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 2jhg_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 T N 0.739 115.271 114.554 -0.036 0.000 3.040 2 T HA 0.575 5.066 4.350 0.236 0.000 0.266 2 T C 0.780 175.443 174.700 -0.061 0.000 1.005 2 T CA 0.467 62.528 62.100 -0.065 0.000 0.906 2 T CB 0.220 69.020 68.868 -0.113 0.000 1.082 2 T HN 1.134 nan 8.240 nan 0.000 0.531 3 A N 1.000 123.796 122.820 -0.040 0.000 2.540 3 A HA 0.526 4.988 4.320 0.236 0.000 0.239 3 A C 1.796 179.357 177.584 -0.038 0.000 1.061 3 A CA 0.435 52.450 52.037 -0.036 0.000 0.758 3 A CB -1.043 17.942 19.000 -0.024 0.000 0.991 3 A HN 1.471 nan 8.150 nan 0.000 0.502 4 G N 1.561 110.337 108.800 -0.040 0.000 2.189 4 G HA2 -0.255 3.846 3.960 0.236 0.000 0.267 4 G HA3 -0.255 3.846 3.960 0.236 0.000 0.267 4 G C 0.284 175.159 174.900 -0.041 0.000 0.975 4 G CA 1.061 46.138 45.100 -0.038 0.000 0.644 4 G HN 0.865 nan 8.290 nan 0.000 0.537 5 K N -0.010 120.360 120.400 -0.050 0.000 2.156 5 K HA 0.614 5.075 4.320 0.236 0.000 0.250 5 K C 0.393 176.954 176.600 -0.065 0.000 0.955 5 K CA -0.980 55.276 56.287 -0.051 0.000 0.855 5 K CB 2.598 35.067 32.500 -0.052 0.000 1.101 5 K HN 0.007 nan 8.250 nan 0.000 0.434 6 V N 3.257 123.139 119.914 -0.053 0.000 2.599 6 V HA 0.023 4.285 4.120 0.236 0.000 0.300 6 V C 0.424 176.469 176.094 -0.081 0.000 1.034 6 V CA 0.293 62.560 62.300 -0.055 0.000 1.115 6 V CB 0.012 31.819 31.823 -0.028 0.000 0.934 6 V HN 0.550 nan 8.190 nan 0.000 0.485 7 I N 5.396 125.898 120.570 -0.113 0.000 2.354 7 I HA 0.359 4.670 4.170 0.236 0.000 0.292 7 I C 0.290 176.362 176.117 -0.075 0.000 0.989 7 I CA -0.505 60.693 61.300 -0.170 0.000 1.188 7 I CB 1.277 39.039 38.000 -0.397 0.000 1.342 7 I HN 0.540 nan 8.210 nan 0.000 0.457 8 K N 6.043 126.420 120.400 -0.039 0.000 2.227 8 K HA 0.546 5.008 4.320 0.236 0.000 0.280 8 K C -0.715 175.914 176.600 0.049 0.000 1.041 8 K CA -0.385 55.915 56.287 0.022 0.000 0.905 8 K CB 1.246 33.764 32.500 0.029 0.000 1.068 8 K HN 0.787 nan 8.250 nan 0.000 0.470 9 C N 0.329 119.691 119.300 0.104 0.000 3.336 9 C HA 0.545 5.146 4.460 0.236 0.000 0.339 9 C C -1.470 173.622 174.990 0.170 0.000 1.468 9 C CA -1.392 57.724 59.018 0.163 0.000 1.287 9 C CB 1.279 29.181 27.740 0.270 0.000 1.682 9 C HN 0.495 nan 8.230 nan 0.000 0.451 10 K N 1.118 121.642 120.400 0.207 0.000 2.174 10 K HA 0.812 5.274 4.320 0.236 0.000 0.275 10 K C 0.051 176.832 176.600 0.302 0.000 1.015 10 K CA 0.299 56.734 56.287 0.246 0.000 0.933 10 K CB 1.426 34.104 32.500 0.297 0.000 1.025 10 K HN 1.202 nan 8.250 nan 0.000 0.463 11 A N 0.764 123.752 122.820 0.281 0.000 2.532 11 A HA 0.769 5.230 4.320 0.236 0.000 0.290 11 A C -1.336 176.423 177.584 0.292 0.000 1.143 11 A CA -0.723 51.501 52.037 0.313 0.000 0.728 11 A CB 1.605 20.636 19.000 0.053 0.000 1.317 11 A HN 0.572 nan 8.150 nan 0.000 0.414 12 A N 0.725 123.746 122.820 0.334 0.000 2.280 12 A HA 0.587 5.049 4.320 0.236 0.000 0.320 12 A C -0.522 177.138 177.584 0.126 0.000 1.366 12 A CA -0.310 51.799 52.037 0.119 0.000 0.938 12 A CB -0.213 18.717 19.000 -0.117 0.000 1.157 12 A HN 1.072 nan 8.150 nan 0.000 0.536 13 V N 3.562 123.489 119.914 0.021 0.000 2.439 13 V HA 0.306 4.567 4.120 0.236 0.000 0.282 13 V C -0.201 175.781 176.094 -0.187 0.000 1.039 13 V CA -0.467 61.698 62.300 -0.224 0.000 0.913 13 V CB 1.372 32.858 31.823 -0.561 0.000 0.983 13 V HN 0.767 nan 8.190 nan 0.000 0.460 14 L N 4.625 125.722 121.223 -0.212 0.000 2.264 14 L HA 0.426 4.908 4.340 0.236 0.000 0.287 14 L C -0.015 176.712 176.870 -0.239 0.000 1.039 14 L CA 0.314 55.012 54.840 -0.238 0.000 0.829 14 L CB 0.824 42.738 42.059 -0.242 0.000 1.211 14 L HN 0.737 nan 8.230 nan 0.000 0.427 15 W N 2.464 123.721 121.300 -0.071 0.000 2.640 15 W HA 0.221 5.023 4.660 0.237 0.000 0.268 15 W C 0.756 177.244 176.519 -0.051 0.000 1.263 15 W CA -0.101 57.221 57.345 -0.039 0.000 1.344 15 W CB 0.537 29.977 29.460 -0.033 0.000 1.093 15 W HN 0.483 nan 8.180 nan 0.000 0.603 16 E N 0.051 120.318 120.200 0.112 0.000 2.372 16 E HA 0.150 4.641 4.350 0.236 0.000 0.279 16 E C -1.070 175.498 176.600 -0.053 0.000 0.946 16 E CA -0.691 55.731 56.400 0.037 0.000 0.769 16 E CB 1.340 31.066 29.700 0.043 0.000 1.230 16 E HN -0.226 nan 8.360 nan 0.000 0.442 17 E N 2.235 122.404 120.200 -0.053 0.000 2.418 17 E HA 0.066 4.558 4.350 0.236 0.000 0.261 17 E C -0.515 176.032 176.600 -0.088 0.000 1.070 17 E CA 0.320 56.671 56.400 -0.081 0.000 0.931 17 E CB 0.307 29.978 29.700 -0.048 0.000 0.954 17 E HN 0.485 nan 8.360 nan 0.000 0.439 18 K N -0.388 119.945 120.400 -0.111 0.000 3.160 18 K HA -0.182 4.280 4.320 0.236 0.000 0.280 18 K C -0.551 175.983 176.600 -0.110 0.000 1.154 18 K CA 0.738 56.969 56.287 -0.093 0.000 0.822 18 K CB -0.859 31.610 32.500 -0.051 0.000 1.239 18 K HN 0.284 nan 8.250 nan 0.000 0.489 19 K N -0.020 120.282 120.400 -0.164 0.000 2.340 19 K HA 0.467 4.928 4.320 0.236 0.000 0.244 19 K C -2.625 173.815 176.600 -0.266 0.000 0.973 19 K CA -2.292 53.901 56.287 -0.157 0.000 0.828 19 K CB 1.286 33.726 32.500 -0.101 0.000 1.226 19 K HN -0.257 nan 8.250 nan 0.000 0.437 20 P HA 0.090 nan 4.420 nan 0.000 0.268 20 P C -0.400 176.744 177.300 -0.260 0.000 1.208 20 P CA -0.007 62.969 63.100 -0.205 0.000 0.777 20 P CB 0.203 31.859 31.700 -0.074 0.000 0.875 21 F N -0.097 119.740 119.950 -0.188 0.000 2.506 21 F HA 0.141 4.810 4.527 0.235 0.000 0.351 21 F C 1.514 177.260 175.800 -0.090 0.000 1.136 21 F CA 0.546 58.445 58.000 -0.169 0.000 1.298 21 F CB 0.254 39.096 39.000 -0.264 0.000 1.145 21 F HN 0.107 nan 8.300 nan 0.000 0.593 22 S N 4.143 119.936 115.700 0.155 0.000 2.420 22 S HA 0.444 5.055 4.470 0.236 0.000 0.313 22 S C -0.520 174.142 174.600 0.103 0.000 1.079 22 S CA -0.815 57.475 58.200 0.151 0.000 1.104 22 S CB -0.189 63.200 63.200 0.314 0.000 0.969 22 S HN 0.391 nan 8.310 nan 0.000 0.471 23 I N 6.138 126.727 120.570 0.032 0.000 2.308 23 I HA 0.331 4.642 4.170 0.236 0.000 0.293 23 I C 0.455 176.611 176.117 0.065 0.000 1.078 23 I CA 0.220 61.517 61.300 -0.005 0.000 1.292 23 I CB -0.158 37.770 38.000 -0.121 0.000 1.423 23 I HN 0.809 nan 8.210 nan 0.000 0.493 24 E N 4.528 124.793 120.200 0.109 0.000 2.447 24 E HA 0.379 4.871 4.350 0.236 0.000 0.279 24 E C -1.144 175.535 176.600 0.132 0.000 1.053 24 E CA -0.994 55.480 56.400 0.124 0.000 0.840 24 E CB 1.433 31.230 29.700 0.161 0.000 1.409 24 E HN 0.398 nan 8.360 nan 0.000 0.461 25 E N 1.082 121.356 120.200 0.123 0.000 2.344 25 E HA 0.289 4.781 4.350 0.236 0.000 0.270 25 E C -0.415 176.254 176.600 0.116 0.000 1.021 25 E CA -0.587 55.883 56.400 0.117 0.000 0.887 25 E CB 1.094 30.854 29.700 0.099 0.000 0.997 25 E HN 0.447 nan 8.360 nan 0.000 0.429 26 V N 0.870 120.851 119.914 0.111 0.000 3.074 26 V HA 0.559 4.820 4.120 0.236 0.000 0.314 26 V C -0.763 175.404 176.094 0.121 0.000 1.117 26 V CA -0.936 61.429 62.300 0.109 0.000 1.014 26 V CB 1.897 33.765 31.823 0.075 0.000 1.057 26 V HN 0.703 nan 8.190 nan 0.000 0.438 27 E N 1.309 121.586 120.200 0.128 0.000 2.151 27 E HA 0.619 5.111 4.350 0.236 0.000 0.275 27 E C -1.423 175.259 176.600 0.137 0.000 0.936 27 E CA -0.743 55.718 56.400 0.102 0.000 0.777 27 E CB 2.368 32.110 29.700 0.071 0.000 1.108 27 E HN 0.594 nan 8.360 nan 0.000 0.401 28 V N 2.552 122.519 119.914 0.088 0.000 2.334 28 V HA 0.362 4.624 4.120 0.236 0.000 0.281 28 V C 0.352 176.421 176.094 -0.041 0.000 1.016 28 V CA -0.770 61.557 62.300 0.045 0.000 0.832 28 V CB 1.069 32.950 31.823 0.096 0.000 0.999 28 V HN 0.807 nan 8.190 nan 0.000 0.439 29 A N 8.486 131.263 122.820 -0.071 0.000 2.406 29 A HA 0.609 5.070 4.320 0.236 0.000 0.243 29 A C -2.014 175.526 177.584 -0.073 0.000 1.082 29 A CA -0.891 51.108 52.037 -0.064 0.000 0.786 29 A CB -0.146 18.818 19.000 -0.061 0.000 1.029 29 A HN 0.637 nan 8.150 nan 0.000 0.495 30 P HA 0.242 nan 4.420 nan 0.000 0.272 30 P C -2.741 174.526 177.300 -0.056 0.000 1.230 30 P CA -1.345 61.720 63.100 -0.058 0.000 0.788 30 P CB -0.288 31.382 31.700 -0.051 0.000 0.949 31 P HA 0.170 nan 4.420 nan 0.000 0.276 31 P C -0.079 177.192 177.300 -0.050 0.000 1.230 31 P CA 0.150 63.221 63.100 -0.048 0.000 0.776 31 P CB 0.911 32.589 31.700 -0.038 0.000 0.888 32 K N 1.453 121.824 120.400 -0.048 0.000 2.440 32 K HA 0.509 4.971 4.320 0.236 0.000 0.252 32 K C 0.511 177.075 176.600 -0.059 0.000 1.044 32 K CA -0.749 55.510 56.287 -0.047 0.000 0.962 32 K CB 0.277 32.755 32.500 -0.037 0.000 1.269 32 K HN 0.485 nan 8.250 nan 0.000 0.505 33 A N 0.796 123.577 122.820 -0.066 0.000 2.565 33 A HA -0.007 4.455 4.320 0.236 0.000 0.237 33 A C -0.459 177.081 177.584 -0.072 0.000 1.053 33 A CA 0.478 52.428 52.037 -0.144 0.000 0.755 33 A CB -0.836 18.101 19.000 -0.105 0.000 0.980 33 A HN 0.908 nan 8.150 nan 0.000 0.506 34 H N -0.579 118.475 119.070 -0.027 0.000 2.862 34 H HA -0.147 4.551 4.556 0.236 0.000 0.290 34 H C -0.121 175.187 175.328 -0.033 0.000 1.211 34 H CA 1.476 57.508 56.048 -0.028 0.000 1.140 34 H CB -1.523 28.222 29.762 -0.029 0.000 1.341 34 H HN 0.859 nan 8.280 nan 0.000 0.392 35 E N -0.241 119.967 120.200 0.014 0.000 2.336 35 E HA 0.693 5.185 4.350 0.236 0.000 0.267 35 E C -0.627 175.966 176.600 -0.012 0.000 0.906 35 E CA -1.144 55.255 56.400 -0.002 0.000 0.781 35 E CB 3.173 32.860 29.700 -0.023 0.000 1.261 35 E HN -0.008 nan 8.360 nan 0.000 0.436 36 V N 1.595 121.505 119.914 -0.006 0.000 2.577 36 V HA 0.400 4.662 4.120 0.236 0.000 0.303 36 V C -0.602 175.496 176.094 0.006 0.000 1.042 36 V CA -0.789 61.511 62.300 -0.001 0.000 0.872 36 V CB 1.814 33.639 31.823 0.005 0.000 0.998 36 V HN 0.543 nan 8.190 nan 0.000 0.423 37 R N 4.370 124.878 120.500 0.014 0.000 2.346 37 R HA 0.760 5.241 4.340 0.236 0.000 0.311 37 R C -1.277 175.065 176.300 0.069 0.000 0.983 37 R CA -0.430 55.696 56.100 0.043 0.000 0.880 37 R CB 1.050 31.372 30.300 0.037 0.000 1.100 37 R HN 0.729 nan 8.270 nan 0.000 0.453 38 I N 3.861 124.473 120.570 0.070 0.000 2.465 38 I HA 0.269 4.580 4.170 0.236 0.000 0.291 38 I C -0.224 175.841 176.117 -0.087 0.000 1.014 38 I CA -0.865 60.437 61.300 0.002 0.000 1.093 38 I CB 1.992 39.971 38.000 -0.034 0.000 1.267 38 I HN 0.458 nan 8.210 nan 0.000 0.431 39 K N 7.401 127.678 120.400 -0.204 0.000 2.316 39 K HA 0.331 4.792 4.320 0.236 0.000 0.289 39 K C -0.411 175.894 176.600 -0.492 0.000 1.070 39 K CA -0.543 55.367 56.287 -0.627 0.000 0.928 39 K CB 0.623 32.849 32.500 -0.455 0.000 1.039 39 K HN 0.529 nan 8.250 nan 0.000 0.480 40 M N 3.963 123.144 119.600 -0.700 0.000 2.242 40 M HA 0.025 4.646 4.480 0.236 0.000 0.344 40 M C 0.853 176.881 176.300 -0.453 0.000 1.140 40 M CA 0.035 54.941 55.300 -0.657 0.000 1.160 40 M CB 1.437 33.305 32.600 -1.221 0.000 1.491 40 M HN 0.467 nan 8.290 nan 0.000 0.459 41 V N 1.082 120.930 119.914 -0.110 0.000 3.013 41 V HA 0.378 4.640 4.120 0.236 0.000 0.238 41 V C 0.369 176.627 176.094 0.274 0.000 1.161 41 V CA 0.681 63.032 62.300 0.086 0.000 1.170 41 V CB 0.847 32.681 31.823 0.018 0.000 0.917 41 V HN 0.920 nan 8.190 nan 0.000 0.478 42 A N -0.946 122.020 122.820 0.243 0.000 2.574 42 A HA 0.749 5.211 4.320 0.236 0.000 0.297 42 A C -0.754 176.965 177.584 0.226 0.000 1.062 42 A CA -0.151 52.008 52.037 0.203 0.000 0.686 42 A CB 2.103 21.154 19.000 0.085 0.000 1.285 42 A HN 0.030 nan 8.150 nan 0.000 0.403 43 T N 0.264 114.936 114.554 0.197 0.000 2.952 43 T HA 0.642 5.133 4.350 0.236 0.000 0.305 43 T C 0.123 174.900 174.700 0.128 0.000 1.064 43 T CA 0.339 62.564 62.100 0.207 0.000 1.008 43 T CB 1.220 70.326 68.868 0.397 0.000 1.078 43 T HN 1.640 nan 8.240 nan 0.000 0.459 44 G N 2.827 111.679 108.800 0.086 0.000 2.451 44 G HA2 0.619 4.721 3.960 0.236 0.000 0.303 44 G HA3 0.619 4.721 3.960 0.236 0.000 0.303 44 G C -0.359 174.576 174.900 0.059 0.000 1.166 44 G CA -0.706 44.415 45.100 0.036 0.000 0.884 44 G HN 0.838 nan 8.290 nan 0.000 0.514 45 I N 1.188 121.735 120.570 -0.038 0.000 2.287 45 I HA 0.166 4.478 4.170 0.236 0.000 0.290 45 I C 0.437 176.481 176.117 -0.122 0.000 1.069 45 I CA -0.390 60.827 61.300 -0.139 0.000 1.237 45 I CB 0.722 38.427 38.000 -0.491 0.000 1.418 45 I HN 0.324 nan 8.210 nan 0.000 0.481 46 C N 6.239 125.523 119.300 -0.026 0.000 2.405 46 C HA 0.329 4.930 4.460 0.236 0.000 0.365 46 C C 2.082 177.082 174.990 0.017 0.000 1.233 46 C CA -0.587 58.441 59.018 0.016 0.000 2.230 46 C CB 1.184 28.971 27.740 0.079 0.000 2.443 46 C HN 0.942 nan 8.230 nan 0.000 0.556 47 R N 2.293 122.766 120.500 -0.046 0.000 2.127 47 R HA -0.073 4.409 4.340 0.236 0.000 0.238 47 R C 2.090 178.199 176.300 -0.318 0.000 1.134 47 R CA 2.423 58.420 56.100 -0.172 0.000 0.975 47 R CB -0.627 29.553 30.300 -0.200 0.000 0.865 47 R HN 0.836 nan 8.270 nan 0.000 0.447 48 S N 0.665 116.294 115.700 -0.118 0.000 2.419 48 S HA -0.091 4.520 4.470 0.236 0.000 0.233 48 S C 1.096 175.786 174.600 0.149 0.000 1.016 48 S CA 1.257 59.449 58.200 -0.014 0.000 0.974 48 S CB -0.219 63.000 63.200 0.032 0.000 0.786 48 S HN 0.444 nan 8.310 nan 0.000 0.492 49 D N 1.265 121.840 120.400 0.292 0.000 2.144 49 D HA -0.113 4.668 4.640 0.236 0.000 0.200 49 D C 1.595 178.152 176.300 0.428 0.000 0.978 49 D CA 1.083 55.303 54.000 0.367 0.000 0.833 49 D CB -0.360 40.812 40.800 0.620 0.000 0.961 49 D HN 0.385 nan 8.370 nan 0.000 0.470 50 D N -0.103 120.572 120.400 0.458 0.000 2.178 50 D HA -0.166 4.615 4.640 0.236 0.000 0.202 50 D C 1.823 178.261 176.300 0.230 0.000 0.974 50 D CA 0.951 55.187 54.000 0.393 0.000 0.841 50 D CB 0.099 41.092 40.800 0.322 0.000 0.953 50 D HN 0.121 nan 8.370 nan 0.000 0.478 51 H N -0.574 118.582 119.070 0.144 0.000 2.421 51 H HA -0.037 4.660 4.556 0.235 0.000 0.298 51 H C 2.256 177.600 175.328 0.025 0.000 1.087 51 H CA 0.824 56.917 56.048 0.075 0.000 1.330 51 H CB -0.465 29.340 29.762 0.070 0.000 1.388 51 H HN 0.135 nan 8.280 nan 0.000 0.526 52 V N 0.235 120.214 119.914 0.110 0.000 2.358 52 V HA -0.195 4.067 4.120 0.236 0.000 0.246 52 V C 2.679 178.740 176.094 -0.054 0.000 1.047 52 V CA 1.306 63.583 62.300 -0.040 0.000 1.035 52 V CB -0.639 31.030 31.823 -0.256 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 V N 1.072 120.954 119.914 -0.053 0.000 2.343 53 V HA -0.217 4.044 4.120 0.236 0.000 0.247 53 V C 2.545 178.601 176.094 -0.063 0.000 1.051 53 V CA 2.341 64.557 62.300 -0.140 0.000 1.036 53 V CB -0.876 30.820 31.823 -0.212 0.000 0.654 53 V HN 0.755 nan 8.190 nan 0.000 0.451 54 S N -0.266 115.444 115.700 0.017 0.000 2.562 54 S HA 0.222 4.833 4.470 0.236 0.000 0.221 54 S C 1.703 176.310 174.600 0.012 0.000 0.975 54 S CA 0.790 59.007 58.200 0.028 0.000 0.918 54 S CB 0.390 63.641 63.200 0.084 0.000 0.772 54 S HN 1.225 nan 8.310 nan 0.000 0.531 55 G N 0.401 109.204 108.800 0.005 0.000 2.159 55 G HA2 -0.309 3.792 3.960 0.236 0.000 0.256 55 G HA3 -0.309 3.792 3.960 0.236 0.000 0.256 55 G C 0.752 175.646 174.900 -0.010 0.000 0.977 55 G CA 0.623 45.719 45.100 -0.006 0.000 0.652 55 G HN 0.493 nan 8.290 nan 0.000 0.531 56 T N -0.581 113.966 114.554 -0.012 0.000 2.746 56 T HA 0.052 4.543 4.350 0.236 0.000 0.267 56 T C 0.975 175.625 174.700 -0.084 0.000 1.039 56 T CA 1.534 63.575 62.100 -0.098 0.000 1.142 56 T CB 0.025 68.738 68.868 -0.259 0.000 0.866 56 T HN 0.543 nan 8.240 nan 0.000 0.444 57 L N 2.397 123.622 121.223 0.003 0.000 2.276 57 L HA 0.498 4.980 4.340 0.236 0.000 0.286 57 L C -0.820 176.081 176.870 0.053 0.000 1.024 57 L CA -0.629 54.241 54.840 0.050 0.000 0.826 57 L CB 1.103 43.252 42.059 0.150 0.000 1.211 57 L HN -0.156 nan 8.230 nan 0.000 0.422 58 V N 4.705 124.641 119.914 0.037 0.000 2.488 58 V HA 0.548 4.809 4.120 0.236 0.000 0.277 58 V C 0.428 176.554 176.094 0.053 0.000 1.046 58 V CA -0.006 62.310 62.300 0.027 0.000 0.986 58 V CB 1.063 32.892 31.823 0.010 0.000 0.989 58 V HN 0.898 nan 8.190 nan 0.000 0.475 59 T N 6.185 120.760 114.554 0.035 0.000 2.932 59 T HA 0.495 4.987 4.350 0.236 0.000 0.318 59 T C -2.937 171.730 174.700 -0.054 0.000 1.265 59 T CA -1.295 60.832 62.100 0.045 0.000 1.036 59 T CB 2.191 71.178 68.868 0.197 0.000 1.209 59 T HN 0.402 nan 8.240 nan 0.000 0.484 60 P HA 0.333 nan 4.420 nan 0.000 0.268 60 P C -0.797 176.351 177.300 -0.253 0.000 1.205 60 P CA -0.209 62.684 63.100 -0.345 0.000 0.771 60 P CB 0.367 31.555 31.700 -0.854 0.000 0.858 61 L N 4.524 125.698 121.223 -0.082 0.000 2.322 61 L HA 0.547 5.029 4.340 0.236 0.000 0.269 61 L C -2.031 174.956 176.870 0.195 0.000 1.012 61 L CA -2.384 52.484 54.840 0.047 0.000 0.815 61 L CB 1.792 43.865 42.059 0.023 0.000 1.295 61 L HN 0.229 nan 8.230 nan 0.000 0.438 62 P HA 0.186 nan 4.420 nan 0.000 0.274 62 P C -1.005 176.304 177.300 0.015 0.000 1.237 62 P CA -0.135 62.978 63.100 0.021 0.000 0.793 62 P CB 2.163 33.796 31.700 -0.112 0.000 0.977 63 V N 2.547 122.400 119.914 -0.102 0.000 3.087 63 V HA 0.417 4.678 4.120 0.236 0.000 0.306 63 V C -0.811 175.205 176.094 -0.130 0.000 1.187 63 V CA -1.107 61.169 62.300 -0.040 0.000 0.999 63 V CB 2.228 34.052 31.823 0.001 0.000 1.049 63 V HN 0.325 nan 8.190 nan 0.000 0.431 64 I N 5.497 125.979 120.570 -0.145 0.000 2.291 64 I HA 0.581 4.893 4.170 0.236 0.000 0.290 64 I C 0.773 176.876 176.117 -0.024 0.000 1.050 64 I CA -0.001 61.205 61.300 -0.157 0.000 1.245 64 I CB 1.261 38.970 38.000 -0.486 0.000 1.405 64 I HN 0.812 nan 8.210 nan 0.000 0.478 65 A N 4.947 127.762 122.820 -0.008 0.000 2.445 65 A HA 0.866 5.328 4.320 0.236 0.000 0.270 65 A C 0.588 177.858 177.584 -0.524 0.000 1.495 65 A CA 0.124 52.035 52.037 -0.210 0.000 0.840 65 A CB -0.083 18.768 19.000 -0.248 0.000 1.472 65 A HN 0.995 nan 8.150 nan 0.000 0.541 66 G N -1.763 106.488 108.800 -0.915 0.000 3.190 66 G HA2 0.224 4.326 3.960 0.236 0.000 0.686 66 G HA3 0.224 4.326 3.960 0.236 0.000 0.686 66 G C -0.269 174.570 174.900 -0.102 0.000 1.033 66 G CA 0.377 44.780 45.100 -1.162 0.000 0.797 66 G HN 2.237 nan 8.290 nan 0.000 0.567 67 H N 0.115 119.121 119.070 -0.108 0.000 3.726 67 H HA 0.294 4.992 4.556 0.236 0.000 0.262 67 H C 0.159 175.529 175.328 0.071 0.000 1.181 67 H CA 0.479 56.530 56.048 0.006 0.000 1.143 67 H CB 0.705 30.427 29.762 -0.067 0.000 1.627 67 H HN 0.623 nan 8.280 nan 0.000 0.750 68 E N 1.566 121.556 120.200 -0.351 0.000 2.183 68 E HA 0.635 5.126 4.350 0.236 0.000 0.250 68 E C -1.177 175.413 176.600 -0.017 0.000 0.901 68 E CA -0.563 55.744 56.400 -0.155 0.000 0.741 68 E CB 0.811 30.354 29.700 -0.261 0.000 1.182 68 E HN 0.497 nan 8.360 nan 0.000 0.425 69 A N 2.578 125.420 122.820 0.037 0.000 2.564 69 A HA 0.905 5.367 4.320 0.236 0.000 0.291 69 A C -1.657 175.952 177.584 0.042 0.000 1.102 69 A CA -0.202 51.870 52.037 0.058 0.000 0.660 69 A CB 1.562 20.604 19.000 0.070 0.000 1.283 69 A HN 0.597 nan 8.150 nan 0.000 0.430 70 A N -0.907 121.934 122.820 0.035 0.000 2.572 70 A HA 0.976 5.438 4.320 0.236 0.000 0.295 70 A C -0.086 177.489 177.584 -0.015 0.000 1.072 70 A CA 0.118 52.161 52.037 0.011 0.000 0.691 70 A CB 1.403 20.409 19.000 0.011 0.000 1.291 70 A HN 2.573 nan 8.150 nan 0.000 0.404 71 G N -0.495 108.283 108.800 -0.036 0.000 2.731 71 G HA2 0.614 4.715 3.960 0.236 0.000 0.309 71 G HA3 0.614 4.715 3.960 0.236 0.000 0.309 71 G C -1.709 173.158 174.900 -0.055 0.000 1.273 71 G CA -0.497 44.558 45.100 -0.074 0.000 0.798 71 G HN 0.813 nan 8.290 nan 0.000 0.509 72 I N 0.599 121.126 120.570 -0.072 0.000 2.498 72 I HA 0.331 4.643 4.170 0.236 0.000 0.290 72 I C -0.138 175.961 176.117 -0.030 0.000 1.032 72 I CA -1.016 60.260 61.300 -0.040 0.000 1.073 72 I CB 2.360 40.339 38.000 -0.035 0.000 1.251 72 I HN 0.162 nan 8.210 nan 0.000 0.426 73 V N 5.969 125.878 119.914 -0.009 0.000 2.493 73 V HA -0.029 4.233 4.120 0.236 0.000 0.292 73 V C 1.292 177.402 176.094 0.026 0.000 1.016 73 V CA 0.372 62.677 62.300 0.007 0.000 1.097 73 V CB 0.718 32.545 31.823 0.006 0.000 0.947 73 V HN 0.834 nan 8.190 nan 0.000 0.479 74 E N 3.008 123.243 120.200 0.057 0.000 2.102 74 E HA 0.009 4.500 4.350 0.236 0.000 0.190 74 E C 0.741 177.366 176.600 0.042 0.000 0.971 74 E CA 1.106 57.557 56.400 0.085 0.000 0.821 74 E CB 0.694 30.509 29.700 0.192 0.000 0.777 74 E HN 0.882 nan 8.360 nan 0.000 0.460 75 S N -0.506 115.210 115.700 0.027 0.000 2.587 75 S HA 0.547 5.159 4.470 0.236 0.000 0.269 75 S C -0.489 174.109 174.600 -0.004 0.000 1.154 75 S CA -0.974 57.228 58.200 0.004 0.000 0.824 75 S CB 1.046 64.241 63.200 -0.009 0.000 1.118 75 S HN 0.211 nan 8.310 nan 0.000 0.462 76 I N -0.705 119.856 120.570 -0.016 0.000 2.646 76 I HA 0.918 5.229 4.170 0.236 0.000 0.299 76 I C 0.395 176.486 176.117 -0.044 0.000 1.036 76 I CA -1.050 60.235 61.300 -0.025 0.000 1.074 76 I CB 1.588 39.574 38.000 -0.023 0.000 1.258 76 I HN 0.867 nan 8.210 nan 0.000 0.430 77 G N 2.730 111.495 108.800 -0.059 0.000 2.616 77 G HA2 0.220 4.322 3.960 0.236 0.000 0.268 77 G HA3 0.220 4.322 3.960 0.236 0.000 0.268 77 G C -0.523 174.298 174.900 -0.131 0.000 1.213 77 G CA -0.565 44.483 45.100 -0.087 0.000 0.926 77 G HN 0.919 nan 8.290 nan 0.000 0.523 78 E N -0.703 119.405 120.200 -0.154 0.000 2.529 78 E HA 0.303 4.795 4.350 0.236 0.000 0.259 78 E C 1.393 177.776 176.600 -0.362 0.000 0.966 78 E CA 1.068 57.354 56.400 -0.190 0.000 0.937 78 E CB -0.091 29.518 29.700 -0.152 0.000 0.923 78 E HN 1.082 nan 8.360 nan 0.000 0.468 79 G N 2.720 111.355 108.800 -0.276 0.000 2.199 79 G HA2 -0.277 3.825 3.960 0.236 0.000 0.254 79 G HA3 -0.277 3.825 3.960 0.236 0.000 0.254 79 G C 0.219 175.027 174.900 -0.153 0.000 0.982 79 G CA 0.062 44.974 45.100 -0.313 0.000 0.632 79 G HN 0.566 nan 8.290 nan 0.000 0.529 80 V N 2.034 121.871 119.914 -0.129 0.000 2.585 80 V HA 0.434 4.696 4.120 0.236 0.000 0.296 80 V C 1.663 177.765 176.094 0.014 0.000 1.035 80 V CA 1.580 63.880 62.300 -0.000 0.000 1.084 80 V CB 1.267 33.078 31.823 -0.018 0.000 0.953 80 V HN 0.823 nan 8.190 nan 0.000 0.483 81 T N -1.365 113.214 114.554 0.042 0.000 2.975 81 T HA -0.013 4.479 4.350 0.236 0.000 0.261 81 T C 1.227 175.940 174.700 0.022 0.000 0.984 81 T CA 0.494 62.611 62.100 0.028 0.000 0.911 81 T CB 0.229 69.119 68.868 0.037 0.000 1.127 81 T HN 0.709 nan 8.240 nan 0.000 0.514 82 T N 0.483 115.052 114.554 0.024 0.000 3.022 82 T HA 0.478 4.970 4.350 0.236 0.000 0.250 82 T C 0.512 175.220 174.700 0.013 0.000 1.060 82 T CA 0.368 62.479 62.100 0.018 0.000 1.013 82 T CB -0.109 68.769 68.868 0.018 0.000 0.982 82 T HN 0.646 nan 8.240 nan 0.000 0.508 83 V N -1.924 117.997 119.914 0.011 0.000 3.159 83 V HA 0.822 5.083 4.120 0.236 0.000 0.308 83 V C -1.523 174.573 176.094 0.004 0.000 1.190 83 V CA -1.654 60.651 62.300 0.007 0.000 1.037 83 V CB 2.295 34.122 31.823 0.006 0.000 1.060 83 V HN 0.231 nan 8.190 nan 0.000 0.437 84 R N 1.056 121.557 120.500 0.003 0.000 2.808 84 R HA 0.633 5.115 4.340 0.236 0.000 0.272 84 R C -3.020 173.282 176.300 0.002 0.000 0.995 84 R CA -2.096 54.005 56.100 0.001 0.000 0.917 84 R CB 2.404 32.705 30.300 0.001 0.000 1.217 84 R HN 0.522 nan 8.270 nan 0.000 0.471 85 P HA -0.054 nan 4.420 nan 0.000 0.261 85 P C 0.562 177.866 177.300 0.006 0.000 1.173 85 P CA 1.243 64.347 63.100 0.006 0.000 0.760 85 P CB 0.444 32.148 31.700 0.006 0.000 0.783 86 G N 1.889 110.694 108.800 0.008 0.000 2.217 86 G HA2 -0.193 3.909 3.960 0.236 0.000 0.246 86 G HA3 -0.193 3.909 3.960 0.236 0.000 0.246 86 G C -0.024 174.878 174.900 0.003 0.000 0.990 86 G CA -0.283 44.821 45.100 0.006 0.000 0.627 86 G HN 0.504 nan 8.290 nan 0.000 0.522 87 D N 1.468 121.870 120.400 0.003 0.000 2.382 87 D HA 0.404 5.185 4.640 0.236 0.000 0.245 87 D C 0.801 177.100 176.300 -0.001 0.000 1.120 87 D CA 0.242 54.243 54.000 0.002 0.000 0.890 87 D CB 0.712 41.514 40.800 0.003 0.000 1.201 87 D HN 0.347 nan 8.370 nan 0.000 0.433 88 K N 0.632 121.032 120.400 0.000 0.000 2.298 88 K HA 0.387 4.849 4.320 0.236 0.000 0.280 88 K C -0.191 176.410 176.600 0.001 0.000 1.032 88 K CA -0.503 55.783 56.287 -0.001 0.000 0.958 88 K CB 0.982 33.484 32.500 0.003 0.000 0.978 88 K HN 0.267 nan 8.250 nan 0.000 0.472 89 V N -0.022 119.891 119.914 -0.003 0.000 3.049 89 V HA 0.584 4.846 4.120 0.236 0.000 0.309 89 V C -0.795 175.301 176.094 0.003 0.000 1.148 89 V CA -1.115 61.185 62.300 0.001 0.000 0.990 89 V CB 1.752 33.574 31.823 -0.003 0.000 1.039 89 V HN 0.618 nan 8.190 nan 0.000 0.430 90 I N 3.144 123.721 120.570 0.010 0.000 2.382 90 I HA 0.511 4.823 4.170 0.236 0.000 0.286 90 I C -2.538 173.584 176.117 0.009 0.000 1.002 90 I CA -2.148 59.163 61.300 0.018 0.000 1.135 90 I CB 2.636 40.658 38.000 0.037 0.000 1.288 90 I HN 0.498 nan 8.210 nan 0.000 0.448 91 P HA 0.164 nan 4.420 nan 0.000 0.269 91 P C -0.991 176.297 177.300 -0.021 0.000 1.209 91 P CA -0.062 63.041 63.100 0.006 0.000 0.776 91 P CB 0.495 32.214 31.700 0.031 0.000 0.876 92 L N 3.880 125.058 121.223 -0.076 0.000 2.295 92 L HA 0.349 4.830 4.340 0.236 0.000 0.281 92 L C 1.299 178.030 176.870 -0.232 0.000 1.018 92 L CA -0.631 54.074 54.840 -0.226 0.000 0.841 92 L CB 0.514 42.442 42.059 -0.219 0.000 1.218 92 L HN 0.414 nan 8.230 nan 0.000 0.424 93 F N 0.209 120.029 119.950 -0.217 0.000 2.407 93 F HA 0.062 4.729 4.527 0.232 0.000 0.299 93 F C 0.770 176.457 175.800 -0.188 0.000 1.097 93 F CA -0.015 57.870 58.000 -0.192 0.000 1.422 93 F CB -0.439 38.460 39.000 -0.168 0.000 1.067 93 F HN 0.240 nan 8.300 nan 0.000 0.539 94 T N 4.168 118.229 114.554 -0.822 0.000 2.756 94 T HA 0.377 4.869 4.350 0.236 0.000 0.290 94 T C -2.491 172.025 174.700 -0.307 0.000 0.985 94 T CA -1.503 60.338 62.100 -0.432 0.000 0.955 94 T CB 1.576 70.181 68.868 -0.437 0.000 0.930 94 T HN -0.130 nan 8.240 nan 0.000 0.451 95 P HA 0.200 nan 4.420 nan 0.000 0.274 95 P C -0.655 176.583 177.300 -0.103 0.000 1.260 95 P CA -0.543 62.475 63.100 -0.138 0.000 0.793 95 P CB 0.556 32.187 31.700 -0.116 0.000 1.048 96 Q N 0.216 119.973 119.800 -0.071 0.000 2.695 96 Q HA 0.230 4.712 4.340 0.236 0.000 0.246 96 Q C 0.613 176.590 176.000 -0.039 0.000 0.961 96 Q CA -0.439 55.341 55.803 -0.038 0.000 0.708 96 Q CB -0.014 28.719 28.738 -0.008 0.000 1.282 96 Q HN 0.649 nan 8.270 nan 0.000 0.482 97 C N 0.997 120.267 119.300 -0.049 0.000 2.432 97 C HA 0.298 4.899 4.460 0.236 0.000 0.280 97 C C 1.693 176.660 174.990 -0.038 0.000 1.353 97 C CA 0.911 59.898 59.018 -0.052 0.000 1.766 97 C CB -1.070 26.631 27.740 -0.064 0.000 1.924 97 C HN 1.058 nan 8.230 nan 0.000 0.509 98 G N 0.622 109.409 108.800 -0.023 0.000 2.205 98 G HA2 -0.295 3.807 3.960 0.236 0.000 0.261 98 G HA3 -0.295 3.807 3.960 0.236 0.000 0.261 98 G C 0.887 175.780 174.900 -0.012 0.000 0.980 98 G CA 0.825 45.919 45.100 -0.011 0.000 0.632 98 G HN 0.641 nan 8.290 nan 0.000 0.533 99 K N -0.533 119.854 120.400 -0.022 0.000 2.435 99 K HA 0.271 4.733 4.320 0.236 0.000 0.199 99 K C 1.691 178.281 176.600 -0.017 0.000 1.153 99 K CA 0.472 56.746 56.287 -0.022 0.000 0.974 99 K CB 0.601 33.081 32.500 -0.033 0.000 0.997 99 K HN 0.692 nan 8.250 nan 0.000 0.547 100 C N 0.304 119.592 119.300 -0.021 0.000 2.480 100 C HA 0.351 4.953 4.460 0.236 0.000 0.358 100 C C 1.834 176.825 174.990 0.002 0.000 1.309 100 C CA -0.778 58.229 59.018 -0.019 0.000 2.465 100 C CB 1.216 28.933 27.740 -0.039 0.000 2.379 100 C HN 0.461 nan 8.230 nan 0.000 0.642 101 R N 0.453 120.957 120.500 0.007 0.000 2.120 101 R HA -0.045 4.436 4.340 0.236 0.000 0.234 101 R C 1.671 178.009 176.300 0.063 0.000 1.123 101 R CA 1.813 57.934 56.100 0.035 0.000 0.975 101 R CB -0.270 30.049 30.300 0.031 0.000 0.866 101 R HN 0.788 nan 8.270 nan 0.000 0.446 102 V N -0.141 119.792 119.914 0.032 0.000 2.323 102 V HA -0.280 3.982 4.120 0.236 0.000 0.244 102 V C 2.436 178.575 176.094 0.076 0.000 1.041 102 V CA 1.638 63.963 62.300 0.042 0.000 1.025 102 V CB -0.436 31.391 31.823 0.008 0.000 0.656 102 V HN 0.513 nan 8.190 nan 0.000 0.451 103 C N -0.066 119.260 119.300 0.043 0.000 2.422 103 C HA -0.115 4.486 4.460 0.236 0.000 0.279 103 C C 2.623 177.649 174.990 0.061 0.000 1.305 103 C CA 0.798 59.843 59.018 0.045 0.000 1.757 103 C CB -1.038 26.711 27.740 0.015 0.000 1.962 103 C HN 0.515 nan 8.230 nan 0.000 0.499 104 K N -0.608 119.830 120.400 0.062 0.000 2.418 104 K HA -0.017 4.445 4.320 0.236 0.000 0.195 104 K C 0.824 177.469 176.600 0.075 0.000 1.035 104 K CA 0.222 56.542 56.287 0.054 0.000 1.003 104 K CB -0.158 32.363 32.500 0.035 0.000 0.793 104 K HN 0.622 nan 8.250 nan 0.000 0.494 105 H N 1.855 120.935 119.070 0.017 0.000 2.582 105 H HA 0.051 4.750 4.556 0.238 0.000 0.345 105 H C -1.896 173.446 175.328 0.024 0.000 1.104 105 H CA -1.740 54.319 56.048 0.019 0.000 1.390 105 H CB 1.695 31.470 29.762 0.022 0.000 1.461 105 H HN -0.157 nan 8.280 nan 0.000 0.551 106 P HA -0.112 nan 4.420 nan 0.000 0.218 106 P C 0.702 178.087 177.300 0.142 0.000 1.149 106 P CA 1.091 64.185 63.100 -0.010 0.000 0.817 106 P CB 0.606 32.244 31.700 -0.104 0.000 0.785 107 E N -0.658 119.764 120.200 0.370 0.000 2.340 107 E HA 0.157 4.649 4.350 0.236 0.000 0.198 107 E C 1.385 178.086 176.600 0.169 0.000 0.961 107 E CA 0.233 56.777 56.400 0.241 0.000 0.905 107 E CB -0.657 29.172 29.700 0.214 0.000 0.884 107 E HN 0.127 nan 8.360 nan 0.000 0.491 108 G N 2.217 111.135 108.800 0.197 0.000 2.483 108 G HA2 0.177 4.279 3.960 0.236 0.000 0.248 108 G HA3 0.177 4.279 3.960 0.236 0.000 0.248 108 G C 0.578 175.539 174.900 0.103 0.000 1.248 108 G CA -0.108 45.027 45.100 0.058 0.000 0.838 108 G HN 0.192 nan 8.290 nan 0.000 0.566 109 N N 0.140 118.909 118.700 0.115 0.000 2.075 109 N HA 0.007 4.889 4.740 0.236 0.000 0.226 109 N C -0.145 175.483 175.510 0.196 0.000 1.343 109 N CA -0.412 52.726 53.050 0.148 0.000 0.881 109 N CB 0.306 38.896 38.487 0.172 0.000 1.100 109 N HN 0.299 nan 8.380 nan 0.000 0.495 110 F N 3.534 123.488 119.950 0.006 0.000 2.605 110 F HA 0.363 5.037 4.527 0.244 0.000 0.352 110 F C 0.533 176.322 175.800 -0.017 0.000 1.236 110 F CA -1.681 56.317 58.000 -0.004 0.000 1.267 110 F CB -0.720 38.278 39.000 -0.003 0.000 1.632 110 F HN 0.119 nan 8.300 nan 0.000 0.639 111 C N 5.442 124.672 119.300 -0.116 0.000 2.502 111 C HA -0.032 4.569 4.460 0.236 0.000 0.404 111 C C 2.037 176.835 174.990 -0.320 0.000 1.409 111 C CA -0.223 58.694 59.018 -0.168 0.000 1.648 111 C CB -0.663 27.003 27.740 -0.123 0.000 2.571 111 C HN 0.886 nan 8.230 nan 0.000 0.601 112 L N 4.308 125.399 121.223 -0.219 0.000 2.456 112 L HA -0.046 4.436 4.340 0.236 0.000 0.224 112 L C 2.222 178.967 176.870 -0.209 0.000 1.148 112 L CA 1.019 55.725 54.840 -0.224 0.000 0.825 112 L CB -0.491 41.489 42.059 -0.130 0.000 0.937 112 L HN 0.699 nan 8.230 nan 0.000 0.450 113 K N 0.755 121.044 120.400 -0.185 0.000 2.487 113 K HA 0.020 4.482 4.320 0.236 0.000 0.192 113 K C 0.318 176.813 176.600 -0.174 0.000 1.027 113 K CA -0.058 56.137 56.287 -0.152 0.000 1.054 113 K CB -0.775 31.655 32.500 -0.116 0.000 0.824 113 K HN 0.527 nan 8.250 nan 0.000 0.510 114 N N 0.813 119.354 118.700 -0.264 0.000 2.374 114 N HA -0.108 4.774 4.740 0.236 0.000 0.241 114 N C 0.045 175.461 175.510 -0.157 0.000 1.262 114 N CA 0.152 53.053 53.050 -0.247 0.000 0.880 114 N CB 0.512 38.724 38.487 -0.458 0.000 1.105 114 N HN -0.206 nan 8.380 nan 0.000 0.438 115 D N 0.194 120.542 120.400 -0.087 0.000 2.463 115 D HA 0.111 4.893 4.640 0.236 0.000 0.224 115 D C 0.496 176.790 176.300 -0.010 0.000 1.174 115 D CA -0.299 53.674 54.000 -0.045 0.000 0.829 115 D CB -0.005 40.774 40.800 -0.036 0.000 0.993 115 D HN 0.554 nan 8.370 nan 0.000 0.497 116 L N -0.146 121.102 121.223 0.041 0.000 2.200 116 L HA 0.098 4.579 4.340 0.236 0.000 0.200 116 L C 2.143 179.100 176.870 0.146 0.000 1.072 116 L CA 1.496 56.409 54.840 0.121 0.000 0.787 116 L CB -0.714 41.511 42.059 0.277 0.000 0.957 116 L HN 0.101 nan 8.230 nan 0.000 0.459 117 S N -0.560 115.251 115.700 0.185 0.000 2.368 117 S HA -0.082 4.530 4.470 0.236 0.000 0.224 117 S C 1.083 175.728 174.600 0.075 0.000 1.029 117 S CA 1.057 59.354 58.200 0.161 0.000 0.988 117 S CB -0.390 62.923 63.200 0.187 0.000 0.838 117 S HN 0.373 nan 8.310 nan 0.000 0.462 118 M N 2.635 122.260 119.600 0.043 0.000 2.067 118 M HA 0.369 4.991 4.480 0.236 0.000 0.214 118 M C -2.987 173.325 176.300 0.019 0.000 0.891 118 M CA -1.472 53.843 55.300 0.025 0.000 0.697 118 M CB 2.211 34.819 32.600 0.014 0.000 1.616 118 M HN 0.061 nan 8.290 nan 0.000 0.354 119 P HA 0.165 nan 4.420 nan 0.000 0.271 119 P C -0.340 176.972 177.300 0.019 0.000 1.220 119 P CA 0.046 63.163 63.100 0.029 0.000 0.768 119 P CB 1.203 32.934 31.700 0.052 0.000 0.848 120 R N 1.859 122.378 120.500 0.032 0.000 2.225 120 R HA 0.199 4.680 4.340 0.236 0.000 0.194 120 R C 1.204 177.570 176.300 0.111 0.000 0.957 120 R CA 0.482 56.614 56.100 0.054 0.000 1.042 120 R CB -0.143 30.193 30.300 0.059 0.000 1.004 120 R HN 0.762 nan 8.270 nan 0.000 0.509 121 G N 2.407 111.289 108.800 0.137 0.000 2.272 121 G HA2 -0.281 3.820 3.960 0.236 0.000 0.280 121 G HA3 -0.281 3.820 3.960 0.236 0.000 0.280 121 G C 0.083 175.228 174.900 0.407 0.000 1.067 121 G CA 0.734 46.005 45.100 0.284 0.000 0.902 121 G HN 0.467 nan 8.290 nan 0.000 0.500 122 T N -3.440 111.223 114.554 0.181 0.000 2.864 122 T HA 0.799 5.291 4.350 0.236 0.000 0.289 122 T C 0.682 175.249 174.700 -0.221 0.000 1.082 122 T CA -1.136 60.974 62.100 0.018 0.000 1.009 122 T CB 1.629 70.513 68.868 0.027 0.000 1.234 122 T HN 0.169 nan 8.240 nan 0.000 0.526 123 M N 1.458 120.813 119.600 -0.408 0.000 2.113 123 M HA 0.206 4.828 4.480 0.236 0.000 0.288 123 M C 1.777 177.985 176.300 -0.152 0.000 1.225 123 M CA -0.210 54.897 55.300 -0.322 0.000 1.148 123 M CB 0.100 32.516 32.600 -0.307 0.000 1.388 123 M HN 0.733 nan 8.290 nan 0.000 0.469 124 Q N 1.173 120.904 119.800 -0.116 0.000 2.152 124 Q HA -0.194 4.288 4.340 0.236 0.000 0.206 124 Q C 1.070 177.033 176.000 -0.063 0.000 0.985 124 Q CA 1.915 57.671 55.803 -0.078 0.000 0.863 124 Q CB -0.547 28.150 28.738 -0.068 0.000 0.904 124 Q HN 0.744 nan 8.270 nan 0.000 0.422 125 D N -1.197 119.165 120.400 -0.063 0.000 2.363 125 D HA 0.014 4.796 4.640 0.236 0.000 0.226 125 D C 1.019 177.297 176.300 -0.037 0.000 1.020 125 D CA 0.869 54.842 54.000 -0.044 0.000 0.892 125 D CB -0.301 40.477 40.800 -0.038 0.000 0.900 125 D HN 0.295 nan 8.370 nan 0.000 0.531 126 G N -0.173 108.602 108.800 -0.042 0.000 2.159 126 G HA2 -0.251 3.851 3.960 0.236 0.000 0.256 126 G HA3 -0.251 3.851 3.960 0.236 0.000 0.256 126 G C 0.408 175.301 174.900 -0.011 0.000 0.977 126 G CA 0.756 45.846 45.100 -0.017 0.000 0.652 126 G HN 0.878 nan 8.290 nan 0.000 0.531 127 T N -2.581 111.951 114.554 -0.037 0.000 2.926 127 T HA 0.773 5.265 4.350 0.236 0.000 0.289 127 T C -0.092 174.583 174.700 -0.042 0.000 1.054 127 T CA 0.306 62.390 62.100 -0.026 0.000 1.015 127 T CB 2.240 71.094 68.868 -0.024 0.000 1.167 127 T HN 1.128 nan 8.240 nan 0.000 0.526 128 S N -0.590 115.125 115.700 0.025 0.000 2.509 128 S HA 0.451 5.063 4.470 0.236 0.000 0.297 128 S C 0.664 175.335 174.600 0.118 0.000 1.118 128 S CA -0.949 57.350 58.200 0.164 0.000 1.074 128 S CB 0.883 64.194 63.200 0.186 0.000 1.038 128 S HN 0.652 nan 8.310 nan 0.000 0.498 129 R N 2.165 122.769 120.500 0.173 0.000 2.334 129 R HA 0.218 4.699 4.340 0.236 0.000 0.216 129 R C -0.928 175.211 176.300 -0.268 0.000 0.905 129 R CA 0.252 56.264 56.100 -0.147 0.000 1.064 129 R CB -0.398 29.739 30.300 -0.271 0.000 1.046 129 R HN 0.509 nan 8.270 nan 0.000 0.508 130 F N 0.413 120.378 119.950 0.025 0.000 2.495 130 F HA 0.332 5.000 4.527 0.235 0.000 0.327 130 F C 0.762 176.550 175.800 -0.020 0.000 1.103 130 F CA -0.995 56.978 58.000 -0.044 0.000 0.949 130 F CB 1.844 40.756 39.000 -0.147 0.000 1.142 130 F HN -0.216 nan 8.300 nan 0.000 0.457 131 T N -0.644 114.030 114.554 0.200 0.000 2.893 131 T HA 0.671 5.163 4.350 0.236 0.000 0.291 131 T C -1.306 173.469 174.700 0.125 0.000 1.028 131 T CA -0.832 61.346 62.100 0.131 0.000 0.995 131 T CB 1.557 70.486 68.868 0.100 0.000 1.051 131 T HN 0.844 nan 8.240 nan 0.000 0.470 132 C N 3.871 123.254 119.300 0.138 0.000 2.642 132 C HA 0.678 5.280 4.460 0.236 0.000 0.344 132 C C 0.630 175.787 174.990 0.277 0.000 1.110 132 C CA -0.454 58.675 59.018 0.186 0.000 1.298 132 C CB -0.088 27.737 27.740 0.141 0.000 1.827 132 C HN 1.200 nan 8.230 nan 0.000 0.467 133 R N 3.877 124.502 120.500 0.209 0.000 3.641 133 R HA -0.193 4.288 4.340 0.236 0.000 0.286 133 R C 1.173 177.544 176.300 0.119 0.000 1.153 133 R CA 1.191 57.383 56.100 0.152 0.000 0.775 133 R CB -1.985 28.404 30.300 0.148 0.000 1.215 133 R HN 2.100 nan 8.270 nan 0.000 0.474 134 G N -0.904 107.964 108.800 0.113 0.000 2.179 134 G HA2 -0.340 3.761 3.960 0.236 0.000 0.260 134 G HA3 -0.340 3.761 3.960 0.236 0.000 0.260 134 G C -0.003 174.956 174.900 0.098 0.000 0.977 134 G CA 0.757 45.909 45.100 0.087 0.000 0.641 134 G HN 0.194 nan 8.290 nan 0.000 0.533 135 K N 0.962 121.447 120.400 0.142 0.000 2.123 135 K HA 0.565 5.026 4.320 0.236 0.000 0.259 135 K C -2.461 174.211 176.600 0.120 0.000 0.960 135 K CA -2.499 53.876 56.287 0.147 0.000 0.872 135 K CB 1.763 34.407 32.500 0.240 0.000 1.079 135 K HN 0.101 nan 8.250 nan 0.000 0.440 136 P HA 0.228 nan 4.420 nan 0.000 0.271 136 P C -0.392 176.910 177.300 0.002 0.000 1.216 136 P CA -0.226 62.895 63.100 0.035 0.000 0.776 136 P CB 0.607 32.301 31.700 -0.011 0.000 0.881 137 I N 2.420 122.990 120.570 0.001 0.000 2.509 137 I HA 0.289 4.600 4.170 0.236 0.000 0.293 137 I C 0.973 177.099 176.117 0.016 0.000 1.020 137 I CA -0.856 60.417 61.300 -0.045 0.000 1.088 137 I CB 0.877 38.800 38.000 -0.128 0.000 1.267 137 I HN 0.373 nan 8.210 nan 0.000 0.430 138 H N 4.510 123.636 119.070 0.093 0.000 2.690 138 H HA 0.244 4.942 4.556 0.237 0.000 0.365 138 H C 0.096 175.560 175.328 0.227 0.000 1.142 138 H CA 0.204 56.367 56.048 0.192 0.000 1.417 138 H CB 0.906 30.754 29.762 0.143 0.000 1.446 138 H HN 0.468 nan 8.280 nan 0.000 0.599 139 H N 0.981 120.280 119.070 0.382 0.000 2.544 139 H HA 0.081 4.778 4.556 0.236 0.000 0.365 139 H C -0.555 174.982 175.328 0.348 0.000 1.268 139 H CA -0.068 56.203 56.048 0.371 0.000 1.400 139 H CB 1.056 30.995 29.762 0.294 0.000 1.538 139 H HN 0.325 nan 8.280 nan 0.000 0.597 140 F N 1.368 121.465 119.950 0.246 0.000 2.539 140 F HA 0.188 4.856 4.527 0.236 0.000 0.328 140 F C -0.038 175.835 175.800 0.122 0.000 1.148 140 F CA -0.949 57.127 58.000 0.126 0.000 0.940 140 F CB 0.175 39.207 39.000 0.054 0.000 1.194 140 F HN 0.558 nan 8.300 nan 0.000 0.438 141 L N 6.088 127.100 121.223 -0.353 0.000 3.839 141 L HA -0.285 4.197 4.340 0.236 0.000 0.416 141 L C 1.206 178.027 176.870 -0.082 0.000 1.195 141 L CA 0.895 55.540 54.840 -0.326 0.000 0.946 141 L CB -1.986 39.721 42.059 -0.587 0.000 1.891 141 L HN 1.211 nan 8.230 nan 0.000 0.963 142 G N -1.094 107.717 108.800 0.019 0.000 2.166 142 G HA2 -0.395 3.707 3.960 0.236 0.000 0.260 142 G HA3 -0.395 3.707 3.960 0.236 0.000 0.260 142 G C 0.700 175.666 174.900 0.110 0.000 0.986 142 G CA 1.483 46.613 45.100 0.049 0.000 0.683 142 G HN 0.708 nan 8.290 nan 0.000 0.527 143 T N -4.729 109.914 114.554 0.148 0.000 3.272 143 T HA 0.461 4.952 4.350 0.236 0.000 0.247 143 T C 1.198 176.029 174.700 0.218 0.000 0.990 143 T CA 1.136 63.329 62.100 0.155 0.000 1.213 143 T CB 0.170 69.113 68.868 0.125 0.000 1.124 143 T HN 1.336 nan 8.240 nan 0.000 0.401 144 S N 1.954 117.793 115.700 0.232 0.000 3.527 144 S HA -0.131 4.481 4.470 0.236 0.000 0.409 144 S C 0.864 175.528 174.600 0.107 0.000 0.900 144 S CA 0.717 59.030 58.200 0.188 0.000 1.320 144 S CB -1.829 61.531 63.200 0.267 0.000 0.915 144 S HN 1.100 nan 8.310 nan 0.000 0.575 145 T N -2.533 112.042 114.554 0.035 0.000 3.107 145 T HA 0.249 4.741 4.350 0.236 0.000 0.249 145 T C 0.433 175.266 174.700 0.222 0.000 1.096 145 T CA -0.051 62.081 62.100 0.053 0.000 1.012 145 T CB -0.190 68.706 68.868 0.048 0.000 0.977 145 T HN 0.325 nan 8.240 nan 0.000 0.527 146 F N 2.985 123.001 119.950 0.110 0.000 2.783 146 F HA 0.655 5.324 4.527 0.237 0.000 0.338 146 F C 0.807 176.672 175.800 0.108 0.000 1.178 146 F CA -1.444 56.674 58.000 0.196 0.000 1.343 146 F CB -1.261 37.822 39.000 0.138 0.000 1.496 146 F HN 0.188 nan 8.300 nan 0.000 0.583 147 S N -0.625 115.094 115.700 0.031 0.000 2.537 147 S HA 0.270 4.882 4.470 0.236 0.000 0.271 147 S C 0.601 174.886 174.600 -0.525 0.000 1.148 147 S CA -0.529 57.596 58.200 -0.124 0.000 0.868 147 S CB 1.372 64.541 63.200 -0.051 0.000 1.115 147 S HN 0.366 nan 8.310 nan 0.000 0.461 148 Q N 0.977 120.549 119.800 -0.381 0.000 2.170 148 Q HA -0.010 4.472 4.340 0.236 0.000 0.203 148 Q C -0.667 174.916 176.000 -0.695 0.000 0.976 148 Q CA 1.463 56.910 55.803 -0.592 0.000 0.858 148 Q CB 0.049 28.722 28.738 -0.108 0.000 0.907 148 Q HN 0.651 nan 8.270 nan 0.000 0.433 149 Y N -1.577 118.608 120.300 -0.192 0.000 2.477 149 Y HA 0.418 5.110 4.550 0.236 0.000 0.347 149 Y C -0.099 175.819 175.900 0.031 0.000 0.981 149 Y CA -0.728 57.315 58.100 -0.096 0.000 1.033 149 Y CB 2.430 40.871 38.460 -0.031 0.000 1.245 149 Y HN -0.315 nan 8.280 nan 0.000 0.455 150 T N 1.547 116.196 114.554 0.159 0.000 2.887 150 T HA 0.795 5.287 4.350 0.236 0.000 0.292 150 T C -1.814 172.942 174.700 0.093 0.000 1.087 150 T CA -0.563 61.663 62.100 0.212 0.000 1.009 150 T CB 1.197 70.195 68.868 0.216 0.000 1.203 150 T HN 0.337 nan 8.240 nan 0.000 0.518 151 V N 3.258 123.185 119.914 0.023 0.000 2.540 151 V HA 0.752 5.013 4.120 0.236 0.000 0.302 151 V C -0.141 175.981 176.094 0.047 0.000 1.035 151 V CA -0.680 61.619 62.300 -0.002 0.000 0.873 151 V CB 1.323 33.099 31.823 -0.078 0.000 0.992 151 V HN 0.847 nan 8.190 nan 0.000 0.428 152 V N 0.349 120.279 119.914 0.026 0.000 2.962 152 V HA 0.673 4.934 4.120 0.236 0.000 0.313 152 V C -0.439 175.650 176.094 -0.008 0.000 1.099 152 V CA -0.845 61.467 62.300 0.021 0.000 0.971 152 V CB 2.171 34.012 31.823 0.031 0.000 1.028 152 V HN 0.739 nan 8.190 nan 0.000 0.430 153 D N 1.972 122.358 120.400 -0.023 0.000 2.399 153 D HA 0.060 4.842 4.640 0.236 0.000 0.241 153 D C 0.920 177.217 176.300 -0.006 0.000 1.133 153 D CA 0.529 54.518 54.000 -0.019 0.000 0.890 153 D CB 1.925 42.702 40.800 -0.039 0.000 1.201 153 D HN 0.952 nan 8.370 nan 0.000 0.432 154 E N 1.564 121.773 120.200 0.016 0.000 2.118 154 E HA -0.198 4.293 4.350 0.236 0.000 0.195 154 E C 1.964 178.562 176.600 -0.004 0.000 0.992 154 E CA 0.923 57.335 56.400 0.020 0.000 0.804 154 E CB -0.057 29.681 29.700 0.062 0.000 0.741 154 E HN 0.624 nan 8.360 nan 0.000 0.458 155 I N -1.838 118.719 120.570 -0.022 0.000 3.083 155 I HA -0.020 4.291 4.170 0.236 0.000 0.273 155 I C 1.060 177.147 176.117 -0.050 0.000 1.297 155 I CA 0.726 62.003 61.300 -0.039 0.000 1.452 155 I CB 0.258 38.225 38.000 -0.055 0.000 1.078 155 I HN -0.122 nan 8.210 nan 0.000 0.484 156 S N 0.576 116.249 115.700 -0.045 0.000 2.588 156 S HA 0.439 5.051 4.470 0.236 0.000 0.245 156 S C -0.121 174.455 174.600 -0.039 0.000 1.021 156 S CA -0.313 57.853 58.200 -0.057 0.000 1.006 156 S CB 0.585 63.755 63.200 -0.050 0.000 0.830 156 S HN 0.298 nan 8.310 nan 0.000 0.468 157 V N 1.115 121.013 119.914 -0.028 0.000 2.932 157 V HA 0.869 5.130 4.120 0.236 0.000 0.307 157 V C -1.660 174.428 176.094 -0.010 0.000 1.147 157 V CA -0.643 61.648 62.300 -0.016 0.000 0.951 157 V CB 1.972 33.792 31.823 -0.004 0.000 1.031 157 V HN 0.257 nan 8.190 nan 0.000 0.426 158 A N 5.173 127.991 122.820 -0.004 0.000 2.355 158 A HA 0.728 5.189 4.320 0.236 0.000 0.317 158 A C -0.591 176.999 177.584 0.010 0.000 1.094 158 A CA -0.760 51.281 52.037 0.006 0.000 0.764 158 A CB 1.390 20.398 19.000 0.015 0.000 1.230 158 A HN 0.886 nan 8.150 nan 0.000 0.448 159 K N 2.365 122.772 120.400 0.011 0.000 2.350 159 K HA 0.480 4.941 4.320 0.236 0.000 0.279 159 K C -0.317 176.291 176.600 0.015 0.000 1.027 159 K CA -0.044 56.250 56.287 0.011 0.000 0.969 159 K CB 0.189 32.695 32.500 0.010 0.000 0.954 159 K HN 0.703 nan 8.250 nan 0.000 0.474 160 I N -0.847 119.731 120.570 0.014 0.000 3.206 160 I HA 0.404 4.716 4.170 0.236 0.000 0.313 160 I C -0.620 175.506 176.117 0.016 0.000 1.103 160 I CA -1.285 60.026 61.300 0.018 0.000 0.985 160 I CB 1.513 39.526 38.000 0.022 0.000 1.240 160 I HN 0.521 nan 8.210 nan 0.000 0.464 161 D N 1.462 121.874 120.400 0.018 0.000 2.493 161 D HA 0.221 5.003 4.640 0.236 0.000 0.240 161 D C 1.169 177.477 176.300 0.012 0.000 1.142 161 D CA 0.780 54.789 54.000 0.014 0.000 0.872 161 D CB 1.530 42.338 40.800 0.013 0.000 1.173 161 D HN 0.716 nan 8.370 nan 0.000 0.467 162 A N 3.608 126.432 122.820 0.007 0.000 2.070 162 A HA -0.022 4.440 4.320 0.236 0.000 0.220 162 A C 1.877 179.465 177.584 0.006 0.000 1.159 162 A CA 1.520 53.561 52.037 0.006 0.000 0.656 162 A CB -0.354 18.648 19.000 0.003 0.000 0.800 162 A HN 0.627 nan 8.150 nan 0.000 0.453 163 A N 0.164 122.987 122.820 0.006 0.000 2.307 163 A HA 0.401 4.862 4.320 0.236 0.000 0.218 163 A C 1.189 178.784 177.584 0.017 0.000 1.228 163 A CA 0.540 52.581 52.037 0.006 0.000 0.857 163 A CB -0.614 18.384 19.000 -0.005 0.000 0.897 163 A HN 0.663 nan 8.150 nan 0.000 0.495 164 S N 1.295 117.012 115.700 0.028 0.000 2.576 164 S HA 0.429 5.040 4.470 0.236 0.000 0.276 164 S C -2.728 171.902 174.600 0.050 0.000 1.339 164 S CA -1.276 56.957 58.200 0.054 0.000 1.039 164 S CB 0.624 63.860 63.200 0.060 0.000 0.902 164 S HN 0.243 nan 8.310 nan 0.000 0.516 165 P HA 0.273 nan 4.420 nan 0.000 0.283 165 P C 0.394 177.710 177.300 0.026 0.000 1.412 165 P CA -0.525 62.611 63.100 0.059 0.000 0.912 165 P CB 0.619 32.380 31.700 0.101 0.000 1.132 166 L N 2.593 123.826 121.223 0.016 0.000 2.201 166 L HA -0.142 4.340 4.340 0.236 0.000 0.212 166 L C 2.377 179.247 176.870 0.001 0.000 1.105 166 L CA 1.205 56.048 54.840 0.005 0.000 0.775 166 L CB -0.725 41.342 42.059 0.012 0.000 0.913 166 L HN 0.355 nan 8.230 nan 0.000 0.440 167 E N 1.034 121.238 120.200 0.007 0.000 2.478 167 E HA -0.170 4.321 4.350 0.236 0.000 0.198 167 E C 1.343 177.930 176.600 -0.022 0.000 1.046 167 E CA 0.947 57.350 56.400 0.004 0.000 0.870 167 E CB 0.116 29.823 29.700 0.012 0.000 0.818 167 E HN 0.522 nan 8.360 nan 0.000 0.527 168 K N 0.409 120.775 120.400 -0.057 0.000 2.273 168 K HA 0.065 4.527 4.320 0.236 0.000 0.206 168 K C 2.164 178.614 176.600 -0.250 0.000 1.072 168 K CA 0.888 57.086 56.287 -0.148 0.000 0.953 168 K CB 0.248 32.652 32.500 -0.159 0.000 1.043 168 K HN 0.086 nan 8.250 nan 0.000 0.477 169 V N 0.764 120.528 119.914 -0.249 0.000 3.305 169 V HA -0.152 4.110 4.120 0.236 0.000 0.269 169 V C 2.343 178.380 176.094 -0.096 0.000 1.157 169 V CA 1.019 63.168 62.300 -0.252 0.000 1.157 169 V CB -1.655 30.065 31.823 -0.172 0.000 0.772 169 V HN 0.447 nan 8.190 nan 0.000 0.498 170 C N -0.096 119.174 119.300 -0.050 0.000 2.403 170 C HA -0.125 4.477 4.460 0.236 0.000 0.279 170 C C 2.409 177.414 174.990 0.026 0.000 1.269 170 C CA 0.809 59.830 59.018 0.005 0.000 1.774 170 C CB -1.940 25.813 27.740 0.022 0.000 1.993 170 C HN 0.580 nan 8.230 nan 0.000 0.496 171 L N 0.527 121.750 121.223 -0.000 0.000 2.275 171 L HA -0.029 4.453 4.340 0.236 0.000 0.215 171 L C 2.703 179.664 176.870 0.151 0.000 1.119 171 L CA 1.255 56.131 54.840 0.059 0.000 0.790 171 L CB -0.523 41.555 42.059 0.031 0.000 0.919 171 L HN 0.341 nan 8.230 nan 0.000 0.443 172 I N 0.030 120.665 120.570 0.108 0.000 2.614 172 I HA -0.163 4.149 4.170 0.236 0.000 0.258 172 I C 2.416 178.718 176.117 0.308 0.000 1.189 172 I CA 1.075 62.490 61.300 0.193 0.000 1.462 172 I CB -0.531 37.529 38.000 0.100 0.000 1.092 172 I HN 0.244 nan 8.210 nan 0.000 0.442 173 G N -0.939 108.013 108.800 0.252 0.000 2.598 173 G HA2 -0.157 3.945 3.960 0.236 0.000 0.215 173 G HA3 -0.157 3.945 3.960 0.236 0.000 0.215 173 G C 1.180 176.371 174.900 0.485 0.000 1.131 173 G CA 0.885 46.161 45.100 0.293 0.000 0.785 173 G HN 0.499 nan 8.290 nan 0.000 0.539 174 C N -2.545 117.052 119.300 0.496 0.000 3.251 174 C HA 0.465 5.066 4.460 0.236 0.000 0.224 174 C C 2.851 178.102 174.990 0.435 0.000 2.525 174 C CA 1.450 60.844 59.018 0.626 0.000 1.189 174 C CB -0.366 27.597 27.740 0.372 0.000 1.338 174 C HN 0.313 nan 8.230 nan 0.000 0.697 175 G N 0.216 109.167 108.800 0.251 0.000 2.402 175 G HA2 -0.110 3.991 3.960 0.236 0.000 0.216 175 G HA3 -0.110 3.991 3.960 0.236 0.000 0.216 175 G C 1.333 176.300 174.900 0.111 0.000 1.162 175 G CA 1.338 46.539 45.100 0.168 0.000 0.777 175 G HN 0.586 nan 8.290 nan 0.000 0.539 176 F N 2.393 122.363 119.950 0.032 0.000 2.075 176 F HA -0.085 4.587 4.527 0.241 0.000 0.297 176 F C 2.877 178.634 175.800 -0.073 0.000 1.113 176 F CA 1.982 59.945 58.000 -0.061 0.000 1.218 176 F CB -0.422 38.483 39.000 -0.159 0.000 0.984 176 F HN 0.150 nan 8.300 nan 0.000 0.472 177 S N -0.287 115.288 115.700 -0.209 0.000 2.368 177 S HA -0.190 4.422 4.470 0.236 0.000 0.225 177 S C 1.948 176.408 174.600 -0.234 0.000 1.030 177 S CA 1.689 59.687 58.200 -0.337 0.000 0.999 177 S CB -0.790 62.133 63.200 -0.461 0.000 0.844 177 S HN 0.504 nan 8.310 nan 0.000 0.459 178 T N 1.675 116.165 114.554 -0.106 0.000 2.652 178 T HA -0.082 4.409 4.350 0.236 0.000 0.267 178 T C 2.083 176.727 174.700 -0.093 0.000 1.039 178 T CA 1.526 63.626 62.100 0.000 0.000 1.153 178 T CB -0.929 68.050 68.868 0.185 0.000 0.863 178 T HN 0.558 nan 8.240 nan 0.000 0.428 179 G N -0.525 108.187 108.800 -0.147 0.000 2.404 179 G HA2 -0.201 3.901 3.960 0.236 0.000 0.215 179 G HA3 -0.201 3.901 3.960 0.236 0.000 0.215 179 G C 1.404 176.140 174.900 -0.273 0.000 1.174 179 G CA 0.590 45.580 45.100 -0.185 0.000 0.780 179 G HN 0.502 nan 8.290 nan 0.000 0.537 180 Y N 1.786 121.743 120.300 -0.571 0.000 2.097 180 Y HA -0.067 4.627 4.550 0.239 0.000 0.282 180 Y C 2.849 178.552 175.900 -0.329 0.000 1.152 180 Y CA 1.878 59.646 58.100 -0.553 0.000 1.136 180 Y CB -0.470 37.370 38.460 -1.034 0.000 0.975 180 Y HN 0.141 nan 8.280 nan 0.000 0.498 181 G N -1.532 107.181 108.800 -0.146 0.000 2.422 181 G HA2 -0.221 3.881 3.960 0.236 0.000 0.218 181 G HA3 -0.221 3.881 3.960 0.236 0.000 0.218 181 G C 1.828 176.503 174.900 -0.375 0.000 1.140 181 G CA 0.974 45.792 45.100 -0.471 0.000 0.775 181 G HN 0.431 nan 8.290 nan 0.000 0.545 182 S N 0.963 116.523 115.700 -0.232 0.000 2.387 182 S HA -0.085 4.526 4.470 0.236 0.000 0.230 182 S C 2.714 177.313 174.600 -0.003 0.000 1.035 182 S CA 1.353 59.509 58.200 -0.073 0.000 1.014 182 S CB -0.289 62.923 63.200 0.020 0.000 0.836 182 S HN 0.604 nan 8.310 nan 0.000 0.466 183 A N 0.574 123.253 122.820 -0.235 0.000 1.855 183 A HA 0.085 4.547 4.320 0.236 0.000 0.213 183 A C 2.275 179.707 177.584 -0.253 0.000 1.195 183 A CA 1.139 53.026 52.037 -0.250 0.000 0.610 183 A CB -0.642 18.063 19.000 -0.491 0.000 0.837 183 A HN 0.341 nan 8.150 nan 0.000 0.444 184 V N -0.323 119.370 119.914 -0.368 0.000 2.788 184 V HA -0.051 4.211 4.120 0.236 0.000 0.251 184 V C 2.320 178.274 176.094 -0.234 0.000 1.068 184 V CA 2.126 64.232 62.300 -0.323 0.000 1.090 184 V CB -0.160 31.419 31.823 -0.406 0.000 0.710 184 V HN 0.684 nan 8.190 nan 0.000 0.467 185 K N -0.768 119.469 120.400 -0.272 0.000 2.286 185 K HA 0.057 4.519 4.320 0.236 0.000 0.203 185 K C 1.889 178.388 176.600 -0.168 0.000 1.078 185 K CA 0.731 56.869 56.287 -0.249 0.000 0.957 185 K CB 0.578 32.813 32.500 -0.442 0.000 1.018 185 K HN 0.184 nan 8.250 nan 0.000 0.484 186 V N 1.310 121.133 119.914 -0.151 0.000 2.300 186 V HA -0.022 4.240 4.120 0.236 0.000 0.241 186 V C 2.370 178.457 176.094 -0.011 0.000 1.034 186 V CA 1.891 64.150 62.300 -0.068 0.000 1.021 186 V CB -0.225 31.570 31.823 -0.047 0.000 0.662 186 V HN 0.446 nan 8.190 nan 0.000 0.458 187 A N -0.869 121.966 122.820 0.024 0.000 1.929 187 A HA -0.103 4.358 4.320 0.236 0.000 0.216 187 A C 1.189 178.741 177.584 -0.054 0.000 1.176 187 A CA 1.094 53.154 52.037 0.039 0.000 0.628 187 A CB -0.339 18.703 19.000 0.070 0.000 0.816 187 A HN 0.626 nan 8.150 nan 0.000 0.444 188 K N -0.868 119.446 120.400 -0.143 0.000 3.372 188 K HA -0.103 4.358 4.320 0.236 0.000 0.272 188 K C -0.488 175.888 176.600 -0.374 0.000 1.037 188 K CA 0.290 56.473 56.287 -0.173 0.000 0.777 188 K CB -2.336 30.132 32.500 -0.054 0.000 1.347 188 K HN 0.235 nan 8.250 nan 0.000 0.460 189 V N 1.491 121.032 119.914 -0.623 0.000 2.788 189 V HA -0.027 4.235 4.120 0.236 0.000 0.307 189 V C 1.364 177.220 176.094 -0.396 0.000 1.069 189 V CA 0.865 62.570 62.300 -0.991 0.000 1.173 189 V CB 0.947 32.412 31.823 -0.596 0.000 0.925 189 V HN 0.565 nan 8.190 nan 0.000 0.492 190 T N 2.532 116.981 114.554 -0.174 0.000 2.943 190 T HA 0.479 4.971 4.350 0.236 0.000 0.284 190 T C -0.348 174.378 174.700 0.043 0.000 1.015 190 T CA -0.798 61.319 62.100 0.027 0.000 1.042 190 T CB 1.267 70.230 68.868 0.158 0.000 1.055 190 T HN 0.612 nan 8.240 nan 0.000 0.500 191 Q N 0.046 119.863 119.800 0.029 0.000 2.330 191 Q HA 0.386 4.868 4.340 0.236 0.000 0.279 191 Q C 1.441 177.471 176.000 0.049 0.000 1.024 191 Q CA 1.461 57.282 55.803 0.029 0.000 0.900 191 Q CB 0.007 28.757 28.738 0.020 0.000 1.221 191 Q HN 1.249 nan 8.270 nan 0.000 0.396 192 G N 1.897 110.726 108.800 0.048 0.000 2.179 192 G HA2 -0.316 3.786 3.960 0.236 0.000 0.260 192 G HA3 -0.316 3.786 3.960 0.236 0.000 0.260 192 G C 0.136 175.082 174.900 0.076 0.000 0.977 192 G CA 0.379 45.510 45.100 0.051 0.000 0.641 192 G HN 0.810 nan 8.290 nan 0.000 0.533 193 S N -0.693 115.080 115.700 0.121 0.000 2.645 193 S HA 0.691 5.303 4.470 0.236 0.000 0.266 193 S C 0.095 174.794 174.600 0.165 0.000 1.258 193 S CA 0.489 58.799 58.200 0.184 0.000 0.990 193 S CB 1.829 65.260 63.200 0.384 0.000 0.967 193 S HN 0.546 nan 8.310 nan 0.000 0.556 194 T N 1.237 115.895 114.554 0.172 0.000 2.758 194 T HA 0.532 5.024 4.350 0.236 0.000 0.285 194 T C -0.583 174.239 174.700 0.203 0.000 0.981 194 T CA -0.429 61.755 62.100 0.140 0.000 0.965 194 T CB 0.028 68.946 68.868 0.083 0.000 0.927 194 T HN 0.753 nan 8.240 nan 0.000 0.448 195 C N 2.889 122.314 119.300 0.208 0.000 2.493 195 C HA 0.938 5.540 4.460 0.236 0.000 0.326 195 C C 0.437 175.546 174.990 0.198 0.000 1.200 195 C CA -0.821 58.371 59.018 0.289 0.000 1.739 195 C CB 0.769 28.709 27.740 0.332 0.000 2.300 195 C HN 0.998 nan 8.230 nan 0.000 0.500 196 A N 1.954 124.923 122.820 0.248 0.000 2.343 196 A HA 0.791 5.253 4.320 0.236 0.000 0.316 196 A C -1.124 176.645 177.584 0.308 0.000 1.104 196 A CA -0.290 51.843 52.037 0.158 0.000 0.768 196 A CB 0.878 19.942 19.000 0.107 0.000 1.213 196 A HN 0.726 nan 8.150 nan 0.000 0.456 197 V N 2.807 122.811 119.914 0.150 0.000 2.407 197 V HA 0.393 4.654 4.120 0.236 0.000 0.291 197 V C -1.189 174.971 176.094 0.110 0.000 1.018 197 V CA -0.249 62.189 62.300 0.230 0.000 0.842 197 V CB 0.784 32.661 31.823 0.091 0.000 0.996 197 V HN 0.713 nan 8.190 nan 0.000 0.426 198 F N 3.132 123.174 119.950 0.153 0.000 2.371 198 F HA 0.718 5.391 4.527 0.245 0.000 0.363 198 F C 0.925 176.799 175.800 0.122 0.000 1.122 198 F CA -0.027 58.048 58.000 0.125 0.000 1.129 198 F CB 1.396 40.465 39.000 0.116 0.000 1.173 198 F HN 0.767 nan 8.300 nan 0.000 0.489 199 G N 4.123 113.061 108.800 0.231 0.000 3.338 199 G HA2 -0.121 3.980 3.960 0.236 0.000 0.686 199 G HA3 -0.121 3.980 3.960 0.236 0.000 0.686 199 G C -0.781 174.202 174.900 0.138 0.000 1.053 199 G CA -1.074 44.135 45.100 0.181 0.000 0.852 199 G HN 0.686 nan 8.290 nan 0.000 0.545 200 L N 2.617 123.916 121.223 0.128 0.000 3.154 200 L HA 0.437 4.918 4.340 0.236 0.000 0.266 200 L C 1.603 178.529 176.870 0.093 0.000 1.300 200 L CA 0.049 54.958 54.840 0.115 0.000 1.028 200 L CB 0.200 42.354 42.059 0.158 0.000 1.412 200 L HN 0.769 nan 8.230 nan 0.000 0.564 201 G N -0.463 108.387 108.800 0.083 0.000 2.508 201 G HA2 0.323 4.425 3.960 0.236 0.000 0.278 201 G HA3 0.323 4.425 3.960 0.236 0.000 0.278 201 G C 1.065 176.004 174.900 0.065 0.000 1.389 201 G CA 0.246 45.386 45.100 0.066 0.000 1.050 201 G HN 0.233 nan 8.290 nan 0.000 0.522 202 G N -1.307 107.527 108.800 0.058 0.000 2.440 202 G HA2 -0.167 3.934 3.960 0.236 0.000 0.218 202 G HA3 -0.167 3.934 3.960 0.236 0.000 0.218 202 G C 1.648 176.588 174.900 0.066 0.000 1.154 202 G CA 1.554 46.694 45.100 0.067 0.000 0.767 202 G HN 0.425 nan 8.290 nan 0.000 0.552 203 V N 1.410 121.359 119.914 0.058 0.000 2.307 203 V HA -0.018 4.244 4.120 0.236 0.000 0.245 203 V C 3.134 179.237 176.094 0.015 0.000 1.045 203 V CA 1.909 64.233 62.300 0.041 0.000 1.024 203 V CB -1.121 30.738 31.823 0.061 0.000 0.651 203 V HN 0.429 nan 8.190 nan 0.000 0.449 204 G N 0.004 108.828 108.800 0.039 0.000 2.418 204 G HA2 -0.193 3.909 3.960 0.236 0.000 0.217 204 G HA3 -0.193 3.909 3.960 0.236 0.000 0.217 204 G C 1.599 176.502 174.900 0.005 0.000 1.158 204 G CA 0.857 45.973 45.100 0.026 0.000 0.771 204 G HN 0.459 nan 8.290 nan 0.000 0.545 205 L N 0.881 122.126 121.223 0.038 0.000 2.079 205 L HA -0.113 4.368 4.340 0.236 0.000 0.210 205 L C 3.137 180.035 176.870 0.047 0.000 1.081 205 L CA 1.272 56.143 54.840 0.051 0.000 0.752 205 L CB -0.338 41.769 42.059 0.079 0.000 0.896 205 L HN 0.178 nan 8.230 nan 0.000 0.433 206 S N -0.697 115.020 115.700 0.028 0.000 2.387 206 S HA -0.109 4.502 4.470 0.236 0.000 0.226 206 S C 2.065 176.597 174.600 -0.114 0.000 1.026 206 S CA 0.905 59.096 58.200 -0.014 0.000 0.972 206 S CB -0.127 63.002 63.200 -0.119 0.000 0.814 206 S HN 0.155 nan 8.310 nan 0.000 0.477 207 V N 2.412 122.217 119.914 -0.182 0.000 2.287 207 V HA -0.210 4.051 4.120 0.236 0.000 0.248 207 V C 2.083 177.993 176.094 -0.307 0.000 1.053 207 V CA 1.668 63.751 62.300 -0.362 0.000 1.027 207 V CB -0.697 30.838 31.823 -0.481 0.000 0.646 207 V HN 0.457 nan 8.190 nan 0.000 0.447 208 I N -0.775 119.700 120.570 -0.158 0.000 2.163 208 I HA -0.343 3.969 4.170 0.236 0.000 0.243 208 I C 2.571 178.668 176.117 -0.033 0.000 1.085 208 I CA 1.949 63.197 61.300 -0.086 0.000 1.347 208 I CB -0.354 37.634 38.000 -0.019 0.000 1.044 208 I HN 0.285 nan 8.210 nan 0.000 0.408 209 M N 0.210 119.839 119.600 0.048 0.000 2.106 209 M HA -0.182 4.439 4.480 0.236 0.000 0.259 209 M C 2.365 178.741 176.300 0.127 0.000 1.068 209 M CA 2.171 57.574 55.300 0.172 0.000 1.100 209 M CB -0.942 31.867 32.600 0.347 0.000 1.351 209 M HN 0.409 nan 8.290 nan 0.000 0.404 210 G N -0.679 108.071 108.800 -0.084 0.000 2.402 210 G HA2 -0.178 3.924 3.960 0.236 0.000 0.216 210 G HA3 -0.178 3.924 3.960 0.236 0.000 0.216 210 G C 1.491 176.193 174.900 -0.330 0.000 1.162 210 G CA 0.873 45.668 45.100 -0.508 0.000 0.777 210 G HN 0.474 nan 8.290 nan 0.000 0.539 211 C N 0.215 119.366 119.300 -0.250 0.000 2.425 211 C HA 0.043 4.644 4.460 0.236 0.000 0.277 211 C C 2.734 177.676 174.990 -0.079 0.000 1.280 211 C CA 1.173 60.094 59.018 -0.163 0.000 1.744 211 C CB -0.594 27.075 27.740 -0.119 0.000 1.989 211 C HN 0.607 nan 8.230 nan 0.000 0.491 212 K N 1.496 121.873 120.400 -0.037 0.000 2.026 212 K HA -0.126 4.335 4.320 0.236 0.000 0.208 212 K C 2.110 178.723 176.600 0.021 0.000 1.048 212 K CA 1.686 57.980 56.287 0.012 0.000 0.929 212 K CB -0.348 32.180 32.500 0.048 0.000 0.713 212 K HN 0.366 nan 8.250 nan 0.000 0.439 213 A N 0.915 123.752 122.820 0.029 0.000 1.978 213 A HA -0.074 4.387 4.320 0.236 0.000 0.220 213 A C 2.221 179.801 177.584 -0.007 0.000 1.170 213 A CA 1.785 53.854 52.037 0.053 0.000 0.636 213 A CB -0.692 18.379 19.000 0.118 0.000 0.810 213 A HN 0.509 nan 8.150 nan 0.000 0.448 214 A N -1.925 120.851 122.820 -0.072 0.000 2.206 214 A HA 0.401 4.863 4.320 0.236 0.000 0.211 214 A C 1.773 179.333 177.584 -0.039 0.000 1.158 214 A CA 1.226 53.214 52.037 -0.082 0.000 0.761 214 A CB -0.873 18.034 19.000 -0.155 0.000 0.801 214 A HN 1.910 nan 8.150 nan 0.000 0.473 215 G N -1.783 107.008 108.800 -0.015 0.000 2.132 215 G HA2 0.113 4.215 3.960 0.236 0.000 0.234 215 G HA3 0.113 4.215 3.960 0.236 0.000 0.234 215 G C 0.429 175.338 174.900 0.015 0.000 0.989 215 G CA 0.238 45.342 45.100 0.006 0.000 0.676 215 G HN 1.613 nan 8.290 nan 0.000 0.522 216 A N -0.201 122.626 122.820 0.012 0.000 2.561 216 A HA 0.658 5.119 4.320 0.236 0.000 0.234 216 A C 1.720 179.329 177.584 0.042 0.000 1.055 216 A CA 1.200 53.262 52.037 0.042 0.000 0.756 216 A CB 0.337 19.366 19.000 0.049 0.000 0.986 216 A HN 1.845 nan 8.150 nan 0.000 0.505 217 A N 2.951 125.802 122.820 0.052 0.000 1.975 217 A HA 0.176 4.638 4.320 0.236 0.000 0.215 217 A C 1.194 178.800 177.584 0.037 0.000 1.170 217 A CA 0.859 52.920 52.037 0.040 0.000 0.656 217 A CB 0.066 19.090 19.000 0.040 0.000 0.821 217 A HN 0.781 nan 8.150 nan 0.000 0.449 218 R N -1.019 119.509 120.500 0.047 0.000 2.575 218 R HA 0.682 5.163 4.340 0.236 0.000 0.293 218 R C -1.780 174.548 176.300 0.047 0.000 0.983 218 R CA -0.304 55.818 56.100 0.037 0.000 0.887 218 R CB 1.868 32.187 30.300 0.032 0.000 1.184 218 R HN 0.216 nan 8.270 nan 0.000 0.445 219 I N 4.642 125.227 120.570 0.026 0.000 2.503 219 I HA 0.343 4.655 4.170 0.236 0.000 0.282 219 I C -0.575 175.535 176.117 -0.011 0.000 1.059 219 I CA -0.470 60.846 61.300 0.026 0.000 1.081 219 I CB 1.749 39.759 38.000 0.016 0.000 1.210 219 I HN 0.439 nan 8.210 nan 0.000 0.450 220 I N 5.453 126.011 120.570 -0.020 0.000 2.297 220 I HA 0.372 4.684 4.170 0.236 0.000 0.291 220 I C 0.952 176.998 176.117 -0.120 0.000 1.033 220 I CA -0.276 60.974 61.300 -0.084 0.000 1.253 220 I CB 1.220 39.164 38.000 -0.094 0.000 1.396 220 I HN 0.587 nan 8.210 nan 0.000 0.476 221 G N 5.722 114.428 108.800 -0.155 0.000 2.390 221 G HA2 0.524 4.626 3.960 0.236 0.000 0.270 221 G HA3 0.524 4.626 3.960 0.236 0.000 0.270 221 G C -0.589 174.178 174.900 -0.223 0.000 1.211 221 G CA -0.230 44.781 45.100 -0.150 0.000 0.842 221 G HN 0.372 nan 8.290 nan 0.000 0.519 222 V N 3.049 122.854 119.914 -0.182 0.000 2.483 222 V HA 0.546 4.808 4.120 0.236 0.000 0.297 222 V C -0.866 175.267 176.094 0.066 0.000 1.027 222 V CA -0.736 61.454 62.300 -0.183 0.000 0.855 222 V CB 1.741 33.183 31.823 -0.635 0.000 0.995 222 V HN 0.809 nan 8.190 nan 0.000 0.424 223 D N 2.596 123.157 120.400 0.269 0.000 2.803 223 D HA 0.343 5.124 4.640 0.236 0.000 0.218 223 D C 0.564 176.999 176.300 0.224 0.000 1.245 223 D CA -0.479 53.678 54.000 0.262 0.000 0.821 223 D CB 2.540 43.506 40.800 0.278 0.000 1.626 223 D HN 0.507 nan 8.370 nan 0.000 0.487 224 I N -0.163 120.483 120.570 0.127 0.000 3.291 224 I HA 0.179 4.491 4.170 0.236 0.000 0.279 224 I C 0.504 176.609 176.117 -0.021 0.000 1.294 224 I CA 0.172 61.518 61.300 0.076 0.000 1.428 224 I CB -0.070 37.977 38.000 0.080 0.000 1.070 224 I HN -0.037 nan 8.210 nan 0.000 0.478 225 N N 2.900 121.550 118.700 -0.084 0.000 2.546 225 N HA 0.120 5.002 4.740 0.236 0.000 0.238 225 N C 0.864 176.098 175.510 -0.461 0.000 0.984 225 N CA -0.470 52.475 53.050 -0.175 0.000 0.935 225 N CB 0.989 39.421 38.487 -0.092 0.000 1.122 225 N HN 0.386 nan 8.380 nan 0.000 0.510 226 K N 1.460 121.495 120.400 -0.608 0.000 2.362 226 K HA -0.057 4.404 4.320 0.236 0.000 0.200 226 K C -0.074 176.102 176.600 -0.707 0.000 1.046 226 K CA 0.812 56.403 56.287 -1.159 0.000 0.952 226 K CB 0.267 32.422 32.500 -0.576 0.000 0.753 226 K HN 0.234 nan 8.250 nan 0.000 0.466 227 D N 1.626 121.818 120.400 -0.348 0.000 2.309 227 D HA -0.085 4.696 4.640 0.236 0.000 0.212 227 D C 1.280 177.511 176.300 -0.116 0.000 0.968 227 D CA 0.814 54.712 54.000 -0.171 0.000 0.882 227 D CB 0.121 40.865 40.800 -0.093 0.000 0.918 227 D HN 0.190 nan 8.370 nan 0.000 0.503 228 K N -0.026 120.276 120.400 -0.163 0.000 2.418 228 K HA 0.020 4.482 4.320 0.236 0.000 0.195 228 K C 1.544 178.255 176.600 0.186 0.000 1.035 228 K CA 0.042 56.336 56.287 0.011 0.000 1.003 228 K CB -0.128 32.396 32.500 0.039 0.000 0.793 228 K HN 0.178 nan 8.250 nan 0.000 0.494 229 F N 1.295 121.259 119.950 0.024 0.000 2.186 229 F HA -0.022 4.647 4.527 0.235 0.000 0.299 229 F C 2.408 178.220 175.800 0.020 0.000 1.090 229 F CA 0.295 58.307 58.000 0.021 0.000 1.307 229 F CB -1.320 37.691 39.000 0.019 0.000 1.019 229 F HN -0.031 nan 8.300 nan 0.000 0.489 230 A N 0.030 122.974 122.820 0.207 0.000 1.877 230 A HA -0.244 4.218 4.320 0.236 0.000 0.216 230 A C 2.244 179.886 177.584 0.096 0.000 1.186 230 A CA 2.089 54.199 52.037 0.123 0.000 0.620 230 A CB -0.656 18.392 19.000 0.081 0.000 0.822 230 A HN 0.220 nan 8.150 nan 0.000 0.443 231 K N 0.173 120.630 120.400 0.094 0.000 2.097 231 K HA 0.100 4.561 4.320 0.236 0.000 0.205 231 K C 1.955 178.605 176.600 0.084 0.000 1.050 231 K CA 1.490 57.824 56.287 0.078 0.000 0.938 231 K CB -0.600 31.942 32.500 0.071 0.000 0.718 231 K HN 0.308 nan 8.250 nan 0.000 0.442 232 A N 1.093 123.977 122.820 0.105 0.000 1.908 232 A HA -0.219 4.243 4.320 0.236 0.000 0.218 232 A C 1.971 179.589 177.584 0.055 0.000 1.181 232 A CA 2.012 54.100 52.037 0.085 0.000 0.627 232 A CB -0.492 18.571 19.000 0.104 0.000 0.818 232 A HN 0.386 nan 8.150 nan 0.000 0.445 233 K N -0.672 119.761 120.400 0.055 0.000 2.097 233 K HA -0.175 4.286 4.320 0.236 0.000 0.206 233 K C 2.136 178.760 176.600 0.040 0.000 1.049 233 K CA 1.375 57.682 56.287 0.034 0.000 0.933 233 K CB -0.160 32.360 32.500 0.032 0.000 0.717 233 K HN 0.727 nan 8.250 nan 0.000 0.442 234 E N 1.128 121.358 120.200 0.050 0.000 2.118 234 E HA -0.178 4.313 4.350 0.236 0.000 0.195 234 E C 1.632 178.264 176.600 0.053 0.000 0.992 234 E CA 1.633 58.062 56.400 0.048 0.000 0.804 234 E CB 0.148 29.877 29.700 0.049 0.000 0.741 234 E HN 0.233 nan 8.360 nan 0.000 0.458 235 V N -3.702 116.249 119.914 0.061 0.000 3.649 235 V HA 0.451 4.713 4.120 0.236 0.000 0.275 235 V C 1.117 177.249 176.094 0.064 0.000 1.281 235 V CA 0.701 63.045 62.300 0.073 0.000 1.143 235 V CB 0.530 32.407 31.823 0.090 0.000 0.892 235 V HN 0.344 nan 8.190 nan 0.000 0.441 236 G N -0.610 108.217 108.800 0.045 0.000 2.902 236 G HA2 0.137 4.238 3.960 0.236 0.000 0.215 236 G HA3 0.137 4.238 3.960 0.236 0.000 0.215 236 G C 0.419 175.330 174.900 0.018 0.000 0.976 236 G CA -0.000 45.120 45.100 0.035 0.000 0.794 236 G HN 1.298 nan 8.290 nan 0.000 0.557 237 A N 1.128 123.954 122.820 0.010 0.000 2.511 237 A HA 0.548 5.010 4.320 0.236 0.000 0.242 237 A C 1.639 179.214 177.584 -0.016 0.000 1.069 237 A CA 1.609 53.639 52.037 -0.013 0.000 0.763 237 A CB 0.275 19.255 19.000 -0.033 0.000 1.001 237 A HN 1.249 nan 8.150 nan 0.000 0.498 238 T N -0.347 114.194 114.554 -0.022 0.000 3.057 238 T HA 0.270 4.762 4.350 0.236 0.000 0.254 238 T C 0.373 175.049 174.700 -0.040 0.000 1.094 238 T CA 0.891 62.979 62.100 -0.020 0.000 1.088 238 T CB -0.115 68.749 68.868 -0.007 0.000 0.934 238 T HN 0.745 nan 8.240 nan 0.000 0.497 239 E N -1.042 119.113 120.200 -0.075 0.000 2.390 239 E HA 0.564 5.056 4.350 0.236 0.000 0.280 239 E C -1.797 174.676 176.600 -0.212 0.000 0.992 239 E CA -1.017 55.314 56.400 -0.114 0.000 0.790 239 E CB 2.154 31.802 29.700 -0.087 0.000 1.248 239 E HN 0.134 nan 8.360 nan 0.000 0.447 240 C N 1.350 120.443 119.300 -0.345 0.000 2.698 240 C HA 0.745 5.347 4.460 0.236 0.000 0.309 240 C C -0.758 173.856 174.990 -0.625 0.000 1.186 240 C CA -0.688 57.919 59.018 -0.685 0.000 1.474 240 C CB 1.201 28.118 27.740 -1.372 0.000 2.020 240 C HN 0.536 nan 8.230 nan 0.000 0.474 241 V N 1.030 120.660 119.914 -0.473 0.000 2.789 241 V HA 0.701 4.963 4.120 0.236 0.000 0.311 241 V C -0.918 175.281 176.094 0.175 0.000 1.073 241 V CA -0.428 61.829 62.300 -0.070 0.000 0.921 241 V CB 1.959 33.772 31.823 -0.016 0.000 1.009 241 V HN 0.818 nan 8.190 nan 0.000 0.426 242 N N 4.246 123.193 118.700 0.413 0.000 2.469 242 N HA 0.529 5.411 4.740 0.236 0.000 0.253 242 N C -1.987 173.740 175.510 0.362 0.000 0.970 242 N CA -2.338 50.958 53.050 0.409 0.000 0.940 242 N CB 2.106 40.808 38.487 0.358 0.000 1.128 242 N HN 0.380 nan 8.380 nan 0.000 0.503 243 P HA -0.146 nan 4.420 nan 0.000 0.218 243 P C 0.685 178.145 177.300 0.267 0.000 1.146 243 P CA 1.394 64.648 63.100 0.257 0.000 0.813 243 P CB 0.342 32.144 31.700 0.170 0.000 0.778 244 Q N -1.070 118.844 119.800 0.189 0.000 2.364 244 Q HA -0.126 4.356 4.340 0.236 0.000 0.207 244 Q C 0.998 177.050 176.000 0.086 0.000 0.970 244 Q CA 0.827 56.702 55.803 0.121 0.000 0.888 244 Q CB -0.370 28.416 28.738 0.080 0.000 0.951 244 Q HN 0.338 nan 8.270 nan 0.000 0.469 245 D N -0.834 119.613 120.400 0.078 0.000 2.355 245 D HA -0.019 4.763 4.640 0.236 0.000 0.218 245 D C -0.474 175.657 176.300 -0.282 0.000 1.004 245 D CA 0.682 54.602 54.000 -0.134 0.000 0.880 245 D CB 0.236 40.898 40.800 -0.229 0.000 0.911 245 D HN 0.161 nan 8.370 nan 0.000 0.528 246 Y N 0.068 120.389 120.300 0.036 0.000 2.409 246 Y HA 0.294 4.988 4.550 0.239 0.000 0.339 246 Y C 1.448 177.364 175.900 0.025 0.000 1.033 246 Y CA -0.803 57.313 58.100 0.028 0.000 1.094 246 Y CB 1.649 40.126 38.460 0.028 0.000 1.210 246 Y HN -0.395 nan 8.280 nan 0.000 0.456 247 K N 1.166 121.661 120.400 0.160 0.000 2.418 247 K HA 0.071 4.533 4.320 0.236 0.000 0.195 247 K C -0.073 176.589 176.600 0.103 0.000 1.035 247 K CA 0.621 56.970 56.287 0.103 0.000 1.003 247 K CB 0.273 32.811 32.500 0.063 0.000 0.793 247 K HN 0.505 nan 8.250 nan 0.000 0.494 248 K N 1.106 121.585 120.400 0.131 0.000 2.166 248 K HA 0.284 4.745 4.320 0.236 0.000 0.245 248 K C -2.674 173.962 176.600 0.059 0.000 0.967 248 K CA -2.386 53.946 56.287 0.075 0.000 0.863 248 K CB 1.159 33.691 32.500 0.053 0.000 1.107 248 K HN -0.252 nan 8.250 nan 0.000 0.436 249 P HA -0.001 nan 4.420 nan 0.000 0.269 249 P C 0.360 177.650 177.300 -0.016 0.000 1.209 249 P CA -0.092 63.020 63.100 0.020 0.000 0.776 249 P CB 0.445 32.151 31.700 0.010 0.000 0.876 250 I N 2.150 122.718 120.570 -0.004 0.000 2.614 250 I HA -0.236 4.076 4.170 0.236 0.000 0.258 250 I C 2.213 178.312 176.117 -0.029 0.000 1.189 250 I CA 1.326 62.587 61.300 -0.066 0.000 1.462 250 I CB -0.617 37.378 38.000 -0.007 0.000 1.092 250 I HN 0.397 nan 8.210 nan 0.000 0.442 251 Q N -0.200 119.612 119.800 0.018 0.000 2.124 251 Q HA -0.282 4.200 4.340 0.236 0.000 0.202 251 Q C 2.041 178.018 176.000 -0.039 0.000 0.977 251 Q CA 1.923 57.730 55.803 0.007 0.000 0.850 251 Q CB -0.782 27.943 28.738 -0.022 0.000 0.901 251 Q HN 0.671 nan 8.270 nan 0.000 0.429 252 E N 0.916 121.087 120.200 -0.049 0.000 2.047 252 E HA -0.146 4.346 4.350 0.236 0.000 0.191 252 E C 2.095 178.648 176.600 -0.078 0.000 0.987 252 E CA 1.214 57.581 56.400 -0.055 0.000 0.799 252 E CB 0.140 29.817 29.700 -0.038 0.000 0.752 252 E HN 0.262 nan 8.360 nan 0.000 0.449 253 V N 1.425 121.261 119.914 -0.131 0.000 2.287 253 V HA -0.297 3.965 4.120 0.236 0.000 0.248 253 V C 2.483 178.480 176.094 -0.161 0.000 1.053 253 V CA 1.722 63.896 62.300 -0.210 0.000 1.027 253 V CB -0.485 31.034 31.823 -0.507 0.000 0.646 253 V HN 0.348 nan 8.190 nan 0.000 0.447 254 L N -0.561 120.579 121.223 -0.139 0.000 2.093 254 L HA -0.145 4.337 4.340 0.236 0.000 0.208 254 L C 2.607 179.439 176.870 -0.063 0.000 1.085 254 L CA 1.746 56.530 54.840 -0.094 0.000 0.755 254 L CB -0.872 41.157 42.059 -0.050 0.000 0.904 254 L HN 0.351 nan 8.230 nan 0.000 0.435 255 T N -1.057 113.461 114.554 -0.061 0.000 2.746 255 T HA -0.200 4.292 4.350 0.236 0.000 0.267 255 T C 1.844 176.514 174.700 -0.050 0.000 1.039 255 T CA 1.260 63.324 62.100 -0.059 0.000 1.142 255 T CB -0.119 68.710 68.868 -0.065 0.000 0.866 255 T HN 0.306 nan 8.240 nan 0.000 0.444 256 E N 1.261 121.432 120.200 -0.049 0.000 2.051 256 E HA -0.099 4.392 4.350 0.236 0.000 0.192 256 E C 2.170 178.753 176.600 -0.029 0.000 0.991 256 E CA 1.186 57.566 56.400 -0.034 0.000 0.799 256 E CB -0.290 29.393 29.700 -0.028 0.000 0.748 256 E HN 0.501 nan 8.360 nan 0.000 0.449 257 M N 0.585 120.162 119.600 -0.039 0.000 2.213 257 M HA -0.131 4.490 4.480 0.236 0.000 0.263 257 M C 2.037 178.325 176.300 -0.020 0.000 1.062 257 M CA 1.814 57.096 55.300 -0.030 0.000 1.105 257 M CB -0.121 32.451 32.600 -0.046 0.000 1.385 257 M HN 0.062 nan 8.290 nan 0.000 0.417 258 S N -1.010 114.676 115.700 -0.023 0.000 2.614 258 S HA 0.178 4.790 4.470 0.236 0.000 0.230 258 S C 0.114 174.709 174.600 -0.009 0.000 0.952 258 S CA -0.380 57.813 58.200 -0.012 0.000 0.949 258 S CB -0.778 62.413 63.200 -0.014 0.000 0.786 258 S HN 0.581 nan 8.310 nan 0.000 0.478 259 N N 1.077 119.770 118.700 -0.013 0.000 2.727 259 N HA -0.141 4.741 4.740 0.236 0.000 0.249 259 N C 0.608 176.107 175.510 -0.017 0.000 1.048 259 N CA 0.595 53.639 53.050 -0.010 0.000 0.714 259 N CB -1.464 37.024 38.487 0.002 0.000 0.959 259 N HN 0.884 nan 8.380 nan 0.000 0.544 260 G N -2.226 106.552 108.800 -0.037 0.000 2.198 260 G HA2 0.405 4.506 3.960 0.236 0.000 0.156 260 G HA3 0.405 4.506 3.960 0.236 0.000 0.156 260 G C 0.338 175.178 174.900 -0.100 0.000 1.012 260 G CA 0.024 45.088 45.100 -0.061 0.000 0.692 260 G HN 1.379 nan 8.290 nan 0.000 0.492 261 G N -1.835 106.913 108.800 -0.087 0.000 2.465 261 G HA2 0.497 4.598 3.960 0.236 0.000 0.681 261 G HA3 0.497 4.598 3.960 0.236 0.000 0.681 261 G C -0.011 174.834 174.900 -0.092 0.000 1.340 261 G CA 0.148 45.179 45.100 -0.114 0.000 0.884 261 G HN 1.898 nan 8.290 nan 0.000 0.650 262 V N -0.862 119.007 119.914 -0.076 0.000 3.083 262 V HA 0.615 4.876 4.120 0.236 0.000 0.306 262 V C 1.098 177.135 176.094 -0.094 0.000 1.077 262 V CA 0.629 62.907 62.300 -0.037 0.000 1.073 262 V CB 1.600 33.433 31.823 0.016 0.000 1.081 262 V HN 0.718 nan 8.190 nan 0.000 0.474 263 D N 0.934 121.289 120.400 -0.075 0.000 2.123 263 D HA 0.075 4.857 4.640 0.236 0.000 0.200 263 D C -0.078 175.769 176.300 -0.755 0.000 0.976 263 D CA 1.939 55.748 54.000 -0.319 0.000 0.831 263 D CB 0.087 40.736 40.800 -0.251 0.000 0.974 263 D HN 0.570 nan 8.370 nan 0.000 0.469 264 F N -0.114 119.839 119.950 0.005 0.000 2.561 264 F HA 0.250 4.912 4.527 0.226 0.000 0.313 264 F C 0.018 175.733 175.800 -0.142 0.000 1.126 264 F CA -1.019 56.913 58.000 -0.114 0.000 0.918 264 F CB 2.072 41.047 39.000 -0.042 0.000 1.199 264 F HN -0.318 nan 8.300 nan 0.000 0.444 265 S N 1.552 117.142 115.700 -0.183 0.000 2.568 265 S HA 0.891 5.503 4.470 0.236 0.000 0.293 265 S C -1.407 172.946 174.600 -0.410 0.000 1.089 265 S CA -0.715 57.442 58.200 -0.071 0.000 0.945 265 S CB 1.904 65.146 63.200 0.070 0.000 1.077 265 S HN 0.338 nan 8.310 nan 0.000 0.485 266 F N 0.447 120.539 119.950 0.236 0.000 2.557 266 F HA 0.478 5.161 4.527 0.260 0.000 0.316 266 F C 0.098 176.024 175.800 0.211 0.000 1.141 266 F CA -0.611 57.499 58.000 0.182 0.000 0.922 266 F CB 1.970 41.055 39.000 0.142 0.000 1.194 266 F HN 0.607 nan 8.300 nan 0.000 0.443 267 E N 3.023 123.375 120.200 0.254 0.000 2.115 267 E HA 0.426 4.917 4.350 0.236 0.000 0.282 267 E C -0.850 175.873 176.600 0.205 0.000 0.987 267 E CA -0.138 56.364 56.400 0.170 0.000 0.797 267 E CB 1.576 31.302 29.700 0.043 0.000 1.086 267 E HN 0.521 nan 8.360 nan 0.000 0.397 268 V N 6.509 126.560 119.914 0.229 0.000 2.771 268 V HA 0.229 4.491 4.120 0.236 0.000 0.355 268 V C 0.736 176.930 176.094 0.167 0.000 1.289 268 V CA -0.084 62.326 62.300 0.182 0.000 1.231 268 V CB -0.405 31.517 31.823 0.166 0.000 1.396 268 V HN 0.606 nan 8.190 nan 0.000 0.628 269 I N 0.422 121.090 120.570 0.162 0.000 3.623 269 I HA 0.603 4.915 4.170 0.236 0.000 0.253 269 I C 1.565 177.775 176.117 0.156 0.000 1.144 269 I CA 0.710 62.105 61.300 0.157 0.000 1.461 269 I CB 0.559 38.655 38.000 0.161 0.000 1.575 269 I HN 0.423 nan 8.210 nan 0.000 0.445 270 G N 2.401 111.272 108.800 0.118 0.000 2.245 270 G HA2 -0.109 3.993 3.960 0.236 0.000 0.130 270 G HA3 -0.109 3.993 3.960 0.236 0.000 0.130 270 G C -0.271 174.654 174.900 0.041 0.000 1.040 270 G CA -0.681 44.468 45.100 0.081 0.000 0.713 270 G HN 0.223 nan 8.290 nan 0.000 0.488 271 R N -0.512 120.015 120.500 0.044 0.000 2.621 271 R HA 0.608 5.090 4.340 0.236 0.000 0.292 271 R C 1.515 177.828 176.300 0.022 0.000 0.969 271 R CA -1.000 55.119 56.100 0.031 0.000 0.887 271 R CB 1.421 31.750 30.300 0.048 0.000 1.180 271 R HN 0.082 nan 8.270 nan 0.000 0.450 272 L N 1.435 122.667 121.223 0.015 0.000 2.042 272 L HA -0.263 4.218 4.340 0.236 0.000 0.210 272 L C 1.819 178.706 176.870 0.028 0.000 1.076 272 L CA 1.645 56.498 54.840 0.022 0.000 0.749 272 L CB -0.482 41.586 42.059 0.016 0.000 0.893 272 L HN 0.748 nan 8.230 nan 0.000 0.432 273 D N -0.594 119.818 120.400 0.020 0.000 2.117 273 D HA -0.198 4.584 4.640 0.236 0.000 0.197 273 D C 1.934 178.223 176.300 -0.017 0.000 0.987 273 D CA 1.984 55.990 54.000 0.010 0.000 0.829 273 D CB -0.963 39.849 40.800 0.019 0.000 0.961 273 D HN 0.381 nan 8.370 nan 0.000 0.460 274 T N -1.958 112.584 114.554 -0.020 0.000 2.951 274 T HA -0.009 4.483 4.350 0.236 0.000 0.268 274 T C 2.163 176.747 174.700 -0.194 0.000 1.073 274 T CA 0.792 62.826 62.100 -0.110 0.000 1.134 274 T CB -0.441 68.416 68.868 -0.019 0.000 0.884 274 T HN 0.098 nan 8.240 nan 0.000 0.479 275 M N 0.902 120.475 119.600 -0.045 0.000 2.086 275 M HA -0.039 4.582 4.480 0.236 0.000 0.261 275 M C 2.452 178.787 176.300 0.058 0.000 1.067 275 M CA 1.309 56.645 55.300 0.060 0.000 1.116 275 M CB -0.567 32.130 32.600 0.162 0.000 1.348 275 M HN 0.140 nan 8.290 nan 0.000 0.407 276 V N -0.333 119.592 119.914 0.017 0.000 2.358 276 V HA -0.215 4.046 4.120 0.236 0.000 0.246 276 V C 2.308 178.283 176.094 -0.199 0.000 1.047 276 V CA 2.113 64.357 62.300 -0.095 0.000 1.035 276 V CB -1.035 30.765 31.823 -0.039 0.000 0.658 276 V HN 0.490 nan 8.190 nan 0.000 0.452 277 T N 0.536 114.979 114.554 -0.184 0.000 2.708 277 T HA -0.165 4.326 4.350 0.236 0.000 0.266 277 T C 2.082 176.591 174.700 -0.318 0.000 1.037 277 T CA 1.715 63.696 62.100 -0.198 0.000 1.146 277 T CB -0.417 68.371 68.868 -0.134 0.000 0.865 277 T HN 0.567 nan 8.240 nan 0.000 0.435 278 A N 1.134 123.612 122.820 -0.570 0.000 1.933 278 A HA -0.018 4.443 4.320 0.236 0.000 0.218 278 A C 2.234 179.631 177.584 -0.312 0.000 1.175 278 A CA 1.320 52.998 52.037 -0.598 0.000 0.628 278 A CB -0.780 17.789 19.000 -0.718 0.000 0.814 278 A HN 0.420 nan 8.150 nan 0.000 0.444 279 L N -0.258 120.736 121.223 -0.382 0.000 2.017 279 L HA -0.107 4.375 4.340 0.236 0.000 0.208 279 L C 2.572 179.207 176.870 -0.392 0.000 1.073 279 L CA 2.651 57.164 54.840 -0.545 0.000 0.745 279 L CB -0.829 40.590 42.059 -1.067 0.000 0.894 279 L HN 0.320 nan 8.230 nan 0.000 0.432 280 S N -1.262 114.245 115.700 -0.323 0.000 2.400 280 S HA -0.230 4.381 4.470 0.236 0.000 0.232 280 S C 2.310 176.808 174.600 -0.170 0.000 1.025 280 S CA 1.357 59.418 58.200 -0.232 0.000 0.993 280 S CB -0.858 62.235 63.200 -0.178 0.000 0.808 280 S HN 0.799 nan 8.310 nan 0.000 0.478 281 C N 1.392 120.619 119.300 -0.121 0.000 2.500 281 C HA 0.365 4.966 4.460 0.236 0.000 0.273 281 C C 1.375 176.312 174.990 -0.088 0.000 1.428 281 C CA -1.370 57.613 59.018 -0.057 0.000 1.766 281 C CB -2.357 25.424 27.740 0.069 0.000 1.817 281 C HN 0.559 nan 8.230 nan 0.000 0.543 282 C N 2.372 121.586 119.300 -0.143 0.000 2.605 282 C HA 0.295 4.897 4.460 0.236 0.000 0.404 282 C C 0.677 175.521 174.990 -0.244 0.000 1.284 282 C CA -0.148 58.758 59.018 -0.187 0.000 2.199 282 C CB -0.095 27.514 27.740 -0.219 0.000 2.647 282 C HN 0.627 nan 8.230 nan 0.000 0.604 283 Q N 2.013 121.621 119.800 -0.319 0.000 2.315 283 Q HA -0.030 4.451 4.340 0.236 0.000 0.289 283 Q C 1.300 177.032 176.000 -0.446 0.000 1.044 283 Q CA 0.623 56.155 55.803 -0.451 0.000 0.920 283 Q CB 0.552 28.819 28.738 -0.786 0.000 1.214 283 Q HN 0.952 nan 8.270 nan 0.000 0.392 284 E N 2.975 122.966 120.200 -0.349 0.000 2.204 284 E HA -0.139 4.352 4.350 0.236 0.000 0.194 284 E C 0.981 177.435 176.600 -0.242 0.000 0.989 284 E CA 1.175 57.420 56.400 -0.258 0.000 0.824 284 E CB 0.017 29.604 29.700 -0.189 0.000 0.756 284 E HN 0.568 nan 8.360 nan 0.000 0.477 285 A N 0.494 123.129 122.820 -0.307 0.000 2.044 285 A HA 0.057 4.519 4.320 0.236 0.000 0.213 285 A C 1.159 178.688 177.584 -0.092 0.000 1.169 285 A CA 0.653 52.587 52.037 -0.172 0.000 0.724 285 A CB -0.209 18.738 19.000 -0.087 0.000 0.840 285 A HN 0.550 nan 8.150 nan 0.000 0.463 286 Y N -3.291 116.945 120.300 -0.107 0.000 2.791 286 Y HA 0.521 5.210 4.550 0.232 0.000 0.263 286 Y C 0.671 176.458 175.900 -0.188 0.000 1.089 286 Y CA -1.146 56.880 58.100 -0.123 0.000 1.253 286 Y CB -0.793 37.602 38.460 -0.108 0.000 1.360 286 Y HN 0.089 nan 8.280 nan 0.000 0.569 287 G N 1.307 109.948 108.800 -0.264 0.000 2.594 287 G HA2 0.469 4.571 3.960 0.236 0.000 0.243 287 G HA3 0.469 4.571 3.960 0.236 0.000 0.243 287 G C -1.020 173.754 174.900 -0.212 0.000 1.229 287 G CA -0.157 44.780 45.100 -0.272 0.000 0.843 287 G HN 0.113 nan 8.290 nan 0.000 0.578 288 V N 0.141 119.900 119.914 -0.257 0.000 2.656 288 V HA 0.635 4.896 4.120 0.236 0.000 0.307 288 V C -0.072 175.940 176.094 -0.136 0.000 1.051 288 V CA -0.745 61.479 62.300 -0.125 0.000 0.893 288 V CB 1.894 33.713 31.823 -0.006 0.000 0.999 288 V HN 0.820 nan 8.190 nan 0.000 0.426 289 S N 3.159 118.813 115.700 -0.077 0.000 2.532 289 S HA 0.792 5.404 4.470 0.236 0.000 0.299 289 S C -1.108 173.527 174.600 0.059 0.000 1.105 289 S CA -0.433 57.719 58.200 -0.081 0.000 1.018 289 S CB 1.657 64.790 63.200 -0.111 0.000 1.021 289 S HN 0.490 nan 8.310 nan 0.000 0.483 290 V N 6.241 126.104 119.914 -0.085 0.000 2.409 290 V HA 0.487 4.749 4.120 0.236 0.000 0.291 290 V C -0.224 175.924 176.094 0.090 0.000 1.020 290 V CA -0.674 61.632 62.300 0.009 0.000 0.848 290 V CB 1.431 33.250 31.823 -0.007 0.000 0.990 290 V HN 0.829 nan 8.190 nan 0.000 0.430 291 I N 4.935 125.538 120.570 0.055 0.000 2.352 291 I HA 0.220 4.532 4.170 0.236 0.000 0.290 291 I C 0.743 176.883 176.117 0.038 0.000 1.036 291 I CA 0.093 61.414 61.300 0.034 0.000 1.336 291 I CB 1.428 39.375 38.000 -0.088 0.000 1.407 291 I HN 0.415 nan 8.210 nan 0.000 0.497 292 V N 5.085 125.052 119.914 0.088 0.000 3.151 292 V HA 0.170 4.431 4.120 0.236 0.000 0.241 292 V C 1.317 177.458 176.094 0.078 0.000 1.173 292 V CA 0.276 62.630 62.300 0.089 0.000 1.154 292 V CB 0.054 31.954 31.823 0.130 0.000 0.898 292 V HN 0.852 nan 8.190 nan 0.000 0.473 293 G N 0.712 109.566 108.800 0.090 0.000 2.614 293 G HA2 0.367 4.469 3.960 0.236 0.000 0.239 293 G HA3 0.367 4.469 3.960 0.236 0.000 0.239 293 G C -0.554 174.386 174.900 0.066 0.000 1.240 293 G CA 0.053 45.213 45.100 0.101 0.000 0.842 293 G HN 0.114 nan 8.290 nan 0.000 0.584 294 V N 4.487 124.461 119.914 0.100 0.000 2.394 294 V HA 0.415 4.676 4.120 0.236 0.000 0.282 294 V C -1.524 174.526 176.094 -0.072 0.000 1.031 294 V CA -1.011 61.306 62.300 0.029 0.000 0.881 294 V CB 1.608 33.489 31.823 0.097 0.000 0.982 294 V HN 0.738 nan 8.190 nan 0.000 0.451 295 P HA 0.554 nan 4.420 nan 0.000 0.307 295 P C -3.040 174.180 177.300 -0.132 0.000 1.307 295 P CA -2.547 60.492 63.100 -0.100 0.000 0.814 295 P CB 1.219 32.883 31.700 -0.060 0.000 1.311 296 P HA 0.125 nan 4.420 nan 0.000 0.276 296 P C -0.401 176.858 177.300 -0.069 0.000 1.230 296 P CA 0.243 63.282 63.100 -0.102 0.000 0.776 296 P CB -0.120 31.537 31.700 -0.072 0.000 0.888 297 D N 2.061 122.425 120.400 -0.061 0.000 2.531 297 D HA 0.006 4.787 4.640 0.236 0.000 0.239 297 D C 0.276 176.559 176.300 -0.029 0.000 1.144 297 D CA 1.082 55.060 54.000 -0.038 0.000 0.869 297 D CB -0.070 40.715 40.800 -0.025 0.000 1.160 297 D HN 0.306 nan 8.370 nan 0.000 0.484 298 S N 0.656 116.340 115.700 -0.026 0.000 3.261 298 S HA -0.201 4.410 4.470 0.236 0.000 0.287 298 S C -0.256 174.331 174.600 -0.021 0.000 1.281 298 S CA 0.519 58.707 58.200 -0.020 0.000 1.053 298 S CB -0.979 62.213 63.200 -0.014 0.000 1.251 298 S HN 0.668 nan 8.310 nan 0.000 0.659 299 Q N 1.577 121.362 119.800 -0.026 0.000 2.243 299 Q HA 0.510 4.991 4.340 0.236 0.000 0.252 299 Q C -0.063 175.923 176.000 -0.023 0.000 0.909 299 Q CA -0.301 55.490 55.803 -0.021 0.000 0.922 299 Q CB 0.608 29.333 28.738 -0.022 0.000 1.215 299 Q HN 0.295 nan 8.270 nan 0.000 0.427 300 N N 1.400 120.091 118.700 -0.015 0.000 2.487 300 N HA 0.407 5.289 4.740 0.236 0.000 0.292 300 N C -0.414 175.096 175.510 -0.001 0.000 1.108 300 N CA -0.570 52.473 53.050 -0.012 0.000 0.956 300 N CB 0.883 39.366 38.487 -0.007 0.000 1.176 300 N HN 0.370 nan 8.380 nan 0.000 0.484 301 L N -1.301 119.927 121.223 0.008 0.000 2.416 301 L HA 0.743 5.225 4.340 0.236 0.000 0.262 301 L C 0.122 177.018 176.870 0.044 0.000 1.093 301 L CA -0.307 54.554 54.840 0.035 0.000 0.801 301 L CB 0.794 42.895 42.059 0.069 0.000 1.191 301 L HN 0.195 nan 8.230 nan 0.000 0.459 302 S N 1.631 117.360 115.700 0.047 0.000 2.519 302 S HA 0.880 5.492 4.470 0.236 0.000 0.309 302 S C -0.560 174.067 174.600 0.045 0.000 1.100 302 S CA -0.595 57.629 58.200 0.039 0.000 1.059 302 S CB 1.325 64.538 63.200 0.020 0.000 1.008 302 S HN 0.763 nan 8.310 nan 0.000 0.478 303 M N 1.862 121.491 119.600 0.047 0.000 2.569 303 M HA 0.596 5.218 4.480 0.236 0.000 0.279 303 M C -1.227 175.073 176.300 0.001 0.000 1.253 303 M CA -0.755 54.557 55.300 0.019 0.000 0.867 303 M CB 1.094 33.716 32.600 0.038 0.000 1.727 303 M HN 0.300 nan 8.290 nan 0.000 0.467 304 N N 2.190 120.869 118.700 -0.034 0.000 2.414 304 N HA 0.430 5.312 4.740 0.236 0.000 0.256 304 N C -2.069 173.414 175.510 -0.045 0.000 1.029 304 N CA -1.766 51.263 53.050 -0.035 0.000 0.948 304 N CB 1.499 39.958 38.487 -0.047 0.000 1.102 304 N HN 0.583 nan 8.380 nan 0.000 0.496 305 P HA -0.064 nan 4.420 nan 0.000 0.234 305 P C 1.285 178.562 177.300 -0.039 0.000 1.167 305 P CA 0.796 63.886 63.100 -0.017 0.000 0.763 305 P CB 0.212 31.915 31.700 0.006 0.000 0.835 306 M N -0.973 118.599 119.600 -0.047 0.000 2.346 306 M HA -0.113 4.509 4.480 0.236 0.000 0.263 306 M C 2.062 178.312 176.300 -0.084 0.000 1.064 306 M CA 1.453 56.719 55.300 -0.057 0.000 1.083 306 M CB -0.886 31.683 32.600 -0.053 0.000 1.399 306 M HN -0.047 nan 8.290 nan 0.000 0.435 307 L N -0.033 121.122 121.223 -0.113 0.000 2.131 307 L HA -0.198 4.283 4.340 0.236 0.000 0.210 307 L C 2.240 179.014 176.870 -0.160 0.000 1.092 307 L CA 1.085 55.826 54.840 -0.165 0.000 0.759 307 L CB -0.479 41.434 42.059 -0.243 0.000 0.903 307 L HN 0.367 nan 8.230 nan 0.000 0.435 308 L N -1.436 119.717 121.223 -0.115 0.000 2.202 308 L HA -0.122 4.360 4.340 0.236 0.000 0.205 308 L C 2.371 179.210 176.870 -0.052 0.000 1.083 308 L CA 0.236 55.032 54.840 -0.074 0.000 0.790 308 L CB -0.269 41.781 42.059 -0.016 0.000 0.942 308 L HN 0.172 nan 8.230 nan 0.000 0.452 309 L N 0.211 121.407 121.223 -0.045 0.000 2.131 309 L HA -0.187 4.295 4.340 0.236 0.000 0.210 309 L C 2.724 179.570 176.870 -0.041 0.000 1.092 309 L CA 1.846 56.666 54.840 -0.033 0.000 0.759 309 L CB -0.382 41.660 42.059 -0.028 0.000 0.903 309 L HN 0.332 nan 8.230 nan 0.000 0.435 310 S N -1.502 114.162 115.700 -0.060 0.000 2.447 310 S HA 0.112 4.723 4.470 0.236 0.000 0.233 310 S C 1.575 176.137 174.600 -0.063 0.000 1.006 310 S CA 0.731 58.892 58.200 -0.065 0.000 0.957 310 S CB -0.175 62.972 63.200 -0.088 0.000 0.773 310 S HN 0.651 nan 8.310 nan 0.000 0.507 311 G N 0.370 109.132 108.800 -0.063 0.000 2.613 311 G HA2 -0.085 4.017 3.960 0.236 0.000 0.199 311 G HA3 -0.085 4.017 3.960 0.236 0.000 0.199 311 G C 0.068 174.930 174.900 -0.062 0.000 0.991 311 G CA -0.672 44.399 45.100 -0.048 0.000 0.756 311 G HN 0.433 nan 8.290 nan 0.000 0.515 312 R N 0.769 121.209 120.500 -0.100 0.000 2.734 312 R HA 0.490 4.972 4.340 0.236 0.000 0.266 312 R C -0.387 175.880 176.300 -0.056 0.000 1.044 312 R CA 0.711 56.740 56.100 -0.118 0.000 1.128 312 R CB 0.387 30.575 30.300 -0.187 0.000 1.010 312 R HN 0.129 nan 8.270 nan 0.000 0.461 313 T N 1.569 116.101 114.554 -0.037 0.000 2.807 313 T HA 0.254 4.746 4.350 0.236 0.000 0.279 313 T C -1.348 173.414 174.700 0.103 0.000 0.993 313 T CA -0.485 61.637 62.100 0.037 0.000 0.970 313 T CB 0.924 69.813 68.868 0.036 0.000 0.950 313 T HN 0.405 nan 8.240 nan 0.000 0.441 314 W N 3.997 125.260 121.300 -0.061 0.000 2.600 314 W HA 0.620 5.254 4.660 -0.043 0.000 0.325 314 W C -0.801 175.684 176.519 -0.057 0.000 1.034 314 W CA -1.498 55.806 57.345 -0.069 0.000 1.226 314 W CB 0.867 30.285 29.460 -0.069 0.000 1.379 314 W HN 0.577 nan 8.180 nan 0.000 0.466 315 K N 2.895 123.367 120.400 0.121 0.000 2.509 315 K HA 0.854 5.316 4.320 0.236 0.000 0.266 315 K C -0.270 176.263 176.600 -0.112 0.000 0.987 315 K CA -1.132 55.131 56.287 -0.041 0.000 0.868 315 K CB 2.364 34.865 32.500 0.003 0.000 1.421 315 K HN 0.505 nan 8.250 nan 0.000 0.444 316 G N -0.329 108.387 108.800 -0.140 0.000 2.733 316 G HA2 0.858 4.960 3.960 0.236 0.000 0.288 316 G HA3 0.858 4.960 3.960 0.236 0.000 0.288 316 G C -1.707 173.134 174.900 -0.097 0.000 1.373 316 G CA -0.741 44.285 45.100 -0.124 0.000 0.895 316 G HN 0.636 nan 8.290 nan 0.000 0.479 317 A N -0.548 122.224 122.820 -0.080 0.000 2.608 317 A HA 0.649 5.110 4.320 0.236 0.000 0.292 317 A C -1.519 176.034 177.584 -0.051 0.000 1.066 317 A CA -0.534 51.457 52.037 -0.077 0.000 0.676 317 A CB 1.270 20.243 19.000 -0.044 0.000 1.277 317 A HN 0.621 nan 8.150 nan 0.000 0.413 318 I N 1.325 121.866 120.570 -0.050 0.000 2.392 318 I HA 0.412 4.724 4.170 0.236 0.000 0.295 318 I C 0.523 176.811 176.117 0.284 0.000 0.985 318 I CA -0.072 61.283 61.300 0.091 0.000 1.221 318 I CB 0.717 38.710 38.000 -0.011 0.000 1.366 318 I HN 0.930 nan 8.210 nan 0.000 0.467 319 F N 5.785 125.867 119.950 0.219 0.000 3.091 319 F HA -0.247 4.420 4.527 0.234 0.000 0.288 319 F C 1.235 177.137 175.800 0.170 0.000 0.907 319 F CA 0.961 59.108 58.000 0.245 0.000 1.028 319 F CB -1.210 37.855 39.000 0.109 0.000 1.022 319 F HN 0.892 nan 8.300 nan 0.000 0.665 320 G N -0.103 108.713 108.800 0.025 0.000 2.168 320 G HA2 0.082 4.184 3.960 0.236 0.000 0.257 320 G HA3 0.082 4.184 3.960 0.236 0.000 0.257 320 G C 2.254 176.929 174.900 -0.375 0.000 0.997 320 G CA 1.157 46.137 45.100 -0.201 0.000 0.708 320 G HN 2.332 nan 8.290 nan 0.000 0.520 321 G N -2.002 106.706 108.800 -0.153 0.000 2.184 321 G HA2 -0.235 3.867 3.960 0.236 0.000 0.264 321 G HA3 -0.235 3.867 3.960 0.236 0.000 0.264 321 G C 0.378 175.213 174.900 -0.108 0.000 0.975 321 G CA 0.578 45.590 45.100 -0.147 0.000 0.642 321 G HN 1.204 nan 8.290 nan 0.000 0.536 322 F N 1.750 121.698 119.950 -0.003 0.000 2.456 322 F HA 0.406 5.080 4.527 0.245 0.000 0.358 322 F C 1.324 177.212 175.800 0.147 0.000 1.095 322 F CA -0.308 57.703 58.000 0.018 0.000 1.216 322 F CB 0.775 39.690 39.000 -0.142 0.000 1.125 322 F HN -0.075 nan 8.300 nan 0.000 0.549 323 K N 2.379 122.966 120.400 0.313 0.000 2.419 323 K HA 0.030 4.492 4.320 0.236 0.000 0.282 323 K C 1.172 177.913 176.600 0.235 0.000 1.056 323 K CA 0.211 56.631 56.287 0.221 0.000 1.035 323 K CB 0.534 33.127 32.500 0.155 0.000 0.921 323 K HN 0.799 nan 8.250 nan 0.000 0.472 324 S N 3.436 119.254 115.700 0.196 0.000 2.345 324 S HA -0.203 4.408 4.470 0.236 0.000 0.220 324 S C 1.907 176.576 174.600 0.116 0.000 1.031 324 S CA 0.880 59.203 58.200 0.206 0.000 0.996 324 S CB -0.064 63.092 63.200 -0.073 0.000 0.882 324 S HN 0.647 nan 8.310 nan 0.000 0.445 325 K N 1.017 121.448 120.400 0.052 0.000 2.155 325 K HA -0.068 4.393 4.320 0.236 0.000 0.203 325 K C 1.371 177.999 176.600 0.046 0.000 1.052 325 K CA 1.401 57.707 56.287 0.032 0.000 0.948 325 K CB -0.166 32.339 32.500 0.009 0.000 0.728 325 K HN 0.271 nan 8.250 nan 0.000 0.448 326 D N -0.189 120.248 120.400 0.062 0.000 2.117 326 D HA -0.074 4.707 4.640 0.236 0.000 0.198 326 D C 1.785 178.118 176.300 0.055 0.000 0.982 326 D CA 1.142 55.178 54.000 0.060 0.000 0.828 326 D CB 0.022 40.868 40.800 0.076 0.000 0.967 326 D HN 0.105 nan 8.370 nan 0.000 0.464 327 S N -0.216 115.521 115.700 0.063 0.000 2.406 327 S HA -0.019 4.593 4.470 0.236 0.000 0.224 327 S C 2.318 176.872 174.600 -0.075 0.000 1.030 327 S CA 0.054 58.238 58.200 -0.027 0.000 0.958 327 S CB 0.055 63.194 63.200 -0.101 0.000 0.811 327 S HN 0.036 nan 8.310 nan 0.000 0.489 328 V N 3.127 123.048 119.914 0.011 0.000 2.287 328 V HA -0.125 4.136 4.120 0.236 0.000 0.248 328 V C -0.845 175.264 176.094 0.025 0.000 1.053 328 V CA 1.889 64.210 62.300 0.035 0.000 1.027 328 V CB -1.594 30.293 31.823 0.106 0.000 0.646 328 V HN 0.334 nan 8.190 nan 0.000 0.447 329 P HA -0.112 nan 4.420 nan 0.000 0.218 329 P C 1.533 178.850 177.300 0.029 0.000 1.149 329 P CA 1.306 64.423 63.100 0.028 0.000 0.817 329 P CB -0.035 31.680 31.700 0.025 0.000 0.785 330 K N -0.608 119.805 120.400 0.021 0.000 2.097 330 K HA -0.031 4.431 4.320 0.236 0.000 0.205 330 K C 2.038 178.669 176.600 0.052 0.000 1.050 330 K CA 1.032 57.337 56.287 0.031 0.000 0.938 330 K CB -0.672 31.847 32.500 0.031 0.000 0.718 330 K HN 0.149 nan 8.250 nan 0.000 0.442 331 L N 0.636 121.878 121.223 0.032 0.000 2.046 331 L HA -0.187 4.295 4.340 0.236 0.000 0.208 331 L C 2.329 179.322 176.870 0.206 0.000 1.077 331 L CA 0.868 55.787 54.840 0.132 0.000 0.747 331 L CB -0.456 41.603 42.059 0.001 0.000 0.896 331 L HN -0.024 nan 8.230 nan 0.000 0.432 332 V N 0.023 120.006 119.914 0.114 0.000 2.343 332 V HA -0.298 3.963 4.120 0.236 0.000 0.247 332 V C 2.744 178.884 176.094 0.078 0.000 1.051 332 V CA 1.809 64.172 62.300 0.106 0.000 1.036 332 V CB -0.865 30.998 31.823 0.066 0.000 0.654 332 V HN 0.489 nan 8.190 nan 0.000 0.451 333 A N -0.136 122.709 122.820 0.042 0.000 1.902 333 A HA -0.250 4.212 4.320 0.236 0.000 0.217 333 A C 1.981 179.538 177.584 -0.045 0.000 1.181 333 A CA 2.019 54.056 52.037 0.000 0.000 0.623 333 A CB -0.595 18.410 19.000 0.008 0.000 0.818 333 A HN 0.543 nan 8.150 nan 0.000 0.443 334 D N -1.074 119.314 120.400 -0.019 0.000 2.117 334 D HA -0.128 4.654 4.640 0.236 0.000 0.197 334 D C 1.586 177.653 176.300 -0.389 0.000 0.987 334 D CA 1.197 55.144 54.000 -0.088 0.000 0.829 334 D CB -0.473 40.396 40.800 0.114 0.000 0.961 334 D HN 0.466 nan 8.370 nan 0.000 0.460 335 F N 1.146 120.678 119.950 -0.697 0.000 2.095 335 F HA -0.138 4.531 4.527 0.236 0.000 0.298 335 F C 2.279 177.790 175.800 -0.483 0.000 1.104 335 F CA 1.276 58.702 58.000 -0.956 0.000 1.232 335 F CB -0.333 38.248 39.000 -0.698 0.000 0.987 335 F HN -0.156 nan 8.300 nan 0.000 0.475 336 M N -0.166 119.194 119.600 -0.399 0.000 2.279 336 M HA -0.113 4.509 4.480 0.236 0.000 0.264 336 M C 1.919 178.002 176.300 -0.360 0.000 1.062 336 M CA 1.460 56.534 55.300 -0.377 0.000 1.099 336 M CB -0.474 32.040 32.600 -0.143 0.000 1.394 336 M HN 0.280 nan 8.290 nan 0.000 0.426 337 A N -0.593 122.041 122.820 -0.310 0.000 2.337 337 A HA 0.079 4.540 4.320 0.236 0.000 0.227 337 A C 0.535 177.956 177.584 -0.272 0.000 1.259 337 A CA 0.006 51.904 52.037 -0.232 0.000 0.870 337 A CB -0.038 18.874 19.000 -0.147 0.000 0.927 337 A HN 0.388 nan 8.150 nan 0.000 0.497 338 K N -0.689 119.455 120.400 -0.427 0.000 3.192 338 K HA -0.146 4.316 4.320 0.236 0.000 0.278 338 K C 0.240 176.674 176.600 -0.275 0.000 1.164 338 K CA 0.943 56.990 56.287 -0.400 0.000 0.816 338 K CB -1.727 30.609 32.500 -0.272 0.000 1.256 338 K HN 0.495 nan 8.250 nan 0.000 0.497 339 K N -0.028 120.186 120.400 -0.310 0.000 2.366 339 K HA 0.060 4.522 4.320 0.236 0.000 0.198 339 K C 1.108 177.736 176.600 0.046 0.000 1.044 339 K CA 1.035 57.263 56.287 -0.098 0.000 0.973 339 K CB -0.122 32.379 32.500 0.001 0.000 0.767 339 K HN 0.451 nan 8.250 nan 0.000 0.475 340 F N -2.223 117.694 119.950 -0.054 0.000 2.745 340 F HA 0.704 5.375 4.527 0.239 0.000 0.316 340 F C -1.354 174.424 175.800 -0.037 0.000 1.155 340 F CA -2.039 55.933 58.000 -0.048 0.000 0.937 340 F CB 0.824 39.725 39.000 -0.164 0.000 1.361 340 F HN -0.232 nan 8.300 nan 0.000 0.472 341 A N 1.170 124.155 122.820 0.274 0.000 2.342 341 A HA 0.780 5.242 4.320 0.236 0.000 0.323 341 A C -0.537 177.172 177.584 0.208 0.000 1.125 341 A CA -0.699 51.460 52.037 0.203 0.000 0.785 341 A CB 1.210 20.290 19.000 0.133 0.000 1.221 341 A HN 0.964 nan 8.150 nan 0.000 0.463 342 L N 0.428 121.767 121.223 0.194 0.000 2.537 342 L HA 0.097 4.578 4.340 0.236 0.000 0.224 342 L C 1.116 178.017 176.870 0.052 0.000 1.065 342 L CA 0.118 54.972 54.840 0.024 0.000 0.860 342 L CB -0.095 41.821 42.059 -0.239 0.000 1.086 342 L HN 0.655 nan 8.230 nan 0.000 0.482 343 D N 1.109 121.562 120.400 0.090 0.000 2.158 343 D HA -0.159 4.623 4.640 0.236 0.000 0.197 343 D C -0.652 175.678 176.300 0.051 0.000 0.995 343 D CA 1.441 55.477 54.000 0.060 0.000 0.846 343 D CB -1.296 39.539 40.800 0.058 0.000 0.941 343 D HN 0.247 nan 8.370 nan 0.000 0.456 344 P HA -0.052 nan 4.420 nan 0.000 0.222 344 P C 1.440 178.778 177.300 0.064 0.000 1.147 344 P CA 0.720 63.858 63.100 0.063 0.000 0.790 344 P CB -0.034 31.715 31.700 0.082 0.000 0.780 345 L N -1.908 119.357 121.223 0.070 0.000 2.341 345 L HA 0.065 4.547 4.340 0.236 0.000 0.214 345 L C 1.084 177.984 176.870 0.050 0.000 1.115 345 L CA 0.290 55.171 54.840 0.069 0.000 0.820 345 L CB -0.376 41.735 42.059 0.086 0.000 0.944 345 L HN -0.093 nan 8.230 nan 0.000 0.452 346 I N 0.805 121.396 120.570 0.035 0.000 2.291 346 I HA 0.022 4.333 4.170 0.236 0.000 0.292 346 I C 1.262 177.385 176.117 0.009 0.000 1.064 346 I CA -0.051 61.263 61.300 0.024 0.000 1.269 346 I CB 1.272 39.280 38.000 0.013 0.000 1.418 346 I HN 0.092 nan 8.210 nan 0.000 0.485 347 T N 0.536 115.104 114.554 0.023 0.000 3.015 347 T HA 0.204 4.696 4.350 0.236 0.000 0.250 347 T C 0.411 174.963 174.700 -0.247 0.000 1.057 347 T CA 0.307 62.367 62.100 -0.065 0.000 1.066 347 T CB 0.025 68.905 68.868 0.019 0.000 0.959 347 T HN 0.496 nan 8.240 nan 0.000 0.488 348 H N 0.148 119.205 119.070 -0.022 0.000 2.996 348 H HA 0.642 5.339 4.556 0.236 0.000 0.368 348 H C -1.218 174.089 175.328 -0.035 0.000 1.185 348 H CA -0.916 55.114 56.048 -0.030 0.000 1.160 348 H CB 2.420 32.158 29.762 -0.040 0.000 1.820 348 H HN 0.249 nan 8.280 nan 0.000 0.547 349 V N 1.108 121.073 119.914 0.085 0.000 2.656 349 V HA 0.776 5.037 4.120 0.236 0.000 0.307 349 V C -1.028 175.076 176.094 0.017 0.000 1.051 349 V CA -0.679 61.639 62.300 0.031 0.000 0.893 349 V CB 1.691 33.518 31.823 0.008 0.000 0.999 349 V HN 0.583 nan 8.190 nan 0.000 0.426 350 L N 4.141 125.353 121.223 -0.019 0.000 2.415 350 L HA 0.673 5.154 4.340 0.236 0.000 0.256 350 L C -2.609 174.222 176.870 -0.065 0.000 1.010 350 L CA -1.949 52.866 54.840 -0.041 0.000 0.826 350 L CB 3.503 45.524 42.059 -0.064 0.000 1.405 350 L HN 0.469 nan 8.230 nan 0.000 0.410 351 P HA 0.005 nan 4.420 nan 0.000 0.272 351 P C 0.556 177.787 177.300 -0.115 0.000 1.223 351 P CA -0.210 62.847 63.100 -0.071 0.000 0.784 351 P CB 0.671 32.346 31.700 -0.043 0.000 0.923 352 F N 2.574 122.317 119.950 -0.345 0.000 2.154 352 F HA -0.234 4.434 4.527 0.235 0.000 0.301 352 F C 1.678 177.316 175.800 -0.270 0.000 1.087 352 F CA 1.939 59.665 58.000 -0.457 0.000 1.274 352 F CB -0.682 37.868 39.000 -0.751 0.000 1.009 352 F HN 0.273 nan 8.300 nan 0.000 0.485 353 E N 0.215 120.226 120.200 -0.314 0.000 2.333 353 E HA -0.151 4.340 4.350 0.236 0.000 0.198 353 E C 1.299 177.718 176.600 -0.301 0.000 1.007 353 E CA 1.102 57.298 56.400 -0.340 0.000 0.845 353 E CB -0.266 29.357 29.700 -0.130 0.000 0.766 353 E HN 0.405 nan 8.360 nan 0.000 0.507 354 K N 0.245 120.496 120.400 -0.248 0.000 2.570 354 K HA 0.210 4.671 4.320 0.236 0.000 0.210 354 K C 1.296 177.776 176.600 -0.200 0.000 1.048 354 K CA -0.173 56.007 56.287 -0.179 0.000 1.167 354 K CB 0.149 32.581 32.500 -0.112 0.000 0.892 354 K HN 0.141 nan 8.250 nan 0.000 0.480 355 I N 1.196 121.567 120.570 -0.330 0.000 2.194 355 I HA -0.409 3.903 4.170 0.236 0.000 0.246 355 I C 1.460 177.546 176.117 -0.051 0.000 1.093 355 I CA 1.582 62.699 61.300 -0.305 0.000 1.355 355 I CB 0.121 37.743 38.000 -0.630 0.000 1.046 355 I HN 0.347 nan 8.210 nan 0.000 0.413 356 N N 0.805 119.476 118.700 -0.048 0.000 2.166 356 N HA -0.204 4.678 4.740 0.236 0.000 0.186 356 N C 1.656 177.209 175.510 0.073 0.000 1.019 356 N CA 1.540 54.633 53.050 0.072 0.000 0.856 356 N CB -0.293 38.209 38.487 0.025 0.000 0.993 356 N HN 0.556 nan 8.380 nan 0.000 0.426 357 E N 0.173 120.371 120.200 -0.004 0.000 2.110 357 E HA -0.101 4.391 4.350 0.236 0.000 0.193 357 E C 2.049 178.621 176.600 -0.046 0.000 0.988 357 E CA 1.033 57.418 56.400 -0.025 0.000 0.804 357 E CB -0.254 29.417 29.700 -0.050 0.000 0.745 357 E HN 0.381 nan 8.360 nan 0.000 0.458 358 G N 0.448 109.212 108.800 -0.060 0.000 2.422 358 G HA2 -0.241 3.861 3.960 0.236 0.000 0.218 358 G HA3 -0.241 3.861 3.960 0.236 0.000 0.218 358 G C 1.214 176.014 174.900 -0.166 0.000 1.146 358 G CA 0.425 45.439 45.100 -0.144 0.000 0.769 358 G HN 0.132 nan 8.290 nan 0.000 0.547 359 F N 1.448 121.351 119.950 -0.079 0.000 2.186 359 F HA 0.035 4.704 4.527 0.235 0.000 0.299 359 F C 2.409 178.194 175.800 -0.026 0.000 1.090 359 F CA 1.228 59.221 58.000 -0.012 0.000 1.307 359 F CB -0.018 39.033 39.000 0.084 0.000 1.019 359 F HN 0.059 nan 8.300 nan 0.000 0.489 360 D N 0.272 120.741 120.400 0.115 0.000 2.117 360 D HA -0.158 4.623 4.640 0.236 0.000 0.197 360 D C 2.470 178.750 176.300 -0.033 0.000 0.987 360 D CA 1.124 55.146 54.000 0.037 0.000 0.829 360 D CB -0.590 40.217 40.800 0.012 0.000 0.961 360 D HN 0.237 nan 8.370 nan 0.000 0.460 361 L N 0.123 121.280 121.223 -0.109 0.000 2.042 361 L HA -0.180 4.302 4.340 0.236 0.000 0.210 361 L C 2.436 179.217 176.870 -0.148 0.000 1.076 361 L CA 0.543 55.263 54.840 -0.200 0.000 0.749 361 L CB -0.330 41.475 42.059 -0.424 0.000 0.893 361 L HN 0.074 nan 8.230 nan 0.000 0.432 362 L N -0.072 121.065 121.223 -0.143 0.000 2.017 362 L HA -0.193 4.289 4.340 0.236 0.000 0.208 362 L C 2.704 179.552 176.870 -0.037 0.000 1.073 362 L CA 1.730 56.506 54.840 -0.106 0.000 0.745 362 L CB -0.391 41.565 42.059 -0.171 0.000 0.894 362 L HN 0.067 nan 8.230 nan 0.000 0.432 363 R N -0.655 119.844 120.500 -0.001 0.000 2.115 363 R HA -0.088 4.394 4.340 0.236 0.000 0.230 363 R C 2.302 178.612 176.300 0.016 0.000 1.111 363 R CA 1.288 57.407 56.100 0.031 0.000 0.976 363 R CB -0.548 29.790 30.300 0.064 0.000 0.870 363 R HN 0.638 nan 8.270 nan 0.000 0.445 364 S N -0.753 114.946 115.700 -0.002 0.000 2.515 364 S HA 0.047 4.659 4.470 0.236 0.000 0.231 364 S C 1.554 176.151 174.600 -0.004 0.000 0.987 364 S CA 0.619 58.817 58.200 -0.004 0.000 0.936 364 S CB 0.334 63.526 63.200 -0.014 0.000 0.766 364 S HN 0.522 nan 8.310 nan 0.000 0.528 365 G N 0.968 109.765 108.800 -0.005 0.000 2.176 365 G HA2 -0.284 3.817 3.960 0.236 0.000 0.253 365 G HA3 -0.284 3.817 3.960 0.236 0.000 0.253 365 G C 0.583 175.485 174.900 0.003 0.000 0.979 365 G CA 0.410 45.509 45.100 -0.001 0.000 0.641 365 G HN 0.583 nan 8.290 nan 0.000 0.530 366 E N 0.401 120.601 120.200 0.001 0.000 2.158 366 E HA 0.152 4.643 4.350 0.236 0.000 0.191 366 E C 1.671 178.334 176.600 0.105 0.000 0.982 366 E CA 0.915 57.340 56.400 0.043 0.000 0.823 366 E CB 0.066 29.787 29.700 0.035 0.000 0.766 366 E HN 0.700 nan 8.360 nan 0.000 0.468 367 S N -0.386 115.337 115.700 0.038 0.000 2.690 367 S HA 0.337 4.949 4.470 0.236 0.000 0.291 367 S C 0.692 175.330 174.600 0.063 0.000 1.138 367 S CA -0.921 57.339 58.200 0.101 0.000 1.013 367 S CB 1.514 64.673 63.200 -0.068 0.000 1.053 367 S HN -0.097 nan 8.310 nan 0.000 0.539 368 I N 0.104 120.728 120.570 0.089 0.000 4.169 368 I HA 0.320 4.632 4.170 0.236 0.000 0.230 368 I C 0.699 176.835 176.117 0.032 0.000 1.009 368 I CA 0.466 61.798 61.300 0.054 0.000 1.554 368 I CB -0.632 37.406 38.000 0.063 0.000 1.437 368 I HN 0.528 nan 8.210 nan 0.000 0.458 369 R N 1.374 121.900 120.500 0.044 0.000 2.387 369 R HA 0.416 4.897 4.340 0.236 0.000 0.314 369 R C -0.898 175.421 176.300 0.033 0.000 0.958 369 R CA -0.288 55.821 56.100 0.016 0.000 0.846 369 R CB 1.304 31.617 30.300 0.021 0.000 1.147 369 R HN 0.205 nan 8.270 nan 0.000 0.447 370 T N 4.277 118.820 114.554 -0.019 0.000 2.771 370 T HA 0.400 4.892 4.350 0.236 0.000 0.291 370 T C 0.523 175.203 174.700 -0.034 0.000 0.954 370 T CA -0.391 61.700 62.100 -0.016 0.000 1.045 370 T CB 0.708 69.514 68.868 -0.102 0.000 0.917 370 T HN 0.191 nan 8.240 nan 0.000 0.484 371 I N 4.397 124.961 120.570 -0.011 0.000 2.336 371 I HA 0.347 4.658 4.170 0.236 0.000 0.292 371 I C 0.056 176.148 176.117 -0.041 0.000 0.991 371 I CA -0.821 60.469 61.300 -0.017 0.000 1.227 371 I CB 0.999 38.996 38.000 -0.004 0.000 1.366 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 5.913 127.098 121.223 -0.064 0.000 2.275 372 L HA 0.436 4.918 4.340 0.236 0.000 0.288 372 L C 0.255 177.014 176.870 -0.185 0.000 1.046 372 L CA -0.315 54.445 54.840 -0.133 0.000 0.805 372 L CB 1.386 43.346 42.059 -0.165 0.000 1.193 372 L HN 0.547 nan 8.230 nan 0.000 0.426 373 T N 2.552 117.002 114.554 -0.175 0.000 2.794 373 T HA 0.515 5.007 4.350 0.236 0.000 0.280 373 T C -0.089 174.483 174.700 -0.213 0.000 0.987 373 T CA -0.324 61.698 62.100 -0.129 0.000 0.993 373 T CB 0.874 69.724 68.868 -0.031 0.000 0.939 373 T HN 0.077 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.940 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.668 4.527 0.235 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 374 F CB 0.000 38.887 39.000 -0.188 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574