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 3fhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETMTVTATG NARSSFEAPM MVSVIDTSAP ENQTATSATD LLRHVPGITL DATA SEQUENCE DGTGRTNGQD INMRGYDHRG VLVLVDGIRQ GTDTGHLNGT FLDPALIKRV DATA SEQUENCE EIVRGPSALL YGSGALGGVI SYDTVDAKDL LQEGQSSGFR VFGTGGTGDH DATA SEQUENCE SLGLGASAFG RTENLDGIVA WSSRDRGDLR QSNGETAPND ESINNMLAKG DATA SEQUENCE TWQIDSAQSL SGLVRYYNND AREPKNPQTV EASESSNPMV DRSTIQRDAQ DATA SEQUENCE LSYKLAPQGN DWLNADAKIY WSEVRINAQX XXXXXEYREQ ITKGARLENR DATA SEQUENCE STLFADSFAS HLLTYGGEYY RQEQGSHXXX XXXXXXXTTG FPQAKIDFSS DATA SEQUENCE GWLQDEITLR DLPITLLGGT RYDSYRGSSD GYKDVDADKW SSRAGMTINP DATA SEQUENCE TNWLMLFGSY AQAFRAPTMG EMYNDSKHFS IGRFYTNYWV PNPNLRPETN DATA SEQUENCE ETQEYGFGLR FDDLMLSNDA LEFKASYFDT KAKDYISTTV DFAAATTMSY DATA SEQUENCE NVPNAKIWGW DVMTKYTTDL FSLDVAYNRT RGKDTDTGEY ISSINPDTVT DATA SEQUENCE STLNIPIAHS GFSVGWVGTF ADRSTHISXX XSKQPGYGVN DFYVSYQGQQ DATA SEQUENCE ALKGMTTTLV LGNAFDKEYW SPQGIPQDGR NGKIFVSYQW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.684 174.700 -0.027 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 2 E N 1.423 121.609 120.200 -0.023 0.000 2.417 2 E HA 0.221 4.569 4.350 -0.004 0.000 0.261 2 E C -0.005 176.583 176.600 -0.019 0.000 1.000 2 E CA 0.037 56.425 56.400 -0.020 0.000 0.919 2 E CB 0.580 30.273 29.700 -0.011 0.000 0.955 2 E HN 0.583 nan 8.360 nan 0.000 0.455 3 T N 5.911 120.455 114.554 -0.017 0.000 2.751 3 T HA 0.159 4.507 4.350 -0.004 0.000 0.290 3 T C 0.220 174.907 174.700 -0.021 0.000 0.919 3 T CA -0.719 61.367 62.100 -0.023 0.000 1.136 3 T CB 0.139 68.991 68.868 -0.026 0.000 0.875 3 T HN 0.376 nan 8.240 nan 0.000 0.532 4 M N 3.685 123.265 119.600 -0.033 0.000 2.359 4 M HA 0.374 4.852 4.480 -0.004 0.000 0.322 4 M C 0.544 176.813 176.300 -0.050 0.000 1.166 4 M CA -0.554 54.724 55.300 -0.035 0.000 1.067 4 M CB 1.372 33.951 32.600 -0.035 0.000 1.523 4 M HN 0.653 nan 8.290 nan 0.000 0.467 5 T N 0.829 115.351 114.554 -0.053 0.000 2.841 5 T HA 0.579 4.927 4.350 -0.004 0.000 0.285 5 T C 0.452 175.119 174.700 -0.056 0.000 0.991 5 T CA -0.553 61.508 62.100 -0.067 0.000 0.966 5 T CB 0.944 69.764 68.868 -0.081 0.000 0.962 5 T HN 0.387 nan 8.240 nan 0.000 0.438 6 V N 3.667 123.547 119.914 -0.058 0.000 3.048 6 V HA 0.075 4.193 4.120 -0.004 0.000 0.241 6 V C 2.683 178.761 176.094 -0.028 0.000 1.129 6 V CA 1.206 63.480 62.300 -0.042 0.000 1.128 6 V CB 0.000 31.797 31.823 -0.043 0.000 0.849 6 V HN 0.995 nan 8.190 nan 0.000 0.475 7 T N -1.263 113.267 114.554 -0.041 0.000 3.088 7 T HA 0.135 4.483 4.350 -0.004 0.000 0.259 7 T C 1.729 176.449 174.700 0.032 0.000 1.122 7 T CA 1.150 63.246 62.100 -0.006 0.000 1.095 7 T CB 0.142 68.949 68.868 -0.102 0.000 0.930 7 T HN 0.354 nan 8.240 nan 0.000 0.508 8 A N 1.999 124.805 122.820 -0.023 0.000 1.897 8 A HA 0.120 4.437 4.320 -0.004 0.000 0.215 8 A C 2.473 180.055 177.584 -0.004 0.000 1.181 8 A CA 1.674 53.694 52.037 -0.028 0.000 0.620 8 A CB -0.713 18.239 19.000 -0.079 0.000 0.821 8 A HN 0.706 nan 8.150 nan 0.000 0.443 9 T N -6.549 107.996 114.554 -0.016 0.000 3.058 9 T HA 0.455 4.802 4.350 -0.004 0.000 0.278 9 T C 1.301 175.983 174.700 -0.029 0.000 0.974 9 T CA 1.000 63.086 62.100 -0.023 0.000 0.893 9 T CB 0.472 69.327 68.868 -0.021 0.000 1.138 9 T HN 1.732 nan 8.240 nan 0.000 0.529 10 G N 1.856 110.644 108.800 -0.020 0.000 2.304 10 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.252 10 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.252 10 G C -0.208 174.681 174.900 -0.018 0.000 1.014 10 G CA 0.072 45.156 45.100 -0.026 0.000 0.619 10 G HN 0.749 nan 8.290 nan 0.000 0.525 11 N N 0.554 119.243 118.700 -0.017 0.000 2.314 11 N HA 0.658 5.395 4.740 -0.004 0.000 0.294 11 N C 0.050 175.546 175.510 -0.023 0.000 1.029 11 N CA -0.024 53.015 53.050 -0.018 0.000 0.845 11 N CB 1.830 40.310 38.487 -0.012 0.000 1.321 11 N HN 0.755 nan 8.380 nan 0.000 0.481 12 A N 2.556 125.360 122.820 -0.026 0.000 2.583 12 A HA 0.137 4.455 4.320 -0.004 0.000 0.249 12 A C 0.388 177.955 177.584 -0.027 0.000 1.035 12 A CA 0.556 52.575 52.037 -0.029 0.000 0.777 12 A CB -0.385 18.598 19.000 -0.028 0.000 0.942 12 A HN 0.878 nan 8.150 nan 0.000 0.516 13 R N 1.350 121.831 120.500 -0.031 0.000 2.692 13 R HA 0.563 4.900 4.340 -0.004 0.000 0.269 13 R C -0.416 175.869 176.300 -0.026 0.000 1.030 13 R CA -0.127 55.956 56.100 -0.028 0.000 0.882 13 R CB 0.625 30.906 30.300 -0.032 0.000 1.250 13 R HN 0.690 nan 8.270 nan 0.000 0.465 14 S N 1.127 116.820 115.700 -0.011 0.000 2.784 14 S HA -0.105 4.362 4.470 -0.004 0.000 0.322 14 S C 1.215 175.809 174.600 -0.009 0.000 1.234 14 S CA 0.587 58.793 58.200 0.010 0.000 1.064 14 S CB 0.500 63.728 63.200 0.045 0.000 0.787 14 S HN 0.719 nan 8.310 nan 0.000 0.506 15 S N 5.038 120.735 115.700 -0.005 0.000 2.353 15 S HA -0.172 4.295 4.470 -0.004 0.000 0.222 15 S C 1.514 176.098 174.600 -0.026 0.000 1.035 15 S CA 1.716 59.896 58.200 -0.033 0.000 1.025 15 S CB -0.784 62.399 63.200 -0.029 0.000 0.902 15 S HN 0.882 nan 8.310 nan 0.000 0.440 16 F N 2.127 122.025 119.950 -0.086 0.000 2.065 16 F HA -0.070 4.455 4.527 -0.004 0.000 0.298 16 F C 2.220 177.964 175.800 -0.093 0.000 1.112 16 F CA 2.237 60.189 58.000 -0.079 0.000 1.212 16 F CB -0.543 38.433 39.000 -0.041 0.000 0.975 16 F HN 0.313 nan 8.300 nan 0.000 0.476 17 E N 0.694 120.873 120.200 -0.035 0.000 2.515 17 E HA 0.062 4.409 4.350 -0.004 0.000 0.201 17 E C 0.361 176.839 176.600 -0.204 0.000 1.071 17 E CA 0.054 56.378 56.400 -0.127 0.000 0.880 17 E CB -0.261 29.453 29.700 0.024 0.000 0.828 17 E HN 0.389 nan 8.360 nan 0.000 0.540 18 A N 2.209 124.869 122.820 -0.267 0.000 2.354 18 A HA 0.235 4.553 4.320 -0.004 0.000 0.269 18 A C -2.032 175.256 177.584 -0.493 0.000 1.109 18 A CA -1.348 50.517 52.037 -0.286 0.000 0.800 18 A CB 0.192 19.050 19.000 -0.237 0.000 1.045 18 A HN -0.081 nan 8.150 nan 0.000 0.489 19 P HA 0.114 nan 4.420 nan 0.000 0.237 19 P C -0.694 176.277 177.300 -0.548 0.000 1.723 19 P CA 0.520 63.346 63.100 -0.456 0.000 0.882 19 P CB -0.638 31.041 31.700 -0.034 0.000 1.810 20 M N -2.684 116.454 119.600 -0.768 0.000 2.895 20 M HA 0.417 4.895 4.480 -0.004 0.000 0.271 20 M C -1.565 174.469 176.300 -0.442 0.000 1.174 20 M CA -1.051 53.970 55.300 -0.466 0.000 0.816 20 M CB 1.110 33.572 32.600 -0.230 0.000 1.647 20 M HN -0.351 nan 8.290 nan 0.000 0.506 21 M N 2.708 122.162 119.600 -0.245 0.000 2.094 21 M HA 0.571 5.048 4.480 -0.004 0.000 0.348 21 M C -0.805 175.393 176.300 -0.171 0.000 1.267 21 M CA -0.427 54.762 55.300 -0.184 0.000 1.125 21 M CB 0.151 32.696 32.600 -0.092 0.000 1.527 21 M HN 0.536 nan 8.290 nan 0.000 0.447 22 V N 2.432 122.246 119.914 -0.166 0.000 2.715 22 V HA 0.654 4.772 4.120 -0.004 0.000 0.310 22 V C -0.040 175.981 176.094 -0.122 0.000 1.054 22 V CA -0.616 61.594 62.300 -0.148 0.000 0.928 22 V CB 2.433 34.169 31.823 -0.146 0.000 1.007 22 V HN 0.874 nan 8.190 nan 0.000 0.437 23 S N 2.051 117.674 115.700 -0.127 0.000 2.561 23 S HA 0.596 5.064 4.470 -0.004 0.000 0.303 23 S C -0.705 173.820 174.600 -0.126 0.000 1.110 23 S CA -0.600 57.534 58.200 -0.110 0.000 1.034 23 S CB 1.815 64.952 63.200 -0.105 0.000 1.010 23 S HN 0.421 nan 8.310 nan 0.000 0.482 24 V N 4.222 124.072 119.914 -0.108 0.000 2.333 24 V HA 0.335 4.452 4.120 -0.004 0.000 0.274 24 V C 0.006 176.031 176.094 -0.116 0.000 1.028 24 V CA -0.499 61.729 62.300 -0.120 0.000 0.851 24 V CB 0.445 32.208 31.823 -0.099 0.000 1.000 24 V HN 0.813 nan 8.190 nan 0.000 0.456 25 I N 5.266 125.751 120.570 -0.142 0.000 2.471 25 I HA 0.168 4.336 4.170 -0.004 0.000 0.286 25 I C 0.286 176.327 176.117 -0.128 0.000 1.079 25 I CA 0.026 61.247 61.300 -0.132 0.000 1.398 25 I CB 0.875 38.780 38.000 -0.158 0.000 1.403 25 I HN 0.671 nan 8.210 nan 0.000 0.530 26 D N 4.862 125.195 120.400 -0.111 0.000 2.232 26 D HA 0.076 4.713 4.640 -0.004 0.000 0.242 26 D C 0.779 177.000 176.300 -0.131 0.000 1.093 26 D CA -0.570 53.362 54.000 -0.114 0.000 0.845 26 D CB 1.729 42.469 40.800 -0.099 0.000 1.124 26 D HN 0.621 nan 8.370 nan 0.000 0.467 27 T N -0.191 114.280 114.554 -0.139 0.000 3.100 27 T HA -0.040 4.308 4.350 -0.004 0.000 0.253 27 T C 1.431 176.007 174.700 -0.207 0.000 1.118 27 T CA 0.632 62.635 62.100 -0.161 0.000 1.058 27 T CB -0.263 68.520 68.868 -0.142 0.000 0.953 27 T HN 0.349 nan 8.240 nan 0.000 0.515 28 S N 1.132 116.719 115.700 -0.188 0.000 2.501 28 S HA 0.521 4.989 4.470 -0.004 0.000 0.220 28 S C 1.220 175.683 174.600 -0.227 0.000 0.997 28 S CA -0.169 57.905 58.200 -0.211 0.000 0.919 28 S CB -0.386 62.722 63.200 -0.153 0.000 0.778 28 S HN 0.736 nan 8.310 nan 0.000 0.523 29 A N 3.204 125.901 122.820 -0.205 0.000 2.531 29 A HA 0.376 4.694 4.320 -0.004 0.000 0.236 29 A C -1.012 176.380 177.584 -0.320 0.000 1.062 29 A CA -1.073 50.832 52.037 -0.221 0.000 0.760 29 A CB -0.185 18.713 19.000 -0.170 0.000 0.995 29 A HN 0.205 nan 8.150 nan 0.000 0.501 30 P HA -0.205 nan 4.420 nan 0.000 0.217 30 P C 0.798 177.799 177.300 -0.499 0.000 1.148 30 P CA 1.878 64.618 63.100 -0.600 0.000 0.828 30 P CB 0.040 31.026 31.700 -1.189 0.000 0.783 31 E N -1.116 118.832 120.200 -0.420 0.000 2.265 31 E HA -0.133 4.215 4.350 -0.004 0.000 0.196 31 E C 1.210 177.739 176.600 -0.118 0.000 0.996 31 E CA 0.890 57.190 56.400 -0.166 0.000 0.832 31 E CB -0.562 29.102 29.700 -0.060 0.000 0.756 31 E HN 0.337 nan 8.360 nan 0.000 0.491 32 N N 0.033 118.617 118.700 -0.193 0.000 2.181 32 N HA 0.031 4.769 4.740 -0.004 0.000 0.207 32 N C 1.093 176.439 175.510 -0.273 0.000 1.182 32 N CA 0.130 53.069 53.050 -0.187 0.000 0.893 32 N CB 0.476 38.864 38.487 -0.165 0.000 1.032 32 N HN 0.221 nan 8.380 nan 0.000 0.513 33 Q N 0.193 119.758 119.800 -0.392 0.000 2.291 33 Q HA -0.018 4.320 4.340 -0.004 0.000 0.205 33 Q C 0.965 176.650 176.000 -0.525 0.000 0.970 33 Q CA 1.359 56.741 55.803 -0.700 0.000 0.876 33 Q CB -0.163 27.958 28.738 -1.028 0.000 0.935 33 Q HN 0.347 nan 8.270 nan 0.000 0.455 34 T N -2.644 111.775 114.554 -0.225 0.000 3.105 34 T HA 0.493 4.840 4.350 -0.004 0.000 0.253 34 T C 0.608 175.290 174.700 -0.031 0.000 1.047 34 T CA -0.061 62.018 62.100 -0.036 0.000 0.944 34 T CB 0.293 69.179 68.868 0.030 0.000 1.016 34 T HN 0.183 nan 8.240 nan 0.000 0.544 35 A N 1.896 124.664 122.820 -0.086 0.000 2.498 35 A HA 0.471 4.788 4.320 -0.004 0.000 0.239 35 A C 1.551 179.117 177.584 -0.029 0.000 1.068 35 A CA 0.283 52.279 52.037 -0.068 0.000 0.766 35 A CB 0.187 19.131 19.000 -0.093 0.000 1.003 35 A HN 0.554 nan 8.150 nan 0.000 0.497 36 T N -1.528 113.016 114.554 -0.016 0.000 2.969 36 T HA 0.297 4.645 4.350 -0.004 0.000 0.250 36 T C 0.665 175.373 174.700 0.013 0.000 1.021 36 T CA 0.647 62.754 62.100 0.012 0.000 1.003 36 T CB -0.372 68.508 68.868 0.020 0.000 1.040 36 T HN 1.164 nan 8.240 nan 0.000 0.492 37 S N -0.096 115.597 115.700 -0.012 0.000 2.671 37 S HA 0.827 5.295 4.470 -0.004 0.000 0.299 37 S C 1.442 176.011 174.600 -0.052 0.000 1.116 37 S CA -0.450 57.738 58.200 -0.019 0.000 0.912 37 S CB 1.407 64.592 63.200 -0.024 0.000 1.130 37 S HN 0.242 nan 8.310 nan 0.000 0.501 38 A N 1.174 123.929 122.820 -0.108 0.000 1.940 38 A HA -0.058 4.259 4.320 -0.004 0.000 0.219 38 A C 2.173 179.750 177.584 -0.012 0.000 1.176 38 A CA 2.359 54.306 52.037 -0.150 0.000 0.631 38 A CB -1.812 16.895 19.000 -0.488 0.000 0.814 38 A HN 1.224 nan 8.150 nan 0.000 0.446 39 T N -3.420 111.092 114.554 -0.071 0.000 3.067 39 T HA -0.019 4.329 4.350 -0.004 0.000 0.261 39 T C 1.243 175.911 174.700 -0.053 0.000 1.110 39 T CA 1.191 63.267 62.100 -0.040 0.000 1.113 39 T CB -0.304 68.508 68.868 -0.093 0.000 0.917 39 T HN 0.318 nan 8.240 nan 0.000 0.499 40 D N 1.676 122.036 120.400 -0.066 0.000 2.149 40 D HA -0.021 4.616 4.640 -0.004 0.000 0.198 40 D C 1.828 178.055 176.300 -0.121 0.000 0.990 40 D CA 0.756 54.696 54.000 -0.100 0.000 0.839 40 D CB -0.419 40.328 40.800 -0.088 0.000 0.948 40 D HN 0.366 nan 8.370 nan 0.000 0.460 41 L N -0.176 121.003 121.223 -0.073 0.000 2.349 41 L HA -0.142 4.196 4.340 -0.004 0.000 0.220 41 L C 1.564 178.368 176.870 -0.110 0.000 1.130 41 L CA 0.589 55.378 54.840 -0.085 0.000 0.791 41 L CB -0.302 41.733 42.059 -0.041 0.000 0.918 41 L HN 0.165 nan 8.230 nan 0.000 0.444 42 L N -1.563 119.599 121.223 -0.103 0.000 2.607 42 L HA 0.101 4.439 4.340 -0.004 0.000 0.228 42 L C 2.231 179.031 176.870 -0.117 0.000 1.123 42 L CA -0.126 54.651 54.840 -0.106 0.000 0.890 42 L CB -0.260 41.747 42.059 -0.086 0.000 1.103 42 L HN 0.087 nan 8.230 nan 0.000 0.468 43 R N -0.264 120.123 120.500 -0.187 0.000 2.235 43 R HA -0.029 4.309 4.340 -0.004 0.000 0.213 43 R C 0.456 176.622 176.300 -0.224 0.000 1.059 43 R CA 0.889 56.838 56.100 -0.251 0.000 0.997 43 R CB -0.115 29.952 30.300 -0.389 0.000 0.884 43 R HN 0.545 nan 8.270 nan 0.000 0.462 44 H N -0.621 118.411 119.070 -0.063 0.000 2.490 44 H HA 0.170 4.724 4.556 -0.004 0.000 0.285 44 H C -0.724 174.562 175.328 -0.069 0.000 1.127 44 H CA -0.429 55.575 56.048 -0.074 0.000 0.993 44 H CB 1.041 30.743 29.762 -0.099 0.000 1.653 44 H HN -0.139 nan 8.280 nan 0.000 0.557 45 V N 0.538 120.472 119.914 0.034 0.000 2.380 45 V HA 0.396 4.514 4.120 -0.004 0.000 0.286 45 V C -2.872 173.214 176.094 -0.013 0.000 1.015 45 V CA -2.701 59.597 62.300 -0.004 0.000 0.834 45 V CB 1.540 33.337 31.823 -0.043 0.000 1.009 45 V HN 0.045 nan 8.190 nan 0.000 0.428 46 P HA 0.229 nan 4.420 nan 0.000 0.259 46 P C 1.043 178.313 177.300 -0.050 0.000 1.163 46 P CA 2.041 65.125 63.100 -0.026 0.000 0.760 46 P CB 0.510 32.191 31.700 -0.032 0.000 0.762 47 G N 2.592 111.361 108.800 -0.051 0.000 2.176 47 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.232 47 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.232 47 G C 0.046 174.911 174.900 -0.058 0.000 0.986 47 G CA -0.451 44.615 45.100 -0.057 0.000 0.643 47 G HN 0.506 nan 8.290 nan 0.000 0.522 48 I N 1.381 121.922 120.570 -0.048 0.000 2.404 48 I HA 0.615 4.783 4.170 -0.004 0.000 0.293 48 I C 0.006 176.108 176.117 -0.025 0.000 0.992 48 I CA -0.484 60.787 61.300 -0.049 0.000 1.149 48 I CB 2.215 40.177 38.000 -0.063 0.000 1.315 48 I HN 0.117 nan 8.210 nan 0.000 0.446 49 T N 6.853 121.395 114.554 -0.020 0.000 2.921 49 T HA 0.616 4.964 4.350 -0.004 0.000 0.297 49 T C -1.158 173.536 174.700 -0.009 0.000 1.013 49 T CA -0.446 61.653 62.100 -0.001 0.000 0.990 49 T CB 1.032 69.910 68.868 0.016 0.000 1.023 49 T HN 0.228 nan 8.240 nan 0.000 0.447 50 L N 4.657 125.873 121.223 -0.012 0.000 2.309 50 L HA 0.487 4.824 4.340 -0.004 0.000 0.282 50 L C 0.773 177.636 176.870 -0.012 0.000 1.036 50 L CA -0.238 54.587 54.840 -0.026 0.000 0.806 50 L CB 1.734 43.766 42.059 -0.044 0.000 1.220 50 L HN 0.840 nan 8.230 nan 0.000 0.429 51 D N -0.313 120.080 120.400 -0.012 0.000 2.395 51 D HA 0.173 4.811 4.640 -0.004 0.000 0.213 51 D C 0.978 177.279 176.300 0.002 0.000 1.110 51 D CA 0.089 54.092 54.000 0.006 0.000 0.835 51 D CB 0.340 41.156 40.800 0.027 0.000 0.965 51 D HN 0.463 nan 8.370 nan 0.000 0.505 52 G N 0.191 108.980 108.800 -0.017 0.000 3.311 52 G HA2 0.460 4.418 3.960 -0.004 0.000 0.169 52 G HA3 0.460 4.418 3.960 -0.004 0.000 0.169 52 G C 0.385 175.276 174.900 -0.014 0.000 1.852 52 G CA 0.743 45.837 45.100 -0.010 0.000 1.010 52 G HN 0.418 nan 8.290 nan 0.000 0.530 53 T N -4.738 109.803 114.554 -0.021 0.000 2.626 53 T HA 0.514 4.862 4.350 -0.004 0.000 0.279 53 T C 1.486 176.165 174.700 -0.034 0.000 0.983 53 T CA 0.588 62.670 62.100 -0.030 0.000 1.059 53 T CB 1.150 70.005 68.868 -0.021 0.000 1.396 53 T HN 0.771 nan 8.240 nan 0.000 0.519 54 G N -0.195 108.584 108.800 -0.035 0.000 2.559 54 G HA2 0.064 4.022 3.960 -0.004 0.000 0.216 54 G HA3 0.064 4.022 3.960 -0.004 0.000 0.216 54 G C 0.677 175.571 174.900 -0.010 0.000 1.126 54 G CA -0.042 45.041 45.100 -0.029 0.000 0.778 54 G HN 0.684 nan 8.290 nan 0.000 0.543 55 R N -0.238 120.261 120.500 -0.001 0.000 2.679 55 R HA 0.330 4.668 4.340 -0.004 0.000 0.269 55 R C 1.428 177.745 176.300 0.028 0.000 1.076 55 R CA 0.306 56.417 56.100 0.018 0.000 1.160 55 R CB 0.424 30.736 30.300 0.019 0.000 1.054 55 R HN 0.040 nan 8.270 nan 0.000 0.507 56 T N 0.246 114.840 114.554 0.067 0.000 2.896 56 T HA -0.068 4.279 4.350 -0.004 0.000 0.263 56 T C 0.314 175.091 174.700 0.128 0.000 1.050 56 T CA 0.847 63.010 62.100 0.105 0.000 1.140 56 T CB -0.133 68.863 68.868 0.213 0.000 0.877 56 T HN 0.526 nan 8.240 nan 0.000 0.457 57 N N 1.073 119.863 118.700 0.150 0.000 2.420 57 N HA 0.449 5.186 4.740 -0.004 0.000 0.262 57 N C 1.003 176.544 175.510 0.051 0.000 1.144 57 N CA 0.552 53.687 53.050 0.141 0.000 0.952 57 N CB 0.716 39.268 38.487 0.107 0.000 1.081 57 N HN 0.387 nan 8.380 nan 0.000 0.480 58 G N 1.606 110.409 108.800 0.006 0.000 2.231 58 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.206 58 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.206 58 G C 0.160 175.022 174.900 -0.063 0.000 0.996 58 G CA -0.563 44.527 45.100 -0.018 0.000 0.645 58 G HN 0.559 nan 8.290 nan 0.000 0.498 59 Q N 1.776 121.525 119.800 -0.085 0.000 2.962 59 Q HA 0.231 4.569 4.340 -0.004 0.000 0.251 59 Q C -0.742 175.161 176.000 -0.161 0.000 1.380 59 Q CA -0.018 55.720 55.803 -0.109 0.000 0.926 59 Q CB 0.047 28.723 28.738 -0.104 0.000 1.704 59 Q HN 0.343 nan 8.270 nan 0.000 0.563 60 D N 1.200 121.508 120.400 -0.154 0.000 2.255 60 D HA 0.263 4.901 4.640 -0.004 0.000 0.249 60 D C 0.024 176.287 176.300 -0.061 0.000 1.078 60 D CA -0.291 53.611 54.000 -0.163 0.000 0.896 60 D CB 1.191 41.817 40.800 -0.289 0.000 1.194 60 D HN 0.295 nan 8.370 nan 0.000 0.429 61 I N 2.422 122.969 120.570 -0.038 0.000 2.428 61 I HA 0.117 4.284 4.170 -0.004 0.000 0.289 61 I C 0.575 176.696 176.117 0.007 0.000 1.019 61 I CA -0.225 61.059 61.300 -0.026 0.000 1.351 61 I CB 0.555 38.525 38.000 -0.050 0.000 1.412 61 I HN 0.031 nan 8.210 nan 0.000 0.513 62 N N 8.294 126.990 118.700 -0.008 0.000 2.314 62 N HA 0.605 5.343 4.740 -0.004 0.000 0.294 62 N C -1.128 174.364 175.510 -0.030 0.000 1.029 62 N CA -0.611 52.436 53.050 -0.005 0.000 0.845 62 N CB 2.708 41.194 38.487 -0.001 0.000 1.321 62 N HN 0.498 nan 8.380 nan 0.000 0.481 63 M N 1.533 121.116 119.600 -0.029 0.000 2.414 63 M HA 0.239 4.717 4.480 -0.004 0.000 0.287 63 M C -0.760 175.509 176.300 -0.052 0.000 1.181 63 M CA -0.373 54.889 55.300 -0.064 0.000 0.933 63 M CB 1.439 33.979 32.600 -0.100 0.000 1.732 63 M HN 0.470 nan 8.290 nan 0.000 0.486 64 R N 2.026 122.453 120.500 -0.122 0.000 3.758 64 R HA -0.178 4.160 4.340 -0.004 0.000 0.299 64 R C 0.463 176.722 176.300 -0.067 0.000 1.182 64 R CA 1.335 57.316 56.100 -0.198 0.000 0.809 64 R CB -2.460 27.661 30.300 -0.298 0.000 1.249 64 R HN 1.397 nan 8.270 nan 0.000 0.497 65 G N -1.726 107.009 108.800 -0.108 0.000 2.141 65 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.231 65 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.231 65 G C -0.350 174.224 174.900 -0.543 0.000 0.984 65 G CA 0.370 45.293 45.100 -0.295 0.000 0.660 65 G HN 0.360 nan 8.290 nan 0.000 0.525 66 Y N 0.774 121.004 120.300 -0.117 0.000 2.477 66 Y HA 0.528 5.076 4.550 -0.004 0.000 0.347 66 Y C 0.398 176.234 175.900 -0.106 0.000 0.981 66 Y CA -0.616 57.410 58.100 -0.123 0.000 1.033 66 Y CB 1.573 39.946 38.460 -0.146 0.000 1.245 66 Y HN 0.252 nan 8.280 nan 0.000 0.455 67 D N -0.234 120.194 120.400 0.046 0.000 2.478 67 D HA -0.007 4.630 4.640 -0.004 0.000 0.269 67 D C 1.378 177.648 176.300 -0.049 0.000 1.232 67 D CA -0.127 53.883 54.000 0.017 0.000 1.059 67 D CB 0.031 40.843 40.800 0.021 0.000 1.104 67 D HN 0.763 nan 8.370 nan 0.000 0.566 68 H N -0.216 118.828 119.070 -0.042 0.000 2.426 68 H HA -0.116 4.438 4.556 -0.004 0.000 0.298 68 H C 1.441 176.712 175.328 -0.095 0.000 1.107 68 H CA 1.350 57.348 56.048 -0.082 0.000 1.298 68 H CB -0.318 29.387 29.762 -0.095 0.000 1.377 68 H HN 0.329 nan 8.280 nan 0.000 0.519 69 R N 0.435 120.497 120.500 -0.731 0.000 2.200 69 R HA -0.031 4.307 4.340 -0.004 0.000 0.234 69 R C 2.258 178.394 176.300 -0.274 0.000 1.127 69 R CA 1.219 57.050 56.100 -0.448 0.000 0.989 69 R CB -0.008 30.060 30.300 -0.387 0.000 0.869 69 R HN 0.570 nan 8.270 nan 0.000 0.459 70 G N -1.274 107.388 108.800 -0.229 0.000 3.274 70 G HA2 0.221 4.178 3.960 -0.004 0.000 0.250 70 G HA3 0.221 4.178 3.960 -0.004 0.000 0.250 70 G C -0.475 174.213 174.900 -0.354 0.000 1.024 70 G CA -0.234 44.679 45.100 -0.312 0.000 0.840 70 G HN -0.011 nan 8.290 nan 0.000 0.522 71 V N 1.831 121.607 119.914 -0.230 0.000 2.444 71 V HA 0.413 4.531 4.120 -0.004 0.000 0.294 71 V C -0.200 175.762 176.094 -0.221 0.000 1.022 71 V CA -0.823 61.346 62.300 -0.218 0.000 0.850 71 V CB 2.079 33.820 31.823 -0.136 0.000 0.992 71 V HN 0.157 nan 8.190 nan 0.000 0.426 72 L N 5.353 126.414 121.223 -0.269 0.000 2.349 72 L HA 0.566 4.904 4.340 -0.004 0.000 0.275 72 L C -0.654 176.062 176.870 -0.257 0.000 1.115 72 L CA -0.179 54.490 54.840 -0.285 0.000 0.820 72 L CB 1.638 43.483 42.059 -0.357 0.000 1.135 72 L HN 0.426 nan 8.230 nan 0.000 0.445 73 V N 5.813 125.591 119.914 -0.227 0.000 2.555 73 V HA 0.474 4.592 4.120 -0.004 0.000 0.302 73 V C -0.100 175.869 176.094 -0.208 0.000 1.038 73 V CA -0.579 61.614 62.300 -0.179 0.000 0.887 73 V CB 1.945 33.684 31.823 -0.141 0.000 0.991 73 V HN 0.557 nan 8.190 nan 0.000 0.434 74 L N 4.608 125.732 121.223 -0.165 0.000 2.362 74 L HA 0.765 5.103 4.340 -0.004 0.000 0.271 74 L C -0.966 175.855 176.870 -0.082 0.000 1.002 74 L CA -0.918 53.813 54.840 -0.181 0.000 0.818 74 L CB 2.246 44.155 42.059 -0.250 0.000 1.298 74 L HN 0.313 nan 8.230 nan 0.000 0.420 75 V N 1.005 120.837 119.914 -0.138 0.000 2.531 75 V HA 0.244 4.362 4.120 -0.004 0.000 0.301 75 V C -0.536 175.493 176.094 -0.109 0.000 1.034 75 V CA -0.634 61.604 62.300 -0.102 0.000 0.865 75 V CB 1.624 33.352 31.823 -0.158 0.000 0.995 75 V HN 0.830 nan 8.190 nan 0.000 0.424 76 D N 4.327 124.687 120.400 -0.066 0.000 2.706 76 D HA -0.211 4.427 4.640 -0.004 0.000 0.230 76 D C 1.306 177.544 176.300 -0.103 0.000 1.184 76 D CA 1.719 55.682 54.000 -0.063 0.000 0.628 76 D CB -0.883 39.896 40.800 -0.035 0.000 1.019 76 D HN 1.459 nan 8.370 nan 0.000 0.415 77 G N -1.126 107.599 108.800 -0.125 0.000 2.141 77 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.242 77 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.242 77 G C 0.121 174.860 174.900 -0.269 0.000 0.982 77 G CA 0.179 45.190 45.100 -0.148 0.000 0.662 77 G HN 0.447 nan 8.290 nan 0.000 0.527 78 I N 1.210 121.592 120.570 -0.312 0.000 2.436 78 I HA 0.393 4.561 4.170 -0.004 0.000 0.289 78 I C 0.970 176.877 176.117 -0.350 0.000 1.010 78 I CA -1.541 59.491 61.300 -0.446 0.000 1.098 78 I CB 1.476 39.212 38.000 -0.440 0.000 1.266 78 I HN 0.429 nan 8.210 nan 0.000 0.434 79 R N 5.499 125.769 120.500 -0.383 0.000 2.694 79 R HA 0.218 4.556 4.340 -0.004 0.000 0.268 79 R C -0.309 175.840 176.300 -0.251 0.000 1.061 79 R CA -0.157 55.753 56.100 -0.317 0.000 1.133 79 R CB 1.039 31.125 30.300 -0.357 0.000 1.020 79 R HN 0.536 nan 8.270 nan 0.000 0.475 80 Q N 0.889 120.554 119.800 -0.225 0.000 2.157 80 Q HA 0.153 4.491 4.340 -0.004 0.000 0.235 80 Q C 0.600 176.491 176.000 -0.181 0.000 0.803 80 Q CA 0.437 56.114 55.803 -0.211 0.000 0.967 80 Q CB 1.486 30.071 28.738 -0.256 0.000 1.150 80 Q HN 0.896 nan 8.270 nan 0.000 0.482 81 G N 1.738 110.450 108.800 -0.147 0.000 2.664 81 G HA2 0.295 4.253 3.960 -0.004 0.000 0.242 81 G HA3 0.295 4.253 3.960 -0.004 0.000 0.242 81 G C 0.030 174.903 174.900 -0.045 0.000 1.225 81 G CA 0.540 45.584 45.100 -0.092 0.000 0.849 81 G HN 0.162 nan 8.290 nan 0.000 0.581 82 T N -2.308 112.245 114.554 -0.002 0.000 2.883 82 T HA 0.496 4.843 4.350 -0.004 0.000 0.301 82 T C -1.498 173.258 174.700 0.092 0.000 1.158 82 T CA -0.838 61.298 62.100 0.060 0.000 1.007 82 T CB 2.479 71.405 68.868 0.097 0.000 1.186 82 T HN 0.301 nan 8.240 nan 0.000 0.499 83 D N 1.048 121.524 120.400 0.127 0.000 2.458 83 D HA 0.403 5.041 4.640 -0.004 0.000 0.258 83 D C 1.176 177.603 176.300 0.212 0.000 1.134 83 D CA -0.247 53.827 54.000 0.122 0.000 0.915 83 D CB 0.770 41.583 40.800 0.022 0.000 1.028 83 D HN 0.735 nan 8.370 nan 0.000 0.508 84 T N -0.694 113.949 114.554 0.148 0.000 2.990 84 T HA 0.475 4.822 4.350 -0.004 0.000 0.250 84 T C 1.313 176.009 174.700 -0.008 0.000 1.041 84 T CA 0.592 62.764 62.100 0.120 0.000 1.010 84 T CB 0.677 69.532 68.868 -0.022 0.000 1.003 84 T HN 0.410 nan 8.240 nan 0.000 0.499 85 G N 2.038 110.782 108.800 -0.093 0.000 3.185 85 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.242 85 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.242 85 G C 0.395 175.056 174.900 -0.398 0.000 1.754 85 G CA 0.048 44.956 45.100 -0.319 0.000 1.225 85 G HN 0.536 nan 8.290 nan 0.000 0.539 86 H N 1.531 120.606 119.070 0.008 0.000 2.517 86 H HA 0.455 5.009 4.556 -0.004 0.000 0.282 86 H C 1.907 177.220 175.328 -0.026 0.000 1.023 86 H CA 0.731 56.774 56.048 -0.009 0.000 1.169 86 H CB 0.394 30.162 29.762 0.009 0.000 1.454 86 H HN 0.318 nan 8.280 nan 0.000 0.556 87 L N -0.180 121.054 121.223 0.018 0.000 2.781 87 L HA 0.115 4.453 4.340 -0.004 0.000 0.245 87 L C 0.460 177.361 176.870 0.051 0.000 1.118 87 L CA -0.174 54.682 54.840 0.028 0.000 0.918 87 L CB 0.199 42.251 42.059 -0.010 0.000 1.246 87 L HN 0.038 nan 8.230 nan 0.000 0.526 88 N N 1.551 120.226 118.700 -0.043 0.000 2.297 88 N HA 0.361 5.098 4.740 -0.004 0.000 0.232 88 N C 0.330 175.716 175.510 -0.205 0.000 1.311 88 N CA 0.872 53.860 53.050 -0.103 0.000 0.897 88 N CB 0.800 39.114 38.487 -0.288 0.000 1.137 88 N HN 0.157 nan 8.380 nan 0.000 0.449 89 G N -1.666 106.779 108.800 -0.592 0.000 2.430 89 G HA2 0.352 4.310 3.960 -0.004 0.000 0.300 89 G HA3 0.352 4.310 3.960 -0.004 0.000 0.300 89 G C -1.768 172.344 174.900 -1.313 0.000 1.330 89 G CA -0.605 43.923 45.100 -0.954 0.000 0.813 89 G HN 0.374 nan 8.290 nan 0.000 0.487 90 T N 1.364 115.285 114.554 -1.056 0.000 2.893 90 T HA 0.434 4.782 4.350 -0.004 0.000 0.324 90 T C -0.782 173.424 174.700 -0.823 0.000 1.082 90 T CA -0.077 61.504 62.100 -0.864 0.000 0.983 90 T CB 0.117 68.625 68.868 -0.600 0.000 1.005 90 T HN 0.314 nan 8.240 nan 0.000 0.475 91 F N 4.277 123.868 119.950 -0.598 0.000 2.499 91 F HA 0.552 5.076 4.527 -0.004 0.000 0.353 91 F C -0.034 175.202 175.800 -0.941 0.000 1.196 91 F CA -0.892 56.456 58.000 -1.086 0.000 1.244 91 F CB 0.350 38.537 39.000 -1.354 0.000 1.577 91 F HN 0.242 nan 8.300 nan 0.000 0.614 92 L N 2.774 123.776 121.223 -0.369 0.000 2.676 92 L HA 0.276 4.614 4.340 -0.004 0.000 0.262 92 L C -1.139 175.721 176.870 -0.016 0.000 0.932 92 L CA -0.558 54.197 54.840 -0.142 0.000 0.932 92 L CB 1.490 43.365 42.059 -0.308 0.000 1.355 92 L HN 0.289 nan 8.230 nan 0.000 0.421 93 D N 6.000 126.466 120.400 0.110 0.000 2.304 93 D HA 0.250 4.888 4.640 -0.004 0.000 0.250 93 D C -1.850 174.464 176.300 0.022 0.000 1.107 93 D CA -1.489 52.564 54.000 0.088 0.000 0.885 93 D CB 2.363 43.225 40.800 0.104 0.000 1.192 93 D HN 0.368 nan 8.370 nan 0.000 0.436 94 P HA -0.208 nan 4.420 nan 0.000 0.216 94 P C 1.114 178.373 177.300 -0.068 0.000 1.157 94 P CA 1.787 64.865 63.100 -0.038 0.000 0.880 94 P CB -0.016 31.648 31.700 -0.060 0.000 0.791 95 A N -1.110 121.663 122.820 -0.079 0.000 2.009 95 A HA -0.213 4.105 4.320 -0.004 0.000 0.222 95 A C 1.877 179.453 177.584 -0.013 0.000 1.175 95 A CA 1.887 53.853 52.037 -0.118 0.000 0.651 95 A CB -1.577 17.449 19.000 0.044 0.000 0.815 95 A HN 0.159 nan 8.150 nan 0.000 0.459 96 L N -0.727 120.513 121.223 0.028 0.000 2.592 96 L HA 0.314 4.652 4.340 -0.004 0.000 0.227 96 L C 0.301 177.181 176.870 0.016 0.000 1.127 96 L CA 0.329 55.195 54.840 0.044 0.000 0.884 96 L CB -0.073 42.028 42.059 0.070 0.000 1.065 96 L HN 0.315 nan 8.230 nan 0.000 0.457 97 I N -0.587 119.980 120.570 -0.004 0.000 2.331 97 I HA 0.140 4.308 4.170 -0.004 0.000 0.292 97 I C 1.307 177.408 176.117 -0.028 0.000 0.998 97 I CA -0.335 60.970 61.300 0.010 0.000 1.267 97 I CB 1.347 39.382 38.000 0.058 0.000 1.386 97 I HN -0.017 nan 8.210 nan 0.000 0.476 98 K N 5.629 126.013 120.400 -0.027 0.000 2.078 98 K HA 0.208 4.526 4.320 -0.004 0.000 0.203 98 K C 0.633 177.188 176.600 -0.074 0.000 1.043 98 K CA 1.101 57.353 56.287 -0.058 0.000 0.960 98 K CB 0.408 32.874 32.500 -0.055 0.000 0.761 98 K HN 0.559 nan 8.250 nan 0.000 0.448 99 R N -0.274 120.183 120.500 -0.072 0.000 2.698 99 R HA 0.353 4.691 4.340 -0.004 0.000 0.275 99 R C -1.937 174.268 176.300 -0.159 0.000 1.001 99 R CA -0.491 55.544 56.100 -0.108 0.000 0.896 99 R CB 2.212 32.453 30.300 -0.099 0.000 1.218 99 R HN -0.058 nan 8.270 nan 0.000 0.462 100 V N 3.029 122.808 119.914 -0.225 0.000 2.612 100 V HA 0.434 4.552 4.120 -0.004 0.000 0.301 100 V C -1.192 174.716 176.094 -0.310 0.000 1.059 100 V CA -0.453 61.621 62.300 -0.375 0.000 0.886 100 V CB 1.956 33.410 31.823 -0.614 0.000 1.007 100 V HN 0.850 nan 8.190 nan 0.000 0.426 101 E N 5.806 125.824 120.200 -0.304 0.000 2.242 101 E HA 0.583 4.931 4.350 -0.004 0.000 0.275 101 E C -0.986 175.444 176.600 -0.283 0.000 1.002 101 E CA -0.696 55.554 56.400 -0.250 0.000 0.841 101 E CB 2.636 32.215 29.700 -0.201 0.000 1.109 101 E HN 0.672 nan 8.360 nan 0.000 0.394 102 I N 2.193 122.623 120.570 -0.233 0.000 2.389 102 I HA 0.223 4.391 4.170 -0.004 0.000 0.288 102 I C -0.900 175.094 176.117 -0.205 0.000 0.999 102 I CA -0.842 60.321 61.300 -0.228 0.000 1.129 102 I CB 1.692 39.572 38.000 -0.200 0.000 1.288 102 I HN 0.158 nan 8.210 nan 0.000 0.444 103 V N 6.891 126.673 119.914 -0.219 0.000 2.350 103 V HA 0.419 4.537 4.120 -0.004 0.000 0.285 103 V C 0.045 176.014 176.094 -0.209 0.000 1.014 103 V CA -0.718 61.462 62.300 -0.201 0.000 0.831 103 V CB 1.332 33.040 31.823 -0.191 0.000 1.000 103 V HN 0.651 nan 8.190 nan 0.000 0.433 104 R N 3.158 123.536 120.500 -0.204 0.000 2.357 104 R HA 0.737 5.075 4.340 -0.004 0.000 0.296 104 R C 0.548 176.711 176.300 -0.229 0.000 1.052 104 R CA 0.323 56.282 56.100 -0.235 0.000 0.988 104 R CB 1.416 31.563 30.300 -0.255 0.000 1.025 104 R HN 1.095 nan 8.270 nan 0.000 0.469 105 G N 2.998 111.650 108.800 -0.247 0.000 2.440 105 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.684 105 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.684 105 G C -2.965 171.820 174.900 -0.193 0.000 1.309 105 G CA -1.460 43.512 45.100 -0.213 0.000 0.931 105 G HN 0.338 nan 8.290 nan 0.000 0.612 106 P HA 0.260 nan 4.420 nan 0.000 0.263 106 P C 0.222 177.449 177.300 -0.121 0.000 1.175 106 P CA 0.515 63.520 63.100 -0.159 0.000 0.761 106 P CB 0.627 32.248 31.700 -0.132 0.000 0.794 107 S N 1.141 116.774 115.700 -0.111 0.000 2.825 107 S HA 0.334 4.801 4.470 -0.004 0.000 0.242 107 S C 1.102 175.727 174.600 0.042 0.000 0.980 107 S CA -0.041 58.146 58.200 -0.021 0.000 1.107 107 S CB 0.452 63.631 63.200 -0.036 0.000 1.172 107 S HN 0.493 nan 8.310 nan 0.000 0.483 108 A N 1.440 124.263 122.820 0.005 0.000 1.897 108 A HA 0.039 4.357 4.320 -0.004 0.000 0.215 108 A C 2.005 179.595 177.584 0.009 0.000 1.181 108 A CA 1.093 53.158 52.037 0.046 0.000 0.620 108 A CB -0.526 18.585 19.000 0.185 0.000 0.821 108 A HN 0.507 nan 8.150 nan 0.000 0.443 109 L N -0.183 121.042 121.223 0.002 0.000 2.021 109 L HA -0.156 4.182 4.340 -0.004 0.000 0.215 109 L C 1.883 178.581 176.870 -0.286 0.000 1.074 109 L CA 2.007 56.835 54.840 -0.020 0.000 0.760 109 L CB -0.426 41.641 42.059 0.014 0.000 0.889 109 L HN 0.387 nan 8.230 nan 0.000 0.433 110 L N -2.203 118.705 121.223 -0.526 0.000 2.592 110 L HA 0.023 4.360 4.340 -0.004 0.000 0.227 110 L C 0.573 176.482 176.870 -1.603 0.000 1.127 110 L CA 0.175 54.285 54.840 -1.217 0.000 0.884 110 L CB -0.059 41.211 42.059 -1.316 0.000 1.065 110 L HN 0.361 nan 8.230 nan 0.000 0.457 111 Y N -2.185 117.863 120.300 -0.420 0.000 2.580 111 Y HA 0.293 4.841 4.550 -0.004 0.000 0.290 111 Y C 1.530 177.264 175.900 -0.277 0.000 0.981 111 Y CA 0.055 57.935 58.100 -0.367 0.000 1.120 111 Y CB 0.157 38.423 38.460 -0.323 0.000 1.415 111 Y HN 0.062 nan 8.280 nan 0.000 0.588 112 G N 1.161 109.936 108.800 -0.042 0.000 2.550 112 G HA2 -0.436 3.522 3.960 -0.004 0.000 0.277 112 G HA3 -0.436 3.522 3.960 -0.004 0.000 0.277 112 G C 1.212 175.901 174.900 -0.351 0.000 1.190 112 G CA 0.698 45.808 45.100 0.018 0.000 0.971 112 G HN 0.364 nan 8.290 nan 0.000 0.559 113 S N 0.129 115.522 115.700 -0.512 0.000 2.398 113 S HA -0.005 4.463 4.470 -0.004 0.000 0.220 113 S C 2.402 176.577 174.600 -0.709 0.000 1.038 113 S CA 2.597 60.277 58.200 -0.866 0.000 1.080 113 S CB -1.082 61.728 63.200 -0.651 0.000 1.039 113 S HN 2.067 nan 8.310 nan 0.000 0.419 114 G N -0.085 108.428 108.800 -0.479 0.000 3.155 114 G HA2 0.430 4.387 3.960 -0.004 0.000 0.213 114 G HA3 0.430 4.387 3.960 -0.004 0.000 0.213 114 G C 0.337 174.991 174.900 -0.411 0.000 1.196 114 G CA 0.391 45.244 45.100 -0.412 0.000 0.846 114 G HN 0.664 nan 8.290 nan 0.000 0.516 115 A N 0.296 122.862 122.820 -0.423 0.000 3.258 115 A HA 0.584 4.902 4.320 -0.004 0.000 0.275 115 A C 1.504 178.855 177.584 -0.388 0.000 1.452 115 A CA -0.411 51.409 52.037 -0.362 0.000 1.120 115 A CB -0.161 18.677 19.000 -0.270 0.000 1.107 115 A HN 0.318 nan 8.150 nan 0.000 0.651 116 L N -0.690 120.213 121.223 -0.532 0.000 2.049 116 L HA 0.017 4.355 4.340 -0.004 0.000 0.203 116 L C 2.646 179.106 176.870 -0.683 0.000 1.074 116 L CA 1.626 56.051 54.840 -0.692 0.000 0.749 116 L CB -0.302 41.085 42.059 -1.120 0.000 0.907 116 L HN 0.549 nan 8.230 nan 0.000 0.439 117 G N -1.321 107.043 108.800 -0.727 0.000 2.603 117 G HA2 0.404 4.361 3.960 -0.004 0.000 0.214 117 G HA3 0.404 4.361 3.960 -0.004 0.000 0.214 117 G C 0.590 175.330 174.900 -0.267 0.000 1.140 117 G CA 0.661 45.580 45.100 -0.303 0.000 0.800 117 G HN 0.536 nan 8.290 nan 0.000 0.533 118 G N -1.935 106.688 108.800 -0.295 0.000 2.356 118 G HA2 0.429 4.386 3.960 -0.004 0.000 0.288 118 G HA3 0.429 4.386 3.960 -0.004 0.000 0.288 118 G C -1.847 172.878 174.900 -0.291 0.000 1.302 118 G CA 0.082 45.022 45.100 -0.266 0.000 0.887 118 G HN 0.975 nan 8.290 nan 0.000 0.521 119 V N -0.159 119.570 119.914 -0.308 0.000 2.823 119 V HA 0.805 4.923 4.120 -0.004 0.000 0.312 119 V C -1.124 174.776 176.094 -0.324 0.000 1.072 119 V CA -1.073 61.008 62.300 -0.365 0.000 0.937 119 V CB 1.622 33.108 31.823 -0.561 0.000 1.013 119 V HN 0.819 nan 8.190 nan 0.000 0.430 120 I N 4.883 125.276 120.570 -0.295 0.000 2.362 120 I HA 0.539 4.707 4.170 -0.004 0.000 0.289 120 I C 0.112 176.056 176.117 -0.289 0.000 0.994 120 I CA -0.124 61.002 61.300 -0.289 0.000 1.158 120 I CB 1.167 39.041 38.000 -0.210 0.000 1.315 120 I HN 0.695 nan 8.210 nan 0.000 0.451 121 S N 6.615 122.100 115.700 -0.359 0.000 2.552 121 S HA 0.661 5.128 4.470 -0.004 0.000 0.314 121 S C -1.305 173.108 174.600 -0.313 0.000 1.099 121 S CA -0.329 57.706 58.200 -0.275 0.000 1.070 121 S CB 0.487 63.525 63.200 -0.271 0.000 0.998 121 S HN 0.322 nan 8.310 nan 0.000 0.474 122 Y N 2.532 122.727 120.300 -0.176 0.000 2.335 122 Y HA 0.431 4.979 4.550 -0.004 0.000 0.338 122 Y C -0.013 175.813 175.900 -0.123 0.000 0.977 122 Y CA -0.918 57.095 58.100 -0.145 0.000 1.114 122 Y CB 1.326 39.699 38.460 -0.145 0.000 1.182 122 Y HN 0.518 nan 8.280 nan 0.000 0.463 123 D N 1.619 122.033 120.400 0.024 0.000 2.192 123 D HA 0.237 4.875 4.640 -0.004 0.000 0.246 123 D C -0.140 176.167 176.300 0.012 0.000 1.042 123 D CA -0.418 53.581 54.000 -0.001 0.000 0.847 123 D CB 1.575 42.354 40.800 -0.035 0.000 1.186 123 D HN 0.532 nan 8.370 nan 0.000 0.461 124 T N -2.301 112.258 114.554 0.008 0.000 2.882 124 T HA 0.386 4.734 4.350 -0.004 0.000 0.287 124 T C 0.776 175.474 174.700 -0.002 0.000 1.014 124 T CA -1.006 61.101 62.100 0.011 0.000 1.049 124 T CB 0.823 69.703 68.868 0.021 0.000 1.001 124 T HN 0.210 nan 8.240 nan 0.000 0.525 125 V N 0.154 120.066 119.914 -0.003 0.000 2.617 125 V HA 0.243 4.360 4.120 -0.004 0.000 0.304 125 V C 0.298 176.378 176.094 -0.024 0.000 1.040 125 V CA -0.463 61.821 62.300 -0.026 0.000 1.149 125 V CB 0.052 31.861 31.823 -0.023 0.000 0.914 125 V HN 1.024 nan 8.190 nan 0.000 0.487 126 D N 2.798 123.165 120.400 -0.056 0.000 2.467 126 D HA 0.680 5.318 4.640 -0.004 0.000 0.245 126 D C 0.708 176.949 176.300 -0.098 0.000 1.038 126 D CA -0.044 53.927 54.000 -0.048 0.000 1.038 126 D CB 2.722 43.499 40.800 -0.038 0.000 1.278 126 D HN 0.642 nan 8.370 nan 0.000 0.564 127 A N 1.608 124.391 122.820 -0.062 0.000 1.831 127 A HA -0.103 4.214 4.320 -0.004 0.000 0.213 127 A C 1.825 179.340 177.584 -0.116 0.000 1.223 127 A CA 1.140 53.127 52.037 -0.084 0.000 0.604 127 A CB -0.504 18.503 19.000 0.012 0.000 0.878 127 A HN 0.673 nan 8.150 nan 0.000 0.450 128 K N 0.753 121.117 120.400 -0.061 0.000 2.442 128 K HA -0.156 4.162 4.320 -0.004 0.000 0.199 128 K C 0.369 176.920 176.600 -0.082 0.000 1.044 128 K CA 1.382 57.635 56.287 -0.057 0.000 0.941 128 K CB -0.660 31.822 32.500 -0.029 0.000 0.759 128 K HN 0.575 nan 8.250 nan 0.000 0.472 129 D N 0.811 121.151 120.400 -0.101 0.000 2.453 129 D HA -0.038 4.600 4.640 -0.004 0.000 0.282 129 D C 1.366 177.569 176.300 -0.160 0.000 1.222 129 D CA -0.319 53.616 54.000 -0.109 0.000 1.079 129 D CB 0.497 41.244 40.800 -0.089 0.000 1.128 129 D HN -0.060 nan 8.370 nan 0.000 0.568 130 L N -0.502 120.628 121.223 -0.155 0.000 2.386 130 L HA -0.185 4.153 4.340 -0.004 0.000 0.220 130 L C 1.348 178.074 176.870 -0.240 0.000 1.115 130 L CA 1.681 56.421 54.840 -0.166 0.000 0.780 130 L CB -0.472 41.502 42.059 -0.142 0.000 0.902 130 L HN 0.508 nan 8.230 nan 0.000 0.442 131 L N -1.105 119.889 121.223 -0.382 0.000 2.121 131 L HA -0.010 4.328 4.340 -0.004 0.000 0.200 131 L C 1.539 178.086 176.870 -0.540 0.000 1.077 131 L CA 0.586 55.004 54.840 -0.703 0.000 0.766 131 L CB -0.722 40.491 42.059 -1.411 0.000 0.931 131 L HN 0.452 nan 8.230 nan 0.000 0.452 132 Q N 1.242 120.824 119.800 -0.362 0.000 2.448 132 Q HA -0.262 4.076 4.340 -0.004 0.000 0.336 132 Q C 0.227 176.183 176.000 -0.072 0.000 1.277 132 Q CA 1.088 56.820 55.803 -0.117 0.000 1.033 132 Q CB 0.630 29.319 28.738 -0.082 0.000 1.286 132 Q HN 0.268 nan 8.270 nan 0.000 0.448 133 E N -0.101 120.089 120.200 -0.018 0.000 2.500 133 E HA 0.248 4.596 4.350 -0.004 0.000 0.217 133 E C -0.289 176.306 176.600 -0.008 0.000 0.848 133 E CA 0.776 57.169 56.400 -0.012 0.000 1.217 133 E CB 0.826 30.532 29.700 0.011 0.000 1.217 133 E HN 0.910 nan 8.360 nan 0.000 0.573 134 G N 1.627 110.425 108.800 -0.005 0.000 2.618 134 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.180 134 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.180 134 G C -0.418 174.486 174.900 0.007 0.000 1.092 134 G CA 0.142 45.242 45.100 -0.001 0.000 0.856 134 G HN 0.248 nan 8.290 nan 0.000 0.496 135 Q N -2.064 117.741 119.800 0.008 0.000 2.702 135 Q HA 0.633 4.971 4.340 -0.004 0.000 0.289 135 Q C 0.583 176.586 176.000 0.004 0.000 0.923 135 Q CA -0.082 55.727 55.803 0.010 0.000 0.787 135 Q CB 0.364 29.111 28.738 0.015 0.000 1.476 135 Q HN 0.910 nan 8.270 nan 0.000 0.402 136 S N -0.103 115.595 115.700 -0.005 0.000 2.503 136 S HA 0.203 4.671 4.470 -0.004 0.000 0.217 136 S C 0.484 175.058 174.600 -0.043 0.000 0.999 136 S CA 0.784 58.976 58.200 -0.013 0.000 0.914 136 S CB -0.068 63.127 63.200 -0.008 0.000 0.782 136 S HN 0.969 nan 8.310 nan 0.000 0.520 137 S N -1.327 114.322 115.700 -0.086 0.000 2.588 137 S HA 0.826 5.294 4.470 -0.004 0.000 0.269 137 S C -0.471 173.907 174.600 -0.369 0.000 1.157 137 S CA -0.307 57.759 58.200 -0.224 0.000 0.824 137 S CB 1.236 64.270 63.200 -0.276 0.000 1.126 137 S HN 1.146 nan 8.310 nan 0.000 0.464 138 G N -0.053 108.229 108.800 -0.864 0.000 2.523 138 G HA2 0.622 4.580 3.960 -0.004 0.000 0.291 138 G HA3 0.622 4.580 3.960 -0.004 0.000 0.291 138 G C -2.140 171.323 174.900 -2.396 0.000 1.450 138 G CA -0.769 43.608 45.100 -1.205 0.000 0.790 138 G HN 0.662 nan 8.290 nan 0.000 0.496 139 F N -0.545 118.584 119.950 -1.368 0.000 2.588 139 F HA 0.859 5.384 4.527 -0.004 0.000 0.314 139 F C 0.293 175.652 175.800 -0.734 0.000 1.069 139 F CA -0.933 56.294 58.000 -1.289 0.000 0.931 139 F CB 2.877 40.966 39.000 -1.518 0.000 1.260 139 F HN 0.531 nan 8.300 nan 0.000 0.465 140 R N 1.556 122.040 120.500 -0.027 0.000 2.564 140 R HA 0.788 5.126 4.340 -0.004 0.000 0.284 140 R C -2.052 174.445 176.300 0.328 0.000 1.031 140 R CA -0.742 55.499 56.100 0.234 0.000 0.904 140 R CB 2.080 32.597 30.300 0.362 0.000 1.199 140 R HN 0.660 nan 8.270 nan 0.000 0.443 141 V N 1.419 121.593 119.914 0.433 0.000 2.864 141 V HA 0.877 4.995 4.120 -0.004 0.000 0.314 141 V C -0.843 175.461 176.094 0.351 0.000 1.073 141 V CA -0.852 61.663 62.300 0.358 0.000 0.956 141 V CB 1.578 33.612 31.823 0.352 0.000 1.023 141 V HN 0.735 nan 8.190 nan 0.000 0.435 142 F N 0.433 120.444 119.950 0.101 0.000 2.631 142 F HA 1.006 5.530 4.527 -0.004 0.000 0.308 142 F C -0.157 175.579 175.800 -0.108 0.000 1.097 142 F CA -0.415 57.546 58.000 -0.065 0.000 0.952 142 F CB 1.539 40.477 39.000 -0.104 0.000 1.307 142 F HN 0.942 nan 8.300 nan 0.000 0.450 143 G N 0.329 109.097 108.800 -0.054 0.000 2.498 143 G HA2 0.619 4.577 3.960 -0.004 0.000 0.312 143 G HA3 0.619 4.577 3.960 -0.004 0.000 0.312 143 G C -1.781 173.132 174.900 0.022 0.000 1.230 143 G CA -1.031 44.027 45.100 -0.070 0.000 0.968 143 G HN 0.917 nan 8.290 nan 0.000 0.481 144 T N -1.309 113.300 114.554 0.091 0.000 2.889 144 T HA 0.737 5.085 4.350 -0.004 0.000 0.315 144 T C -0.367 174.394 174.700 0.102 0.000 1.291 144 T CA 0.197 62.387 62.100 0.150 0.000 1.028 144 T CB 1.648 70.704 68.868 0.313 0.000 1.235 144 T HN 1.392 nan 8.240 nan 0.000 0.491 145 G N 0.002 108.862 108.800 0.100 0.000 2.690 145 G HA2 0.738 4.696 3.960 -0.004 0.000 0.293 145 G HA3 0.738 4.696 3.960 -0.004 0.000 0.293 145 G C -0.776 174.161 174.900 0.060 0.000 1.399 145 G CA -0.372 44.769 45.100 0.067 0.000 0.890 145 G HN 0.994 nan 8.290 nan 0.000 0.485 146 G N -0.963 107.855 108.800 0.030 0.000 2.734 146 G HA2 0.546 4.504 3.960 -0.004 0.000 0.293 146 G HA3 0.546 4.504 3.960 -0.004 0.000 0.293 146 G C 0.605 175.471 174.900 -0.057 0.000 1.422 146 G CA 0.721 45.822 45.100 0.002 0.000 1.177 146 G HN 1.150 nan 8.290 nan 0.000 0.565 147 T N -0.527 113.976 114.554 -0.084 0.000 2.777 147 T HA 0.001 4.349 4.350 -0.004 0.000 0.266 147 T C 2.413 176.898 174.700 -0.358 0.000 1.040 147 T CA 2.036 64.028 62.100 -0.180 0.000 1.141 147 T CB -0.270 68.531 68.868 -0.113 0.000 0.868 147 T HN 0.860 nan 8.240 nan 0.000 0.444 148 G N 2.141 110.810 108.800 -0.218 0.000 2.534 148 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.217 148 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.217 148 G C 0.904 175.694 174.900 -0.183 0.000 1.128 148 G CA 0.937 45.917 45.100 -0.200 0.000 0.784 148 G HN 0.765 nan 8.290 nan 0.000 0.542 149 D N -1.582 118.725 120.400 -0.155 0.000 2.599 149 D HA 0.065 4.703 4.640 -0.004 0.000 0.249 149 D C -0.001 176.355 176.300 0.094 0.000 1.313 149 D CA -1.049 52.953 54.000 0.004 0.000 0.815 149 D CB -1.166 39.648 40.800 0.022 0.000 1.077 149 D HN 0.338 nan 8.370 nan 0.000 0.492 150 H N 0.507 119.581 119.070 0.006 0.000 2.415 150 H HA -0.134 4.420 4.556 -0.004 0.000 0.323 150 H C -0.316 175.018 175.328 0.010 0.000 1.035 150 H CA 0.932 56.984 56.048 0.008 0.000 1.098 150 H CB -2.129 27.635 29.762 0.004 0.000 1.575 150 H HN 0.313 nan 8.280 nan 0.000 0.387 151 S N 0.016 115.755 115.700 0.065 0.000 2.489 151 S HA 0.619 5.087 4.470 -0.004 0.000 0.291 151 S C -0.242 174.388 174.600 0.049 0.000 1.151 151 S CA -1.128 57.105 58.200 0.055 0.000 1.082 151 S CB 2.795 66.020 63.200 0.042 0.000 1.019 151 S HN 0.295 nan 8.310 nan 0.000 0.492 152 L N 2.339 123.587 121.223 0.040 0.000 2.356 152 L HA 0.859 5.196 4.340 -0.004 0.000 0.277 152 L C -0.113 176.767 176.870 0.016 0.000 0.996 152 L CA -0.090 54.767 54.840 0.028 0.000 0.822 152 L CB 1.396 43.466 42.059 0.018 0.000 1.256 152 L HN 1.021 nan 8.230 nan 0.000 0.413 153 G N 4.788 113.602 108.800 0.023 0.000 2.617 153 G HA2 0.714 4.672 3.960 -0.004 0.000 0.306 153 G HA3 0.714 4.672 3.960 -0.004 0.000 0.306 153 G C -2.009 172.826 174.900 -0.108 0.000 1.360 153 G CA -0.397 44.710 45.100 0.013 0.000 0.983 153 G HN 0.555 nan 8.290 nan 0.000 0.496 154 L N 0.443 121.473 121.223 -0.322 0.000 2.465 154 L HA 0.921 5.259 4.340 -0.004 0.000 0.257 154 L C 0.320 176.598 176.870 -0.987 0.000 0.988 154 L CA -0.211 54.266 54.840 -0.604 0.000 0.827 154 L CB 2.812 44.695 42.059 -0.294 0.000 1.397 154 L HN 0.971 nan 8.230 nan 0.000 0.410 155 G N 0.637 108.709 108.800 -1.213 0.000 2.601 155 G HA2 0.835 4.793 3.960 -0.004 0.000 0.291 155 G HA3 0.835 4.793 3.960 -0.004 0.000 0.291 155 G C -2.302 172.491 174.900 -0.179 0.000 1.456 155 G CA 0.017 44.639 45.100 -0.797 0.000 0.804 155 G HN 0.806 nan 8.290 nan 0.000 0.499 156 A N -0.247 122.706 122.820 0.221 0.000 2.574 156 A HA 0.949 5.266 4.320 -0.004 0.000 0.297 156 A C -0.309 177.480 177.584 0.342 0.000 1.062 156 A CA 0.131 52.358 52.037 0.316 0.000 0.686 156 A CB 1.598 20.792 19.000 0.323 0.000 1.285 156 A HN 2.192 nan 8.150 nan 0.000 0.403 157 S N 0.028 115.915 115.700 0.311 0.000 2.569 157 S HA 0.925 5.393 4.470 -0.004 0.000 0.280 157 S C -0.518 174.176 174.600 0.157 0.000 1.111 157 S CA -0.171 58.213 58.200 0.307 0.000 0.887 157 S CB 1.873 65.314 63.200 0.402 0.000 1.095 157 S HN 2.302 nan 8.310 nan 0.000 0.476 158 A N 1.739 124.604 122.820 0.074 0.000 2.374 158 A HA 0.875 5.193 4.320 -0.004 0.000 0.305 158 A C -1.056 176.404 177.584 -0.206 0.000 1.053 158 A CA -0.923 50.934 52.037 -0.301 0.000 0.726 158 A CB 0.568 19.529 19.000 -0.064 0.000 1.229 158 A HN 1.307 nan 8.150 nan 0.000 0.431 159 F N 0.136 119.921 119.950 -0.274 0.000 2.591 159 F HA 0.893 5.418 4.527 -0.004 0.000 0.309 159 F C 0.177 175.833 175.800 -0.239 0.000 1.098 159 F CA -0.756 57.126 58.000 -0.196 0.000 0.937 159 F CB 1.700 40.608 39.000 -0.153 0.000 1.250 159 F HN 0.875 nan 8.300 nan 0.000 0.447 160 G N 1.543 110.356 108.800 0.021 0.000 2.704 160 G HA2 0.703 4.660 3.960 -0.004 0.000 0.293 160 G HA3 0.703 4.660 3.960 -0.004 0.000 0.293 160 G C -2.195 172.712 174.900 0.011 0.000 1.421 160 G CA -1.428 43.651 45.100 -0.036 0.000 0.870 160 G HN 0.975 nan 8.290 nan 0.000 0.492 161 R N -0.150 120.353 120.500 0.005 0.000 2.575 161 R HA 0.777 5.115 4.340 -0.004 0.000 0.293 161 R C -0.487 175.822 176.300 0.015 0.000 0.983 161 R CA -0.687 55.424 56.100 0.018 0.000 0.887 161 R CB 1.801 32.113 30.300 0.021 0.000 1.184 161 R HN 0.382 nan 8.270 nan 0.000 0.445 162 T N 0.952 115.523 114.554 0.028 0.000 2.888 162 T HA 0.287 4.635 4.350 -0.004 0.000 0.283 162 T C 1.765 176.490 174.700 0.041 0.000 1.013 162 T CA 0.253 62.372 62.100 0.033 0.000 0.938 162 T CB 1.100 69.992 68.868 0.041 0.000 1.298 162 T HN 0.751 nan 8.240 nan 0.000 0.580 163 E N 1.066 121.292 120.200 0.045 0.000 2.110 163 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 163 E C 1.433 178.069 176.600 0.060 0.000 0.988 163 E CA 1.716 58.143 56.400 0.045 0.000 0.804 163 E CB -0.654 29.071 29.700 0.041 0.000 0.745 163 E HN 0.717 nan 8.360 nan 0.000 0.458 164 N N -1.298 117.459 118.700 0.096 0.000 2.159 164 N HA 0.250 4.988 4.740 -0.004 0.000 0.217 164 N C -0.444 175.190 175.510 0.208 0.000 1.223 164 N CA -0.162 52.971 53.050 0.139 0.000 0.896 164 N CB 0.355 38.945 38.487 0.171 0.000 1.064 164 N HN 0.308 nan 8.380 nan 0.000 0.518 165 L N 1.264 122.579 121.223 0.153 0.000 2.362 165 L HA 0.503 4.841 4.340 -0.004 0.000 0.271 165 L C -1.132 175.791 176.870 0.087 0.000 1.002 165 L CA -0.597 54.328 54.840 0.141 0.000 0.818 165 L CB 2.100 44.210 42.059 0.085 0.000 1.298 165 L HN 0.177 nan 8.230 nan 0.000 0.420 166 D N 0.429 120.879 120.400 0.085 0.000 2.819 166 D HA 0.760 5.398 4.640 -0.004 0.000 0.232 166 D C -0.587 175.747 176.300 0.057 0.000 1.160 166 D CA -0.605 53.430 54.000 0.057 0.000 0.858 166 D CB 2.142 42.970 40.800 0.047 0.000 1.610 166 D HN 0.685 nan 8.370 nan 0.000 0.481 167 G N 0.033 108.863 108.800 0.050 0.000 2.696 167 G HA2 0.599 4.557 3.960 -0.004 0.000 0.295 167 G HA3 0.599 4.557 3.960 -0.004 0.000 0.295 167 G C -1.690 173.256 174.900 0.077 0.000 1.398 167 G CA -0.982 44.150 45.100 0.053 0.000 0.920 167 G HN 0.715 nan 8.290 nan 0.000 0.492 168 I N 0.658 121.280 120.570 0.086 0.000 2.686 168 I HA 0.771 4.938 4.170 -0.004 0.000 0.295 168 I C -1.353 174.834 176.117 0.116 0.000 1.114 168 I CA -0.963 60.413 61.300 0.126 0.000 1.038 168 I CB 2.363 40.433 38.000 0.117 0.000 1.238 168 I HN 0.377 nan 8.210 nan 0.000 0.420 169 V N 6.643 126.640 119.914 0.138 0.000 2.577 169 V HA 0.918 5.036 4.120 -0.004 0.000 0.303 169 V C -0.629 175.578 176.094 0.189 0.000 1.042 169 V CA -0.221 62.160 62.300 0.136 0.000 0.872 169 V CB 1.638 33.518 31.823 0.095 0.000 0.998 169 V HN 0.893 nan 8.190 nan 0.000 0.423 170 A N 4.720 127.670 122.820 0.215 0.000 2.486 170 A HA 0.879 5.196 4.320 -0.004 0.000 0.300 170 A C -1.985 175.807 177.584 0.346 0.000 1.048 170 A CA -0.540 51.659 52.037 0.270 0.000 0.696 170 A CB 1.540 20.677 19.000 0.228 0.000 1.278 170 A HN 1.100 nan 8.150 nan 0.000 0.405 171 W N 2.208 123.589 121.300 0.135 0.000 3.097 171 W HA 0.642 5.299 4.660 -0.004 0.000 0.335 171 W C -0.629 175.960 176.519 0.117 0.000 1.114 171 W CA -0.069 57.342 57.345 0.110 0.000 1.231 171 W CB 2.093 31.595 29.460 0.070 0.000 1.388 171 W HN 1.138 nan 8.180 nan 0.000 0.485 172 S N 3.805 119.141 115.700 -0.607 0.000 2.547 172 S HA 0.802 5.269 4.470 -0.004 0.000 0.281 172 S C -0.817 173.224 174.600 -0.931 0.000 1.118 172 S CA -0.495 57.290 58.200 -0.692 0.000 0.947 172 S CB 1.511 64.677 63.200 -0.056 0.000 1.053 172 S HN 0.997 nan 8.310 nan 0.000 0.482 173 S N 0.994 116.116 115.700 -0.964 0.000 2.600 173 S HA 1.006 5.474 4.470 -0.004 0.000 0.300 173 S C -0.281 174.154 174.600 -0.275 0.000 1.087 173 S CA -0.561 57.322 58.200 -0.528 0.000 0.965 173 S CB 1.686 64.631 63.200 -0.425 0.000 1.089 173 S HN 1.751 nan 8.310 nan 0.000 0.496 174 R N 1.205 121.615 120.500 -0.149 0.000 2.566 174 R HA 0.719 5.056 4.340 -0.004 0.000 0.271 174 R C -2.123 174.152 176.300 -0.042 0.000 1.071 174 R CA -0.792 55.269 56.100 -0.065 0.000 0.915 174 R CB 0.352 30.640 30.300 -0.021 0.000 1.228 174 R HN 0.869 nan 8.270 nan 0.000 0.449 175 D N 1.269 121.661 120.400 -0.014 0.000 2.498 175 D HA 0.635 5.273 4.640 -0.004 0.000 0.247 175 D C -0.402 175.911 176.300 0.022 0.000 1.070 175 D CA -0.519 53.481 54.000 0.000 0.000 0.842 175 D CB 1.721 42.524 40.800 0.005 0.000 1.361 175 D HN 0.597 nan 8.370 nan 0.000 0.484 176 R N 0.870 121.385 120.500 0.025 0.000 2.744 176 R HA 0.822 5.160 4.340 -0.004 0.000 0.279 176 R C -0.167 176.162 176.300 0.048 0.000 0.977 176 R CA -1.164 54.965 56.100 0.049 0.000 0.906 176 R CB 1.738 32.065 30.300 0.045 0.000 1.197 176 R HN 0.482 nan 8.270 nan 0.000 0.463 177 G N 0.652 109.502 108.800 0.082 0.000 3.134 177 G HA2 0.197 4.155 3.960 -0.004 0.000 0.158 177 G HA3 0.197 4.155 3.960 -0.004 0.000 0.158 177 G C -0.744 174.190 174.900 0.058 0.000 1.334 177 G CA -0.452 44.666 45.100 0.031 0.000 1.001 177 G HN 0.547 nan 8.290 nan 0.000 0.600 178 D N 0.594 120.993 120.400 -0.003 0.000 2.423 178 D HA 0.247 4.885 4.640 -0.004 0.000 0.238 178 D C 0.139 176.545 176.300 0.176 0.000 1.142 178 D CA 0.314 54.335 54.000 0.035 0.000 0.884 178 D CB 1.056 41.818 40.800 -0.063 0.000 1.199 178 D HN 0.072 nan 8.370 nan 0.000 0.438 179 L N 2.807 124.083 121.223 0.088 0.000 2.268 179 L HA 0.260 4.598 4.340 -0.004 0.000 0.289 179 L C 1.108 178.007 176.870 0.048 0.000 1.064 179 L CA -0.676 54.200 54.840 0.059 0.000 0.824 179 L CB 0.354 42.419 42.059 0.010 0.000 1.202 179 L HN 0.069 nan 8.230 nan 0.000 0.433 180 R N 4.365 124.897 120.500 0.054 0.000 2.623 180 R HA 0.122 4.460 4.340 -0.004 0.000 0.271 180 R C -0.132 176.142 176.300 -0.043 0.000 1.043 180 R CA 0.274 56.382 56.100 0.013 0.000 1.083 180 R CB 0.968 31.255 30.300 -0.022 0.000 0.974 180 R HN 0.740 nan 8.270 nan 0.000 0.436 181 Q N -0.191 119.571 119.800 -0.063 0.000 2.534 181 Q HA 0.205 4.543 4.340 -0.004 0.000 0.290 181 Q C 0.036 175.941 176.000 -0.158 0.000 0.991 181 Q CA -0.653 55.073 55.803 -0.128 0.000 0.783 181 Q CB 1.281 29.922 28.738 -0.162 0.000 1.470 181 Q HN 0.517 nan 8.270 nan 0.000 0.406 182 S N 0.513 116.063 115.700 -0.251 0.000 2.447 182 S HA -0.189 4.279 4.470 -0.004 0.000 0.233 182 S C 0.912 175.346 174.600 -0.278 0.000 1.006 182 S CA 1.263 59.309 58.200 -0.256 0.000 0.957 182 S CB -0.872 62.127 63.200 -0.335 0.000 0.773 182 S HN 0.755 nan 8.310 nan 0.000 0.507 183 N N 1.539 120.040 118.700 -0.332 0.000 2.216 183 N HA 0.317 5.055 4.740 -0.004 0.000 0.261 183 N C 1.634 177.107 175.510 -0.062 0.000 1.300 183 N CA 0.078 53.018 53.050 -0.183 0.000 0.938 183 N CB -0.831 37.603 38.487 -0.089 0.000 1.042 183 N HN 0.080 nan 8.380 nan 0.000 0.438 184 G N -0.754 108.046 108.800 -0.000 0.000 2.813 184 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.208 184 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.208 184 G C 0.493 175.389 174.900 -0.008 0.000 1.395 184 G CA 0.863 45.968 45.100 0.009 0.000 0.849 184 G HN 0.632 nan 8.290 nan 0.000 0.617 185 E N -1.029 119.170 120.200 -0.001 0.000 2.762 185 E HA 0.427 4.775 4.350 -0.004 0.000 0.193 185 E C -0.666 175.930 176.600 -0.006 0.000 0.700 185 E CA -0.401 55.999 56.400 -0.000 0.000 1.196 185 E CB -0.187 29.518 29.700 0.009 0.000 1.804 185 E HN 0.114 nan 8.360 nan 0.000 0.381 186 T N 0.726 115.282 114.554 0.003 0.000 2.823 186 T HA 0.599 4.946 4.350 -0.004 0.000 0.279 186 T C -0.542 174.158 174.700 0.001 0.000 0.998 186 T CA -0.542 61.563 62.100 0.007 0.000 0.994 186 T CB 1.317 70.195 68.868 0.017 0.000 0.960 186 T HN 0.468 nan 8.240 nan 0.000 0.448 187 A N 5.137 127.957 122.820 -0.000 0.000 2.328 187 A HA 0.660 4.978 4.320 -0.004 0.000 0.284 187 A C -2.511 175.072 177.584 -0.002 0.000 1.160 187 A CA -1.664 50.371 52.037 -0.003 0.000 0.818 187 A CB -0.014 18.981 19.000 -0.008 0.000 1.087 187 A HN 0.460 nan 8.150 nan 0.000 0.504 188 P HA 0.222 nan 4.420 nan 0.000 0.281 188 P C -0.742 176.553 177.300 -0.009 0.000 1.252 188 P CA -0.185 62.907 63.100 -0.013 0.000 0.778 188 P CB 0.714 32.405 31.700 -0.014 0.000 0.895 189 N N 2.122 120.816 118.700 -0.010 0.000 2.710 189 N HA 0.279 5.017 4.740 -0.004 0.000 0.257 189 N C -2.232 173.274 175.510 -0.007 0.000 1.327 189 N CA -0.378 52.670 53.050 -0.003 0.000 0.861 189 N CB 2.110 40.602 38.487 0.008 0.000 1.532 189 N HN 0.278 nan 8.380 nan 0.000 0.499 190 D N 1.676 122.073 120.400 -0.004 0.000 2.548 190 D HA 0.209 4.847 4.640 -0.004 0.000 0.214 190 D C -1.629 174.667 176.300 -0.005 0.000 1.345 190 D CA 0.005 54.002 54.000 -0.006 0.000 0.945 190 D CB 1.304 42.096 40.800 -0.014 0.000 1.499 190 D HN 0.520 nan 8.370 nan 0.000 0.579 191 E N 1.320 121.519 120.200 -0.002 0.000 2.224 191 E HA 0.368 4.715 4.350 -0.004 0.000 0.265 191 E C -1.031 175.557 176.600 -0.019 0.000 0.878 191 E CA -0.764 55.630 56.400 -0.010 0.000 0.759 191 E CB 2.143 31.843 29.700 0.001 0.000 1.164 191 E HN 0.049 nan 8.360 nan 0.000 0.414 192 S N 3.074 118.753 115.700 -0.034 0.000 2.423 192 S HA 0.374 4.841 4.470 -0.004 0.000 0.317 192 S C -0.310 174.235 174.600 -0.092 0.000 1.065 192 S CA -0.512 57.662 58.200 -0.044 0.000 1.111 192 S CB -0.047 63.137 63.200 -0.026 0.000 0.968 192 S HN 0.336 nan 8.310 nan 0.000 0.474 193 I N 4.685 125.187 120.570 -0.114 0.000 2.321 193 I HA 0.346 4.514 4.170 -0.004 0.000 0.291 193 I C 0.132 176.118 176.117 -0.220 0.000 0.998 193 I CA -0.405 60.765 61.300 -0.217 0.000 1.227 193 I CB 0.874 38.770 38.000 -0.173 0.000 1.368 193 I HN 0.415 nan 8.210 nan 0.000 0.466 194 N N 5.130 123.673 118.700 -0.262 0.000 2.314 194 N HA 0.421 5.159 4.740 -0.004 0.000 0.304 194 N C -1.122 174.275 175.510 -0.187 0.000 1.073 194 N CA -0.711 52.247 53.050 -0.154 0.000 0.822 194 N CB 2.125 40.654 38.487 0.070 0.000 1.280 194 N HN 0.471 nan 8.380 nan 0.000 0.489 195 N N 1.867 120.524 118.700 -0.072 0.000 2.542 195 N HA 0.377 5.114 4.740 -0.004 0.000 0.288 195 N C -1.745 173.857 175.510 0.154 0.000 1.115 195 N CA -0.199 52.889 53.050 0.063 0.000 0.924 195 N CB 1.186 39.728 38.487 0.093 0.000 1.526 195 N HN 0.463 nan 8.380 nan 0.000 0.515 196 M N 2.790 122.557 119.600 0.278 0.000 2.518 196 M HA 0.561 5.039 4.480 -0.004 0.000 0.300 196 M C -1.112 175.340 176.300 0.254 0.000 1.175 196 M CA -0.963 54.526 55.300 0.315 0.000 0.890 196 M CB 2.954 35.787 32.600 0.389 0.000 1.710 196 M HN 0.455 nan 8.290 nan 0.000 0.453 197 L N 1.567 122.920 121.223 0.217 0.000 2.445 197 L HA 1.038 5.376 4.340 -0.004 0.000 0.262 197 L C -1.897 175.063 176.870 0.150 0.000 0.974 197 L CA -0.360 54.582 54.840 0.171 0.000 0.822 197 L CB 2.091 44.236 42.059 0.143 0.000 1.339 197 L HN 0.938 nan 8.230 nan 0.000 0.409 198 A N 4.177 127.073 122.820 0.127 0.000 2.393 198 A HA 0.713 5.031 4.320 -0.004 0.000 0.306 198 A C -1.457 176.182 177.584 0.092 0.000 1.050 198 A CA -0.672 51.427 52.037 0.103 0.000 0.724 198 A CB 1.804 20.856 19.000 0.086 0.000 1.248 198 A HN 0.709 nan 8.150 nan 0.000 0.424 199 K N 1.692 122.141 120.400 0.082 0.000 2.427 199 K HA 0.675 4.992 4.320 -0.004 0.000 0.252 199 K C -0.421 176.220 176.600 0.067 0.000 0.931 199 K CA -0.350 55.982 56.287 0.074 0.000 0.793 199 K CB 2.165 34.705 32.500 0.066 0.000 1.211 199 K HN 1.039 nan 8.250 nan 0.000 0.426 200 G N 1.219 110.061 108.800 0.071 0.000 2.612 200 G HA2 0.607 4.565 3.960 -0.004 0.000 0.298 200 G HA3 0.607 4.565 3.960 -0.004 0.000 0.298 200 G C -1.379 173.583 174.900 0.105 0.000 1.336 200 G CA -0.439 44.705 45.100 0.072 0.000 0.953 200 G HN 0.444 nan 8.290 nan 0.000 0.482 201 T N 1.748 116.378 114.554 0.128 0.000 2.912 201 T HA 0.633 4.981 4.350 -0.004 0.000 0.299 201 T C -1.385 173.485 174.700 0.283 0.000 1.052 201 T CA -0.509 61.700 62.100 0.180 0.000 0.996 201 T CB 1.640 70.575 68.868 0.112 0.000 1.070 201 T HN 0.736 nan 8.240 nan 0.000 0.465 202 W N 2.511 123.828 121.300 0.028 0.000 2.781 202 W HA 0.514 5.171 4.660 -0.004 0.000 0.333 202 W C -0.939 175.594 176.519 0.023 0.000 1.047 202 W CA -1.291 56.068 57.345 0.025 0.000 1.236 202 W CB 0.600 30.078 29.460 0.029 0.000 1.394 202 W HN 0.348 nan 8.180 nan 0.000 0.466 203 Q N 4.076 123.861 119.800 -0.026 0.000 2.274 203 Q HA 0.091 4.429 4.340 -0.004 0.000 0.280 203 Q C 1.395 177.126 176.000 -0.448 0.000 1.047 203 Q CA 0.324 56.011 55.803 -0.193 0.000 0.907 203 Q CB 1.419 30.108 28.738 -0.081 0.000 1.171 203 Q HN 0.724 nan 8.270 nan 0.000 0.381 204 I N -0.514 119.703 120.570 -0.589 0.000 3.265 204 I HA 0.062 4.230 4.170 -0.004 0.000 0.282 204 I C 0.249 176.182 176.117 -0.307 0.000 1.207 204 I CA 0.279 61.175 61.300 -0.674 0.000 1.449 204 I CB 0.060 37.598 38.000 -0.771 0.000 1.121 204 I HN 0.496 nan 8.210 nan 0.000 0.442 205 D N -1.165 119.107 120.400 -0.213 0.000 2.792 205 D HA 0.018 4.655 4.640 -0.004 0.000 0.335 205 D C 0.690 176.931 176.300 -0.098 0.000 1.353 205 D CA -0.052 53.876 54.000 -0.120 0.000 0.839 205 D CB 0.896 41.644 40.800 -0.088 0.000 1.396 205 D HN -0.205 nan 8.370 nan 0.000 0.479 206 S N -1.177 114.484 115.700 -0.065 0.000 2.461 206 S HA -0.237 4.231 4.470 -0.004 0.000 0.249 206 S C 1.363 175.925 174.600 -0.063 0.000 1.012 206 S CA 2.352 60.520 58.200 -0.052 0.000 0.982 206 S CB -0.699 62.480 63.200 -0.034 0.000 0.764 206 S HN 0.777 nan 8.310 nan 0.000 0.506 207 A N -0.578 122.194 122.820 -0.080 0.000 1.977 207 A HA 0.389 4.707 4.320 -0.004 0.000 0.197 207 A C 0.640 178.140 177.584 -0.140 0.000 1.554 207 A CA -0.344 51.641 52.037 -0.087 0.000 1.037 207 A CB 0.170 19.136 19.000 -0.057 0.000 1.083 207 A HN 0.551 nan 8.150 nan 0.000 0.471 208 Q N 0.605 120.315 119.800 -0.150 0.000 2.261 208 Q HA 0.536 4.874 4.340 -0.004 0.000 0.252 208 Q C -0.922 174.924 176.000 -0.257 0.000 0.915 208 Q CA -0.027 55.654 55.803 -0.204 0.000 0.915 208 Q CB 1.482 30.160 28.738 -0.101 0.000 1.204 208 Q HN 0.288 nan 8.270 nan 0.000 0.421 209 S N 2.507 118.021 115.700 -0.310 0.000 2.540 209 S HA 0.641 5.109 4.470 -0.004 0.000 0.275 209 S C -1.872 172.662 174.600 -0.109 0.000 1.123 209 S CA -0.676 57.394 58.200 -0.218 0.000 0.907 209 S CB 1.078 64.173 63.200 -0.174 0.000 1.081 209 S HN 0.461 nan 8.310 nan 0.000 0.476 210 L N 3.703 124.944 121.223 0.030 0.000 2.441 210 L HA 0.666 5.004 4.340 -0.004 0.000 0.270 210 L C -0.807 176.222 176.870 0.266 0.000 0.973 210 L CA 0.180 55.159 54.840 0.232 0.000 0.842 210 L CB 1.943 44.237 42.059 0.391 0.000 1.239 210 L HN 0.641 nan 8.230 nan 0.000 0.406 211 S N 2.418 118.234 115.700 0.194 0.000 2.475 211 S HA 0.864 5.331 4.470 -0.004 0.000 0.298 211 S C -0.067 174.624 174.600 0.151 0.000 1.119 211 S CA -0.427 57.868 58.200 0.159 0.000 1.085 211 S CB 1.623 64.889 63.200 0.110 0.000 1.028 211 S HN 0.819 nan 8.310 nan 0.000 0.489 212 G N 1.938 110.816 108.800 0.130 0.000 2.416 212 G HA2 0.657 4.615 3.960 -0.004 0.000 0.324 212 G HA3 0.657 4.615 3.960 -0.004 0.000 0.324 212 G C -1.478 173.482 174.900 0.100 0.000 1.194 212 G CA -0.450 44.717 45.100 0.112 0.000 0.922 212 G HN 0.489 nan 8.290 nan 0.000 0.467 213 L N 2.145 123.432 121.223 0.108 0.000 2.381 213 L HA 0.651 4.989 4.340 -0.004 0.000 0.274 213 L C 0.086 177.030 176.870 0.125 0.000 0.988 213 L CA -1.028 53.874 54.840 0.104 0.000 0.824 213 L CB 2.146 44.260 42.059 0.091 0.000 1.263 213 L HN 0.538 nan 8.230 nan 0.000 0.410 214 V N 0.806 120.796 119.914 0.127 0.000 2.823 214 V HA 0.794 4.912 4.120 -0.004 0.000 0.312 214 V C -0.584 175.610 176.094 0.167 0.000 1.072 214 V CA -0.629 61.766 62.300 0.159 0.000 0.937 214 V CB 2.201 34.117 31.823 0.156 0.000 1.013 214 V HN 0.783 nan 8.190 nan 0.000 0.430 215 R N 2.552 123.171 120.500 0.197 0.000 2.604 215 R HA 0.516 4.854 4.340 -0.004 0.000 0.281 215 R C -2.263 174.205 176.300 0.281 0.000 1.020 215 R CA -0.606 55.617 56.100 0.205 0.000 0.899 215 R CB 2.685 33.068 30.300 0.138 0.000 1.205 215 R HN 0.945 nan 8.270 nan 0.000 0.450 216 Y N 2.721 123.114 120.300 0.155 0.000 2.361 216 Y HA 0.375 4.923 4.550 -0.004 0.000 0.337 216 Y C -1.729 174.281 175.900 0.183 0.000 0.965 216 Y CA -0.834 57.362 58.100 0.160 0.000 1.091 216 Y CB 1.343 39.888 38.460 0.141 0.000 1.182 216 Y HN 0.619 nan 8.280 nan 0.000 0.450 217 Y N 6.737 126.773 120.300 -0.441 0.000 2.429 217 Y HA 0.549 5.097 4.550 -0.004 0.000 0.342 217 Y C -1.388 174.159 175.900 -0.589 0.000 1.004 217 Y CA -0.772 57.120 58.100 -0.347 0.000 1.075 217 Y CB 1.272 39.617 38.460 -0.190 0.000 1.214 217 Y HN 0.734 nan 8.280 nan 0.000 0.455 218 N N 4.676 122.907 118.700 -0.782 0.000 2.425 218 N HA 0.184 4.921 4.740 -0.004 0.000 0.289 218 N C -2.493 172.655 175.510 -0.604 0.000 1.074 218 N CA -0.383 52.344 53.050 -0.537 0.000 0.905 218 N CB 1.604 39.962 38.487 -0.215 0.000 1.586 218 N HN 0.803 nan 8.380 nan 0.000 0.490 219 N N 2.538 120.996 118.700 -0.403 0.000 2.448 219 N HA 0.286 5.023 4.740 -0.004 0.000 0.279 219 N C -1.754 173.675 175.510 -0.135 0.000 1.025 219 N CA -0.273 52.624 53.050 -0.254 0.000 0.898 219 N CB 1.047 39.448 38.487 -0.145 0.000 1.303 219 N HN 0.363 nan 8.380 nan 0.000 0.495 220 D N 1.662 122.006 120.400 -0.093 0.000 2.280 220 D HA 0.526 5.163 4.640 -0.004 0.000 0.243 220 D C -0.556 175.720 176.300 -0.040 0.000 1.129 220 D CA -0.001 53.967 54.000 -0.053 0.000 0.848 220 D CB 1.448 42.229 40.800 -0.031 0.000 1.107 220 D HN 0.560 nan 8.370 nan 0.000 0.471 221 A N 2.026 124.827 122.820 -0.033 0.000 2.386 221 A HA 0.839 5.156 4.320 -0.004 0.000 0.311 221 A C -0.033 177.542 177.584 -0.015 0.000 1.068 221 A CA -0.831 51.194 52.037 -0.020 0.000 0.743 221 A CB 1.231 20.222 19.000 -0.015 0.000 1.258 221 A HN 0.494 nan 8.150 nan 0.000 0.429 222 R N 1.889 122.382 120.500 -0.011 0.000 2.246 222 R HA 0.697 5.035 4.340 -0.004 0.000 0.332 222 R C -0.349 175.946 176.300 -0.008 0.000 0.974 222 R CA 0.131 56.225 56.100 -0.010 0.000 0.837 222 R CB -0.080 30.213 30.300 -0.011 0.000 1.145 222 R HN 1.105 nan 8.270 nan 0.000 0.467 223 E N 1.800 121.995 120.200 -0.007 0.000 2.423 223 E HA 0.539 4.886 4.350 -0.004 0.000 0.280 223 E C -2.934 173.663 176.600 -0.006 0.000 1.030 223 E CA -2.296 54.100 56.400 -0.006 0.000 0.812 223 E CB 2.154 31.853 29.700 -0.002 0.000 1.313 223 E HN 0.274 nan 8.360 nan 0.000 0.456 224 P HA -0.025 nan 4.420 nan 0.000 0.269 224 P C 0.607 177.901 177.300 -0.010 0.000 1.211 224 P CA 0.674 63.767 63.100 -0.012 0.000 0.781 224 P CB 0.463 32.152 31.700 -0.019 0.000 0.877 225 K N 1.403 121.797 120.400 -0.011 0.000 2.063 225 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 225 K C 1.007 177.606 176.600 -0.002 0.000 1.048 225 K CA 2.007 58.293 56.287 -0.002 0.000 0.928 225 K CB -1.145 31.358 32.500 0.005 0.000 0.713 225 K HN 0.587 nan 8.250 nan 0.000 0.442 226 N N 0.351 119.024 118.700 -0.046 0.000 2.485 226 N HA 0.173 4.911 4.740 -0.004 0.000 0.243 226 N C -2.396 173.083 175.510 -0.051 0.000 0.987 226 N CA -2.709 50.285 53.050 -0.093 0.000 0.940 226 N CB 1.956 40.255 38.487 -0.313 0.000 1.122 226 N HN 0.031 nan 8.380 nan 0.000 0.509 227 P HA 0.054 nan 4.420 nan 0.000 0.255 227 P C 0.237 177.540 177.300 0.004 0.000 1.248 227 P CA 0.590 63.692 63.100 0.003 0.000 0.807 227 P CB 0.438 32.149 31.700 0.018 0.000 1.150 228 Q N 0.028 119.833 119.800 0.007 0.000 2.444 228 Q HA 0.056 4.393 4.340 -0.004 0.000 0.206 228 Q C 0.630 176.629 176.000 -0.003 0.000 0.948 228 Q CA 0.625 56.438 55.803 0.017 0.000 0.946 228 Q CB 0.030 28.809 28.738 0.067 0.000 1.027 228 Q HN 0.302 nan 8.270 nan 0.000 0.513 229 T N -3.325 111.214 114.554 -0.024 0.000 2.888 229 T HA 0.311 4.658 4.350 -0.004 0.000 0.284 229 T C 0.926 175.618 174.700 -0.012 0.000 1.017 229 T CA -0.693 61.395 62.100 -0.018 0.000 1.022 229 T CB 2.080 70.928 68.868 -0.034 0.000 1.013 229 T HN -0.075 nan 8.240 nan 0.000 0.465 230 V N 0.958 120.870 119.914 -0.004 0.000 2.223 230 V HA 0.005 4.123 4.120 -0.004 0.000 0.244 230 V C 1.058 177.149 176.094 -0.005 0.000 1.045 230 V CA 1.362 63.659 62.300 -0.005 0.000 1.000 230 V CB -0.861 30.961 31.823 -0.001 0.000 0.635 230 V HN 0.946 nan 8.190 nan 0.000 0.445 231 E N 1.080 121.279 120.200 -0.001 0.000 2.459 231 E HA 0.317 4.665 4.350 -0.004 0.000 0.264 231 E C -0.071 176.524 176.600 -0.008 0.000 1.055 231 E CA 0.733 57.132 56.400 -0.002 0.000 0.957 231 E CB 0.571 30.272 29.700 0.002 0.000 0.952 231 E HN 0.701 nan 8.360 nan 0.000 0.448 232 A N 1.808 124.624 122.820 -0.006 0.000 2.318 232 A HA 0.367 4.685 4.320 -0.004 0.000 0.317 232 A C -0.282 177.299 177.584 -0.006 0.000 1.159 232 A CA -0.516 51.516 52.037 -0.008 0.000 0.799 232 A CB 1.335 20.330 19.000 -0.008 0.000 1.194 232 A HN 0.357 nan 8.150 nan 0.000 0.479 233 S N 1.871 117.567 115.700 -0.007 0.000 2.456 233 S HA 0.383 4.851 4.470 -0.004 0.000 0.316 233 S C 1.312 175.911 174.600 -0.002 0.000 1.089 233 S CA -0.035 58.163 58.200 -0.004 0.000 1.101 233 S CB 0.812 64.009 63.200 -0.006 0.000 0.995 233 S HN 0.882 nan 8.310 nan 0.000 0.468 234 E N 4.216 124.416 120.200 0.000 0.000 2.276 234 E HA -0.245 4.102 4.350 -0.004 0.000 0.226 234 E C 1.012 177.614 176.600 0.003 0.000 1.090 234 E CA 2.610 59.011 56.400 0.002 0.000 0.930 234 E CB -0.794 28.908 29.700 0.003 0.000 0.791 234 E HN 0.615 nan 8.360 nan 0.000 0.467 235 S N -2.383 113.320 115.700 0.004 0.000 2.475 235 S HA 0.189 4.657 4.470 -0.004 0.000 0.270 235 S C 1.344 175.950 174.600 0.009 0.000 1.026 235 S CA 0.469 58.673 58.200 0.007 0.000 1.437 235 S CB -0.436 62.769 63.200 0.009 0.000 1.215 235 S HN 0.249 nan 8.310 nan 0.000 0.648 236 S N 1.919 117.622 115.700 0.005 0.000 2.362 236 S HA 0.183 4.651 4.470 -0.004 0.000 0.221 236 S C 0.797 175.396 174.600 -0.001 0.000 1.032 236 S CA 0.442 58.645 58.200 0.005 0.000 0.973 236 S CB -0.282 62.919 63.200 0.002 0.000 0.849 236 S HN 0.651 nan 8.310 nan 0.000 0.465 237 N N 1.863 120.558 118.700 -0.008 0.000 2.791 237 N HA 0.219 4.957 4.740 -0.004 0.000 0.265 237 N C -3.185 172.318 175.510 -0.011 0.000 1.580 237 N CA -1.523 51.517 53.050 -0.017 0.000 0.809 237 N CB 1.202 39.669 38.487 -0.035 0.000 1.178 237 N HN 0.141 nan 8.380 nan 0.000 0.499 238 P HA 0.118 nan 4.420 nan 0.000 0.274 238 P C 0.169 177.468 177.300 -0.003 0.000 1.231 238 P CA -0.360 62.740 63.100 -0.001 0.000 0.790 238 P CB 0.890 32.592 31.700 0.004 0.000 0.951 239 M N 1.687 121.285 119.600 -0.003 0.000 2.252 239 M HA 0.122 4.599 4.480 -0.004 0.000 0.329 239 M C 0.457 176.756 176.300 -0.002 0.000 1.101 239 M CA 0.304 55.602 55.300 -0.004 0.000 1.117 239 M CB -0.218 32.379 32.600 -0.005 0.000 1.563 239 M HN 0.276 nan 8.290 nan 0.000 0.445 240 V N -0.402 119.510 119.914 -0.003 0.000 3.181 240 V HA 0.647 4.765 4.120 -0.004 0.000 0.308 240 V C -1.206 174.885 176.094 -0.004 0.000 1.214 240 V CA -1.106 61.193 62.300 -0.002 0.000 1.053 240 V CB 2.646 34.469 31.823 -0.001 0.000 1.069 240 V HN 0.665 nan 8.190 nan 0.000 0.441 241 D N 1.621 122.020 120.400 -0.003 0.000 2.460 241 D HA 0.514 5.152 4.640 -0.004 0.000 0.232 241 D C -0.359 175.935 176.300 -0.009 0.000 1.079 241 D CA -0.010 53.986 54.000 -0.006 0.000 0.864 241 D CB 1.624 42.422 40.800 -0.003 0.000 1.048 241 D HN 0.673 nan 8.370 nan 0.000 0.523 242 R N 0.850 121.339 120.500 -0.018 0.000 2.428 242 R HA 0.510 4.847 4.340 -0.004 0.000 0.294 242 R C -0.475 175.799 176.300 -0.043 0.000 1.000 242 R CA -0.475 55.605 56.100 -0.032 0.000 0.960 242 R CB 1.073 31.351 30.300 -0.038 0.000 1.076 242 R HN 0.225 nan 8.270 nan 0.000 0.475 243 S N 2.083 117.750 115.700 -0.055 0.000 2.478 243 S HA 0.457 4.925 4.470 -0.004 0.000 0.312 243 S C -1.100 173.422 174.600 -0.129 0.000 1.094 243 S CA -0.546 57.612 58.200 -0.070 0.000 1.081 243 S CB 1.408 64.591 63.200 -0.030 0.000 1.007 243 S HN 0.618 nan 8.310 nan 0.000 0.475 244 T N 6.027 120.476 114.554 -0.176 0.000 2.779 244 T HA 0.585 4.932 4.350 -0.004 0.000 0.280 244 T C -0.552 174.002 174.700 -0.244 0.000 0.987 244 T CA -0.448 61.475 62.100 -0.294 0.000 0.966 244 T CB 0.519 69.100 68.868 -0.479 0.000 0.933 244 T HN 0.643 nan 8.240 nan 0.000 0.442 245 I N 2.982 123.403 120.570 -0.249 0.000 2.500 245 I HA 0.358 4.525 4.170 -0.004 0.000 0.286 245 I C -0.403 175.592 176.117 -0.204 0.000 1.063 245 I CA -0.737 60.432 61.300 -0.219 0.000 1.062 245 I CB 2.253 40.160 38.000 -0.154 0.000 1.223 245 I HN 0.462 nan 8.210 nan 0.000 0.435 246 Q N 5.957 125.654 119.800 -0.172 0.000 2.309 246 Q HA 0.658 4.996 4.340 -0.004 0.000 0.264 246 Q C -1.155 174.786 176.000 -0.099 0.000 1.008 246 Q CA -0.801 54.921 55.803 -0.136 0.000 0.853 246 Q CB 2.309 30.983 28.738 -0.106 0.000 1.314 246 Q HN 0.557 nan 8.270 nan 0.000 0.448 247 R N 2.260 122.712 120.500 -0.080 0.000 2.515 247 R HA 0.420 4.758 4.340 -0.004 0.000 0.291 247 R C -1.640 174.677 176.300 0.029 0.000 1.046 247 R CA -0.485 55.667 56.100 0.086 0.000 0.914 247 R CB 1.640 32.114 30.300 0.290 0.000 1.191 247 R HN 0.614 nan 8.270 nan 0.000 0.435 248 D N 1.494 122.007 120.400 0.188 0.000 2.619 248 D HA 0.599 5.237 4.640 -0.004 0.000 0.241 248 D C -1.164 175.331 176.300 0.324 0.000 1.087 248 D CA -0.471 53.644 54.000 0.191 0.000 0.851 248 D CB 2.457 43.306 40.800 0.082 0.000 1.474 248 D HN 0.541 nan 8.370 nan 0.000 0.478 249 A N 2.010 125.068 122.820 0.398 0.000 2.427 249 A HA 0.531 4.849 4.320 -0.004 0.000 0.298 249 A C -1.132 176.626 177.584 0.289 0.000 1.036 249 A CA -0.656 51.572 52.037 0.319 0.000 0.701 249 A CB 2.143 21.328 19.000 0.308 0.000 1.250 249 A HN 0.477 nan 8.150 nan 0.000 0.412 250 Q N 1.789 121.718 119.800 0.215 0.000 2.305 250 Q HA 0.666 5.004 4.340 -0.004 0.000 0.271 250 Q C -2.313 173.791 176.000 0.173 0.000 1.046 250 Q CA -0.668 55.264 55.803 0.215 0.000 0.798 250 Q CB 1.918 30.760 28.738 0.173 0.000 1.286 250 Q HN 0.709 nan 8.270 nan 0.000 0.435 251 L N 3.122 124.452 121.223 0.178 0.000 2.322 251 L HA 0.687 5.025 4.340 -0.004 0.000 0.281 251 L C -1.146 175.830 176.870 0.177 0.000 1.014 251 L CA 0.074 55.011 54.840 0.161 0.000 0.815 251 L CB 1.971 44.115 42.059 0.140 0.000 1.247 251 L HN 0.756 nan 8.230 nan 0.000 0.421 252 S N 3.745 119.551 115.700 0.177 0.000 2.548 252 S HA 0.646 5.114 4.470 -0.004 0.000 0.286 252 S C -1.296 173.440 174.600 0.226 0.000 1.098 252 S CA -0.640 57.672 58.200 0.187 0.000 0.930 252 S CB 1.470 64.754 63.200 0.139 0.000 1.070 252 S HN 0.550 nan 8.310 nan 0.000 0.480 253 Y N 1.717 122.061 120.300 0.074 0.000 2.391 253 Y HA 0.721 5.269 4.550 -0.004 0.000 0.341 253 Y C -0.859 175.061 175.900 0.033 0.000 0.965 253 Y CA -0.674 57.458 58.100 0.052 0.000 1.067 253 Y CB 1.612 40.103 38.460 0.052 0.000 1.199 253 Y HN 0.925 nan 8.280 nan 0.000 0.450 254 K N 5.642 125.693 120.400 -0.583 0.000 2.292 254 K HA 0.583 4.901 4.320 -0.004 0.000 0.257 254 K C -2.356 173.827 176.600 -0.696 0.000 0.940 254 K CA -0.750 55.259 56.287 -0.463 0.000 0.811 254 K CB 1.534 33.901 32.500 -0.222 0.000 1.120 254 K HN 0.654 nan 8.250 nan 0.000 0.428 255 L N 4.022 124.974 121.223 -0.451 0.000 2.457 255 L HA 0.648 4.986 4.340 -0.004 0.000 0.252 255 L C -1.465 175.328 176.870 -0.128 0.000 1.132 255 L CA -0.096 54.567 54.840 -0.296 0.000 0.938 255 L CB 1.061 43.030 42.059 -0.150 0.000 1.246 255 L HN 0.714 nan 8.230 nan 0.000 0.476 256 A N 5.272 128.022 122.820 -0.116 0.000 2.536 256 A HA 0.807 5.124 4.320 -0.004 0.000 0.329 256 A C -2.646 174.912 177.584 -0.043 0.000 1.321 256 A CA -1.309 50.693 52.037 -0.059 0.000 0.804 256 A CB -0.021 18.946 19.000 -0.056 0.000 1.126 256 A HN 0.489 nan 8.150 nan 0.000 0.480 257 P HA 0.018 nan 4.420 nan 0.000 0.266 257 P C 0.887 178.187 177.300 -0.001 0.000 1.195 257 P CA -0.041 63.053 63.100 -0.010 0.000 0.768 257 P CB 0.689 32.393 31.700 0.008 0.000 0.838 258 Q N 2.160 121.957 119.800 -0.006 0.000 2.096 258 Q HA -0.105 4.233 4.340 -0.004 0.000 0.204 258 Q C 1.875 177.880 176.000 0.009 0.000 0.982 258 Q CA 2.237 58.038 55.803 -0.004 0.000 0.850 258 Q CB -0.799 27.935 28.738 -0.007 0.000 0.901 258 Q HN 0.690 nan 8.270 nan 0.000 0.422 259 G N 0.137 108.949 108.800 0.020 0.000 3.284 259 G HA2 0.005 3.963 3.960 -0.004 0.000 0.236 259 G HA3 0.005 3.963 3.960 -0.004 0.000 0.236 259 G C 0.057 174.992 174.900 0.057 0.000 1.158 259 G CA -0.399 44.720 45.100 0.032 0.000 0.774 259 G HN 0.198 nan 8.290 nan 0.000 0.545 260 N N 0.736 119.475 118.700 0.064 0.000 2.437 260 N HA 0.196 4.933 4.740 -0.004 0.000 0.243 260 N C 0.272 175.854 175.510 0.120 0.000 1.041 260 N CA -0.377 52.742 53.050 0.116 0.000 0.940 260 N CB 0.933 39.483 38.487 0.105 0.000 1.133 260 N HN -0.122 nan 8.380 nan 0.000 0.506 261 D N 2.293 122.779 120.400 0.144 0.000 2.348 261 D HA -0.033 4.605 4.640 -0.004 0.000 0.211 261 D C 0.645 176.952 176.300 0.011 0.000 0.998 261 D CA 0.650 54.667 54.000 0.028 0.000 0.873 261 D CB 0.180 40.938 40.800 -0.071 0.000 0.925 261 D HN 0.674 nan 8.370 nan 0.000 0.524 262 W N 0.316 121.636 121.300 0.033 0.000 2.704 262 W HA 0.219 4.876 4.660 -0.004 0.000 0.266 262 W C 0.462 177.009 176.519 0.046 0.000 1.266 262 W CA -0.352 57.024 57.345 0.051 0.000 1.377 262 W CB 0.072 29.561 29.460 0.049 0.000 1.082 262 W HN -0.160 nan 8.180 nan 0.000 0.608 263 L N 2.530 123.899 121.223 0.245 0.000 2.342 263 L HA 0.429 4.767 4.340 -0.004 0.000 0.276 263 L C -0.872 176.035 176.870 0.062 0.000 0.997 263 L CA -0.769 54.150 54.840 0.132 0.000 0.838 263 L CB 0.769 42.892 42.059 0.107 0.000 1.224 263 L HN -0.056 nan 8.230 nan 0.000 0.416 264 N N 4.200 122.913 118.700 0.022 0.000 2.732 264 N HA 0.565 5.302 4.740 -0.004 0.000 0.235 264 N C -1.529 173.957 175.510 -0.040 0.000 1.466 264 N CA 0.103 53.144 53.050 -0.015 0.000 0.751 264 N CB 1.068 39.547 38.487 -0.012 0.000 1.317 264 N HN 0.649 nan 8.380 nan 0.000 0.525 265 A N 1.395 124.191 122.820 -0.039 0.000 2.294 265 A HA 0.775 5.093 4.320 -0.004 0.000 0.330 265 A C -0.699 176.864 177.584 -0.035 0.000 1.133 265 A CA -0.339 51.677 52.037 -0.036 0.000 0.836 265 A CB 0.685 19.686 19.000 0.001 0.000 1.190 265 A HN 0.676 nan 8.150 nan 0.000 0.492 266 D N -1.119 119.285 120.400 0.006 0.000 2.570 266 D HA 0.682 5.320 4.640 -0.004 0.000 0.244 266 D C -0.763 175.612 176.300 0.127 0.000 1.178 266 D CA -0.143 53.886 54.000 0.048 0.000 0.881 266 D CB 1.647 42.457 40.800 0.016 0.000 1.453 266 D HN 0.771 nan 8.370 nan 0.000 0.447 267 A N -0.932 122.005 122.820 0.194 0.000 2.398 267 A HA 0.828 5.146 4.320 -0.004 0.000 0.301 267 A C -0.741 176.968 177.584 0.209 0.000 1.041 267 A CA -0.625 51.535 52.037 0.206 0.000 0.711 267 A CB 1.298 20.431 19.000 0.221 0.000 1.240 267 A HN 0.895 nan 8.150 nan 0.000 0.420 268 K N 1.516 122.041 120.400 0.208 0.000 2.375 268 K HA 0.856 5.174 4.320 -0.004 0.000 0.249 268 K C -0.717 176.026 176.600 0.238 0.000 0.942 268 K CA -0.091 56.336 56.287 0.232 0.000 0.806 268 K CB 1.349 34.000 32.500 0.252 0.000 1.227 268 K HN 1.672 nan 8.250 nan 0.000 0.430 269 I N -1.247 119.456 120.570 0.220 0.000 2.608 269 I HA 0.935 5.103 4.170 -0.004 0.000 0.295 269 I C -0.680 175.584 176.117 0.245 0.000 1.049 269 I CA -1.352 60.035 61.300 0.144 0.000 1.063 269 I CB 1.973 40.025 38.000 0.086 0.000 1.248 269 I HN 0.877 nan 8.210 nan 0.000 0.424 270 Y N 2.200 122.589 120.300 0.148 0.000 2.609 270 Y HA 0.746 5.294 4.550 -0.003 0.000 0.336 270 Y C -2.053 173.998 175.900 0.252 0.000 1.129 270 Y CA -1.378 56.824 58.100 0.169 0.000 1.040 270 Y CB 1.172 39.690 38.460 0.098 0.000 1.310 270 Y HN 0.907 nan 8.280 nan 0.000 0.460 271 W N 1.994 123.443 121.300 0.248 0.000 3.129 271 W HA 0.741 5.398 4.660 -0.005 0.000 0.333 271 W C -1.830 174.791 176.519 0.169 0.000 1.141 271 W CA -0.782 56.661 57.345 0.162 0.000 1.224 271 W CB 2.439 31.959 29.460 0.100 0.000 1.393 271 W HN 0.744 nan 8.180 nan 0.000 0.499 272 S N 3.963 119.309 115.700 -0.590 0.000 2.677 272 S HA 0.411 4.878 4.470 -0.004 0.000 0.283 272 S C -1.437 172.686 174.600 -0.794 0.000 1.159 272 S CA -0.626 57.222 58.200 -0.586 0.000 1.001 272 S CB 0.828 63.898 63.200 -0.217 0.000 1.032 272 S HN 0.519 nan 8.310 nan 0.000 0.487 273 E N 3.302 122.995 120.200 -0.845 0.000 2.224 273 E HA 0.693 5.040 4.350 -0.004 0.000 0.265 273 E C -1.323 175.122 176.600 -0.258 0.000 0.878 273 E CA -0.926 55.160 56.400 -0.523 0.000 0.759 273 E CB 1.607 30.991 29.700 -0.526 0.000 1.164 273 E HN 0.299 nan 8.360 nan 0.000 0.414 274 V N 3.520 123.335 119.914 -0.166 0.000 2.483 274 V HA 0.565 4.682 4.120 -0.004 0.000 0.295 274 V C -0.028 175.977 176.094 -0.149 0.000 1.035 274 V CA -0.874 61.342 62.300 -0.139 0.000 0.896 274 V CB 1.302 33.077 31.823 -0.080 0.000 0.986 274 V HN 0.690 nan 8.190 nan 0.000 0.447 275 R N 4.571 124.960 120.500 -0.185 0.000 2.513 275 R HA 0.699 5.036 4.340 -0.004 0.000 0.301 275 R C -1.490 174.637 176.300 -0.289 0.000 0.968 275 R CA -0.620 55.331 56.100 -0.248 0.000 0.872 275 R CB 2.466 32.720 30.300 -0.077 0.000 1.177 275 R HN 0.622 nan 8.270 nan 0.000 0.444 276 I N 2.322 122.656 120.570 -0.393 0.000 2.439 276 I HA 0.277 4.445 4.170 -0.004 0.000 0.283 276 I C -0.821 175.128 176.117 -0.280 0.000 1.023 276 I CA -0.787 60.326 61.300 -0.311 0.000 1.100 276 I CB 1.953 39.771 38.000 -0.304 0.000 1.238 276 I HN 0.484 nan 8.210 nan 0.000 0.445 277 N N 4.755 123.382 118.700 -0.121 0.000 2.296 277 N HA 0.739 5.476 4.740 -0.004 0.000 0.294 277 N C -1.241 174.269 175.510 -0.000 0.000 1.033 277 N CA -0.329 52.728 53.050 0.012 0.000 0.839 277 N CB 2.097 40.683 38.487 0.164 0.000 1.395 277 N HN 0.699 nan 8.380 nan 0.000 0.479 278 A N 1.924 124.751 122.820 0.013 0.000 2.331 278 A HA 0.778 5.096 4.320 -0.004 0.000 0.320 278 A C 0.290 177.887 177.584 0.022 0.000 1.138 278 A CA 0.497 52.538 52.037 0.007 0.000 0.790 278 A CB 0.384 19.382 19.000 -0.004 0.000 1.206 278 A HN 1.239 nan 8.150 nan 0.000 0.470 287 Y N 1.943 122.210 120.300 -0.055 0.000 2.376 287 Y HA 0.779 5.326 4.550 -0.004 0.000 0.340 287 Y C -0.230 175.585 175.900 -0.141 0.000 0.965 287 Y CA -1.042 57.012 58.100 -0.077 0.000 1.078 287 Y CB 1.676 40.120 38.460 -0.027 0.000 1.193 287 Y HN 0.561 nan 8.280 nan 0.000 0.452 288 R N 4.943 124.958 120.500 -0.809 0.000 2.476 288 R HA 0.320 4.658 4.340 -0.004 0.000 0.305 288 R C -1.456 174.364 176.300 -0.800 0.000 0.965 288 R CA -0.841 54.718 56.100 -0.901 0.000 0.867 288 R CB 2.093 31.567 30.300 -1.378 0.000 1.176 288 R HN 0.735 nan 8.270 nan 0.000 0.447 289 E N 2.639 122.634 120.200 -0.342 0.000 2.222 289 E HA 0.230 4.577 4.350 -0.004 0.000 0.267 289 E C -1.494 175.176 176.600 0.117 0.000 0.884 289 E CA -0.620 55.683 56.400 -0.162 0.000 0.764 289 E CB 2.110 31.818 29.700 0.014 0.000 1.169 289 E HN 0.471 nan 8.360 nan 0.000 0.413 290 Q N 4.445 124.279 119.800 0.056 0.000 2.305 290 Q HA 0.479 4.817 4.340 -0.004 0.000 0.271 290 Q C -1.681 174.312 176.000 -0.012 0.000 1.046 290 Q CA -0.670 55.177 55.803 0.073 0.000 0.798 290 Q CB 1.486 30.287 28.738 0.106 0.000 1.286 290 Q HN 0.614 nan 8.270 nan 0.000 0.435 291 I N 2.801 123.369 120.570 -0.003 0.000 2.468 291 I HA 0.303 4.470 4.170 -0.004 0.000 0.285 291 I C -0.623 175.482 176.117 -0.020 0.000 1.039 291 I CA -0.521 60.739 61.300 -0.066 0.000 1.074 291 I CB 2.297 40.317 38.000 0.032 0.000 1.228 291 I HN 0.561 nan 8.210 nan 0.000 0.436 292 T N 5.550 120.067 114.554 -0.061 0.000 2.829 292 T HA 0.788 5.136 4.350 -0.004 0.000 0.280 292 T C -0.942 173.799 174.700 0.068 0.000 0.999 292 T CA -0.513 61.623 62.100 0.059 0.000 0.983 292 T CB 1.082 70.004 68.868 0.089 0.000 0.968 292 T HN 0.710 nan 8.240 nan 0.000 0.446 293 K N 2.201 122.668 120.400 0.112 0.000 2.562 293 K HA 0.820 5.138 4.320 -0.004 0.000 0.267 293 K C -0.407 176.062 176.600 -0.219 0.000 0.938 293 K CA -1.090 55.206 56.287 0.015 0.000 0.840 293 K CB 1.548 34.151 32.500 0.172 0.000 1.390 293 K HN 1.007 nan 8.250 nan 0.000 0.428 294 G N -0.023 108.359 108.800 -0.697 0.000 2.321 294 G HA2 0.626 4.584 3.960 -0.004 0.000 0.296 294 G HA3 0.626 4.584 3.960 -0.004 0.000 0.296 294 G C -1.904 172.536 174.900 -0.766 0.000 1.287 294 G CA -0.425 44.292 45.100 -0.637 0.000 0.846 294 G HN 0.935 nan 8.290 nan 0.000 0.508 295 A N -0.380 122.313 122.820 -0.211 0.000 2.488 295 A HA 0.913 5.231 4.320 -0.004 0.000 0.298 295 A C -0.609 177.109 177.584 0.223 0.000 1.044 295 A CA -0.430 51.632 52.037 0.042 0.000 0.693 295 A CB 2.015 21.075 19.000 0.100 0.000 1.272 295 A HN 0.975 nan 8.150 nan 0.000 0.402 296 R N 1.442 122.103 120.500 0.268 0.000 2.686 296 R HA 0.749 5.087 4.340 -0.004 0.000 0.283 296 R C -2.243 174.196 176.300 0.232 0.000 0.978 296 R CA -0.666 55.617 56.100 0.305 0.000 0.897 296 R CB 1.657 32.163 30.300 0.344 0.000 1.192 296 R HN 0.730 nan 8.270 nan 0.000 0.457 297 L N 2.187 123.531 121.223 0.202 0.000 2.431 297 L HA 0.580 4.918 4.340 -0.004 0.000 0.266 297 L C -1.545 175.360 176.870 0.059 0.000 0.978 297 L CA -0.110 54.802 54.840 0.119 0.000 0.822 297 L CB 2.059 44.166 42.059 0.080 0.000 1.310 297 L HN 0.854 nan 8.230 nan 0.000 0.409 298 E N 2.932 123.151 120.200 0.032 0.000 2.378 298 E HA 0.420 4.767 4.350 -0.004 0.000 0.283 298 E C -1.971 174.557 176.600 -0.120 0.000 0.979 298 E CA -0.624 55.763 56.400 -0.021 0.000 0.795 298 E CB 1.643 31.435 29.700 0.152 0.000 1.221 298 E HN 0.665 nan 8.360 nan 0.000 0.428 299 N N 1.695 120.192 118.700 -0.338 0.000 2.284 299 N HA 0.522 5.260 4.740 -0.004 0.000 0.289 299 N C -1.860 173.398 175.510 -0.420 0.000 1.179 299 N CA -0.574 52.262 53.050 -0.357 0.000 0.774 299 N CB 1.610 39.873 38.487 -0.374 0.000 1.548 299 N HN 0.362 nan 8.380 nan 0.000 0.473 300 R N 0.528 120.915 120.500 -0.189 0.000 2.445 300 R HA 0.651 4.989 4.340 -0.004 0.000 0.308 300 R C -1.064 175.238 176.300 0.005 0.000 0.961 300 R CA -0.551 55.496 56.100 -0.088 0.000 0.862 300 R CB 1.618 31.898 30.300 -0.033 0.000 1.144 300 R HN 0.502 nan 8.270 nan 0.000 0.447 301 S N 1.111 116.868 115.700 0.096 0.000 2.647 301 S HA 0.288 4.756 4.470 -0.004 0.000 0.300 301 S C -0.689 173.911 174.600 0.000 0.000 1.129 301 S CA -1.065 57.180 58.200 0.075 0.000 1.029 301 S CB 1.737 65.038 63.200 0.168 0.000 1.007 301 S HN 0.608 nan 8.310 nan 0.000 0.484 302 T N 2.667 117.175 114.554 -0.076 0.000 2.814 302 T HA 0.506 4.854 4.350 -0.004 0.000 0.297 302 T C -0.124 174.434 174.700 -0.236 0.000 0.956 302 T CA -0.476 61.562 62.100 -0.103 0.000 1.123 302 T CB 0.080 68.893 68.868 -0.092 0.000 0.902 302 T HN 0.458 nan 8.240 nan 0.000 0.528 303 L N 1.953 123.077 121.223 -0.166 0.000 2.354 303 L HA 0.602 4.940 4.340 -0.004 0.000 0.269 303 L C 1.060 177.872 176.870 -0.096 0.000 1.005 303 L CA -1.208 53.483 54.840 -0.247 0.000 0.819 303 L CB 1.355 43.290 42.059 -0.207 0.000 1.311 303 L HN 0.982 nan 8.230 nan 0.000 0.423 304 F N 0.986 120.857 119.950 -0.132 0.000 3.048 304 F HA -0.252 4.272 4.527 -0.004 0.000 0.269 304 F C 1.361 177.149 175.800 -0.021 0.000 0.960 304 F CA 0.707 58.687 58.000 -0.034 0.000 0.909 304 F CB -2.370 36.655 39.000 0.041 0.000 0.837 304 F HN 0.789 nan 8.300 nan 0.000 0.768 305 A N 0.712 123.496 122.820 -0.060 0.000 1.852 305 A HA -0.078 4.239 4.320 -0.004 0.000 0.217 305 A C 1.434 179.001 177.584 -0.028 0.000 1.215 305 A CA 1.631 53.639 52.037 -0.049 0.000 0.641 305 A CB -0.747 18.217 19.000 -0.060 0.000 0.838 305 A HN 1.798 nan 8.150 nan 0.000 0.450 306 D N 0.059 120.448 120.400 -0.018 0.000 2.498 306 D HA 0.344 4.982 4.640 -0.004 0.000 0.229 306 D C 0.083 176.382 176.300 -0.001 0.000 1.188 306 D CA 0.756 54.752 54.000 -0.008 0.000 1.028 306 D CB -0.364 40.436 40.800 -0.000 0.000 1.087 306 D HN 0.489 nan 8.370 nan 0.000 0.510 307 S N -1.879 113.818 115.700 -0.004 0.000 2.654 307 S HA 0.356 4.823 4.470 -0.004 0.000 0.267 307 S C 1.224 175.821 174.600 -0.004 0.000 1.151 307 S CA -0.565 57.636 58.200 0.003 0.000 0.873 307 S CB -0.488 62.721 63.200 0.015 0.000 1.181 307 S HN 0.220 nan 8.310 nan 0.000 0.489 308 F N 0.258 120.210 119.950 0.003 0.000 2.091 308 F HA 0.495 5.020 4.527 -0.004 0.000 0.299 308 F C 1.442 177.227 175.800 -0.026 0.000 1.103 308 F CA 1.362 59.361 58.000 -0.003 0.000 1.228 308 F CB -1.383 37.623 39.000 0.009 0.000 0.984 308 F HN 1.434 nan 8.300 nan 0.000 0.477 309 A N -0.797 122.002 122.820 -0.036 0.000 2.374 309 A HA 0.590 4.908 4.320 -0.004 0.000 0.305 309 A C -0.369 177.102 177.584 -0.189 0.000 1.053 309 A CA -0.005 51.951 52.037 -0.136 0.000 0.726 309 A CB 1.172 20.066 19.000 -0.176 0.000 1.229 309 A HN 0.509 nan 8.150 nan 0.000 0.431 310 S N 0.842 116.408 115.700 -0.224 0.000 2.429 310 S HA 0.474 4.942 4.470 -0.004 0.000 0.302 310 S C -0.886 173.554 174.600 -0.265 0.000 1.115 310 S CA -0.295 57.804 58.200 -0.168 0.000 1.095 310 S CB -0.099 63.045 63.200 -0.094 0.000 0.987 310 S HN 0.677 nan 8.310 nan 0.000 0.474 311 H N 3.095 122.136 119.070 -0.049 0.000 2.640 311 H HA 0.361 4.915 4.556 -0.004 0.000 0.297 311 H C -0.403 174.903 175.328 -0.037 0.000 1.073 311 H CA -0.559 55.467 56.048 -0.037 0.000 1.305 311 H CB 0.721 30.459 29.762 -0.041 0.000 1.404 311 H HN 0.272 nan 8.280 nan 0.000 0.459 312 L N 5.440 126.700 121.223 0.063 0.000 2.282 312 L HA 0.251 4.589 4.340 -0.004 0.000 0.287 312 L C -1.065 175.867 176.870 0.103 0.000 1.075 312 L CA -0.111 54.761 54.840 0.053 0.000 0.839 312 L CB -0.199 41.873 42.059 0.021 0.000 1.219 312 L HN 0.592 nan 8.230 nan 0.000 0.434 313 L N 4.538 125.841 121.223 0.133 0.000 2.264 313 L HA 0.447 4.784 4.340 -0.004 0.000 0.289 313 L C 0.296 177.338 176.870 0.286 0.000 1.044 313 L CA -0.275 54.701 54.840 0.226 0.000 0.807 313 L CB 1.344 43.540 42.059 0.229 0.000 1.192 313 L HN 0.609 nan 8.230 nan 0.000 0.425 314 T N 3.605 118.331 114.554 0.287 0.000 2.890 314 T HA 0.621 4.969 4.350 -0.004 0.000 0.295 314 T C -1.123 173.770 174.700 0.322 0.000 0.993 314 T CA -0.403 61.807 62.100 0.184 0.000 0.979 314 T CB 0.557 69.490 68.868 0.108 0.000 0.967 314 T HN 0.438 nan 8.240 nan 0.000 0.441 315 Y N 1.552 121.918 120.300 0.111 0.000 2.482 315 Y HA 0.814 5.361 4.550 -0.004 0.000 0.334 315 Y C -0.245 175.436 175.900 -0.365 0.000 1.091 315 Y CA -0.967 57.061 58.100 -0.120 0.000 1.027 315 Y CB 1.074 39.466 38.460 -0.113 0.000 1.306 315 Y HN 0.912 nan 8.280 nan 0.000 0.446 316 G N 0.018 108.110 108.800 -1.179 0.000 2.554 316 G HA2 0.659 4.617 3.960 -0.004 0.000 0.306 316 G HA3 0.659 4.617 3.960 -0.004 0.000 0.306 316 G C -1.390 172.298 174.900 -2.019 0.000 1.320 316 G CA -0.454 43.943 45.100 -1.172 0.000 0.800 316 G HN 1.271 nan 8.290 nan 0.000 0.481 317 G N -1.390 106.798 108.800 -1.021 0.000 2.695 317 G HA2 0.766 4.724 3.960 -0.004 0.000 0.290 317 G HA3 0.766 4.724 3.960 -0.004 0.000 0.290 317 G C -1.531 173.455 174.900 0.143 0.000 1.410 317 G CA 0.030 44.874 45.100 -0.426 0.000 0.844 317 G HN 1.048 nan 8.290 nan 0.000 0.478 318 E N -1.069 119.341 120.200 0.350 0.000 2.451 318 E HA 0.429 4.776 4.350 -0.004 0.000 0.295 318 E C -2.436 174.435 176.600 0.452 0.000 0.966 318 E CA -0.860 55.803 56.400 0.439 0.000 0.808 318 E CB 1.800 31.840 29.700 0.567 0.000 1.242 318 E HN 0.599 nan 8.360 nan 0.000 0.412 319 Y N 5.163 125.630 120.300 0.279 0.000 2.377 319 Y HA 0.667 5.215 4.550 -0.002 0.000 0.339 319 Y C -1.694 174.400 175.900 0.323 0.000 1.011 319 Y CA -0.586 57.661 58.100 0.246 0.000 1.093 319 Y CB 1.135 39.677 38.460 0.137 0.000 1.201 319 Y HN 0.577 nan 8.280 nan 0.000 0.455 320 Y N 3.905 123.811 120.300 -0.658 0.000 2.581 320 Y HA 0.677 5.225 4.550 -0.003 0.000 0.337 320 Y C -1.735 173.850 175.900 -0.524 0.000 1.108 320 Y CA -1.525 56.202 58.100 -0.621 0.000 1.033 320 Y CB 1.277 39.675 38.460 -0.103 0.000 1.318 320 Y HN 0.735 nan 8.280 nan 0.000 0.459 321 R N 2.698 123.029 120.500 -0.282 0.000 2.562 321 R HA 0.535 4.873 4.340 -0.004 0.000 0.298 321 R C -1.429 174.929 176.300 0.097 0.000 0.961 321 R CA -0.549 55.484 56.100 -0.112 0.000 0.881 321 R CB 1.853 32.130 30.300 -0.038 0.000 1.159 321 R HN 0.952 nan 8.270 nan 0.000 0.450 322 Q N 2.285 122.145 119.800 0.099 0.000 2.306 322 Q HA 0.351 4.689 4.340 -0.004 0.000 0.265 322 Q C -1.099 174.936 176.000 0.058 0.000 1.022 322 Q CA -0.808 55.065 55.803 0.116 0.000 0.853 322 Q CB 2.691 31.530 28.738 0.168 0.000 1.327 322 Q HN 0.566 nan 8.270 nan 0.000 0.449 323 E N 1.979 122.209 120.200 0.050 0.000 2.304 323 E HA 0.193 4.540 4.350 -0.004 0.000 0.277 323 E C -1.416 175.202 176.600 0.030 0.000 0.898 323 E CA -0.449 55.974 56.400 0.037 0.000 0.764 323 E CB 2.443 32.182 29.700 0.065 0.000 1.216 323 E HN 0.494 nan 8.360 nan 0.000 0.419 324 Q N 1.119 120.910 119.800 -0.015 0.000 2.433 324 Q HA 0.886 5.224 4.340 -0.004 0.000 0.279 324 Q C -0.513 175.500 176.000 0.023 0.000 1.105 324 Q CA -1.126 54.672 55.803 -0.007 0.000 0.815 324 Q CB 2.757 31.330 28.738 -0.275 0.000 1.403 324 Q HN 0.557 nan 8.270 nan 0.000 0.435 325 G N -0.165 108.747 108.800 0.186 0.000 2.548 325 G HA2 0.472 4.430 3.960 -0.004 0.000 0.301 325 G HA3 0.472 4.430 3.960 -0.004 0.000 0.301 325 G C -1.204 173.911 174.900 0.358 0.000 1.349 325 G CA 0.138 45.363 45.100 0.209 0.000 0.792 325 G HN 0.599 nan 8.290 nan 0.000 0.481 326 S N -2.463 113.425 115.700 0.314 0.000 3.894 326 S HA 0.853 5.321 4.470 -0.004 0.000 0.189 326 S C 0.512 175.302 174.600 0.317 0.000 1.096 326 S CA 1.728 60.151 58.200 0.370 0.000 1.481 326 S CB 0.048 63.421 63.200 0.288 0.000 1.321 326 S HN 2.246 nan 8.310 nan 0.000 0.828 339 T N -2.508 112.133 114.554 0.145 0.000 3.320 339 T HA 0.393 4.740 4.350 -0.004 0.000 0.265 339 T C 1.661 176.444 174.700 0.138 0.000 0.835 339 T CA 0.848 63.029 62.100 0.136 0.000 0.839 339 T CB -0.191 68.755 68.868 0.130 0.000 1.241 339 T HN 1.375 nan 8.240 nan 0.000 0.654 340 G N 1.434 110.304 108.800 0.118 0.000 2.132 340 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.228 340 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.228 340 G C -0.265 174.674 174.900 0.066 0.000 1.000 340 G CA 0.022 45.130 45.100 0.012 0.000 0.693 340 G HN 0.724 nan 8.290 nan 0.000 0.515 341 F N 2.802 122.723 119.950 -0.048 0.000 2.564 341 F HA 0.481 5.006 4.527 -0.003 0.000 0.361 341 F C -1.840 173.953 175.800 -0.012 0.000 1.161 341 F CA -2.431 55.544 58.000 -0.041 0.000 1.198 341 F CB 1.653 40.637 39.000 -0.026 0.000 1.424 341 F HN 0.001 nan 8.300 nan 0.000 0.517 342 P HA 0.023 nan 4.420 nan 0.000 0.272 342 P C -1.019 176.214 177.300 -0.112 0.000 1.230 342 P CA -0.330 62.725 63.100 -0.074 0.000 0.788 342 P CB 0.863 32.525 31.700 -0.064 0.000 0.949 343 Q N 0.439 120.220 119.800 -0.032 0.000 2.294 343 Q HA 0.530 4.868 4.340 -0.004 0.000 0.257 343 Q C -0.995 174.951 176.000 -0.090 0.000 0.955 343 Q CA -0.288 55.494 55.803 -0.035 0.000 0.936 343 Q CB 0.346 29.093 28.738 0.015 0.000 1.188 343 Q HN 0.608 nan 8.270 nan 0.000 0.420 344 A N 2.317 125.082 122.820 -0.092 0.000 2.581 344 A HA 0.881 5.199 4.320 -0.004 0.000 0.290 344 A C -1.673 175.885 177.584 -0.043 0.000 1.119 344 A CA -0.299 51.679 52.037 -0.098 0.000 0.670 344 A CB 1.367 20.358 19.000 -0.014 0.000 1.280 344 A HN 0.648 nan 8.150 nan 0.000 0.425 345 K N -0.293 120.096 120.400 -0.019 0.000 2.502 345 K HA 0.855 5.172 4.320 -0.004 0.000 0.257 345 K C -1.442 175.160 176.600 0.003 0.000 0.938 345 K CA 0.117 56.404 56.287 0.001 0.000 0.819 345 K CB 1.655 34.158 32.500 0.005 0.000 1.333 345 K HN 1.830 nan 8.250 nan 0.000 0.434 346 I N 1.301 121.851 120.570 -0.034 0.000 2.656 346 I HA 0.470 4.638 4.170 -0.004 0.000 0.292 346 I C -1.683 174.318 176.117 -0.192 0.000 1.144 346 I CA -0.649 60.563 61.300 -0.147 0.000 1.038 346 I CB 2.246 40.090 38.000 -0.260 0.000 1.244 346 I HN 0.732 nan 8.210 nan 0.000 0.420 347 D N 7.154 127.417 120.400 -0.228 0.000 2.278 347 D HA 0.424 5.061 4.640 -0.004 0.000 0.245 347 D C -1.289 174.823 176.300 -0.314 0.000 1.052 347 D CA 0.278 54.203 54.000 -0.125 0.000 0.834 347 D CB 1.736 42.633 40.800 0.162 0.000 1.194 347 D HN 0.178 nan 8.370 nan 0.000 0.481 348 F N 0.677 120.464 119.950 -0.271 0.000 2.467 348 F HA 0.359 4.884 4.527 -0.003 0.000 0.336 348 F C 0.640 176.465 175.800 0.042 0.000 1.123 348 F CA -0.469 57.410 58.000 -0.200 0.000 0.964 348 F CB 1.823 40.468 39.000 -0.592 0.000 1.136 348 F HN -0.003 nan 8.300 nan 0.000 0.447 349 S N 1.525 117.412 115.700 0.311 0.000 2.578 349 S HA 0.892 5.359 4.470 -0.004 0.000 0.301 349 S C -0.934 173.813 174.600 0.244 0.000 1.091 349 S CA -0.675 57.708 58.200 0.305 0.000 1.032 349 S CB 1.795 65.126 63.200 0.218 0.000 1.064 349 S HN 0.682 nan 8.310 nan 0.000 0.508 350 S N 0.166 116.035 115.700 0.281 0.000 2.597 350 S HA 0.780 5.248 4.470 -0.004 0.000 0.274 350 S C -0.695 174.084 174.600 0.299 0.000 1.132 350 S CA -0.986 57.373 58.200 0.265 0.000 0.835 350 S CB 1.082 64.480 63.200 0.329 0.000 1.092 350 S HN 1.021 nan 8.310 nan 0.000 0.457 351 G N -0.102 108.853 108.800 0.258 0.000 2.660 351 G HA2 0.800 4.758 3.960 -0.004 0.000 0.294 351 G HA3 0.800 4.758 3.960 -0.004 0.000 0.294 351 G C -1.618 173.439 174.900 0.261 0.000 1.369 351 G CA -0.823 44.331 45.100 0.089 0.000 0.912 351 G HN 1.349 nan 8.290 nan 0.000 0.479 352 W N 0.410 121.788 121.300 0.129 0.000 3.127 352 W HA 0.762 5.419 4.660 -0.004 0.000 0.330 352 W C -2.074 174.546 176.519 0.168 0.000 1.187 352 W CA -1.606 55.818 57.345 0.132 0.000 1.198 352 W CB 1.742 31.247 29.460 0.076 0.000 1.408 352 W HN 0.527 nan 8.180 nan 0.000 0.529 353 L N 2.941 124.338 121.223 0.290 0.000 2.409 353 L HA 0.535 4.873 4.340 -0.004 0.000 0.272 353 L C -0.786 176.251 176.870 0.278 0.000 0.980 353 L CA -0.888 54.097 54.840 0.241 0.000 0.826 353 L CB 1.878 43.999 42.059 0.104 0.000 1.268 353 L HN 0.744 nan 8.230 nan 0.000 0.407 354 Q N 2.886 122.863 119.800 0.295 0.000 2.377 354 Q HA 0.456 4.793 4.340 -0.004 0.000 0.271 354 Q C -1.704 174.402 176.000 0.176 0.000 1.077 354 Q CA -0.710 55.222 55.803 0.216 0.000 0.820 354 Q CB 1.969 30.824 28.738 0.196 0.000 1.347 354 Q HN 0.691 nan 8.270 nan 0.000 0.444 355 D N 2.655 123.139 120.400 0.139 0.000 2.481 355 D HA 0.240 4.877 4.640 -0.004 0.000 0.246 355 D C -1.344 175.013 176.300 0.096 0.000 1.109 355 D CA -0.241 53.840 54.000 0.136 0.000 0.845 355 D CB 1.395 42.291 40.800 0.160 0.000 1.160 355 D HN 0.521 nan 8.370 nan 0.000 0.534 356 E N 3.442 123.685 120.200 0.072 0.000 2.092 356 E HA 0.371 4.719 4.350 -0.004 0.000 0.271 356 E C -0.173 176.419 176.600 -0.012 0.000 0.919 356 E CA -0.474 55.942 56.400 0.027 0.000 0.760 356 E CB 1.802 31.511 29.700 0.014 0.000 1.106 356 E HN 0.408 nan 8.360 nan 0.000 0.408 357 I N 3.080 123.623 120.570 -0.045 0.000 2.339 357 I HA 0.173 4.341 4.170 -0.004 0.000 0.290 357 I C 0.321 176.368 176.117 -0.117 0.000 0.994 357 I CA -0.633 60.578 61.300 -0.148 0.000 1.191 357 I CB 1.420 39.314 38.000 -0.177 0.000 1.343 357 I HN 0.400 nan 8.210 nan 0.000 0.458 358 T N 5.220 119.694 114.554 -0.133 0.000 2.767 358 T HA 0.603 4.950 4.350 -0.004 0.000 0.284 358 T C -0.391 174.247 174.700 -0.103 0.000 0.973 358 T CA -0.745 61.300 62.100 -0.091 0.000 0.996 358 T CB 1.047 69.877 68.868 -0.064 0.000 0.927 358 T HN 0.314 nan 8.240 nan 0.000 0.456 359 L N 2.886 124.066 121.223 -0.072 0.000 2.326 359 L HA 0.561 4.899 4.340 -0.004 0.000 0.278 359 L C 2.108 178.953 176.870 -0.042 0.000 1.092 359 L CA -0.803 54.001 54.840 -0.060 0.000 0.810 359 L CB 0.732 42.767 42.059 -0.040 0.000 1.153 359 L HN 1.004 nan 8.230 nan 0.000 0.439 360 R N 1.576 122.054 120.500 -0.036 0.000 2.062 360 R HA -0.067 4.271 4.340 -0.004 0.000 0.226 360 R C 1.004 177.294 176.300 -0.015 0.000 1.125 360 R CA 1.535 57.620 56.100 -0.024 0.000 0.966 360 R CB -0.867 29.421 30.300 -0.020 0.000 0.861 360 R HN 0.742 nan 8.270 nan 0.000 0.433 361 D N -0.446 119.946 120.400 -0.013 0.000 2.325 361 D HA 0.292 4.930 4.640 -0.004 0.000 0.225 361 D C -0.321 175.975 176.300 -0.006 0.000 1.096 361 D CA 0.252 54.248 54.000 -0.007 0.000 0.844 361 D CB 0.224 41.021 40.800 -0.004 0.000 0.925 361 D HN 0.347 nan 8.370 nan 0.000 0.513 362 L N 0.313 121.530 121.223 -0.010 0.000 2.518 362 L HA 0.280 4.618 4.340 -0.004 0.000 0.257 362 L C -2.398 174.466 176.870 -0.010 0.000 0.980 362 L CA -1.751 53.084 54.840 -0.008 0.000 0.837 362 L CB 3.367 45.422 42.059 -0.007 0.000 1.410 362 L HN -0.324 nan 8.230 nan 0.000 0.410 363 P HA 0.285 nan 4.420 nan 0.000 0.212 363 P C -0.794 176.501 177.300 -0.008 0.000 1.816 363 P CA 0.251 63.345 63.100 -0.009 0.000 0.944 363 P CB -0.351 31.341 31.700 -0.012 0.000 1.896 364 I N 0.682 121.246 120.570 -0.009 0.000 2.466 364 I HA 0.291 4.459 4.170 -0.004 0.000 0.289 364 I C 0.030 176.140 176.117 -0.011 0.000 1.026 364 I CA -0.486 60.812 61.300 -0.004 0.000 1.078 364 I CB 2.522 40.522 38.000 -0.000 0.000 1.249 364 I HN -0.093 nan 8.210 nan 0.000 0.429 365 T N 6.053 120.605 114.554 -0.004 0.000 2.855 365 T HA 0.725 5.073 4.350 -0.004 0.000 0.281 365 T C -0.391 174.310 174.700 0.002 0.000 1.007 365 T CA -0.759 61.334 62.100 -0.013 0.000 1.009 365 T CB 1.945 70.802 68.868 -0.017 0.000 0.983 365 T HN 0.280 nan 8.240 nan 0.000 0.455 366 L N 2.523 123.743 121.223 -0.006 0.000 2.365 366 L HA 0.612 4.949 4.340 -0.004 0.000 0.273 366 L C -1.059 175.823 176.870 0.021 0.000 1.000 366 L CA -1.223 53.627 54.840 0.015 0.000 0.819 366 L CB 1.826 43.894 42.059 0.014 0.000 1.284 366 L HN 0.387 nan 8.230 nan 0.000 0.418 367 L N 2.506 123.752 121.223 0.038 0.000 2.298 367 L HA 0.842 5.179 4.340 -0.004 0.000 0.284 367 L C -0.021 176.889 176.870 0.066 0.000 1.013 367 L CA 0.134 55.001 54.840 0.044 0.000 0.824 367 L CB 1.187 43.264 42.059 0.030 0.000 1.221 367 L HN 0.599 nan 8.230 nan 0.000 0.418 368 G N 2.095 110.942 108.800 0.078 0.000 2.605 368 G HA2 0.842 4.800 3.960 -0.004 0.000 0.296 368 G HA3 0.842 4.800 3.960 -0.004 0.000 0.296 368 G C -0.821 174.146 174.900 0.111 0.000 1.304 368 G CA -0.313 44.843 45.100 0.095 0.000 0.941 368 G HN 1.034 nan 8.290 nan 0.000 0.475 369 G N -1.735 107.140 108.800 0.124 0.000 2.321 369 G HA2 0.621 4.579 3.960 -0.004 0.000 0.298 369 G HA3 0.621 4.579 3.960 -0.004 0.000 0.298 369 G C -1.078 173.932 174.900 0.183 0.000 1.385 369 G CA 0.513 45.705 45.100 0.154 0.000 0.856 369 G HN 1.620 nan 8.290 nan 0.000 0.584 370 T N -1.397 113.300 114.554 0.237 0.000 2.942 370 T HA 0.729 5.077 4.350 -0.004 0.000 0.327 370 T C -1.112 173.817 174.700 0.382 0.000 1.360 370 T CA -0.521 61.765 62.100 0.311 0.000 1.055 370 T CB 2.026 71.088 68.868 0.323 0.000 1.261 370 T HN 0.921 nan 8.240 nan 0.000 0.485 371 R N 2.398 123.135 120.500 0.395 0.000 2.750 371 R HA 0.598 4.935 4.340 -0.004 0.000 0.281 371 R C -1.761 174.634 176.300 0.159 0.000 0.972 371 R CA -0.888 55.409 56.100 0.329 0.000 0.912 371 R CB 1.796 32.261 30.300 0.277 0.000 1.187 371 R HN 0.782 nan 8.270 nan 0.000 0.464 372 Y N 2.404 122.571 120.300 -0.222 0.000 2.342 372 Y HA 0.319 4.866 4.550 -0.005 0.000 0.334 372 Y C -0.893 174.846 175.900 -0.268 0.000 1.067 372 Y CA -0.301 57.421 58.100 -0.630 0.000 1.128 372 Y CB 1.423 39.397 38.460 -0.810 0.000 1.200 372 Y HN 0.505 nan 8.280 nan 0.000 0.464 373 D N 3.719 123.548 120.400 -0.951 0.000 2.696 373 D HA 0.181 4.819 4.640 -0.004 0.000 0.251 373 D C -1.537 174.321 176.300 -0.738 0.000 1.188 373 D CA -0.208 53.441 54.000 -0.586 0.000 0.876 373 D CB 2.191 42.719 40.800 -0.453 0.000 1.334 373 D HN 0.417 nan 8.370 nan 0.000 0.540 374 S N 2.751 118.227 115.700 -0.373 0.000 2.594 374 S HA 0.668 5.136 4.470 -0.004 0.000 0.296 374 S C -1.377 173.187 174.600 -0.060 0.000 1.124 374 S CA -0.670 57.334 58.200 -0.327 0.000 1.011 374 S CB 0.504 63.548 63.200 -0.260 0.000 1.016 374 S HN 0.417 nan 8.310 nan 0.000 0.485 375 Y N 1.710 121.895 120.300 -0.191 0.000 2.562 375 Y HA 0.736 5.284 4.550 -0.004 0.000 0.345 375 Y C -0.847 174.898 175.900 -0.258 0.000 1.045 375 Y CA -1.194 56.697 58.100 -0.348 0.000 1.028 375 Y CB 1.325 39.359 38.460 -0.709 0.000 1.297 375 Y HN 0.634 nan 8.280 nan 0.000 0.463 376 R N 2.444 122.933 120.500 -0.018 0.000 2.521 376 R HA 0.532 4.870 4.340 -0.004 0.000 0.295 376 R C -0.996 175.309 176.300 0.010 0.000 1.183 376 R CA -0.641 55.463 56.100 0.006 0.000 0.957 376 R CB 1.209 31.497 30.300 -0.019 0.000 1.171 376 R HN 1.133 nan 8.270 nan 0.000 0.494 377 G N 1.610 110.461 108.800 0.085 0.000 2.372 377 G HA2 0.394 4.352 3.960 -0.004 0.000 0.283 377 G HA3 0.394 4.352 3.960 -0.004 0.000 0.283 377 G C -0.636 174.402 174.900 0.230 0.000 1.177 377 G CA -0.269 44.895 45.100 0.106 0.000 0.842 377 G HN 0.595 nan 8.290 nan 0.000 0.503 378 S N -0.061 115.757 115.700 0.197 0.000 2.564 378 S HA 0.847 5.315 4.470 -0.004 0.000 0.274 378 S C -0.699 173.759 174.600 -0.237 0.000 1.124 378 S CA -0.621 57.612 58.200 0.055 0.000 0.869 378 S CB 2.255 65.461 63.200 0.011 0.000 1.105 378 S HN 1.029 nan 8.310 nan 0.000 0.472 379 S N -0.075 115.323 115.700 -0.504 0.000 2.625 379 S HA 0.495 4.963 4.470 -0.004 0.000 0.271 379 S C -2.115 172.303 174.600 -0.304 0.000 1.161 379 S CA -0.600 57.221 58.200 -0.630 0.000 0.820 379 S CB 1.594 63.871 63.200 -1.539 0.000 1.137 379 S HN 0.829 nan 8.310 nan 0.000 0.470 380 D N 1.013 121.304 120.400 -0.180 0.000 2.342 380 D HA 0.486 5.124 4.640 -0.004 0.000 0.260 380 D C 1.207 177.431 176.300 -0.128 0.000 1.278 380 D CA 1.973 55.909 54.000 -0.107 0.000 0.910 380 D CB 0.206 40.967 40.800 -0.066 0.000 1.079 380 D HN 0.946 nan 8.370 nan 0.000 0.496 381 G N 2.426 111.133 108.800 -0.156 0.000 2.179 381 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.260 381 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.260 381 G C 0.056 174.730 174.900 -0.376 0.000 0.977 381 G CA 0.247 45.192 45.100 -0.259 0.000 0.641 381 G HN 0.490 nan 8.290 nan 0.000 0.533 382 Y N 1.008 121.272 120.300 -0.060 0.000 2.519 382 Y HA 0.580 5.128 4.550 -0.004 0.000 0.324 382 Y C 1.017 176.960 175.900 0.072 0.000 1.214 382 Y CA -0.501 57.625 58.100 0.043 0.000 1.260 382 Y CB 0.823 39.379 38.460 0.160 0.000 1.311 382 Y HN 0.276 nan 8.280 nan 0.000 0.505 383 K N 0.483 121.056 120.400 0.289 0.000 2.202 383 K HA 0.197 4.515 4.320 -0.004 0.000 0.264 383 K C -1.161 175.588 176.600 0.248 0.000 1.010 383 K CA -0.800 55.600 56.287 0.189 0.000 0.940 383 K CB 0.541 33.116 32.500 0.124 0.000 0.983 383 K HN 0.432 nan 8.250 nan 0.000 0.475 384 D N 1.629 122.127 120.400 0.164 0.000 2.425 384 D HA 0.061 4.699 4.640 -0.004 0.000 0.247 384 D C -0.376 176.004 176.300 0.135 0.000 1.147 384 D CA -0.201 53.901 54.000 0.170 0.000 0.879 384 D CB 1.092 41.946 40.800 0.090 0.000 1.179 384 D HN 0.235 nan 8.370 nan 0.000 0.456 385 V N 3.786 123.785 119.914 0.142 0.000 2.364 385 V HA 0.174 4.292 4.120 -0.004 0.000 0.272 385 V C 0.076 176.216 176.094 0.077 0.000 1.036 385 V CA -0.480 61.866 62.300 0.077 0.000 0.880 385 V CB 1.243 33.079 31.823 0.022 0.000 0.991 385 V HN 0.387 nan 8.190 nan 0.000 0.460 386 D N 3.937 124.329 120.400 -0.013 0.000 2.498 386 D HA 0.816 5.453 4.640 -0.004 0.000 0.247 386 D C -0.342 175.768 176.300 -0.316 0.000 1.070 386 D CA -0.089 53.814 54.000 -0.161 0.000 0.842 386 D CB 2.489 43.220 40.800 -0.116 0.000 1.361 386 D HN 0.720 nan 8.370 nan 0.000 0.484 387 A N 1.663 124.030 122.820 -0.755 0.000 2.540 387 A HA 0.525 4.843 4.320 -0.004 0.000 0.297 387 A C -1.507 175.603 177.584 -0.790 0.000 1.056 387 A CA -0.904 50.725 52.037 -0.680 0.000 0.700 387 A CB 1.579 20.251 19.000 -0.545 0.000 1.280 387 A HN 0.514 nan 8.150 nan 0.000 0.398 388 D N 1.137 121.266 120.400 -0.452 0.000 2.392 388 D HA 0.784 5.422 4.640 -0.004 0.000 0.246 388 D C -0.484 175.577 176.300 -0.398 0.000 1.013 388 D CA -0.547 53.157 54.000 -0.494 0.000 0.993 388 D CB 1.392 41.956 40.800 -0.392 0.000 1.219 388 D HN 0.455 nan 8.370 nan 0.000 0.538 389 K N -0.085 119.986 120.400 -0.550 0.000 2.583 389 K HA 0.225 4.542 4.320 -0.004 0.000 0.260 389 K C -1.872 174.501 176.600 -0.378 0.000 0.931 389 K CA -0.637 55.432 56.287 -0.362 0.000 0.849 389 K CB 1.551 33.780 32.500 -0.451 0.000 1.347 389 K HN 0.529 nan 8.250 nan 0.000 0.425 390 W N 1.738 123.023 121.300 -0.026 0.000 2.361 390 W HA 0.381 5.038 4.660 -0.004 0.000 0.309 390 W C -0.097 176.440 176.519 0.030 0.000 1.122 390 W CA -0.287 57.095 57.345 0.061 0.000 1.208 390 W CB 1.792 31.319 29.460 0.111 0.000 1.246 390 W HN 0.269 nan 8.180 nan 0.000 0.490 391 S N 2.274 118.137 115.700 0.271 0.000 2.561 391 S HA 0.707 5.174 4.470 -0.004 0.000 0.303 391 S C -0.612 174.141 174.600 0.254 0.000 1.110 391 S CA -0.888 57.452 58.200 0.234 0.000 1.034 391 S CB 1.637 64.969 63.200 0.220 0.000 1.010 391 S HN 0.299 nan 8.310 nan 0.000 0.482 392 S N 2.006 117.844 115.700 0.230 0.000 2.599 392 S HA 0.780 5.247 4.470 -0.004 0.000 0.294 392 S C -0.604 174.113 174.600 0.195 0.000 1.094 392 S CA -1.188 57.143 58.200 0.218 0.000 0.931 392 S CB 1.633 64.961 63.200 0.213 0.000 1.093 392 S HN 0.822 nan 8.310 nan 0.000 0.488 393 R N -0.226 120.379 120.500 0.176 0.000 2.651 393 R HA 0.867 5.204 4.340 -0.004 0.000 0.278 393 R C -1.554 174.849 176.300 0.171 0.000 1.010 393 R CA -1.022 55.176 56.100 0.163 0.000 0.896 393 R CB 1.549 31.900 30.300 0.085 0.000 1.211 393 R HN 0.619 nan 8.270 nan 0.000 0.456 394 A N 1.530 124.476 122.820 0.211 0.000 2.374 394 A HA 0.875 5.193 4.320 -0.004 0.000 0.305 394 A C -0.736 176.931 177.584 0.138 0.000 1.053 394 A CA -0.497 51.632 52.037 0.153 0.000 0.726 394 A CB 1.947 21.025 19.000 0.129 0.000 1.229 394 A HN 1.009 nan 8.150 nan 0.000 0.431 395 G N 0.476 109.337 108.800 0.101 0.000 2.718 395 G HA2 0.632 4.590 3.960 -0.004 0.000 0.295 395 G HA3 0.632 4.590 3.960 -0.004 0.000 0.295 395 G C -1.214 173.740 174.900 0.090 0.000 1.421 395 G CA -0.401 44.759 45.100 0.099 0.000 0.902 395 G HN 0.927 nan 8.290 nan 0.000 0.501 396 M N 0.865 120.534 119.600 0.115 0.000 2.520 396 M HA 0.717 5.194 4.480 -0.004 0.000 0.283 396 M C -1.578 174.805 176.300 0.139 0.000 1.237 396 M CA -0.637 54.722 55.300 0.099 0.000 0.885 396 M CB 2.711 35.363 32.600 0.088 0.000 1.727 396 M HN 0.725 nan 8.290 nan 0.000 0.468 397 T N 4.001 118.613 114.554 0.096 0.000 2.991 397 T HA 0.679 5.026 4.350 -0.004 0.000 0.303 397 T C -1.660 173.075 174.700 0.058 0.000 1.015 397 T CA -0.471 61.691 62.100 0.104 0.000 1.007 397 T CB 0.736 69.635 68.868 0.052 0.000 1.034 397 T HN 0.550 nan 8.240 nan 0.000 0.446 398 I N 4.879 125.485 120.570 0.061 0.000 2.406 398 I HA 0.435 4.603 4.170 -0.004 0.000 0.290 398 I C 0.250 176.370 176.117 0.006 0.000 0.999 398 I CA -0.880 60.435 61.300 0.025 0.000 1.124 398 I CB 1.904 39.917 38.000 0.021 0.000 1.289 398 I HN 0.572 nan 8.210 nan 0.000 0.441 399 N N 7.928 126.619 118.700 -0.015 0.000 2.767 399 N HA 0.202 4.940 4.740 -0.004 0.000 0.238 399 N C -2.079 173.382 175.510 -0.082 0.000 1.083 399 N CA -1.270 51.753 53.050 -0.045 0.000 0.964 399 N CB 1.223 39.695 38.487 -0.024 0.000 1.252 399 N HN 0.376 nan 8.380 nan 0.000 0.512 400 P HA -0.092 nan 4.420 nan 0.000 0.219 400 P C 1.221 178.431 177.300 -0.149 0.000 1.150 400 P CA 1.242 64.271 63.100 -0.118 0.000 0.814 400 P CB 0.438 32.059 31.700 -0.130 0.000 0.787 401 T N -4.410 109.978 114.554 -0.277 0.000 1.654 401 T HA 0.224 4.572 4.350 -0.004 0.000 0.183 401 T C 1.072 175.635 174.700 -0.228 0.000 0.710 401 T CA 0.019 61.953 62.100 -0.277 0.000 1.182 401 T CB 0.163 68.709 68.868 -0.537 0.000 3.311 401 T HN -0.031 nan 8.240 nan 0.000 0.424 402 N N -1.398 117.122 118.700 -0.300 0.000 2.372 402 N HA 0.087 4.825 4.740 -0.004 0.000 0.242 402 N C 1.457 176.968 175.510 0.002 0.000 1.124 402 N CA 0.225 53.255 53.050 -0.034 0.000 0.824 402 N CB 0.633 39.222 38.487 0.169 0.000 1.468 402 N HN 0.779 nan 8.380 nan 0.000 0.470 403 W N 1.117 122.409 121.300 -0.015 0.000 3.114 403 W HA 0.386 5.044 4.660 -0.004 0.000 0.279 403 W C 0.045 176.515 176.519 -0.081 0.000 1.277 403 W CA -0.256 56.987 57.345 -0.170 0.000 1.630 403 W CB -0.410 28.868 29.460 -0.303 0.000 1.087 403 W HN -0.059 nan 8.180 nan 0.000 0.637 404 L N 2.216 123.101 121.223 -0.563 0.000 2.334 404 L HA 0.697 5.035 4.340 -0.004 0.000 0.272 404 L C -0.453 176.360 176.870 -0.096 0.000 1.020 404 L CA -0.924 53.687 54.840 -0.382 0.000 0.812 404 L CB 1.860 43.397 42.059 -0.870 0.000 1.264 404 L HN -0.065 nan 8.230 nan 0.000 0.439 405 M N 5.583 125.216 119.600 0.054 0.000 2.284 405 M HA 0.428 4.906 4.480 -0.004 0.000 0.281 405 M C -2.433 173.947 176.300 0.135 0.000 1.083 405 M CA -0.321 55.011 55.300 0.053 0.000 0.965 405 M CB 1.596 34.161 32.600 -0.058 0.000 1.717 405 M HN 0.590 nan 8.290 nan 0.000 0.479 406 L N 5.793 127.091 121.223 0.124 0.000 2.354 406 L HA 0.797 5.135 4.340 -0.004 0.000 0.269 406 L C -0.934 176.083 176.870 0.245 0.000 1.005 406 L CA -0.797 54.153 54.840 0.184 0.000 0.819 406 L CB 2.241 44.361 42.059 0.101 0.000 1.311 406 L HN 0.762 nan 8.230 nan 0.000 0.423 407 F N -0.308 119.687 119.950 0.075 0.000 2.668 407 F HA 0.909 5.434 4.527 -0.004 0.000 0.309 407 F C -0.641 175.224 175.800 0.108 0.000 1.117 407 F CA -0.825 57.204 58.000 0.049 0.000 0.951 407 F CB 1.904 40.890 39.000 -0.023 0.000 1.323 407 F HN 0.380 nan 8.300 nan 0.000 0.451 408 G N 1.110 109.948 108.800 0.064 0.000 2.732 408 G HA2 0.520 4.478 3.960 -0.004 0.000 0.295 408 G HA3 0.520 4.478 3.960 -0.004 0.000 0.295 408 G C -2.077 172.817 174.900 -0.010 0.000 1.456 408 G CA -0.836 44.206 45.100 -0.096 0.000 1.050 408 G HN 0.806 nan 8.290 nan 0.000 0.525 409 S N 0.475 116.072 115.700 -0.173 0.000 2.532 409 S HA 0.757 5.225 4.470 -0.004 0.000 0.301 409 S C -1.613 172.960 174.600 -0.044 0.000 1.083 409 S CA -0.604 57.582 58.200 -0.023 0.000 1.025 409 S CB 1.300 64.529 63.200 0.049 0.000 1.056 409 S HN 0.652 nan 8.310 nan 0.000 0.494 410 Y N 2.516 122.782 120.300 -0.056 0.000 2.346 410 Y HA 0.675 5.223 4.550 -0.004 0.000 0.332 410 Y C -0.668 175.236 175.900 0.006 0.000 0.985 410 Y CA -0.371 57.712 58.100 -0.029 0.000 1.112 410 Y CB 1.148 39.610 38.460 0.003 0.000 1.170 410 Y HN 0.842 nan 8.280 nan 0.000 0.447 411 A N 5.320 127.780 122.820 -0.600 0.000 2.556 411 A HA 0.786 5.104 4.320 -0.004 0.000 0.294 411 A C -1.703 175.635 177.584 -0.409 0.000 1.091 411 A CA -0.929 50.902 52.037 -0.343 0.000 0.704 411 A CB 1.984 20.893 19.000 -0.152 0.000 1.300 411 A HN 0.743 nan 8.150 nan 0.000 0.406 412 Q N -0.353 119.357 119.800 -0.149 0.000 2.375 412 Q HA 0.733 5.070 4.340 -0.004 0.000 0.271 412 Q C -0.539 175.482 176.000 0.036 0.000 1.074 412 Q CA -0.696 55.079 55.803 -0.048 0.000 0.808 412 Q CB 2.533 31.315 28.738 0.074 0.000 1.327 412 Q HN 1.153 nan 8.270 nan 0.000 0.441 413 A N 1.548 124.401 122.820 0.055 0.000 2.564 413 A HA 0.954 5.271 4.320 -0.004 0.000 0.288 413 A C -1.631 176.080 177.584 0.212 0.000 1.164 413 A CA -0.555 51.535 52.037 0.088 0.000 0.712 413 A CB 1.320 20.258 19.000 -0.103 0.000 1.303 413 A HN 0.682 nan 8.150 nan 0.000 0.418 414 F N -1.397 118.527 119.950 -0.044 0.000 2.773 414 F HA 0.865 5.390 4.527 -0.004 0.000 0.314 414 F C -0.947 174.833 175.800 -0.034 0.000 1.160 414 F CA -0.810 57.187 58.000 -0.006 0.000 0.920 414 F CB 1.154 40.186 39.000 0.052 0.000 1.323 414 F HN 0.904 nan 8.300 nan 0.000 0.457 415 R N 2.081 122.481 120.500 -0.167 0.000 2.626 415 R HA 0.866 5.204 4.340 -0.004 0.000 0.274 415 R C -1.592 174.752 176.300 0.073 0.000 1.031 415 R CA -0.634 55.285 56.100 -0.302 0.000 0.898 415 R CB 1.966 32.110 30.300 -0.261 0.000 1.222 415 R HN 1.373 nan 8.270 nan 0.000 0.455 416 A N 4.109 126.936 122.820 0.012 0.000 2.425 416 A HA 0.437 4.755 4.320 -0.004 0.000 0.242 416 A C -2.159 175.350 177.584 -0.125 0.000 1.077 416 A CA -1.304 50.631 52.037 -0.170 0.000 0.781 416 A CB -0.230 18.494 19.000 -0.460 0.000 1.020 416 A HN 0.630 nan 8.150 nan 0.000 0.494 417 P HA 0.120 nan 4.420 nan 0.000 0.268 417 P C 0.177 177.384 177.300 -0.155 0.000 1.208 417 P CA 0.153 63.180 63.100 -0.122 0.000 0.777 417 P CB 0.310 31.935 31.700 -0.124 0.000 0.875 418 T N 2.408 116.879 114.554 -0.139 0.000 2.898 418 T HA 0.057 4.404 4.350 -0.004 0.000 0.301 418 T C 1.869 176.470 174.700 -0.165 0.000 1.049 418 T CA -0.086 61.935 62.100 -0.132 0.000 1.095 418 T CB 0.111 68.902 68.868 -0.128 0.000 0.976 418 T HN 0.310 nan 8.240 nan 0.000 0.539 419 M N 2.108 121.626 119.600 -0.137 0.000 2.082 419 M HA -0.072 4.406 4.480 -0.004 0.000 0.258 419 M C 2.601 178.798 176.300 -0.172 0.000 1.069 419 M CA 2.186 57.416 55.300 -0.117 0.000 1.102 419 M CB -1.425 31.120 32.600 -0.092 0.000 1.336 419 M HN 0.754 nan 8.290 nan 0.000 0.404 420 G N 0.581 109.244 108.800 -0.229 0.000 2.440 420 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 420 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 420 G C 1.409 176.123 174.900 -0.310 0.000 1.154 420 G CA 1.134 46.070 45.100 -0.273 0.000 0.767 420 G HN 0.577 nan 8.290 nan 0.000 0.552 421 E N -0.411 119.632 120.200 -0.262 0.000 2.077 421 E HA -0.042 4.306 4.350 -0.004 0.000 0.193 421 E C 2.579 179.019 176.600 -0.266 0.000 0.989 421 E CA 0.896 57.152 56.400 -0.240 0.000 0.800 421 E CB -0.146 29.457 29.700 -0.162 0.000 0.746 421 E HN 0.431 nan 8.360 nan 0.000 0.452 422 M N -0.989 118.391 119.600 -0.366 0.000 2.200 422 M HA -0.123 4.354 4.480 -0.004 0.000 0.265 422 M C 0.859 176.738 176.300 -0.703 0.000 1.066 422 M CA 1.362 56.275 55.300 -0.646 0.000 1.127 422 M CB 0.316 32.282 32.600 -1.057 0.000 1.379 422 M HN 0.138 nan 8.290 nan 0.000 0.420 423 Y N -2.251 117.911 120.300 -0.231 0.000 2.610 423 Y HA 0.284 4.831 4.550 -0.004 0.000 0.254 423 Y C 0.391 176.097 175.900 -0.324 0.000 1.110 423 Y CA -1.488 56.426 58.100 -0.309 0.000 1.238 423 Y CB -0.341 37.983 38.460 -0.225 0.000 1.322 423 Y HN 0.078 nan 8.280 nan 0.000 0.547 424 N N 1.807 120.389 118.700 -0.195 0.000 2.293 424 N HA -0.109 4.628 4.740 -0.004 0.000 0.253 424 N C 0.366 175.835 175.510 -0.068 0.000 1.248 424 N CA 1.136 54.042 53.050 -0.239 0.000 0.845 424 N CB 0.655 38.768 38.487 -0.625 0.000 1.073 424 N HN 0.210 nan 8.380 nan 0.000 0.464 425 D N 0.024 120.451 120.400 0.045 0.000 2.929 425 D HA 0.099 4.737 4.640 -0.004 0.000 0.291 425 D C -0.100 176.412 176.300 0.353 0.000 1.086 425 D CA 0.339 54.446 54.000 0.178 0.000 0.971 425 D CB -0.416 40.476 40.800 0.154 0.000 1.275 425 D HN 0.520 nan 8.370 nan 0.000 0.469 426 S N 1.450 117.336 115.700 0.311 0.000 2.572 426 S HA 0.090 4.558 4.470 -0.004 0.000 0.305 426 S C 0.635 175.508 174.600 0.455 0.000 1.264 426 S CA 0.615 59.036 58.200 0.369 0.000 1.029 426 S CB -0.245 63.124 63.200 0.282 0.000 0.734 426 S HN 0.470 nan 8.310 nan 0.000 0.478 427 K N 1.280 121.833 120.400 0.256 0.000 2.561 427 K HA -0.077 4.240 4.320 -0.004 0.000 0.280 427 K C 0.794 177.479 176.600 0.142 0.000 0.975 427 K CA 1.311 57.528 56.287 -0.116 0.000 1.024 427 K CB -0.423 31.974 32.500 -0.171 0.000 0.883 427 K HN 0.946 nan 8.250 nan 0.000 0.496 428 H N -0.004 118.979 119.070 -0.145 0.000 2.355 428 H HA 0.351 4.904 4.556 -0.004 0.000 0.312 428 H C 0.218 175.664 175.328 0.196 0.000 1.051 428 H CA 1.220 57.288 56.048 0.033 0.000 1.389 428 H CB 0.407 30.068 29.762 -0.168 0.000 1.455 428 H HN 0.765 nan 8.280 nan 0.000 0.575 429 F N -1.683 118.198 119.950 -0.115 0.000 2.817 429 F HA 0.501 5.026 4.527 -0.004 0.000 0.317 429 F C -1.468 174.306 175.800 -0.043 0.000 1.168 429 F CA -1.169 56.761 58.000 -0.115 0.000 0.911 429 F CB 1.540 40.416 39.000 -0.208 0.000 1.337 429 F HN -0.229 nan 8.300 nan 0.000 0.464 430 S N 1.397 117.178 115.700 0.135 0.000 2.204 430 S HA 0.259 4.727 4.470 -0.004 0.000 0.147 430 S C 0.182 174.930 174.600 0.247 0.000 1.711 430 S CA -0.325 57.928 58.200 0.088 0.000 1.274 430 S CB 0.047 63.252 63.200 0.008 0.000 1.257 430 S HN 0.854 nan 8.310 nan 0.000 0.404 431 I N -0.200 120.611 120.570 0.402 0.000 3.381 431 I HA 0.394 4.562 4.170 -0.004 0.000 0.328 431 I C 0.714 176.912 176.117 0.136 0.000 1.153 431 I CA 0.441 61.883 61.300 0.235 0.000 1.218 431 I CB -0.994 37.093 38.000 0.144 0.000 0.989 431 I HN 0.537 nan 8.210 nan 0.000 0.593 432 G N 1.189 110.094 108.800 0.176 0.000 2.341 432 G HA2 0.321 4.279 3.960 -0.004 0.000 0.299 432 G HA3 0.321 4.279 3.960 -0.004 0.000 0.299 432 G C 0.110 175.080 174.900 0.116 0.000 1.274 432 G CA -0.434 44.759 45.100 0.154 0.000 0.853 432 G HN 0.233 nan 8.290 nan 0.000 0.493 433 R N -1.124 119.442 120.500 0.109 0.000 2.237 433 R HA 0.311 4.649 4.340 -0.004 0.000 0.195 433 R C 0.661 176.799 176.300 -0.270 0.000 0.956 433 R CA 0.614 56.664 56.100 -0.084 0.000 1.029 433 R CB 0.162 30.390 30.300 -0.122 0.000 0.972 433 R HN 0.240 nan 8.270 nan 0.000 0.493 434 F N 0.257 120.258 119.950 0.085 0.000 2.772 434 F HA 0.317 4.842 4.527 -0.004 0.000 0.302 434 F C -0.637 175.248 175.800 0.141 0.000 1.136 434 F CA -0.819 57.233 58.000 0.087 0.000 1.322 434 F CB 0.610 39.655 39.000 0.076 0.000 0.967 434 F HN -0.059 nan 8.300 nan 0.000 0.513 435 Y N 0.354 120.710 120.300 0.094 0.000 2.307 435 Y HA 0.496 5.044 4.550 -0.004 0.000 0.323 435 Y C -0.887 174.965 175.900 -0.080 0.000 1.100 435 Y CA -0.831 57.289 58.100 0.033 0.000 1.140 435 Y CB 1.131 39.624 38.460 0.055 0.000 1.159 435 Y HN -0.114 nan 8.280 nan 0.000 0.436 436 T N 5.415 119.671 114.554 -0.497 0.000 2.841 436 T HA 0.296 4.644 4.350 -0.004 0.000 0.283 436 T C -1.093 173.066 174.700 -0.903 0.000 1.000 436 T CA -0.846 60.890 62.100 -0.606 0.000 0.977 436 T CB 1.165 69.735 68.868 -0.497 0.000 0.979 436 T HN 0.638 nan 8.240 nan 0.000 0.446 437 N N 1.465 119.583 118.700 -0.971 0.000 2.425 437 N HA 0.452 5.189 4.740 -0.004 0.000 0.268 437 N C -1.540 173.614 175.510 -0.593 0.000 0.991 437 N CA -0.451 52.101 53.050 -0.830 0.000 0.931 437 N CB 0.615 38.396 38.487 -1.177 0.000 1.130 437 N HN 0.476 nan 8.380 nan 0.000 0.493 438 Y N 1.489 121.634 120.300 -0.258 0.000 2.387 438 Y HA 0.336 4.884 4.550 -0.003 0.000 0.336 438 Y C -0.241 175.593 175.900 -0.111 0.000 1.067 438 Y CA -0.560 57.477 58.100 -0.105 0.000 1.114 438 Y CB 0.801 39.239 38.460 -0.037 0.000 1.208 438 Y HN 0.474 nan 8.280 nan 0.000 0.458 439 W N 2.196 123.564 121.300 0.115 0.000 2.193 439 W HA 0.408 5.065 4.660 -0.004 0.000 0.338 439 W C -0.751 175.783 176.519 0.024 0.000 1.310 439 W CA 0.056 57.408 57.345 0.011 0.000 1.243 439 W CB 0.384 29.833 29.460 -0.018 0.000 1.165 439 W HN 0.058 nan 8.180 nan 0.000 0.566 440 V N 5.496 125.551 119.914 0.235 0.000 2.447 440 V HA 0.209 4.327 4.120 -0.004 0.000 0.292 440 V C -2.075 174.062 176.094 0.072 0.000 1.021 440 V CA -2.251 60.124 62.300 0.125 0.000 0.850 440 V CB 1.667 33.542 31.823 0.086 0.000 1.005 440 V HN 0.310 nan 8.190 nan 0.000 0.426 441 P HA 0.013 nan 4.420 nan 0.000 0.260 441 P C -0.394 176.898 177.300 -0.013 0.000 1.185 441 P CA 0.271 63.300 63.100 -0.120 0.000 0.763 441 P CB 0.219 31.696 31.700 -0.372 0.000 0.776 442 N N 5.535 124.224 118.700 -0.019 0.000 2.406 442 N HA 0.098 4.836 4.740 -0.004 0.000 0.251 442 N C -1.353 174.155 175.510 -0.004 0.000 1.069 442 N CA -2.243 50.815 53.050 0.013 0.000 0.947 442 N CB 0.514 39.020 38.487 0.031 0.000 1.111 442 N HN 0.233 nan 8.380 nan 0.000 0.497 443 P HA -0.001 nan 4.420 nan 0.000 0.230 443 P C -0.086 177.230 177.300 0.028 0.000 1.158 443 P CA 0.742 63.869 63.100 0.045 0.000 0.769 443 P CB 0.560 32.305 31.700 0.074 0.000 0.807 444 N N -0.552 118.164 118.700 0.027 0.000 2.236 444 N HA 0.103 4.841 4.740 -0.004 0.000 0.196 444 N C 0.661 176.187 175.510 0.028 0.000 1.114 444 N CA -0.174 52.895 53.050 0.030 0.000 0.859 444 N CB 0.183 38.693 38.487 0.039 0.000 0.982 444 N HN 0.231 nan 8.380 nan 0.000 0.493 445 L N 2.095 123.327 121.223 0.015 0.000 2.584 445 L HA -0.011 4.327 4.340 -0.004 0.000 0.272 445 L C 0.655 177.545 176.870 0.033 0.000 1.195 445 L CA 0.626 55.474 54.840 0.014 0.000 0.920 445 L CB 0.360 42.405 42.059 -0.024 0.000 1.173 445 L HN -0.048 nan 8.230 nan 0.000 0.489 446 R N 5.362 125.887 120.500 0.041 0.000 2.691 446 R HA 0.468 4.806 4.340 -0.004 0.000 0.259 446 R C -2.266 174.101 176.300 0.112 0.000 1.048 446 R CA -1.785 54.358 56.100 0.071 0.000 1.086 446 R CB 0.711 31.041 30.300 0.049 0.000 1.166 446 R HN 0.428 nan 8.270 nan 0.000 0.526 447 P HA -0.053 nan 4.420 nan 0.000 0.269 447 P C -0.994 176.406 177.300 0.166 0.000 1.209 447 P CA 0.094 63.337 63.100 0.240 0.000 0.776 447 P CB 0.576 32.492 31.700 0.360 0.000 0.876 448 E N 1.248 121.538 120.200 0.151 0.000 2.331 448 E HA 0.327 4.675 4.350 -0.004 0.000 0.272 448 E C -0.438 176.266 176.600 0.174 0.000 1.036 448 E CA -0.441 56.042 56.400 0.138 0.000 0.864 448 E CB 0.563 30.334 29.700 0.119 0.000 1.035 448 E HN 0.513 nan 8.360 nan 0.000 0.408 449 T N 1.496 116.151 114.554 0.168 0.000 2.906 449 T HA 0.544 4.892 4.350 -0.004 0.000 0.295 449 T C -0.763 174.023 174.700 0.144 0.000 1.075 449 T CA -1.173 61.031 62.100 0.173 0.000 1.005 449 T CB 1.396 70.367 68.868 0.173 0.000 1.136 449 T HN 0.590 nan 8.240 nan 0.000 0.498 450 N N -0.435 118.331 118.700 0.110 0.000 2.357 450 N HA 0.504 5.242 4.740 -0.004 0.000 0.284 450 N C -1.631 173.903 175.510 0.040 0.000 1.236 450 N CA -0.993 52.113 53.050 0.094 0.000 0.774 450 N CB 1.570 40.120 38.487 0.106 0.000 1.534 450 N HN 0.850 nan 8.380 nan 0.000 0.478 451 E N -0.449 119.763 120.200 0.020 0.000 2.222 451 E HA 0.575 4.922 4.350 -0.004 0.000 0.267 451 E C -0.843 175.692 176.600 -0.107 0.000 0.884 451 E CA -1.033 55.302 56.400 -0.109 0.000 0.764 451 E CB 2.168 31.858 29.700 -0.016 0.000 1.169 451 E HN 0.732 nan 8.360 nan 0.000 0.413 452 T N 0.624 115.037 114.554 -0.236 0.000 2.906 452 T HA 0.389 4.736 4.350 -0.004 0.000 0.295 452 T C -1.022 173.577 174.700 -0.168 0.000 1.061 452 T CA -0.728 61.303 62.100 -0.115 0.000 1.000 452 T CB 1.577 70.417 68.868 -0.047 0.000 1.103 452 T HN 0.401 nan 8.240 nan 0.000 0.486 453 Q N 1.436 121.214 119.800 -0.037 0.000 2.340 453 Q HA 0.546 4.884 4.340 -0.004 0.000 0.268 453 Q C -1.203 174.708 176.000 -0.148 0.000 1.031 453 Q CA -0.702 55.062 55.803 -0.065 0.000 0.804 453 Q CB 2.455 31.262 28.738 0.115 0.000 1.286 453 Q HN 0.776 nan 8.270 nan 0.000 0.448 454 E N 2.178 122.153 120.200 -0.374 0.000 2.275 454 E HA 0.447 4.795 4.350 -0.004 0.000 0.270 454 E C -1.792 174.373 176.600 -0.724 0.000 0.882 454 E CA -0.426 55.796 56.400 -0.295 0.000 0.758 454 E CB 1.277 30.968 29.700 -0.015 0.000 1.195 454 E HN 0.455 nan 8.360 nan 0.000 0.419 455 Y N 1.211 121.368 120.300 -0.239 0.000 2.545 455 Y HA 0.828 5.376 4.550 -0.004 0.000 0.348 455 Y C 0.576 176.129 175.900 -0.578 0.000 1.002 455 Y CA -0.453 57.340 58.100 -0.512 0.000 1.039 455 Y CB 2.755 41.087 38.460 -0.213 0.000 1.271 455 Y HN 0.657 nan 8.280 nan 0.000 0.467 456 G N 0.738 109.140 108.800 -0.663 0.000 2.430 456 G HA2 0.531 4.488 3.960 -0.004 0.000 0.300 456 G HA3 0.531 4.488 3.960 -0.004 0.000 0.300 456 G C -2.118 172.907 174.900 0.209 0.000 1.330 456 G CA -0.896 44.158 45.100 -0.076 0.000 0.813 456 G HN 0.666 nan 8.290 nan 0.000 0.487 457 F N -1.418 118.664 119.950 0.220 0.000 2.620 457 F HA 0.937 5.462 4.527 -0.004 0.000 0.320 457 F C 0.114 176.070 175.800 0.261 0.000 1.069 457 F CA -0.868 57.269 58.000 0.227 0.000 0.953 457 F CB 1.979 41.099 39.000 0.199 0.000 1.322 457 F HN 0.929 nan 8.300 nan 0.000 0.479 458 G N 1.214 110.175 108.800 0.268 0.000 2.620 458 G HA2 0.680 4.638 3.960 -0.004 0.000 0.301 458 G HA3 0.680 4.638 3.960 -0.004 0.000 0.301 458 G C -2.263 173.009 174.900 0.621 0.000 1.347 458 G CA -1.089 44.160 45.100 0.249 0.000 0.971 458 G HN 0.800 nan 8.290 nan 0.000 0.488 459 L N 0.738 122.405 121.223 0.739 0.000 2.385 459 L HA 0.711 5.049 4.340 -0.004 0.000 0.273 459 L C -0.065 176.804 176.870 -0.002 0.000 0.990 459 L CA -0.874 54.193 54.840 0.379 0.000 0.821 459 L CB 2.667 44.940 42.059 0.356 0.000 1.279 459 L HN 0.534 nan 8.230 nan 0.000 0.412 460 R N 2.937 123.211 120.500 -0.376 0.000 2.539 460 R HA 0.505 4.843 4.340 -0.004 0.000 0.295 460 R C -1.956 174.089 176.300 -0.424 0.000 1.138 460 R CA -0.408 55.383 56.100 -0.516 0.000 0.936 460 R CB 0.890 30.709 30.300 -0.801 0.000 1.182 460 R HN 0.376 nan 8.270 nan 0.000 0.459 461 F N 2.916 122.897 119.950 0.051 0.000 2.375 461 F HA 0.425 4.950 4.527 -0.004 0.000 0.361 461 F C 0.052 175.860 175.800 0.014 0.000 1.117 461 F CA -0.712 57.322 58.000 0.056 0.000 1.037 461 F CB 1.598 40.627 39.000 0.048 0.000 1.192 461 F HN 0.426 nan 8.300 nan 0.000 0.452 462 D N 1.007 121.498 120.400 0.151 0.000 2.583 462 D HA 0.257 4.894 4.640 -0.004 0.000 0.248 462 D C -1.014 175.323 176.300 0.062 0.000 1.209 462 D CA -0.368 53.675 54.000 0.071 0.000 0.848 462 D CB 1.515 42.320 40.800 0.008 0.000 1.431 462 D HN 0.468 nan 8.370 nan 0.000 0.436 463 D N 1.104 121.523 120.400 0.033 0.000 2.735 463 D HA -0.163 4.475 4.640 -0.004 0.000 0.235 463 D C -0.085 176.238 176.300 0.039 0.000 1.175 463 D CA 0.672 54.688 54.000 0.027 0.000 0.683 463 D CB -0.885 39.930 40.800 0.024 0.000 1.008 463 D HN 0.308 nan 8.370 nan 0.000 0.416 464 L N -1.045 120.201 121.223 0.037 0.000 2.468 464 L HA 0.310 4.648 4.340 -0.004 0.000 0.254 464 L C 1.562 178.443 176.870 0.017 0.000 1.171 464 L CA -0.702 54.158 54.840 0.034 0.000 0.809 464 L CB 0.242 42.316 42.059 0.025 0.000 1.155 464 L HN -0.079 nan 8.230 nan 0.000 0.473 465 M N 2.332 121.939 119.600 0.012 0.000 2.307 465 M HA 0.144 4.622 4.480 -0.004 0.000 0.346 465 M C 0.453 176.753 176.300 0.001 0.000 1.552 465 M CA 0.332 55.636 55.300 0.007 0.000 1.116 465 M CB 0.236 32.838 32.600 0.004 0.000 1.889 465 M HN 0.651 nan 8.290 nan 0.000 0.460 466 L N 1.929 123.154 121.223 0.002 0.000 3.634 466 L HA -0.167 4.171 4.340 -0.004 0.000 0.423 466 L C 0.034 176.902 176.870 -0.002 0.000 1.253 466 L CA 1.080 55.921 54.840 0.001 0.000 0.885 466 L CB -3.179 38.881 42.059 0.001 0.000 1.789 466 L HN 0.919 nan 8.230 nan 0.000 0.904 467 S N -1.702 113.995 115.700 -0.005 0.000 2.547 467 S HA 0.768 5.236 4.470 -0.004 0.000 0.270 467 S C 0.446 175.034 174.600 -0.020 0.000 1.150 467 S CA 0.113 58.306 58.200 -0.012 0.000 0.850 467 S CB 1.492 64.686 63.200 -0.011 0.000 1.118 467 S HN 0.604 nan 8.310 nan 0.000 0.461 468 N N 1.610 120.287 118.700 -0.038 0.000 2.236 468 N HA 0.197 4.934 4.740 -0.004 0.000 0.196 468 N C -0.909 174.544 175.510 -0.094 0.000 1.114 468 N CA 0.010 53.027 53.050 -0.055 0.000 0.859 468 N CB -0.040 38.413 38.487 -0.057 0.000 0.982 468 N HN 0.589 nan 8.380 nan 0.000 0.493 469 D N 1.158 121.498 120.400 -0.100 0.000 2.443 469 D HA 0.269 4.907 4.640 -0.004 0.000 0.239 469 D C 0.140 176.390 176.300 -0.084 0.000 1.136 469 D CA 0.459 54.365 54.000 -0.156 0.000 0.879 469 D CB 0.930 41.686 40.800 -0.073 0.000 1.195 469 D HN 0.149 nan 8.370 nan 0.000 0.443 470 A N 1.754 124.497 122.820 -0.128 0.000 2.414 470 A HA 0.636 4.954 4.320 -0.004 0.000 0.306 470 A C -1.451 176.203 177.584 0.116 0.000 1.054 470 A CA -0.651 51.387 52.037 0.002 0.000 0.724 470 A CB 1.280 20.257 19.000 -0.037 0.000 1.267 470 A HN 0.382 nan 8.150 nan 0.000 0.418 471 L N 1.014 122.387 121.223 0.250 0.000 2.409 471 L HA 0.693 5.031 4.340 -0.004 0.000 0.272 471 L C -0.485 176.528 176.870 0.238 0.000 0.980 471 L CA -0.031 55.021 54.840 0.354 0.000 0.826 471 L CB 1.859 44.215 42.059 0.495 0.000 1.268 471 L HN 0.837 nan 8.230 nan 0.000 0.407 472 E N 4.016 124.330 120.200 0.191 0.000 2.234 472 E HA 0.525 4.872 4.350 -0.004 0.000 0.266 472 E C -2.045 174.733 176.600 0.297 0.000 0.877 472 E CA -0.559 55.896 56.400 0.092 0.000 0.758 472 E CB 1.515 31.196 29.700 -0.032 0.000 1.170 472 E HN 0.467 nan 8.360 nan 0.000 0.415 473 F N 3.772 123.840 119.950 0.196 0.000 2.574 473 F HA 0.526 5.050 4.527 -0.004 0.000 0.313 473 F C -1.480 174.472 175.800 0.254 0.000 1.130 473 F CA -0.588 57.540 58.000 0.214 0.000 0.936 473 F CB 1.464 40.592 39.000 0.213 0.000 1.219 473 F HN 0.346 nan 8.300 nan 0.000 0.445 474 K N 4.519 124.775 120.400 -0.241 0.000 2.468 474 K HA 0.899 5.217 4.320 -0.004 0.000 0.252 474 K C -1.875 174.441 176.600 -0.473 0.000 0.932 474 K CA -0.885 55.259 56.287 -0.239 0.000 0.794 474 K CB 2.062 34.501 32.500 -0.101 0.000 1.241 474 K HN 0.774 nan 8.250 nan 0.000 0.428 475 A N 1.520 124.120 122.820 -0.366 0.000 2.486 475 A HA 0.696 5.013 4.320 -0.004 0.000 0.300 475 A C -1.380 176.262 177.584 0.097 0.000 1.048 475 A CA -0.650 51.299 52.037 -0.146 0.000 0.696 475 A CB 1.662 20.597 19.000 -0.108 0.000 1.278 475 A HN 0.684 nan 8.150 nan 0.000 0.405 476 S N 0.749 116.597 115.700 0.247 0.000 2.546 476 S HA 0.697 5.165 4.470 -0.004 0.000 0.274 476 S C -1.345 173.366 174.600 0.185 0.000 1.121 476 S CA -0.547 57.804 58.200 0.251 0.000 0.887 476 S CB 1.335 64.746 63.200 0.353 0.000 1.094 476 S HN 1.282 nan 8.310 nan 0.000 0.474 477 Y N 3.229 123.424 120.300 -0.174 0.000 2.342 477 Y HA 0.685 5.233 4.550 -0.004 0.000 0.334 477 Y C -0.856 174.961 175.900 -0.138 0.000 1.067 477 Y CA -1.550 56.251 58.100 -0.499 0.000 1.128 477 Y CB 1.027 39.040 38.460 -0.745 0.000 1.200 477 Y HN 0.773 nan 8.280 nan 0.000 0.464 478 F N 3.249 122.690 119.950 -0.849 0.000 2.546 478 F HA 0.657 5.182 4.527 -0.004 0.000 0.320 478 F C -1.350 174.053 175.800 -0.661 0.000 1.076 478 F CA -1.081 56.590 58.000 -0.548 0.000 0.928 478 F CB 1.712 40.542 39.000 -0.283 0.000 1.189 478 F HN 0.378 nan 8.300 nan 0.000 0.465 479 D N 1.922 122.254 120.400 -0.112 0.000 2.736 479 D HA 0.278 4.916 4.640 -0.004 0.000 0.243 479 D C -1.502 174.864 176.300 0.111 0.000 1.304 479 D CA -0.008 53.985 54.000 -0.011 0.000 0.934 479 D CB 2.297 43.135 40.800 0.063 0.000 1.382 479 D HN 0.918 nan 8.370 nan 0.000 0.571 480 T N 0.775 115.425 114.554 0.160 0.000 2.841 480 T HA 0.522 4.870 4.350 -0.004 0.000 0.283 480 T C -0.615 174.156 174.700 0.119 0.000 1.000 480 T CA -0.849 61.329 62.100 0.131 0.000 0.977 480 T CB 1.757 70.715 68.868 0.149 0.000 0.979 480 T HN 0.118 nan 8.240 nan 0.000 0.446 481 K N 2.846 123.307 120.400 0.101 0.000 2.316 481 K HA 0.627 4.945 4.320 -0.004 0.000 0.267 481 K C -0.489 176.177 176.600 0.110 0.000 1.025 481 K CA -0.667 55.680 56.287 0.100 0.000 0.896 481 K CB 1.825 34.386 32.500 0.101 0.000 1.124 481 K HN 0.811 nan 8.250 nan 0.000 0.451 482 A N 4.132 127.016 122.820 0.107 0.000 2.276 482 A HA 0.424 4.742 4.320 -0.004 0.000 0.316 482 A C -0.427 177.262 177.584 0.175 0.000 1.229 482 A CA -0.566 51.556 52.037 0.142 0.000 0.851 482 A CB 0.529 19.576 19.000 0.077 0.000 1.165 482 A HN 0.638 nan 8.150 nan 0.000 0.513 483 K N 1.556 122.061 120.400 0.175 0.000 2.318 483 K HA 0.412 4.730 4.320 -0.004 0.000 0.249 483 K C -1.002 175.679 176.600 0.134 0.000 0.942 483 K CA -0.905 55.473 56.287 0.152 0.000 0.808 483 K CB 1.479 34.047 32.500 0.113 0.000 1.189 483 K HN 0.642 nan 8.250 nan 0.000 0.428 484 D N 1.531 121.967 120.400 0.061 0.000 2.751 484 D HA -0.193 4.445 4.640 -0.004 0.000 0.233 484 D C -0.651 175.637 176.300 -0.020 0.000 1.149 484 D CA 0.990 54.978 54.000 -0.020 0.000 0.682 484 D CB -1.300 39.512 40.800 0.020 0.000 1.068 484 D HN 0.510 nan 8.370 nan 0.000 0.429 485 Y N -1.137 119.136 120.300 -0.044 0.000 2.526 485 Y HA 0.387 4.935 4.550 -0.004 0.000 0.330 485 Y C 0.701 176.536 175.900 -0.107 0.000 1.156 485 Y CA -0.904 57.172 58.100 -0.041 0.000 1.419 485 Y CB 0.243 38.690 38.460 -0.022 0.000 1.250 485 Y HN 0.014 nan 8.280 nan 0.000 0.540 486 I N 4.786 125.374 120.570 0.030 0.000 2.471 486 I HA 0.175 4.342 4.170 -0.004 0.000 0.286 486 I C 0.478 176.593 176.117 -0.002 0.000 1.079 486 I CA 0.565 61.832 61.300 -0.056 0.000 1.398 486 I CB 0.676 38.672 38.000 -0.006 0.000 1.403 486 I HN 0.819 nan 8.210 nan 0.000 0.530 487 S N 3.554 119.208 115.700 -0.078 0.000 2.697 487 S HA 0.638 5.105 4.470 -0.004 0.000 0.289 487 S C -0.455 174.316 174.600 0.286 0.000 1.149 487 S CA -0.569 57.686 58.200 0.092 0.000 0.850 487 S CB 1.843 65.058 63.200 0.025 0.000 1.151 487 S HN 0.681 nan 8.310 nan 0.000 0.491 488 T N -0.315 114.432 114.554 0.323 0.000 2.929 488 T HA 0.688 5.036 4.350 -0.004 0.000 0.284 488 T C -0.579 174.239 174.700 0.197 0.000 1.014 488 T CA -0.312 61.978 62.100 0.316 0.000 1.051 488 T CB 1.430 70.504 68.868 0.343 0.000 1.028 488 T HN 0.576 nan 8.240 nan 0.000 0.485 489 T N 2.245 116.777 114.554 -0.036 0.000 2.991 489 T HA 0.533 4.881 4.350 -0.004 0.000 0.303 489 T C -1.348 173.195 174.700 -0.262 0.000 1.015 489 T CA -0.584 61.376 62.100 -0.233 0.000 1.007 489 T CB 1.041 69.541 68.868 -0.614 0.000 1.034 489 T HN 0.640 nan 8.240 nan 0.000 0.446 490 V N 5.141 124.902 119.914 -0.254 0.000 2.394 490 V HA 0.435 4.553 4.120 -0.004 0.000 0.282 490 V C 0.002 175.889 176.094 -0.346 0.000 1.031 490 V CA -0.731 61.359 62.300 -0.350 0.000 0.881 490 V CB 1.522 33.037 31.823 -0.514 0.000 0.982 490 V HN 0.858 nan 8.190 nan 0.000 0.451 491 D N 3.825 124.072 120.400 -0.255 0.000 2.467 491 D HA 0.296 4.933 4.640 -0.004 0.000 0.220 491 D C 0.649 176.922 176.300 -0.044 0.000 1.103 491 D CA -0.343 53.587 54.000 -0.118 0.000 0.886 491 D CB 0.784 41.547 40.800 -0.063 0.000 1.025 491 D HN 0.318 nan 8.370 nan 0.000 0.514 492 F N 2.420 122.450 119.950 0.133 0.000 2.069 492 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 492 F C 2.564 178.495 175.800 0.218 0.000 1.113 492 F CA 1.424 59.547 58.000 0.206 0.000 1.214 492 F CB -0.489 38.578 39.000 0.112 0.000 0.978 492 F HN 0.514 nan 8.300 nan 0.000 0.474 493 A N -0.685 122.322 122.820 0.313 0.000 2.168 493 A HA 0.221 4.538 4.320 -0.004 0.000 0.215 493 A C 2.040 179.730 177.584 0.177 0.000 1.152 493 A CA 1.282 53.451 52.037 0.221 0.000 0.716 493 A CB -0.949 18.138 19.000 0.144 0.000 0.794 493 A HN 0.293 nan 8.150 nan 0.000 0.465 494 A N -2.163 120.739 122.820 0.136 0.000 2.390 494 A HA 0.564 4.882 4.320 -0.004 0.000 0.232 494 A C 1.356 178.962 177.584 0.036 0.000 1.233 494 A CA 0.989 53.070 52.037 0.073 0.000 0.907 494 A CB -0.468 18.553 19.000 0.034 0.000 0.967 494 A HN 1.881 nan 8.150 nan 0.000 0.512 495 A N -0.438 122.413 122.820 0.052 0.000 2.872 495 A HA -0.112 4.206 4.320 -0.004 0.000 0.273 495 A C 0.694 178.182 177.584 -0.161 0.000 1.442 495 A CA 1.376 53.320 52.037 -0.154 0.000 0.801 495 A CB -2.634 16.169 19.000 -0.328 0.000 1.031 495 A HN 1.846 nan 8.150 nan 0.000 0.582 496 T N -2.292 112.196 114.554 -0.111 0.000 2.906 496 T HA 0.831 5.179 4.350 -0.004 0.000 0.295 496 T C -0.445 174.126 174.700 -0.215 0.000 1.061 496 T CA 0.265 62.290 62.100 -0.125 0.000 1.000 496 T CB 2.108 70.940 68.868 -0.061 0.000 1.103 496 T HN 1.895 nan 8.240 nan 0.000 0.486 497 T N 0.356 114.703 114.554 -0.345 0.000 2.893 497 T HA 0.750 5.098 4.350 -0.004 0.000 0.293 497 T C -0.386 174.078 174.700 -0.394 0.000 1.027 497 T CA -0.983 60.796 62.100 -0.534 0.000 0.988 497 T CB 1.437 69.692 68.868 -1.022 0.000 1.043 497 T HN 1.173 nan 8.240 nan 0.000 0.461 498 M N 0.492 119.980 119.600 -0.186 0.000 2.618 498 M HA 0.704 5.181 4.480 -0.004 0.000 0.281 498 M C -1.191 175.260 176.300 0.252 0.000 1.267 498 M CA -0.920 54.458 55.300 0.130 0.000 0.845 498 M CB 2.136 34.780 32.600 0.073 0.000 1.732 498 M HN 0.431 nan 8.290 nan 0.000 0.461 499 S N 1.870 117.760 115.700 0.317 0.000 2.545 499 S HA 0.619 5.086 4.470 -0.004 0.000 0.275 499 S C -1.095 173.668 174.600 0.271 0.000 1.299 499 S CA -0.433 57.928 58.200 0.268 0.000 1.048 499 S CB 0.120 63.394 63.200 0.123 0.000 0.938 499 S HN 0.664 nan 8.310 nan 0.000 0.496 500 Y N 0.142 120.447 120.300 0.009 0.000 2.655 500 Y HA 0.582 5.130 4.550 -0.004 0.000 0.336 500 Y C -1.297 174.566 175.900 -0.061 0.000 1.154 500 Y CA -1.924 56.163 58.100 -0.023 0.000 1.055 500 Y CB 0.358 38.803 38.460 -0.025 0.000 1.295 500 Y HN 0.534 nan 8.280 nan 0.000 0.465 501 N N 0.769 119.282 118.700 -0.311 0.000 2.434 501 N HA 0.549 5.287 4.740 -0.004 0.000 0.272 501 N C -1.509 173.596 175.510 -0.675 0.000 1.040 501 N CA -0.701 52.097 53.050 -0.420 0.000 0.956 501 N CB 1.848 40.239 38.487 -0.160 0.000 1.108 501 N HN 0.465 nan 8.380 nan 0.000 0.481 502 V N 4.670 124.054 119.914 -0.884 0.000 2.407 502 V HA 0.193 4.311 4.120 -0.004 0.000 0.278 502 V C -1.417 174.412 176.094 -0.442 0.000 1.037 502 V CA -1.536 60.261 62.300 -0.839 0.000 0.900 502 V CB 1.509 32.534 31.823 -1.331 0.000 0.983 502 V HN 0.592 nan 8.190 nan 0.000 0.459 503 P HA -0.148 nan 4.420 nan 0.000 0.209 503 P C -0.006 177.325 177.300 0.051 0.000 1.167 503 P CA 1.543 64.620 63.100 -0.039 0.000 0.941 503 P CB 0.151 31.850 31.700 -0.002 0.000 0.787 504 N N -1.455 117.315 118.700 0.117 0.000 2.235 504 N HA 0.554 5.292 4.740 -0.004 0.000 0.293 504 N C -1.234 174.412 175.510 0.228 0.000 1.083 504 N CA -0.544 52.606 53.050 0.167 0.000 0.801 504 N CB 2.934 41.480 38.487 0.100 0.000 1.559 504 N HN 0.002 nan 8.380 nan 0.000 0.472 505 A N 0.906 123.819 122.820 0.154 0.000 2.527 505 A HA 0.639 4.957 4.320 -0.004 0.000 0.293 505 A C -1.046 176.556 177.584 0.030 0.000 1.117 505 A CA -0.710 51.341 52.037 0.024 0.000 0.723 505 A CB 2.099 20.960 19.000 -0.232 0.000 1.313 505 A HN 0.570 nan 8.150 nan 0.000 0.411 506 K N 1.374 121.802 120.400 0.047 0.000 2.413 506 K HA 0.664 4.982 4.320 -0.004 0.000 0.257 506 K C -1.682 175.054 176.600 0.226 0.000 0.946 506 K CA -0.304 56.061 56.287 0.129 0.000 0.823 506 K CB 0.976 33.543 32.500 0.113 0.000 1.109 506 K HN 0.635 nan 8.250 nan 0.000 0.427 507 I N 4.484 125.171 120.570 0.195 0.000 2.441 507 I HA 0.535 4.703 4.170 -0.004 0.000 0.295 507 I C -0.922 175.384 176.117 0.314 0.000 0.994 507 I CA -0.775 60.630 61.300 0.175 0.000 1.144 507 I CB 1.077 39.088 38.000 0.018 0.000 1.314 507 I HN 0.675 nan 8.210 nan 0.000 0.445 508 W N 4.728 125.968 121.300 -0.100 0.000 3.167 508 W HA 0.892 5.549 4.660 -0.004 0.000 0.324 508 W C -0.597 175.431 176.519 -0.818 0.000 1.230 508 W CA -0.611 56.444 57.345 -0.482 0.000 1.184 508 W CB 1.032 30.312 29.460 -0.300 0.000 1.414 508 W HN 0.720 nan 8.180 nan 0.000 0.551 509 G N 0.249 107.979 108.800 -1.782 0.000 2.428 509 G HA2 0.519 4.477 3.960 -0.004 0.000 0.305 509 G HA3 0.519 4.477 3.960 -0.004 0.000 0.305 509 G C -2.696 171.610 174.900 -0.991 0.000 1.260 509 G CA -1.105 43.244 45.100 -1.252 0.000 0.853 509 G HN 0.679 nan 8.290 nan 0.000 0.480 510 W N 0.094 121.262 121.300 -0.219 0.000 3.129 510 W HA 0.643 5.301 4.660 -0.004 0.000 0.333 510 W C -1.355 175.269 176.519 0.175 0.000 1.141 510 W CA -0.402 57.019 57.345 0.127 0.000 1.224 510 W CB 2.546 32.168 29.460 0.271 0.000 1.393 510 W HN 0.313 nan 8.180 nan 0.000 0.499 511 D N 1.648 122.311 120.400 0.440 0.000 2.498 511 D HA 0.670 5.308 4.640 -0.004 0.000 0.247 511 D C -1.313 175.127 176.300 0.232 0.000 1.070 511 D CA -0.440 53.715 54.000 0.259 0.000 0.842 511 D CB 2.778 43.675 40.800 0.162 0.000 1.361 511 D HN 0.051 nan 8.370 nan 0.000 0.484 512 V N 3.139 123.149 119.914 0.160 0.000 2.686 512 V HA 0.509 4.627 4.120 -0.004 0.000 0.306 512 V C -0.197 175.848 176.094 -0.082 0.000 1.065 512 V CA -0.786 61.508 62.300 -0.010 0.000 0.894 512 V CB 1.841 33.704 31.823 0.067 0.000 1.004 512 V HN 0.490 nan 8.190 nan 0.000 0.424 513 M N 2.529 121.993 119.600 -0.227 0.000 2.393 513 M HA 0.819 5.296 4.480 -0.004 0.000 0.299 513 M C -1.128 175.077 176.300 -0.159 0.000 1.103 513 M CA -0.325 54.896 55.300 -0.132 0.000 0.910 513 M CB 2.242 34.807 32.600 -0.059 0.000 1.659 513 M HN 0.490 nan 8.290 nan 0.000 0.445 514 T N 1.573 116.122 114.554 -0.008 0.000 2.916 514 T HA 0.569 4.917 4.350 -0.004 0.000 0.298 514 T C -1.120 173.675 174.700 0.158 0.000 1.031 514 T CA -0.838 61.342 62.100 0.133 0.000 0.993 514 T CB 2.727 71.762 68.868 0.278 0.000 1.045 514 T HN 0.756 nan 8.240 nan 0.000 0.454 515 K N 2.140 122.650 120.400 0.184 0.000 2.507 515 K HA 0.428 4.746 4.320 -0.004 0.000 0.252 515 K C -1.782 174.963 176.600 0.241 0.000 0.943 515 K CA -0.801 55.591 56.287 0.174 0.000 0.808 515 K CB 1.787 34.346 32.500 0.097 0.000 1.142 515 K HN 0.766 nan 8.250 nan 0.000 0.426 516 Y N 2.569 122.935 120.300 0.110 0.000 2.330 516 Y HA 0.350 4.898 4.550 -0.004 0.000 0.336 516 Y C -0.926 174.958 175.900 -0.025 0.000 1.036 516 Y CA -0.242 57.901 58.100 0.073 0.000 1.125 516 Y CB 1.581 40.119 38.460 0.131 0.000 1.194 516 Y HN 0.461 nan 8.280 nan 0.000 0.469 517 T N 4.380 118.599 114.554 -0.558 0.000 2.881 517 T HA 0.450 4.797 4.350 -0.004 0.000 0.290 517 T C -0.454 173.797 174.700 -0.748 0.000 1.000 517 T CA -0.803 60.975 62.100 -0.535 0.000 0.978 517 T CB 1.404 70.125 68.868 -0.245 0.000 0.997 517 T HN 0.751 nan 8.240 nan 0.000 0.443 518 T N -1.283 112.821 114.554 -0.750 0.000 2.831 518 T HA 0.451 4.799 4.350 -0.004 0.000 0.287 518 T C 0.067 174.562 174.700 -0.343 0.000 1.070 518 T CA -0.771 60.995 62.100 -0.557 0.000 1.010 518 T CB 1.533 70.019 68.868 -0.637 0.000 1.264 518 T HN 0.220 nan 8.240 nan 0.000 0.532 519 D N 0.057 120.330 120.400 -0.211 0.000 2.219 519 D HA 0.044 4.681 4.640 -0.004 0.000 0.205 519 D C 1.896 178.142 176.300 -0.090 0.000 0.970 519 D CA 0.834 54.763 54.000 -0.119 0.000 0.851 519 D CB 0.002 40.763 40.800 -0.065 0.000 0.943 519 D HN 0.419 nan 8.370 nan 0.000 0.488 520 L N -0.750 120.425 121.223 -0.080 0.000 2.375 520 L HA 0.111 4.449 4.340 -0.004 0.000 0.215 520 L C 0.281 177.257 176.870 0.178 0.000 1.108 520 L CA 0.200 55.075 54.840 0.058 0.000 0.830 520 L CB 0.071 42.222 42.059 0.154 0.000 0.959 520 L HN -0.006 nan 8.230 nan 0.000 0.457 521 F N -2.470 117.472 119.950 -0.012 0.000 2.829 521 F HA 0.490 5.015 4.527 -0.004 0.000 0.319 521 F C -1.146 174.648 175.800 -0.009 0.000 1.153 521 F CA -1.358 56.650 58.000 0.015 0.000 0.912 521 F CB 0.586 39.615 39.000 0.049 0.000 1.292 521 F HN -0.206 nan 8.300 nan 0.000 0.447 522 S N 1.704 117.509 115.700 0.175 0.000 2.569 522 S HA 0.884 5.351 4.470 -0.004 0.000 0.280 522 S C -1.935 172.886 174.600 0.368 0.000 1.111 522 S CA -0.746 57.501 58.200 0.078 0.000 0.887 522 S CB 2.020 65.222 63.200 0.003 0.000 1.095 522 S HN 1.536 nan 8.310 nan 0.000 0.476 523 L N 1.574 123.004 121.223 0.345 0.000 2.491 523 L HA 0.625 4.963 4.340 -0.004 0.000 0.267 523 L C -2.017 175.001 176.870 0.247 0.000 0.971 523 L CA -0.152 54.897 54.840 0.347 0.000 0.857 523 L CB 1.477 43.812 42.059 0.461 0.000 1.226 523 L HN 0.768 nan 8.230 nan 0.000 0.408 524 D N 3.618 124.116 120.400 0.164 0.000 2.210 524 D HA 0.624 5.261 4.640 -0.004 0.000 0.249 524 D C -0.745 175.619 176.300 0.107 0.000 1.078 524 D CA 0.033 54.103 54.000 0.117 0.000 0.875 524 D CB 2.082 42.917 40.800 0.059 0.000 1.175 524 D HN 0.281 nan 8.370 nan 0.000 0.440 525 V N 0.907 120.888 119.914 0.111 0.000 2.709 525 V HA 0.828 4.946 4.120 -0.004 0.000 0.308 525 V C -0.429 175.714 176.094 0.082 0.000 1.062 525 V CA -0.855 61.508 62.300 0.104 0.000 0.901 525 V CB 1.783 33.688 31.823 0.137 0.000 1.003 525 V HN 0.722 nan 8.190 nan 0.000 0.425 526 A N 3.653 126.523 122.820 0.083 0.000 2.401 526 A HA 0.915 5.232 4.320 -0.004 0.000 0.310 526 A C -1.774 175.910 177.584 0.168 0.000 1.075 526 A CA -0.606 51.482 52.037 0.085 0.000 0.746 526 A CB 1.729 20.750 19.000 0.036 0.000 1.277 526 A HN 1.169 nan 8.150 nan 0.000 0.425 527 Y N 2.551 122.866 120.300 0.025 0.000 2.457 527 Y HA 0.600 5.148 4.550 -0.004 0.000 0.343 527 Y C -0.956 174.988 175.900 0.073 0.000 0.994 527 Y CA -0.759 57.368 58.100 0.046 0.000 1.031 527 Y CB 1.634 40.118 38.460 0.040 0.000 1.246 527 Y HN 0.749 nan 8.280 nan 0.000 0.449 528 N N 5.557 123.869 118.700 -0.646 0.000 2.238 528 N HA 0.433 5.171 4.740 -0.004 0.000 0.302 528 N C -1.867 173.219 175.510 -0.706 0.000 1.072 528 N CA -0.680 52.052 53.050 -0.529 0.000 0.792 528 N CB 2.247 40.627 38.487 -0.179 0.000 1.425 528 N HN 0.952 nan 8.380 nan 0.000 0.478 529 R N 1.596 121.891 120.500 -0.342 0.000 2.494 529 R HA 0.465 4.803 4.340 -0.004 0.000 0.305 529 R C -1.409 174.869 176.300 -0.038 0.000 0.959 529 R CA -0.278 55.740 56.100 -0.136 0.000 0.864 529 R CB 1.328 31.668 30.300 0.067 0.000 1.159 529 R HN 0.479 nan 8.270 nan 0.000 0.446 530 T N 4.359 118.860 114.554 -0.089 0.000 2.949 530 T HA 0.444 4.792 4.350 -0.004 0.000 0.300 530 T C -0.786 173.753 174.700 -0.269 0.000 0.988 530 T CA -0.661 61.395 62.100 -0.072 0.000 0.993 530 T CB 1.182 70.074 68.868 0.041 0.000 0.984 530 T HN 0.525 nan 8.240 nan 0.000 0.442 531 R N 0.874 121.022 120.500 -0.587 0.000 2.888 531 R HA 0.884 5.222 4.340 -0.004 0.000 0.266 531 R C -0.574 175.241 176.300 -0.807 0.000 1.020 531 R CA -0.886 54.736 56.100 -0.797 0.000 0.963 531 R CB 2.303 31.895 30.300 -1.179 0.000 1.197 531 R HN 0.829 nan 8.270 nan 0.000 0.481 532 G N 1.333 109.857 108.800 -0.461 0.000 2.658 532 G HA2 0.333 4.291 3.960 -0.004 0.000 0.301 532 G HA3 0.333 4.291 3.960 -0.004 0.000 0.301 532 G C -1.916 172.963 174.900 -0.035 0.000 1.481 532 G CA -0.785 44.240 45.100 -0.125 0.000 0.931 532 G HN 0.517 nan 8.290 nan 0.000 0.573 533 K N 0.592 120.984 120.400 -0.013 0.000 2.533 533 K HA 0.642 4.960 4.320 -0.004 0.000 0.272 533 K C -1.802 174.736 176.600 -0.104 0.000 0.985 533 K CA -0.982 55.184 56.287 -0.202 0.000 0.876 533 K CB 2.659 34.826 32.500 -0.555 0.000 1.452 533 K HN 0.348 nan 8.250 nan 0.000 0.439 534 D N 1.699 122.045 120.400 -0.090 0.000 2.339 534 D HA 0.025 4.663 4.640 -0.004 0.000 0.256 534 D C 0.796 177.101 176.300 0.009 0.000 1.214 534 D CA -0.017 53.991 54.000 0.015 0.000 0.877 534 D CB 1.518 42.380 40.800 0.103 0.000 1.111 534 D HN 0.605 nan 8.370 nan 0.000 0.478 535 T N 0.677 115.251 114.554 0.033 0.000 2.929 535 T HA -0.144 4.203 4.350 -0.004 0.000 0.271 535 T C 0.974 175.686 174.700 0.021 0.000 1.085 535 T CA 0.951 63.060 62.100 0.016 0.000 1.125 535 T CB 0.214 69.098 68.868 0.026 0.000 0.874 535 T HN 0.382 nan 8.240 nan 0.000 0.494 536 D N 1.155 121.581 120.400 0.042 0.000 2.324 536 D HA 0.014 4.652 4.640 -0.004 0.000 0.212 536 D C 2.476 178.800 176.300 0.041 0.000 0.984 536 D CA 1.610 55.635 54.000 0.042 0.000 0.885 536 D CB 0.090 40.921 40.800 0.052 0.000 0.996 536 D HN 0.648 nan 8.370 nan 0.000 0.505 537 T N -2.516 112.066 114.554 0.046 0.000 3.039 537 T HA 0.244 4.592 4.350 -0.004 0.000 0.250 537 T C 1.732 176.446 174.700 0.023 0.000 1.052 537 T CA 1.091 63.219 62.100 0.046 0.000 1.125 537 T CB 0.495 69.404 68.868 0.068 0.000 0.908 537 T HN 0.148 nan 8.240 nan 0.000 0.473 538 G N 0.885 109.678 108.800 -0.013 0.000 2.147 538 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.244 538 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.244 538 G C -0.037 174.798 174.900 -0.108 0.000 1.005 538 G CA 0.513 45.569 45.100 -0.073 0.000 0.713 538 G HN 1.177 nan 8.290 nan 0.000 0.515 539 E N -0.337 119.831 120.200 -0.053 0.000 2.259 539 E HA 0.642 4.990 4.350 -0.004 0.000 0.281 539 E C -0.051 176.503 176.600 -0.077 0.000 1.027 539 E CA -0.930 55.474 56.400 0.007 0.000 0.838 539 E CB 0.496 30.241 29.700 0.074 0.000 1.066 539 E HN 0.520 nan 8.360 nan 0.000 0.401 540 Y N 1.071 121.401 120.300 0.051 0.000 2.480 540 Y HA 0.173 4.721 4.550 -0.004 0.000 0.338 540 Y C 0.943 176.839 175.900 -0.006 0.000 1.220 540 Y CA -0.419 57.697 58.100 0.026 0.000 1.430 540 Y CB 0.730 39.204 38.460 0.024 0.000 1.311 540 Y HN 0.446 nan 8.280 nan 0.000 0.575 541 I N 1.984 122.600 120.570 0.078 0.000 2.519 541 I HA 0.008 4.176 4.170 -0.004 0.000 0.287 541 I C 1.166 177.290 176.117 0.012 0.000 1.047 541 I CA 0.062 61.350 61.300 -0.020 0.000 1.381 541 I CB 1.229 39.145 38.000 -0.139 0.000 1.417 541 I HN 0.744 nan 8.210 nan 0.000 0.540 542 S N 3.344 119.046 115.700 0.003 0.000 2.368 542 S HA -0.093 4.375 4.470 -0.004 0.000 0.224 542 S C 1.041 175.636 174.600 -0.009 0.000 1.029 542 S CA 1.017 59.226 58.200 0.014 0.000 0.988 542 S CB -0.213 63.005 63.200 0.030 0.000 0.838 542 S HN 0.797 nan 8.310 nan 0.000 0.462 543 S N 1.185 116.859 115.700 -0.043 0.000 4.139 543 S HA 0.578 5.046 4.470 -0.004 0.000 0.215 543 S C -0.272 174.284 174.600 -0.073 0.000 1.390 543 S CA -0.403 57.767 58.200 -0.050 0.000 0.885 543 S CB -0.697 62.466 63.200 -0.062 0.000 1.560 543 S HN 0.373 nan 8.310 nan 0.000 0.449 544 I N 1.606 122.147 120.570 -0.049 0.000 3.181 544 I HA 0.438 4.605 4.170 -0.004 0.000 0.311 544 I C -1.642 174.454 176.117 -0.035 0.000 1.287 544 I CA -0.928 60.335 61.300 -0.061 0.000 0.958 544 I CB 2.226 40.188 38.000 -0.064 0.000 1.294 544 I HN 0.609 nan 8.210 nan 0.000 0.467 545 N N 3.525 122.200 118.700 -0.042 0.000 2.312 545 N HA 0.593 5.330 4.740 -0.004 0.000 0.296 545 N C -3.084 172.406 175.510 -0.035 0.000 1.193 545 N CA -1.477 51.559 53.050 -0.022 0.000 0.773 545 N CB 1.752 40.229 38.487 -0.017 0.000 1.435 545 N HN 0.151 nan 8.380 nan 0.000 0.484 546 P HA 0.109 nan 4.420 nan 0.000 0.273 546 P C -0.665 176.610 177.300 -0.041 0.000 1.250 546 P CA -0.034 63.053 63.100 -0.021 0.000 0.793 546 P CB 0.386 32.087 31.700 0.001 0.000 1.011 547 D N 0.269 120.651 120.400 -0.030 0.000 2.458 547 D HA 0.201 4.838 4.640 -0.004 0.000 0.243 547 D C -0.043 176.249 176.300 -0.014 0.000 1.146 547 D CA 0.980 54.958 54.000 -0.036 0.000 0.877 547 D CB -0.116 40.748 40.800 0.106 0.000 1.176 547 D HN 0.216 nan 8.370 nan 0.000 0.461 548 T N 0.743 115.261 114.554 -0.061 0.000 2.912 548 T HA 0.485 4.833 4.350 -0.004 0.000 0.299 548 T C -0.515 174.250 174.700 0.107 0.000 1.052 548 T CA -0.710 61.402 62.100 0.019 0.000 0.996 548 T CB 1.785 70.650 68.868 -0.004 0.000 1.070 548 T HN -0.017 nan 8.240 nan 0.000 0.465 549 V N 3.016 123.050 119.914 0.200 0.000 2.444 549 V HA 0.580 4.698 4.120 -0.004 0.000 0.294 549 V C -0.159 176.059 176.094 0.205 0.000 1.022 549 V CA -0.613 61.835 62.300 0.247 0.000 0.850 549 V CB 1.936 33.922 31.823 0.271 0.000 0.992 549 V HN 1.086 nan 8.190 nan 0.000 0.426 550 T N 2.925 117.546 114.554 0.112 0.000 2.855 550 T HA 0.614 4.961 4.350 -0.004 0.000 0.281 550 T C -0.337 174.357 174.700 -0.010 0.000 1.007 550 T CA -0.580 61.526 62.100 0.010 0.000 1.009 550 T CB 1.752 70.595 68.868 -0.043 0.000 0.983 550 T HN 0.571 nan 8.240 nan 0.000 0.455 551 S N 1.030 116.646 115.700 -0.140 0.000 2.536 551 S HA 0.707 5.175 4.470 -0.004 0.000 0.287 551 S C -1.097 173.281 174.600 -0.370 0.000 1.101 551 S CA -0.615 57.498 58.200 -0.144 0.000 0.950 551 S CB 1.142 64.342 63.200 0.001 0.000 1.056 551 S HN 0.716 nan 8.310 nan 0.000 0.481 552 T N 4.251 118.711 114.554 -0.158 0.000 2.906 552 T HA 0.388 4.736 4.350 -0.004 0.000 0.302 552 T C -1.093 173.649 174.700 0.071 0.000 1.002 552 T CA -0.391 61.626 62.100 -0.139 0.000 0.988 552 T CB 0.963 69.787 68.868 -0.074 0.000 0.972 552 T HN 0.453 nan 8.240 nan 0.000 0.447 553 L N 4.008 125.323 121.223 0.154 0.000 2.257 553 L HA 0.617 4.954 4.340 -0.004 0.000 0.290 553 L C -0.336 176.645 176.870 0.186 0.000 1.044 553 L CA -0.286 54.712 54.840 0.263 0.000 0.810 553 L CB 0.626 42.911 42.059 0.377 0.000 1.193 553 L HN 0.549 nan 8.230 nan 0.000 0.425 554 N N 5.083 123.920 118.700 0.229 0.000 2.443 554 N HA 0.488 5.225 4.740 -0.004 0.000 0.269 554 N C -1.373 174.274 175.510 0.228 0.000 0.985 554 N CA -0.342 52.840 53.050 0.221 0.000 0.921 554 N CB 0.937 39.565 38.487 0.235 0.000 1.195 554 N HN 0.541 nan 8.380 nan 0.000 0.492 555 I N 4.860 125.540 120.570 0.183 0.000 2.371 555 I HA 0.362 4.529 4.170 -0.004 0.000 0.282 555 I C -2.110 174.096 176.117 0.149 0.000 1.031 555 I CA -2.065 59.342 61.300 0.178 0.000 1.180 555 I CB 1.570 39.649 38.000 0.132 0.000 1.336 555 I HN 0.323 nan 8.210 nan 0.000 0.467 556 P HA 0.137 nan 4.420 nan 0.000 0.276 556 P C -0.276 177.073 177.300 0.083 0.000 1.230 556 P CA -0.187 62.970 63.100 0.095 0.000 0.776 556 P CB 1.110 32.824 31.700 0.023 0.000 0.888 557 I N 2.748 123.392 120.570 0.123 0.000 2.227 557 I HA 0.147 4.315 4.170 -0.004 0.000 0.297 557 I C 1.587 177.755 176.117 0.084 0.000 1.173 557 I CA 0.080 61.450 61.300 0.116 0.000 1.356 557 I CB -1.493 36.608 38.000 0.167 0.000 1.485 557 I HN 0.591 nan 8.210 nan 0.000 0.604 558 A N 5.664 128.491 122.820 0.011 0.000 5.391 558 A HA -0.298 4.020 4.320 -0.004 0.000 0.315 558 A C 0.987 178.458 177.584 -0.188 0.000 1.874 558 A CA 1.354 53.357 52.037 -0.056 0.000 0.714 558 A CB -1.062 17.965 19.000 0.046 0.000 1.335 558 A HN 0.705 nan 8.150 nan 0.000 0.382 559 H N 0.398 119.523 119.070 0.092 0.000 2.475 559 H HA 0.323 4.876 4.556 -0.004 0.000 0.276 559 H C 1.842 177.238 175.328 0.113 0.000 1.126 559 H CA 0.864 56.964 56.048 0.085 0.000 1.023 559 H CB -0.046 29.752 29.762 0.060 0.000 1.669 559 H HN 0.788 nan 8.280 nan 0.000 0.573 560 S N -0.757 115.083 115.700 0.233 0.000 2.474 560 S HA -0.010 4.458 4.470 -0.004 0.000 0.235 560 S C 1.963 176.733 174.600 0.283 0.000 0.997 560 S CA 0.859 59.229 58.200 0.284 0.000 0.949 560 S CB 0.101 63.520 63.200 0.364 0.000 0.766 560 S HN 0.559 nan 8.310 nan 0.000 0.517 561 G N -0.008 108.913 108.800 0.201 0.000 2.195 561 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.246 561 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.246 561 G C -0.056 174.877 174.900 0.056 0.000 0.984 561 G CA 0.028 45.162 45.100 0.057 0.000 0.633 561 G HN 0.490 nan 8.290 nan 0.000 0.525 562 F N 2.288 122.391 119.950 0.256 0.000 2.389 562 F HA 0.574 5.099 4.527 -0.004 0.000 0.337 562 F C 1.068 176.967 175.800 0.164 0.000 1.112 562 F CA 0.492 58.640 58.000 0.246 0.000 1.192 562 F CB 1.716 40.841 39.000 0.209 0.000 1.185 562 F HN 0.354 nan 8.300 nan 0.000 0.552 563 S N 1.200 117.137 115.700 0.395 0.000 2.546 563 S HA 0.837 5.305 4.470 -0.004 0.000 0.274 563 S C -1.377 173.427 174.600 0.340 0.000 1.121 563 S CA -0.892 57.492 58.200 0.307 0.000 0.887 563 S CB 1.583 64.939 63.200 0.259 0.000 1.094 563 S HN 0.364 nan 8.310 nan 0.000 0.474 564 V N 1.085 121.130 119.914 0.219 0.000 2.715 564 V HA 0.956 5.074 4.120 -0.004 0.000 0.310 564 V C 0.604 176.618 176.094 -0.134 0.000 1.054 564 V CA 0.213 62.565 62.300 0.087 0.000 0.928 564 V CB 1.918 33.786 31.823 0.076 0.000 1.007 564 V HN 1.359 nan 8.190 nan 0.000 0.437 565 G N 1.791 110.191 108.800 -0.666 0.000 2.684 565 G HA2 0.610 4.568 3.960 -0.004 0.000 0.290 565 G HA3 0.610 4.568 3.960 -0.004 0.000 0.290 565 G C -2.559 171.953 174.900 -0.646 0.000 1.425 565 G CA -0.619 43.935 45.100 -0.910 0.000 0.822 565 G HN 0.834 nan 8.290 nan 0.000 0.482 566 W N 0.803 121.762 121.300 -0.568 0.000 2.957 566 W HA 0.659 5.316 4.660 -0.004 0.000 0.336 566 W C -1.749 174.521 176.519 -0.415 0.000 1.087 566 W CA -0.944 56.019 57.345 -0.638 0.000 1.235 566 W CB 2.021 31.124 29.460 -0.594 0.000 1.399 566 W HN 0.413 nan 8.180 nan 0.000 0.480 567 V N 6.157 125.365 119.914 -1.176 0.000 2.378 567 V HA 0.762 4.879 4.120 -0.004 0.000 0.288 567 V C 0.397 175.577 176.094 -1.524 0.000 1.016 567 V CA -0.566 61.003 62.300 -1.219 0.000 0.840 567 V CB 1.024 32.382 31.823 -0.775 0.000 0.994 567 V HN 0.794 nan 8.190 nan 0.000 0.431 568 G N 2.592 110.392 108.800 -1.666 0.000 2.379 568 G HA2 0.646 4.604 3.960 -0.004 0.000 0.327 568 G HA3 0.646 4.604 3.960 -0.004 0.000 0.327 568 G C -0.518 173.995 174.900 -0.645 0.000 1.145 568 G CA -0.369 44.130 45.100 -1.003 0.000 0.905 568 G HN 0.567 nan 8.290 nan 0.000 0.466 569 T N 1.467 115.593 114.554 -0.713 0.000 2.841 569 T HA 0.548 4.895 4.350 -0.004 0.000 0.285 569 T C -1.143 173.177 174.700 -0.633 0.000 0.991 569 T CA -0.140 61.716 62.100 -0.407 0.000 0.966 569 T CB 0.881 69.651 68.868 -0.163 0.000 0.962 569 T HN 0.327 nan 8.240 nan 0.000 0.438 570 F N 1.624 121.547 119.950 -0.044 0.000 2.518 570 F HA 0.747 5.272 4.527 -0.004 0.000 0.323 570 F C 0.266 175.945 175.800 -0.201 0.000 1.129 570 F CA -1.018 56.917 58.000 -0.109 0.000 0.920 570 F CB 1.656 40.642 39.000 -0.022 0.000 1.160 570 F HN 0.676 nan 8.300 nan 0.000 0.440 571 A N 1.904 124.508 122.820 -0.360 0.000 2.374 571 A HA 0.607 4.924 4.320 -0.004 0.000 0.317 571 A C -1.101 176.318 177.584 -0.275 0.000 1.094 571 A CA -0.695 51.137 52.037 -0.341 0.000 0.765 571 A CB 1.341 20.058 19.000 -0.470 0.000 1.268 571 A HN 0.632 nan 8.150 nan 0.000 0.438 572 D N 0.492 120.830 120.400 -0.103 0.000 2.360 572 D HA 0.338 4.976 4.640 -0.004 0.000 0.242 572 D C 0.716 176.996 176.300 -0.033 0.000 1.184 572 D CA -0.200 53.775 54.000 -0.043 0.000 0.930 572 D CB 0.692 41.493 40.800 0.002 0.000 1.161 572 D HN 0.611 nan 8.370 nan 0.000 0.447 573 R N -0.098 120.408 120.500 0.010 0.000 2.734 573 R HA 0.311 4.649 4.340 -0.004 0.000 0.266 573 R C -0.131 176.187 176.300 0.029 0.000 1.044 573 R CA -0.451 55.676 56.100 0.045 0.000 1.128 573 R CB -0.034 30.292 30.300 0.043 0.000 1.010 573 R HN 0.254 nan 8.270 nan 0.000 0.461 574 S N 0.346 116.072 115.700 0.043 0.000 2.562 574 S HA 0.203 4.670 4.470 -0.004 0.000 0.275 574 S C 0.263 174.851 174.600 -0.019 0.000 1.281 574 S CA -0.466 57.743 58.200 0.015 0.000 1.045 574 S CB 1.484 64.707 63.200 0.038 0.000 0.962 574 S HN 0.769 nan 8.310 nan 0.000 0.503 575 T N -2.631 111.889 114.554 -0.056 0.000 3.308 575 T HA 0.585 4.932 4.350 -0.004 0.000 0.270 575 T C 0.261 174.888 174.700 -0.122 0.000 0.992 575 T CA 0.016 62.059 62.100 -0.096 0.000 0.931 575 T CB -1.020 67.763 68.868 -0.141 0.000 1.142 575 T HN 1.105 nan 8.240 nan 0.000 0.525 576 H N -1.380 117.651 119.070 -0.065 0.000 3.038 576 H HA 0.937 5.491 4.556 -0.004 0.000 0.289 576 H C 0.243 175.570 175.328 -0.000 0.000 1.510 576 H CA -0.593 55.434 56.048 -0.036 0.000 1.227 576 H CB 0.687 30.440 29.762 -0.015 0.000 1.880 576 H HN 0.499 nan 8.280 nan 0.000 0.594 577 I N -1.412 119.175 120.570 0.029 0.000 4.512 577 I HA 0.981 5.148 4.170 -0.004 0.000 0.215 577 I C 1.170 177.308 176.117 0.036 0.000 1.360 577 I CA 0.114 61.435 61.300 0.035 0.000 1.370 577 I CB 0.132 38.165 38.000 0.056 0.000 1.496 577 I HN 1.803 nan 8.210 nan 0.000 0.536 583 K N 2.029 122.385 120.400 -0.072 0.000 2.358 583 K HA 0.534 4.851 4.320 -0.004 0.000 0.260 583 K C -0.960 175.588 176.600 -0.086 0.000 0.956 583 K CA -0.699 55.554 56.287 -0.057 0.000 0.834 583 K CB 1.218 33.685 32.500 -0.054 0.000 1.102 583 K HN 0.319 nan 8.250 nan 0.000 0.431 584 Q N 3.087 122.875 119.800 -0.020 0.000 2.342 584 Q HA 0.437 4.775 4.340 -0.004 0.000 0.267 584 Q C -2.426 173.634 176.000 0.101 0.000 1.038 584 Q CA -2.338 53.477 55.803 0.020 0.000 0.832 584 Q CB 1.550 30.385 28.738 0.161 0.000 1.323 584 Q HN 0.430 nan 8.270 nan 0.000 0.448 585 P HA 0.160 nan 4.420 nan 0.000 0.277 585 P C 0.050 177.535 177.300 0.308 0.000 1.240 585 P CA -0.137 63.074 63.100 0.185 0.000 0.798 585 P CB 0.782 32.596 31.700 0.190 0.000 0.979 586 G N 0.958 109.877 108.800 0.199 0.000 2.651 586 G HA2 0.508 4.465 3.960 -0.004 0.000 0.260 586 G HA3 0.508 4.465 3.960 -0.004 0.000 0.260 586 G C -1.063 173.970 174.900 0.222 0.000 1.216 586 G CA -0.303 44.858 45.100 0.103 0.000 0.913 586 G HN 0.675 nan 8.290 nan 0.000 0.535 587 Y N -3.359 117.026 120.300 0.141 0.000 2.741 587 Y HA 0.644 5.192 4.550 -0.004 0.000 0.339 587 Y C -0.229 175.701 175.900 0.049 0.000 1.226 587 Y CA -1.246 56.910 58.100 0.095 0.000 1.072 587 Y CB 0.906 39.398 38.460 0.054 0.000 1.331 587 Y HN 0.903 nan 8.280 nan 0.000 0.453 588 G N 0.763 109.701 108.800 0.230 0.000 2.666 588 G HA2 0.592 4.549 3.960 -0.004 0.000 0.303 588 G HA3 0.592 4.549 3.960 -0.004 0.000 0.303 588 G C -2.091 172.721 174.900 -0.147 0.000 1.412 588 G CA -1.000 44.063 45.100 -0.062 0.000 0.979 588 G HN 0.644 nan 8.290 nan 0.000 0.507 589 V N 2.704 122.389 119.914 -0.382 0.000 2.555 589 V HA 0.528 4.646 4.120 -0.004 0.000 0.302 589 V C -0.520 175.358 176.094 -0.361 0.000 1.038 589 V CA -1.102 60.981 62.300 -0.362 0.000 0.887 589 V CB 1.820 33.342 31.823 -0.503 0.000 0.991 589 V HN 0.735 nan 8.190 nan 0.000 0.434 590 N N 2.576 121.130 118.700 -0.244 0.000 2.296 590 N HA 0.486 5.223 4.740 -0.004 0.000 0.294 590 N C -1.703 173.629 175.510 -0.296 0.000 1.033 590 N CA -0.696 52.208 53.050 -0.244 0.000 0.839 590 N CB 2.680 41.149 38.487 -0.030 0.000 1.395 590 N HN 0.598 nan 8.380 nan 0.000 0.479 591 D N 0.995 121.128 120.400 -0.446 0.000 2.269 591 D HA 0.542 5.180 4.640 -0.004 0.000 0.244 591 D C -0.801 175.212 176.300 -0.478 0.000 0.992 591 D CA 0.029 53.861 54.000 -0.280 0.000 0.894 591 D CB 1.554 42.226 40.800 -0.213 0.000 1.248 591 D HN 0.276 nan 8.370 nan 0.000 0.468 592 F N 0.679 120.618 119.950 -0.018 0.000 2.565 592 F HA 0.404 4.929 4.527 -0.004 0.000 0.313 592 F C -0.424 175.409 175.800 0.054 0.000 1.091 592 F CA -1.111 56.881 58.000 -0.013 0.000 0.915 592 F CB 1.536 40.531 39.000 -0.009 0.000 1.208 592 F HN 0.242 nan 8.300 nan 0.000 0.453 593 Y N -0.206 120.215 120.300 0.202 0.000 2.576 593 Y HA 0.914 5.462 4.550 -0.004 0.000 0.346 593 Y C -1.878 174.130 175.900 0.180 0.000 1.018 593 Y CA -1.570 56.624 58.100 0.156 0.000 1.050 593 Y CB 1.481 39.993 38.460 0.087 0.000 1.280 593 Y HN 0.298 nan 8.280 nan 0.000 0.474 594 V N 2.062 122.247 119.914 0.451 0.000 2.588 594 V HA 0.588 4.705 4.120 -0.004 0.000 0.304 594 V C -0.870 175.483 176.094 0.431 0.000 1.042 594 V CA -0.506 62.035 62.300 0.403 0.000 0.877 594 V CB 1.687 33.688 31.823 0.296 0.000 0.996 594 V HN 0.847 nan 8.190 nan 0.000 0.425 595 S N 3.712 119.677 115.700 0.441 0.000 2.614 595 S HA 0.622 5.090 4.470 -0.004 0.000 0.288 595 S C -1.730 173.025 174.600 0.258 0.000 1.137 595 S CA -0.428 57.949 58.200 0.295 0.000 0.992 595 S CB 0.983 64.280 63.200 0.162 0.000 1.026 595 S HN 0.657 nan 8.310 nan 0.000 0.486 596 Y N 4.630 124.920 120.300 -0.018 0.000 2.334 596 Y HA 0.495 5.042 4.550 -0.004 0.000 0.336 596 Y C -0.290 175.515 175.900 -0.158 0.000 0.960 596 Y CA -0.582 57.324 58.100 -0.323 0.000 1.164 596 Y CB 0.925 38.986 38.460 -0.666 0.000 1.155 596 Y HN 0.492 nan 8.280 nan 0.000 0.478 597 Q N 4.555 123.947 119.800 -0.679 0.000 2.256 597 Q HA 0.355 4.692 4.340 -0.004 0.000 0.254 597 Q C 0.138 175.480 176.000 -1.096 0.000 0.916 597 Q CA -0.343 55.091 55.803 -0.615 0.000 0.932 597 Q CB 1.715 30.279 28.738 -0.290 0.000 1.207 597 Q HN 1.022 nan 8.270 nan 0.000 0.426 598 G N 2.007 110.368 108.800 -0.731 0.000 2.483 598 G HA2 0.244 4.202 3.960 -0.004 0.000 0.248 598 G HA3 0.244 4.202 3.960 -0.004 0.000 0.248 598 G C -0.307 174.480 174.900 -0.188 0.000 1.248 598 G CA -0.021 44.794 45.100 -0.476 0.000 0.838 598 G HN 0.486 nan 8.290 nan 0.000 0.566 599 Q N -0.281 119.522 119.800 0.004 0.000 2.552 599 Q HA 0.492 4.830 4.340 -0.004 0.000 0.289 599 Q C 0.527 176.584 176.000 0.095 0.000 1.097 599 Q CA -0.481 55.355 55.803 0.055 0.000 0.812 599 Q CB 1.734 30.530 28.738 0.096 0.000 1.460 599 Q HN 0.715 nan 8.270 nan 0.000 0.452 600 Q N -0.407 119.440 119.800 0.077 0.000 2.049 600 Q HA -0.374 3.963 4.340 -0.004 0.000 0.409 600 Q C 0.822 176.874 176.000 0.086 0.000 0.726 600 Q CA 2.477 58.326 55.803 0.076 0.000 0.896 600 Q CB -1.697 27.089 28.738 0.079 0.000 3.134 600 Q HN 0.780 nan 8.270 nan 0.000 0.836 601 A N -0.509 122.363 122.820 0.088 0.000 2.119 601 A HA 0.108 4.426 4.320 -0.004 0.000 0.217 601 A C 1.563 179.221 177.584 0.125 0.000 1.153 601 A CA 1.362 53.454 52.037 0.091 0.000 0.692 601 A CB -0.250 18.789 19.000 0.065 0.000 0.799 601 A HN 0.352 nan 8.150 nan 0.000 0.458 602 L N -0.009 121.299 121.223 0.142 0.000 2.685 602 L HA 0.094 4.431 4.340 -0.004 0.000 0.233 602 L C 0.698 177.689 176.870 0.201 0.000 1.173 602 L CA -0.283 54.671 54.840 0.190 0.000 0.961 602 L CB -0.140 42.048 42.059 0.216 0.000 1.217 602 L HN 0.412 nan 8.230 nan 0.000 0.478 603 K N -0.317 120.175 120.400 0.153 0.000 2.326 603 K HA 0.384 4.702 4.320 -0.004 0.000 0.275 603 K C 1.055 177.713 176.600 0.096 0.000 1.018 603 K CA 0.517 56.859 56.287 0.091 0.000 0.962 603 K CB 0.779 33.315 32.500 0.060 0.000 0.953 603 K HN 0.058 nan 8.250 nan 0.000 0.475 604 G N 2.215 111.036 108.800 0.035 0.000 2.176 604 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.253 604 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.253 604 G C -0.072 174.858 174.900 0.050 0.000 0.979 604 G CA 0.296 45.393 45.100 -0.006 0.000 0.641 604 G HN 0.658 nan 8.290 nan 0.000 0.530 605 M N 2.428 122.144 119.600 0.193 0.000 2.063 605 M HA 0.559 5.037 4.480 -0.004 0.000 0.348 605 M C -0.105 176.279 176.300 0.140 0.000 1.180 605 M CA 0.159 55.647 55.300 0.314 0.000 1.059 605 M CB 0.812 33.665 32.600 0.421 0.000 1.544 605 M HN 0.282 nan 8.290 nan 0.000 0.447 606 T N 4.109 118.758 114.554 0.157 0.000 2.792 606 T HA 0.696 5.043 4.350 -0.004 0.000 0.280 606 T C -0.575 174.253 174.700 0.213 0.000 0.990 606 T CA -0.323 61.850 62.100 0.121 0.000 0.960 606 T CB 0.920 69.867 68.868 0.132 0.000 0.939 606 T HN 0.836 nan 8.240 nan 0.000 0.439 607 T N 1.007 115.688 114.554 0.213 0.000 2.886 607 T HA 0.695 5.043 4.350 -0.004 0.000 0.292 607 T C -0.477 174.379 174.700 0.259 0.000 1.012 607 T CA -0.756 61.496 62.100 0.254 0.000 0.982 607 T CB 1.770 70.766 68.868 0.213 0.000 1.018 607 T HN 0.752 nan 8.240 nan 0.000 0.451 608 T N 2.423 117.149 114.554 0.286 0.000 2.912 608 T HA 0.658 5.006 4.350 -0.004 0.000 0.299 608 T C -1.737 173.097 174.700 0.223 0.000 1.052 608 T CA -0.727 61.508 62.100 0.225 0.000 0.996 608 T CB 1.441 70.375 68.868 0.110 0.000 1.070 608 T HN 0.613 nan 8.240 nan 0.000 0.465 609 L N 4.794 126.152 121.223 0.226 0.000 2.341 609 L HA 0.786 5.123 4.340 -0.004 0.000 0.278 609 L C -1.048 175.954 176.870 0.220 0.000 1.005 609 L CA -0.546 54.416 54.840 0.203 0.000 0.818 609 L CB 2.056 44.229 42.059 0.191 0.000 1.259 609 L HN 0.614 nan 8.230 nan 0.000 0.418 610 V N 5.233 125.254 119.914 0.178 0.000 2.443 610 V HA 0.387 4.505 4.120 -0.004 0.000 0.293 610 V C -0.582 175.598 176.094 0.143 0.000 1.021 610 V CA -0.681 61.731 62.300 0.185 0.000 0.848 610 V CB 1.674 33.582 31.823 0.142 0.000 0.998 610 V HN 0.518 nan 8.190 nan 0.000 0.424 611 L N 5.117 126.436 121.223 0.161 0.000 2.261 611 L HA 0.779 5.117 4.340 -0.004 0.000 0.289 611 L C 0.670 177.606 176.870 0.111 0.000 1.059 611 L CA 0.508 55.422 54.840 0.122 0.000 0.816 611 L CB 0.655 42.784 42.059 0.117 0.000 1.191 611 L HN 0.730 nan 8.230 nan 0.000 0.431 612 G N 3.007 111.846 108.800 0.065 0.000 2.371 612 G HA2 0.278 4.236 3.960 -0.004 0.000 0.326 612 G HA3 0.278 4.236 3.960 -0.004 0.000 0.326 612 G C 0.112 175.022 174.900 0.017 0.000 1.127 612 G CA -0.440 44.682 45.100 0.038 0.000 0.885 612 G HN 0.743 nan 8.290 nan 0.000 0.477 613 N N -0.081 118.611 118.700 -0.013 0.000 2.740 613 N HA -0.225 4.513 4.740 -0.004 0.000 0.248 613 N C 1.617 177.111 175.510 -0.026 0.000 1.062 613 N CA 1.045 54.084 53.050 -0.019 0.000 0.704 613 N CB -1.051 37.460 38.487 0.039 0.000 0.968 613 N HN 0.886 nan 8.380 nan 0.000 0.547 614 A N -0.142 122.626 122.820 -0.088 0.000 1.903 614 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 614 A C 1.380 178.967 177.584 0.005 0.000 1.191 614 A CA 1.777 53.751 52.037 -0.105 0.000 0.638 614 A CB -0.668 18.201 19.000 -0.218 0.000 0.823 614 A HN 0.312 nan 8.150 nan 0.000 0.451 615 F N -0.069 119.947 119.950 0.110 0.000 2.695 615 F HA 0.207 4.732 4.527 -0.004 0.000 0.301 615 F C 0.705 176.536 175.800 0.052 0.000 1.182 615 F CA -0.468 57.577 58.000 0.075 0.000 1.412 615 F CB -1.208 37.848 39.000 0.093 0.000 1.056 615 F HN 0.274 nan 8.300 nan 0.000 0.522 616 D N 0.834 121.337 120.400 0.172 0.000 2.737 616 D HA -0.236 4.401 4.640 -0.004 0.000 0.233 616 D C 0.542 176.901 176.300 0.098 0.000 1.155 616 D CA 0.454 54.516 54.000 0.104 0.000 0.667 616 D CB -0.449 40.401 40.800 0.084 0.000 1.060 616 D HN 0.008 nan 8.370 nan 0.000 0.427 617 K N 0.950 121.421 120.400 0.117 0.000 2.484 617 K HA -0.024 4.294 4.320 -0.004 0.000 0.280 617 K C 0.307 176.960 176.600 0.088 0.000 1.013 617 K CA 0.237 56.587 56.287 0.105 0.000 1.029 617 K CB 0.509 33.044 32.500 0.058 0.000 0.902 617 K HN 0.394 nan 8.250 nan 0.000 0.481 618 E N 4.604 124.823 120.200 0.031 0.000 2.167 618 E HA 0.160 4.508 4.350 -0.004 0.000 0.284 618 E C -1.308 175.176 176.600 -0.193 0.000 1.016 618 E CA -0.546 55.757 56.400 -0.161 0.000 0.817 618 E CB 0.465 30.055 29.700 -0.184 0.000 1.080 618 E HN 0.497 nan 8.360 nan 0.000 0.397 619 Y N 2.322 122.208 120.300 -0.690 0.000 2.552 619 Y HA 0.563 5.110 4.550 -0.004 0.000 0.337 619 Y C -1.745 173.782 175.900 -0.621 0.000 1.094 619 Y CA -1.284 56.479 58.100 -0.561 0.000 1.028 619 Y CB 1.088 39.107 38.460 -0.734 0.000 1.321 619 Y HN 0.337 nan 8.280 nan 0.000 0.456 620 W N 3.001 124.181 121.300 -0.200 0.000 2.689 620 W HA 0.505 5.163 4.660 -0.004 0.000 0.340 620 W C -0.152 176.315 176.519 -0.087 0.000 1.060 620 W CA -0.987 56.246 57.345 -0.187 0.000 1.218 620 W CB 2.506 31.933 29.460 -0.056 0.000 1.410 620 W HN 0.869 nan 8.180 nan 0.000 0.528 621 S N 1.407 117.164 115.700 0.095 0.000 2.596 621 S HA 0.145 4.612 4.470 -0.004 0.000 0.260 621 S C -1.640 173.064 174.600 0.175 0.000 1.336 621 S CA -0.651 57.625 58.200 0.127 0.000 0.993 621 S CB 0.922 64.150 63.200 0.046 0.000 0.923 621 S HN 0.246 nan 8.310 nan 0.000 0.567 622 P HA 0.064 nan 4.420 nan 0.000 0.230 622 P C 0.260 177.608 177.300 0.080 0.000 1.158 622 P CA 0.772 63.940 63.100 0.113 0.000 0.769 622 P CB -0.073 31.679 31.700 0.087 0.000 0.807 623 Q N -1.078 118.769 119.800 0.078 0.000 2.204 623 Q HA 0.431 4.769 4.340 -0.004 0.000 0.209 623 Q C 1.287 177.328 176.000 0.068 0.000 0.861 623 Q CA 0.505 56.345 55.803 0.063 0.000 0.971 623 Q CB -0.452 28.319 28.738 0.056 0.000 1.095 623 Q HN 0.189 nan 8.270 nan 0.000 0.486 624 G N 0.787 109.642 108.800 0.092 0.000 2.175 624 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.244 624 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.244 624 G C 0.110 175.143 174.900 0.221 0.000 0.982 624 G CA 0.156 45.318 45.100 0.102 0.000 0.641 624 G HN 0.487 nan 8.290 nan 0.000 0.527 625 I N 0.220 120.896 120.570 0.176 0.000 2.392 625 I HA 0.774 4.942 4.170 -0.004 0.000 0.295 625 I C -2.526 173.603 176.117 0.020 0.000 0.985 625 I CA -3.060 58.310 61.300 0.117 0.000 1.221 625 I CB 1.876 39.892 38.000 0.026 0.000 1.366 625 I HN -0.109 nan 8.210 nan 0.000 0.467 626 P HA 0.194 nan 4.420 nan 0.000 0.282 626 P C -1.222 175.801 177.300 -0.462 0.000 1.262 626 P CA -0.207 62.594 63.100 -0.500 0.000 0.773 626 P CB 0.761 32.184 31.700 -0.462 0.000 0.879 627 Q N 1.734 121.102 119.800 -0.720 0.000 2.318 627 Q HA 0.186 4.523 4.340 -0.004 0.000 0.222 627 Q C -0.159 175.548 176.000 -0.489 0.000 1.003 627 Q CA -0.337 55.059 55.803 -0.678 0.000 0.936 627 Q CB 0.268 28.269 28.738 -1.229 0.000 1.204 627 Q HN 0.456 nan 8.270 nan 0.000 0.524 628 D N -0.131 120.103 120.400 -0.277 0.000 2.449 628 D HA 0.082 4.720 4.640 -0.004 0.000 0.236 628 D C 1.196 177.432 176.300 -0.108 0.000 1.149 628 D CA 0.387 54.299 54.000 -0.147 0.000 0.878 628 D CB 0.302 41.055 40.800 -0.078 0.000 1.198 628 D HN 0.677 nan 8.370 nan 0.000 0.446 629 G N 0.825 109.572 108.800 -0.088 0.000 2.424 629 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.214 629 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.214 629 G C 0.623 175.512 174.900 -0.018 0.000 1.202 629 G CA 0.217 45.278 45.100 -0.064 0.000 0.793 629 G HN 0.399 nan 8.290 nan 0.000 0.534 630 R N 0.041 120.532 120.500 -0.015 0.000 2.884 630 R HA 0.051 4.389 4.340 -0.004 0.000 0.185 630 R C -1.346 174.950 176.300 -0.007 0.000 1.467 630 R CA -0.451 55.650 56.100 0.002 0.000 0.984 630 R CB -0.646 29.660 30.300 0.010 0.000 1.503 630 R HN 0.244 nan 8.270 nan 0.000 0.553 631 N N -0.120 118.576 118.700 -0.007 0.000 2.444 631 N HA 0.275 5.012 4.740 -0.004 0.000 0.255 631 N C -0.180 175.333 175.510 0.004 0.000 1.255 631 N CA 0.751 53.792 53.050 -0.015 0.000 0.933 631 N CB 1.282 39.763 38.487 -0.011 0.000 1.143 631 N HN 0.514 nan 8.380 nan 0.000 0.453 632 G N 1.172 109.972 108.800 -0.001 0.000 2.557 632 G HA2 0.506 4.463 3.960 -0.004 0.000 0.310 632 G HA3 0.506 4.463 3.960 -0.004 0.000 0.310 632 G C -0.879 174.040 174.900 0.032 0.000 1.328 632 G CA -0.468 44.647 45.100 0.024 0.000 0.945 632 G HN 0.430 nan 8.290 nan 0.000 0.494 633 K N 2.028 122.464 120.400 0.059 0.000 2.397 633 K HA 0.550 4.868 4.320 -0.004 0.000 0.253 633 K C -1.170 175.494 176.600 0.108 0.000 0.932 633 K CA -0.682 55.649 56.287 0.074 0.000 0.795 633 K CB 3.073 35.615 32.500 0.070 0.000 1.159 633 K HN 0.470 nan 8.250 nan 0.000 0.424 634 I N 3.062 123.705 120.570 0.121 0.000 2.569 634 I HA 0.517 4.684 4.170 -0.004 0.000 0.296 634 I C -1.691 174.559 176.117 0.221 0.000 1.028 634 I CA -1.040 60.352 61.300 0.153 0.000 1.082 634 I CB 1.085 39.151 38.000 0.111 0.000 1.264 634 I HN 0.633 nan 8.210 nan 0.000 0.429 635 F N 7.476 127.473 119.950 0.078 0.000 2.540 635 F HA 0.747 5.272 4.527 -0.004 0.000 0.317 635 F C -1.718 174.148 175.800 0.110 0.000 1.104 635 F CA -0.461 57.592 58.000 0.088 0.000 0.913 635 F CB 1.738 40.760 39.000 0.036 0.000 1.170 635 F HN 0.112 nan 8.300 nan 0.000 0.450 636 V N 4.395 123.932 119.914 -0.628 0.000 2.686 636 V HA 0.638 4.756 4.120 -0.004 0.000 0.306 636 V C -0.970 174.839 176.094 -0.475 0.000 1.065 636 V CA -0.613 61.489 62.300 -0.331 0.000 0.894 636 V CB 1.700 33.465 31.823 -0.097 0.000 1.004 636 V HN 0.847 nan 8.190 nan 0.000 0.424 637 S N 3.933 119.551 115.700 -0.136 0.000 2.546 637 S HA 0.782 5.250 4.470 -0.004 0.000 0.274 637 S C -1.939 172.832 174.600 0.286 0.000 1.121 637 S CA -0.451 57.800 58.200 0.085 0.000 0.887 637 S CB 1.701 65.035 63.200 0.223 0.000 1.094 637 S HN 0.750 nan 8.310 nan 0.000 0.474 638 Y N 2.944 123.371 120.300 0.212 0.000 2.331 638 Y HA 0.509 5.057 4.550 -0.004 0.000 0.326 638 Y C -0.707 175.456 175.900 0.438 0.000 1.020 638 Y CA -0.380 57.883 58.100 0.270 0.000 1.136 638 Y CB 1.475 40.062 38.460 0.210 0.000 1.157 638 Y HN 0.765 nan 8.280 nan 0.000 0.444 639 Q N 6.968 126.687 119.800 -0.135 0.000 2.322 639 Q HA 0.452 4.789 4.340 -0.004 0.000 0.265 639 Q C -1.529 174.423 176.000 -0.079 0.000 0.985 639 Q CA -0.728 55.075 55.803 -0.000 0.000 0.849 639 Q CB 1.459 30.233 28.738 0.060 0.000 1.274 639 Q HN 0.747 nan 8.270 nan 0.000 0.449 640 W N 0.000 121.186 121.300 -0.189 0.000 2.388 640 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 640 W CA 0.000 57.297 57.345 -0.080 0.000 1.226 640 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 640 W HN 0.000 nan 8.180 nan 0.000 0.535