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 1glf_1_X DATA FIRST_RESID 3 DATA SEQUENCE KKYIVALDQG TTSSRAVVMD HDANIISVSQ REFEQIYPKP GWVEHDPMEI DATA SEQUENCE WATQSSTLVE VLAKADISSD QIAAIGITNQ RETTIVWEKE TGKPIYNAIV DATA SEQUENCE WQCRRTAEIC EHLKRDGLED YIRSNTGLVI DPYFSGTKVK WILDHVEGSR DATA SEQUENCE ERARRGELLF GTVDTWLIWK MTQGRVHVTD YTNASRTMLF NIHTLDWDDK DATA SEQUENCE MLEVLDIPRE MLPEVRRSSE VYGQTNIGGK GGTRIPISGI AGDQQAALFG DATA SEQUENCE QLCVKEGMAK NTYGTGCFML MNTGEKAVKS ENGLLTTIAC GPTGEVNYAL DATA SEQUENCE EGAVFMAGAS IQWLRDEMKL INDAYDSEYF ATKVQNTNGV YVVPAFTGLG DATA SEQUENCE APYWDPYARG AIFGLTRGVN ANHIIRATLE SIAYQTRDVL EAMQADSGIR DATA SEQUENCE LHALRVDGGA VANNFLMQFQ SDILGTRVER PEVREVTALG AAYLAGLAVG DATA SEQUENCE FWQNLDELQE KAVIEREFRP GIETTERNYR YAGWKKAVKR AMAWEEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.544 176.600 -0.093 0.000 0.988 3 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 K N -0.226 120.036 120.400 -0.231 0.000 2.702 4 K HA 0.216 4.535 4.320 -0.002 0.000 0.182 4 K C -0.538 176.075 176.600 0.023 0.000 1.167 4 K CA -0.559 55.671 56.287 -0.095 0.000 1.128 4 K CB 0.465 32.777 32.500 -0.313 0.000 0.838 4 K HN -0.014 nan 8.250 nan 0.000 0.491 5 Y N 0.934 121.300 120.300 0.109 0.000 2.499 5 Y HA 0.545 5.094 4.550 -0.002 0.000 0.347 5 Y C -0.329 175.352 175.900 -0.365 0.000 0.987 5 Y CA -2.140 55.946 58.100 -0.023 0.000 1.044 5 Y CB 1.610 40.070 38.460 0.000 0.000 1.245 5 Y HN 0.054 nan 8.280 nan 0.000 0.461 6 I N 1.364 121.816 120.570 -0.196 0.000 2.648 6 I HA 0.745 4.914 4.170 -0.002 0.000 0.304 6 I C -1.427 174.665 176.117 -0.041 0.000 1.009 6 I CA -0.912 60.207 61.300 -0.301 0.000 1.114 6 I CB 1.469 39.184 38.000 -0.476 0.000 1.293 6 I HN 0.359 nan 8.210 nan 0.000 0.449 7 V N 6.695 126.592 119.914 -0.028 0.000 2.482 7 V HA 0.658 4.777 4.120 -0.002 0.000 0.295 7 V C -0.076 176.035 176.094 0.028 0.000 1.026 7 V CA -0.453 61.851 62.300 0.006 0.000 0.856 7 V CB 1.422 33.243 31.823 -0.003 0.000 1.001 7 V HN 0.838 nan 8.190 nan 0.000 0.424 8 A N 5.571 128.415 122.820 0.039 0.000 2.303 8 A HA 0.900 5.219 4.320 -0.002 0.000 0.317 8 A C -1.157 176.445 177.584 0.030 0.000 1.149 8 A CA -0.478 51.584 52.037 0.042 0.000 0.822 8 A CB 1.023 20.049 19.000 0.042 0.000 1.131 8 A HN 0.628 nan 8.150 nan 0.000 0.493 9 L N 2.072 123.314 121.223 0.032 0.000 2.319 9 L HA 0.451 4.790 4.340 -0.002 0.000 0.281 9 L C -0.919 175.972 176.870 0.036 0.000 1.005 9 L CA -0.069 54.790 54.840 0.032 0.000 0.828 9 L CB 1.568 43.651 42.059 0.039 0.000 1.227 9 L HN 0.700 nan 8.230 nan 0.000 0.415 10 D N 2.993 123.418 120.400 0.041 0.000 2.453 10 D HA 0.152 4.791 4.640 -0.002 0.000 0.238 10 D C -0.645 175.701 176.300 0.077 0.000 1.088 10 D CA -0.262 53.770 54.000 0.052 0.000 0.854 10 D CB 1.221 42.050 40.800 0.049 0.000 1.076 10 D HN 0.271 nan 8.370 nan 0.000 0.533 11 Q N 2.812 122.662 119.800 0.084 0.000 2.490 11 Q HA 0.359 4.698 4.340 -0.002 0.000 0.226 11 Q C 0.189 176.299 176.000 0.183 0.000 1.132 11 Q CA -0.504 55.367 55.803 0.113 0.000 0.928 11 Q CB 0.713 29.504 28.738 0.089 0.000 1.299 11 Q HN 0.624 nan 8.270 nan 0.000 0.528 12 G N 1.600 110.546 108.800 0.243 0.000 2.651 12 G HA2 0.099 4.058 3.960 -0.002 0.000 0.260 12 G HA3 0.099 4.058 3.960 -0.002 0.000 0.260 12 G C 0.763 175.938 174.900 0.459 0.000 1.216 12 G CA -0.156 45.117 45.100 0.288 0.000 0.913 12 G HN 0.557 nan 8.290 nan 0.000 0.535 13 T N -0.902 113.904 114.554 0.419 0.000 2.951 13 T HA -0.071 4.277 4.350 -0.002 0.000 0.268 13 T C 2.382 177.271 174.700 0.314 0.000 1.073 13 T CA 1.833 64.264 62.100 0.553 0.000 1.134 13 T CB -0.092 69.160 68.868 0.640 0.000 0.884 13 T HN 0.732 nan 8.240 nan 0.000 0.479 14 T N -0.829 113.746 114.554 0.036 0.000 2.955 14 T HA 0.278 4.627 4.350 -0.002 0.000 0.251 14 T C 0.694 175.135 174.700 -0.431 0.000 1.002 14 T CA 0.322 62.179 62.100 -0.405 0.000 0.970 14 T CB 0.234 69.036 68.868 -0.111 0.000 1.091 14 T HN 0.375 nan 8.240 nan 0.000 0.495 15 S N 0.074 115.856 115.700 0.137 0.000 2.607 15 S HA 0.742 5.211 4.470 -0.002 0.000 0.273 15 S C -1.159 173.692 174.600 0.419 0.000 1.148 15 S CA -0.737 57.655 58.200 0.320 0.000 0.833 15 S CB 1.952 65.239 63.200 0.146 0.000 1.130 15 S HN 0.157 nan 8.310 nan 0.000 0.470 16 S N 0.667 116.541 115.700 0.289 0.000 2.437 16 S HA 0.666 5.135 4.470 -0.002 0.000 0.305 16 S C -0.364 174.290 174.600 0.090 0.000 1.109 16 S CA -0.737 57.546 58.200 0.140 0.000 1.099 16 S CB 0.910 64.136 63.200 0.044 0.000 1.004 16 S HN 0.647 nan 8.310 nan 0.000 0.475 17 R N 1.176 121.719 120.500 0.071 0.000 2.832 17 R HA 0.848 5.187 4.340 -0.002 0.000 0.271 17 R C -0.984 175.330 176.300 0.024 0.000 0.996 17 R CA -0.410 55.718 56.100 0.046 0.000 0.977 17 R CB 1.678 32.011 30.300 0.054 0.000 1.168 17 R HN 0.713 nan 8.270 nan 0.000 0.482 18 A N 1.477 124.303 122.820 0.011 0.000 2.427 18 A HA 0.702 5.021 4.320 -0.002 0.000 0.298 18 A C -1.486 176.098 177.584 -0.000 0.000 1.036 18 A CA -0.579 51.458 52.037 -0.000 0.000 0.701 18 A CB 1.504 20.493 19.000 -0.018 0.000 1.250 18 A HN 0.386 nan 8.150 nan 0.000 0.412 19 V N 1.297 121.213 119.914 0.003 0.000 3.049 19 V HA 0.645 4.764 4.120 -0.002 0.000 0.309 19 V C -0.816 175.279 176.094 0.003 0.000 1.148 19 V CA -0.670 61.632 62.300 0.004 0.000 0.990 19 V CB 2.213 34.046 31.823 0.017 0.000 1.039 19 V HN 0.747 nan 8.190 nan 0.000 0.430 20 V N 4.011 123.920 119.914 -0.008 0.000 2.409 20 V HA 0.549 4.667 4.120 -0.002 0.000 0.290 20 V C -0.286 175.826 176.094 0.029 0.000 1.017 20 V CA -0.145 62.139 62.300 -0.026 0.000 0.841 20 V CB 1.447 33.196 31.823 -0.123 0.000 1.003 20 V HN 0.870 nan 8.190 nan 0.000 0.426 21 M N 3.598 123.271 119.600 0.122 0.000 2.811 21 M HA 0.613 5.092 4.480 -0.002 0.000 0.303 21 M C -0.115 176.401 176.300 0.360 0.000 1.227 21 M CA -0.600 54.845 55.300 0.242 0.000 0.874 21 M CB 1.504 34.322 32.600 0.364 0.000 1.681 21 M HN 0.761 nan 8.290 nan 0.000 0.500 22 D N -1.705 118.978 120.400 0.472 0.000 2.577 22 D HA 0.160 4.799 4.640 -0.002 0.000 0.248 22 D C 0.540 177.278 176.300 0.730 0.000 1.181 22 D CA -0.102 54.258 54.000 0.600 0.000 1.083 22 D CB 0.001 41.084 40.800 0.471 0.000 1.198 22 D HN 0.703 nan 8.370 nan 0.000 0.626 23 H N -1.796 117.499 119.070 0.374 0.000 2.547 23 H HA 0.189 4.744 4.556 -0.002 0.000 0.272 23 H C 0.369 175.951 175.328 0.422 0.000 0.971 23 H CA 0.703 56.822 56.048 0.119 0.000 1.245 23 H CB 0.333 29.834 29.762 -0.435 0.000 1.440 23 H HN 0.245 nan 8.280 nan 0.000 0.540 24 D N 0.352 120.956 120.400 0.341 0.000 2.340 24 D HA 0.123 4.762 4.640 -0.002 0.000 0.220 24 D C 0.575 177.018 176.300 0.239 0.000 1.039 24 D CA 0.832 54.975 54.000 0.238 0.000 0.866 24 D CB 0.299 41.206 40.800 0.180 0.000 0.913 24 D HN 0.472 nan 8.370 nan 0.000 0.523 25 A N 1.257 124.314 122.820 0.395 0.000 2.914 25 A HA -0.190 4.128 4.320 -0.002 0.000 0.280 25 A C 0.211 177.950 177.584 0.258 0.000 1.447 25 A CA 0.214 52.488 52.037 0.394 0.000 0.759 25 A CB -2.099 17.041 19.000 0.233 0.000 1.034 25 A HN 0.238 nan 8.150 nan 0.000 0.529 26 N N -0.424 118.416 118.700 0.233 0.000 2.476 26 N HA 0.728 5.467 4.740 -0.002 0.000 0.287 26 N C 0.197 175.791 175.510 0.139 0.000 1.262 26 N CA -0.161 52.983 53.050 0.156 0.000 0.980 26 N CB 0.456 39.019 38.487 0.128 0.000 1.163 26 N HN 0.499 nan 8.380 nan 0.000 0.592 27 I N 2.076 122.700 120.570 0.090 0.000 2.390 27 I HA 0.213 4.382 4.170 -0.002 0.000 0.283 27 I C 0.980 177.115 176.117 0.030 0.000 1.016 27 I CA -0.453 60.882 61.300 0.058 0.000 1.151 27 I CB 1.064 39.091 38.000 0.045 0.000 1.293 27 I HN 0.340 nan 8.210 nan 0.000 0.458 28 I N 1.554 122.126 120.570 0.004 0.000 2.876 28 I HA 0.134 4.303 4.170 -0.002 0.000 0.264 28 I C 0.877 176.963 176.117 -0.053 0.000 1.204 28 I CA 0.695 61.972 61.300 -0.038 0.000 1.485 28 I CB -0.575 37.353 38.000 -0.121 0.000 1.103 28 I HN 0.502 nan 8.210 nan 0.000 0.446 29 S N -0.375 115.298 115.700 -0.044 0.000 2.597 29 S HA 0.641 5.110 4.470 -0.002 0.000 0.274 29 S C -1.334 173.250 174.600 -0.026 0.000 1.132 29 S CA -0.478 57.697 58.200 -0.042 0.000 0.835 29 S CB 1.885 65.045 63.200 -0.067 0.000 1.092 29 S HN -0.089 nan 8.310 nan 0.000 0.457 30 V N 2.387 122.289 119.914 -0.020 0.000 2.808 30 V HA 0.706 4.825 4.120 -0.002 0.000 0.308 30 V C -0.575 175.513 176.094 -0.011 0.000 1.099 30 V CA -0.753 61.541 62.300 -0.010 0.000 0.920 30 V CB 1.983 33.806 31.823 -0.000 0.000 1.014 30 V HN 0.828 nan 8.190 nan 0.000 0.425 31 S N 3.367 119.062 115.700 -0.008 0.000 2.532 31 S HA 0.817 5.286 4.470 -0.002 0.000 0.301 31 S C -0.864 173.740 174.600 0.006 0.000 1.083 31 S CA -0.798 57.397 58.200 -0.008 0.000 1.025 31 S CB 1.999 65.188 63.200 -0.019 0.000 1.056 31 S HN 0.755 nan 8.310 nan 0.000 0.494 32 Q N 0.646 120.452 119.800 0.010 0.000 2.386 32 Q HA 0.512 4.851 4.340 -0.002 0.000 0.274 32 Q C -1.600 174.420 176.000 0.034 0.000 1.011 32 Q CA -0.554 55.267 55.803 0.030 0.000 0.867 32 Q CB 2.341 31.099 28.738 0.034 0.000 1.409 32 Q HN 0.626 nan 8.270 nan 0.000 0.395 33 R N 0.966 121.503 120.500 0.062 0.000 2.566 33 R HA 0.329 4.668 4.340 -0.002 0.000 0.271 33 R C -1.199 175.183 176.300 0.137 0.000 1.071 33 R CA -0.641 55.503 56.100 0.073 0.000 0.915 33 R CB 2.217 32.545 30.300 0.048 0.000 1.228 33 R HN 0.491 nan 8.270 nan 0.000 0.449 34 E N 2.294 122.548 120.200 0.091 0.000 2.254 34 E HA 0.483 4.831 4.350 -0.002 0.000 0.261 34 E C -0.819 175.860 176.600 0.132 0.000 1.051 34 E CA -0.680 55.753 56.400 0.055 0.000 0.902 34 E CB 1.179 30.849 29.700 -0.050 0.000 1.168 34 E HN 0.330 nan 8.360 nan 0.000 0.423 35 F N -1.923 117.989 119.950 -0.064 0.000 2.613 35 F HA 0.402 4.928 4.527 -0.002 0.000 0.310 35 F C -0.295 175.426 175.800 -0.131 0.000 1.085 35 F CA -1.420 56.520 58.000 -0.101 0.000 0.945 35 F CB 0.793 39.719 39.000 -0.123 0.000 1.298 35 F HN 0.295 nan 8.300 nan 0.000 0.455 36 E N 1.957 122.146 120.200 -0.019 0.000 2.414 36 E HA 0.093 4.442 4.350 -0.002 0.000 0.263 36 E C -0.995 175.511 176.600 -0.156 0.000 1.000 36 E CA -0.183 56.158 56.400 -0.097 0.000 0.914 36 E CB 0.626 30.300 29.700 -0.043 0.000 0.948 36 E HN 0.628 nan 8.360 nan 0.000 0.444 37 Q N 4.252 123.912 119.800 -0.233 0.000 2.316 37 Q HA 0.425 4.764 4.340 -0.002 0.000 0.264 37 Q C -0.391 175.276 176.000 -0.554 0.000 0.987 37 Q CA -0.581 55.049 55.803 -0.288 0.000 0.852 37 Q CB 1.784 30.388 28.738 -0.223 0.000 1.287 37 Q HN 0.545 nan 8.270 nan 0.000 0.448 38 I N 2.345 122.621 120.570 -0.490 0.000 2.433 38 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 38 I C -1.132 174.653 176.117 -0.553 0.000 1.001 38 I CA -1.071 59.926 61.300 -0.505 0.000 1.119 38 I CB 1.127 39.026 38.000 -0.168 0.000 1.289 38 I HN 0.481 nan 8.210 nan 0.000 0.438 39 Y N 6.303 126.643 120.300 0.066 0.000 2.842 39 Y HA 0.323 4.872 4.550 -0.002 0.000 0.334 39 Y C -1.675 174.259 175.900 0.056 0.000 1.019 39 Y CA -2.619 55.524 58.100 0.072 0.000 1.258 39 Y CB 0.041 38.536 38.460 0.059 0.000 1.106 39 Y HN 0.438 nan 8.280 nan 0.000 0.545 40 P HA -0.101 nan 4.420 nan 0.000 0.223 40 P C -0.239 177.061 177.300 0.001 0.000 1.151 40 P CA 1.051 64.219 63.100 0.113 0.000 0.787 40 P CB 0.773 32.596 31.700 0.205 0.000 0.788 41 K N -1.164 119.212 120.400 -0.041 0.000 2.600 41 K HA 0.268 4.587 4.320 -0.002 0.000 0.262 41 K C -3.384 173.100 176.600 -0.192 0.000 0.935 41 K CA -1.750 54.385 56.287 -0.254 0.000 0.866 41 K CB 1.576 33.691 32.500 -0.642 0.000 1.354 41 K HN -0.338 nan 8.250 nan 0.000 0.419 42 P HA 0.022 nan 4.420 nan 0.000 0.258 42 P C 0.632 177.909 177.300 -0.037 0.000 1.187 42 P CA 1.654 64.715 63.100 -0.064 0.000 0.767 42 P CB 0.415 32.082 31.700 -0.055 0.000 0.770 43 G N 1.568 110.410 108.800 0.071 0.000 2.278 43 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.210 43 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.210 43 G C -0.705 174.439 174.900 0.406 0.000 1.000 43 G CA -0.694 44.529 45.100 0.205 0.000 0.635 43 G HN 0.335 nan 8.290 nan 0.000 0.495 44 W N 0.852 122.134 121.300 -0.029 0.000 2.438 44 W HA 0.736 5.395 4.660 -0.002 0.000 0.324 44 W C 0.044 176.588 176.519 0.041 0.000 1.119 44 W CA -1.272 56.047 57.345 -0.042 0.000 1.221 44 W CB 1.539 30.976 29.460 -0.039 0.000 1.253 44 W HN 0.289 nan 8.180 nan 0.000 0.555 45 V N 2.001 121.999 119.914 0.140 0.000 2.623 45 V HA 0.486 4.605 4.120 -0.002 0.000 0.304 45 V C -0.467 175.584 176.094 -0.072 0.000 1.054 45 V CA -1.247 61.093 62.300 0.067 0.000 0.882 45 V CB 1.664 33.467 31.823 -0.033 0.000 1.002 45 V HN 0.515 nan 8.190 nan 0.000 0.424 46 E N 1.699 121.884 120.200 -0.025 0.000 2.392 46 E HA 0.727 5.076 4.350 -0.002 0.000 0.269 46 E C -1.688 175.013 176.600 0.169 0.000 0.924 46 E CA -0.981 55.406 56.400 -0.021 0.000 0.784 46 E CB 2.427 32.113 29.700 -0.023 0.000 1.292 46 E HN 0.764 nan 8.360 nan 0.000 0.447 47 H N 0.231 119.286 119.070 -0.025 0.000 2.771 47 H HA 0.213 4.768 4.556 -0.002 0.000 0.361 47 H C -1.338 173.980 175.328 -0.015 0.000 1.108 47 H CA -0.937 55.143 56.048 0.053 0.000 1.201 47 H CB 1.524 31.364 29.762 0.131 0.000 1.681 47 H HN 0.340 nan 8.280 nan 0.000 0.534 48 D N 3.423 123.883 120.400 0.099 0.000 2.343 48 D HA 0.091 4.730 4.640 -0.002 0.000 0.255 48 D C -1.601 174.706 176.300 0.012 0.000 1.187 48 D CA -1.893 52.120 54.000 0.021 0.000 0.875 48 D CB 1.499 42.314 40.800 0.025 0.000 1.136 48 D HN 0.223 nan 8.370 nan 0.000 0.469 49 P HA -0.097 nan 4.420 nan 0.000 0.219 49 P C 1.452 178.926 177.300 0.291 0.000 1.150 49 P CA 0.712 63.788 63.100 -0.039 0.000 0.814 49 P CB 0.240 31.637 31.700 -0.505 0.000 0.787 50 M N -0.339 119.380 119.600 0.199 0.000 2.132 50 M HA -0.116 4.362 4.480 -0.002 0.000 0.263 50 M C 2.067 178.481 176.300 0.189 0.000 1.065 50 M CA 1.538 56.987 55.300 0.248 0.000 1.122 50 M CB -1.534 31.162 32.600 0.160 0.000 1.365 50 M HN 0.005 nan 8.290 nan 0.000 0.411 51 E N -0.207 120.048 120.200 0.092 0.000 2.107 51 E HA -0.144 4.204 4.350 -0.002 0.000 0.191 51 E C 2.011 178.578 176.600 -0.055 0.000 0.982 51 E CA 0.736 57.155 56.400 0.032 0.000 0.809 51 E CB 0.049 29.773 29.700 0.040 0.000 0.756 51 E HN 0.367 nan 8.360 nan 0.000 0.459 52 I N 1.143 121.650 120.570 -0.105 0.000 2.151 52 I HA -0.302 3.866 4.170 -0.002 0.000 0.243 52 I C 2.300 178.418 176.117 0.002 0.000 1.080 52 I CA 1.599 62.737 61.300 -0.270 0.000 1.339 52 I CB -0.939 37.019 38.000 -0.071 0.000 1.039 52 I HN 0.517 nan 8.210 nan 0.000 0.409 53 W N 1.927 123.204 121.300 -0.038 0.000 2.338 53 W HA -0.291 4.368 4.660 -0.002 0.000 0.325 53 W C 2.704 179.160 176.519 -0.105 0.000 1.206 53 W CA 1.607 58.895 57.345 -0.094 0.000 1.257 53 W CB -0.323 29.067 29.460 -0.116 0.000 1.184 53 W HN 0.145 nan 8.180 nan 0.000 0.456 54 A N 1.454 124.096 122.820 -0.297 0.000 1.893 54 A HA -0.447 3.872 4.320 -0.002 0.000 0.222 54 A C 1.929 179.297 177.584 -0.359 0.000 1.309 54 A CA 4.248 56.016 52.037 -0.448 0.000 0.681 54 A CB -1.894 16.988 19.000 -0.197 0.000 0.842 54 A HN 0.612 nan 8.150 nan 0.000 0.468 55 T N -2.478 111.960 114.554 -0.194 0.000 2.685 55 T HA -0.328 4.020 4.350 -0.002 0.000 0.268 55 T C 1.895 176.502 174.700 -0.155 0.000 1.034 55 T CA 2.102 64.124 62.100 -0.130 0.000 1.149 55 T CB -0.487 68.349 68.868 -0.054 0.000 0.860 55 T HN 0.537 nan 8.240 nan 0.000 0.449 56 Q N 1.625 121.320 119.800 -0.176 0.000 2.079 56 Q HA -0.037 4.302 4.340 -0.002 0.000 0.200 56 Q C 2.434 178.280 176.000 -0.257 0.000 0.974 56 Q CA 1.965 57.687 55.803 -0.134 0.000 0.840 56 Q CB -0.569 28.159 28.738 -0.016 0.000 0.898 56 Q HN 0.700 nan 8.270 nan 0.000 0.430 57 S N 0.275 115.638 115.700 -0.561 0.000 2.343 57 S HA -0.190 4.279 4.470 -0.002 0.000 0.219 57 S C 2.072 176.453 174.600 -0.364 0.000 1.033 57 S CA 1.396 59.202 58.200 -0.656 0.000 1.014 57 S CB -0.897 61.604 63.200 -1.166 0.000 0.915 57 S HN 0.611 nan 8.310 nan 0.000 0.435 58 S N 2.487 117.988 115.700 -0.332 0.000 2.402 58 S HA -0.197 4.271 4.470 -0.002 0.000 0.233 58 S C 2.132 176.651 174.600 -0.136 0.000 1.030 58 S CA 1.704 59.783 58.200 -0.202 0.000 1.003 58 S CB -1.607 61.495 63.200 -0.164 0.000 0.813 58 S HN 0.802 nan 8.310 nan 0.000 0.477 59 T N 1.259 115.739 114.554 -0.123 0.000 2.777 59 T HA -0.009 4.340 4.350 -0.002 0.000 0.266 59 T C 1.684 176.341 174.700 -0.072 0.000 1.040 59 T CA 0.986 63.041 62.100 -0.075 0.000 1.141 59 T CB -0.770 68.072 68.868 -0.044 0.000 0.868 59 T HN 0.226 nan 8.240 nan 0.000 0.444 60 L N 2.082 123.251 121.223 -0.090 0.000 1.951 60 L HA -0.085 4.253 4.340 -0.002 0.000 0.222 60 L C 2.623 179.452 176.870 -0.069 0.000 1.078 60 L CA 1.673 56.469 54.840 -0.073 0.000 0.778 60 L CB -1.325 40.680 42.059 -0.091 0.000 0.893 60 L HN 0.227 nan 8.230 nan 0.000 0.436 61 V N 0.009 119.869 119.914 -0.089 0.000 2.469 61 V HA -0.284 3.835 4.120 -0.002 0.000 0.251 61 V C 2.654 178.711 176.094 -0.061 0.000 1.064 61 V CA 2.035 64.289 62.300 -0.075 0.000 1.066 61 V CB -0.786 30.980 31.823 -0.096 0.000 0.667 61 V HN 0.647 nan 8.190 nan 0.000 0.461 62 E N -0.507 119.655 120.200 -0.064 0.000 2.299 62 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 62 E C 2.207 178.781 176.600 -0.044 0.000 0.998 62 E CA 0.736 57.106 56.400 -0.051 0.000 0.851 62 E CB 0.307 29.977 29.700 -0.049 0.000 0.795 62 E HN 0.405 nan 8.360 nan 0.000 0.492 63 V N 0.755 120.641 119.914 -0.046 0.000 2.358 63 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 63 V C 2.160 178.223 176.094 -0.052 0.000 1.047 63 V CA 1.311 63.584 62.300 -0.045 0.000 1.035 63 V CB -0.123 31.674 31.823 -0.043 0.000 0.658 63 V HN 0.276 nan 8.190 nan 0.000 0.452 64 L N -0.184 121.009 121.223 -0.049 0.000 2.044 64 L HA -0.012 4.327 4.340 -0.002 0.000 0.205 64 L C 2.745 179.593 176.870 -0.037 0.000 1.075 64 L CA 1.456 56.268 54.840 -0.048 0.000 0.747 64 L CB -0.965 41.076 42.059 -0.030 0.000 0.903 64 L HN 0.369 nan 8.230 nan 0.000 0.435 65 A N 1.667 124.469 122.820 -0.031 0.000 1.873 65 A HA -0.376 3.943 4.320 -0.002 0.000 0.219 65 A C 2.277 179.848 177.584 -0.023 0.000 1.269 65 A CA 3.007 55.029 52.037 -0.025 0.000 0.671 65 A CB -0.891 18.092 19.000 -0.028 0.000 0.842 65 A HN 0.547 nan 8.150 nan 0.000 0.460 66 K N -0.373 120.011 120.400 -0.027 0.000 2.063 66 K HA 0.033 4.352 4.320 -0.002 0.000 0.208 66 K C 1.769 178.352 176.600 -0.028 0.000 1.048 66 K CA 1.893 58.165 56.287 -0.025 0.000 0.928 66 K CB -0.518 31.967 32.500 -0.026 0.000 0.713 66 K HN 0.369 nan 8.250 nan 0.000 0.442 67 A N 1.076 123.871 122.820 -0.042 0.000 2.206 67 A HA -0.022 4.297 4.320 -0.002 0.000 0.211 67 A C 0.101 177.658 177.584 -0.044 0.000 1.158 67 A CA 0.665 52.668 52.037 -0.057 0.000 0.761 67 A CB -0.498 18.442 19.000 -0.100 0.000 0.801 67 A HN 0.588 nan 8.150 nan 0.000 0.473 68 D N -0.544 119.841 120.400 -0.024 0.000 2.956 68 D HA -0.140 4.499 4.640 -0.002 0.000 0.240 68 D C -0.555 175.757 176.300 0.021 0.000 1.141 68 D CA 0.802 54.801 54.000 -0.000 0.000 0.820 68 D CB -1.428 39.378 40.800 0.010 0.000 0.988 68 D HN 0.476 nan 8.370 nan 0.000 0.417 69 I N 0.298 120.877 120.570 0.016 0.000 2.689 69 I HA 0.363 4.531 4.170 -0.002 0.000 0.299 69 I C 0.510 176.662 176.117 0.058 0.000 1.059 69 I CA -0.959 60.380 61.300 0.064 0.000 1.055 69 I CB 2.146 40.148 38.000 0.003 0.000 1.243 69 I HN 0.202 nan 8.210 nan 0.000 0.425 70 S N 1.668 117.419 115.700 0.085 0.000 2.537 70 S HA 0.292 4.761 4.470 -0.002 0.000 0.301 70 S C 0.910 175.543 174.600 0.055 0.000 1.092 70 S CA -0.360 57.872 58.200 0.053 0.000 1.048 70 S CB 1.810 65.035 63.200 0.042 0.000 1.053 70 S HN 0.734 nan 8.310 nan 0.000 0.501 71 S N 1.797 117.515 115.700 0.031 0.000 2.422 71 S HA -0.322 4.147 4.470 -0.002 0.000 0.241 71 S C 1.357 175.972 174.600 0.026 0.000 1.076 71 S CA 1.995 60.209 58.200 0.023 0.000 1.066 71 S CB -1.133 62.073 63.200 0.009 0.000 0.890 71 S HN 0.925 nan 8.310 nan 0.000 0.465 72 D N 1.580 121.994 120.400 0.024 0.000 2.144 72 D HA -0.182 4.456 4.640 -0.002 0.000 0.199 72 D C 1.653 177.961 176.300 0.013 0.000 0.984 72 D CA 1.176 55.184 54.000 0.014 0.000 0.834 72 D CB -0.518 40.285 40.800 0.005 0.000 0.955 72 D HN 0.515 nan 8.370 nan 0.000 0.465 73 Q N -0.261 119.564 119.800 0.042 0.000 2.403 73 Q HA 0.099 4.438 4.340 -0.002 0.000 0.203 73 Q C -0.040 175.988 176.000 0.045 0.000 0.932 73 Q CA -0.044 55.767 55.803 0.013 0.000 0.945 73 Q CB 0.446 29.199 28.738 0.024 0.000 1.045 73 Q HN 0.208 nan 8.270 nan 0.000 0.511 74 I N 1.215 121.823 120.570 0.063 0.000 2.293 74 I HA 0.074 4.243 4.170 -0.002 0.000 0.299 74 I C 1.181 177.281 176.117 -0.029 0.000 1.153 74 I CA -0.432 60.889 61.300 0.035 0.000 1.302 74 I CB -0.600 37.417 38.000 0.027 0.000 1.460 74 I HN 0.082 nan 8.210 nan 0.000 0.552 75 A N 4.916 127.685 122.820 -0.085 0.000 1.927 75 A HA 0.137 4.455 4.320 -0.002 0.000 0.220 75 A C 1.209 178.730 177.584 -0.104 0.000 1.185 75 A CA 1.979 53.951 52.037 -0.107 0.000 0.639 75 A CB -0.033 18.833 19.000 -0.224 0.000 0.820 75 A HN 0.833 nan 8.150 nan 0.000 0.451 76 A N -2.909 119.829 122.820 -0.137 0.000 2.438 76 A HA 0.644 4.963 4.320 -0.002 0.000 0.301 76 A C -1.390 176.165 177.584 -0.049 0.000 1.101 76 A CA -0.386 51.609 52.037 -0.071 0.000 0.621 76 A CB 0.197 19.163 19.000 -0.057 0.000 1.350 76 A HN 0.388 nan 8.150 nan 0.000 0.496 77 I N 0.507 121.076 120.570 -0.002 0.000 2.499 77 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 77 I C 0.525 176.675 176.117 0.056 0.000 1.048 77 I CA -0.483 60.831 61.300 0.023 0.000 1.062 77 I CB 2.193 40.212 38.000 0.032 0.000 1.238 77 I HN 0.912 nan 8.210 nan 0.000 0.426 78 G N 6.290 115.127 108.800 0.062 0.000 2.461 78 G HA2 0.844 4.802 3.960 -0.002 0.000 0.329 78 G HA3 0.844 4.802 3.960 -0.002 0.000 0.329 78 G C -1.034 173.900 174.900 0.058 0.000 1.170 78 G CA -0.463 44.683 45.100 0.077 0.000 0.935 78 G HN 0.478 nan 8.290 nan 0.000 0.492 79 I N 0.594 121.191 120.570 0.047 0.000 2.571 79 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 79 I C -0.364 175.756 176.117 0.006 0.000 1.115 79 I CA -0.567 60.749 61.300 0.026 0.000 1.045 79 I CB 2.725 40.735 38.000 0.016 0.000 1.238 79 I HN 0.635 nan 8.210 nan 0.000 0.424 80 T N 2.350 116.909 114.554 0.008 0.000 2.916 80 T HA 0.736 5.084 4.350 -0.002 0.000 0.292 80 T C -0.750 173.954 174.700 0.007 0.000 1.055 80 T CA -0.978 61.117 62.100 -0.007 0.000 1.009 80 T CB 2.148 71.007 68.868 -0.013 0.000 1.118 80 T HN 0.753 nan 8.240 nan 0.000 0.497 81 N N -0.265 118.431 118.700 -0.007 0.000 2.934 81 N HA 0.416 5.155 4.740 -0.002 0.000 0.253 81 N C -1.502 174.001 175.510 -0.010 0.000 1.466 81 N CA -1.420 51.643 53.050 0.022 0.000 0.858 81 N CB 1.059 39.565 38.487 0.031 0.000 1.459 81 N HN 0.726 nan 8.380 nan 0.000 0.532 82 Q N -0.182 119.643 119.800 0.041 0.000 2.313 82 Q HA 0.233 4.572 4.340 -0.002 0.000 0.266 82 Q C 0.440 176.402 176.000 -0.062 0.000 0.989 82 Q CA -0.593 55.196 55.803 -0.025 0.000 0.890 82 Q CB 1.160 30.009 28.738 0.185 0.000 1.200 82 Q HN 0.622 nan 8.270 nan 0.000 0.396 83 R N 1.066 121.433 120.500 -0.221 0.000 2.299 83 R HA 0.006 4.344 4.340 -0.002 0.000 0.197 83 R C -0.074 176.178 176.300 -0.081 0.000 0.971 83 R CA 0.631 56.634 56.100 -0.161 0.000 1.030 83 R CB 0.220 30.413 30.300 -0.177 0.000 0.932 83 R HN 0.571 nan 8.270 nan 0.000 0.477 84 E N 0.587 120.791 120.200 0.007 0.000 2.453 84 E HA 0.106 4.455 4.350 -0.002 0.000 0.211 84 E C -0.370 176.350 176.600 0.199 0.000 0.897 84 E CA 0.297 56.771 56.400 0.122 0.000 1.063 84 E CB 0.855 30.616 29.700 0.102 0.000 1.080 84 E HN 0.118 nan 8.360 nan 0.000 0.512 85 T N 1.638 116.349 114.554 0.261 0.000 2.905 85 T HA 0.100 4.449 4.350 -0.002 0.000 0.299 85 T C 0.063 174.815 174.700 0.086 0.000 1.024 85 T CA 0.560 62.753 62.100 0.154 0.000 1.151 85 T CB 0.539 69.509 68.868 0.170 0.000 0.987 85 T HN -0.068 nan 8.240 nan 0.000 0.535 86 T N 4.763 119.353 114.554 0.061 0.000 2.807 86 T HA 0.620 4.969 4.350 -0.002 0.000 0.279 86 T C 0.005 174.707 174.700 0.003 0.000 0.993 86 T CA -0.751 61.407 62.100 0.098 0.000 0.970 86 T CB 0.720 69.717 68.868 0.215 0.000 0.950 86 T HN 0.404 nan 8.240 nan 0.000 0.441 87 I N 1.973 122.507 120.570 -0.060 0.000 2.785 87 I HA 0.743 4.912 4.170 -0.002 0.000 0.302 87 I C -0.878 175.298 176.117 0.100 0.000 1.069 87 I CA -1.269 59.957 61.300 -0.124 0.000 1.045 87 I CB 2.059 39.781 38.000 -0.463 0.000 1.236 87 I HN 0.302 nan 8.210 nan 0.000 0.429 88 V N 4.316 124.332 119.914 0.170 0.000 2.697 88 V HA 0.452 4.571 4.120 -0.002 0.000 0.300 88 V C -1.346 174.907 176.094 0.265 0.000 1.115 88 V CA -0.441 61.973 62.300 0.191 0.000 0.912 88 V CB 1.779 33.675 31.823 0.121 0.000 1.024 88 V HN 0.993 nan 8.190 nan 0.000 0.431 89 W N 2.287 123.463 121.300 -0.206 0.000 3.075 89 W HA 0.768 5.427 4.660 -0.002 0.000 0.334 89 W C -0.736 175.699 176.519 -0.140 0.000 1.243 89 W CA -0.981 56.260 57.345 -0.174 0.000 1.170 89 W CB 0.900 30.220 29.460 -0.233 0.000 1.452 89 W HN 0.498 nan 8.180 nan 0.000 0.572 90 E N 2.359 122.630 120.200 0.118 0.000 2.366 90 E HA -0.030 4.319 4.350 -0.002 0.000 0.266 90 E C 1.002 177.626 176.600 0.040 0.000 1.015 90 E CA -0.302 56.111 56.400 0.021 0.000 0.906 90 E CB 1.660 31.415 29.700 0.092 0.000 0.979 90 E HN 0.528 nan 8.360 nan 0.000 0.443 91 K N 3.316 123.655 120.400 -0.102 0.000 2.063 91 K HA -0.281 4.038 4.320 -0.002 0.000 0.208 91 K C 1.591 178.365 176.600 0.291 0.000 1.048 91 K CA 1.750 58.045 56.287 0.014 0.000 0.928 91 K CB 0.133 32.603 32.500 -0.050 0.000 0.713 91 K HN 0.423 nan 8.250 nan 0.000 0.442 92 E N -0.125 120.182 120.200 0.178 0.000 2.005 92 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 92 E C 1.872 178.604 176.600 0.221 0.000 1.010 92 E CA 2.598 59.101 56.400 0.171 0.000 0.825 92 E CB -0.228 29.533 29.700 0.101 0.000 0.769 92 E HN 0.523 nan 8.360 nan 0.000 0.456 93 T N -3.265 111.417 114.554 0.214 0.000 3.023 93 T HA 0.099 4.448 4.350 -0.002 0.000 0.266 93 T C 1.525 176.409 174.700 0.307 0.000 1.093 93 T CA 0.765 62.992 62.100 0.211 0.000 1.129 93 T CB -0.220 68.744 68.868 0.159 0.000 0.899 93 T HN 0.424 nan 8.240 nan 0.000 0.491 94 G N 1.930 111.015 108.800 0.475 0.000 2.176 94 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.252 94 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.252 94 G C -0.162 174.896 174.900 0.263 0.000 1.024 94 G CA 0.366 45.796 45.100 0.551 0.000 0.755 94 G HN 1.046 nan 8.290 nan 0.000 0.507 95 K N -0.241 120.332 120.400 0.289 0.000 2.274 95 K HA 0.750 5.069 4.320 -0.002 0.000 0.262 95 K C -2.856 173.865 176.600 0.203 0.000 0.961 95 K CA -2.582 53.819 56.287 0.191 0.000 0.833 95 K CB 2.445 35.035 32.500 0.151 0.000 1.102 95 K HN -0.031 nan 8.250 nan 0.000 0.436 96 P HA -0.005 nan 4.420 nan 0.000 0.267 96 P C 0.469 177.826 177.300 0.095 0.000 1.205 96 P CA -0.210 62.911 63.100 0.035 0.000 0.765 96 P CB 0.365 31.989 31.700 -0.127 0.000 0.828 97 I N 0.175 120.827 120.570 0.136 0.000 2.928 97 I HA 0.137 4.306 4.170 -0.002 0.000 0.266 97 I C 0.093 176.350 176.117 0.235 0.000 1.234 97 I CA 0.906 62.297 61.300 0.152 0.000 1.483 97 I CB -0.261 37.815 38.000 0.126 0.000 1.097 97 I HN 0.154 nan 8.210 nan 0.000 0.455 98 Y N 0.737 121.061 120.300 0.041 0.000 2.641 98 Y HA 0.381 4.930 4.550 -0.002 0.000 0.333 98 Y C -0.452 175.442 175.900 -0.009 0.000 1.174 98 Y CA -1.244 56.886 58.100 0.049 0.000 1.057 98 Y CB 0.838 39.361 38.460 0.105 0.000 1.322 98 Y HN -0.110 nan 8.280 nan 0.000 0.457 99 N N 1.353 119.729 118.700 -0.539 0.000 2.231 99 N HA 0.322 5.061 4.740 -0.002 0.000 0.223 99 N C -0.691 174.759 175.510 -0.099 0.000 1.329 99 N CA 0.872 53.738 53.050 -0.307 0.000 0.889 99 N CB 0.429 38.688 38.487 -0.380 0.000 1.125 99 N HN 0.721 nan 8.380 nan 0.000 0.447 100 A N 0.886 123.640 122.820 -0.110 0.000 2.366 100 A HA 0.412 4.731 4.320 -0.002 0.000 0.272 100 A C 0.252 177.792 177.584 -0.073 0.000 1.135 100 A CA -0.399 51.586 52.037 -0.086 0.000 0.804 100 A CB -0.189 18.741 19.000 -0.118 0.000 1.064 100 A HN 0.582 nan 8.150 nan 0.000 0.499 101 I N 3.854 124.381 120.570 -0.072 0.000 2.291 101 I HA 0.131 4.299 4.170 -0.002 0.000 0.292 101 I C 0.078 176.090 176.117 -0.175 0.000 1.064 101 I CA -0.455 60.754 61.300 -0.151 0.000 1.269 101 I CB 0.848 38.727 38.000 -0.200 0.000 1.418 101 I HN 0.372 nan 8.210 nan 0.000 0.485 102 V N 6.480 126.214 119.914 -0.300 0.000 3.209 102 V HA -0.155 3.964 4.120 -0.002 0.000 0.305 102 V C 1.357 177.275 176.094 -0.294 0.000 1.127 102 V CA 0.072 62.142 62.300 -0.384 0.000 1.235 102 V CB 0.235 31.655 31.823 -0.672 0.000 0.987 102 V HN 0.928 nan 8.190 nan 0.000 0.499 103 W N 1.188 122.449 121.300 -0.065 0.000 2.468 103 W HA -0.098 4.561 4.660 -0.002 0.000 0.262 103 W C 1.421 177.904 176.519 -0.060 0.000 1.241 103 W CA 0.610 57.972 57.345 0.029 0.000 1.232 103 W CB -0.831 28.738 29.460 0.181 0.000 1.124 103 W HN 0.671 nan 8.180 nan 0.000 0.597 104 Q N 0.932 120.153 119.800 -0.965 0.000 2.049 104 Q HA -0.096 4.243 4.340 -0.002 0.000 0.198 104 Q C 1.348 177.034 176.000 -0.523 0.000 0.971 104 Q CA 1.184 56.436 55.803 -0.919 0.000 0.833 104 Q CB -0.314 27.854 28.738 -0.950 0.000 0.896 104 Q HN 0.147 nan 8.270 nan 0.000 0.434 105 C N 2.615 121.667 119.300 -0.413 0.000 2.419 105 C HA -0.062 4.396 4.460 -0.002 0.000 0.398 105 C C 1.301 176.085 174.990 -0.343 0.000 1.498 105 C CA -0.142 58.680 59.018 -0.326 0.000 1.494 105 C CB -0.335 27.180 27.740 -0.374 0.000 2.485 105 C HN 0.352 nan 8.230 nan 0.000 0.608 106 R N 4.996 125.340 120.500 -0.258 0.000 2.334 106 R HA 0.011 4.350 4.340 -0.002 0.000 0.220 106 R C 2.273 178.401 176.300 -0.287 0.000 0.917 106 R CA 0.064 56.038 56.100 -0.209 0.000 1.073 106 R CB -0.465 29.796 30.300 -0.065 0.000 1.056 106 R HN 0.858 nan 8.270 nan 0.000 0.506 107 R N 0.936 121.015 120.500 -0.702 0.000 2.170 107 R HA -0.097 4.242 4.340 -0.002 0.000 0.242 107 R C 0.651 176.751 176.300 -0.333 0.000 1.145 107 R CA 1.911 57.532 56.100 -0.799 0.000 0.984 107 R CB -0.854 28.296 30.300 -1.917 0.000 0.869 107 R HN 0.039 nan 8.270 nan 0.000 0.455 108 T N -2.662 111.729 114.554 -0.272 0.000 3.278 108 T HA 0.488 4.837 4.350 -0.002 0.000 0.251 108 T C 1.668 176.385 174.700 0.028 0.000 1.039 108 T CA 0.192 62.268 62.100 -0.039 0.000 0.935 108 T CB 0.694 69.543 68.868 -0.030 0.000 1.034 108 T HN 0.305 nan 8.240 nan 0.000 0.575 109 A N 2.188 125.004 122.820 -0.006 0.000 1.883 109 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 109 A C 2.402 180.042 177.584 0.094 0.000 1.186 109 A CA 1.596 53.617 52.037 -0.025 0.000 0.624 109 A CB -0.675 18.230 19.000 -0.158 0.000 0.822 109 A HN 0.536 nan 8.150 nan 0.000 0.444 110 E N 0.026 120.328 120.200 0.169 0.000 2.049 110 E HA -0.228 4.120 4.350 -0.002 0.000 0.198 110 E C 1.887 178.699 176.600 0.354 0.000 1.007 110 E CA 1.958 58.514 56.400 0.261 0.000 0.809 110 E CB -0.327 29.541 29.700 0.280 0.000 0.749 110 E HN 0.494 nan 8.360 nan 0.000 0.450 111 I N 1.142 121.861 120.570 0.248 0.000 2.194 111 I HA -0.337 3.831 4.170 -0.002 0.000 0.246 111 I C 2.844 179.092 176.117 0.219 0.000 1.093 111 I CA 1.010 62.413 61.300 0.170 0.000 1.355 111 I CB -1.141 36.913 38.000 0.090 0.000 1.046 111 I HN 0.202 nan 8.210 nan 0.000 0.413 112 C N 0.214 119.615 119.300 0.169 0.000 2.413 112 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 112 C C 2.710 177.801 174.990 0.168 0.000 1.265 112 C CA 0.516 59.622 59.018 0.146 0.000 1.752 112 C CB -1.027 26.776 27.740 0.105 0.000 1.998 112 C HN 0.494 nan 8.230 nan 0.000 0.489 113 E N 0.515 120.830 120.200 0.191 0.000 2.058 113 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 113 E C 1.877 178.536 176.600 0.099 0.000 0.997 113 E CA 1.289 57.770 56.400 0.136 0.000 0.801 113 E CB -0.706 29.058 29.700 0.107 0.000 0.746 113 E HN 0.736 nan 8.360 nan 0.000 0.450 114 H N 0.607 119.724 119.070 0.078 0.000 2.289 114 H HA -0.132 4.422 4.556 -0.002 0.000 0.296 114 H C 2.433 177.791 175.328 0.050 0.000 1.091 114 H CA 1.602 57.685 56.048 0.059 0.000 1.274 114 H CB -0.278 29.513 29.762 0.048 0.000 1.364 114 H HN 0.140 nan 8.280 nan 0.000 0.490 115 L N 0.703 122.042 121.223 0.194 0.000 2.046 115 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 115 L C 2.603 179.531 176.870 0.096 0.000 1.077 115 L CA 1.047 55.957 54.840 0.116 0.000 0.747 115 L CB -0.536 41.582 42.059 0.098 0.000 0.896 115 L HN 0.135 nan 8.230 nan 0.000 0.432 116 K N 0.579 121.040 120.400 0.103 0.000 2.034 116 K HA -0.267 4.051 4.320 -0.002 0.000 0.214 116 K C 2.273 178.917 176.600 0.073 0.000 1.051 116 K CA 1.951 58.292 56.287 0.090 0.000 0.931 116 K CB -0.348 32.212 32.500 0.100 0.000 0.715 116 K HN 0.246 nan 8.250 nan 0.000 0.446 117 R N 1.218 121.755 120.500 0.062 0.000 2.073 117 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 117 R C 1.656 177.982 176.300 0.043 0.000 1.134 117 R CA 1.978 58.103 56.100 0.041 0.000 0.952 117 R CB -0.151 30.154 30.300 0.008 0.000 0.850 117 R HN 0.093 nan 8.270 nan 0.000 0.433 118 D N -0.579 119.852 120.400 0.053 0.000 2.311 118 D HA -0.029 4.610 4.640 -0.002 0.000 0.212 118 D C 0.566 176.890 176.300 0.040 0.000 0.972 118 D CA 1.563 55.590 54.000 0.044 0.000 0.887 118 D CB -0.110 40.715 40.800 0.041 0.000 0.915 118 D HN 0.585 nan 8.370 nan 0.000 0.497 119 G N 0.311 109.142 108.800 0.050 0.000 2.452 119 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.275 119 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.275 119 G C 0.591 175.533 174.900 0.069 0.000 1.131 119 G CA 0.050 45.183 45.100 0.056 0.000 1.031 119 G HN 0.365 nan 8.290 nan 0.000 0.511 120 L N -0.303 120.965 121.223 0.076 0.000 2.585 120 L HA 0.258 4.597 4.340 -0.002 0.000 0.226 120 L C 2.371 179.325 176.870 0.139 0.000 1.113 120 L CA 0.506 55.407 54.840 0.102 0.000 0.876 120 L CB 0.016 42.110 42.059 0.058 0.000 1.072 120 L HN 0.477 nan 8.230 nan 0.000 0.468 121 E N 1.065 121.326 120.200 0.101 0.000 2.068 121 E HA -0.354 3.994 4.350 -0.002 0.000 0.207 121 E C 1.443 178.091 176.600 0.081 0.000 1.032 121 E CA 2.413 58.864 56.400 0.085 0.000 0.839 121 E CB 0.078 29.820 29.700 0.070 0.000 0.758 121 E HN 0.453 nan 8.360 nan 0.000 0.457 122 D N -1.036 119.411 120.400 0.079 0.000 2.144 122 D HA -0.169 4.470 4.640 -0.002 0.000 0.200 122 D C 1.918 178.241 176.300 0.039 0.000 0.978 122 D CA 0.909 54.939 54.000 0.049 0.000 0.833 122 D CB -0.368 40.449 40.800 0.027 0.000 0.961 122 D HN 0.254 nan 8.370 nan 0.000 0.470 123 Y N 0.970 121.276 120.300 0.009 0.000 2.114 123 Y HA -0.197 4.351 4.550 -0.002 0.000 0.282 123 Y C 2.110 178.014 175.900 0.006 0.000 1.165 123 Y CA 1.813 59.918 58.100 0.008 0.000 1.148 123 Y CB -0.243 38.224 38.460 0.011 0.000 0.972 123 Y HN 0.040 nan 8.280 nan 0.000 0.504 124 I N -0.679 120.034 120.570 0.240 0.000 2.252 124 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 124 I C 2.495 178.620 176.117 0.013 0.000 1.102 124 I CA 1.394 62.785 61.300 0.152 0.000 1.385 124 I CB -0.544 37.534 38.000 0.130 0.000 1.064 124 I HN 0.070 nan 8.210 nan 0.000 0.414 125 R N 0.787 121.286 120.500 -0.001 0.000 2.127 125 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 125 R C 2.507 178.783 176.300 -0.041 0.000 1.134 125 R CA 1.666 57.750 56.100 -0.027 0.000 0.975 125 R CB -0.073 30.220 30.300 -0.011 0.000 0.865 125 R HN 0.259 nan 8.270 nan 0.000 0.447 126 S N -0.147 115.508 115.700 -0.076 0.000 2.345 126 S HA -0.038 4.431 4.470 -0.002 0.000 0.219 126 S C 1.303 175.877 174.600 -0.044 0.000 1.031 126 S CA 1.578 59.713 58.200 -0.108 0.000 0.984 126 S CB -0.149 62.958 63.200 -0.155 0.000 0.874 126 S HN 0.489 nan 8.310 nan 0.000 0.451 127 N N 0.356 118.957 118.700 -0.165 0.000 2.439 127 N HA -0.002 4.737 4.740 -0.002 0.000 0.176 127 N C 1.858 177.307 175.510 -0.102 0.000 1.029 127 N CA 1.224 54.221 53.050 -0.090 0.000 0.886 127 N CB -0.108 38.255 38.487 -0.206 0.000 1.057 127 N HN 0.476 nan 8.380 nan 0.000 0.437 128 T N -2.964 111.553 114.554 -0.062 0.000 3.009 128 T HA 0.234 4.583 4.350 -0.002 0.000 0.258 128 T C 1.746 176.381 174.700 -0.110 0.000 1.063 128 T CA 0.785 62.842 62.100 -0.072 0.000 1.139 128 T CB -0.075 68.766 68.868 -0.044 0.000 0.890 128 T HN 0.261 nan 8.240 nan 0.000 0.471 129 G N 1.347 110.093 108.800 -0.090 0.000 2.184 129 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.264 129 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.264 129 G C 0.037 174.872 174.900 -0.108 0.000 0.975 129 G CA 0.478 45.535 45.100 -0.072 0.000 0.642 129 G HN 0.651 nan 8.290 nan 0.000 0.536 130 L N -0.518 120.579 121.223 -0.210 0.000 2.469 130 L HA 0.720 5.058 4.340 -0.002 0.000 0.253 130 L C 0.933 177.684 176.870 -0.198 0.000 1.143 130 L CA -1.073 53.538 54.840 -0.381 0.000 0.804 130 L CB 1.124 42.618 42.059 -0.941 0.000 1.214 130 L HN -0.040 nan 8.230 nan 0.000 0.476 131 V N 1.058 120.887 119.914 -0.140 0.000 2.732 131 V HA 0.303 4.421 4.120 -0.002 0.000 0.310 131 V C 0.269 176.403 176.094 0.067 0.000 1.053 131 V CA -0.663 61.554 62.300 -0.140 0.000 0.957 131 V CB 2.093 33.536 31.823 -0.633 0.000 1.018 131 V HN 0.412 nan 8.190 nan 0.000 0.452 132 I N 4.409 125.002 120.570 0.038 0.000 2.573 132 I HA 0.141 4.310 4.170 -0.002 0.000 0.295 132 I C -0.239 175.949 176.117 0.119 0.000 1.141 132 I CA 0.667 62.039 61.300 0.120 0.000 1.364 132 I CB -0.340 37.722 38.000 0.103 0.000 1.447 132 I HN 0.522 nan 8.210 nan 0.000 0.571 133 D N 8.501 129.017 120.400 0.194 0.000 2.671 133 D HA 0.331 4.970 4.640 -0.002 0.000 0.232 133 D C -2.088 174.228 176.300 0.026 0.000 1.114 133 D CA -2.142 51.891 54.000 0.055 0.000 0.858 133 D CB 2.983 43.736 40.800 -0.078 0.000 1.544 133 D HN -0.007 nan 8.370 nan 0.000 0.471 134 P HA -0.102 nan 4.420 nan 0.000 0.231 134 P C 1.086 178.361 177.300 -0.041 0.000 1.158 134 P CA 0.518 63.598 63.100 -0.033 0.000 0.763 134 P CB 0.007 31.653 31.700 -0.091 0.000 0.805 135 Y N 0.892 121.024 120.300 -0.280 0.000 2.128 135 Y HA -0.122 4.427 4.550 -0.002 0.000 0.284 135 Y C 0.678 176.422 175.900 -0.260 0.000 1.154 135 Y CA 0.231 58.123 58.100 -0.347 0.000 1.149 135 Y CB -1.255 36.851 38.460 -0.590 0.000 0.976 135 Y HN -0.226 nan 8.280 nan 0.000 0.505 136 F N 0.637 120.670 119.950 0.139 0.000 2.471 136 F HA 0.157 4.683 4.527 -0.002 0.000 0.353 136 F C 1.939 177.757 175.800 0.029 0.000 1.113 136 F CA -0.090 57.901 58.000 -0.016 0.000 1.262 136 F CB 0.182 39.176 39.000 -0.011 0.000 1.146 136 F HN -0.083 nan 8.300 nan 0.000 0.578 137 S N 1.549 117.390 115.700 0.235 0.000 2.372 137 S HA -0.227 4.242 4.470 -0.002 0.000 0.227 137 S C 2.348 177.000 174.600 0.086 0.000 1.044 137 S CA 1.111 59.413 58.200 0.170 0.000 1.050 137 S CB -1.419 61.935 63.200 0.257 0.000 0.901 137 S HN 0.887 nan 8.310 nan 0.000 0.447 138 G N 2.864 111.701 108.800 0.060 0.000 2.839 138 G HA2 -0.418 3.540 3.960 -0.002 0.000 0.221 138 G HA3 -0.418 3.540 3.960 -0.002 0.000 0.221 138 G C 1.718 176.621 174.900 0.006 0.000 1.271 138 G CA 3.145 48.239 45.100 -0.011 0.000 0.789 138 G HN 0.741 nan 8.290 nan 0.000 0.659 139 T N -0.215 114.373 114.554 0.056 0.000 2.684 139 T HA -0.277 4.072 4.350 -0.002 0.000 0.267 139 T C 2.121 176.868 174.700 0.079 0.000 1.032 139 T CA 2.098 64.237 62.100 0.065 0.000 1.155 139 T CB -0.407 68.504 68.868 0.071 0.000 0.857 139 T HN 0.473 nan 8.240 nan 0.000 0.457 140 K N 0.748 121.172 120.400 0.039 0.000 1.985 140 K HA -0.004 4.314 4.320 -0.002 0.000 0.210 140 K C 2.528 179.190 176.600 0.103 0.000 1.047 140 K CA 1.512 57.809 56.287 0.018 0.000 0.932 140 K CB -0.769 31.728 32.500 -0.005 0.000 0.716 140 K HN 0.258 nan 8.250 nan 0.000 0.439 141 V N 1.990 121.935 119.914 0.052 0.000 2.282 141 V HA -0.330 3.789 4.120 -0.002 0.000 0.249 141 V C 2.328 178.440 176.094 0.031 0.000 1.057 141 V CA 2.156 64.467 62.300 0.019 0.000 1.032 141 V CB -0.581 31.146 31.823 -0.159 0.000 0.645 141 V HN 0.385 nan 8.190 nan 0.000 0.447 142 K N -1.191 119.219 120.400 0.017 0.000 2.211 142 K HA -0.266 4.053 4.320 -0.002 0.000 0.204 142 K C 1.962 178.595 176.600 0.055 0.000 1.047 142 K CA 1.831 58.119 56.287 0.003 0.000 0.935 142 K CB -0.289 32.203 32.500 -0.014 0.000 0.728 142 K HN 0.615 nan 8.250 nan 0.000 0.452 143 W N 0.984 122.256 121.300 -0.047 0.000 2.381 143 W HA -0.163 4.495 4.660 -0.002 0.000 0.321 143 W C 1.607 178.147 176.519 0.034 0.000 1.196 143 W CA 1.250 58.597 57.345 0.003 0.000 1.304 143 W CB -0.221 29.160 29.460 -0.131 0.000 1.166 143 W HN -0.016 nan 8.180 nan 0.000 0.473 144 I N 0.389 121.188 120.570 0.382 0.000 2.151 144 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 144 I C 2.291 178.416 176.117 0.014 0.000 1.080 144 I CA 1.158 62.567 61.300 0.183 0.000 1.339 144 I CB -1.519 36.564 38.000 0.138 0.000 1.039 144 I HN 0.013 nan 8.210 nan 0.000 0.409 145 L N 0.391 121.616 121.223 0.002 0.000 1.963 145 L HA -0.296 4.043 4.340 -0.002 0.000 0.220 145 L C 2.243 179.019 176.870 -0.157 0.000 1.076 145 L CA 2.049 56.847 54.840 -0.070 0.000 0.772 145 L CB -1.308 40.708 42.059 -0.070 0.000 0.892 145 L HN 0.332 nan 8.230 nan 0.000 0.435 146 D N -1.837 118.425 120.400 -0.231 0.000 2.178 146 D HA -0.185 4.454 4.640 -0.002 0.000 0.201 146 D C 1.973 177.916 176.300 -0.594 0.000 0.980 146 D CA 1.298 55.052 54.000 -0.409 0.000 0.842 146 D CB -0.234 40.236 40.800 -0.550 0.000 0.948 146 D HN 0.517 nan 8.370 nan 0.000 0.472 147 H N -0.735 118.042 119.070 -0.488 0.000 2.547 147 H HA 0.114 4.669 4.556 -0.002 0.000 0.272 147 H C 0.102 175.260 175.328 -0.284 0.000 0.989 147 H CA 0.193 55.916 56.048 -0.542 0.000 1.214 147 H CB 0.425 29.540 29.762 -1.078 0.000 1.389 147 H HN -0.096 nan 8.280 nan 0.000 0.577 148 V N 0.652 120.490 119.914 -0.127 0.000 2.407 148 V HA 0.074 4.192 4.120 -0.002 0.000 0.291 148 V C 1.021 177.075 176.094 -0.067 0.000 1.018 148 V CA -0.788 61.482 62.300 -0.049 0.000 0.842 148 V CB 1.842 33.672 31.823 0.011 0.000 0.996 148 V HN 0.277 nan 8.190 nan 0.000 0.426 149 E N 4.020 124.187 120.200 -0.054 0.000 2.664 149 E HA -0.320 4.028 4.350 -0.002 0.000 0.227 149 E C 1.653 178.216 176.600 -0.062 0.000 0.865 149 E CA 2.609 58.976 56.400 -0.055 0.000 1.109 149 E CB -0.252 29.430 29.700 -0.029 0.000 1.171 149 E HN 0.958 nan 8.360 nan 0.000 0.511 150 G N -1.240 107.535 108.800 -0.042 0.000 3.702 150 G HA2 0.195 4.154 3.960 -0.002 0.000 0.288 150 G HA3 0.195 4.154 3.960 -0.002 0.000 0.288 150 G C 0.793 175.667 174.900 -0.045 0.000 1.193 150 G CA 0.440 45.513 45.100 -0.044 0.000 0.952 150 G HN 0.193 nan 8.290 nan 0.000 0.544 151 S N 0.913 116.583 115.700 -0.050 0.000 2.392 151 S HA -0.183 4.285 4.470 -0.002 0.000 0.225 151 S C 2.606 177.170 174.600 -0.059 0.000 1.041 151 S CA 0.764 58.935 58.200 -0.048 0.000 1.100 151 S CB -0.211 62.958 63.200 -0.051 0.000 1.029 151 S HN 0.372 nan 8.310 nan 0.000 0.424 152 R N 1.031 121.488 120.500 -0.071 0.000 2.165 152 R HA -0.169 4.170 4.340 -0.002 0.000 0.254 152 R C 2.115 178.375 176.300 -0.066 0.000 1.153 152 R CA 1.568 57.623 56.100 -0.075 0.000 0.971 152 R CB -0.905 29.345 30.300 -0.083 0.000 0.878 152 R HN 0.513 nan 8.270 nan 0.000 0.449 153 E N 0.159 120.324 120.200 -0.057 0.000 2.006 153 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 153 E C 2.093 178.665 176.600 -0.047 0.000 0.993 153 E CA 1.024 57.395 56.400 -0.048 0.000 0.808 153 E CB -0.361 29.314 29.700 -0.041 0.000 0.764 153 E HN 0.397 nan 8.360 nan 0.000 0.449 154 R N 0.901 121.374 120.500 -0.045 0.000 2.091 154 R HA -0.088 4.251 4.340 -0.002 0.000 0.238 154 R C 2.389 178.651 176.300 -0.062 0.000 1.136 154 R CA 1.247 57.319 56.100 -0.046 0.000 0.959 154 R CB -0.614 29.661 30.300 -0.042 0.000 0.856 154 R HN 0.140 nan 8.270 nan 0.000 0.437 155 A N 1.524 124.301 122.820 -0.070 0.000 1.917 155 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 155 A C 2.200 179.737 177.584 -0.078 0.000 1.182 155 A CA 1.639 53.625 52.037 -0.085 0.000 0.633 155 A CB -0.432 18.517 19.000 -0.084 0.000 0.819 155 A HN 0.248 nan 8.150 nan 0.000 0.448 156 R N -1.113 119.348 120.500 -0.065 0.000 2.073 156 R HA 0.045 4.384 4.340 -0.002 0.000 0.229 156 R C 1.781 178.053 176.300 -0.046 0.000 1.120 156 R CA 1.083 57.150 56.100 -0.055 0.000 0.967 156 R CB -0.144 30.127 30.300 -0.048 0.000 0.862 156 R HN 0.406 nan 8.270 nan 0.000 0.436 157 R N 0.134 120.608 120.500 -0.043 0.000 2.391 157 R HA 0.055 4.394 4.340 -0.002 0.000 0.225 157 R C 0.610 176.887 176.300 -0.039 0.000 1.079 157 R CA 0.477 56.557 56.100 -0.034 0.000 1.147 157 R CB 0.015 30.298 30.300 -0.029 0.000 1.103 157 R HN 0.363 nan 8.270 nan 0.000 0.499 158 G N 1.428 110.197 108.800 -0.052 0.000 2.309 158 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.286 158 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.286 158 G C 0.603 175.455 174.900 -0.080 0.000 1.002 158 G CA 0.884 45.946 45.100 -0.064 0.000 0.786 158 G HN 0.535 nan 8.290 nan 0.000 0.511 159 E N -1.036 119.119 120.200 -0.075 0.000 2.274 159 E HA 0.116 4.465 4.350 -0.002 0.000 0.194 159 E C 1.059 177.580 176.600 -0.131 0.000 0.996 159 E CA 0.439 56.795 56.400 -0.073 0.000 0.840 159 E CB 0.148 29.820 29.700 -0.046 0.000 0.772 159 E HN 0.613 nan 8.360 nan 0.000 0.491 160 L N 1.402 122.520 121.223 -0.175 0.000 2.346 160 L HA 0.444 4.783 4.340 -0.002 0.000 0.274 160 L C -0.486 176.146 176.870 -0.397 0.000 1.007 160 L CA -0.706 53.966 54.840 -0.279 0.000 0.818 160 L CB 1.766 43.714 42.059 -0.185 0.000 1.284 160 L HN -0.091 nan 8.230 nan 0.000 0.424 161 L N 2.815 123.587 121.223 -0.752 0.000 2.313 161 L HA 0.479 4.818 4.340 -0.002 0.000 0.283 161 L C -0.682 175.603 176.870 -0.974 0.000 1.013 161 L CA -0.452 53.760 54.840 -1.048 0.000 0.816 161 L CB 1.858 42.863 42.059 -1.756 0.000 1.236 161 L HN 0.433 nan 8.230 nan 0.000 0.419 162 F N 2.366 122.004 119.950 -0.520 0.000 2.385 162 F HA 0.815 5.340 4.527 -0.002 0.000 0.336 162 F C 0.212 175.993 175.800 -0.032 0.000 1.100 162 F CA -0.464 57.395 58.000 -0.235 0.000 1.116 162 F CB 1.738 40.644 39.000 -0.158 0.000 1.166 162 F HN 0.400 nan 8.300 nan 0.000 0.511 163 G N 2.853 110.855 108.800 -1.329 0.000 2.655 163 G HA2 0.449 4.407 3.960 -0.002 0.000 0.296 163 G HA3 0.449 4.407 3.960 -0.002 0.000 0.296 163 G C -1.018 173.473 174.900 -0.681 0.000 1.485 163 G CA -0.324 44.209 45.100 -0.944 0.000 0.869 163 G HN 0.893 nan 8.290 nan 0.000 0.540 164 T N -0.994 113.301 114.554 -0.432 0.000 3.051 164 T HA 0.376 4.725 4.350 -0.002 0.000 0.356 164 T C 1.574 176.245 174.700 -0.048 0.000 1.204 164 T CA 0.367 62.385 62.100 -0.136 0.000 0.990 164 T CB 0.440 69.289 68.868 -0.033 0.000 1.628 164 T HN 0.413 nan 8.240 nan 0.000 0.550 165 V N 2.019 121.942 119.914 0.015 0.000 2.599 165 V HA -0.062 4.057 4.120 -0.002 0.000 0.245 165 V C 2.688 178.845 176.094 0.104 0.000 1.046 165 V CA 1.677 64.028 62.300 0.086 0.000 1.065 165 V CB -0.934 30.951 31.823 0.103 0.000 0.703 165 V HN 0.962 nan 8.190 nan 0.000 0.464 166 D N 0.068 120.489 120.400 0.035 0.000 2.087 166 D HA -0.225 4.414 4.640 -0.002 0.000 0.192 166 D C 1.942 178.246 176.300 0.007 0.000 0.993 166 D CA 2.197 56.196 54.000 -0.001 0.000 0.828 166 D CB -1.073 39.694 40.800 -0.055 0.000 0.968 166 D HN 0.333 nan 8.370 nan 0.000 0.448 167 T N 0.224 114.787 114.554 0.015 0.000 2.565 167 T HA -0.252 4.097 4.350 -0.002 0.000 0.265 167 T C 1.437 176.247 174.700 0.184 0.000 1.082 167 T CA 1.986 64.138 62.100 0.086 0.000 1.173 167 T CB -0.973 67.933 68.868 0.064 0.000 0.864 167 T HN 0.457 nan 8.240 nan 0.000 0.425 168 W N 1.409 122.648 121.300 -0.102 0.000 2.331 168 W HA -0.146 4.513 4.660 -0.002 0.000 0.291 168 W C 1.830 178.172 176.519 -0.296 0.000 1.214 168 W CA 0.716 57.864 57.345 -0.329 0.000 1.228 168 W CB -0.329 28.894 29.460 -0.395 0.000 1.135 168 W HN 0.232 nan 8.180 nan 0.000 0.537 169 L N 0.576 121.735 121.223 -0.107 0.000 1.988 169 L HA -0.251 4.088 4.340 -0.002 0.000 0.207 169 L C 2.489 179.220 176.870 -0.231 0.000 1.071 169 L CA 1.733 56.446 54.840 -0.212 0.000 0.744 169 L CB -1.132 40.930 42.059 0.005 0.000 0.893 169 L HN -0.030 nan 8.230 nan 0.000 0.433 170 I N -1.653 118.870 120.570 -0.078 0.000 2.208 170 I HA -0.350 3.819 4.170 -0.002 0.000 0.245 170 I C 2.381 178.495 176.117 -0.006 0.000 1.097 170 I CA 1.530 62.812 61.300 -0.030 0.000 1.363 170 I CB -0.374 37.619 38.000 -0.011 0.000 1.051 170 I HN 0.394 nan 8.210 nan 0.000 0.413 171 W N 2.241 123.420 121.300 -0.202 0.000 2.353 171 W HA -0.217 4.442 4.660 -0.002 0.000 0.319 171 W C 2.562 178.856 176.519 -0.374 0.000 1.207 171 W CA 1.486 58.725 57.345 -0.177 0.000 1.291 171 W CB -0.061 29.329 29.460 -0.117 0.000 1.159 171 W HN -0.173 nan 8.180 nan 0.000 0.478 172 K N -0.110 120.118 120.400 -0.286 0.000 2.074 172 K HA -0.235 4.083 4.320 -0.002 0.000 0.209 172 K C 2.105 178.360 176.600 -0.574 0.000 1.048 172 K CA 2.039 57.847 56.287 -0.799 0.000 0.926 172 K CB -1.215 30.021 32.500 -2.107 0.000 0.713 172 K HN 0.366 nan 8.250 nan 0.000 0.444 173 M N 0.674 120.013 119.600 -0.435 0.000 2.080 173 M HA -0.142 4.337 4.480 -0.002 0.000 0.260 173 M C 1.444 177.689 176.300 -0.092 0.000 1.068 173 M CA 2.116 57.351 55.300 -0.108 0.000 1.109 173 M CB -0.346 32.251 32.600 -0.006 0.000 1.342 173 M HN 0.190 nan 8.290 nan 0.000 0.405 174 T N -1.736 112.729 114.554 -0.148 0.000 3.287 174 T HA 0.119 4.468 4.350 -0.002 0.000 0.253 174 T C 0.291 174.824 174.700 -0.279 0.000 0.975 174 T CA -0.368 61.641 62.100 -0.153 0.000 0.912 174 T CB -0.023 68.784 68.868 -0.101 0.000 1.071 174 T HN 0.495 nan 8.240 nan 0.000 0.578 175 Q N 0.057 119.649 119.800 -0.347 0.000 2.461 175 Q HA -0.277 4.061 4.340 -0.002 0.000 0.264 175 Q C 1.219 176.745 176.000 -0.789 0.000 1.085 175 Q CA 1.141 56.669 55.803 -0.458 0.000 1.006 175 Q CB -2.733 25.839 28.738 -0.277 0.000 1.437 175 Q HN 1.460 nan 8.270 nan 0.000 0.514 176 G N -0.377 107.689 108.800 -1.223 0.000 2.143 176 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.249 176 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.249 176 G C 0.837 175.324 174.900 -0.688 0.000 0.981 176 G CA 0.661 44.623 45.100 -1.898 0.000 0.665 176 G HN 0.429 nan 8.290 nan 0.000 0.528 177 R N -0.668 119.586 120.500 -0.410 0.000 2.062 177 R HA 0.195 4.534 4.340 -0.002 0.000 0.231 177 R C 1.538 177.814 176.300 -0.040 0.000 1.136 177 R CA 1.596 57.595 56.100 -0.168 0.000 0.948 177 R CB -0.022 30.206 30.300 -0.120 0.000 0.845 177 R HN 0.700 nan 8.270 nan 0.000 0.430 178 V N 1.555 121.469 119.914 0.000 0.000 2.328 178 V HA 0.153 4.272 4.120 -0.002 0.000 0.278 178 V C -0.985 175.290 176.094 0.301 0.000 1.021 178 V CA -0.556 61.820 62.300 0.126 0.000 0.838 178 V CB 1.082 32.961 31.823 0.094 0.000 0.999 178 V HN 0.264 nan 8.190 nan 0.000 0.447 179 H N 5.399 124.587 119.070 0.197 0.000 2.628 179 H HA 0.645 5.199 4.556 -0.002 0.000 0.250 179 H C -0.891 174.509 175.328 0.120 0.000 1.442 179 H CA -0.277 55.898 56.048 0.211 0.000 1.282 179 H CB 1.357 31.230 29.762 0.186 0.000 1.487 179 H HN 0.611 nan 8.280 nan 0.000 0.544 180 V N 2.961 122.886 119.914 0.018 0.000 3.167 180 V HA 0.535 4.654 4.120 -0.002 0.000 0.310 180 V C -0.745 175.240 176.094 -0.181 0.000 1.207 180 V CA -0.389 61.841 62.300 -0.116 0.000 1.059 180 V CB 2.799 34.573 31.823 -0.081 0.000 1.079 180 V HN 0.683 nan 8.190 nan 0.000 0.446 181 T N 1.385 115.798 114.554 -0.235 0.000 3.003 181 T HA 0.303 4.652 4.350 -0.002 0.000 0.354 181 T C -2.092 172.409 174.700 -0.332 0.000 1.651 181 T CA -0.478 61.468 62.100 -0.256 0.000 1.103 181 T CB 1.309 70.088 68.868 -0.147 0.000 1.450 181 T HN 1.057 nan 8.240 nan 0.000 0.484 182 D N 1.989 122.178 120.400 -0.352 0.000 2.388 182 D HA 0.228 4.867 4.640 -0.002 0.000 0.254 182 D C 0.965 177.016 176.300 -0.416 0.000 1.111 182 D CA -0.381 53.363 54.000 -0.426 0.000 0.993 182 D CB 0.572 41.211 40.800 -0.268 0.000 1.118 182 D HN 0.457 nan 8.370 nan 0.000 0.502 183 Y N 0.342 120.502 120.300 -0.233 0.000 2.030 183 Y HA -0.324 4.225 4.550 -0.002 0.000 0.272 183 Y C 2.951 178.660 175.900 -0.318 0.000 1.185 183 Y CA 2.355 60.275 58.100 -0.299 0.000 1.120 183 Y CB -1.685 36.687 38.460 -0.146 0.000 0.955 183 Y HN 0.684 nan 8.280 nan 0.000 0.495 184 T N -1.216 113.324 114.554 -0.024 0.000 2.536 184 T HA -0.352 3.996 4.350 -0.002 0.000 0.263 184 T C 1.787 176.416 174.700 -0.118 0.000 1.115 184 T CA 2.198 64.258 62.100 -0.067 0.000 1.180 184 T CB -1.121 67.711 68.868 -0.060 0.000 0.864 184 T HN 0.355 nan 8.240 nan 0.000 0.419 185 N N 1.756 120.372 118.700 -0.139 0.000 2.348 185 N HA 0.103 4.841 4.740 -0.002 0.000 0.185 185 N C 2.040 177.457 175.510 -0.154 0.000 1.019 185 N CA 1.159 54.134 53.050 -0.126 0.000 0.880 185 N CB -0.516 37.904 38.487 -0.113 0.000 0.965 185 N HN 0.691 nan 8.380 nan 0.000 0.437 186 A N -0.080 122.542 122.820 -0.331 0.000 1.968 186 A HA -0.084 4.234 4.320 -0.002 0.000 0.217 186 A C 2.195 179.590 177.584 -0.314 0.000 1.169 186 A CA 1.400 53.132 52.037 -0.509 0.000 0.638 186 A CB -0.671 17.464 19.000 -1.442 0.000 0.812 186 A HN 0.360 nan 8.150 nan 0.000 0.446 187 S N 1.424 116.991 115.700 -0.222 0.000 2.368 187 S HA -0.263 4.206 4.470 -0.002 0.000 0.226 187 S C 1.658 176.229 174.600 -0.049 0.000 1.044 187 S CA 1.457 59.642 58.200 -0.025 0.000 1.062 187 S CB -0.659 62.540 63.200 -0.000 0.000 0.931 187 S HN 0.708 nan 8.310 nan 0.000 0.440 188 R N 1.977 122.435 120.500 -0.070 0.000 2.343 188 R HA 0.067 4.406 4.340 -0.002 0.000 0.202 188 R C 1.682 177.980 176.300 -0.003 0.000 1.023 188 R CA 1.144 57.188 56.100 -0.094 0.000 1.084 188 R CB -1.280 29.002 30.300 -0.031 0.000 0.956 188 R HN 0.779 nan 8.270 nan 0.000 0.478 189 T N -2.328 112.259 114.554 0.055 0.000 3.054 189 T HA 0.046 4.395 4.350 -0.002 0.000 0.259 189 T C 1.370 176.134 174.700 0.108 0.000 1.092 189 T CA 0.197 62.387 62.100 0.151 0.000 1.121 189 T CB 0.031 69.062 68.868 0.271 0.000 0.912 189 T HN 0.260 nan 8.240 nan 0.000 0.489 190 M N -0.464 119.148 119.600 0.021 0.000 2.899 190 M HA -0.179 4.299 4.480 -0.002 0.000 0.195 190 M C 0.043 176.411 176.300 0.113 0.000 0.603 190 M CA 0.565 55.862 55.300 -0.005 0.000 0.712 190 M CB -1.388 31.200 32.600 -0.019 0.000 2.569 190 M HN 0.404 nan 8.290 nan 0.000 0.406 191 L N -1.420 119.943 121.223 0.232 0.000 2.537 191 L HA 0.260 4.599 4.340 -0.002 0.000 0.224 191 L C 0.576 177.773 176.870 0.544 0.000 1.065 191 L CA 0.068 55.100 54.840 0.321 0.000 0.860 191 L CB 0.323 42.545 42.059 0.272 0.000 1.086 191 L HN 0.362 nan 8.230 nan 0.000 0.482 192 F N 1.070 121.191 119.950 0.286 0.000 2.436 192 F HA 0.361 4.887 4.527 -0.002 0.000 0.340 192 F C 0.393 176.167 175.800 -0.043 0.000 1.113 192 F CA -0.914 57.115 58.000 0.048 0.000 1.022 192 F CB 0.815 39.645 39.000 -0.282 0.000 1.128 192 F HN -0.162 nan 8.300 nan 0.000 0.466 193 N N 5.195 123.604 118.700 -0.485 0.000 2.513 193 N HA 0.076 4.815 4.740 -0.002 0.000 0.268 193 N C 0.760 175.909 175.510 -0.601 0.000 1.180 193 N CA 0.116 52.923 53.050 -0.406 0.000 0.948 193 N CB 0.943 39.277 38.487 -0.254 0.000 1.083 193 N HN 0.831 nan 8.380 nan 0.000 0.455 194 I N 0.360 120.663 120.570 -0.445 0.000 3.860 194 I HA 0.172 4.341 4.170 -0.002 0.000 0.319 194 I C 0.735 176.574 176.117 -0.463 0.000 1.279 194 I CA 0.326 61.380 61.300 -0.410 0.000 1.220 194 I CB -0.063 37.802 38.000 -0.226 0.000 1.027 194 I HN 0.457 nan 8.210 nan 0.000 0.428 195 H N -0.103 118.909 119.070 -0.097 0.000 2.406 195 H HA 0.103 4.658 4.556 -0.002 0.000 0.304 195 H C 2.219 177.484 175.328 -0.104 0.000 1.042 195 H CA 1.263 57.267 56.048 -0.074 0.000 1.360 195 H CB -0.160 29.536 29.762 -0.110 0.000 1.448 195 H HN 0.112 nan 8.280 nan 0.000 0.553 196 T N 0.127 114.647 114.554 -0.056 0.000 2.622 196 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 196 T C 0.179 174.752 174.700 -0.212 0.000 1.047 196 T CA 1.634 63.660 62.100 -0.122 0.000 1.159 196 T CB -0.259 68.526 68.868 -0.140 0.000 0.863 196 T HN 0.218 nan 8.240 nan 0.000 0.422 197 L N 1.554 122.530 121.223 -0.411 0.000 3.653 197 L HA -0.029 4.310 4.340 -0.002 0.000 0.421 197 L C -0.589 175.879 176.870 -0.669 0.000 1.226 197 L CA 0.905 55.433 54.840 -0.520 0.000 0.842 197 L CB -1.505 40.409 42.059 -0.242 0.000 2.005 197 L HN 0.679 nan 8.230 nan 0.000 0.668 198 D N -1.434 118.296 120.400 -1.116 0.000 2.751 198 D HA 0.080 4.719 4.640 -0.002 0.000 0.236 198 D C -0.311 175.585 176.300 -0.674 0.000 1.196 198 D CA -0.524 52.987 54.000 -0.815 0.000 0.741 198 D CB 0.583 41.243 40.800 -0.232 0.000 1.474 198 D HN 0.052 nan 8.370 nan 0.000 0.452 199 W N 1.954 123.230 121.300 -0.040 0.000 2.604 199 W HA -0.017 4.642 4.660 -0.002 0.000 0.331 199 W C 0.686 177.183 176.519 -0.035 0.000 0.933 199 W CA 0.248 57.616 57.345 0.037 0.000 1.045 199 W CB -0.206 29.314 29.460 0.100 0.000 1.062 199 W HN 0.307 nan 8.180 nan 0.000 0.551 200 D N 2.876 123.413 120.400 0.228 0.000 2.382 200 D HA 0.006 4.645 4.640 -0.002 0.000 0.259 200 D C 0.696 177.086 176.300 0.151 0.000 1.224 200 D CA 0.298 54.391 54.000 0.154 0.000 0.894 200 D CB 0.660 41.569 40.800 0.182 0.000 1.127 200 D HN 0.357 nan 8.370 nan 0.000 0.487 201 D N 2.409 122.877 120.400 0.113 0.000 2.144 201 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 201 D C 1.661 177.975 176.300 0.024 0.000 0.984 201 D CA 0.894 54.938 54.000 0.074 0.000 0.834 201 D CB 0.202 41.039 40.800 0.063 0.000 0.955 201 D HN 0.369 nan 8.370 nan 0.000 0.465 202 K N 0.010 120.413 120.400 0.005 0.000 2.002 202 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 202 K C 1.900 178.422 176.600 -0.130 0.000 1.048 202 K CA 0.992 57.217 56.287 -0.104 0.000 0.930 202 K CB -0.069 32.280 32.500 -0.251 0.000 0.714 202 K HN -0.004 nan 8.250 nan 0.000 0.438 203 M N 0.640 120.190 119.600 -0.084 0.000 2.267 203 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 203 M C 1.454 177.726 176.300 -0.048 0.000 1.063 203 M CA 1.106 56.373 55.300 -0.056 0.000 1.090 203 M CB -0.050 32.563 32.600 0.021 0.000 1.392 203 M HN 0.116 nan 8.290 nan 0.000 0.422 204 L N -0.682 120.519 121.223 -0.037 0.000 2.156 204 L HA -0.089 4.249 4.340 -0.002 0.000 0.208 204 L C 2.310 179.134 176.870 -0.076 0.000 1.095 204 L CA 1.618 56.416 54.840 -0.070 0.000 0.770 204 L CB -1.451 40.561 42.059 -0.078 0.000 0.914 204 L HN 0.426 nan 8.230 nan 0.000 0.439 205 E N 0.235 120.395 120.200 -0.067 0.000 2.047 205 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 205 E C 2.185 178.742 176.600 -0.073 0.000 0.987 205 E CA 1.368 57.728 56.400 -0.067 0.000 0.799 205 E CB 0.134 29.797 29.700 -0.062 0.000 0.752 205 E HN 0.226 nan 8.360 nan 0.000 0.449 206 V N 1.718 121.583 119.914 -0.083 0.000 2.220 206 V HA -0.312 3.807 4.120 -0.002 0.000 0.250 206 V C 2.580 178.634 176.094 -0.067 0.000 1.056 206 V CA 2.101 64.353 62.300 -0.080 0.000 1.016 206 V CB -0.587 31.176 31.823 -0.099 0.000 0.639 206 V HN 0.329 nan 8.190 nan 0.000 0.446 207 L N -0.266 120.916 121.223 -0.067 0.000 2.551 207 L HA 0.056 4.395 4.340 -0.002 0.000 0.228 207 L C 0.809 177.628 176.870 -0.084 0.000 1.153 207 L CA 0.822 55.621 54.840 -0.069 0.000 0.851 207 L CB -0.613 41.406 42.059 -0.066 0.000 0.959 207 L HN 0.466 nan 8.230 nan 0.000 0.451 208 D N 0.941 121.289 120.400 -0.085 0.000 2.848 208 D HA -0.190 4.449 4.640 -0.002 0.000 0.245 208 D C -0.693 175.546 176.300 -0.103 0.000 1.122 208 D CA 0.521 54.468 54.000 -0.089 0.000 0.769 208 D CB -0.900 39.847 40.800 -0.087 0.000 1.025 208 D HN 0.259 nan 8.370 nan 0.000 0.423 209 I N 1.045 121.546 120.570 -0.115 0.000 2.468 209 I HA 0.329 4.498 4.170 -0.002 0.000 0.285 209 I C -2.157 173.872 176.117 -0.147 0.000 1.039 209 I CA -2.069 59.143 61.300 -0.147 0.000 1.074 209 I CB 2.137 40.020 38.000 -0.194 0.000 1.228 209 I HN -0.127 nan 8.210 nan 0.000 0.436 210 P HA 0.076 nan 4.420 nan 0.000 0.265 210 P C 0.520 177.731 177.300 -0.148 0.000 1.222 210 P CA -0.239 62.791 63.100 -0.117 0.000 0.767 210 P CB 0.717 32.356 31.700 -0.101 0.000 0.801 211 R N 3.877 124.295 120.500 -0.136 0.000 2.152 211 R HA -0.201 4.138 4.340 -0.002 0.000 0.232 211 R C 1.269 177.487 176.300 -0.136 0.000 1.117 211 R CA 1.746 57.746 56.100 -0.168 0.000 0.981 211 R CB -0.577 29.663 30.300 -0.101 0.000 0.870 211 R HN 0.249 nan 8.270 nan 0.000 0.451 212 E N 0.559 120.706 120.200 -0.088 0.000 2.171 212 E HA -0.244 4.105 4.350 -0.002 0.000 0.197 212 E C 1.776 178.345 176.600 -0.052 0.000 0.997 212 E CA 2.321 58.688 56.400 -0.054 0.000 0.810 212 E CB -0.375 29.291 29.700 -0.056 0.000 0.738 212 E HN 0.676 nan 8.360 nan 0.000 0.467 213 M N -0.507 119.039 119.600 -0.089 0.000 2.254 213 M HA 0.062 4.541 4.480 -0.002 0.000 0.265 213 M C 0.651 176.988 176.300 0.062 0.000 1.066 213 M CA 0.893 56.158 55.300 -0.057 0.000 1.123 213 M CB -0.548 31.995 32.600 -0.094 0.000 1.388 213 M HN -0.161 nan 8.290 nan 0.000 0.425 214 L N 1.608 122.780 121.223 -0.086 0.000 2.473 214 L HA 0.340 4.679 4.340 -0.002 0.000 0.265 214 L C -2.234 174.640 176.870 0.007 0.000 1.243 214 L CA -1.872 52.893 54.840 -0.125 0.000 0.822 214 L CB -0.821 40.763 42.059 -0.792 0.000 1.101 214 L HN 0.041 nan 8.230 nan 0.000 0.507 215 P HA 0.296 nan 4.420 nan 0.000 0.299 215 P C -1.850 175.428 177.300 -0.037 0.000 1.329 215 P CA -0.968 61.809 63.100 -0.539 0.000 1.073 215 P CB 1.648 32.413 31.700 -1.557 0.000 1.510 216 E N -0.158 120.045 120.200 0.004 0.000 2.415 216 E HA 0.325 4.674 4.350 -0.002 0.000 0.262 216 E C -0.570 176.043 176.600 0.021 0.000 1.038 216 E CA -0.663 55.790 56.400 0.089 0.000 0.921 216 E CB 0.202 29.962 29.700 0.101 0.000 0.950 216 E HN 0.016 nan 8.360 nan 0.000 0.438 217 V N 3.036 122.960 119.914 0.016 0.000 2.483 217 V HA 0.422 4.541 4.120 -0.002 0.000 0.295 217 V C 0.324 176.262 176.094 -0.261 0.000 1.035 217 V CA -0.639 61.558 62.300 -0.173 0.000 0.896 217 V CB 1.066 32.760 31.823 -0.216 0.000 0.986 217 V HN 0.681 nan 8.190 nan 0.000 0.447 218 R N 2.975 123.188 120.500 -0.478 0.000 3.080 218 R HA 0.601 4.940 4.340 -0.002 0.000 0.248 218 R C -0.514 175.237 176.300 -0.914 0.000 1.324 218 R CA -1.120 54.714 56.100 -0.444 0.000 1.036 218 R CB 1.217 31.507 30.300 -0.016 0.000 1.360 218 R HN 0.488 nan 8.270 nan 0.000 0.479 219 R N 0.133 120.432 120.500 -0.336 0.000 2.679 219 R HA 0.175 4.513 4.340 -0.002 0.000 0.269 219 R C 1.008 177.291 176.300 -0.029 0.000 1.076 219 R CA 0.022 56.061 56.100 -0.101 0.000 1.160 219 R CB 0.592 30.936 30.300 0.073 0.000 1.054 219 R HN 0.540 nan 8.270 nan 0.000 0.507 220 S N -0.148 115.563 115.700 0.018 0.000 2.446 220 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 220 S C 0.830 175.461 174.600 0.052 0.000 1.016 220 S CA 0.580 58.788 58.200 0.014 0.000 0.943 220 S CB 0.280 63.441 63.200 -0.067 0.000 0.786 220 S HN 0.459 nan 8.310 nan 0.000 0.508 221 S N 1.628 117.326 115.700 -0.002 0.000 2.475 221 S HA 0.447 4.916 4.470 -0.002 0.000 0.249 221 S C -0.621 173.909 174.600 -0.117 0.000 1.298 221 S CA -0.607 57.568 58.200 -0.041 0.000 1.125 221 S CB -0.075 63.097 63.200 -0.047 0.000 1.054 221 S HN 0.517 nan 8.310 nan 0.000 0.484 222 E N 2.366 122.368 120.200 -0.330 0.000 2.409 222 E HA 0.287 4.636 4.350 -0.002 0.000 0.280 222 E C -1.602 174.449 176.600 -0.914 0.000 1.079 222 E CA -0.897 55.195 56.400 -0.514 0.000 0.840 222 E CB 0.887 30.359 29.700 -0.380 0.000 1.309 222 E HN 0.240 nan 8.360 nan 0.000 0.447 223 V N 3.524 123.126 119.914 -0.520 0.000 2.446 223 V HA 0.086 4.205 4.120 -0.002 0.000 0.276 223 V C -0.190 175.674 176.094 -0.383 0.000 1.030 223 V CA 0.368 62.429 62.300 -0.398 0.000 1.033 223 V CB -0.548 31.176 31.823 -0.165 0.000 0.993 223 V HN 0.623 nan 8.190 nan 0.000 0.477 224 Y N 3.045 123.341 120.300 -0.007 0.000 2.483 224 Y HA 0.623 5.172 4.550 -0.002 0.000 0.258 224 Y C 1.331 177.230 175.900 -0.001 0.000 1.083 224 Y CA 0.345 58.442 58.100 -0.006 0.000 1.283 224 Y CB 0.658 39.112 38.460 -0.010 0.000 1.178 224 Y HN 0.802 nan 8.280 nan 0.000 0.515 225 G N -0.578 108.301 108.800 0.131 0.000 2.325 225 G HA2 0.469 4.428 3.960 -0.002 0.000 0.295 225 G HA3 0.469 4.428 3.960 -0.002 0.000 0.295 225 G C -1.952 172.980 174.900 0.053 0.000 1.274 225 G CA -0.962 44.188 45.100 0.084 0.000 0.857 225 G HN -0.159 nan 8.290 nan 0.000 0.499 226 Q N -1.120 118.699 119.800 0.031 0.000 2.511 226 Q HA 0.723 5.062 4.340 -0.002 0.000 0.289 226 Q C -1.462 174.544 176.000 0.009 0.000 1.021 226 Q CA -0.824 54.990 55.803 0.018 0.000 0.785 226 Q CB 2.227 30.968 28.738 0.005 0.000 1.472 226 Q HN 0.721 nan 8.270 nan 0.000 0.411 227 T N 0.757 115.317 114.554 0.010 0.000 2.933 227 T HA 0.406 4.755 4.350 -0.002 0.000 0.305 227 T C -1.638 173.064 174.700 0.004 0.000 1.092 227 T CA -0.547 61.558 62.100 0.007 0.000 1.008 227 T CB 1.105 69.987 68.868 0.022 0.000 1.102 227 T HN 0.531 nan 8.240 nan 0.000 0.469 228 N N 3.964 122.663 118.700 -0.001 0.000 2.511 228 N HA 0.325 5.063 4.740 -0.002 0.000 0.249 228 N C 0.679 176.189 175.510 -0.001 0.000 0.971 228 N CA -0.965 52.083 53.050 -0.003 0.000 0.938 228 N CB 0.390 38.871 38.487 -0.010 0.000 1.131 228 N HN 0.718 nan 8.380 nan 0.000 0.505 229 I N 0.577 121.146 120.570 -0.001 0.000 3.891 229 I HA 0.522 4.691 4.170 -0.002 0.000 0.331 229 I C 0.774 176.883 176.117 -0.012 0.000 1.406 229 I CA -0.363 60.933 61.300 -0.007 0.000 1.139 229 I CB -0.564 37.429 38.000 -0.010 0.000 1.056 229 I HN 0.511 nan 8.210 nan 0.000 0.399 230 G N 0.993 109.788 108.800 -0.009 0.000 2.627 230 G HA2 0.274 4.233 3.960 -0.002 0.000 0.214 230 G HA3 0.274 4.233 3.960 -0.002 0.000 0.214 230 G C 0.067 174.963 174.900 -0.007 0.000 1.331 230 G CA -0.308 44.786 45.100 -0.010 0.000 0.891 230 G HN 1.538 nan 8.290 nan 0.000 0.539 231 G N -2.283 106.513 108.800 -0.007 0.000 2.445 231 G HA2 0.493 4.451 3.960 -0.002 0.000 0.212 231 G HA3 0.493 4.451 3.960 -0.002 0.000 0.212 231 G C 0.569 175.467 174.900 -0.003 0.000 1.217 231 G CA 1.419 46.517 45.100 -0.003 0.000 1.002 231 G HN 2.474 nan 8.290 nan 0.000 0.574 232 K N 0.307 120.706 120.400 -0.001 0.000 2.480 232 K HA 0.698 5.017 4.320 -0.002 0.000 0.241 232 K C 1.512 178.110 176.600 -0.003 0.000 1.261 232 K CA 1.131 57.417 56.287 -0.002 0.000 1.193 232 K CB -0.232 32.268 32.500 -0.000 0.000 1.598 232 K HN 2.635 nan 8.250 nan 0.000 0.278 233 G N 0.029 108.826 108.800 -0.004 0.000 3.016 233 G HA2 0.267 4.226 3.960 -0.002 0.000 0.299 233 G HA3 0.267 4.226 3.960 -0.002 0.000 0.299 233 G C 1.268 176.165 174.900 -0.006 0.000 0.290 233 G CA 0.503 45.600 45.100 -0.005 0.000 1.161 233 G HN 2.126 nan 8.290 nan 0.000 0.551 234 G N 1.268 110.065 108.800 -0.006 0.000 2.176 234 G HA2 0.012 3.971 3.960 -0.002 0.000 0.252 234 G HA3 0.012 3.971 3.960 -0.002 0.000 0.252 234 G C 0.414 175.310 174.900 -0.006 0.000 1.024 234 G CA 1.005 46.101 45.100 -0.007 0.000 0.755 234 G HN 1.993 nan 8.290 nan 0.000 0.507 235 T N 0.596 115.146 114.554 -0.005 0.000 2.733 235 T HA 0.676 5.024 4.350 -0.002 0.000 0.294 235 T C 0.127 174.825 174.700 -0.004 0.000 0.956 235 T CA -0.393 61.705 62.100 -0.004 0.000 0.987 235 T CB 1.767 70.634 68.868 -0.001 0.000 0.920 235 T HN 0.274 nan 8.240 nan 0.000 0.470 236 R N 2.565 123.063 120.500 -0.004 0.000 2.534 236 R HA 0.589 4.928 4.340 -0.002 0.000 0.301 236 R C -0.593 175.707 176.300 -0.000 0.000 0.961 236 R CA -1.216 54.883 56.100 -0.003 0.000 0.871 236 R CB 0.951 31.248 30.300 -0.005 0.000 1.170 236 R HN 0.637 nan 8.270 nan 0.000 0.446 237 I N 4.208 124.780 120.570 0.003 0.000 2.441 237 I HA 0.463 4.632 4.170 -0.002 0.000 0.295 237 I C -2.171 173.953 176.117 0.011 0.000 0.994 237 I CA -2.409 58.894 61.300 0.005 0.000 1.144 237 I CB 2.196 40.201 38.000 0.008 0.000 1.314 237 I HN 0.239 nan 8.210 nan 0.000 0.445 238 P HA 0.404 nan 4.420 nan 0.000 0.281 238 P C -0.760 176.561 177.300 0.035 0.000 1.249 238 P CA -0.303 62.806 63.100 0.014 0.000 0.810 238 P CB 1.227 32.925 31.700 -0.004 0.000 1.008 239 I N 1.326 121.937 120.570 0.068 0.000 2.466 239 I HA 0.177 4.346 4.170 -0.002 0.000 0.279 239 I C 0.272 176.491 176.117 0.170 0.000 1.033 239 I CA -0.226 61.161 61.300 0.145 0.000 1.123 239 I CB 1.175 39.281 38.000 0.176 0.000 1.237 239 I HN 0.212 nan 8.210 nan 0.000 0.460 240 S N 2.802 118.547 115.700 0.074 0.000 2.651 240 S HA 0.588 5.057 4.470 -0.002 0.000 0.246 240 S C 0.347 174.981 174.600 0.058 0.000 1.039 240 S CA -0.649 57.502 58.200 -0.083 0.000 1.013 240 S CB 0.886 64.058 63.200 -0.047 0.000 0.861 240 S HN 0.783 nan 8.310 nan 0.000 0.485 241 G N 1.230 110.213 108.800 0.305 0.000 2.682 241 G HA2 0.575 4.534 3.960 -0.002 0.000 0.300 241 G HA3 0.575 4.534 3.960 -0.002 0.000 0.300 241 G C -1.426 173.584 174.900 0.183 0.000 1.396 241 G CA -0.662 44.567 45.100 0.216 0.000 1.104 241 G HN 0.289 nan 8.290 nan 0.000 0.587 242 I N 0.865 121.501 120.570 0.109 0.000 2.692 242 I HA 0.799 4.968 4.170 -0.002 0.000 0.293 242 I C -0.096 175.986 176.117 -0.058 0.000 1.200 242 I CA -0.982 60.303 61.300 -0.026 0.000 1.036 242 I CB 2.345 40.247 38.000 -0.163 0.000 1.258 242 I HN 0.896 nan 8.210 nan 0.000 0.421 243 A N 3.221 126.000 122.820 -0.068 0.000 2.597 243 A HA 0.758 5.077 4.320 -0.002 0.000 0.292 243 A C -0.655 176.885 177.584 -0.073 0.000 1.057 243 A CA -0.444 51.547 52.037 -0.077 0.000 0.674 243 A CB 1.267 20.219 19.000 -0.079 0.000 1.278 243 A HN 0.854 nan 8.150 nan 0.000 0.416 244 G N 0.299 109.049 108.800 -0.084 0.000 2.403 244 G HA2 0.406 4.365 3.960 -0.002 0.000 0.259 244 G HA3 0.406 4.365 3.960 -0.002 0.000 0.259 244 G C 0.395 175.234 174.900 -0.101 0.000 1.244 244 G CA 0.452 45.490 45.100 -0.104 0.000 0.849 244 G HN 0.904 nan 8.290 nan 0.000 0.532 245 D N 1.703 122.038 120.400 -0.108 0.000 2.242 245 D HA -0.301 4.338 4.640 -0.002 0.000 0.190 245 D C 1.944 178.185 176.300 -0.097 0.000 1.012 245 D CA 1.711 55.656 54.000 -0.091 0.000 0.875 245 D CB -0.110 40.623 40.800 -0.112 0.000 0.922 245 D HN 0.356 nan 8.370 nan 0.000 0.448 246 Q N 0.221 119.917 119.800 -0.174 0.000 2.014 246 Q HA -0.192 4.147 4.340 -0.002 0.000 0.207 246 Q C 2.415 178.388 176.000 -0.046 0.000 0.993 246 Q CA 1.807 57.523 55.803 -0.144 0.000 0.850 246 Q CB -0.763 27.819 28.738 -0.260 0.000 0.916 246 Q HN 0.480 nan 8.270 nan 0.000 0.417 247 Q N 0.419 120.193 119.800 -0.043 0.000 2.084 247 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 247 Q C 2.041 178.065 176.000 0.040 0.000 0.978 247 Q CA 1.719 57.526 55.803 0.007 0.000 0.844 247 Q CB -0.623 28.108 28.738 -0.011 0.000 0.898 247 Q HN 0.457 nan 8.270 nan 0.000 0.426 248 A N 0.807 123.629 122.820 0.003 0.000 1.892 248 A HA -0.230 4.088 4.320 -0.002 0.000 0.218 248 A C 2.278 179.894 177.584 0.053 0.000 1.188 248 A CA 2.064 54.116 52.037 0.026 0.000 0.631 248 A CB -1.201 17.793 19.000 -0.011 0.000 0.822 248 A HN 0.413 nan 8.150 nan 0.000 0.447 249 A N -0.593 122.238 122.820 0.019 0.000 1.858 249 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 249 A C 2.106 179.709 177.584 0.031 0.000 1.190 249 A CA 1.841 53.884 52.037 0.011 0.000 0.617 249 A CB -0.810 18.195 19.000 0.009 0.000 0.827 249 A HN 0.686 nan 8.150 nan 0.000 0.443 250 L N -1.314 119.940 121.223 0.053 0.000 1.976 250 L HA -0.222 4.116 4.340 -0.002 0.000 0.223 250 L C 2.208 179.125 176.870 0.078 0.000 1.081 250 L CA 2.541 57.419 54.840 0.064 0.000 0.784 250 L CB -1.277 40.832 42.059 0.084 0.000 0.896 250 L HN 0.438 nan 8.230 nan 0.000 0.438 251 F N 0.428 120.372 119.950 -0.010 0.000 2.011 251 F HA -0.152 4.373 4.527 -0.002 0.000 0.296 251 F C 2.285 178.083 175.800 -0.004 0.000 1.144 251 F CA 2.163 60.168 58.000 0.008 0.000 1.185 251 F CB -1.070 37.943 39.000 0.021 0.000 0.961 251 F HN 0.200 nan 8.300 nan 0.000 0.485 252 G N -1.499 107.353 108.800 0.086 0.000 2.615 252 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.213 252 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.213 252 G C 1.281 176.107 174.900 -0.124 0.000 1.135 252 G CA 0.813 45.798 45.100 -0.191 0.000 0.772 252 G HN 0.437 nan 8.290 nan 0.000 0.542 253 Q N -0.879 118.878 119.800 -0.072 0.000 2.384 253 Q HA 0.247 4.586 4.340 -0.002 0.000 0.207 253 Q C 1.009 176.966 176.000 -0.072 0.000 0.904 253 Q CA -0.198 55.575 55.803 -0.051 0.000 0.933 253 Q CB 0.156 28.881 28.738 -0.020 0.000 1.077 253 Q HN 0.107 nan 8.270 nan 0.000 0.522 254 L N -0.842 120.294 121.223 -0.144 0.000 3.938 254 L HA -0.216 4.122 4.340 -0.002 0.000 0.405 254 L C -0.854 175.929 176.870 -0.146 0.000 1.202 254 L CA 0.331 55.050 54.840 -0.201 0.000 0.920 254 L CB -3.346 38.633 42.059 -0.133 0.000 2.054 254 L HN 0.321 nan 8.230 nan 0.000 0.815 255 C N -0.029 119.204 119.300 -0.111 0.000 2.484 255 C HA 0.441 4.900 4.460 -0.002 0.000 0.494 255 C C 1.960 176.924 174.990 -0.043 0.000 1.052 255 C CA -0.196 58.792 59.018 -0.050 0.000 1.307 255 C CB -0.325 27.408 27.740 -0.011 0.000 1.464 255 C HN 0.390 nan 8.230 nan 0.000 0.564 256 V N 1.973 121.840 119.914 -0.079 0.000 3.621 256 V HA 0.094 4.213 4.120 -0.002 0.000 0.285 256 V C 0.788 176.879 176.094 -0.005 0.000 1.346 256 V CA 0.824 63.090 62.300 -0.056 0.000 1.104 256 V CB -0.618 31.108 31.823 -0.163 0.000 0.913 256 V HN 0.707 nan 8.190 nan 0.000 0.432 257 K N 0.994 121.392 120.400 -0.003 0.000 2.350 257 K HA 0.508 4.827 4.320 -0.002 0.000 0.241 257 K C -0.437 176.177 176.600 0.022 0.000 0.994 257 K CA -0.740 55.555 56.287 0.012 0.000 0.839 257 K CB 1.841 34.344 32.500 0.005 0.000 1.244 257 K HN 0.267 nan 8.250 nan 0.000 0.443 258 E N -0.460 119.757 120.200 0.029 0.000 2.344 258 E HA 0.313 4.661 4.350 -0.002 0.000 0.270 258 E C 0.527 177.140 176.600 0.022 0.000 1.021 258 E CA 0.275 56.696 56.400 0.034 0.000 0.887 258 E CB 0.388 30.112 29.700 0.041 0.000 0.997 258 E HN 0.814 nan 8.360 nan 0.000 0.429 259 G N 3.479 112.292 108.800 0.022 0.000 2.259 259 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 259 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 259 G C 0.220 175.124 174.900 0.007 0.000 1.001 259 G CA -0.020 45.087 45.100 0.010 0.000 0.627 259 G HN 0.525 nan 8.290 nan 0.000 0.501 260 M N 1.546 121.152 119.600 0.010 0.000 2.217 260 M HA 0.580 5.059 4.480 -0.002 0.000 0.354 260 M C 0.358 176.665 176.300 0.013 0.000 1.225 260 M CA 0.754 56.058 55.300 0.007 0.000 1.137 260 M CB 1.371 33.972 32.600 0.001 0.000 1.576 260 M HN 0.798 nan 8.290 nan 0.000 0.461 261 A N 3.098 125.923 122.820 0.008 0.000 2.609 261 A HA 0.884 5.202 4.320 -0.002 0.000 0.291 261 A C -1.578 176.011 177.584 0.008 0.000 1.096 261 A CA -0.935 51.109 52.037 0.012 0.000 0.684 261 A CB 1.847 20.852 19.000 0.008 0.000 1.282 261 A HN 0.767 nan 8.150 nan 0.000 0.412 262 K N -0.172 120.233 120.400 0.008 0.000 2.533 262 K HA 0.719 5.038 4.320 -0.002 0.000 0.272 262 K C -1.088 175.499 176.600 -0.022 0.000 0.985 262 K CA -0.536 55.752 56.287 0.001 0.000 0.876 262 K CB 1.306 33.811 32.500 0.009 0.000 1.452 262 K HN 0.846 nan 8.250 nan 0.000 0.439 263 N N -0.428 118.237 118.700 -0.059 0.000 2.310 263 N HA 0.469 5.208 4.740 -0.002 0.000 0.292 263 N C -1.658 173.687 175.510 -0.275 0.000 1.049 263 N CA -0.391 52.556 53.050 -0.171 0.000 0.849 263 N CB 2.387 40.738 38.487 -0.226 0.000 1.532 263 N HN 0.688 nan 8.380 nan 0.000 0.479 264 T N 2.362 116.755 114.554 -0.268 0.000 2.895 264 T HA 0.350 4.699 4.350 -0.002 0.000 0.283 264 T C -1.161 173.340 174.700 -0.332 0.000 1.014 264 T CA -0.162 61.827 62.100 -0.185 0.000 1.037 264 T CB 0.612 69.493 68.868 0.022 0.000 1.006 264 T HN 0.402 nan 8.240 nan 0.000 0.468 265 Y N 1.373 121.728 120.300 0.091 0.000 2.686 265 Y HA 0.610 5.159 4.550 -0.002 0.000 0.331 265 Y C 0.709 176.667 175.900 0.097 0.000 0.996 265 Y CA -0.637 57.508 58.100 0.074 0.000 1.293 265 Y CB 1.151 39.633 38.460 0.037 0.000 1.092 265 Y HN 0.951 nan 8.280 nan 0.000 0.524 266 G N -0.092 108.869 108.800 0.268 0.000 3.310 266 G HA2 0.094 4.052 3.960 -0.002 0.000 0.174 266 G HA3 0.094 4.052 3.960 -0.002 0.000 0.174 266 G C 0.747 175.786 174.900 0.231 0.000 1.097 266 G CA -0.231 45.007 45.100 0.230 0.000 0.795 266 G HN 0.188 nan 8.290 nan 0.000 0.670 267 T N 0.416 115.125 114.554 0.259 0.000 2.822 267 T HA 0.171 4.520 4.350 -0.002 0.000 0.270 267 T C 1.009 175.903 174.700 0.322 0.000 1.064 267 T CA 1.762 64.031 62.100 0.282 0.000 1.131 267 T CB -0.364 68.717 68.868 0.355 0.000 0.858 267 T HN 0.819 nan 8.240 nan 0.000 0.483 268 G N -1.540 107.477 108.800 0.360 0.000 2.921 268 G HA2 0.515 4.474 3.960 -0.002 0.000 0.291 268 G HA3 0.515 4.474 3.960 -0.002 0.000 0.291 268 G C -1.631 173.243 174.900 -0.043 0.000 1.370 268 G CA -0.502 44.706 45.100 0.180 0.000 0.847 268 G HN 0.249 nan 8.290 nan 0.000 0.532 269 C N -0.207 118.813 119.300 -0.468 0.000 2.408 269 C HA 0.831 5.290 4.460 -0.002 0.000 0.321 269 C C -1.366 173.126 174.990 -0.831 0.000 1.245 269 C CA -0.659 58.097 59.018 -0.436 0.000 1.523 269 C CB -0.275 27.281 27.740 -0.306 0.000 2.178 269 C HN 0.424 nan 8.230 nan 0.000 0.488 270 F N 3.803 123.674 119.950 -0.132 0.000 2.540 270 F HA 0.659 5.185 4.527 -0.002 0.000 0.317 270 F C 0.057 175.791 175.800 -0.109 0.000 1.104 270 F CA -0.739 57.214 58.000 -0.078 0.000 0.913 270 F CB 1.397 40.380 39.000 -0.028 0.000 1.170 270 F HN 0.307 nan 8.300 nan 0.000 0.450 271 M N 4.807 124.457 119.600 0.083 0.000 2.197 271 M HA 0.674 5.153 4.480 -0.002 0.000 0.301 271 M C -2.241 174.102 176.300 0.072 0.000 0.987 271 M CA -0.582 54.731 55.300 0.021 0.000 0.921 271 M CB 1.329 33.901 32.600 -0.047 0.000 1.569 271 M HN 0.637 nan 8.290 nan 0.000 0.431 272 L N 5.085 126.342 121.223 0.058 0.000 2.408 272 L HA 0.648 4.987 4.340 -0.002 0.000 0.268 272 L C -0.869 176.030 176.870 0.048 0.000 0.986 272 L CA -0.185 54.697 54.840 0.070 0.000 0.820 272 L CB 2.295 44.404 42.059 0.082 0.000 1.303 272 L HN 0.780 nan 8.230 nan 0.000 0.411 273 M N 3.470 123.103 119.600 0.054 0.000 2.243 273 M HA 0.394 4.872 4.480 -0.002 0.000 0.324 273 M C -0.848 175.486 176.300 0.057 0.000 1.031 273 M CA -0.464 54.862 55.300 0.043 0.000 0.949 273 M CB 1.449 34.068 32.600 0.031 0.000 1.615 273 M HN 0.666 nan 8.290 nan 0.000 0.430 274 N N 2.562 121.292 118.700 0.051 0.000 2.475 274 N HA 0.039 4.778 4.740 -0.002 0.000 0.267 274 N C -0.012 175.537 175.510 0.065 0.000 1.169 274 N CA 0.601 53.688 53.050 0.063 0.000 0.947 274 N CB 1.014 39.532 38.487 0.052 0.000 1.061 274 N HN 0.795 nan 8.380 nan 0.000 0.466 275 T N 0.992 115.601 114.554 0.091 0.000 3.266 275 T HA 0.336 4.685 4.350 -0.002 0.000 0.278 275 T C 0.974 175.734 174.700 0.100 0.000 1.010 275 T CA 0.324 62.475 62.100 0.085 0.000 0.909 275 T CB -0.326 68.592 68.868 0.084 0.000 1.122 275 T HN 0.713 nan 8.240 nan 0.000 0.536 276 G N 2.344 111.202 108.800 0.096 0.000 2.596 276 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.295 276 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.295 276 G C 0.499 175.486 174.900 0.145 0.000 1.240 276 G CA 0.582 45.738 45.100 0.093 0.000 0.985 276 G HN 0.492 nan 8.290 nan 0.000 0.555 277 E N 1.018 121.297 120.200 0.131 0.000 2.216 277 E HA 0.131 4.480 4.350 -0.002 0.000 0.192 277 E C 1.226 177.979 176.600 0.254 0.000 0.988 277 E CA 1.289 57.798 56.400 0.182 0.000 0.834 277 E CB 0.024 29.788 29.700 0.106 0.000 0.772 277 E HN 0.643 nan 8.360 nan 0.000 0.479 278 K N 0.114 120.599 120.400 0.141 0.000 2.156 278 K HA 0.532 4.851 4.320 -0.002 0.000 0.271 278 K C -0.798 175.785 176.600 -0.030 0.000 0.995 278 K CA -0.597 55.711 56.287 0.034 0.000 0.890 278 K CB 1.818 34.319 32.500 0.001 0.000 1.073 278 K HN -0.131 nan 8.250 nan 0.000 0.454 279 A N 3.712 126.361 122.820 -0.285 0.000 2.294 279 A HA 0.404 4.723 4.320 -0.002 0.000 0.316 279 A C -0.306 177.183 177.584 -0.159 0.000 1.359 279 A CA -0.927 50.892 52.037 -0.363 0.000 0.956 279 A CB -0.093 18.391 19.000 -0.860 0.000 1.155 279 A HN 0.622 nan 8.150 nan 0.000 0.544 280 V N 2.012 121.888 119.914 -0.064 0.000 2.572 280 V HA 0.234 4.353 4.120 -0.002 0.000 0.291 280 V C 0.501 176.578 176.094 -0.028 0.000 1.039 280 V CA -0.535 61.744 62.300 -0.035 0.000 1.055 280 V CB 0.240 32.060 31.823 -0.004 0.000 0.969 280 V HN 0.912 nan 8.190 nan 0.000 0.482 281 K N 3.587 123.969 120.400 -0.030 0.000 2.258 281 K HA 0.466 4.785 4.320 -0.002 0.000 0.284 281 K C 0.099 176.701 176.600 0.004 0.000 1.051 281 K CA -0.084 56.193 56.287 -0.016 0.000 0.923 281 K CB 1.328 33.810 32.500 -0.030 0.000 1.046 281 K HN 0.759 nan 8.250 nan 0.000 0.474 282 S N 2.858 118.573 115.700 0.024 0.000 2.584 282 S HA 0.113 4.581 4.470 -0.002 0.000 0.273 282 S C 0.165 174.790 174.600 0.042 0.000 1.311 282 S CA -0.477 57.748 58.200 0.041 0.000 1.034 282 S CB 0.836 64.079 63.200 0.071 0.000 0.939 282 S HN 0.814 nan 8.310 nan 0.000 0.513 283 E N 2.647 122.873 120.200 0.042 0.000 2.601 283 E HA 0.110 4.459 4.350 -0.002 0.000 0.219 283 E C -0.223 176.410 176.600 0.056 0.000 0.964 283 E CA 0.055 56.481 56.400 0.043 0.000 1.050 283 E CB 0.160 29.877 29.700 0.029 0.000 1.068 283 E HN 0.745 nan 8.360 nan 0.000 0.496 284 N N 0.467 119.204 118.700 0.061 0.000 2.389 284 N HA 0.175 4.913 4.740 -0.002 0.000 0.260 284 N C 0.360 175.919 175.510 0.082 0.000 1.191 284 N CA 0.126 53.211 53.050 0.059 0.000 0.885 284 N CB 1.366 39.874 38.487 0.034 0.000 1.162 284 N HN 0.080 nan 8.380 nan 0.000 0.512 285 G N 0.932 109.816 108.800 0.140 0.000 2.246 285 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.273 285 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.273 285 G C -0.129 174.985 174.900 0.356 0.000 1.055 285 G CA 0.145 45.404 45.100 0.265 0.000 0.851 285 G HN 0.265 nan 8.290 nan 0.000 0.500 286 L N -1.189 120.188 121.223 0.256 0.000 2.335 286 L HA 0.708 5.047 4.340 -0.002 0.000 0.268 286 L C 0.878 177.910 176.870 0.271 0.000 1.016 286 L CA -1.230 53.765 54.840 0.257 0.000 0.805 286 L CB 1.418 43.566 42.059 0.147 0.000 1.311 286 L HN 0.021 nan 8.230 nan 0.000 0.456 287 L N 0.423 121.813 121.223 0.278 0.000 2.307 287 L HA 0.400 4.739 4.340 -0.002 0.000 0.284 287 L C -0.423 176.531 176.870 0.140 0.000 1.023 287 L CA -0.424 54.551 54.840 0.224 0.000 0.810 287 L CB 1.847 44.106 42.059 0.333 0.000 1.231 287 L HN 0.580 nan 8.230 nan 0.000 0.423 288 T N 1.007 115.608 114.554 0.078 0.000 2.799 288 T HA 0.484 4.832 4.350 -0.002 0.000 0.286 288 T C 0.016 174.764 174.700 0.081 0.000 0.973 288 T CA -0.297 61.843 62.100 0.067 0.000 1.035 288 T CB 1.898 70.778 68.868 0.021 0.000 0.932 288 T HN 0.653 nan 8.240 nan 0.000 0.469 289 T N 1.573 116.208 114.554 0.135 0.000 2.647 289 T HA 0.619 4.968 4.350 -0.002 0.000 0.295 289 T C -1.347 173.470 174.700 0.195 0.000 1.126 289 T CA -0.687 61.494 62.100 0.135 0.000 1.040 289 T CB 0.788 69.711 68.868 0.092 0.000 1.472 289 T HN 0.482 nan 8.240 nan 0.000 0.500 290 I N 2.111 122.726 120.570 0.075 0.000 2.321 290 I HA 0.609 4.778 4.170 -0.002 0.000 0.291 290 I C 0.687 176.781 176.117 -0.038 0.000 0.998 290 I CA -0.531 60.739 61.300 -0.051 0.000 1.227 290 I CB 1.317 39.244 38.000 -0.122 0.000 1.368 290 I HN 0.751 nan 8.210 nan 0.000 0.466 291 A N 5.493 128.284 122.820 -0.049 0.000 3.179 291 A HA 0.752 5.071 4.320 -0.002 0.000 0.213 291 A C -0.721 176.855 177.584 -0.014 0.000 1.752 291 A CA -0.323 51.717 52.037 0.005 0.000 0.857 291 A CB 0.665 19.695 19.000 0.050 0.000 1.798 291 A HN 0.707 nan 8.150 nan 0.000 0.606 292 C N -1.375 117.967 119.300 0.070 0.000 2.609 292 C HA 0.705 5.164 4.460 -0.002 0.000 0.313 292 C C 0.911 176.034 174.990 0.221 0.000 1.175 292 C CA -0.503 58.570 59.018 0.092 0.000 1.434 292 C CB 0.787 28.531 27.740 0.007 0.000 2.005 292 C HN 1.111 nan 8.230 nan 0.000 0.471 293 G N 2.248 111.146 108.800 0.164 0.000 2.621 293 G HA2 0.425 4.383 3.960 -0.002 0.000 0.271 293 G HA3 0.425 4.383 3.960 -0.002 0.000 0.271 293 G C -1.528 173.562 174.900 0.317 0.000 1.236 293 G CA -0.600 44.603 45.100 0.171 0.000 0.958 293 G HN 0.508 nan 8.290 nan 0.000 0.512 294 P HA -0.035 nan 4.420 nan 0.000 0.231 294 P C 1.265 178.741 177.300 0.293 0.000 1.158 294 P CA 1.580 64.797 63.100 0.194 0.000 0.763 294 P CB 0.133 31.866 31.700 0.056 0.000 0.805 295 T N -6.001 108.696 114.554 0.238 0.000 3.200 295 T HA 0.478 4.827 4.350 -0.002 0.000 0.284 295 T C 1.241 176.012 174.700 0.118 0.000 1.009 295 T CA 0.278 62.485 62.100 0.179 0.000 0.907 295 T CB -0.524 68.409 68.868 0.108 0.000 1.120 295 T HN 0.181 nan 8.240 nan 0.000 0.534 296 G N 1.868 110.724 108.800 0.093 0.000 2.157 296 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.248 296 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.248 296 G C -0.221 174.683 174.900 0.006 0.000 0.979 296 G CA 0.052 45.107 45.100 -0.075 0.000 0.650 296 G HN 0.816 nan 8.290 nan 0.000 0.529 297 E N 0.040 120.268 120.200 0.048 0.000 2.418 297 E HA 0.444 4.793 4.350 -0.002 0.000 0.261 297 E C 0.549 177.139 176.600 -0.017 0.000 1.070 297 E CA -0.540 55.879 56.400 0.032 0.000 0.931 297 E CB 1.503 31.226 29.700 0.037 0.000 0.954 297 E HN 0.101 nan 8.360 nan 0.000 0.439 298 V N 2.121 121.975 119.914 -0.100 0.000 2.811 298 V HA 0.073 4.191 4.120 -0.002 0.000 0.302 298 V C -0.046 175.891 176.094 -0.263 0.000 1.063 298 V CA 0.370 62.523 62.300 -0.244 0.000 1.088 298 V CB 0.960 32.503 31.823 -0.467 0.000 0.982 298 V HN 0.676 nan 8.190 nan 0.000 0.485 299 N N 1.857 120.334 118.700 -0.371 0.000 3.039 299 N HA 0.557 5.296 4.740 -0.002 0.000 0.257 299 N C -1.792 173.370 175.510 -0.580 0.000 1.497 299 N CA -0.543 52.310 53.050 -0.329 0.000 0.861 299 N CB 1.391 39.835 38.487 -0.071 0.000 1.479 299 N HN 0.437 nan 8.380 nan 0.000 0.547 300 Y N -0.162 120.148 120.300 0.017 0.000 2.549 300 Y HA 0.845 5.394 4.550 -0.002 0.000 0.339 300 Y C -0.031 175.887 175.900 0.029 0.000 1.053 300 Y CA -0.761 57.348 58.100 0.016 0.000 1.105 300 Y CB 1.946 40.413 38.460 0.011 0.000 1.258 300 Y HN 0.568 nan 8.280 nan 0.000 0.478 301 A N 1.415 124.376 122.820 0.235 0.000 2.572 301 A HA 0.748 5.067 4.320 -0.002 0.000 0.295 301 A C -2.066 175.595 177.584 0.130 0.000 1.072 301 A CA -0.763 51.361 52.037 0.145 0.000 0.691 301 A CB 1.231 20.295 19.000 0.107 0.000 1.291 301 A HN 0.705 nan 8.150 nan 0.000 0.404 302 L N 1.530 122.814 121.223 0.102 0.000 2.265 302 L HA 0.529 4.867 4.340 -0.002 0.000 0.289 302 L C 0.084 177.019 176.870 0.109 0.000 1.033 302 L CA -0.189 54.709 54.840 0.096 0.000 0.814 302 L CB 1.408 43.510 42.059 0.072 0.000 1.203 302 L HN 0.898 nan 8.230 nan 0.000 0.423 303 E N 3.016 123.302 120.200 0.143 0.000 2.187 303 E HA 0.584 4.933 4.350 -0.002 0.000 0.268 303 E C -0.551 176.175 176.600 0.210 0.000 0.896 303 E CA -0.711 55.796 56.400 0.179 0.000 0.766 303 E CB 1.912 31.746 29.700 0.223 0.000 1.142 303 E HN 0.571 nan 8.360 nan 0.000 0.408 304 G N 2.666 111.561 108.800 0.158 0.000 2.468 304 G HA2 0.591 4.549 3.960 -0.002 0.000 0.315 304 G HA3 0.591 4.549 3.960 -0.002 0.000 0.315 304 G C -0.861 174.068 174.900 0.049 0.000 1.203 304 G CA -0.467 44.689 45.100 0.093 0.000 0.962 304 G HN 0.595 nan 8.290 nan 0.000 0.476 305 A N 2.653 125.501 122.820 0.047 0.000 2.271 305 A HA 0.671 4.990 4.320 -0.002 0.000 0.317 305 A C -0.349 176.919 177.584 -0.525 0.000 1.245 305 A CA -0.490 51.485 52.037 -0.102 0.000 0.857 305 A CB 1.441 20.722 19.000 0.469 0.000 1.175 305 A HN 0.706 nan 8.150 nan 0.000 0.512 306 V N 4.274 123.782 119.914 -0.677 0.000 2.350 306 V HA 0.187 4.305 4.120 -0.002 0.000 0.276 306 V C 0.460 176.333 176.094 -0.370 0.000 1.028 306 V CA -0.135 61.858 62.300 -0.511 0.000 0.860 306 V CB 0.377 31.996 31.823 -0.340 0.000 0.990 306 V HN 0.869 nan 8.190 nan 0.000 0.453 307 F N 3.195 123.044 119.950 -0.168 0.000 2.293 307 F HA 0.132 4.657 4.527 -0.002 0.000 0.300 307 F C 1.027 176.882 175.800 0.091 0.000 1.086 307 F CA 0.734 58.772 58.000 0.064 0.000 1.375 307 F CB -0.154 38.874 39.000 0.047 0.000 1.045 307 F HN 0.288 nan 8.300 nan 0.000 0.516 308 M N -1.135 118.554 119.600 0.149 0.000 2.267 308 M HA 0.576 5.055 4.480 -0.002 0.000 0.289 308 M C 0.089 176.407 176.300 0.030 0.000 1.043 308 M CA -0.208 55.127 55.300 0.058 0.000 0.928 308 M CB 2.019 34.570 32.600 -0.082 0.000 1.613 308 M HN -0.009 nan 8.290 nan 0.000 0.450 309 A N 2.421 125.271 122.820 0.050 0.000 1.958 309 A HA 0.637 4.956 4.320 -0.002 0.000 0.185 309 A C 1.384 179.004 177.584 0.060 0.000 1.833 309 A CA 0.642 52.720 52.037 0.069 0.000 1.630 309 A CB -0.922 18.153 19.000 0.125 0.000 1.437 309 A HN 0.841 nan 8.150 nan 0.000 0.732 310 G N 0.220 109.080 108.800 0.100 0.000 2.501 310 G HA2 0.130 4.089 3.960 -0.002 0.000 0.220 310 G HA3 0.130 4.089 3.960 -0.002 0.000 0.220 310 G C 1.404 176.338 174.900 0.057 0.000 1.114 310 G CA 1.695 46.846 45.100 0.084 0.000 0.757 310 G HN 1.024 nan 8.290 nan 0.000 0.559 311 A N 0.845 123.685 122.820 0.033 0.000 1.930 311 A HA 0.030 4.348 4.320 -0.002 0.000 0.217 311 A C 2.695 180.234 177.584 -0.075 0.000 1.175 311 A CA 2.059 54.089 52.037 -0.013 0.000 0.627 311 A CB -0.550 18.426 19.000 -0.040 0.000 0.815 311 A HN 0.299 nan 8.150 nan 0.000 0.443 312 S N 0.031 115.632 115.700 -0.165 0.000 2.365 312 S HA -0.192 4.276 4.470 -0.002 0.000 0.225 312 S C 1.712 176.397 174.600 0.142 0.000 1.039 312 S CA 1.766 59.864 58.200 -0.170 0.000 1.033 312 S CB -0.516 62.609 63.200 -0.125 0.000 0.887 312 S HN 0.498 nan 8.310 nan 0.000 0.447 313 I N 1.530 122.151 120.570 0.085 0.000 2.335 313 I HA -0.190 3.978 4.170 -0.002 0.000 0.251 313 I C 2.576 178.748 176.117 0.091 0.000 1.129 313 I CA 1.236 62.592 61.300 0.093 0.000 1.402 313 I CB -0.314 37.725 38.000 0.065 0.000 1.069 313 I HN 0.299 nan 8.210 nan 0.000 0.424 314 Q N -0.980 118.878 119.800 0.097 0.000 2.187 314 Q HA -0.222 4.117 4.340 -0.002 0.000 0.199 314 Q C 2.064 178.140 176.000 0.126 0.000 0.957 314 Q CA 1.178 57.033 55.803 0.086 0.000 0.857 314 Q CB -0.124 28.660 28.738 0.076 0.000 0.929 314 Q HN 0.660 nan 8.270 nan 0.000 0.453 315 W N 0.711 121.974 121.300 -0.062 0.000 2.388 315 W HA -0.123 4.537 4.660 -0.000 0.000 0.294 315 W C 1.299 177.808 176.519 -0.017 0.000 1.212 315 W CA 0.931 58.254 57.345 -0.036 0.000 1.271 315 W CB -0.182 29.235 29.460 -0.071 0.000 1.126 315 W HN 0.043 nan 8.180 nan 0.000 0.535 316 L N 0.635 121.861 121.223 0.006 0.000 2.012 316 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 316 L C 2.844 179.531 176.870 -0.305 0.000 1.073 316 L CA 2.136 56.813 54.840 -0.272 0.000 0.748 316 L CB -0.924 41.085 42.059 -0.083 0.000 0.891 316 L HN 0.064 nan 8.230 nan 0.000 0.431 317 R N -0.420 119.980 120.500 -0.166 0.000 2.100 317 R HA -0.099 4.240 4.340 -0.002 0.000 0.220 317 R C 1.655 177.878 176.300 -0.129 0.000 1.091 317 R CA 1.255 57.270 56.100 -0.141 0.000 0.986 317 R CB 0.076 30.332 30.300 -0.073 0.000 0.888 317 R HN 0.271 nan 8.270 nan 0.000 0.444 318 D N 0.358 120.698 120.400 -0.099 0.000 2.146 318 D HA -0.077 4.562 4.640 -0.002 0.000 0.209 318 D C 1.737 177.966 176.300 -0.118 0.000 0.973 318 D CA 1.086 55.046 54.000 -0.067 0.000 0.860 318 D CB -0.078 40.725 40.800 0.004 0.000 1.015 318 D HN 0.120 nan 8.370 nan 0.000 0.465 319 E N -0.086 120.001 120.200 -0.188 0.000 2.016 319 E HA 0.014 4.362 4.350 -0.002 0.000 0.190 319 E C 1.984 178.331 176.600 -0.421 0.000 0.985 319 E CA 0.750 56.988 56.400 -0.269 0.000 0.802 319 E CB -0.141 29.404 29.700 -0.257 0.000 0.762 319 E HN 0.079 nan 8.360 nan 0.000 0.448 320 M N -0.141 119.020 119.600 -0.732 0.000 2.394 320 M HA 0.020 4.499 4.480 -0.002 0.000 0.264 320 M C 0.538 176.612 176.300 -0.377 0.000 1.073 320 M CA 0.637 55.553 55.300 -0.640 0.000 1.111 320 M CB -0.473 31.561 32.600 -0.943 0.000 1.401 320 M HN -0.014 nan 8.290 nan 0.000 0.448 321 K N 0.428 120.637 120.400 -0.318 0.000 3.069 321 K HA -0.169 4.150 4.320 -0.002 0.000 0.267 321 K C 0.648 177.119 176.600 -0.215 0.000 1.082 321 K CA 0.419 56.578 56.287 -0.213 0.000 0.782 321 K CB -1.795 30.609 32.500 -0.159 0.000 1.230 321 K HN 0.511 nan 8.250 nan 0.000 0.488 322 L N -1.485 119.576 121.223 -0.269 0.000 2.558 322 L HA 0.282 4.621 4.340 -0.002 0.000 0.225 322 L C 1.085 177.739 176.870 -0.359 0.000 1.128 322 L CA -0.104 54.568 54.840 -0.281 0.000 0.868 322 L CB -0.455 41.443 42.059 -0.269 0.000 1.006 322 L HN 0.238 nan 8.230 nan 0.000 0.454 323 I N -4.177 116.215 120.570 -0.298 0.000 2.892 323 I HA 0.478 4.647 4.170 -0.002 0.000 0.306 323 I C 0.110 176.145 176.117 -0.136 0.000 1.078 323 I CA -0.804 60.317 61.300 -0.299 0.000 1.032 323 I CB 1.712 39.546 38.000 -0.277 0.000 1.229 323 I HN -0.165 nan 8.210 nan 0.000 0.435 324 N N 1.554 120.220 118.700 -0.057 0.000 2.409 324 N HA 0.031 4.770 4.740 -0.002 0.000 0.174 324 N C -0.475 175.036 175.510 0.003 0.000 1.037 324 N CA 0.667 53.707 53.050 -0.017 0.000 0.898 324 N CB 0.179 38.668 38.487 0.004 0.000 1.010 324 N HN 0.816 nan 8.380 nan 0.000 0.445 325 D N -1.192 119.222 120.400 0.024 0.000 2.859 325 D HA 0.483 5.122 4.640 -0.002 0.000 0.223 325 D C 0.547 176.892 176.300 0.076 0.000 1.218 325 D CA -0.481 53.553 54.000 0.057 0.000 0.850 325 D CB 1.465 42.321 40.800 0.093 0.000 1.656 325 D HN -0.037 nan 8.370 nan 0.000 0.484 326 A N 2.394 125.266 122.820 0.086 0.000 1.893 326 A HA -0.308 4.011 4.320 -0.002 0.000 0.222 326 A C 1.930 179.619 177.584 0.175 0.000 1.309 326 A CA 2.397 54.498 52.037 0.107 0.000 0.681 326 A CB -1.596 17.469 19.000 0.108 0.000 0.842 326 A HN 0.784 nan 8.150 nan 0.000 0.468 327 Y N 1.468 121.800 120.300 0.053 0.000 2.556 327 Y HA -0.171 4.378 4.550 -0.001 0.000 0.290 327 Y C 1.462 177.428 175.900 0.110 0.000 1.149 327 Y CA 1.359 59.499 58.100 0.068 0.000 1.329 327 Y CB -0.490 38.001 38.460 0.052 0.000 0.975 327 Y HN 0.423 nan 8.280 nan 0.000 0.561 328 D N -0.783 119.664 120.400 0.080 0.000 2.183 328 D HA -0.156 4.483 4.640 -0.002 0.000 0.203 328 D C 2.410 178.893 176.300 0.305 0.000 0.969 328 D CA 1.383 55.466 54.000 0.140 0.000 0.842 328 D CB -0.323 40.645 40.800 0.281 0.000 0.957 328 D HN 0.505 nan 8.370 nan 0.000 0.484 329 S N 1.141 116.939 115.700 0.163 0.000 2.390 329 S HA -0.353 4.115 4.470 -0.002 0.000 0.234 329 S C 1.928 176.599 174.600 0.119 0.000 1.063 329 S CA 1.781 60.048 58.200 0.112 0.000 1.108 329 S CB -0.731 62.511 63.200 0.070 0.000 0.975 329 S HN 0.365 nan 8.310 nan 0.000 0.442 330 E N 0.397 120.665 120.200 0.115 0.000 2.048 330 E HA -0.262 4.087 4.350 -0.002 0.000 0.202 330 E C 1.892 178.516 176.600 0.040 0.000 1.021 330 E CA 1.629 58.077 56.400 0.080 0.000 0.825 330 E CB -0.457 29.324 29.700 0.136 0.000 0.756 330 E HN 0.603 nan 8.360 nan 0.000 0.454 331 Y N 0.389 120.632 120.300 -0.094 0.000 1.956 331 Y HA -0.331 4.217 4.550 -0.003 0.000 0.258 331 Y C 1.972 177.723 175.900 -0.248 0.000 1.152 331 Y CA 2.228 60.202 58.100 -0.209 0.000 1.093 331 Y CB -1.232 37.030 38.460 -0.330 0.000 0.945 331 Y HN 0.135 nan 8.280 nan 0.000 0.488 332 F N 0.083 119.794 119.950 -0.398 0.000 2.065 332 F HA -0.276 4.249 4.527 -0.003 0.000 0.298 332 F C 2.751 178.298 175.800 -0.423 0.000 1.112 332 F CA 2.037 59.739 58.000 -0.498 0.000 1.212 332 F CB -1.341 37.496 39.000 -0.271 0.000 0.975 332 F HN 0.184 nan 8.300 nan 0.000 0.476 333 A N -0.347 122.397 122.820 -0.126 0.000 1.986 333 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 333 A C 2.031 179.298 177.584 -0.528 0.000 1.171 333 A CA 2.176 53.986 52.037 -0.379 0.000 0.640 333 A CB -1.506 17.163 19.000 -0.551 0.000 0.811 333 A HN 0.464 nan 8.150 nan 0.000 0.451 334 T N -3.457 110.829 114.554 -0.446 0.000 3.219 334 T HA 0.201 4.550 4.350 -0.002 0.000 0.249 334 T C 1.112 175.650 174.700 -0.269 0.000 1.099 334 T CA 0.442 62.334 62.100 -0.347 0.000 0.988 334 T CB -0.003 68.745 68.868 -0.200 0.000 0.999 334 T HN 0.393 nan 8.240 nan 0.000 0.550 335 K N 1.285 121.481 120.400 -0.340 0.000 2.444 335 K HA 0.253 4.572 4.320 -0.002 0.000 0.193 335 K C 0.586 177.063 176.600 -0.206 0.000 1.024 335 K CA 0.048 56.147 56.287 -0.314 0.000 1.077 335 K CB 0.404 32.617 32.500 -0.479 0.000 0.833 335 K HN 0.543 nan 8.250 nan 0.000 0.517 336 V N -3.145 116.664 119.914 -0.174 0.000 3.160 336 V HA 0.247 4.366 4.120 -0.002 0.000 0.310 336 V C 0.387 176.464 176.094 -0.028 0.000 1.181 336 V CA -0.920 61.331 62.300 -0.083 0.000 1.047 336 V CB 2.076 33.861 31.823 -0.064 0.000 1.068 336 V HN -0.120 nan 8.190 nan 0.000 0.441 337 Q N 1.277 121.103 119.800 0.043 0.000 2.376 337 Q HA 0.237 4.575 4.340 -0.002 0.000 0.206 337 Q C -0.092 175.966 176.000 0.097 0.000 0.921 337 Q CA 1.089 56.931 55.803 0.065 0.000 0.911 337 Q CB 0.276 29.058 28.738 0.073 0.000 1.032 337 Q HN 1.013 nan 8.270 nan 0.000 0.510 338 N N -1.437 117.330 118.700 0.110 0.000 3.364 338 N HA 0.050 4.788 4.740 -0.002 0.000 0.294 338 N C 0.103 175.694 175.510 0.135 0.000 1.562 338 N CA -0.110 53.005 53.050 0.107 0.000 0.862 338 N CB 0.092 38.638 38.487 0.100 0.000 1.691 338 N HN -0.155 nan 8.380 nan 0.000 0.572 339 T N -2.772 111.816 114.554 0.057 0.000 3.129 339 T HA 0.077 4.426 4.350 -0.002 0.000 0.251 339 T C 0.470 175.064 174.700 -0.178 0.000 1.117 339 T CA 0.699 62.816 62.100 0.028 0.000 1.034 339 T CB -0.906 67.950 68.868 -0.021 0.000 0.968 339 T HN 0.732 nan 8.240 nan 0.000 0.526 340 N N 0.376 118.939 118.700 -0.228 0.000 2.735 340 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 340 N C 1.000 176.435 175.510 -0.124 0.000 1.083 340 N CA 1.455 54.322 53.050 -0.304 0.000 0.703 340 N CB -1.468 36.484 38.487 -0.892 0.000 1.005 340 N HN 1.056 nan 8.380 nan 0.000 0.550 341 G N -3.267 105.544 108.800 0.019 0.000 2.234 341 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.235 341 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.235 341 G C 0.187 175.221 174.900 0.222 0.000 0.997 341 G CA 0.093 45.271 45.100 0.129 0.000 0.623 341 G HN 0.702 nan 8.290 nan 0.000 0.514 342 V N 0.857 120.852 119.914 0.134 0.000 2.811 342 V HA 0.543 4.662 4.120 -0.002 0.000 0.302 342 V C 0.088 176.379 176.094 0.328 0.000 1.063 342 V CA 0.158 62.587 62.300 0.214 0.000 1.088 342 V CB 0.926 32.822 31.823 0.122 0.000 0.982 342 V HN 0.270 nan 8.190 nan 0.000 0.485 343 Y N 1.597 122.004 120.300 0.178 0.000 2.457 343 Y HA 0.604 5.153 4.550 -0.002 0.000 0.343 343 Y C -0.179 175.878 175.900 0.261 0.000 0.994 343 Y CA -0.894 57.359 58.100 0.254 0.000 1.031 343 Y CB 2.134 40.732 38.460 0.231 0.000 1.246 343 Y HN 0.336 nan 8.280 nan 0.000 0.449 344 V N 3.390 123.558 119.914 0.424 0.000 2.581 344 V HA 0.617 4.736 4.120 -0.002 0.000 0.303 344 V C -0.638 175.679 176.094 0.372 0.000 1.041 344 V CA -0.978 61.507 62.300 0.309 0.000 0.907 344 V CB 1.838 33.807 31.823 0.243 0.000 0.994 344 V HN 0.491 nan 8.190 nan 0.000 0.442 345 V N 5.610 125.645 119.914 0.202 0.000 2.320 345 V HA 0.288 4.407 4.120 -0.002 0.000 0.268 345 V C -2.091 174.073 176.094 0.116 0.000 1.021 345 V CA -1.209 61.169 62.300 0.130 0.000 0.813 345 V CB 1.599 33.422 31.823 -0.000 0.000 1.054 345 V HN 0.831 nan 8.190 nan 0.000 0.444 346 P HA 0.076 nan 4.420 nan 0.000 0.286 346 P C 0.729 178.302 177.300 0.455 0.000 1.577 346 P CA 0.139 63.540 63.100 0.501 0.000 0.805 346 P CB -0.071 31.796 31.700 0.278 0.000 1.706 347 A N -0.259 122.666 122.820 0.175 0.000 2.900 347 A HA 0.079 4.398 4.320 -0.002 0.000 0.246 347 A C 0.726 178.381 177.584 0.119 0.000 1.725 347 A CA -0.234 51.878 52.037 0.124 0.000 1.400 347 A CB -1.703 17.304 19.000 0.011 0.000 0.973 347 A HN 0.070 nan 8.150 nan 0.000 0.635 348 F N -0.758 119.107 119.950 -0.142 0.000 2.451 348 F HA 0.008 4.534 4.527 -0.003 0.000 0.299 348 F C 2.000 177.714 175.800 -0.143 0.000 1.101 348 F CA 1.429 59.306 58.000 -0.205 0.000 1.436 348 F CB -0.302 38.514 39.000 -0.307 0.000 1.074 348 F HN 0.323 nan 8.300 nan 0.000 0.553 349 T N -0.588 114.050 114.554 0.140 0.000 3.399 349 T HA 0.522 4.870 4.350 -0.002 0.000 0.305 349 T C 0.307 175.044 174.700 0.061 0.000 0.983 349 T CA 0.480 62.593 62.100 0.022 0.000 0.967 349 T CB -0.635 68.169 68.868 -0.106 0.000 1.186 349 T HN 0.517 nan 8.240 nan 0.000 0.504 350 G N 0.945 109.828 108.800 0.138 0.000 2.500 350 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.209 350 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.209 350 G C -0.276 174.770 174.900 0.242 0.000 1.283 350 G CA -0.310 44.899 45.100 0.182 0.000 0.960 350 G HN 0.136 nan 8.290 nan 0.000 0.528 351 L N 0.962 122.299 121.223 0.190 0.000 2.416 351 L HA 0.679 5.017 4.340 -0.002 0.000 0.188 351 L C 2.006 178.567 176.870 -0.515 0.000 1.145 351 L CA 2.981 57.807 54.840 -0.023 0.000 0.826 351 L CB -0.818 41.225 42.059 -0.026 0.000 1.064 351 L HN 2.698 nan 8.230 nan 0.000 0.490 352 G N -1.378 106.928 108.800 -0.823 0.000 2.592 352 G HA2 0.171 4.129 3.960 -0.002 0.000 0.684 352 G HA3 0.171 4.129 3.960 -0.002 0.000 0.684 352 G C -0.439 173.392 174.900 -1.783 0.000 1.291 352 G CA -0.493 43.467 45.100 -1.900 0.000 0.891 352 G HN 0.645 nan 8.290 nan 0.000 0.544 353 A N 0.339 122.076 122.820 -1.804 0.000 2.462 353 A HA 0.690 5.009 4.320 -0.002 0.000 0.243 353 A C -0.817 176.347 177.584 -0.701 0.000 1.076 353 A CA -0.116 51.207 52.037 -1.190 0.000 0.773 353 A CB 0.498 19.220 19.000 -0.463 0.000 1.010 353 A HN 0.659 nan 8.150 nan 0.000 0.493 354 P HA 0.155 nan 4.420 nan 0.000 0.266 354 P C -0.083 176.896 177.300 -0.535 0.000 1.381 354 P CA 0.487 63.243 63.100 -0.573 0.000 0.940 354 P CB -0.033 31.416 31.700 -0.419 0.000 1.435 355 Y N -1.462 118.561 120.300 -0.462 0.000 2.205 355 Y HA 0.122 4.671 4.550 -0.002 0.000 0.292 355 Y C 0.442 176.279 175.900 -0.105 0.000 1.119 355 Y CA 0.248 58.216 58.100 -0.219 0.000 1.117 355 Y CB -0.917 37.456 38.460 -0.145 0.000 1.037 355 Y HN -0.176 nan 8.280 nan 0.000 0.510 356 W N 1.516 122.904 121.300 0.146 0.000 4.116 356 W HA -0.152 4.507 4.660 -0.002 0.000 0.438 356 W C -0.994 175.606 176.519 0.134 0.000 1.762 356 W CA 0.126 57.537 57.345 0.109 0.000 0.690 356 W CB -1.363 28.171 29.460 0.124 0.000 2.907 356 W HN 0.168 nan 8.180 nan 0.000 0.846 357 D N 1.252 121.798 120.400 0.243 0.000 2.375 357 D HA 0.362 5.000 4.640 -0.002 0.000 0.259 357 D C -1.165 175.210 176.300 0.125 0.000 1.235 357 D CA -2.086 52.032 54.000 0.196 0.000 0.924 357 D CB 1.496 42.411 40.800 0.191 0.000 1.143 357 D HN -0.197 nan 8.370 nan 0.000 0.529 358 P HA -0.103 nan 4.420 nan 0.000 0.222 358 P C 0.447 177.583 177.300 -0.274 0.000 1.147 358 P CA 0.962 63.900 63.100 -0.270 0.000 0.790 358 P CB -0.037 31.247 31.700 -0.693 0.000 0.780 359 Y N -0.652 119.724 120.300 0.126 0.000 2.510 359 Y HA 0.365 4.914 4.550 -0.002 0.000 0.273 359 Y C 1.591 177.593 175.900 0.170 0.000 1.119 359 Y CA -0.462 57.724 58.100 0.143 0.000 1.286 359 Y CB -0.976 37.580 38.460 0.161 0.000 1.061 359 Y HN -0.165 nan 8.280 nan 0.000 0.542 360 A N 1.594 124.558 122.820 0.240 0.000 2.445 360 A HA 0.482 4.801 4.320 -0.002 0.000 0.242 360 A C 0.331 177.983 177.584 0.113 0.000 1.075 360 A CA -0.355 51.783 52.037 0.168 0.000 0.777 360 A CB 0.358 19.398 19.000 0.065 0.000 1.013 360 A HN 0.149 nan 8.150 nan 0.000 0.493 361 R N 0.305 120.818 120.500 0.023 0.000 2.960 361 R HA 0.603 4.941 4.340 -0.002 0.000 0.249 361 R C 0.420 176.518 176.300 -0.337 0.000 1.192 361 R CA -0.274 55.733 56.100 -0.157 0.000 1.035 361 R CB 0.851 31.022 30.300 -0.214 0.000 1.234 361 R HN 0.872 nan 8.270 nan 0.000 0.493 362 G N -0.465 107.976 108.800 -0.598 0.000 2.444 362 G HA2 0.536 4.495 3.960 -0.002 0.000 0.268 362 G HA3 0.536 4.495 3.960 -0.002 0.000 0.268 362 G C -0.982 173.508 174.900 -0.684 0.000 1.203 362 G CA -0.010 44.620 45.100 -0.785 0.000 0.835 362 G HN 0.570 nan 8.290 nan 0.000 0.543 363 A N 1.299 123.807 122.820 -0.520 0.000 2.574 363 A HA 0.685 5.004 4.320 -0.002 0.000 0.297 363 A C -0.731 176.501 177.584 -0.586 0.000 1.062 363 A CA -0.652 51.000 52.037 -0.642 0.000 0.686 363 A CB 1.235 19.753 19.000 -0.802 0.000 1.285 363 A HN 0.688 nan 8.150 nan 0.000 0.403 364 I N 1.072 121.241 120.570 -0.669 0.000 2.441 364 I HA 0.606 4.775 4.170 -0.002 0.000 0.295 364 I C -1.205 174.609 176.117 -0.504 0.000 0.994 364 I CA -0.324 60.744 61.300 -0.387 0.000 1.144 364 I CB 1.338 39.239 38.000 -0.167 0.000 1.314 364 I HN 0.550 nan 8.210 nan 0.000 0.445 365 F N 1.302 121.260 119.950 0.012 0.000 2.577 365 F HA 0.615 5.141 4.527 -0.002 0.000 0.318 365 F C 1.030 176.854 175.800 0.039 0.000 1.065 365 F CA -0.778 57.219 58.000 -0.006 0.000 0.929 365 F CB 1.870 40.824 39.000 -0.077 0.000 1.237 365 F HN 0.699 nan 8.300 nan 0.000 0.468 366 G N 1.753 110.683 108.800 0.216 0.000 2.221 366 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.265 366 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.265 366 G C -0.302 174.651 174.900 0.089 0.000 1.041 366 G CA -0.439 44.738 45.100 0.128 0.000 0.807 366 G HN 0.565 nan 8.290 nan 0.000 0.502 367 L N 0.952 122.216 121.223 0.068 0.000 2.453 367 L HA 0.529 4.867 4.340 -0.002 0.000 0.272 367 L C 1.165 178.054 176.870 0.032 0.000 1.182 367 L CA 0.922 55.787 54.840 0.042 0.000 0.858 367 L CB 0.844 42.916 42.059 0.022 0.000 1.120 367 L HN 0.525 nan 8.230 nan 0.000 0.474 368 T N -0.761 113.810 114.554 0.028 0.000 2.868 368 T HA 0.345 4.694 4.350 -0.002 0.000 0.306 368 T C 0.879 175.597 174.700 0.029 0.000 1.224 368 T CA -1.001 61.113 62.100 0.023 0.000 1.012 368 T CB 1.770 70.649 68.868 0.018 0.000 1.221 368 T HN 0.480 nan 8.240 nan 0.000 0.499 369 R N 0.731 121.247 120.500 0.026 0.000 2.159 369 R HA -0.169 4.170 4.340 -0.002 0.000 0.252 369 R C 2.197 178.521 176.300 0.039 0.000 1.144 369 R CA 2.389 58.506 56.100 0.027 0.000 0.961 369 R CB -1.041 29.272 30.300 0.022 0.000 0.877 369 R HN 0.898 nan 8.270 nan 0.000 0.444 370 G N 0.045 108.873 108.800 0.047 0.000 2.985 370 G HA2 0.115 4.074 3.960 -0.002 0.000 0.209 370 G HA3 0.115 4.074 3.960 -0.002 0.000 0.209 370 G C 0.282 175.266 174.900 0.139 0.000 1.165 370 G CA -0.220 44.924 45.100 0.073 0.000 0.776 370 G HN 0.028 nan 8.290 nan 0.000 0.541 371 V N 2.916 122.908 119.914 0.130 0.000 2.439 371 V HA 0.170 4.289 4.120 -0.002 0.000 0.271 371 V C -0.061 176.164 176.094 0.218 0.000 1.040 371 V CA -1.051 61.409 62.300 0.267 0.000 1.002 371 V CB 0.094 32.006 31.823 0.149 0.000 1.000 371 V HN 0.481 nan 8.190 nan 0.000 0.477 372 N N 4.908 123.737 118.700 0.215 0.000 2.530 372 N HA 0.514 5.252 4.740 -0.002 0.000 0.283 372 N C 1.062 176.563 175.510 -0.016 0.000 1.238 372 N CA -0.343 52.720 53.050 0.021 0.000 0.971 372 N CB 1.150 39.583 38.487 -0.091 0.000 1.195 372 N HN 0.416 nan 8.380 nan 0.000 0.583 373 A N 0.474 123.265 122.820 -0.049 0.000 1.927 373 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 373 A C 1.664 179.195 177.584 -0.088 0.000 1.185 373 A CA 1.827 53.827 52.037 -0.062 0.000 0.639 373 A CB -1.008 17.944 19.000 -0.081 0.000 0.820 373 A HN 0.741 nan 8.150 nan 0.000 0.451 374 N N -0.394 118.219 118.700 -0.146 0.000 2.205 374 N HA -0.169 4.569 4.740 -0.002 0.000 0.186 374 N C 1.380 176.793 175.510 -0.161 0.000 1.015 374 N CA 1.812 54.763 53.050 -0.164 0.000 0.862 374 N CB -0.723 37.630 38.487 -0.224 0.000 0.986 374 N HN 0.822 nan 8.380 nan 0.000 0.429 375 H N 0.073 119.123 119.070 -0.034 0.000 2.395 375 H HA 0.134 4.689 4.556 -0.002 0.000 0.299 375 H C 2.047 177.365 175.328 -0.017 0.000 1.070 375 H CA 0.616 56.647 56.048 -0.030 0.000 1.356 375 H CB 0.197 29.959 29.762 -0.001 0.000 1.401 375 H HN 0.120 nan 8.280 nan 0.000 0.524 376 I N 0.580 121.219 120.570 0.115 0.000 2.113 376 I HA -0.281 3.887 4.170 -0.002 0.000 0.238 376 I C 2.135 178.293 176.117 0.067 0.000 1.070 376 I CA 1.472 62.828 61.300 0.094 0.000 1.332 376 I CB -0.393 37.652 38.000 0.076 0.000 1.044 376 I HN 0.258 nan 8.210 nan 0.000 0.402 377 I N 0.551 121.126 120.570 0.008 0.000 2.145 377 I HA -0.375 3.793 4.170 -0.002 0.000 0.244 377 I C 2.809 178.919 176.117 -0.012 0.000 1.075 377 I CA 1.646 62.936 61.300 -0.016 0.000 1.332 377 I CB -0.455 37.489 38.000 -0.093 0.000 1.033 377 I HN 0.237 nan 8.210 nan 0.000 0.410 378 R N 1.002 121.472 120.500 -0.050 0.000 2.152 378 R HA -0.165 4.174 4.340 -0.002 0.000 0.232 378 R C 2.233 178.515 176.300 -0.029 0.000 1.117 378 R CA 1.336 57.383 56.100 -0.089 0.000 0.981 378 R CB -0.161 30.047 30.300 -0.154 0.000 0.870 378 R HN 0.395 nan 8.270 nan 0.000 0.451 379 A N 0.095 122.925 122.820 0.018 0.000 1.855 379 A HA -0.104 4.215 4.320 -0.002 0.000 0.215 379 A C 2.124 179.743 177.584 0.058 0.000 1.191 379 A CA 1.861 53.919 52.037 0.035 0.000 0.613 379 A CB -1.031 18.032 19.000 0.105 0.000 0.829 379 A HN 0.436 nan 8.150 nan 0.000 0.442 380 T N 1.178 115.789 114.554 0.095 0.000 2.620 380 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 380 T C 1.807 176.541 174.700 0.057 0.000 1.044 380 T CA 1.815 63.984 62.100 0.115 0.000 1.161 380 T CB -0.658 68.295 68.868 0.141 0.000 0.862 380 T HN 0.372 nan 8.240 nan 0.000 0.438 381 L N 0.752 121.992 121.223 0.028 0.000 1.971 381 L HA -0.184 4.155 4.340 -0.002 0.000 0.215 381 L C 2.732 179.524 176.870 -0.130 0.000 1.072 381 L CA 1.925 56.764 54.840 -0.001 0.000 0.758 381 L CB -0.905 41.227 42.059 0.121 0.000 0.889 381 L HN 0.425 nan 8.230 nan 0.000 0.433 382 E N 0.362 120.409 120.200 -0.255 0.000 2.160 382 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 382 E C 2.224 178.478 176.600 -0.576 0.000 0.991 382 E CA 1.469 57.533 56.400 -0.560 0.000 0.810 382 E CB -0.166 28.990 29.700 -0.907 0.000 0.742 382 E HN 0.588 nan 8.360 nan 0.000 0.466 383 S N 1.147 116.747 115.700 -0.166 0.000 2.383 383 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 383 S C 2.039 176.525 174.600 -0.190 0.000 1.030 383 S CA 0.811 59.014 58.200 0.005 0.000 1.002 383 S CB -0.514 62.934 63.200 0.413 0.000 0.829 383 S HN 0.160 nan 8.310 nan 0.000 0.467 384 I N 2.809 123.309 120.570 -0.117 0.000 2.069 384 I HA -0.261 3.907 4.170 -0.002 0.000 0.237 384 I C 3.096 179.132 176.117 -0.135 0.000 1.053 384 I CA 1.434 62.696 61.300 -0.064 0.000 1.311 384 I CB -0.905 37.084 38.000 -0.018 0.000 1.030 384 I HN 0.391 nan 8.210 nan 0.000 0.398 385 A N 0.176 122.858 122.820 -0.230 0.000 1.927 385 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 385 A C 2.207 179.563 177.584 -0.380 0.000 1.185 385 A CA 2.060 53.931 52.037 -0.276 0.000 0.639 385 A CB -1.165 17.739 19.000 -0.160 0.000 0.820 385 A HN 0.440 nan 8.150 nan 0.000 0.451 386 Y N -0.422 119.657 120.300 -0.368 0.000 2.089 386 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 386 Y C 2.723 178.357 175.900 -0.442 0.000 1.139 386 Y CA 1.316 59.014 58.100 -0.669 0.000 1.123 386 Y CB -1.333 35.849 38.460 -2.131 0.000 0.980 386 Y HN 0.436 nan 8.280 nan 0.000 0.493 387 Q N -0.823 118.818 119.800 -0.264 0.000 2.142 387 Q HA -0.270 4.069 4.340 -0.002 0.000 0.213 387 Q C 2.269 178.272 176.000 0.005 0.000 1.004 387 Q CA 2.703 58.523 55.803 0.028 0.000 0.883 387 Q CB -0.540 28.218 28.738 0.034 0.000 0.939 387 Q HN 0.432 nan 8.270 nan 0.000 0.413 388 T N -0.264 114.262 114.554 -0.047 0.000 2.746 388 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 388 T C 1.652 176.323 174.700 -0.048 0.000 1.039 388 T CA 1.471 63.538 62.100 -0.055 0.000 1.142 388 T CB -0.158 68.687 68.868 -0.039 0.000 0.866 388 T HN 0.244 nan 8.240 nan 0.000 0.444 389 R N 0.997 121.468 120.500 -0.048 0.000 2.091 389 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 389 R C 1.927 178.245 176.300 0.030 0.000 1.136 389 R CA 2.036 58.087 56.100 -0.083 0.000 0.959 389 R CB -0.361 29.818 30.300 -0.202 0.000 0.856 389 R HN 0.309 nan 8.270 nan 0.000 0.437 390 D N -0.108 120.396 120.400 0.173 0.000 2.106 390 D HA -0.194 4.445 4.640 -0.002 0.000 0.191 390 D C 1.926 178.228 176.300 0.003 0.000 0.997 390 D CA 2.032 56.131 54.000 0.166 0.000 0.834 390 D CB -0.564 40.320 40.800 0.139 0.000 0.956 390 D HN 0.354 nan 8.370 nan 0.000 0.448 391 V N -0.415 119.474 119.914 -0.042 0.000 2.488 391 V HA -0.052 4.066 4.120 -0.002 0.000 0.246 391 V C 2.409 178.477 176.094 -0.044 0.000 1.046 391 V CA 0.925 63.185 62.300 -0.066 0.000 1.053 391 V CB -0.921 30.849 31.823 -0.087 0.000 0.679 391 V HN 0.151 nan 8.190 nan 0.000 0.458 392 L N 0.140 121.335 121.223 -0.047 0.000 2.127 392 L HA -0.155 4.183 4.340 -0.002 0.000 0.211 392 L C 2.823 179.667 176.870 -0.043 0.000 1.089 392 L CA 2.141 56.952 54.840 -0.049 0.000 0.757 392 L CB -0.356 41.664 42.059 -0.064 0.000 0.899 392 L HN 0.429 nan 8.230 nan 0.000 0.434 393 E N -0.146 120.031 120.200 -0.038 0.000 2.046 393 E HA -0.185 4.163 4.350 -0.002 0.000 0.190 393 E C 2.221 178.813 176.600 -0.015 0.000 0.982 393 E CA 1.042 57.426 56.400 -0.027 0.000 0.800 393 E CB -0.225 29.471 29.700 -0.006 0.000 0.756 393 E HN 0.660 nan 8.360 nan 0.000 0.449 394 A N 1.686 124.498 122.820 -0.014 0.000 1.903 394 A HA -0.279 4.039 4.320 -0.002 0.000 0.219 394 A C 2.246 179.831 177.584 0.002 0.000 1.191 394 A CA 2.125 54.158 52.037 -0.007 0.000 0.638 394 A CB -0.652 18.335 19.000 -0.022 0.000 0.823 394 A HN 0.218 nan 8.150 nan 0.000 0.451 395 M N -0.602 118.996 119.600 -0.003 0.000 2.180 395 M HA -0.291 4.188 4.480 -0.002 0.000 0.260 395 M C 2.329 178.624 176.300 -0.008 0.000 1.071 395 M CA 2.435 57.735 55.300 0.000 0.000 1.096 395 M CB -0.414 32.182 32.600 -0.007 0.000 1.276 395 M HN 0.533 nan 8.290 nan 0.000 0.426 396 Q N -0.131 119.656 119.800 -0.022 0.000 2.308 396 Q HA -0.178 4.161 4.340 -0.002 0.000 0.209 396 Q C 1.841 177.831 176.000 -0.017 0.000 0.985 396 Q CA 1.384 57.169 55.803 -0.030 0.000 0.881 396 Q CB -0.518 28.192 28.738 -0.046 0.000 0.917 396 Q HN 0.688 nan 8.270 nan 0.000 0.443 397 A N 1.615 124.431 122.820 -0.007 0.000 1.839 397 A HA -0.214 4.105 4.320 -0.002 0.000 0.213 397 A C 1.625 179.211 177.584 0.004 0.000 1.274 397 A CA 1.434 53.472 52.037 0.002 0.000 0.608 397 A CB -0.845 18.160 19.000 0.008 0.000 0.920 397 A HN 0.199 nan 8.150 nan 0.000 0.465 398 D N 0.158 120.565 120.400 0.011 0.000 2.268 398 D HA -0.256 4.383 4.640 -0.002 0.000 0.189 398 D C 2.460 178.765 176.300 0.008 0.000 1.010 398 D CA 2.575 56.584 54.000 0.015 0.000 0.862 398 D CB -0.750 40.066 40.800 0.026 0.000 0.943 398 D HN 0.561 nan 8.370 nan 0.000 0.451 399 S N -0.894 114.809 115.700 0.005 0.000 2.359 399 S HA -0.109 4.360 4.470 -0.002 0.000 0.222 399 S C 2.058 176.654 174.600 -0.007 0.000 1.038 399 S CA 2.347 60.546 58.200 -0.000 0.000 1.051 399 S CB -0.720 62.477 63.200 -0.005 0.000 0.944 399 S HN 0.581 nan 8.310 nan 0.000 0.433 400 G N 0.429 109.222 108.800 -0.012 0.000 2.195 400 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.246 400 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.246 400 G C -0.111 174.774 174.900 -0.026 0.000 0.984 400 G CA 0.137 45.228 45.100 -0.014 0.000 0.633 400 G HN 0.703 nan 8.290 nan 0.000 0.525 401 I N -0.136 120.413 120.570 -0.035 0.000 2.437 401 I HA 0.698 4.867 4.170 -0.002 0.000 0.298 401 I C 0.433 176.493 176.117 -0.096 0.000 0.984 401 I CA -1.527 59.738 61.300 -0.059 0.000 1.214 401 I CB 1.763 39.731 38.000 -0.054 0.000 1.365 401 I HN 0.147 nan 8.210 nan 0.000 0.469 402 R N 4.777 125.183 120.500 -0.157 0.000 2.247 402 R HA 0.555 4.894 4.340 -0.002 0.000 0.329 402 R C -1.261 174.785 176.300 -0.423 0.000 1.014 402 R CA -0.613 55.340 56.100 -0.244 0.000 0.907 402 R CB 0.287 30.444 30.300 -0.238 0.000 1.146 402 R HN 0.492 nan 8.270 nan 0.000 0.499 403 L N 3.631 124.688 121.223 -0.278 0.000 2.461 403 L HA 0.079 4.418 4.340 -0.002 0.000 0.272 403 L C 1.179 177.844 176.870 -0.341 0.000 1.197 403 L CA 0.588 55.284 54.840 -0.241 0.000 0.836 403 L CB 0.491 42.490 42.059 -0.100 0.000 1.105 403 L HN 0.685 nan 8.230 nan 0.000 0.477 404 H N 1.179 120.244 119.070 -0.007 0.000 2.740 404 H HA 0.595 5.150 4.556 -0.002 0.000 0.265 404 H C 0.034 175.360 175.328 -0.004 0.000 0.978 404 H CA 0.554 56.598 56.048 -0.007 0.000 1.198 404 H CB 0.906 30.665 29.762 -0.006 0.000 1.467 404 H HN 0.622 nan 8.280 nan 0.000 0.511 405 A N 0.336 123.222 122.820 0.110 0.000 2.602 405 A HA 0.532 4.851 4.320 -0.002 0.000 0.290 405 A C -1.728 175.884 177.584 0.047 0.000 1.114 405 A CA -0.590 51.491 52.037 0.074 0.000 0.683 405 A CB 1.522 20.563 19.000 0.069 0.000 1.281 405 A HN 0.100 nan 8.150 nan 0.000 0.416 406 L N 1.244 122.498 121.223 0.052 0.000 2.372 406 L HA 0.522 4.860 4.340 -0.002 0.000 0.274 406 L C -0.611 176.301 176.870 0.069 0.000 0.988 406 L CA -0.716 54.152 54.840 0.047 0.000 0.833 406 L CB 1.633 43.719 42.059 0.044 0.000 1.236 406 L HN 0.874 nan 8.230 nan 0.000 0.410 407 R N 4.213 124.744 120.500 0.052 0.000 2.308 407 R HA 0.379 4.718 4.340 -0.002 0.000 0.325 407 R C -0.655 175.686 176.300 0.067 0.000 1.161 407 R CA -0.203 55.931 56.100 0.056 0.000 1.022 407 R CB -0.194 30.126 30.300 0.033 0.000 1.091 407 R HN 0.438 nan 8.270 nan 0.000 0.497 408 V N 0.580 120.564 119.914 0.116 0.000 3.267 408 V HA 0.892 5.011 4.120 -0.002 0.000 0.317 408 V C -0.618 175.570 176.094 0.157 0.000 1.131 408 V CA -0.606 61.791 62.300 0.162 0.000 1.031 408 V CB 2.130 34.168 31.823 0.358 0.000 1.159 408 V HN 0.833 nan 8.190 nan 0.000 0.454 409 D N -1.971 118.550 120.400 0.201 0.000 2.798 409 D HA 0.701 5.340 4.640 -0.002 0.000 0.265 409 D C -0.315 176.113 176.300 0.214 0.000 1.223 409 D CA 0.182 54.283 54.000 0.169 0.000 0.743 409 D CB 0.881 41.732 40.800 0.085 0.000 1.276 409 D HN 1.781 nan 8.370 nan 0.000 0.421 410 G N -1.517 107.385 108.800 0.170 0.000 2.347 410 G HA2 0.447 4.406 3.960 -0.002 0.000 0.341 410 G HA3 0.447 4.406 3.960 -0.002 0.000 0.341 410 G C 0.621 175.607 174.900 0.143 0.000 1.287 410 G CA -0.022 45.182 45.100 0.173 0.000 0.984 410 G HN 1.180 nan 8.290 nan 0.000 0.526 411 G N -0.203 108.676 108.800 0.132 0.000 2.418 411 G HA2 0.253 4.212 3.960 -0.002 0.000 0.217 411 G HA3 0.253 4.212 3.960 -0.002 0.000 0.217 411 G C 1.986 176.932 174.900 0.076 0.000 1.158 411 G CA 2.638 47.794 45.100 0.093 0.000 0.771 411 G HN 1.884 nan 8.290 nan 0.000 0.545 412 A N 0.555 123.430 122.820 0.091 0.000 2.119 412 A HA 0.194 4.513 4.320 -0.002 0.000 0.216 412 A C 2.477 180.022 177.584 -0.065 0.000 1.152 412 A CA 1.455 53.507 52.037 0.025 0.000 0.708 412 A CB -0.492 18.523 19.000 0.025 0.000 0.805 412 A HN 0.904 nan 8.150 nan 0.000 0.460 413 V N -2.829 117.070 119.914 -0.026 0.000 3.330 413 V HA -0.034 4.085 4.120 -0.002 0.000 0.273 413 V C 2.044 178.128 176.094 -0.016 0.000 1.179 413 V CA 1.572 63.827 62.300 -0.075 0.000 1.174 413 V CB -1.424 30.439 31.823 0.067 0.000 0.794 413 V HN 0.454 nan 8.190 nan 0.000 0.527 414 A N 0.840 123.665 122.820 0.009 0.000 1.970 414 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 414 A C 1.430 179.054 177.584 0.066 0.000 1.170 414 A CA 0.924 52.981 52.037 0.035 0.000 0.645 414 A CB -0.803 18.199 19.000 0.003 0.000 0.816 414 A HN 0.694 nan 8.150 nan 0.000 0.447 415 N N 0.851 119.578 118.700 0.045 0.000 2.438 415 N HA -0.002 4.736 4.740 -0.002 0.000 0.267 415 N C 0.673 176.200 175.510 0.028 0.000 1.222 415 N CA -0.055 53.042 53.050 0.080 0.000 0.930 415 N CB 0.322 38.843 38.487 0.057 0.000 1.083 415 N HN 0.312 nan 8.380 nan 0.000 0.476 416 N N 3.142 121.912 118.700 0.116 0.000 2.270 416 N HA -0.152 4.587 4.740 -0.002 0.000 0.181 416 N C 1.244 176.757 175.510 0.005 0.000 1.016 416 N CA 0.615 53.721 53.050 0.094 0.000 0.870 416 N CB -0.248 38.404 38.487 0.275 0.000 0.979 416 N HN 0.581 nan 8.380 nan 0.000 0.431 417 F N 2.810 122.740 119.950 -0.033 0.000 2.010 417 F HA -0.155 4.371 4.527 -0.001 0.000 0.296 417 F C 2.307 178.056 175.800 -0.084 0.000 1.146 417 F CA 1.173 59.152 58.000 -0.036 0.000 1.181 417 F CB -0.736 38.248 39.000 -0.026 0.000 0.965 417 F HN -0.096 nan 8.300 nan 0.000 0.480 418 L N 0.187 121.267 121.223 -0.239 0.000 2.064 418 L HA -0.333 4.006 4.340 -0.002 0.000 0.216 418 L C 2.361 178.965 176.870 -0.444 0.000 1.077 418 L CA 1.980 56.600 54.840 -0.366 0.000 0.766 418 L CB -0.501 41.418 42.059 -0.233 0.000 0.890 418 L HN 0.396 nan 8.230 nan 0.000 0.435 419 M N -1.274 118.006 119.600 -0.532 0.000 2.059 419 M HA -0.233 4.246 4.480 -0.002 0.000 0.259 419 M C 2.192 178.001 176.300 -0.819 0.000 1.072 419 M CA 1.622 56.414 55.300 -0.847 0.000 1.117 419 M CB -1.372 30.433 32.600 -1.325 0.000 1.320 419 M HN 0.246 nan 8.290 nan 0.000 0.408 420 Q N 0.482 119.884 119.800 -0.664 0.000 2.045 420 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 420 Q C 1.943 177.772 176.000 -0.285 0.000 0.991 420 Q CA 1.902 57.537 55.803 -0.281 0.000 0.851 420 Q CB -0.950 27.753 28.738 -0.058 0.000 0.911 420 Q HN 0.396 nan 8.270 nan 0.000 0.418 421 F N 0.916 120.545 119.950 -0.535 0.000 2.087 421 F HA -0.307 4.220 4.527 -0.001 0.000 0.299 421 F C 2.369 177.927 175.800 -0.403 0.000 1.100 421 F CA 2.359 60.019 58.000 -0.566 0.000 1.226 421 F CB -0.615 37.798 39.000 -0.979 0.000 0.983 421 F HN 0.275 nan 8.300 nan 0.000 0.479 422 Q N 0.362 119.903 119.800 -0.432 0.000 2.050 422 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 422 Q C 2.486 178.294 176.000 -0.320 0.000 0.980 422 Q CA 2.628 58.202 55.803 -0.381 0.000 0.840 422 Q CB -0.483 28.097 28.738 -0.263 0.000 0.898 422 Q HN 0.527 nan 8.270 nan 0.000 0.424 423 S N -0.063 115.486 115.700 -0.251 0.000 2.353 423 S HA -0.209 4.259 4.470 -0.002 0.000 0.222 423 S C 1.433 175.927 174.600 -0.176 0.000 1.035 423 S CA 1.203 59.318 58.200 -0.142 0.000 1.025 423 S CB -0.769 62.413 63.200 -0.029 0.000 0.902 423 S HN 0.397 nan 8.310 nan 0.000 0.440 424 D N 1.858 122.121 120.400 -0.228 0.000 2.349 424 D HA -0.133 4.506 4.640 -0.002 0.000 0.215 424 D C 1.805 177.923 176.300 -0.304 0.000 1.075 424 D CA 1.507 55.361 54.000 -0.243 0.000 0.934 424 D CB -0.928 39.672 40.800 -0.333 0.000 1.234 424 D HN 0.360 nan 8.370 nan 0.000 0.492 425 I N -0.096 120.158 120.570 -0.526 0.000 2.356 425 I HA -0.294 3.875 4.170 -0.002 0.000 0.259 425 I C 1.981 177.911 176.117 -0.313 0.000 1.096 425 I CA 1.166 62.181 61.300 -0.475 0.000 1.389 425 I CB 0.037 37.595 38.000 -0.736 0.000 1.070 425 I HN 0.071 nan 8.210 nan 0.000 0.445 426 L N -0.365 120.697 121.223 -0.269 0.000 2.269 426 L HA 0.331 4.670 4.340 -0.002 0.000 0.200 426 L C 1.863 178.654 176.870 -0.131 0.000 1.069 426 L CA 1.553 56.278 54.840 -0.193 0.000 0.804 426 L CB -1.183 40.785 42.059 -0.153 0.000 0.987 426 L HN 0.411 nan 8.230 nan 0.000 0.468 427 G N -0.263 108.469 108.800 -0.113 0.000 2.132 427 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.228 427 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.228 427 G C 0.274 175.158 174.900 -0.027 0.000 1.000 427 G CA 0.451 45.512 45.100 -0.064 0.000 0.693 427 G HN 0.384 nan 8.290 nan 0.000 0.515 428 T N -0.661 113.874 114.554 -0.031 0.000 2.924 428 T HA 0.670 5.018 4.350 -0.002 0.000 0.291 428 T C 0.398 175.109 174.700 0.020 0.000 1.045 428 T CA -0.768 61.338 62.100 0.011 0.000 1.015 428 T CB 2.207 71.088 68.868 0.021 0.000 1.103 428 T HN 0.468 nan 8.240 nan 0.000 0.496 429 R N 0.440 120.967 120.500 0.045 0.000 2.738 429 R HA 0.484 4.822 4.340 -0.002 0.000 0.268 429 R C -1.139 175.211 176.300 0.083 0.000 1.062 429 R CA -0.078 56.060 56.100 0.063 0.000 1.158 429 R CB 0.230 30.563 30.300 0.054 0.000 1.046 429 R HN 0.411 nan 8.270 nan 0.000 0.493 430 V N 2.731 122.728 119.914 0.139 0.000 2.569 430 V HA 0.206 4.324 4.120 -0.002 0.000 0.301 430 V C -0.907 175.311 176.094 0.206 0.000 1.044 430 V CA -0.739 61.659 62.300 0.164 0.000 0.874 430 V CB 1.764 33.672 31.823 0.142 0.000 1.002 430 V HN 0.772 nan 8.190 nan 0.000 0.424 431 E N 3.313 123.599 120.200 0.143 0.000 2.167 431 E HA 0.417 4.766 4.350 -0.002 0.000 0.284 431 E C -0.134 176.552 176.600 0.143 0.000 1.016 431 E CA -0.322 56.150 56.400 0.121 0.000 0.817 431 E CB 1.216 30.959 29.700 0.072 0.000 1.080 431 E HN 0.455 nan 8.360 nan 0.000 0.397 432 R N 5.358 125.943 120.500 0.142 0.000 2.332 432 R HA 0.250 4.589 4.340 -0.002 0.000 0.306 432 R C -2.389 173.959 176.300 0.079 0.000 1.117 432 R CA -2.314 53.874 56.100 0.147 0.000 1.108 432 R CB 0.586 31.037 30.300 0.251 0.000 1.126 432 R HN 0.350 nan 8.270 nan 0.000 0.548 433 P HA -0.058 nan 4.420 nan 0.000 0.268 433 P C -0.184 177.140 177.300 0.040 0.000 1.208 433 P CA 0.203 63.329 63.100 0.043 0.000 0.777 433 P CB 0.870 32.595 31.700 0.041 0.000 0.875 434 E N 0.362 120.578 120.200 0.026 0.000 2.478 434 E HA 0.045 4.394 4.350 -0.002 0.000 0.198 434 E C -0.292 176.323 176.600 0.025 0.000 1.046 434 E CA 0.407 56.821 56.400 0.023 0.000 0.870 434 E CB 0.127 29.837 29.700 0.017 0.000 0.818 434 E HN 0.152 nan 8.360 nan 0.000 0.527 435 V N 1.252 121.182 119.914 0.026 0.000 2.482 435 V HA 0.223 4.342 4.120 -0.002 0.000 0.295 435 V C 0.105 176.213 176.094 0.024 0.000 1.026 435 V CA -0.713 61.600 62.300 0.023 0.000 0.856 435 V CB 1.642 33.476 31.823 0.018 0.000 1.001 435 V HN 0.171 nan 8.190 nan 0.000 0.424 436 R N 2.427 122.944 120.500 0.029 0.000 2.317 436 R HA 0.230 4.569 4.340 -0.002 0.000 0.208 436 R C 0.224 176.543 176.300 0.033 0.000 0.914 436 R CA 0.058 56.182 56.100 0.040 0.000 1.060 436 R CB 0.375 30.709 30.300 0.056 0.000 1.015 436 R HN 0.726 nan 8.270 nan 0.000 0.498 437 E N 2.246 122.456 120.200 0.017 0.000 2.201 437 E HA 0.032 4.381 4.350 -0.002 0.000 0.272 437 E C 0.860 177.445 176.600 -0.025 0.000 1.228 437 E CA -0.060 56.345 56.400 0.008 0.000 1.305 437 E CB 1.045 30.752 29.700 0.012 0.000 1.381 437 E HN 0.206 nan 8.360 nan 0.000 0.475 438 V N -0.775 119.122 119.914 -0.029 0.000 2.951 438 V HA -0.117 4.002 4.120 -0.002 0.000 0.255 438 V C 1.774 177.817 176.094 -0.085 0.000 1.088 438 V CA 1.184 63.436 62.300 -0.081 0.000 1.109 438 V CB -0.086 31.699 31.823 -0.063 0.000 0.724 438 V HN 0.263 nan 8.190 nan 0.000 0.471 439 T N 1.384 115.917 114.554 -0.036 0.000 2.788 439 T HA -0.035 4.313 4.350 -0.002 0.000 0.268 439 T C 2.059 176.736 174.700 -0.037 0.000 1.044 439 T CA 2.018 64.102 62.100 -0.026 0.000 1.139 439 T CB -0.403 68.463 68.868 -0.003 0.000 0.867 439 T HN 0.776 nan 8.240 nan 0.000 0.454 440 A N 0.646 123.443 122.820 -0.039 0.000 1.968 440 A HA 0.154 4.473 4.320 -0.002 0.000 0.217 440 A C 2.241 179.777 177.584 -0.080 0.000 1.169 440 A CA 0.807 52.825 52.037 -0.032 0.000 0.638 440 A CB -0.551 18.443 19.000 -0.010 0.000 0.812 440 A HN 0.449 nan 8.150 nan 0.000 0.446 441 L N -0.702 120.406 121.223 -0.192 0.000 2.005 441 L HA -0.089 4.249 4.340 -0.002 0.000 0.207 441 L C 2.876 179.391 176.870 -0.592 0.000 1.072 441 L CA 1.166 55.723 54.840 -0.471 0.000 0.744 441 L CB -0.978 40.673 42.059 -0.681 0.000 0.895 441 L HN 0.461 nan 8.230 nan 0.000 0.433 442 G N -0.388 108.190 108.800 -0.370 0.000 2.507 442 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.221 442 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.221 442 G C 1.630 176.556 174.900 0.043 0.000 1.119 442 G CA 1.037 46.115 45.100 -0.037 0.000 0.751 442 G HN 0.509 nan 8.290 nan 0.000 0.574 443 A N 0.441 123.260 122.820 -0.001 0.000 1.975 443 A HA 0.572 4.891 4.320 -0.002 0.000 0.215 443 A C 2.699 180.354 177.584 0.118 0.000 1.170 443 A CA 1.620 53.683 52.037 0.044 0.000 0.656 443 A CB -0.441 18.574 19.000 0.025 0.000 0.821 443 A HN 0.631 nan 8.150 nan 0.000 0.449 444 A N -0.459 122.451 122.820 0.149 0.000 1.825 444 A HA 0.022 4.341 4.320 -0.002 0.000 0.214 444 A C 1.932 179.814 177.584 0.495 0.000 1.206 444 A CA 1.471 53.685 52.037 0.295 0.000 0.609 444 A CB -1.087 18.123 19.000 0.349 0.000 0.851 444 A HN 0.441 nan 8.150 nan 0.000 0.445 445 Y N -0.347 120.080 120.300 0.211 0.000 2.003 445 Y HA -0.299 4.250 4.550 -0.002 0.000 0.261 445 Y C 2.354 178.413 175.900 0.264 0.000 1.211 445 Y CA 1.424 59.651 58.100 0.212 0.000 1.098 445 Y CB -1.469 37.124 38.460 0.221 0.000 0.925 445 Y HN 0.187 nan 8.280 nan 0.000 0.498 446 L N -0.595 120.805 121.223 0.295 0.000 2.021 446 L HA -0.279 4.060 4.340 -0.002 0.000 0.215 446 L C 2.544 179.489 176.870 0.125 0.000 1.074 446 L CA 2.132 57.008 54.840 0.061 0.000 0.760 446 L CB -1.746 40.262 42.059 -0.085 0.000 0.889 446 L HN 0.292 nan 8.230 nan 0.000 0.433 447 A N -0.882 122.035 122.820 0.162 0.000 1.832 447 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 447 A C 2.380 180.051 177.584 0.145 0.000 1.200 447 A CA 1.548 53.658 52.037 0.122 0.000 0.610 447 A CB -1.458 17.605 19.000 0.107 0.000 0.842 447 A HN 0.430 nan 8.150 nan 0.000 0.444 448 G N -0.633 108.305 108.800 0.230 0.000 2.479 448 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.220 448 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.220 448 G C 1.386 176.488 174.900 0.336 0.000 1.115 448 G CA 1.192 46.440 45.100 0.248 0.000 0.757 448 G HN 0.334 nan 8.290 nan 0.000 0.560 449 L N 1.506 122.944 121.223 0.358 0.000 1.976 449 L HA 0.111 4.450 4.340 -0.002 0.000 0.209 449 L C 3.113 180.081 176.870 0.163 0.000 1.071 449 L CA 1.934 56.947 54.840 0.287 0.000 0.746 449 L CB -1.085 41.120 42.059 0.244 0.000 0.890 449 L HN 0.255 nan 8.230 nan 0.000 0.432 450 A N -1.946 120.935 122.820 0.102 0.000 2.255 450 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 450 A C 1.609 179.205 177.584 0.019 0.000 1.175 450 A CA 1.654 53.705 52.037 0.023 0.000 0.682 450 A CB -0.489 18.488 19.000 -0.038 0.000 0.784 450 A HN 0.318 nan 8.150 nan 0.000 0.482 451 V N -1.838 118.113 119.914 0.062 0.000 3.265 451 V HA 0.322 4.441 4.120 -0.002 0.000 0.346 451 V C 1.271 177.414 176.094 0.082 0.000 1.447 451 V CA 0.197 62.529 62.300 0.053 0.000 1.179 451 V CB -0.134 31.714 31.823 0.040 0.000 1.103 451 V HN 0.950 nan 8.190 nan 0.000 0.530 452 G N 0.672 109.527 108.800 0.092 0.000 2.402 452 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.300 452 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.300 452 G C 0.684 175.629 174.900 0.074 0.000 0.987 452 G CA 1.230 46.380 45.100 0.083 0.000 0.881 452 G HN 0.570 nan 8.290 nan 0.000 0.512 453 F N -0.424 119.473 119.950 -0.088 0.000 2.146 453 F HA 0.271 4.797 4.527 -0.002 0.000 0.298 453 F C 1.322 176.872 175.800 -0.416 0.000 1.096 453 F CA 1.020 58.844 58.000 -0.293 0.000 1.275 453 F CB 0.145 38.873 39.000 -0.452 0.000 1.008 453 F HN 0.288 nan 8.300 nan 0.000 0.480 454 W N 0.389 121.800 121.300 0.185 0.000 2.781 454 W HA 0.302 4.961 4.660 -0.002 0.000 0.345 454 W C 0.749 177.297 176.519 0.050 0.000 1.085 454 W CA -0.553 56.812 57.345 0.033 0.000 1.198 454 W CB 1.069 30.484 29.460 -0.076 0.000 1.423 454 W HN -0.176 nan 8.180 nan 0.000 0.532 455 Q N 0.748 120.694 119.800 0.243 0.000 2.396 455 Q HA 0.035 4.373 4.340 -0.002 0.000 0.209 455 Q C 0.318 176.396 176.000 0.129 0.000 0.906 455 Q CA 0.804 56.695 55.803 0.147 0.000 0.927 455 Q CB 0.871 29.662 28.738 0.089 0.000 1.069 455 Q HN 0.605 nan 8.270 nan 0.000 0.523 456 N N -2.262 116.518 118.700 0.134 0.000 3.533 456 N HA 0.056 4.794 4.740 -0.002 0.000 0.229 456 N C 0.171 175.687 175.510 0.011 0.000 1.418 456 N CA -0.471 52.627 53.050 0.081 0.000 0.880 456 N CB 0.509 39.026 38.487 0.051 0.000 1.415 456 N HN -0.158 nan 8.380 nan 0.000 0.491 457 L N 0.584 121.793 121.223 -0.023 0.000 1.941 457 L HA -0.260 4.079 4.340 -0.002 0.000 0.224 457 L C 1.544 178.315 176.870 -0.164 0.000 1.081 457 L CA 2.282 57.044 54.840 -0.130 0.000 0.784 457 L CB -0.795 41.190 42.059 -0.122 0.000 0.894 457 L HN 0.638 nan 8.230 nan 0.000 0.436 458 D N -0.324 120.017 120.400 -0.100 0.000 2.360 458 D HA -0.334 4.305 4.640 -0.002 0.000 0.192 458 D C 1.828 178.074 176.300 -0.090 0.000 1.025 458 D CA 1.854 55.805 54.000 -0.081 0.000 0.903 458 D CB -0.448 40.327 40.800 -0.041 0.000 0.900 458 D HN 0.473 nan 8.370 nan 0.000 0.452 459 E N -0.654 119.495 120.200 -0.084 0.000 2.284 459 E HA -0.191 4.157 4.350 -0.002 0.000 0.200 459 E C 1.637 178.134 176.600 -0.172 0.000 1.008 459 E CA 0.563 56.922 56.400 -0.069 0.000 0.829 459 E CB 0.143 29.846 29.700 0.006 0.000 0.744 459 E HN 0.118 nan 8.360 nan 0.000 0.491 460 L N -0.418 120.635 121.223 -0.283 0.000 2.276 460 L HA -0.093 4.245 4.340 -0.002 0.000 0.194 460 L C 2.194 178.954 176.870 -0.182 0.000 1.099 460 L CA 1.019 55.647 54.840 -0.354 0.000 0.800 460 L CB -1.308 40.388 42.059 -0.605 0.000 0.994 460 L HN 0.061 nan 8.230 nan 0.000 0.475 461 Q N -0.122 119.587 119.800 -0.151 0.000 2.660 461 Q HA -0.422 3.917 4.340 -0.002 0.000 0.353 461 Q C 1.874 177.837 176.000 -0.061 0.000 1.630 461 Q CA 2.466 58.215 55.803 -0.092 0.000 0.956 461 Q CB -1.458 27.236 28.738 -0.073 0.000 1.082 461 Q HN 0.658 nan 8.270 nan 0.000 0.849 462 E N 0.003 120.174 120.200 -0.048 0.000 2.515 462 E HA -0.079 4.270 4.350 -0.002 0.000 0.201 462 E C 1.880 178.467 176.600 -0.023 0.000 1.071 462 E CA 1.056 57.439 56.400 -0.028 0.000 0.880 462 E CB -0.072 29.617 29.700 -0.018 0.000 0.828 462 E HN 0.271 nan 8.360 nan 0.000 0.540 463 K N 0.034 120.412 120.400 -0.038 0.000 1.985 463 K HA 0.065 4.384 4.320 -0.002 0.000 0.210 463 K C 0.859 177.460 176.600 0.001 0.000 1.047 463 K CA 0.881 57.155 56.287 -0.023 0.000 0.932 463 K CB -0.691 31.777 32.500 -0.053 0.000 0.716 463 K HN 0.372 nan 8.250 nan 0.000 0.439 464 A N 1.239 124.058 122.820 -0.001 0.000 2.496 464 A HA 0.336 4.655 4.320 -0.002 0.000 0.278 464 A C -0.236 177.350 177.584 0.003 0.000 1.137 464 A CA 0.112 52.151 52.037 0.005 0.000 0.805 464 A CB -0.228 18.772 19.000 -0.001 0.000 1.077 464 A HN 0.224 nan 8.150 nan 0.000 0.513 465 V N 5.243 125.162 119.914 0.009 0.000 2.448 465 V HA 0.209 4.328 4.120 -0.002 0.000 0.295 465 V C -0.306 175.794 176.094 0.010 0.000 1.025 465 V CA -0.702 61.602 62.300 0.007 0.000 0.859 465 V CB 1.579 33.406 31.823 0.006 0.000 0.988 465 V HN 0.715 nan 8.190 nan 0.000 0.431 466 I N 4.809 125.383 120.570 0.006 0.000 2.406 466 I HA 0.118 4.287 4.170 -0.002 0.000 0.293 466 I C 1.555 177.667 176.117 -0.008 0.000 1.101 466 I CA 0.373 61.676 61.300 0.005 0.000 1.334 466 I CB 0.504 38.506 38.000 0.003 0.000 1.421 466 I HN 0.767 nan 8.210 nan 0.000 0.513 467 E N 7.417 127.614 120.200 -0.004 0.000 2.371 467 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 467 E C 0.401 176.970 176.600 -0.052 0.000 1.012 467 E CA 0.379 56.770 56.400 -0.016 0.000 0.860 467 E CB 0.597 30.299 29.700 0.003 0.000 0.811 467 E HN 0.619 nan 8.360 nan 0.000 0.502 468 R N 0.036 120.495 120.500 -0.068 0.000 2.858 468 R HA 0.061 4.400 4.340 -0.002 0.000 0.252 468 R C -1.880 174.302 176.300 -0.197 0.000 1.063 468 R CA -0.431 55.562 56.100 -0.178 0.000 0.955 468 R CB 0.869 31.011 30.300 -0.263 0.000 1.259 468 R HN 0.083 nan 8.270 nan 0.000 0.477 469 E N 4.512 124.537 120.200 -0.292 0.000 2.288 469 E HA 0.392 4.741 4.350 -0.002 0.000 0.268 469 E C -1.629 174.774 176.600 -0.328 0.000 0.885 469 E CA -0.624 55.665 56.400 -0.186 0.000 0.767 469 E CB 1.425 31.088 29.700 -0.061 0.000 1.220 469 E HN 0.340 nan 8.360 nan 0.000 0.427 470 F N 2.563 122.510 119.950 -0.006 0.000 2.427 470 F HA 0.466 4.992 4.527 -0.002 0.000 0.348 470 F C 0.403 176.190 175.800 -0.022 0.000 1.125 470 F CA -0.819 57.172 58.000 -0.015 0.000 0.989 470 F CB 1.496 40.481 39.000 -0.025 0.000 1.165 470 F HN 0.217 nan 8.300 nan 0.000 0.442 471 R N 3.384 123.956 120.500 0.121 0.000 2.573 471 R HA 0.524 4.863 4.340 -0.002 0.000 0.272 471 R C -2.459 173.876 176.300 0.058 0.000 1.009 471 R CA -1.827 54.312 56.100 0.065 0.000 1.059 471 R CB 0.568 30.884 30.300 0.027 0.000 1.112 471 R HN 0.257 nan 8.270 nan 0.000 0.517 472 P HA 0.120 nan 4.420 nan 0.000 0.302 472 P C 0.115 177.416 177.300 0.003 0.000 1.301 472 P CA -0.100 62.992 63.100 -0.012 0.000 0.745 472 P CB 0.458 32.132 31.700 -0.043 0.000 1.331 473 G N -2.242 106.555 108.800 -0.006 0.000 3.858 473 G HA2 0.123 4.082 3.960 -0.002 0.000 0.164 473 G HA3 0.123 4.082 3.960 -0.002 0.000 0.164 473 G C 0.135 175.044 174.900 0.016 0.000 1.116 473 G CA 0.048 45.157 45.100 0.013 0.000 0.830 473 G HN 0.323 nan 8.290 nan 0.000 0.666 474 I N 1.856 122.429 120.570 0.004 0.000 2.797 474 I HA 0.297 4.466 4.170 -0.002 0.000 0.310 474 I C 0.189 176.319 176.117 0.021 0.000 0.990 474 I CA -0.604 60.708 61.300 0.020 0.000 1.228 474 I CB 1.813 39.829 38.000 0.027 0.000 1.406 474 I HN 0.298 nan 8.210 nan 0.000 0.534 475 E N 3.194 123.418 120.200 0.041 0.000 2.289 475 E HA 0.082 4.431 4.350 -0.002 0.000 0.278 475 E C 0.327 176.956 176.600 0.047 0.000 1.032 475 E CA -0.339 56.084 56.400 0.038 0.000 0.854 475 E CB 1.365 31.088 29.700 0.037 0.000 1.046 475 E HN 0.617 nan 8.360 nan 0.000 0.409 476 T N 3.672 118.245 114.554 0.032 0.000 2.668 476 T HA -0.288 4.060 4.350 -0.002 0.000 0.265 476 T C 1.481 176.222 174.700 0.069 0.000 1.041 476 T CA 2.886 65.007 62.100 0.035 0.000 1.160 476 T CB -0.504 68.380 68.868 0.027 0.000 0.857 476 T HN 0.770 nan 8.240 nan 0.000 0.455 477 T N 2.251 116.847 114.554 0.071 0.000 2.607 477 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 477 T C 1.811 176.617 174.700 0.178 0.000 1.049 477 T CA 1.748 63.904 62.100 0.093 0.000 1.162 477 T CB -0.582 68.315 68.868 0.048 0.000 0.863 477 T HN 0.733 nan 8.240 nan 0.000 0.424 478 E N 1.595 121.905 120.200 0.183 0.000 2.153 478 E HA -0.145 4.203 4.350 -0.002 0.000 0.194 478 E C 2.415 179.206 176.600 0.319 0.000 0.988 478 E CA 0.722 57.329 56.400 0.345 0.000 0.811 478 E CB -0.291 29.586 29.700 0.294 0.000 0.746 478 E HN 0.396 nan 8.360 nan 0.000 0.466 479 R N 1.170 121.773 120.500 0.171 0.000 2.113 479 R HA -0.158 4.181 4.340 -0.002 0.000 0.231 479 R C 2.148 178.536 176.300 0.146 0.000 1.129 479 R CA 2.273 58.432 56.100 0.099 0.000 0.915 479 R CB -0.175 30.135 30.300 0.017 0.000 0.837 479 R HN 0.163 nan 8.270 nan 0.000 0.430 480 N N -0.476 118.313 118.700 0.149 0.000 2.223 480 N HA -0.213 4.526 4.740 -0.002 0.000 0.185 480 N C 1.445 177.093 175.510 0.229 0.000 1.016 480 N CA 1.179 54.342 53.050 0.188 0.000 0.863 480 N CB -0.590 37.986 38.487 0.148 0.000 0.983 480 N HN 0.343 nan 8.380 nan 0.000 0.429 481 Y N 2.454 122.833 120.300 0.132 0.000 2.070 481 Y HA -0.161 4.387 4.550 -0.002 0.000 0.280 481 Y C 2.104 178.108 175.900 0.173 0.000 1.148 481 Y CA 1.659 59.835 58.100 0.127 0.000 1.125 481 Y CB -0.415 38.109 38.460 0.106 0.000 0.975 481 Y HN -0.052 nan 8.280 nan 0.000 0.492 482 R N -1.412 118.904 120.500 -0.306 0.000 2.096 482 R HA -0.206 4.132 4.340 -0.002 0.000 0.235 482 R C 2.178 178.490 176.300 0.021 0.000 1.127 482 R CA 1.581 57.554 56.100 -0.211 0.000 0.968 482 R CB -1.031 29.341 30.300 0.120 0.000 0.861 482 R HN 0.447 nan 8.270 nan 0.000 0.440 483 Y N 1.890 122.160 120.300 -0.049 0.000 2.128 483 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 483 Y C 2.477 178.380 175.900 0.004 0.000 1.154 483 Y CA 1.219 59.291 58.100 -0.046 0.000 1.149 483 Y CB -0.566 37.907 38.460 0.022 0.000 0.976 483 Y HN 0.075 nan 8.280 nan 0.000 0.505 484 A N 0.064 122.883 122.820 -0.003 0.000 1.927 484 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 484 A C 2.539 179.987 177.584 -0.226 0.000 1.185 484 A CA 2.073 54.050 52.037 -0.100 0.000 0.639 484 A CB -1.765 17.225 19.000 -0.018 0.000 0.820 484 A HN 0.608 nan 8.150 nan 0.000 0.451 485 G N -1.300 107.360 108.800 -0.234 0.000 2.446 485 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 485 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 485 G C 1.517 175.987 174.900 -0.717 0.000 1.168 485 G CA 1.002 45.812 45.100 -0.483 0.000 0.771 485 G HN 0.748 nan 8.290 nan 0.000 0.551 486 W N 1.810 122.859 121.300 -0.418 0.000 2.333 486 W HA -0.116 4.542 4.660 -0.002 0.000 0.316 486 W C 2.035 178.287 176.519 -0.446 0.000 1.215 486 W CA 1.676 58.807 57.345 -0.357 0.000 1.278 486 W CB -0.104 28.899 29.460 -0.762 0.000 1.154 486 W HN 0.090 nan 8.180 nan 0.000 0.486 487 K N 0.790 120.879 120.400 -0.519 0.000 2.152 487 K HA -0.235 4.084 4.320 -0.002 0.000 0.206 487 K C 1.939 178.226 176.600 -0.523 0.000 1.048 487 K CA 1.740 57.710 56.287 -0.529 0.000 0.933 487 K CB -0.767 31.532 32.500 -0.334 0.000 0.721 487 K HN 0.322 nan 8.250 nan 0.000 0.447 488 K N 1.113 121.204 120.400 -0.516 0.000 2.031 488 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 488 K C 2.146 178.338 176.600 -0.680 0.000 1.049 488 K CA 1.068 57.056 56.287 -0.498 0.000 0.939 488 K CB -0.075 32.165 32.500 -0.434 0.000 0.717 488 K HN 0.011 nan 8.250 nan 0.000 0.438 489 A N 1.391 123.688 122.820 -0.871 0.000 1.892 489 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 489 A C 2.315 179.368 177.584 -0.886 0.000 1.188 489 A CA 2.042 53.420 52.037 -1.098 0.000 0.631 489 A CB -0.885 17.647 19.000 -0.780 0.000 0.822 489 A HN 0.183 nan 8.150 nan 0.000 0.447 490 V N 0.062 119.445 119.914 -0.884 0.000 2.219 490 V HA -0.352 3.766 4.120 -0.002 0.000 0.248 490 V C 2.480 178.262 176.094 -0.520 0.000 1.053 490 V CA 2.558 64.392 62.300 -0.777 0.000 1.009 490 V CB -0.849 30.407 31.823 -0.945 0.000 0.636 490 V HN 0.657 nan 8.190 nan 0.000 0.445 491 K N -0.416 119.703 120.400 -0.468 0.000 2.144 491 K HA -0.285 4.033 4.320 -0.002 0.000 0.209 491 K C 2.322 178.777 176.600 -0.241 0.000 1.047 491 K CA 1.947 58.051 56.287 -0.304 0.000 0.927 491 K CB -0.134 32.209 32.500 -0.261 0.000 0.716 491 K HN 0.275 nan 8.250 nan 0.000 0.454 492 R N -0.440 119.853 120.500 -0.344 0.000 2.148 492 R HA -0.055 4.283 4.340 -0.002 0.000 0.227 492 R C 2.022 178.384 176.300 0.103 0.000 1.103 492 R CA 1.237 57.245 56.100 -0.154 0.000 0.983 492 R CB -0.198 29.947 30.300 -0.258 0.000 0.874 492 R HN 0.267 nan 8.270 nan 0.000 0.451 493 A N 0.925 123.784 122.820 0.065 0.000 1.855 493 A HA 0.041 4.359 4.320 -0.002 0.000 0.213 493 A C 0.859 178.483 177.584 0.067 0.000 1.195 493 A CA 0.459 52.534 52.037 0.064 0.000 0.610 493 A CB -0.361 18.622 19.000 -0.028 0.000 0.837 493 A HN 0.188 nan 8.150 nan 0.000 0.444 494 M N -1.713 117.880 119.600 -0.012 0.000 2.216 494 M HA 0.253 4.731 4.480 -0.002 0.000 0.317 494 M C 0.979 177.365 176.300 0.144 0.000 1.015 494 M CA 0.771 56.096 55.300 0.041 0.000 1.045 494 M CB -0.424 32.157 32.600 -0.031 0.000 1.538 494 M HN 1.157 nan 8.290 nan 0.000 0.440 495 A N 0.534 123.482 122.820 0.213 0.000 2.899 495 A HA -0.162 4.157 4.320 -0.002 0.000 0.257 495 A C 1.055 178.770 177.584 0.218 0.000 1.335 495 A CA 1.324 53.495 52.037 0.223 0.000 0.924 495 A CB -2.518 16.557 19.000 0.125 0.000 1.105 495 A HN 1.138 nan 8.150 nan 0.000 0.765 496 W N 0.430 121.777 121.300 0.077 0.000 2.329 496 W HA -0.071 4.588 4.660 -0.002 0.000 0.324 496 W C 0.886 177.444 176.519 0.064 0.000 1.222 496 W CA 2.047 59.417 57.345 0.043 0.000 1.270 496 W CB -0.371 29.094 29.460 0.008 0.000 1.167 496 W HN 0.608 nan 8.180 nan 0.000 0.467 497 E N 1.758 122.079 120.200 0.202 0.000 2.437 497 E HA -0.098 4.250 4.350 -0.002 0.000 0.263 497 E C -1.096 175.537 176.600 0.054 0.000 1.030 497 E CA 0.489 56.959 56.400 0.116 0.000 0.934 497 E CB 0.668 30.559 29.700 0.319 0.000 0.943 497 E HN -0.066 nan 8.360 nan 0.000 0.444 498 E N 1.698 121.888 120.200 -0.017 0.000 2.249 498 E HA 0.147 4.495 4.350 -0.002 0.000 0.280 498 E C -0.901 175.753 176.600 0.090 0.000 1.016 498 E CA -0.205 56.173 56.400 -0.038 0.000 0.830 498 E CB 0.544 30.174 29.700 -0.116 0.000 1.081 498 E HN 0.489 nan 8.360 nan 0.000 0.395 499 H N 2.791 121.700 119.070 -0.268 0.000 2.886 499 H HA 0.060 4.614 4.556 -0.002 0.000 0.329 499 H C -0.216 175.091 175.328 -0.035 0.000 1.044 499 H CA -0.809 55.142 56.048 -0.162 0.000 1.456 499 H CB 0.510 30.117 29.762 -0.259 0.000 1.464 499 H HN 0.539 nan 8.280 nan 0.000 0.573 500 D N 0.000 120.508 120.400 0.179 0.000 6.856 500 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 500 D CA 0.000 54.076 54.000 0.127 0.000 0.868 500 D CB 0.000 40.888 40.800 0.147 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683