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 2cu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTYALVMAG GRGERLWPLS REDRPKPFLP LFEGKTLLEA TLERLAPLVP DATA SEQUENCE PERTLLAVRR DQEAVARPYA DGIRLLLEPL GRDTAGAVLL GVAEALKEGA DATA SEQUENCE ERLLVLPADH YVGDDEAYRE ALATMLEAAE EGFVVALGLR PTRPETEYGY DATA SEQUENCE IRLGPREGAW YRGEGFVEKP SYAEALEYIR KGYVWNGGVF AFAPATMAEL DATA SEQUENCE FRRHLPSHHE ALERLLAGAS LEEVYAGLPK ISIDYGVMEK AERVRVVLGR DATA SEQUENCE FPWDDVGNWR ALERVFSQDP HENVVLGEGR HVALDTFGCV VYADRGVVAT DATA SEQUENCE LGVSGLVVAK VGDEVLVVPK DWAREVREVV KRLEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 1.709 122.131 120.400 0.038 0.000 2.294 2 K HA 0.344 4.663 4.320 -0.002 0.000 0.288 2 K C -1.319 175.339 176.600 0.097 0.000 1.072 2 K CA 0.460 56.789 56.287 0.071 0.000 0.960 2 K CB 0.308 32.866 32.500 0.096 0.000 1.043 2 K HN 0.563 nan 8.250 nan 0.000 0.455 3 T N 3.910 118.506 114.554 0.069 0.000 2.797 3 T HA 0.280 4.628 4.350 -0.002 0.000 0.279 3 T C -1.181 173.564 174.700 0.074 0.000 0.991 3 T CA -0.422 61.716 62.100 0.064 0.000 0.979 3 T CB 0.427 69.292 68.868 -0.005 0.000 0.943 3 T HN 0.290 nan 8.240 nan 0.000 0.444 4 Y N 1.204 121.470 120.300 -0.055 0.000 2.496 4 Y HA 0.660 5.209 4.550 -0.002 0.000 0.331 4 Y C 0.195 176.060 175.900 -0.059 0.000 1.140 4 Y CA -1.082 56.992 58.100 -0.043 0.000 1.166 4 Y CB 1.578 40.019 38.460 -0.032 0.000 1.249 4 Y HN 0.755 nan 8.280 nan 0.000 0.479 5 A N 2.882 125.725 122.820 0.038 0.000 2.356 5 A HA 0.646 4.965 4.320 -0.002 0.000 0.310 5 A C -2.038 175.576 177.584 0.050 0.000 1.075 5 A CA -0.635 51.410 52.037 0.014 0.000 0.746 5 A CB 0.924 19.910 19.000 -0.023 0.000 1.221 5 A HN 0.629 nan 8.150 nan 0.000 0.443 6 L N 3.673 124.926 121.223 0.052 0.000 2.280 6 L HA 0.638 4.976 4.340 -0.002 0.000 0.287 6 L C -1.036 175.865 176.870 0.052 0.000 1.023 6 L CA -0.181 54.702 54.840 0.071 0.000 0.819 6 L CB 1.511 43.629 42.059 0.098 0.000 1.212 6 L HN 0.375 nan 8.230 nan 0.000 0.420 7 V N 6.862 126.796 119.914 0.033 0.000 2.318 7 V HA 0.351 4.470 4.120 -0.002 0.000 0.271 7 V C 0.355 176.448 176.094 -0.002 0.000 1.030 7 V CA -0.357 61.943 62.300 0.001 0.000 0.844 7 V CB 0.988 32.793 31.823 -0.029 0.000 1.015 7 V HN 0.760 nan 8.190 nan 0.000 0.460 8 M N 4.762 124.364 119.600 0.003 0.000 2.108 8 M HA 0.509 4.988 4.480 -0.002 0.000 0.347 8 M C 0.246 176.520 176.300 -0.043 0.000 1.326 8 M CA 0.026 55.333 55.300 0.011 0.000 1.126 8 M CB 0.999 33.627 32.600 0.047 0.000 1.606 8 M HN 0.639 nan 8.290 nan 0.000 0.462 9 A N 3.450 126.247 122.820 -0.039 0.000 2.249 9 A HA 0.885 5.204 4.320 -0.002 0.000 0.314 9 A C 0.189 177.774 177.584 0.001 0.000 1.290 9 A CA -0.316 51.667 52.037 -0.090 0.000 0.893 9 A CB 0.611 19.534 19.000 -0.127 0.000 1.165 9 A HN 0.946 nan 8.150 nan 0.000 0.530 10 G N 0.110 108.902 108.800 -0.014 0.000 2.619 10 G HA2 0.768 4.727 3.960 -0.002 0.000 0.305 10 G HA3 0.768 4.727 3.960 -0.002 0.000 0.305 10 G C -0.083 174.835 174.900 0.030 0.000 1.330 10 G CA 0.089 45.215 45.100 0.043 0.000 0.789 10 G HN 2.302 nan 8.290 nan 0.000 0.487 11 G N -0.956 107.873 108.800 0.049 0.000 3.409 11 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.686 11 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.686 11 G C 0.549 175.474 174.900 0.043 0.000 1.017 11 G CA 0.360 45.483 45.100 0.039 0.000 0.854 11 G HN 0.838 nan 8.290 nan 0.000 0.508 12 R N 1.923 122.447 120.500 0.041 0.000 2.120 12 R HA 0.195 4.534 4.340 -0.002 0.000 0.234 12 R C 2.124 178.438 176.300 0.024 0.000 1.123 12 R CA 1.124 57.249 56.100 0.042 0.000 0.975 12 R CB -0.024 30.300 30.300 0.040 0.000 0.866 12 R HN 2.228 nan 8.270 nan 0.000 0.446 13 G N 1.707 110.508 108.800 0.002 0.000 2.298 13 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.287 13 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.287 13 G C 0.285 175.173 174.900 -0.021 0.000 1.075 13 G CA 0.493 45.570 45.100 -0.039 0.000 0.960 13 G HN 0.467 nan 8.290 nan 0.000 0.502 14 E N -0.731 119.477 120.200 0.012 0.000 2.204 14 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 14 E C 2.521 179.158 176.600 0.062 0.000 0.989 14 E CA 0.861 57.293 56.400 0.053 0.000 0.824 14 E CB 0.016 29.730 29.700 0.024 0.000 0.756 14 E HN 0.649 nan 8.360 nan 0.000 0.477 15 R N 0.365 120.862 120.500 -0.005 0.000 2.280 15 R HA 0.025 4.364 4.340 -0.002 0.000 0.207 15 R C 1.453 177.707 176.300 -0.076 0.000 1.043 15 R CA 0.475 56.568 56.100 -0.013 0.000 1.006 15 R CB 0.063 30.330 30.300 -0.054 0.000 0.885 15 R HN 0.140 nan 8.270 nan 0.000 0.467 16 L N -0.224 120.890 121.223 -0.182 0.000 2.791 16 L HA 0.167 4.505 4.340 -0.002 0.000 0.239 16 L C 0.010 176.895 176.870 0.025 0.000 1.203 16 L CA -0.676 53.853 54.840 -0.518 0.000 1.002 16 L CB -0.063 41.570 42.059 -0.710 0.000 1.295 16 L HN 0.213 nan 8.230 nan 0.000 0.504 17 W N 3.592 124.965 121.300 0.123 0.000 2.158 17 W HA 0.115 4.774 4.660 -0.002 0.000 0.339 17 W C -1.471 175.259 176.519 0.353 0.000 1.294 17 W CA -1.045 56.398 57.345 0.162 0.000 1.231 17 W CB 0.845 30.359 29.460 0.089 0.000 1.143 17 W HN -0.153 nan 8.180 nan 0.000 0.571 18 P HA -0.120 nan 4.420 nan 0.000 0.249 18 P C 1.270 178.242 177.300 -0.545 0.000 1.229 18 P CA 0.562 62.812 63.100 -1.417 0.000 0.788 18 P CB 0.356 31.067 31.700 -1.648 0.000 1.072 19 L N 1.037 122.133 121.223 -0.212 0.000 2.056 19 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 19 L C 1.086 177.857 176.870 -0.164 0.000 1.078 19 L CA 1.323 56.034 54.840 -0.214 0.000 0.749 19 L CB -1.082 40.796 42.059 -0.301 0.000 0.901 19 L HN -0.055 nan 8.230 nan 0.000 0.433 20 S N 0.170 115.797 115.700 -0.121 0.000 2.592 20 S HA 0.442 4.911 4.470 -0.002 0.000 0.271 20 S C 0.151 174.752 174.600 0.002 0.000 1.326 20 S CA -0.680 57.492 58.200 -0.046 0.000 1.024 20 S CB 1.205 64.393 63.200 -0.019 0.000 0.921 20 S HN 0.327 nan 8.310 nan 0.000 0.527 21 R N 0.026 120.541 120.500 0.026 0.000 2.867 21 R HA 0.348 4.686 4.340 -0.002 0.000 0.268 21 R C 0.922 177.253 176.300 0.051 0.000 1.014 21 R CA -0.891 55.233 56.100 0.039 0.000 0.946 21 R CB 1.140 31.448 30.300 0.014 0.000 1.208 21 R HN 0.778 nan 8.270 nan 0.000 0.477 22 E N 1.215 121.446 120.200 0.051 0.000 2.058 22 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 22 E C 0.466 177.079 176.600 0.021 0.000 0.997 22 E CA 1.928 58.352 56.400 0.040 0.000 0.801 22 E CB 0.170 29.892 29.700 0.036 0.000 0.746 22 E HN 0.560 nan 8.360 nan 0.000 0.450 23 D N -0.938 119.465 120.400 0.005 0.000 2.342 23 D HA 0.016 4.655 4.640 -0.002 0.000 0.221 23 D C 0.128 176.399 176.300 -0.048 0.000 1.101 23 D CA -0.036 53.948 54.000 -0.026 0.000 0.837 23 D CB -0.045 40.736 40.800 -0.032 0.000 0.938 23 D HN -0.169 nan 8.370 nan 0.000 0.508 24 R N 0.853 121.352 120.500 -0.002 0.000 2.607 24 R HA 0.390 4.729 4.340 -0.002 0.000 0.278 24 R C -2.779 173.586 176.300 0.110 0.000 1.637 24 R CA -1.838 54.280 56.100 0.030 0.000 1.325 24 R CB 1.233 31.551 30.300 0.031 0.000 1.211 24 R HN -0.023 nan 8.270 nan 0.000 0.565 25 P HA 0.059 nan 4.420 nan 0.000 0.273 25 P C 0.166 177.580 177.300 0.190 0.000 1.250 25 P CA -0.410 62.819 63.100 0.215 0.000 0.793 25 P CB 0.908 32.774 31.700 0.276 0.000 1.011 26 K N 1.772 122.205 120.400 0.055 0.000 2.044 26 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 26 K C -0.923 175.620 176.600 -0.095 0.000 1.049 26 K CA 2.296 58.560 56.287 -0.037 0.000 0.927 26 K CB -1.755 30.710 32.500 -0.058 0.000 0.713 26 K HN 0.328 nan 8.250 nan 0.000 0.443 27 P HA -0.117 nan 4.420 nan 0.000 0.223 27 P C 0.053 176.987 177.300 -0.610 0.000 1.144 27 P CA 1.126 63.921 63.100 -0.508 0.000 0.783 27 P CB 0.007 31.215 31.700 -0.819 0.000 0.771 28 F N -1.352 118.570 119.950 -0.047 0.000 2.684 28 F HA 0.242 4.768 4.527 -0.002 0.000 0.298 28 F C 0.815 176.625 175.800 0.016 0.000 1.120 28 F CA -0.371 57.632 58.000 0.005 0.000 1.332 28 F CB -0.331 38.689 39.000 0.034 0.000 0.986 28 F HN -0.252 nan 8.300 nan 0.000 0.524 29 L N 3.357 124.626 121.223 0.077 0.000 2.289 29 L HA 0.396 4.735 4.340 -0.002 0.000 0.285 29 L C -2.246 174.640 176.870 0.026 0.000 1.049 29 L CA -2.108 52.746 54.840 0.023 0.000 0.804 29 L CB 1.088 43.096 42.059 -0.085 0.000 1.195 29 L HN -0.193 nan 8.230 nan 0.000 0.428 30 P HA 0.172 nan 4.420 nan 0.000 0.273 30 P C -0.189 177.176 177.300 0.108 0.000 1.319 30 P CA 0.119 63.278 63.100 0.099 0.000 0.885 30 P CB 1.034 32.811 31.700 0.128 0.000 1.015 31 L N 2.713 123.943 121.223 0.012 0.000 3.194 31 L HA 0.368 4.707 4.340 -0.002 0.000 0.183 31 L C 0.596 177.364 176.870 -0.171 0.000 1.359 31 L CA -0.188 54.555 54.840 -0.162 0.000 1.759 31 L CB -0.270 41.509 42.059 -0.466 0.000 1.854 31 L HN 0.029 nan 8.230 nan 0.000 0.906 32 F N 1.464 121.503 119.950 0.148 0.000 2.467 32 F HA 0.141 4.666 4.527 -0.002 0.000 0.362 32 F C 0.974 176.833 175.800 0.098 0.000 1.090 32 F CA -0.194 57.884 58.000 0.130 0.000 1.202 32 F CB 0.205 39.276 39.000 0.118 0.000 1.113 32 F HN 0.301 nan 8.300 nan 0.000 0.541 33 E N 1.241 121.584 120.200 0.238 0.000 3.496 33 E HA -0.277 4.072 4.350 -0.002 0.000 0.300 33 E C 1.330 177.993 176.600 0.106 0.000 0.877 33 E CA 0.625 57.109 56.400 0.141 0.000 1.050 33 E CB -1.388 28.391 29.700 0.132 0.000 1.532 33 E HN 1.179 nan 8.360 nan 0.000 0.447 34 G N 0.308 109.170 108.800 0.103 0.000 2.179 34 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 34 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 34 G C 0.171 175.125 174.900 0.090 0.000 0.977 34 G CA 0.788 45.936 45.100 0.079 0.000 0.641 34 G HN 0.188 nan 8.290 nan 0.000 0.533 35 K N 1.467 121.933 120.400 0.110 0.000 2.144 35 K HA 0.489 4.808 4.320 -0.002 0.000 0.270 35 K C 1.084 177.750 176.600 0.111 0.000 1.005 35 K CA 0.227 56.581 56.287 0.112 0.000 0.932 35 K CB 0.912 33.483 32.500 0.117 0.000 1.021 35 K HN 0.354 nan 8.250 nan 0.000 0.462 36 T N -0.580 114.045 114.554 0.119 0.000 2.898 36 T HA 0.128 4.476 4.350 -0.002 0.000 0.301 36 T C 1.557 176.280 174.700 0.038 0.000 1.049 36 T CA -0.511 61.640 62.100 0.085 0.000 1.095 36 T CB 0.463 69.413 68.868 0.137 0.000 0.976 36 T HN 0.471 nan 8.240 nan 0.000 0.539 37 L N 1.381 122.595 121.223 -0.015 0.000 2.131 37 L HA -0.006 4.332 4.340 -0.002 0.000 0.210 37 L C 2.489 179.287 176.870 -0.119 0.000 1.092 37 L CA 0.714 55.542 54.840 -0.020 0.000 0.759 37 L CB -0.680 41.371 42.059 -0.013 0.000 0.903 37 L HN 0.614 nan 8.230 nan 0.000 0.435 38 L N 0.010 121.083 121.223 -0.249 0.000 2.056 38 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 38 L C 2.399 179.158 176.870 -0.186 0.000 1.078 38 L CA 1.719 56.343 54.840 -0.360 0.000 0.749 38 L CB -0.550 41.048 42.059 -0.768 0.000 0.901 38 L HN 0.248 nan 8.230 nan 0.000 0.433 39 E N -0.466 119.719 120.200 -0.024 0.000 2.038 39 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 39 E C 2.088 178.708 176.600 0.033 0.000 1.000 39 E CA 1.356 57.837 56.400 0.136 0.000 0.803 39 E CB -0.210 29.611 29.700 0.202 0.000 0.750 39 E HN 0.623 nan 8.360 nan 0.000 0.448 40 A N 0.068 122.887 122.820 -0.002 0.000 1.972 40 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 40 A C 2.332 179.839 177.584 -0.127 0.000 1.169 40 A CA 1.899 53.908 52.037 -0.048 0.000 0.635 40 A CB -0.757 18.225 19.000 -0.029 0.000 0.810 40 A HN 0.318 nan 8.150 nan 0.000 0.446 41 T N 0.585 115.054 114.554 -0.142 0.000 2.737 41 T HA -0.076 4.272 4.350 -0.002 0.000 0.265 41 T C 1.814 176.428 174.700 -0.142 0.000 1.038 41 T CA 1.497 63.482 62.100 -0.192 0.000 1.144 41 T CB -0.391 68.373 68.868 -0.173 0.000 0.866 41 T HN 0.390 nan 8.240 nan 0.000 0.434 42 L N 0.795 121.967 121.223 -0.085 0.000 2.046 42 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 42 L C 2.790 179.637 176.870 -0.039 0.000 1.077 42 L CA 1.485 56.301 54.840 -0.041 0.000 0.747 42 L CB -0.569 41.501 42.059 0.018 0.000 0.896 42 L HN 0.368 nan 8.230 nan 0.000 0.432 43 E N 0.793 120.969 120.200 -0.041 0.000 2.077 43 E HA -0.276 4.073 4.350 -0.002 0.000 0.193 43 E C 2.379 178.937 176.600 -0.070 0.000 0.989 43 E CA 1.088 57.464 56.400 -0.041 0.000 0.800 43 E CB 0.018 29.699 29.700 -0.032 0.000 0.746 43 E HN 0.315 nan 8.360 nan 0.000 0.452 44 R N 0.124 120.549 120.500 -0.124 0.000 2.115 44 R HA -0.123 4.216 4.340 -0.002 0.000 0.230 44 R C 2.331 178.571 176.300 -0.100 0.000 1.111 44 R CA 1.023 57.020 56.100 -0.172 0.000 0.976 44 R CB -0.103 29.977 30.300 -0.366 0.000 0.870 44 R HN 0.278 nan 8.270 nan 0.000 0.445 45 L N 0.366 121.544 121.223 -0.076 0.000 2.249 45 L HA 0.207 4.546 4.340 -0.002 0.000 0.207 45 L C 2.181 179.040 176.870 -0.019 0.000 1.090 45 L CA 1.556 56.386 54.840 -0.017 0.000 0.802 45 L CB -0.349 41.701 42.059 -0.015 0.000 0.947 45 L HN 0.188 nan 8.230 nan 0.000 0.453 46 A N 0.830 123.633 122.820 -0.028 0.000 1.896 46 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 46 A C 0.098 177.668 177.584 -0.024 0.000 1.206 46 A CA 2.517 54.538 52.037 -0.026 0.000 0.647 46 A CB -2.230 16.757 19.000 -0.022 0.000 0.828 46 A HN 0.447 nan 8.150 nan 0.000 0.455 47 P HA -0.095 nan 4.420 nan 0.000 0.219 47 P C 1.456 178.749 177.300 -0.013 0.000 1.146 47 P CA 0.899 63.991 63.100 -0.014 0.000 0.808 47 P CB 0.042 31.735 31.700 -0.011 0.000 0.779 48 L N -1.801 119.417 121.223 -0.010 0.000 2.200 48 L HA 0.139 4.478 4.340 -0.002 0.000 0.200 48 L C 0.346 177.200 176.870 -0.026 0.000 1.072 48 L CA 1.255 56.088 54.840 -0.011 0.000 0.787 48 L CB 0.126 42.187 42.059 0.003 0.000 0.957 48 L HN -0.332 nan 8.230 nan 0.000 0.459 49 V N 2.459 122.353 119.914 -0.035 0.000 2.443 49 V HA 0.418 4.537 4.120 -0.002 0.000 0.293 49 V C -2.325 173.726 176.094 -0.073 0.000 1.021 49 V CA -1.603 60.660 62.300 -0.063 0.000 0.848 49 V CB 1.193 32.974 31.823 -0.069 0.000 0.998 49 V HN 0.124 nan 8.190 nan 0.000 0.424 50 P HA 0.165 nan 4.420 nan 0.000 0.270 50 P C -2.345 174.897 177.300 -0.096 0.000 1.223 50 P CA -1.200 61.851 63.100 -0.080 0.000 0.785 50 P CB 0.621 32.273 31.700 -0.081 0.000 0.923 51 P HA -0.176 nan 4.420 nan 0.000 0.215 51 P C 1.297 178.553 177.300 -0.074 0.000 1.153 51 P CA 1.677 64.746 63.100 -0.052 0.000 0.853 51 P CB -0.141 31.546 31.700 -0.022 0.000 0.788 52 E N -0.308 119.842 120.200 -0.083 0.000 2.130 52 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 52 E C 1.509 177.994 176.600 -0.193 0.000 0.998 52 E CA 1.060 57.406 56.400 -0.091 0.000 0.806 52 E CB -0.566 29.091 29.700 -0.073 0.000 0.738 52 E HN 0.285 nan 8.360 nan 0.000 0.459 53 R N 0.467 120.763 120.500 -0.341 0.000 2.480 53 R HA 0.186 4.525 4.340 -0.002 0.000 0.277 53 R C -0.350 175.621 176.300 -0.549 0.000 1.008 53 R CA 0.076 55.690 56.100 -0.811 0.000 1.090 53 R CB 0.573 30.363 30.300 -0.851 0.000 1.234 53 R HN -0.033 nan 8.270 nan 0.000 0.549 54 T N 1.432 115.855 114.554 -0.219 0.000 2.797 54 T HA 0.456 4.805 4.350 -0.002 0.000 0.279 54 T C -0.325 174.381 174.700 0.010 0.000 0.991 54 T CA -0.473 61.579 62.100 -0.081 0.000 0.979 54 T CB 1.669 70.503 68.868 -0.056 0.000 0.943 54 T HN 0.036 nan 8.240 nan 0.000 0.444 55 L N 3.654 124.913 121.223 0.060 0.000 2.313 55 L HA 0.572 4.911 4.340 -0.002 0.000 0.283 55 L C -0.720 176.184 176.870 0.056 0.000 1.013 55 L CA -1.086 53.804 54.840 0.083 0.000 0.816 55 L CB 1.416 43.550 42.059 0.126 0.000 1.236 55 L HN 0.366 nan 8.230 nan 0.000 0.419 56 L N 3.969 125.222 121.223 0.051 0.000 2.283 56 L HA 0.634 4.973 4.340 -0.002 0.000 0.281 56 L C 0.176 177.075 176.870 0.048 0.000 1.033 56 L CA -0.186 54.677 54.840 0.039 0.000 0.848 56 L CB 0.998 43.083 42.059 0.043 0.000 1.226 56 L HN 0.662 nan 8.230 nan 0.000 0.429 57 A N 5.672 128.520 122.820 0.045 0.000 2.309 57 A HA 0.675 4.994 4.320 -0.002 0.000 0.290 57 A C -0.434 177.184 177.584 0.057 0.000 1.206 57 A CA 0.096 52.164 52.037 0.051 0.000 0.850 57 A CB 0.309 19.348 19.000 0.065 0.000 1.118 57 A HN 1.137 nan 8.150 nan 0.000 0.523 58 V N 0.535 120.486 119.914 0.061 0.000 3.188 58 V HA 0.668 4.787 4.120 -0.002 0.000 0.305 58 V C -0.324 175.801 176.094 0.052 0.000 1.232 58 V CA -1.508 60.844 62.300 0.086 0.000 1.043 58 V CB 1.510 33.417 31.823 0.140 0.000 1.068 58 V HN 0.842 nan 8.190 nan 0.000 0.439 59 R N 1.020 121.557 120.500 0.062 0.000 2.734 59 R HA 0.238 4.577 4.340 -0.002 0.000 0.266 59 R C 1.484 177.789 176.300 0.009 0.000 1.044 59 R CA 0.460 56.581 56.100 0.034 0.000 1.128 59 R CB 0.184 30.513 30.300 0.049 0.000 1.010 59 R HN 0.976 nan 8.270 nan 0.000 0.461 60 R N 1.453 121.947 120.500 -0.010 0.000 2.105 60 R HA -0.170 4.168 4.340 -0.002 0.000 0.239 60 R C 0.684 176.977 176.300 -0.013 0.000 1.135 60 R CA 2.314 58.403 56.100 -0.019 0.000 0.967 60 R CB -0.086 30.197 30.300 -0.028 0.000 0.861 60 R HN 0.666 nan 8.270 nan 0.000 0.442 61 D N -0.845 119.551 120.400 -0.006 0.000 2.363 61 D HA -0.098 4.541 4.640 -0.002 0.000 0.226 61 D C 0.992 177.277 176.300 -0.026 0.000 1.020 61 D CA 0.411 54.405 54.000 -0.011 0.000 0.892 61 D CB 0.124 40.923 40.800 -0.002 0.000 0.900 61 D HN 0.234 nan 8.370 nan 0.000 0.531 62 Q N -0.186 119.598 119.800 -0.028 0.000 2.198 62 Q HA 0.158 4.496 4.340 -0.002 0.000 0.209 62 Q C 1.309 177.258 176.000 -0.086 0.000 0.848 62 Q CA -0.090 55.670 55.803 -0.071 0.000 0.974 62 Q CB 0.277 28.989 28.738 -0.043 0.000 1.115 62 Q HN 0.394 nan 8.270 nan 0.000 0.494 63 E N -0.127 120.047 120.200 -0.043 0.000 2.118 63 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 63 E C 1.529 178.104 176.600 -0.043 0.000 0.992 63 E CA 1.177 57.562 56.400 -0.026 0.000 0.804 63 E CB 0.087 29.778 29.700 -0.015 0.000 0.741 63 E HN 0.476 nan 8.360 nan 0.000 0.458 64 A N 0.643 123.425 122.820 -0.064 0.000 1.851 64 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 64 A C 2.413 179.941 177.584 -0.094 0.000 1.195 64 A CA 1.706 53.704 52.037 -0.066 0.000 0.622 64 A CB -1.069 17.891 19.000 -0.067 0.000 0.831 64 A HN 0.305 nan 8.150 nan 0.000 0.444 65 V N -0.602 119.200 119.914 -0.186 0.000 2.759 65 V HA -0.010 4.109 4.120 -0.002 0.000 0.256 65 V C 2.489 178.455 176.094 -0.213 0.000 1.080 65 V CA 2.059 64.191 62.300 -0.281 0.000 1.101 65 V CB -0.402 31.096 31.823 -0.542 0.000 0.698 65 V HN 0.602 nan 8.190 nan 0.000 0.477 66 A N -0.283 122.455 122.820 -0.137 0.000 2.030 66 A HA 0.007 4.325 4.320 -0.002 0.000 0.215 66 A C 2.176 179.923 177.584 0.272 0.000 1.164 66 A CA 1.003 53.154 52.037 0.189 0.000 0.697 66 A CB -0.452 18.641 19.000 0.154 0.000 0.827 66 A HN 0.508 nan 8.150 nan 0.000 0.457 67 R N 0.562 121.125 120.500 0.106 0.000 2.091 67 R HA -0.100 4.239 4.340 -0.002 0.000 0.238 67 R C -1.067 175.276 176.300 0.072 0.000 1.136 67 R CA 2.107 58.255 56.100 0.079 0.000 0.959 67 R CB -1.332 28.983 30.300 0.025 0.000 0.856 67 R HN 0.372 nan 8.270 nan 0.000 0.437 68 P HA -0.175 nan 4.420 nan 0.000 0.218 68 P C 0.336 177.552 177.300 -0.141 0.000 1.146 68 P CA 1.389 64.427 63.100 -0.104 0.000 0.820 68 P CB -0.096 31.478 31.700 -0.210 0.000 0.778 69 Y N -0.621 119.717 120.300 0.063 0.000 2.475 69 Y HA 0.176 4.725 4.550 -0.002 0.000 0.289 69 Y C 1.816 177.741 175.900 0.042 0.000 1.121 69 Y CA 0.265 58.404 58.100 0.065 0.000 1.257 69 Y CB -0.858 37.668 38.460 0.111 0.000 1.026 69 Y HN -0.179 nan 8.280 nan 0.000 0.555 70 A N 0.706 123.630 122.820 0.174 0.000 3.046 70 A HA 0.019 4.337 4.320 -0.002 0.000 0.259 70 A C -0.275 177.345 177.584 0.060 0.000 1.843 70 A CA 0.100 52.200 52.037 0.106 0.000 1.451 70 A CB -0.997 18.054 19.000 0.086 0.000 1.025 70 A HN 0.158 nan 8.150 nan 0.000 0.625 71 D N 0.777 121.210 120.400 0.055 0.000 2.485 71 D HA 0.429 5.068 4.640 -0.002 0.000 0.229 71 D C 1.326 177.640 176.300 0.022 0.000 1.101 71 D CA 0.823 54.839 54.000 0.027 0.000 0.906 71 D CB 0.321 41.130 40.800 0.015 0.000 1.019 71 D HN 0.590 nan 8.370 nan 0.000 0.516 72 G N 4.157 112.967 108.800 0.017 0.000 2.458 72 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.237 72 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.237 72 G C 0.724 175.630 174.900 0.010 0.000 1.113 72 G CA 0.245 45.350 45.100 0.008 0.000 0.655 72 G HN 0.553 nan 8.290 nan 0.000 0.513 73 I N 2.285 122.868 120.570 0.022 0.000 2.648 73 I HA 0.224 4.392 4.170 -0.002 0.000 0.284 73 I C 1.064 177.207 176.117 0.043 0.000 1.153 73 I CA -0.050 61.268 61.300 0.029 0.000 1.426 73 I CB 0.500 38.530 38.000 0.050 0.000 1.381 73 I HN 0.173 nan 8.210 nan 0.000 0.571 74 R N 6.449 126.977 120.500 0.047 0.000 2.368 74 R HA 0.542 4.880 4.340 -0.002 0.000 0.302 74 R C -0.919 175.416 176.300 0.059 0.000 1.002 74 R CA -0.869 55.264 56.100 0.056 0.000 0.929 74 R CB 1.132 31.474 30.300 0.070 0.000 1.073 74 R HN 0.513 nan 8.270 nan 0.000 0.464 75 L N 4.078 125.333 121.223 0.053 0.000 2.331 75 L HA 0.293 4.632 4.340 -0.002 0.000 0.278 75 L C -0.179 176.712 176.870 0.036 0.000 1.106 75 L CA -0.345 54.525 54.840 0.051 0.000 0.824 75 L CB 0.698 42.786 42.059 0.048 0.000 1.142 75 L HN 0.437 nan 8.230 nan 0.000 0.443 76 L N 5.783 127.026 121.223 0.033 0.000 2.301 76 L HA 0.397 4.736 4.340 -0.002 0.000 0.278 76 L C -0.429 176.434 176.870 -0.011 0.000 1.022 76 L CA -0.453 54.394 54.840 0.012 0.000 0.854 76 L CB 1.194 43.269 42.059 0.027 0.000 1.226 76 L HN 0.481 nan 8.230 nan 0.000 0.429 77 L N 3.877 125.079 121.223 -0.035 0.000 2.315 77 L HA 0.229 4.568 4.340 -0.002 0.000 0.283 77 L C 0.326 177.114 176.870 -0.136 0.000 1.089 77 L CA -0.267 54.540 54.840 -0.056 0.000 0.833 77 L CB 0.488 42.521 42.059 -0.044 0.000 1.170 77 L HN 0.542 nan 8.230 nan 0.000 0.442 78 E N 5.980 126.096 120.200 -0.140 0.000 2.152 78 E HA 0.100 4.449 4.350 -0.002 0.000 0.285 78 E C -1.454 175.019 176.600 -0.212 0.000 1.043 78 E CA -1.666 54.562 56.400 -0.287 0.000 0.839 78 E CB 1.073 30.707 29.700 -0.110 0.000 1.069 78 E HN 0.409 nan 8.360 nan 0.000 0.399 79 P HA -0.146 nan 4.420 nan 0.000 0.218 79 P C 0.052 177.365 177.300 0.021 0.000 1.149 79 P CA 1.256 64.292 63.100 -0.108 0.000 0.817 79 P CB 0.645 32.282 31.700 -0.105 0.000 0.785 80 L N -2.601 118.705 121.223 0.138 0.000 2.341 80 L HA 0.588 4.927 4.340 -0.002 0.000 0.254 80 L C 0.446 177.476 176.870 0.266 0.000 1.040 80 L CA -1.422 53.539 54.840 0.202 0.000 0.837 80 L CB 1.804 43.998 42.059 0.225 0.000 1.425 80 L HN -0.233 nan 8.230 nan 0.000 0.414 81 G N 0.177 109.076 108.800 0.165 0.000 2.372 81 G HA2 0.396 4.355 3.960 -0.002 0.000 0.286 81 G HA3 0.396 4.355 3.960 -0.002 0.000 0.286 81 G C 0.041 175.012 174.900 0.118 0.000 1.153 81 G CA -0.031 45.159 45.100 0.149 0.000 0.985 81 G HN 0.469 nan 8.290 nan 0.000 0.429 82 R N 1.344 121.925 120.500 0.135 0.000 2.629 82 R HA 0.228 4.567 4.340 -0.002 0.000 0.408 82 R C 0.376 176.707 176.300 0.052 0.000 1.057 82 R CA -0.523 55.574 56.100 -0.005 0.000 1.119 82 R CB -0.412 29.693 30.300 -0.325 0.000 1.403 82 R HN 0.770 nan 8.270 nan 0.000 0.576 83 D N -2.166 118.289 120.400 0.091 0.000 4.160 83 D HA -0.226 4.413 4.640 -0.002 0.000 0.291 83 D C 0.786 177.158 176.300 0.119 0.000 2.226 83 D CA 1.881 55.937 54.000 0.093 0.000 1.157 83 D CB -0.418 40.425 40.800 0.072 0.000 1.020 83 D HN 0.240 nan 8.370 nan 0.000 1.219 84 T N -2.081 112.538 114.554 0.109 0.000 2.985 84 T HA 0.255 4.603 4.350 -0.002 0.000 0.266 84 T C 1.865 176.643 174.700 0.129 0.000 1.076 84 T CA 2.110 64.284 62.100 0.123 0.000 1.135 84 T CB -0.308 68.631 68.868 0.118 0.000 0.890 84 T HN 0.617 nan 8.240 nan 0.000 0.480 85 A N 1.750 124.623 122.820 0.088 0.000 1.933 85 A HA 0.229 4.548 4.320 -0.002 0.000 0.218 85 A C 2.646 180.369 177.584 0.232 0.000 1.175 85 A CA 1.661 53.741 52.037 0.071 0.000 0.628 85 A CB -1.560 17.353 19.000 -0.144 0.000 0.814 85 A HN 0.614 nan 8.150 nan 0.000 0.444 86 G N -0.673 108.260 108.800 0.222 0.000 2.402 86 G HA2 0.064 4.022 3.960 -0.002 0.000 0.216 86 G HA3 0.064 4.022 3.960 -0.002 0.000 0.216 86 G C 1.749 176.851 174.900 0.337 0.000 1.162 86 G CA 1.280 46.494 45.100 0.191 0.000 0.777 86 G HN 0.768 nan 8.290 nan 0.000 0.539 87 A N 0.203 123.196 122.820 0.287 0.000 1.902 87 A HA 0.070 4.389 4.320 -0.002 0.000 0.217 87 A C 2.581 180.304 177.584 0.232 0.000 1.181 87 A CA 1.792 53.972 52.037 0.239 0.000 0.623 87 A CB -0.640 18.468 19.000 0.179 0.000 0.818 87 A HN 0.250 nan 8.150 nan 0.000 0.443 88 V N -0.056 120.008 119.914 0.250 0.000 2.407 88 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 88 V C 2.499 178.804 176.094 0.352 0.000 1.055 88 V CA 1.887 64.356 62.300 0.282 0.000 1.049 88 V CB -0.827 31.152 31.823 0.261 0.000 0.662 88 V HN 0.647 nan 8.190 nan 0.000 0.455 89 L N -0.006 121.469 121.223 0.421 0.000 2.012 89 L HA -0.181 4.157 4.340 -0.002 0.000 0.210 89 L C 2.209 179.247 176.870 0.280 0.000 1.073 89 L CA 2.050 57.147 54.840 0.429 0.000 0.748 89 L CB -0.611 41.594 42.059 0.243 0.000 0.891 89 L HN 0.214 nan 8.230 nan 0.000 0.431 90 L N -0.586 120.777 121.223 0.232 0.000 2.046 90 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 90 L C 2.603 179.550 176.870 0.127 0.000 1.077 90 L CA 1.251 56.181 54.840 0.151 0.000 0.747 90 L CB -1.622 40.505 42.059 0.113 0.000 0.896 90 L HN 0.506 nan 8.230 nan 0.000 0.432 91 G N -0.228 108.664 108.800 0.154 0.000 2.418 91 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 91 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 91 G C 1.613 176.580 174.900 0.112 0.000 1.158 91 G CA 0.851 46.030 45.100 0.132 0.000 0.771 91 G HN 0.187 nan 8.290 nan 0.000 0.545 92 V N 1.518 121.527 119.914 0.158 0.000 2.358 92 V HA -0.107 4.011 4.120 -0.002 0.000 0.246 92 V C 3.325 179.460 176.094 0.069 0.000 1.047 92 V CA 1.881 64.258 62.300 0.129 0.000 1.035 92 V CB -0.823 31.093 31.823 0.153 0.000 0.658 92 V HN 0.476 nan 8.190 nan 0.000 0.452 93 A N -0.350 122.521 122.820 0.085 0.000 1.892 93 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 93 A C 2.225 179.804 177.584 -0.009 0.000 1.188 93 A CA 1.918 53.980 52.037 0.042 0.000 0.631 93 A CB -0.433 18.598 19.000 0.052 0.000 0.822 93 A HN 0.526 nan 8.150 nan 0.000 0.447 94 E N -0.264 119.926 120.200 -0.016 0.000 2.047 94 E HA -0.096 4.252 4.350 -0.002 0.000 0.191 94 E C 2.442 178.917 176.600 -0.208 0.000 0.987 94 E CA 1.206 57.560 56.400 -0.077 0.000 0.799 94 E CB -0.732 28.949 29.700 -0.032 0.000 0.752 94 E HN 0.555 nan 8.360 nan 0.000 0.449 95 A N 1.506 124.200 122.820 -0.210 0.000 1.917 95 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 95 A C 2.425 179.872 177.584 -0.229 0.000 1.182 95 A CA 1.315 53.155 52.037 -0.328 0.000 0.633 95 A CB -0.837 18.077 19.000 -0.143 0.000 0.819 95 A HN 0.176 nan 8.150 nan 0.000 0.448 96 L N -0.055 121.101 121.223 -0.112 0.000 1.970 96 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 96 L C 2.672 179.491 176.870 -0.084 0.000 1.071 96 L CA 2.166 56.964 54.840 -0.071 0.000 0.751 96 L CB -0.472 41.569 42.059 -0.030 0.000 0.889 96 L HN 0.602 nan 8.230 nan 0.000 0.432 97 K N -1.051 119.299 120.400 -0.084 0.000 2.486 97 K HA -0.088 4.231 4.320 -0.002 0.000 0.194 97 K C 1.313 177.857 176.600 -0.094 0.000 1.033 97 K CA 0.754 57.000 56.287 -0.069 0.000 1.004 97 K CB 0.024 32.495 32.500 -0.048 0.000 0.798 97 K HN 0.212 nan 8.250 nan 0.000 0.495 98 E N 0.855 120.949 120.200 -0.178 0.000 2.442 98 E HA 0.012 4.361 4.350 -0.002 0.000 0.195 98 E C 0.921 177.433 176.600 -0.147 0.000 1.030 98 E CA 0.777 57.047 56.400 -0.218 0.000 0.869 98 E CB 0.338 29.693 29.700 -0.575 0.000 0.857 98 E HN 0.624 nan 8.360 nan 0.000 0.505 99 G N 1.167 109.892 108.800 -0.127 0.000 2.137 99 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.237 99 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.237 99 G C 0.437 175.309 174.900 -0.047 0.000 1.002 99 G CA 0.275 45.338 45.100 -0.061 0.000 0.702 99 G HN 0.474 nan 8.290 nan 0.000 0.515 100 A N -0.479 122.276 122.820 -0.109 0.000 2.425 100 A HA 0.650 4.968 4.320 -0.002 0.000 0.249 100 A C 1.044 178.626 177.584 -0.003 0.000 1.084 100 A CA 0.919 52.937 52.037 -0.031 0.000 0.781 100 A CB 0.330 19.269 19.000 -0.102 0.000 1.019 100 A HN 0.510 nan 8.150 nan 0.000 0.490 101 E N 0.526 120.742 120.200 0.027 0.000 2.340 101 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 101 E C 0.041 176.645 176.600 0.007 0.000 0.996 101 E CA 0.458 56.868 56.400 0.017 0.000 0.869 101 E CB 0.296 30.008 29.700 0.021 0.000 0.835 101 E HN 0.480 nan 8.360 nan 0.000 0.493 102 R N 0.541 121.041 120.500 0.001 0.000 2.626 102 R HA 0.425 4.764 4.340 -0.002 0.000 0.274 102 R C -1.589 174.658 176.300 -0.088 0.000 1.031 102 R CA -0.939 55.130 56.100 -0.052 0.000 0.898 102 R CB 1.933 32.204 30.300 -0.049 0.000 1.222 102 R HN -0.042 nan 8.270 nan 0.000 0.455 103 L N 2.762 123.824 121.223 -0.269 0.000 2.381 103 L HA 0.499 4.838 4.340 -0.002 0.000 0.274 103 L C -1.592 174.974 176.870 -0.508 0.000 0.988 103 L CA -0.781 53.860 54.840 -0.333 0.000 0.824 103 L CB 1.676 43.513 42.059 -0.371 0.000 1.263 103 L HN 0.457 nan 8.230 nan 0.000 0.410 104 L N 5.721 126.797 121.223 -0.246 0.000 2.307 104 L HA 0.675 5.014 4.340 -0.002 0.000 0.284 104 L C -0.905 175.915 176.870 -0.084 0.000 1.023 104 L CA -0.238 54.495 54.840 -0.178 0.000 0.810 104 L CB 1.849 43.852 42.059 -0.092 0.000 1.231 104 L HN 0.426 nan 8.230 nan 0.000 0.423 105 V N 6.279 126.194 119.914 0.003 0.000 2.409 105 V HA 0.607 4.726 4.120 -0.002 0.000 0.291 105 V C -0.515 175.663 176.094 0.140 0.000 1.020 105 V CA -0.570 61.810 62.300 0.134 0.000 0.848 105 V CB 1.589 33.599 31.823 0.311 0.000 0.990 105 V HN 0.681 nan 8.190 nan 0.000 0.430 106 L N 4.286 125.565 121.223 0.094 0.000 2.466 106 L HA 0.861 5.199 4.340 -0.002 0.000 0.258 106 L C -2.936 173.937 176.870 0.005 0.000 0.973 106 L CA -1.990 52.885 54.840 0.058 0.000 0.826 106 L CB 2.293 44.396 42.059 0.073 0.000 1.372 106 L HN 0.317 nan 8.230 nan 0.000 0.409 107 P HA 0.264 nan 4.420 nan 0.000 0.277 107 P C -0.212 176.956 177.300 -0.221 0.000 1.240 107 P CA -0.366 62.601 63.100 -0.222 0.000 0.798 107 P CB 1.757 33.118 31.700 -0.566 0.000 0.979 108 A N 1.653 124.347 122.820 -0.210 0.000 2.390 108 A HA 0.088 4.406 4.320 -0.002 0.000 0.232 108 A C 0.799 178.269 177.584 -0.190 0.000 1.233 108 A CA 0.075 51.989 52.037 -0.205 0.000 0.907 108 A CB -0.409 18.439 19.000 -0.254 0.000 0.967 108 A HN 0.582 nan 8.150 nan 0.000 0.512 109 D N -0.770 119.531 120.400 -0.164 0.000 2.643 109 D HA 0.100 4.738 4.640 -0.002 0.000 0.244 109 D C -0.190 176.247 176.300 0.228 0.000 1.257 109 D CA -0.122 53.861 54.000 -0.028 0.000 0.831 109 D CB -0.615 40.168 40.800 -0.028 0.000 1.043 109 D HN 0.575 nan 8.370 nan 0.000 0.488 110 H N -0.521 118.529 119.070 -0.033 0.000 2.670 110 H HA 0.296 4.851 4.556 -0.002 0.000 0.361 110 H C -1.337 173.966 175.328 -0.042 0.000 1.169 110 H CA -1.052 54.961 56.048 -0.058 0.000 1.198 110 H CB 2.170 31.980 29.762 0.080 0.000 1.700 110 H HN 0.042 nan 8.280 nan 0.000 0.542 111 Y N 1.794 122.015 120.300 -0.131 0.000 2.342 111 Y HA 0.419 4.967 4.550 -0.002 0.000 0.334 111 Y C -1.328 174.526 175.900 -0.078 0.000 1.067 111 Y CA -0.562 57.455 58.100 -0.138 0.000 1.128 111 Y CB 0.844 39.147 38.460 -0.261 0.000 1.200 111 Y HN 0.261 nan 8.280 nan 0.000 0.464 112 V N 5.739 125.006 119.914 -1.078 0.000 2.577 112 V HA 0.396 4.515 4.120 -0.002 0.000 0.303 112 V C 0.453 175.932 176.094 -1.026 0.000 1.042 112 V CA -0.171 61.703 62.300 -0.711 0.000 0.872 112 V CB 1.749 33.226 31.823 -0.577 0.000 0.998 112 V HN 1.017 nan 8.190 nan 0.000 0.423 113 G N 1.824 110.313 108.800 -0.518 0.000 3.233 113 G HA2 0.173 4.132 3.960 -0.002 0.000 0.234 113 G HA3 0.173 4.132 3.960 -0.002 0.000 0.234 113 G C 0.053 174.919 174.900 -0.055 0.000 1.137 113 G CA 0.181 45.151 45.100 -0.217 0.000 0.763 113 G HN 0.605 nan 8.290 nan 0.000 0.549 114 D N -0.030 120.327 120.400 -0.072 0.000 2.337 114 D HA 0.132 4.771 4.640 -0.002 0.000 0.238 114 D C -0.047 176.203 176.300 -0.084 0.000 1.331 114 D CA -0.455 53.543 54.000 -0.004 0.000 0.967 114 D CB 0.985 41.871 40.800 0.143 0.000 1.382 114 D HN -0.141 nan 8.370 nan 0.000 0.549 115 D N 1.661 121.986 120.400 -0.124 0.000 2.123 115 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 115 D C 1.487 177.768 176.300 -0.032 0.000 0.992 115 D CA 1.341 55.257 54.000 -0.140 0.000 0.833 115 D CB 0.436 41.157 40.800 -0.133 0.000 0.954 115 D HN 0.499 nan 8.370 nan 0.000 0.455 116 E N 0.632 120.831 120.200 -0.002 0.000 2.051 116 E HA -0.052 4.296 4.350 -0.002 0.000 0.192 116 E C 2.081 178.719 176.600 0.063 0.000 0.991 116 E CA 1.278 57.695 56.400 0.028 0.000 0.799 116 E CB -0.316 29.400 29.700 0.026 0.000 0.748 116 E HN 0.250 nan 8.360 nan 0.000 0.449 117 A N 0.002 122.883 122.820 0.101 0.000 1.972 117 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 117 A C 2.061 179.781 177.584 0.227 0.000 1.169 117 A CA 1.317 53.470 52.037 0.193 0.000 0.635 117 A CB -0.737 18.441 19.000 0.296 0.000 0.810 117 A HN 0.421 nan 8.150 nan 0.000 0.446 118 Y N 0.300 120.501 120.300 -0.165 0.000 2.163 118 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 118 Y C 2.561 178.367 175.900 -0.158 0.000 1.136 118 Y CA 1.986 59.800 58.100 -0.478 0.000 1.147 118 Y CB -0.172 37.847 38.460 -0.734 0.000 0.987 118 Y HN 0.218 nan 8.280 nan 0.000 0.509 119 R N 0.220 120.781 120.500 0.102 0.000 2.081 119 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 119 R C 2.149 178.447 176.300 -0.004 0.000 1.131 119 R CA 1.806 57.935 56.100 0.049 0.000 0.960 119 R CB -0.322 30.012 30.300 0.057 0.000 0.856 119 R HN 0.505 nan 8.270 nan 0.000 0.436 120 E N 0.379 120.594 120.200 0.025 0.000 2.110 120 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 120 E C 2.003 178.613 176.600 0.017 0.000 0.988 120 E CA 1.189 57.606 56.400 0.028 0.000 0.804 120 E CB -0.074 29.656 29.700 0.050 0.000 0.745 120 E HN 0.359 nan 8.360 nan 0.000 0.458 121 A N 1.005 123.836 122.820 0.019 0.000 1.898 121 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 121 A C 2.159 179.697 177.584 -0.076 0.000 1.181 121 A CA 0.928 52.966 52.037 0.002 0.000 0.620 121 A CB -0.516 18.532 19.000 0.080 0.000 0.819 121 A HN 0.135 nan 8.150 nan 0.000 0.442 122 L N -0.869 120.259 121.223 -0.159 0.000 2.056 122 L HA -0.176 4.162 4.340 -0.002 0.000 0.207 122 L C 3.121 179.943 176.870 -0.080 0.000 1.078 122 L CA 0.976 55.720 54.840 -0.160 0.000 0.749 122 L CB -0.570 41.372 42.059 -0.195 0.000 0.901 122 L HN 0.458 nan 8.230 nan 0.000 0.433 123 A N -0.345 122.447 122.820 -0.047 0.000 1.908 123 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 123 A C 2.323 179.902 177.584 -0.008 0.000 1.181 123 A CA 2.429 54.453 52.037 -0.021 0.000 0.627 123 A CB -0.911 18.086 19.000 -0.004 0.000 0.818 123 A HN 0.382 nan 8.150 nan 0.000 0.445 124 T N -0.175 114.383 114.554 0.008 0.000 2.867 124 T HA -0.090 4.258 4.350 -0.002 0.000 0.268 124 T C 1.886 176.593 174.700 0.011 0.000 1.057 124 T CA 1.604 63.734 62.100 0.050 0.000 1.136 124 T CB -0.271 68.649 68.868 0.086 0.000 0.874 124 T HN 0.441 nan 8.240 nan 0.000 0.466 125 M N 0.370 119.947 119.600 -0.037 0.000 2.132 125 M HA 0.035 4.514 4.480 -0.002 0.000 0.263 125 M C 2.078 178.316 176.300 -0.103 0.000 1.065 125 M CA 1.376 56.626 55.300 -0.083 0.000 1.122 125 M CB -0.472 32.077 32.600 -0.084 0.000 1.365 125 M HN 0.209 nan 8.290 nan 0.000 0.411 126 L N -0.282 120.896 121.223 -0.076 0.000 2.042 126 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 126 L C 2.334 179.160 176.870 -0.073 0.000 1.076 126 L CA 1.409 56.207 54.840 -0.070 0.000 0.749 126 L CB -0.757 41.271 42.059 -0.050 0.000 0.893 126 L HN 0.351 nan 8.230 nan 0.000 0.432 127 E N 0.204 120.369 120.200 -0.058 0.000 2.072 127 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 127 E C 2.196 178.689 176.600 -0.178 0.000 0.985 127 E CA 1.157 57.531 56.400 -0.044 0.000 0.801 127 E CB -0.136 29.593 29.700 0.048 0.000 0.750 127 E HN 0.493 nan 8.360 nan 0.000 0.452 128 A N 1.198 123.790 122.820 -0.381 0.000 2.209 128 A HA 0.116 4.435 4.320 -0.002 0.000 0.212 128 A C 1.708 178.932 177.584 -0.599 0.000 1.158 128 A CA 0.741 52.184 52.037 -0.989 0.000 0.742 128 A CB -0.080 18.148 19.000 -1.287 0.000 0.790 128 A HN 0.166 nan 8.150 nan 0.000 0.472 129 A N 0.794 123.456 122.820 -0.262 0.000 3.118 129 A HA 0.386 4.705 4.320 -0.002 0.000 0.256 129 A C 0.376 177.962 177.584 0.002 0.000 1.667 129 A CA -0.383 51.608 52.037 -0.076 0.000 1.338 129 A CB -0.544 18.441 19.000 -0.026 0.000 1.127 129 A HN 0.625 nan 8.150 nan 0.000 0.634 130 E N 0.200 120.413 120.200 0.022 0.000 3.196 130 E HA 0.094 4.443 4.350 -0.002 0.000 0.268 130 E C 0.031 176.753 176.600 0.203 0.000 1.430 130 E CA -0.611 55.860 56.400 0.117 0.000 1.176 130 E CB 0.403 30.178 29.700 0.125 0.000 1.228 130 E HN 0.639 nan 8.360 nan 0.000 0.730 131 E N -0.501 119.794 120.200 0.159 0.000 2.406 131 E HA 0.036 4.384 4.350 -0.002 0.000 0.258 131 E C 0.382 176.968 176.600 -0.023 0.000 1.043 131 E CA 0.883 57.326 56.400 0.072 0.000 0.929 131 E CB -0.269 29.459 29.700 0.047 0.000 0.969 131 E HN 0.680 nan 8.360 nan 0.000 0.462 132 G N 4.135 112.868 108.800 -0.112 0.000 2.284 132 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 132 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 132 G C -0.052 174.601 174.900 -0.412 0.000 1.009 132 G CA -0.177 44.729 45.100 -0.324 0.000 0.625 132 G HN 0.501 nan 8.290 nan 0.000 0.501 133 F N 1.009 120.937 119.950 -0.037 0.000 2.396 133 F HA 0.616 5.142 4.527 -0.001 0.000 0.343 133 F C 0.747 176.534 175.800 -0.022 0.000 1.104 133 F CA -0.441 57.529 58.000 -0.049 0.000 1.161 133 F CB 1.899 40.836 39.000 -0.105 0.000 1.146 133 F HN 0.058 nan 8.300 nan 0.000 0.522 134 V N 5.467 125.462 119.914 0.135 0.000 2.427 134 V HA 0.565 4.684 4.120 -0.002 0.000 0.286 134 V C -0.766 175.445 176.094 0.196 0.000 1.034 134 V CA -0.517 61.868 62.300 0.142 0.000 0.893 134 V CB 1.581 33.395 31.823 -0.016 0.000 0.982 134 V HN 0.505 nan 8.190 nan 0.000 0.452 135 V N 6.579 126.626 119.914 0.220 0.000 2.483 135 V HA 0.875 4.994 4.120 -0.002 0.000 0.295 135 V C 0.373 176.608 176.094 0.234 0.000 1.035 135 V CA -0.144 62.240 62.300 0.140 0.000 0.896 135 V CB 1.275 33.093 31.823 -0.009 0.000 0.986 135 V HN 1.087 nan 8.190 nan 0.000 0.447 136 A N 3.955 126.884 122.820 0.182 0.000 2.386 136 A HA 0.934 5.252 4.320 -0.002 0.000 0.308 136 A C -1.150 176.385 177.584 -0.081 0.000 1.128 136 A CA -0.687 51.404 52.037 0.089 0.000 0.789 136 A CB 1.612 20.822 19.000 0.350 0.000 1.325 136 A HN 0.865 nan 8.150 nan 0.000 0.437 137 L N 1.149 122.227 121.223 -0.241 0.000 2.282 137 L HA 0.755 5.093 4.340 -0.002 0.000 0.288 137 L C 0.296 177.005 176.870 -0.269 0.000 1.033 137 L CA 0.232 54.927 54.840 -0.241 0.000 0.807 137 L CB 1.265 43.148 42.059 -0.294 0.000 1.209 137 L HN 0.813 nan 8.230 nan 0.000 0.423 138 G N 5.175 113.827 108.800 -0.247 0.000 2.473 138 G HA2 0.720 4.678 3.960 -0.002 0.000 0.321 138 G HA3 0.720 4.678 3.960 -0.002 0.000 0.321 138 G C -1.710 172.993 174.900 -0.329 0.000 1.200 138 G CA -0.653 44.281 45.100 -0.276 0.000 0.963 138 G HN 0.619 nan 8.290 nan 0.000 0.483 139 L N 1.040 122.079 121.223 -0.306 0.000 2.464 139 L HA 0.475 4.814 4.340 -0.002 0.000 0.266 139 L C -0.101 176.605 176.870 -0.273 0.000 0.965 139 L CA -1.134 53.536 54.840 -0.284 0.000 0.833 139 L CB 2.356 44.263 42.059 -0.255 0.000 1.296 139 L HN 0.310 nan 8.230 nan 0.000 0.405 140 R N 2.274 122.600 120.500 -0.290 0.000 2.458 140 R HA 0.186 4.524 4.340 -0.002 0.000 0.303 140 R C -2.364 173.577 176.300 -0.598 0.000 1.013 140 R CA -1.579 54.310 56.100 -0.351 0.000 1.026 140 R CB -0.132 30.026 30.300 -0.237 0.000 0.948 140 R HN 0.220 nan 8.270 nan 0.000 0.417 141 P HA 0.061 nan 4.420 nan 0.000 0.271 141 P C 0.531 177.368 177.300 -0.773 0.000 1.216 141 P CA 0.096 62.157 63.100 -1.731 0.000 0.776 141 P CB 0.660 31.612 31.700 -1.247 0.000 0.881 142 T N -0.315 113.931 114.554 -0.515 0.000 3.023 142 T HA 0.221 4.570 4.350 -0.002 0.000 0.253 142 T C 0.460 175.237 174.700 0.128 0.000 1.038 142 T CA -0.296 61.795 62.100 -0.015 0.000 0.962 142 T CB -0.039 68.933 68.868 0.174 0.000 1.018 142 T HN 0.568 nan 8.240 nan 0.000 0.521 143 R N -0.243 120.403 120.500 0.243 0.000 2.690 143 R HA 0.455 4.793 4.340 -0.002 0.000 0.269 143 R C -3.360 173.132 176.300 0.320 0.000 1.037 143 R CA -1.829 54.425 56.100 0.257 0.000 0.877 143 R CB -0.022 30.449 30.300 0.284 0.000 1.255 143 R HN -0.232 nan 8.270 nan 0.000 0.467 144 P HA 0.045 nan 4.420 nan 0.000 0.235 144 P C -0.808 176.558 177.300 0.110 0.000 1.765 144 P CA -0.024 63.081 63.100 0.009 0.000 1.034 144 P CB 0.278 31.681 31.700 -0.496 0.000 1.984 145 E N 1.555 121.966 120.200 0.351 0.000 2.366 145 E HA 0.037 4.386 4.350 -0.002 0.000 0.266 145 E C 1.191 177.892 176.600 0.168 0.000 1.015 145 E CA 0.184 56.629 56.400 0.076 0.000 0.906 145 E CB 0.433 29.861 29.700 -0.453 0.000 0.979 145 E HN 0.242 nan 8.360 nan 0.000 0.443 146 T N 1.139 115.737 114.554 0.074 0.000 3.065 146 T HA 0.093 4.441 4.350 -0.002 0.000 0.252 146 T C 0.729 175.507 174.700 0.131 0.000 1.099 146 T CA 0.032 62.209 62.100 0.128 0.000 1.063 146 T CB 0.100 69.037 68.868 0.114 0.000 0.948 146 T HN 0.316 nan 8.240 nan 0.000 0.506 147 E N 0.319 120.533 120.200 0.023 0.000 2.479 147 E HA 0.199 4.548 4.350 -0.002 0.000 0.193 147 E C -0.498 176.267 176.600 0.276 0.000 1.049 147 E CA 0.055 56.509 56.400 0.090 0.000 0.870 147 E CB 0.121 29.833 29.700 0.019 0.000 0.944 147 E HN 0.553 nan 8.360 nan 0.000 0.492 148 Y N 0.205 120.562 120.300 0.095 0.000 2.432 148 Y HA 0.585 5.133 4.550 -0.002 0.000 0.322 148 Y C 1.264 177.310 175.900 0.243 0.000 1.246 148 Y CA -1.734 56.386 58.100 0.032 0.000 1.268 148 Y CB 0.456 38.707 38.460 -0.348 0.000 1.276 148 Y HN -0.213 nan 8.280 nan 0.000 0.499 149 G N 0.086 109.105 108.800 0.365 0.000 2.412 149 G HA2 0.470 4.429 3.960 -0.002 0.000 0.318 149 G HA3 0.470 4.429 3.960 -0.002 0.000 0.318 149 G C -1.855 173.264 174.900 0.364 0.000 1.146 149 G CA -0.207 45.149 45.100 0.427 0.000 0.882 149 G HN 0.386 nan 8.290 nan 0.000 0.501 150 Y N -0.805 119.651 120.300 0.260 0.000 2.598 150 Y HA 0.658 5.206 4.550 -0.002 0.000 0.340 150 Y C 0.353 176.168 175.900 -0.143 0.000 1.038 150 Y CA -0.958 57.228 58.100 0.145 0.000 1.100 150 Y CB 2.249 40.805 38.460 0.159 0.000 1.281 150 Y HN 0.303 nan 8.280 nan 0.000 0.488 151 I N 1.758 122.221 120.570 -0.179 0.000 2.582 151 I HA 0.465 4.633 4.170 -0.002 0.000 0.292 151 I C -0.701 175.018 176.117 -0.664 0.000 1.066 151 I CA -1.040 59.913 61.300 -0.578 0.000 1.053 151 I CB 1.997 39.586 38.000 -0.685 0.000 1.241 151 I HN 0.399 nan 8.210 nan 0.000 0.421 152 R N 5.845 125.871 120.500 -0.789 0.000 2.340 152 R HA 0.574 4.913 4.340 -0.002 0.000 0.300 152 R C -1.034 174.975 176.300 -0.486 0.000 1.069 152 R CA -0.568 54.998 56.100 -0.889 0.000 0.984 152 R CB 0.914 30.795 30.300 -0.699 0.000 1.003 152 R HN 0.466 nan 8.270 nan 0.000 0.459 153 L N 1.992 122.987 121.223 -0.381 0.000 2.309 153 L HA 0.448 4.787 4.340 -0.002 0.000 0.282 153 L C 0.990 177.815 176.870 -0.076 0.000 1.036 153 L CA -0.580 54.132 54.840 -0.212 0.000 0.806 153 L CB 1.733 43.609 42.059 -0.305 0.000 1.220 153 L HN 0.740 nan 8.230 nan 0.000 0.429 154 G N 2.358 111.173 108.800 0.026 0.000 2.606 154 G HA2 0.537 4.496 3.960 -0.002 0.000 0.262 154 G HA3 0.537 4.496 3.960 -0.002 0.000 0.262 154 G C -2.566 172.415 174.900 0.134 0.000 1.394 154 G CA -0.931 44.206 45.100 0.062 0.000 1.044 154 G HN 0.401 nan 8.290 nan 0.000 0.553 155 P HA 0.164 nan 4.420 nan 0.000 0.272 155 P C -0.522 176.798 177.300 0.032 0.000 1.223 155 P CA -0.329 62.816 63.100 0.074 0.000 0.784 155 P CB 1.018 32.730 31.700 0.020 0.000 0.923 156 R N 1.582 122.017 120.500 -0.108 0.000 2.438 156 R HA 0.143 4.482 4.340 -0.002 0.000 0.287 156 R C -0.124 175.926 176.300 -0.417 0.000 1.077 156 R CA -0.003 55.795 56.100 -0.504 0.000 1.034 156 R CB 0.238 30.116 30.300 -0.704 0.000 0.993 156 R HN 0.436 nan 8.270 nan 0.000 0.459 157 E N 3.740 123.598 120.200 -0.569 0.000 2.683 157 E HA 0.240 4.589 4.350 -0.002 0.000 0.224 157 E C 0.269 176.262 176.600 -1.012 0.000 1.046 157 E CA -0.110 55.921 56.400 -0.614 0.000 0.811 157 E CB 1.476 30.903 29.700 -0.454 0.000 1.296 157 E HN 1.022 nan 8.360 nan 0.000 0.421 158 G N 2.517 110.890 108.800 -0.711 0.000 2.543 158 G HA2 -0.443 3.515 3.960 -0.002 0.000 0.286 158 G HA3 -0.443 3.515 3.960 -0.002 0.000 0.286 158 G C 0.977 175.480 174.900 -0.662 0.000 1.153 158 G CA 0.052 44.741 45.100 -0.686 0.000 0.968 158 G HN 0.615 nan 8.290 nan 0.000 0.544 159 A N -0.173 122.237 122.820 -0.685 0.000 2.238 159 A HA 0.519 4.838 4.320 -0.002 0.000 0.208 159 A C 0.708 178.224 177.584 -0.113 0.000 1.177 159 A CA 1.774 53.634 52.037 -0.295 0.000 0.804 159 A CB -0.656 18.311 19.000 -0.056 0.000 0.823 159 A HN 1.755 nan 8.150 nan 0.000 0.482 160 W N -3.813 117.350 121.300 -0.228 0.000 3.039 160 W HA 0.731 5.390 4.660 -0.003 0.000 0.354 160 W C -1.352 174.947 176.519 -0.368 0.000 1.206 160 W CA -1.771 55.464 57.345 -0.183 0.000 1.134 160 W CB 0.291 29.697 29.460 -0.089 0.000 1.493 160 W HN -0.084 nan 8.180 nan 0.000 0.591 161 Y N 0.904 121.373 120.300 0.282 0.000 2.528 161 Y HA 0.557 5.106 4.550 -0.002 0.000 0.335 161 Y C 0.370 176.407 175.900 0.228 0.000 1.093 161 Y CA -1.183 57.005 58.100 0.147 0.000 1.134 161 Y CB 1.560 40.040 38.460 0.033 0.000 1.253 161 Y HN 0.363 nan 8.280 nan 0.000 0.478 162 R N 0.992 121.665 120.500 0.287 0.000 2.248 162 R HA 0.398 4.737 4.340 -0.002 0.000 0.328 162 R C 0.061 176.449 176.300 0.146 0.000 1.067 162 R CA -0.221 56.007 56.100 0.213 0.000 0.924 162 R CB 0.126 30.524 30.300 0.162 0.000 1.013 162 R HN 0.863 nan 8.270 nan 0.000 0.454 163 G N 2.899 111.777 108.800 0.129 0.000 2.305 163 G HA2 0.026 3.985 3.960 -0.002 0.000 0.243 163 G HA3 0.026 3.985 3.960 -0.002 0.000 0.243 163 G C -0.235 174.688 174.900 0.037 0.000 1.288 163 G CA -0.253 44.878 45.100 0.050 0.000 0.901 163 G HN 0.831 nan 8.290 nan 0.000 0.516 164 E N 0.759 120.919 120.200 -0.067 0.000 2.758 164 E HA 0.360 4.709 4.350 -0.002 0.000 0.215 164 E C 0.545 177.098 176.600 -0.079 0.000 0.985 164 E CA 0.132 56.504 56.400 -0.046 0.000 1.102 164 E CB 0.828 30.492 29.700 -0.061 0.000 1.042 164 E HN 0.882 nan 8.360 nan 0.000 0.480 165 G N 0.814 109.556 108.800 -0.097 0.000 2.307 165 G HA2 0.111 4.070 3.960 -0.002 0.000 0.348 165 G HA3 0.111 4.070 3.960 -0.002 0.000 0.348 165 G C -1.560 173.233 174.900 -0.180 0.000 1.603 165 G CA -1.050 44.034 45.100 -0.027 0.000 0.961 165 G HN 0.008 nan 8.290 nan 0.000 0.686 166 F N 0.871 120.803 119.950 -0.030 0.000 2.449 166 F HA 0.638 5.163 4.527 -0.003 0.000 0.342 166 F C 0.698 176.533 175.800 0.058 0.000 1.127 166 F CA -0.750 57.260 58.000 0.017 0.000 0.975 166 F CB 2.413 41.441 39.000 0.048 0.000 1.146 166 F HN 0.537 nan 8.300 nan 0.000 0.444 167 V N 0.398 120.432 119.914 0.200 0.000 2.495 167 V HA 0.592 4.711 4.120 -0.002 0.000 0.298 167 V C -0.196 176.096 176.094 0.330 0.000 1.031 167 V CA -0.937 61.495 62.300 0.220 0.000 0.871 167 V CB 1.434 33.295 31.823 0.063 0.000 0.988 167 V HN 0.733 nan 8.190 nan 0.000 0.432 168 E N 2.427 122.813 120.200 0.309 0.000 2.391 168 E HA 0.266 4.614 4.350 -0.002 0.000 0.255 168 E C -0.040 176.773 176.600 0.355 0.000 1.187 168 E CA -0.618 55.962 56.400 0.300 0.000 0.941 168 E CB 0.564 30.384 29.700 0.199 0.000 1.010 168 E HN 0.796 nan 8.360 nan 0.000 0.458 169 K N 2.279 122.871 120.400 0.320 0.000 2.473 169 K HA 0.028 4.346 4.320 -0.002 0.000 0.277 169 K C -2.195 174.549 176.600 0.239 0.000 1.052 169 K CA -0.636 55.849 56.287 0.330 0.000 1.114 169 K CB -0.365 32.281 32.500 0.243 0.000 0.869 169 K HN 0.241 nan 8.250 nan 0.000 0.481 170 P HA 0.060 nan 4.420 nan 0.000 0.301 170 P C -0.527 176.764 177.300 -0.015 0.000 1.309 170 P CA -0.749 62.359 63.100 0.013 0.000 0.782 170 P CB 0.984 32.478 31.700 -0.342 0.000 1.282 171 S N -1.234 114.424 115.700 -0.071 0.000 2.655 171 S HA 0.086 4.554 4.470 -0.002 0.000 0.265 171 S C 1.248 175.839 174.600 -0.015 0.000 1.240 171 S CA -0.254 57.940 58.200 -0.011 0.000 0.986 171 S CB -0.255 62.940 63.200 -0.008 0.000 0.985 171 S HN 0.492 nan 8.310 nan 0.000 0.562 172 Y N 1.328 121.597 120.300 -0.052 0.000 2.097 172 Y HA -0.126 4.423 4.550 -0.002 0.000 0.282 172 Y C 2.623 178.470 175.900 -0.088 0.000 1.152 172 Y CA 2.403 60.476 58.100 -0.045 0.000 1.136 172 Y CB -1.049 37.401 38.460 -0.016 0.000 0.975 172 Y HN 0.813 nan 8.280 nan 0.000 0.498 173 A N -0.065 122.804 122.820 0.082 0.000 1.933 173 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 173 A C 2.044 179.501 177.584 -0.212 0.000 1.175 173 A CA 1.846 53.862 52.037 -0.034 0.000 0.628 173 A CB -0.684 18.325 19.000 0.016 0.000 0.814 173 A HN 0.652 nan 8.150 nan 0.000 0.444 174 E N -0.323 119.710 120.200 -0.278 0.000 2.106 174 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 174 E C 2.286 178.365 176.600 -0.869 0.000 0.984 174 E CA 0.793 56.883 56.400 -0.516 0.000 0.806 174 E CB -0.248 29.158 29.700 -0.491 0.000 0.750 174 E HN 0.628 nan 8.360 nan 0.000 0.458 175 A N 1.127 123.542 122.820 -0.675 0.000 1.902 175 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 175 A C 2.158 179.492 177.584 -0.417 0.000 1.181 175 A CA 1.006 52.667 52.037 -0.627 0.000 0.623 175 A CB -0.632 18.185 19.000 -0.306 0.000 0.818 175 A HN 0.151 nan 8.150 nan 0.000 0.443 176 L N -0.684 120.310 121.223 -0.380 0.000 2.042 176 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 176 L C 2.737 179.479 176.870 -0.213 0.000 1.076 176 L CA 1.468 56.152 54.840 -0.260 0.000 0.749 176 L CB -0.489 41.433 42.059 -0.229 0.000 0.893 176 L HN 0.375 nan 8.230 nan 0.000 0.432 177 E N -0.607 119.432 120.200 -0.269 0.000 2.072 177 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 177 E C 2.209 178.664 176.600 -0.241 0.000 0.985 177 E CA 1.157 57.421 56.400 -0.227 0.000 0.801 177 E CB -0.172 29.389 29.700 -0.231 0.000 0.750 177 E HN 0.434 nan 8.360 nan 0.000 0.452 178 Y N 0.890 120.901 120.300 -0.482 0.000 2.128 178 Y HA -0.173 4.376 4.550 -0.002 0.000 0.284 178 Y C 2.428 178.089 175.900 -0.397 0.000 1.154 178 Y CA 0.472 58.135 58.100 -0.729 0.000 1.149 178 Y CB -0.866 37.219 38.460 -0.626 0.000 0.976 178 Y HN 0.040 nan 8.280 nan 0.000 0.505 179 I N -0.404 120.146 120.570 -0.034 0.000 2.179 179 I HA -0.326 3.842 4.170 -0.002 0.000 0.242 179 I C 2.450 178.541 176.117 -0.044 0.000 1.088 179 I CA 1.283 62.579 61.300 -0.007 0.000 1.357 179 I CB -0.431 37.553 38.000 -0.026 0.000 1.051 179 I HN 0.111 nan 8.210 nan 0.000 0.409 180 R N 1.035 121.488 120.500 -0.079 0.000 2.105 180 R HA -0.180 4.158 4.340 -0.002 0.000 0.239 180 R C 1.971 178.241 176.300 -0.050 0.000 1.135 180 R CA 1.326 57.388 56.100 -0.064 0.000 0.967 180 R CB -0.277 29.979 30.300 -0.074 0.000 0.861 180 R HN 0.337 nan 8.270 nan 0.000 0.442 181 K N -0.687 119.658 120.400 -0.091 0.000 2.487 181 K HA 0.052 4.370 4.320 -0.002 0.000 0.192 181 K C 0.703 177.386 176.600 0.138 0.000 1.027 181 K CA 0.538 56.809 56.287 -0.026 0.000 1.054 181 K CB 0.685 33.077 32.500 -0.180 0.000 0.824 181 K HN 0.432 nan 8.250 nan 0.000 0.510 182 G N 0.489 109.359 108.800 0.117 0.000 2.141 182 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.231 182 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.231 182 G C -0.388 174.624 174.900 0.187 0.000 0.984 182 G CA -0.495 44.668 45.100 0.106 0.000 0.660 182 G HN 0.120 nan 8.290 nan 0.000 0.525 183 Y N 0.200 120.462 120.300 -0.063 0.000 2.480 183 Y HA 0.446 4.995 4.550 -0.002 0.000 0.338 183 Y C 1.139 177.017 175.900 -0.037 0.000 1.220 183 Y CA -0.556 57.513 58.100 -0.051 0.000 1.430 183 Y CB 1.018 39.470 38.460 -0.014 0.000 1.311 183 Y HN 0.596 nan 8.280 nan 0.000 0.575 184 V N -0.654 119.259 119.914 -0.001 0.000 3.046 184 V HA 0.540 4.659 4.120 -0.002 0.000 0.316 184 V C -0.804 175.234 176.094 -0.092 0.000 1.104 184 V CA -1.642 60.578 62.300 -0.134 0.000 1.006 184 V CB 1.710 33.388 31.823 -0.241 0.000 1.058 184 V HN 0.634 nan 8.190 nan 0.000 0.440 185 W N 1.883 123.014 121.300 -0.282 0.000 2.216 185 W HA 0.327 4.986 4.660 -0.003 0.000 0.326 185 W C 0.719 177.002 176.519 -0.394 0.000 1.319 185 W CA -0.506 56.588 57.345 -0.419 0.000 1.213 185 W CB 0.043 29.326 29.460 -0.295 0.000 1.171 185 W HN 0.797 nan 8.180 nan 0.000 0.557 186 N N 1.646 120.310 118.700 -0.060 0.000 2.431 186 N HA 0.041 4.780 4.740 -0.002 0.000 0.265 186 N C 1.065 176.427 175.510 -0.245 0.000 1.184 186 N CA 0.388 53.392 53.050 -0.076 0.000 0.943 186 N CB 1.024 39.595 38.487 0.141 0.000 1.080 186 N HN 0.578 nan 8.380 nan 0.000 0.477 187 G N 1.703 110.263 108.800 -0.400 0.000 2.813 187 G HA2 0.130 4.089 3.960 -0.002 0.000 0.209 187 G HA3 0.130 4.089 3.960 -0.002 0.000 0.209 187 G C 0.962 175.760 174.900 -0.170 0.000 1.150 187 G CA 0.368 45.106 45.100 -0.603 0.000 0.785 187 G HN 0.923 nan 8.290 nan 0.000 0.535 188 G N -1.535 107.154 108.800 -0.185 0.000 2.176 188 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.253 188 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.253 188 G C 0.127 174.835 174.900 -0.319 0.000 0.979 188 G CA 0.259 45.336 45.100 -0.038 0.000 0.641 188 G HN 0.755 nan 8.290 nan 0.000 0.530 189 V N 0.433 119.947 119.914 -0.667 0.000 2.581 189 V HA 0.869 4.988 4.120 -0.002 0.000 0.303 189 V C -0.217 175.306 176.094 -0.950 0.000 1.041 189 V CA -0.648 61.322 62.300 -0.550 0.000 0.907 189 V CB 1.540 33.194 31.823 -0.281 0.000 0.994 189 V HN 0.246 nan 8.190 nan 0.000 0.442 190 F N 1.638 121.625 119.950 0.062 0.000 2.599 190 F HA 0.845 5.371 4.527 -0.002 0.000 0.311 190 F C 0.100 175.909 175.800 0.015 0.000 1.076 190 F CA -0.749 57.319 58.000 0.115 0.000 0.937 190 F CB 2.264 41.417 39.000 0.255 0.000 1.282 190 F HN 0.566 nan 8.300 nan 0.000 0.460 191 A N 2.702 125.658 122.820 0.227 0.000 2.408 191 A HA 0.902 5.221 4.320 -0.002 0.000 0.295 191 A C -1.662 175.971 177.584 0.082 0.000 1.040 191 A CA -0.551 51.454 52.037 -0.052 0.000 0.707 191 A CB 0.832 19.795 19.000 -0.062 0.000 1.235 191 A HN 0.825 nan 8.150 nan 0.000 0.418 192 F N -0.346 119.615 119.950 0.018 0.000 2.719 192 F HA 0.787 5.313 4.527 -0.001 0.000 0.309 192 F C -0.007 175.783 175.800 -0.017 0.000 1.138 192 F CA -0.939 57.056 58.000 -0.009 0.000 0.943 192 F CB 0.911 39.892 39.000 -0.033 0.000 1.304 192 F HN 0.830 nan 8.300 nan 0.000 0.445 193 A N 2.102 125.044 122.820 0.204 0.000 2.477 193 A HA 0.546 4.865 4.320 -0.002 0.000 0.246 193 A C -1.844 175.891 177.584 0.251 0.000 1.078 193 A CA -1.212 50.906 52.037 0.135 0.000 0.770 193 A CB -0.190 18.858 19.000 0.080 0.000 1.011 193 A HN 0.664 nan 8.150 nan 0.000 0.494 194 P HA -0.265 nan 4.420 nan 0.000 0.216 194 P C 1.634 178.975 177.300 0.069 0.000 1.154 194 P CA 2.551 65.747 63.100 0.159 0.000 0.865 194 P CB 0.101 31.835 31.700 0.056 0.000 0.789 195 A N -1.075 121.767 122.820 0.037 0.000 1.902 195 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 195 A C 2.253 179.810 177.584 -0.045 0.000 1.181 195 A CA 2.410 54.445 52.037 -0.003 0.000 0.623 195 A CB -1.884 17.117 19.000 0.001 0.000 0.818 195 A HN 0.184 nan 8.150 nan 0.000 0.443 196 T N -0.481 114.054 114.554 -0.032 0.000 2.833 196 T HA -0.157 4.192 4.350 -0.002 0.000 0.269 196 T C 1.853 176.403 174.700 -0.249 0.000 1.054 196 T CA 1.825 63.863 62.100 -0.102 0.000 1.135 196 T CB -0.228 68.607 68.868 -0.055 0.000 0.869 196 T HN 0.449 nan 8.240 nan 0.000 0.466 197 M N 1.764 121.144 119.600 -0.366 0.000 2.200 197 M HA 0.280 4.758 4.480 -0.002 0.000 0.265 197 M C 2.317 178.216 176.300 -0.668 0.000 1.066 197 M CA 0.973 55.840 55.300 -0.723 0.000 1.127 197 M CB -0.909 31.079 32.600 -1.020 0.000 1.379 197 M HN 0.169 nan 8.290 nan 0.000 0.420 198 A N -0.298 122.313 122.820 -0.347 0.000 1.892 198 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 198 A C 2.106 179.684 177.584 -0.010 0.000 1.188 198 A CA 2.230 54.191 52.037 -0.126 0.000 0.631 198 A CB -1.023 17.974 19.000 -0.005 0.000 0.822 198 A HN 0.576 nan 8.150 nan 0.000 0.447 199 E N 0.110 120.269 120.200 -0.069 0.000 2.110 199 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 199 E C 1.815 178.375 176.600 -0.067 0.000 0.988 199 E CA 1.078 57.447 56.400 -0.052 0.000 0.804 199 E CB -0.424 29.230 29.700 -0.076 0.000 0.745 199 E HN 0.610 nan 8.360 nan 0.000 0.458 200 L N -0.426 120.723 121.223 -0.124 0.000 2.083 200 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 200 L C 2.136 179.081 176.870 0.125 0.000 1.083 200 L CA 0.727 55.548 54.840 -0.032 0.000 0.752 200 L CB -0.426 41.509 42.059 -0.207 0.000 0.899 200 L HN 0.167 nan 8.230 nan 0.000 0.433 201 F N 0.454 120.387 119.950 -0.028 0.000 2.095 201 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 201 F C 2.807 178.601 175.800 -0.009 0.000 1.104 201 F CA 1.534 59.543 58.000 0.015 0.000 1.232 201 F CB -0.980 38.080 39.000 0.099 0.000 0.987 201 F HN 0.053 nan 8.300 nan 0.000 0.475 202 R N 0.381 120.960 120.500 0.133 0.000 2.091 202 R HA -0.165 4.174 4.340 -0.002 0.000 0.238 202 R C 2.298 178.449 176.300 -0.248 0.000 1.136 202 R CA 1.687 57.622 56.100 -0.275 0.000 0.959 202 R CB -0.123 29.947 30.300 -0.384 0.000 0.856 202 R HN 0.193 nan 8.270 nan 0.000 0.437 203 R N -1.786 118.566 120.500 -0.247 0.000 2.066 203 R HA -0.009 4.330 4.340 -0.002 0.000 0.224 203 R C 1.372 177.334 176.300 -0.563 0.000 1.122 203 R CA 1.645 57.455 56.100 -0.484 0.000 0.974 203 R CB -0.004 29.853 30.300 -0.739 0.000 0.871 203 R HN 0.497 nan 8.270 nan 0.000 0.435 204 H N -1.838 117.187 119.070 -0.075 0.000 2.986 204 H HA 0.240 4.795 4.556 -0.002 0.000 0.267 204 H C -0.497 174.774 175.328 -0.096 0.000 1.072 204 H CA -0.096 55.895 56.048 -0.097 0.000 1.202 204 H CB 0.914 30.599 29.762 -0.130 0.000 1.535 204 H HN -0.084 nan 8.280 nan 0.000 0.522 205 L N 1.306 122.556 121.223 0.044 0.000 2.511 205 L HA 0.341 4.679 4.340 -0.002 0.000 0.252 205 L C -2.258 174.615 176.870 0.006 0.000 1.542 205 L CA -1.918 52.907 54.840 -0.024 0.000 0.822 205 L CB 1.351 43.342 42.059 -0.113 0.000 1.050 205 L HN -0.162 nan 8.230 nan 0.000 0.516 206 P HA -0.216 nan 4.420 nan 0.000 0.216 206 P C 1.709 179.043 177.300 0.056 0.000 1.154 206 P CA 2.047 65.165 63.100 0.030 0.000 0.865 206 P CB 0.235 31.930 31.700 -0.008 0.000 0.789 207 S N -1.742 113.977 115.700 0.032 0.000 2.370 207 S HA -0.257 4.211 4.470 -0.002 0.000 0.226 207 S C 1.777 176.321 174.600 -0.093 0.000 1.033 207 S CA 1.625 59.823 58.200 -0.004 0.000 1.011 207 S CB -1.627 61.589 63.200 0.027 0.000 0.852 207 S HN 0.240 nan 8.310 nan 0.000 0.457 208 H N 0.082 118.969 119.070 -0.304 0.000 2.448 208 H HA 0.132 4.687 4.556 -0.002 0.000 0.292 208 H C 2.154 177.257 175.328 -0.375 0.000 1.035 208 H CA 1.394 57.109 56.048 -0.555 0.000 1.349 208 H CB -0.540 28.473 29.762 -1.249 0.000 1.425 208 H HN 0.637 nan 8.280 nan 0.000 0.539 209 H N 0.999 120.010 119.070 -0.098 0.000 2.321 209 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 209 H C 1.888 177.230 175.328 0.022 0.000 1.087 209 H CA 1.722 57.817 56.048 0.079 0.000 1.319 209 H CB 0.192 30.013 29.762 0.099 0.000 1.379 209 H HN 0.493 nan 8.280 nan 0.000 0.501 210 E N 0.227 120.420 120.200 -0.012 0.000 2.077 210 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 210 E C 2.414 178.936 176.600 -0.130 0.000 0.989 210 E CA 0.947 57.298 56.400 -0.082 0.000 0.800 210 E CB -0.091 29.615 29.700 0.010 0.000 0.746 210 E HN 0.551 nan 8.360 nan 0.000 0.452 211 A N 1.064 123.800 122.820 -0.139 0.000 1.908 211 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 211 A C 2.133 179.655 177.584 -0.103 0.000 1.181 211 A CA 1.391 53.342 52.037 -0.143 0.000 0.627 211 A CB -0.703 18.149 19.000 -0.246 0.000 0.818 211 A HN 0.379 nan 8.150 nan 0.000 0.445 212 L N -0.100 121.066 121.223 -0.095 0.000 2.042 212 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 212 L C 2.184 179.013 176.870 -0.069 0.000 1.076 212 L CA 2.375 57.202 54.840 -0.022 0.000 0.749 212 L CB -0.695 41.420 42.059 0.093 0.000 0.893 212 L HN 0.386 nan 8.230 nan 0.000 0.432 213 E N -0.044 120.058 120.200 -0.163 0.000 2.077 213 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 213 E C 2.346 178.897 176.600 -0.081 0.000 0.989 213 E CA 1.312 57.624 56.400 -0.147 0.000 0.800 213 E CB -0.223 29.347 29.700 -0.217 0.000 0.746 213 E HN 0.574 nan 8.360 nan 0.000 0.452 214 R N 0.247 120.702 120.500 -0.076 0.000 2.115 214 R HA -0.002 4.337 4.340 -0.002 0.000 0.230 214 R C 2.654 178.935 176.300 -0.032 0.000 1.111 214 R CA 0.517 56.588 56.100 -0.048 0.000 0.976 214 R CB -0.298 29.975 30.300 -0.046 0.000 0.870 214 R HN 0.167 nan 8.270 nan 0.000 0.445 215 L N 0.679 121.884 121.223 -0.029 0.000 2.017 215 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 215 L C 2.352 179.214 176.870 -0.012 0.000 1.073 215 L CA 1.318 56.151 54.840 -0.012 0.000 0.745 215 L CB -0.398 41.663 42.059 0.003 0.000 0.894 215 L HN 0.196 nan 8.230 nan 0.000 0.432 216 L N -0.465 120.748 121.223 -0.016 0.000 2.191 216 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 216 L C 2.232 179.092 176.870 -0.017 0.000 1.103 216 L CA 0.860 55.691 54.840 -0.016 0.000 0.769 216 L CB -0.501 41.547 42.059 -0.019 0.000 0.908 216 L HN 0.233 nan 8.230 nan 0.000 0.438 217 A N -0.789 122.019 122.820 -0.021 0.000 2.337 217 A HA 0.432 4.751 4.320 -0.002 0.000 0.227 217 A C 1.528 179.103 177.584 -0.015 0.000 1.259 217 A CA 0.572 52.598 52.037 -0.018 0.000 0.870 217 A CB -0.211 18.775 19.000 -0.023 0.000 0.927 217 A HN 0.477 nan 8.150 nan 0.000 0.497 218 G N -1.926 106.866 108.800 -0.013 0.000 2.163 218 G HA2 0.134 4.092 3.960 -0.002 0.000 0.213 218 G HA3 0.134 4.092 3.960 -0.002 0.000 0.213 218 G C 0.486 175.380 174.900 -0.010 0.000 0.991 218 G CA 0.090 45.184 45.100 -0.011 0.000 0.653 218 G HN 1.524 nan 8.290 nan 0.000 0.518 219 A N 0.182 122.994 122.820 -0.012 0.000 2.406 219 A HA 0.682 5.001 4.320 -0.002 0.000 0.243 219 A C 1.053 178.633 177.584 -0.007 0.000 1.082 219 A CA 1.114 53.145 52.037 -0.011 0.000 0.786 219 A CB 0.522 19.513 19.000 -0.015 0.000 1.029 219 A HN 1.744 nan 8.150 nan 0.000 0.495 220 S N 0.625 116.322 115.700 -0.005 0.000 2.505 220 S HA 0.196 4.665 4.470 -0.002 0.000 0.276 220 S C 1.115 175.717 174.600 0.004 0.000 1.274 220 S CA -0.507 57.691 58.200 -0.003 0.000 1.053 220 S CB 0.087 63.285 63.200 -0.002 0.000 0.919 220 S HN 0.951 nan 8.310 nan 0.000 0.490 221 L N 5.413 126.633 121.223 -0.005 0.000 2.013 221 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 221 L C 2.368 179.248 176.870 0.017 0.000 1.073 221 L CA 2.072 56.908 54.840 -0.006 0.000 0.753 221 L CB -0.982 41.043 42.059 -0.056 0.000 0.890 221 L HN 0.892 nan 8.230 nan 0.000 0.432 222 E N -0.666 119.535 120.200 0.001 0.000 2.038 222 E HA -0.278 4.070 4.350 -0.002 0.000 0.195 222 E C 2.075 178.705 176.600 0.050 0.000 1.000 222 E CA 1.529 57.943 56.400 0.022 0.000 0.803 222 E CB -0.182 29.521 29.700 0.005 0.000 0.750 222 E HN 0.577 nan 8.360 nan 0.000 0.448 223 E N 0.750 120.967 120.200 0.028 0.000 2.023 223 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 223 E C 2.243 178.858 176.600 0.026 0.000 1.003 223 E CA 1.237 57.649 56.400 0.021 0.000 0.809 223 E CB -0.190 29.514 29.700 0.007 0.000 0.755 223 E HN 0.067 nan 8.360 nan 0.000 0.449 224 V N 0.610 120.542 119.914 0.031 0.000 2.252 224 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 224 V C 2.410 178.524 176.094 0.033 0.000 1.056 224 V CA 2.197 64.508 62.300 0.018 0.000 1.022 224 V CB -0.835 31.003 31.823 0.025 0.000 0.641 224 V HN 0.323 nan 8.190 nan 0.000 0.445 225 Y N 0.652 120.911 120.300 -0.070 0.000 2.224 225 Y HA -0.189 4.360 4.550 -0.002 0.000 0.289 225 Y C 2.434 178.300 175.900 -0.057 0.000 1.146 225 Y CA 1.218 59.275 58.100 -0.071 0.000 1.182 225 Y CB -0.682 37.752 38.460 -0.043 0.000 0.983 225 Y HN 0.187 nan 8.280 nan 0.000 0.524 226 A N -0.640 122.234 122.820 0.090 0.000 1.940 226 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 226 A C 2.374 179.940 177.584 -0.029 0.000 1.176 226 A CA 1.758 53.814 52.037 0.031 0.000 0.631 226 A CB -1.381 17.639 19.000 0.033 0.000 0.814 226 A HN 0.469 nan 8.150 nan 0.000 0.446 227 G N -1.599 107.172 108.800 -0.047 0.000 2.985 227 G HA2 0.366 4.325 3.960 -0.002 0.000 0.209 227 G HA3 0.366 4.325 3.960 -0.002 0.000 0.209 227 G C 0.277 175.111 174.900 -0.111 0.000 1.165 227 G CA -0.134 44.928 45.100 -0.064 0.000 0.776 227 G HN 0.347 nan 8.290 nan 0.000 0.541 228 L N 2.146 123.258 121.223 -0.184 0.000 2.349 228 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 228 L C -1.913 174.847 176.870 -0.184 0.000 1.115 228 L CA -2.391 52.283 54.840 -0.276 0.000 0.820 228 L CB 1.150 42.899 42.059 -0.518 0.000 1.135 228 L HN -0.126 nan 8.230 nan 0.000 0.445 229 P HA 0.081 nan 4.420 nan 0.000 0.275 229 P C -1.387 175.912 177.300 -0.002 0.000 1.227 229 P CA -0.516 62.570 63.100 -0.024 0.000 0.781 229 P CB 0.583 32.295 31.700 0.021 0.000 0.906 230 K N 4.003 124.399 120.400 -0.007 0.000 2.310 230 K HA 0.401 4.720 4.320 -0.002 0.000 0.290 230 K C -0.655 175.967 176.600 0.037 0.000 1.077 230 K CA -0.370 55.920 56.287 0.005 0.000 0.922 230 K CB -0.168 32.335 32.500 0.005 0.000 1.057 230 K HN 0.541 nan 8.250 nan 0.000 0.479 231 I N 2.589 123.187 120.570 0.045 0.000 2.841 231 I HA 0.140 4.309 4.170 -0.002 0.000 0.298 231 I C -0.609 175.533 176.117 0.042 0.000 1.304 231 I CA -0.512 60.822 61.300 0.057 0.000 1.019 231 I CB 2.274 40.301 38.000 0.045 0.000 1.282 231 I HN 0.799 nan 8.210 nan 0.000 0.432 232 S N 5.318 121.064 115.700 0.077 0.000 2.593 232 S HA 0.161 4.630 4.470 -0.002 0.000 0.269 232 S C 0.852 175.457 174.600 0.008 0.000 1.334 232 S CA -0.341 57.898 58.200 0.065 0.000 1.015 232 S CB 1.376 64.634 63.200 0.097 0.000 0.912 232 S HN 0.653 nan 8.310 nan 0.000 0.541 233 I N 1.341 121.893 120.570 -0.029 0.000 2.546 233 I HA -0.007 4.162 4.170 -0.002 0.000 0.255 233 I C 1.316 177.295 176.117 -0.229 0.000 1.163 233 I CA 1.356 62.572 61.300 -0.142 0.000 1.457 233 I CB -0.766 37.126 38.000 -0.181 0.000 1.092 233 I HN 0.819 nan 8.210 nan 0.000 0.434 234 D N -0.784 119.542 120.400 -0.122 0.000 2.097 234 D HA -0.263 4.376 4.640 -0.002 0.000 0.195 234 D C 1.797 178.052 176.300 -0.075 0.000 0.989 234 D CA 1.720 55.648 54.000 -0.120 0.000 0.827 234 D CB -0.298 40.560 40.800 0.097 0.000 0.966 234 D HN 0.458 nan 8.370 nan 0.000 0.456 235 Y N 0.785 121.023 120.300 -0.103 0.000 2.314 235 Y HA 0.139 4.688 4.550 -0.001 0.000 0.294 235 Y C 2.257 178.084 175.900 -0.121 0.000 1.119 235 Y CA 1.402 59.455 58.100 -0.080 0.000 1.179 235 Y CB -0.385 38.059 38.460 -0.026 0.000 1.025 235 Y HN -0.044 nan 8.280 nan 0.000 0.541 236 G N -1.077 107.614 108.800 -0.181 0.000 2.421 236 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.217 236 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.217 236 G C 1.198 175.920 174.900 -0.297 0.000 1.143 236 G CA 1.382 46.306 45.100 -0.293 0.000 0.784 236 G HN 0.360 nan 8.290 nan 0.000 0.541 237 V N -0.340 119.389 119.914 -0.309 0.000 3.161 237 V HA 0.134 4.253 4.120 -0.002 0.000 0.221 237 V C 2.440 178.242 176.094 -0.487 0.000 1.296 237 V CA 0.426 62.514 62.300 -0.354 0.000 1.306 237 V CB 0.123 31.772 31.823 -0.291 0.000 1.171 237 V HN 0.073 nan 8.190 nan 0.000 0.513 238 M N 0.601 119.877 119.600 -0.541 0.000 2.080 238 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 238 M C 1.933 177.780 176.300 -0.754 0.000 1.068 238 M CA 1.716 56.561 55.300 -0.757 0.000 1.109 238 M CB -1.248 30.761 32.600 -0.985 0.000 1.342 238 M HN 0.417 nan 8.290 nan 0.000 0.405 239 E N -0.194 119.695 120.200 -0.518 0.000 2.409 239 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 239 E C 1.532 178.010 176.600 -0.204 0.000 1.024 239 E CA 0.622 56.880 56.400 -0.236 0.000 0.861 239 E CB 0.048 29.715 29.700 -0.054 0.000 0.788 239 E HN 0.538 nan 8.360 nan 0.000 0.521 240 K N -0.067 120.109 120.400 -0.373 0.000 2.360 240 K HA 0.238 4.557 4.320 -0.002 0.000 0.196 240 K C 0.577 176.862 176.600 -0.525 0.000 1.049 240 K CA -0.021 56.010 56.287 -0.425 0.000 1.049 240 K CB 0.869 33.029 32.500 -0.567 0.000 0.881 240 K HN -0.077 nan 8.250 nan 0.000 0.542 241 A N 2.185 124.715 122.820 -0.484 0.000 2.520 241 A HA 0.000 4.319 4.320 -0.002 0.000 0.245 241 A C 0.711 178.219 177.584 -0.126 0.000 1.072 241 A CA 0.065 51.904 52.037 -0.331 0.000 0.761 241 A CB 0.233 19.062 19.000 -0.285 0.000 1.004 241 A HN 0.252 nan 8.150 nan 0.000 0.499 242 E N 1.340 121.500 120.200 -0.067 0.000 2.190 242 E HA -0.015 4.333 4.350 -0.002 0.000 0.191 242 E C 0.268 176.869 176.600 0.001 0.000 0.978 242 E CA 0.546 56.938 56.400 -0.013 0.000 0.839 242 E CB 0.185 29.884 29.700 -0.002 0.000 0.787 242 E HN 0.645 nan 8.360 nan 0.000 0.473 243 R N 1.333 121.804 120.500 -0.047 0.000 2.423 243 R HA 0.304 4.643 4.340 -0.002 0.000 0.293 243 R C -1.302 175.081 176.300 0.138 0.000 1.196 243 R CA -0.227 55.850 56.100 -0.038 0.000 1.262 243 R CB 1.292 31.326 30.300 -0.443 0.000 1.116 243 R HN -0.116 nan 8.270 nan 0.000 0.566 244 V N 3.062 123.118 119.914 0.236 0.000 2.495 244 V HA 0.484 4.603 4.120 -0.002 0.000 0.298 244 V C 0.126 176.359 176.094 0.233 0.000 1.031 244 V CA -0.880 61.569 62.300 0.248 0.000 0.871 244 V CB 2.208 34.193 31.823 0.270 0.000 0.988 244 V HN 0.598 nan 8.190 nan 0.000 0.432 245 R N 2.374 122.959 120.500 0.142 0.000 2.778 245 R HA 0.871 5.210 4.340 -0.002 0.000 0.277 245 R C -1.557 174.774 176.300 0.052 0.000 0.977 245 R CA -0.721 55.380 56.100 0.002 0.000 0.950 245 R CB 2.466 32.513 30.300 -0.421 0.000 1.165 245 R HN 0.513 nan 8.270 nan 0.000 0.474 246 V N 2.431 122.420 119.914 0.125 0.000 2.588 246 V HA 0.360 4.479 4.120 -0.002 0.000 0.304 246 V C -0.583 175.637 176.094 0.210 0.000 1.042 246 V CA -0.875 61.494 62.300 0.114 0.000 0.877 246 V CB 2.102 33.953 31.823 0.048 0.000 0.996 246 V HN 0.433 nan 8.190 nan 0.000 0.425 247 V N 5.704 125.682 119.914 0.107 0.000 2.394 247 V HA 0.423 4.542 4.120 -0.002 0.000 0.282 247 V C -0.021 176.084 176.094 0.019 0.000 1.031 247 V CA -0.534 61.839 62.300 0.122 0.000 0.881 247 V CB 1.684 33.544 31.823 0.062 0.000 0.982 247 V HN 0.628 nan 8.190 nan 0.000 0.451 248 L N 4.791 126.045 121.223 0.052 0.000 2.278 248 L HA 0.483 4.822 4.340 -0.002 0.000 0.287 248 L C 0.994 177.775 176.870 -0.148 0.000 1.072 248 L CA -0.017 54.771 54.840 -0.086 0.000 0.819 248 L CB 0.902 42.928 42.059 -0.054 0.000 1.176 248 L HN 0.797 nan 8.230 nan 0.000 0.435 249 G N 3.118 111.729 108.800 -0.314 0.000 2.372 249 G HA2 0.343 4.302 3.960 -0.002 0.000 0.283 249 G HA3 0.343 4.302 3.960 -0.002 0.000 0.283 249 G C 0.498 174.975 174.900 -0.705 0.000 1.177 249 G CA -0.507 44.252 45.100 -0.568 0.000 0.842 249 G HN 0.707 nan 8.290 nan 0.000 0.503 250 R N 1.416 121.610 120.500 -0.509 0.000 2.509 250 R HA 0.131 4.470 4.340 -0.002 0.000 0.300 250 R C -0.188 176.001 176.300 -0.185 0.000 0.985 250 R CA -0.284 55.643 56.100 -0.287 0.000 1.092 250 R CB 0.207 30.448 30.300 -0.099 0.000 1.237 250 R HN 0.600 nan 8.270 nan 0.000 0.546 251 F N 1.052 121.045 119.950 0.072 0.000 2.380 251 F HA 0.527 5.053 4.527 -0.002 0.000 0.325 251 F C -2.235 173.667 175.800 0.169 0.000 1.136 251 F CA -3.968 54.094 58.000 0.104 0.000 1.171 251 F CB -0.710 38.358 39.000 0.113 0.000 1.230 251 F HN -0.261 nan 8.300 nan 0.000 0.554 252 P HA 0.065 nan 4.420 nan 0.000 0.265 252 P C -1.483 176.174 177.300 0.594 0.000 1.193 252 P CA 0.277 63.621 63.100 0.406 0.000 0.765 252 P CB 0.249 32.154 31.700 0.342 0.000 0.823 253 W N 3.233 124.733 121.300 0.333 0.000 3.439 253 W HA 0.426 5.085 4.660 -0.002 0.000 0.323 253 W C -2.023 174.639 176.519 0.239 0.000 1.174 253 W CA -0.321 57.215 57.345 0.318 0.000 1.224 253 W CB 1.684 31.350 29.460 0.344 0.000 1.348 253 W HN 0.217 nan 8.180 nan 0.000 0.498 254 D N 3.964 123.904 120.400 -0.767 0.000 2.859 254 D HA 0.058 4.697 4.640 -0.002 0.000 0.223 254 D C 0.403 175.956 176.300 -1.245 0.000 1.218 254 D CA -0.135 53.299 54.000 -0.942 0.000 0.850 254 D CB 2.089 42.715 40.800 -0.291 0.000 1.656 254 D HN 0.633 nan 8.370 nan 0.000 0.484 255 D N 1.312 120.957 120.400 -1.257 0.000 2.347 255 D HA -0.096 4.542 4.640 -0.002 0.000 0.215 255 D C 0.901 176.980 176.300 -0.368 0.000 0.976 255 D CA 0.286 53.669 54.000 -1.028 0.000 0.884 255 D CB 0.037 40.337 40.800 -0.832 0.000 0.915 255 D HN 0.207 nan 8.370 nan 0.000 0.526 256 V N -0.022 119.745 119.914 -0.245 0.000 5.767 256 V HA -0.211 3.907 4.120 -0.002 0.000 0.311 256 V C 1.772 177.804 176.094 -0.103 0.000 0.532 256 V CA 0.664 62.911 62.300 -0.089 0.000 0.659 256 V CB -2.494 29.339 31.823 0.017 0.000 0.353 256 V HN 0.492 nan 8.190 nan 0.000 1.082 257 G N 0.530 109.277 108.800 -0.088 0.000 2.421 257 G HA2 0.101 4.060 3.960 -0.002 0.000 0.217 257 G HA3 0.101 4.060 3.960 -0.002 0.000 0.217 257 G C 0.413 175.250 174.900 -0.105 0.000 1.143 257 G CA 1.034 46.095 45.100 -0.066 0.000 0.784 257 G HN 1.011 nan 8.290 nan 0.000 0.541 258 N N -3.117 115.520 118.700 -0.106 0.000 2.774 258 N HA 0.235 4.974 4.740 -0.002 0.000 0.264 258 N C 0.064 175.520 175.510 -0.090 0.000 1.415 258 N CA -1.150 51.828 53.050 -0.120 0.000 0.815 258 N CB 0.255 38.736 38.487 -0.008 0.000 1.514 258 N HN -0.025 nan 8.380 nan 0.000 0.523 259 W N -0.307 120.987 121.300 -0.009 0.000 2.350 259 W HA 0.050 4.708 4.660 -0.002 0.000 0.289 259 W C 2.180 178.700 176.519 0.001 0.000 1.215 259 W CA 0.481 57.818 57.345 -0.014 0.000 1.236 259 W CB 0.075 29.528 29.460 -0.012 0.000 1.130 259 W HN 0.455 nan 8.180 nan 0.000 0.541 260 R N 0.656 121.299 120.500 0.238 0.000 2.193 260 R HA -0.137 4.202 4.340 -0.002 0.000 0.229 260 R C 2.035 178.404 176.300 0.115 0.000 1.110 260 R CA 1.264 57.457 56.100 0.155 0.000 0.988 260 R CB -0.557 29.815 30.300 0.120 0.000 0.871 260 R HN 0.207 nan 8.270 nan 0.000 0.458 261 A N 0.678 123.551 122.820 0.089 0.000 2.019 261 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 261 A C 2.015 179.685 177.584 0.144 0.000 1.164 261 A CA 0.924 53.002 52.037 0.068 0.000 0.644 261 A CB -0.295 18.716 19.000 0.018 0.000 0.805 261 A HN 0.204 nan 8.150 nan 0.000 0.449 262 L N -0.278 121.069 121.223 0.206 0.000 2.079 262 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 262 L C 2.447 179.433 176.870 0.193 0.000 1.081 262 L CA 2.296 57.320 54.840 0.306 0.000 0.752 262 L CB -0.547 41.641 42.059 0.215 0.000 0.896 262 L HN 0.649 nan 8.230 nan 0.000 0.433 263 E N -0.435 119.819 120.200 0.091 0.000 2.047 263 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 263 E C 2.362 179.030 176.600 0.115 0.000 0.987 263 E CA 0.910 57.341 56.400 0.052 0.000 0.799 263 E CB 0.039 29.765 29.700 0.043 0.000 0.752 263 E HN 0.390 nan 8.360 nan 0.000 0.449 264 R N 0.156 120.714 120.500 0.097 0.000 2.083 264 R HA -0.124 4.215 4.340 -0.002 0.000 0.237 264 R C 2.505 178.837 176.300 0.054 0.000 1.137 264 R CA 1.501 57.653 56.100 0.086 0.000 0.951 264 R CB -0.463 29.879 30.300 0.070 0.000 0.851 264 R HN 0.143 nan 8.270 nan 0.000 0.434 265 V N 0.686 120.585 119.914 -0.024 0.000 2.407 265 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 265 V C 2.002 177.998 176.094 -0.164 0.000 1.055 265 V CA 1.670 63.779 62.300 -0.318 0.000 1.049 265 V CB -0.558 30.740 31.823 -0.875 0.000 0.662 265 V HN 0.140 nan 8.190 nan 0.000 0.455 266 F N 0.731 120.588 119.950 -0.155 0.000 2.171 266 F HA -0.066 4.459 4.527 -0.002 0.000 0.300 266 F C 1.865 177.644 175.800 -0.034 0.000 1.090 266 F CA 1.042 58.997 58.000 -0.074 0.000 1.293 266 F CB -0.550 38.454 39.000 0.006 0.000 1.013 266 F HN 0.154 nan 8.300 nan 0.000 0.486 267 S N 0.237 116.030 115.700 0.155 0.000 3.706 267 S HA -0.219 4.249 4.470 -0.002 0.000 0.363 267 S C 0.235 174.893 174.600 0.097 0.000 0.999 267 S CA 0.670 58.933 58.200 0.104 0.000 1.143 267 S CB -1.610 61.636 63.200 0.077 0.000 0.902 267 S HN 0.719 nan 8.310 nan 0.000 0.476 268 Q N -0.528 119.344 119.800 0.120 0.000 2.823 268 Q HA 0.620 4.958 4.340 -0.002 0.000 0.230 268 Q C -1.019 175.005 176.000 0.039 0.000 1.026 268 Q CA -1.185 54.668 55.803 0.082 0.000 0.940 268 Q CB 0.598 29.403 28.738 0.112 0.000 1.382 268 Q HN 0.138 nan 8.270 nan 0.000 0.502 269 D N 1.750 122.138 120.400 -0.019 0.000 2.450 269 D HA 0.046 4.685 4.640 -0.002 0.000 0.247 269 D C -1.654 174.577 176.300 -0.115 0.000 1.162 269 D CA -1.186 52.765 54.000 -0.081 0.000 0.879 269 D CB 1.006 41.671 40.800 -0.226 0.000 1.163 269 D HN 0.319 nan 8.370 nan 0.000 0.472 270 P HA -0.204 nan 4.420 nan 0.000 0.216 270 P C 1.381 178.707 177.300 0.044 0.000 1.157 270 P CA 1.358 64.481 63.100 0.038 0.000 0.880 270 P CB -0.124 31.629 31.700 0.087 0.000 0.791 271 H N -1.318 117.818 119.070 0.111 0.000 2.518 271 H HA 0.022 4.576 4.556 -0.002 0.000 0.289 271 H C 0.279 175.732 175.328 0.208 0.000 1.051 271 H CA 0.573 56.719 56.048 0.163 0.000 1.280 271 H CB -0.369 29.478 29.762 0.143 0.000 1.380 271 H HN 0.160 nan 8.280 nan 0.000 0.566 272 E N 1.971 122.022 120.200 -0.249 0.000 2.373 272 E HA 0.111 4.460 4.350 -0.002 0.000 0.263 272 E C 0.000 176.600 176.600 -0.000 0.000 1.073 272 E CA -0.524 55.824 56.400 -0.087 0.000 0.894 272 E CB 0.777 30.390 29.700 -0.145 0.000 1.008 272 E HN 0.410 nan 8.360 nan 0.000 0.420 273 N N 0.448 119.157 118.700 0.016 0.000 2.513 273 N HA 0.186 4.925 4.740 -0.002 0.000 0.274 273 N C -0.620 174.844 175.510 -0.076 0.000 1.189 273 N CA -0.255 52.793 53.050 -0.003 0.000 0.975 273 N CB 1.310 39.840 38.487 0.072 0.000 1.157 273 N HN 0.082 nan 8.380 nan 0.000 0.465 274 V N 1.880 121.677 119.914 -0.195 0.000 2.409 274 V HA 0.374 4.493 4.120 -0.002 0.000 0.291 274 V C -0.121 175.743 176.094 -0.384 0.000 1.020 274 V CA -0.677 61.341 62.300 -0.471 0.000 0.848 274 V CB 1.713 33.142 31.823 -0.656 0.000 0.990 274 V HN 0.294 nan 8.190 nan 0.000 0.430 275 V N 6.641 126.369 119.914 -0.311 0.000 2.540 275 V HA 0.613 4.732 4.120 -0.002 0.000 0.302 275 V C -0.315 175.722 176.094 -0.096 0.000 1.035 275 V CA -0.464 61.728 62.300 -0.180 0.000 0.873 275 V CB 1.937 33.724 31.823 -0.059 0.000 0.992 275 V HN 0.643 nan 8.190 nan 0.000 0.428 276 L N 2.752 123.870 121.223 -0.175 0.000 2.341 276 L HA 0.994 5.333 4.340 -0.002 0.000 0.254 276 L C 0.397 176.907 176.870 -0.600 0.000 1.040 276 L CA -0.266 54.453 54.840 -0.202 0.000 0.837 276 L CB 2.428 44.454 42.059 -0.056 0.000 1.425 276 L HN 0.958 nan 8.230 nan 0.000 0.414 277 G N 0.766 109.223 108.800 -0.571 0.000 2.603 277 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.686 277 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.686 277 G C -0.136 174.606 174.900 -0.263 0.000 1.286 277 G CA -0.556 44.159 45.100 -0.641 0.000 0.871 277 G HN 0.579 nan 8.290 nan 0.000 0.568 278 E N -0.076 120.024 120.200 -0.167 0.000 2.447 278 E HA 0.176 4.524 4.350 -0.002 0.000 0.195 278 E C 1.812 178.367 176.600 -0.075 0.000 1.028 278 E CA 0.804 57.154 56.400 -0.083 0.000 0.876 278 E CB 0.112 29.788 29.700 -0.040 0.000 0.885 278 E HN 0.909 nan 8.360 nan 0.000 0.500 279 G N 1.107 109.845 108.800 -0.104 0.000 2.653 279 G HA2 0.180 4.139 3.960 -0.002 0.000 0.265 279 G HA3 0.180 4.139 3.960 -0.002 0.000 0.265 279 G C -0.128 174.738 174.900 -0.056 0.000 1.237 279 G CA -0.459 44.598 45.100 -0.072 0.000 0.946 279 G HN 0.056 nan 8.290 nan 0.000 0.522 280 R N -1.074 119.410 120.500 -0.027 0.000 2.514 280 R HA 0.322 4.661 4.340 -0.002 0.000 0.301 280 R C -0.936 175.393 176.300 0.050 0.000 0.962 280 R CA -0.680 55.420 56.100 0.002 0.000 0.882 280 R CB 0.953 31.250 30.300 -0.005 0.000 1.143 280 R HN 0.767 nan 8.270 nan 0.000 0.452 281 H N 4.131 123.162 119.070 -0.065 0.000 2.541 281 H HA 0.287 4.841 4.556 -0.002 0.000 0.316 281 H C -1.145 174.147 175.328 -0.060 0.000 1.043 281 H CA -0.767 55.239 56.048 -0.069 0.000 1.232 281 H CB 1.327 31.041 29.762 -0.079 0.000 1.406 281 H HN 0.239 nan 8.280 nan 0.000 0.469 282 V N 5.194 125.032 119.914 -0.126 0.000 2.334 282 V HA 0.345 4.464 4.120 -0.002 0.000 0.267 282 V C 0.116 175.959 176.094 -0.418 0.000 1.040 282 V CA -0.416 61.747 62.300 -0.228 0.000 0.866 282 V CB 0.597 32.365 31.823 -0.092 0.000 1.019 282 V HN 0.841 nan 8.190 nan 0.000 0.468 283 A N 6.900 129.379 122.820 -0.569 0.000 2.287 283 A HA 0.854 5.173 4.320 -0.002 0.000 0.317 283 A C -0.800 176.622 177.584 -0.271 0.000 1.220 283 A CA -0.426 51.304 52.037 -0.512 0.000 0.835 283 A CB 0.544 19.150 19.000 -0.658 0.000 1.180 283 A HN 0.791 nan 8.150 nan 0.000 0.500 284 L N 2.554 123.668 121.223 -0.183 0.000 2.345 284 L HA 0.356 4.695 4.340 -0.002 0.000 0.274 284 L C -0.140 176.662 176.870 -0.113 0.000 0.999 284 L CA -0.331 54.432 54.840 -0.128 0.000 0.849 284 L CB 1.374 43.386 42.059 -0.078 0.000 1.220 284 L HN 0.928 nan 8.230 nan 0.000 0.422 285 D N 1.289 121.600 120.400 -0.148 0.000 2.723 285 D HA -0.174 4.465 4.640 -0.002 0.000 0.236 285 D C -0.495 175.702 176.300 -0.172 0.000 1.138 285 D CA 1.055 55.003 54.000 -0.087 0.000 0.676 285 D CB -0.344 40.486 40.800 0.050 0.000 1.069 285 D HN 0.470 nan 8.370 nan 0.000 0.430 286 T N 0.783 115.047 114.554 -0.482 0.000 2.829 286 T HA 0.696 5.045 4.350 -0.002 0.000 0.280 286 T C -0.297 173.997 174.700 -0.676 0.000 0.999 286 T CA -0.398 61.499 62.100 -0.339 0.000 0.983 286 T CB 0.817 69.597 68.868 -0.147 0.000 0.968 286 T HN 0.094 nan 8.240 nan 0.000 0.446 287 F N -0.184 119.808 119.950 0.070 0.000 2.613 287 F HA 0.581 5.107 4.527 -0.002 0.000 0.314 287 F C 1.236 177.083 175.800 0.078 0.000 1.075 287 F CA -0.890 57.165 58.000 0.091 0.000 0.945 287 F CB 1.459 40.515 39.000 0.092 0.000 1.310 287 F HN 0.729 nan 8.300 nan 0.000 0.467 288 G N 0.802 109.772 108.800 0.284 0.000 2.402 288 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.300 288 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.300 288 G C -0.217 174.736 174.900 0.088 0.000 0.987 288 G CA 0.300 45.499 45.100 0.165 0.000 0.881 288 G HN 0.674 nan 8.290 nan 0.000 0.512 289 C N -1.339 117.992 119.300 0.052 0.000 2.349 289 C HA 0.746 5.205 4.460 -0.002 0.000 0.361 289 C C 0.704 175.652 174.990 -0.069 0.000 1.189 289 C CA -0.749 58.266 59.018 -0.006 0.000 2.155 289 C CB 1.895 29.624 27.740 -0.019 0.000 2.336 289 C HN 0.365 nan 8.230 nan 0.000 0.540 290 V N 2.405 122.259 119.914 -0.101 0.000 2.407 290 V HA 0.488 4.607 4.120 -0.002 0.000 0.291 290 V C -0.548 175.418 176.094 -0.215 0.000 1.018 290 V CA -0.229 61.989 62.300 -0.136 0.000 0.842 290 V CB 1.491 33.288 31.823 -0.044 0.000 0.996 290 V HN 0.683 nan 8.190 nan 0.000 0.426 291 V N 5.441 125.186 119.914 -0.281 0.000 2.487 291 V HA 0.472 4.590 4.120 -0.002 0.000 0.298 291 V C -1.188 174.762 176.094 -0.240 0.000 1.028 291 V CA -0.822 61.269 62.300 -0.348 0.000 0.860 291 V CB 1.927 33.369 31.823 -0.635 0.000 0.991 291 V HN 0.783 nan 8.190 nan 0.000 0.427 292 Y N 3.578 123.681 120.300 -0.330 0.000 2.331 292 Y HA 0.733 5.282 4.550 -0.002 0.000 0.334 292 Y C -0.003 175.781 175.900 -0.194 0.000 0.960 292 Y CA -0.593 57.375 58.100 -0.219 0.000 1.130 292 Y CB 1.628 39.952 38.460 -0.227 0.000 1.164 292 Y HN 0.704 nan 8.280 nan 0.000 0.458 293 A N 5.527 128.119 122.820 -0.380 0.000 2.409 293 A HA 0.226 4.545 4.320 -0.002 0.000 0.300 293 A C 0.505 177.951 177.584 -0.230 0.000 1.273 293 A CA -0.341 51.583 52.037 -0.188 0.000 0.774 293 A CB 0.173 19.083 19.000 -0.149 0.000 1.144 293 A HN 0.914 nan 8.150 nan 0.000 0.472 294 D N 2.220 122.618 120.400 -0.003 0.000 2.149 294 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 294 D C 0.739 177.030 176.300 -0.016 0.000 0.990 294 D CA 1.308 55.337 54.000 0.050 0.000 0.839 294 D CB 0.426 41.328 40.800 0.170 0.000 0.948 294 D HN 0.547 nan 8.370 nan 0.000 0.460 295 R N -1.796 118.691 120.500 -0.020 0.000 2.829 295 R HA 0.427 4.766 4.340 -0.002 0.000 0.267 295 R C 0.397 176.682 176.300 -0.024 0.000 1.051 295 R CA -0.081 56.007 56.100 -0.021 0.000 0.927 295 R CB 0.907 31.203 30.300 -0.007 0.000 1.292 295 R HN 0.184 nan 8.270 nan 0.000 0.445 296 G N 0.592 109.381 108.800 -0.018 0.000 2.594 296 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.297 296 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.297 296 G C -1.019 173.870 174.900 -0.018 0.000 1.273 296 G CA 0.162 45.252 45.100 -0.016 0.000 0.974 296 G HN 0.530 nan 8.290 nan 0.000 0.552 297 V N -0.793 119.112 119.914 -0.014 0.000 2.876 297 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 297 V C -0.112 175.980 176.094 -0.003 0.000 1.085 297 V CA -0.563 61.732 62.300 -0.008 0.000 0.945 297 V CB 2.097 33.917 31.823 -0.005 0.000 1.017 297 V HN 0.991 nan 8.190 nan 0.000 0.428 298 V N 2.937 122.862 119.914 0.018 0.000 2.409 298 V HA 0.770 4.889 4.120 -0.002 0.000 0.290 298 V C 0.108 176.264 176.094 0.103 0.000 1.017 298 V CA -0.436 61.880 62.300 0.027 0.000 0.841 298 V CB 1.554 33.362 31.823 -0.025 0.000 1.003 298 V HN 1.007 nan 8.190 nan 0.000 0.426 299 A N 3.761 126.616 122.820 0.058 0.000 2.288 299 A HA 0.868 5.187 4.320 -0.002 0.000 0.320 299 A C 0.196 177.813 177.584 0.055 0.000 1.217 299 A CA -0.426 51.642 52.037 0.051 0.000 0.840 299 A CB 1.084 20.087 19.000 0.005 0.000 1.179 299 A HN 0.866 nan 8.150 nan 0.000 0.504 300 T N 0.468 115.066 114.554 0.074 0.000 2.841 300 T HA 0.716 5.065 4.350 -0.002 0.000 0.283 300 T C -0.722 173.982 174.700 0.008 0.000 1.000 300 T CA -0.550 61.588 62.100 0.063 0.000 0.977 300 T CB 0.719 69.673 68.868 0.143 0.000 0.979 300 T HN 0.450 nan 8.240 nan 0.000 0.446 301 L N 2.533 123.760 121.223 0.006 0.000 2.404 301 L HA 0.666 5.004 4.340 -0.002 0.000 0.272 301 L C 1.009 177.886 176.870 0.012 0.000 0.980 301 L CA -0.914 53.923 54.840 -0.005 0.000 0.836 301 L CB 1.663 43.719 42.059 -0.005 0.000 1.238 301 L HN 1.129 nan 8.230 nan 0.000 0.408 302 G N 2.553 111.363 108.800 0.017 0.000 2.323 302 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.292 302 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.292 302 G C -0.155 174.784 174.900 0.064 0.000 1.040 302 G CA 0.433 45.563 45.100 0.051 0.000 0.942 302 G HN 0.670 nan 8.290 nan 0.000 0.506 303 V N -4.011 115.942 119.914 0.066 0.000 3.001 303 V HA 0.997 5.115 4.120 -0.002 0.000 0.314 303 V C 0.101 176.261 176.094 0.109 0.000 1.099 303 V CA -0.557 61.786 62.300 0.072 0.000 0.989 303 V CB 2.231 34.081 31.823 0.045 0.000 1.040 303 V HN 0.706 nan 8.190 nan 0.000 0.434 304 S N 0.168 115.932 115.700 0.107 0.000 2.564 304 S HA 0.779 5.248 4.470 -0.002 0.000 0.274 304 S C 0.561 175.216 174.600 0.092 0.000 1.124 304 S CA 0.132 58.414 58.200 0.137 0.000 0.869 304 S CB 1.445 64.748 63.200 0.171 0.000 1.105 304 S HN 2.481 nan 8.310 nan 0.000 0.472 305 G N 1.152 110.009 108.800 0.095 0.000 2.225 305 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.267 305 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.267 305 G C -0.224 174.709 174.900 0.054 0.000 1.024 305 G CA 0.461 45.605 45.100 0.072 0.000 0.784 305 G HN 0.498 nan 8.290 nan 0.000 0.507 306 L N -0.792 120.453 121.223 0.036 0.000 2.334 306 L HA 0.704 5.043 4.340 -0.002 0.000 0.270 306 L C 0.393 177.247 176.870 -0.027 0.000 1.018 306 L CA -1.311 53.538 54.840 0.015 0.000 0.811 306 L CB 2.019 44.082 42.059 0.007 0.000 1.271 306 L HN -0.086 nan 8.230 nan 0.000 0.443 307 V N 2.553 122.439 119.914 -0.048 0.000 2.370 307 V HA 0.375 4.494 4.120 -0.002 0.000 0.283 307 V C -0.305 175.667 176.094 -0.203 0.000 1.023 307 V CA -0.495 61.721 62.300 -0.140 0.000 0.857 307 V CB 1.948 33.686 31.823 -0.141 0.000 0.985 307 V HN 0.397 nan 8.190 nan 0.000 0.443 308 V N 4.546 124.302 119.914 -0.264 0.000 2.409 308 V HA 0.791 4.909 4.120 -0.002 0.000 0.290 308 V C 0.100 175.981 176.094 -0.354 0.000 1.017 308 V CA -0.510 61.642 62.300 -0.246 0.000 0.841 308 V CB 1.569 33.286 31.823 -0.176 0.000 1.003 308 V HN 0.928 nan 8.190 nan 0.000 0.426 309 A N 4.794 127.356 122.820 -0.430 0.000 2.319 309 A HA 0.781 5.100 4.320 -0.002 0.000 0.310 309 A C -0.495 176.914 177.584 -0.292 0.000 1.152 309 A CA -0.665 51.067 52.037 -0.509 0.000 0.783 309 A CB 1.264 19.567 19.000 -1.161 0.000 1.184 309 A HN 0.633 nan 8.150 nan 0.000 0.474 310 K N 2.870 123.191 120.400 -0.132 0.000 2.358 310 K HA 0.633 4.952 4.320 -0.002 0.000 0.260 310 K C -1.904 174.686 176.600 -0.016 0.000 0.956 310 K CA -0.291 55.940 56.287 -0.093 0.000 0.834 310 K CB 1.595 34.058 32.500 -0.063 0.000 1.102 310 K HN 0.434 nan 8.250 nan 0.000 0.431 311 V N 3.815 123.667 119.914 -0.103 0.000 2.524 311 V HA 0.418 4.537 4.120 -0.002 0.000 0.297 311 V C 0.684 176.724 176.094 -0.090 0.000 1.035 311 V CA 0.060 62.322 62.300 -0.065 0.000 0.867 311 V CB 0.842 32.584 31.823 -0.135 0.000 1.004 311 V HN 1.159 nan 8.190 nan 0.000 0.426 312 G N 4.639 113.416 108.800 -0.039 0.000 2.583 312 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.292 312 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.292 312 G C 0.183 175.060 174.900 -0.037 0.000 1.203 312 G CA 0.605 45.684 45.100 -0.034 0.000 0.987 312 G HN 0.665 nan 8.290 nan 0.000 0.554 313 D N 2.761 123.142 120.400 -0.031 0.000 2.491 313 D HA 0.258 4.897 4.640 -0.002 0.000 0.228 313 D C 0.388 176.680 176.300 -0.014 0.000 1.183 313 D CA 0.427 54.418 54.000 -0.015 0.000 0.827 313 D CB 0.266 41.069 40.800 0.005 0.000 0.989 313 D HN 0.540 nan 8.370 nan 0.000 0.494 314 E N 0.407 120.563 120.200 -0.074 0.000 2.210 314 E HA 0.488 4.837 4.350 -0.002 0.000 0.266 314 E C -0.826 175.666 176.600 -0.179 0.000 0.883 314 E CA -0.761 55.575 56.400 -0.107 0.000 0.761 314 E CB 3.149 32.685 29.700 -0.274 0.000 1.156 314 E HN -0.184 nan 8.360 nan 0.000 0.412 315 V N 3.188 123.070 119.914 -0.054 0.000 2.709 315 V HA 0.400 4.519 4.120 -0.002 0.000 0.308 315 V C -0.963 175.176 176.094 0.076 0.000 1.062 315 V CA -0.907 61.360 62.300 -0.055 0.000 0.901 315 V CB 1.968 33.781 31.823 -0.017 0.000 1.003 315 V HN 0.491 nan 8.190 nan 0.000 0.425 316 L N 5.542 126.764 121.223 -0.001 0.000 2.346 316 L HA 0.894 5.232 4.340 -0.002 0.000 0.276 316 L C -0.991 175.863 176.870 -0.025 0.000 1.006 316 L CA -0.165 54.742 54.840 0.112 0.000 0.817 316 L CB 2.044 44.169 42.059 0.109 0.000 1.272 316 L HN 0.429 nan 8.230 nan 0.000 0.421 317 V N 5.613 125.541 119.914 0.023 0.000 2.488 317 V HA 0.724 4.843 4.120 -0.002 0.000 0.293 317 V C -1.037 175.082 176.094 0.042 0.000 1.027 317 V CA -0.495 61.803 62.300 -0.002 0.000 0.862 317 V CB 1.714 33.544 31.823 0.012 0.000 1.008 317 V HN 0.684 nan 8.190 nan 0.000 0.428 318 V N 7.312 127.248 119.914 0.038 0.000 2.969 318 V HA 0.668 4.786 4.120 -0.002 0.000 0.304 318 V C -2.680 173.484 176.094 0.116 0.000 1.192 318 V CA -2.129 60.241 62.300 0.117 0.000 0.962 318 V CB 3.562 35.467 31.823 0.136 0.000 1.045 318 V HN 0.691 nan 8.190 nan 0.000 0.428 319 P HA 0.198 nan 4.420 nan 0.000 0.268 319 P C 0.302 177.697 177.300 0.159 0.000 1.204 319 P CA -0.104 63.071 63.100 0.126 0.000 0.768 319 P CB 0.344 32.103 31.700 0.099 0.000 0.842 320 K N 2.602 123.071 120.400 0.114 0.000 2.280 320 K HA -0.199 4.119 4.320 -0.002 0.000 0.202 320 K C 0.697 177.389 176.600 0.153 0.000 1.047 320 K CA 1.831 58.194 56.287 0.126 0.000 0.942 320 K CB -0.572 31.985 32.500 0.095 0.000 0.739 320 K HN 0.338 nan 8.250 nan 0.000 0.457 321 D N -0.188 120.301 120.400 0.149 0.000 2.312 321 D HA -0.188 4.451 4.640 -0.002 0.000 0.211 321 D C 0.957 177.419 176.300 0.269 0.000 0.964 321 D CA 0.414 54.508 54.000 0.156 0.000 0.877 321 D CB -0.363 40.494 40.800 0.094 0.000 0.924 321 D HN 0.394 nan 8.370 nan 0.000 0.515 322 W N 0.924 122.246 121.300 0.037 0.000 3.194 322 W HA 0.660 5.319 4.660 -0.002 0.000 0.408 322 W C 1.590 178.145 176.519 0.060 0.000 1.072 322 W CA -1.004 56.363 57.345 0.037 0.000 1.953 322 W CB -0.170 29.306 29.460 0.026 0.000 1.091 322 W HN 0.082 nan 8.180 nan 0.000 0.699 323 A N 0.208 123.142 122.820 0.190 0.000 1.948 323 A HA -0.255 4.063 4.320 -0.002 0.000 0.220 323 A C 2.148 179.752 177.584 0.034 0.000 1.177 323 A CA 1.953 54.071 52.037 0.136 0.000 0.636 323 A CB -0.584 18.520 19.000 0.173 0.000 0.815 323 A HN 0.347 nan 8.150 nan 0.000 0.449 324 R N -0.473 120.017 120.500 -0.016 0.000 2.120 324 R HA -0.130 4.208 4.340 -0.002 0.000 0.234 324 R C 1.439 177.626 176.300 -0.188 0.000 1.123 324 R CA 1.404 57.463 56.100 -0.069 0.000 0.975 324 R CB -0.163 30.116 30.300 -0.035 0.000 0.866 324 R HN 0.437 nan 8.270 nan 0.000 0.446 325 E N 0.345 120.293 120.200 -0.421 0.000 2.472 325 E HA -0.090 4.258 4.350 -0.002 0.000 0.200 325 E C 1.764 178.110 176.600 -0.423 0.000 1.046 325 E CA 0.405 56.422 56.400 -0.637 0.000 0.871 325 E CB 0.169 28.922 29.700 -1.577 0.000 0.806 325 E HN 0.219 nan 8.360 nan 0.000 0.533 326 V N 2.079 121.863 119.914 -0.216 0.000 2.568 326 V HA -0.287 3.831 4.120 -0.002 0.000 0.253 326 V C 2.504 178.541 176.094 -0.095 0.000 1.072 326 V CA 2.070 64.328 62.300 -0.070 0.000 1.084 326 V CB -0.700 31.222 31.823 0.165 0.000 0.676 326 V HN 0.377 nan 8.190 nan 0.000 0.469 327 R N 0.329 120.767 120.500 -0.104 0.000 2.200 327 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 327 R C 1.729 177.939 176.300 -0.150 0.000 1.127 327 R CA 1.528 57.570 56.100 -0.096 0.000 0.989 327 R CB -0.483 29.771 30.300 -0.076 0.000 0.869 327 R HN 0.400 nan 8.270 nan 0.000 0.459 328 E N 1.243 121.325 120.200 -0.196 0.000 2.150 328 E HA -0.080 4.268 4.350 -0.002 0.000 0.193 328 E C 2.231 178.689 176.600 -0.237 0.000 0.985 328 E CA 0.992 57.274 56.400 -0.197 0.000 0.814 328 E CB -0.277 29.293 29.700 -0.217 0.000 0.752 328 E HN 0.224 nan 8.360 nan 0.000 0.466 329 V N 1.741 121.464 119.914 -0.319 0.000 2.252 329 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 329 V C 2.732 178.508 176.094 -0.530 0.000 1.056 329 V CA 2.056 64.058 62.300 -0.495 0.000 1.022 329 V CB -1.034 30.311 31.823 -0.797 0.000 0.641 329 V HN 0.270 nan 8.190 nan 0.000 0.445 330 V N -0.870 118.757 119.914 -0.478 0.000 2.490 330 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 330 V C 2.319 178.300 176.094 -0.189 0.000 1.061 330 V CA 2.529 64.634 62.300 -0.325 0.000 1.064 330 V CB -0.852 30.878 31.823 -0.154 0.000 0.670 330 V HN 0.561 nan 8.190 nan 0.000 0.461 331 K N -0.248 120.053 120.400 -0.166 0.000 2.026 331 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 331 K C 2.532 179.065 176.600 -0.111 0.000 1.048 331 K CA 1.416 57.636 56.287 -0.112 0.000 0.929 331 K CB -0.187 32.253 32.500 -0.100 0.000 0.713 331 K HN 0.307 nan 8.250 nan 0.000 0.439 332 R N 0.774 121.188 120.500 -0.144 0.000 2.083 332 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 332 R C 2.358 178.593 176.300 -0.110 0.000 1.137 332 R CA 1.312 57.339 56.100 -0.122 0.000 0.951 332 R CB -0.890 29.323 30.300 -0.145 0.000 0.851 332 R HN 0.326 nan 8.270 nan 0.000 0.434 333 L N 0.527 121.661 121.223 -0.147 0.000 2.046 333 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 333 L C 2.369 179.207 176.870 -0.053 0.000 1.077 333 L CA 1.399 56.181 54.840 -0.098 0.000 0.747 333 L CB -0.452 41.538 42.059 -0.116 0.000 0.896 333 L HN 0.241 nan 8.230 nan 0.000 0.432 334 E N 0.413 120.579 120.200 -0.057 0.000 2.058 334 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 334 E C 1.299 177.883 176.600 -0.027 0.000 0.997 334 E CA 0.700 57.081 56.400 -0.031 0.000 0.801 334 E CB -0.135 29.546 29.700 -0.031 0.000 0.746 334 E HN 0.491 nan 8.360 nan 0.000 0.450 335 A N 0.000 122.798 122.820 -0.037 0.000 2.254 335 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 335 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 335 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486