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 3i3l_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTRSKVAII GGGPAGSVAG LTLHKLGHDV TIYERSAFPR YRVGESLLPG DATA SEQUENCE TMSILNRLGL QEKIDAQNYV KKPSATFLWG QDQAPWTFSF AAPXXAPWVF DATA SEQUENCE DHAVQVKREE FDKLLLDEAR SRGITVHEET PVTDVDLSDP DRVVLTVRRG DATA SEQUENCE GESVTVESDF VIDAGGSGGP ISRKLGVRQY DEFYRNFAVW SYFKLKDPFE DATA SEQUENCE GDLKGTTYSI TFEDGWVWMI PIKDDLYSVG LVVDRSKSAE VREQGADAFY DATA SEQUENCE SSTLAKCAKA MDILGGAEQV DEVRIVQDWS YDTEVFSADR FFLCGDAACF DATA SEQUENCE TDPLFSQGVH LASQSAVSAA AAIDRITRHG DEKDAVHAWY NRTYREAYEQ DATA SEQUENCE YHQFLASFYT FASFTEPDSE FWRKRRITES DDDRLTRKKW FESXXXXXXX DATA SEQUENCE XXXXXXXXFR DRASTMIAIG RHQRPELSDD FSEAELNPAR VRWISDLTKR DATA SEQUENCE LNSITRFKWT GGKAVLKQHY RVEPIGFRLE QREVLANGEG LDMAQYPMDD DATA SEQUENCE EARQIFQDLA EEEFGYKTLV KRLGAVGRQE LSTQIVVRLM EAGLLTGYDA DATA SEQUENCE QGEKVFVQGR LHFGGVG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.275 175.328 -0.088 0.000 0.993 0 H CA 0.000 55.979 56.048 -0.116 0.000 1.023 0 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 1 M N 1.345 120.969 119.600 0.040 0.000 2.465 1 M HA 0.108 4.587 4.480 -0.002 0.000 0.249 1 M C 0.096 176.369 176.300 -0.044 0.000 1.130 1 M CA 0.511 55.806 55.300 -0.010 0.000 1.067 1 M CB 0.522 33.117 32.600 -0.010 0.000 1.394 1 M HN -0.052 nan 8.290 nan 0.000 0.483 2 T N 2.659 117.187 114.554 -0.045 0.000 2.916 2 T HA 0.191 4.540 4.350 -0.002 0.000 0.303 2 T C 0.190 174.854 174.700 -0.060 0.000 1.025 2 T CA 0.109 62.185 62.100 -0.040 0.000 1.142 2 T CB 0.474 69.326 68.868 -0.027 0.000 0.947 2 T HN 0.181 nan 8.240 nan 0.000 0.544 3 R N 1.549 122.014 120.500 -0.059 0.000 2.837 3 R HA 0.627 4.966 4.340 -0.002 0.000 0.271 3 R C -0.645 175.730 176.300 0.126 0.000 0.993 3 R CA -0.813 55.230 56.100 -0.095 0.000 0.931 3 R CB 1.972 32.072 30.300 -0.334 0.000 1.206 3 R HN 0.528 nan 8.270 nan 0.000 0.474 4 S N 0.654 116.586 115.700 0.386 0.000 2.549 4 S HA 0.363 4.832 4.470 -0.002 0.000 0.297 4 S C -0.324 174.421 174.600 0.242 0.000 1.115 4 S CA -0.676 57.717 58.200 0.322 0.000 1.059 4 S CB 1.874 65.316 63.200 0.403 0.000 1.046 4 S HN 0.293 nan 8.310 nan 0.000 0.506 5 K N 2.061 122.571 120.400 0.182 0.000 2.297 5 K HA 0.467 4.786 4.320 -0.002 0.000 0.286 5 K C -1.435 175.271 176.600 0.178 0.000 1.053 5 K CA -0.256 56.119 56.287 0.147 0.000 0.940 5 K CB 0.355 32.920 32.500 0.107 0.000 1.019 5 K HN 0.356 nan 8.250 nan 0.000 0.475 6 V N 3.498 123.503 119.914 0.151 0.000 2.483 6 V HA 0.459 4.578 4.120 -0.002 0.000 0.297 6 V C -0.397 175.783 176.094 0.143 0.000 1.027 6 V CA -1.121 61.275 62.300 0.160 0.000 0.855 6 V CB 1.417 33.295 31.823 0.092 0.000 0.995 6 V HN 0.930 nan 8.190 nan 0.000 0.424 7 A N 6.079 129.012 122.820 0.188 0.000 2.331 7 A HA 0.863 5.182 4.320 -0.002 0.000 0.283 7 A C -0.520 177.187 177.584 0.206 0.000 1.142 7 A CA -0.309 51.876 52.037 0.246 0.000 0.812 7 A CB 0.340 19.516 19.000 0.293 0.000 1.074 7 A HN 0.794 nan 8.150 nan 0.000 0.497 8 I N 2.987 123.677 120.570 0.200 0.000 2.439 8 I HA 0.268 4.437 4.170 -0.002 0.000 0.285 8 I C -0.812 175.425 176.117 0.201 0.000 1.021 8 I CA -0.263 61.127 61.300 0.149 0.000 1.091 8 I CB 1.716 39.751 38.000 0.058 0.000 1.242 8 I HN 0.512 nan 8.210 nan 0.000 0.439 9 I N 6.115 126.793 120.570 0.179 0.000 2.337 9 I HA 0.546 4.715 4.170 -0.002 0.000 0.291 9 I C 0.692 176.887 176.117 0.130 0.000 1.046 9 I CA 0.059 61.459 61.300 0.166 0.000 1.324 9 I CB 0.785 38.853 38.000 0.113 0.000 1.409 9 I HN 0.807 nan 8.210 nan 0.000 0.494 10 G N 3.805 112.679 108.800 0.123 0.000 3.067 10 G HA2 0.033 3.992 3.960 -0.002 0.000 0.686 10 G HA3 0.033 3.992 3.960 -0.002 0.000 0.686 10 G C 0.034 174.982 174.900 0.080 0.000 1.119 10 G CA -0.481 44.685 45.100 0.110 0.000 0.790 10 G HN 0.977 nan 8.290 nan 0.000 0.605 11 G N 0.622 109.471 108.800 0.081 0.000 3.805 11 G HA2 0.674 4.633 3.960 -0.002 0.000 0.290 11 G HA3 0.674 4.633 3.960 -0.002 0.000 0.290 11 G C 0.945 175.983 174.900 0.229 0.000 1.077 11 G CA 0.996 46.127 45.100 0.053 0.000 0.852 11 G HN 1.368 nan 8.290 nan 0.000 0.531 12 G N 0.712 109.646 108.800 0.224 0.000 2.516 12 G HA2 0.389 4.348 3.960 -0.002 0.000 0.276 12 G HA3 0.389 4.348 3.960 -0.002 0.000 0.276 12 G C -0.845 174.120 174.900 0.108 0.000 1.390 12 G CA -0.705 44.508 45.100 0.189 0.000 1.050 12 G HN -0.016 nan 8.290 nan 0.000 0.519 13 P HA -0.143 nan 4.420 nan 0.000 0.216 13 P C 2.137 179.462 177.300 0.041 0.000 1.153 13 P CA 2.391 65.529 63.100 0.064 0.000 0.858 13 P CB 0.003 31.787 31.700 0.141 0.000 0.789 14 A N -0.249 122.610 122.820 0.065 0.000 1.883 14 A HA -0.119 4.201 4.320 -0.002 0.000 0.217 14 A C 2.526 180.131 177.584 0.035 0.000 1.186 14 A CA 2.260 54.331 52.037 0.056 0.000 0.624 14 A CB -1.901 17.161 19.000 0.104 0.000 0.822 14 A HN 0.284 nan 8.150 nan 0.000 0.444 15 G N -0.977 107.853 108.800 0.050 0.000 2.433 15 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 15 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 15 G C 1.873 176.762 174.900 -0.019 0.000 1.186 15 G CA 1.326 46.442 45.100 0.027 0.000 0.779 15 G HN 0.479 nan 8.290 nan 0.000 0.543 16 S N -0.153 115.532 115.700 -0.025 0.000 2.356 16 S HA -0.118 4.351 4.470 -0.002 0.000 0.223 16 S C 2.552 177.099 174.600 -0.088 0.000 1.032 16 S CA 1.285 59.446 58.200 -0.065 0.000 1.005 16 S CB -0.323 62.833 63.200 -0.073 0.000 0.867 16 S HN 0.171 nan 8.310 nan 0.000 0.449 17 V N 1.972 121.836 119.914 -0.085 0.000 2.343 17 V HA -0.188 3.932 4.120 -0.002 0.000 0.247 17 V C 2.602 178.610 176.094 -0.144 0.000 1.051 17 V CA 1.637 63.865 62.300 -0.119 0.000 1.036 17 V CB -1.228 30.532 31.823 -0.105 0.000 0.654 17 V HN 0.531 nan 8.190 nan 0.000 0.451 18 A N 0.597 123.353 122.820 -0.107 0.000 1.902 18 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 18 A C 2.418 179.929 177.584 -0.122 0.000 1.181 18 A CA 2.082 54.046 52.037 -0.122 0.000 0.623 18 A CB -1.223 17.730 19.000 -0.078 0.000 0.818 18 A HN 0.522 nan 8.150 nan 0.000 0.443 19 G N -0.263 108.481 108.800 -0.093 0.000 2.404 19 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.215 19 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.215 19 G C 1.560 176.421 174.900 -0.065 0.000 1.174 19 G CA 0.949 46.003 45.100 -0.077 0.000 0.780 19 G HN 0.421 nan 8.290 nan 0.000 0.537 20 L N 0.585 121.751 121.223 -0.095 0.000 2.043 20 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 20 L C 3.171 179.994 176.870 -0.080 0.000 1.075 20 L CA 1.726 56.517 54.840 -0.083 0.000 0.752 20 L CB -0.799 41.193 42.059 -0.112 0.000 0.891 20 L HN 0.186 nan 8.230 nan 0.000 0.432 21 T N -0.144 114.299 114.554 -0.185 0.000 2.812 21 T HA -0.100 4.249 4.350 -0.002 0.000 0.264 21 T C 1.984 176.602 174.700 -0.137 0.000 1.042 21 T CA 0.972 62.904 62.100 -0.280 0.000 1.140 21 T CB -0.203 68.384 68.868 -0.469 0.000 0.870 21 T HN 0.162 nan 8.240 nan 0.000 0.445 22 L N 0.222 121.381 121.223 -0.105 0.000 2.083 22 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 22 L C 2.555 179.472 176.870 0.079 0.000 1.083 22 L CA 1.570 56.382 54.840 -0.047 0.000 0.752 22 L CB -0.452 41.554 42.059 -0.088 0.000 0.899 22 L HN 0.401 nan 8.230 nan 0.000 0.433 23 H N 0.260 119.314 119.070 -0.027 0.000 2.321 23 H HA -0.229 4.326 4.556 -0.002 0.000 0.300 23 H C 2.322 177.644 175.328 -0.010 0.000 1.087 23 H CA 2.036 58.074 56.048 -0.016 0.000 1.319 23 H CB 0.093 29.830 29.762 -0.041 0.000 1.379 23 H HN 0.088 nan 8.280 nan 0.000 0.501 24 K N 0.274 120.676 120.400 0.002 0.000 2.152 24 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 24 K C 1.632 178.201 176.600 -0.051 0.000 1.048 24 K CA 1.448 57.716 56.287 -0.032 0.000 0.933 24 K CB -0.052 32.488 32.500 0.067 0.000 0.721 24 K HN 0.409 nan 8.250 nan 0.000 0.447 25 L N -0.279 120.944 121.223 -0.001 0.000 2.599 25 L HA 0.128 4.467 4.340 -0.002 0.000 0.230 25 L C 0.981 177.820 176.870 -0.050 0.000 1.141 25 L CA 0.476 55.343 54.840 0.046 0.000 0.877 25 L CB 0.173 42.317 42.059 0.141 0.000 1.009 25 L HN 0.557 nan 8.230 nan 0.000 0.447 26 G N -0.821 107.887 108.800 -0.153 0.000 2.131 26 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.223 26 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.223 26 G C 0.157 174.851 174.900 -0.344 0.000 0.990 26 G CA -0.452 44.481 45.100 -0.278 0.000 0.671 26 G HN 0.414 nan 8.290 nan 0.000 0.521 27 H N -0.281 118.733 119.070 -0.093 0.000 2.523 27 H HA 0.526 5.081 4.556 -0.002 0.000 0.345 27 H C -0.788 174.529 175.328 -0.019 0.000 1.261 27 H CA -0.148 55.871 56.048 -0.049 0.000 1.343 27 H CB 1.742 31.472 29.762 -0.053 0.000 1.650 27 H HN 0.192 nan 8.280 nan 0.000 0.591 28 D N 1.316 121.797 120.400 0.135 0.000 2.427 28 D HA 0.240 4.879 4.640 -0.002 0.000 0.226 28 D C -1.031 175.315 176.300 0.076 0.000 1.076 28 D CA -0.430 53.620 54.000 0.084 0.000 0.849 28 D CB 0.471 41.309 40.800 0.063 0.000 1.052 28 D HN 0.085 nan 8.370 nan 0.000 0.515 29 V N 3.535 123.479 119.914 0.050 0.000 2.483 29 V HA 0.532 4.651 4.120 -0.002 0.000 0.295 29 V C 0.391 176.449 176.094 -0.059 0.000 1.035 29 V CA -0.527 61.778 62.300 0.010 0.000 0.896 29 V CB 1.931 33.754 31.823 -0.001 0.000 0.986 29 V HN 0.583 nan 8.190 nan 0.000 0.447 30 T N 5.897 120.403 114.554 -0.080 0.000 2.824 30 T HA 0.649 4.998 4.350 -0.002 0.000 0.282 30 T C -0.451 174.058 174.700 -0.319 0.000 0.993 30 T CA -0.185 61.766 62.100 -0.248 0.000 0.967 30 T CB 1.105 69.827 68.868 -0.243 0.000 0.960 30 T HN 0.388 nan 8.240 nan 0.000 0.441 31 I N 3.425 123.736 120.570 -0.432 0.000 2.362 31 I HA 0.368 4.537 4.170 -0.002 0.000 0.289 31 I C -1.077 174.788 176.117 -0.420 0.000 0.994 31 I CA -0.945 60.171 61.300 -0.307 0.000 1.158 31 I CB 1.140 39.016 38.000 -0.207 0.000 1.315 31 I HN 0.608 nan 8.210 nan 0.000 0.451 32 Y N 4.289 124.589 120.300 0.000 0.000 2.369 32 Y HA 0.426 4.975 4.550 -0.002 0.000 0.337 32 Y C 0.131 176.030 175.900 -0.002 0.000 0.961 32 Y CA -0.768 57.352 58.100 0.034 0.000 1.186 32 Y CB 1.059 39.556 38.460 0.061 0.000 1.139 32 Y HN 0.455 nan 8.280 nan 0.000 0.494 33 E N 3.251 123.493 120.200 0.069 0.000 2.176 33 E HA 0.315 4.664 4.350 -0.002 0.000 0.267 33 E C 0.626 177.250 176.600 0.040 0.000 0.893 33 E CA -0.916 55.487 56.400 0.005 0.000 0.761 33 E CB 0.840 30.412 29.700 -0.213 0.000 1.133 33 E HN 0.680 nan 8.360 nan 0.000 0.409 34 R N 2.013 122.561 120.500 0.080 0.000 2.189 34 R HA 0.156 4.495 4.340 -0.002 0.000 0.218 34 R C 0.196 176.547 176.300 0.086 0.000 1.074 34 R CA 0.378 56.526 56.100 0.079 0.000 0.991 34 R CB 0.033 30.380 30.300 0.078 0.000 0.883 34 R HN 0.267 nan 8.270 nan 0.000 0.457 35 S N 0.073 115.847 115.700 0.122 0.000 2.730 35 S HA 0.640 5.109 4.470 -0.002 0.000 0.284 35 S C -0.380 174.310 174.600 0.150 0.000 1.153 35 S CA -0.491 57.813 58.200 0.174 0.000 0.995 35 S CB 1.658 65.037 63.200 0.299 0.000 1.058 35 S HN 0.447 nan 8.310 nan 0.000 0.552 36 A N 1.136 124.072 122.820 0.193 0.000 2.301 36 A HA 0.712 5.031 4.320 -0.002 0.000 0.312 36 A C -1.013 176.810 177.584 0.398 0.000 1.182 36 A CA -0.382 51.766 52.037 0.185 0.000 0.826 36 A CB -0.025 19.050 19.000 0.125 0.000 1.134 36 A HN 0.495 nan 8.150 nan 0.000 0.501 37 F N 2.582 122.551 119.950 0.032 0.000 2.397 37 F HA 0.518 5.045 4.527 -0.001 0.000 0.331 37 F C -1.577 174.241 175.800 0.030 0.000 1.090 37 F CA -2.666 55.353 58.000 0.030 0.000 1.065 37 F CB 0.844 39.853 39.000 0.016 0.000 1.184 37 F HN 0.394 nan 8.300 nan 0.000 0.499 38 P HA 0.421 nan 4.420 nan 0.000 0.278 38 P C -1.227 176.072 177.300 -0.000 0.000 1.238 38 P CA -0.535 62.582 63.100 0.028 0.000 0.794 38 P CB 1.235 32.944 31.700 0.016 0.000 0.955 39 R N 0.533 120.928 120.500 -0.174 0.000 2.673 39 R HA 0.442 4.781 4.340 -0.002 0.000 0.281 39 R C -0.988 175.273 176.300 -0.065 0.000 0.991 39 R CA -1.106 54.968 56.100 -0.043 0.000 0.896 39 R CB 0.062 30.376 30.300 0.023 0.000 1.201 39 R HN 0.370 nan 8.270 nan 0.000 0.457 40 Y N 2.199 122.492 120.300 -0.011 0.000 2.610 40 Y HA 0.369 4.918 4.550 -0.002 0.000 0.332 40 Y C -0.372 175.569 175.900 0.068 0.000 1.201 40 Y CA 0.519 58.639 58.100 0.033 0.000 1.465 40 Y CB 0.645 39.145 38.460 0.068 0.000 1.283 40 Y HN 0.828 nan 8.280 nan 0.000 0.563 41 R N 4.669 124.527 120.500 -1.070 0.000 2.536 41 R HA 0.485 4.824 4.340 -0.002 0.000 0.269 41 R C -2.186 173.736 176.300 -0.630 0.000 1.113 41 R CA -0.668 55.088 56.100 -0.574 0.000 0.948 41 R CB 1.148 31.298 30.300 -0.251 0.000 1.237 41 R HN 0.653 nan 8.270 nan 0.000 0.441 42 V N 3.251 123.031 119.914 -0.224 0.000 2.953 42 V HA 0.785 4.904 4.120 -0.002 0.000 0.304 42 V C 0.267 176.234 176.094 -0.211 0.000 1.073 42 V CA 1.053 63.257 62.300 -0.159 0.000 1.064 42 V CB 1.455 33.094 31.823 -0.308 0.000 1.047 42 V HN 1.061 nan 8.190 nan 0.000 0.478 43 G N 4.331 112.966 108.800 -0.275 0.000 2.978 43 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.193 43 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.193 43 G C -0.251 174.514 174.900 -0.225 0.000 1.038 43 G CA 0.142 45.089 45.100 -0.256 0.000 1.103 43 G HN 0.819 nan 8.290 nan 0.000 0.574 44 E N -0.185 119.870 120.200 -0.243 0.000 2.473 44 E HA 0.222 4.571 4.350 -0.002 0.000 0.204 44 E C 1.041 177.515 176.600 -0.209 0.000 0.994 44 E CA 0.464 56.749 56.400 -0.191 0.000 0.945 44 E CB 0.954 30.607 29.700 -0.078 0.000 0.990 44 E HN 0.339 nan 8.360 nan 0.000 0.493 45 S N 1.166 116.747 115.700 -0.198 0.000 2.438 45 S HA 0.420 4.889 4.470 -0.002 0.000 0.316 45 S C -0.327 174.192 174.600 -0.136 0.000 1.084 45 S CA -0.675 57.442 58.200 -0.139 0.000 1.107 45 S CB 0.279 63.427 63.200 -0.086 0.000 0.981 45 S HN 0.085 nan 8.310 nan 0.000 0.466 46 L N 4.223 125.348 121.223 -0.164 0.000 2.397 46 L HA 0.687 5.026 4.340 -0.002 0.000 0.266 46 L C -0.426 176.361 176.870 -0.139 0.000 1.040 46 L CA -1.124 53.603 54.840 -0.189 0.000 0.800 46 L CB 0.853 42.712 42.059 -0.334 0.000 1.324 46 L HN 0.456 nan 8.230 nan 0.000 0.469 47 L N -0.289 120.812 121.223 -0.205 0.000 2.333 47 L HA 0.374 4.714 4.340 -0.002 0.000 0.263 47 L C -1.889 174.740 176.870 -0.402 0.000 1.014 47 L CA -1.535 53.091 54.840 -0.357 0.000 0.820 47 L CB 2.328 44.182 42.059 -0.340 0.000 1.352 47 L HN 0.229 nan 8.230 nan 0.000 0.421 48 P HA -0.146 nan 4.420 nan 0.000 0.216 48 P C 1.369 178.519 177.300 -0.250 0.000 1.150 48 P CA 1.360 64.229 63.100 -0.386 0.000 0.843 48 P CB 0.223 31.698 31.700 -0.374 0.000 0.787 49 G N -1.357 107.287 108.800 -0.262 0.000 2.432 49 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 49 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 49 G C 1.448 176.390 174.900 0.071 0.000 1.135 49 G CA 1.320 46.372 45.100 -0.080 0.000 0.767 49 G HN 0.201 nan 8.290 nan 0.000 0.550 50 T N 1.451 116.030 114.554 0.041 0.000 2.896 50 T HA -0.008 4.341 4.350 -0.002 0.000 0.263 50 T C 2.582 177.234 174.700 -0.080 0.000 1.050 50 T CA 0.918 63.043 62.100 0.042 0.000 1.140 50 T CB -0.119 68.768 68.868 0.031 0.000 0.877 50 T HN 0.096 nan 8.240 nan 0.000 0.457 51 M N 1.297 120.733 119.600 -0.274 0.000 2.117 51 M HA -0.012 4.468 4.480 -0.002 0.000 0.262 51 M C 2.655 178.665 176.300 -0.484 0.000 1.065 51 M CA 1.110 56.081 55.300 -0.550 0.000 1.114 51 M CB -1.598 30.315 32.600 -1.145 0.000 1.361 51 M HN 0.242 nan 8.290 nan 0.000 0.408 52 S N 0.888 116.465 115.700 -0.205 0.000 2.370 52 S HA -0.111 4.358 4.470 -0.002 0.000 0.226 52 S C 1.934 176.652 174.600 0.196 0.000 1.033 52 S CA 1.109 59.473 58.200 0.273 0.000 1.011 52 S CB -0.180 63.248 63.200 0.380 0.000 0.852 52 S HN 0.420 nan 8.310 nan 0.000 0.457 53 I N 0.949 121.586 120.570 0.113 0.000 2.202 53 I HA -0.130 4.039 4.170 -0.002 0.000 0.242 53 I C 2.228 178.423 176.117 0.129 0.000 1.091 53 I CA 1.019 62.406 61.300 0.145 0.000 1.368 53 I CB -0.304 37.748 38.000 0.087 0.000 1.058 53 I HN 0.305 nan 8.210 nan 0.000 0.410 54 L N 0.510 121.773 121.223 0.066 0.000 2.131 54 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 54 L C 2.270 179.205 176.870 0.108 0.000 1.092 54 L CA 1.697 56.575 54.840 0.063 0.000 0.759 54 L CB -0.804 41.288 42.059 0.056 0.000 0.903 54 L HN 0.388 nan 8.230 nan 0.000 0.435 55 N N 0.536 119.325 118.700 0.148 0.000 2.106 55 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 55 N C 1.949 177.586 175.510 0.211 0.000 1.029 55 N CA 1.189 54.383 53.050 0.241 0.000 0.848 55 N CB 0.010 38.770 38.487 0.456 0.000 1.007 55 N HN 0.086 nan 8.380 nan 0.000 0.423 56 R N -0.364 120.251 120.500 0.192 0.000 2.237 56 R HA 0.044 4.383 4.340 -0.002 0.000 0.219 56 R C 1.183 177.620 176.300 0.228 0.000 1.080 56 R CA 0.614 56.782 56.100 0.113 0.000 0.995 56 R CB -0.094 30.138 30.300 -0.114 0.000 0.875 56 R HN 0.365 nan 8.270 nan 0.000 0.462 57 L N -0.879 120.474 121.223 0.218 0.000 2.607 57 L HA 0.224 4.563 4.340 -0.002 0.000 0.228 57 L C 0.891 177.821 176.870 0.099 0.000 1.123 57 L CA 0.196 55.128 54.840 0.153 0.000 0.890 57 L CB 0.692 42.772 42.059 0.036 0.000 1.103 57 L HN 0.395 nan 8.230 nan 0.000 0.468 58 G N 0.126 108.992 108.800 0.109 0.000 2.131 58 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.223 58 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.223 58 G C 0.449 175.396 174.900 0.078 0.000 0.990 58 G CA -0.068 45.087 45.100 0.091 0.000 0.671 58 G HN 0.270 nan 8.290 nan 0.000 0.521 59 L N -0.120 121.153 121.223 0.083 0.000 2.607 59 L HA 0.244 4.583 4.340 -0.002 0.000 0.228 59 L C 2.488 179.418 176.870 0.100 0.000 1.123 59 L CA 0.654 55.538 54.840 0.073 0.000 0.890 59 L CB 0.285 42.377 42.059 0.054 0.000 1.103 59 L HN 0.244 nan 8.230 nan 0.000 0.468 60 Q N 0.935 120.811 119.800 0.127 0.000 2.077 60 Q HA -0.255 4.084 4.340 -0.002 0.000 0.206 60 Q C 1.948 178.024 176.000 0.127 0.000 0.989 60 Q CA 1.971 57.868 55.803 0.157 0.000 0.853 60 Q CB 0.053 28.907 28.738 0.193 0.000 0.907 60 Q HN 0.479 nan 8.270 nan 0.000 0.418 61 E N -0.378 119.880 120.200 0.096 0.000 2.047 61 E HA -0.159 4.191 4.350 -0.002 0.000 0.191 61 E C 2.049 178.682 176.600 0.055 0.000 0.987 61 E CA 0.945 57.388 56.400 0.071 0.000 0.799 61 E CB -0.085 29.648 29.700 0.056 0.000 0.752 61 E HN 0.298 nan 8.360 nan 0.000 0.449 62 K N 0.549 120.980 120.400 0.051 0.000 2.063 62 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 62 K C 2.167 178.791 176.600 0.040 0.000 1.048 62 K CA 1.081 57.390 56.287 0.036 0.000 0.928 62 K CB -0.143 32.375 32.500 0.031 0.000 0.713 62 K HN 0.100 nan 8.250 nan 0.000 0.442 63 I N 1.147 121.771 120.570 0.089 0.000 2.202 63 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 63 I C 1.706 177.855 176.117 0.053 0.000 1.091 63 I CA 1.180 62.561 61.300 0.134 0.000 1.368 63 I CB -0.210 37.930 38.000 0.233 0.000 1.058 63 I HN 0.097 nan 8.210 nan 0.000 0.410 64 D N 1.157 121.605 120.400 0.080 0.000 2.133 64 D HA -0.209 4.430 4.640 -0.002 0.000 0.195 64 D C 2.256 178.553 176.300 -0.006 0.000 0.997 64 D CA 1.603 55.640 54.000 0.061 0.000 0.840 64 D CB -0.325 40.525 40.800 0.084 0.000 0.947 64 D HN 0.363 nan 8.370 nan 0.000 0.452 65 A N 0.855 123.665 122.820 -0.017 0.000 1.986 65 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 65 A C 1.989 179.507 177.584 -0.111 0.000 1.171 65 A CA 1.404 53.414 52.037 -0.044 0.000 0.640 65 A CB -0.364 18.621 19.000 -0.026 0.000 0.811 65 A HN 0.123 nan 8.150 nan 0.000 0.451 66 Q N -0.891 118.773 119.800 -0.227 0.000 2.378 66 Q HA -0.045 4.294 4.340 -0.002 0.000 0.205 66 Q C -0.029 175.736 176.000 -0.391 0.000 0.954 66 Q CA 0.724 56.271 55.803 -0.427 0.000 0.901 66 Q CB -0.628 27.531 28.738 -0.964 0.000 0.981 66 Q HN 0.829 nan 8.270 nan 0.000 0.483 67 N N 0.002 118.556 118.700 -0.244 0.000 2.725 67 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 67 N C -1.285 174.199 175.510 -0.042 0.000 1.031 67 N CA 0.048 53.039 53.050 -0.099 0.000 0.720 67 N CB -1.141 37.317 38.487 -0.048 0.000 0.930 67 N HN 0.191 nan 8.380 nan 0.000 0.543 68 Y N -0.340 119.995 120.300 0.059 0.000 2.480 68 Y HA 0.156 4.705 4.550 -0.002 0.000 0.338 68 Y C 1.253 177.177 175.900 0.040 0.000 1.220 68 Y CA -0.659 57.468 58.100 0.045 0.000 1.430 68 Y CB 0.498 38.982 38.460 0.040 0.000 1.311 68 Y HN -0.115 nan 8.280 nan 0.000 0.575 69 V N 4.937 124.969 119.914 0.198 0.000 2.617 69 V HA -0.089 4.030 4.120 -0.002 0.000 0.304 69 V C 0.370 176.535 176.094 0.118 0.000 1.040 69 V CA -0.379 61.989 62.300 0.113 0.000 1.149 69 V CB -0.181 31.679 31.823 0.061 0.000 0.914 69 V HN 0.563 nan 8.190 nan 0.000 0.487 70 K N 4.599 125.060 120.400 0.101 0.000 2.249 70 K HA 0.325 4.644 4.320 -0.002 0.000 0.280 70 K C -0.132 176.536 176.600 0.113 0.000 1.033 70 K CA -0.519 55.839 56.287 0.117 0.000 0.946 70 K CB 1.207 33.730 32.500 0.039 0.000 1.005 70 K HN 0.608 nan 8.250 nan 0.000 0.469 71 K N 4.892 125.396 120.400 0.173 0.000 2.339 71 K HA 0.225 4.544 4.320 -0.002 0.000 0.264 71 K C -2.067 174.659 176.600 0.209 0.000 0.986 71 K CA -1.808 54.570 56.287 0.152 0.000 0.866 71 K CB 1.277 33.878 32.500 0.168 0.000 1.103 71 K HN 0.119 nan 8.250 nan 0.000 0.441 72 P HA -0.018 nan 4.420 nan 0.000 0.230 72 P C -0.572 176.584 177.300 -0.240 0.000 1.168 72 P CA 0.411 63.533 63.100 0.037 0.000 0.793 72 P CB 0.353 32.057 31.700 0.007 0.000 0.851 73 S N -2.267 113.131 115.700 -0.503 0.000 2.669 73 S HA 0.687 5.157 4.470 -0.002 0.000 0.266 73 S C -1.722 172.519 174.600 -0.598 0.000 1.149 73 S CA -0.687 56.981 58.200 -0.885 0.000 0.842 73 S CB 0.744 63.700 63.200 -0.406 0.000 1.160 73 S HN 0.155 nan 8.310 nan 0.000 0.487 74 A N 0.491 123.086 122.820 -0.375 0.000 2.356 74 A HA 0.831 5.150 4.320 -0.002 0.000 0.310 74 A C -0.413 176.938 177.584 -0.388 0.000 1.075 74 A CA -0.636 51.239 52.037 -0.271 0.000 0.746 74 A CB 1.464 20.492 19.000 0.048 0.000 1.221 74 A HN 0.811 nan 8.150 nan 0.000 0.443 75 T N 1.947 116.104 114.554 -0.661 0.000 2.823 75 T HA 0.647 4.996 4.350 -0.002 0.000 0.279 75 T C -1.082 173.117 174.700 -0.836 0.000 0.998 75 T CA 0.156 61.883 62.100 -0.621 0.000 0.994 75 T CB 0.338 68.898 68.868 -0.513 0.000 0.960 75 T HN 0.346 nan 8.240 nan 0.000 0.448 76 F N 2.339 121.909 119.950 -0.634 0.000 2.493 76 F HA 0.498 5.024 4.527 -0.002 0.000 0.329 76 F C -0.150 175.575 175.800 -0.126 0.000 1.126 76 F CA -1.075 56.641 58.000 -0.473 0.000 0.937 76 F CB 1.349 39.744 39.000 -1.008 0.000 1.146 76 F HN 0.202 nan 8.300 nan 0.000 0.442 77 L N 3.969 125.363 121.223 0.284 0.000 2.297 77 L HA 0.259 4.598 4.340 -0.002 0.000 0.277 77 L C -1.067 176.079 176.870 0.459 0.000 1.040 77 L CA -0.251 54.766 54.840 0.294 0.000 0.867 77 L CB 0.890 43.054 42.059 0.175 0.000 1.244 77 L HN 0.678 nan 8.230 nan 0.000 0.433 78 W N 5.370 126.833 121.300 0.271 0.000 2.413 78 W HA 0.500 5.159 4.660 -0.002 0.000 0.308 78 W C 0.350 177.023 176.519 0.258 0.000 0.997 78 W CA -0.121 57.425 57.345 0.334 0.000 1.447 78 W CB 1.811 31.594 29.460 0.537 0.000 1.263 78 W HN 0.669 nan 8.180 nan 0.000 0.416 79 G N 3.468 112.147 108.800 -0.202 0.000 2.655 79 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.680 79 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.680 79 G C -1.118 173.765 174.900 -0.028 0.000 1.302 79 G CA -0.940 44.057 45.100 -0.172 0.000 0.872 79 G HN 0.329 nan 8.290 nan 0.000 0.540 80 Q N 0.511 120.297 119.800 -0.024 0.000 2.222 80 Q HA 0.423 4.762 4.340 -0.002 0.000 0.252 80 Q C 0.329 176.372 176.000 0.071 0.000 0.926 80 Q CA -0.086 55.728 55.803 0.018 0.000 0.899 80 Q CB 1.045 29.775 28.738 -0.013 0.000 1.250 80 Q HN 0.742 nan 8.270 nan 0.000 0.441 81 D N 1.458 121.898 120.400 0.066 0.000 2.686 81 D HA -0.163 4.476 4.640 -0.002 0.000 0.235 81 D C -0.534 175.825 176.300 0.098 0.000 1.160 81 D CA 1.027 55.070 54.000 0.072 0.000 0.645 81 D CB -0.093 40.742 40.800 0.058 0.000 1.039 81 D HN 0.399 nan 8.370 nan 0.000 0.423 82 Q N -0.635 119.241 119.800 0.127 0.000 2.306 82 Q HA 0.658 4.997 4.340 -0.002 0.000 0.265 82 Q C 0.182 176.262 176.000 0.132 0.000 1.022 82 Q CA -0.635 55.261 55.803 0.155 0.000 0.853 82 Q CB 1.825 30.716 28.738 0.256 0.000 1.327 82 Q HN 0.246 nan 8.270 nan 0.000 0.449 83 A N 3.391 126.280 122.820 0.115 0.000 2.531 83 A HA 0.327 4.646 4.320 -0.002 0.000 0.236 83 A C -2.018 175.632 177.584 0.110 0.000 1.062 83 A CA -0.587 51.513 52.037 0.105 0.000 0.760 83 A CB -0.699 18.370 19.000 0.115 0.000 0.995 83 A HN 0.378 nan 8.150 nan 0.000 0.501 84 P HA 0.154 nan 4.420 nan 0.000 0.269 84 P C -0.388 176.811 177.300 -0.168 0.000 1.215 84 P CA 0.132 63.090 63.100 -0.236 0.000 0.780 84 P CB 0.387 31.655 31.700 -0.720 0.000 0.898 85 W N 0.114 121.338 121.300 -0.127 0.000 2.950 85 W HA 0.621 5.280 4.660 -0.002 0.000 0.340 85 W C -1.828 174.804 176.519 0.189 0.000 1.139 85 W CA -0.867 56.519 57.345 0.069 0.000 1.188 85 W CB 0.736 30.301 29.460 0.176 0.000 1.426 85 W HN 0.109 nan 8.180 nan 0.000 0.531 86 T N 3.278 118.120 114.554 0.480 0.000 2.848 86 T HA 0.357 4.707 4.350 -0.002 0.000 0.285 86 T C -1.457 173.562 174.700 0.532 0.000 0.995 86 T CA -0.344 61.901 62.100 0.242 0.000 0.970 86 T CB 1.553 70.481 68.868 0.100 0.000 0.976 86 T HN 0.288 nan 8.240 nan 0.000 0.441 87 F N 3.837 123.940 119.950 0.256 0.000 2.335 87 F HA 0.522 5.048 4.527 -0.002 0.000 0.365 87 F C 0.613 176.457 175.800 0.073 0.000 1.122 87 F CA -0.912 57.315 58.000 0.378 0.000 1.151 87 F CB 0.347 39.734 39.000 0.644 0.000 1.282 87 F HN 0.453 nan 8.300 nan 0.000 0.513 88 S N 4.614 120.155 115.700 -0.264 0.000 2.564 88 S HA 0.193 4.662 4.470 -0.002 0.000 0.278 88 S C 0.796 175.118 174.600 -0.463 0.000 1.333 88 S CA -0.355 57.656 58.200 -0.315 0.000 1.048 88 S CB 0.289 63.441 63.200 -0.081 0.000 0.900 88 S HN 0.507 nan 8.310 nan 0.000 0.505 89 F N 2.657 122.454 119.950 -0.255 0.000 2.797 89 F HA 0.361 4.887 4.527 -0.002 0.000 0.302 89 F C 1.671 177.379 175.800 -0.153 0.000 1.130 89 F CA -0.582 57.267 58.000 -0.251 0.000 1.387 89 F CB -1.460 37.470 39.000 -0.118 0.000 1.107 89 F HN 0.682 nan 8.300 nan 0.000 0.577 90 A N 1.337 124.183 122.820 0.044 0.000 2.600 90 A HA 0.363 4.682 4.320 -0.002 0.000 0.244 90 A C 0.518 178.110 177.584 0.013 0.000 1.016 90 A CA 0.933 52.990 52.037 0.033 0.000 0.778 90 A CB -0.656 18.358 19.000 0.023 0.000 0.920 90 A HN 0.531 nan 8.150 nan 0.000 0.513 91 A N 4.208 127.031 122.820 0.006 0.000 2.573 91 A HA 0.650 4.969 4.320 -0.002 0.000 0.299 91 A C -2.432 175.134 177.584 -0.030 0.000 1.060 91 A CA -1.051 50.974 52.037 -0.020 0.000 0.736 91 A CB -0.105 18.852 19.000 -0.072 0.000 1.280 91 A HN 0.773 nan 8.150 nan 0.000 0.401 96 P HA -0.117 nan 4.420 nan 0.000 0.217 96 P C 0.950 178.072 177.300 -0.296 0.000 1.148 96 P CA 2.168 65.042 63.100 -0.377 0.000 0.828 96 P CB -0.078 31.535 31.700 -0.145 0.000 0.783 97 W N -1.955 119.293 121.300 -0.086 0.000 3.290 97 W HA 0.341 5.000 4.660 -0.001 0.000 0.287 97 W C -0.417 176.115 176.519 0.022 0.000 1.288 97 W CA -0.290 57.066 57.345 0.018 0.000 1.725 97 W CB -1.197 28.335 29.460 0.119 0.000 1.103 97 W HN -0.401 nan 8.180 nan 0.000 0.670 98 V N 3.050 122.793 119.914 -0.285 0.000 2.470 98 V HA 0.106 4.226 4.120 -0.002 0.000 0.276 98 V C -0.422 175.539 176.094 -0.222 0.000 1.040 98 V CA -0.186 62.032 62.300 -0.137 0.000 1.008 98 V CB -0.636 31.055 31.823 -0.220 0.000 0.990 98 V HN -0.058 nan 8.190 nan 0.000 0.477 99 F N 3.397 123.295 119.950 -0.087 0.000 2.458 99 F HA 0.409 4.935 4.527 -0.001 0.000 0.330 99 F C 1.234 176.955 175.800 -0.132 0.000 1.082 99 F CA -0.629 57.289 58.000 -0.137 0.000 0.995 99 F CB 1.824 40.681 39.000 -0.239 0.000 1.170 99 F HN 0.649 nan 8.300 nan 0.000 0.478 100 D N -0.357 120.115 120.400 0.119 0.000 2.433 100 D HA 0.025 4.664 4.640 -0.002 0.000 0.211 100 D C -0.043 176.428 176.300 0.286 0.000 1.114 100 D CA 0.324 54.417 54.000 0.154 0.000 0.837 100 D CB 0.261 41.161 40.800 0.166 0.000 0.984 100 D HN 0.632 nan 8.370 nan 0.000 0.505 101 H N -1.337 117.863 119.070 0.216 0.000 2.960 101 H HA 0.738 5.293 4.556 -0.002 0.000 0.323 101 H C -1.542 173.869 175.328 0.140 0.000 1.326 101 H CA -0.829 55.370 56.048 0.251 0.000 1.124 101 H CB 1.576 31.462 29.762 0.207 0.000 1.853 101 H HN -0.009 nan 8.280 nan 0.000 0.536 102 A N 0.466 123.381 122.820 0.158 0.000 3.434 102 A HA 0.821 5.140 4.320 -0.002 0.000 0.247 102 A C -0.530 177.147 177.584 0.154 0.000 1.075 102 A CA 0.121 52.141 52.037 -0.029 0.000 0.737 102 A CB 0.984 19.887 19.000 -0.162 0.000 1.412 102 A HN 1.167 nan 8.150 nan 0.000 0.691 103 V N -3.314 116.607 119.914 0.011 0.000 3.181 103 V HA 0.725 4.845 4.120 -0.002 0.000 0.308 103 V C -1.730 174.304 176.094 -0.100 0.000 1.214 103 V CA -0.939 61.371 62.300 0.016 0.000 1.053 103 V CB 1.701 33.528 31.823 0.007 0.000 1.069 103 V HN 0.809 nan 8.190 nan 0.000 0.441 104 Q N 1.228 120.978 119.800 -0.082 0.000 2.309 104 Q HA 0.809 5.148 4.340 -0.002 0.000 0.264 104 Q C -0.535 175.347 176.000 -0.196 0.000 1.008 104 Q CA -0.572 55.154 55.803 -0.127 0.000 0.853 104 Q CB 2.522 31.233 28.738 -0.046 0.000 1.314 104 Q HN 1.365 nan 8.270 nan 0.000 0.448 105 V N -1.734 118.018 119.914 -0.269 0.000 3.130 105 V HA 0.598 4.717 4.120 -0.002 0.000 0.310 105 V C -0.771 175.268 176.094 -0.092 0.000 1.158 105 V CA -1.266 60.865 62.300 -0.280 0.000 1.029 105 V CB 2.295 33.715 31.823 -0.671 0.000 1.057 105 V HN 0.722 nan 8.190 nan 0.000 0.436 106 K N 1.898 122.308 120.400 0.017 0.000 2.284 106 K HA 0.414 4.734 4.320 -0.002 0.000 0.287 106 K C 0.946 177.554 176.600 0.013 0.000 1.081 106 K CA -0.642 55.665 56.287 0.034 0.000 0.910 106 K CB 0.797 33.343 32.500 0.077 0.000 1.088 106 K HN 0.693 nan 8.250 nan 0.000 0.478 107 R N 2.601 123.062 120.500 -0.064 0.000 2.120 107 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 107 R C 1.478 177.734 176.300 -0.074 0.000 1.123 107 R CA 1.681 57.748 56.100 -0.055 0.000 0.975 107 R CB -0.143 30.070 30.300 -0.145 0.000 0.866 107 R HN 0.839 nan 8.270 nan 0.000 0.446 108 E N 0.455 120.577 120.200 -0.131 0.000 2.160 108 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 108 E C 1.191 177.742 176.600 -0.081 0.000 0.991 108 E CA 1.273 57.580 56.400 -0.155 0.000 0.810 108 E CB -0.129 29.524 29.700 -0.078 0.000 0.742 108 E HN 0.465 nan 8.360 nan 0.000 0.466 109 E N -0.007 120.211 120.200 0.030 0.000 2.075 109 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 109 E C 1.782 178.477 176.600 0.158 0.000 0.969 109 E CA 0.532 56.992 56.400 0.100 0.000 0.815 109 E CB -0.219 29.573 29.700 0.154 0.000 0.776 109 E HN 0.207 nan 8.360 nan 0.000 0.457 110 F N 2.773 122.745 119.950 0.037 0.000 2.102 110 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 110 F C 1.559 177.361 175.800 0.003 0.000 1.105 110 F CA 1.726 59.744 58.000 0.030 0.000 1.239 110 F CB -0.086 38.845 39.000 -0.115 0.000 0.991 110 F HN -0.111 nan 8.300 nan 0.000 0.474 111 D N 0.239 120.598 120.400 -0.067 0.000 2.144 111 D HA -0.202 4.437 4.640 -0.002 0.000 0.199 111 D C 2.149 178.424 176.300 -0.041 0.000 0.984 111 D CA 1.415 55.322 54.000 -0.156 0.000 0.834 111 D CB -0.408 40.278 40.800 -0.191 0.000 0.955 111 D HN 0.355 nan 8.370 nan 0.000 0.465 112 K N 0.302 120.692 120.400 -0.017 0.000 2.217 112 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 112 K C 1.943 178.583 176.600 0.066 0.000 1.051 112 K CA 0.313 56.702 56.287 0.170 0.000 0.952 112 K CB 0.053 32.634 32.500 0.135 0.000 0.736 112 K HN 0.048 nan 8.250 nan 0.000 0.453 113 L N 1.537 122.747 121.223 -0.021 0.000 2.056 113 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 113 L C 1.897 178.705 176.870 -0.104 0.000 1.078 113 L CA 1.546 56.359 54.840 -0.044 0.000 0.749 113 L CB -0.770 41.279 42.059 -0.016 0.000 0.901 113 L HN 0.314 nan 8.230 nan 0.000 0.433 114 L N -0.609 120.485 121.223 -0.215 0.000 2.046 114 L HA -0.256 4.083 4.340 -0.002 0.000 0.208 114 L C 2.635 179.440 176.870 -0.109 0.000 1.077 114 L CA 0.885 55.602 54.840 -0.204 0.000 0.747 114 L CB -0.690 41.186 42.059 -0.305 0.000 0.896 114 L HN 0.296 nan 8.230 nan 0.000 0.432 115 L N -0.013 121.183 121.223 -0.045 0.000 2.056 115 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 115 L C 2.030 178.857 176.870 -0.071 0.000 1.078 115 L CA 1.800 56.613 54.840 -0.045 0.000 0.749 115 L CB -0.631 41.430 42.059 0.004 0.000 0.901 115 L HN 0.161 nan 8.230 nan 0.000 0.433 116 D N -0.750 119.626 120.400 -0.039 0.000 2.144 116 D HA -0.203 4.436 4.640 -0.002 0.000 0.199 116 D C 2.060 178.321 176.300 -0.064 0.000 0.984 116 D CA 1.077 55.050 54.000 -0.045 0.000 0.834 116 D CB 0.048 40.839 40.800 -0.014 0.000 0.955 116 D HN 0.358 nan 8.370 nan 0.000 0.465 117 E N 1.049 121.208 120.200 -0.068 0.000 2.058 117 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 117 E C 1.887 178.419 176.600 -0.113 0.000 0.997 117 E CA 1.588 57.941 56.400 -0.078 0.000 0.801 117 E CB -0.386 29.271 29.700 -0.072 0.000 0.746 117 E HN 0.162 nan 8.360 nan 0.000 0.450 118 A N 0.790 123.533 122.820 -0.128 0.000 1.883 118 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 118 A C 2.269 179.742 177.584 -0.185 0.000 1.186 118 A CA 1.904 53.840 52.037 -0.169 0.000 0.624 118 A CB -0.615 18.291 19.000 -0.156 0.000 0.822 118 A HN 0.243 nan 8.150 nan 0.000 0.444 119 R N -0.397 120.013 120.500 -0.150 0.000 2.094 119 R HA -0.132 4.208 4.340 -0.002 0.000 0.239 119 R C 2.462 178.687 176.300 -0.126 0.000 1.137 119 R CA 1.779 57.796 56.100 -0.138 0.000 0.943 119 R CB -0.548 29.687 30.300 -0.108 0.000 0.850 119 R HN 0.506 nan 8.270 nan 0.000 0.433 120 S N 0.228 115.864 115.700 -0.107 0.000 2.465 120 S HA -0.095 4.374 4.470 -0.002 0.000 0.241 120 S C 1.407 175.940 174.600 -0.110 0.000 1.000 120 S CA 1.092 59.240 58.200 -0.087 0.000 0.964 120 S CB -0.098 63.062 63.200 -0.066 0.000 0.763 120 S HN 0.321 nan 8.310 nan 0.000 0.512 121 R N -0.078 120.310 120.500 -0.186 0.000 2.334 121 R HA 0.236 4.575 4.340 -0.002 0.000 0.216 121 R C 1.405 177.541 176.300 -0.274 0.000 0.905 121 R CA 0.494 56.430 56.100 -0.273 0.000 1.064 121 R CB 0.268 30.277 30.300 -0.484 0.000 1.046 121 R HN 0.386 nan 8.270 nan 0.000 0.508 122 G N 1.495 110.186 108.800 -0.181 0.000 2.157 122 G HA2 -0.263 3.697 3.960 -0.002 0.000 0.239 122 G HA3 -0.263 3.697 3.960 -0.002 0.000 0.239 122 G C 0.209 175.037 174.900 -0.119 0.000 0.982 122 G CA -0.420 44.615 45.100 -0.108 0.000 0.650 122 G HN 0.215 nan 8.290 nan 0.000 0.527 123 I N 2.263 122.716 120.570 -0.195 0.000 2.618 123 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 123 I C 1.060 177.065 176.117 -0.188 0.000 1.146 123 I CA 0.426 61.624 61.300 -0.170 0.000 1.425 123 I CB 0.733 38.612 38.000 -0.201 0.000 1.383 123 I HN 0.062 nan 8.210 nan 0.000 0.562 124 T N 6.349 120.778 114.554 -0.207 0.000 2.814 124 T HA 0.320 4.669 4.350 -0.002 0.000 0.297 124 T C -0.131 174.291 174.700 -0.463 0.000 0.956 124 T CA -0.349 61.562 62.100 -0.316 0.000 1.123 124 T CB 0.659 69.337 68.868 -0.317 0.000 0.902 124 T HN 0.239 nan 8.240 nan 0.000 0.528 125 V N 5.139 124.760 119.914 -0.489 0.000 2.531 125 V HA 0.308 4.427 4.120 -0.002 0.000 0.301 125 V C -0.702 175.101 176.094 -0.486 0.000 1.034 125 V CA -0.950 61.072 62.300 -0.463 0.000 0.865 125 V CB 1.589 33.240 31.823 -0.287 0.000 0.995 125 V HN 0.844 nan 8.190 nan 0.000 0.424 126 H N 3.255 122.186 119.070 -0.231 0.000 2.638 126 H HA 0.474 5.029 4.556 -0.001 0.000 0.303 126 H C -0.077 175.183 175.328 -0.113 0.000 1.034 126 H CA -0.427 55.539 56.048 -0.136 0.000 1.225 126 H CB 1.255 30.975 29.762 -0.070 0.000 1.394 126 H HN 0.660 nan 8.280 nan 0.000 0.477 127 E N 1.450 121.637 120.200 -0.022 0.000 2.371 127 E HA 0.056 4.405 4.350 -0.002 0.000 0.257 127 E C 0.043 176.649 176.600 0.010 0.000 1.134 127 E CA -0.519 55.836 56.400 -0.075 0.000 0.919 127 E CB 0.929 30.551 29.700 -0.130 0.000 1.025 127 E HN 0.523 nan 8.360 nan 0.000 0.438 128 E N -0.249 119.959 120.200 0.014 0.000 2.328 128 E HA -0.207 4.143 4.350 -0.002 0.000 0.233 128 E C -0.956 175.673 176.600 0.048 0.000 1.219 128 E CA 0.463 56.887 56.400 0.039 0.000 0.717 128 E CB -1.405 28.316 29.700 0.035 0.000 1.210 128 E HN 0.267 nan 8.360 nan 0.000 0.381 129 T N 1.016 115.614 114.554 0.074 0.000 3.209 129 T HA 0.247 4.596 4.350 -0.002 0.000 0.366 129 T C -2.485 172.276 174.700 0.103 0.000 1.293 129 T CA -1.049 61.109 62.100 0.096 0.000 1.417 129 T CB 1.316 70.294 68.868 0.184 0.000 1.013 129 T HN -0.018 nan 8.240 nan 0.000 0.572 130 P HA 0.228 nan 4.420 nan 0.000 0.271 130 P C -0.278 177.016 177.300 -0.009 0.000 1.216 130 P CA -0.327 62.795 63.100 0.037 0.000 0.776 130 P CB 0.911 32.624 31.700 0.022 0.000 0.881 131 V N 3.627 123.529 119.914 -0.022 0.000 2.408 131 V HA 0.083 4.202 4.120 -0.002 0.000 0.267 131 V C 1.592 177.646 176.094 -0.067 0.000 1.047 131 V CA 0.585 62.830 62.300 -0.093 0.000 0.937 131 V CB 0.303 32.066 31.823 -0.100 0.000 0.999 131 V HN 0.624 nan 8.190 nan 0.000 0.472 132 T N 3.441 117.948 114.554 -0.080 0.000 3.037 132 T HA 0.111 4.460 4.350 -0.002 0.000 0.251 132 T C 0.177 174.838 174.700 -0.065 0.000 1.079 132 T CA 0.612 62.676 62.100 -0.060 0.000 1.067 132 T CB -0.052 68.782 68.868 -0.057 0.000 0.948 132 T HN 0.866 nan 8.240 nan 0.000 0.496 133 D N -0.586 119.767 120.400 -0.079 0.000 2.706 133 D HA 0.427 5.066 4.640 -0.002 0.000 0.225 133 D C -1.825 174.423 176.300 -0.086 0.000 1.241 133 D CA -0.483 53.471 54.000 -0.076 0.000 0.784 133 D CB 1.694 42.453 40.800 -0.068 0.000 1.521 133 D HN -0.165 nan 8.370 nan 0.000 0.461 134 V N 2.719 122.582 119.914 -0.084 0.000 2.524 134 V HA 0.446 4.565 4.120 -0.002 0.000 0.297 134 V C -1.140 174.903 176.094 -0.085 0.000 1.035 134 V CA -0.755 61.494 62.300 -0.085 0.000 0.867 134 V CB 1.681 33.447 31.823 -0.094 0.000 1.004 134 V HN 0.580 nan 8.190 nan 0.000 0.426 135 D N 3.980 124.339 120.400 -0.067 0.000 2.308 135 D HA 0.570 5.209 4.640 -0.002 0.000 0.242 135 D C 0.129 176.400 176.300 -0.049 0.000 1.059 135 D CA -0.264 53.700 54.000 -0.061 0.000 0.830 135 D CB 2.273 43.043 40.800 -0.050 0.000 1.161 135 D HN 0.442 nan 8.370 nan 0.000 0.494 136 L N 2.295 123.488 121.223 -0.050 0.000 2.966 136 L HA 0.055 4.394 4.340 -0.002 0.000 0.262 136 L C 2.012 178.871 176.870 -0.018 0.000 1.165 136 L CA -0.066 54.759 54.840 -0.026 0.000 0.978 136 L CB 0.365 42.407 42.059 -0.028 0.000 1.337 136 L HN 0.297 nan 8.230 nan 0.000 0.563 137 S N -1.646 114.037 115.700 -0.028 0.000 2.474 137 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 137 S C 0.812 175.400 174.600 -0.019 0.000 0.997 137 S CA 0.386 58.572 58.200 -0.023 0.000 0.949 137 S CB -0.278 62.905 63.200 -0.027 0.000 0.766 137 S HN 0.362 nan 8.310 nan 0.000 0.517 138 D N 3.089 123.476 120.400 -0.022 0.000 2.339 138 D HA 0.258 4.897 4.640 -0.002 0.000 0.241 138 D C -1.425 174.861 176.300 -0.024 0.000 1.183 138 D CA -2.464 51.523 54.000 -0.022 0.000 0.859 138 D CB 1.643 42.428 40.800 -0.024 0.000 1.067 138 D HN 0.073 nan 8.370 nan 0.000 0.484 139 P HA -0.064 nan 4.420 nan 0.000 0.225 139 P C 0.234 177.510 177.300 -0.041 0.000 1.148 139 P CA 0.601 63.688 63.100 -0.023 0.000 0.779 139 P CB 0.561 32.251 31.700 -0.015 0.000 0.780 140 D N -0.167 120.208 120.400 -0.042 0.000 2.349 140 D HA 0.038 4.677 4.640 -0.002 0.000 0.215 140 D C 1.234 177.488 176.300 -0.078 0.000 1.016 140 D CA 0.548 54.514 54.000 -0.055 0.000 0.870 140 D CB 0.421 41.199 40.800 -0.037 0.000 0.917 140 D HN 0.471 nan 8.370 nan 0.000 0.524 141 R N -1.959 118.497 120.500 -0.073 0.000 2.747 141 R HA 0.608 4.947 4.340 -0.002 0.000 0.272 141 R C -1.588 174.678 176.300 -0.058 0.000 1.032 141 R CA -0.887 55.168 56.100 -0.075 0.000 0.896 141 R CB 1.119 31.393 30.300 -0.043 0.000 1.253 141 R HN -0.262 nan 8.270 nan 0.000 0.461 142 V N 1.209 121.098 119.914 -0.041 0.000 2.555 142 V HA 0.508 4.627 4.120 -0.002 0.000 0.302 142 V C -0.715 175.372 176.094 -0.012 0.000 1.038 142 V CA -0.766 61.526 62.300 -0.013 0.000 0.887 142 V CB 1.949 33.785 31.823 0.023 0.000 0.991 142 V HN 0.523 nan 8.190 nan 0.000 0.434 143 V N 6.025 125.926 119.914 -0.022 0.000 2.378 143 V HA 0.479 4.598 4.120 -0.002 0.000 0.288 143 V C -0.525 175.538 176.094 -0.050 0.000 1.016 143 V CA -0.568 61.713 62.300 -0.031 0.000 0.840 143 V CB 1.447 33.251 31.823 -0.032 0.000 0.994 143 V HN 0.557 nan 8.190 nan 0.000 0.431 144 L N 4.045 125.225 121.223 -0.071 0.000 2.322 144 L HA 0.617 4.956 4.340 -0.002 0.000 0.279 144 L C 0.590 177.380 176.870 -0.134 0.000 1.036 144 L CA 0.424 55.192 54.840 -0.120 0.000 0.807 144 L CB 1.935 43.877 42.059 -0.196 0.000 1.226 144 L HN 0.637 nan 8.230 nan 0.000 0.433 145 T N 2.244 116.721 114.554 -0.128 0.000 2.795 145 T HA 0.672 5.021 4.350 -0.002 0.000 0.282 145 T C -0.545 174.063 174.700 -0.153 0.000 0.980 145 T CA -0.406 61.622 62.100 -0.120 0.000 1.012 145 T CB 1.466 70.284 68.868 -0.084 0.000 0.936 145 T HN 0.240 nan 8.240 nan 0.000 0.457 146 V N 3.528 123.348 119.914 -0.157 0.000 2.735 146 V HA 0.469 4.589 4.120 -0.002 0.000 0.310 146 V C -0.160 175.880 176.094 -0.091 0.000 1.061 146 V CA -0.984 61.216 62.300 -0.167 0.000 0.913 146 V CB 2.268 33.933 31.823 -0.263 0.000 1.005 146 V HN 0.712 nan 8.190 nan 0.000 0.428 147 R N 3.748 124.212 120.500 -0.059 0.000 2.230 147 R HA 0.409 4.748 4.340 -0.002 0.000 0.337 147 R C -0.250 176.033 176.300 -0.028 0.000 1.063 147 R CA -0.402 55.676 56.100 -0.037 0.000 0.935 147 R CB 0.675 30.961 30.300 -0.024 0.000 1.121 147 R HN 0.519 nan 8.270 nan 0.000 0.486 148 R N 2.629 123.106 120.500 -0.038 0.000 2.288 148 R HA 0.286 4.625 4.340 -0.002 0.000 0.326 148 R C 0.328 176.609 176.300 -0.032 0.000 0.959 148 R CA 0.525 56.599 56.100 -0.044 0.000 0.834 148 R CB 1.037 31.295 30.300 -0.070 0.000 1.157 148 R HN 0.843 nan 8.270 nan 0.000 0.470 149 G N 3.008 111.795 108.800 -0.022 0.000 2.543 149 G HA2 -0.368 3.592 3.960 -0.002 0.000 0.286 149 G HA3 -0.368 3.592 3.960 -0.002 0.000 0.286 149 G C 0.494 175.386 174.900 -0.012 0.000 1.153 149 G CA 0.073 45.164 45.100 -0.014 0.000 0.968 149 G HN 0.768 nan 8.290 nan 0.000 0.544 150 G N 0.426 109.218 108.800 -0.013 0.000 3.228 150 G HA2 0.520 4.479 3.960 -0.002 0.000 0.245 150 G HA3 0.520 4.479 3.960 -0.002 0.000 0.245 150 G C 0.280 175.170 174.900 -0.017 0.000 1.051 150 G CA 0.847 45.939 45.100 -0.013 0.000 0.809 150 G HN 0.683 nan 8.290 nan 0.000 0.531 151 E N 1.105 121.293 120.200 -0.021 0.000 2.227 151 E HA 0.390 4.739 4.350 -0.002 0.000 0.282 151 E C -0.350 176.232 176.600 -0.031 0.000 1.015 151 E CA -0.319 56.067 56.400 -0.024 0.000 0.823 151 E CB 1.437 31.123 29.700 -0.024 0.000 1.081 151 E HN -0.003 nan 8.360 nan 0.000 0.396 152 S N 1.894 117.575 115.700 -0.032 0.000 2.516 152 S HA 0.128 4.597 4.470 -0.002 0.000 0.282 152 S C -0.094 174.480 174.600 -0.043 0.000 1.286 152 S CA -0.445 57.730 58.200 -0.041 0.000 1.066 152 S CB 0.429 63.605 63.200 -0.039 0.000 0.884 152 S HN 0.228 nan 8.310 nan 0.000 0.491 153 V N 3.209 123.091 119.914 -0.054 0.000 2.769 153 V HA 0.509 4.628 4.120 -0.002 0.000 0.312 153 V C 0.351 176.406 176.094 -0.065 0.000 1.061 153 V CA -0.678 61.592 62.300 -0.051 0.000 0.931 153 V CB 2.423 34.217 31.823 -0.049 0.000 1.010 153 V HN 0.785 nan 8.190 nan 0.000 0.433 154 T N 3.023 117.547 114.554 -0.049 0.000 2.823 154 T HA 0.725 5.074 4.350 -0.002 0.000 0.279 154 T C -0.919 173.759 174.700 -0.036 0.000 0.998 154 T CA -0.249 61.819 62.100 -0.052 0.000 0.994 154 T CB 1.335 70.180 68.868 -0.038 0.000 0.960 154 T HN 0.428 nan 8.240 nan 0.000 0.448 155 V N 4.182 124.069 119.914 -0.044 0.000 2.760 155 V HA 0.505 4.624 4.120 -0.002 0.000 0.309 155 V C -0.323 175.776 176.094 0.007 0.000 1.077 155 V CA -1.112 61.189 62.300 0.001 0.000 0.910 155 V CB 2.068 33.915 31.823 0.040 0.000 1.008 155 V HN 0.960 nan 8.190 nan 0.000 0.424 156 E N 2.819 123.036 120.200 0.028 0.000 2.212 156 E HA 0.869 5.218 4.350 -0.002 0.000 0.270 156 E C -0.625 176.004 176.600 0.049 0.000 0.956 156 E CA -0.582 55.832 56.400 0.024 0.000 0.825 156 E CB 2.289 31.995 29.700 0.010 0.000 1.167 156 E HN 0.762 nan 8.360 nan 0.000 0.400 157 S N 1.094 116.820 115.700 0.042 0.000 2.615 157 S HA 0.226 4.695 4.470 -0.002 0.000 0.269 157 S C -0.253 174.357 174.600 0.017 0.000 1.161 157 S CA -0.798 57.439 58.200 0.063 0.000 0.817 157 S CB 1.393 64.662 63.200 0.115 0.000 1.131 157 S HN 0.551 nan 8.310 nan 0.000 0.467 158 D N 0.014 120.429 120.400 0.026 0.000 2.123 158 D HA 0.218 4.857 4.640 -0.002 0.000 0.200 158 D C -0.184 175.902 176.300 -0.356 0.000 0.976 158 D CA 1.515 55.447 54.000 -0.115 0.000 0.831 158 D CB -0.076 40.739 40.800 0.024 0.000 0.974 158 D HN 0.450 nan 8.370 nan 0.000 0.469 159 F N -0.813 119.187 119.950 0.084 0.000 2.603 159 F HA 0.432 4.958 4.527 -0.001 0.000 0.317 159 F C -0.225 175.652 175.800 0.128 0.000 1.066 159 F CA -1.134 56.938 58.000 0.118 0.000 0.941 159 F CB 2.383 41.448 39.000 0.108 0.000 1.291 159 F HN -0.410 nan 8.300 nan 0.000 0.472 160 V N 3.580 123.728 119.914 0.390 0.000 2.656 160 V HA 0.619 4.738 4.120 -0.002 0.000 0.307 160 V C -1.090 175.204 176.094 0.333 0.000 1.051 160 V CA -0.646 61.830 62.300 0.292 0.000 0.893 160 V CB 1.958 33.904 31.823 0.205 0.000 0.999 160 V HN 0.618 nan 8.190 nan 0.000 0.426 161 I N 5.123 125.838 120.570 0.242 0.000 2.362 161 I HA 0.381 4.551 4.170 -0.002 0.000 0.289 161 I C -0.723 175.514 176.117 0.200 0.000 0.994 161 I CA -0.457 60.983 61.300 0.233 0.000 1.158 161 I CB 1.685 39.764 38.000 0.131 0.000 1.315 161 I HN 0.581 nan 8.210 nan 0.000 0.451 162 D N 6.436 126.968 120.400 0.221 0.000 2.365 162 D HA 0.355 4.994 4.640 -0.002 0.000 0.237 162 D C 0.116 176.520 176.300 0.173 0.000 1.190 162 D CA -0.030 54.067 54.000 0.162 0.000 0.867 162 D CB 1.371 42.244 40.800 0.122 0.000 1.050 162 D HN 0.615 nan 8.370 nan 0.000 0.491 163 A N 3.009 125.917 122.820 0.147 0.000 2.676 163 A HA 0.437 4.756 4.320 -0.002 0.000 0.297 163 A C 1.323 178.988 177.584 0.136 0.000 1.132 163 A CA -0.160 51.965 52.037 0.147 0.000 0.972 163 A CB 0.200 19.274 19.000 0.123 0.000 1.197 163 A HN 0.511 nan 8.150 nan 0.000 0.524 164 G N -0.258 108.617 108.800 0.125 0.000 3.124 164 G HA2 0.450 4.409 3.960 -0.002 0.000 0.212 164 G HA3 0.450 4.409 3.960 -0.002 0.000 0.212 164 G C 0.977 175.949 174.900 0.120 0.000 1.181 164 G CA 0.649 45.816 45.100 0.112 0.000 0.803 164 G HN 1.621 nan 8.290 nan 0.000 0.529 165 G N -0.253 108.634 108.800 0.145 0.000 2.750 165 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.228 165 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.228 165 G C 1.097 176.096 174.900 0.164 0.000 1.367 165 G CA 0.051 45.251 45.100 0.166 0.000 0.871 165 G HN 0.442 nan 8.290 nan 0.000 0.560 166 S N -0.020 115.792 115.700 0.186 0.000 2.402 166 S HA -0.068 4.401 4.470 -0.002 0.000 0.233 166 S C 2.295 176.923 174.600 0.046 0.000 1.030 166 S CA 2.268 60.565 58.200 0.162 0.000 1.003 166 S CB -0.388 62.895 63.200 0.137 0.000 0.813 166 S HN 1.797 nan 8.310 nan 0.000 0.477 167 G N 0.904 109.733 108.800 0.049 0.000 3.262 167 G HA2 0.417 4.376 3.960 -0.002 0.000 0.228 167 G HA3 0.417 4.376 3.960 -0.002 0.000 0.228 167 G C 0.456 175.365 174.900 0.015 0.000 1.197 167 G CA -0.042 45.068 45.100 0.016 0.000 0.819 167 G HN 0.530 nan 8.290 nan 0.000 0.531 168 G N 0.912 109.730 108.800 0.030 0.000 2.432 168 G HA2 0.343 4.302 3.960 -0.002 0.000 0.239 168 G HA3 0.343 4.302 3.960 -0.002 0.000 0.239 168 G C -0.637 174.251 174.900 -0.019 0.000 1.291 168 G CA -0.600 44.515 45.100 0.026 0.000 0.863 168 G HN 0.074 nan 8.290 nan 0.000 0.560 169 P HA -0.010 nan 4.420 nan 0.000 0.227 169 P C 1.838 179.077 177.300 -0.101 0.000 1.161 169 P CA 0.496 63.559 63.100 -0.061 0.000 0.788 169 P CB 0.390 32.056 31.700 -0.056 0.000 0.822 170 I N 0.908 121.409 120.570 -0.116 0.000 2.233 170 I HA -0.188 3.982 4.170 -0.002 0.000 0.243 170 I C 2.588 178.578 176.117 -0.212 0.000 1.093 170 I CA 1.938 63.111 61.300 -0.211 0.000 1.380 170 I CB -1.015 36.809 38.000 -0.294 0.000 1.067 170 I HN 0.045 nan 8.210 nan 0.000 0.413 171 S N 0.789 116.397 115.700 -0.154 0.000 2.399 171 S HA -0.177 4.293 4.470 -0.002 0.000 0.231 171 S C 2.168 176.672 174.600 -0.160 0.000 1.022 171 S CA 0.719 58.821 58.200 -0.163 0.000 0.983 171 S CB -0.337 62.762 63.200 -0.168 0.000 0.803 171 S HN 0.315 nan 8.310 nan 0.000 0.480 172 R N 2.154 122.571 120.500 -0.139 0.000 2.055 172 R HA 0.077 4.416 4.340 -0.002 0.000 0.226 172 R C 2.378 178.612 176.300 -0.110 0.000 1.135 172 R CA 1.650 57.679 56.100 -0.117 0.000 0.959 172 R CB -0.855 29.387 30.300 -0.097 0.000 0.854 172 R HN 0.611 nan 8.270 nan 0.000 0.431 173 K N 0.634 120.962 120.400 -0.120 0.000 2.034 173 K HA -0.163 4.157 4.320 -0.002 0.000 0.214 173 K C 2.017 178.542 176.600 -0.124 0.000 1.051 173 K CA 1.740 57.955 56.287 -0.121 0.000 0.931 173 K CB -0.278 32.136 32.500 -0.143 0.000 0.715 173 K HN 0.214 nan 8.250 nan 0.000 0.446 174 L N -0.190 120.941 121.223 -0.153 0.000 2.395 174 L HA 0.057 4.396 4.340 -0.002 0.000 0.218 174 L C 1.177 177.986 176.870 -0.102 0.000 1.130 174 L CA 0.548 55.307 54.840 -0.135 0.000 0.826 174 L CB -0.289 41.669 42.059 -0.169 0.000 0.941 174 L HN 0.626 nan 8.230 nan 0.000 0.451 175 G N 0.731 109.469 108.800 -0.103 0.000 2.273 175 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.280 175 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.280 175 G C 0.678 175.525 174.900 -0.089 0.000 1.047 175 G CA 0.483 45.532 45.100 -0.084 0.000 0.869 175 G HN 0.362 nan 8.290 nan 0.000 0.502 176 V N -2.897 116.947 119.914 -0.117 0.000 3.578 176 V HA 0.452 4.571 4.120 -0.002 0.000 0.290 176 V C 1.220 177.208 176.094 -0.176 0.000 1.376 176 V CA 0.674 62.899 62.300 -0.125 0.000 1.083 176 V CB -0.017 31.735 31.823 -0.118 0.000 0.911 176 V HN 0.496 nan 8.190 nan 0.000 0.433 177 R N 2.039 122.415 120.500 -0.207 0.000 2.449 177 R HA 0.238 4.577 4.340 -0.002 0.000 0.296 177 R C -0.393 175.768 176.300 -0.232 0.000 1.047 177 R CA 0.276 56.191 56.100 -0.308 0.000 1.018 177 R CB 0.298 30.306 30.300 -0.486 0.000 0.962 177 R HN 0.637 nan 8.270 nan 0.000 0.428 178 Q N 4.427 124.093 119.800 -0.222 0.000 2.508 178 Q HA 0.162 4.501 4.340 -0.002 0.000 0.247 178 Q C -1.285 174.706 176.000 -0.015 0.000 1.047 178 Q CA -0.543 55.213 55.803 -0.079 0.000 0.783 178 Q CB 1.122 29.820 28.738 -0.065 0.000 1.172 178 Q HN 0.520 nan 8.270 nan 0.000 0.515 179 Y N 1.067 121.451 120.300 0.141 0.000 2.702 179 Y HA -0.088 4.461 4.550 -0.002 0.000 0.336 179 Y C 0.809 176.840 175.900 0.218 0.000 1.235 179 Y CA 0.230 58.497 58.100 0.278 0.000 1.492 179 Y CB 0.375 39.031 38.460 0.327 0.000 1.308 179 Y HN 0.524 nan 8.280 nan 0.000 0.589 180 D N 1.782 122.445 120.400 0.438 0.000 2.424 180 D HA -0.029 4.611 4.640 -0.002 0.000 0.244 180 D C 1.094 177.461 176.300 0.112 0.000 1.134 180 D CA 0.155 54.333 54.000 0.296 0.000 0.881 180 D CB 0.734 41.780 40.800 0.411 0.000 1.191 180 D HN 0.690 nan 8.370 nan 0.000 0.445 181 E N 1.925 122.058 120.200 -0.112 0.000 2.118 181 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 181 E C 0.586 176.800 176.600 -0.644 0.000 0.992 181 E CA 1.341 57.428 56.400 -0.522 0.000 0.804 181 E CB 0.100 29.226 29.700 -0.956 0.000 0.741 181 E HN 0.594 nan 8.360 nan 0.000 0.458 182 F N -2.293 117.723 119.950 0.110 0.000 2.778 182 F HA 0.184 4.710 4.527 -0.001 0.000 0.314 182 F C 0.073 175.795 175.800 -0.130 0.000 1.073 182 F CA -0.375 57.606 58.000 -0.031 0.000 1.218 182 F CB 0.235 39.219 39.000 -0.027 0.000 1.037 182 F HN -0.121 nan 8.300 nan 0.000 0.594 183 Y N 2.569 122.895 120.300 0.043 0.000 2.667 183 Y HA 0.349 4.898 4.550 -0.002 0.000 0.340 183 Y C 0.222 176.108 175.900 -0.023 0.000 1.303 183 Y CA -0.523 57.580 58.100 0.005 0.000 1.769 183 Y CB -0.436 38.097 38.460 0.122 0.000 1.804 183 Y HN -0.181 nan 8.280 nan 0.000 0.451 184 R N 1.838 122.213 120.500 -0.210 0.000 2.664 184 R HA 0.239 4.578 4.340 -0.002 0.000 0.281 184 R C -0.601 175.566 176.300 -0.222 0.000 1.383 184 R CA -0.509 55.211 56.100 -0.634 0.000 1.563 184 R CB 0.213 29.653 30.300 -1.433 0.000 1.131 184 R HN 0.358 nan 8.270 nan 0.000 0.599 185 N N 1.677 120.505 118.700 0.213 0.000 2.530 185 N HA 0.210 4.949 4.740 -0.002 0.000 0.277 185 N C -0.982 174.870 175.510 0.570 0.000 1.168 185 N CA 0.117 53.393 53.050 0.377 0.000 0.979 185 N CB 0.940 39.694 38.487 0.445 0.000 1.141 185 N HN 0.232 nan 8.380 nan 0.000 0.459 186 F N 0.780 120.907 119.950 0.295 0.000 2.557 186 F HA 0.658 5.184 4.527 -0.002 0.000 0.316 186 F C -1.242 174.716 175.800 0.262 0.000 1.141 186 F CA -1.215 56.955 58.000 0.283 0.000 0.922 186 F CB 0.952 40.086 39.000 0.223 0.000 1.194 186 F HN 0.482 nan 8.300 nan 0.000 0.443 187 A N 4.649 127.445 122.820 -0.041 0.000 2.355 187 A HA 0.897 5.216 4.320 -0.002 0.000 0.324 187 A C -1.820 175.817 177.584 0.088 0.000 1.117 187 A CA -0.720 51.362 52.037 0.075 0.000 0.785 187 A CB 1.750 20.966 19.000 0.360 0.000 1.254 187 A HN 0.769 nan 8.150 nan 0.000 0.453 188 V N 1.639 121.665 119.914 0.187 0.000 2.610 188 V HA 0.623 4.742 4.120 -0.002 0.000 0.298 188 V C -1.048 175.163 176.094 0.195 0.000 1.067 188 V CA -0.224 62.142 62.300 0.111 0.000 0.894 188 V CB 0.805 32.675 31.823 0.079 0.000 1.015 188 V HN 1.188 nan 8.190 nan 0.000 0.432 189 W N 3.519 124.659 121.300 -0.268 0.000 3.075 189 W HA 0.907 5.566 4.660 -0.002 0.000 0.334 189 W C -0.770 175.403 176.519 -0.577 0.000 1.243 189 W CA -0.693 56.416 57.345 -0.394 0.000 1.170 189 W CB 1.530 30.854 29.460 -0.227 0.000 1.452 189 W HN 0.569 nan 8.180 nan 0.000 0.572 190 S N -0.154 115.321 115.700 -0.375 0.000 2.757 190 S HA 0.686 5.155 4.470 -0.002 0.000 0.285 190 S C -2.156 172.233 174.600 -0.352 0.000 1.196 190 S CA -0.761 57.181 58.200 -0.430 0.000 0.856 190 S CB 0.508 63.285 63.200 -0.705 0.000 1.212 190 S HN 0.536 nan 8.310 nan 0.000 0.516 191 Y N 0.106 120.337 120.300 -0.115 0.000 2.524 191 Y HA 0.734 5.283 4.550 -0.002 0.000 0.344 191 Y C -0.772 174.990 175.900 -0.230 0.000 1.012 191 Y CA -0.657 57.464 58.100 0.035 0.000 1.068 191 Y CB 1.491 40.011 38.460 0.102 0.000 1.249 191 Y HN 0.517 nan 8.280 nan 0.000 0.468 192 F N 0.678 120.802 119.950 0.290 0.000 2.576 192 F HA 0.440 4.967 4.527 -0.001 0.000 0.313 192 F C -0.380 175.547 175.800 0.211 0.000 1.078 192 F CA -1.284 56.833 58.000 0.195 0.000 0.921 192 F CB 2.032 41.106 39.000 0.122 0.000 1.232 192 F HN 0.218 nan 8.300 nan 0.000 0.459 193 K N 3.171 123.765 120.400 0.323 0.000 2.284 193 K HA 0.653 4.972 4.320 -0.002 0.000 0.287 193 K C -1.742 174.991 176.600 0.223 0.000 1.081 193 K CA -0.263 56.167 56.287 0.239 0.000 0.910 193 K CB 0.520 33.113 32.500 0.155 0.000 1.088 193 K HN 0.608 nan 8.250 nan 0.000 0.478 194 L N 3.098 124.462 121.223 0.236 0.000 2.643 194 L HA 0.387 4.726 4.340 -0.002 0.000 0.257 194 L C -1.891 175.118 176.870 0.232 0.000 0.922 194 L CA -0.529 54.402 54.840 0.151 0.000 0.909 194 L CB 1.766 43.840 42.059 0.025 0.000 1.424 194 L HN 0.581 nan 8.230 nan 0.000 0.422 195 K N 2.637 123.123 120.400 0.143 0.000 2.156 195 K HA 0.372 4.691 4.320 -0.002 0.000 0.271 195 K C -0.540 176.179 176.600 0.199 0.000 0.995 195 K CA -0.417 55.980 56.287 0.183 0.000 0.890 195 K CB 0.951 33.511 32.500 0.100 0.000 1.073 195 K HN 0.679 nan 8.250 nan 0.000 0.454 196 D N 5.149 125.756 120.400 0.345 0.000 2.581 196 D HA -0.065 4.574 4.640 -0.002 0.000 0.238 196 D C -1.484 174.874 176.300 0.096 0.000 1.145 196 D CA -1.019 53.189 54.000 0.345 0.000 0.866 196 D CB 1.023 42.031 40.800 0.348 0.000 1.151 196 D HN 0.391 nan 8.370 nan 0.000 0.500 197 P HA 0.067 nan 4.420 nan 0.000 0.249 197 P C -0.460 176.522 177.300 -0.530 0.000 1.229 197 P CA 0.069 62.940 63.100 -0.381 0.000 0.788 197 P CB 0.010 31.307 31.700 -0.672 0.000 1.072 198 F N 0.231 120.260 119.950 0.132 0.000 2.495 198 F HA 0.325 4.851 4.527 -0.002 0.000 0.327 198 F C 1.533 177.404 175.800 0.118 0.000 1.103 198 F CA -0.786 57.293 58.000 0.132 0.000 0.949 198 F CB 1.700 40.803 39.000 0.173 0.000 1.142 198 F HN -0.261 nan 8.300 nan 0.000 0.457 199 E N 1.212 121.586 120.200 0.289 0.000 2.340 199 E HA 0.173 4.522 4.350 -0.002 0.000 0.198 199 E C 1.312 178.012 176.600 0.166 0.000 0.961 199 E CA 0.211 56.721 56.400 0.184 0.000 0.905 199 E CB 0.456 30.236 29.700 0.133 0.000 0.884 199 E HN 0.789 nan 8.360 nan 0.000 0.491 200 G N 1.545 110.460 108.800 0.192 0.000 2.624 200 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.217 200 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.217 200 G C 0.441 175.418 174.900 0.129 0.000 1.506 200 G CA -0.148 45.032 45.100 0.133 0.000 1.072 200 G HN -0.113 nan 8.290 nan 0.000 0.568 201 D N -0.357 120.112 120.400 0.114 0.000 2.265 201 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 201 D C 2.453 178.854 176.300 0.169 0.000 0.977 201 D CA 0.420 54.497 54.000 0.129 0.000 0.871 201 D CB -0.022 40.832 40.800 0.090 0.000 0.925 201 D HN 0.168 nan 8.370 nan 0.000 0.485 202 L N 0.090 121.418 121.223 0.176 0.000 2.456 202 L HA -0.072 4.267 4.340 -0.002 0.000 0.224 202 L C 1.347 178.292 176.870 0.124 0.000 1.148 202 L CA 0.378 55.254 54.840 0.059 0.000 0.825 202 L CB -0.177 41.805 42.059 -0.128 0.000 0.937 202 L HN -0.155 nan 8.230 nan 0.000 0.450 203 K N 1.013 121.518 120.400 0.174 0.000 2.412 203 K HA 0.085 4.405 4.320 -0.002 0.000 0.281 203 K C 0.968 177.638 176.600 0.116 0.000 1.027 203 K CA 0.917 57.319 56.287 0.192 0.000 0.989 203 K CB 0.616 33.216 32.500 0.166 0.000 0.935 203 K HN 0.246 nan 8.250 nan 0.000 0.475 204 G N 2.699 111.576 108.800 0.128 0.000 2.179 204 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 204 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 204 G C 0.408 175.303 174.900 -0.008 0.000 0.977 204 G CA 0.789 45.926 45.100 0.061 0.000 0.641 204 G HN 0.749 nan 8.290 nan 0.000 0.533 205 T N 0.913 115.415 114.554 -0.085 0.000 2.918 205 T HA 0.499 4.848 4.350 -0.002 0.000 0.302 205 T C 0.762 175.256 174.700 -0.343 0.000 1.045 205 T CA 0.928 62.862 62.100 -0.277 0.000 1.114 205 T CB 0.475 69.067 68.868 -0.460 0.000 0.965 205 T HN 0.215 nan 8.240 nan 0.000 0.540 206 T N 5.090 119.456 114.554 -0.314 0.000 2.749 206 T HA 0.315 4.664 4.350 -0.002 0.000 0.295 206 T C -0.898 173.557 174.700 -0.408 0.000 0.936 206 T CA 0.099 62.064 62.100 -0.226 0.000 1.060 206 T CB -0.195 68.595 68.868 -0.130 0.000 0.904 206 T HN 0.451 nan 8.240 nan 0.000 0.500 207 Y N 1.742 122.018 120.300 -0.040 0.000 2.326 207 Y HA 0.419 4.968 4.550 -0.002 0.000 0.337 207 Y C 0.834 176.693 175.900 -0.068 0.000 1.023 207 Y CA -0.620 57.416 58.100 -0.107 0.000 1.143 207 Y CB 1.214 39.688 38.460 0.024 0.000 1.183 207 Y HN 0.506 nan 8.280 nan 0.000 0.485 208 S N 5.003 120.641 115.700 -0.104 0.000 2.519 208 S HA 0.704 5.173 4.470 -0.002 0.000 0.309 208 S C -0.783 174.024 174.600 0.345 0.000 1.100 208 S CA -0.699 57.568 58.200 0.111 0.000 1.059 208 S CB 0.761 63.796 63.200 -0.275 0.000 1.008 208 S HN 0.469 nan 8.310 nan 0.000 0.478 209 I N 2.792 123.667 120.570 0.508 0.000 2.500 209 I HA 0.260 4.429 4.170 -0.002 0.000 0.286 209 I C 0.271 176.672 176.117 0.472 0.000 1.063 209 I CA -0.671 60.874 61.300 0.407 0.000 1.062 209 I CB 2.237 40.379 38.000 0.236 0.000 1.223 209 I HN 0.609 nan 8.210 nan 0.000 0.435 210 T N 3.374 118.130 114.554 0.335 0.000 2.913 210 T HA 0.640 4.989 4.350 -0.002 0.000 0.297 210 T C -0.413 174.490 174.700 0.339 0.000 1.029 210 T CA -0.183 62.081 62.100 0.272 0.000 1.104 210 T CB 1.024 69.801 68.868 -0.152 0.000 0.964 210 T HN 0.489 nan 8.240 nan 0.000 0.532 211 F N -0.536 119.498 119.950 0.140 0.000 2.894 211 F HA 0.601 5.127 4.527 -0.002 0.000 0.332 211 F C 1.427 177.330 175.800 0.172 0.000 1.192 211 F CA -1.338 56.702 58.000 0.066 0.000 0.980 211 F CB 1.058 40.057 39.000 -0.002 0.000 1.448 211 F HN 0.615 nan 8.300 nan 0.000 0.514 212 E N 0.033 120.240 120.200 0.011 0.000 2.097 212 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 212 E C 0.470 176.990 176.600 -0.133 0.000 1.000 212 E CA 2.274 58.667 56.400 -0.010 0.000 0.804 212 E CB -0.218 29.523 29.700 0.068 0.000 0.740 212 E HN 0.649 nan 8.360 nan 0.000 0.454 213 D N -0.718 119.224 120.400 -0.763 0.000 2.424 213 D HA 0.228 4.867 4.640 -0.002 0.000 0.220 213 D C 0.467 175.974 176.300 -1.321 0.000 1.150 213 D CA 0.753 54.344 54.000 -0.682 0.000 0.831 213 D CB 1.160 41.797 40.800 -0.272 0.000 0.981 213 D HN 0.345 nan 8.370 nan 0.000 0.500 214 G N 0.499 108.259 108.800 -1.734 0.000 2.295 214 G HA2 0.018 3.978 3.960 -0.002 0.000 0.155 214 G HA3 0.018 3.978 3.960 -0.002 0.000 0.155 214 G C -1.656 172.821 174.900 -0.705 0.000 1.307 214 G CA -0.439 43.372 45.100 -2.147 0.000 1.140 214 G HN 0.077 nan 8.290 nan 0.000 0.470 215 W N -0.379 120.772 121.300 -0.248 0.000 3.031 215 W HA 0.778 5.437 4.660 -0.001 0.000 0.337 215 W C -1.196 175.546 176.519 0.372 0.000 1.187 215 W CA -1.271 56.234 57.345 0.267 0.000 1.166 215 W CB 1.160 30.861 29.460 0.402 0.000 1.437 215 W HN 0.614 nan 8.180 nan 0.000 0.551 216 V N 2.177 122.441 119.914 0.583 0.000 2.459 216 V HA 0.300 4.420 4.120 -0.002 0.000 0.295 216 V C -0.663 175.730 176.094 0.498 0.000 1.029 216 V CA -0.298 62.165 62.300 0.272 0.000 0.874 216 V CB 1.133 32.972 31.823 0.027 0.000 0.985 216 V HN 0.568 nan 8.190 nan 0.000 0.438 217 W N 5.344 126.834 121.300 0.316 0.000 2.438 217 W HA 0.836 5.495 4.660 -0.002 0.000 0.324 217 W C -0.931 175.730 176.519 0.236 0.000 1.119 217 W CA -1.355 56.182 57.345 0.320 0.000 1.221 217 W CB 0.962 30.617 29.460 0.325 0.000 1.253 217 W HN 0.409 nan 8.180 nan 0.000 0.555 218 M N 6.168 126.104 119.600 0.560 0.000 2.106 218 M HA 0.311 4.790 4.480 -0.002 0.000 0.288 218 M C -1.363 175.319 176.300 0.637 0.000 0.941 218 M CA -0.692 54.931 55.300 0.539 0.000 0.934 218 M CB 1.402 34.230 32.600 0.380 0.000 1.551 218 M HN 0.262 nan 8.290 nan 0.000 0.437 219 I N 5.377 126.304 120.570 0.594 0.000 2.389 219 I HA 0.446 4.615 4.170 -0.002 0.000 0.288 219 I C -2.342 173.747 176.117 -0.046 0.000 0.999 219 I CA -2.845 58.623 61.300 0.279 0.000 1.129 219 I CB 1.555 39.681 38.000 0.211 0.000 1.288 219 I HN 0.332 nan 8.210 nan 0.000 0.444 220 P HA 0.294 nan 4.420 nan 0.000 0.280 220 P C 0.800 177.970 177.300 -0.216 0.000 1.300 220 P CA -0.151 62.499 63.100 -0.750 0.000 0.785 220 P CB 0.448 31.739 31.700 -0.681 0.000 0.874 221 I N -0.079 120.445 120.570 -0.076 0.000 3.956 221 I HA 0.356 4.525 4.170 -0.002 0.000 0.333 221 I C 0.422 176.571 176.117 0.053 0.000 1.302 221 I CA 0.257 61.576 61.300 0.033 0.000 1.122 221 I CB 0.004 38.078 38.000 0.123 0.000 1.013 221 I HN 0.060 nan 8.210 nan 0.000 0.405 222 K N 0.351 120.768 120.400 0.028 0.000 2.367 222 K HA 0.198 4.517 4.320 -0.002 0.000 0.272 222 K C -0.113 176.515 176.600 0.046 0.000 1.046 222 K CA -0.507 55.813 56.287 0.056 0.000 0.895 222 K CB 1.661 34.210 32.500 0.080 0.000 1.512 222 K HN -0.198 nan 8.250 nan 0.000 0.433 223 D N 0.898 121.340 120.400 0.070 0.000 2.116 223 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 223 D C 0.570 176.943 176.300 0.121 0.000 0.998 223 D CA 2.038 56.089 54.000 0.084 0.000 0.836 223 D CB 0.201 41.046 40.800 0.076 0.000 0.951 223 D HN 0.590 nan 8.370 nan 0.000 0.449 224 D N -0.854 119.626 120.400 0.133 0.000 2.623 224 D HA 0.063 4.702 4.640 -0.002 0.000 0.252 224 D C -0.149 176.297 176.300 0.243 0.000 1.294 224 D CA -0.319 53.792 54.000 0.185 0.000 0.824 224 D CB -0.461 40.422 40.800 0.139 0.000 1.070 224 D HN 0.237 nan 8.370 nan 0.000 0.487 225 L N 1.180 122.537 121.223 0.223 0.000 2.376 225 L HA 0.424 4.763 4.340 -0.002 0.000 0.275 225 L C -1.653 175.382 176.870 0.275 0.000 0.987 225 L CA -0.865 54.137 54.840 0.270 0.000 0.828 225 L CB 1.830 44.005 42.059 0.193 0.000 1.249 225 L HN -0.095 nan 8.230 nan 0.000 0.409 226 Y N 1.941 122.439 120.300 0.329 0.000 2.364 226 Y HA 0.240 4.789 4.550 -0.002 0.000 0.340 226 Y C 0.465 176.609 175.900 0.406 0.000 0.975 226 Y CA -0.136 58.168 58.100 0.339 0.000 1.089 226 Y CB 2.319 40.940 38.460 0.269 0.000 1.192 226 Y HN 0.454 nan 8.280 nan 0.000 0.454 227 S N 3.051 119.043 115.700 0.486 0.000 2.499 227 S HA 0.583 5.052 4.470 -0.002 0.000 0.275 227 S C -1.045 173.754 174.600 0.331 0.000 1.257 227 S CA -0.437 57.925 58.200 0.269 0.000 1.050 227 S CB -0.044 63.427 63.200 0.451 0.000 0.937 227 S HN 0.430 nan 8.310 nan 0.000 0.490 228 V N 5.028 124.978 119.914 0.060 0.000 2.409 228 V HA 0.711 4.831 4.120 -0.002 0.000 0.290 228 V C 0.622 176.381 176.094 -0.558 0.000 1.017 228 V CA -0.459 61.753 62.300 -0.147 0.000 0.841 228 V CB 1.301 33.240 31.823 0.193 0.000 1.003 228 V HN 0.974 nan 8.190 nan 0.000 0.426 229 G N 4.312 112.138 108.800 -1.623 0.000 2.524 229 G HA2 0.772 4.731 3.960 -0.002 0.000 0.310 229 G HA3 0.772 4.731 3.960 -0.002 0.000 0.310 229 G C -1.249 173.085 174.900 -0.943 0.000 1.279 229 G CA -0.764 43.148 45.100 -1.979 0.000 0.974 229 G HN 0.578 nan 8.290 nan 0.000 0.484 230 L N 1.121 122.098 121.223 -0.410 0.000 2.295 230 L HA 0.555 4.894 4.340 -0.002 0.000 0.285 230 L C -0.415 176.365 176.870 -0.151 0.000 1.035 230 L CA -1.110 53.623 54.840 -0.179 0.000 0.806 230 L CB 1.957 44.003 42.059 -0.022 0.000 1.214 230 L HN 0.117 nan 8.230 nan 0.000 0.426 231 V N 4.249 123.974 119.914 -0.316 0.000 2.357 231 V HA 0.527 4.646 4.120 -0.002 0.000 0.284 231 V C 0.144 176.022 176.094 -0.360 0.000 1.018 231 V CA -0.506 61.562 62.300 -0.385 0.000 0.841 231 V CB 1.691 32.945 31.823 -0.950 0.000 0.991 231 V HN 0.602 nan 8.190 nan 0.000 0.437 232 V N 1.335 121.214 119.914 -0.058 0.000 3.156 232 V HA 0.742 4.861 4.120 -0.002 0.000 0.311 232 V C -0.594 175.700 176.094 0.334 0.000 1.208 232 V CA -0.980 61.323 62.300 0.006 0.000 1.063 232 V CB 2.122 34.054 31.823 0.182 0.000 1.098 232 V HN 0.665 nan 8.190 nan 0.000 0.452 233 D N 0.080 120.701 120.400 0.368 0.000 2.312 233 D HA 0.319 4.958 4.640 -0.002 0.000 0.248 233 D C 1.398 177.827 176.300 0.216 0.000 1.086 233 D CA -0.428 53.715 54.000 0.239 0.000 0.948 233 D CB 1.290 42.147 40.800 0.096 0.000 1.162 233 D HN 0.732 nan 8.370 nan 0.000 0.446 234 R N 1.511 122.060 120.500 0.081 0.000 2.237 234 R HA -0.101 4.238 4.340 -0.002 0.000 0.219 234 R C 1.275 177.528 176.300 -0.079 0.000 1.080 234 R CA 1.432 57.550 56.100 0.031 0.000 0.995 234 R CB -1.491 28.825 30.300 0.027 0.000 0.875 234 R HN 0.410 nan 8.270 nan 0.000 0.462 235 S N 0.655 116.333 115.700 -0.036 0.000 2.500 235 S HA -0.014 4.455 4.470 -0.002 0.000 0.239 235 S C 1.278 175.866 174.600 -0.019 0.000 0.989 235 S CA 0.500 58.678 58.200 -0.037 0.000 0.951 235 S CB -0.030 63.160 63.200 -0.018 0.000 0.759 235 S HN 0.214 nan 8.310 nan 0.000 0.523 236 K N 1.384 121.800 120.400 0.027 0.000 2.444 236 K HA 0.294 4.613 4.320 -0.002 0.000 0.193 236 K C 1.831 178.345 176.600 -0.143 0.000 1.024 236 K CA 0.343 56.651 56.287 0.035 0.000 1.077 236 K CB -0.309 32.309 32.500 0.198 0.000 0.833 236 K HN 0.420 nan 8.250 nan 0.000 0.517 237 S N 1.612 117.103 115.700 -0.348 0.000 2.359 237 S HA -0.183 4.286 4.470 -0.002 0.000 0.224 237 S C 2.127 176.573 174.600 -0.257 0.000 1.035 237 S CA 1.439 59.300 58.200 -0.565 0.000 1.018 237 S CB -0.164 62.687 63.200 -0.583 0.000 0.876 237 S HN 0.468 nan 8.310 nan 0.000 0.448 238 A N 1.838 124.560 122.820 -0.162 0.000 1.908 238 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 238 A C 2.050 179.600 177.584 -0.058 0.000 1.181 238 A CA 1.584 53.568 52.037 -0.089 0.000 0.627 238 A CB -0.566 18.401 19.000 -0.054 0.000 0.818 238 A HN 0.613 nan 8.150 nan 0.000 0.445 239 E N -0.208 119.961 120.200 -0.052 0.000 2.031 239 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 239 E C 2.031 178.620 176.600 -0.019 0.000 0.994 239 E CA 1.377 57.783 56.400 0.010 0.000 0.800 239 E CB -0.511 29.254 29.700 0.110 0.000 0.752 239 E HN 0.390 nan 8.360 nan 0.000 0.447 240 V N 1.816 121.629 119.914 -0.167 0.000 2.332 240 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 240 V C 2.483 178.569 176.094 -0.013 0.000 1.055 240 V CA 1.636 63.878 62.300 -0.097 0.000 1.038 240 V CB -0.583 31.189 31.823 -0.084 0.000 0.651 240 V HN 0.223 nan 8.190 nan 0.000 0.450 241 R N -0.352 120.127 120.500 -0.036 0.000 2.094 241 R HA -0.198 4.141 4.340 -0.002 0.000 0.239 241 R C 2.379 178.675 176.300 -0.006 0.000 1.137 241 R CA 2.027 58.112 56.100 -0.025 0.000 0.943 241 R CB -0.393 29.879 30.300 -0.047 0.000 0.850 241 R HN 0.614 nan 8.270 nan 0.000 0.433 242 E N 0.150 120.350 120.200 -0.001 0.000 2.046 242 E HA -0.190 4.159 4.350 -0.002 0.000 0.190 242 E C 1.827 178.445 176.600 0.030 0.000 0.982 242 E CA 1.220 57.627 56.400 0.013 0.000 0.800 242 E CB 0.113 29.823 29.700 0.017 0.000 0.756 242 E HN 0.438 nan 8.360 nan 0.000 0.449 243 Q N -0.314 119.519 119.800 0.054 0.000 2.282 243 Q HA 0.164 4.503 4.340 -0.002 0.000 0.206 243 Q C 0.234 176.281 176.000 0.078 0.000 0.878 243 Q CA 0.571 56.419 55.803 0.074 0.000 0.944 243 Q CB 0.836 29.641 28.738 0.111 0.000 1.100 243 Q HN 0.142 nan 8.270 nan 0.000 0.509 244 G N 0.315 109.154 108.800 0.065 0.000 2.767 244 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 244 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 244 G C 0.446 175.405 174.900 0.099 0.000 1.213 244 G CA -0.265 44.869 45.100 0.057 0.000 0.803 244 G HN 0.511 nan 8.290 nan 0.000 0.603 245 A N 0.788 123.648 122.820 0.066 0.000 1.978 245 A HA -0.026 4.293 4.320 -0.002 0.000 0.220 245 A C 2.055 179.718 177.584 0.132 0.000 1.170 245 A CA 2.409 54.499 52.037 0.089 0.000 0.636 245 A CB -0.298 18.687 19.000 -0.024 0.000 0.810 245 A HN 0.806 nan 8.150 nan 0.000 0.448 246 D N 0.046 120.488 120.400 0.070 0.000 2.097 246 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 246 D C 2.297 178.673 176.300 0.126 0.000 0.984 246 D CA 1.500 55.545 54.000 0.074 0.000 0.826 246 D CB -0.254 40.559 40.800 0.020 0.000 0.973 246 D HN 0.453 nan 8.370 nan 0.000 0.460 247 A N 0.896 123.782 122.820 0.110 0.000 1.898 247 A HA -0.154 4.166 4.320 -0.002 0.000 0.216 247 A C 2.046 179.699 177.584 0.115 0.000 1.181 247 A CA 0.817 52.910 52.037 0.092 0.000 0.620 247 A CB -1.005 18.044 19.000 0.081 0.000 0.819 247 A HN 0.212 nan 8.150 nan 0.000 0.442 248 F N -0.877 119.106 119.950 0.055 0.000 2.161 248 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 248 F C 2.101 177.936 175.800 0.057 0.000 1.089 248 F CA 2.013 60.049 58.000 0.061 0.000 1.282 248 F CB -0.390 38.662 39.000 0.087 0.000 1.010 248 F HN 0.398 nan 8.300 nan 0.000 0.485 249 Y N 0.544 120.859 120.300 0.025 0.000 2.133 249 Y HA -0.184 4.365 4.550 -0.001 0.000 0.287 249 Y C 2.602 178.408 175.900 -0.156 0.000 1.134 249 Y CA 1.988 60.046 58.100 -0.069 0.000 1.133 249 Y CB -0.891 37.554 38.460 -0.025 0.000 0.987 249 Y HN 0.030 nan 8.280 nan 0.000 0.502 250 S N -0.210 115.409 115.700 -0.135 0.000 2.355 250 S HA -0.202 4.267 4.470 -0.002 0.000 0.222 250 S C 2.187 176.627 174.600 -0.267 0.000 1.031 250 S CA 1.539 59.612 58.200 -0.212 0.000 0.993 250 S CB -0.790 62.382 63.200 -0.046 0.000 0.859 250 S HN 0.686 nan 8.310 nan 0.000 0.453 251 S N 1.426 116.988 115.700 -0.230 0.000 2.406 251 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 251 S C 1.828 176.225 174.600 -0.338 0.000 1.020 251 S CA 1.337 59.397 58.200 -0.233 0.000 0.965 251 S CB -0.972 62.132 63.200 -0.161 0.000 0.798 251 S HN 0.463 nan 8.310 nan 0.000 0.488 252 T N 2.845 117.094 114.554 -0.509 0.000 2.770 252 T HA 0.100 4.449 4.350 -0.002 0.000 0.263 252 T C 1.647 175.978 174.700 -0.614 0.000 1.039 252 T CA 1.162 62.921 62.100 -0.568 0.000 1.142 252 T CB -0.569 67.812 68.868 -0.811 0.000 0.868 252 T HN 0.263 nan 8.240 nan 0.000 0.435 253 L N 1.624 122.455 121.223 -0.652 0.000 2.191 253 L HA 0.132 4.471 4.340 -0.002 0.000 0.212 253 L C 2.457 179.010 176.870 -0.528 0.000 1.103 253 L CA 1.379 55.808 54.840 -0.685 0.000 0.769 253 L CB -0.951 40.655 42.059 -0.755 0.000 0.908 253 L HN 0.240 nan 8.230 nan 0.000 0.438 254 A N -1.186 121.390 122.820 -0.406 0.000 2.121 254 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 254 A C 2.184 179.613 177.584 -0.258 0.000 1.154 254 A CA 1.179 53.043 52.037 -0.288 0.000 0.679 254 A CB -0.472 18.399 19.000 -0.216 0.000 0.795 254 A HN 0.498 nan 8.150 nan 0.000 0.458 255 K N -1.357 118.860 120.400 -0.304 0.000 2.432 255 K HA 0.001 4.321 4.320 -0.002 0.000 0.196 255 K C 0.269 176.750 176.600 -0.199 0.000 1.038 255 K CA 0.332 56.501 56.287 -0.196 0.000 0.986 255 K CB -0.207 32.235 32.500 -0.097 0.000 0.782 255 K HN 0.408 nan 8.250 nan 0.000 0.485 256 C N 1.252 120.339 119.300 -0.355 0.000 2.184 256 C HA 0.498 4.957 4.460 -0.002 0.000 0.328 256 C C 1.662 176.538 174.990 -0.190 0.000 1.081 256 C CA -0.914 57.939 59.018 -0.276 0.000 1.533 256 C CB -0.914 26.549 27.740 -0.462 0.000 1.905 256 C HN 0.491 nan 8.230 nan 0.000 0.439 257 A N 4.763 127.517 122.820 -0.110 0.000 1.865 257 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 257 A C 2.201 179.722 177.584 -0.105 0.000 1.191 257 A CA 1.718 53.695 52.037 -0.100 0.000 0.623 257 A CB -0.368 18.597 19.000 -0.058 0.000 0.826 257 A HN 0.863 nan 8.150 nan 0.000 0.444 258 K N -0.188 120.167 120.400 -0.075 0.000 2.152 258 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 258 K C 2.187 178.702 176.600 -0.142 0.000 1.048 258 K CA 1.240 57.480 56.287 -0.080 0.000 0.933 258 K CB -0.339 32.140 32.500 -0.036 0.000 0.721 258 K HN 0.480 nan 8.250 nan 0.000 0.447 259 A N 0.919 123.640 122.820 -0.165 0.000 1.873 259 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 259 A C 2.090 179.505 177.584 -0.283 0.000 1.186 259 A CA 1.277 53.174 52.037 -0.234 0.000 0.616 259 A CB -0.306 18.544 19.000 -0.250 0.000 0.823 259 A HN 0.101 nan 8.150 nan 0.000 0.442 260 M N -0.167 119.275 119.600 -0.263 0.000 2.159 260 M HA -0.131 4.348 4.480 -0.002 0.000 0.263 260 M C 1.808 177.977 176.300 -0.218 0.000 1.063 260 M CA 1.640 56.785 55.300 -0.258 0.000 1.110 260 M CB -1.406 31.062 32.600 -0.220 0.000 1.374 260 M HN 0.495 nan 8.290 nan 0.000 0.411 261 D N 1.269 121.561 120.400 -0.178 0.000 2.177 261 D HA -0.198 4.441 4.640 -0.002 0.000 0.189 261 D C 1.838 178.023 176.300 -0.191 0.000 1.002 261 D CA 1.617 55.527 54.000 -0.151 0.000 0.845 261 D CB -0.279 40.452 40.800 -0.115 0.000 0.960 261 D HN 0.365 nan 8.370 nan 0.000 0.447 262 I N -0.269 120.158 120.570 -0.238 0.000 2.546 262 I HA -0.140 4.029 4.170 -0.002 0.000 0.255 262 I C 1.911 177.826 176.117 -0.337 0.000 1.163 262 I CA 0.746 61.868 61.300 -0.297 0.000 1.457 262 I CB -0.860 36.922 38.000 -0.364 0.000 1.092 262 I HN 0.008 nan 8.210 nan 0.000 0.434 263 L N 2.594 123.604 121.223 -0.355 0.000 1.993 263 L HA 0.242 4.581 4.340 -0.002 0.000 0.206 263 L C 1.583 178.284 176.870 -0.281 0.000 1.074 263 L CA 1.981 56.580 54.840 -0.402 0.000 0.746 263 L CB -1.625 40.118 42.059 -0.527 0.000 0.896 263 L HN 0.556 nan 8.230 nan 0.000 0.435 264 G N -0.807 107.855 108.800 -0.232 0.000 2.363 264 G HA2 0.018 3.977 3.960 -0.002 0.000 0.286 264 G HA3 0.018 3.977 3.960 -0.002 0.000 0.286 264 G C 1.083 175.914 174.900 -0.116 0.000 0.975 264 G CA 0.584 45.590 45.100 -0.158 0.000 1.309 264 G HN 1.228 nan 8.290 nan 0.000 0.491 265 G N -0.719 108.021 108.800 -0.100 0.000 2.220 265 G HA2 0.095 4.054 3.960 -0.002 0.000 0.269 265 G HA3 0.095 4.054 3.960 -0.002 0.000 0.269 265 G C 1.270 176.170 174.900 0.001 0.000 0.977 265 G CA 1.271 46.346 45.100 -0.043 0.000 0.634 265 G HN 2.508 nan 8.290 nan 0.000 0.539 266 A N -0.025 122.785 122.820 -0.016 0.000 2.615 266 A HA 0.387 4.706 4.320 -0.002 0.000 0.230 266 A C 0.628 178.344 177.584 0.220 0.000 1.062 266 A CA 1.192 53.273 52.037 0.074 0.000 0.758 266 A CB 0.177 19.194 19.000 0.029 0.000 0.995 266 A HN 0.719 nan 8.150 nan 0.000 0.511 267 E N 0.644 120.985 120.200 0.235 0.000 2.200 267 E HA 0.181 4.530 4.350 -0.002 0.000 0.283 267 E C -0.173 176.543 176.600 0.192 0.000 1.015 267 E CA -0.335 56.184 56.400 0.198 0.000 0.819 267 E CB 0.564 30.326 29.700 0.102 0.000 1.081 267 E HN 0.666 nan 8.360 nan 0.000 0.397 268 Q N 3.418 123.226 119.800 0.014 0.000 2.297 268 Q HA 0.096 4.435 4.340 -0.002 0.000 0.267 268 Q C -0.303 175.559 176.000 -0.231 0.000 1.006 268 Q CA -0.047 55.469 55.803 -0.478 0.000 0.896 268 Q CB 1.082 29.545 28.738 -0.458 0.000 1.186 268 Q HN 0.433 nan 8.270 nan 0.000 0.392 269 V N 4.055 123.844 119.914 -0.209 0.000 3.276 269 V HA 0.219 4.338 4.120 -0.002 0.000 0.319 269 V C -0.916 175.137 176.094 -0.069 0.000 1.427 269 V CA 0.255 62.512 62.300 -0.071 0.000 1.102 269 V CB 0.852 32.681 31.823 0.011 0.000 1.020 269 V HN 0.804 nan 8.190 nan 0.000 0.456 270 D N -0.438 119.895 120.400 -0.112 0.000 2.639 270 D HA 0.245 4.884 4.640 -0.002 0.000 0.271 270 D C -0.423 175.777 176.300 -0.166 0.000 1.254 270 D CA -0.410 53.530 54.000 -0.100 0.000 0.810 270 D CB 1.867 42.665 40.800 -0.004 0.000 1.351 270 D HN 0.390 nan 8.370 nan 0.000 0.427 271 E N -0.695 119.396 120.200 -0.181 0.000 2.428 271 E HA 0.324 4.673 4.350 -0.002 0.000 0.257 271 E C 0.012 176.400 176.600 -0.353 0.000 1.197 271 E CA -0.819 55.441 56.400 -0.234 0.000 0.974 271 E CB 0.928 30.496 29.700 -0.220 0.000 0.976 271 E HN 0.135 nan 8.360 nan 0.000 0.463 272 V N -0.064 119.599 119.914 -0.419 0.000 2.547 272 V HA 0.554 4.673 4.120 -0.002 0.000 0.299 272 V C -0.713 175.013 176.094 -0.613 0.000 1.040 272 V CA -0.707 61.217 62.300 -0.627 0.000 0.913 272 V CB 1.269 32.648 31.823 -0.741 0.000 0.992 272 V HN 0.707 nan 8.190 nan 0.000 0.449 273 R N 4.972 124.899 120.500 -0.955 0.000 2.873 273 R HA 0.815 5.154 4.340 -0.002 0.000 0.264 273 R C -0.574 175.113 176.300 -1.021 0.000 1.026 273 R CA -0.628 54.873 56.100 -0.998 0.000 1.002 273 R CB 2.180 31.686 30.300 -1.323 0.000 1.174 273 R HN 0.963 nan 8.270 nan 0.000 0.488 274 I N -2.410 117.842 120.570 -0.531 0.000 2.969 274 I HA 0.825 4.994 4.170 -0.002 0.000 0.307 274 I C -1.248 175.001 176.117 0.219 0.000 1.149 274 I CA -1.112 60.109 61.300 -0.132 0.000 1.008 274 I CB 2.456 40.452 38.000 -0.007 0.000 1.232 274 I HN 0.383 nan 8.210 nan 0.000 0.435 275 V N 2.401 122.572 119.914 0.428 0.000 3.098 275 V HA 0.285 4.404 4.120 -0.002 0.000 0.294 275 V C -1.344 175.029 176.094 0.465 0.000 1.351 275 V CA -0.421 62.131 62.300 0.420 0.000 0.999 275 V CB 2.580 34.669 31.823 0.443 0.000 1.104 275 V HN 0.860 nan 8.190 nan 0.000 0.438 276 Q N 3.238 123.247 119.800 0.349 0.000 2.293 276 Q HA 0.355 4.694 4.340 -0.002 0.000 0.263 276 Q C -1.099 174.978 176.000 0.128 0.000 1.002 276 Q CA 0.183 56.153 55.803 0.279 0.000 0.910 276 Q CB 0.896 29.551 28.738 -0.139 0.000 1.185 276 Q HN 0.580 nan 8.270 nan 0.000 0.401 277 D N 2.976 123.555 120.400 0.299 0.000 2.634 277 D HA 0.152 4.791 4.640 -0.002 0.000 0.318 277 D C -0.722 175.818 176.300 0.400 0.000 1.226 277 D CA -0.326 53.709 54.000 0.059 0.000 0.899 277 D CB 0.243 41.137 40.800 0.155 0.000 1.025 277 D HN 0.294 nan 8.370 nan 0.000 0.501 278 W N 0.928 122.326 121.300 0.163 0.000 2.218 278 W HA 0.285 4.945 4.660 -0.001 0.000 0.326 278 W C 1.005 177.816 176.519 0.487 0.000 1.276 278 W CA -1.040 56.528 57.345 0.371 0.000 1.210 278 W CB 0.027 29.750 29.460 0.438 0.000 1.143 278 W HN -0.066 nan 8.180 nan 0.000 0.563 279 S N 2.427 118.584 115.700 0.763 0.000 2.572 279 S HA 0.381 4.850 4.470 -0.002 0.000 0.279 279 S C -0.863 174.082 174.600 0.575 0.000 1.341 279 S CA 0.111 58.690 58.200 0.633 0.000 1.043 279 S CB -0.013 63.527 63.200 0.567 0.000 0.887 279 S HN 0.325 nan 8.310 nan 0.000 0.516 280 Y N -0.728 119.802 120.300 0.384 0.000 2.620 280 Y HA 0.592 5.141 4.550 -0.001 0.000 0.331 280 Y C -0.868 174.872 175.900 -0.267 0.000 1.173 280 Y CA -1.510 56.595 58.100 0.008 0.000 1.076 280 Y CB 0.478 38.683 38.460 -0.425 0.000 1.336 280 Y HN 0.579 nan 8.280 nan 0.000 0.459 281 D N 0.143 120.355 120.400 -0.313 0.000 2.636 281 D HA 0.763 5.402 4.640 -0.002 0.000 0.236 281 D C -0.917 175.139 176.300 -0.407 0.000 1.176 281 D CA -0.606 53.036 54.000 -0.595 0.000 1.081 281 D CB 1.180 41.368 40.800 -1.020 0.000 1.213 281 D HN 0.631 nan 8.370 nan 0.000 0.633 282 T N -1.372 112.785 114.554 -0.662 0.000 2.903 282 T HA 0.278 4.627 4.350 -0.002 0.000 0.299 282 T C 0.631 175.034 174.700 -0.494 0.000 1.093 282 T CA -0.635 61.115 62.100 -0.583 0.000 1.002 282 T CB 2.342 70.749 68.868 -0.768 0.000 1.127 282 T HN 0.532 nan 8.240 nan 0.000 0.488 283 E N 0.581 120.612 120.200 -0.282 0.000 2.150 283 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 283 E C -0.150 176.365 176.600 -0.141 0.000 0.985 283 E CA 0.797 57.101 56.400 -0.160 0.000 0.814 283 E CB 0.267 29.909 29.700 -0.096 0.000 0.752 283 E HN 0.399 nan 8.360 nan 0.000 0.466 284 V N 1.238 121.034 119.914 -0.197 0.000 2.447 284 V HA 0.164 4.283 4.120 -0.002 0.000 0.292 284 V C -0.382 175.650 176.094 -0.104 0.000 1.021 284 V CA -0.514 61.745 62.300 -0.068 0.000 0.850 284 V CB 1.235 33.081 31.823 0.037 0.000 1.005 284 V HN 0.157 nan 8.190 nan 0.000 0.426 285 F N 1.934 121.912 119.950 0.047 0.000 2.569 285 F HA 0.184 4.710 4.527 -0.001 0.000 0.295 285 F C 1.271 177.196 175.800 0.208 0.000 1.115 285 F CA 0.771 58.864 58.000 0.156 0.000 1.450 285 F CB 0.547 39.645 39.000 0.163 0.000 1.107 285 F HN 0.644 nan 8.300 nan 0.000 0.563 286 S N -0.886 114.851 115.700 0.062 0.000 2.586 286 S HA 0.819 5.289 4.470 -0.002 0.000 0.277 286 S C -1.115 172.871 174.600 -1.022 0.000 1.131 286 S CA -0.465 57.348 58.200 -0.644 0.000 0.848 286 S CB 1.353 64.115 63.200 -0.731 0.000 1.091 286 S HN 0.396 nan 8.310 nan 0.000 0.453 287 A N 1.210 122.959 122.820 -1.785 0.000 2.608 287 A HA 0.778 5.097 4.320 -0.002 0.000 0.292 287 A C -0.134 176.723 177.584 -1.212 0.000 1.066 287 A CA -0.025 51.094 52.037 -1.529 0.000 0.676 287 A CB 0.157 18.724 19.000 -0.721 0.000 1.277 287 A HN 1.145 nan 8.150 nan 0.000 0.413 288 D N -0.296 119.710 120.400 -0.657 0.000 4.072 288 D HA -0.232 4.407 4.640 -0.002 0.000 0.146 288 D C 0.751 177.100 176.300 0.082 0.000 0.777 288 D CA 2.177 56.097 54.000 -0.132 0.000 1.099 288 D CB -0.423 40.343 40.800 -0.058 0.000 0.497 288 D HN 0.716 nan 8.370 nan 0.000 0.483 289 R N 0.767 121.307 120.500 0.068 0.000 2.507 289 R HA 0.272 4.611 4.340 -0.002 0.000 0.298 289 R C 0.066 176.607 176.300 0.402 0.000 0.999 289 R CA -0.220 55.958 56.100 0.130 0.000 1.082 289 R CB 0.061 30.254 30.300 -0.179 0.000 1.246 289 R HN 0.294 nan 8.270 nan 0.000 0.553 290 F N -1.774 118.261 119.950 0.142 0.000 2.577 290 F HA 0.678 5.204 4.527 -0.001 0.000 0.318 290 F C -1.008 174.751 175.800 -0.069 0.000 1.065 290 F CA -1.730 56.354 58.000 0.142 0.000 0.929 290 F CB 1.034 40.062 39.000 0.047 0.000 1.237 290 F HN -0.317 nan 8.300 nan 0.000 0.468 291 F N 2.489 122.573 119.950 0.224 0.000 2.565 291 F HA 0.625 5.151 4.527 -0.002 0.000 0.313 291 F C -0.785 175.186 175.800 0.285 0.000 1.091 291 F CA -0.988 57.053 58.000 0.068 0.000 0.915 291 F CB 2.226 41.084 39.000 -0.237 0.000 1.208 291 F HN 0.383 nan 8.300 nan 0.000 0.453 292 L N 3.000 124.527 121.223 0.507 0.000 2.295 292 L HA 0.639 4.979 4.340 -0.002 0.000 0.285 292 L C -0.934 176.272 176.870 0.560 0.000 1.035 292 L CA -0.540 54.567 54.840 0.445 0.000 0.806 292 L CB 1.284 43.546 42.059 0.339 0.000 1.214 292 L HN 0.601 nan 8.230 nan 0.000 0.426 293 C N 2.029 121.588 119.300 0.432 0.000 2.634 293 C HA 0.876 5.335 4.460 -0.002 0.000 0.313 293 C C 0.961 176.165 174.990 0.356 0.000 1.198 293 C CA -0.003 59.287 59.018 0.453 0.000 1.605 293 C CB 0.893 28.801 27.740 0.280 0.000 2.196 293 C HN 1.132 nan 8.230 nan 0.000 0.486 294 G N 2.803 111.836 108.800 0.388 0.000 2.552 294 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.265 294 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.265 294 G C 0.302 175.366 174.900 0.273 0.000 1.234 294 G CA 0.758 46.026 45.100 0.281 0.000 0.944 294 G HN 0.668 nan 8.290 nan 0.000 0.568 295 D N 0.694 121.244 120.400 0.249 0.000 2.263 295 D HA 0.128 4.767 4.640 -0.002 0.000 0.208 295 D C 2.651 179.145 176.300 0.323 0.000 0.971 295 D CA 1.914 56.103 54.000 0.315 0.000 0.867 295 D CB -0.645 40.379 40.800 0.373 0.000 0.929 295 D HN 0.874 nan 8.370 nan 0.000 0.492 296 A N 0.470 123.436 122.820 0.243 0.000 2.019 296 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 296 A C 2.193 179.873 177.584 0.160 0.000 1.164 296 A CA 1.942 54.090 52.037 0.185 0.000 0.644 296 A CB -0.294 18.804 19.000 0.165 0.000 0.805 296 A HN 0.262 nan 8.150 nan 0.000 0.449 297 A N -1.436 121.488 122.820 0.173 0.000 1.881 297 A HA 0.363 4.682 4.320 -0.002 0.000 0.210 297 A C 1.190 178.732 177.584 -0.071 0.000 1.239 297 A CA 1.324 53.367 52.037 0.010 0.000 0.629 297 A CB -0.754 18.261 19.000 0.025 0.000 0.906 297 A HN 1.329 nan 8.150 nan 0.000 0.460 298 C N -4.496 114.786 119.300 -0.030 0.000 3.311 298 C HA 0.798 5.257 4.460 -0.002 0.000 0.325 298 C C -1.171 173.707 174.990 -0.187 0.000 1.352 298 C CA -1.362 57.542 59.018 -0.189 0.000 1.308 298 C CB 0.554 28.086 27.740 -0.348 0.000 1.619 298 C HN 0.591 nan 8.230 nan 0.000 0.469 299 F N 2.007 121.567 119.950 -0.651 0.000 2.547 299 F HA 0.707 5.233 4.527 -0.001 0.000 0.316 299 F C 0.092 175.877 175.800 -0.025 0.000 1.121 299 F CA 0.157 57.919 58.000 -0.396 0.000 0.911 299 F CB 2.187 40.783 39.000 -0.672 0.000 1.179 299 F HN 1.008 nan 8.300 nan 0.000 0.443 300 T N 2.007 116.202 114.554 -0.598 0.000 2.829 300 T HA 0.248 4.598 4.350 -0.002 0.000 0.280 300 T C -0.581 173.939 174.700 -0.300 0.000 0.999 300 T CA -0.937 61.020 62.100 -0.238 0.000 0.983 300 T CB 1.479 70.076 68.868 -0.451 0.000 0.968 300 T HN 0.617 nan 8.240 nan 0.000 0.446 301 D N 4.239 124.794 120.400 0.258 0.000 2.662 301 D HA -0.024 4.615 4.640 -0.002 0.000 0.233 301 D C -1.083 175.415 176.300 0.330 0.000 1.129 301 D CA -1.257 53.019 54.000 0.460 0.000 0.851 301 D CB 1.019 42.199 40.800 0.634 0.000 1.152 301 D HN 0.333 nan 8.370 nan 0.000 0.507 302 P HA -0.082 nan 4.420 nan 0.000 0.252 302 P C 1.555 178.960 177.300 0.175 0.000 1.265 302 P CA -0.204 62.983 63.100 0.145 0.000 0.775 302 P CB 0.252 32.029 31.700 0.127 0.000 1.128 303 L N -0.095 121.199 121.223 0.118 0.000 2.043 303 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 303 L C 1.469 177.896 176.870 -0.738 0.000 1.075 303 L CA 2.113 56.579 54.840 -0.624 0.000 0.752 303 L CB -1.304 40.157 42.059 -0.996 0.000 0.891 303 L HN -0.134 nan 8.230 nan 0.000 0.432 304 F N -0.464 119.378 119.950 -0.181 0.000 2.645 304 F HA 0.291 4.817 4.527 -0.002 0.000 0.300 304 F C 1.418 177.133 175.800 -0.142 0.000 1.115 304 F CA 0.085 57.867 58.000 -0.364 0.000 1.355 304 F CB -0.763 37.753 39.000 -0.806 0.000 1.026 304 F HN -0.062 nan 8.300 nan 0.000 0.536 305 S N 0.734 116.432 115.700 -0.003 0.000 3.614 305 S HA -0.231 4.238 4.470 -0.002 0.000 0.360 305 S C 1.350 175.943 174.600 -0.011 0.000 1.023 305 S CA 0.346 58.536 58.200 -0.017 0.000 1.114 305 S CB -1.087 62.136 63.200 0.037 0.000 0.907 305 S HN 0.530 nan 8.310 nan 0.000 0.470 306 Q N -0.802 118.938 119.800 -0.100 0.000 2.392 306 Q HA 0.106 4.445 4.340 -0.002 0.000 0.203 306 Q C 2.235 178.167 176.000 -0.112 0.000 0.917 306 Q CA 0.815 56.549 55.803 -0.115 0.000 0.939 306 Q CB -0.051 28.461 28.738 -0.377 0.000 1.063 306 Q HN 0.696 nan 8.270 nan 0.000 0.516 307 G N 0.763 109.468 108.800 -0.159 0.000 2.414 307 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 307 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 307 G C 1.510 176.375 174.900 -0.057 0.000 1.188 307 G CA 0.706 45.710 45.100 -0.161 0.000 0.783 307 G HN 0.227 nan 8.290 nan 0.000 0.537 308 V N 0.694 120.586 119.914 -0.038 0.000 2.407 308 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 308 V C 2.409 178.507 176.094 0.007 0.000 1.055 308 V CA 2.276 64.574 62.300 -0.003 0.000 1.049 308 V CB -0.661 31.146 31.823 -0.027 0.000 0.662 308 V HN 0.599 nan 8.190 nan 0.000 0.455 309 H N 0.278 119.303 119.070 -0.076 0.000 2.319 309 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 309 H C 2.018 177.302 175.328 -0.074 0.000 1.092 309 H CA 1.989 57.991 56.048 -0.077 0.000 1.302 309 H CB -0.237 29.472 29.762 -0.088 0.000 1.373 309 H HN 0.330 nan 8.280 nan 0.000 0.497 310 L N -0.409 120.701 121.223 -0.190 0.000 2.141 310 L HA -0.067 4.273 4.340 -0.002 0.000 0.209 310 L C 2.808 179.589 176.870 -0.149 0.000 1.094 310 L CA 0.775 55.483 54.840 -0.221 0.000 0.763 310 L CB -0.609 41.429 42.059 -0.034 0.000 0.908 310 L HN 0.436 nan 8.230 nan 0.000 0.437 311 A N -0.507 122.284 122.820 -0.048 0.000 1.902 311 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 311 A C 2.515 180.066 177.584 -0.056 0.000 1.181 311 A CA 2.179 54.224 52.037 0.013 0.000 0.623 311 A CB -0.518 18.514 19.000 0.054 0.000 0.818 311 A HN 0.369 nan 8.150 nan 0.000 0.443 312 S N -0.876 114.757 115.700 -0.112 0.000 2.357 312 S HA -0.169 4.300 4.470 -0.002 0.000 0.221 312 S C 2.170 176.659 174.600 -0.186 0.000 1.031 312 S CA 1.293 59.421 58.200 -0.120 0.000 0.982 312 S CB -0.304 62.843 63.200 -0.089 0.000 0.853 312 S HN 0.761 nan 8.310 nan 0.000 0.458 313 Q N 1.442 121.050 119.800 -0.319 0.000 2.079 313 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 313 Q C 2.107 177.944 176.000 -0.270 0.000 0.974 313 Q CA 1.890 57.501 55.803 -0.321 0.000 0.840 313 Q CB -0.282 28.151 28.738 -0.509 0.000 0.898 313 Q HN 0.630 nan 8.270 nan 0.000 0.430 314 S N -0.153 115.348 115.700 -0.332 0.000 2.406 314 S HA 0.014 4.483 4.470 -0.002 0.000 0.228 314 S C 2.092 176.682 174.600 -0.016 0.000 1.020 314 S CA 0.703 58.721 58.200 -0.303 0.000 0.965 314 S CB -0.318 62.578 63.200 -0.507 0.000 0.798 314 S HN 0.493 nan 8.310 nan 0.000 0.488 315 A N 1.655 124.445 122.820 -0.050 0.000 1.877 315 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 315 A C 2.415 179.928 177.584 -0.118 0.000 1.186 315 A CA 1.626 53.633 52.037 -0.051 0.000 0.620 315 A CB -1.184 17.779 19.000 -0.062 0.000 0.822 315 A HN 0.438 nan 8.150 nan 0.000 0.443 316 V N -0.024 119.803 119.914 -0.144 0.000 2.343 316 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 316 V C 2.793 178.841 176.094 -0.077 0.000 1.051 316 V CA 2.367 64.557 62.300 -0.183 0.000 1.036 316 V CB -0.654 31.073 31.823 -0.159 0.000 0.654 316 V HN 0.571 nan 8.190 nan 0.000 0.451 317 S N 0.014 115.724 115.700 0.017 0.000 2.383 317 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 317 S C 2.171 176.835 174.600 0.106 0.000 1.026 317 S CA 1.247 59.563 58.200 0.193 0.000 0.981 317 S CB -0.359 62.965 63.200 0.206 0.000 0.818 317 S HN 0.649 nan 8.310 nan 0.000 0.472 318 A N 1.648 124.438 122.820 -0.050 0.000 1.930 318 A HA 0.216 4.535 4.320 -0.002 0.000 0.217 318 A C 2.345 179.488 177.584 -0.735 0.000 1.175 318 A CA 1.496 53.159 52.037 -0.623 0.000 0.627 318 A CB -1.057 17.645 19.000 -0.497 0.000 0.815 318 A HN 0.484 nan 8.150 nan 0.000 0.443 319 A N 0.163 122.725 122.820 -0.430 0.000 1.865 319 A HA 0.070 4.390 4.320 -0.002 0.000 0.217 319 A C 2.530 179.876 177.584 -0.396 0.000 1.191 319 A CA 2.423 54.215 52.037 -0.408 0.000 0.623 319 A CB -1.155 17.670 19.000 -0.291 0.000 0.826 319 A HN 1.109 nan 8.150 nan 0.000 0.444 320 A N -0.464 122.201 122.820 -0.259 0.000 1.933 320 A HA 0.188 4.507 4.320 -0.002 0.000 0.218 320 A C 2.487 179.887 177.584 -0.306 0.000 1.175 320 A CA 2.068 53.984 52.037 -0.202 0.000 0.628 320 A CB -0.952 17.993 19.000 -0.091 0.000 0.814 320 A HN 1.076 nan 8.150 nan 0.000 0.444 321 A N 0.006 122.610 122.820 -0.360 0.000 1.877 321 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 321 A C 2.115 179.359 177.584 -0.566 0.000 1.186 321 A CA 1.506 53.297 52.037 -0.410 0.000 0.620 321 A CB -0.593 18.194 19.000 -0.355 0.000 0.822 321 A HN 0.479 nan 8.150 nan 0.000 0.443 322 I N -0.282 119.773 120.570 -0.858 0.000 2.226 322 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 322 I C 2.294 177.996 176.117 -0.693 0.000 1.100 322 I CA 1.866 62.574 61.300 -0.986 0.000 1.374 322 I CB -0.359 36.962 38.000 -1.131 0.000 1.057 322 I HN 0.409 nan 8.210 nan 0.000 0.413 323 D N 0.738 120.802 120.400 -0.560 0.000 2.104 323 D HA -0.260 4.379 4.640 -0.002 0.000 0.194 323 D C 2.245 178.483 176.300 -0.104 0.000 0.994 323 D CA 1.413 55.268 54.000 -0.242 0.000 0.830 323 D CB 0.018 40.785 40.800 -0.055 0.000 0.959 323 D HN -0.024 nan 8.370 nan 0.000 0.452 324 R N 0.020 120.421 120.500 -0.165 0.000 2.081 324 R HA 0.033 4.372 4.340 -0.002 0.000 0.235 324 R C 2.294 178.576 176.300 -0.031 0.000 1.131 324 R CA 1.178 57.233 56.100 -0.076 0.000 0.960 324 R CB -0.534 29.622 30.300 -0.241 0.000 0.856 324 R HN 0.319 nan 8.270 nan 0.000 0.436 325 I N -0.360 120.135 120.570 -0.124 0.000 2.315 325 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 325 I C 1.751 177.892 176.117 0.040 0.000 1.117 325 I CA 1.466 62.749 61.300 -0.029 0.000 1.404 325 I CB -0.303 37.682 38.000 -0.025 0.000 1.071 325 I HN 0.206 nan 8.210 nan 0.000 0.419 326 T N 0.534 115.093 114.554 0.009 0.000 2.746 326 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 326 T C 1.964 176.657 174.700 -0.012 0.000 1.039 326 T CA 1.331 63.482 62.100 0.085 0.000 1.142 326 T CB -0.157 68.806 68.868 0.158 0.000 0.866 326 T HN 0.342 nan 8.240 nan 0.000 0.444 327 R N -0.091 120.348 120.500 -0.102 0.000 2.254 327 R HA 0.107 4.446 4.340 -0.002 0.000 0.195 327 R C 0.202 176.091 176.300 -0.685 0.000 0.957 327 R CA 0.590 56.462 56.100 -0.379 0.000 1.024 327 R CB 0.323 30.393 30.300 -0.384 0.000 0.952 327 R HN 0.454 nan 8.270 nan 0.000 0.484 328 H N -0.968 118.044 119.070 -0.098 0.000 2.651 328 H HA 0.131 4.686 4.556 -0.002 0.000 0.252 328 H C 0.445 175.761 175.328 -0.022 0.000 1.365 328 H CA -0.300 55.704 56.048 -0.073 0.000 1.539 328 H CB 1.432 31.163 29.762 -0.051 0.000 1.621 328 H HN 0.205 nan 8.280 nan 0.000 0.526 329 G N 1.384 110.222 108.800 0.063 0.000 2.534 329 G HA2 -0.200 3.760 3.960 -0.002 0.000 0.217 329 G HA3 -0.200 3.760 3.960 -0.002 0.000 0.217 329 G C 1.260 176.209 174.900 0.081 0.000 1.128 329 G CA 0.484 45.629 45.100 0.074 0.000 0.784 329 G HN 0.525 nan 8.290 nan 0.000 0.542 330 D N 0.891 121.340 120.400 0.082 0.000 2.310 330 D HA -0.086 4.553 4.640 -0.002 0.000 0.212 330 D C 1.452 177.806 176.300 0.089 0.000 0.965 330 D CA 0.578 54.625 54.000 0.078 0.000 0.879 330 D CB -0.264 40.578 40.800 0.071 0.000 0.921 330 D HN 0.420 nan 8.370 nan 0.000 0.510 331 E N 0.221 120.482 120.200 0.101 0.000 2.463 331 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 331 E C 1.757 178.413 176.600 0.093 0.000 1.041 331 E CA -0.300 56.165 56.400 0.109 0.000 0.879 331 E CB 0.336 30.103 29.700 0.113 0.000 0.997 331 E HN 0.246 nan 8.360 nan 0.000 0.478 332 K N 1.525 121.980 120.400 0.092 0.000 2.034 332 K HA -0.267 4.052 4.320 -0.002 0.000 0.214 332 K C 1.086 177.770 176.600 0.140 0.000 1.051 332 K CA 2.003 58.350 56.287 0.101 0.000 0.931 332 K CB 0.051 32.636 32.500 0.141 0.000 0.715 332 K HN 0.016 nan 8.250 nan 0.000 0.446 333 D N 0.017 120.509 120.400 0.153 0.000 2.097 333 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 333 D C 1.855 178.270 176.300 0.192 0.000 0.984 333 D CA 1.441 55.543 54.000 0.170 0.000 0.826 333 D CB -0.304 40.569 40.800 0.123 0.000 0.973 333 D HN 0.415 nan 8.370 nan 0.000 0.460 334 A N 0.579 123.512 122.820 0.189 0.000 1.933 334 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 334 A C 2.518 180.297 177.584 0.326 0.000 1.175 334 A CA 1.120 53.314 52.037 0.261 0.000 0.628 334 A CB -0.650 18.517 19.000 0.279 0.000 0.814 334 A HN 0.150 nan 8.150 nan 0.000 0.444 335 V N -0.703 119.304 119.914 0.155 0.000 2.379 335 V HA -0.188 3.932 4.120 -0.002 0.000 0.245 335 V C 2.443 178.663 176.094 0.209 0.000 1.044 335 V CA 1.881 64.170 62.300 -0.017 0.000 1.036 335 V CB -0.914 30.754 31.823 -0.257 0.000 0.664 335 V HN 0.631 nan 8.190 nan 0.000 0.453 336 H N 0.198 119.376 119.070 0.179 0.000 2.357 336 H HA -0.023 4.532 4.556 -0.002 0.000 0.301 336 H C 2.364 177.801 175.328 0.182 0.000 1.082 336 H CA 1.630 57.757 56.048 0.132 0.000 1.342 336 H CB -0.340 29.405 29.762 -0.029 0.000 1.389 336 H HN 0.439 nan 8.280 nan 0.000 0.511 337 A N 0.525 123.529 122.820 0.308 0.000 1.933 337 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 337 A C 2.407 180.144 177.584 0.254 0.000 1.175 337 A CA 1.464 53.643 52.037 0.237 0.000 0.628 337 A CB -1.105 18.017 19.000 0.204 0.000 0.814 337 A HN 0.617 nan 8.150 nan 0.000 0.444 338 W N -0.872 120.520 121.300 0.152 0.000 2.381 338 W HA -0.212 4.447 4.660 -0.002 0.000 0.301 338 W C 1.973 178.554 176.519 0.103 0.000 1.205 338 W CA 1.847 59.260 57.345 0.113 0.000 1.285 338 W CB -0.515 29.031 29.460 0.143 0.000 1.133 338 W HN 0.420 nan 8.180 nan 0.000 0.521 339 Y N 1.838 122.100 120.300 -0.064 0.000 2.181 339 Y HA -0.265 4.284 4.550 -0.001 0.000 0.288 339 Y C 2.381 178.127 175.900 -0.257 0.000 1.146 339 Y CA 2.583 60.492 58.100 -0.318 0.000 1.164 339 Y CB -0.873 37.702 38.460 0.190 0.000 0.982 339 Y HN -0.002 nan 8.280 nan 0.000 0.515 340 N N 0.076 118.780 118.700 0.007 0.000 2.106 340 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 340 N C 2.097 177.463 175.510 -0.239 0.000 1.029 340 N CA 1.400 54.429 53.050 -0.034 0.000 0.848 340 N CB -0.393 38.191 38.487 0.162 0.000 1.007 340 N HN 0.382 nan 8.380 nan 0.000 0.423 341 R N 0.907 121.311 120.500 -0.160 0.000 2.083 341 R HA -0.087 4.252 4.340 -0.002 0.000 0.237 341 R C 1.922 178.058 176.300 -0.273 0.000 1.137 341 R CA 1.715 57.727 56.100 -0.146 0.000 0.951 341 R CB -0.317 29.960 30.300 -0.038 0.000 0.851 341 R HN 0.077 nan 8.270 nan 0.000 0.434 342 T N -0.151 114.119 114.554 -0.474 0.000 2.777 342 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 342 T C 1.441 175.856 174.700 -0.474 0.000 1.040 342 T CA 1.411 63.200 62.100 -0.520 0.000 1.141 342 T CB -0.368 67.953 68.868 -0.911 0.000 0.868 342 T HN 0.380 nan 8.240 nan 0.000 0.444 343 Y N 1.110 120.907 120.300 -0.839 0.000 2.200 343 Y HA -0.095 4.454 4.550 -0.002 0.000 0.290 343 Y C 2.904 178.349 175.900 -0.759 0.000 1.137 343 Y CA 0.847 58.397 58.100 -0.917 0.000 1.163 343 Y CB 0.089 37.676 38.460 -1.455 0.000 0.988 343 Y HN 0.007 nan 8.280 nan 0.000 0.518 344 R N 0.669 120.801 120.500 -0.614 0.000 2.073 344 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 344 R C 1.940 178.239 176.300 -0.002 0.000 1.134 344 R CA 2.004 57.972 56.100 -0.219 0.000 0.952 344 R CB -0.166 30.097 30.300 -0.061 0.000 0.850 344 R HN 0.418 nan 8.270 nan 0.000 0.433 345 E N -0.206 119.958 120.200 -0.061 0.000 2.106 345 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 345 E C 1.949 178.561 176.600 0.020 0.000 0.984 345 E CA 1.022 57.416 56.400 -0.010 0.000 0.806 345 E CB -0.085 29.593 29.700 -0.038 0.000 0.750 345 E HN 0.461 nan 8.360 nan 0.000 0.458 346 A N 0.933 123.756 122.820 0.005 0.000 1.902 346 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 346 A C 2.041 179.705 177.584 0.134 0.000 1.181 346 A CA 1.455 53.521 52.037 0.048 0.000 0.623 346 A CB -0.755 18.255 19.000 0.015 0.000 0.818 346 A HN 0.403 nan 8.150 nan 0.000 0.443 347 Y N 0.500 120.843 120.300 0.071 0.000 2.133 347 Y HA -0.152 4.397 4.550 -0.001 0.000 0.287 347 Y C 2.272 178.263 175.900 0.152 0.000 1.134 347 Y CA 2.218 60.391 58.100 0.121 0.000 1.133 347 Y CB -0.327 38.195 38.460 0.103 0.000 0.987 347 Y HN 0.437 nan 8.280 nan 0.000 0.502 348 E N -0.318 119.967 120.200 0.142 0.000 2.153 348 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 348 E C 2.109 178.718 176.600 0.015 0.000 0.988 348 E CA 1.358 57.782 56.400 0.040 0.000 0.811 348 E CB -0.105 29.651 29.700 0.093 0.000 0.746 348 E HN 0.751 nan 8.360 nan 0.000 0.466 349 Q N -0.414 119.410 119.800 0.041 0.000 2.302 349 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 349 Q C 1.871 177.897 176.000 0.044 0.000 0.936 349 Q CA 0.476 56.304 55.803 0.043 0.000 0.886 349 Q CB -0.254 28.501 28.738 0.029 0.000 0.986 349 Q HN 0.306 nan 8.270 nan 0.000 0.487 350 Y N 1.163 121.414 120.300 -0.082 0.000 2.224 350 Y HA -0.259 4.290 4.550 -0.001 0.000 0.289 350 Y C 2.372 178.256 175.900 -0.026 0.000 1.146 350 Y CA 2.124 60.169 58.100 -0.092 0.000 1.182 350 Y CB -0.282 38.104 38.460 -0.124 0.000 0.983 350 Y HN 0.358 nan 8.280 nan 0.000 0.524 351 H N 0.673 119.592 119.070 -0.251 0.000 2.326 351 H HA -0.185 4.370 4.556 -0.002 0.000 0.301 351 H C 2.210 177.404 175.328 -0.223 0.000 1.081 351 H CA 2.004 57.846 56.048 -0.343 0.000 1.334 351 H CB -0.304 29.213 29.762 -0.408 0.000 1.385 351 H HN 0.624 nan 8.280 nan 0.000 0.504 352 Q N -0.318 119.540 119.800 0.096 0.000 2.135 352 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 352 Q C 2.159 178.173 176.000 0.024 0.000 0.981 352 Q CA 1.776 57.626 55.803 0.079 0.000 0.856 352 Q CB -0.662 28.124 28.738 0.079 0.000 0.902 352 Q HN 0.494 nan 8.270 nan 0.000 0.425 353 F N 0.716 120.560 119.950 -0.176 0.000 2.098 353 F HA -0.169 4.357 4.527 -0.002 0.000 0.294 353 F C 2.056 177.766 175.800 -0.150 0.000 1.107 353 F CA 0.921 58.813 58.000 -0.180 0.000 1.234 353 F CB -0.236 38.602 39.000 -0.271 0.000 1.002 353 F HN 0.168 nan 8.300 nan 0.000 0.472 354 L N 0.975 122.118 121.223 -0.132 0.000 2.051 354 L HA -0.244 4.095 4.340 -0.002 0.000 0.214 354 L C 2.499 179.346 176.870 -0.040 0.000 1.076 354 L CA 2.110 56.846 54.840 -0.173 0.000 0.758 354 L CB -1.350 40.513 42.059 -0.327 0.000 0.890 354 L HN 0.243 nan 8.230 nan 0.000 0.433 355 A N -2.058 120.734 122.820 -0.046 0.000 1.902 355 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 355 A C 2.407 179.919 177.584 -0.120 0.000 1.181 355 A CA 1.998 54.067 52.037 0.052 0.000 0.623 355 A CB -0.913 18.098 19.000 0.018 0.000 0.818 355 A HN 0.512 nan 8.150 nan 0.000 0.443 356 S N -0.694 114.815 115.700 -0.318 0.000 2.351 356 S HA -0.159 4.310 4.470 -0.002 0.000 0.220 356 S C 1.633 175.623 174.600 -1.016 0.000 1.035 356 S CA 1.736 59.494 58.200 -0.737 0.000 1.031 356 S CB -0.608 62.132 63.200 -0.767 0.000 0.928 356 S HN 0.539 nan 8.310 nan 0.000 0.433 357 F N 0.390 119.953 119.950 -0.645 0.000 2.095 357 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 357 F C 2.266 178.154 175.800 0.146 0.000 1.104 357 F CA 1.353 59.170 58.000 -0.304 0.000 1.232 357 F CB -0.789 37.965 39.000 -0.410 0.000 0.987 357 F HN 0.185 nan 8.300 nan 0.000 0.475 358 Y N 0.313 120.825 120.300 0.353 0.000 2.165 358 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 358 Y C 2.690 178.655 175.900 0.109 0.000 1.155 358 Y CA 1.653 60.013 58.100 0.434 0.000 1.164 358 Y CB -1.611 37.014 38.460 0.274 0.000 0.978 358 Y HN -0.013 nan 8.280 nan 0.000 0.513 359 T N 0.338 114.862 114.554 -0.050 0.000 2.759 359 T HA -0.197 4.152 4.350 -0.002 0.000 0.269 359 T C 1.624 176.008 174.700 -0.527 0.000 1.042 359 T CA 1.593 63.473 62.100 -0.368 0.000 1.140 359 T CB -0.576 68.043 68.868 -0.414 0.000 0.864 359 T HN 0.111 nan 8.240 nan 0.000 0.455 360 F N 1.687 121.509 119.950 -0.214 0.000 2.134 360 F HA 0.137 4.663 4.527 -0.001 0.000 0.299 360 F C 2.679 178.249 175.800 -0.384 0.000 1.097 360 F CA 0.063 57.896 58.000 -0.279 0.000 1.264 360 F CB -1.393 37.616 39.000 0.015 0.000 1.001 360 F HN 0.162 nan 8.300 nan 0.000 0.479 361 A N -0.155 122.628 122.820 -0.062 0.000 2.015 361 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 361 A C 2.325 179.415 177.584 -0.823 0.000 1.163 361 A CA 1.566 53.256 52.037 -0.579 0.000 0.646 361 A CB -1.060 17.291 19.000 -1.082 0.000 0.806 361 A HN 0.394 nan 8.150 nan 0.000 0.448 362 S N -0.980 114.303 115.700 -0.695 0.000 2.447 362 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 362 S C 1.489 175.713 174.600 -0.627 0.000 1.006 362 S CA 1.030 58.826 58.200 -0.673 0.000 0.957 362 S CB -0.742 62.203 63.200 -0.425 0.000 0.773 362 S HN 0.337 nan 8.310 nan 0.000 0.507 363 F N 3.151 122.796 119.950 -0.508 0.000 2.293 363 F HA 0.073 4.599 4.527 -0.001 0.000 0.300 363 F C 2.635 178.211 175.800 -0.373 0.000 1.086 363 F CA 1.202 58.903 58.000 -0.500 0.000 1.375 363 F CB -0.803 37.643 39.000 -0.922 0.000 1.045 363 F HN 0.493 nan 8.300 nan 0.000 0.516 364 T N -4.417 109.985 114.554 -0.254 0.000 3.040 364 T HA 0.188 4.537 4.350 -0.002 0.000 0.266 364 T C 0.435 174.975 174.700 -0.266 0.000 1.005 364 T CA -0.193 61.813 62.100 -0.156 0.000 0.906 364 T CB 0.242 69.092 68.868 -0.030 0.000 1.082 364 T HN -0.154 nan 8.240 nan 0.000 0.531 365 E N 2.694 122.601 120.200 -0.487 0.000 2.227 365 E HA 0.476 4.825 4.350 -0.002 0.000 0.268 365 E C -2.499 173.881 176.600 -0.367 0.000 0.990 365 E CA -2.368 53.691 56.400 -0.567 0.000 0.856 365 E CB 1.335 30.268 29.700 -1.278 0.000 1.159 365 E HN 0.193 nan 8.360 nan 0.000 0.401 366 P HA 0.018 nan 4.420 nan 0.000 0.273 366 P C -0.144 177.147 177.300 -0.014 0.000 1.250 366 P CA -0.141 62.916 63.100 -0.070 0.000 0.793 366 P CB 0.459 32.154 31.700 -0.009 0.000 1.011 367 D N 0.008 120.411 120.400 0.004 0.000 2.845 367 D HA 0.092 4.731 4.640 -0.002 0.000 0.235 367 D C 0.049 176.380 176.300 0.052 0.000 1.158 367 D CA -0.230 53.783 54.000 0.023 0.000 0.990 367 D CB -0.721 40.075 40.800 -0.008 0.000 1.094 367 D HN 0.218 nan 8.370 nan 0.000 0.486 368 S N 0.277 116.051 115.700 0.124 0.000 2.632 368 S HA 0.140 4.609 4.470 -0.002 0.000 0.267 368 S C 1.330 175.961 174.600 0.052 0.000 1.276 368 S CA -0.703 57.557 58.200 0.101 0.000 0.998 368 S CB 1.689 64.974 63.200 0.141 0.000 0.953 368 S HN 0.369 nan 8.310 nan 0.000 0.547 369 E N 0.265 120.468 120.200 0.005 0.000 2.160 369 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 369 E C 1.444 177.956 176.600 -0.147 0.000 0.991 369 E CA 1.240 57.603 56.400 -0.062 0.000 0.810 369 E CB -0.226 29.445 29.700 -0.048 0.000 0.742 369 E HN 0.763 nan 8.360 nan 0.000 0.466 370 F N -0.266 119.514 119.950 -0.283 0.000 2.043 370 F HA -0.234 4.292 4.527 -0.002 0.000 0.297 370 F C 1.605 177.014 175.800 -0.651 0.000 1.121 370 F CA 2.120 59.802 58.000 -0.530 0.000 1.199 370 F CB -0.500 38.054 39.000 -0.743 0.000 0.968 370 F HN 0.110 nan 8.300 nan 0.000 0.478 371 W N 0.279 121.531 121.300 -0.079 0.000 2.388 371 W HA -0.057 4.602 4.660 -0.001 0.000 0.294 371 W C 2.731 179.062 176.519 -0.312 0.000 1.212 371 W CA 1.270 58.500 57.345 -0.191 0.000 1.271 371 W CB -0.543 28.860 29.460 -0.095 0.000 1.126 371 W HN -0.064 nan 8.180 nan 0.000 0.535 372 R N 1.043 121.483 120.500 -0.100 0.000 2.092 372 R HA -0.127 4.212 4.340 -0.002 0.000 0.231 372 R C 2.018 178.127 176.300 -0.319 0.000 1.119 372 R CA 1.219 57.215 56.100 -0.172 0.000 0.970 372 R CB -0.139 30.083 30.300 -0.130 0.000 0.864 372 R HN -0.124 nan 8.270 nan 0.000 0.440 373 K N 0.376 120.531 120.400 -0.408 0.000 2.148 373 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 373 K C 1.951 178.195 176.600 -0.594 0.000 1.050 373 K CA 1.290 57.277 56.287 -0.500 0.000 0.942 373 K CB -0.007 32.242 32.500 -0.420 0.000 0.724 373 K HN 0.287 nan 8.250 nan 0.000 0.446 374 R N 0.576 120.662 120.500 -0.690 0.000 2.254 374 R HA 0.064 4.403 4.340 -0.002 0.000 0.193 374 R C 0.753 176.864 176.300 -0.315 0.000 0.929 374 R CA -0.101 55.513 56.100 -0.809 0.000 1.038 374 R CB 0.334 29.769 30.300 -1.443 0.000 1.009 374 R HN 0.160 nan 8.270 nan 0.000 0.512 375 R N 1.043 121.407 120.500 -0.226 0.000 2.582 375 R HA 0.182 4.521 4.340 -0.002 0.000 0.271 375 R C -0.275 175.945 176.300 -0.133 0.000 1.078 375 R CA -0.439 55.582 56.100 -0.131 0.000 1.127 375 R CB 0.494 30.691 30.300 -0.172 0.000 1.038 375 R HN -0.108 nan 8.270 nan 0.000 0.500 376 I N 1.744 122.247 120.570 -0.111 0.000 2.710 376 I HA -0.069 4.101 4.170 -0.002 0.000 0.286 376 I C 0.336 176.400 176.117 -0.088 0.000 1.181 376 I CA 0.895 62.152 61.300 -0.072 0.000 1.430 376 I CB 0.961 38.924 38.000 -0.062 0.000 1.367 376 I HN 0.638 nan 8.210 nan 0.000 0.577 377 T N 7.356 121.868 114.554 -0.070 0.000 2.771 377 T HA 0.399 4.748 4.350 -0.002 0.000 0.291 377 T C -0.406 174.275 174.700 -0.032 0.000 0.954 377 T CA -0.440 61.614 62.100 -0.077 0.000 1.045 377 T CB 0.268 69.084 68.868 -0.087 0.000 0.917 377 T HN 0.752 nan 8.240 nan 0.000 0.484 378 E N 0.956 121.140 120.200 -0.027 0.000 2.417 378 E HA 0.377 4.726 4.350 -0.002 0.000 0.280 378 E C -0.887 175.713 176.600 -0.001 0.000 1.112 378 E CA -1.154 55.243 56.400 -0.005 0.000 0.863 378 E CB 0.454 30.158 29.700 0.006 0.000 1.346 378 E HN 0.497 nan 8.360 nan 0.000 0.443 379 S N 0.530 116.234 115.700 0.007 0.000 2.558 379 S HA -0.053 4.416 4.470 -0.002 0.000 0.287 379 S C 0.630 175.238 174.600 0.014 0.000 1.321 379 S CA 0.427 58.632 58.200 0.009 0.000 1.048 379 S CB 0.405 63.612 63.200 0.012 0.000 0.844 379 S HN 0.560 nan 8.310 nan 0.000 0.512 380 D N 1.806 122.213 120.400 0.011 0.000 2.170 380 D HA -0.183 4.456 4.640 -0.002 0.000 0.193 380 D C 1.099 177.414 176.300 0.026 0.000 1.004 380 D CA 1.916 55.926 54.000 0.017 0.000 0.860 380 D CB -0.281 40.527 40.800 0.013 0.000 0.931 380 D HN 0.676 nan 8.370 nan 0.000 0.448 381 D N 0.518 120.931 120.400 0.021 0.000 2.123 381 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 381 D C 1.600 177.917 176.300 0.028 0.000 0.976 381 D CA 0.647 54.660 54.000 0.022 0.000 0.831 381 D CB -0.365 40.445 40.800 0.016 0.000 0.974 381 D HN 0.112 nan 8.370 nan 0.000 0.469 382 D N 0.263 120.681 120.400 0.030 0.000 2.182 382 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 382 D C 2.052 178.390 176.300 0.062 0.000 0.986 382 D CA 0.784 54.806 54.000 0.037 0.000 0.847 382 D CB -0.034 40.784 40.800 0.030 0.000 0.942 382 D HN 0.140 nan 8.370 nan 0.000 0.467 383 R N -0.157 120.385 120.500 0.071 0.000 2.075 383 R HA -0.031 4.309 4.340 -0.002 0.000 0.226 383 R C 1.758 178.141 176.300 0.137 0.000 1.114 383 R CA 0.669 56.843 56.100 0.124 0.000 0.972 383 R CB -0.180 30.179 30.300 0.099 0.000 0.869 383 R HN 0.007 nan 8.270 nan 0.000 0.437 384 L N 0.619 121.888 121.223 0.077 0.000 2.027 384 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 384 L C 2.254 179.134 176.870 0.017 0.000 1.074 384 L CA 2.029 56.895 54.840 0.043 0.000 0.745 384 L CB -1.334 40.743 42.059 0.030 0.000 0.898 384 L HN 0.216 nan 8.230 nan 0.000 0.433 385 T N -0.579 113.989 114.554 0.023 0.000 2.624 385 T HA -0.327 4.022 4.350 -0.002 0.000 0.268 385 T C 2.051 176.761 174.700 0.016 0.000 1.041 385 T CA 1.797 63.906 62.100 0.015 0.000 1.159 385 T CB -0.305 68.575 68.868 0.021 0.000 0.863 385 T HN 0.245 nan 8.240 nan 0.000 0.434 386 R N 1.391 121.925 120.500 0.056 0.000 2.159 386 R HA -0.062 4.277 4.340 -0.002 0.000 0.237 386 R C 1.724 177.963 176.300 -0.101 0.000 1.131 386 R CA 1.041 57.197 56.100 0.093 0.000 0.982 386 R CB -0.178 30.281 30.300 0.265 0.000 0.868 386 R HN 0.255 nan 8.270 nan 0.000 0.453 387 K N 1.742 121.989 120.400 -0.256 0.000 3.358 387 K HA -0.058 4.261 4.320 -0.002 0.000 0.297 387 K C 1.002 177.540 176.600 -0.104 0.000 1.064 387 K CA 0.175 56.291 56.287 -0.285 0.000 1.144 387 K CB 0.035 32.378 32.500 -0.261 0.000 1.289 387 K HN 0.001 nan 8.250 nan 0.000 0.372 388 K N 0.265 120.628 120.400 -0.060 0.000 2.486 388 K HA -0.145 4.174 4.320 -0.002 0.000 0.194 388 K C 1.222 177.784 176.600 -0.063 0.000 1.033 388 K CA 0.374 56.631 56.287 -0.049 0.000 1.004 388 K CB -0.146 32.345 32.500 -0.015 0.000 0.798 388 K HN 0.539 nan 8.250 nan 0.000 0.495 389 W N 0.763 121.890 121.300 -0.288 0.000 2.418 389 W HA -0.100 4.559 4.660 -0.001 0.000 0.292 389 W C 2.038 178.393 176.519 -0.274 0.000 1.213 389 W CA 2.130 59.289 57.345 -0.309 0.000 1.283 389 W CB -0.524 28.704 29.460 -0.387 0.000 1.119 389 W HN -0.016 nan 8.180 nan 0.000 0.542 390 F N 1.952 121.749 119.950 -0.255 0.000 2.354 390 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 390 F C 1.062 176.567 175.800 -0.491 0.000 1.052 390 F CA 1.736 59.499 58.000 -0.396 0.000 1.425 390 F CB -1.300 nan 39.000 nan 0.000 1.095 390 F HN 0.255 nan 8.300 nan 0.000 0.560 391 E N -0.463 119.466 120.200 -0.452 0.000 4.230 391 E HA 0.371 4.720 4.350 -0.002 0.000 0.216 391 E C -0.489 175.920 176.600 -0.318 0.000 1.132 391 E CA 0.143 56.345 56.400 -0.329 0.000 1.404 391 E CB -0.171 29.409 29.700 -0.200 0.000 1.183 391 E HN 0.271 nan 8.360 nan 0.000 0.431 409 R N 0.386 120.841 120.500 -0.074 0.000 2.316 409 R HA 0.224 4.563 4.340 -0.002 0.000 0.201 409 R C 1.462 177.792 176.300 0.050 0.000 0.888 409 R CA 1.055 57.092 56.100 -0.104 0.000 1.041 409 R CB -1.049 nan 30.300 nan 0.000 1.115 409 R HN 0.641 nan 8.270 nan 0.000 0.559 410 D N -0.212 120.197 120.400 0.015 0.000 2.271 410 D HA -0.008 4.631 4.640 -0.002 0.000 0.206 410 D C 1.826 178.116 176.300 -0.017 0.000 0.967 410 D CA 0.369 54.375 54.000 0.009 0.000 0.867 410 D CB 0.207 41.014 40.800 0.012 0.000 0.960 410 D HN 0.364 nan 8.370 nan 0.000 0.509 411 R N 0.427 120.928 120.500 0.001 0.000 2.120 411 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 411 R C 1.952 178.231 176.300 -0.035 0.000 1.123 411 R CA 1.303 57.420 56.100 0.030 0.000 0.975 411 R CB 0.102 30.488 30.300 0.143 0.000 0.866 411 R HN 0.034 nan 8.270 nan 0.000 0.446 412 A N -1.096 121.600 122.820 -0.207 0.000 1.997 412 A HA 0.004 4.323 4.320 -0.002 0.000 0.212 412 A C 1.994 179.305 177.584 -0.454 0.000 1.178 412 A CA 0.830 52.552 52.037 -0.525 0.000 0.698 412 A CB -0.195 18.140 19.000 -1.107 0.000 0.842 412 A HN 0.300 nan 8.150 nan 0.000 0.458 413 S N -0.441 115.113 115.700 -0.244 0.000 2.399 413 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 413 S C 2.042 176.448 174.600 -0.323 0.000 1.022 413 S CA 2.126 60.109 58.200 -0.361 0.000 0.983 413 S CB -0.385 62.686 63.200 -0.216 0.000 0.803 413 S HN 0.651 nan 8.310 nan 0.000 0.480 414 T N 2.050 116.458 114.554 -0.243 0.000 2.701 414 T HA -0.008 4.341 4.350 -0.002 0.000 0.263 414 T C 1.861 176.374 174.700 -0.312 0.000 1.040 414 T CA 1.412 63.363 62.100 -0.249 0.000 1.147 414 T CB -0.287 68.424 68.868 -0.260 0.000 0.865 414 T HN 0.361 nan 8.240 nan 0.000 0.426 415 M N 0.364 119.775 119.600 -0.314 0.000 2.082 415 M HA -0.096 4.383 4.480 -0.002 0.000 0.258 415 M C 2.282 178.286 176.300 -0.493 0.000 1.069 415 M CA 1.776 56.896 55.300 -0.300 0.000 1.102 415 M CB -0.636 31.855 32.600 -0.181 0.000 1.336 415 M HN 0.245 nan 8.290 nan 0.000 0.404 416 I N -0.233 119.880 120.570 -0.763 0.000 2.179 416 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 416 I C 2.710 178.574 176.117 -0.421 0.000 1.088 416 I CA 1.227 61.923 61.300 -1.005 0.000 1.357 416 I CB -0.628 36.810 38.000 -0.937 0.000 1.051 416 I HN 0.269 nan 8.210 nan 0.000 0.409 417 A N 1.309 123.949 122.820 -0.301 0.000 1.865 417 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 417 A C 2.308 179.869 177.584 -0.039 0.000 1.191 417 A CA 1.665 53.616 52.037 -0.142 0.000 0.623 417 A CB -0.940 17.980 19.000 -0.133 0.000 0.826 417 A HN 0.378 nan 8.150 nan 0.000 0.444 418 I N -0.387 120.152 120.570 -0.052 0.000 2.208 418 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 418 I C 2.417 178.625 176.117 0.152 0.000 1.097 418 I CA 1.356 62.677 61.300 0.035 0.000 1.363 418 I CB -0.533 37.453 38.000 -0.023 0.000 1.051 418 I HN 0.430 nan 8.210 nan 0.000 0.413 419 G N 0.497 109.430 108.800 0.221 0.000 2.985 419 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.209 419 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.209 419 G C 0.827 176.050 174.900 0.538 0.000 1.165 419 G CA -0.430 44.954 45.100 0.473 0.000 0.776 419 G HN 0.217 nan 8.290 nan 0.000 0.541 420 R N 1.097 121.810 120.500 0.355 0.000 2.458 420 R HA 0.062 4.402 4.340 -0.002 0.000 0.303 420 R C -0.205 176.355 176.300 0.434 0.000 1.013 420 R CA -0.321 55.988 56.100 0.349 0.000 1.026 420 R CB -0.128 30.274 30.300 0.170 0.000 0.948 420 R HN 0.449 nan 8.270 nan 0.000 0.417 421 H N 2.792 122.022 119.070 0.266 0.000 2.852 421 H HA -0.032 4.523 4.556 -0.002 0.000 0.362 421 H C 0.299 175.739 175.328 0.187 0.000 1.122 421 H CA -0.423 55.790 56.048 0.275 0.000 1.419 421 H CB 1.038 30.928 29.762 0.213 0.000 1.401 421 H HN 0.483 nan 8.280 nan 0.000 0.609 422 Q N 2.427 122.392 119.800 0.275 0.000 2.217 422 Q HA 0.083 4.422 4.340 -0.002 0.000 0.226 422 Q C 0.243 176.325 176.000 0.136 0.000 0.875 422 Q CA 0.112 56.010 55.803 0.160 0.000 0.974 422 Q CB 0.038 28.837 28.738 0.102 0.000 1.079 422 Q HN 0.594 nan 8.270 nan 0.000 0.463 423 R N -2.103 118.499 120.500 0.170 0.000 2.734 423 R HA 0.456 4.795 4.340 -0.002 0.000 0.271 423 R C -2.551 173.827 176.300 0.131 0.000 1.021 423 R CA -1.501 54.677 56.100 0.130 0.000 0.893 423 R CB 0.478 30.857 30.300 0.130 0.000 1.244 423 R HN -0.304 nan 8.270 nan 0.000 0.464 424 P HA -0.029 nan 4.420 nan 0.000 0.225 424 P C -0.856 176.492 177.300 0.082 0.000 1.156 424 P CA 1.064 64.212 63.100 0.079 0.000 0.787 424 P CB 0.207 31.942 31.700 0.058 0.000 0.802 425 E N -1.373 118.883 120.200 0.094 0.000 2.410 425 E HA 0.516 4.865 4.350 -0.002 0.000 0.269 425 E C -1.124 175.543 176.600 0.112 0.000 0.937 425 E CA -1.309 55.142 56.400 0.085 0.000 0.793 425 E CB 0.296 30.042 29.700 0.076 0.000 1.314 425 E HN -0.240 nan 8.360 nan 0.000 0.447 426 L N 1.286 122.564 121.223 0.091 0.000 2.290 426 L HA 0.633 4.972 4.340 -0.002 0.000 0.284 426 L C -0.567 176.378 176.870 0.124 0.000 1.078 426 L CA 0.536 55.428 54.840 0.087 0.000 0.815 426 L CB 0.826 42.910 42.059 0.042 0.000 1.162 426 L HN 0.687 nan 8.230 nan 0.000 0.435 427 S N 2.576 118.318 115.700 0.071 0.000 2.570 427 S HA 0.311 4.780 4.470 -0.002 0.000 0.270 427 S C 0.048 174.681 174.600 0.055 0.000 1.149 427 S CA -0.646 57.647 58.200 0.155 0.000 0.837 427 S CB 1.290 64.591 63.200 0.168 0.000 1.124 427 S HN 0.692 nan 8.310 nan 0.000 0.465 428 D N 1.024 121.579 120.400 0.260 0.000 2.363 428 D HA 0.072 4.711 4.640 -0.002 0.000 0.226 428 D C 0.743 177.139 176.300 0.160 0.000 1.020 428 D CA 0.534 54.688 54.000 0.257 0.000 0.892 428 D CB 0.007 41.066 40.800 0.431 0.000 0.900 428 D HN 0.537 nan 8.370 nan 0.000 0.531 429 D N -0.515 119.967 120.400 0.136 0.000 2.263 429 D HA -0.149 4.490 4.640 -0.002 0.000 0.208 429 D C 0.535 176.869 176.300 0.056 0.000 0.971 429 D CA 0.241 54.294 54.000 0.089 0.000 0.867 429 D CB -0.299 40.555 40.800 0.089 0.000 0.929 429 D HN 0.257 nan 8.370 nan 0.000 0.492 430 F N 1.621 121.521 119.950 -0.083 0.000 2.538 430 F HA 0.124 4.650 4.527 -0.002 0.000 0.371 430 F C 0.418 176.137 175.800 -0.136 0.000 1.087 430 F CA -0.512 57.379 58.000 -0.182 0.000 1.250 430 F CB 0.441 39.228 39.000 -0.354 0.000 1.110 430 F HN -0.239 nan 8.300 nan 0.000 0.570 431 S N 3.653 118.754 115.700 -0.998 0.000 2.542 431 S HA 0.359 4.828 4.470 -0.002 0.000 0.293 431 S C 0.323 174.209 174.600 -1.190 0.000 1.089 431 S CA -0.898 56.796 58.200 -0.844 0.000 0.961 431 S CB 1.763 64.740 63.200 -0.371 0.000 1.062 431 S HN 0.765 nan 8.310 nan 0.000 0.483 432 E N 1.028 120.813 120.200 -0.691 0.000 2.268 432 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 432 E C 2.006 178.467 176.600 -0.230 0.000 0.995 432 E CA 1.003 57.184 56.400 -0.366 0.000 0.836 432 E CB -0.261 29.390 29.700 -0.082 0.000 0.763 432 E HN 0.809 nan 8.360 nan 0.000 0.491 433 A N 2.027 124.713 122.820 -0.224 0.000 2.015 433 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 433 A C 2.011 179.522 177.584 -0.122 0.000 1.163 433 A CA 1.362 53.321 52.037 -0.130 0.000 0.646 433 A CB -0.505 18.432 19.000 -0.104 0.000 0.806 433 A HN 0.390 nan 8.150 nan 0.000 0.448 434 E N 0.227 120.306 120.200 -0.201 0.000 2.409 434 E HA -0.099 4.250 4.350 -0.002 0.000 0.198 434 E C 1.355 177.934 176.600 -0.036 0.000 1.024 434 E CA 0.797 57.123 56.400 -0.124 0.000 0.861 434 E CB -0.334 29.265 29.700 -0.169 0.000 0.788 434 E HN 0.636 nan 8.360 nan 0.000 0.521 435 L N 0.411 121.620 121.223 -0.024 0.000 2.509 435 L HA 0.083 4.422 4.340 -0.002 0.000 0.222 435 L C 1.724 178.632 176.870 0.063 0.000 1.123 435 L CA 0.323 55.206 54.840 0.072 0.000 0.856 435 L CB -0.361 41.777 42.059 0.131 0.000 0.985 435 L HN 0.166 nan 8.230 nan 0.000 0.456 436 N N 0.536 119.254 118.700 0.030 0.000 2.205 436 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 436 N C -1.012 174.531 175.510 0.055 0.000 1.015 436 N CA 0.966 54.041 53.050 0.042 0.000 0.862 436 N CB -0.417 38.083 38.487 0.021 0.000 0.986 436 N HN 0.260 nan 8.380 nan 0.000 0.429 437 P HA -0.036 nan 4.420 nan 0.000 0.216 437 P C 0.974 178.316 177.300 0.070 0.000 1.153 437 P CA 1.044 64.174 63.100 0.049 0.000 0.844 437 P CB 0.058 31.779 31.700 0.035 0.000 0.787 438 A N -0.116 122.751 122.820 0.078 0.000 1.930 438 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 438 A C 2.241 179.909 177.584 0.139 0.000 1.175 438 A CA 1.292 53.385 52.037 0.094 0.000 0.627 438 A CB -1.001 18.048 19.000 0.083 0.000 0.815 438 A HN 0.025 nan 8.150 nan 0.000 0.443 439 R N -0.832 119.750 120.500 0.136 0.000 2.080 439 R HA -0.115 4.224 4.340 -0.002 0.000 0.236 439 R C 2.035 178.484 176.300 0.249 0.000 1.137 439 R CA 1.664 57.878 56.100 0.190 0.000 0.943 439 R CB -0.637 29.753 30.300 0.149 0.000 0.846 439 R HN 0.366 nan 8.270 nan 0.000 0.431 440 V N 0.795 120.802 119.914 0.155 0.000 2.427 440 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 440 V C 2.433 178.586 176.094 0.099 0.000 1.051 440 V CA 1.736 64.107 62.300 0.119 0.000 1.048 440 V CB -0.474 31.392 31.823 0.072 0.000 0.666 440 V HN 0.303 nan 8.190 nan 0.000 0.456 441 R N -0.986 119.577 120.500 0.105 0.000 2.096 441 R HA -0.254 4.085 4.340 -0.002 0.000 0.235 441 R C 2.090 178.448 176.300 0.098 0.000 1.127 441 R CA 2.269 58.416 56.100 0.078 0.000 0.968 441 R CB -0.473 29.874 30.300 0.078 0.000 0.861 441 R HN 0.654 nan 8.270 nan 0.000 0.440 442 W N 0.819 122.121 121.300 0.003 0.000 2.381 442 W HA -0.081 4.578 4.660 -0.001 0.000 0.301 442 W C 1.481 178.004 176.519 0.006 0.000 1.205 442 W CA 1.415 58.760 57.345 0.001 0.000 1.285 442 W CB -0.219 29.243 29.460 0.003 0.000 1.133 442 W HN 0.041 nan 8.180 nan 0.000 0.521 443 I N 0.414 120.900 120.570 -0.140 0.000 2.208 443 I HA -0.363 3.806 4.170 -0.002 0.000 0.245 443 I C 2.503 178.436 176.117 -0.306 0.000 1.097 443 I CA 1.800 62.875 61.300 -0.375 0.000 1.363 443 I CB -0.944 37.028 38.000 -0.048 0.000 1.051 443 I HN -0.122 nan 8.210 nan 0.000 0.413 444 S N 0.044 115.651 115.700 -0.155 0.000 2.399 444 S HA -0.231 4.238 4.470 -0.002 0.000 0.231 444 S C 1.635 176.138 174.600 -0.162 0.000 1.022 444 S CA 1.671 59.798 58.200 -0.121 0.000 0.983 444 S CB -0.348 62.817 63.200 -0.058 0.000 0.803 444 S HN 0.488 nan 8.310 nan 0.000 0.480 445 D N 1.295 121.575 120.400 -0.200 0.000 2.117 445 D HA -0.029 4.610 4.640 -0.002 0.000 0.198 445 D C 1.865 178.002 176.300 -0.271 0.000 0.982 445 D CA 0.611 54.496 54.000 -0.192 0.000 0.828 445 D CB -0.216 40.501 40.800 -0.139 0.000 0.967 445 D HN 0.280 nan 8.370 nan 0.000 0.464 446 L N -0.133 120.810 121.223 -0.466 0.000 2.017 446 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 446 L C 2.039 178.723 176.870 -0.310 0.000 1.073 446 L CA 1.529 56.093 54.840 -0.459 0.000 0.745 446 L CB -0.589 41.016 42.059 -0.757 0.000 0.894 446 L HN 0.087 nan 8.230 nan 0.000 0.432 447 T N -0.277 114.115 114.554 -0.270 0.000 2.746 447 T HA -0.261 4.088 4.350 -0.002 0.000 0.267 447 T C 1.774 176.380 174.700 -0.158 0.000 1.039 447 T CA 1.913 63.906 62.100 -0.178 0.000 1.142 447 T CB -0.130 68.668 68.868 -0.116 0.000 0.866 447 T HN 0.304 nan 8.240 nan 0.000 0.444 448 K N 0.813 121.126 120.400 -0.144 0.000 2.103 448 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 448 K C 2.360 178.878 176.600 -0.137 0.000 1.048 448 K CA 1.263 57.481 56.287 -0.115 0.000 0.930 448 K CB 0.005 32.449 32.500 -0.094 0.000 0.716 448 K HN 0.200 nan 8.250 nan 0.000 0.444 449 R N 0.098 120.498 120.500 -0.168 0.000 2.062 449 R HA 0.038 4.378 4.340 -0.002 0.000 0.226 449 R C 2.395 178.555 176.300 -0.234 0.000 1.125 449 R CA 1.370 57.369 56.100 -0.169 0.000 0.966 449 R CB -0.345 29.869 30.300 -0.143 0.000 0.861 449 R HN 0.154 nan 8.270 nan 0.000 0.433 450 L N 0.753 121.777 121.223 -0.331 0.000 2.042 450 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 450 L C 1.711 178.241 176.870 -0.566 0.000 1.076 450 L CA 1.586 56.060 54.840 -0.609 0.000 0.749 450 L CB -0.486 41.001 42.059 -0.953 0.000 0.893 450 L HN 0.317 nan 8.230 nan 0.000 0.432 451 N N -0.798 117.726 118.700 -0.294 0.000 2.309 451 N HA -0.151 4.588 4.740 -0.002 0.000 0.182 451 N C 1.780 177.262 175.510 -0.046 0.000 1.018 451 N CA 1.112 54.133 53.050 -0.049 0.000 0.876 451 N CB 0.014 38.501 38.487 0.000 0.000 0.972 451 N HN 0.317 nan 8.380 nan 0.000 0.434 452 S N 0.291 115.927 115.700 -0.107 0.000 2.607 452 S HA 0.083 4.552 4.470 -0.002 0.000 0.224 452 S C 0.606 175.137 174.600 -0.115 0.000 0.969 452 S CA -0.002 58.143 58.200 -0.091 0.000 0.927 452 S CB -0.300 62.842 63.200 -0.097 0.000 0.772 452 S HN 0.156 nan 8.310 nan 0.000 0.533 453 I N 3.492 123.964 120.570 -0.163 0.000 2.294 453 I HA 0.126 4.295 4.170 -0.002 0.000 0.295 453 I C 1.382 177.389 176.117 -0.183 0.000 1.098 453 I CA -0.237 60.906 61.300 -0.262 0.000 1.277 453 I CB 1.010 38.706 38.000 -0.507 0.000 1.434 453 I HN 0.348 nan 8.210 nan 0.000 0.498 454 T N 2.579 117.059 114.554 -0.124 0.000 3.044 454 T HA 0.139 4.488 4.350 -0.002 0.000 0.250 454 T C 0.745 175.424 174.700 -0.034 0.000 1.081 454 T CA -0.140 61.932 62.100 -0.046 0.000 1.040 454 T CB 0.225 69.082 68.868 -0.018 0.000 0.962 454 T HN 0.523 nan 8.240 nan 0.000 0.506 455 R N -0.103 120.346 120.500 -0.086 0.000 2.533 455 R HA 0.555 4.894 4.340 -0.002 0.000 0.288 455 R C -2.040 174.250 176.300 -0.016 0.000 1.039 455 R CA -0.790 55.304 56.100 -0.009 0.000 0.909 455 R CB 1.079 31.396 30.300 0.028 0.000 1.195 455 R HN 0.106 nan 8.270 nan 0.000 0.438 456 F N 2.607 122.648 119.950 0.151 0.000 2.450 456 F HA 0.504 5.030 4.527 -0.001 0.000 0.332 456 F C 0.207 176.095 175.800 0.146 0.000 1.093 456 F CA -0.428 57.669 58.000 0.163 0.000 1.003 456 F CB 1.866 40.949 39.000 0.139 0.000 1.151 456 F HN 0.237 nan 8.300 nan 0.000 0.474 457 K N 2.430 123.102 120.400 0.454 0.000 2.207 457 K HA 0.230 4.549 4.320 -0.002 0.000 0.255 457 K C -1.096 175.710 176.600 0.343 0.000 0.941 457 K CA -0.773 55.710 56.287 0.327 0.000 0.825 457 K CB 2.429 35.114 32.500 0.309 0.000 1.119 457 K HN 0.651 nan 8.250 nan 0.000 0.430 458 W N 2.535 123.886 121.300 0.084 0.000 2.449 458 W HA 0.231 4.890 4.660 -0.002 0.000 0.331 458 W C -0.930 175.623 176.519 0.057 0.000 1.119 458 W CA -0.379 57.002 57.345 0.060 0.000 1.240 458 W CB 1.800 31.286 29.460 0.044 0.000 1.251 458 W HN 0.414 nan 8.180 nan 0.000 0.576 459 T N 4.099 118.366 114.554 -0.478 0.000 2.727 459 T HA 0.498 4.847 4.350 -0.002 0.000 0.298 459 T C 0.314 174.862 174.700 -0.253 0.000 0.942 459 T CA 0.867 62.781 62.100 -0.310 0.000 0.997 459 T CB 0.486 69.154 68.868 -0.334 0.000 0.917 459 T HN 0.848 nan 8.240 nan 0.000 0.487 460 G N 2.449 111.249 108.800 -0.001 0.000 2.685 460 G HA2 0.112 4.071 3.960 -0.002 0.000 0.387 460 G HA3 0.112 4.071 3.960 -0.002 0.000 0.387 460 G C 0.472 175.526 174.900 0.257 0.000 1.324 460 G CA -0.375 44.791 45.100 0.111 0.000 0.878 460 G HN 0.980 nan 8.290 nan 0.000 0.527 461 G N -0.636 108.295 108.800 0.217 0.000 3.192 461 G HA2 0.517 4.476 3.960 -0.002 0.000 0.239 461 G HA3 0.517 4.476 3.960 -0.002 0.000 0.239 461 G C 0.458 175.457 174.900 0.166 0.000 1.084 461 G CA 0.938 46.150 45.100 0.187 0.000 0.784 461 G HN 0.964 nan 8.290 nan 0.000 0.540 462 K N -0.071 120.467 120.400 0.231 0.000 2.316 462 K HA 0.794 5.113 4.320 -0.002 0.000 0.251 462 K C -1.235 175.519 176.600 0.257 0.000 0.934 462 K CA -0.915 55.467 56.287 0.158 0.000 0.802 462 K CB 2.824 35.400 32.500 0.126 0.000 1.171 462 K HN -0.042 nan 8.250 nan 0.000 0.426 463 A N 2.408 125.230 122.820 0.003 0.000 2.273 463 A HA 0.558 4.877 4.320 -0.002 0.000 0.315 463 A C -0.255 177.354 177.584 0.042 0.000 1.256 463 A CA -0.681 51.333 52.037 -0.038 0.000 0.851 463 A CB 0.621 19.310 19.000 -0.518 0.000 1.172 463 A HN 0.668 nan 8.150 nan 0.000 0.508 464 V N 0.970 120.960 119.914 0.126 0.000 3.001 464 V HA 0.730 4.849 4.120 -0.002 0.000 0.314 464 V C -0.457 175.682 176.094 0.075 0.000 1.099 464 V CA -1.102 61.248 62.300 0.083 0.000 0.989 464 V CB 1.582 33.454 31.823 0.081 0.000 1.040 464 V HN 0.683 nan 8.190 nan 0.000 0.434 465 L N 2.896 124.149 121.223 0.050 0.000 2.305 465 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 465 L C 0.137 177.027 176.870 0.034 0.000 1.085 465 L CA -0.178 54.686 54.840 0.040 0.000 0.813 465 L CB 1.224 43.300 42.059 0.029 0.000 1.157 465 L HN 0.818 nan 8.230 nan 0.000 0.436 466 K N 2.571 122.989 120.400 0.031 0.000 2.385 466 K HA 0.338 4.658 4.320 -0.002 0.000 0.248 466 K C -0.967 175.643 176.600 0.017 0.000 0.955 466 K CA -0.864 55.440 56.287 0.029 0.000 0.816 466 K CB 2.231 34.757 32.500 0.044 0.000 1.250 466 K HN 0.361 nan 8.250 nan 0.000 0.434 467 Q N 1.822 121.617 119.800 -0.008 0.000 2.327 467 Q HA 0.178 4.517 4.340 -0.002 0.000 0.254 467 Q C -1.393 174.575 176.000 -0.055 0.000 0.952 467 Q CA 0.567 56.323 55.803 -0.078 0.000 0.884 467 Q CB 0.562 29.213 28.738 -0.144 0.000 1.224 467 Q HN 0.580 nan 8.270 nan 0.000 0.422 468 H N 1.004 119.905 119.070 -0.281 0.000 3.037 468 H HA 0.452 5.007 4.556 -0.001 0.000 0.355 468 H C -1.689 173.359 175.328 -0.466 0.000 1.263 468 H CA -0.542 55.359 56.048 -0.245 0.000 1.129 468 H CB 0.693 30.424 29.762 -0.051 0.000 1.861 468 H HN 0.608 nan 8.280 nan 0.000 0.546 469 Y N 1.336 121.184 120.300 -0.754 0.000 2.457 469 Y HA 0.564 5.114 4.550 -0.001 0.000 0.333 469 Y C 0.231 175.792 175.900 -0.566 0.000 1.119 469 Y CA -0.693 56.919 58.100 -0.813 0.000 1.143 469 Y CB 1.464 39.049 38.460 -1.458 0.000 1.230 469 Y HN 0.411 nan 8.280 nan 0.000 0.469 470 R N 1.272 121.645 120.500 -0.212 0.000 2.584 470 R HA 0.510 4.849 4.340 -0.002 0.000 0.276 470 R C -2.387 173.857 176.300 -0.094 0.000 1.046 470 R CA -0.619 55.452 56.100 -0.049 0.000 0.906 470 R CB 1.561 31.889 30.300 0.047 0.000 1.215 470 R HN 0.580 nan 8.270 nan 0.000 0.449 471 V N 4.153 124.061 119.914 -0.010 0.000 2.439 471 V HA 0.080 4.199 4.120 -0.002 0.000 0.271 471 V C 0.823 176.895 176.094 -0.037 0.000 1.040 471 V CA -0.129 62.167 62.300 -0.007 0.000 1.002 471 V CB 0.952 32.838 31.823 0.105 0.000 1.000 471 V HN 0.617 nan 8.190 nan 0.000 0.477 472 E N 9.184 129.335 120.200 -0.081 0.000 2.366 472 E HA 0.068 4.417 4.350 -0.002 0.000 0.266 472 E C -1.537 174.881 176.600 -0.302 0.000 1.015 472 E CA -1.561 54.756 56.400 -0.139 0.000 0.906 472 E CB 1.598 31.225 29.700 -0.121 0.000 0.979 472 E HN 0.392 nan 8.360 nan 0.000 0.443 473 P HA -0.078 nan 4.420 nan 0.000 0.219 473 P C 1.471 178.119 177.300 -1.086 0.000 1.150 473 P CA 0.897 63.590 63.100 -0.679 0.000 0.814 473 P CB 0.299 31.651 31.700 -0.580 0.000 0.787 474 I N -0.723 119.367 120.570 -0.800 0.000 2.339 474 I HA -0.009 4.160 4.170 -0.002 0.000 0.245 474 I C 2.381 178.137 176.117 -0.602 0.000 1.096 474 I CA 1.819 62.688 61.300 -0.720 0.000 1.408 474 I CB -0.913 36.857 38.000 -0.384 0.000 1.092 474 I HN -0.004 nan 8.210 nan 0.000 0.423 475 G N -1.253 107.284 108.800 -0.437 0.000 3.044 475 G HA2 0.085 4.044 3.960 -0.002 0.000 0.223 475 G HA3 0.085 4.044 3.960 -0.002 0.000 0.223 475 G C 0.565 175.436 174.900 -0.050 0.000 1.123 475 G CA -0.213 44.770 45.100 -0.196 0.000 0.765 475 G HN 0.297 nan 8.290 nan 0.000 0.546 476 F N -0.416 119.466 119.950 -0.114 0.000 2.840 476 F HA -0.161 4.366 4.527 -0.001 0.000 0.310 476 F C 1.051 176.794 175.800 -0.095 0.000 0.688 476 F CA -0.066 57.871 58.000 -0.105 0.000 1.286 476 F CB -1.396 37.546 39.000 -0.097 0.000 1.612 476 F HN 0.078 nan 8.300 nan 0.000 0.335 477 R N 0.838 121.356 120.500 0.030 0.000 2.582 477 R HA 0.491 4.830 4.340 -0.002 0.000 0.271 477 R C 0.053 176.322 176.300 -0.052 0.000 1.078 477 R CA -0.907 55.192 56.100 -0.002 0.000 1.127 477 R CB 0.642 30.939 30.300 -0.005 0.000 1.038 477 R HN 0.140 nan 8.270 nan 0.000 0.500 478 L N 2.469 123.628 121.223 -0.107 0.000 2.278 478 L HA 0.161 4.500 4.340 -0.002 0.000 0.287 478 L C -0.045 176.752 176.870 -0.120 0.000 1.072 478 L CA 0.569 55.287 54.840 -0.204 0.000 0.819 478 L CB 0.399 42.218 42.059 -0.400 0.000 1.176 478 L HN 0.478 nan 8.230 nan 0.000 0.435 479 E N 3.395 123.543 120.200 -0.086 0.000 2.212 479 E HA 0.340 4.689 4.350 -0.002 0.000 0.270 479 E C -0.976 175.614 176.600 -0.016 0.000 0.956 479 E CA -0.866 55.511 56.400 -0.037 0.000 0.825 479 E CB 1.563 31.239 29.700 -0.040 0.000 1.167 479 E HN 0.540 nan 8.360 nan 0.000 0.400 480 Q N 0.659 120.430 119.800 -0.047 0.000 2.327 480 Q HA 0.494 4.834 4.340 -0.002 0.000 0.254 480 Q C -0.417 175.511 176.000 -0.119 0.000 0.952 480 Q CA 0.081 55.782 55.803 -0.169 0.000 0.884 480 Q CB 0.952 29.581 28.738 -0.181 0.000 1.224 480 Q HN 0.524 nan 8.270 nan 0.000 0.422 481 R N 1.807 122.228 120.500 -0.131 0.000 2.668 481 R HA 0.388 4.727 4.340 -0.002 0.000 0.272 481 R C -1.397 174.884 176.300 -0.031 0.000 1.019 481 R CA -0.748 55.326 56.100 -0.044 0.000 0.894 481 R CB 1.182 31.488 30.300 0.010 0.000 1.228 481 R HN 0.732 nan 8.270 nan 0.000 0.460 482 E N 1.415 121.611 120.200 -0.008 0.000 2.174 482 E HA 0.490 4.839 4.350 -0.002 0.000 0.282 482 E C -0.063 176.550 176.600 0.023 0.000 0.992 482 E CA -0.889 55.513 56.400 0.004 0.000 0.803 482 E CB 1.877 31.580 29.700 0.004 0.000 1.090 482 E HN 0.611 nan 8.360 nan 0.000 0.396 483 V N 0.786 120.712 119.914 0.020 0.000 2.994 483 V HA 0.485 4.604 4.120 -0.002 0.000 0.318 483 V C -0.057 176.044 176.094 0.013 0.000 1.085 483 V CA -1.172 61.131 62.300 0.005 0.000 0.998 483 V CB 1.221 33.008 31.823 -0.061 0.000 1.063 483 V HN 0.578 nan 8.190 nan 0.000 0.447 484 L N 2.851 124.078 121.223 0.007 0.000 2.455 484 L HA 0.642 4.981 4.340 -0.002 0.000 0.272 484 L C 0.501 177.400 176.870 0.048 0.000 1.174 484 L CA 0.861 55.713 54.840 0.021 0.000 0.869 484 L CB 0.835 42.858 42.059 -0.061 0.000 1.130 484 L HN 1.129 nan 8.230 nan 0.000 0.474 485 A N 3.996 126.887 122.820 0.119 0.000 2.593 485 A HA 0.530 4.849 4.320 -0.002 0.000 0.290 485 A C -1.012 176.726 177.584 0.256 0.000 1.126 485 A CA -0.868 51.238 52.037 0.115 0.000 0.695 485 A CB 1.285 20.324 19.000 0.066 0.000 1.290 485 A HN 0.802 nan 8.150 nan 0.000 0.414 486 N N -0.661 118.132 118.700 0.154 0.000 2.538 486 N HA 0.432 5.171 4.740 -0.002 0.000 0.292 486 N C 0.980 176.574 175.510 0.141 0.000 1.262 486 N CA -0.236 52.950 53.050 0.227 0.000 0.976 486 N CB 1.004 39.522 38.487 0.052 0.000 1.161 486 N HN 0.649 nan 8.380 nan 0.000 0.598 487 G N -0.708 108.176 108.800 0.140 0.000 2.470 487 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.220 487 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.220 487 G C 0.459 175.396 174.900 0.062 0.000 1.121 487 G CA 0.653 45.809 45.100 0.093 0.000 0.766 487 G HN 0.666 nan 8.290 nan 0.000 0.553 488 E N -0.263 119.965 120.200 0.047 0.000 2.411 488 E HA 0.397 4.746 4.350 -0.002 0.000 0.204 488 E C 1.523 178.133 176.600 0.018 0.000 1.059 488 E CA 0.322 56.738 56.400 0.027 0.000 1.112 488 E CB 0.009 29.718 29.700 0.015 0.000 1.168 488 E HN 0.242 nan 8.360 nan 0.000 0.445 489 G N 0.432 109.250 108.800 0.029 0.000 2.302 489 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.263 489 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.263 489 G C 0.436 175.342 174.900 0.010 0.000 0.995 489 G CA 0.164 45.281 45.100 0.028 0.000 0.622 489 G HN 0.395 nan 8.290 nan 0.000 0.538 490 L N 1.861 123.072 121.223 -0.020 0.000 2.559 490 L HA 0.356 4.695 4.340 -0.002 0.000 0.282 490 L C 0.639 177.473 176.870 -0.061 0.000 1.232 490 L CA 1.102 55.909 54.840 -0.056 0.000 0.885 490 L CB 0.262 42.254 42.059 -0.112 0.000 1.131 490 L HN 0.658 nan 8.230 nan 0.000 0.498 491 D N 3.848 124.211 120.400 -0.062 0.000 2.652 491 D HA 0.404 5.043 4.640 -0.002 0.000 0.285 491 D C -0.826 175.425 176.300 -0.081 0.000 1.173 491 D CA -0.718 53.244 54.000 -0.064 0.000 0.981 491 D CB 1.527 42.300 40.800 -0.046 0.000 1.440 491 D HN 0.266 nan 8.370 nan 0.000 0.485 492 M N 1.006 120.558 119.600 -0.079 0.000 2.060 492 M HA 0.559 5.038 4.480 -0.002 0.000 0.275 492 M C -1.025 175.221 176.300 -0.091 0.000 0.919 492 M CA -0.513 54.750 55.300 -0.062 0.000 0.970 492 M CB 1.306 33.889 32.600 -0.029 0.000 1.670 492 M HN 0.727 nan 8.290 nan 0.000 0.440 493 A N 3.309 126.023 122.820 -0.176 0.000 2.218 493 A HA 0.051 4.370 4.320 -0.002 0.000 0.209 493 A C 1.169 178.619 177.584 -0.223 0.000 1.168 493 A CA 0.559 52.380 52.037 -0.360 0.000 0.804 493 A CB 0.008 18.538 19.000 -0.782 0.000 0.834 493 A HN 0.842 nan 8.150 nan 0.000 0.482 494 Q N -1.171 118.529 119.800 -0.166 0.000 2.436 494 Q HA 0.041 4.380 4.340 -0.002 0.000 0.209 494 Q C -0.848 174.760 176.000 -0.654 0.000 0.965 494 Q CA 0.904 56.502 55.803 -0.342 0.000 0.910 494 Q CB -0.266 28.257 28.738 -0.358 0.000 0.980 494 Q HN 0.749 nan 8.270 nan 0.000 0.491 495 Y N -0.660 119.640 120.300 -0.001 0.000 2.457 495 Y HA 0.432 4.981 4.550 -0.001 0.000 0.343 495 Y C -2.388 173.519 175.900 0.011 0.000 0.994 495 Y CA -3.460 54.650 58.100 0.017 0.000 1.031 495 Y CB 1.594 40.069 38.460 0.025 0.000 1.246 495 Y HN -0.153 nan 8.280 nan 0.000 0.449 496 P HA 0.347 nan 4.420 nan 0.000 0.286 496 P C -0.730 176.635 177.300 0.108 0.000 1.269 496 P CA -0.133 63.028 63.100 0.102 0.000 0.787 496 P CB 0.812 32.560 31.700 0.081 0.000 0.920 497 M N 2.059 121.707 119.600 0.080 0.000 2.727 497 M HA 0.434 4.913 4.480 -0.002 0.000 0.300 497 M C -0.222 176.113 176.300 0.057 0.000 1.246 497 M CA -0.630 54.717 55.300 0.079 0.000 0.835 497 M CB 2.128 34.780 32.600 0.087 0.000 1.755 497 M HN 0.330 nan 8.290 nan 0.000 0.473 498 D N -1.274 119.160 120.400 0.057 0.000 2.553 498 D HA 0.489 5.128 4.640 -0.002 0.000 0.249 498 D C 0.650 176.974 176.300 0.040 0.000 1.062 498 D CA -0.169 53.854 54.000 0.039 0.000 1.085 498 D CB 0.171 40.989 40.800 0.030 0.000 1.350 498 D HN 0.634 nan 8.370 nan 0.000 0.575 499 D N -0.923 119.492 120.400 0.026 0.000 2.265 499 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 499 D C 1.487 177.798 176.300 0.019 0.000 0.977 499 D CA 1.748 55.760 54.000 0.021 0.000 0.871 499 D CB -0.617 nan 40.800 nan 0.000 0.925 499 D HN 0.620 nan 8.370 nan 0.000 0.485 500 E N -0.866 119.346 120.200 0.020 0.000 2.086 500 E HA 0.188 4.537 4.350 -0.002 0.000 0.190 500 E C 2.276 178.886 176.600 0.016 0.000 0.975 500 E CA 0.814 57.220 56.400 0.009 0.000 0.813 500 E CB 0.012 29.715 29.700 0.004 0.000 0.768 500 E HN 0.420 nan 8.360 nan 0.000 0.457 501 A N 1.020 123.870 122.820 0.051 0.000 2.016 501 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 501 A C 2.115 179.806 177.584 0.179 0.000 1.162 501 A CA 0.750 52.845 52.037 0.098 0.000 0.662 501 A CB -0.361 18.726 19.000 0.145 0.000 0.812 501 A HN 0.148 nan 8.150 nan 0.000 0.450 502 R N -0.478 120.100 120.500 0.131 0.000 2.096 502 R HA -0.158 4.182 4.340 -0.002 0.000 0.235 502 R C 2.082 178.409 176.300 0.045 0.000 1.127 502 R CA 1.528 57.699 56.100 0.119 0.000 0.968 502 R CB -0.235 30.096 30.300 0.052 0.000 0.861 502 R HN 0.498 nan 8.270 nan 0.000 0.440 503 Q N 0.629 120.430 119.800 0.002 0.000 2.096 503 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 503 Q C 2.248 178.198 176.000 -0.084 0.000 0.982 503 Q CA 1.625 57.404 55.803 -0.040 0.000 0.850 503 Q CB -0.269 28.449 28.738 -0.032 0.000 0.901 503 Q HN 0.478 nan 8.270 nan 0.000 0.422 504 I N -0.076 120.418 120.570 -0.127 0.000 2.143 504 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 504 I C 1.965 177.854 176.117 -0.379 0.000 1.068 504 I CA 1.649 62.783 61.300 -0.276 0.000 1.326 504 I CB -0.461 37.236 38.000 -0.504 0.000 1.028 504 I HN 0.097 nan 8.210 nan 0.000 0.412 505 F N 0.075 119.896 119.950 -0.215 0.000 2.416 505 F HA -0.103 4.423 4.527 -0.001 0.000 0.296 505 F C 2.614 178.017 175.800 -0.661 0.000 1.099 505 F CA 0.716 58.415 58.000 -0.502 0.000 1.427 505 F CB -0.478 38.063 39.000 -0.766 0.000 1.079 505 F HN 0.019 nan 8.300 nan 0.000 0.536 506 Q N 0.992 120.604 119.800 -0.313 0.000 2.084 506 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 506 Q C 1.594 177.481 176.000 -0.188 0.000 0.978 506 Q CA 2.029 57.675 55.803 -0.262 0.000 0.844 506 Q CB -0.430 28.224 28.738 -0.141 0.000 0.898 506 Q HN 0.230 nan 8.270 nan 0.000 0.426 507 D N -0.039 120.286 120.400 -0.125 0.000 2.117 507 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 507 D C 1.924 178.122 176.300 -0.171 0.000 0.987 507 D CA 1.036 55.014 54.000 -0.036 0.000 0.829 507 D CB -0.344 40.526 40.800 0.116 0.000 0.961 507 D HN 0.316 nan 8.370 nan 0.000 0.460 508 L N 0.620 121.610 121.223 -0.388 0.000 2.012 508 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 508 L C 2.228 178.877 176.870 -0.367 0.000 1.073 508 L CA 1.764 56.125 54.840 -0.800 0.000 0.748 508 L CB -0.223 41.450 42.059 -0.643 0.000 0.891 508 L HN -0.023 nan 8.230 nan 0.000 0.431 509 A N -0.564 122.111 122.820 -0.242 0.000 1.972 509 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 509 A C 2.050 179.613 177.584 -0.035 0.000 1.169 509 A CA 1.932 53.936 52.037 -0.054 0.000 0.635 509 A CB -0.481 18.454 19.000 -0.108 0.000 0.810 509 A HN 0.661 nan 8.150 nan 0.000 0.446 510 E N -0.673 119.478 120.200 -0.082 0.000 2.086 510 E HA -0.098 4.251 4.350 -0.002 0.000 0.190 510 E C 1.733 178.309 176.600 -0.040 0.000 0.975 510 E CA 1.226 57.602 56.400 -0.041 0.000 0.813 510 E CB -0.060 29.621 29.700 -0.032 0.000 0.768 510 E HN 0.780 nan 8.360 nan 0.000 0.457 511 E N 0.325 120.477 120.200 -0.079 0.000 2.389 511 E HA 0.036 4.385 4.350 -0.002 0.000 0.199 511 E C -0.279 176.285 176.600 -0.059 0.000 0.978 511 E CA 0.004 56.387 56.400 -0.028 0.000 0.912 511 E CB 0.485 30.228 29.700 0.071 0.000 0.907 511 E HN 0.101 nan 8.360 nan 0.000 0.494 512 E N 0.513 120.598 120.200 -0.191 0.000 2.513 512 E HA -0.208 4.141 4.350 -0.002 0.000 0.257 512 E C -0.449 176.122 176.600 -0.048 0.000 1.098 512 E CA 0.209 56.535 56.400 -0.123 0.000 0.752 512 E CB -2.090 27.605 29.700 -0.009 0.000 1.324 512 E HN 0.282 nan 8.360 nan 0.000 0.403 513 F N -0.422 119.595 119.950 0.111 0.000 2.587 513 F HA 0.441 4.967 4.527 -0.002 0.000 0.319 513 F C 1.439 177.346 175.800 0.179 0.000 1.253 513 F CA -0.004 58.055 58.000 0.099 0.000 1.345 513 F CB 0.158 39.190 39.000 0.054 0.000 1.172 513 F HN -0.108 nan 8.300 nan 0.000 0.588 514 G N -0.895 108.172 108.800 0.444 0.000 2.568 514 G HA2 0.232 4.192 3.960 -0.002 0.000 0.293 514 G HA3 0.232 4.192 3.960 -0.002 0.000 0.293 514 G C -0.256 174.920 174.900 0.460 0.000 1.347 514 G CA -0.547 44.710 45.100 0.261 0.000 1.039 514 G HN 0.846 nan 8.290 nan 0.000 0.523 515 Y N 0.205 120.599 120.300 0.156 0.000 2.114 515 Y HA -0.187 4.362 4.550 -0.002 0.000 0.282 515 Y C 2.879 178.899 175.900 0.200 0.000 1.165 515 Y CA 2.427 60.733 58.100 0.343 0.000 1.148 515 Y CB -0.166 38.383 38.460 0.149 0.000 0.972 515 Y HN 0.499 nan 8.280 nan 0.000 0.504 516 K N -0.996 119.429 120.400 0.042 0.000 2.044 516 K HA -0.185 4.134 4.320 -0.002 0.000 0.210 516 K C 2.027 178.524 176.600 -0.172 0.000 1.049 516 K CA 2.170 58.385 56.287 -0.120 0.000 0.927 516 K CB -0.457 32.027 32.500 -0.027 0.000 0.713 516 K HN 0.295 nan 8.250 nan 0.000 0.443 517 T N 1.639 116.119 114.554 -0.124 0.000 2.777 517 T HA -0.109 4.241 4.350 -0.002 0.000 0.266 517 T C 1.665 176.134 174.700 -0.384 0.000 1.040 517 T CA 0.879 62.784 62.100 -0.326 0.000 1.141 517 T CB -0.190 68.334 68.868 -0.573 0.000 0.868 517 T HN 0.059 nan 8.240 nan 0.000 0.444 518 L N 1.598 122.744 121.223 -0.129 0.000 2.012 518 L HA -0.050 4.290 4.340 -0.002 0.000 0.210 518 L C 2.467 179.223 176.870 -0.191 0.000 1.073 518 L CA 1.553 56.360 54.840 -0.055 0.000 0.748 518 L CB -1.001 41.188 42.059 0.217 0.000 0.891 518 L HN 0.085 nan 8.230 nan 0.000 0.431 519 V N 0.184 119.921 119.914 -0.296 0.000 2.287 519 V HA -0.362 3.757 4.120 -0.002 0.000 0.248 519 V C 2.654 178.617 176.094 -0.219 0.000 1.053 519 V CA 2.266 64.381 62.300 -0.308 0.000 1.027 519 V CB -0.841 30.690 31.823 -0.487 0.000 0.646 519 V HN 0.611 nan 8.190 nan 0.000 0.447 520 K N -0.095 120.168 120.400 -0.229 0.000 2.026 520 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 520 K C 2.367 178.856 176.600 -0.186 0.000 1.048 520 K CA 1.373 57.546 56.287 -0.190 0.000 0.929 520 K CB -0.193 32.192 32.500 -0.191 0.000 0.713 520 K HN 0.186 nan 8.250 nan 0.000 0.439 521 R N 0.754 121.112 120.500 -0.238 0.000 2.096 521 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 521 R C 2.394 178.594 176.300 -0.166 0.000 1.127 521 R CA 1.263 57.227 56.100 -0.226 0.000 0.968 521 R CB -0.756 29.359 30.300 -0.309 0.000 0.861 521 R HN 0.332 nan 8.270 nan 0.000 0.440 522 L N -0.546 120.584 121.223 -0.155 0.000 1.994 522 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 522 L C 2.595 179.419 176.870 -0.076 0.000 1.071 522 L CA 1.589 56.372 54.840 -0.095 0.000 0.745 522 L CB -1.033 40.986 42.059 -0.066 0.000 0.892 522 L HN 0.287 nan 8.230 nan 0.000 0.431 523 G N -0.317 108.431 108.800 -0.087 0.000 2.469 523 G HA2 -0.320 3.640 3.960 -0.002 0.000 0.219 523 G HA3 -0.320 3.640 3.960 -0.002 0.000 0.219 523 G C 1.683 176.545 174.900 -0.063 0.000 1.150 523 G CA 0.863 45.921 45.100 -0.070 0.000 0.763 523 G HN 0.491 nan 8.290 nan 0.000 0.561 524 A N -0.537 122.236 122.820 -0.079 0.000 2.125 524 A HA 0.214 4.533 4.320 -0.002 0.000 0.219 524 A C 2.002 179.554 177.584 -0.055 0.000 1.156 524 A CA 1.511 53.505 52.037 -0.071 0.000 0.671 524 A CB -0.141 18.805 19.000 -0.090 0.000 0.794 524 A HN 0.613 nan 8.150 nan 0.000 0.459 525 V N -1.251 118.633 119.914 -0.049 0.000 3.085 525 V HA 0.480 4.599 4.120 -0.002 0.000 0.345 525 V C 1.145 177.229 176.094 -0.017 0.000 1.397 525 V CA 0.968 63.250 62.300 -0.031 0.000 1.165 525 V CB -0.430 31.375 31.823 -0.029 0.000 1.153 525 V HN 1.170 nan 8.190 nan 0.000 0.495 526 G N 1.838 110.626 108.800 -0.020 0.000 2.175 526 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 526 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 526 G C 0.645 175.541 174.900 -0.007 0.000 0.982 526 G CA 0.327 45.421 45.100 -0.011 0.000 0.641 526 G HN 0.531 nan 8.290 nan 0.000 0.527 527 R N 0.577 121.068 120.500 -0.014 0.000 2.609 527 R HA 0.168 4.507 4.340 -0.002 0.000 0.326 527 R C 2.233 178.516 176.300 -0.029 0.000 1.090 527 R CA 0.281 56.372 56.100 -0.015 0.000 1.072 527 R CB 0.097 30.391 30.300 -0.009 0.000 1.330 527 R HN 0.574 nan 8.270 nan 0.000 0.572 528 Q N 0.886 120.669 119.800 -0.028 0.000 2.096 528 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 528 Q C 0.632 176.620 176.000 -0.021 0.000 0.982 528 Q CA 1.654 57.437 55.803 -0.032 0.000 0.850 528 Q CB -0.055 28.664 28.738 -0.032 0.000 0.901 528 Q HN 0.330 nan 8.270 nan 0.000 0.422 529 E N 1.019 121.212 120.200 -0.012 0.000 2.285 529 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 529 E C 1.792 178.391 176.600 -0.003 0.000 0.997 529 E CA 0.477 56.877 56.400 -0.000 0.000 0.845 529 E CB -0.230 29.476 29.700 0.009 0.000 0.782 529 E HN 0.218 nan 8.360 nan 0.000 0.491 530 L N 1.050 122.254 121.223 -0.033 0.000 2.416 530 L HA 0.149 4.488 4.340 -0.002 0.000 0.216 530 L C 2.142 178.943 176.870 -0.115 0.000 1.098 530 L CA 1.249 56.029 54.840 -0.100 0.000 0.840 530 L CB -1.790 40.145 42.059 -0.207 0.000 0.981 530 L HN 0.239 nan 8.230 nan 0.000 0.462 531 S N -0.273 115.391 115.700 -0.061 0.000 2.399 531 S HA -0.312 4.157 4.470 -0.002 0.000 0.235 531 S C 1.933 176.558 174.600 0.041 0.000 1.063 531 S CA 2.304 60.490 58.200 -0.023 0.000 1.070 531 S CB -1.122 62.062 63.200 -0.028 0.000 0.904 531 S HN 0.450 nan 8.310 nan 0.000 0.456 532 T N 1.761 116.356 114.554 0.069 0.000 2.821 532 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 532 T C 1.984 176.736 174.700 0.087 0.000 1.046 532 T CA 1.731 63.910 62.100 0.132 0.000 1.139 532 T CB -0.402 68.537 68.868 0.118 0.000 0.871 532 T HN 0.511 nan 8.240 nan 0.000 0.454 533 Q N 0.481 120.295 119.800 0.022 0.000 2.083 533 Q HA 0.192 4.531 4.340 -0.002 0.000 0.198 533 Q C 2.238 178.211 176.000 -0.046 0.000 0.969 533 Q CA 0.908 56.727 55.803 0.026 0.000 0.838 533 Q CB -0.404 28.351 28.738 0.028 0.000 0.900 533 Q HN 0.493 nan 8.270 nan 0.000 0.436 534 I N -0.093 120.356 120.570 -0.201 0.000 2.179 534 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 534 I C 2.224 178.349 176.117 0.013 0.000 1.088 534 I CA 1.305 62.498 61.300 -0.180 0.000 1.357 534 I CB -0.431 37.459 38.000 -0.182 0.000 1.051 534 I HN 0.197 nan 8.210 nan 0.000 0.409 535 V N -0.488 119.475 119.914 0.082 0.000 2.453 535 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 535 V C 2.271 178.423 176.094 0.095 0.000 1.048 535 V CA 1.405 63.770 62.300 0.108 0.000 1.049 535 V CB -0.110 31.829 31.823 0.194 0.000 0.672 535 V HN 0.198 nan 8.190 nan 0.000 0.457 536 V N 0.709 120.688 119.914 0.108 0.000 2.343 536 V HA -0.158 3.962 4.120 -0.002 0.000 0.247 536 V C 3.022 179.179 176.094 0.105 0.000 1.051 536 V CA 2.370 64.736 62.300 0.109 0.000 1.036 536 V CB -1.001 30.896 31.823 0.124 0.000 0.654 536 V HN 0.474 nan 8.190 nan 0.000 0.451 537 R N -0.230 120.338 120.500 0.114 0.000 2.081 537 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 537 R C 2.175 178.507 176.300 0.053 0.000 1.131 537 R CA 1.276 57.444 56.100 0.114 0.000 0.960 537 R CB -0.998 29.421 30.300 0.198 0.000 0.856 537 R HN 0.448 nan 8.270 nan 0.000 0.436 538 L N -0.034 121.202 121.223 0.023 0.000 2.131 538 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 538 L C 2.490 179.338 176.870 -0.036 0.000 1.092 538 L CA 1.128 55.943 54.840 -0.042 0.000 0.759 538 L CB -0.322 41.696 42.059 -0.068 0.000 0.903 538 L HN 0.148 nan 8.230 nan 0.000 0.435 539 M N -0.844 118.767 119.600 0.018 0.000 2.077 539 M HA -0.198 4.281 4.480 -0.002 0.000 0.261 539 M C 2.144 178.469 176.300 0.041 0.000 1.070 539 M CA 1.721 57.048 55.300 0.045 0.000 1.125 539 M CB -0.338 32.321 32.600 0.097 0.000 1.339 539 M HN 0.125 nan 8.290 nan 0.000 0.409 540 E N 0.465 120.697 120.200 0.054 0.000 2.160 540 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 540 E C 1.819 178.430 176.600 0.019 0.000 0.991 540 E CA 1.230 57.661 56.400 0.052 0.000 0.810 540 E CB -0.161 29.579 29.700 0.068 0.000 0.742 540 E HN 0.494 nan 8.360 nan 0.000 0.466 541 A N 0.077 122.892 122.820 -0.008 0.000 2.209 541 A HA 0.141 4.460 4.320 -0.002 0.000 0.212 541 A C 1.864 179.403 177.584 -0.075 0.000 1.158 541 A CA 0.921 52.932 52.037 -0.044 0.000 0.742 541 A CB -0.542 18.416 19.000 -0.069 0.000 0.790 541 A HN 0.356 nan 8.150 nan 0.000 0.472 542 G N -1.342 107.420 108.800 -0.064 0.000 2.168 542 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.263 542 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.263 542 G C 0.788 175.579 174.900 -0.182 0.000 0.977 542 G CA 0.674 45.726 45.100 -0.080 0.000 0.659 542 G HN 0.465 nan 8.290 nan 0.000 0.533 543 L N -0.952 120.106 121.223 -0.275 0.000 2.179 543 L HA 0.340 4.679 4.340 -0.002 0.000 0.208 543 L C 1.487 178.087 176.870 -0.450 0.000 1.096 543 L CA 0.753 55.253 54.840 -0.567 0.000 0.779 543 L CB -0.035 41.574 42.059 -0.750 0.000 0.922 543 L HN 0.240 nan 8.230 nan 0.000 0.443 544 L N -0.673 120.454 121.223 -0.161 0.000 2.329 544 L HA 0.412 4.752 4.340 -0.002 0.000 0.279 544 L C -0.602 176.323 176.870 0.091 0.000 1.014 544 L CA -0.333 54.518 54.840 0.018 0.000 0.814 544 L CB 1.938 43.969 42.059 -0.047 0.000 1.257 544 L HN -0.123 nan 8.230 nan 0.000 0.424 545 T N 1.088 115.752 114.554 0.184 0.000 2.824 545 T HA 0.589 4.938 4.350 -0.002 0.000 0.282 545 T C 0.072 174.829 174.700 0.096 0.000 0.993 545 T CA -0.635 61.508 62.100 0.071 0.000 0.967 545 T CB 1.817 70.700 68.868 0.025 0.000 0.960 545 T HN 0.706 nan 8.240 nan 0.000 0.441 546 G N 1.402 110.085 108.800 -0.194 0.000 2.388 546 G HA2 0.654 4.613 3.960 -0.002 0.000 0.330 546 G HA3 0.654 4.613 3.960 -0.002 0.000 0.330 546 G C -1.740 172.761 174.900 -0.665 0.000 1.142 546 G CA -0.521 44.383 45.100 -0.327 0.000 0.908 546 G HN 0.602 nan 8.290 nan 0.000 0.473 547 Y N 0.540 120.698 120.300 -0.237 0.000 2.462 547 Y HA 0.350 4.899 4.550 -0.002 0.000 0.346 547 Y C 0.153 175.941 175.900 -0.186 0.000 0.976 547 Y CA -0.946 57.043 58.100 -0.185 0.000 1.044 547 Y CB 2.255 40.642 38.460 -0.121 0.000 1.230 547 Y HN 0.734 nan 8.280 nan 0.000 0.455 548 D N 0.644 121.037 120.400 -0.012 0.000 2.478 548 D HA 0.371 5.010 4.640 -0.002 0.000 0.269 548 D C 1.015 177.308 176.300 -0.012 0.000 1.232 548 D CA -0.291 53.681 54.000 -0.045 0.000 1.059 548 D CB 0.664 41.425 40.800 -0.066 0.000 1.104 548 D HN 0.539 nan 8.370 nan 0.000 0.566 549 A N -0.743 122.063 122.820 -0.022 0.000 2.019 549 A HA -0.181 4.139 4.320 -0.002 0.000 0.219 549 A C 1.827 179.406 177.584 -0.009 0.000 1.164 549 A CA 1.338 53.367 52.037 -0.014 0.000 0.644 549 A CB -0.697 18.294 19.000 -0.015 0.000 0.805 549 A HN 0.498 nan 8.150 nan 0.000 0.449 550 Q N -1.502 118.294 119.800 -0.007 0.000 2.403 550 Q HA 0.346 4.685 4.340 -0.002 0.000 0.203 550 Q C 1.124 177.128 176.000 0.006 0.000 0.932 550 Q CA 0.752 56.553 55.803 -0.003 0.000 0.945 550 Q CB 0.198 28.934 28.738 -0.003 0.000 1.045 550 Q HN 0.879 nan 8.270 nan 0.000 0.511 551 G N -0.378 108.434 108.800 0.020 0.000 2.157 551 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.248 551 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.248 551 G C -0.243 174.729 174.900 0.119 0.000 0.979 551 G CA -0.275 44.848 45.100 0.037 0.000 0.650 551 G HN 0.188 nan 8.290 nan 0.000 0.529 552 E N 0.492 120.742 120.200 0.084 0.000 2.301 552 E HA 0.337 4.686 4.350 -0.002 0.000 0.275 552 E C 0.557 177.144 176.600 -0.021 0.000 1.030 552 E CA -0.612 55.822 56.400 0.058 0.000 0.852 552 E CB 1.319 31.020 29.700 0.003 0.000 1.060 552 E HN 0.403 nan 8.360 nan 0.000 0.401 553 K N 0.966 121.265 120.400 -0.169 0.000 2.414 553 K HA 0.100 4.419 4.320 -0.002 0.000 0.272 553 K C -0.739 175.406 176.600 -0.758 0.000 0.993 553 K CA -0.085 55.809 56.287 -0.654 0.000 0.964 553 K CB 0.553 32.604 32.500 -0.748 0.000 0.925 553 K HN 0.147 nan 8.250 nan 0.000 0.487 554 V N 5.817 125.269 119.914 -0.769 0.000 2.350 554 V HA 0.275 4.394 4.120 -0.002 0.000 0.285 554 V C -0.892 174.880 176.094 -0.537 0.000 1.014 554 V CA -0.727 61.245 62.300 -0.546 0.000 0.831 554 V CB 0.595 32.225 31.823 -0.320 0.000 1.000 554 V HN 0.540 nan 8.190 nan 0.000 0.433 555 F N 4.353 124.259 119.950 -0.072 0.000 2.424 555 F HA 0.568 5.094 4.527 -0.002 0.000 0.356 555 F C 0.250 176.039 175.800 -0.019 0.000 1.110 555 F CA -0.570 57.406 58.000 -0.039 0.000 1.161 555 F CB 1.266 40.253 39.000 -0.022 0.000 1.115 555 F HN 0.149 nan 8.300 nan 0.000 0.507 556 V N 4.069 124.083 119.914 0.167 0.000 2.540 556 V HA 0.519 4.638 4.120 -0.002 0.000 0.302 556 V C -0.776 175.409 176.094 0.151 0.000 1.035 556 V CA -0.748 61.621 62.300 0.117 0.000 0.873 556 V CB 1.914 33.772 31.823 0.058 0.000 0.992 556 V HN 0.767 nan 8.190 nan 0.000 0.428 557 Q N 2.895 122.802 119.800 0.178 0.000 2.268 557 Q HA 0.635 4.974 4.340 -0.002 0.000 0.266 557 Q C -0.268 175.920 176.000 0.314 0.000 1.006 557 Q CA -0.715 55.205 55.803 0.196 0.000 0.824 557 Q CB 2.207 31.039 28.738 0.157 0.000 1.306 557 Q HN 0.741 nan 8.270 nan 0.000 0.424 558 G N 0.884 109.871 108.800 0.311 0.000 4.222 558 G HA2 0.428 4.387 3.960 -0.002 0.000 0.301 558 G HA3 0.428 4.387 3.960 -0.002 0.000 0.301 558 G C 0.307 175.383 174.900 0.293 0.000 1.171 558 G CA 0.489 45.885 45.100 0.494 0.000 0.937 558 G HN 0.745 nan 8.290 nan 0.000 0.557 559 R N -1.097 119.489 120.500 0.143 0.000 2.271 559 R HA 0.934 5.273 4.340 -0.002 0.000 0.175 559 R C 1.277 177.499 176.300 -0.129 0.000 1.055 559 R CA 0.808 56.929 56.100 0.035 0.000 1.336 559 R CB -1.151 nan 30.300 nan 0.000 1.733 559 R HN 1.800 nan 8.270 nan 0.000 0.565 560 L N 0.156 121.291 121.223 -0.146 0.000 3.653 560 L HA 0.013 4.352 4.340 -0.002 0.000 0.421 560 L C -0.207 176.411 176.870 -0.421 0.000 1.226 560 L CA 0.652 55.336 54.840 -0.259 0.000 0.842 560 L CB -3.083 nan 42.059 nan 0.000 2.005 560 L HN 1.051 nan 8.230 nan 0.000 0.668 561 H N -1.113 117.867 119.070 -0.150 0.000 2.895 561 H HA 0.744 5.299 4.556 -0.002 0.000 0.373 561 H C 0.722 175.770 175.328 -0.467 0.000 1.174 561 H CA -0.294 55.625 56.048 -0.215 0.000 1.144 561 H CB 1.490 31.239 29.762 -0.021 0.000 1.793 561 H HN 0.630 nan 8.280 nan 0.000 0.551 562 F N -0.537 119.206 119.950 -0.345 0.000 2.765 562 F HA 0.446 4.973 4.527 -0.002 0.000 0.302 562 F C 0.945 176.580 175.800 -0.276 0.000 1.111 562 F CA 0.002 57.654 58.000 -0.580 0.000 1.359 562 F CB 0.349 38.822 39.000 -0.878 0.000 1.097 562 F HN 0.694 nan 8.300 nan 0.000 0.577 563 G N -0.142 108.581 108.800 -0.128 0.000 3.233 563 G HA2 0.410 4.369 3.960 -0.002 0.000 0.686 563 G HA3 0.410 4.369 3.960 -0.002 0.000 0.686 563 G C 0.346 175.082 174.900 -0.274 0.000 1.153 563 G CA -0.659 44.387 45.100 -0.089 0.000 0.853 563 G HN 1.240 nan 8.290 nan 0.000 0.582 564 G N -1.171 107.350 108.800 -0.466 0.000 2.179 564 G HA2 0.083 4.042 3.960 -0.002 0.000 0.260 564 G HA3 0.083 4.042 3.960 -0.002 0.000 0.260 564 G C 0.465 175.028 174.900 -0.562 0.000 0.977 564 G CA 0.935 45.464 45.100 -0.951 0.000 0.641 564 G HN 1.973 nan 8.290 nan 0.000 0.533 565 V N 0.006 119.667 119.914 -0.422 0.000 2.735 565 V HA 0.896 5.015 4.120 -0.002 0.000 0.310 565 V C 1.113 176.916 176.094 -0.486 0.000 1.061 565 V CA 0.230 62.272 62.300 -0.431 0.000 0.913 565 V CB 1.193 32.847 31.823 -0.282 0.000 1.005 565 V HN 2.068 nan 8.190 nan 0.000 0.428 566 G N 0.000 108.497 108.800 -0.505 0.000 5.446 566 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 566 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 566 G CA 0.000 44.752 45.100 -0.581 0.000 0.502 566 G HN 0.000 nan 8.290 nan 0.000 0.925