 4.798 4.640 -0.000 0.000 0.216 296 D C 0.803 177.160 176.300 0.096 0.000 1.454 296 D CA 0.706 54.768 54.000 0.104 0.000 1.400 296 D CB 0.562 41.434 40.800 0.120 0.000 0.975 296 D HN 0.515 nan 8.370 nan 0.000 0.212 297 S N 0.304 116.059 115.700 0.092 0.000 2.668 297 S HA 0.428 4.898 4.470 -0.000 0.000 0.244 297 S C -0.608 174.018 174.600 0.045 0.000 1.140 297 S CA -0.639 57.602 58.200 0.069 0.000 1.134 297 S CB -0.363 62.886 63.200 0.082 0.000 0.954 297 S HN 0.160 nan 8.310 nan 0.000 0.490 298 L N 2.701 123.943 121.223 0.032 0.000 2.307 298 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 298 L C 0.610 177.471 176.870 -0.014 0.000 1.023 298 L CA -0.677 54.141 54.840 -0.037 0.000 0.810 298 L CB 2.016 44.029 42.059 -0.076 0.000 1.231 298 L HN 0.499 nan 8.230 nan 0.000 0.423 299 S N 2.083 117.752 115.700 -0.053 0.000 2.585 299 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 299 S C -1.929 172.668 174.600 -0.004 0.000 1.339 299 S CA -1.006 57.181 58.200 -0.022 0.000 1.028 299 S CB 0.989 64.172 63.200 -0.028 0.000 0.906 299 S HN 0.421 nan 8.310 nan 0.000 0.528 300 P HA -0.077 nan 4.420 nan 0.000 0.218 300 P C 1.383 178.707 177.300 0.041 0.000 1.146 300 P CA 1.737 64.859 63.100 0.037 0.000 0.813 300 P CB -0.165 31.556 31.700 0.036 0.000 0.778 301 A N -0.031 122.804 122.820 0.024 0.000 1.897 301 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 301 A C 2.016 179.608 177.584 0.015 0.000 1.181 301 A CA 1.402 53.456 52.037 0.028 0.000 0.620 301 A CB -0.725 18.290 19.000 0.025 0.000 0.821 301 A HN 0.150 nan 8.150 nan 0.000 0.443 302 K N -0.080 120.284 120.400 -0.059 0.000 2.305 302 K HA 0.075 4.395 4.320 -0.000 0.000 0.199 302 K C 1.953 178.515 176.600 -0.064 0.000 1.047 302 K CA 0.970 57.165 56.287 -0.152 0.000 0.976 302 K CB -0.004 32.188 32.500 -0.513 0.000 0.765 302 K HN 0.350 nan 8.250 nan 0.000 0.474 303 S N 1.133 116.837 115.700 0.007 0.000 2.428 303 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 303 S C 1.594 176.296 174.600 0.171 0.000 1.014 303 S CA 0.565 58.850 58.200 0.141 0.000 0.957 303 S CB -0.011 63.364 63.200 0.292 0.000 0.784 303 S HN 0.234 nan 8.310 nan 0.000 0.499 304 R N 0.669 121.235 120.500 0.110 0.000 2.340 304 R HA 0.241 4.581 4.340 -0.000 0.000 0.215 304 R C 0.832 177.186 176.300 0.090 0.000 1.017 304 R CA 0.298 56.457 56.100 0.098 0.000 1.111 304 R CB -0.155 30.193 30.300 0.080 0.000 1.049 304 R HN 0.427 nan 8.270 nan 0.000 0.490 305 I N -1.471 119.150 120.570 0.084 0.000 4.033 305 I HA -0.120 4.050 4.170 -0.000 0.000 0.296 305 I C 1.489 177.538 176.117 -0.113 0.000 1.210 305 I CA 0.001 61.328 61.300 0.046 0.000 1.341 305 I CB 0.074 38.172 38.000 0.164 0.000 1.369 305 I HN 0.099 nan 8.210 nan 0.000 0.453 306 L N 1.142 122.314 121.223 -0.085 0.000 2.017 306 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 306 L C 2.246 179.054 176.870 -0.104 0.000 1.073 306 L CA 1.852 56.539 54.840 -0.254 0.000 0.745 306 L CB -0.617 41.163 42.059 -0.465 0.000 0.894 306 L HN 0.186 nan 8.230 nan 0.000 0.432 307 L N -0.782 120.518 121.223 0.128 0.000 2.017 307 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 307 L C 2.411 179.284 176.870 0.004 0.000 1.073 307 L CA 1.989 56.920 54.840 0.153 0.000 0.745 307 L CB -0.617 41.550 42.059 0.181 0.000 0.894 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 M N -1.110 118.478 119.600 -0.020 0.000 2.088 308 M HA -0.306 4.174 4.480 -0.000 0.000 0.256 308 M C 2.209 178.443 176.300 -0.109 0.000 1.071 308 M CA 2.142 57.419 55.300 -0.038 0.000 1.097 308 M CB -0.642 31.954 32.600 -0.007 0.000 1.315 308 M HN 0.296 nan 8.290 nan 0.000 0.406 309 L N -0.658 120.407 121.223 -0.263 0.000 2.201 309 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 309 L C 2.698 179.393 176.870 -0.292 0.000 1.105 309 L CA 0.792 55.379 54.840 -0.422 0.000 0.775 309 L CB -0.848 40.665 42.059 -0.911 0.000 0.913 309 L HN 0.313 nan 8.230 nan 0.000 0.440 310 A N -0.142 122.563 122.820 -0.192 0.000 2.066 310 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 310 A C 2.081 179.659 177.584 -0.009 0.000 1.157 310 A CA 0.808 52.860 52.037 0.026 0.000 0.670 310 A CB -0.421 18.579 19.000 -0.001 0.000 0.804 310 A HN 0.382 nan 8.150 nan 0.000 0.453 311 L N 0.379 121.585 121.223 -0.028 0.000 2.610 311 L HA -0.003 4.337 4.340 -0.000 0.000 0.232 311 L C 1.262 178.135 176.870 0.006 0.000 1.149 311 L CA 1.108 55.937 54.840 -0.019 0.000 0.872 311 L CB -0.145 41.903 42.059 -0.017 0.000 0.992 311 L HN 0.547 nan 8.230 nan 0.000 0.447 312 T N -5.491 109.081 114.554 0.031 0.000 3.331 312 T HA 0.258 4.608 4.350 -0.000 0.000 0.282 312 T C 0.911 175.665 174.700 0.089 0.000 1.010 312 T CA -0.513 61.617 62.100 0.050 0.000 0.928 312 T CB 0.429 69.323 68.868 0.043 0.000 1.154 312 T HN -0.017 nan 8.240 nan 0.000 0.516 313 K N 0.092 120.546 120.400 0.090 0.000 2.770 313 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 313 K C 0.426 177.058 176.600 0.053 0.000 1.515 313 K CA 0.459 56.809 56.287 0.105 0.000 1.199 313 K CB 1.495 34.117 32.500 0.203 0.000 1.681 313 K HN 0.427 nan 8.250 nan 0.000 0.586 314 T N -1.746 112.816 114.554 0.013 0.000 2.739 314 T HA 0.260 4.609 4.350 -0.000 0.000 0.303 314 T C -0.639 174.034 174.700 -0.045 0.000 1.389 314 T CA -0.069 62.019 62.100 -0.020 0.000 1.001 314 T CB 1.780 70.624 68.868 -0.040 0.000 1.436 314 T HN -0.084 nan 8.240 nan 0.000 0.500 315 T N 1.138 115.667 114.554 -0.042 0.000 3.087 315 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 315 T C 0.022 174.691 174.700 -0.051 0.000 0.956 315 T CA -0.327 61.745 62.100 -0.045 0.000 0.894 315 T CB -0.419 68.433 68.868 -0.026 0.000 1.160 315 T HN 0.561 nan 8.240 nan 0.000 0.532 316 N N 2.302 120.969 118.700 -0.053 0.000 2.430 316 N HA 0.167 4.907 4.740 -0.000 0.000 0.265 316 N C -1.975 173.498 175.510 -0.061 0.000 1.100 316 N CA -1.446 51.577 53.050 -0.044 0.000 0.961 316 N CB 1.944 40.417 38.487 -0.023 0.000 1.075 316 N HN 0.036 nan 8.380 nan 0.000 0.478 317 P HA -0.178 nan 4.420 nan 0.000 0.213 317 P C 0.970 178.250 177.300 -0.033 0.000 1.176 317 P CA 2.140 65.208 63.100 -0.054 0.000 0.919 317 P CB 0.052 31.729 31.700 -0.039 0.000 0.791 318 A N -0.891 121.926 122.820 -0.005 0.000 1.958 318 A HA -0.230 4.089 4.320 -0.000 0.000 0.221 318 A C 2.335 179.953 177.584 0.057 0.000 1.178 318 A CA 2.389 54.444 52.037 0.029 0.000 0.642 318 A CB -1.840 17.179 19.000 0.031 0.000 0.816 318 A HN 0.090 nan 8.150 nan 0.000 0.453 319 V N 0.113 120.044 119.914 0.030 0.000 2.453 319 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 319 V C 2.381 178.475 176.094 0.000 0.000 1.048 319 V CA 1.426 63.765 62.300 0.065 0.000 1.049 319 V CB -0.567 31.270 31.823 0.024 0.000 0.672 319 V HN 0.507 nan 8.190 nan 0.000 0.457 320 I N 0.101 120.583 120.570 -0.147 0.000 2.233 320 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 320 I C 2.569 178.719 176.117 0.054 0.000 1.093 320 I CA 1.530 62.701 61.300 -0.215 0.000 1.380 320 I CB -1.150 36.729 38.000 -0.201 0.000 1.067 320 I HN 0.372 nan 8.210 nan 0.000 0.413 321 Q N 1.147 120.966 119.800 0.031 0.000 2.152 321 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 321 Q C 1.905 178.072 176.000 0.279 0.000 0.985 321 Q CA 2.002 57.850 55.803 0.075 0.000 0.863 321 Q CB -0.452 28.334 28.738 0.080 0.000 0.904 321 Q HN 0.473 nan 8.270 nan 0.000 0.422 322 D N -1.671 118.933 120.400 0.340 0.000 2.178 322 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 322 D C 1.105 177.716 176.300 0.518 0.000 0.974 322 D CA 0.741 54.989 54.000 0.413 0.000 0.841 322 D CB 0.088 41.087 40.800 0.332 0.000 0.953 322 D HN 0.327 nan 8.370 nan 0.000 0.478 323 Y N 0.057 120.547 120.300 0.315 0.000 2.145 323 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 323 Y C 2.234 178.396 175.900 0.437 0.000 1.145 323 Y CA 0.838 59.173 58.100 0.392 0.000 1.148 323 Y CB -0.902 37.769 38.460 0.352 0.000 0.981 323 Y HN 0.002 nan 8.280 nan 0.000 0.507 324 F N -1.027 119.089 119.950 0.278 0.000 2.293 324 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 324 F C 2.309 178.161 175.800 0.086 0.000 1.086 324 F CA 1.225 59.299 58.000 0.123 0.000 1.375 324 F CB -0.594 38.384 39.000 -0.037 0.000 1.045 324 F HN 0.223 nan 8.300 nan 0.000 0.516 325 H N -1.656 117.626 119.070 0.354 0.000 2.551 325 H HA 0.304 4.860 4.556 -0.000 0.000 0.266 325 H C 1.877 177.306 175.328 0.168 0.000 0.977 325 H CA 0.943 57.125 56.048 0.223 0.000 1.163 325 H CB 0.157 30.026 29.762 0.178 0.000 1.381 325 H HN 0.269 nan 8.280 nan 0.000 0.581 326 A N -0.677 122.321 122.820 0.296 0.000 2.138 326 A HA 0.177 4.497 4.320 -0.000 0.000 0.203 326 A C 0.179 177.769 177.584 0.010 0.000 1.286 326 A CA -0.149 51.965 52.037 0.129 0.000 0.929 326 A CB 0.329 19.365 19.000 0.061 0.000 0.975 326 A HN 0.069 nan 8.150 nan 0.000 0.480 327 Y N 0.000 120.338 120.300 0.064 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 327 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758