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 2eg5_1_G DATA FIRST_RESID 14 DATA SEQUENCE GDTSYAKNSA YNQLVLAKVK PVLEQCVREL LRANLPNINK CIKVADLGCA DATA SEQUENCE SGPNTLLTVR DIVQSIDKVG QXXXXXLERP TIQIFLNDLF PNDFNSVFKL DATA SEQUENCE LPSFYRKLEK ENGRKIGSCL IGAMPGSFYS RLFPEESMHF LHSCYCLQWL DATA SEQUENCE SQVPSGLVTE XXIGTNKGSI YSSKASRLPV QKAYLDQFTK DFTTFLRIHS DATA SEQUENCE EELFSHGRML LTCICKGVEL DARNAIDLLE MAINDLVVEG HLEEEKLDSF DATA SEQUENCE NLPVYIPSAE EVKCIVEEEG SFEILYLETF KVLYDAGFSX XXXHIKAEYV DATA SEQUENCE ASSVRAVYEP ILASHFGEAI IPDIFHRFAK HAAKVLPLGK GFYNNLIISL DATA SEQUENCE AKKP 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 14 G C 0.000 174.898 174.900 -0.004 0.000 0.946 14 G CA 0.000 45.100 45.100 0.000 0.000 0.502 15 D N -1.068 119.330 120.400 -0.004 0.000 2.178 15 D HA 0.007 4.648 4.640 0.001 0.000 0.201 15 D C 1.842 178.132 176.300 -0.017 0.000 0.980 15 D CA 2.314 56.309 54.000 -0.007 0.000 0.842 15 D CB 0.068 40.866 40.800 -0.004 0.000 0.948 15 D HN 0.622 nan 8.370 nan 0.000 0.472 16 T N -0.451 114.091 114.554 -0.019 0.000 3.054 16 T HA 0.253 4.604 4.350 0.001 0.000 0.255 16 T C 1.014 175.698 174.700 -0.027 0.000 1.035 16 T CA 0.768 62.846 62.100 -0.036 0.000 0.941 16 T CB -0.391 68.454 68.868 -0.038 0.000 1.026 16 T HN 0.539 nan 8.240 nan 0.000 0.533 17 S N -0.115 115.581 115.700 -0.007 0.000 2.589 17 S HA 0.165 4.635 4.470 0.001 0.000 0.265 17 S C 0.886 175.512 174.600 0.043 0.000 1.342 17 S CA -0.575 57.639 58.200 0.023 0.000 1.005 17 S CB 0.345 63.558 63.200 0.022 0.000 0.909 17 S HN 0.358 nan 8.310 nan 0.000 0.555 18 Y N 1.939 122.211 120.300 -0.045 0.000 2.242 18 Y HA -0.008 4.543 4.550 0.001 0.000 0.291 18 Y C 2.521 178.405 175.900 -0.026 0.000 1.137 18 Y CA 1.768 59.846 58.100 -0.038 0.000 1.181 18 Y CB -1.029 37.404 38.460 -0.044 0.000 0.989 18 Y HN 0.855 nan 8.280 nan 0.000 0.527 19 A N 0.381 123.236 122.820 0.058 0.000 1.940 19 A HA -0.224 4.097 4.320 0.001 0.000 0.219 19 A C 2.151 179.692 177.584 -0.073 0.000 1.176 19 A CA 2.607 54.638 52.037 -0.011 0.000 0.631 19 A CB -1.196 17.818 19.000 0.023 0.000 0.814 19 A HN 0.449 nan 8.150 nan 0.000 0.446 20 K N -0.627 119.737 120.400 -0.060 0.000 2.374 20 K HA 0.189 4.510 4.320 0.001 0.000 0.196 20 K C 0.676 177.227 176.600 -0.081 0.000 1.023 20 K CA 0.496 56.748 56.287 -0.059 0.000 1.103 20 K CB -0.365 32.116 32.500 -0.032 0.000 0.848 20 K HN 0.556 nan 8.250 nan 0.000 0.528 21 N N 0.585 119.205 118.700 -0.134 0.000 2.433 21 N HA 0.150 4.891 4.740 0.001 0.000 0.270 21 N C -0.670 174.699 175.510 -0.236 0.000 1.354 21 N CA -0.002 52.964 53.050 -0.139 0.000 0.889 21 N CB 1.083 39.506 38.487 -0.106 0.000 1.285 21 N HN 0.263 nan 8.380 nan 0.000 0.503 22 S N -0.174 115.361 115.700 -0.276 0.000 2.521 22 S HA 0.702 5.173 4.470 0.001 0.000 0.278 22 S C 1.199 175.749 174.600 -0.083 0.000 1.140 22 S CA 0.307 58.355 58.200 -0.254 0.000 1.028 22 S CB 1.461 64.466 63.200 -0.324 0.000 1.203 22 S HN 0.362 nan 8.310 nan 0.000 0.491 23 A N -0.862 121.926 122.820 -0.052 0.000 3.612 23 A HA -0.194 4.127 4.320 0.001 0.000 0.226 23 A C 1.101 178.675 177.584 -0.017 0.000 0.966 23 A CA 1.147 53.164 52.037 -0.032 0.000 1.801 23 A CB -2.357 16.632 19.000 -0.018 0.000 0.830 23 A HN 0.945 nan 8.150 nan 0.000 0.752 24 Y N 1.838 122.082 120.300 -0.094 0.000 2.286 24 Y HA 0.044 4.595 4.550 0.001 0.000 0.293 24 Y C 1.691 177.557 175.900 -0.057 0.000 1.124 24 Y CA 2.269 60.330 58.100 -0.065 0.000 1.178 24 Y CB -0.442 38.025 38.460 0.012 0.000 1.010 24 Y HN 0.500 nan 8.280 nan 0.000 0.536 25 N N 0.199 118.927 118.700 0.047 0.000 2.289 25 N HA -0.183 4.557 4.740 0.001 0.000 0.184 25 N C 1.634 177.069 175.510 -0.126 0.000 1.016 25 N CA 1.127 54.125 53.050 -0.086 0.000 0.872 25 N CB -0.241 38.236 38.487 -0.017 0.000 0.973 25 N HN 0.363 nan 8.380 nan 0.000 0.433 26 Q N 0.942 120.681 119.800 -0.101 0.000 2.172 26 Q HA 0.045 4.386 4.340 0.001 0.000 0.200 26 Q C 1.589 177.517 176.000 -0.121 0.000 0.964 26 Q CA 1.165 56.915 55.803 -0.088 0.000 0.855 26 Q CB -0.138 28.561 28.738 -0.065 0.000 0.918 26 Q HN 0.428 nan 8.270 nan 0.000 0.444 27 L N -1.027 120.086 121.223 -0.184 0.000 2.044 27 L HA -0.114 4.226 4.340 0.001 0.000 0.205 27 L C 2.258 179.013 176.870 -0.191 0.000 1.075 27 L CA 0.792 55.511 54.840 -0.201 0.000 0.747 27 L CB -0.585 41.318 42.059 -0.260 0.000 0.903 27 L HN 0.071 nan 8.230 nan 0.000 0.435 28 V N 0.465 120.241 119.914 -0.230 0.000 2.252 28 V HA -0.333 3.788 4.120 0.001 0.000 0.249 28 V C 2.447 178.510 176.094 -0.052 0.000 1.056 28 V CA 1.971 64.226 62.300 -0.075 0.000 1.022 28 V CB -0.541 31.171 31.823 -0.184 0.000 0.641 28 V HN 0.354 nan 8.190 nan 0.000 0.445 29 L N 0.029 121.214 121.223 -0.063 0.000 2.079 29 L HA -0.182 4.159 4.340 0.001 0.000 0.210 29 L C 2.771 179.610 176.870 -0.051 0.000 1.081 29 L CA 1.548 56.378 54.840 -0.017 0.000 0.752 29 L CB -0.960 41.097 42.059 -0.004 0.000 0.896 29 L HN 0.388 nan 8.230 nan 0.000 0.433 30 A N -0.028 122.739 122.820 -0.089 0.000 1.908 30 A HA -0.209 4.112 4.320 0.001 0.000 0.218 30 A C 2.382 179.876 177.584 -0.150 0.000 1.181 30 A CA 1.597 53.572 52.037 -0.104 0.000 0.627 30 A CB -0.319 18.617 19.000 -0.106 0.000 0.818 30 A HN 0.252 nan 8.150 nan 0.000 0.445 31 K N -0.415 119.841 120.400 -0.240 0.000 2.103 31 K HA -0.024 4.296 4.320 0.001 0.000 0.204 31 K C 1.962 178.385 176.600 -0.295 0.000 1.052 31 K CA 1.252 57.292 56.287 -0.412 0.000 0.945 31 K CB -0.472 31.454 32.500 -0.955 0.000 0.722 31 K HN 0.382 nan 8.250 nan 0.000 0.443 32 V N 1.823 121.651 119.914 -0.144 0.000 2.427 32 V HA -0.229 3.892 4.120 0.001 0.000 0.248 32 V C 2.481 178.576 176.094 0.001 0.000 1.051 32 V CA 1.538 63.842 62.300 0.006 0.000 1.048 32 V CB -0.442 31.460 31.823 0.133 0.000 0.666 32 V HN 0.342 nan 8.190 nan 0.000 0.456 33 K N 0.557 120.940 120.400 -0.029 0.000 2.020 33 K HA -0.200 4.121 4.320 0.001 0.000 0.212 33 K C -0.132 176.439 176.600 -0.048 0.000 1.050 33 K CA 2.230 58.500 56.287 -0.028 0.000 0.929 33 K CB -1.118 31.357 32.500 -0.041 0.000 0.714 33 K HN 0.442 nan 8.250 nan 0.000 0.443 34 P HA -0.099 nan 4.420 nan 0.000 0.220 34 P C 1.423 178.651 177.300 -0.120 0.000 1.148 34 P CA 1.007 64.053 63.100 -0.090 0.000 0.803 34 P CB 0.008 31.652 31.700 -0.094 0.000 0.782 35 V N 0.681 120.522 119.914 -0.123 0.000 2.307 35 V HA -0.193 3.927 4.120 0.001 0.000 0.245 35 V C 2.687 178.735 176.094 -0.077 0.000 1.045 35 V CA 1.238 63.432 62.300 -0.176 0.000 1.024 35 V CB -1.306 30.452 31.823 -0.108 0.000 0.651 35 V HN 0.042 nan 8.190 nan 0.000 0.449 36 L N 0.175 121.400 121.223 0.004 0.000 1.978 36 L HA -0.296 4.044 4.340 0.001 0.000 0.218 36 L C 2.762 179.593 176.870 -0.065 0.000 1.075 36 L CA 2.363 57.223 54.840 0.034 0.000 0.767 36 L CB -0.422 41.671 42.059 0.057 0.000 0.890 36 L HN 0.460 nan 8.230 nan 0.000 0.434 37 E N -0.796 119.359 120.200 -0.076 0.000 2.058 37 E HA -0.335 4.015 4.350 0.001 0.000 0.194 37 E C 2.043 178.581 176.600 -0.103 0.000 0.997 37 E CA 1.620 57.965 56.400 -0.093 0.000 0.801 37 E CB -0.127 29.526 29.700 -0.077 0.000 0.746 37 E HN 0.460 nan 8.360 nan 0.000 0.450 38 Q N 0.814 120.550 119.800 -0.107 0.000 2.079 38 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 38 Q C 2.171 178.116 176.000 -0.092 0.000 0.974 38 Q CA 1.583 57.322 55.803 -0.106 0.000 0.840 38 Q CB -0.700 27.951 28.738 -0.145 0.000 0.898 38 Q HN 0.340 nan 8.270 nan 0.000 0.430 39 C N -0.683 118.565 119.300 -0.086 0.000 2.413 39 C HA -0.137 4.324 4.460 0.001 0.000 0.277 39 C C 2.659 177.576 174.990 -0.121 0.000 1.228 39 C CA 1.536 60.526 59.018 -0.046 0.000 1.731 39 C CB -1.294 26.472 27.740 0.043 0.000 2.042 39 C HN 0.613 nan 8.230 nan 0.000 0.468 40 V N 0.938 120.713 119.914 -0.232 0.000 2.515 40 V HA -0.119 4.002 4.120 0.001 0.000 0.250 40 V C 2.562 178.561 176.094 -0.158 0.000 1.058 40 V CA 2.399 64.530 62.300 -0.283 0.000 1.064 40 V CB -1.113 30.489 31.823 -0.368 0.000 0.675 40 V HN 0.667 nan 8.190 nan 0.000 0.461 41 R N 0.750 121.179 120.500 -0.118 0.000 2.083 41 R HA -0.203 4.138 4.340 0.001 0.000 0.237 41 R C 2.328 178.589 176.300 -0.064 0.000 1.137 41 R CA 2.396 58.445 56.100 -0.084 0.000 0.951 41 R CB -0.459 29.799 30.300 -0.071 0.000 0.851 41 R HN 0.704 nan 8.270 nan 0.000 0.434 42 E N 0.298 120.468 120.200 -0.050 0.000 2.110 42 E HA -0.206 4.145 4.350 0.001 0.000 0.193 42 E C 2.000 178.591 176.600 -0.015 0.000 0.988 42 E CA 1.141 57.528 56.400 -0.023 0.000 0.804 42 E CB -0.136 29.566 29.700 0.004 0.000 0.745 42 E HN 0.266 nan 8.360 nan 0.000 0.458 43 L N 0.951 122.161 121.223 -0.023 0.000 1.976 43 L HA -0.188 4.152 4.340 0.001 0.000 0.209 43 L C 2.105 178.953 176.870 -0.036 0.000 1.071 43 L CA 1.610 56.447 54.840 -0.005 0.000 0.746 43 L CB -0.265 41.775 42.059 -0.031 0.000 0.890 43 L HN 0.100 nan 8.230 nan 0.000 0.432 44 L N -0.366 120.814 121.223 -0.072 0.000 2.191 44 L HA -0.174 4.166 4.340 0.001 0.000 0.212 44 L C 2.587 179.414 176.870 -0.071 0.000 1.103 44 L CA 1.528 56.317 54.840 -0.085 0.000 0.769 44 L CB -0.621 41.382 42.059 -0.093 0.000 0.908 44 L HN 0.441 nan 8.230 nan 0.000 0.438 45 R N -0.014 120.451 120.500 -0.058 0.000 2.276 45 R HA 0.168 4.509 4.340 0.001 0.000 0.196 45 R C 1.985 178.249 176.300 -0.060 0.000 0.961 45 R CA 0.737 56.804 56.100 -0.054 0.000 1.024 45 R CB -0.306 29.966 30.300 -0.046 0.000 0.940 45 R HN 0.111 nan 8.270 nan 0.000 0.480 46 A N 1.508 124.293 122.820 -0.058 0.000 2.168 46 A HA -0.040 4.281 4.320 0.001 0.000 0.215 46 A C 0.134 177.666 177.584 -0.087 0.000 1.152 46 A CA 0.169 52.155 52.037 -0.086 0.000 0.716 46 A CB -0.350 18.617 19.000 -0.054 0.000 0.794 46 A HN 0.478 nan 8.150 nan 0.000 0.465 47 N N -0.137 118.524 118.700 -0.066 0.000 2.614 47 N HA -0.123 4.618 4.740 0.001 0.000 0.276 47 N C -0.270 175.209 175.510 -0.052 0.000 1.119 47 N CA 0.729 53.739 53.050 -0.067 0.000 0.742 47 N CB -1.317 37.132 38.487 -0.063 0.000 0.900 47 N HN 0.544 nan 8.380 nan 0.000 0.549 48 L N 0.478 121.675 121.223 -0.044 0.000 2.482 48 L HA 0.386 4.726 4.340 0.001 0.000 0.242 48 L C -1.306 175.476 176.870 -0.145 0.000 1.210 48 L CA -1.578 53.241 54.840 -0.035 0.000 0.819 48 L CB -0.268 41.850 42.059 0.098 0.000 1.203 48 L HN 0.087 nan 8.230 nan 0.000 0.495 49 P HA 0.061 nan 4.420 nan 0.000 0.265 49 P C -0.173 176.995 177.300 -0.220 0.000 1.222 49 P CA 0.410 63.313 63.100 -0.329 0.000 0.767 49 P CB 0.228 31.598 31.700 -0.551 0.000 0.801 50 N N 2.175 120.810 118.700 -0.108 0.000 2.776 50 N HA -0.207 4.533 4.740 0.001 0.000 0.250 50 N C 0.361 175.835 175.510 -0.061 0.000 1.112 50 N CA 0.506 53.530 53.050 -0.045 0.000 0.733 50 N CB -1.715 36.777 38.487 0.009 0.000 1.097 50 N HN 0.454 nan 8.380 nan 0.000 0.558 51 I N -0.378 120.096 120.570 -0.160 0.000 2.617 51 I HA -0.054 4.117 4.170 0.001 0.000 0.256 51 I C 1.254 177.257 176.117 -0.189 0.000 1.167 51 I CA 0.785 61.890 61.300 -0.325 0.000 1.469 51 I CB -0.030 37.726 38.000 -0.407 0.000 1.098 51 I HN 0.240 nan 8.210 nan 0.000 0.436 52 N N 1.218 119.848 118.700 -0.117 0.000 2.467 52 N HA -0.073 4.668 4.740 0.001 0.000 0.184 52 N C 1.653 177.129 175.510 -0.056 0.000 1.106 52 N CA 1.044 54.044 53.050 -0.082 0.000 0.892 52 N CB 0.030 38.477 38.487 -0.066 0.000 0.969 52 N HN 0.436 nan 8.380 nan 0.000 0.454 53 K N 0.302 120.675 120.400 -0.045 0.000 2.161 53 K HA 0.168 4.489 4.320 0.001 0.000 0.205 53 K C 0.959 177.556 176.600 -0.006 0.000 1.035 53 K CA 0.604 56.880 56.287 -0.019 0.000 0.970 53 K CB -0.268 32.230 32.500 -0.004 0.000 0.866 53 K HN 0.240 nan 8.250 nan 0.000 0.461 54 C N 0.501 119.811 119.300 0.016 0.000 2.482 54 C HA 0.764 5.224 4.460 0.001 0.000 0.317 54 C C -0.952 174.083 174.990 0.075 0.000 1.197 54 C CA -1.173 57.877 59.018 0.053 0.000 1.432 54 C CB -0.063 27.735 27.740 0.097 0.000 2.062 54 C HN 0.630 nan 8.230 nan 0.000 0.471 55 I N 5.898 126.500 120.570 0.053 0.000 2.336 55 I HA 0.444 4.615 4.170 0.001 0.000 0.292 55 I C -0.541 175.754 176.117 0.295 0.000 0.991 55 I CA -0.211 61.139 61.300 0.082 0.000 1.227 55 I CB 0.724 38.703 38.000 -0.034 0.000 1.366 55 I HN 0.680 nan 8.210 nan 0.000 0.466 56 K N 6.667 127.449 120.400 0.636 0.000 2.235 56 K HA 0.661 4.982 4.320 0.001 0.000 0.266 56 K C -1.379 175.413 176.600 0.320 0.000 0.980 56 K CA -0.648 55.862 56.287 0.371 0.000 0.849 56 K CB 2.425 35.101 32.500 0.293 0.000 1.098 56 K HN 0.342 nan 8.250 nan 0.000 0.445 57 V N 1.310 121.370 119.914 0.244 0.000 2.925 57 V HA 0.741 4.862 4.120 0.001 0.000 0.311 57 V C -1.124 175.083 176.094 0.188 0.000 1.104 57 V CA -0.908 61.539 62.300 0.244 0.000 0.954 57 V CB 2.023 34.021 31.823 0.291 0.000 1.022 57 V HN 0.914 nan 8.190 nan 0.000 0.427 58 A N 1.930 124.812 122.820 0.104 0.000 2.475 58 A HA 0.796 5.116 4.320 0.001 0.000 0.301 58 A C -1.558 176.118 177.584 0.154 0.000 1.059 58 A CA -0.509 51.633 52.037 0.175 0.000 0.710 58 A CB 1.797 20.881 19.000 0.139 0.000 1.288 58 A HN 0.821 nan 8.150 nan 0.000 0.408 59 D N 1.614 122.145 120.400 0.218 0.000 2.303 59 D HA 0.530 5.170 4.640 0.001 0.000 0.236 59 D C -0.907 175.527 176.300 0.224 0.000 1.068 59 D CA -0.078 54.059 54.000 0.228 0.000 0.830 59 D CB 0.714 41.646 40.800 0.219 0.000 1.109 59 D HN 0.389 nan 8.370 nan 0.000 0.496 60 L N 3.808 125.137 121.223 0.176 0.000 2.255 60 L HA 0.610 4.951 4.340 0.001 0.000 0.289 60 L C 1.120 178.152 176.870 0.270 0.000 1.046 60 L CA -0.720 54.249 54.840 0.214 0.000 0.816 60 L CB 1.368 43.483 42.059 0.093 0.000 1.197 60 L HN 0.785 nan 8.230 nan 0.000 0.427 61 G N 1.786 110.781 108.800 0.325 0.000 2.270 61 G HA2 -0.240 3.721 3.960 0.001 0.000 0.224 61 G HA3 -0.240 3.721 3.960 0.001 0.000 0.224 61 G C 0.647 175.631 174.900 0.140 0.000 1.079 61 G CA -0.030 45.227 45.100 0.262 0.000 0.807 61 G HN 0.929 nan 8.290 nan 0.000 0.492 62 C N -1.522 117.838 119.300 0.100 0.000 2.456 62 C HA 0.566 5.027 4.460 0.001 0.000 0.279 62 C C 2.548 177.526 174.990 -0.019 0.000 1.427 62 C CA 0.906 59.966 59.018 0.070 0.000 1.778 62 C CB -1.369 26.422 27.740 0.085 0.000 1.842 62 C HN 2.536 nan 8.230 nan 0.000 0.531 63 A N 0.390 123.137 122.820 -0.120 0.000 5.584 63 A HA -0.251 4.070 4.320 0.001 0.000 0.303 63 A C 1.443 178.884 177.584 -0.238 0.000 1.923 63 A CA 1.829 53.727 52.037 -0.230 0.000 0.717 63 A CB -2.209 16.658 19.000 -0.221 0.000 1.281 63 A HN 1.465 nan 8.150 nan 0.000 0.379 64 S N -2.718 112.907 115.700 -0.124 0.000 2.483 64 S HA 0.423 4.894 4.470 0.001 0.000 0.280 64 S C 0.918 175.513 174.600 -0.007 0.000 1.059 64 S CA 1.281 59.408 58.200 -0.122 0.000 1.359 64 S CB -0.487 62.611 63.200 -0.170 0.000 1.171 64 S HN 1.992 nan 8.310 nan 0.000 0.625 65 G N 2.157 111.022 108.800 0.109 0.000 2.546 65 G HA2 0.327 4.287 3.960 0.001 0.000 0.239 65 G HA3 0.327 4.287 3.960 0.001 0.000 0.239 65 G C -1.435 173.476 174.900 0.018 0.000 1.476 65 G CA -0.128 45.017 45.100 0.075 0.000 1.064 65 G HN 0.251 nan 8.290 nan 0.000 0.561 66 P HA -0.073 nan 4.420 nan 0.000 0.221 66 P C 1.095 178.393 177.300 -0.003 0.000 1.150 66 P CA 1.011 64.107 63.100 -0.006 0.000 0.800 66 P CB -0.002 31.693 31.700 -0.008 0.000 0.787 67 N N -0.504 118.202 118.700 0.010 0.000 2.272 67 N HA -0.134 4.606 4.740 0.001 0.000 0.185 67 N C 1.926 177.454 175.510 0.028 0.000 1.014 67 N CA 1.526 54.591 53.050 0.026 0.000 0.870 67 N CB -0.352 38.168 38.487 0.054 0.000 0.975 67 N HN 0.249 nan 8.380 nan 0.000 0.433 68 T N 0.658 115.222 114.554 0.017 0.000 2.812 68 T HA -0.008 4.343 4.350 0.001 0.000 0.264 68 T C 1.677 176.332 174.700 -0.074 0.000 1.042 68 T CA 0.681 62.777 62.100 -0.006 0.000 1.140 68 T CB -0.110 68.747 68.868 -0.019 0.000 0.870 68 T HN 0.124 nan 8.240 nan 0.000 0.445 69 L N 0.443 121.583 121.223 -0.138 0.000 2.552 69 L HA 0.231 4.572 4.340 0.001 0.000 0.227 69 L C 2.295 179.095 176.870 -0.117 0.000 1.146 69 L CA 0.244 54.903 54.840 -0.300 0.000 0.858 69 L CB -0.284 41.485 42.059 -0.483 0.000 0.969 69 L HN 0.321 nan 8.230 nan 0.000 0.451 70 L N -1.164 120.046 121.223 -0.021 0.000 2.179 70 L HA -0.085 4.255 4.340 0.001 0.000 0.208 70 L C 2.489 179.375 176.870 0.027 0.000 1.096 70 L CA 0.921 55.781 54.840 0.035 0.000 0.779 70 L CB -0.673 41.401 42.059 0.025 0.000 0.922 70 L HN 0.154 nan 8.230 nan 0.000 0.443 71 T N -0.284 114.272 114.554 0.003 0.000 2.701 71 T HA -0.134 4.217 4.350 0.001 0.000 0.263 71 T C 2.066 176.750 174.700 -0.027 0.000 1.040 71 T CA 1.321 63.408 62.100 -0.022 0.000 1.147 71 T CB -0.189 68.672 68.868 -0.012 0.000 0.865 71 T HN 0.011 nan 8.240 nan 0.000 0.426 72 V N 1.701 121.602 119.914 -0.022 0.000 2.278 72 V HA -0.274 3.847 4.120 0.001 0.000 0.251 72 V C 2.593 178.774 176.094 0.144 0.000 1.062 72 V CA 2.145 64.459 62.300 0.022 0.000 1.038 72 V CB -0.668 31.099 31.823 -0.093 0.000 0.646 72 V HN 0.370 nan 8.190 nan 0.000 0.447 73 R N -0.031 120.598 120.500 0.215 0.000 2.096 73 R HA -0.223 4.118 4.340 0.001 0.000 0.240 73 R C 2.095 178.464 176.300 0.115 0.000 1.139 73 R CA 2.325 58.586 56.100 0.268 0.000 0.952 73 R CB -0.437 30.031 30.300 0.280 0.000 0.854 73 R HN 0.536 nan 8.270 nan 0.000 0.436 74 D N 0.143 120.579 120.400 0.061 0.000 2.144 74 D HA -0.144 4.497 4.640 0.001 0.000 0.199 74 D C 1.897 178.198 176.300 0.000 0.000 0.984 74 D CA 1.214 55.224 54.000 0.016 0.000 0.834 74 D CB -0.110 40.688 40.800 -0.004 0.000 0.955 74 D HN 0.345 nan 8.370 nan 0.000 0.465 75 I N 0.224 120.797 120.570 0.004 0.000 2.179 75 I HA -0.229 3.942 4.170 0.001 0.000 0.242 75 I C 2.392 178.515 176.117 0.010 0.000 1.088 75 I CA 0.589 61.891 61.300 0.004 0.000 1.357 75 I CB -0.111 37.917 38.000 0.047 0.000 1.051 75 I HN -0.111 nan 8.210 nan 0.000 0.409 76 V N 0.387 120.333 119.914 0.054 0.000 2.287 76 V HA -0.328 3.793 4.120 0.001 0.000 0.248 76 V C 2.404 178.505 176.094 0.012 0.000 1.053 76 V CA 1.905 64.236 62.300 0.052 0.000 1.027 76 V CB -0.734 31.153 31.823 0.107 0.000 0.646 76 V HN 0.479 nan 8.190 nan 0.000 0.447 77 Q N -0.476 119.330 119.800 0.011 0.000 2.124 77 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 77 Q C 2.509 178.490 176.000 -0.032 0.000 0.977 77 Q CA 1.787 57.583 55.803 -0.012 0.000 0.850 77 Q CB -0.240 28.493 28.738 -0.008 0.000 0.901 77 Q HN 0.580 nan 8.270 nan 0.000 0.429 78 S N 0.646 116.321 115.700 -0.042 0.000 2.382 78 S HA -0.115 4.355 4.470 0.001 0.000 0.228 78 S C 1.880 176.429 174.600 -0.084 0.000 1.027 78 S CA 0.948 59.106 58.200 -0.070 0.000 0.991 78 S CB -0.116 63.027 63.200 -0.094 0.000 0.823 78 S HN 0.291 nan 8.310 nan 0.000 0.469 79 I N 1.244 121.767 120.570 -0.078 0.000 2.286 79 I HA -0.131 4.039 4.170 0.001 0.000 0.245 79 I C 1.860 177.941 176.117 -0.060 0.000 1.104 79 I CA 1.011 62.263 61.300 -0.079 0.000 1.397 79 I CB -0.280 37.682 38.000 -0.064 0.000 1.072 79 I HN 0.119 nan 8.210 nan 0.000 0.417 80 D N 0.841 121.214 120.400 -0.045 0.000 2.178 80 D HA -0.161 4.479 4.640 0.001 0.000 0.202 80 D C 2.060 178.335 176.300 -0.042 0.000 0.974 80 D CA 0.934 54.910 54.000 -0.040 0.000 0.841 80 D CB -0.137 40.643 40.800 -0.032 0.000 0.953 80 D HN 0.156 nan 8.370 nan 0.000 0.478 81 K N 0.404 120.777 120.400 -0.045 0.000 2.160 81 K HA -0.116 4.205 4.320 0.001 0.000 0.206 81 K C 1.805 178.377 176.600 -0.047 0.000 1.047 81 K CA 0.660 56.920 56.287 -0.044 0.000 0.930 81 K CB 0.102 32.574 32.500 -0.048 0.000 0.720 81 K HN -0.027 nan 8.250 nan 0.000 0.450 82 V N 0.599 120.481 119.914 -0.053 0.000 2.515 82 V HA -0.102 4.019 4.120 0.001 0.000 0.250 82 V C 1.388 177.454 176.094 -0.047 0.000 1.058 82 V CA 1.371 63.639 62.300 -0.054 0.000 1.064 82 V CB -0.586 31.199 31.823 -0.065 0.000 0.675 82 V HN 0.415 nan 8.190 nan 0.000 0.461 83 G N 0.778 109.551 108.800 -0.045 0.000 2.624 83 G HA2 0.413 4.373 3.960 0.001 0.000 0.292 83 G HA3 0.413 4.373 3.960 0.001 0.000 0.292 83 G C -0.078 174.801 174.900 -0.035 0.000 0.777 83 G CA 0.975 46.052 45.100 -0.040 0.000 1.883 83 G HN 0.687 nan 8.290 nan 0.000 0.505 91 E N 0.684 120.867 120.200 -0.028 0.000 2.234 91 E HA 0.517 4.867 4.350 0.001 0.000 0.266 91 E C -1.185 175.396 176.600 -0.031 0.000 0.877 91 E CA -0.880 55.503 56.400 -0.028 0.000 0.758 91 E CB 1.614 31.299 29.700 -0.025 0.000 1.170 91 E HN 0.258 nan 8.360 nan 0.000 0.415 92 R N 3.471 123.952 120.500 -0.032 0.000 2.500 92 R HA 0.017 4.358 4.340 0.001 0.000 0.281 92 R C -1.772 174.508 176.300 -0.033 0.000 0.953 92 R CA -0.565 55.514 56.100 -0.034 0.000 1.108 92 R CB -0.414 29.866 30.300 -0.033 0.000 0.901 92 R HN 0.402 nan 8.270 nan 0.000 0.410 93 P HA 0.009 nan 4.420 nan 0.000 0.271 93 P C -0.516 176.770 177.300 -0.024 0.000 1.218 93 P CA -0.185 62.895 63.100 -0.034 0.000 0.780 93 P CB 0.617 32.289 31.700 -0.047 0.000 0.901 94 T N 2.623 117.167 114.554 -0.017 0.000 2.930 94 T HA 0.271 4.622 4.350 0.001 0.000 0.306 94 T C 0.576 175.278 174.700 0.004 0.000 1.045 94 T CA 0.261 62.354 62.100 -0.011 0.000 1.134 94 T CB -0.125 68.740 68.868 -0.006 0.000 0.961 94 T HN 0.222 nan 8.240 nan 0.000 0.545 95 I N 2.561 123.135 120.570 0.007 0.000 2.436 95 I HA 0.335 4.506 4.170 0.001 0.000 0.289 95 I C 0.052 176.172 176.117 0.004 0.000 1.010 95 I CA -0.725 60.591 61.300 0.026 0.000 1.098 95 I CB 1.880 39.904 38.000 0.041 0.000 1.266 95 I HN 0.490 nan 8.210 nan 0.000 0.434 96 Q N 6.993 126.786 119.800 -0.011 0.000 2.347 96 Q HA 0.595 4.936 4.340 0.001 0.000 0.262 96 Q C -1.405 174.461 176.000 -0.224 0.000 0.980 96 Q CA -0.491 55.224 55.803 -0.147 0.000 0.867 96 Q CB 1.449 30.106 28.738 -0.134 0.000 1.242 96 Q HN 0.621 nan 8.270 nan 0.000 0.453 97 I N 4.463 124.868 120.570 -0.275 0.000 2.406 97 I HA 0.362 4.533 4.170 0.001 0.000 0.290 97 I C -0.953 174.996 176.117 -0.281 0.000 0.999 97 I CA -0.808 60.402 61.300 -0.150 0.000 1.124 97 I CB 1.082 39.092 38.000 0.017 0.000 1.289 97 I HN 0.544 nan 8.210 nan 0.000 0.441 98 F N 6.081 126.117 119.950 0.144 0.000 2.436 98 F HA 0.485 5.012 4.527 0.001 0.000 0.340 98 F C -0.018 175.920 175.800 0.231 0.000 1.113 98 F CA -0.681 57.450 58.000 0.219 0.000 1.022 98 F CB 1.157 40.370 39.000 0.355 0.000 1.128 98 F HN 0.138 nan 8.300 nan 0.000 0.466 99 L N 4.241 125.699 121.223 0.392 0.000 2.257 99 L HA 0.340 4.681 4.340 0.001 0.000 0.290 99 L C -0.138 176.962 176.870 0.383 0.000 1.044 99 L CA -0.476 54.570 54.840 0.343 0.000 0.810 99 L CB 0.824 43.070 42.059 0.313 0.000 1.193 99 L HN 0.656 nan 8.230 nan 0.000 0.425 100 N N 3.283 122.178 118.700 0.325 0.000 2.399 100 N HA 0.343 5.084 4.740 0.001 0.000 0.295 100 N C -1.583 174.064 175.510 0.229 0.000 1.048 100 N CA -0.165 53.040 53.050 0.259 0.000 0.886 100 N CB 2.357 40.965 38.487 0.201 0.000 1.185 100 N HN 0.639 nan 8.380 nan 0.000 0.487 101 D N 2.130 122.671 120.400 0.234 0.000 2.692 101 D HA 0.320 4.961 4.640 0.001 0.000 0.303 101 D C -0.393 175.860 176.300 -0.078 0.000 1.278 101 D CA -0.427 53.577 54.000 0.006 0.000 0.852 101 D CB 1.542 42.233 40.800 -0.182 0.000 1.375 101 D HN 0.388 nan 8.370 nan 0.000 0.453 102 L N 1.386 122.478 121.223 -0.219 0.000 2.473 102 L HA 0.114 4.454 4.340 0.001 0.000 0.268 102 L C 1.633 178.410 176.870 -0.154 0.000 1.215 102 L CA -0.457 54.213 54.840 -0.284 0.000 0.823 102 L CB 0.166 42.080 42.059 -0.243 0.000 1.099 102 L HN 0.460 nan 8.230 nan 0.000 0.483 103 F N 0.816 120.784 119.950 0.030 0.000 2.147 103 F HA -0.153 4.374 4.527 0.001 0.000 0.301 103 F C -0.053 175.790 175.800 0.072 0.000 1.084 103 F CA 1.218 59.256 58.000 0.063 0.000 1.268 103 F CB -1.709 37.294 39.000 0.006 0.000 1.009 103 F HN 0.519 nan 8.300 nan 0.000 0.486 104 P HA -0.004 nan 4.420 nan 0.000 0.249 104 P C -0.178 177.105 177.300 -0.028 0.000 1.229 104 P CA 0.199 63.339 63.100 0.068 0.000 0.788 104 P CB -0.317 31.396 31.700 0.022 0.000 1.072 105 N N 1.572 120.211 118.700 -0.101 0.000 2.344 105 N HA -0.064 4.677 4.740 0.001 0.000 0.236 105 N C -0.029 175.283 175.510 -0.330 0.000 1.279 105 N CA 0.319 53.166 53.050 -0.338 0.000 0.882 105 N CB 0.013 38.099 38.487 -0.669 0.000 1.110 105 N HN -0.222 nan 8.380 nan 0.000 0.436 106 D N 2.302 122.484 120.400 -0.362 0.000 2.558 106 D HA 0.099 4.740 4.640 0.001 0.000 0.221 106 D C 0.331 176.420 176.300 -0.351 0.000 1.143 106 D CA -0.129 53.724 54.000 -0.244 0.000 1.010 106 D CB -0.774 39.935 40.800 -0.152 0.000 1.068 106 D HN 0.422 nan 8.370 nan 0.000 0.511 107 F N 1.222 121.022 119.950 -0.249 0.000 2.186 107 F HA -0.123 4.405 4.527 0.001 0.000 0.299 107 F C 2.114 177.582 175.800 -0.553 0.000 1.090 107 F CA 0.480 58.180 58.000 -0.500 0.000 1.307 107 F CB -0.350 38.288 39.000 -0.603 0.000 1.019 107 F HN 0.245 nan 8.300 nan 0.000 0.489 108 N N 0.288 118.929 118.700 -0.099 0.000 2.060 108 N HA -0.219 4.522 4.740 0.001 0.000 0.195 108 N C 2.111 177.635 175.510 0.022 0.000 1.028 108 N CA 2.043 55.101 53.050 0.013 0.000 0.861 108 N CB -0.877 37.639 38.487 0.048 0.000 1.029 108 N HN 0.347 nan 8.380 nan 0.000 0.428 109 S N -0.456 115.224 115.700 -0.033 0.000 2.414 109 S HA 0.013 4.484 4.470 0.001 0.000 0.227 109 S C 2.158 176.753 174.600 -0.007 0.000 1.022 109 S CA 0.694 58.888 58.200 -0.010 0.000 0.958 109 S CB -0.591 62.592 63.200 -0.030 0.000 0.797 109 S HN 0.055 nan 8.310 nan 0.000 0.493 110 V N 1.224 121.103 119.914 -0.059 0.000 2.295 110 V HA -0.094 4.026 4.120 0.001 0.000 0.246 110 V C 2.369 178.542 176.094 0.131 0.000 1.049 110 V CA 1.659 63.944 62.300 -0.025 0.000 1.024 110 V CB -1.008 30.760 31.823 -0.091 0.000 0.648 110 V HN 0.387 nan 8.190 nan 0.000 0.447 111 F N 0.808 120.774 119.950 0.027 0.000 2.134 111 F HA -0.103 4.425 4.527 0.001 0.000 0.299 111 F C 2.317 178.123 175.800 0.009 0.000 1.097 111 F CA 1.175 59.190 58.000 0.025 0.000 1.264 111 F CB -0.996 38.043 39.000 0.065 0.000 1.001 111 F HN 0.143 nan 8.300 nan 0.000 0.479 112 K N 0.108 120.627 120.400 0.199 0.000 2.152 112 K HA -0.143 4.178 4.320 0.001 0.000 0.206 112 K C 1.877 178.523 176.600 0.076 0.000 1.048 112 K CA 0.962 57.317 56.287 0.114 0.000 0.933 112 K CB -0.321 32.230 32.500 0.086 0.000 0.721 112 K HN 0.253 nan 8.250 nan 0.000 0.447 113 L N 0.596 121.856 121.223 0.062 0.000 2.554 113 L HA -0.017 4.324 4.340 0.001 0.000 0.226 113 L C 1.758 178.640 176.870 0.020 0.000 1.137 113 L CA 0.116 54.979 54.840 0.038 0.000 0.863 113 L CB -0.152 41.916 42.059 0.015 0.000 0.985 113 L HN 0.165 nan 8.230 nan 0.000 0.451 114 L N 0.164 121.375 121.223 -0.021 0.000 2.056 114 L HA -0.117 4.224 4.340 0.001 0.000 0.207 114 L C -0.092 176.682 176.870 -0.160 0.000 1.078 114 L CA 1.326 56.053 54.840 -0.188 0.000 0.749 114 L CB -1.578 40.315 42.059 -0.277 0.000 0.901 114 L HN 0.220 nan 8.230 nan 0.000 0.433 115 P HA -0.205 nan 4.420 nan 0.000 0.216 115 P C 1.830 179.194 177.300 0.106 0.000 1.157 115 P CA 2.098 65.264 63.100 0.110 0.000 0.880 115 P CB -0.063 31.693 31.700 0.092 0.000 0.791 116 S N -1.649 114.100 115.700 0.081 0.000 2.387 116 S HA -0.162 4.309 4.470 0.001 0.000 0.226 116 S C 1.918 176.568 174.600 0.083 0.000 1.026 116 S CA 0.658 58.904 58.200 0.075 0.000 0.972 116 S CB -1.783 61.456 63.200 0.066 0.000 0.814 116 S HN 0.055 nan 8.310 nan 0.000 0.477 117 F N 1.842 121.756 119.950 -0.060 0.000 2.134 117 F HA -0.056 4.471 4.527 0.001 0.000 0.299 117 F C 2.024 177.824 175.800 -0.001 0.000 1.097 117 F CA 1.158 59.113 58.000 -0.075 0.000 1.264 117 F CB -0.505 38.394 39.000 -0.168 0.000 1.001 117 F HN 0.096 nan 8.300 nan 0.000 0.479 118 Y N 0.547 120.844 120.300 -0.005 0.000 2.293 118 Y HA -0.049 4.501 4.550 0.001 0.000 0.291 118 Y C 2.584 178.399 175.900 -0.141 0.000 1.137 118 Y CA 1.035 59.073 58.100 -0.103 0.000 1.202 118 Y CB -0.892 37.585 38.460 0.028 0.000 0.990 118 Y HN 0.032 nan 8.280 nan 0.000 0.537 119 R N -0.036 120.507 120.500 0.071 0.000 2.066 119 R HA -0.158 4.183 4.340 0.001 0.000 0.232 119 R C 2.160 178.426 176.300 -0.056 0.000 1.131 119 R CA 1.441 57.548 56.100 0.011 0.000 0.955 119 R CB -0.198 30.118 30.300 0.026 0.000 0.851 119 R HN 0.113 nan 8.270 nan 0.000 0.432 120 K N 0.492 120.830 120.400 -0.105 0.000 2.044 120 K HA -0.181 4.140 4.320 0.001 0.000 0.210 120 K C 1.914 178.399 176.600 -0.191 0.000 1.049 120 K CA 1.298 57.498 56.287 -0.145 0.000 0.927 120 K CB -0.366 32.034 32.500 -0.167 0.000 0.713 120 K HN -0.033 nan 8.250 nan 0.000 0.443 121 L N 1.238 122.278 121.223 -0.305 0.000 2.042 121 L HA -0.206 4.134 4.340 0.001 0.000 0.210 121 L C 2.217 179.012 176.870 -0.126 0.000 1.076 121 L CA 1.803 56.495 54.840 -0.247 0.000 0.749 121 L CB -0.615 41.280 42.059 -0.274 0.000 0.893 121 L HN 0.302 nan 8.230 nan 0.000 0.432 122 E N -1.163 118.982 120.200 -0.092 0.000 2.072 122 E HA -0.233 4.117 4.350 0.001 0.000 0.191 122 E C 2.420 178.988 176.600 -0.054 0.000 0.985 122 E CA 1.402 57.765 56.400 -0.061 0.000 0.801 122 E CB 0.138 29.812 29.700 -0.043 0.000 0.750 122 E HN 0.205 nan 8.360 nan 0.000 0.452 123 K N 0.473 120.839 120.400 -0.056 0.000 1.973 123 K HA -0.120 4.201 4.320 0.001 0.000 0.210 123 K C 1.840 178.411 176.600 -0.048 0.000 1.045 123 K CA 1.883 58.143 56.287 -0.045 0.000 0.937 123 K CB -0.321 32.155 32.500 -0.039 0.000 0.721 123 K HN 0.282 nan 8.250 nan 0.000 0.438 124 E N -0.817 119.346 120.200 -0.060 0.000 2.385 124 E HA 0.085 4.436 4.350 0.001 0.000 0.194 124 E C 1.144 177.712 176.600 -0.054 0.000 1.013 124 E CA 0.899 57.266 56.400 -0.054 0.000 0.866 124 E CB 0.131 29.797 29.700 -0.056 0.000 0.832 124 E HN 0.383 nan 8.360 nan 0.000 0.500 125 N N -1.441 117.221 118.700 -0.064 0.000 2.166 125 N HA 0.108 4.849 4.740 0.001 0.000 0.213 125 N C 0.544 176.024 175.510 -0.050 0.000 1.222 125 N CA 0.591 53.606 53.050 -0.058 0.000 0.900 125 N CB 1.784 40.227 38.487 -0.074 0.000 1.055 125 N HN 0.136 nan 8.380 nan 0.000 0.515 126 G N 1.124 109.895 108.800 -0.049 0.000 2.168 126 G HA2 -0.349 3.612 3.960 0.001 0.000 0.263 126 G HA3 -0.349 3.612 3.960 0.001 0.000 0.263 126 G C 0.195 175.068 174.900 -0.044 0.000 0.977 126 G CA 0.209 45.284 45.100 -0.042 0.000 0.659 126 G HN 0.363 nan 8.290 nan 0.000 0.533 127 R N 1.048 121.518 120.500 -0.051 0.000 2.196 127 R HA 0.480 4.821 4.340 0.001 0.000 0.340 127 R C 1.032 177.297 176.300 -0.057 0.000 1.043 127 R CA 0.057 56.127 56.100 -0.050 0.000 0.883 127 R CB 0.493 30.765 30.300 -0.047 0.000 1.078 127 R HN 0.322 nan 8.270 nan 0.000 0.462 128 K N 4.493 124.859 120.400 -0.056 0.000 2.436 128 K HA 0.094 4.414 4.320 0.001 0.000 0.275 128 K C 0.283 176.827 176.600 -0.094 0.000 0.999 128 K CA -0.239 56.010 56.287 -0.064 0.000 0.980 128 K CB 0.117 32.584 32.500 -0.055 0.000 0.919 128 K HN 0.536 nan 8.250 nan 0.000 0.484 129 I N 2.353 122.860 120.570 -0.105 0.000 2.683 129 I HA 0.286 4.457 4.170 0.001 0.000 0.286 129 I C 1.717 177.718 176.117 -0.195 0.000 1.175 129 I CA 1.518 62.713 61.300 -0.175 0.000 1.429 129 I CB 0.129 38.052 38.000 -0.130 0.000 1.371 129 I HN 1.109 nan 8.210 nan 0.000 0.569 130 G N 3.787 112.410 108.800 -0.295 0.000 2.213 130 G HA2 -0.308 3.652 3.960 0.001 0.000 0.236 130 G HA3 -0.308 3.652 3.960 0.001 0.000 0.236 130 G C 0.881 175.687 174.900 -0.157 0.000 0.991 130 G CA 0.419 45.389 45.100 -0.217 0.000 0.629 130 G HN 0.704 nan 8.290 nan 0.000 0.517 131 S N -1.889 113.727 115.700 -0.139 0.000 2.524 131 S HA 0.408 4.879 4.470 0.001 0.000 0.216 131 S C 0.912 175.475 174.600 -0.062 0.000 0.987 131 S CA 0.690 58.841 58.200 -0.083 0.000 0.909 131 S CB 0.497 63.660 63.200 -0.062 0.000 0.781 131 S HN 1.276 nan 8.310 nan 0.000 0.521 132 C N 2.468 121.717 119.300 -0.085 0.000 2.293 132 C HA 0.686 5.146 4.460 0.001 0.000 0.323 132 C C -0.694 174.295 174.990 -0.001 0.000 1.240 132 C CA -1.090 57.937 59.018 0.016 0.000 1.497 132 C CB -0.606 27.218 27.740 0.139 0.000 2.171 132 C HN 0.621 nan 8.230 nan 0.000 0.465 133 L N 7.925 129.154 121.223 0.010 0.000 2.301 133 L HA 0.538 4.878 4.340 0.001 0.000 0.278 133 L C -0.278 176.601 176.870 0.014 0.000 1.022 133 L CA -0.121 54.714 54.840 -0.009 0.000 0.854 133 L CB 0.659 42.676 42.059 -0.070 0.000 1.226 133 L HN 0.540 nan 8.230 nan 0.000 0.429 134 I N 2.380 123.044 120.570 0.156 0.000 2.336 134 I HA 0.671 4.841 4.170 0.001 0.000 0.292 134 I C 0.691 176.832 176.117 0.040 0.000 0.991 134 I CA -0.171 61.185 61.300 0.093 0.000 1.227 134 I CB 1.644 39.730 38.000 0.144 0.000 1.366 134 I HN 0.609 nan 8.210 nan 0.000 0.466 135 G N 3.898 112.711 108.800 0.022 0.000 2.798 135 G HA2 0.838 4.798 3.960 0.001 0.000 0.286 135 G HA3 0.838 4.798 3.960 0.001 0.000 0.286 135 G C -1.853 173.231 174.900 0.307 0.000 1.389 135 G CA -0.702 44.466 45.100 0.113 0.000 0.894 135 G HN 0.724 nan 8.290 nan 0.000 0.488 136 A N -0.538 122.497 122.820 0.358 0.000 2.365 136 A HA 0.740 5.060 4.320 0.001 0.000 0.318 136 A C -0.833 176.841 177.584 0.150 0.000 1.091 136 A CA -0.686 51.483 52.037 0.219 0.000 0.763 136 A CB 1.861 20.773 19.000 -0.146 0.000 1.248 136 A HN 0.831 nan 8.150 nan 0.000 0.442 137 M N 4.588 124.257 119.600 0.115 0.000 1.987 137 M HA 0.395 4.876 4.480 0.001 0.000 0.298 137 M C -2.694 173.502 176.300 -0.173 0.000 0.892 137 M CA -2.523 52.751 55.300 -0.044 0.000 0.885 137 M CB 1.401 33.944 32.600 -0.095 0.000 1.469 137 M HN 0.423 nan 8.290 nan 0.000 0.389 138 P HA 0.733 nan 4.420 nan 0.000 0.276 138 P C -0.128 176.784 177.300 -0.646 0.000 1.244 138 P CA 0.184 63.054 63.100 -0.383 0.000 0.801 138 P CB 1.331 32.794 31.700 -0.395 0.000 1.006 139 G N -0.347 107.897 108.800 -0.927 0.000 2.351 139 G HA2 0.088 4.049 3.960 0.001 0.000 0.353 139 G HA3 0.088 4.049 3.960 0.001 0.000 0.353 139 G C -0.981 173.617 174.900 -0.502 0.000 1.358 139 G CA -0.630 43.862 45.100 -1.014 0.000 0.995 139 G HN 0.525 nan 8.290 nan 0.000 0.611 140 S N -0.571 114.940 115.700 -0.315 0.000 2.537 140 S HA 0.368 4.839 4.470 0.001 0.000 0.286 140 S C 1.537 176.033 174.600 -0.174 0.000 1.299 140 S CA 0.438 58.475 58.200 -0.271 0.000 1.067 140 S CB -0.186 62.972 63.200 -0.071 0.000 0.864 140 S HN 1.486 nan 8.310 nan 0.000 0.494 141 F N 4.086 123.989 119.950 -0.078 0.000 2.802 141 F HA 0.245 4.773 4.527 0.001 0.000 0.300 141 F C 0.533 176.380 175.800 0.078 0.000 1.168 141 F CA -0.338 57.700 58.000 0.062 0.000 1.433 141 F CB -1.129 37.974 39.000 0.171 0.000 1.115 141 F HN 0.560 nan 8.300 nan 0.000 0.582 142 Y N 1.109 121.671 120.300 0.437 0.000 2.490 142 Y HA 0.243 4.793 4.550 0.001 0.000 0.281 142 Y C 1.108 177.054 175.900 0.077 0.000 1.174 142 Y CA -0.592 57.681 58.100 0.288 0.000 1.295 142 Y CB -0.741 37.848 38.460 0.216 0.000 1.062 142 Y HN 0.191 nan 8.280 nan 0.000 0.522 143 S N -0.626 115.153 115.700 0.131 0.000 2.715 143 S HA 0.550 5.021 4.470 0.001 0.000 0.307 143 S C -0.457 174.102 174.600 -0.068 0.000 1.119 143 S CA -1.286 56.927 58.200 0.022 0.000 0.937 143 S CB 1.997 65.220 63.200 0.037 0.000 1.150 143 S HN 0.221 nan 8.310 nan 0.000 0.521 144 R N -0.147 120.299 120.500 -0.090 0.000 2.491 144 R HA 0.393 4.734 4.340 0.001 0.000 0.283 144 R C -0.198 176.001 176.300 -0.167 0.000 1.072 144 R CA -0.125 55.901 56.100 -0.124 0.000 1.048 144 R CB -0.007 30.233 30.300 -0.099 0.000 0.983 144 R HN 0.817 nan 8.270 nan 0.000 0.450 145 L N 3.709 124.768 121.223 -0.273 0.000 2.803 145 L HA 0.361 4.702 4.340 0.001 0.000 0.246 145 L C -0.617 175.639 176.870 -1.024 0.000 1.100 145 L CA -0.186 54.246 54.840 -0.680 0.000 0.919 145 L CB 0.401 41.896 42.059 -0.941 0.000 1.285 145 L HN 0.502 nan 8.230 nan 0.000 0.522 146 F N -0.912 118.966 119.950 -0.120 0.000 2.613 146 F HA 0.560 5.087 4.527 0.001 0.000 0.314 146 F C -2.435 173.274 175.800 -0.152 0.000 1.075 146 F CA -2.839 55.045 58.000 -0.194 0.000 0.945 146 F CB 0.396 39.251 39.000 -0.242 0.000 1.310 146 F HN -0.368 nan 8.300 nan 0.000 0.467 147 P HA 0.100 nan 4.420 nan 0.000 0.270 147 P C -0.854 176.406 177.300 -0.067 0.000 1.223 147 P CA -0.313 62.771 63.100 -0.027 0.000 0.785 147 P CB 0.468 32.147 31.700 -0.035 0.000 0.923 148 E N 1.017 121.164 120.200 -0.087 0.000 2.414 148 E HA -0.033 4.317 4.350 0.001 0.000 0.263 148 E C -0.125 176.345 176.600 -0.216 0.000 1.000 148 E CA 0.212 56.540 56.400 -0.120 0.000 0.914 148 E CB -0.306 29.340 29.700 -0.090 0.000 0.948 148 E HN 0.368 nan 8.360 nan 0.000 0.444 149 E N 1.180 121.197 120.200 -0.306 0.000 2.222 149 E HA -0.244 4.107 4.350 0.001 0.000 0.189 149 E C -0.046 175.894 176.600 -1.100 0.000 1.415 149 E CA 0.586 56.626 56.400 -0.600 0.000 0.689 149 E CB -1.168 28.331 29.700 -0.336 0.000 1.107 149 E HN 0.563 nan 8.360 nan 0.000 0.350 150 S N -1.510 113.654 115.700 -0.894 0.000 2.649 150 S HA 0.238 4.708 4.470 0.001 0.000 0.246 150 S C 0.618 174.871 174.600 -0.579 0.000 1.057 150 S CA -0.549 57.221 58.200 -0.718 0.000 1.051 150 S CB 0.626 63.657 63.200 -0.282 0.000 1.018 150 S HN 0.122 nan 8.310 nan 0.000 0.569 151 M N 1.485 120.751 119.600 -0.556 0.000 2.528 151 M HA 0.471 4.952 4.480 0.001 0.000 0.321 151 M C 0.062 176.325 176.300 -0.061 0.000 1.153 151 M CA -0.211 54.922 55.300 -0.279 0.000 0.951 151 M CB 1.207 33.614 32.600 -0.322 0.000 1.705 151 M HN 0.167 nan 8.290 nan 0.000 0.451 152 H N 0.189 119.421 119.070 0.269 0.000 2.516 152 H HA 0.273 4.830 4.556 0.001 0.000 0.284 152 H C -0.853 174.684 175.328 0.349 0.000 0.999 152 H CA 0.529 56.776 56.048 0.331 0.000 1.303 152 H CB 0.850 30.774 29.762 0.270 0.000 1.452 152 H HN 0.433 nan 8.280 nan 0.000 0.530 153 F N 1.117 121.191 119.950 0.208 0.000 2.604 153 F HA 0.434 4.961 4.527 0.001 0.000 0.316 153 F C -2.197 173.667 175.800 0.105 0.000 1.136 153 F CA -1.143 56.952 58.000 0.159 0.000 0.989 153 F CB 1.177 40.270 39.000 0.155 0.000 1.258 153 F HN -0.231 nan 8.300 nan 0.000 0.451 154 L N 6.137 126.998 121.223 -0.603 0.000 2.362 154 L HA 0.539 4.880 4.340 0.001 0.000 0.271 154 L C -1.100 175.337 176.870 -0.723 0.000 1.002 154 L CA -0.860 53.663 54.840 -0.527 0.000 0.818 154 L CB 2.175 44.055 42.059 -0.299 0.000 1.298 154 L HN 0.645 nan 8.230 nan 0.000 0.420 155 H N 1.769 120.525 119.070 -0.523 0.000 2.679 155 H HA 0.607 5.163 4.556 0.001 0.000 0.360 155 H C -1.879 173.386 175.328 -0.105 0.000 1.105 155 H CA -0.244 55.605 56.048 -0.333 0.000 1.196 155 H CB 2.397 32.056 29.762 -0.171 0.000 1.636 155 H HN 0.571 nan 8.280 nan 0.000 0.531 156 S N 3.545 118.884 115.700 -0.601 0.000 2.546 156 S HA 0.498 4.969 4.470 0.001 0.000 0.272 156 S C -1.591 172.771 174.600 -0.396 0.000 1.140 156 S CA -0.521 57.464 58.200 -0.359 0.000 0.920 156 S CB 0.744 63.803 63.200 -0.235 0.000 1.083 156 S HN 0.730 nan 8.310 nan 0.000 0.476 157 C N 5.237 124.455 119.300 -0.136 0.000 2.551 157 C HA 0.697 5.158 4.460 0.001 0.000 0.332 157 C C -0.853 174.288 174.990 0.251 0.000 1.139 157 C CA -0.143 58.906 59.018 0.050 0.000 1.328 157 C CB -0.558 27.255 27.740 0.122 0.000 1.903 157 C HN 1.129 nan 8.230 nan 0.000 0.459 158 Y N 2.833 123.143 120.300 0.017 0.000 3.929 158 Y HA -0.237 4.314 4.550 0.001 0.000 0.225 158 Y C 1.274 177.249 175.900 0.125 0.000 1.200 158 Y CA 1.107 59.240 58.100 0.056 0.000 1.791 158 Y CB -1.832 36.710 38.460 0.137 0.000 1.561 158 Y HN 0.876 nan 8.280 nan 0.000 0.657 159 C N -1.722 117.679 119.300 0.169 0.000 3.095 159 C HA 0.210 4.670 4.460 0.001 0.000 0.472 159 C C 2.289 177.453 174.990 0.290 0.000 1.348 159 C CA 0.214 59.432 59.018 0.334 0.000 2.206 159 C CB -0.414 27.506 27.740 0.300 0.000 3.088 159 C HN 0.556 nan 8.230 nan 0.000 0.599 160 L N 1.781 122.982 121.223 -0.037 0.000 2.549 160 L HA -0.138 4.202 4.340 0.001 0.000 0.229 160 L C 2.172 179.107 176.870 0.107 0.000 1.158 160 L CA 1.016 55.818 54.840 -0.063 0.000 0.842 160 L CB -0.324 41.531 42.059 -0.340 0.000 0.952 160 L HN 0.464 nan 8.230 nan 0.000 0.452 161 Q N -1.252 118.526 119.800 -0.036 0.000 2.291 161 Q HA -0.131 4.210 4.340 0.001 0.000 0.205 161 Q C -0.108 175.897 176.000 0.008 0.000 0.970 161 Q CA 0.793 56.522 55.803 -0.122 0.000 0.876 161 Q CB -0.463 28.014 28.738 -0.434 0.000 0.935 161 Q HN 0.377 nan 8.270 nan 0.000 0.455 162 W N 1.476 122.914 121.300 0.230 0.000 2.358 162 W HA 0.388 5.049 4.660 0.001 0.000 0.307 162 W C -0.279 176.469 176.519 0.381 0.000 1.203 162 W CA -0.818 56.682 57.345 0.258 0.000 1.279 162 W CB 0.491 30.072 29.460 0.201 0.000 1.264 162 W HN -0.011 nan 8.180 nan 0.000 0.474 163 L N 2.829 124.366 121.223 0.524 0.000 2.466 163 L HA 0.093 4.434 4.340 0.001 0.000 0.257 163 L C 1.774 178.812 176.870 0.280 0.000 1.189 163 L CA -0.177 54.866 54.840 0.338 0.000 0.813 163 L CB 0.910 43.100 42.059 0.218 0.000 1.118 163 L HN 0.597 nan 8.230 nan 0.000 0.471 164 S N 0.271 115.949 115.700 -0.037 0.000 2.419 164 S HA -0.118 4.353 4.470 0.001 0.000 0.233 164 S C 0.381 174.996 174.600 0.026 0.000 1.016 164 S CA 0.619 58.796 58.200 -0.038 0.000 0.974 164 S CB -0.227 62.802 63.200 -0.285 0.000 0.786 164 S HN 0.756 nan 8.310 nan 0.000 0.492 165 Q N -1.126 118.681 119.800 0.011 0.000 2.687 165 Q HA 0.635 4.976 4.340 0.001 0.000 0.295 165 Q C -1.514 174.481 176.000 -0.007 0.000 0.920 165 Q CA -1.217 54.592 55.803 0.011 0.000 0.766 165 Q CB 1.422 30.143 28.738 -0.027 0.000 1.467 165 Q HN -0.048 nan 8.270 nan 0.000 0.415 166 V N 1.845 121.743 119.914 -0.027 0.000 2.599 166 V HA 0.134 4.255 4.120 0.001 0.000 0.300 166 V C -2.037 173.945 176.094 -0.187 0.000 1.034 166 V CA -0.728 61.511 62.300 -0.101 0.000 1.115 166 V CB -0.052 31.716 31.823 -0.091 0.000 0.934 166 V HN 0.651 nan 8.190 nan 0.000 0.485 167 P HA -0.050 nan 4.420 nan 0.000 0.259 167 P C 0.956 178.128 177.300 -0.214 0.000 1.163 167 P CA 0.630 63.520 63.100 -0.349 0.000 0.760 167 P CB 0.427 31.757 31.700 -0.617 0.000 0.762 168 S N 2.640 118.251 115.700 -0.149 0.000 2.440 168 S HA -0.132 4.338 4.470 0.001 0.000 0.238 168 S C 2.129 176.675 174.600 -0.089 0.000 1.010 168 S CA 1.350 59.491 58.200 -0.099 0.000 0.972 168 S CB -1.291 61.862 63.200 -0.077 0.000 0.774 168 S HN 0.522 nan 8.310 nan 0.000 0.501 169 G N 1.484 110.221 108.800 -0.105 0.000 2.422 169 G HA2 0.043 4.004 3.960 0.001 0.000 0.218 169 G HA3 0.043 4.004 3.960 0.001 0.000 0.218 169 G C 1.306 176.162 174.900 -0.073 0.000 1.140 169 G CA 0.723 45.775 45.100 -0.080 0.000 0.775 169 G HN 0.575 nan 8.290 nan 0.000 0.545 170 L N -0.041 121.120 121.223 -0.103 0.000 2.592 170 L HA 0.251 4.591 4.340 0.001 0.000 0.227 170 L C 1.870 178.706 176.870 -0.057 0.000 1.127 170 L CA -0.281 54.514 54.840 -0.076 0.000 0.884 170 L CB 0.521 42.519 42.059 -0.101 0.000 1.065 170 L HN 0.099 nan 8.230 nan 0.000 0.457 171 V N -1.859 118.018 119.914 -0.060 0.000 3.134 171 V HA -0.082 4.039 4.120 0.001 0.000 0.222 171 V C 2.193 178.269 176.094 -0.031 0.000 1.247 171 V CA 1.447 63.722 62.300 -0.043 0.000 1.281 171 V CB 1.006 32.798 31.823 -0.052 0.000 1.169 171 V HN 0.368 nan 8.190 nan 0.000 0.512 172 T N -0.241 114.292 114.554 -0.036 0.000 2.851 172 T HA 0.014 4.364 4.350 0.001 0.000 0.262 172 T C 0.786 175.472 174.700 -0.023 0.000 1.043 172 T CA 0.984 63.067 62.100 -0.027 0.000 1.140 172 T CB -0.099 68.751 68.868 -0.029 0.000 0.872 172 T HN 0.501 nan 8.240 nan 0.000 0.446 177 G N 0.773 109.595 108.800 0.036 0.000 3.272 177 G HA2 0.183 4.143 3.960 0.001 0.000 0.220 177 G HA3 0.183 4.143 3.960 0.001 0.000 0.220 177 G C 0.487 175.415 174.900 0.047 0.000 1.130 177 G CA 0.883 46.014 45.100 0.051 0.000 1.657 177 G HN 0.658 nan 8.290 nan 0.000 0.557 178 T N -0.075 114.504 114.554 0.042 0.000 3.044 178 T HA -0.016 4.335 4.350 0.001 0.000 0.255 178 T C 1.387 176.115 174.700 0.046 0.000 1.073 178 T CA 0.082 62.204 62.100 0.037 0.000 1.125 178 T CB 0.007 68.892 68.868 0.028 0.000 0.908 178 T HN 0.366 nan 8.240 nan 0.000 0.480 179 N N 2.617 121.354 118.700 0.062 0.000 2.968 179 N HA 0.256 4.996 4.740 0.001 0.000 0.271 179 N C -0.248 175.302 175.510 0.067 0.000 1.174 179 N CA -0.050 53.041 53.050 0.068 0.000 1.096 179 N CB -0.230 38.320 38.487 0.105 0.000 1.403 179 N HN 0.309 nan 8.380 nan 0.000 0.522 180 K N 0.513 120.944 120.400 0.051 0.000 2.298 180 K HA 0.496 4.817 4.320 0.001 0.000 0.280 180 K C 1.279 177.910 176.600 0.052 0.000 1.032 180 K CA -0.164 56.156 56.287 0.055 0.000 0.958 180 K CB -0.225 32.299 32.500 0.040 0.000 0.978 180 K HN 0.700 nan 8.250 nan 0.000 0.472 181 G N 0.845 109.686 108.800 0.069 0.000 2.175 181 G HA2 -0.220 3.741 3.960 0.001 0.000 0.265 181 G HA3 -0.220 3.741 3.960 0.001 0.000 0.265 181 G C 0.428 175.364 174.900 0.060 0.000 0.979 181 G CA 0.901 46.036 45.100 0.059 0.000 0.663 181 G HN 1.256 nan 8.290 nan 0.000 0.533 182 S N -1.172 114.577 115.700 0.082 0.000 2.715 182 S HA 0.763 5.234 4.470 0.001 0.000 0.307 182 S C 1.101 175.790 174.600 0.148 0.000 1.119 182 S CA -0.303 57.951 58.200 0.090 0.000 0.937 182 S CB 1.797 65.024 63.200 0.045 0.000 1.150 182 S HN 0.893 nan 8.310 nan 0.000 0.521 183 I N -2.228 118.440 120.570 0.163 0.000 4.557 183 I HA 0.435 4.606 4.170 0.001 0.000 0.333 183 I C -0.389 175.799 176.117 0.117 0.000 1.332 183 I CA -0.285 61.105 61.300 0.151 0.000 1.240 183 I CB 0.473 38.616 38.000 0.240 0.000 1.312 183 I HN 0.649 nan 8.210 nan 0.000 0.457 184 Y N 0.285 120.484 120.300 -0.169 0.000 2.905 184 Y HA 0.637 5.187 4.550 0.001 0.000 0.322 184 Y C -1.066 174.530 175.900 -0.508 0.000 1.455 184 Y CA -2.352 55.492 58.100 -0.426 0.000 1.083 184 Y CB 0.626 38.851 38.460 -0.392 0.000 1.473 184 Y HN -0.167 nan 8.280 nan 0.000 0.449 185 S N 2.001 116.980 115.700 -1.201 0.000 2.409 185 S HA 0.583 5.054 4.470 0.001 0.000 0.308 185 S C -0.651 173.292 174.600 -1.096 0.000 1.080 185 S CA -0.265 57.397 58.200 -0.896 0.000 1.081 185 S CB -1.013 61.806 63.200 -0.635 0.000 1.009 185 S HN 0.708 nan 8.310 nan 0.000 0.502 186 S N 4.686 119.921 115.700 -0.775 0.000 2.652 186 S HA 0.311 4.782 4.470 0.001 0.000 0.267 186 S C 1.253 175.656 174.600 -0.328 0.000 1.201 186 S CA -0.966 56.902 58.200 -0.554 0.000 0.996 186 S CB 0.393 63.422 63.200 -0.285 0.000 1.054 186 S HN 0.711 nan 8.310 nan 0.000 0.561 187 K N 0.780 121.047 120.400 -0.222 0.000 2.296 187 K HA 0.115 4.436 4.320 0.001 0.000 0.200 187 K C 1.588 178.120 176.600 -0.113 0.000 1.048 187 K CA 0.947 57.147 56.287 -0.145 0.000 0.966 187 K CB -0.917 31.517 32.500 -0.111 0.000 0.754 187 K HN 0.582 nan 8.250 nan 0.000 0.466 188 A N 1.360 124.110 122.820 -0.118 0.000 2.235 188 A HA 0.061 4.382 4.320 0.001 0.000 0.208 188 A C 0.754 178.290 177.584 -0.081 0.000 1.172 188 A CA 0.061 52.046 52.037 -0.086 0.000 0.786 188 A CB -0.154 18.799 19.000 -0.078 0.000 0.804 188 A HN 0.145 nan 8.150 nan 0.000 0.479 189 S N 0.631 116.266 115.700 -0.108 0.000 2.584 189 S HA 0.321 4.791 4.470 0.001 0.000 0.273 189 S C 0.494 175.064 174.600 -0.050 0.000 1.311 189 S CA -0.632 57.516 58.200 -0.087 0.000 1.034 189 S CB 0.522 63.641 63.200 -0.134 0.000 0.939 189 S HN 0.545 nan 8.310 nan 0.000 0.513 190 R N 1.976 122.461 120.500 -0.025 0.000 2.698 190 R HA 0.032 4.373 4.340 0.001 0.000 0.266 190 R C 1.471 177.768 176.300 -0.005 0.000 1.026 190 R CA -0.344 55.749 56.100 -0.011 0.000 1.102 190 R CB 0.117 30.418 30.300 0.001 0.000 0.978 190 R HN 0.579 nan 8.270 nan 0.000 0.436 191 L N 3.744 124.965 121.223 -0.004 0.000 2.043 191 L HA -0.145 4.195 4.340 0.001 0.000 0.212 191 L C -0.722 176.155 176.870 0.011 0.000 1.075 191 L CA 2.255 57.096 54.840 0.001 0.000 0.752 191 L CB -1.376 40.682 42.059 -0.001 0.000 0.891 191 L HN 0.497 nan 8.230 nan 0.000 0.432 192 P HA -0.088 nan 4.420 nan 0.000 0.218 192 P C 2.029 179.349 177.300 0.033 0.000 1.149 192 P CA 0.813 63.922 63.100 0.016 0.000 0.817 192 P CB 0.078 31.785 31.700 0.011 0.000 0.785 193 V N 0.097 120.042 119.914 0.051 0.000 2.307 193 V HA -0.270 3.851 4.120 0.001 0.000 0.245 193 V C 2.540 178.732 176.094 0.164 0.000 1.045 193 V CA 1.815 64.183 62.300 0.114 0.000 1.024 193 V CB -1.336 30.546 31.823 0.099 0.000 0.651 193 V HN 0.168 nan 8.190 nan 0.000 0.449 194 Q N 0.038 119.886 119.800 0.081 0.000 2.084 194 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 194 Q C 2.372 178.416 176.000 0.074 0.000 0.978 194 Q CA 1.800 57.650 55.803 0.077 0.000 0.844 194 Q CB -0.285 28.467 28.738 0.023 0.000 0.898 194 Q HN 0.622 nan 8.270 nan 0.000 0.426 195 K N 0.803 121.227 120.400 0.041 0.000 2.026 195 K HA -0.165 4.155 4.320 0.001 0.000 0.208 195 K C 2.110 178.707 176.600 -0.005 0.000 1.048 195 K CA 1.222 57.517 56.287 0.013 0.000 0.929 195 K CB -0.170 32.334 32.500 0.006 0.000 0.713 195 K HN 0.152 nan 8.250 nan 0.000 0.439 196 A N 0.366 123.188 122.820 0.004 0.000 1.883 196 A HA -0.175 4.145 4.320 0.001 0.000 0.217 196 A C 2.014 179.532 177.584 -0.110 0.000 1.186 196 A CA 1.461 53.463 52.037 -0.059 0.000 0.624 196 A CB -0.968 17.984 19.000 -0.079 0.000 0.822 196 A HN 0.473 nan 8.150 nan 0.000 0.444 197 Y N -1.069 119.172 120.300 -0.098 0.000 2.163 197 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 197 Y C 2.278 177.908 175.900 -0.449 0.000 1.136 197 Y CA 1.577 59.579 58.100 -0.164 0.000 1.147 197 Y CB -0.313 38.138 38.460 -0.016 0.000 0.987 197 Y HN 0.340 nan 8.280 nan 0.000 0.509 198 L N 0.191 121.231 121.223 -0.305 0.000 2.093 198 L HA -0.195 4.146 4.340 0.001 0.000 0.208 198 L C 1.620 178.394 176.870 -0.159 0.000 1.085 198 L CA 1.882 56.479 54.840 -0.406 0.000 0.755 198 L CB -0.766 41.200 42.059 -0.155 0.000 0.904 198 L HN 0.093 nan 8.230 nan 0.000 0.435 199 D N -0.883 119.457 120.400 -0.099 0.000 2.123 199 D HA -0.230 4.411 4.640 0.001 0.000 0.196 199 D C 2.086 178.340 176.300 -0.077 0.000 0.992 199 D CA 1.284 55.245 54.000 -0.065 0.000 0.833 199 D CB -0.112 40.653 40.800 -0.058 0.000 0.954 199 D HN 0.376 nan 8.370 nan 0.000 0.455 200 Q N -0.183 119.552 119.800 -0.109 0.000 2.020 200 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 200 Q C 1.960 177.924 176.000 -0.060 0.000 0.982 200 Q CA 1.062 56.804 55.803 -0.102 0.000 0.838 200 Q CB -0.750 27.906 28.738 -0.136 0.000 0.899 200 Q HN 0.288 nan 8.270 nan 0.000 0.423 201 F N 0.428 120.264 119.950 -0.191 0.000 2.091 201 F HA -0.276 4.252 4.527 0.001 0.000 0.299 201 F C 1.998 177.803 175.800 0.009 0.000 1.103 201 F CA 2.242 60.177 58.000 -0.109 0.000 1.228 201 F CB -0.791 38.043 39.000 -0.277 0.000 0.984 201 F HN 0.095 nan 8.300 nan 0.000 0.477 202 T N 0.807 115.359 114.554 -0.004 0.000 2.708 202 T HA -0.211 4.140 4.350 0.001 0.000 0.266 202 T C 2.107 176.764 174.700 -0.071 0.000 1.037 202 T CA 1.504 63.597 62.100 -0.013 0.000 1.146 202 T CB -0.318 68.580 68.868 0.051 0.000 0.865 202 T HN 0.136 nan 8.240 nan 0.000 0.435 203 K N 1.067 121.422 120.400 -0.076 0.000 2.009 203 K HA -0.172 4.149 4.320 0.001 0.000 0.210 203 K C 1.824 178.366 176.600 -0.096 0.000 1.049 203 K CA 1.778 58.018 56.287 -0.078 0.000 0.929 203 K CB -0.473 31.977 32.500 -0.084 0.000 0.714 203 K HN 0.228 nan 8.250 nan 0.000 0.440 204 D N -0.031 120.270 120.400 -0.165 0.000 2.097 204 D HA -0.152 4.489 4.640 0.001 0.000 0.195 204 D C 1.726 178.067 176.300 0.068 0.000 0.989 204 D CA 0.838 54.699 54.000 -0.232 0.000 0.827 204 D CB -0.373 40.158 40.800 -0.450 0.000 0.966 204 D HN 0.162 nan 8.370 nan 0.000 0.456 205 F N 1.561 121.334 119.950 -0.295 0.000 2.234 205 F HA -0.111 4.417 4.527 0.001 0.000 0.299 205 F C 2.246 178.047 175.800 0.002 0.000 1.087 205 F CA 1.064 58.917 58.000 -0.245 0.000 1.340 205 F CB -0.622 37.914 39.000 -0.774 0.000 1.031 205 F HN -0.136 nan 8.300 nan 0.000 0.500 206 T N -0.671 113.843 114.554 -0.066 0.000 2.737 206 T HA -0.160 4.191 4.350 0.001 0.000 0.265 206 T C 1.953 176.644 174.700 -0.014 0.000 1.038 206 T CA 2.066 64.108 62.100 -0.097 0.000 1.144 206 T CB -0.624 68.211 68.868 -0.055 0.000 0.866 206 T HN 0.230 nan 8.240 nan 0.000 0.434 207 T N 1.851 116.435 114.554 0.050 0.000 2.652 207 T HA -0.069 4.282 4.350 0.001 0.000 0.267 207 T C 1.525 176.306 174.700 0.134 0.000 1.039 207 T CA 1.194 63.341 62.100 0.078 0.000 1.153 207 T CB -0.615 68.310 68.868 0.096 0.000 0.863 207 T HN 0.346 nan 8.240 nan 0.000 0.428 208 F N 1.652 121.695 119.950 0.156 0.000 2.043 208 F HA -0.196 4.332 4.527 0.001 0.000 0.297 208 F C 2.033 177.880 175.800 0.080 0.000 1.118 208 F CA 1.504 59.613 58.000 0.180 0.000 1.202 208 F CB -0.479 38.720 39.000 0.333 0.000 0.965 208 F HN 0.054 nan 8.300 nan 0.000 0.482 209 L N -0.290 121.048 121.223 0.191 0.000 1.989 209 L HA -0.253 4.088 4.340 0.001 0.000 0.211 209 L C 2.613 179.563 176.870 0.132 0.000 1.071 209 L CA 1.686 56.611 54.840 0.142 0.000 0.749 209 L CB -0.736 41.325 42.059 0.004 0.000 0.890 209 L HN 0.103 nan 8.230 nan 0.000 0.431 210 R N 0.709 121.221 120.500 0.019 0.000 2.083 210 R HA -0.147 4.193 4.340 0.001 0.000 0.237 210 R C 2.077 178.330 176.300 -0.079 0.000 1.137 210 R CA 1.772 57.853 56.100 -0.031 0.000 0.951 210 R CB -0.686 29.588 30.300 -0.044 0.000 0.851 210 R HN 0.279 nan 8.270 nan 0.000 0.434 211 I N -0.257 120.221 120.570 -0.155 0.000 2.202 211 I HA -0.281 3.889 4.170 0.001 0.000 0.242 211 I C 1.914 177.860 176.117 -0.285 0.000 1.091 211 I CA 1.384 62.526 61.300 -0.265 0.000 1.368 211 I CB -0.340 37.434 38.000 -0.376 0.000 1.058 211 I HN 0.334 nan 8.210 nan 0.000 0.410 212 H N -0.053 118.936 119.070 -0.135 0.000 2.495 212 H HA -0.049 4.508 4.556 0.001 0.000 0.287 212 H C 2.527 177.871 175.328 0.026 0.000 1.033 212 H CA 1.404 57.384 56.048 -0.113 0.000 1.307 212 H CB -0.358 29.201 29.762 -0.340 0.000 1.401 212 H HN 0.396 nan 8.280 nan 0.000 0.555 213 S N 1.160 116.955 115.700 0.158 0.000 2.359 213 S HA -0.197 4.273 4.470 0.001 0.000 0.224 213 S C 1.871 176.420 174.600 -0.086 0.000 1.035 213 S CA 1.298 59.472 58.200 -0.042 0.000 1.018 213 S CB -0.370 62.616 63.200 -0.356 0.000 0.876 213 S HN 0.428 nan 8.310 nan 0.000 0.448 214 E N 1.317 121.466 120.200 -0.085 0.000 2.273 214 E HA -0.177 4.174 4.350 0.001 0.000 0.198 214 E C 2.056 178.603 176.600 -0.089 0.000 1.002 214 E CA 1.507 57.853 56.400 -0.091 0.000 0.828 214 E CB -0.177 29.471 29.700 -0.087 0.000 0.747 214 E HN 0.753 nan 8.360 nan 0.000 0.491 215 E N -0.107 120.064 120.200 -0.050 0.000 2.318 215 E HA 0.045 4.396 4.350 0.001 0.000 0.193 215 E C 0.205 176.697 176.600 -0.179 0.000 0.998 215 E CA -0.054 56.308 56.400 -0.062 0.000 0.859 215 E CB 0.328 30.087 29.700 0.099 0.000 0.812 215 E HN 0.166 nan 8.360 nan 0.000 0.492 216 L N 1.508 122.664 121.223 -0.111 0.000 2.395 216 L HA 0.196 4.536 4.340 0.001 0.000 0.269 216 L C 0.070 176.861 176.870 -0.131 0.000 1.133 216 L CA -0.654 54.135 54.840 -0.085 0.000 0.812 216 L CB 0.432 42.535 42.059 0.073 0.000 1.125 216 L HN -0.044 nan 8.230 nan 0.000 0.452 217 F N 0.176 120.118 119.950 -0.013 0.000 2.490 217 F HA 0.028 4.555 4.527 0.001 0.000 0.336 217 F C 1.117 176.926 175.800 0.014 0.000 1.178 217 F CA -0.233 57.769 58.000 0.004 0.000 1.301 217 F CB 0.432 39.456 39.000 0.041 0.000 1.175 217 F HN 0.464 nan 8.300 nan 0.000 0.593 218 S N 1.845 117.655 115.700 0.184 0.000 2.552 218 S HA 0.004 4.475 4.470 0.001 0.000 0.289 218 S C 0.073 174.717 174.600 0.074 0.000 1.304 218 S CA -0.142 58.050 58.200 -0.013 0.000 1.063 218 S CB -0.012 63.115 63.200 -0.121 0.000 0.848 218 S HN 0.824 nan 8.310 nan 0.000 0.499 219 H N -1.125 118.015 119.070 0.118 0.000 3.641 219 H HA -0.137 4.420 4.556 0.001 0.000 0.193 219 H C 0.962 176.408 175.328 0.195 0.000 1.013 219 H CA 0.932 57.062 56.048 0.137 0.000 1.212 219 H CB -1.907 27.920 29.762 0.109 0.000 1.089 219 H HN 0.947 nan 8.280 nan 0.000 0.339 220 G N 1.084 110.073 108.800 0.315 0.000 2.699 220 G HA2 0.369 4.330 3.960 0.001 0.000 0.246 220 G HA3 0.369 4.330 3.960 0.001 0.000 0.246 220 G C 0.386 175.501 174.900 0.360 0.000 1.219 220 G CA -0.388 44.919 45.100 0.346 0.000 0.866 220 G HN 0.096 nan 8.290 nan 0.000 0.572 221 R N -0.247 120.492 120.500 0.399 0.000 2.750 221 R HA 0.502 4.843 4.340 0.001 0.000 0.281 221 R C -0.423 176.042 176.300 0.275 0.000 0.972 221 R CA -0.663 55.683 56.100 0.410 0.000 0.912 221 R CB 2.122 32.727 30.300 0.507 0.000 1.187 221 R HN 0.491 nan 8.270 nan 0.000 0.464 222 M N 2.475 122.153 119.600 0.129 0.000 2.464 222 M HA 0.491 4.972 4.480 0.001 0.000 0.308 222 M C -0.850 175.458 176.300 0.013 0.000 1.127 222 M CA -0.842 54.401 55.300 -0.095 0.000 0.913 222 M CB 2.579 35.043 32.600 -0.226 0.000 1.689 222 M HN 0.251 nan 8.290 nan 0.000 0.445 223 L N 4.714 125.920 121.223 -0.028 0.000 2.343 223 L HA 0.634 4.974 4.340 0.001 0.000 0.278 223 L C -1.692 175.156 176.870 -0.037 0.000 0.996 223 L CA -0.633 54.273 54.840 0.110 0.000 0.831 223 L CB 1.308 43.577 42.059 0.350 0.000 1.232 223 L HN 0.680 nan 8.230 nan 0.000 0.413 224 L N 3.580 124.805 121.223 0.004 0.000 2.341 224 L HA 0.596 4.937 4.340 0.001 0.000 0.278 224 L C -0.364 176.510 176.870 0.007 0.000 1.005 224 L CA -0.530 54.278 54.840 -0.053 0.000 0.818 224 L CB 2.037 44.081 42.059 -0.026 0.000 1.259 224 L HN 0.421 nan 8.230 nan 0.000 0.418 225 T N 1.472 116.021 114.554 -0.008 0.000 2.791 225 T HA 0.512 4.863 4.350 0.001 0.000 0.288 225 T C -0.518 174.209 174.700 0.045 0.000 0.999 225 T CA -0.367 61.791 62.100 0.097 0.000 0.952 225 T CB 0.789 69.786 68.868 0.214 0.000 0.938 225 T HN 0.588 nan 8.240 nan 0.000 0.444 226 C N 3.398 122.670 119.300 -0.047 0.000 2.561 226 C HA 0.605 5.066 4.460 0.001 0.000 0.319 226 C C 0.588 175.402 174.990 -0.294 0.000 1.198 226 C CA -1.437 57.466 59.018 -0.192 0.000 1.665 226 C CB 0.412 28.015 27.740 -0.229 0.000 2.258 226 C HN 0.825 nan 8.230 nan 0.000 0.493 227 I N 2.384 122.634 120.570 -0.533 0.000 2.710 227 I HA 0.305 4.476 4.170 0.001 0.000 0.286 227 I C 0.657 176.525 176.117 -0.416 0.000 1.181 227 I CA 0.693 61.629 61.300 -0.607 0.000 1.430 227 I CB -0.047 37.360 38.000 -0.988 0.000 1.367 227 I HN 0.929 nan 8.210 nan 0.000 0.577 228 C N 3.792 122.912 119.300 -0.301 0.000 3.154 228 C HA 0.504 4.964 4.460 0.001 0.000 0.312 228 C C -0.260 174.633 174.990 -0.162 0.000 1.349 228 C CA -1.490 57.376 59.018 -0.252 0.000 1.518 228 C CB 1.444 29.062 27.740 -0.204 0.000 1.934 228 C HN 0.733 nan 8.230 nan 0.000 0.462 229 K N 1.216 121.512 120.400 -0.174 0.000 2.451 229 K HA 0.402 4.723 4.320 0.001 0.000 0.280 229 K C 0.823 177.410 176.600 -0.021 0.000 1.020 229 K CA 0.787 57.005 56.287 -0.115 0.000 1.008 229 K CB 0.491 32.902 32.500 -0.149 0.000 0.917 229 K HN 0.956 nan 8.250 nan 0.000 0.478 230 G N 1.328 110.157 108.800 0.049 0.000 2.527 230 G HA2 0.084 4.045 3.960 0.001 0.000 0.248 230 G HA3 0.084 4.045 3.960 0.001 0.000 0.248 230 G C 0.892 175.840 174.900 0.079 0.000 1.231 230 G CA -0.728 44.469 45.100 0.162 0.000 0.838 230 G HN 0.446 nan 8.290 nan 0.000 0.570 231 V N 1.036 121.007 119.914 0.095 0.000 2.331 231 V HA 0.038 4.158 4.120 0.001 0.000 0.242 231 V C 1.437 177.565 176.094 0.058 0.000 1.034 231 V CA 1.083 63.411 62.300 0.047 0.000 1.027 231 V CB -0.581 31.257 31.823 0.026 0.000 0.667 231 V HN 0.803 nan 8.190 nan 0.000 0.457 232 E N 0.972 121.239 120.200 0.111 0.000 2.765 232 E HA -0.071 4.279 4.350 0.001 0.000 0.256 232 E C -0.301 176.328 176.600 0.048 0.000 0.935 232 E CA 0.135 56.595 56.400 0.100 0.000 0.954 232 E CB 0.119 29.935 29.700 0.193 0.000 0.908 232 E HN 0.376 nan 8.360 nan 0.000 0.500 233 L N 4.017 125.253 121.223 0.021 0.000 2.456 233 L HA -0.045 4.295 4.340 0.001 0.000 0.272 233 L C 0.484 177.351 176.870 -0.004 0.000 1.189 233 L CA 0.249 55.087 54.840 -0.004 0.000 0.846 233 L CB 0.403 42.458 42.059 -0.006 0.000 1.111 233 L HN 0.729 nan 8.230 nan 0.000 0.475 234 D N -0.494 119.888 120.400 -0.030 0.000 2.876 234 D HA -0.154 4.486 4.640 0.001 0.000 0.196 234 D C 0.271 176.534 176.300 -0.062 0.000 1.014 234 D CA 1.283 55.260 54.000 -0.038 0.000 1.012 234 D CB -0.932 39.859 40.800 -0.016 0.000 1.080 234 D HN 0.655 nan 8.370 nan 0.000 0.438 235 A N 0.074 122.847 122.820 -0.078 0.000 2.407 235 A HA 0.624 4.944 4.320 0.001 0.000 0.248 235 A C 0.387 177.797 177.584 -0.290 0.000 1.082 235 A CA 0.296 52.203 52.037 -0.216 0.000 0.785 235 A CB 0.571 19.426 19.000 -0.242 0.000 1.020 235 A HN 0.137 nan 8.150 nan 0.000 0.489 236 R N 0.998 121.257 120.500 -0.401 0.000 2.539 236 R HA 0.274 4.615 4.340 0.001 0.000 0.295 236 R C -0.580 175.523 176.300 -0.330 0.000 1.138 236 R CA -0.376 55.546 56.100 -0.296 0.000 0.936 236 R CB 0.825 30.996 30.300 -0.214 0.000 1.182 236 R HN 0.984 nan 8.270 nan 0.000 0.459 237 N N 1.977 120.512 118.700 -0.276 0.000 2.379 237 N HA 0.217 4.958 4.740 0.001 0.000 0.260 237 N C 0.767 176.197 175.510 -0.133 0.000 1.254 237 N CA 0.022 52.941 53.050 -0.218 0.000 0.958 237 N CB 0.690 39.088 38.487 -0.149 0.000 1.208 237 N HN 0.380 nan 8.380 nan 0.000 0.532 238 A N 0.124 122.813 122.820 -0.218 0.000 1.972 238 A HA -0.069 4.251 4.320 0.001 0.000 0.219 238 A C 2.045 179.577 177.584 -0.087 0.000 1.169 238 A CA 1.090 53.040 52.037 -0.145 0.000 0.635 238 A CB -1.029 17.775 19.000 -0.327 0.000 0.810 238 A HN 0.708 nan 8.150 nan 0.000 0.446 239 I N -0.213 120.217 120.570 -0.234 0.000 2.286 239 I HA -0.192 3.978 4.170 0.001 0.000 0.245 239 I C 1.733 177.638 176.117 -0.352 0.000 1.104 239 I CA 1.256 62.278 61.300 -0.462 0.000 1.397 239 I CB -0.598 36.858 38.000 -0.907 0.000 1.072 239 I HN 0.222 nan 8.210 nan 0.000 0.417 240 D N 1.314 121.570 120.400 -0.240 0.000 2.123 240 D HA -0.162 4.478 4.640 0.001 0.000 0.196 240 D C 2.325 178.477 176.300 -0.246 0.000 0.992 240 D CA 1.404 55.310 54.000 -0.157 0.000 0.833 240 D CB -0.279 40.444 40.800 -0.127 0.000 0.954 240 D HN 0.336 nan 8.370 nan 0.000 0.455 241 L N 0.044 121.080 121.223 -0.311 0.000 2.156 241 L HA -0.098 4.243 4.340 0.001 0.000 0.208 241 L C 2.345 178.940 176.870 -0.460 0.000 1.095 241 L CA 0.151 54.673 54.840 -0.531 0.000 0.770 241 L CB -0.203 41.319 42.059 -0.894 0.000 0.914 241 L HN 0.035 nan 8.230 nan 0.000 0.439 242 L N 0.224 121.352 121.223 -0.158 0.000 2.056 242 L HA -0.206 4.135 4.340 0.001 0.000 0.207 242 L C 2.424 179.198 176.870 -0.159 0.000 1.078 242 L CA 1.788 56.608 54.840 -0.033 0.000 0.749 242 L CB -0.524 41.487 42.059 -0.080 0.000 0.901 242 L HN 0.249 nan 8.230 nan 0.000 0.433 243 E N -1.064 119.033 120.200 -0.171 0.000 2.077 243 E HA -0.262 4.089 4.350 0.001 0.000 0.193 243 E C 2.198 178.695 176.600 -0.172 0.000 0.989 243 E CA 1.611 57.936 56.400 -0.126 0.000 0.800 243 E CB -0.129 29.524 29.700 -0.078 0.000 0.746 243 E HN 0.523 nan 8.360 nan 0.000 0.452 244 M N -0.195 119.235 119.600 -0.284 0.000 2.175 244 M HA -0.113 4.368 4.480 0.001 0.000 0.264 244 M C 2.365 178.466 176.300 -0.332 0.000 1.063 244 M CA 1.317 56.359 55.300 -0.430 0.000 1.119 244 M CB -0.044 32.056 32.600 -0.832 0.000 1.377 244 M HN 0.191 nan 8.290 nan 0.000 0.415 245 A N 0.704 123.387 122.820 -0.228 0.000 1.902 245 A HA -0.139 4.182 4.320 0.001 0.000 0.217 245 A C 2.021 179.531 177.584 -0.124 0.000 1.181 245 A CA 1.500 53.497 52.037 -0.067 0.000 0.623 245 A CB -0.861 18.101 19.000 -0.063 0.000 0.818 245 A HN 0.473 nan 8.150 nan 0.000 0.443 246 I N -0.336 120.124 120.570 -0.184 0.000 2.286 246 I HA -0.218 3.953 4.170 0.001 0.000 0.245 246 I C 2.231 178.277 176.117 -0.117 0.000 1.104 246 I CA 0.982 62.153 61.300 -0.215 0.000 1.397 246 I CB -0.557 37.269 38.000 -0.290 0.000 1.072 246 I HN 0.334 nan 8.210 nan 0.000 0.417 247 N N 1.071 119.720 118.700 -0.086 0.000 2.137 247 N HA -0.217 4.524 4.740 0.001 0.000 0.190 247 N C 1.398 176.892 175.510 -0.026 0.000 1.017 247 N CA 1.722 54.744 53.050 -0.045 0.000 0.859 247 N CB -0.292 38.160 38.487 -0.060 0.000 1.002 247 N HN 0.326 nan 8.380 nan 0.000 0.428 248 D N 0.919 121.305 120.400 -0.022 0.000 2.133 248 D HA -0.102 4.538 4.640 0.001 0.000 0.195 248 D C 2.064 178.361 176.300 -0.004 0.000 0.997 248 D CA 0.673 54.681 54.000 0.013 0.000 0.840 248 D CB -0.255 40.582 40.800 0.061 0.000 0.947 248 D HN 0.256 nan 8.370 nan 0.000 0.452 249 L N 0.112 121.317 121.223 -0.031 0.000 2.240 249 L HA -0.060 4.281 4.340 0.001 0.000 0.211 249 L C 2.436 179.333 176.870 0.044 0.000 1.106 249 L CA 0.405 55.238 54.840 -0.011 0.000 0.793 249 L CB -0.216 41.806 42.059 -0.061 0.000 0.927 249 L HN 0.052 nan 8.230 nan 0.000 0.446 250 V N -3.262 116.667 119.914 0.025 0.000 2.446 250 V HA -0.027 4.093 4.120 0.001 0.000 0.244 250 V C 2.445 178.564 176.094 0.042 0.000 1.039 250 V CA 1.488 63.815 62.300 0.045 0.000 1.045 250 V CB -0.827 31.025 31.823 0.049 0.000 0.681 250 V HN 0.126 nan 8.190 nan 0.000 0.459 251 V N 0.782 120.715 119.914 0.031 0.000 2.407 251 V HA -0.036 4.084 4.120 0.001 0.000 0.248 251 V C 2.496 178.612 176.094 0.037 0.000 1.055 251 V CA 3.098 65.415 62.300 0.028 0.000 1.049 251 V CB -1.209 30.625 31.823 0.019 0.000 0.662 251 V HN 0.684 nan 8.190 nan 0.000 0.455 252 E N 0.207 120.437 120.200 0.050 0.000 2.359 252 E HA 0.372 4.723 4.350 0.001 0.000 0.187 252 E C 1.948 178.616 176.600 0.113 0.000 1.081 252 E CA 0.967 57.413 56.400 0.076 0.000 0.929 252 E CB -1.017 28.728 29.700 0.074 0.000 1.086 252 E HN 2.094 nan 8.360 nan 0.000 0.462 253 G N -0.081 108.766 108.800 0.078 0.000 2.302 253 G HA2 -0.424 3.536 3.960 0.001 0.000 0.263 253 G HA3 -0.424 3.536 3.960 0.001 0.000 0.263 253 G C 1.353 176.280 174.900 0.046 0.000 0.995 253 G CA 0.753 45.883 45.100 0.049 0.000 0.622 253 G HN 0.641 nan 8.290 nan 0.000 0.538 254 H N -0.229 118.840 119.070 -0.001 0.000 2.352 254 H HA 0.167 4.724 4.556 0.001 0.000 0.299 254 H C 1.930 177.259 175.328 0.001 0.000 1.097 254 H CA 2.013 58.058 56.048 -0.005 0.000 1.311 254 H CB -0.136 29.617 29.762 -0.015 0.000 1.377 254 H HN 0.873 nan 8.280 nan 0.000 0.504 255 L N 0.649 121.945 121.223 0.121 0.000 2.330 255 L HA 0.273 4.614 4.340 0.001 0.000 0.271 255 L C 1.272 178.194 176.870 0.087 0.000 1.013 255 L CA -0.674 54.222 54.840 0.093 0.000 0.816 255 L CB 1.055 43.152 42.059 0.064 0.000 1.287 255 L HN 0.070 nan 8.230 nan 0.000 0.435 256 E N 0.681 120.941 120.200 0.100 0.000 2.204 256 E HA -0.168 4.182 4.350 0.001 0.000 0.195 256 E C 0.953 177.601 176.600 0.080 0.000 0.990 256 E CA 1.232 57.677 56.400 0.075 0.000 0.821 256 E CB 0.146 29.881 29.700 0.059 0.000 0.750 256 E HN 1.076 nan 8.360 nan 0.000 0.477 257 E N 0.560 120.828 120.200 0.112 0.000 3.763 257 E HA -0.265 4.085 4.350 0.001 0.000 0.319 257 E C 0.610 177.271 176.600 0.102 0.000 0.804 257 E CA 1.789 58.251 56.400 0.103 0.000 1.196 257 E CB -1.614 28.128 29.700 0.070 0.000 1.607 257 E HN 0.423 nan 8.360 nan 0.000 0.431 258 E N -0.959 119.307 120.200 0.109 0.000 2.639 258 E HA 0.266 4.616 4.350 0.001 0.000 0.225 258 E C 1.445 178.128 176.600 0.137 0.000 0.921 258 E CA 0.190 56.653 56.400 0.105 0.000 1.184 258 E CB 0.014 29.756 29.700 0.069 0.000 1.160 258 E HN 0.074 nan 8.360 nan 0.000 0.547 259 K N 0.843 121.333 120.400 0.151 0.000 2.097 259 K HA 0.113 4.434 4.320 0.001 0.000 0.205 259 K C 1.776 178.608 176.600 0.388 0.000 1.050 259 K CA 1.189 57.586 56.287 0.183 0.000 0.938 259 K CB -0.275 32.311 32.500 0.145 0.000 0.718 259 K HN 0.314 nan 8.250 nan 0.000 0.442 260 L N 0.383 121.841 121.223 0.392 0.000 2.044 260 L HA -0.183 4.157 4.340 0.001 0.000 0.205 260 L C 0.955 178.015 176.870 0.316 0.000 1.075 260 L CA 1.711 56.801 54.840 0.416 0.000 0.747 260 L CB -0.258 41.957 42.059 0.260 0.000 0.903 260 L HN 0.236 nan 8.230 nan 0.000 0.435 261 D N -0.760 119.770 120.400 0.217 0.000 2.312 261 D HA -0.109 4.531 4.640 0.001 0.000 0.211 261 D C 2.083 178.474 176.300 0.151 0.000 0.964 261 D CA 1.274 55.369 54.000 0.158 0.000 0.877 261 D CB 0.173 41.041 40.800 0.112 0.000 0.924 261 D HN 0.391 nan 8.370 nan 0.000 0.515 262 S N -0.858 114.955 115.700 0.189 0.000 2.556 262 S HA 0.069 4.539 4.470 0.001 0.000 0.216 262 S C 0.321 174.996 174.600 0.125 0.000 0.970 262 S CA -0.699 57.599 58.200 0.163 0.000 0.912 262 S CB -0.223 63.091 63.200 0.190 0.000 0.790 262 S HN 0.034 nan 8.310 nan 0.000 0.504 263 F N 3.479 123.382 119.950 -0.078 0.000 2.405 263 F HA 0.591 5.118 4.527 0.001 0.000 0.355 263 F C -0.649 175.128 175.800 -0.039 0.000 1.121 263 F CA -1.197 56.620 58.000 -0.305 0.000 1.112 263 F CB 0.728 39.548 39.000 -0.300 0.000 1.126 263 F HN 0.040 nan 8.300 nan 0.000 0.481 264 N N 7.400 125.750 118.700 -0.584 0.000 2.480 264 N HA 0.296 5.036 4.740 0.001 0.000 0.289 264 N C -1.108 174.110 175.510 -0.486 0.000 1.073 264 N CA -0.506 52.340 53.050 -0.339 0.000 0.885 264 N CB 2.427 40.888 38.487 -0.044 0.000 1.421 264 N HN 0.559 nan 8.380 nan 0.000 0.503 265 L N 2.677 123.673 121.223 -0.378 0.000 2.485 265 L HA 0.163 4.504 4.340 0.001 0.000 0.275 265 L C -1.365 175.592 176.870 0.145 0.000 1.207 265 L CA -1.007 53.750 54.840 -0.137 0.000 0.855 265 L CB 0.320 42.356 42.059 -0.037 0.000 1.114 265 L HN 0.291 nan 8.230 nan 0.000 0.485 266 P HA 0.121 nan 4.420 nan 0.000 0.220 266 P C -0.719 176.777 177.300 0.326 0.000 1.778 266 P CA 0.124 63.381 63.100 0.263 0.000 0.912 266 P CB 0.121 31.981 31.700 0.268 0.000 1.861 267 V N 1.662 121.749 119.914 0.288 0.000 2.680 267 V HA 0.427 4.548 4.120 0.001 0.000 0.309 267 V C -0.962 175.312 176.094 0.300 0.000 1.052 267 V CA -0.827 61.542 62.300 0.115 0.000 0.908 267 V CB 2.410 34.139 31.823 -0.157 0.000 1.001 267 V HN 0.155 nan 8.190 nan 0.000 0.431 268 Y N 4.951 125.289 120.300 0.064 0.000 2.386 268 Y HA 0.626 5.176 4.550 0.001 0.000 0.334 268 Y C -0.834 174.946 175.900 -0.200 0.000 1.002 268 Y CA -1.116 56.980 58.100 -0.006 0.000 1.068 268 Y CB 1.591 40.100 38.460 0.082 0.000 1.203 268 Y HN 0.445 nan 8.280 nan 0.000 0.443 269 I N 9.071 129.148 120.570 -0.822 0.000 2.307 269 I HA 0.298 4.469 4.170 0.001 0.000 0.287 269 I C -2.463 173.000 176.117 -1.089 0.000 1.054 269 I CA -2.624 58.241 61.300 -0.725 0.000 1.218 269 I CB 0.505 38.294 38.000 -0.351 0.000 1.398 269 I HN 0.432 nan 8.210 nan 0.000 0.475 270 P HA 0.223 nan 4.420 nan 0.000 0.278 270 P C -0.204 176.861 177.300 -0.392 0.000 1.258 270 P CA -0.314 62.353 63.100 -0.722 0.000 0.811 270 P CB 1.140 32.369 31.700 -0.784 0.000 1.063 271 S N -0.131 115.433 115.700 -0.226 0.000 2.632 271 S HA 0.421 4.892 4.470 0.001 0.000 0.271 271 S C 1.529 176.076 174.600 -0.090 0.000 1.260 271 S CA -0.056 58.062 58.200 -0.137 0.000 1.010 271 S CB 0.642 63.795 63.200 -0.079 0.000 0.965 271 S HN 0.538 nan 8.310 nan 0.000 0.534 272 A N 1.417 124.197 122.820 -0.067 0.000 1.908 272 A HA -0.115 4.205 4.320 0.001 0.000 0.218 272 A C 1.963 179.555 177.584 0.013 0.000 1.181 272 A CA 1.955 53.972 52.037 -0.032 0.000 0.627 272 A CB -1.237 17.744 19.000 -0.032 0.000 0.818 272 A HN 0.919 nan 8.150 nan 0.000 0.445 273 E N 0.092 120.299 120.200 0.013 0.000 2.085 273 E HA -0.194 4.156 4.350 0.001 0.000 0.194 273 E C 1.922 178.568 176.600 0.077 0.000 0.994 273 E CA 1.653 58.077 56.400 0.039 0.000 0.801 273 E CB -0.279 29.437 29.700 0.027 0.000 0.743 273 E HN 0.777 nan 8.360 nan 0.000 0.453 274 E N -0.041 120.207 120.200 0.081 0.000 2.077 274 E HA -0.167 4.184 4.350 0.001 0.000 0.193 274 E C 2.105 178.861 176.600 0.259 0.000 0.989 274 E CA 1.241 57.733 56.400 0.152 0.000 0.800 274 E CB -0.037 29.742 29.700 0.132 0.000 0.746 274 E HN 0.059 nan 8.360 nan 0.000 0.452 275 V N 1.498 121.546 119.914 0.223 0.000 2.287 275 V HA -0.301 3.820 4.120 0.001 0.000 0.248 275 V C 2.367 178.672 176.094 0.352 0.000 1.053 275 V CA 2.028 64.531 62.300 0.339 0.000 1.027 275 V CB -0.409 31.503 31.823 0.148 0.000 0.646 275 V HN 0.215 nan 8.190 nan 0.000 0.447 276 K N -0.530 119.994 120.400 0.207 0.000 2.097 276 K HA -0.204 4.117 4.320 0.001 0.000 0.205 276 K C 2.322 179.013 176.600 0.152 0.000 1.050 276 K CA 1.739 58.123 56.287 0.162 0.000 0.938 276 K CB -0.397 32.165 32.500 0.102 0.000 0.718 276 K HN 0.614 nan 8.250 nan 0.000 0.442 277 C N 0.551 119.941 119.300 0.150 0.000 2.446 277 C HA 0.022 4.483 4.460 0.001 0.000 0.277 277 C C 2.385 177.455 174.990 0.133 0.000 1.275 277 C CA 0.250 59.342 59.018 0.124 0.000 1.727 277 C CB -0.821 26.984 27.740 0.109 0.000 2.010 277 C HN 0.520 nan 8.230 nan 0.000 0.486 278 I N 1.192 121.878 120.570 0.193 0.000 2.179 278 I HA -0.144 4.026 4.170 0.001 0.000 0.242 278 I C 2.679 178.832 176.117 0.060 0.000 1.088 278 I CA 1.619 63.014 61.300 0.159 0.000 1.357 278 I CB -0.598 37.577 38.000 0.291 0.000 1.051 278 I HN 0.215 nan 8.210 nan 0.000 0.409 279 V N 1.050 121.022 119.914 0.097 0.000 2.278 279 V HA -0.339 3.782 4.120 0.001 0.000 0.251 279 V C 2.374 178.516 176.094 0.080 0.000 1.062 279 V CA 2.227 64.561 62.300 0.057 0.000 1.038 279 V CB -0.803 31.095 31.823 0.124 0.000 0.646 279 V HN 0.485 nan 8.190 nan 0.000 0.447 280 E N -0.547 119.707 120.200 0.089 0.000 2.106 280 E HA -0.172 4.178 4.350 0.001 0.000 0.192 280 E C 2.326 178.958 176.600 0.053 0.000 0.984 280 E CA 1.182 57.627 56.400 0.075 0.000 0.806 280 E CB -0.139 29.605 29.700 0.073 0.000 0.750 280 E HN 0.578 nan 8.360 nan 0.000 0.458 281 E N 1.072 121.301 120.200 0.048 0.000 2.047 281 E HA -0.214 4.136 4.350 0.001 0.000 0.191 281 E C 1.919 178.528 176.600 0.015 0.000 0.987 281 E CA 1.513 57.932 56.400 0.032 0.000 0.799 281 E CB -0.117 29.605 29.700 0.036 0.000 0.752 281 E HN 0.418 nan 8.360 nan 0.000 0.449 282 E N -0.337 119.867 120.200 0.006 0.000 2.097 282 E HA -0.132 4.219 4.350 0.001 0.000 0.196 282 E C 1.720 178.319 176.600 -0.002 0.000 1.000 282 E CA 2.314 58.709 56.400 -0.008 0.000 0.804 282 E CB -0.723 28.959 29.700 -0.030 0.000 0.740 282 E HN 0.532 nan 8.360 nan 0.000 0.454 283 G N -1.201 107.611 108.800 0.020 0.000 2.205 283 G HA2 -0.346 3.614 3.960 0.001 0.000 0.261 283 G HA3 -0.346 3.614 3.960 0.001 0.000 0.261 283 G C 1.359 176.236 174.900 -0.038 0.000 0.980 283 G CA 0.804 45.906 45.100 0.004 0.000 0.632 283 G HN 0.353 nan 8.290 nan 0.000 0.533 284 S N -0.668 114.984 115.700 -0.081 0.000 2.453 284 S HA 0.372 4.842 4.470 0.001 0.000 0.231 284 S C 0.442 174.785 174.600 -0.427 0.000 1.005 284 S CA 0.665 58.691 58.200 -0.289 0.000 0.949 284 S CB -0.020 62.909 63.200 -0.452 0.000 0.774 284 S HN 0.420 nan 8.310 nan 0.000 0.510 285 F N 1.015 120.967 119.950 0.004 0.000 2.551 285 F HA 0.432 4.960 4.527 0.001 0.000 0.316 285 F C 0.074 175.902 175.800 0.046 0.000 1.089 285 F CA -1.241 56.778 58.000 0.031 0.000 0.915 285 F CB 1.308 40.333 39.000 0.042 0.000 1.186 285 F HN -0.154 nan 8.300 nan 0.000 0.456 286 E N 3.082 123.447 120.200 0.275 0.000 2.197 286 E HA 0.429 4.780 4.350 0.001 0.000 0.281 286 E C -0.922 175.807 176.600 0.215 0.000 0.995 286 E CA -0.520 55.996 56.400 0.194 0.000 0.808 286 E CB 1.010 30.808 29.700 0.163 0.000 1.093 286 E HN 0.525 nan 8.360 nan 0.000 0.394 287 I N 6.059 126.729 120.570 0.167 0.000 2.396 287 I HA 0.012 4.182 4.170 0.001 0.000 0.289 287 I C 1.005 177.213 176.117 0.151 0.000 1.056 287 I CA 0.017 61.409 61.300 0.153 0.000 1.365 287 I CB 0.745 38.818 38.000 0.121 0.000 1.407 287 I HN 0.583 nan 8.210 nan 0.000 0.509 288 L N 6.556 127.886 121.223 0.179 0.000 2.470 288 L HA 0.211 4.552 4.340 0.001 0.000 0.219 288 L C -0.216 176.805 176.870 0.250 0.000 1.071 288 L CA 0.140 55.094 54.840 0.190 0.000 0.850 288 L CB 0.119 42.292 42.059 0.190 0.000 1.040 288 L HN 0.530 nan 8.230 nan 0.000 0.475 289 Y N 0.062 120.417 120.300 0.091 0.000 2.521 289 Y HA 0.621 5.172 4.550 0.001 0.000 0.332 289 Y C -1.836 174.117 175.900 0.088 0.000 1.121 289 Y CA -1.115 57.034 58.100 0.083 0.000 1.037 289 Y CB 1.577 40.087 38.460 0.082 0.000 1.330 289 Y HN -0.231 nan 8.280 nan 0.000 0.452 290 L N 5.508 126.396 121.223 -0.558 0.000 2.493 290 L HA 0.580 4.920 4.340 0.001 0.000 0.265 290 L C -1.581 174.988 176.870 -0.501 0.000 0.954 290 L CA -0.315 54.323 54.840 -0.337 0.000 0.844 290 L CB 1.994 43.981 42.059 -0.120 0.000 1.302 290 L HN 0.824 nan 8.230 nan 0.000 0.405 291 E N 1.998 122.058 120.200 -0.234 0.000 2.352 291 E HA 0.456 4.807 4.350 0.001 0.000 0.280 291 E C -1.620 175.034 176.600 0.090 0.000 0.930 291 E CA -0.440 55.906 56.400 -0.091 0.000 0.765 291 E CB 2.406 32.112 29.700 0.010 0.000 1.219 291 E HN 0.569 nan 8.360 nan 0.000 0.434 292 T N 0.193 114.798 114.554 0.085 0.000 2.912 292 T HA 0.812 5.162 4.350 0.001 0.000 0.288 292 T C -0.471 174.327 174.700 0.164 0.000 1.030 292 T CA -0.705 61.425 62.100 0.051 0.000 1.020 292 T CB 0.735 69.582 68.868 -0.035 0.000 1.056 292 T HN 0.391 nan 8.240 nan 0.000 0.480 293 F N -1.351 118.609 119.950 0.016 0.000 2.641 293 F HA 0.783 5.310 4.527 0.001 0.000 0.308 293 F C -1.040 174.762 175.800 0.002 0.000 1.105 293 F CA -1.413 56.586 58.000 -0.002 0.000 0.964 293 F CB 1.454 40.462 39.000 0.014 0.000 1.294 293 F HN 0.551 nan 8.300 nan 0.000 0.442 294 K N 1.851 122.282 120.400 0.051 0.000 2.110 294 K HA 0.775 5.095 4.320 0.001 0.000 0.263 294 K C -1.405 175.266 176.600 0.118 0.000 0.975 294 K CA -1.035 55.224 56.287 -0.047 0.000 0.895 294 K CB 2.275 34.553 32.500 -0.370 0.000 1.060 294 K HN 0.574 nan 8.250 nan 0.000 0.448 295 V N 4.374 124.397 119.914 0.182 0.000 2.409 295 V HA 0.257 4.378 4.120 0.001 0.000 0.290 295 V C -0.349 175.896 176.094 0.251 0.000 1.017 295 V CA -0.938 61.470 62.300 0.180 0.000 0.841 295 V CB 1.032 32.885 31.823 0.051 0.000 1.003 295 V HN 0.626 nan 8.190 nan 0.000 0.426 296 L N 4.214 125.521 121.223 0.139 0.000 2.453 296 L HA 0.206 4.547 4.340 0.001 0.000 0.272 296 L C 1.142 178.150 176.870 0.231 0.000 1.182 296 L CA -0.286 54.624 54.840 0.116 0.000 0.858 296 L CB 0.198 42.310 42.059 0.088 0.000 1.120 296 L HN 0.632 nan 8.230 nan 0.000 0.474 297 Y N 0.921 121.372 120.300 0.252 0.000 2.384 297 Y HA -0.193 4.357 4.550 0.001 0.000 0.289 297 Y C 1.817 177.788 175.900 0.118 0.000 1.152 297 Y CA 0.729 58.939 58.100 0.184 0.000 1.258 297 Y CB -0.580 37.930 38.460 0.084 0.000 0.979 297 Y HN 0.695 nan 8.280 nan 0.000 0.549 298 D N -1.763 118.784 120.400 0.245 0.000 2.424 298 D HA 0.247 4.887 4.640 0.001 0.000 0.220 298 D C 1.592 177.860 176.300 -0.053 0.000 1.150 298 D CA 0.495 54.592 54.000 0.161 0.000 0.831 298 D CB -0.417 40.635 40.800 0.419 0.000 0.981 298 D HN 0.105 nan 8.370 nan 0.000 0.500 299 A N 0.689 123.460 122.820 -0.083 0.000 1.969 299 A HA 0.146 4.467 4.320 0.001 0.000 0.218 299 A C 2.165 179.658 177.584 -0.151 0.000 1.169 299 A CA 1.255 53.250 52.037 -0.070 0.000 0.635 299 A CB -0.920 18.061 19.000 -0.032 0.000 0.810 299 A HN 0.352 nan 8.150 nan 0.000 0.445 300 G N -1.632 106.953 108.800 -0.359 0.000 2.920 300 G HA2 0.322 4.283 3.960 0.001 0.000 0.208 300 G HA3 0.322 4.283 3.960 0.001 0.000 0.208 300 G C -0.077 174.740 174.900 -0.139 0.000 1.159 300 G CA -0.151 44.772 45.100 -0.296 0.000 0.784 300 G HN 0.232 nan 8.290 nan 0.000 0.535 301 F N 0.880 120.860 119.950 0.051 0.000 2.436 301 F HA 0.695 5.222 4.527 0.001 0.000 0.340 301 F C 0.990 176.822 175.800 0.054 0.000 1.113 301 F CA -1.721 56.307 58.000 0.046 0.000 1.022 301 F CB 0.760 39.828 39.000 0.112 0.000 1.128 301 F HN 0.087 nan 8.300 nan 0.000 0.466 308 I N 0.674 121.173 120.570 -0.118 0.000 3.994 308 I HA 0.401 4.572 4.170 0.001 0.000 0.323 308 I C 1.343 177.234 176.117 -0.376 0.000 1.501 308 I CA 0.871 62.035 61.300 -0.226 0.000 1.112 308 I CB -0.864 36.966 38.000 -0.284 0.000 1.254 308 I HN 0.588 nan 8.210 nan 0.000 0.495 309 K N 1.145 121.439 120.400 -0.177 0.000 2.286 309 K HA -0.060 4.261 4.320 0.001 0.000 0.203 309 K C 2.339 178.978 176.600 0.065 0.000 1.045 309 K CA 1.560 57.825 56.287 -0.038 0.000 0.935 309 K CB -0.114 32.523 32.500 0.229 0.000 0.737 309 K HN 0.716 nan 8.250 nan 0.000 0.460 310 A N 1.261 124.098 122.820 0.027 0.000 1.969 310 A HA -0.191 4.129 4.320 0.001 0.000 0.218 310 A C 2.258 179.883 177.584 0.069 0.000 1.169 310 A CA 2.017 54.107 52.037 0.089 0.000 0.635 310 A CB -0.718 18.305 19.000 0.038 0.000 0.810 310 A HN 0.447 nan 8.150 nan 0.000 0.445 311 E N -1.381 118.766 120.200 -0.087 0.000 2.158 311 E HA -0.122 4.229 4.350 0.001 0.000 0.191 311 E C 1.797 178.351 176.600 -0.077 0.000 0.982 311 E CA 1.091 57.422 56.400 -0.116 0.000 0.823 311 E CB -0.834 28.718 29.700 -0.245 0.000 0.766 311 E HN 0.721 nan 8.360 nan 0.000 0.468 312 Y N 0.756 120.992 120.300 -0.107 0.000 2.145 312 Y HA -0.118 4.433 4.550 0.001 0.000 0.286 312 Y C 2.696 178.625 175.900 0.047 0.000 1.145 312 Y CA 1.047 59.058 58.100 -0.149 0.000 1.148 312 Y CB -0.757 37.323 38.460 -0.634 0.000 0.981 312 Y HN 0.155 nan 8.280 nan 0.000 0.507 313 V N -0.174 119.931 119.914 0.319 0.000 2.295 313 V HA -0.317 3.804 4.120 0.001 0.000 0.246 313 V C 2.580 178.669 176.094 -0.008 0.000 1.049 313 V CA 1.699 64.135 62.300 0.228 0.000 1.024 313 V CB -1.514 30.496 31.823 0.312 0.000 0.648 313 V HN 0.419 nan 8.190 nan 0.000 0.447 314 A N -0.341 122.478 122.820 -0.002 0.000 1.908 314 A HA -0.245 4.075 4.320 0.001 0.000 0.218 314 A C 2.498 179.831 177.584 -0.419 0.000 1.181 314 A CA 2.443 54.312 52.037 -0.281 0.000 0.627 314 A CB -0.776 18.262 19.000 0.064 0.000 0.818 314 A HN 0.505 nan 8.150 nan 0.000 0.445 315 S N -0.337 115.229 115.700 -0.223 0.000 2.368 315 S HA -0.120 4.350 4.470 0.001 0.000 0.225 315 S C 2.321 176.778 174.600 -0.238 0.000 1.030 315 S CA 1.342 59.397 58.200 -0.242 0.000 0.999 315 S CB -0.333 62.823 63.200 -0.073 0.000 0.844 315 S HN 0.629 nan 8.310 nan 0.000 0.459 316 S N 0.872 116.491 115.700 -0.136 0.000 2.374 316 S HA -0.104 4.367 4.470 0.001 0.000 0.227 316 S C 1.933 176.440 174.600 -0.155 0.000 1.037 316 S CA 1.315 59.445 58.200 -0.116 0.000 1.024 316 S CB -0.319 62.840 63.200 -0.069 0.000 0.861 316 S HN 0.350 nan 8.310 nan 0.000 0.456 317 V N 1.343 121.102 119.914 -0.258 0.000 2.453 317 V HA -0.062 4.058 4.120 0.001 0.000 0.247 317 V C 2.366 178.407 176.094 -0.089 0.000 1.048 317 V CA 1.671 63.894 62.300 -0.130 0.000 1.049 317 V CB -0.598 31.053 31.823 -0.286 0.000 0.672 317 V HN 0.392 nan 8.190 nan 0.000 0.457 318 R N 0.849 120.988 120.500 -0.601 0.000 2.075 318 R HA -0.096 4.244 4.340 0.001 0.000 0.232 318 R C 2.246 178.384 176.300 -0.270 0.000 1.126 318 R CA 1.498 57.086 56.100 -0.854 0.000 0.963 318 R CB -0.453 28.885 30.300 -1.603 0.000 0.858 318 R HN 0.437 nan 8.270 nan 0.000 0.435 319 A N 0.258 122.964 122.820 -0.189 0.000 2.076 319 A HA -0.091 4.229 4.320 0.001 0.000 0.220 319 A C 2.031 179.656 177.584 0.068 0.000 1.160 319 A CA 1.603 53.625 52.037 -0.025 0.000 0.653 319 A CB -0.174 18.831 19.000 0.008 0.000 0.801 319 A HN 0.258 nan 8.150 nan 0.000 0.455 320 V N -2.808 117.128 119.914 0.037 0.000 2.575 320 V HA -0.065 4.056 4.120 0.001 0.000 0.242 320 V C 1.897 177.901 176.094 -0.150 0.000 1.045 320 V CA 1.201 63.466 62.300 -0.058 0.000 1.065 320 V CB -0.765 30.947 31.823 -0.185 0.000 0.717 320 V HN 0.606 nan 8.190 nan 0.000 0.467 321 Y N 0.171 120.603 120.300 0.220 0.000 2.449 321 Y HA 0.185 4.735 4.550 0.001 0.000 0.254 321 Y C 2.301 178.367 175.900 0.277 0.000 1.140 321 Y CA 0.247 58.528 58.100 0.301 0.000 1.272 321 Y CB 0.039 38.700 38.460 0.335 0.000 1.114 321 Y HN 0.291 nan 8.280 nan 0.000 0.525 322 E N 1.179 121.553 120.200 0.291 0.000 2.038 322 E HA -0.194 4.156 4.350 0.001 0.000 0.195 322 E C -0.756 175.970 176.600 0.210 0.000 1.000 322 E CA 1.664 58.213 56.400 0.248 0.000 0.803 322 E CB -0.710 29.063 29.700 0.121 0.000 0.750 322 E HN 0.213 nan 8.360 nan 0.000 0.448 323 P HA -0.203 nan 4.420 nan 0.000 0.214 323 P C 1.625 179.033 177.300 0.180 0.000 1.169 323 P CA 1.418 64.591 63.100 0.120 0.000 0.908 323 P CB -0.153 31.579 31.700 0.053 0.000 0.791 324 I N -1.663 119.056 120.570 0.248 0.000 2.286 324 I HA -0.212 3.958 4.170 0.001 0.000 0.248 324 I C 2.089 178.448 176.117 0.404 0.000 1.115 324 I CA 1.298 62.804 61.300 0.344 0.000 1.392 324 I CB -0.299 37.968 38.000 0.445 0.000 1.065 324 I HN -0.147 nan 8.210 nan 0.000 0.418 325 L N 0.403 121.862 121.223 0.393 0.000 2.017 325 L HA -0.188 4.153 4.340 0.001 0.000 0.208 325 L C 2.822 179.868 176.870 0.293 0.000 1.073 325 L CA 1.360 56.389 54.840 0.315 0.000 0.745 325 L CB -0.908 41.316 42.059 0.276 0.000 0.894 325 L HN 0.302 nan 8.230 nan 0.000 0.432 326 A N 0.207 123.167 122.820 0.233 0.000 1.908 326 A HA -0.254 4.067 4.320 0.001 0.000 0.218 326 A C 2.446 180.116 177.584 0.142 0.000 1.181 326 A CA 2.219 54.361 52.037 0.175 0.000 0.627 326 A CB -0.782 18.301 19.000 0.138 0.000 0.818 326 A HN 0.542 nan 8.150 nan 0.000 0.445 327 S N -2.091 113.698 115.700 0.149 0.000 2.555 327 S HA -0.104 4.366 4.470 0.001 0.000 0.230 327 S C 1.498 176.162 174.600 0.106 0.000 0.978 327 S CA 1.383 59.653 58.200 0.117 0.000 0.934 327 S CB -0.419 62.859 63.200 0.130 0.000 0.766 327 S HN 0.801 nan 8.310 nan 0.000 0.533 328 H N -0.741 118.304 119.070 -0.043 0.000 2.695 328 H HA 0.406 4.963 4.556 0.001 0.000 0.267 328 H C 0.734 175.816 175.328 -0.410 0.000 0.973 328 H CA 0.390 56.287 56.048 -0.252 0.000 1.223 328 H CB 0.160 29.683 29.762 -0.398 0.000 1.442 328 H HN 0.415 nan 8.280 nan 0.000 0.478 329 F N 0.184 120.093 119.950 -0.068 0.000 2.720 329 F HA 0.414 4.942 4.527 0.001 0.000 0.301 329 F C 1.067 176.831 175.800 -0.060 0.000 1.103 329 F CA 0.706 58.644 58.000 -0.103 0.000 1.291 329 F CB 1.032 39.973 39.000 -0.099 0.000 1.086 329 F HN 0.331 nan 8.300 nan 0.000 0.592 330 G N 0.786 109.658 108.800 0.119 0.000 2.712 330 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 330 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 330 G C 0.106 175.065 174.900 0.099 0.000 1.181 330 G CA -0.605 44.545 45.100 0.083 0.000 0.762 330 G HN 0.119 nan 8.290 nan 0.000 0.641 331 E N 0.363 120.609 120.200 0.077 0.000 2.331 331 E HA 0.037 4.388 4.350 0.001 0.000 0.199 331 E C 2.698 179.341 176.600 0.072 0.000 1.008 331 E CA 2.422 58.868 56.400 0.076 0.000 0.843 331 E CB -0.121 29.614 29.700 0.059 0.000 0.761 331 E HN 0.991 nan 8.360 nan 0.000 0.507 332 A N 0.146 123.005 122.820 0.065 0.000 1.897 332 A HA -0.101 4.220 4.320 0.001 0.000 0.215 332 A C 1.802 179.421 177.584 0.059 0.000 1.181 332 A CA 1.222 53.293 52.037 0.056 0.000 0.620 332 A CB -0.332 18.697 19.000 0.049 0.000 0.821 332 A HN 0.307 nan 8.150 nan 0.000 0.443 333 I N -1.758 118.847 120.570 0.058 0.000 3.793 333 I HA 0.192 4.362 4.170 0.001 0.000 0.315 333 I C 1.502 177.624 176.117 0.009 0.000 1.275 333 I CA 0.102 61.421 61.300 0.031 0.000 1.214 333 I CB -0.599 37.405 38.000 0.006 0.000 1.018 333 I HN 0.137 nan 8.210 nan 0.000 0.439 334 I N 1.690 122.297 120.570 0.063 0.000 2.202 334 I HA -0.104 4.066 4.170 0.001 0.000 0.242 334 I C -0.117 176.120 176.117 0.201 0.000 1.091 334 I CA 1.513 62.894 61.300 0.136 0.000 1.368 334 I CB -1.386 36.733 38.000 0.198 0.000 1.058 334 I HN 0.171 nan 8.210 nan 0.000 0.410 335 P HA -0.190 nan 4.420 nan 0.000 0.216 335 P C 0.865 178.228 177.300 0.106 0.000 1.157 335 P CA 1.716 64.892 63.100 0.127 0.000 0.880 335 P CB -0.099 31.638 31.700 0.062 0.000 0.791 336 D N -1.075 119.344 120.400 0.031 0.000 2.117 336 D HA -0.120 4.521 4.640 0.001 0.000 0.197 336 D C 1.908 178.187 176.300 -0.035 0.000 0.987 336 D CA 0.858 54.843 54.000 -0.026 0.000 0.829 336 D CB -0.600 40.140 40.800 -0.100 0.000 0.961 336 D HN 0.139 nan 8.370 nan 0.000 0.460 337 I N -0.168 120.332 120.570 -0.116 0.000 2.163 337 I HA -0.263 3.907 4.170 0.001 0.000 0.243 337 I C 1.372 177.297 176.117 -0.320 0.000 1.085 337 I CA 1.064 62.178 61.300 -0.310 0.000 1.347 337 I CB -0.156 37.515 38.000 -0.547 0.000 1.044 337 I HN 0.007 nan 8.210 nan 0.000 0.408 338 F N -0.801 119.180 119.950 0.052 0.000 2.780 338 F HA -0.047 4.481 4.527 0.001 0.000 0.299 338 F C 2.296 178.162 175.800 0.110 0.000 1.146 338 F CA 0.665 58.702 58.000 0.061 0.000 1.428 338 F CB -0.703 38.264 39.000 -0.055 0.000 1.115 338 F HN 0.114 nan 8.300 nan 0.000 0.583 339 H N 0.324 119.464 119.070 0.117 0.000 2.307 339 H HA -0.008 4.548 4.556 0.001 0.000 0.303 339 H C 2.374 177.719 175.328 0.029 0.000 1.073 339 H CA 1.614 57.694 56.048 0.053 0.000 1.338 339 H CB 0.188 29.947 29.762 -0.006 0.000 1.389 339 H HN -0.252 nan 8.280 nan 0.000 0.503 340 R N -0.047 120.466 120.500 0.022 0.000 2.105 340 R HA -0.158 4.183 4.340 0.001 0.000 0.239 340 R C 2.325 178.615 176.300 -0.018 0.000 1.135 340 R CA 1.259 57.319 56.100 -0.066 0.000 0.967 340 R CB -1.447 28.848 30.300 -0.008 0.000 0.861 340 R HN 0.385 nan 8.270 nan 0.000 0.442 341 F N 1.568 121.477 119.950 -0.068 0.000 2.095 341 F HA -0.215 4.313 4.527 0.001 0.000 0.298 341 F C 2.284 178.078 175.800 -0.010 0.000 1.104 341 F CA 1.571 59.565 58.000 -0.010 0.000 1.232 341 F CB -0.488 38.514 39.000 0.003 0.000 0.987 341 F HN 0.079 nan 8.300 nan 0.000 0.475 342 A N 0.262 123.239 122.820 0.262 0.000 1.940 342 A HA -0.241 4.080 4.320 0.001 0.000 0.219 342 A C 2.374 179.909 177.584 -0.083 0.000 1.176 342 A CA 1.840 53.945 52.037 0.113 0.000 0.631 342 A CB -0.850 18.154 19.000 0.008 0.000 0.814 342 A HN 0.390 nan 8.150 nan 0.000 0.446 343 K N -0.781 119.477 120.400 -0.236 0.000 2.057 343 K HA -0.200 4.121 4.320 0.001 0.000 0.207 343 K C 1.827 178.232 176.600 -0.325 0.000 1.049 343 K CA 1.699 57.791 56.287 -0.325 0.000 0.931 343 K CB -0.426 31.803 32.500 -0.450 0.000 0.714 343 K HN 0.684 nan 8.250 nan 0.000 0.440 344 H N -0.196 118.756 119.070 -0.197 0.000 2.395 344 H HA 0.019 4.576 4.556 0.001 0.000 0.299 344 H C 2.009 177.203 175.328 -0.222 0.000 1.070 344 H CA 1.166 57.077 56.048 -0.229 0.000 1.356 344 H CB -0.094 29.478 29.762 -0.317 0.000 1.401 344 H HN 0.308 nan 8.280 nan 0.000 0.524 345 A N 1.377 124.113 122.820 -0.140 0.000 1.908 345 A HA -0.113 4.207 4.320 0.001 0.000 0.218 345 A C 2.670 180.258 177.584 0.007 0.000 1.181 345 A CA 1.738 53.741 52.037 -0.057 0.000 0.627 345 A CB -0.762 18.282 19.000 0.074 0.000 0.818 345 A HN 0.422 nan 8.150 nan 0.000 0.445 346 A N -0.729 122.080 122.820 -0.020 0.000 2.015 346 A HA -0.092 4.229 4.320 0.001 0.000 0.219 346 A C 2.000 179.575 177.584 -0.015 0.000 1.163 346 A CA 1.585 53.614 52.037 -0.014 0.000 0.646 346 A CB -0.243 18.727 19.000 -0.050 0.000 0.806 346 A HN 0.343 nan 8.150 nan 0.000 0.448 347 K N -0.790 119.592 120.400 -0.031 0.000 2.296 347 K HA 0.090 4.410 4.320 0.001 0.000 0.200 347 K C 1.625 178.222 176.600 -0.006 0.000 1.048 347 K CA 0.863 57.137 56.287 -0.021 0.000 0.966 347 K CB -0.198 32.288 32.500 -0.025 0.000 0.754 347 K HN 0.345 nan 8.250 nan 0.000 0.466 348 V N 0.645 120.558 119.914 -0.001 0.000 3.212 348 V HA 0.028 4.149 4.120 0.001 0.000 0.244 348 V C 1.979 178.093 176.094 0.034 0.000 1.151 348 V CA 0.359 62.659 62.300 0.000 0.000 1.119 348 V CB 0.098 31.900 31.823 -0.035 0.000 0.838 348 V HN 0.093 nan 8.190 nan 0.000 0.470 349 L N 0.766 122.025 121.223 0.060 0.000 2.012 349 L HA -0.107 4.233 4.340 0.001 0.000 0.210 349 L C -0.115 176.803 176.870 0.080 0.000 1.073 349 L CA 1.824 56.722 54.840 0.096 0.000 0.748 349 L CB -1.922 40.220 42.059 0.138 0.000 0.891 349 L HN 0.341 nan 8.230 nan 0.000 0.431 350 P HA -0.155 nan 4.420 nan 0.000 0.221 350 P C 1.492 178.819 177.300 0.044 0.000 1.145 350 P CA 1.354 64.484 63.100 0.050 0.000 0.795 350 P CB 0.028 31.748 31.700 0.033 0.000 0.775 351 L N -3.214 118.036 121.223 0.045 0.000 2.585 351 L HA 0.331 4.671 4.340 0.001 0.000 0.226 351 L C 1.367 178.273 176.870 0.061 0.000 1.113 351 L CA 0.449 55.315 54.840 0.043 0.000 0.876 351 L CB -0.858 41.221 42.059 0.034 0.000 1.072 351 L HN 0.023 nan 8.230 nan 0.000 0.468 352 G N 0.935 109.781 108.800 0.077 0.000 2.221 352 G HA2 -0.256 3.705 3.960 0.001 0.000 0.265 352 G HA3 -0.256 3.705 3.960 0.001 0.000 0.265 352 G C 0.778 175.796 174.900 0.197 0.000 1.041 352 G CA 0.175 45.339 45.100 0.108 0.000 0.807 352 G HN 0.202 nan 8.290 nan 0.000 0.502 353 K N -0.046 120.437 120.400 0.138 0.000 2.358 353 K HA 0.213 4.534 4.320 0.001 0.000 0.197 353 K C 1.409 177.932 176.600 -0.128 0.000 1.025 353 K CA 0.640 56.985 56.287 0.096 0.000 1.104 353 K CB 0.899 33.410 32.500 0.018 0.000 0.855 353 K HN 0.532 nan 8.250 nan 0.000 0.531 354 G N 2.124 110.882 108.800 -0.070 0.000 2.504 354 G HA2 0.477 4.438 3.960 0.001 0.000 0.326 354 G HA3 0.477 4.438 3.960 0.001 0.000 0.326 354 G C -0.640 173.909 174.900 -0.585 0.000 1.073 354 G CA -0.322 44.640 45.100 -0.230 0.000 1.030 354 G HN 0.070 nan 8.290 nan 0.000 0.448 355 F N 0.660 120.078 119.950 -0.887 0.000 2.719 355 F HA 0.661 5.189 4.527 0.001 0.000 0.309 355 F C -2.076 173.347 175.800 -0.629 0.000 1.138 355 F CA -2.512 54.924 58.000 -0.940 0.000 0.943 355 F CB 0.969 39.773 39.000 -0.327 0.000 1.304 355 F HN 0.211 nan 8.300 nan 0.000 0.445 356 Y N 1.777 122.115 120.300 0.063 0.000 2.334 356 Y HA 0.455 5.006 4.550 0.001 0.000 0.328 356 Y C 0.244 176.348 175.900 0.340 0.000 1.130 356 Y CA -0.899 57.353 58.100 0.253 0.000 1.163 356 Y CB 1.218 39.900 38.460 0.369 0.000 1.207 356 Y HN 0.771 nan 8.280 nan 0.000 0.471 357 N N 2.482 121.440 118.700 0.431 0.000 2.508 357 N HA 0.321 5.062 4.740 0.001 0.000 0.285 357 N C -1.307 174.155 175.510 -0.080 0.000 1.144 357 N CA -0.326 52.806 53.050 0.137 0.000 0.978 357 N CB 0.575 39.141 38.487 0.132 0.000 1.180 357 N HN 0.646 nan 8.380 nan 0.000 0.484 358 N N 1.388 119.882 118.700 -0.343 0.000 2.284 358 N HA 0.408 5.148 4.740 0.001 0.000 0.289 358 N C -1.508 173.709 175.510 -0.487 0.000 1.179 358 N CA -0.538 52.197 53.050 -0.525 0.000 0.774 358 N CB 2.340 40.237 38.487 -0.983 0.000 1.548 358 N HN 0.447 nan 8.380 nan 0.000 0.473 359 L N 1.515 122.577 121.223 -0.269 0.000 2.381 359 L HA 0.606 4.947 4.340 0.001 0.000 0.274 359 L C -1.222 175.684 176.870 0.060 0.000 0.988 359 L CA -0.655 54.132 54.840 -0.089 0.000 0.824 359 L CB 1.020 43.029 42.059 -0.084 0.000 1.263 359 L HN 0.423 nan 8.230 nan 0.000 0.410 360 I N 5.790 126.485 120.570 0.208 0.000 2.412 360 I HA 0.451 4.622 4.170 0.001 0.000 0.296 360 I C -0.542 175.705 176.117 0.217 0.000 0.987 360 I CA -0.555 60.907 61.300 0.269 0.000 1.180 360 I CB 1.763 40.005 38.000 0.403 0.000 1.340 360 I HN 0.657 nan 8.210 nan 0.000 0.455 361 I N 3.959 124.644 120.570 0.192 0.000 2.500 361 I HA 0.251 4.421 4.170 0.001 0.000 0.286 361 I C -0.399 175.834 176.117 0.194 0.000 1.063 361 I CA -0.060 61.348 61.300 0.181 0.000 1.062 361 I CB 1.817 39.893 38.000 0.127 0.000 1.223 361 I HN 0.585 nan 8.210 nan 0.000 0.435 362 S N 7.247 123.101 115.700 0.256 0.000 2.513 362 S HA 0.648 5.119 4.470 0.001 0.000 0.276 362 S C -0.793 173.916 174.600 0.182 0.000 1.254 362 S CA -0.397 57.939 58.200 0.227 0.000 1.053 362 S CB 0.482 63.839 63.200 0.261 0.000 0.958 362 S HN 0.440 nan 8.310 nan 0.000 0.491 363 L N 3.694 125.004 121.223 0.145 0.000 2.385 363 L HA 0.731 5.072 4.340 0.001 0.000 0.273 363 L C -0.059 176.978 176.870 0.280 0.000 0.990 363 L CA -0.510 54.411 54.840 0.135 0.000 0.821 363 L CB 1.314 43.249 42.059 -0.207 0.000 1.279 363 L HN 0.751 nan 8.230 nan 0.000 0.412 364 A N 3.139 126.181 122.820 0.369 0.000 2.330 364 A HA 0.581 4.902 4.320 0.001 0.000 0.327 364 A C -0.275 177.553 177.584 0.406 0.000 1.155 364 A CA -0.706 51.558 52.037 0.379 0.000 0.803 364 A CB 0.813 19.980 19.000 0.278 0.000 1.208 364 A HN 0.632 nan 8.150 nan 0.000 0.477 365 K N 2.478 123.035 120.400 0.262 0.000 2.383 365 K HA 0.117 4.437 4.320 0.001 0.000 0.286 365 K C -0.256 176.269 176.600 -0.125 0.000 1.051 365 K CA 0.045 56.264 56.287 -0.113 0.000 0.974 365 K CB 0.242 32.652 32.500 -0.149 0.000 0.968 365 K HN 0.661 nan 8.250 nan 0.000 0.475 366 K N 4.724 125.024 120.400 -0.166 0.000 2.355 366 K HA 0.106 4.427 4.320 0.001 0.000 0.270 366 K C -2.058 174.419 176.600 -0.204 0.000 1.003 366 K CA -1.363 54.847 56.287 -0.129 0.000 0.957 366 K CB 0.270 32.717 32.500 -0.088 0.000 0.939 366 K HN 0.517 nan 8.250 nan 0.000 0.482 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 62.985 63.100 -0.192 0.000 0.800 367 P CB 0.000 31.610 31.700 -0.149 0.000 0.726