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 3h1j_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.755 174.700 0.092 0.000 1.109 3 T CA 0.000 62.143 62.100 0.071 0.000 1.349 3 T CB 0.000 68.909 68.868 0.069 0.000 0.612 4 Y N 2.576 122.881 120.300 0.009 0.000 2.053 4 Y HA 0.037 4.587 4.550 0.000 0.000 0.277 4 Y C 2.731 178.638 175.900 0.012 0.000 1.159 4 Y CA 3.370 61.477 58.100 0.011 0.000 1.125 4 Y CB -1.002 37.467 38.460 0.014 0.000 0.969 4 Y HN 0.964 nan 8.280 nan 0.000 0.492 5 A N 0.535 123.385 122.820 0.050 0.000 1.881 5 A HA -0.389 3.931 4.320 0.000 0.000 0.219 5 A C 2.096 179.605 177.584 -0.125 0.000 1.215 5 A CA 2.712 54.716 52.037 -0.056 0.000 0.648 5 A CB -1.155 17.879 19.000 0.056 0.000 0.832 5 A HN 0.753 nan 8.150 nan 0.000 0.455 6 Q N -0.908 118.856 119.800 -0.060 0.000 2.061 6 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 6 Q C 2.283 178.231 176.000 -0.086 0.000 0.984 6 Q CA 2.177 57.946 55.803 -0.057 0.000 0.846 6 Q CB -0.804 27.920 28.738 -0.023 0.000 0.902 6 Q HN 0.906 nan 8.270 nan 0.000 0.421 7 T N -0.089 114.407 114.554 -0.096 0.000 2.822 7 T HA -0.157 4.193 4.350 0.000 0.000 0.270 7 T C 1.832 176.447 174.700 -0.142 0.000 1.064 7 T CA 0.969 63.010 62.100 -0.099 0.000 1.131 7 T CB -0.316 68.504 68.868 -0.080 0.000 0.858 7 T HN 0.142 nan 8.240 nan 0.000 0.483 8 L N 1.276 122.365 121.223 -0.224 0.000 2.044 8 L HA -0.064 4.276 4.340 0.000 0.000 0.205 8 L C 3.068 179.860 176.870 -0.130 0.000 1.075 8 L CA 1.669 56.379 54.840 -0.218 0.000 0.747 8 L CB -0.603 41.267 42.059 -0.314 0.000 0.903 8 L HN 0.490 nan 8.230 nan 0.000 0.435 9 Q N -0.935 118.799 119.800 -0.109 0.000 2.466 9 Q HA -0.084 4.256 4.340 0.000 0.000 0.210 9 Q C 0.880 176.842 176.000 -0.063 0.000 0.961 9 Q CA 0.817 56.574 55.803 -0.076 0.000 0.953 9 Q CB -0.217 28.484 28.738 -0.061 0.000 1.011 9 Q HN 0.445 nan 8.270 nan 0.000 0.516 10 N N 0.661 119.321 118.700 -0.066 0.000 2.454 10 N HA 0.208 4.948 4.740 0.000 0.000 0.177 10 N C -0.077 175.402 175.510 -0.052 0.000 1.049 10 N CA -0.140 52.879 53.050 -0.052 0.000 0.887 10 N CB 0.461 38.921 38.487 -0.046 0.000 1.095 10 N HN 0.175 nan 8.380 nan 0.000 0.446 11 I N 3.730 124.263 120.570 -0.061 0.000 2.906 11 I HA -0.033 4.137 4.170 0.000 0.000 0.301 11 I C -1.755 174.327 176.117 -0.057 0.000 1.221 11 I CA -1.064 60.202 61.300 -0.057 0.000 1.435 11 I CB -0.174 37.788 38.000 -0.063 0.000 1.345 11 I HN 0.054 nan 8.210 nan 0.000 0.558 12 P HA -0.063 nan 4.420 nan 0.000 0.265 12 P C -0.242 177.016 177.300 -0.069 0.000 1.187 12 P CA 0.048 63.115 63.100 -0.054 0.000 0.766 12 P CB 0.605 32.276 31.700 -0.047 0.000 0.820 13 E N 1.185 121.342 120.200 -0.071 0.000 2.398 13 E HA 0.079 4.429 4.350 0.000 0.000 0.263 13 E C -0.473 176.061 176.600 -0.110 0.000 1.046 13 E CA -0.174 56.174 56.400 -0.086 0.000 0.908 13 E CB 0.410 30.063 29.700 -0.079 0.000 0.963 13 E HN 0.328 nan 8.360 nan 0.000 0.431 14 T N 4.479 118.959 114.554 -0.124 0.000 2.749 14 T HA 0.196 4.546 4.350 0.000 0.000 0.295 14 T C -0.243 174.338 174.700 -0.198 0.000 0.936 14 T CA -0.640 61.366 62.100 -0.156 0.000 1.060 14 T CB 0.304 69.085 68.868 -0.145 0.000 0.904 14 T HN 0.346 nan 8.240 nan 0.000 0.500 15 N N 2.376 120.881 118.700 -0.325 0.000 2.498 15 N HA 0.499 5.239 4.740 0.000 0.000 0.287 15 N C -0.802 174.421 175.510 -0.477 0.000 1.097 15 N CA -0.315 52.445 53.050 -0.482 0.000 0.973 15 N CB 1.771 39.752 38.487 -0.843 0.000 1.153 15 N HN 0.272 nan 8.380 nan 0.000 0.472 16 V N 0.596 120.392 119.914 -0.197 0.000 2.686 16 V HA 0.573 4.693 4.120 0.000 0.000 0.306 16 V C -0.072 176.092 176.094 0.117 0.000 1.065 16 V CA -0.848 61.446 62.300 -0.010 0.000 0.894 16 V CB 1.764 33.574 31.823 -0.022 0.000 1.004 16 V HN 0.845 nan 8.190 nan 0.000 0.424 17 T N -0.260 114.401 114.554 0.178 0.000 2.909 17 T HA 0.722 5.072 4.350 0.000 0.000 0.299 17 T C -0.541 174.195 174.700 0.059 0.000 1.073 17 T CA -0.730 61.441 62.100 0.117 0.000 0.999 17 T CB 2.037 70.969 68.868 0.107 0.000 1.098 17 T HN 0.590 nan 8.240 nan 0.000 0.477 18 T N 2.908 117.483 114.554 0.035 0.000 2.797 18 T HA 0.588 4.938 4.350 0.000 0.000 0.279 18 T C 0.014 174.722 174.700 0.013 0.000 0.991 18 T CA -0.869 61.243 62.100 0.020 0.000 0.979 18 T CB 0.814 69.693 68.868 0.019 0.000 0.943 18 T HN 0.607 nan 8.240 nan 0.000 0.444 19 L N 2.630 123.859 121.223 0.011 0.000 2.292 19 L HA 0.310 4.650 4.340 0.000 0.000 0.284 19 L C 0.971 177.847 176.870 0.011 0.000 1.065 19 L CA -0.859 53.989 54.840 0.014 0.000 0.806 19 L CB 0.530 42.605 42.059 0.028 0.000 1.175 19 L HN 0.584 nan 8.230 nan 0.000 0.431 20 D N 1.538 121.940 120.400 0.002 0.000 2.311 20 D HA -0.211 4.429 4.640 0.000 0.000 0.204 20 D C 1.523 177.818 176.300 -0.009 0.000 1.000 20 D CA 1.372 55.367 54.000 -0.008 0.000 0.910 20 D CB -0.082 40.703 40.800 -0.025 0.000 0.900 20 D HN 0.631 nan 8.370 nan 0.000 0.463 21 N N -0.779 117.923 118.700 0.003 0.000 2.449 21 N HA 0.025 4.765 4.740 0.000 0.000 0.191 21 N C 1.388 176.913 175.510 0.025 0.000 1.161 21 N CA 1.015 54.072 53.050 0.011 0.000 0.863 21 N CB 0.508 39.014 38.487 0.033 0.000 0.980 21 N HN 0.250 nan 8.380 nan 0.000 0.458 22 G N 0.015 108.827 108.800 0.020 0.000 2.313 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 22 G C -0.181 174.728 174.900 0.015 0.000 1.023 22 G CA 0.040 45.153 45.100 0.022 0.000 0.626 22 G HN 0.404 nan 8.290 nan 0.000 0.503 23 L N 2.219 123.449 121.223 0.011 0.000 2.559 23 L HA 0.485 4.825 4.340 0.000 0.000 0.282 23 L C 0.755 177.608 176.870 -0.027 0.000 1.232 23 L CA 0.687 55.511 54.840 -0.027 0.000 0.885 23 L CB 0.260 42.287 42.059 -0.054 0.000 1.131 23 L HN 0.369 nan 8.230 nan 0.000 0.498 24 R N 4.011 124.489 120.500 -0.038 0.000 2.360 24 R HA 0.554 4.894 4.340 0.000 0.000 0.318 24 R C -1.320 174.970 176.300 -0.017 0.000 0.950 24 R CA -0.832 55.261 56.100 -0.012 0.000 0.837 24 R CB 1.604 31.905 30.300 0.001 0.000 1.165 24 R HN 0.430 nan 8.270 nan 0.000 0.458 25 V N 2.384 122.308 119.914 0.016 0.000 2.394 25 V HA 0.750 4.870 4.120 0.000 0.000 0.282 25 V C -0.025 176.159 176.094 0.150 0.000 1.031 25 V CA -0.602 61.729 62.300 0.052 0.000 0.881 25 V CB 1.417 33.261 31.823 0.034 0.000 0.982 25 V HN 0.925 nan 8.190 nan 0.000 0.451 26 A N 3.953 126.841 122.820 0.114 0.000 2.539 26 A HA 1.021 5.341 4.320 0.000 0.000 0.296 26 A C -0.426 177.169 177.584 0.018 0.000 1.073 26 A CA -0.193 51.871 52.037 0.044 0.000 0.700 26 A CB 2.254 21.233 19.000 -0.035 0.000 1.296 26 A HN 1.339 nan 8.150 nan 0.000 0.405 27 S N -0.019 115.622 115.700 -0.097 0.000 2.578 27 S HA 0.629 5.099 4.470 0.000 0.000 0.272 27 S C -1.253 173.275 174.600 -0.120 0.000 1.145 27 S CA -0.581 57.584 58.200 -0.057 0.000 0.835 27 S CB 1.473 64.719 63.200 0.076 0.000 1.104 27 S HN 1.073 nan 8.310 nan 0.000 0.458 28 E N 0.497 120.650 120.200 -0.079 0.000 2.185 28 E HA 0.365 4.715 4.350 0.000 0.000 0.261 28 E C -1.018 175.555 176.600 -0.046 0.000 0.879 28 E CA -0.341 56.010 56.400 -0.082 0.000 0.756 28 E CB 1.338 30.983 29.700 -0.090 0.000 1.152 28 E HN 0.662 nan 8.360 nan 0.000 0.416 29 E N 3.101 123.278 120.200 -0.039 0.000 2.223 29 E HA 0.186 4.536 4.350 0.000 0.000 0.282 29 E C -0.893 175.695 176.600 -0.019 0.000 1.046 29 E CA -0.211 56.180 56.400 -0.016 0.000 0.857 29 E CB 0.863 30.561 29.700 -0.004 0.000 1.055 29 E HN 0.534 nan 8.360 nan 0.000 0.409 30 S N 1.922 117.614 115.700 -0.013 0.000 2.677 30 S HA 0.256 4.726 4.470 0.000 0.000 0.304 30 S C 0.758 175.353 174.600 -0.008 0.000 1.108 30 S CA -0.181 58.010 58.200 -0.014 0.000 0.944 30 S CB 1.555 64.746 63.200 -0.015 0.000 1.127 30 S HN 0.456 nan 8.310 nan 0.000 0.511 31 S N -0.351 115.344 115.700 -0.008 0.000 2.562 31 S HA 0.062 4.532 4.470 0.000 0.000 0.221 31 S C 0.688 175.284 174.600 -0.006 0.000 0.975 31 S CA 0.129 58.325 58.200 -0.006 0.000 0.918 31 S CB -0.656 62.540 63.200 -0.006 0.000 0.772 31 S HN 0.764 nan 8.310 nan 0.000 0.531 32 Q N 3.431 123.227 119.800 -0.006 0.000 2.398 32 Q HA 0.053 4.393 4.340 0.000 0.000 0.329 32 Q C -1.289 174.707 176.000 -0.007 0.000 1.079 32 Q CA -0.713 55.086 55.803 -0.006 0.000 1.041 32 Q CB 0.720 29.455 28.738 -0.006 0.000 1.084 32 Q HN 0.247 nan 8.270 nan 0.000 0.386 33 P HA -0.077 nan 4.420 nan 0.000 0.222 33 P C 0.205 177.495 177.300 -0.017 0.000 1.153 33 P CA 0.753 63.846 63.100 -0.012 0.000 0.798 33 P CB 0.388 32.080 31.700 -0.012 0.000 0.796 34 T N -0.904 113.640 114.554 -0.017 0.000 2.937 34 T HA 0.565 4.915 4.350 0.000 0.000 0.283 34 T C -0.126 174.565 174.700 -0.014 0.000 1.012 34 T CA -0.392 61.693 62.100 -0.024 0.000 0.997 34 T CB 0.960 69.811 68.868 -0.030 0.000 1.136 34 T HN 0.345 nan 8.240 nan 0.000 0.551 35 C N -0.039 119.253 119.300 -0.013 0.000 3.266 35 C HA 0.891 5.351 4.460 0.000 0.000 0.369 35 C C -0.958 174.046 174.990 0.023 0.000 1.580 35 C CA -0.670 58.351 59.018 0.005 0.000 1.165 35 C CB 0.941 28.686 27.740 0.007 0.000 1.835 35 C HN 0.896 nan 8.230 nan 0.000 0.433 36 T N 0.947 115.531 114.554 0.049 0.000 2.993 36 T HA 0.725 5.075 4.350 0.000 0.000 0.312 36 T C -0.823 173.950 174.700 0.122 0.000 1.115 36 T CA -0.214 61.946 62.100 0.099 0.000 1.027 36 T CB 1.461 70.407 68.868 0.131 0.000 1.116 36 T HN 2.095 nan 8.240 nan 0.000 0.464 37 V N -0.376 119.622 119.914 0.139 0.000 2.888 37 V HA 1.104 5.224 4.120 0.000 0.000 0.309 37 V C -0.303 175.896 176.094 0.175 0.000 1.114 37 V CA -0.503 61.890 62.300 0.155 0.000 0.940 37 V CB 1.614 33.485 31.823 0.079 0.000 1.021 37 V HN 1.285 nan 8.190 nan 0.000 0.426 38 G N 0.589 109.519 108.800 0.216 0.000 2.576 38 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 38 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 38 G C -1.865 173.043 174.900 0.015 0.000 1.442 38 G CA -0.136 44.993 45.100 0.048 0.000 0.792 38 G HN 1.668 nan 8.290 nan 0.000 0.491 39 V N 1.195 121.042 119.914 -0.113 0.000 2.384 39 V HA 0.646 4.766 4.120 0.000 0.000 0.287 39 V C -0.982 174.959 176.094 -0.254 0.000 1.020 39 V CA -0.943 61.320 62.300 -0.063 0.000 0.850 39 V CB 0.993 32.822 31.823 0.010 0.000 0.987 39 V HN 0.640 nan 8.190 nan 0.000 0.436 40 W N 8.068 129.334 121.300 -0.057 0.000 2.295 40 W HA 0.470 5.130 4.660 0.000 0.000 0.333 40 W C -0.204 176.248 176.519 -0.112 0.000 0.990 40 W CA -0.543 56.743 57.345 -0.098 0.000 1.453 40 W CB 1.273 30.692 29.460 -0.069 0.000 1.263 40 W HN 0.490 nan 8.180 nan 0.000 0.380 41 I N 2.095 122.613 120.570 -0.087 0.000 2.519 41 I HA 0.211 4.381 4.170 0.000 0.000 0.287 41 I C 1.396 177.505 176.117 -0.013 0.000 1.047 41 I CA -0.136 61.115 61.300 -0.081 0.000 1.381 41 I CB 0.787 38.650 38.000 -0.228 0.000 1.417 41 I HN 0.385 nan 8.210 nan 0.000 0.540 42 G N 4.866 113.661 108.800 -0.007 0.000 3.458 42 G HA2 0.553 4.513 3.960 0.000 0.000 0.256 42 G HA3 0.553 4.513 3.960 0.000 0.000 0.256 42 G C -0.084 174.692 174.900 -0.207 0.000 0.938 42 G CA -0.072 45.033 45.100 0.009 0.000 1.890 42 G HN 0.754 nan 8.290 nan 0.000 0.639 43 A N -0.194 122.525 122.820 -0.169 0.000 2.556 43 A HA 1.037 5.357 4.320 0.000 0.000 0.294 43 A C 0.116 177.744 177.584 0.073 0.000 1.091 43 A CA -0.123 51.673 52.037 -0.401 0.000 0.704 43 A CB 1.905 20.782 19.000 -0.205 0.000 1.300 43 A HN 1.397 nan 8.150 nan 0.000 0.406 44 G N -1.012 107.947 108.800 0.264 0.000 2.490 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.308 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.308 44 G C 0.641 175.705 174.900 0.272 0.000 1.286 44 G CA 0.593 45.878 45.100 0.307 0.000 0.825 44 G HN 1.596 nan 8.290 nan 0.000 0.479 45 S N -0.741 115.052 115.700 0.155 0.000 2.515 45 S HA -0.055 4.415 4.470 0.000 0.000 0.231 45 S C 1.911 176.542 174.600 0.052 0.000 0.987 45 S CA 1.224 59.470 58.200 0.077 0.000 0.936 45 S CB -0.011 63.195 63.200 0.010 0.000 0.766 45 S HN 0.594 nan 8.310 nan 0.000 0.528 46 R N -0.087 120.435 120.500 0.037 0.000 2.148 46 R HA 0.026 4.366 4.340 0.000 0.000 0.223 46 R C 1.211 177.435 176.300 -0.127 0.000 1.088 46 R CA 0.940 56.973 56.100 -0.112 0.000 0.985 46 R CB -0.234 29.911 30.300 -0.258 0.000 0.880 46 R HN 0.527 nan 8.270 nan 0.000 0.451 47 Y N 0.901 121.195 120.300 -0.010 0.000 2.519 47 Y HA 0.082 4.633 4.550 0.000 0.000 0.287 47 Y C 0.353 176.283 175.900 0.050 0.000 1.128 47 Y CA 0.277 58.376 58.100 -0.003 0.000 1.282 47 Y CB 0.170 38.532 38.460 -0.162 0.000 1.027 47 Y HN 0.058 nan 8.280 nan 0.000 0.551 48 E N 1.382 121.699 120.200 0.194 0.000 2.373 48 E HA 0.091 4.441 4.350 0.000 0.000 0.263 48 E C -0.228 176.441 176.600 0.115 0.000 1.073 48 E CA -0.303 56.203 56.400 0.176 0.000 0.894 48 E CB 0.539 30.304 29.700 0.109 0.000 1.008 48 E HN 0.471 nan 8.360 nan 0.000 0.420 49 N N 0.288 119.055 118.700 0.112 0.000 2.776 49 N HA 0.053 4.793 4.740 0.000 0.000 0.319 49 N C 0.779 176.322 175.510 0.056 0.000 1.316 49 N CA -0.717 52.378 53.050 0.074 0.000 0.890 49 N CB 0.758 39.291 38.487 0.078 0.000 1.165 49 N HN 0.410 nan 8.380 nan 0.000 0.596 50 E N 0.490 120.716 120.200 0.044 0.000 2.150 50 E HA -0.149 4.201 4.350 0.000 0.000 0.193 50 E C 1.181 177.805 176.600 0.041 0.000 0.985 50 E CA 1.337 57.760 56.400 0.037 0.000 0.814 50 E CB 0.007 29.725 29.700 0.030 0.000 0.752 50 E HN 0.537 nan 8.360 nan 0.000 0.466 51 K N 0.509 120.937 120.400 0.046 0.000 2.167 51 K HA -0.049 4.271 4.320 0.000 0.000 0.203 51 K C 1.378 178.010 176.600 0.052 0.000 1.052 51 K CA 1.185 57.500 56.287 0.046 0.000 0.956 51 K CB 0.071 32.595 32.500 0.041 0.000 0.735 51 K HN 0.136 nan 8.250 nan 0.000 0.451 52 N N -0.045 118.691 118.700 0.061 0.000 2.234 52 N HA -0.071 4.669 4.740 0.000 0.000 0.227 52 N C -0.654 174.880 175.510 0.039 0.000 1.151 52 N CA -0.155 52.929 53.050 0.056 0.000 0.865 52 N CB -0.470 38.068 38.487 0.085 0.000 1.066 52 N HN 0.071 nan 8.380 nan 0.000 0.515 53 N N 0.758 119.482 118.700 0.039 0.000 2.374 53 N HA 0.102 4.842 4.740 0.000 0.000 0.269 53 N C 0.663 176.181 175.510 0.015 0.000 1.310 53 N CA 1.314 54.377 53.050 0.022 0.000 0.877 53 N CB 0.024 38.522 38.487 0.019 0.000 1.096 53 N HN 0.491 nan 8.380 nan 0.000 0.484 54 G N 1.821 110.618 108.800 -0.005 0.000 2.192 54 G HA2 -0.240 3.720 3.960 0.000 0.000 0.193 54 G HA3 -0.240 3.720 3.960 0.000 0.000 0.193 54 G C 0.742 175.660 174.900 0.031 0.000 0.999 54 G CA 0.340 45.458 45.100 0.029 0.000 0.659 54 G HN 0.819 nan 8.290 nan 0.000 0.503 55 A N 0.820 123.567 122.820 -0.120 0.000 1.828 55 A HA 0.347 4.667 4.320 0.000 0.000 0.215 55 A C 2.878 180.160 177.584 -0.502 0.000 1.203 55 A CA 2.514 54.367 52.037 -0.307 0.000 0.614 55 A CB -1.322 17.390 19.000 -0.479 0.000 0.844 55 A HN 1.657 nan 8.150 nan 0.000 0.445 56 G N -2.317 105.915 108.800 -0.948 0.000 2.532 56 G HA2 -0.307 3.653 3.960 0.000 0.000 0.222 56 G HA3 -0.307 3.653 3.960 0.000 0.000 0.222 56 G C 1.445 176.361 174.900 0.027 0.000 1.102 56 G CA 1.570 46.352 45.100 -0.529 0.000 0.742 56 G HN 0.585 nan 8.290 nan 0.000 0.577 57 Y N -0.628 119.621 120.300 -0.084 0.000 2.301 57 Y HA 0.307 4.857 4.550 0.000 0.000 0.295 57 Y C 2.229 178.150 175.900 0.036 0.000 1.119 57 Y CA 0.076 58.181 58.100 0.008 0.000 1.162 57 Y CB -0.269 38.162 38.460 -0.048 0.000 1.046 57 Y HN 0.177 nan 8.280 nan 0.000 0.538 58 F N -0.809 119.073 119.950 -0.114 0.000 2.134 58 F HA -0.219 4.308 4.527 0.000 0.000 0.299 58 F C 2.114 177.841 175.800 -0.121 0.000 1.097 58 F CA 1.258 59.137 58.000 -0.202 0.000 1.264 58 F CB -0.055 38.856 39.000 -0.149 0.000 1.001 58 F HN -0.161 nan 8.300 nan 0.000 0.479 59 V N -0.016 119.999 119.914 0.168 0.000 2.515 59 V HA -0.287 3.833 4.120 0.000 0.000 0.250 59 V C 2.206 178.386 176.094 0.144 0.000 1.058 59 V CA 2.087 64.462 62.300 0.124 0.000 1.064 59 V CB -0.587 31.312 31.823 0.127 0.000 0.675 59 V HN 0.379 nan 8.190 nan 0.000 0.461 60 E N -0.457 119.842 120.200 0.165 0.000 2.110 60 E HA -0.238 4.112 4.350 0.000 0.000 0.193 60 E C 1.994 178.584 176.600 -0.016 0.000 0.988 60 E CA 1.105 57.591 56.400 0.143 0.000 0.804 60 E CB -0.134 29.616 29.700 0.084 0.000 0.745 60 E HN 0.721 nan 8.360 nan 0.000 0.458 61 H N -0.722 118.245 119.070 -0.172 0.000 2.563 61 H HA 0.014 4.570 4.556 0.000 0.000 0.272 61 H C 1.511 176.786 175.328 -0.088 0.000 1.005 61 H CA 0.461 56.415 56.048 -0.158 0.000 1.171 61 H CB 0.484 30.110 29.762 -0.226 0.000 1.351 61 H HN 0.225 nan 8.280 nan 0.000 0.602 62 L N -1.155 120.064 121.223 -0.006 0.000 2.840 62 L HA 0.230 4.570 4.340 0.000 0.000 0.249 62 L C 2.277 178.994 176.870 -0.254 0.000 1.119 62 L CA 0.157 54.953 54.840 -0.073 0.000 0.930 62 L CB 0.273 42.323 42.059 -0.015 0.000 1.295 62 L HN 0.036 nan 8.230 nan 0.000 0.534 63 A N -0.298 122.255 122.820 -0.446 0.000 2.259 63 A HA -0.016 4.304 4.320 0.000 0.000 0.212 63 A C 1.600 178.642 177.584 -0.904 0.000 1.178 63 A CA 1.235 52.803 52.037 -0.782 0.000 0.734 63 A CB -0.597 17.635 19.000 -1.280 0.000 0.774 63 A HN 0.477 nan 8.150 nan 0.000 0.481 64 F N -2.282 117.389 119.950 -0.464 0.000 2.767 64 F HA 0.186 4.713 4.527 0.000 0.000 0.323 64 F C 1.243 176.844 175.800 -0.332 0.000 1.091 64 F CA -0.343 57.373 58.000 -0.474 0.000 1.192 64 F CB 0.734 39.538 39.000 -0.326 0.000 1.056 64 F HN -0.085 nan 8.300 nan 0.000 0.571 65 K N 1.073 121.406 120.400 -0.112 0.000 2.504 65 K HA 0.356 4.676 4.320 0.000 0.000 0.199 65 K C 0.252 176.784 176.600 -0.114 0.000 1.028 65 K CA 0.186 56.436 56.287 -0.062 0.000 1.164 65 K CB 0.044 32.527 32.500 -0.029 0.000 0.877 65 K HN 0.234 nan 8.250 nan 0.000 0.508 66 G N -0.224 108.397 108.800 -0.297 0.000 2.640 66 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 66 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 66 G C -0.212 174.527 174.900 -0.267 0.000 1.229 66 G CA -0.549 44.389 45.100 -0.271 0.000 0.796 66 G HN 0.176 nan 8.290 nan 0.000 0.654 67 T N -1.305 113.127 114.554 -0.204 0.000 2.889 67 T HA 0.672 5.022 4.350 0.000 0.000 0.278 67 T C 1.518 176.182 174.700 -0.059 0.000 0.995 67 T CA 0.275 62.293 62.100 -0.136 0.000 0.966 67 T CB 1.742 70.549 68.868 -0.102 0.000 1.237 67 T HN 0.644 nan 8.240 nan 0.000 0.591 68 K N 0.235 120.607 120.400 -0.046 0.000 2.002 68 K HA -0.049 4.271 4.320 0.000 0.000 0.209 68 K C 2.451 179.048 176.600 -0.005 0.000 1.048 68 K CA 1.457 57.729 56.287 -0.026 0.000 0.930 68 K CB -0.148 32.336 32.500 -0.027 0.000 0.714 68 K HN 0.517 nan 8.250 nan 0.000 0.438 69 K N 0.755 121.158 120.400 0.006 0.000 2.002 69 K HA -0.136 4.184 4.320 0.000 0.000 0.209 69 K C 0.782 177.407 176.600 0.041 0.000 1.048 69 K CA 1.206 57.507 56.287 0.023 0.000 0.930 69 K CB -0.058 32.461 32.500 0.032 0.000 0.714 69 K HN 0.226 nan 8.250 nan 0.000 0.438 70 R N 1.933 122.474 120.500 0.068 0.000 2.332 70 R HA 0.306 4.646 4.340 0.000 0.000 0.306 70 R C -2.772 173.592 176.300 0.106 0.000 1.117 70 R CA -1.938 54.224 56.100 0.103 0.000 1.108 70 R CB 0.650 31.050 30.300 0.168 0.000 1.126 70 R HN -0.055 nan 8.270 nan 0.000 0.548 71 P HA -0.159 nan 4.420 nan 0.000 0.276 71 P C 0.763 178.113 177.300 0.082 0.000 1.264 71 P CA -0.372 62.755 63.100 0.045 0.000 0.815 71 P CB 0.639 32.357 31.700 0.030 0.000 1.121 72 C N 0.599 119.932 119.300 0.055 0.000 2.409 72 C HA -0.273 4.187 4.460 0.000 0.000 0.277 72 C C 3.069 178.131 174.990 0.120 0.000 1.152 72 C CA 3.136 62.202 59.018 0.079 0.000 1.792 72 C CB -1.942 25.826 27.740 0.046 0.000 1.881 72 C HN 0.689 nan 8.230 nan 0.000 0.410 73 A N 0.050 122.916 122.820 0.076 0.000 1.892 73 A HA -0.075 4.245 4.320 0.000 0.000 0.218 73 A C 2.421 180.049 177.584 0.074 0.000 1.188 73 A CA 3.172 55.248 52.037 0.064 0.000 0.631 73 A CB -1.365 17.657 19.000 0.038 0.000 0.822 73 A HN 1.115 nan 8.150 nan 0.000 0.447 74 A N -1.285 121.584 122.820 0.081 0.000 1.903 74 A HA -0.148 4.172 4.320 0.000 0.000 0.219 74 A C 2.075 179.719 177.584 0.100 0.000 1.191 74 A CA 1.959 54.042 52.037 0.078 0.000 0.638 74 A CB -0.753 18.296 19.000 0.082 0.000 0.823 74 A HN 0.728 nan 8.150 nan 0.000 0.451 75 F N 0.496 120.456 119.950 0.016 0.000 2.039 75 F HA -0.086 4.441 4.527 0.000 0.000 0.294 75 F C 2.348 178.167 175.800 0.032 0.000 1.130 75 F CA 2.099 60.117 58.000 0.031 0.000 1.189 75 F CB -0.565 38.458 39.000 0.038 0.000 0.983 75 F HN 0.353 nan 8.300 nan 0.000 0.471 76 E N 0.357 120.640 120.200 0.139 0.000 2.048 76 E HA -0.347 4.003 4.350 0.000 0.000 0.202 76 E C 2.224 178.783 176.600 -0.069 0.000 1.021 76 E CA 1.918 58.328 56.400 0.017 0.000 0.825 76 E CB -0.416 29.332 29.700 0.081 0.000 0.756 76 E HN 0.383 nan 8.360 nan 0.000 0.454 77 K N 1.200 121.583 120.400 -0.028 0.000 2.015 77 K HA -0.300 4.020 4.320 0.000 0.000 0.216 77 K C 2.229 178.784 176.600 -0.075 0.000 1.052 77 K CA 2.071 58.336 56.287 -0.037 0.000 0.937 77 K CB -0.150 32.342 32.500 -0.014 0.000 0.719 77 K HN 0.074 nan 8.250 nan 0.000 0.446 78 E N -0.115 120.026 120.200 -0.099 0.000 2.097 78 E HA -0.203 4.147 4.350 0.000 0.000 0.196 78 E C 1.813 178.312 176.600 -0.170 0.000 1.000 78 E CA 1.772 58.097 56.400 -0.124 0.000 0.804 78 E CB 0.093 29.712 29.700 -0.135 0.000 0.740 78 E HN 0.255 nan 8.360 nan 0.000 0.454 79 V N 0.971 120.731 119.914 -0.256 0.000 2.346 79 V HA -0.179 3.941 4.120 0.000 0.000 0.244 79 V C 2.117 178.135 176.094 -0.127 0.000 1.037 79 V CA 1.963 64.117 62.300 -0.244 0.000 1.029 79 V CB -0.522 31.081 31.823 -0.366 0.000 0.663 79 V HN 0.263 nan 8.190 nan 0.000 0.454 80 E N 1.185 121.328 120.200 -0.095 0.000 2.085 80 E HA -0.216 4.134 4.350 0.000 0.000 0.194 80 E C 2.279 178.858 176.600 -0.035 0.000 0.994 80 E CA 1.804 58.179 56.400 -0.041 0.000 0.801 80 E CB -0.311 29.370 29.700 -0.032 0.000 0.743 80 E HN 0.721 nan 8.360 nan 0.000 0.453 81 S N 1.060 116.730 115.700 -0.049 0.000 2.507 81 S HA -0.127 4.343 4.470 0.000 0.000 0.235 81 S C 1.904 176.477 174.600 -0.045 0.000 0.988 81 S CA 0.992 59.168 58.200 -0.040 0.000 0.944 81 S CB -0.435 62.741 63.200 -0.040 0.000 0.762 81 S HN 0.348 nan 8.310 nan 0.000 0.526 82 M N -0.832 118.732 119.600 -0.061 0.000 2.475 82 M HA 0.548 5.028 4.480 0.000 0.000 0.261 82 M C 1.078 177.337 176.300 -0.068 0.000 1.177 82 M CA 0.158 55.419 55.300 -0.065 0.000 0.979 82 M CB -0.212 32.339 32.600 -0.082 0.000 1.482 82 M HN 0.222 nan 8.290 nan 0.000 0.484 83 G N 1.529 110.298 108.800 -0.052 0.000 2.283 83 G HA2 -0.174 3.786 3.960 0.000 0.000 0.280 83 G HA3 -0.174 3.786 3.960 0.000 0.000 0.280 83 G C 0.042 174.863 174.900 -0.130 0.000 1.029 83 G CA 0.343 45.409 45.100 -0.057 0.000 0.840 83 G HN 0.965 nan 8.290 nan 0.000 0.505 84 A N -0.404 122.358 122.820 -0.096 0.000 2.320 84 A HA 0.831 5.151 4.320 0.000 0.000 0.334 84 A C -0.166 177.438 177.584 0.032 0.000 1.147 84 A CA -0.597 51.357 52.037 -0.137 0.000 0.820 84 A CB 0.886 19.804 19.000 -0.137 0.000 1.218 84 A HN 0.585 nan 8.150 nan 0.000 0.482 85 H N 0.412 119.449 119.070 -0.055 0.000 2.539 85 H HA 0.468 5.024 4.556 0.000 0.000 0.332 85 H C -1.657 173.653 175.328 -0.029 0.000 1.031 85 H CA -0.422 55.605 56.048 -0.035 0.000 1.206 85 H CB 1.586 31.347 29.762 -0.001 0.000 1.446 85 H HN 0.529 nan 8.280 nan 0.000 0.496 86 F N 3.381 123.252 119.950 -0.131 0.000 2.469 86 F HA 0.392 4.919 4.527 0.000 0.000 0.332 86 F C -0.248 175.236 175.800 -0.527 0.000 1.103 86 F CA -0.967 56.854 58.000 -0.299 0.000 0.979 86 F CB 1.442 40.228 39.000 -0.357 0.000 1.137 86 F HN 0.759 nan 8.300 nan 0.000 0.463 87 N N 2.222 120.947 118.700 0.041 0.000 3.521 87 N HA 0.606 5.346 4.740 0.000 0.000 0.228 87 N C -1.396 174.027 175.510 -0.146 0.000 1.328 87 N CA -0.081 52.884 53.050 -0.141 0.000 0.907 87 N CB 1.312 39.712 38.487 -0.145 0.000 1.487 87 N HN 0.879 nan 8.380 nan 0.000 0.503 88 G N -0.626 108.229 108.800 0.092 0.000 2.753 88 G HA2 0.628 4.588 3.960 0.000 0.000 0.303 88 G HA3 0.628 4.588 3.960 0.000 0.000 0.303 88 G C -2.023 172.937 174.900 0.101 0.000 1.242 88 G CA 0.038 45.104 45.100 -0.056 0.000 0.810 88 G HN 1.143 nan 8.290 nan 0.000 0.515 89 Y N -2.743 117.480 120.300 -0.128 0.000 2.788 89 Y HA 0.800 5.350 4.550 0.000 0.000 0.335 89 Y C -0.895 174.941 175.900 -0.108 0.000 1.287 89 Y CA -0.854 57.226 58.100 -0.033 0.000 1.068 89 Y CB 1.540 40.046 38.460 0.077 0.000 1.340 89 Y HN 0.947 nan 8.280 nan 0.000 0.449 90 T N 1.479 116.246 114.554 0.355 0.000 3.355 90 T HA 0.516 4.867 4.350 0.000 0.000 0.324 90 T C -0.662 174.210 174.700 0.287 0.000 0.932 90 T CA 0.124 62.373 62.100 0.248 0.000 1.032 90 T CB 0.115 69.106 68.868 0.207 0.000 1.027 90 T HN 1.349 nan 8.240 nan 0.000 0.456 91 S N 4.562 120.450 115.700 0.313 0.000 2.495 91 S HA 0.508 4.978 4.470 0.000 0.000 0.273 91 S C 1.432 176.138 174.600 0.176 0.000 1.156 91 S CA -0.710 57.622 58.200 0.219 0.000 1.032 91 S CB 0.749 64.104 63.200 0.257 0.000 1.160 91 S HN 0.750 nan 8.310 nan 0.000 0.489 92 R N 0.725 121.328 120.500 0.171 0.000 2.119 92 R HA 0.090 4.430 4.340 0.000 0.000 0.222 92 R C 0.946 177.343 176.300 0.163 0.000 1.088 92 R CA 1.473 57.634 56.100 0.103 0.000 0.984 92 R CB -0.140 30.162 30.300 0.004 0.000 0.884 92 R HN 0.904 nan 8.270 nan 0.000 0.447 93 E N -0.332 120.034 120.200 0.278 0.000 3.029 93 E HA 0.102 4.452 4.350 0.000 0.000 0.196 93 E C -0.630 176.204 176.600 0.389 0.000 0.973 93 E CA -0.295 56.323 56.400 0.363 0.000 1.242 93 E CB 0.634 30.492 29.700 0.263 0.000 1.056 93 E HN -0.030 nan 8.360 nan 0.000 0.469 94 Q N 0.829 120.820 119.800 0.319 0.000 2.313 94 Q HA 0.317 4.657 4.340 0.000 0.000 0.260 94 Q C -1.614 174.518 176.000 0.219 0.000 0.972 94 Q CA -0.371 55.594 55.803 0.269 0.000 0.886 94 Q CB 2.304 31.233 28.738 0.319 0.000 1.373 94 Q HN 0.127 nan 8.270 nan 0.000 0.416 95 T N 1.610 116.181 114.554 0.028 0.000 2.887 95 T HA 0.933 5.283 4.350 0.000 0.000 0.288 95 T C -1.331 172.998 174.700 -0.618 0.000 1.021 95 T CA -0.361 61.587 62.100 -0.252 0.000 1.000 95 T CB 1.641 70.398 68.868 -0.184 0.000 1.034 95 T HN 0.661 nan 8.240 nan 0.000 0.467 96 A N 2.204 124.305 122.820 -1.198 0.000 2.549 96 A HA 0.851 5.171 4.320 0.000 0.000 0.297 96 A C -1.848 174.963 177.584 -1.287 0.000 1.061 96 A CA -0.758 50.480 52.037 -1.331 0.000 0.690 96 A CB 1.128 19.172 19.000 -1.593 0.000 1.287 96 A HN 0.725 nan 8.150 nan 0.000 0.402 97 F N 1.495 121.133 119.950 -0.519 0.000 2.557 97 F HA 0.645 5.172 4.527 0.000 0.000 0.316 97 F C -0.446 175.333 175.800 -0.035 0.000 1.141 97 F CA -0.366 57.530 58.000 -0.172 0.000 0.922 97 F CB 2.001 40.941 39.000 -0.100 0.000 1.194 97 F HN 0.696 nan 8.300 nan 0.000 0.443 98 Y N 1.008 121.469 120.300 0.267 0.000 2.597 98 Y HA 0.874 5.424 4.550 0.000 0.000 0.340 98 Y C -1.696 174.229 175.900 0.042 0.000 1.097 98 Y CA -1.823 56.299 58.100 0.036 0.000 1.037 98 Y CB 1.387 39.771 38.460 -0.128 0.000 1.305 98 Y HN 0.405 nan 8.280 nan 0.000 0.463 99 I N 2.012 122.555 120.570 -0.046 0.000 2.646 99 I HA 0.451 4.621 4.170 0.000 0.000 0.299 99 I C -0.942 175.191 176.117 0.026 0.000 1.036 99 I CA -1.265 59.918 61.300 -0.196 0.000 1.074 99 I CB 2.465 40.146 38.000 -0.532 0.000 1.258 99 I HN 0.572 nan 8.210 nan 0.000 0.430 100 K N 4.419 124.831 120.400 0.020 0.000 2.389 100 K HA 0.770 5.090 4.320 0.000 0.000 0.261 100 K C -0.959 175.576 176.600 -0.108 0.000 1.014 100 K CA -0.317 55.976 56.287 0.009 0.000 0.920 100 K CB 1.995 34.526 32.500 0.053 0.000 1.149 100 K HN 0.730 nan 8.250 nan 0.000 0.444 101 A N 3.016 125.782 122.820 -0.090 0.000 2.530 101 A HA 0.596 4.916 4.320 0.000 0.000 0.288 101 A C -0.971 176.566 177.584 -0.078 0.000 1.172 101 A CA -0.892 51.079 52.037 -0.110 0.000 0.733 101 A CB 0.757 19.690 19.000 -0.111 0.000 1.320 101 A HN 0.613 nan 8.150 nan 0.000 0.419 102 L N 1.191 122.369 121.223 -0.076 0.000 2.455 102 L HA 0.126 4.466 4.340 0.000 0.000 0.272 102 L C 1.526 178.373 176.870 -0.038 0.000 1.174 102 L CA -0.224 54.584 54.840 -0.054 0.000 0.869 102 L CB 0.634 42.662 42.059 -0.051 0.000 1.130 102 L HN 0.825 nan 8.230 nan 0.000 0.474 103 S N 1.359 117.043 115.700 -0.026 0.000 2.441 103 S HA -0.254 4.216 4.470 0.000 0.000 0.242 103 S C 1.861 176.452 174.600 -0.015 0.000 1.018 103 S CA 1.658 59.848 58.200 -0.015 0.000 0.988 103 S CB -0.237 62.958 63.200 -0.009 0.000 0.778 103 S HN 0.682 nan 8.310 nan 0.000 0.498 104 K N 1.398 121.785 120.400 -0.021 0.000 2.002 104 K HA -0.151 4.169 4.320 0.000 0.000 0.209 104 K C 0.716 177.303 176.600 -0.022 0.000 1.048 104 K CA 1.819 58.095 56.287 -0.019 0.000 0.930 104 K CB -0.159 32.328 32.500 -0.022 0.000 0.714 104 K HN 0.157 nan 8.250 nan 0.000 0.438 105 D N 1.145 121.525 120.400 -0.033 0.000 2.371 105 D HA -0.121 4.519 4.640 0.000 0.000 0.234 105 D C 1.536 177.813 176.300 -0.039 0.000 1.049 105 D CA 0.190 54.165 54.000 -0.042 0.000 0.907 105 D CB -0.017 40.746 40.800 -0.061 0.000 0.891 105 D HN 0.291 nan 8.370 nan 0.000 0.531 106 M N 1.878 121.463 119.600 -0.025 0.000 2.147 106 M HA -0.177 4.303 4.480 0.000 0.000 0.253 106 M C -1.175 175.118 176.300 -0.011 0.000 1.075 106 M CA 2.048 57.340 55.300 -0.013 0.000 1.085 106 M CB -1.469 31.133 32.600 0.003 0.000 1.305 106 M HN 0.002 nan 8.290 nan 0.000 0.409 107 P HA -0.131 nan 4.420 nan 0.000 0.219 107 P C 1.219 178.501 177.300 -0.029 0.000 1.150 107 P CA 1.530 64.635 63.100 0.009 0.000 0.814 107 P CB -0.314 31.404 31.700 0.031 0.000 0.787 108 K N 0.518 120.891 120.400 -0.044 0.000 2.217 108 K HA -0.023 4.297 4.320 0.000 0.000 0.202 108 K C 1.895 178.424 176.600 -0.119 0.000 1.051 108 K CA 0.891 57.133 56.287 -0.075 0.000 0.952 108 K CB -1.136 31.329 32.500 -0.059 0.000 0.736 108 K HN -0.110 nan 8.250 nan 0.000 0.453 109 V N -0.107 119.743 119.914 -0.107 0.000 2.270 109 V HA -0.213 3.907 4.120 0.000 0.000 0.245 109 V C 2.209 178.237 176.094 -0.109 0.000 1.043 109 V CA 1.652 63.874 62.300 -0.129 0.000 1.014 109 V CB -0.458 31.291 31.823 -0.124 0.000 0.645 109 V HN 0.094 nan 8.190 nan 0.000 0.447 110 V N 0.286 120.158 119.914 -0.071 0.000 2.317 110 V HA -0.376 3.744 4.120 0.000 0.000 0.251 110 V C 2.511 178.503 176.094 -0.169 0.000 1.065 110 V CA 2.562 64.859 62.300 -0.005 0.000 1.049 110 V CB -0.696 31.159 31.823 0.053 0.000 0.651 110 V HN 0.721 nan 8.190 nan 0.000 0.450 111 E N -0.015 119.899 120.200 -0.476 0.000 2.058 111 E HA -0.240 4.110 4.350 0.000 0.000 0.194 111 E C 2.254 178.684 176.600 -0.284 0.000 0.997 111 E CA 1.701 57.607 56.400 -0.824 0.000 0.801 111 E CB -0.172 29.090 29.700 -0.730 0.000 0.746 111 E HN 0.592 nan 8.360 nan 0.000 0.450 112 L N 0.621 121.767 121.223 -0.128 0.000 2.012 112 L HA -0.233 4.107 4.340 0.000 0.000 0.210 112 L C 2.705 179.670 176.870 0.159 0.000 1.073 112 L CA 0.957 55.834 54.840 0.063 0.000 0.748 112 L CB -0.463 41.613 42.059 0.028 0.000 0.891 112 L HN 0.265 nan 8.230 nan 0.000 0.431 113 L N -0.382 120.898 121.223 0.095 0.000 1.970 113 L HA -0.255 4.085 4.340 0.000 0.000 0.212 113 L C 2.943 179.878 176.870 0.108 0.000 1.071 113 L CA 1.430 56.393 54.840 0.205 0.000 0.751 113 L CB -0.876 41.330 42.059 0.245 0.000 0.889 113 L HN 0.264 nan 8.230 nan 0.000 0.432 114 A N -0.054 122.683 122.820 -0.137 0.000 1.892 114 A HA -0.338 3.982 4.320 0.000 0.000 0.218 114 A C 1.977 179.383 177.584 -0.298 0.000 1.188 114 A CA 2.395 54.028 52.037 -0.675 0.000 0.631 114 A CB -0.843 17.613 19.000 -0.907 0.000 0.822 114 A HN 0.487 nan 8.150 nan 0.000 0.447 115 D N -0.998 119.322 120.400 -0.133 0.000 2.263 115 D HA -0.072 4.568 4.640 0.000 0.000 0.208 115 D C 1.674 177.935 176.300 -0.064 0.000 0.971 115 D CA 1.221 55.188 54.000 -0.055 0.000 0.867 115 D CB 0.035 40.855 40.800 0.034 0.000 0.929 115 D HN 0.208 nan 8.370 nan 0.000 0.492 116 V N -0.009 119.871 119.914 -0.057 0.000 2.331 116 V HA -0.137 3.983 4.120 0.000 0.000 0.242 116 V C 2.684 178.660 176.094 -0.196 0.000 1.034 116 V CA 1.348 63.536 62.300 -0.186 0.000 1.027 116 V CB -0.455 31.237 31.823 -0.218 0.000 0.667 116 V HN 0.280 nan 8.190 nan 0.000 0.457 117 V N -1.156 118.685 119.914 -0.121 0.000 2.720 117 V HA -0.261 3.859 4.120 0.000 0.000 0.256 117 V C 1.887 178.048 176.094 0.112 0.000 1.082 117 V CA 2.008 64.316 62.300 0.014 0.000 1.101 117 V CB -0.785 31.093 31.823 0.092 0.000 0.693 117 V HN 0.618 nan 8.190 nan 0.000 0.479 118 Q N 0.438 120.238 119.800 -0.001 0.000 2.388 118 Q HA 0.217 4.557 4.340 0.000 0.000 0.204 118 Q C 0.813 176.795 176.000 -0.030 0.000 0.946 118 Q CA 0.764 56.563 55.803 -0.006 0.000 0.880 118 Q CB 0.104 28.805 28.738 -0.062 0.000 0.997 118 Q HN 0.593 nan 8.270 nan 0.000 0.552 119 N N 0.740 119.406 118.700 -0.058 0.000 2.714 119 N HA 0.120 4.860 4.740 0.000 0.000 0.298 119 N C -0.973 174.484 175.510 -0.088 0.000 1.298 119 N CA -0.035 52.978 53.050 -0.061 0.000 1.007 119 N CB 0.506 38.963 38.487 -0.049 0.000 1.318 119 N HN 0.156 nan 8.380 nan 0.000 0.516 120 C N 0.978 120.217 119.300 -0.102 0.000 2.633 120 C HA 0.249 4.709 4.460 0.000 0.000 0.415 120 C C 2.154 177.079 174.990 -0.109 0.000 1.393 120 C CA -0.315 58.619 59.018 -0.139 0.000 1.700 120 C CB -0.794 26.861 27.740 -0.140 0.000 2.541 120 C HN 0.666 nan 8.230 nan 0.000 0.603 121 A N 5.197 127.948 122.820 -0.115 0.000 1.873 121 A HA -0.039 4.281 4.320 0.000 0.000 0.218 121 A C 1.597 179.135 177.584 -0.077 0.000 1.193 121 A CA 1.922 53.909 52.037 -0.083 0.000 0.629 121 A CB -0.675 18.279 19.000 -0.077 0.000 0.826 121 A HN 1.347 nan 8.150 nan 0.000 0.447 122 L N -1.609 119.562 121.223 -0.085 0.000 3.898 122 L HA -0.173 4.167 4.340 0.000 0.000 0.407 122 L C 0.059 176.890 176.870 -0.065 0.000 1.207 122 L CA 0.115 54.907 54.840 -0.080 0.000 0.931 122 L CB -2.010 39.996 42.059 -0.089 0.000 2.014 122 L HN 0.604 nan 8.230 nan 0.000 0.858 123 E N 1.610 121.779 120.200 -0.051 0.000 2.757 123 E HA -0.123 4.227 4.350 0.000 0.000 0.238 123 E C 1.271 177.851 176.600 -0.033 0.000 1.057 123 E CA 0.570 56.948 56.400 -0.036 0.000 0.952 123 E CB 0.470 30.155 29.700 -0.025 0.000 0.934 123 E HN 0.271 nan 8.360 nan 0.000 0.518 124 E N 2.571 122.749 120.200 -0.038 0.000 2.501 124 E HA -0.178 4.172 4.350 0.000 0.000 0.203 124 E C 0.554 177.143 176.600 -0.017 0.000 1.072 124 E CA 0.838 57.215 56.400 -0.039 0.000 0.885 124 E CB 0.297 29.973 29.700 -0.041 0.000 0.813 124 E HN 0.525 nan 8.360 nan 0.000 0.556 125 S N 0.296 115.990 115.700 -0.009 0.000 2.356 125 S HA -0.132 4.338 4.470 0.000 0.000 0.219 125 S C 1.816 176.425 174.600 0.016 0.000 1.036 125 S CA 0.734 58.936 58.200 0.003 0.000 0.965 125 S CB -0.167 63.034 63.200 0.002 0.000 0.864 125 S HN 0.164 nan 8.310 nan 0.000 0.471 126 Q N 1.626 121.436 119.800 0.016 0.000 2.050 126 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 126 Q C 1.891 177.933 176.000 0.070 0.000 0.980 126 Q CA 1.449 57.273 55.803 0.034 0.000 0.840 126 Q CB -0.656 28.096 28.738 0.023 0.000 0.898 126 Q HN 0.525 nan 8.270 nan 0.000 0.424 127 I N 0.769 121.374 120.570 0.058 0.000 2.091 127 I HA -0.360 3.810 4.170 0.000 0.000 0.240 127 I C 2.020 178.238 176.117 0.170 0.000 1.046 127 I CA 1.733 63.092 61.300 0.099 0.000 1.306 127 I CB -0.466 37.496 38.000 -0.064 0.000 1.018 127 I HN 0.321 nan 8.210 nan 0.000 0.404 128 E N 0.506 120.759 120.200 0.088 0.000 2.267 128 E HA -0.248 4.102 4.350 0.000 0.000 0.197 128 E C 1.910 178.560 176.600 0.084 0.000 0.998 128 E CA 1.015 57.468 56.400 0.089 0.000 0.830 128 E CB -0.275 29.453 29.700 0.046 0.000 0.751 128 E HN 0.540 nan 8.360 nan 0.000 0.491 129 K N 0.883 121.329 120.400 0.076 0.000 2.005 129 K HA -0.101 4.219 4.320 0.000 0.000 0.206 129 K C 1.787 178.415 176.600 0.046 0.000 1.044 129 K CA 0.822 57.139 56.287 0.051 0.000 0.942 129 K CB 0.169 32.694 32.500 0.042 0.000 0.727 129 K HN -0.166 nan 8.250 nan 0.000 0.439 130 E N 0.986 121.234 120.200 0.080 0.000 2.160 130 E HA -0.226 4.124 4.350 0.000 0.000 0.195 130 E C 2.005 178.492 176.600 -0.188 0.000 0.991 130 E CA 0.908 57.315 56.400 0.012 0.000 0.810 130 E CB -0.212 29.558 29.700 0.118 0.000 0.742 130 E HN 0.346 nan 8.360 nan 0.000 0.466 131 R N 0.276 120.772 120.500 -0.007 0.000 2.083 131 R HA -0.125 4.215 4.340 0.000 0.000 0.237 131 R C 2.329 178.555 176.300 -0.123 0.000 1.137 131 R CA 1.720 57.788 56.100 -0.053 0.000 0.951 131 R CB -0.491 29.936 30.300 0.212 0.000 0.851 131 R HN 0.224 nan 8.270 nan 0.000 0.434 132 G N -0.539 108.231 108.800 -0.050 0.000 2.484 132 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 132 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 132 G C 1.331 176.195 174.900 -0.059 0.000 1.130 132 G CA 0.498 45.571 45.100 -0.046 0.000 0.784 132 G HN 0.211 nan 8.290 nan 0.000 0.543 133 V N 1.271 121.143 119.914 -0.070 0.000 2.283 133 V HA -0.096 4.024 4.120 0.000 0.000 0.243 133 V C 2.762 178.818 176.094 -0.064 0.000 1.039 133 V CA 1.355 63.634 62.300 -0.035 0.000 1.016 133 V CB -0.418 31.420 31.823 0.025 0.000 0.650 133 V HN 0.374 nan 8.190 nan 0.000 0.449 134 I N -0.164 120.267 120.570 -0.233 0.000 2.127 134 I HA -0.302 3.868 4.170 0.000 0.000 0.241 134 I C 2.438 178.484 176.117 -0.119 0.000 1.075 134 I CA 1.736 62.874 61.300 -0.272 0.000 1.334 134 I CB -0.554 37.087 38.000 -0.598 0.000 1.040 134 I HN 0.242 nan 8.210 nan 0.000 0.405 135 L N 0.291 121.431 121.223 -0.138 0.000 2.137 135 L HA -0.286 4.054 4.340 0.000 0.000 0.213 135 L C 2.679 179.522 176.870 -0.044 0.000 1.085 135 L CA 1.385 56.176 54.840 -0.081 0.000 0.760 135 L CB -0.527 41.488 42.059 -0.075 0.000 0.893 135 L HN 0.386 nan 8.230 nan 0.000 0.434 136 Q N 0.610 120.390 119.800 -0.033 0.000 1.994 136 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 136 Q C 1.904 177.906 176.000 0.003 0.000 0.976 136 Q CA 1.679 57.474 55.803 -0.012 0.000 0.828 136 Q CB -0.206 28.529 28.738 -0.004 0.000 0.894 136 Q HN 0.410 nan 8.270 nan 0.000 0.432 137 E N 0.197 120.413 120.200 0.026 0.000 2.208 137 E HA -0.237 4.113 4.350 0.000 0.000 0.202 137 E C 2.039 178.657 176.600 0.030 0.000 1.014 137 E CA 1.366 57.800 56.400 0.057 0.000 0.819 137 E CB -0.324 29.462 29.700 0.142 0.000 0.735 137 E HN 0.372 nan 8.360 nan 0.000 0.469 138 L N 0.866 122.093 121.223 0.007 0.000 2.005 138 L HA -0.192 4.148 4.340 0.000 0.000 0.207 138 L C 2.448 179.304 176.870 -0.023 0.000 1.072 138 L CA 1.056 55.882 54.840 -0.022 0.000 0.744 138 L CB -0.512 41.525 42.059 -0.037 0.000 0.895 138 L HN 0.048 nan 8.230 nan 0.000 0.433 139 K N 0.530 120.919 120.400 -0.018 0.000 2.107 139 K HA -0.243 4.077 4.320 0.000 0.000 0.211 139 K C 1.821 178.412 176.600 -0.016 0.000 1.049 139 K CA 1.745 58.023 56.287 -0.016 0.000 0.927 139 K CB -0.429 32.065 32.500 -0.011 0.000 0.714 139 K HN 0.537 nan 8.250 nan 0.000 0.452 140 E N 0.385 120.579 120.200 -0.010 0.000 2.016 140 E HA -0.050 4.300 4.350 0.000 0.000 0.190 140 E C 2.156 178.744 176.600 -0.020 0.000 0.985 140 E CA 0.961 57.356 56.400 -0.009 0.000 0.802 140 E CB -0.220 29.482 29.700 0.003 0.000 0.762 140 E HN 0.221 nan 8.360 nan 0.000 0.448 141 M N 1.159 120.746 119.600 -0.021 0.000 2.337 141 M HA -0.181 4.299 4.480 0.000 0.000 0.261 141 M C 1.447 177.706 176.300 -0.067 0.000 1.067 141 M CA 1.047 56.323 55.300 -0.041 0.000 1.074 141 M CB -0.231 32.341 32.600 -0.047 0.000 1.395 141 M HN 0.001 nan 8.290 nan 0.000 0.431 142 D N 0.586 120.949 120.400 -0.062 0.000 2.269 142 D HA -0.079 4.561 4.640 0.000 0.000 0.208 142 D C 1.096 177.349 176.300 -0.079 0.000 0.963 142 D CA 0.818 54.772 54.000 -0.078 0.000 0.864 142 D CB 0.032 40.800 40.800 -0.054 0.000 0.936 142 D HN 0.222 nan 8.370 nan 0.000 0.505 143 N N 0.488 119.153 118.700 -0.058 0.000 2.313 143 N HA -0.030 4.710 4.740 0.000 0.000 0.207 143 N C -0.574 174.899 175.510 -0.062 0.000 1.141 143 N CA 0.198 53.218 53.050 -0.051 0.000 0.830 143 N CB 0.441 38.912 38.487 -0.028 0.000 1.008 143 N HN 0.137 nan 8.380 nan 0.000 0.481 144 D N 1.310 121.658 120.400 -0.087 0.000 2.479 144 D HA 0.128 4.768 4.640 0.000 0.000 0.247 144 D C 1.419 177.615 176.300 -0.173 0.000 1.119 144 D CA -0.372 53.572 54.000 -0.093 0.000 0.922 144 D CB 0.561 41.320 40.800 -0.068 0.000 1.014 144 D HN -0.207 nan 8.370 nan 0.000 0.510 145 M N 1.171 120.614 119.600 -0.262 0.000 2.103 145 M HA -0.195 4.285 4.480 0.000 0.000 0.255 145 M C 1.817 177.798 176.300 -0.531 0.000 1.074 145 M CA 1.539 56.512 55.300 -0.545 0.000 1.090 145 M CB -1.596 30.326 32.600 -1.129 0.000 1.325 145 M HN 0.272 nan 8.290 nan 0.000 0.403 146 T N 1.310 115.662 114.554 -0.337 0.000 2.684 146 T HA -0.141 4.209 4.350 0.000 0.000 0.267 146 T C 1.669 176.376 174.700 0.012 0.000 1.036 146 T CA 1.679 63.727 62.100 -0.086 0.000 1.148 146 T CB -0.329 68.567 68.868 0.048 0.000 0.863 146 T HN 0.339 nan 8.240 nan 0.000 0.436 147 N N 1.010 119.679 118.700 -0.052 0.000 2.062 147 N HA -0.052 4.688 4.740 0.000 0.000 0.191 147 N C 2.101 177.548 175.510 -0.104 0.000 1.042 147 N CA 0.854 53.879 53.050 -0.042 0.000 0.845 147 N CB -1.108 37.327 38.487 -0.087 0.000 1.024 147 N HN 0.183 nan 8.380 nan 0.000 0.424 148 V N 1.487 121.264 119.914 -0.229 0.000 2.313 148 V HA -0.280 3.840 4.120 0.000 0.000 0.253 148 V C 2.203 177.997 176.094 -0.500 0.000 1.070 148 V CA 2.122 64.159 62.300 -0.439 0.000 1.057 148 V CB -1.155 30.389 31.823 -0.466 0.000 0.653 148 V HN 0.402 nan 8.190 nan 0.000 0.450 149 T N -0.613 113.772 114.554 -0.282 0.000 2.857 149 T HA -0.077 4.273 4.350 0.000 0.000 0.266 149 T C 1.596 176.206 174.700 -0.150 0.000 1.048 149 T CA 1.465 63.451 62.100 -0.190 0.000 1.139 149 T CB -0.318 68.451 68.868 -0.164 0.000 0.874 149 T HN 0.422 nan 8.240 nan 0.000 0.455 150 F N 1.396 121.301 119.950 -0.075 0.000 2.293 150 F HA 0.048 4.575 4.527 0.000 0.000 0.297 150 F C 2.234 178.148 175.800 0.190 0.000 1.089 150 F CA 0.455 58.469 58.000 0.023 0.000 1.377 150 F CB -0.181 38.778 39.000 -0.070 0.000 1.051 150 F HN 0.036 nan 8.300 nan 0.000 0.511 151 D N -0.497 120.037 120.400 0.223 0.000 2.084 151 D HA -0.212 4.428 4.640 0.000 0.000 0.194 151 D C 2.275 178.771 176.300 0.326 0.000 0.990 151 D CA 1.509 55.621 54.000 0.185 0.000 0.826 151 D CB -0.761 40.059 40.800 0.032 0.000 0.971 151 D HN 0.326 nan 8.370 nan 0.000 0.453 152 Y N 0.170 120.522 120.300 0.087 0.000 2.207 152 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 152 Y C 2.416 178.353 175.900 0.062 0.000 1.156 152 Y CA -0.134 57.996 58.100 0.051 0.000 1.182 152 Y CB -0.108 38.356 38.460 0.007 0.000 0.979 152 Y HN -0.004 nan 8.280 nan 0.000 0.521 153 L N 0.221 121.588 121.223 0.238 0.000 1.971 153 L HA -0.283 4.057 4.340 0.000 0.000 0.215 153 L C 2.012 178.963 176.870 0.135 0.000 1.072 153 L CA 2.089 57.001 54.840 0.119 0.000 0.758 153 L CB -0.998 41.097 42.059 0.061 0.000 0.889 153 L HN 0.150 nan 8.230 nan 0.000 0.433 154 H N -0.526 118.681 119.070 0.227 0.000 2.352 154 H HA -0.060 4.496 4.556 0.000 0.000 0.299 154 H C 2.193 177.652 175.328 0.218 0.000 1.097 154 H CA 1.669 57.914 56.048 0.329 0.000 1.311 154 H CB -0.564 29.397 29.762 0.333 0.000 1.377 154 H HN 0.524 nan 8.280 nan 0.000 0.504 155 A N -0.686 122.310 122.820 0.295 0.000 1.958 155 A HA -0.267 4.053 4.320 0.000 0.000 0.221 155 A C 2.414 180.028 177.584 0.050 0.000 1.178 155 A CA 2.523 54.656 52.037 0.159 0.000 0.642 155 A CB -0.846 18.240 19.000 0.144 0.000 0.816 155 A HN 0.497 nan 8.150 nan 0.000 0.453 156 T N -2.343 112.209 114.554 -0.005 0.000 3.038 156 T HA 0.374 4.724 4.350 0.000 0.000 0.244 156 T C 1.988 176.547 174.700 -0.236 0.000 1.016 156 T CA 1.106 63.142 62.100 -0.108 0.000 1.098 156 T CB -0.300 68.497 68.868 -0.119 0.000 0.954 156 T HN 0.503 nan 8.240 nan 0.000 0.469 157 A N 0.325 122.954 122.820 -0.319 0.000 1.940 157 A HA 0.114 4.434 4.320 0.000 0.000 0.219 157 A C 1.306 178.346 177.584 -0.907 0.000 1.176 157 A CA 1.281 52.843 52.037 -0.792 0.000 0.631 157 A CB -0.672 17.866 19.000 -0.769 0.000 0.814 157 A HN 0.605 nan 8.150 nan 0.000 0.446 158 F N 0.449 120.304 119.950 -0.158 0.000 2.708 158 F HA 0.178 4.705 4.527 0.000 0.000 0.300 158 F C 0.675 176.443 175.800 -0.054 0.000 1.118 158 F CA -0.610 57.348 58.000 -0.071 0.000 1.307 158 F CB 0.001 39.014 39.000 0.023 0.000 0.986 158 F HN 0.325 nan 8.300 nan 0.000 0.522 159 Q N 0.043 119.856 119.800 0.022 0.000 2.342 159 Q HA 0.228 4.568 4.340 0.000 0.000 0.330 159 Q C 1.277 177.292 176.000 0.025 0.000 1.117 159 Q CA 0.848 56.656 55.803 0.008 0.000 1.010 159 Q CB 0.236 28.939 28.738 -0.059 0.000 1.204 159 Q HN 0.493 nan 8.270 nan 0.000 0.400 160 G N 1.159 109.975 108.800 0.025 0.000 2.205 160 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 160 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 160 G C 0.293 175.215 174.900 0.037 0.000 0.980 160 G CA 0.575 45.689 45.100 0.023 0.000 0.632 160 G HN 1.243 nan 8.290 nan 0.000 0.533 161 T N -3.606 110.983 114.554 0.059 0.000 2.841 161 T HA 0.823 5.173 4.350 0.000 0.000 0.276 161 T C 1.557 176.264 174.700 0.013 0.000 1.003 161 T CA 0.594 62.719 62.100 0.042 0.000 0.995 161 T CB 1.537 70.444 68.868 0.065 0.000 1.260 161 T HN 1.291 nan 8.240 nan 0.000 0.581 162 A N -0.244 122.557 122.820 -0.033 0.000 2.016 162 A HA 0.265 4.585 4.320 0.000 0.000 0.217 162 A C 2.250 179.777 177.584 -0.095 0.000 1.162 162 A CA 0.580 52.583 52.037 -0.057 0.000 0.662 162 A CB -1.039 17.912 19.000 -0.082 0.000 0.812 162 A HN 0.764 nan 8.150 nan 0.000 0.450 163 L N -0.703 120.420 121.223 -0.168 0.000 2.549 163 L HA -0.074 4.266 4.340 0.000 0.000 0.229 163 L C 2.328 179.186 176.870 -0.020 0.000 1.158 163 L CA 0.578 55.254 54.840 -0.273 0.000 0.842 163 L CB -0.158 41.450 42.059 -0.751 0.000 0.952 163 L HN 0.431 nan 8.230 nan 0.000 0.452 164 A N -0.364 122.504 122.820 0.080 0.000 2.302 164 A HA 0.128 4.448 4.320 0.000 0.000 0.219 164 A C 0.804 178.444 177.584 0.094 0.000 1.243 164 A CA -0.106 52.032 52.037 0.167 0.000 0.856 164 A CB -0.209 18.882 19.000 0.151 0.000 0.893 164 A HN 0.208 nan 8.150 nan 0.000 0.491 165 R N 0.283 120.801 120.500 0.029 0.000 2.668 165 R HA 0.444 4.784 4.340 0.000 0.000 0.279 165 R C 0.033 176.315 176.300 -0.029 0.000 0.976 165 R CA -0.060 56.043 56.100 0.006 0.000 0.978 165 R CB 1.130 31.425 30.300 -0.008 0.000 1.133 165 R HN 0.382 nan 8.270 nan 0.000 0.484 166 T N -2.109 112.425 114.554 -0.034 0.000 2.828 166 T HA 0.109 4.459 4.350 0.000 0.000 0.290 166 T C 1.423 176.057 174.700 -0.111 0.000 1.019 166 T CA -0.857 61.194 62.100 -0.082 0.000 1.031 166 T CB 1.031 69.849 68.868 -0.083 0.000 1.001 166 T HN 0.202 nan 8.240 nan 0.000 0.531 167 V N 1.380 121.200 119.914 -0.157 0.000 2.379 167 V HA -0.054 4.066 4.120 0.000 0.000 0.245 167 V C 2.607 178.536 176.094 -0.276 0.000 1.044 167 V CA 1.638 63.842 62.300 -0.161 0.000 1.036 167 V CB -0.977 30.756 31.823 -0.149 0.000 0.664 167 V HN 0.864 nan 8.190 nan 0.000 0.453 168 E N 0.619 120.538 120.200 -0.469 0.000 2.265 168 E HA 0.168 4.518 4.350 0.000 0.000 0.196 168 E C 1.199 177.669 176.600 -0.217 0.000 0.996 168 E CA 0.769 56.798 56.400 -0.619 0.000 0.832 168 E CB -0.548 28.807 29.700 -0.575 0.000 0.756 168 E HN 0.661 nan 8.360 nan 0.000 0.491 169 G N -0.447 108.273 108.800 -0.133 0.000 2.828 169 G HA2 -0.246 3.714 3.960 0.000 0.000 0.463 169 G HA3 -0.246 3.714 3.960 0.000 0.000 0.463 169 G C 0.015 174.892 174.900 -0.039 0.000 1.394 169 G CA -0.404 44.664 45.100 -0.053 0.000 0.862 169 G HN 0.119 nan 8.290 nan 0.000 0.540 170 T N 0.008 114.556 114.554 -0.010 0.000 2.813 170 T HA 0.454 4.804 4.350 0.000 0.000 0.297 170 T C 1.907 176.599 174.700 -0.013 0.000 1.036 170 T CA 0.572 62.670 62.100 -0.003 0.000 1.044 170 T CB 1.167 70.044 68.868 0.015 0.000 0.993 170 T HN 0.771 nan 8.240 nan 0.000 0.535 171 T N 1.335 115.879 114.554 -0.017 0.000 2.867 171 T HA -0.085 4.265 4.350 0.000 0.000 0.268 171 T C 1.966 176.633 174.700 -0.054 0.000 1.057 171 T CA 0.954 63.033 62.100 -0.035 0.000 1.136 171 T CB -0.076 68.776 68.868 -0.027 0.000 0.874 171 T HN 0.478 nan 8.240 nan 0.000 0.466 172 E N 1.469 121.656 120.200 -0.022 0.000 2.028 172 E HA -0.047 4.303 4.350 0.000 0.000 0.190 172 E C 2.207 178.798 176.600 -0.013 0.000 0.984 172 E CA 0.971 57.363 56.400 -0.013 0.000 0.800 172 E CB -0.495 29.261 29.700 0.093 0.000 0.758 172 E HN 0.407 nan 8.360 nan 0.000 0.448 173 N N 0.910 119.634 118.700 0.041 0.000 2.149 173 N HA -0.115 4.625 4.740 0.000 0.000 0.188 173 N C 1.991 177.547 175.510 0.076 0.000 1.019 173 N CA 0.830 53.923 53.050 0.071 0.000 0.857 173 N CB -0.293 38.232 38.487 0.064 0.000 0.997 173 N HN 0.171 nan 8.380 nan 0.000 0.426 174 I N 0.795 121.389 120.570 0.041 0.000 2.179 174 I HA -0.237 3.933 4.170 0.000 0.000 0.242 174 I C 1.839 177.991 176.117 0.057 0.000 1.088 174 I CA 1.140 62.488 61.300 0.081 0.000 1.357 174 I CB -0.132 37.837 38.000 -0.052 0.000 1.051 174 I HN 0.110 nan 8.210 nan 0.000 0.409 175 K N -0.350 119.968 120.400 -0.137 0.000 2.280 175 K HA -0.136 4.184 4.320 0.000 0.000 0.202 175 K C 1.335 177.706 176.600 -0.381 0.000 1.047 175 K CA 0.938 57.037 56.287 -0.314 0.000 0.942 175 K CB 0.006 32.176 32.500 -0.550 0.000 0.739 175 K HN 0.471 nan 8.250 nan 0.000 0.457 176 H N -1.013 118.095 119.070 0.063 0.000 3.170 176 H HA 0.189 4.745 4.556 0.000 0.000 0.264 176 H C 0.321 175.652 175.328 0.004 0.000 1.113 176 H CA -0.328 55.738 56.048 0.030 0.000 1.194 176 H CB 0.276 30.049 29.762 0.018 0.000 1.553 176 H HN -0.012 nan 8.280 nan 0.000 0.538 177 L N 2.092 123.373 121.223 0.096 0.000 2.529 177 L HA -0.026 4.314 4.340 0.000 0.000 0.287 177 L C 0.453 177.261 176.870 -0.103 0.000 1.241 177 L CA 0.896 55.726 54.840 -0.017 0.000 0.857 177 L CB 0.390 42.405 42.059 -0.074 0.000 1.113 177 L HN 0.050 nan 8.230 nan 0.000 0.504 178 T N 2.474 116.961 114.554 -0.111 0.000 2.918 178 T HA 0.205 4.555 4.350 0.000 0.000 0.286 178 T C 0.956 175.554 174.700 -0.170 0.000 1.026 178 T CA -0.654 61.374 62.100 -0.119 0.000 1.031 178 T CB 1.922 70.753 68.868 -0.063 0.000 1.046 178 T HN 0.589 nan 8.240 nan 0.000 0.479 179 R N 1.564 121.968 120.500 -0.160 0.000 2.140 179 R HA -0.223 4.117 4.340 0.000 0.000 0.250 179 R C 2.261 178.487 176.300 -0.122 0.000 1.150 179 R CA 2.139 58.144 56.100 -0.158 0.000 0.966 179 R CB -0.633 29.601 30.300 -0.111 0.000 0.869 179 R HN 0.742 nan 8.270 nan 0.000 0.445 180 A N 1.088 123.854 122.820 -0.090 0.000 1.908 180 A HA -0.230 4.090 4.320 0.000 0.000 0.218 180 A C 1.579 179.127 177.584 -0.060 0.000 1.181 180 A CA 2.117 54.115 52.037 -0.066 0.000 0.627 180 A CB -0.646 18.324 19.000 -0.050 0.000 0.818 180 A HN 0.536 nan 8.150 nan 0.000 0.445 181 D N 0.509 120.870 120.400 -0.065 0.000 2.092 181 D HA -0.158 4.482 4.640 0.000 0.000 0.193 181 D C 1.885 178.169 176.300 -0.026 0.000 0.994 181 D CA 1.465 55.442 54.000 -0.038 0.000 0.828 181 D CB -0.525 40.245 40.800 -0.050 0.000 0.963 181 D HN 0.470 nan 8.370 nan 0.000 0.450 182 L N 0.483 121.646 121.223 -0.100 0.000 2.079 182 L HA -0.150 4.190 4.340 0.000 0.000 0.210 182 L C 2.497 179.346 176.870 -0.035 0.000 1.081 182 L CA 1.121 55.908 54.840 -0.087 0.000 0.752 182 L CB -0.834 41.104 42.059 -0.200 0.000 0.896 182 L HN 0.016 nan 8.230 nan 0.000 0.433 183 A N 1.277 124.057 122.820 -0.067 0.000 1.841 183 A HA -0.261 4.059 4.320 0.000 0.000 0.216 183 A C 2.607 180.149 177.584 -0.070 0.000 1.199 183 A CA 2.599 54.594 52.037 -0.071 0.000 0.621 183 A CB -1.010 17.949 19.000 -0.069 0.000 0.835 183 A HN 0.528 nan 8.150 nan 0.000 0.445 184 S N -1.628 114.042 115.700 -0.050 0.000 2.382 184 S HA -0.261 4.209 4.470 0.000 0.000 0.228 184 S C 1.914 176.459 174.600 -0.093 0.000 1.027 184 S CA 1.617 59.777 58.200 -0.067 0.000 0.991 184 S CB -0.927 62.248 63.200 -0.041 0.000 0.823 184 S HN 0.632 nan 8.310 nan 0.000 0.469 185 Y N 2.877 123.112 120.300 -0.109 0.000 2.081 185 Y HA -0.193 4.357 4.550 0.000 0.000 0.280 185 Y C 2.016 177.791 175.900 -0.208 0.000 1.163 185 Y CA 1.702 59.771 58.100 -0.052 0.000 1.135 185 Y CB -0.610 37.819 38.460 -0.051 0.000 0.970 185 Y HN 0.261 nan 8.280 nan 0.000 0.498 186 I N 0.110 120.461 120.570 -0.365 0.000 2.163 186 I HA -0.346 3.825 4.170 0.000 0.000 0.243 186 I C 2.050 177.913 176.117 -0.425 0.000 1.085 186 I CA 1.761 62.660 61.300 -0.670 0.000 1.347 186 I CB -0.642 37.126 38.000 -0.386 0.000 1.044 186 I HN 0.294 nan 8.210 nan 0.000 0.408 187 D N 0.722 120.968 120.400 -0.258 0.000 2.097 187 D HA -0.137 4.503 4.640 0.000 0.000 0.195 187 D C 2.201 178.370 176.300 -0.219 0.000 0.989 187 D CA 1.967 55.862 54.000 -0.174 0.000 0.827 187 D CB -0.403 40.320 40.800 -0.127 0.000 0.966 187 D HN 0.363 nan 8.370 nan 0.000 0.456 188 T N 0.414 114.758 114.554 -0.349 0.000 2.777 188 T HA -0.098 4.252 4.350 0.000 0.000 0.266 188 T C 1.672 176.030 174.700 -0.571 0.000 1.040 188 T CA 1.038 62.848 62.100 -0.482 0.000 1.141 188 T CB -0.078 68.380 68.868 -0.684 0.000 0.868 188 T HN 0.306 nan 8.240 nan 0.000 0.444 189 H N -0.153 118.717 119.070 -0.333 0.000 2.379 189 H HA 0.257 4.813 4.556 0.000 0.000 0.308 189 H C 0.675 176.006 175.328 0.004 0.000 1.047 189 H CA -0.009 55.873 56.048 -0.278 0.000 1.371 189 H CB -0.400 29.027 29.762 -0.558 0.000 1.449 189 H HN 0.370 nan 8.280 nan 0.000 0.564 190 F N 2.959 122.851 119.950 -0.096 0.000 2.659 190 F HA 0.099 4.626 4.527 0.000 0.000 0.356 190 F C 0.318 176.116 175.800 -0.003 0.000 1.273 190 F CA -0.017 57.972 58.000 -0.018 0.000 1.243 190 F CB -0.323 38.688 39.000 0.019 0.000 1.683 190 F HN -0.193 nan 8.300 nan 0.000 0.679 191 K N 0.892 121.388 120.400 0.159 0.000 2.345 191 K HA 0.466 4.786 4.320 0.000 0.000 0.255 191 K C 0.702 177.351 176.600 0.083 0.000 0.934 191 K CA -0.481 55.864 56.287 0.097 0.000 0.801 191 K CB 2.012 34.536 32.500 0.039 0.000 1.137 191 K HN 0.355 nan 8.250 nan 0.000 0.424 192 A N 5.527 128.403 122.820 0.094 0.000 1.900 192 A HA -0.211 4.109 4.320 0.000 0.000 0.225 192 A C -0.451 177.155 177.584 0.036 0.000 1.414 192 A CA 2.130 54.211 52.037 0.072 0.000 0.702 192 A CB -1.657 17.392 19.000 0.082 0.000 0.845 192 A HN 0.682 nan 8.150 nan 0.000 0.478 193 P HA -0.131 nan 4.420 nan 0.000 0.228 193 P C 0.894 178.213 177.300 0.030 0.000 1.151 193 P CA 1.350 64.468 63.100 0.029 0.000 0.770 193 P CB -0.148 31.571 31.700 0.030 0.000 0.786 194 R N -1.913 118.606 120.500 0.032 0.000 2.365 194 R HA 0.341 4.681 4.340 0.000 0.000 0.223 194 R C 1.181 177.494 176.300 0.021 0.000 0.899 194 R CA -0.003 56.115 56.100 0.030 0.000 1.059 194 R CB 0.124 30.439 30.300 0.026 0.000 1.086 194 R HN 0.251 nan 8.270 nan 0.000 0.522 195 M N 0.328 119.935 119.600 0.011 0.000 2.654 195 M HA 0.401 4.881 4.480 0.000 0.000 0.310 195 M C -0.779 175.507 176.300 -0.024 0.000 1.211 195 M CA -0.898 54.394 55.300 -0.013 0.000 0.947 195 M CB 2.519 35.097 32.600 -0.035 0.000 1.647 195 M HN -0.285 nan 8.290 nan 0.000 0.481 196 V N 2.586 122.498 119.914 -0.003 0.000 2.567 196 V HA 0.297 4.417 4.120 0.000 0.000 0.298 196 V C -1.170 174.948 176.094 0.040 0.000 1.047 196 V CA -0.709 61.601 62.300 0.017 0.000 0.880 196 V CB 1.915 33.783 31.823 0.074 0.000 1.009 196 V HN 0.634 nan 8.190 nan 0.000 0.429 197 L N 5.369 126.550 121.223 -0.070 0.000 2.283 197 L HA 0.822 5.162 4.340 0.000 0.000 0.287 197 L C 0.348 177.264 176.870 0.077 0.000 1.073 197 L CA 0.470 55.279 54.840 -0.051 0.000 0.822 197 L CB 0.621 42.554 42.059 -0.211 0.000 1.186 197 L HN 0.799 nan 8.230 nan 0.000 0.436 198 A N 4.394 127.339 122.820 0.208 0.000 2.380 198 A HA 1.004 5.324 4.320 0.000 0.000 0.315 198 A C -0.920 176.776 177.584 0.186 0.000 1.101 198 A CA -0.030 52.102 52.037 0.159 0.000 0.771 198 A CB 1.566 20.608 19.000 0.070 0.000 1.287 198 A HN 1.072 nan 8.150 nan 0.000 0.436 199 A N -0.085 122.793 122.820 0.098 0.000 2.594 199 A HA 0.928 5.248 4.320 0.000 0.000 0.295 199 A C -0.620 176.986 177.584 0.036 0.000 1.071 199 A CA 0.056 52.148 52.037 0.091 0.000 0.685 199 A CB 1.353 20.406 19.000 0.089 0.000 1.285 199 A HN 2.563 nan 8.150 nan 0.000 0.405 200 A N 0.199 123.039 122.820 0.032 0.000 2.520 200 A HA 1.025 5.345 4.320 0.000 0.000 0.298 200 A C 0.215 177.805 177.584 0.009 0.000 1.051 200 A CA 0.324 52.362 52.037 0.001 0.000 0.690 200 A CB 1.129 20.115 19.000 -0.023 0.000 1.281 200 A HN 2.902 nan 8.150 nan 0.000 0.402 201 G N 0.022 108.822 108.800 -0.001 0.000 2.265 201 G HA2 0.466 4.426 3.960 0.000 0.000 0.246 201 G HA3 0.466 4.426 3.960 0.000 0.000 0.246 201 G C 0.273 175.173 174.900 0.001 0.000 1.299 201 G CA 0.017 45.117 45.100 0.000 0.000 1.117 201 G HN 1.898 nan 8.290 nan 0.000 0.485 202 G N 0.344 109.145 108.800 0.001 0.000 2.915 202 G HA2 0.566 4.526 3.960 0.000 0.000 0.298 202 G HA3 0.566 4.526 3.960 0.000 0.000 0.298 202 G C -0.220 174.684 174.900 0.008 0.000 0.837 202 G CA 0.103 45.205 45.100 0.002 0.000 1.752 202 G HN 0.732 nan 8.290 nan 0.000 0.526 203 I N 0.371 120.951 120.570 0.016 0.000 2.656 203 I HA 0.231 4.401 4.170 0.000 0.000 0.292 203 I C -0.060 176.080 176.117 0.039 0.000 1.144 203 I CA -0.890 60.426 61.300 0.026 0.000 1.038 203 I CB 2.542 40.563 38.000 0.034 0.000 1.244 203 I HN 0.284 nan 8.210 nan 0.000 0.420 204 S N 3.127 118.850 115.700 0.038 0.000 2.499 204 S HA 0.126 4.596 4.470 0.000 0.000 0.275 204 S C 0.990 175.637 174.600 0.078 0.000 1.257 204 S CA -0.015 58.214 58.200 0.050 0.000 1.050 204 S CB 0.357 63.573 63.200 0.027 0.000 0.937 204 S HN 0.688 nan 8.310 nan 0.000 0.490 205 H N 5.014 124.084 119.070 0.000 0.000 2.319 205 H HA -0.080 4.476 4.556 0.000 0.000 0.299 205 H C 1.973 177.306 175.328 0.008 0.000 1.092 205 H CA 2.599 58.647 56.048 0.001 0.000 1.302 205 H CB -0.041 29.717 29.762 -0.005 0.000 1.373 205 H HN 0.748 nan 8.280 nan 0.000 0.497 206 K N 0.538 120.886 120.400 -0.087 0.000 1.978 206 K HA -0.204 4.116 4.320 0.000 0.000 0.214 206 K C 2.097 178.638 176.600 -0.097 0.000 1.049 206 K CA 2.038 58.248 56.287 -0.129 0.000 0.939 206 K CB -0.184 32.291 32.500 -0.042 0.000 0.721 206 K HN 0.466 nan 8.250 nan 0.000 0.441 207 E N 0.463 120.641 120.200 -0.037 0.000 2.187 207 E HA -0.239 4.111 4.350 0.000 0.000 0.199 207 E C 1.990 178.582 176.600 -0.012 0.000 1.004 207 E CA 1.253 57.645 56.400 -0.014 0.000 0.813 207 E CB -0.162 29.540 29.700 0.004 0.000 0.736 207 E HN 0.269 nan 8.360 nan 0.000 0.468 208 L N 0.317 121.522 121.223 -0.030 0.000 2.044 208 L HA -0.085 4.255 4.340 0.000 0.000 0.205 208 L C 2.282 179.130 176.870 -0.037 0.000 1.075 208 L CA 1.308 56.141 54.840 -0.011 0.000 0.747 208 L CB -0.479 41.593 42.059 0.022 0.000 0.903 208 L HN 0.009 nan 8.230 nan 0.000 0.435 209 V N -0.345 119.481 119.914 -0.146 0.000 2.548 209 V HA -0.203 3.917 4.120 0.000 0.000 0.249 209 V C 2.070 178.141 176.094 -0.039 0.000 1.055 209 V CA 2.082 64.305 62.300 -0.128 0.000 1.065 209 V CB -0.530 31.134 31.823 -0.265 0.000 0.681 209 V HN 0.531 nan 8.190 nan 0.000 0.462 210 D N 0.825 121.206 120.400 -0.033 0.000 2.117 210 D HA -0.121 4.519 4.640 0.000 0.000 0.197 210 D C 2.229 178.557 176.300 0.046 0.000 0.987 210 D CA 1.704 55.704 54.000 -0.000 0.000 0.829 210 D CB -0.321 40.477 40.800 -0.004 0.000 0.961 210 D HN 0.567 nan 8.370 nan 0.000 0.460 211 A N 1.220 124.087 122.820 0.078 0.000 1.933 211 A HA -0.045 4.275 4.320 0.000 0.000 0.218 211 A C 2.335 180.077 177.584 0.263 0.000 1.175 211 A CA 2.097 54.239 52.037 0.175 0.000 0.628 211 A CB -0.593 18.494 19.000 0.145 0.000 0.814 211 A HN 0.239 nan 8.150 nan 0.000 0.444 212 A N 0.043 122.978 122.820 0.191 0.000 1.858 212 A HA -0.184 4.136 4.320 0.000 0.000 0.216 212 A C 2.227 179.955 177.584 0.241 0.000 1.190 212 A CA 1.560 53.751 52.037 0.256 0.000 0.617 212 A CB -0.531 18.535 19.000 0.109 0.000 0.827 212 A HN 0.550 nan 8.150 nan 0.000 0.443 213 R N -0.892 119.680 120.500 0.121 0.000 2.103 213 R HA -0.227 4.113 4.340 0.000 0.000 0.242 213 R C 2.550 178.878 176.300 0.046 0.000 1.142 213 R CA 1.862 58.006 56.100 0.072 0.000 0.960 213 R CB -0.366 29.948 30.300 0.024 0.000 0.858 213 R HN 0.785 nan 8.270 nan 0.000 0.439 214 Q N -0.287 119.521 119.800 0.013 0.000 2.020 214 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 214 Q C 1.355 177.189 176.000 -0.277 0.000 0.982 214 Q CA 1.893 57.592 55.803 -0.173 0.000 0.838 214 Q CB 0.125 28.671 28.738 -0.319 0.000 0.899 214 Q HN 0.545 nan 8.270 nan 0.000 0.423 215 H N -2.323 116.748 119.070 0.002 0.000 2.604 215 H HA 0.151 4.707 4.556 0.000 0.000 0.273 215 H C -0.176 175.035 175.328 -0.195 0.000 0.971 215 H CA 0.096 56.082 56.048 -0.104 0.000 1.249 215 H CB 0.265 29.931 29.762 -0.160 0.000 1.449 215 H HN 0.084 nan 8.280 nan 0.000 0.512 216 F N 2.794 122.830 119.950 0.144 0.000 2.669 216 F HA 0.187 4.714 4.527 0.000 0.000 0.353 216 F C 0.182 176.010 175.800 0.047 0.000 1.192 216 F CA -0.589 57.462 58.000 0.086 0.000 1.317 216 F CB 0.073 39.118 39.000 0.076 0.000 1.652 216 F HN -0.017 nan 8.300 nan 0.000 0.608 217 S N 0.095 115.855 115.700 0.100 0.000 2.474 217 S HA 0.886 5.356 4.470 0.000 0.000 0.321 217 S C -0.133 174.497 174.600 0.049 0.000 1.080 217 S CA -0.654 57.582 58.200 0.061 0.000 1.106 217 S CB 1.618 64.824 63.200 0.010 0.000 0.984 217 S HN 0.425 nan 8.310 nan 0.000 0.464 218 G N 1.452 110.285 108.800 0.055 0.000 2.690 218 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 218 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 218 G C -1.261 173.646 174.900 0.011 0.000 1.399 218 G CA -0.766 44.363 45.100 0.049 0.000 0.890 218 G HN 0.785 nan 8.290 nan 0.000 0.485 219 V N -0.078 119.833 119.914 -0.006 0.000 3.166 219 V HA 0.868 4.988 4.120 0.000 0.000 0.317 219 V C 0.093 176.106 176.094 -0.135 0.000 1.136 219 V CA -0.716 61.503 62.300 -0.136 0.000 1.035 219 V CB 1.989 33.650 31.823 -0.269 0.000 1.110 219 V HN 1.232 nan 8.190 nan 0.000 0.450 220 S N -0.454 115.065 115.700 -0.300 0.000 2.720 220 S HA 0.620 5.090 4.470 0.000 0.000 0.278 220 S C -0.528 173.916 174.600 -0.260 0.000 1.172 220 S CA -0.524 57.593 58.200 -0.139 0.000 1.019 220 S CB 0.915 64.087 63.200 -0.047 0.000 1.049 220 S HN 0.372 nan 8.310 nan 0.000 0.483 221 F N 2.123 122.097 119.950 0.041 0.000 2.298 221 F HA 0.205 4.732 4.527 0.000 0.000 0.282 221 F C 1.837 177.684 175.800 0.078 0.000 1.045 221 F CA 0.577 58.606 58.000 0.049 0.000 1.280 221 F CB -0.723 38.300 39.000 0.040 0.000 1.114 221 F HN 0.660 nan 8.300 nan 0.000 0.546 222 T N -1.317 113.425 114.554 0.313 0.000 2.899 222 T HA 0.136 4.486 4.350 0.000 0.000 0.284 222 T C 0.934 175.802 174.700 0.280 0.000 1.004 222 T CA -0.374 61.907 62.100 0.302 0.000 1.043 222 T CB 0.622 69.656 68.868 0.276 0.000 1.013 222 T HN 0.467 nan 8.240 nan 0.000 0.518 223 Y N 0.675 121.010 120.300 0.058 0.000 2.165 223 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 223 Y C 2.320 178.246 175.900 0.044 0.000 1.155 223 Y CA 0.662 58.788 58.100 0.044 0.000 1.164 223 Y CB -0.592 37.890 38.460 0.037 0.000 0.978 223 Y HN 0.366 nan 8.280 nan 0.000 0.513 224 K N 1.183 121.175 120.400 -0.680 0.000 2.077 224 K HA -0.257 4.063 4.320 0.000 0.000 0.213 224 K C 1.702 178.188 176.600 -0.191 0.000 1.051 224 K CA 2.269 58.231 56.287 -0.542 0.000 0.929 224 K CB -0.548 31.684 32.500 -0.447 0.000 0.715 224 K HN 0.654 nan 8.250 nan 0.000 0.451 225 E N 0.638 120.790 120.200 -0.079 0.000 2.085 225 E HA -0.183 4.167 4.350 0.000 0.000 0.194 225 E C 1.102 177.699 176.600 -0.004 0.000 0.994 225 E CA 1.387 57.778 56.400 -0.014 0.000 0.801 225 E CB -0.130 29.596 29.700 0.043 0.000 0.743 225 E HN 0.320 nan 8.360 nan 0.000 0.453 226 D N -0.030 120.374 120.400 0.007 0.000 2.338 226 D HA 0.098 4.738 4.640 0.000 0.000 0.239 226 D C -0.482 175.828 176.300 0.017 0.000 1.095 226 D CA 0.191 54.205 54.000 0.023 0.000 0.888 226 D CB 0.203 41.030 40.800 0.045 0.000 0.899 226 D HN 0.098 nan 8.370 nan 0.000 0.525 227 A N 0.295 123.108 122.820 -0.012 0.000 2.305 227 A HA 0.543 4.863 4.320 0.000 0.000 0.322 227 A C -0.411 177.180 177.584 0.013 0.000 1.187 227 A CA -0.675 51.358 52.037 -0.006 0.000 0.825 227 A CB 1.421 20.389 19.000 -0.054 0.000 1.164 227 A HN 0.080 nan 8.150 nan 0.000 0.498 228 V N 5.268 125.204 119.914 0.038 0.000 2.350 228 V HA 0.549 4.669 4.120 0.000 0.000 0.276 228 V C -1.954 174.187 176.094 0.078 0.000 1.028 228 V CA -1.779 60.560 62.300 0.064 0.000 0.860 228 V CB 1.121 32.989 31.823 0.074 0.000 0.990 228 V HN 0.930 nan 8.190 nan 0.000 0.453 229 P HA 0.323 nan 4.420 nan 0.000 0.272 229 P C -0.668 176.706 177.300 0.124 0.000 1.223 229 P CA -0.140 63.023 63.100 0.105 0.000 0.784 229 P CB 1.055 32.833 31.700 0.131 0.000 0.923 230 I N 2.365 122.988 120.570 0.089 0.000 2.321 230 I HA 0.219 4.389 4.170 0.000 0.000 0.291 230 I C 0.864 177.011 176.117 0.050 0.000 0.998 230 I CA -1.002 60.344 61.300 0.076 0.000 1.227 230 I CB 1.071 39.110 38.000 0.064 0.000 1.368 230 I HN 0.223 nan 8.210 nan 0.000 0.466 231 L N 7.972 129.203 121.223 0.014 0.000 2.467 231 L HA 0.241 4.581 4.340 0.000 0.000 0.270 231 L C -1.657 175.197 176.870 -0.027 0.000 1.205 231 L CA -1.362 53.447 54.840 -0.052 0.000 0.828 231 L CB 0.284 42.230 42.059 -0.190 0.000 1.101 231 L HN 0.423 nan 8.230 nan 0.000 0.479 232 P HA 0.097 nan 4.420 nan 0.000 0.275 232 P C -0.905 176.386 177.300 -0.014 0.000 1.227 232 P CA -0.534 62.561 63.100 -0.007 0.000 0.781 232 P CB 0.754 32.452 31.700 -0.004 0.000 0.906 233 R N 2.189 122.697 120.500 0.014 0.000 2.590 233 R HA 0.181 4.521 4.340 0.000 0.000 0.274 233 R C -0.760 175.562 176.300 0.037 0.000 1.061 233 R CA -0.117 56.001 56.100 0.029 0.000 1.081 233 R CB 0.072 30.406 30.300 0.057 0.000 0.984 233 R HN 0.510 nan 8.270 nan 0.000 0.448 234 C N 4.737 124.064 119.300 0.045 0.000 2.307 234 C HA 0.323 4.783 4.460 0.000 0.000 0.340 234 C C 0.440 175.579 174.990 0.248 0.000 1.275 234 C CA -0.574 58.500 59.018 0.094 0.000 1.811 234 C CB 0.400 28.112 27.740 -0.046 0.000 2.372 234 C HN 0.777 nan 8.230 nan 0.000 0.531 235 R N 3.381 124.016 120.500 0.224 0.000 2.248 235 R HA 0.253 4.593 4.340 0.000 0.000 0.328 235 R C -0.518 175.930 176.300 0.247 0.000 1.067 235 R CA -0.296 55.936 56.100 0.218 0.000 0.924 235 R CB 0.284 30.658 30.300 0.123 0.000 1.013 235 R HN 0.737 nan 8.270 nan 0.000 0.454 236 F N 3.196 123.214 119.950 0.113 0.000 2.459 236 F HA 0.164 4.691 4.527 0.000 0.000 0.346 236 F C -0.501 175.258 175.800 -0.069 0.000 1.128 236 F CA 0.760 58.712 58.000 -0.079 0.000 1.268 236 F CB 1.165 40.111 39.000 -0.091 0.000 1.161 236 F HN 0.382 nan 8.300 nan 0.000 0.583 237 T N 4.486 118.570 114.554 -0.783 0.000 2.949 237 T HA 0.339 4.689 4.350 0.000 0.000 0.300 237 T C -0.107 174.342 174.700 -0.417 0.000 0.988 237 T CA -0.428 61.453 62.100 -0.366 0.000 0.993 237 T CB 1.177 69.891 68.868 -0.257 0.000 0.984 237 T HN 0.939 nan 8.240 nan 0.000 0.442 238 G N 2.999 111.797 108.800 -0.002 0.000 2.363 238 G HA2 0.436 4.396 3.960 0.000 0.000 0.285 238 G HA3 0.436 4.396 3.960 0.000 0.000 0.285 238 G C 0.218 175.029 174.900 -0.148 0.000 1.084 238 G CA -0.064 45.100 45.100 0.105 0.000 1.216 238 G HN 0.851 nan 8.290 nan 0.000 0.429 239 S N 1.207 116.793 115.700 -0.191 0.000 2.752 239 S HA 0.818 5.288 4.470 0.000 0.000 0.284 239 S C -0.912 173.604 174.600 -0.139 0.000 1.189 239 S CA -0.975 57.038 58.200 -0.312 0.000 0.835 239 S CB 2.218 65.263 63.200 -0.259 0.000 1.192 239 S HN 0.882 nan 8.310 nan 0.000 0.506 240 E N -0.338 119.778 120.200 -0.140 0.000 2.366 240 E HA 0.719 5.069 4.350 0.000 0.000 0.278 240 E C -1.573 174.993 176.600 -0.056 0.000 0.923 240 E CA -1.073 55.321 56.400 -0.010 0.000 0.761 240 E CB 1.956 31.742 29.700 0.144 0.000 1.231 240 E HN 0.791 nan 8.360 nan 0.000 0.443 241 I N 1.650 122.191 120.570 -0.047 0.000 2.478 241 I HA 0.454 4.624 4.170 0.000 0.000 0.287 241 I C -1.352 174.734 176.117 -0.052 0.000 1.042 241 I CA -0.848 60.395 61.300 -0.095 0.000 1.067 241 I CB 1.111 39.001 38.000 -0.185 0.000 1.233 241 I HN 0.563 nan 8.210 nan 0.000 0.431 242 R N 6.729 127.204 120.500 -0.042 0.000 2.272 242 R HA 0.573 4.913 4.340 0.000 0.000 0.323 242 R C -0.603 175.698 176.300 0.001 0.000 1.002 242 R CA -0.636 55.465 56.100 0.001 0.000 0.900 242 R CB 1.719 32.029 30.300 0.016 0.000 1.151 242 R HN 0.668 nan 8.270 nan 0.000 0.507 243 A N 4.118 126.967 122.820 0.048 0.000 2.366 243 A HA 0.245 4.565 4.320 0.000 0.000 0.322 243 A C 0.022 177.658 177.584 0.087 0.000 1.397 243 A CA -0.505 51.582 52.037 0.083 0.000 0.984 243 A CB 0.161 19.313 19.000 0.254 0.000 1.149 243 A HN 0.696 nan 8.150 nan 0.000 0.540 244 R N 2.094 122.627 120.500 0.056 0.000 2.312 244 R HA 0.447 4.787 4.340 0.000 0.000 0.311 244 R C -1.640 174.689 176.300 0.048 0.000 1.004 244 R CA -0.322 55.809 56.100 0.052 0.000 0.902 244 R CB 0.870 31.194 30.300 0.039 0.000 1.073 244 R HN 0.562 nan 8.270 nan 0.000 0.457 245 D N 3.029 123.460 120.400 0.051 0.000 2.328 245 D HA 0.108 4.748 4.640 0.000 0.000 0.243 245 D C -0.607 175.719 176.300 0.043 0.000 1.324 245 D CA -0.434 53.592 54.000 0.043 0.000 0.966 245 D CB 1.147 41.973 40.800 0.044 0.000 1.324 245 D HN 0.509 nan 8.370 nan 0.000 0.549 246 D N 1.908 122.330 120.400 0.037 0.000 2.403 246 D HA -0.033 4.607 4.640 0.000 0.000 0.227 246 D C 1.486 177.806 176.300 0.034 0.000 0.995 246 D CA 0.440 54.462 54.000 0.036 0.000 0.928 246 D CB 0.334 41.152 40.800 0.030 0.000 0.887 246 D HN 0.487 nan 8.370 nan 0.000 0.529 247 A N -0.244 122.596 122.820 0.033 0.000 2.147 247 A HA 0.134 4.454 4.320 0.000 0.000 0.211 247 A C 1.069 178.672 177.584 0.032 0.000 1.160 247 A CA -0.105 51.950 52.037 0.029 0.000 0.781 247 A CB 0.087 19.101 19.000 0.024 0.000 0.842 247 A HN 0.145 nan 8.150 nan 0.000 0.475 248 L N 0.921 122.168 121.223 0.040 0.000 2.371 248 L HA 0.195 4.535 4.340 0.000 0.000 0.272 248 L C -0.934 175.965 176.870 0.048 0.000 1.124 248 L CA -1.809 53.058 54.840 0.045 0.000 0.816 248 L CB 0.475 42.569 42.059 0.057 0.000 1.129 248 L HN 0.126 nan 8.230 nan 0.000 0.448 249 P HA -0.155 nan 4.420 nan 0.000 0.213 249 P C 0.469 177.794 177.300 0.041 0.000 1.170 249 P CA 1.491 64.609 63.100 0.031 0.000 0.902 249 P CB 0.015 31.720 31.700 0.008 0.000 0.789 250 V N -3.848 116.089 119.914 0.039 0.000 3.284 250 V HA 0.891 5.011 4.120 0.000 0.000 0.309 250 V C -0.450 175.703 176.094 0.098 0.000 1.190 250 V CA -0.993 61.336 62.300 0.049 0.000 1.038 250 V CB 0.914 32.706 31.823 -0.051 0.000 1.198 250 V HN 0.262 nan 8.190 nan 0.000 0.465 251 A N -0.341 122.527 122.820 0.079 0.000 2.435 251 A HA 0.801 5.121 4.320 0.000 0.000 0.304 251 A C -0.793 176.791 177.584 -0.001 0.000 1.064 251 A CA -0.701 51.400 52.037 0.107 0.000 0.727 251 A CB 1.195 20.252 19.000 0.096 0.000 1.284 251 A HN 1.032 nan 8.150 nan 0.000 0.415 252 H N 0.162 119.222 119.070 -0.015 0.000 2.492 252 H HA 0.658 5.214 4.556 0.000 0.000 0.345 252 H C -1.287 173.901 175.328 -0.233 0.000 1.136 252 H CA -0.512 55.480 56.048 -0.093 0.000 1.202 252 H CB 2.093 31.898 29.762 0.071 0.000 1.524 252 H HN 0.385 nan 8.280 nan 0.000 0.506 253 V N 1.547 121.191 119.914 -0.449 0.000 2.733 253 V HA 0.537 4.657 4.120 0.000 0.000 0.306 253 V C -0.761 175.058 176.094 -0.458 0.000 1.084 253 V CA -0.739 61.221 62.300 -0.567 0.000 0.905 253 V CB 1.764 32.944 31.823 -1.072 0.000 1.010 253 V HN 0.933 nan 8.190 nan 0.000 0.424 254 A N 4.587 127.267 122.820 -0.233 0.000 2.393 254 A HA 0.975 5.295 4.320 0.000 0.000 0.306 254 A C -1.651 175.810 177.584 -0.205 0.000 1.050 254 A CA -0.510 51.432 52.037 -0.158 0.000 0.724 254 A CB 1.769 20.636 19.000 -0.221 0.000 1.248 254 A HN 0.951 nan 8.150 nan 0.000 0.424 255 L N 1.690 122.678 121.223 -0.392 0.000 2.401 255 L HA 0.969 5.309 4.340 0.000 0.000 0.266 255 L C -0.261 176.460 176.870 -0.249 0.000 0.991 255 L CA 0.223 54.830 54.840 -0.388 0.000 0.818 255 L CB 1.972 43.599 42.059 -0.721 0.000 1.321 255 L HN 1.486 nan 8.230 nan 0.000 0.413 256 A N 3.038 125.913 122.820 0.093 0.000 2.599 256 A HA 0.833 5.153 4.320 0.000 0.000 0.290 256 A C -1.577 176.219 177.584 0.352 0.000 1.101 256 A CA -0.077 52.130 52.037 0.285 0.000 0.674 256 A CB 1.502 20.704 19.000 0.336 0.000 1.277 256 A HN 1.366 nan 8.150 nan 0.000 0.419 257 V N -1.737 118.320 119.914 0.238 0.000 2.960 257 V HA 0.736 4.856 4.120 0.000 0.000 0.315 257 V C -0.000 175.947 176.094 -0.246 0.000 1.087 257 V CA -0.797 61.444 62.300 -0.098 0.000 0.982 257 V CB 1.555 33.265 31.823 -0.189 0.000 1.039 257 V HN 1.035 nan 8.190 nan 0.000 0.437 258 E N 1.234 120.894 120.200 -0.900 0.000 2.415 258 E HA 0.401 4.751 4.350 0.000 0.000 0.263 258 E C 0.364 176.932 176.600 -0.053 0.000 0.995 258 E CA 0.427 56.549 56.400 -0.463 0.000 0.915 258 E CB 0.756 30.081 29.700 -0.626 0.000 0.951 258 E HN 1.112 nan 8.360 nan 0.000 0.449 259 G N 4.284 113.155 108.800 0.118 0.000 2.462 259 G HA2 0.255 4.215 3.960 0.000 0.000 0.319 259 G HA3 0.255 4.215 3.960 0.000 0.000 0.319 259 G C -1.771 173.213 174.900 0.139 0.000 1.171 259 G CA -1.005 44.148 45.100 0.088 0.000 0.920 259 G HN 0.447 nan 8.290 nan 0.000 0.499 260 P HA 0.118 nan 4.420 nan 0.000 0.210 260 P C 0.762 178.131 177.300 0.115 0.000 1.192 260 P CA 1.611 64.818 63.100 0.177 0.000 0.913 260 P CB 0.273 32.071 31.700 0.163 0.000 0.774 261 G N -2.335 106.484 108.800 0.033 0.000 2.307 261 G HA2 0.034 3.994 3.960 0.000 0.000 0.348 261 G HA3 0.034 3.994 3.960 0.000 0.000 0.348 261 G C -0.226 174.720 174.900 0.077 0.000 1.603 261 G CA -0.404 44.706 45.100 0.017 0.000 0.961 261 G HN -0.002 nan 8.290 nan 0.000 0.686 262 W N 0.909 122.305 121.300 0.160 0.000 2.272 262 W HA -0.229 4.431 4.660 0.000 0.000 0.344 262 W C 2.936 179.709 176.519 0.425 0.000 1.390 262 W CA 3.319 60.780 57.345 0.193 0.000 1.331 262 W CB -0.646 28.759 29.460 -0.093 0.000 1.103 262 W HN 1.088 nan 8.180 nan 0.000 0.470 263 A N -0.424 122.726 122.820 0.550 0.000 1.927 263 A HA -0.235 4.085 4.320 0.000 0.000 0.220 263 A C 1.113 178.886 177.584 0.315 0.000 1.185 263 A CA 1.734 54.026 52.037 0.425 0.000 0.639 263 A CB -0.983 18.188 19.000 0.283 0.000 0.820 263 A HN 0.240 nan 8.150 nan 0.000 0.451 264 D N -0.419 120.136 120.400 0.258 0.000 2.412 264 D HA 0.134 4.774 4.640 0.000 0.000 0.257 264 D C -1.628 174.776 176.300 0.172 0.000 1.217 264 D CA -1.450 52.661 54.000 0.184 0.000 0.897 264 D CB 0.989 41.883 40.800 0.155 0.000 1.132 264 D HN 0.049 nan 8.370 nan 0.000 0.493 265 P HA -0.112 nan 4.420 nan 0.000 0.219 265 P C 0.723 178.085 177.300 0.103 0.000 1.146 265 P CA 0.683 63.861 63.100 0.130 0.000 0.808 265 P CB 0.343 32.102 31.700 0.098 0.000 0.779 266 D N -1.065 119.376 120.400 0.069 0.000 2.182 266 D HA -0.165 4.475 4.640 0.000 0.000 0.201 266 D C 1.663 177.929 176.300 -0.056 0.000 0.986 266 D CA 0.806 54.806 54.000 0.001 0.000 0.847 266 D CB -0.788 39.996 40.800 -0.027 0.000 0.942 266 D HN 0.190 nan 8.370 nan 0.000 0.467 267 N N 0.589 119.274 118.700 -0.026 0.000 2.132 267 N HA -0.146 4.595 4.740 0.000 0.000 0.191 267 N C 2.029 177.592 175.510 0.088 0.000 1.015 267 N CA 0.729 53.761 53.050 -0.030 0.000 0.864 267 N CB -0.230 38.322 38.487 0.109 0.000 1.006 267 N HN 0.129 nan 8.380 nan 0.000 0.430 268 V N 1.133 121.126 119.914 0.131 0.000 2.255 268 V HA -0.213 3.907 4.120 0.000 0.000 0.247 268 V C 2.546 178.696 176.094 0.095 0.000 1.051 268 V CA 1.453 63.825 62.300 0.120 0.000 1.018 268 V CB -0.686 31.207 31.823 0.118 0.000 0.641 268 V HN 0.071 nan 8.190 nan 0.000 0.445 269 V N -0.258 119.685 119.914 0.049 0.000 2.332 269 V HA -0.270 3.850 4.120 0.000 0.000 0.248 269 V C 2.334 178.435 176.094 0.011 0.000 1.055 269 V CA 1.963 64.279 62.300 0.027 0.000 1.038 269 V CB -0.626 31.199 31.823 0.004 0.000 0.651 269 V HN 0.448 nan 8.190 nan 0.000 0.450 270 L N -0.797 120.391 121.223 -0.057 0.000 2.042 270 L HA -0.229 4.111 4.340 0.000 0.000 0.210 270 L C 2.524 179.414 176.870 0.032 0.000 1.076 270 L CA 1.948 56.781 54.840 -0.012 0.000 0.749 270 L CB -0.764 41.228 42.059 -0.110 0.000 0.893 270 L HN 0.434 nan 8.230 nan 0.000 0.432 271 H N -1.446 117.659 119.070 0.058 0.000 2.357 271 H HA -0.126 4.431 4.556 0.000 0.000 0.301 271 H C 2.280 177.635 175.328 0.045 0.000 1.082 271 H CA 1.324 57.386 56.048 0.023 0.000 1.342 271 H CB -0.033 29.696 29.762 -0.055 0.000 1.389 271 H HN 0.011 nan 8.280 nan 0.000 0.511 272 V N 0.774 120.779 119.914 0.152 0.000 2.392 272 V HA -0.293 3.827 4.120 0.000 0.000 0.249 272 V C 2.497 178.667 176.094 0.128 0.000 1.059 272 V CA 1.650 64.021 62.300 0.118 0.000 1.051 272 V CB -0.898 30.977 31.823 0.086 0.000 0.658 272 V HN 0.583 nan 8.190 nan 0.000 0.455 273 A N 0.073 122.973 122.820 0.133 0.000 1.854 273 A HA -0.222 4.098 4.320 0.000 0.000 0.214 273 A C 2.054 179.752 177.584 0.190 0.000 1.192 273 A CA 1.907 54.040 52.037 0.159 0.000 0.611 273 A CB -0.837 18.269 19.000 0.178 0.000 0.832 273 A HN 0.620 nan 8.150 nan 0.000 0.442 274 N N -0.079 118.727 118.700 0.176 0.000 2.430 274 N HA -0.076 4.664 4.740 0.000 0.000 0.186 274 N C 1.626 177.248 175.510 0.187 0.000 1.032 274 N CA 0.611 53.743 53.050 0.137 0.000 0.893 274 N CB -0.125 38.369 38.487 0.011 0.000 0.957 274 N HN 0.534 nan 8.380 nan 0.000 0.442 275 A N 0.585 123.523 122.820 0.197 0.000 2.016 275 A HA 0.008 4.328 4.320 0.000 0.000 0.217 275 A C 1.969 179.677 177.584 0.206 0.000 1.162 275 A CA 0.490 52.679 52.037 0.254 0.000 0.662 275 A CB -0.145 18.998 19.000 0.238 0.000 0.812 275 A HN 0.169 nan 8.150 nan 0.000 0.450 276 I N -0.374 120.294 120.570 0.163 0.000 2.162 276 I HA -0.182 3.988 4.170 0.000 0.000 0.238 276 I C 2.145 178.340 176.117 0.131 0.000 1.076 276 I CA 1.255 62.630 61.300 0.125 0.000 1.353 276 I CB -0.426 37.642 38.000 0.112 0.000 1.063 276 I HN 0.201 nan 8.210 nan 0.000 0.408 277 I N 0.727 121.394 120.570 0.161 0.000 2.567 277 I HA -0.126 4.044 4.170 0.000 0.000 0.257 277 I C 1.774 178.067 176.117 0.292 0.000 1.184 277 I CA 0.799 62.203 61.300 0.174 0.000 1.451 277 I CB -1.125 36.970 38.000 0.159 0.000 1.089 277 I HN 0.505 nan 8.210 nan 0.000 0.441 278 G N 2.066 111.015 108.800 0.249 0.000 2.602 278 G HA2 -0.318 3.642 3.960 0.000 0.000 0.306 278 G HA3 -0.318 3.642 3.960 0.000 0.000 0.306 278 G C 0.179 175.217 174.900 0.230 0.000 1.301 278 G CA 0.654 45.889 45.100 0.225 0.000 0.974 278 G HN 0.629 nan 8.290 nan 0.000 0.547 279 R N -1.836 118.635 120.500 -0.048 0.000 2.734 279 R HA 0.723 5.063 4.340 0.000 0.000 0.271 279 R C -1.263 174.540 176.300 -0.828 0.000 1.021 279 R CA -1.024 54.743 56.100 -0.555 0.000 0.893 279 R CB 1.627 31.856 30.300 -0.118 0.000 1.244 279 R HN 1.301 nan 8.270 nan 0.000 0.464 280 Y N 0.484 119.887 120.300 -1.494 0.000 2.644 280 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 280 Y C -2.047 173.128 175.900 -1.209 0.000 1.119 280 Y CA -0.589 56.603 58.100 -1.515 0.000 1.060 280 Y CB 2.606 40.446 38.460 -1.032 0.000 1.294 280 Y HN 1.014 nan 8.280 nan 0.000 0.472 281 D N 1.051 119.849 120.400 -2.670 0.000 2.745 281 D HA 0.255 4.895 4.640 0.000 0.000 0.221 281 D C -0.415 175.174 176.300 -1.184 0.000 1.237 281 D CA -0.600 52.606 54.000 -1.325 0.000 0.781 281 D CB 1.304 41.871 40.800 -0.388 0.000 1.575 281 D HN 0.520 nan 8.370 nan 0.000 0.482 282 R N 0.921 121.121 120.500 -0.500 0.000 2.438 282 R HA -0.057 4.283 4.340 0.000 0.000 0.227 282 R C 0.902 177.189 176.300 -0.022 0.000 1.153 282 R CA 1.627 57.644 56.100 -0.138 0.000 1.059 282 R CB -0.804 29.514 30.300 0.030 0.000 0.831 282 R HN 0.646 nan 8.270 nan 0.000 0.487 283 T N -3.904 110.667 114.554 0.027 0.000 3.182 283 T HA 0.202 4.552 4.350 0.000 0.000 0.277 283 T C -0.035 174.767 174.700 0.169 0.000 1.013 283 T CA -0.558 61.600 62.100 0.097 0.000 0.900 283 T CB -0.164 68.741 68.868 0.062 0.000 1.098 283 T HN -0.184 nan 8.240 nan 0.000 0.543 284 F N 2.695 122.550 119.950 -0.160 0.000 2.439 284 F HA 0.563 5.090 4.527 0.000 0.000 0.356 284 F C 1.786 177.588 175.800 0.005 0.000 1.161 284 F CA -1.291 56.657 58.000 -0.087 0.000 1.151 284 F CB 0.428 39.363 39.000 -0.108 0.000 1.222 284 F HN 0.254 nan 8.300 nan 0.000 0.558 285 G N 2.849 111.709 108.800 0.099 0.000 2.547 285 G HA2 -0.332 3.628 3.960 0.000 0.000 0.221 285 G HA3 -0.332 3.628 3.960 0.000 0.000 0.221 285 G C 1.938 176.910 174.900 0.119 0.000 1.140 285 G CA 0.994 46.143 45.100 0.083 0.000 0.760 285 G HN 0.846 nan 8.290 nan 0.000 0.583 286 G N 0.786 109.672 108.800 0.143 0.000 2.606 286 G HA2 0.144 4.104 3.960 0.000 0.000 0.221 286 G HA3 0.144 4.104 3.960 0.000 0.000 0.221 286 G C 1.431 176.424 174.900 0.154 0.000 1.152 286 G CA 1.756 46.950 45.100 0.156 0.000 0.765 286 G HN 1.755 nan 8.290 nan 0.000 0.595 287 G N -0.016 108.882 108.800 0.164 0.000 2.601 287 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 287 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 287 G C 0.942 175.809 174.900 -0.054 0.000 1.294 287 G CA 1.251 46.392 45.100 0.069 0.000 0.912 287 G HN 1.167 nan 8.290 nan 0.000 0.574 288 K N -0.592 119.682 120.400 -0.211 0.000 2.374 288 K HA -0.216 4.104 4.320 0.000 0.000 0.202 288 K C 1.478 177.852 176.600 -0.377 0.000 1.044 288 K CA 2.291 58.370 56.287 -0.347 0.000 0.933 288 K CB -0.260 31.968 32.500 -0.453 0.000 0.745 288 K HN 0.662 nan 8.250 nan 0.000 0.474 289 H N 0.484 119.549 119.070 -0.009 0.000 2.539 289 H HA 0.217 4.773 4.556 0.000 0.000 0.269 289 H C 0.527 175.859 175.328 0.006 0.000 0.980 289 H CA -0.253 55.792 56.048 -0.005 0.000 1.152 289 H CB -0.065 29.698 29.762 0.001 0.000 1.407 289 H HN 0.090 nan 8.280 nan 0.000 0.564 290 L N 1.218 122.491 121.223 0.084 0.000 2.573 290 L HA -0.125 4.215 4.340 0.000 0.000 0.290 290 L C 1.504 178.406 176.870 0.052 0.000 1.247 290 L CA -0.022 54.870 54.840 0.085 0.000 0.876 290 L CB 0.528 42.644 42.059 0.095 0.000 1.123 290 L HN 0.117 nan 8.230 nan 0.000 0.505 291 S N 0.519 116.249 115.700 0.049 0.000 2.402 291 S HA -0.121 4.349 4.470 0.000 0.000 0.229 291 S C 0.990 175.606 174.600 0.027 0.000 1.021 291 S CA 0.741 58.960 58.200 0.031 0.000 0.974 291 S CB -0.021 63.191 63.200 0.019 0.000 0.800 291 S HN 0.708 nan 8.310 nan 0.000 0.484 292 S N 1.393 117.118 115.700 0.043 0.000 2.443 292 S HA 0.172 4.642 4.470 0.000 0.000 0.284 292 S C 1.130 175.742 174.600 0.019 0.000 1.206 292 S CA -0.559 57.677 58.200 0.060 0.000 1.074 292 S CB 0.261 63.547 63.200 0.144 0.000 0.963 292 S HN 0.291 nan 8.310 nan 0.000 0.501 293 R N 3.000 123.492 120.500 -0.013 0.000 2.113 293 R HA -0.179 4.161 4.340 0.000 0.000 0.244 293 R C 2.075 178.313 176.300 -0.105 0.000 1.142 293 R CA 1.884 57.949 56.100 -0.057 0.000 0.953 293 R CB -0.587 29.676 30.300 -0.061 0.000 0.860 293 R HN 0.643 nan 8.270 nan 0.000 0.438 294 L N 0.747 121.886 121.223 -0.141 0.000 2.012 294 L HA -0.184 4.156 4.340 0.000 0.000 0.210 294 L C 2.296 179.067 176.870 -0.164 0.000 1.073 294 L CA 2.155 56.820 54.840 -0.292 0.000 0.748 294 L CB -0.832 40.855 42.059 -0.620 0.000 0.891 294 L HN 0.222 nan 8.230 nan 0.000 0.431 295 A N -0.453 122.415 122.820 0.079 0.000 1.859 295 A HA -0.214 4.106 4.320 0.000 0.000 0.217 295 A C 2.478 179.869 177.584 -0.322 0.000 1.198 295 A CA 2.482 54.503 52.037 -0.027 0.000 0.629 295 A CB -1.433 17.592 19.000 0.042 0.000 0.830 295 A HN 0.612 nan 8.150 nan 0.000 0.446 296 A N -0.488 122.220 122.820 -0.187 0.000 1.883 296 A HA -0.116 4.204 4.320 0.000 0.000 0.217 296 A C 2.235 179.673 177.584 -0.244 0.000 1.186 296 A CA 1.695 53.611 52.037 -0.202 0.000 0.624 296 A CB -0.702 18.223 19.000 -0.125 0.000 0.822 296 A HN 0.499 nan 8.150 nan 0.000 0.444 297 L N -0.943 120.162 121.223 -0.195 0.000 2.017 297 L HA -0.218 4.122 4.340 0.000 0.000 0.208 297 L C 3.157 179.917 176.870 -0.183 0.000 1.073 297 L CA 1.095 55.852 54.840 -0.139 0.000 0.745 297 L CB -0.632 41.381 42.059 -0.076 0.000 0.894 297 L HN 0.464 nan 8.230 nan 0.000 0.432 298 A N -0.280 122.377 122.820 -0.271 0.000 1.892 298 A HA -0.193 4.127 4.320 0.000 0.000 0.218 298 A C 2.323 179.692 177.584 -0.359 0.000 1.188 298 A CA 2.147 53.991 52.037 -0.322 0.000 0.631 298 A CB -0.923 17.828 19.000 -0.415 0.000 0.822 298 A HN 0.219 nan 8.150 nan 0.000 0.447 299 V N -0.232 119.401 119.914 -0.469 0.000 2.307 299 V HA -0.253 3.867 4.120 0.000 0.000 0.245 299 V C 2.533 178.461 176.094 -0.278 0.000 1.045 299 V CA 2.251 64.340 62.300 -0.352 0.000 1.024 299 V CB -0.713 30.916 31.823 -0.323 0.000 0.651 299 V HN 0.714 nan 8.190 nan 0.000 0.449 300 E N -0.538 119.446 120.200 -0.359 0.000 2.051 300 E HA -0.222 4.128 4.350 0.000 0.000 0.192 300 E C 1.776 178.070 176.600 -0.511 0.000 0.991 300 E CA 1.346 57.458 56.400 -0.480 0.000 0.799 300 E CB -0.025 29.263 29.700 -0.687 0.000 0.748 300 E HN 0.704 nan 8.360 nan 0.000 0.449 301 H N -0.183 118.799 119.070 -0.146 0.000 2.520 301 H HA 0.150 4.706 4.556 0.000 0.000 0.284 301 H C -0.125 175.121 175.328 -0.136 0.000 1.037 301 H CA 0.142 56.110 56.048 -0.132 0.000 1.168 301 H CB 0.544 30.225 29.762 -0.136 0.000 1.497 301 H HN -0.030 nan 8.280 nan 0.000 0.547 302 K N 0.798 121.150 120.400 -0.080 0.000 3.451 302 K HA -0.167 4.153 4.320 0.000 0.000 0.273 302 K C 0.803 177.340 176.600 -0.105 0.000 0.944 302 K CA 0.059 56.290 56.287 -0.095 0.000 0.734 302 K CB -1.990 30.465 32.500 -0.075 0.000 1.437 302 K HN 0.387 nan 8.250 nan 0.000 0.454 303 L N -1.768 119.379 121.223 -0.126 0.000 2.375 303 L HA 0.117 4.457 4.340 0.000 0.000 0.215 303 L C 0.924 177.682 176.870 -0.186 0.000 1.108 303 L CA 0.674 55.417 54.840 -0.162 0.000 0.830 303 L CB 0.096 42.035 42.059 -0.201 0.000 0.959 303 L HN 0.672 nan 8.230 nan 0.000 0.457 304 C N -4.779 114.436 119.300 -0.142 0.000 3.289 304 C HA 0.257 4.717 4.460 0.000 0.000 0.354 304 C C 1.244 176.212 174.990 -0.036 0.000 1.201 304 C CA -1.006 57.965 59.018 -0.077 0.000 1.199 304 C CB 0.783 28.516 27.740 -0.010 0.000 1.511 304 C HN 0.184 nan 8.230 nan 0.000 0.506 305 H N 1.242 120.356 119.070 0.074 0.000 2.546 305 H HA 0.180 4.736 4.556 0.000 0.000 0.277 305 H C 1.027 176.369 175.328 0.024 0.000 1.004 305 H CA 1.796 57.877 56.048 0.054 0.000 1.231 305 H CB 0.295 30.071 29.762 0.023 0.000 1.382 305 H HN 1.051 nan 8.280 nan 0.000 0.580 306 S N -0.533 115.273 115.700 0.177 0.000 2.712 306 S HA 0.346 4.816 4.470 0.000 0.000 0.279 306 S C -1.365 173.370 174.600 0.226 0.000 1.025 306 S CA -1.088 57.162 58.200 0.084 0.000 0.861 306 S CB 0.921 64.124 63.200 0.006 0.000 1.091 306 S HN 0.221 nan 8.310 nan 0.000 0.457 307 F N -0.305 119.708 119.950 0.105 0.000 2.668 307 F HA 0.901 5.428 4.527 0.000 0.000 0.309 307 F C -1.601 174.307 175.800 0.181 0.000 1.117 307 F CA -0.643 57.446 58.000 0.148 0.000 0.951 307 F CB 1.323 40.351 39.000 0.047 0.000 1.323 307 F HN 1.062 nan 8.300 nan 0.000 0.451 308 Q N 0.753 120.913 119.800 0.601 0.000 2.438 308 Q HA 0.569 4.909 4.340 0.000 0.000 0.272 308 Q C -1.611 174.755 176.000 0.609 0.000 0.994 308 Q CA -0.922 55.149 55.803 0.447 0.000 0.887 308 Q CB 2.068 31.037 28.738 0.386 0.000 1.432 308 Q HN 0.942 nan 8.270 nan 0.000 0.392 309 T N -0.439 114.387 114.554 0.454 0.000 2.902 309 T HA 0.843 5.193 4.350 0.000 0.000 0.280 309 T C -0.268 174.609 174.700 0.295 0.000 0.992 309 T CA -0.512 61.760 62.100 0.287 0.000 1.015 309 T CB 0.576 69.546 68.868 0.171 0.000 1.044 309 T HN 0.700 nan 8.240 nan 0.000 0.520 310 F N -1.081 118.906 119.950 0.061 0.000 2.665 310 F HA 0.679 5.206 4.527 0.000 0.000 0.308 310 F C -1.115 174.572 175.800 -0.190 0.000 1.112 310 F CA -1.255 56.746 58.000 0.002 0.000 0.972 310 F CB 1.470 40.545 39.000 0.125 0.000 1.295 310 F HN 0.568 nan 8.300 nan 0.000 0.440 311 N N 1.453 120.200 118.700 0.078 0.000 2.791 311 N HA 0.200 4.940 4.740 0.000 0.000 0.265 311 N C -1.381 174.142 175.510 0.022 0.000 1.580 311 N CA -0.228 52.785 53.050 -0.061 0.000 0.809 311 N CB 0.908 39.192 38.487 -0.337 0.000 1.178 311 N HN 0.723 nan 8.380 nan 0.000 0.499 312 T N 1.380 116.010 114.554 0.127 0.000 2.754 312 T HA 0.133 4.483 4.350 0.000 0.000 0.282 312 T C 0.169 174.645 174.700 -0.373 0.000 0.923 312 T CA 0.372 62.413 62.100 -0.098 0.000 1.164 312 T CB -0.101 68.747 68.868 -0.034 0.000 0.873 312 T HN 0.240 nan 8.240 nan 0.000 0.537 313 S N 3.081 118.379 115.700 -0.669 0.000 2.617 313 S HA 0.617 5.087 4.470 0.000 0.000 0.269 313 S C -0.613 173.333 174.600 -1.091 0.000 1.292 313 S CA -0.542 57.006 58.200 -1.085 0.000 1.010 313 S CB 0.618 62.547 63.200 -2.118 0.000 0.944 313 S HN 0.636 nan 8.310 nan 0.000 0.536 314 Y N -0.841 119.142 120.300 -0.527 0.000 2.715 314 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 314 Y C 1.708 177.699 175.900 0.152 0.000 1.197 314 Y CA -1.021 57.082 58.100 0.005 0.000 1.079 314 Y CB 0.986 39.474 38.460 0.046 0.000 1.298 314 Y HN 0.712 nan 8.280 nan 0.000 0.477 315 S N -0.033 115.988 115.700 0.536 0.000 2.354 315 S HA -0.224 4.246 4.470 0.000 0.000 0.219 315 S C 1.046 175.810 174.600 0.272 0.000 1.035 315 S CA 2.027 60.475 58.200 0.412 0.000 1.037 315 S CB -0.374 62.987 63.200 0.268 0.000 0.956 315 S HN 0.869 nan 8.310 nan 0.000 0.428 316 D N -0.190 120.329 120.400 0.198 0.000 2.423 316 D HA 0.171 4.811 4.640 0.000 0.000 0.212 316 D C 1.171 177.573 176.300 0.170 0.000 1.060 316 D CA 0.714 54.808 54.000 0.157 0.000 0.872 316 D CB 0.064 40.931 40.800 0.111 0.000 1.012 316 D HN 0.478 nan 8.370 nan 0.000 0.503 317 T N -1.392 113.285 114.554 0.205 0.000 2.538 317 T HA 0.637 4.987 4.350 0.000 0.000 0.237 317 T C -0.730 174.157 174.700 0.312 0.000 0.818 317 T CA 0.289 62.553 62.100 0.275 0.000 1.193 317 T CB 1.458 70.539 68.868 0.355 0.000 1.497 317 T HN 0.372 nan 8.240 nan 0.000 0.503 318 G N -0.145 108.947 108.800 0.487 0.000 2.336 318 G HA2 0.420 4.380 3.960 0.000 0.000 0.300 318 G HA3 0.420 4.380 3.960 0.000 0.000 0.300 318 G C -2.356 172.832 174.900 0.478 0.000 1.375 318 G CA -0.788 44.551 45.100 0.400 0.000 0.885 318 G HN 0.742 nan 8.290 nan 0.000 0.599 319 L N 0.603 122.048 121.223 0.369 0.000 2.372 319 L HA 0.565 4.905 4.340 0.000 0.000 0.274 319 L C -1.182 175.925 176.870 0.396 0.000 0.988 319 L CA -0.611 54.481 54.840 0.421 0.000 0.833 319 L CB 1.987 44.335 42.059 0.480 0.000 1.236 319 L HN 0.563 nan 8.230 nan 0.000 0.410 320 F N 3.298 123.311 119.950 0.106 0.000 2.402 320 F HA 0.769 5.296 4.527 0.000 0.000 0.355 320 F C 0.326 176.070 175.800 -0.094 0.000 1.123 320 F CA 0.059 58.028 58.000 -0.052 0.000 1.021 320 F CB 1.311 40.214 39.000 -0.162 0.000 1.160 320 F HN 0.470 nan 8.300 nan 0.000 0.451 321 G N 4.371 112.755 108.800 -0.692 0.000 2.635 321 G HA2 0.508 4.468 3.960 0.000 0.000 0.194 321 G HA3 0.508 4.468 3.960 0.000 0.000 0.194 321 G C -1.729 172.588 174.900 -0.972 0.000 1.198 321 G CA -0.227 44.551 45.100 -0.536 0.000 0.972 321 G HN 0.836 nan 8.290 nan 0.000 0.520 322 F N -0.906 118.653 119.950 -0.653 0.000 2.719 322 F HA 0.803 5.330 4.527 0.000 0.000 0.309 322 F C -1.364 174.642 175.800 0.344 0.000 1.138 322 F CA -1.371 56.551 58.000 -0.130 0.000 0.943 322 F CB 1.563 40.463 39.000 -0.167 0.000 1.304 322 F HN 0.777 nan 8.300 nan 0.000 0.445 323 H N 1.974 121.482 119.070 0.731 0.000 2.806 323 H HA 0.703 5.259 4.556 0.000 0.000 0.367 323 H C -2.221 173.405 175.328 0.497 0.000 1.136 323 H CA -0.872 55.438 56.048 0.436 0.000 1.178 323 H CB 2.408 32.370 29.762 0.334 0.000 1.718 323 H HN 0.857 nan 8.280 nan 0.000 0.540 324 F N 2.117 121.857 119.950 -0.350 0.000 2.619 324 F HA 0.581 5.108 4.527 0.000 0.000 0.308 324 F C -2.119 173.405 175.800 -0.460 0.000 1.097 324 F CA -0.993 56.842 58.000 -0.274 0.000 0.953 324 F CB 0.724 39.704 39.000 -0.034 0.000 1.287 324 F HN 0.138 nan 8.300 nan 0.000 0.446 325 V N 2.622 122.521 119.914 -0.025 0.000 2.459 325 V HA 0.945 5.065 4.120 0.000 0.000 0.295 325 V C -0.023 176.184 176.094 0.188 0.000 1.029 325 V CA -0.124 62.067 62.300 -0.182 0.000 0.874 325 V CB 0.633 32.271 31.823 -0.308 0.000 0.985 325 V HN 1.314 nan 8.190 nan 0.000 0.438 326 A N 3.379 126.329 122.820 0.216 0.000 2.564 326 A HA 0.751 5.071 4.320 0.000 0.000 0.288 326 A C -1.214 176.507 177.584 0.228 0.000 1.164 326 A CA -0.776 51.410 52.037 0.248 0.000 0.712 326 A CB 1.331 20.456 19.000 0.207 0.000 1.303 326 A HN 0.673 nan 8.150 nan 0.000 0.418 327 D N 1.184 121.683 120.400 0.165 0.000 2.283 327 D HA 0.307 4.947 4.640 0.000 0.000 0.248 327 D C -1.385 174.973 176.300 0.097 0.000 1.072 327 D CA -1.061 53.029 54.000 0.149 0.000 0.929 327 D CB 1.142 42.008 40.800 0.111 0.000 1.182 327 D HN 0.250 nan 8.370 nan 0.000 0.433 328 P HA -0.161 nan 4.420 nan 0.000 0.218 328 P C 1.226 178.554 177.300 0.046 0.000 1.152 328 P CA 1.135 64.275 63.100 0.066 0.000 0.857 328 P CB 0.349 32.082 31.700 0.054 0.000 0.787 329 L N -0.459 120.782 121.223 0.030 0.000 2.629 329 L HA 0.105 4.445 4.340 0.000 0.000 0.230 329 L C 1.318 178.179 176.870 -0.015 0.000 1.151 329 L CA 0.586 55.429 54.840 0.006 0.000 0.924 329 L CB -0.439 41.619 42.059 -0.001 0.000 1.137 329 L HN 0.103 nan 8.230 nan 0.000 0.457 330 S N -2.829 112.864 115.700 -0.011 0.000 2.937 330 S HA 0.262 4.732 4.470 0.000 0.000 0.252 330 S C 1.229 175.794 174.600 -0.059 0.000 1.022 330 S CA -0.452 57.715 58.200 -0.054 0.000 1.079 330 S CB -0.081 63.073 63.200 -0.075 0.000 1.035 330 S HN 0.213 nan 8.310 nan 0.000 0.594 331 I N 1.721 122.303 120.570 0.020 0.000 2.226 331 I HA -0.137 4.033 4.170 0.000 0.000 0.245 331 I C 2.469 178.612 176.117 0.042 0.000 1.100 331 I CA 1.787 63.151 61.300 0.107 0.000 1.374 331 I CB -0.427 37.683 38.000 0.184 0.000 1.057 331 I HN 0.306 nan 8.210 nan 0.000 0.413 332 D N 1.189 121.596 120.400 0.012 0.000 2.084 332 D HA -0.211 4.429 4.640 0.000 0.000 0.194 332 D C 1.819 178.093 176.300 -0.043 0.000 0.990 332 D CA 1.425 55.424 54.000 -0.002 0.000 0.826 332 D CB 0.012 40.794 40.800 -0.029 0.000 0.971 332 D HN 0.151 nan 8.370 nan 0.000 0.453 333 D N -0.432 119.904 120.400 -0.107 0.000 2.133 333 D HA -0.194 4.446 4.640 0.000 0.000 0.195 333 D C 1.937 178.162 176.300 -0.125 0.000 0.997 333 D CA 0.872 54.792 54.000 -0.133 0.000 0.840 333 D CB -0.328 40.360 40.800 -0.186 0.000 0.947 333 D HN 0.267 nan 8.370 nan 0.000 0.452 334 M N -0.001 119.440 119.600 -0.266 0.000 2.067 334 M HA -0.132 4.348 4.480 0.000 0.000 0.260 334 M C 2.043 178.017 176.300 -0.542 0.000 1.069 334 M CA 1.276 56.261 55.300 -0.526 0.000 1.117 334 M CB -0.401 31.675 32.600 -0.873 0.000 1.334 334 M HN -0.024 nan 8.290 nan 0.000 0.407 335 M N -0.206 119.194 119.600 -0.332 0.000 2.080 335 M HA -0.171 4.309 4.480 0.000 0.000 0.260 335 M C 1.906 178.159 176.300 -0.078 0.000 1.068 335 M CA 1.898 57.177 55.300 -0.035 0.000 1.109 335 M CB -1.027 31.688 32.600 0.191 0.000 1.342 335 M HN 0.434 nan 8.290 nan 0.000 0.405 336 F N 0.332 120.176 119.950 -0.178 0.000 2.025 336 F HA -0.318 4.209 4.527 0.000 0.000 0.297 336 F C 2.280 177.949 175.800 -0.218 0.000 1.132 336 F CA 2.348 60.246 58.000 -0.171 0.000 1.191 336 F CB -1.105 37.794 39.000 -0.169 0.000 0.963 336 F HN 0.307 nan 8.300 nan 0.000 0.481 337 C N 0.793 119.959 119.300 -0.223 0.000 2.413 337 C HA -0.134 4.326 4.460 0.000 0.000 0.277 337 C C 3.147 177.841 174.990 -0.493 0.000 1.265 337 C CA 1.040 59.838 59.018 -0.367 0.000 1.752 337 C CB -2.050 25.541 27.740 -0.248 0.000 1.998 337 C HN 0.695 nan 8.230 nan 0.000 0.489 338 A N 0.348 122.817 122.820 -0.584 0.000 1.858 338 A HA -0.242 4.078 4.320 0.000 0.000 0.216 338 A C 2.129 179.350 177.584 -0.606 0.000 1.190 338 A CA 1.686 53.223 52.037 -0.834 0.000 0.617 338 A CB -0.718 17.542 19.000 -1.235 0.000 0.827 338 A HN 0.741 nan 8.150 nan 0.000 0.443 339 Q N -0.649 118.923 119.800 -0.380 0.000 2.170 339 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 339 Q C 2.173 178.075 176.000 -0.163 0.000 0.976 339 Q CA 1.079 56.790 55.803 -0.153 0.000 0.858 339 Q CB -0.500 28.178 28.738 -0.099 0.000 0.907 339 Q HN 0.700 nan 8.270 nan 0.000 0.433 340 G N 1.777 110.348 108.800 -0.380 0.000 2.491 340 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 340 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 340 G C 1.282 176.074 174.900 -0.179 0.000 1.180 340 G CA 0.848 45.724 45.100 -0.374 0.000 0.774 340 G HN 0.229 nan 8.290 nan 0.000 0.562 341 E N -0.114 119.974 120.200 -0.187 0.000 2.153 341 E HA -0.098 4.252 4.350 0.000 0.000 0.194 341 E C 2.128 178.806 176.600 0.130 0.000 0.988 341 E CA 0.562 56.918 56.400 -0.072 0.000 0.811 341 E CB -0.327 29.279 29.700 -0.157 0.000 0.746 341 E HN 0.606 nan 8.360 nan 0.000 0.466 342 W N 0.829 122.095 121.300 -0.056 0.000 2.354 342 W HA -0.066 4.594 4.660 0.000 0.000 0.315 342 W C 2.186 178.735 176.519 0.049 0.000 1.206 342 W CA 0.794 58.168 57.345 0.048 0.000 1.290 342 W CB -0.686 28.844 29.460 0.117 0.000 1.152 342 W HN 0.062 nan 8.180 nan 0.000 0.489 343 M N -0.432 119.327 119.600 0.266 0.000 2.202 343 M HA -0.187 4.293 4.480 0.000 0.000 0.262 343 M C 2.015 178.393 176.300 0.131 0.000 1.063 343 M CA 1.467 56.885 55.300 0.198 0.000 1.097 343 M CB -1.494 31.183 32.600 0.130 0.000 1.382 343 M HN 0.054 nan 8.290 nan 0.000 0.413 344 R N -0.012 120.534 120.500 0.077 0.000 2.092 344 R HA -0.044 4.296 4.340 0.000 0.000 0.231 344 R C 2.219 178.555 176.300 0.060 0.000 1.119 344 R CA 0.876 56.999 56.100 0.038 0.000 0.970 344 R CB -0.122 30.178 30.300 0.000 0.000 0.864 344 R HN 0.313 nan 8.270 nan 0.000 0.440 345 L N -0.438 120.841 121.223 0.094 0.000 2.046 345 L HA -0.279 4.061 4.340 0.000 0.000 0.208 345 L C 2.386 179.283 176.870 0.046 0.000 1.077 345 L CA 1.245 56.133 54.840 0.081 0.000 0.747 345 L CB -0.251 41.876 42.059 0.113 0.000 0.896 345 L HN 0.408 nan 8.230 nan 0.000 0.432 346 C N -1.507 117.826 119.300 0.054 0.000 2.450 346 C HA -0.082 4.378 4.460 0.000 0.000 0.279 346 C C 2.858 177.852 174.990 0.006 0.000 1.335 346 C CA 1.159 60.192 59.018 0.025 0.000 1.749 346 C CB -1.030 26.758 27.740 0.080 0.000 1.963 346 C HN 0.679 nan 8.230 nan 0.000 0.501 347 T N -1.557 113.022 114.554 0.041 0.000 3.034 347 T HA 0.028 4.378 4.350 0.000 0.000 0.248 347 T C 1.144 175.863 174.700 0.032 0.000 1.040 347 T CA 1.191 63.314 62.100 0.038 0.000 1.107 347 T CB -0.260 68.669 68.868 0.102 0.000 0.932 347 T HN 0.489 nan 8.240 nan 0.000 0.474 348 S N 0.760 116.476 115.700 0.027 0.000 2.902 348 S HA 0.299 4.769 4.470 0.000 0.000 0.250 348 S C 0.040 174.651 174.600 0.017 0.000 1.046 348 S CA -0.602 57.608 58.200 0.018 0.000 1.069 348 S CB -0.244 62.961 63.200 0.008 0.000 0.967 348 S HN 0.324 nan 8.310 nan 0.000 0.530 349 T N 4.201 118.768 114.554 0.023 0.000 2.934 349 T HA 0.304 4.654 4.350 0.000 0.000 0.306 349 T C 0.662 175.375 174.700 0.022 0.000 1.042 349 T CA 0.681 62.798 62.100 0.027 0.000 1.145 349 T CB 0.631 69.519 68.868 0.032 0.000 0.982 349 T HN 0.677 nan 8.240 nan 0.000 0.544 350 T N 0.728 115.295 114.554 0.022 0.000 2.929 350 T HA 0.340 4.690 4.350 0.000 0.000 0.284 350 T C 1.209 175.922 174.700 0.021 0.000 1.014 350 T CA -1.004 61.107 62.100 0.018 0.000 1.051 350 T CB 1.329 70.206 68.868 0.015 0.000 1.028 350 T HN 0.392 nan 8.240 nan 0.000 0.485 351 E N 1.681 121.892 120.200 0.019 0.000 2.097 351 E HA -0.111 4.239 4.350 0.000 0.000 0.196 351 E C 2.374 178.987 176.600 0.022 0.000 1.000 351 E CA 1.418 57.830 56.400 0.020 0.000 0.804 351 E CB -0.731 28.979 29.700 0.017 0.000 0.740 351 E HN 0.741 nan 8.360 nan 0.000 0.454 352 S N 1.019 116.731 115.700 0.019 0.000 2.374 352 S HA -0.199 4.271 4.470 0.000 0.000 0.227 352 S C 1.825 176.440 174.600 0.025 0.000 1.037 352 S CA 1.368 59.580 58.200 0.019 0.000 1.024 352 S CB -0.177 63.032 63.200 0.015 0.000 0.861 352 S HN 0.352 nan 8.310 nan 0.000 0.456 353 E N 0.524 120.741 120.200 0.028 0.000 2.031 353 E HA -0.141 4.209 4.350 0.000 0.000 0.193 353 E C 2.383 179.011 176.600 0.047 0.000 0.994 353 E CA 1.617 58.039 56.400 0.037 0.000 0.800 353 E CB -0.474 29.250 29.700 0.039 0.000 0.752 353 E HN 0.565 nan 8.360 nan 0.000 0.447 354 V N 0.401 120.342 119.914 0.045 0.000 2.469 354 V HA -0.276 3.844 4.120 0.000 0.000 0.251 354 V C 2.282 178.405 176.094 0.048 0.000 1.064 354 V CA 2.180 64.510 62.300 0.051 0.000 1.066 354 V CB -0.601 31.249 31.823 0.044 0.000 0.667 354 V HN 0.140 nan 8.190 nan 0.000 0.461 355 K N 0.646 121.068 120.400 0.038 0.000 2.032 355 K HA -0.244 4.076 4.320 0.000 0.000 0.209 355 K C 2.584 179.206 176.600 0.037 0.000 1.048 355 K CA 2.010 58.316 56.287 0.032 0.000 0.927 355 K CB -0.347 32.166 32.500 0.022 0.000 0.712 355 K HN 0.525 nan 8.250 nan 0.000 0.441 356 R N 0.110 120.634 120.500 0.041 0.000 2.073 356 R HA -0.123 4.217 4.340 0.000 0.000 0.234 356 R C 2.219 178.571 176.300 0.086 0.000 1.134 356 R CA 1.427 57.557 56.100 0.050 0.000 0.952 356 R CB -0.407 29.916 30.300 0.040 0.000 0.850 356 R HN 0.317 nan 8.270 nan 0.000 0.433 357 A N 1.342 124.217 122.820 0.092 0.000 1.917 357 A HA -0.226 4.094 4.320 0.000 0.000 0.219 357 A C 2.032 179.687 177.584 0.118 0.000 1.182 357 A CA 1.911 54.026 52.037 0.130 0.000 0.633 357 A CB -0.388 18.679 19.000 0.111 0.000 0.819 357 A HN 0.383 nan 8.150 nan 0.000 0.448 358 K N -0.356 120.091 120.400 0.078 0.000 2.026 358 K HA -0.128 4.192 4.320 0.000 0.000 0.208 358 K C 1.914 178.539 176.600 0.040 0.000 1.048 358 K CA 1.422 57.742 56.287 0.055 0.000 0.929 358 K CB -0.251 32.276 32.500 0.045 0.000 0.713 358 K HN 0.412 nan 8.250 nan 0.000 0.439 359 N N 0.600 119.324 118.700 0.040 0.000 2.043 359 N HA -0.203 4.537 4.740 0.000 0.000 0.193 359 N C 1.844 177.384 175.510 0.050 0.000 1.037 359 N CA 1.468 54.527 53.050 0.015 0.000 0.851 359 N CB -0.630 37.863 38.487 0.009 0.000 1.027 359 N HN 0.297 nan 8.380 nan 0.000 0.422 360 H N 0.787 119.859 119.070 0.003 0.000 2.353 360 H HA -0.073 4.483 4.556 0.000 0.000 0.298 360 H C 1.990 177.325 175.328 0.013 0.000 1.103 360 H CA 1.299 57.355 56.048 0.013 0.000 1.293 360 H CB -0.517 29.265 29.762 0.034 0.000 1.372 360 H HN 0.105 nan 8.280 nan 0.000 0.501 361 L N 0.938 122.101 121.223 -0.100 0.000 1.989 361 L HA -0.137 4.203 4.340 0.000 0.000 0.211 361 L C 2.358 179.146 176.870 -0.137 0.000 1.071 361 L CA 1.815 56.561 54.840 -0.157 0.000 0.749 361 L CB -0.806 41.221 42.059 -0.053 0.000 0.890 361 L HN 0.230 nan 8.230 nan 0.000 0.431 362 R N -0.822 119.645 120.500 -0.055 0.000 2.113 362 R HA -0.187 4.153 4.340 0.000 0.000 0.244 362 R C 2.228 178.521 176.300 -0.011 0.000 1.142 362 R CA 1.774 57.874 56.100 0.001 0.000 0.953 362 R CB -0.819 29.502 30.300 0.034 0.000 0.860 362 R HN 0.422 nan 8.270 nan 0.000 0.438 363 S N 0.561 116.232 115.700 -0.048 0.000 2.383 363 S HA -0.157 4.313 4.470 0.000 0.000 0.229 363 S C 2.074 176.630 174.600 -0.073 0.000 1.030 363 S CA 1.281 59.458 58.200 -0.039 0.000 1.002 363 S CB -0.175 63.011 63.200 -0.023 0.000 0.829 363 S HN 0.517 nan 8.310 nan 0.000 0.467 364 A N 1.658 124.379 122.820 -0.166 0.000 1.898 364 A HA -0.027 4.293 4.320 0.000 0.000 0.216 364 A C 2.112 179.634 177.584 -0.103 0.000 1.181 364 A CA 1.598 53.538 52.037 -0.161 0.000 0.620 364 A CB -0.679 18.170 19.000 -0.251 0.000 0.819 364 A HN 0.544 nan 8.150 nan 0.000 0.442 365 M N -0.174 119.361 119.600 -0.107 0.000 2.144 365 M HA -0.151 4.329 4.480 0.000 0.000 0.260 365 M C 1.748 178.046 176.300 -0.002 0.000 1.067 365 M CA 2.152 57.406 55.300 -0.076 0.000 1.095 365 M CB -0.220 32.337 32.600 -0.072 0.000 1.365 365 M HN 0.176 nan 8.290 nan 0.000 0.406 366 V N 0.790 120.714 119.914 0.017 0.000 2.453 366 V HA -0.139 3.981 4.120 0.000 0.000 0.247 366 V C 2.629 178.731 176.094 0.013 0.000 1.048 366 V CA 1.642 63.965 62.300 0.037 0.000 1.049 366 V CB -1.092 30.771 31.823 0.068 0.000 0.672 366 V HN 0.663 nan 8.190 nan 0.000 0.457 367 A N -0.942 121.876 122.820 -0.004 0.000 2.172 367 A HA -0.158 4.162 4.320 0.000 0.000 0.216 367 A C 2.046 179.623 177.584 -0.011 0.000 1.154 367 A CA 0.887 52.920 52.037 -0.007 0.000 0.701 367 A CB -0.284 18.707 19.000 -0.015 0.000 0.789 367 A HN 0.543 nan 8.150 nan 0.000 0.465 368 Q N -0.640 119.151 119.800 -0.015 0.000 2.436 368 Q HA 0.079 4.419 4.340 0.000 0.000 0.209 368 Q C 0.271 176.258 176.000 -0.022 0.000 0.965 368 Q CA 0.697 56.489 55.803 -0.017 0.000 0.910 368 Q CB -0.016 28.715 28.738 -0.013 0.000 0.980 368 Q HN 0.668 nan 8.270 nan 0.000 0.491 369 L N 0.677 121.891 121.223 -0.015 0.000 2.999 369 L HA 0.296 4.636 4.340 0.000 0.000 0.263 369 L C -0.413 176.447 176.870 -0.015 0.000 1.320 369 L CA -0.306 54.519 54.840 -0.025 0.000 0.913 369 L CB 0.563 42.608 42.059 -0.024 0.000 1.296 369 L HN -0.186 nan 8.230 nan 0.000 0.546 370 D N 1.762 122.156 120.400 -0.010 0.000 2.772 370 D HA 0.534 5.174 4.640 0.000 0.000 0.273 370 D C 0.380 176.681 176.300 0.002 0.000 1.233 370 D CA 0.345 54.344 54.000 -0.001 0.000 0.984 370 D CB 0.607 41.409 40.800 0.003 0.000 1.000 370 D HN 0.452 nan 8.370 nan 0.000 0.514 371 G N 0.090 108.889 108.800 -0.002 0.000 2.375 371 G HA2 -0.092 3.868 3.960 0.000 0.000 0.663 371 G HA3 -0.092 3.868 3.960 0.000 0.000 0.663 371 G C 0.997 175.895 174.900 -0.002 0.000 1.391 371 G CA -0.168 44.934 45.100 0.004 0.000 0.949 371 G HN 0.171 nan 8.290 nan 0.000 0.646 372 T N -1.863 112.695 114.554 0.006 0.000 2.665 372 T HA -0.182 4.168 4.350 0.000 0.000 0.268 372 T C 2.384 177.089 174.700 0.009 0.000 1.035 372 T CA 3.126 65.229 62.100 0.006 0.000 1.151 372 T CB -0.942 67.939 68.868 0.020 0.000 0.862 372 T HN 0.988 nan 8.240 nan 0.000 0.438 373 T N 3.196 117.768 114.554 0.030 0.000 2.580 373 T HA -0.052 4.298 4.350 0.000 0.000 0.265 373 T C -0.272 174.404 174.700 -0.041 0.000 1.063 373 T CA 1.787 63.895 62.100 0.014 0.000 1.170 373 T CB -1.589 67.315 68.868 0.060 0.000 0.863 373 T HN 0.393 nan 8.240 nan 0.000 0.418 374 P HA -0.046 nan 4.420 nan 0.000 0.216 374 P C 1.734 178.973 177.300 -0.103 0.000 1.153 374 P CA 0.632 63.701 63.100 -0.052 0.000 0.858 374 P CB -0.295 31.390 31.700 -0.025 0.000 0.789 375 V N -0.669 119.190 119.914 -0.091 0.000 2.287 375 V HA -0.320 3.800 4.120 0.000 0.000 0.248 375 V C 2.663 178.634 176.094 -0.205 0.000 1.053 375 V CA 2.046 64.269 62.300 -0.128 0.000 1.027 375 V CB -1.552 30.217 31.823 -0.090 0.000 0.646 375 V HN 0.265 nan 8.190 nan 0.000 0.447 376 C N 0.208 119.405 119.300 -0.172 0.000 2.413 376 C HA -0.204 4.256 4.460 0.000 0.000 0.277 376 C C 2.949 177.536 174.990 -0.671 0.000 1.228 376 C CA 1.845 60.715 59.018 -0.247 0.000 1.731 376 C CB -0.808 26.944 27.740 0.020 0.000 2.042 376 C HN 0.736 nan 8.230 nan 0.000 0.468 377 E N 0.023 119.902 120.200 -0.535 0.000 2.219 377 E HA -0.186 4.164 4.350 0.000 0.000 0.198 377 E C 1.922 178.135 176.600 -0.646 0.000 0.998 377 E CA 2.319 58.328 56.400 -0.652 0.000 0.818 377 E CB -0.327 29.306 29.700 -0.112 0.000 0.741 377 E HN 0.663 nan 8.360 nan 0.000 0.477 378 T N 0.009 114.287 114.554 -0.460 0.000 2.896 378 T HA 0.032 4.382 4.350 0.000 0.000 0.263 378 T C 1.819 176.192 174.700 -0.545 0.000 1.050 378 T CA 1.124 62.973 62.100 -0.417 0.000 1.140 378 T CB -0.157 68.492 68.868 -0.365 0.000 0.877 378 T HN 0.143 nan 8.240 nan 0.000 0.457 379 I N 1.298 121.549 120.570 -0.532 0.000 2.113 379 I HA -0.080 4.090 4.170 0.000 0.000 0.238 379 I C 2.966 178.824 176.117 -0.432 0.000 1.070 379 I CA 1.365 62.415 61.300 -0.417 0.000 1.332 379 I CB -0.910 36.895 38.000 -0.325 0.000 1.044 379 I HN 0.295 nan 8.210 nan 0.000 0.402 380 G N 0.109 108.448 108.800 -0.768 0.000 2.513 380 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 380 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 380 G C 1.756 176.365 174.900 -0.485 0.000 1.160 380 G CA 1.404 46.053 45.100 -0.752 0.000 0.767 380 G HN 0.392 nan 8.290 nan 0.000 0.571 381 S N -0.748 114.606 115.700 -0.576 0.000 2.377 381 S HA 0.017 4.487 4.470 0.000 0.000 0.223 381 S C 1.880 176.337 174.600 -0.239 0.000 1.030 381 S CA 0.589 58.587 58.200 -0.337 0.000 0.970 381 S CB -0.392 62.626 63.200 -0.304 0.000 0.830 381 S HN 0.589 nan 8.310 nan 0.000 0.473 382 H N 1.342 120.245 119.070 -0.277 0.000 2.253 382 H HA -0.052 4.504 4.556 0.000 0.000 0.296 382 H C 2.154 177.406 175.328 -0.126 0.000 1.074 382 H CA 1.548 57.522 56.048 -0.124 0.000 1.263 382 H CB -0.314 29.444 29.762 -0.007 0.000 1.363 382 H HN 0.221 nan 8.280 nan 0.000 0.489 383 L N 0.121 121.358 121.223 0.023 0.000 1.997 383 L HA -0.264 4.076 4.340 0.000 0.000 0.216 383 L C 2.710 179.557 176.870 -0.038 0.000 1.074 383 L CA 0.836 55.671 54.840 -0.008 0.000 0.763 383 L CB -0.513 41.532 42.059 -0.023 0.000 0.890 383 L HN 0.207 nan 8.230 nan 0.000 0.434 384 L N -0.053 121.126 121.223 -0.073 0.000 2.012 384 L HA -0.226 4.114 4.340 0.000 0.000 0.210 384 L C 2.324 179.111 176.870 -0.140 0.000 1.073 384 L CA 1.901 56.699 54.840 -0.071 0.000 0.748 384 L CB -0.758 41.269 42.059 -0.053 0.000 0.891 384 L HN 0.323 nan 8.230 nan 0.000 0.431 385 N N -2.046 116.457 118.700 -0.330 0.000 2.319 385 N HA -0.083 4.657 4.740 0.000 0.000 0.189 385 N C 1.610 176.914 175.510 -0.344 0.000 1.042 385 N CA 1.081 53.801 53.050 -0.549 0.000 0.879 385 N CB -0.310 37.347 38.487 -1.383 0.000 1.052 385 N HN 0.277 nan 8.380 nan 0.000 0.446 386 Y N 0.747 120.956 120.300 -0.152 0.000 2.529 386 Y HA 0.217 4.767 4.550 0.000 0.000 0.290 386 Y C 1.948 177.816 175.900 -0.052 0.000 1.177 386 Y CA 0.252 58.304 58.100 -0.080 0.000 1.305 386 Y CB -0.373 37.979 38.460 -0.180 0.000 1.047 386 Y HN 0.247 nan 8.280 nan 0.000 0.522 387 G N 0.184 109.025 108.800 0.068 0.000 2.708 387 G HA2 -0.326 3.634 3.960 0.000 0.000 0.229 387 G HA3 -0.326 3.634 3.960 0.000 0.000 0.229 387 G C 0.964 175.887 174.900 0.038 0.000 1.236 387 G CA 0.617 45.748 45.100 0.050 0.000 0.749 387 G HN 0.429 nan 8.290 nan 0.000 0.515 388 R N 0.243 120.770 120.500 0.045 0.000 3.228 388 R HA 0.840 5.180 4.340 0.000 0.000 0.229 388 R C -0.229 176.104 176.300 0.054 0.000 1.583 388 R CA -0.657 55.454 56.100 0.019 0.000 1.035 388 R CB 0.625 30.915 30.300 -0.017 0.000 1.696 388 R HN 0.336 nan 8.270 nan 0.000 0.523 389 R N 0.565 121.079 120.500 0.024 0.000 2.474 389 R HA 0.493 4.833 4.340 0.000 0.000 0.295 389 R C -0.867 175.452 176.300 0.032 0.000 0.980 389 R CA -0.530 55.627 56.100 0.094 0.000 0.934 389 R CB 0.651 30.931 30.300 -0.033 0.000 1.101 389 R HN 0.678 nan 8.270 nan 0.000 0.469 390 I N 4.057 124.752 120.570 0.207 0.000 2.390 390 I HA 0.232 4.402 4.170 0.000 0.000 0.283 390 I C -0.013 175.940 176.117 -0.274 0.000 1.016 390 I CA -0.744 60.361 61.300 -0.325 0.000 1.151 390 I CB 1.671 39.044 38.000 -1.046 0.000 1.293 390 I HN 0.802 nan 8.210 nan 0.000 0.458 391 S N 5.995 121.541 115.700 -0.257 0.000 2.585 391 S HA 0.288 4.758 4.470 0.000 0.000 0.273 391 S C 1.232 175.775 174.600 -0.096 0.000 1.339 391 S CA -0.684 57.429 58.200 -0.145 0.000 1.028 391 S CB 1.193 64.320 63.200 -0.121 0.000 0.906 391 S HN 0.587 nan 8.310 nan 0.000 0.528 392 L N 0.853 122.094 121.223 0.031 0.000 2.079 392 L HA -0.158 4.182 4.340 0.000 0.000 0.210 392 L C 2.903 179.822 176.870 0.082 0.000 1.081 392 L CA 2.113 57.037 54.840 0.141 0.000 0.752 392 L CB -0.782 41.324 42.059 0.077 0.000 0.896 392 L HN 0.941 nan 8.230 nan 0.000 0.433 393 E N 0.485 120.675 120.200 -0.016 0.000 2.118 393 E HA -0.300 4.050 4.350 0.000 0.000 0.195 393 E C 2.056 178.654 176.600 -0.004 0.000 0.992 393 E CA 1.681 58.062 56.400 -0.032 0.000 0.804 393 E CB 0.071 29.733 29.700 -0.064 0.000 0.741 393 E HN 0.533 nan 8.360 nan 0.000 0.458 394 E N -0.311 119.859 120.200 -0.050 0.000 2.016 394 E HA -0.164 4.186 4.350 0.000 0.000 0.190 394 E C 1.882 178.510 176.600 0.046 0.000 0.985 394 E CA 0.954 57.305 56.400 -0.082 0.000 0.802 394 E CB -0.405 29.145 29.700 -0.250 0.000 0.762 394 E HN 0.430 nan 8.360 nan 0.000 0.448 395 W N 1.796 123.087 121.300 -0.014 0.000 2.302 395 W HA -0.269 4.391 4.660 0.000 0.000 0.320 395 W C 2.411 178.942 176.519 0.020 0.000 1.241 395 W CA 0.821 58.163 57.345 -0.005 0.000 1.264 395 W CB -0.316 29.150 29.460 0.010 0.000 1.154 395 W HN 0.313 nan 8.180 nan 0.000 0.483 396 D N -0.108 120.476 120.400 0.307 0.000 2.133 396 D HA -0.223 4.417 4.640 0.000 0.000 0.195 396 D C 2.143 178.544 176.300 0.169 0.000 0.997 396 D CA 1.909 56.041 54.000 0.221 0.000 0.840 396 D CB -0.363 40.563 40.800 0.210 0.000 0.947 396 D HN 0.119 nan 8.370 nan 0.000 0.452 397 S N 0.131 115.911 115.700 0.133 0.000 2.354 397 S HA -0.191 4.279 4.470 0.000 0.000 0.219 397 S C 2.142 176.806 174.600 0.107 0.000 1.035 397 S CA 1.440 59.697 58.200 0.094 0.000 1.037 397 S CB -0.155 63.077 63.200 0.053 0.000 0.956 397 S HN 0.276 nan 8.310 nan 0.000 0.428 398 R N 0.433 121.013 120.500 0.134 0.000 2.113 398 R HA -0.116 4.224 4.340 0.000 0.000 0.244 398 R C 2.379 178.759 176.300 0.133 0.000 1.142 398 R CA 2.067 58.254 56.100 0.146 0.000 0.953 398 R CB -0.799 29.642 30.300 0.234 0.000 0.860 398 R HN 0.491 nan 8.270 nan 0.000 0.438 399 I N 0.601 121.259 120.570 0.147 0.000 2.163 399 I HA -0.308 3.862 4.170 0.000 0.000 0.243 399 I C 2.165 178.333 176.117 0.084 0.000 1.085 399 I CA 1.388 62.750 61.300 0.103 0.000 1.347 399 I CB -0.275 37.782 38.000 0.093 0.000 1.044 399 I HN 0.133 nan 8.210 nan 0.000 0.408 400 S N 0.658 116.411 115.700 0.088 0.000 2.419 400 S HA -0.160 4.310 4.470 0.000 0.000 0.235 400 S C 2.151 176.786 174.600 0.059 0.000 1.019 400 S CA 1.194 59.437 58.200 0.071 0.000 0.982 400 S CB -0.318 62.927 63.200 0.075 0.000 0.789 400 S HN 0.568 nan 8.310 nan 0.000 0.490 401 A N 1.174 124.031 122.820 0.062 0.000 2.015 401 A HA 0.118 4.438 4.320 0.000 0.000 0.219 401 A C 1.086 178.699 177.584 0.047 0.000 1.163 401 A CA 0.440 52.508 52.037 0.051 0.000 0.646 401 A CB -0.473 18.559 19.000 0.053 0.000 0.806 401 A HN 0.291 nan 8.150 nan 0.000 0.448 402 V N 2.390 122.336 119.914 0.052 0.000 2.740 402 V HA 0.299 4.419 4.120 0.000 0.000 0.303 402 V C -0.121 175.997 176.094 0.040 0.000 1.054 402 V CA 0.235 62.564 62.300 0.047 0.000 1.106 402 V CB 0.609 32.464 31.823 0.053 0.000 0.957 402 V HN 0.725 nan 8.190 nan 0.000 0.486 403 D N 2.958 123.378 120.400 0.034 0.000 2.583 403 D HA 0.476 5.116 4.640 0.000 0.000 0.248 403 D C 0.563 176.879 176.300 0.027 0.000 1.209 403 D CA -0.064 53.954 54.000 0.030 0.000 0.848 403 D CB 1.831 42.646 40.800 0.025 0.000 1.431 403 D HN 0.501 nan 8.370 nan 0.000 0.436 404 A N 1.346 124.181 122.820 0.025 0.000 1.882 404 A HA -0.347 3.973 4.320 0.000 0.000 0.220 404 A C 2.136 179.730 177.584 0.016 0.000 1.253 404 A CA 3.358 55.408 52.037 0.022 0.000 0.664 404 A CB -0.975 18.037 19.000 0.019 0.000 0.838 404 A HN 0.716 nan 8.150 nan 0.000 0.460 405 R N -0.662 119.845 120.500 0.012 0.000 2.133 405 R HA -0.223 4.117 4.340 0.000 0.000 0.245 405 R C 2.271 178.575 176.300 0.006 0.000 1.137 405 R CA 2.639 58.742 56.100 0.006 0.000 0.947 405 R CB -0.697 29.607 30.300 0.006 0.000 0.865 405 R HN 0.628 nan 8.270 nan 0.000 0.437 406 M N -0.642 118.965 119.600 0.012 0.000 2.082 406 M HA -0.204 4.276 4.480 0.000 0.000 0.258 406 M C 1.946 178.252 176.300 0.010 0.000 1.069 406 M CA 2.078 57.387 55.300 0.014 0.000 1.102 406 M CB -0.118 32.495 32.600 0.023 0.000 1.336 406 M HN 0.168 nan 8.290 nan 0.000 0.404 407 V N 0.585 120.507 119.914 0.015 0.000 2.287 407 V HA -0.336 3.784 4.120 0.000 0.000 0.248 407 V C 2.369 178.461 176.094 -0.004 0.000 1.053 407 V CA 2.148 64.455 62.300 0.012 0.000 1.027 407 V CB -0.835 31.005 31.823 0.029 0.000 0.646 407 V HN 0.500 nan 8.190 nan 0.000 0.447 408 R N -0.240 120.259 120.500 -0.002 0.000 2.080 408 R HA -0.170 4.170 4.340 0.000 0.000 0.236 408 R C 2.146 178.430 176.300 -0.027 0.000 1.137 408 R CA 1.892 57.984 56.100 -0.013 0.000 0.943 408 R CB -0.645 29.649 30.300 -0.011 0.000 0.846 408 R HN 0.553 nan 8.270 nan 0.000 0.431 409 D N 0.277 120.664 120.400 -0.021 0.000 2.106 409 D HA -0.143 4.497 4.640 0.000 0.000 0.191 409 D C 2.054 178.347 176.300 -0.012 0.000 0.997 409 D CA 1.304 55.290 54.000 -0.023 0.000 0.834 409 D CB -0.362 40.430 40.800 -0.013 0.000 0.956 409 D HN 0.019 nan 8.370 nan 0.000 0.448 410 V N 0.905 120.821 119.914 0.004 0.000 2.295 410 V HA -0.267 3.853 4.120 0.000 0.000 0.246 410 V C 2.799 178.904 176.094 0.019 0.000 1.049 410 V CA 1.366 63.691 62.300 0.041 0.000 1.024 410 V CB -0.622 31.203 31.823 0.002 0.000 0.648 410 V HN 0.280 nan 8.190 nan 0.000 0.447 411 C N -0.234 119.021 119.300 -0.075 0.000 2.429 411 C HA -0.126 4.334 4.460 0.000 0.000 0.277 411 C C 3.148 178.063 174.990 -0.126 0.000 1.262 411 C CA 1.312 60.226 59.018 -0.174 0.000 1.733 411 C CB -1.059 26.593 27.740 -0.146 0.000 2.010 411 C HN 0.620 nan 8.230 nan 0.000 0.483 412 S N 0.648 116.312 115.700 -0.060 0.000 2.359 412 S HA -0.265 4.205 4.470 0.000 0.000 0.223 412 S C 1.861 176.440 174.600 -0.034 0.000 1.039 412 S CA 1.826 60.012 58.200 -0.023 0.000 1.042 412 S CB -0.442 62.716 63.200 -0.072 0.000 0.915 412 S HN 0.705 nan 8.310 nan 0.000 0.439 413 K N 0.022 120.384 120.400 -0.064 0.000 2.052 413 K HA -0.221 4.099 4.320 0.000 0.000 0.215 413 K C 1.665 178.084 176.600 -0.302 0.000 1.053 413 K CA 1.950 58.141 56.287 -0.161 0.000 0.934 413 K CB -0.273 32.146 32.500 -0.135 0.000 0.717 413 K HN 0.433 nan 8.250 nan 0.000 0.450 414 Y N -0.572 119.565 120.300 -0.271 0.000 2.510 414 Y HA 0.159 4.709 4.550 0.000 0.000 0.273 414 Y C 1.703 177.349 175.900 -0.422 0.000 1.119 414 Y CA 0.268 58.148 58.100 -0.367 0.000 1.286 414 Y CB 0.387 38.539 38.460 -0.513 0.000 1.061 414 Y HN 0.037 nan 8.280 nan 0.000 0.542 415 I N -2.771 117.641 120.570 -0.263 0.000 3.132 415 I HA -0.055 4.115 4.170 0.000 0.000 0.255 415 I C 0.227 176.271 176.117 -0.121 0.000 1.118 415 I CA -0.230 60.873 61.300 -0.330 0.000 1.463 415 I CB -0.268 37.417 38.000 -0.525 0.000 1.356 415 I HN -0.167 nan 8.210 nan 0.000 0.463 416 Y N 3.960 124.185 120.300 -0.124 0.000 2.881 416 Y HA -0.187 4.363 4.550 0.000 0.000 0.335 416 Y C 0.630 176.531 175.900 0.001 0.000 1.263 416 Y CA 0.481 58.569 58.100 -0.020 0.000 1.572 416 Y CB -0.211 38.243 38.460 -0.011 0.000 1.237 416 Y HN 0.228 nan 8.280 nan 0.000 0.568 417 D N 3.044 123.162 120.400 -0.470 0.000 2.697 417 D HA -0.220 4.420 4.640 0.000 0.000 0.235 417 D C -1.090 175.163 176.300 -0.078 0.000 1.167 417 D CA 0.773 54.633 54.000 -0.234 0.000 0.656 417 D CB -0.471 40.198 40.800 -0.219 0.000 1.025 417 D HN 0.374 nan 8.370 nan 0.000 0.419 418 K N -0.152 120.219 120.400 -0.048 0.000 2.267 418 K HA 0.515 4.835 4.320 0.000 0.000 0.246 418 K C -0.264 176.374 176.600 0.062 0.000 0.954 418 K CA -0.620 55.655 56.287 -0.020 0.000 0.824 418 K CB 1.726 34.178 32.500 -0.079 0.000 1.167 418 K HN 0.115 nan 8.250 nan 0.000 0.431 419 C N 4.098 123.470 119.300 0.120 0.000 2.281 419 C HA 0.321 4.781 4.460 0.000 0.000 0.336 419 C C -1.560 173.630 174.990 0.333 0.000 1.217 419 C CA -1.150 58.017 59.018 0.248 0.000 1.730 419 C CB -0.130 27.762 27.740 0.255 0.000 2.338 419 C HN 0.519 nan 8.230 nan 0.000 0.521 420 P HA 0.431 nan 4.420 nan 0.000 0.278 420 P C -0.961 176.575 177.300 0.393 0.000 1.266 420 P CA -0.154 63.159 63.100 0.356 0.000 0.807 420 P CB 1.106 32.947 31.700 0.234 0.000 1.094 421 A N 1.263 124.277 122.820 0.324 0.000 2.288 421 A HA 0.601 4.921 4.320 0.000 0.000 0.320 421 A C -0.881 176.759 177.584 0.093 0.000 1.217 421 A CA -0.587 51.515 52.037 0.107 0.000 0.840 421 A CB 0.152 19.097 19.000 -0.092 0.000 1.179 421 A HN 0.543 nan 8.150 nan 0.000 0.504 422 L N 2.281 123.555 121.223 0.086 0.000 2.362 422 L HA 0.895 5.235 4.340 0.000 0.000 0.271 422 L C -0.190 176.691 176.870 0.019 0.000 1.002 422 L CA -0.077 54.792 54.840 0.048 0.000 0.818 422 L CB 1.989 44.109 42.059 0.102 0.000 1.298 422 L HN 0.939 nan 8.230 nan 0.000 0.420 423 A N 3.848 126.666 122.820 -0.004 0.000 2.408 423 A HA 0.940 5.260 4.320 0.000 0.000 0.295 423 A C -1.309 176.280 177.584 0.008 0.000 1.040 423 A CA 0.034 52.086 52.037 0.025 0.000 0.707 423 A CB 1.386 20.412 19.000 0.043 0.000 1.235 423 A HN 1.144 nan 8.150 nan 0.000 0.418 424 A N 1.771 124.619 122.820 0.046 0.000 2.422 424 A HA 0.808 5.128 4.320 0.000 0.000 0.302 424 A C -1.059 176.580 177.584 0.090 0.000 1.041 424 A CA -0.509 51.549 52.037 0.033 0.000 0.708 424 A CB 1.514 20.526 19.000 0.020 0.000 1.257 424 A HN 1.421 nan 8.150 nan 0.000 0.414 425 V N 1.242 121.213 119.914 0.096 0.000 2.876 425 V HA 0.899 5.019 4.120 0.000 0.000 0.312 425 V C 0.794 176.954 176.094 0.110 0.000 1.085 425 V CA 0.543 62.911 62.300 0.113 0.000 0.945 425 V CB 1.245 33.117 31.823 0.083 0.000 1.017 425 V HN 2.472 nan 8.190 nan 0.000 0.428 426 G N 4.324 113.180 108.800 0.094 0.000 2.466 426 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 426 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 426 G C -2.716 172.228 174.900 0.072 0.000 1.237 426 G CA -0.123 45.030 45.100 0.088 0.000 0.954 426 G HN 0.681 nan 8.290 nan 0.000 0.580 427 P HA 0.295 nan 4.420 nan 0.000 0.220 427 P C 1.011 178.348 177.300 0.061 0.000 1.806 427 P CA 0.011 63.147 63.100 0.058 0.000 0.976 427 P CB -1.054 30.680 31.700 0.057 0.000 1.952 428 I N -2.472 118.134 120.570 0.059 0.000 3.752 428 I HA 0.163 4.333 4.170 0.000 0.000 0.313 428 I C 1.536 177.683 176.117 0.050 0.000 1.304 428 I CA -0.147 61.189 61.300 0.059 0.000 1.171 428 I CB -0.527 37.507 38.000 0.057 0.000 1.038 428 I HN 0.016 nan 8.210 nan 0.000 0.427 429 E N 1.688 121.914 120.200 0.042 0.000 2.085 429 E HA -0.306 4.044 4.350 0.000 0.000 0.194 429 E C 2.094 178.713 176.600 0.031 0.000 0.994 429 E CA 1.496 57.916 56.400 0.033 0.000 0.801 429 E CB -0.012 29.704 29.700 0.026 0.000 0.743 429 E HN 0.766 nan 8.360 nan 0.000 0.453 430 Q N 0.502 120.322 119.800 0.033 0.000 2.020 430 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 430 Q C 1.115 177.135 176.000 0.033 0.000 0.982 430 Q CA 0.949 56.767 55.803 0.026 0.000 0.838 430 Q CB -0.183 28.568 28.738 0.022 0.000 0.899 430 Q HN 0.338 nan 8.270 nan 0.000 0.423 431 L N 1.015 122.272 121.223 0.057 0.000 2.485 431 L HA 0.324 4.664 4.340 0.000 0.000 0.275 431 L C -0.869 176.032 176.870 0.051 0.000 1.207 431 L CA 0.242 55.123 54.840 0.069 0.000 0.855 431 L CB 0.560 42.682 42.059 0.105 0.000 1.114 431 L HN 0.294 nan 8.230 nan 0.000 0.485 432 L N 2.893 124.141 121.223 0.043 0.000 3.020 432 L HA 0.334 4.674 4.340 0.000 0.000 0.273 432 L C -1.577 175.313 176.870 0.034 0.000 1.018 432 L CA -0.641 54.222 54.840 0.038 0.000 0.950 432 L CB 1.568 43.646 42.059 0.031 0.000 1.510 432 L HN 0.941 nan 8.230 nan 0.000 0.404 433 D N 0.763 121.192 120.400 0.048 0.000 5.581 433 D HA -0.284 4.356 4.640 0.000 0.000 0.244 433 D C 0.121 176.458 176.300 0.060 0.000 1.377 433 D CA 1.214 55.251 54.000 0.062 0.000 1.413 433 D CB -0.078 40.748 40.800 0.044 0.000 0.741 433 D HN 0.560 nan 8.370 nan 0.000 0.393 434 Y N 4.893 125.204 120.300 0.019 0.000 2.114 434 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 434 Y C 2.092 178.011 175.900 0.031 0.000 1.165 434 Y CA 2.436 60.549 58.100 0.022 0.000 1.148 434 Y CB -0.189 38.279 38.460 0.015 0.000 0.972 434 Y HN 0.508 nan 8.280 nan 0.000 0.504 435 N N 0.170 118.933 118.700 0.104 0.000 2.018 435 N HA -0.208 4.532 4.740 0.000 0.000 0.196 435 N C 1.880 177.371 175.510 -0.032 0.000 1.043 435 N CA 1.613 54.698 53.050 0.059 0.000 0.856 435 N CB -0.377 38.166 38.487 0.093 0.000 1.042 435 N HN 0.293 nan 8.380 nan 0.000 0.423 436 R N 0.977 121.465 120.500 -0.021 0.000 2.117 436 R HA -0.058 4.282 4.340 0.000 0.000 0.243 436 R C 2.242 178.495 176.300 -0.078 0.000 1.143 436 R CA 0.730 56.811 56.100 -0.031 0.000 0.968 436 R CB -0.865 29.430 30.300 -0.009 0.000 0.863 436 R HN 0.438 nan 8.270 nan 0.000 0.444 437 I N -0.080 120.407 120.570 -0.140 0.000 2.500 437 I HA -0.142 4.028 4.170 0.000 0.000 0.252 437 I C 2.466 178.436 176.117 -0.245 0.000 1.142 437 I CA 0.579 61.769 61.300 -0.183 0.000 1.451 437 I CB -0.194 37.667 38.000 -0.231 0.000 1.093 437 I HN -0.012 nan 8.210 nan 0.000 0.430 438 R N 1.321 121.623 120.500 -0.330 0.000 2.092 438 R HA -0.070 4.270 4.340 0.000 0.000 0.231 438 R C 2.097 178.350 176.300 -0.078 0.000 1.119 438 R CA 1.646 57.613 56.100 -0.221 0.000 0.970 438 R CB -0.569 29.659 30.300 -0.120 0.000 0.864 438 R HN 0.112 nan 8.270 nan 0.000 0.440 439 S N -0.689 114.945 115.700 -0.110 0.000 2.481 439 S HA 0.038 4.508 4.470 0.000 0.000 0.231 439 S C 1.546 175.833 174.600 -0.522 0.000 0.996 439 S CA 0.861 58.884 58.200 -0.294 0.000 0.942 439 S CB 0.045 63.138 63.200 -0.179 0.000 0.768 439 S HN 0.646 nan 8.310 nan 0.000 0.520 440 G N 0.748 109.392 108.800 -0.260 0.000 2.848 440 G HA2 -0.030 3.930 3.960 0.000 0.000 0.208 440 G HA3 -0.030 3.930 3.960 0.000 0.000 0.208 440 G C 1.001 175.812 174.900 -0.150 0.000 1.152 440 G CA 0.148 45.127 45.100 -0.201 0.000 0.789 440 G HN 0.349 nan 8.290 nan 0.000 0.531 441 M N 0.086 119.592 119.600 -0.157 0.000 2.561 441 M HA 0.269 4.749 4.480 0.000 0.000 0.238 441 M C -0.211 175.979 176.300 -0.184 0.000 1.131 441 M CA -0.153 55.111 55.300 -0.059 0.000 1.046 441 M CB -0.987 31.615 32.600 0.003 0.000 1.532 441 M HN 0.468 nan 8.290 nan 0.000 0.497 442 Y N -3.700 116.482 120.300 -0.197 0.000 2.513 442 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 442 Y C -0.895 175.164 175.900 0.265 0.000 1.055 442 Y CA -2.330 55.589 58.100 -0.302 0.000 1.020 442 Y CB 0.215 38.371 38.460 -0.507 0.000 1.301 442 Y HN 0.273 nan 8.280 nan 0.000 0.453 443 W N 3.557 125.143 121.300 0.475 0.000 3.093 443 W HA -0.051 4.609 4.660 0.000 0.000 0.454 443 W C -0.776 175.835 176.519 0.152 0.000 1.837 443 W CA 0.154 57.697 57.345 0.330 0.000 0.463 443 W CB -0.830 28.794 29.460 0.273 0.000 2.860 443 W HN 1.029 nan 8.180 nan 0.000 0.425 444 I N 0.000 120.725 120.570 0.258 0.000 2.984 444 I HA 0.000 4.170 4.170 0.000 0.000 0.288 444 I CA 0.000 61.245 61.300 -0.093 0.000 1.566 444 I CB 0.000 38.008 38.000 0.013 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494