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 1fmx_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYXXXX LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTS KDTENGGEAT FGGIDESKFK GDITWLPVRR KAYWEVKFEG DATA SEQUENCE IGLGDEYAEL ESHGAAIDTG TSLITLPSGL AEMINAEIGA KKGWTGQYTL DATA SEQUENCE DcNTRDNLPD LIFNFNGYNF TIGPYDYTLE VSGScISAIT PMDFPEPVGP DATA SEQUENCE LAIVGDAFLR KYYSIYDLGN NAVGLAKAI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 2 G N -0.701 108.049 108.800 -0.083 0.000 2.857 2 G HA2 0.560 4.520 3.960 -0.000 0.000 0.217 2 G HA3 0.560 4.520 3.960 -0.000 0.000 0.217 2 G C -0.883 173.828 174.900 -0.316 0.000 1.357 2 G CA -0.743 44.234 45.100 -0.206 0.000 1.033 2 G HN 0.221 nan 8.290 nan 0.000 0.571 3 H N 1.291 120.449 119.070 0.147 0.000 2.685 3 H HA 0.281 4.837 4.556 -0.000 0.000 0.286 3 H C -0.633 174.749 175.328 0.091 0.000 1.102 3 H CA -0.530 55.597 56.048 0.131 0.000 1.254 3 H CB 0.614 30.483 29.762 0.179 0.000 1.397 3 H HN 0.296 nan 8.280 nan 0.000 0.473 4 D N 2.452 122.924 120.400 0.120 0.000 2.350 4 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 4 D C 0.058 176.385 176.300 0.044 0.000 1.119 4 D CA -0.084 53.939 54.000 0.038 0.000 0.886 4 D CB 2.540 43.355 40.800 0.025 0.000 1.195 4 D HN 0.157 nan 8.370 nan 0.000 0.437 5 V N 3.949 123.843 119.914 -0.033 0.000 2.638 5 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 5 V C -2.430 173.640 176.094 -0.040 0.000 1.052 5 V CA -1.918 60.375 62.300 -0.011 0.000 0.885 5 V CB 2.682 34.504 31.823 -0.003 0.000 0.999 5 V HN 0.421 nan 8.190 nan 0.000 0.424 6 P HA 0.374 nan 4.420 nan 0.000 0.282 6 P C -1.198 176.111 177.300 0.015 0.000 1.249 6 P CA -0.354 62.754 63.100 0.014 0.000 0.806 6 P CB 1.438 33.158 31.700 0.034 0.000 0.984 7 L N 1.851 123.086 121.223 0.020 0.000 2.325 7 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 7 L C 0.601 177.457 176.870 -0.024 0.000 1.023 7 L CA -0.457 54.398 54.840 0.026 0.000 0.811 7 L CB 1.717 43.827 42.059 0.086 0.000 1.249 7 L HN 0.286 nan 8.230 nan 0.000 0.431 8 T N 1.608 116.063 114.554 -0.165 0.000 2.749 8 T HA 0.198 4.548 4.350 -0.000 0.000 0.287 8 T C -0.208 174.145 174.700 -0.580 0.000 0.970 8 T CA -0.432 61.455 62.100 -0.356 0.000 0.980 8 T CB 0.693 69.234 68.868 -0.545 0.000 0.924 8 T HN 0.383 nan 8.240 nan 0.000 0.456 9 N N 2.515 120.949 118.700 -0.442 0.000 2.437 9 N HA 0.143 4.883 4.740 -0.000 0.000 0.259 9 N C -1.528 173.745 175.510 -0.395 0.000 0.983 9 N CA -0.665 51.976 53.050 -0.681 0.000 0.937 9 N CB 0.383 38.483 38.487 -0.645 0.000 1.122 9 N HN 0.578 nan 8.380 nan 0.000 0.499 10 Y N 6.347 126.355 120.300 -0.486 0.000 2.595 10 Y HA 0.324 4.874 4.550 -0.000 0.000 0.336 10 Y C 0.330 176.136 175.900 -0.157 0.000 0.996 10 Y CA -0.824 57.156 58.100 -0.200 0.000 1.260 10 Y CB -0.118 38.342 38.460 0.000 0.000 1.108 10 Y HN 0.573 nan 8.280 nan 0.000 0.509 11 L N 4.908 125.840 121.223 -0.484 0.000 3.678 11 L HA -0.460 3.879 4.340 -0.000 0.000 0.425 11 L C 0.506 177.237 176.870 -0.232 0.000 1.240 11 L CA 0.725 55.323 54.840 -0.404 0.000 0.876 11 L CB -1.876 39.830 42.059 -0.587 0.000 1.766 11 L HN 0.772 nan 8.230 nan 0.000 0.917 12 N N -2.453 116.117 118.700 -0.217 0.000 2.717 12 N HA -0.305 4.435 4.740 -0.000 0.000 0.248 12 N C 1.141 176.686 175.510 0.060 0.000 1.099 12 N CA 1.720 54.744 53.050 -0.045 0.000 0.843 12 N CB -0.658 37.849 38.487 0.033 0.000 1.155 12 N HN 0.800 nan 8.380 nan 0.000 0.580 13 A N -0.827 121.967 122.820 -0.043 0.000 1.942 13 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 13 A C 0.549 178.233 177.584 0.167 0.000 1.214 13 A CA 0.680 52.760 52.037 0.072 0.000 0.686 13 A CB 0.358 19.374 19.000 0.028 0.000 0.871 13 A HN 0.318 nan 8.150 nan 0.000 0.460 14 Q N -0.937 118.942 119.800 0.132 0.000 2.323 14 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 14 Q C -2.101 173.893 176.000 -0.010 0.000 1.048 14 Q CA -0.469 55.467 55.803 0.222 0.000 0.792 14 Q CB 2.116 31.118 28.738 0.441 0.000 1.280 14 Q HN 0.449 nan 8.270 nan 0.000 0.441 15 Y N 1.929 122.258 120.300 0.048 0.000 2.335 15 Y HA 0.477 5.027 4.550 -0.000 0.000 0.338 15 Y C -0.671 175.249 175.900 0.034 0.000 0.977 15 Y CA -0.762 57.309 58.100 -0.048 0.000 1.114 15 Y CB 1.069 39.527 38.460 -0.003 0.000 1.182 15 Y HN 0.533 nan 8.280 nan 0.000 0.463 16 Y N -0.837 119.566 120.300 0.172 0.000 2.615 16 Y HA 0.864 5.414 4.550 -0.000 0.000 0.341 16 Y C -0.722 175.233 175.900 0.091 0.000 1.089 16 Y CA -1.274 56.899 58.100 0.120 0.000 1.049 16 Y CB 1.943 40.472 38.460 0.114 0.000 1.296 16 Y HN 0.446 nan 8.280 nan 0.000 0.470 17 T N 0.411 115.156 114.554 0.318 0.000 2.896 17 T HA 0.269 4.619 4.350 -0.000 0.000 0.297 17 T C -1.643 173.168 174.700 0.185 0.000 1.108 17 T CA -0.675 61.547 62.100 0.204 0.000 1.004 17 T CB 1.443 70.372 68.868 0.102 0.000 1.159 17 T HN 0.788 nan 8.240 nan 0.000 0.499 18 D N 1.914 122.400 120.400 0.143 0.000 2.302 18 D HA 0.537 5.177 4.640 -0.000 0.000 0.248 18 D C -0.017 176.334 176.300 0.086 0.000 1.094 18 D CA 0.087 54.148 54.000 0.102 0.000 0.897 18 D CB 0.991 41.838 40.800 0.078 0.000 1.200 18 D HN 0.584 nan 8.370 nan 0.000 0.429 19 I N -1.828 118.793 120.570 0.085 0.000 3.195 19 I HA 0.566 4.736 4.170 -0.000 0.000 0.313 19 I C -0.623 175.564 176.117 0.117 0.000 1.237 19 I CA -0.717 60.629 61.300 0.076 0.000 0.963 19 I CB 2.360 40.383 38.000 0.037 0.000 1.278 19 I HN 0.220 nan 8.210 nan 0.000 0.460 20 T N 1.026 115.638 114.554 0.097 0.000 2.916 20 T HA 0.826 5.175 4.350 -0.000 0.000 0.292 20 T C -0.828 173.936 174.700 0.106 0.000 1.064 20 T CA -0.869 61.323 62.100 0.152 0.000 1.011 20 T CB 1.886 70.814 68.868 0.100 0.000 1.152 20 T HN 0.682 nan 8.240 nan 0.000 0.510 21 L N 0.847 122.180 121.223 0.184 0.000 2.580 21 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 21 L C 0.289 177.367 176.870 0.348 0.000 0.955 21 L CA -0.297 54.609 54.840 0.110 0.000 0.886 21 L CB 1.462 43.344 42.059 -0.295 0.000 1.263 21 L HN 1.410 nan 8.230 nan 0.000 0.406 22 G N 1.843 110.822 108.800 0.298 0.000 2.479 22 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 22 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 22 G C -0.913 174.093 174.900 0.176 0.000 1.295 22 G CA -0.655 44.629 45.100 0.305 0.000 0.922 22 G HN 0.436 nan 8.290 nan 0.000 0.582 23 T N 2.677 117.317 114.554 0.144 0.000 3.170 23 T HA 0.629 4.978 4.350 -0.000 0.000 0.315 23 T C -2.672 172.065 174.700 0.062 0.000 0.967 23 T CA -0.570 61.584 62.100 0.090 0.000 1.024 23 T CB 2.741 71.660 68.868 0.085 0.000 1.018 23 T HN 0.666 nan 8.240 nan 0.000 0.449 24 P HA 0.219 nan 4.420 nan 0.000 0.272 24 P C -2.641 174.694 177.300 0.059 0.000 1.223 24 P CA -1.568 61.556 63.100 0.040 0.000 0.784 24 P CB -0.326 31.385 31.700 0.019 0.000 0.923 25 P HA -0.035 nan 4.420 nan 0.000 0.256 25 P C -0.330 177.013 177.300 0.071 0.000 1.173 25 P CA 0.790 63.940 63.100 0.083 0.000 0.768 25 P CB 0.297 32.031 31.700 0.057 0.000 0.758 26 Q N 3.022 122.908 119.800 0.143 0.000 2.243 26 Q HA 0.263 4.603 4.340 -0.000 0.000 0.252 26 Q C -0.190 175.789 176.000 -0.035 0.000 0.909 26 Q CA -0.559 55.292 55.803 0.081 0.000 0.922 26 Q CB 0.954 29.864 28.738 0.287 0.000 1.215 26 Q HN 0.447 nan 8.270 nan 0.000 0.427 27 N N 1.264 119.757 118.700 -0.345 0.000 2.509 27 N HA 0.551 5.291 4.740 -0.000 0.000 0.287 27 N C -1.417 173.538 175.510 -0.926 0.000 1.121 27 N CA -0.015 52.805 53.050 -0.384 0.000 0.977 27 N CB 0.827 39.178 38.487 -0.227 0.000 1.167 27 N HN 0.304 nan 8.380 nan 0.000 0.476 28 F N -0.162 119.747 119.950 -0.068 0.000 2.596 28 F HA 0.392 4.919 4.527 -0.000 0.000 0.311 28 F C -0.074 175.664 175.800 -0.104 0.000 1.116 28 F CA -0.893 57.043 58.000 -0.106 0.000 0.957 28 F CB 1.829 40.730 39.000 -0.165 0.000 1.250 28 F HN 0.047 nan 8.300 nan 0.000 0.444 29 K N 3.205 123.613 120.400 0.012 0.000 2.281 29 K HA 0.677 4.997 4.320 -0.000 0.000 0.272 29 K C -1.005 175.574 176.600 -0.035 0.000 1.048 29 K CA -0.601 55.636 56.287 -0.083 0.000 0.898 29 K CB 1.570 33.870 32.500 -0.333 0.000 1.128 29 K HN 0.493 nan 8.250 nan 0.000 0.460 30 V N 0.658 120.589 119.914 0.029 0.000 3.040 30 V HA 0.573 4.692 4.120 -0.000 0.000 0.312 30 V C -0.268 175.866 176.094 0.068 0.000 1.115 30 V CA -1.198 61.101 62.300 -0.002 0.000 0.998 30 V CB 1.714 33.472 31.823 -0.109 0.000 1.042 30 V HN 0.543 nan 8.190 nan 0.000 0.433 31 I N 2.906 123.458 120.570 -0.030 0.000 2.371 31 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 31 I C -0.147 175.984 176.117 0.023 0.000 1.028 31 I CA -0.381 60.911 61.300 -0.013 0.000 1.345 31 I CB 1.310 39.189 38.000 -0.201 0.000 1.407 31 I HN 0.486 nan 8.210 nan 0.000 0.501 32 L N 6.190 127.482 121.223 0.115 0.000 2.385 32 L HA 0.164 4.504 4.340 -0.000 0.000 0.285 32 L C -0.243 176.666 176.870 0.065 0.000 1.125 32 L CA -0.089 54.846 54.840 0.159 0.000 0.890 32 L CB -0.278 41.993 42.059 0.353 0.000 1.251 32 L HN 0.556 nan 8.230 nan 0.000 0.445 33 D N 1.524 121.931 120.400 0.012 0.000 2.412 33 D HA 0.106 4.746 4.640 -0.000 0.000 0.224 33 D C 1.345 177.635 176.300 -0.016 0.000 1.093 33 D CA -0.414 53.575 54.000 -0.019 0.000 0.850 33 D CB 1.327 42.159 40.800 0.053 0.000 1.046 33 D HN 0.507 nan 8.370 nan 0.000 0.507 34 T N 0.059 114.530 114.554 -0.138 0.000 3.035 34 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 34 T C 1.897 176.726 174.700 0.216 0.000 1.109 34 T CA 0.446 62.535 62.100 -0.019 0.000 1.119 34 T CB -0.047 68.595 68.868 -0.376 0.000 0.900 34 T HN 0.341 nan 8.240 nan 0.000 0.503 35 G N 1.134 110.004 108.800 0.116 0.000 2.679 35 G HA2 0.279 4.239 3.960 -0.000 0.000 0.212 35 G HA3 0.279 4.239 3.960 -0.000 0.000 0.212 35 G C 0.597 175.667 174.900 0.284 0.000 1.137 35 G CA 0.481 45.693 45.100 0.186 0.000 0.787 35 G HN 0.865 nan 8.290 nan 0.000 0.534 36 S N -2.518 113.325 115.700 0.238 0.000 2.752 36 S HA 0.592 5.062 4.470 -0.000 0.000 0.284 36 S C -0.076 174.642 174.600 0.196 0.000 1.189 36 S CA 0.029 58.363 58.200 0.223 0.000 0.835 36 S CB 1.489 64.827 63.200 0.229 0.000 1.192 36 S HN -0.081 nan 8.310 nan 0.000 0.506 37 S N 0.477 116.282 115.700 0.175 0.000 2.819 37 S HA 0.425 4.895 4.470 -0.000 0.000 0.249 37 S C -0.548 174.164 174.600 0.186 0.000 1.030 37 S CA -0.423 57.880 58.200 0.173 0.000 1.052 37 S CB -0.354 62.922 63.200 0.125 0.000 1.017 37 S HN 0.654 nan 8.310 nan 0.000 0.576 38 N N 1.112 119.954 118.700 0.237 0.000 2.432 38 N HA 0.651 5.391 4.740 -0.000 0.000 0.292 38 N C -1.295 174.353 175.510 0.230 0.000 1.193 38 N CA -0.716 52.492 53.050 0.263 0.000 0.878 38 N CB 0.996 39.725 38.487 0.404 0.000 1.252 38 N HN 0.067 nan 8.380 nan 0.000 0.520 39 L N 1.935 123.252 121.223 0.156 0.000 2.313 39 L HA 0.698 5.038 4.340 -0.000 0.000 0.283 39 L C -1.633 175.264 176.870 0.045 0.000 1.013 39 L CA -0.507 54.348 54.840 0.025 0.000 0.816 39 L CB 0.354 42.400 42.059 -0.023 0.000 1.236 39 L HN 0.619 nan 8.230 nan 0.000 0.419 40 W N 6.312 127.489 121.300 -0.205 0.000 3.439 40 W HA 0.654 5.314 4.660 -0.000 0.000 0.323 40 W C -1.868 174.450 176.519 -0.335 0.000 1.174 40 W CA -1.010 56.159 57.345 -0.293 0.000 1.224 40 W CB 0.256 29.525 29.460 -0.319 0.000 1.348 40 W HN 0.578 nan 8.180 nan 0.000 0.498 41 V N -0.304 119.376 119.914 -0.390 0.000 3.158 41 V HA 0.786 4.906 4.120 -0.000 0.000 0.315 41 V C -2.756 173.301 176.094 -0.063 0.000 1.148 41 V CA -3.172 58.843 62.300 -0.475 0.000 1.042 41 V CB 1.601 32.812 31.823 -1.021 0.000 1.101 41 V HN 0.302 nan 8.190 nan 0.000 0.448 42 P HA 0.320 nan 4.420 nan 0.000 0.279 42 P C -0.523 176.858 177.300 0.134 0.000 1.239 42 P CA 0.146 63.324 63.100 0.129 0.000 0.789 42 P CB 1.031 32.818 31.700 0.146 0.000 0.933 43 S N 1.512 117.265 115.700 0.088 0.000 2.586 43 S HA 0.113 4.583 4.470 -0.000 0.000 0.274 43 S C 1.330 176.002 174.600 0.119 0.000 1.281 43 S CA -0.480 57.774 58.200 0.091 0.000 1.035 43 S CB -0.159 63.039 63.200 -0.002 0.000 0.962 43 S HN 0.484 nan 8.310 nan 0.000 0.512 44 N N 2.863 121.635 118.700 0.120 0.000 2.585 44 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 44 N C 0.713 176.285 175.510 0.104 0.000 1.102 44 N CA 1.077 54.188 53.050 0.102 0.000 0.920 44 N CB -0.109 38.417 38.487 0.064 0.000 0.963 44 N HN 0.752 nan 8.380 nan 0.000 0.447 45 E N -0.791 119.475 120.200 0.110 0.000 2.481 45 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 45 E C -0.260 176.414 176.600 0.124 0.000 1.027 45 E CA -0.345 56.128 56.400 0.122 0.000 0.900 45 E CB 0.240 30.028 29.700 0.146 0.000 0.993 45 E HN 0.381 nan 8.360 nan 0.000 0.482 46 c N 1.434 120.101 118.600 0.111 0.000 2.566 46 c HA 0.433 5.003 4.570 -0.000 0.000 0.393 46 c C 1.436 175.589 174.090 0.105 0.000 1.309 46 c CA -0.335 56.043 56.329 0.082 0.000 1.801 46 c CB -0.578 41.957 42.510 0.041 0.000 2.493 46 c HN 0.428 nan 8.230 nan 0.000 0.575 47 G N 5.434 114.285 108.800 0.084 0.000 3.882 47 G HA2 0.385 4.345 3.960 -0.000 0.000 0.283 47 G HA3 0.385 4.345 3.960 -0.000 0.000 0.283 47 G C 0.062 174.744 174.900 -0.362 0.000 1.283 47 G CA -0.066 45.119 45.100 0.142 0.000 1.402 47 G HN 0.779 nan 8.290 nan 0.000 0.618 48 S N 0.680 116.042 115.700 -0.562 0.000 2.472 48 S HA 0.293 4.763 4.470 -0.000 0.000 0.303 48 S C 1.155 175.184 174.600 -0.952 0.000 1.099 48 S CA -0.779 57.052 58.200 -0.616 0.000 1.077 48 S CB 2.121 65.161 63.200 -0.266 0.000 1.031 48 S HN 0.120 nan 8.310 nan 0.000 0.487 49 L N 2.738 123.494 121.223 -0.777 0.000 2.054 49 L HA -0.279 4.061 4.340 -0.000 0.000 0.220 49 L C 2.365 179.099 176.870 -0.228 0.000 1.081 49 L CA 2.809 57.366 54.840 -0.472 0.000 0.780 49 L CB -1.566 40.363 42.059 -0.216 0.000 0.893 49 L HN 0.897 nan 8.230 nan 0.000 0.438 50 A N -1.646 121.086 122.820 -0.147 0.000 1.933 50 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 50 A C 2.464 180.146 177.584 0.164 0.000 1.175 50 A CA 1.644 53.716 52.037 0.059 0.000 0.628 50 A CB -1.072 17.965 19.000 0.062 0.000 0.814 50 A HN 0.626 nan 8.150 nan 0.000 0.444 51 c N -1.568 117.025 118.600 -0.011 0.000 2.453 51 c HA -0.042 4.528 4.570 -0.000 0.000 0.277 51 c C 2.428 176.620 174.090 0.170 0.000 1.262 51 c CA 0.725 57.095 56.329 0.067 0.000 1.718 51 c CB -1.706 40.801 42.510 -0.004 0.000 2.031 51 c HN 0.685 nan 8.230 nan 0.000 0.480 52 F N 1.129 121.095 119.950 0.027 0.000 2.063 52 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 52 F C 2.065 177.833 175.800 -0.053 0.000 1.105 52 F CA 1.142 59.136 58.000 -0.010 0.000 1.215 52 F CB -0.621 38.368 39.000 -0.019 0.000 0.972 52 F HN 0.210 nan 8.300 nan 0.000 0.483 53 L N -1.515 119.772 121.223 0.106 0.000 2.551 53 L HA -0.049 4.291 4.340 -0.000 0.000 0.228 53 L C 0.423 177.018 176.870 -0.459 0.000 1.153 53 L CA 0.497 55.240 54.840 -0.162 0.000 0.851 53 L CB -0.659 41.258 42.059 -0.236 0.000 0.959 53 L HN 0.180 nan 8.230 nan 0.000 0.451 54 H N -1.336 117.728 119.070 -0.011 0.000 2.771 54 H HA 0.363 4.919 4.556 -0.000 0.000 0.367 54 H C -0.177 175.129 175.328 -0.037 0.000 1.172 54 H CA -0.886 55.129 56.048 -0.056 0.000 1.186 54 H CB 1.640 31.349 29.762 -0.088 0.000 1.790 54 H HN -0.129 nan 8.280 nan 0.000 0.556 55 S N 1.579 117.297 115.700 0.029 0.000 2.516 55 S HA 0.116 4.586 4.470 -0.000 0.000 0.282 55 S C 0.337 174.984 174.600 0.078 0.000 1.286 55 S CA -0.130 58.026 58.200 -0.073 0.000 1.066 55 S CB 0.294 63.317 63.200 -0.296 0.000 0.884 55 S HN 0.310 nan 8.310 nan 0.000 0.491 56 K N 1.470 121.930 120.400 0.101 0.000 2.185 56 K HA 0.423 4.743 4.320 -0.000 0.000 0.240 56 K C -1.066 175.780 176.600 0.410 0.000 0.983 56 K CA -0.776 55.674 56.287 0.271 0.000 0.873 56 K CB 1.189 33.791 32.500 0.170 0.000 1.118 56 K HN 0.596 nan 8.250 nan 0.000 0.441 57 Y N 0.738 121.209 120.300 0.285 0.000 2.360 57 Y HA 0.240 4.789 4.550 -0.000 0.000 0.337 57 Y C -1.138 174.834 175.900 0.120 0.000 1.039 57 Y CA -0.645 57.619 58.100 0.273 0.000 1.109 57 Y CB 1.539 40.058 38.460 0.098 0.000 1.201 57 Y HN 0.603 nan 8.280 nan 0.000 0.458 58 D N 3.925 124.068 120.400 -0.428 0.000 2.420 58 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 58 D C 0.491 176.438 176.300 -0.589 0.000 1.185 58 D CA -0.312 53.481 54.000 -0.346 0.000 0.904 58 D CB 0.240 40.955 40.800 -0.143 0.000 1.102 58 D HN 0.798 nan 8.370 nan 0.000 0.534 59 H N 1.273 119.897 119.070 -0.743 0.000 2.456 59 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 59 H C 0.898 175.952 175.328 -0.457 0.000 1.079 59 H CA 0.615 56.232 56.048 -0.718 0.000 1.322 59 H CB 0.340 29.375 29.762 -1.212 0.000 1.388 59 H HN 0.326 nan 8.280 nan 0.000 0.538 60 E N 1.917 122.011 120.200 -0.176 0.000 2.058 60 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 60 E C 2.338 178.866 176.600 -0.119 0.000 0.997 60 E CA 1.379 57.663 56.400 -0.193 0.000 0.801 60 E CB -0.198 29.433 29.700 -0.114 0.000 0.746 60 E HN 0.629 nan 8.360 nan 0.000 0.450 61 A N 0.230 122.983 122.820 -0.112 0.000 2.255 61 A HA 0.080 4.400 4.320 -0.000 0.000 0.206 61 A C 0.928 178.480 177.584 -0.052 0.000 1.193 61 A CA 0.242 52.234 52.037 -0.076 0.000 0.794 61 A CB -0.057 18.897 19.000 -0.076 0.000 0.794 61 A HN 0.098 nan 8.150 nan 0.000 0.481 62 S N -0.876 114.794 115.700 -0.049 0.000 2.501 62 S HA 0.439 4.909 4.470 -0.000 0.000 0.301 62 S C 1.180 175.838 174.600 0.097 0.000 1.096 62 S CA 0.055 58.287 58.200 0.053 0.000 1.063 62 S CB 1.390 64.676 63.200 0.143 0.000 1.042 62 S HN 0.532 nan 8.310 nan 0.000 0.494 63 S N 2.327 118.093 115.700 0.109 0.000 2.483 63 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 63 S C 1.417 176.098 174.600 0.135 0.000 1.030 63 S CA 0.513 58.773 58.200 0.100 0.000 0.925 63 S CB -0.302 62.937 63.200 0.066 0.000 0.795 63 S HN 0.734 nan 8.310 nan 0.000 0.511 64 S N 0.265 116.064 115.700 0.166 0.000 2.593 64 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 64 S C 0.378 175.110 174.600 0.221 0.000 0.966 64 S CA -0.592 57.706 58.200 0.164 0.000 0.914 64 S CB -0.829 62.461 63.200 0.151 0.000 0.776 64 S HN 0.595 nan 8.310 nan 0.000 0.523 65 Y N 3.032 123.431 120.300 0.165 0.000 2.394 65 Y HA 0.363 4.913 4.550 -0.000 0.000 0.351 65 Y C 0.006 175.981 175.900 0.124 0.000 1.272 65 Y CA 0.171 58.396 58.100 0.209 0.000 1.508 65 Y CB 0.448 39.063 38.460 0.259 0.000 1.369 65 Y HN -0.080 nan 8.280 nan 0.000 0.639 66 K N 3.188 122.939 120.400 -1.082 0.000 2.587 66 K HA 0.465 4.785 4.320 -0.000 0.000 0.256 66 K C -1.170 174.693 176.600 -1.230 0.000 0.974 66 K CA -0.440 55.363 56.287 -0.806 0.000 0.855 66 K CB 1.497 33.779 32.500 -0.363 0.000 1.292 66 K HN 0.810 nan 8.250 nan 0.000 0.444 67 A N 1.768 124.184 122.820 -0.673 0.000 2.366 67 A HA 0.304 4.624 4.320 -0.000 0.000 0.249 67 A C 0.803 178.320 177.584 -0.111 0.000 1.084 67 A CA 0.284 52.222 52.037 -0.165 0.000 0.794 67 A CB 0.297 19.380 19.000 0.138 0.000 1.034 67 A HN 0.882 nan 8.150 nan 0.000 0.491 68 N N -0.978 117.725 118.700 0.005 0.000 2.121 68 N HA 0.039 4.779 4.740 -0.000 0.000 0.254 68 N C 1.118 176.648 175.510 0.034 0.000 1.140 68 N CA 1.326 54.371 53.050 -0.007 0.000 0.785 68 N CB 0.159 38.624 38.487 -0.038 0.000 1.564 68 N HN 1.484 nan 8.380 nan 0.000 0.536 69 G N 1.096 109.947 108.800 0.084 0.000 2.205 69 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.269 69 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.269 69 G C 0.028 174.988 174.900 0.100 0.000 0.977 69 G CA 1.257 46.374 45.100 0.028 0.000 0.652 69 G HN 0.427 nan 8.290 nan 0.000 0.539 70 T N 1.308 115.932 114.554 0.116 0.000 2.793 70 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 70 T C 0.647 175.457 174.700 0.184 0.000 0.956 70 T CA 0.545 62.713 62.100 0.113 0.000 1.177 70 T CB 1.005 69.928 68.868 0.091 0.000 0.897 70 T HN 0.539 nan 8.240 nan 0.000 0.533 71 E N 2.480 122.770 120.200 0.149 0.000 2.467 71 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 71 E C -0.796 175.932 176.600 0.214 0.000 1.020 71 E CA 0.068 56.571 56.400 0.170 0.000 0.945 71 E CB 0.370 30.126 29.700 0.093 0.000 0.942 71 E HN 0.532 nan 8.360 nan 0.000 0.449 72 F N 1.943 121.913 119.950 0.033 0.000 2.599 72 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 72 F C -1.227 174.552 175.800 -0.035 0.000 1.076 72 F CA -0.067 57.927 58.000 -0.010 0.000 0.937 72 F CB 1.986 40.969 39.000 -0.029 0.000 1.282 72 F HN 0.575 nan 8.300 nan 0.000 0.460 73 A N 4.408 126.757 122.820 -0.786 0.000 2.597 73 A HA 0.807 5.127 4.320 -0.000 0.000 0.292 73 A C -2.051 175.206 177.584 -0.545 0.000 1.057 73 A CA -0.575 51.211 52.037 -0.420 0.000 0.674 73 A CB 1.238 20.118 19.000 -0.200 0.000 1.278 73 A HN 0.722 nan 8.150 nan 0.000 0.416 74 I N 1.509 121.957 120.570 -0.204 0.000 2.667 74 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 74 I C -0.791 175.329 176.117 0.005 0.000 1.267 74 I CA -0.745 60.475 61.300 -0.134 0.000 1.055 74 I CB 2.131 40.120 38.000 -0.019 0.000 1.294 74 I HN 0.643 nan 8.210 nan 0.000 0.429 75 Q N 4.084 123.824 119.800 -0.099 0.000 2.256 75 Q HA 0.556 4.896 4.340 -0.000 0.000 0.232 75 Q C -1.318 174.559 176.000 -0.205 0.000 0.965 75 Q CA -0.174 55.620 55.803 -0.014 0.000 0.908 75 Q CB 1.905 30.625 28.738 -0.031 0.000 1.209 75 Q HN 0.453 nan 8.270 nan 0.000 0.489 82 E N 1.778 121.966 120.200 -0.019 0.000 2.299 82 E HA 0.872 5.221 4.350 -0.000 0.000 0.265 82 E C -0.247 176.385 176.600 0.053 0.000 0.911 82 E CA -0.121 56.311 56.400 0.054 0.000 0.789 82 E CB 2.823 32.551 29.700 0.047 0.000 1.246 82 E HN 0.865 nan 8.360 nan 0.000 0.427 83 G N 0.534 109.411 108.800 0.128 0.000 2.364 83 G HA2 0.314 4.274 3.960 -0.000 0.000 0.286 83 G HA3 0.314 4.274 3.960 -0.000 0.000 0.286 83 G C -2.007 172.987 174.900 0.156 0.000 1.241 83 G CA -0.385 44.737 45.100 0.035 0.000 0.887 83 G HN 0.515 nan 8.290 nan 0.000 0.484 84 Y N -1.605 118.722 120.300 0.044 0.000 2.715 84 Y HA 0.841 5.391 4.550 -0.000 0.000 0.331 84 Y C -0.408 175.465 175.900 -0.045 0.000 1.197 84 Y CA -1.786 56.344 58.100 0.050 0.000 1.079 84 Y CB 0.882 39.372 38.460 0.050 0.000 1.298 84 Y HN 0.515 nan 8.280 nan 0.000 0.477 85 I N 1.508 122.200 120.570 0.203 0.000 2.677 85 I HA 0.602 4.772 4.170 -0.000 0.000 0.305 85 I C -0.390 175.717 176.117 -0.018 0.000 0.988 85 I CA -0.543 60.742 61.300 -0.026 0.000 1.260 85 I CB 1.354 39.348 38.000 -0.009 0.000 1.410 85 I HN 0.744 nan 8.210 nan 0.000 0.523 86 S N 2.940 118.403 115.700 -0.394 0.000 2.542 86 S HA 0.330 4.800 4.470 -0.000 0.000 0.276 86 S C -0.854 173.278 174.600 -0.779 0.000 1.148 86 S CA -0.735 57.212 58.200 -0.421 0.000 0.886 86 S CB 2.591 65.683 63.200 -0.179 0.000 1.109 86 S HN 0.624 nan 8.310 nan 0.000 0.458 87 Q N 1.261 120.769 119.800 -0.486 0.000 2.257 87 Q HA 0.689 5.029 4.340 -0.000 0.000 0.262 87 Q C -1.586 174.378 176.000 -0.061 0.000 0.997 87 Q CA -0.423 55.193 55.803 -0.311 0.000 0.873 87 Q CB 1.324 29.931 28.738 -0.217 0.000 1.312 87 Q HN 0.732 nan 8.270 nan 0.000 0.450 88 D N 0.114 120.588 120.400 0.123 0.000 2.808 88 D HA 0.102 4.742 4.640 -0.000 0.000 0.294 88 D C -1.475 174.943 176.300 0.197 0.000 1.278 88 D CA -0.337 53.826 54.000 0.272 0.000 0.756 88 D CB 1.778 42.913 40.800 0.557 0.000 1.271 88 D HN 0.514 nan 8.370 nan 0.000 0.425 89 T N 1.509 116.165 114.554 0.170 0.000 2.729 89 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 89 T C 0.167 174.911 174.700 0.074 0.000 0.928 89 T CA -0.309 61.851 62.100 0.099 0.000 1.045 89 T CB 0.189 69.106 68.868 0.082 0.000 0.902 89 T HN 0.263 nan 8.240 nan 0.000 0.500 90 L N 3.464 124.704 121.223 0.027 0.000 2.334 90 L HA 0.726 5.066 4.340 -0.000 0.000 0.277 90 L C -0.234 176.627 176.870 -0.016 0.000 1.075 90 L CA 0.285 55.112 54.840 -0.021 0.000 0.804 90 L CB 1.484 43.508 42.059 -0.057 0.000 1.174 90 L HN 0.461 nan 8.230 nan 0.000 0.438 91 S N 4.972 120.667 115.700 -0.008 0.000 2.538 91 S HA 0.783 5.253 4.470 -0.000 0.000 0.288 91 S C -1.084 173.523 174.600 0.012 0.000 1.108 91 S CA -0.394 57.806 58.200 0.001 0.000 0.971 91 S CB 1.459 64.670 63.200 0.019 0.000 1.041 91 S HN 0.745 nan 8.310 nan 0.000 0.483 92 I N 1.149 121.731 120.570 0.019 0.000 2.590 92 I HA 0.706 4.876 4.170 -0.000 0.000 0.283 92 I C -0.039 176.132 176.117 0.090 0.000 1.154 92 I CA 0.678 62.018 61.300 0.067 0.000 1.067 92 I CB 0.705 38.755 38.000 0.084 0.000 1.243 92 I HN 0.920 nan 8.210 nan 0.000 0.451 93 G N 5.809 114.659 108.800 0.084 0.000 2.645 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.239 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.239 93 G C 0.236 175.160 174.900 0.039 0.000 1.331 93 G CA 0.584 45.734 45.100 0.083 0.000 0.890 93 G HN 1.351 nan 8.290 nan 0.000 0.572 94 D N -0.541 119.873 120.400 0.023 0.000 2.310 94 D HA 0.157 4.797 4.640 -0.000 0.000 0.212 94 D C 1.372 177.613 176.300 -0.099 0.000 0.965 94 D CA 0.507 54.491 54.000 -0.027 0.000 0.879 94 D CB 0.015 40.804 40.800 -0.019 0.000 0.921 94 D HN 0.486 nan 8.370 nan 0.000 0.510 95 L N 0.896 122.041 121.223 -0.129 0.000 2.490 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.274 95 L C -0.125 176.689 176.870 -0.092 0.000 1.201 95 L CA 0.840 55.578 54.840 -0.170 0.000 0.869 95 L CB 0.846 42.832 42.059 -0.120 0.000 1.123 95 L HN -0.026 nan 8.230 nan 0.000 0.484 96 T N 5.612 120.111 114.554 -0.091 0.000 2.930 96 T HA 0.449 4.799 4.350 -0.000 0.000 0.313 96 T C -0.438 174.230 174.700 -0.052 0.000 1.019 96 T CA -0.261 61.807 62.100 -0.052 0.000 1.004 96 T CB 0.525 69.373 68.868 -0.032 0.000 0.987 96 T HN 0.147 nan 8.240 nan 0.000 0.456 97 I N 5.720 126.260 120.570 -0.049 0.000 2.287 97 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 97 I C -2.247 173.862 176.117 -0.014 0.000 1.069 97 I CA -2.388 58.885 61.300 -0.044 0.000 1.237 97 I CB 0.610 38.573 38.000 -0.061 0.000 1.418 97 I HN 0.296 nan 8.210 nan 0.000 0.481 98 P HA 0.169 nan 4.420 nan 0.000 0.274 98 P C -0.285 177.021 177.300 0.008 0.000 1.237 98 P CA -0.503 62.602 63.100 0.008 0.000 0.793 98 P CB 0.390 32.092 31.700 0.003 0.000 0.977 99 K N -1.435 118.976 120.400 0.017 0.000 3.012 99 K HA -0.258 4.061 4.320 -0.000 0.000 0.259 99 K C 0.106 176.707 176.600 0.002 0.000 0.989 99 K CA 0.548 56.838 56.287 0.004 0.000 0.728 99 K CB -1.387 31.108 32.500 -0.009 0.000 1.260 99 K HN 0.428 nan 8.250 nan 0.000 0.480 100 Q N 1.418 121.235 119.800 0.028 0.000 2.267 100 Q HA 0.190 4.529 4.340 -0.000 0.000 0.255 100 Q C -0.797 175.227 176.000 0.039 0.000 0.923 100 Q CA -0.185 55.641 55.803 0.039 0.000 0.925 100 Q CB 1.013 29.785 28.738 0.057 0.000 1.195 100 Q HN 0.104 nan 8.270 nan 0.000 0.417 101 D N 3.323 123.719 120.400 -0.006 0.000 2.225 101 D HA 0.517 5.157 4.640 -0.000 0.000 0.249 101 D C -0.842 175.445 176.300 -0.021 0.000 1.052 101 D CA 0.139 54.078 54.000 -0.102 0.000 0.909 101 D CB 0.542 41.286 40.800 -0.094 0.000 1.186 101 D HN 0.478 nan 8.370 nan 0.000 0.431 102 F N -0.518 119.349 119.950 -0.139 0.000 2.779 102 F HA 0.807 5.334 4.527 -0.000 0.000 0.316 102 F C -1.702 173.933 175.800 -0.276 0.000 1.164 102 F CA -1.546 56.332 58.000 -0.204 0.000 0.924 102 F CB 0.700 39.532 39.000 -0.280 0.000 1.348 102 F HN 0.302 nan 8.300 nan 0.000 0.467 103 A N 0.543 123.325 122.820 -0.064 0.000 2.337 103 A HA 0.706 5.026 4.320 -0.000 0.000 0.329 103 A C -1.125 176.381 177.584 -0.132 0.000 1.146 103 A CA -0.750 51.060 52.037 -0.378 0.000 0.800 103 A CB 0.867 19.173 19.000 -1.156 0.000 1.220 103 A HN 0.762 nan 8.150 nan 0.000 0.472 104 E N 1.592 121.593 120.200 -0.332 0.000 2.166 104 E HA 0.584 4.934 4.350 -0.000 0.000 0.275 104 E C -0.434 175.970 176.600 -0.327 0.000 0.941 104 E CA -0.797 55.450 56.400 -0.254 0.000 0.784 104 E CB 1.778 31.285 29.700 -0.322 0.000 1.115 104 E HN 0.621 nan 8.360 nan 0.000 0.399 105 A N 2.363 125.112 122.820 -0.118 0.000 2.269 105 A HA 0.243 4.563 4.320 -0.000 0.000 0.302 105 A C 1.030 178.581 177.584 -0.055 0.000 1.266 105 A CA -0.506 51.469 52.037 -0.103 0.000 0.894 105 A CB 0.328 19.289 19.000 -0.064 0.000 1.147 105 A HN 0.776 nan 8.150 nan 0.000 0.537 106 T N -0.664 113.869 114.554 -0.035 0.000 3.081 106 T HA 0.229 4.579 4.350 -0.000 0.000 0.255 106 T C 0.654 175.363 174.700 0.016 0.000 1.113 106 T CA 0.863 62.982 62.100 0.032 0.000 1.082 106 T CB -0.069 68.864 68.868 0.109 0.000 0.939 106 T HN 0.414 nan 8.240 nan 0.000 0.506 107 S N 0.415 116.105 115.700 -0.016 0.000 2.546 107 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 107 S C -1.555 173.004 174.600 -0.069 0.000 1.121 107 S CA -0.888 57.291 58.200 -0.035 0.000 0.887 107 S CB 2.276 65.469 63.200 -0.013 0.000 1.094 107 S HN 0.451 nan 8.310 nan 0.000 0.474 108 E N 2.343 122.501 120.200 -0.068 0.000 2.274 108 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 108 E C -1.892 174.692 176.600 -0.026 0.000 0.891 108 E CA -1.885 54.484 56.400 -0.052 0.000 0.784 108 E CB 1.833 31.508 29.700 -0.043 0.000 1.225 108 E HN 0.299 nan 8.360 nan 0.000 0.412 109 P HA -0.288 nan 4.420 nan 0.000 0.219 109 P C 0.747 178.027 177.300 -0.033 0.000 1.153 109 P CA 2.191 65.290 63.100 -0.001 0.000 0.865 109 P CB 0.450 32.163 31.700 0.022 0.000 0.788 110 G N -1.271 107.504 108.800 -0.042 0.000 2.456 110 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 110 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 110 G C 0.395 175.213 174.900 -0.136 0.000 1.193 110 G CA -0.191 44.848 45.100 -0.103 0.000 1.220 110 G HN 0.240 nan 8.290 nan 0.000 0.565 111 L N 0.073 121.188 121.223 -0.180 0.000 2.476 111 L HA -0.384 3.956 4.340 -0.000 0.000 0.245 111 L C 3.101 179.873 176.870 -0.165 0.000 1.272 111 L CA 3.645 58.370 54.840 -0.192 0.000 0.790 111 L CB -1.586 40.435 42.059 -0.064 0.000 1.077 111 L HN 0.906 nan 8.230 nan 0.000 0.406 112 T N -0.891 113.560 114.554 -0.173 0.000 2.693 112 T HA -0.296 4.054 4.350 -0.000 0.000 0.263 112 T C 1.229 175.591 174.700 -0.562 0.000 1.046 112 T CA 2.617 64.485 62.100 -0.386 0.000 1.160 112 T CB -0.408 68.092 68.868 -0.613 0.000 0.853 112 T HN 0.281 nan 8.240 nan 0.000 0.462 113 F N -0.121 119.797 119.950 -0.053 0.000 2.712 113 F HA 0.561 5.088 4.527 -0.000 0.000 0.297 113 F C 2.250 177.950 175.800 -0.166 0.000 1.114 113 F CA -0.291 57.639 58.000 -0.117 0.000 1.305 113 F CB -0.776 38.154 39.000 -0.117 0.000 1.086 113 F HN 0.095 nan 8.300 nan 0.000 0.599 114 A N 0.783 123.607 122.820 0.007 0.000 1.859 114 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 114 A C 2.120 179.790 177.584 0.143 0.000 1.209 114 A CA 1.945 53.983 52.037 0.001 0.000 0.639 114 A CB -1.524 17.303 19.000 -0.288 0.000 0.835 114 A HN 0.384 nan 8.150 nan 0.000 0.450 115 F N 0.822 120.812 119.950 0.067 0.000 2.192 115 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 115 F C 1.977 177.804 175.800 0.045 0.000 1.079 115 F CA -0.266 57.768 58.000 0.057 0.000 1.303 115 F CB -0.663 38.371 39.000 0.057 0.000 1.024 115 F HN 0.373 nan 8.300 nan 0.000 0.494 116 G N 0.424 109.314 108.800 0.149 0.000 2.562 116 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.233 116 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.233 116 G C 0.576 175.430 174.900 -0.077 0.000 1.266 116 G CA -0.386 44.673 45.100 -0.070 0.000 0.852 116 G HN 0.197 nan 8.290 nan 0.000 0.581 117 K N 0.430 120.807 120.400 -0.038 0.000 2.387 117 K HA 0.139 4.458 4.320 -0.000 0.000 0.198 117 K C -0.174 176.299 176.600 -0.211 0.000 1.022 117 K CA 0.002 56.210 56.287 -0.131 0.000 1.128 117 K CB 0.089 32.405 32.500 -0.307 0.000 0.853 117 K HN 0.529 nan 8.250 nan 0.000 0.523 118 F N -2.094 117.755 119.950 -0.168 0.000 2.538 118 F HA 0.445 4.972 4.527 -0.000 0.000 0.325 118 F C 0.558 176.198 175.800 -0.267 0.000 1.066 118 F CA -1.100 56.716 58.000 -0.307 0.000 0.946 118 F CB 0.956 39.868 39.000 -0.147 0.000 1.199 118 F HN -0.269 nan 8.300 nan 0.000 0.473 119 D N 1.085 121.392 120.400 -0.155 0.000 2.201 119 D HA 0.221 4.861 4.640 -0.000 0.000 0.209 119 D C 0.823 176.921 176.300 -0.338 0.000 0.961 119 D CA 1.097 54.973 54.000 -0.207 0.000 0.861 119 D CB 0.486 41.304 40.800 0.029 0.000 0.997 119 D HN 0.779 nan 8.370 nan 0.000 0.486 120 G N -0.194 108.424 108.800 -0.303 0.000 2.975 120 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 120 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 120 G C -1.402 173.113 174.900 -0.642 0.000 1.334 120 G CA -0.395 44.185 45.100 -0.868 0.000 0.843 120 G HN -0.077 nan 8.290 nan 0.000 0.548 121 I N 0.659 120.614 120.570 -1.025 0.000 2.499 121 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 121 I C -1.000 174.943 176.117 -0.289 0.000 1.048 121 I CA -0.512 60.523 61.300 -0.441 0.000 1.062 121 I CB 1.550 39.535 38.000 -0.026 0.000 1.238 121 I HN 0.346 nan 8.210 nan 0.000 0.426 122 L N 5.465 126.615 121.223 -0.121 0.000 2.301 122 L HA 0.594 4.933 4.340 -0.000 0.000 0.278 122 L C 0.726 177.612 176.870 0.026 0.000 1.022 122 L CA -0.331 54.477 54.840 -0.054 0.000 0.854 122 L CB 1.079 43.111 42.059 -0.045 0.000 1.226 122 L HN 0.782 nan 8.230 nan 0.000 0.429 123 G N 4.138 112.987 108.800 0.081 0.000 2.414 123 G HA2 0.225 4.185 3.960 -0.000 0.000 0.236 123 G HA3 0.225 4.185 3.960 -0.000 0.000 0.236 123 G C 0.292 175.252 174.900 0.100 0.000 1.293 123 G CA -0.261 44.914 45.100 0.125 0.000 0.869 123 G HN 0.746 nan 8.290 nan 0.000 0.556 124 L N 1.936 123.229 121.223 0.116 0.000 3.217 124 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 124 L C 1.574 178.693 176.870 0.414 0.000 1.202 124 L CA -0.134 54.750 54.840 0.075 0.000 1.027 124 L CB 0.356 42.263 42.059 -0.253 0.000 1.427 124 L HN 0.690 nan 8.230 nan 0.000 0.600 125 G N -0.929 108.108 108.800 0.396 0.000 2.563 125 G HA2 0.219 4.179 3.960 -0.000 0.000 0.283 125 G HA3 0.219 4.179 3.960 -0.000 0.000 0.283 125 G C -0.819 174.212 174.900 0.218 0.000 1.309 125 G CA -0.277 45.051 45.100 0.380 0.000 1.022 125 G HN -0.100 nan 8.290 nan 0.000 0.501 126 Y N -0.210 120.068 120.300 -0.036 0.000 2.607 126 Y HA 0.033 4.583 4.550 -0.000 0.000 0.348 126 Y C 1.974 177.869 175.900 -0.008 0.000 1.261 126 Y CA 0.914 59.030 58.100 0.027 0.000 1.480 126 Y CB 0.672 39.021 38.460 -0.185 0.000 1.358 126 Y HN 0.733 nan 8.280 nan 0.000 0.630 127 D N -2.250 118.135 120.400 -0.024 0.000 2.269 127 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 127 D C 1.749 177.981 176.300 -0.114 0.000 0.963 127 D CA 1.341 55.198 54.000 -0.239 0.000 0.864 127 D CB -0.693 39.758 40.800 -0.580 0.000 0.936 127 D HN 0.675 nan 8.370 nan 0.000 0.505 128 T N 0.757 115.277 114.554 -0.057 0.000 2.680 128 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 128 T C 1.943 176.574 174.700 -0.116 0.000 1.033 128 T CA 1.743 63.790 62.100 -0.088 0.000 1.152 128 T CB -0.985 67.816 68.868 -0.112 0.000 0.859 128 T HN 0.610 nan 8.240 nan 0.000 0.452 129 I N -0.442 120.051 120.570 -0.129 0.000 3.928 129 I HA 0.405 4.575 4.170 -0.000 0.000 0.335 129 I C 0.810 176.879 176.117 -0.082 0.000 1.325 129 I CA -0.672 60.537 61.300 -0.152 0.000 1.107 129 I CB 0.014 37.840 38.000 -0.289 0.000 1.014 129 I HN 0.100 nan 8.210 nan 0.000 0.400 130 S N 2.062 117.734 115.700 -0.047 0.000 2.498 130 S HA 0.250 4.720 4.470 -0.000 0.000 0.281 130 S C 0.281 174.878 174.600 -0.005 0.000 1.265 130 S CA -0.378 57.825 58.200 0.006 0.000 1.071 130 S CB 0.432 63.629 63.200 -0.005 0.000 0.894 130 S HN 0.216 nan 8.310 nan 0.000 0.491 131 V N 5.563 125.487 119.914 0.017 0.000 2.763 131 V HA 0.071 4.190 4.120 -0.000 0.000 0.306 131 V C 0.621 176.723 176.094 0.014 0.000 1.059 131 V CA 0.385 62.647 62.300 -0.064 0.000 1.138 131 V CB 0.178 31.845 31.823 -0.259 0.000 0.940 131 V HN 1.077 nan 8.190 nan 0.000 0.489 132 D N 2.086 122.464 120.400 -0.037 0.000 2.811 132 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 132 D C 0.739 177.049 176.300 0.016 0.000 1.157 132 D CA 1.067 55.074 54.000 0.012 0.000 0.716 132 D CB -1.178 39.679 40.800 0.096 0.000 1.077 132 D HN 0.803 nan 8.370 nan 0.000 0.428 133 K N -1.704 118.688 120.400 -0.012 0.000 3.010 133 K HA -0.214 4.106 4.320 -0.000 0.000 0.255 133 K C -0.465 176.122 176.600 -0.023 0.000 0.929 133 K CA 0.713 56.981 56.287 -0.032 0.000 0.687 133 K CB -0.886 31.588 32.500 -0.042 0.000 1.304 133 K HN 0.358 nan 8.250 nan 0.000 0.479 134 V N 0.912 120.834 119.914 0.014 0.000 2.470 134 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 134 V C 0.880 176.972 176.094 -0.003 0.000 1.040 134 V CA -0.786 61.526 62.300 0.020 0.000 1.008 134 V CB 1.325 33.191 31.823 0.071 0.000 0.990 134 V HN 0.053 nan 8.190 nan 0.000 0.477 135 V N 8.600 128.502 119.914 -0.020 0.000 2.452 135 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 135 V C -1.881 174.248 176.094 0.058 0.000 0.995 135 V CA -0.805 61.480 62.300 -0.025 0.000 1.116 135 V CB 0.015 31.837 31.823 -0.002 0.000 0.954 135 V HN 0.795 nan 8.190 nan 0.000 0.473 136 P HA 0.135 nan 4.420 nan 0.000 0.268 136 P C -1.932 175.513 177.300 0.241 0.000 1.205 136 P CA -1.171 62.075 63.100 0.243 0.000 0.771 136 P CB 0.227 32.183 31.700 0.427 0.000 0.858 137 P HA -0.260 nan 4.420 nan 0.000 0.218 137 P C 1.261 178.542 177.300 -0.031 0.000 1.165 137 P CA 1.474 64.580 63.100 0.010 0.000 0.922 137 P CB -0.413 31.258 31.700 -0.050 0.000 0.794 138 F N -1.978 117.875 119.950 -0.162 0.000 2.202 138 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 138 F C 2.078 177.762 175.800 -0.194 0.000 1.082 138 F CA 1.390 59.241 58.000 -0.249 0.000 1.313 138 F CB -0.846 38.011 39.000 -0.240 0.000 1.024 138 F HN -0.065 nan 8.300 nan 0.000 0.495 139 Y N 0.443 120.746 120.300 0.005 0.000 2.133 139 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 139 Y C 2.504 178.335 175.900 -0.115 0.000 1.134 139 Y CA 1.844 59.922 58.100 -0.037 0.000 1.133 139 Y CB -0.872 37.609 38.460 0.035 0.000 0.987 139 Y HN 0.005 nan 8.280 nan 0.000 0.502 140 N N 0.105 118.836 118.700 0.051 0.000 2.104 140 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 140 N C 1.969 177.417 175.510 -0.103 0.000 1.024 140 N CA 1.367 54.408 53.050 -0.016 0.000 0.853 140 N CB -0.686 37.793 38.487 -0.014 0.000 1.008 140 N HN 0.390 nan 8.380 nan 0.000 0.424 141 A N 1.549 124.248 122.820 -0.202 0.000 1.908 141 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 141 A C 2.350 179.788 177.584 -0.243 0.000 1.181 141 A CA 0.976 52.863 52.037 -0.249 0.000 0.627 141 A CB -0.594 18.185 19.000 -0.368 0.000 0.818 141 A HN 0.207 nan 8.150 nan 0.000 0.445 142 I N -0.985 119.389 120.570 -0.326 0.000 2.163 142 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 142 I C 2.742 178.798 176.117 -0.103 0.000 1.081 142 I CA 1.744 62.906 61.300 -0.230 0.000 1.353 142 I CB -0.575 37.276 38.000 -0.247 0.000 1.054 142 I HN 0.540 nan 8.210 nan 0.000 0.407 143 Q N 1.765 121.525 119.800 -0.068 0.000 1.978 143 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 143 Q C 1.574 177.558 176.000 -0.027 0.000 1.013 143 Q CA 1.984 57.774 55.803 -0.021 0.000 0.869 143 Q CB -0.372 28.365 28.738 -0.001 0.000 0.953 143 Q HN 0.442 nan 8.270 nan 0.000 0.415 144 Q N 0.993 120.771 119.800 -0.038 0.000 2.271 144 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 144 Q C -0.887 175.095 176.000 -0.031 0.000 0.860 144 Q CA 0.471 56.255 55.803 -0.031 0.000 0.991 144 Q CB -0.368 28.349 28.738 -0.035 0.000 1.232 144 Q HN 0.422 nan 8.270 nan 0.000 0.410 145 D N -0.264 120.120 120.400 -0.026 0.000 2.764 145 D HA -0.231 4.409 4.640 -0.000 0.000 0.225 145 D C -0.026 176.268 176.300 -0.010 0.000 1.190 145 D CA 0.645 54.636 54.000 -0.015 0.000 0.612 145 D CB -0.458 40.341 40.800 -0.002 0.000 1.024 145 D HN 0.470 nan 8.370 nan 0.000 0.411 146 L N -1.048 120.158 121.223 -0.030 0.000 2.558 146 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 146 L C 0.626 177.527 176.870 0.053 0.000 1.128 146 L CA 0.402 55.237 54.840 -0.009 0.000 0.868 146 L CB 0.127 42.153 42.059 -0.056 0.000 1.006 146 L HN 0.150 nan 8.230 nan 0.000 0.454 147 L N -1.776 119.465 121.223 0.030 0.000 2.381 147 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 147 L C 0.254 177.164 176.870 0.066 0.000 0.997 147 L CA -0.855 54.035 54.840 0.082 0.000 0.818 147 L CB 1.721 43.809 42.059 0.048 0.000 1.310 147 L HN -0.180 nan 8.230 nan 0.000 0.416 148 D N 0.607 121.052 120.400 0.074 0.000 2.084 148 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 148 D C 0.189 176.527 176.300 0.063 0.000 0.985 148 D CA 1.554 55.587 54.000 0.055 0.000 0.826 148 D CB 0.342 41.167 40.800 0.041 0.000 0.978 148 D HN 0.552 nan 8.370 nan 0.000 0.456 149 E N 0.192 120.446 120.200 0.090 0.000 2.202 149 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 149 E C -0.308 176.391 176.600 0.164 0.000 0.951 149 E CA -0.586 55.882 56.400 0.113 0.000 0.813 149 E CB 1.858 31.632 29.700 0.124 0.000 1.151 149 E HN -0.136 nan 8.360 nan 0.000 0.398 150 K N 3.422 123.920 120.400 0.163 0.000 2.307 150 K HA 0.139 4.459 4.320 -0.000 0.000 0.240 150 K C -0.453 176.401 176.600 0.425 0.000 1.214 150 K CA -0.014 56.413 56.287 0.233 0.000 1.149 150 K CB -0.302 32.292 32.500 0.157 0.000 1.668 150 K HN 0.465 nan 8.250 nan 0.000 0.314 151 R N 0.358 121.246 120.500 0.646 0.000 2.833 151 R HA 0.232 4.572 4.340 -0.000 0.000 0.259 151 R C -1.414 175.091 176.300 0.341 0.000 1.047 151 R CA -0.953 55.361 56.100 0.357 0.000 0.916 151 R CB 0.325 30.711 30.300 0.144 0.000 1.259 151 R HN 0.091 nan 8.270 nan 0.000 0.482 152 F N 0.109 120.030 119.950 -0.049 0.000 2.618 152 F HA 1.014 5.541 4.527 -0.000 0.000 0.332 152 F C -0.910 174.899 175.800 0.015 0.000 1.061 152 F CA -0.922 57.075 58.000 -0.004 0.000 0.974 152 F CB 1.931 40.887 39.000 -0.074 0.000 1.310 152 F HN 0.895 nan 8.300 nan 0.000 0.491 153 A N 0.873 123.810 122.820 0.195 0.000 2.594 153 A HA 0.788 5.108 4.320 -0.000 0.000 0.295 153 A C -2.223 175.380 177.584 0.033 0.000 1.071 153 A CA -0.573 51.526 52.037 0.102 0.000 0.685 153 A CB 1.077 20.100 19.000 0.039 0.000 1.285 153 A HN 0.652 nan 8.150 nan 0.000 0.405 154 F N 0.326 120.081 119.950 -0.326 0.000 2.546 154 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 154 F C -0.628 174.929 175.800 -0.404 0.000 1.076 154 F CA -0.372 57.458 58.000 -0.283 0.000 0.928 154 F CB 2.215 41.077 39.000 -0.230 0.000 1.189 154 F HN 0.596 nan 8.300 nan 0.000 0.465 155 Y N 3.902 124.233 120.300 0.052 0.000 2.354 155 Y HA 0.692 5.242 4.550 -0.000 0.000 0.330 155 Y C -2.029 173.930 175.900 0.099 0.000 1.011 155 Y CA -1.327 56.899 58.100 0.210 0.000 1.099 155 Y CB 1.059 39.756 38.460 0.395 0.000 1.179 155 Y HN 0.462 nan 8.280 nan 0.000 0.442 156 L N 6.078 126.808 121.223 -0.821 0.000 2.329 156 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 156 L C 0.690 177.092 176.870 -0.781 0.000 1.014 156 L CA -1.150 53.262 54.840 -0.714 0.000 0.814 156 L CB 1.837 43.496 42.059 -0.667 0.000 1.257 156 L HN 0.915 nan 8.230 nan 0.000 0.424 157 G N 0.331 108.989 108.800 -0.236 0.000 2.476 157 G HA2 0.258 4.218 3.960 -0.000 0.000 0.269 157 G HA3 0.258 4.218 3.960 -0.000 0.000 0.269 157 G C -1.129 173.823 174.900 0.087 0.000 1.195 157 G CA -0.149 44.923 45.100 -0.047 0.000 0.843 157 G HN 0.590 nan 8.290 nan 0.000 0.545 158 D N 0.415 120.845 120.400 0.049 0.000 2.462 158 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 158 D C 1.813 178.120 176.300 0.011 0.000 1.122 158 D CA -0.229 53.796 54.000 0.041 0.000 0.864 158 D CB 1.335 42.150 40.800 0.026 0.000 1.098 158 D HN 0.339 nan 8.370 nan 0.000 0.541 159 T N 0.148 114.693 114.554 -0.015 0.000 2.737 159 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 159 T C 1.606 176.288 174.700 -0.030 0.000 1.040 159 T CA 1.511 63.588 62.100 -0.038 0.000 1.142 159 T CB -0.265 68.561 68.868 -0.071 0.000 0.861 159 T HN 0.283 nan 8.240 nan 0.000 0.456 160 S N 1.491 117.173 115.700 -0.029 0.000 3.054 160 S HA 0.071 4.540 4.470 -0.000 0.000 0.243 160 S C 0.242 174.815 174.600 -0.045 0.000 1.013 160 S CA -0.399 57.776 58.200 -0.042 0.000 1.119 160 S CB -0.716 62.453 63.200 -0.051 0.000 0.838 160 S HN 0.484 nan 8.310 nan 0.000 0.505 161 K N 1.776 122.160 120.400 -0.026 0.000 2.992 161 K HA 0.118 4.438 4.320 -0.000 0.000 0.178 161 K C -1.361 175.231 176.600 -0.012 0.000 1.122 161 K CA -0.472 55.803 56.287 -0.020 0.000 0.926 161 K CB 0.570 33.071 32.500 0.001 0.000 1.121 161 K HN 0.149 nan 8.250 nan 0.000 0.610 162 D N 3.099 123.487 120.400 -0.021 0.000 6.435 162 D HA -0.144 4.495 4.640 -0.000 0.000 0.244 162 D C 0.542 176.839 176.300 -0.005 0.000 1.568 162 D CA 1.552 55.542 54.000 -0.015 0.000 1.065 162 D CB -0.572 40.217 40.800 -0.018 0.000 1.497 162 D HN 0.519 nan 8.370 nan 0.000 0.866 163 T N 0.886 115.438 114.554 -0.003 0.000 0.763 163 T HA -0.295 4.055 4.350 -0.000 0.000 0.754 163 T C 0.740 175.451 174.700 0.020 0.000 0.992 163 T CA 1.446 63.550 62.100 0.006 0.000 3.945 163 T CB 0.113 68.980 68.868 -0.002 0.000 2.228 163 T HN 0.676 nan 8.240 nan 0.000 0.395 164 E N 3.045 123.269 120.200 0.041 0.000 2.660 164 E HA 0.256 4.606 4.350 -0.000 0.000 0.216 164 E C 0.754 177.402 176.600 0.080 0.000 0.986 164 E CA 0.082 56.516 56.400 0.057 0.000 1.037 164 E CB -0.114 29.626 29.700 0.067 0.000 1.041 164 E HN 1.067 nan 8.360 nan 0.000 0.480 165 N N -2.337 116.403 118.700 0.066 0.000 2.861 165 N HA -0.151 4.589 4.740 -0.000 0.000 0.152 165 N C 1.116 176.661 175.510 0.058 0.000 1.361 165 N CA 0.804 53.894 53.050 0.067 0.000 1.939 165 N CB -1.292 37.250 38.487 0.092 0.000 1.138 165 N HN 0.442 nan 8.380 nan 0.000 0.781 166 G N -0.564 108.267 108.800 0.051 0.000 2.729 166 G HA2 0.301 4.261 3.960 -0.000 0.000 0.216 166 G HA3 0.301 4.261 3.960 -0.000 0.000 0.216 166 G C 1.209 176.191 174.900 0.138 0.000 1.252 166 G CA 0.847 45.964 45.100 0.028 0.000 0.751 166 G HN 1.847 nan 8.290 nan 0.000 0.527 167 G N -0.764 108.115 108.800 0.131 0.000 2.325 167 G HA2 0.538 4.498 3.960 -0.000 0.000 0.285 167 G HA3 0.538 4.498 3.960 -0.000 0.000 0.285 167 G C -1.200 173.811 174.900 0.185 0.000 1.303 167 G CA 0.684 45.870 45.100 0.144 0.000 0.970 167 G HN 1.343 nan 8.290 nan 0.000 0.490 168 E N -0.744 119.588 120.200 0.220 0.000 2.343 168 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 168 E C -0.309 176.207 176.600 -0.139 0.000 0.910 168 E CA -0.415 56.021 56.400 0.060 0.000 0.757 168 E CB 1.951 31.725 29.700 0.123 0.000 1.218 168 E HN 1.379 nan 8.360 nan 0.000 0.435 169 A N 1.962 124.525 122.820 -0.429 0.000 2.299 169 A HA 0.804 5.124 4.320 -0.000 0.000 0.332 169 A C -0.830 176.435 177.584 -0.531 0.000 1.131 169 A CA -0.472 51.042 52.037 -0.871 0.000 0.844 169 A CB 1.860 19.964 19.000 -1.493 0.000 1.251 169 A HN 0.499 nan 8.150 nan 0.000 0.486 170 T N 1.197 115.464 114.554 -0.479 0.000 3.011 170 T HA 0.516 4.866 4.350 -0.000 0.000 0.303 170 T C -1.354 173.262 174.700 -0.141 0.000 0.997 170 T CA -0.050 61.921 62.100 -0.214 0.000 1.007 170 T CB 0.293 69.173 68.868 0.020 0.000 1.017 170 T HN 0.320 nan 8.240 nan 0.000 0.443 171 F N 1.817 121.866 119.950 0.164 0.000 2.408 171 F HA 0.582 5.109 4.527 -0.000 0.000 0.344 171 F C 1.415 177.375 175.800 0.267 0.000 1.112 171 F CA -0.550 57.629 58.000 0.299 0.000 1.096 171 F CB 1.243 40.417 39.000 0.290 0.000 1.129 171 F HN 0.898 nan 8.300 nan 0.000 0.486 172 G N 1.579 110.715 108.800 0.560 0.000 2.160 172 G HA2 0.247 4.207 3.960 -0.000 0.000 0.244 172 G HA3 0.247 4.207 3.960 -0.000 0.000 0.244 172 G C 0.201 175.213 174.900 0.187 0.000 1.022 172 G CA 0.025 45.316 45.100 0.319 0.000 0.741 172 G HN 1.593 nan 8.290 nan 0.000 0.508 173 G N -1.284 107.643 108.800 0.212 0.000 2.337 173 G HA2 0.564 4.524 3.960 -0.000 0.000 0.298 173 G HA3 0.564 4.524 3.960 -0.000 0.000 0.298 173 G C -0.389 174.615 174.900 0.174 0.000 1.335 173 G CA -0.191 45.002 45.100 0.154 0.000 0.875 173 G HN 1.614 nan 8.290 nan 0.000 0.579 174 I N -2.391 118.293 120.570 0.191 0.000 3.076 174 I HA 0.917 5.087 4.170 -0.000 0.000 0.313 174 I C -0.980 175.256 176.117 0.199 0.000 1.053 174 I CA -0.919 60.548 61.300 0.279 0.000 1.048 174 I CB 2.480 40.714 38.000 0.389 0.000 1.264 174 I HN 0.414 nan 8.210 nan 0.000 0.498 175 D N 1.719 122.244 120.400 0.208 0.000 2.412 175 D HA 0.169 4.809 4.640 -0.000 0.000 0.276 175 D C 0.657 176.829 176.300 -0.213 0.000 1.196 175 D CA -0.305 53.701 54.000 0.009 0.000 0.905 175 D CB 0.684 41.496 40.800 0.020 0.000 1.081 175 D HN 0.541 nan 8.370 nan 0.000 0.502 176 E N 0.841 120.885 120.200 -0.261 0.000 2.355 176 E HA -0.257 4.093 4.350 -0.000 0.000 0.209 176 E C 1.545 177.670 176.600 -0.791 0.000 1.050 176 E CA 1.439 57.480 56.400 -0.600 0.000 0.843 176 E CB -0.033 29.474 29.700 -0.321 0.000 0.742 176 E HN 0.628 nan 8.360 nan 0.000 0.489 177 S N 0.047 115.437 115.700 -0.515 0.000 2.436 177 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 177 S C 1.439 175.736 174.600 -0.504 0.000 1.014 177 S CA 0.397 58.336 58.200 -0.434 0.000 0.950 177 S CB 0.132 63.161 63.200 -0.285 0.000 0.784 177 S HN -0.015 nan 8.310 nan 0.000 0.504 178 K N 1.742 121.780 120.400 -0.602 0.000 2.546 178 K HA 0.292 4.612 4.320 -0.000 0.000 0.198 178 K C -0.348 176.014 176.600 -0.397 0.000 1.028 178 K CA -0.079 55.855 56.287 -0.590 0.000 1.150 178 K CB -1.055 31.114 32.500 -0.552 0.000 0.876 178 K HN 0.761 nan 8.250 nan 0.000 0.508 179 F N -1.732 117.966 119.950 -0.421 0.000 2.714 179 F HA 0.318 4.845 4.527 -0.000 0.000 0.313 179 F C -0.717 174.978 175.800 -0.175 0.000 1.104 179 F CA -1.808 56.030 58.000 -0.270 0.000 1.005 179 F CB 0.607 39.430 39.000 -0.295 0.000 1.268 179 F HN -0.194 nan 8.300 nan 0.000 0.449 180 K N 2.040 122.495 120.400 0.092 0.000 2.520 180 K HA 0.872 5.192 4.320 -0.000 0.000 0.256 180 K C 0.592 177.304 176.600 0.187 0.000 1.033 180 K CA -0.579 55.739 56.287 0.052 0.000 1.007 180 K CB 0.416 32.922 32.500 0.009 0.000 1.330 180 K HN 1.777 nan 8.250 nan 0.000 0.507 181 G N 0.530 109.396 108.800 0.110 0.000 2.682 181 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 181 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 181 G C -1.114 173.878 174.900 0.153 0.000 1.333 181 G CA 0.336 45.505 45.100 0.116 0.000 0.904 181 G HN 0.761 nan 8.290 nan 0.000 0.569 182 D N -0.928 119.535 120.400 0.105 0.000 2.466 182 D HA 0.670 5.310 4.640 -0.000 0.000 0.262 182 D C 0.577 176.881 176.300 0.006 0.000 1.177 182 D CA -0.278 53.774 54.000 0.087 0.000 1.035 182 D CB 0.922 41.764 40.800 0.069 0.000 1.105 182 D HN 0.538 nan 8.370 nan 0.000 0.551 183 I N 0.144 120.674 120.570 -0.067 0.000 2.404 183 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 183 I C -0.263 175.628 176.117 -0.376 0.000 0.992 183 I CA -0.457 60.649 61.300 -0.323 0.000 1.149 183 I CB 1.901 39.586 38.000 -0.525 0.000 1.315 183 I HN 0.107 nan 8.210 nan 0.000 0.446 184 T N 4.717 119.023 114.554 -0.414 0.000 2.744 184 T HA 0.300 4.650 4.350 -0.000 0.000 0.291 184 T C -0.823 173.576 174.700 -0.502 0.000 0.957 184 T CA -0.290 61.572 62.100 -0.397 0.000 1.002 184 T CB 0.226 68.882 68.868 -0.353 0.000 0.919 184 T HN 0.272 nan 8.240 nan 0.000 0.468 185 W N 3.270 124.486 121.300 -0.140 0.000 2.376 185 W HA 0.597 5.256 4.660 -0.000 0.000 0.322 185 W C -0.317 176.197 176.519 -0.009 0.000 1.160 185 W CA -0.946 56.359 57.345 -0.067 0.000 1.218 185 W CB 0.672 30.123 29.460 -0.015 0.000 1.205 185 W HN 0.328 nan 8.180 nan 0.000 0.559 186 L N 4.933 126.315 121.223 0.264 0.000 2.377 186 L HA 0.360 4.700 4.340 -0.000 0.000 0.270 186 L C -2.404 174.602 176.870 0.226 0.000 0.991 186 L CA -2.263 52.717 54.840 0.232 0.000 0.851 186 L CB 1.299 43.446 42.059 0.146 0.000 1.218 186 L HN 0.022 nan 8.230 nan 0.000 0.420 187 P HA 0.004 nan 4.420 nan 0.000 0.268 187 P C -0.054 177.329 177.300 0.139 0.000 1.204 187 P CA -0.113 63.089 63.100 0.169 0.000 0.768 187 P CB 0.768 32.551 31.700 0.138 0.000 0.842 188 V N 5.026 125.018 119.914 0.131 0.000 2.617 188 V HA -0.058 4.062 4.120 -0.000 0.000 0.304 188 V C 2.030 178.132 176.094 0.013 0.000 1.040 188 V CA 0.620 62.964 62.300 0.074 0.000 1.149 188 V CB 0.161 32.000 31.823 0.027 0.000 0.914 188 V HN 0.626 nan 8.190 nan 0.000 0.487 189 R N 3.742 124.245 120.500 0.005 0.000 2.127 189 R HA 0.121 4.460 4.340 -0.000 0.000 0.217 189 R C 0.888 177.156 176.300 -0.053 0.000 1.074 189 R CA 0.644 56.746 56.100 0.004 0.000 0.991 189 R CB 0.266 30.589 30.300 0.039 0.000 0.895 189 R HN 0.656 nan 8.270 nan 0.000 0.450 190 R N 0.758 121.186 120.500 -0.119 0.000 2.560 190 R HA 0.128 4.467 4.340 -0.000 0.000 0.267 190 R C -1.664 174.411 176.300 -0.376 0.000 1.150 190 R CA -0.473 55.515 56.100 -0.187 0.000 0.997 190 R CB 1.340 31.577 30.300 -0.105 0.000 1.250 190 R HN -0.034 nan 8.270 nan 0.000 0.433 191 K N 3.080 123.127 120.400 -0.589 0.000 2.220 191 K HA 0.396 4.715 4.320 -0.000 0.000 0.283 191 K C 0.101 176.189 176.600 -0.854 0.000 1.098 191 K CA 0.276 55.804 56.287 -1.264 0.000 0.928 191 K CB 1.271 32.960 32.500 -1.351 0.000 1.214 191 K HN 0.672 nan 8.250 nan 0.000 0.442 192 A N 2.816 125.245 122.820 -0.652 0.000 1.868 192 A HA 0.145 4.465 4.320 -0.000 0.000 0.132 192 A C -0.823 176.513 177.584 -0.412 0.000 1.440 192 A CA -0.326 51.421 52.037 -0.483 0.000 2.235 192 A CB -0.082 18.549 19.000 -0.615 0.000 2.253 192 A HN 0.416 nan 8.150 nan 0.000 1.206 193 Y N -1.169 119.077 120.300 -0.089 0.000 2.408 193 Y HA 0.458 5.008 4.550 -0.000 0.000 0.324 193 Y C -0.265 175.622 175.900 -0.022 0.000 1.302 193 Y CA -0.558 57.539 58.100 -0.006 0.000 1.384 193 Y CB 0.303 38.741 38.460 -0.037 0.000 1.367 193 Y HN 0.448 nan 8.280 nan 0.000 0.525 194 W N 1.625 123.105 121.300 0.300 0.000 1.606 194 W HA 0.252 4.912 4.660 -0.000 0.000 0.455 194 W C -0.001 176.568 176.519 0.085 0.000 0.711 194 W CA -0.406 57.093 57.345 0.256 0.000 1.876 194 W CB -0.293 29.345 29.460 0.297 0.000 1.776 194 W HN 0.371 nan 8.180 nan 0.000 0.229 195 E N 2.010 122.294 120.200 0.140 0.000 2.223 195 E HA 0.293 4.643 4.350 -0.000 0.000 0.282 195 E C -0.038 176.567 176.600 0.008 0.000 1.046 195 E CA -0.385 56.038 56.400 0.038 0.000 0.857 195 E CB 0.766 30.488 29.700 0.037 0.000 1.055 195 E HN 0.201 nan 8.360 nan 0.000 0.409 196 V N 1.276 121.152 119.914 -0.063 0.000 3.096 196 V HA 0.496 4.616 4.120 -0.000 0.000 0.319 196 V C -0.406 175.742 176.094 0.091 0.000 1.103 196 V CA -1.168 61.120 62.300 -0.018 0.000 1.016 196 V CB 1.547 33.276 31.823 -0.158 0.000 1.090 196 V HN 0.581 nan 8.190 nan 0.000 0.449 197 K N 2.006 122.527 120.400 0.200 0.000 2.363 197 K HA 0.268 4.588 4.320 -0.000 0.000 0.289 197 K C -0.911 175.981 176.600 0.487 0.000 1.063 197 K CA -0.092 56.366 56.287 0.284 0.000 0.967 197 K CB 0.208 32.855 32.500 0.245 0.000 0.987 197 K HN 0.610 nan 8.250 nan 0.000 0.473 198 F N 4.492 124.614 119.950 0.287 0.000 2.451 198 F HA 0.110 4.637 4.527 -0.000 0.000 0.356 198 F C 0.305 176.227 175.800 0.202 0.000 1.178 198 F CA -0.992 57.236 58.000 0.379 0.000 1.210 198 F CB -0.098 39.105 39.000 0.339 0.000 1.504 198 F HN 0.532 nan 8.300 nan 0.000 0.598 199 E N 2.605 122.979 120.200 0.291 0.000 2.474 199 E HA 0.339 4.689 4.350 -0.000 0.000 0.195 199 E C 0.806 177.335 176.600 -0.118 0.000 1.039 199 E CA 0.006 56.428 56.400 0.038 0.000 0.881 199 E CB 0.427 30.189 29.700 0.103 0.000 0.970 199 E HN 0.649 nan 8.360 nan 0.000 0.486 200 G N 1.145 109.809 108.800 -0.226 0.000 2.411 200 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 200 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 200 G C -1.939 172.713 174.900 -0.413 0.000 1.542 200 G CA -0.695 44.177 45.100 -0.381 0.000 0.814 200 G HN 0.067 nan 8.290 nan 0.000 0.557 201 I N 0.277 120.425 120.570 -0.703 0.000 2.722 201 I HA 0.737 4.907 4.170 -0.000 0.000 0.292 201 I C -0.269 175.549 176.117 -0.499 0.000 1.267 201 I CA -0.507 60.521 61.300 -0.453 0.000 1.036 201 I CB 2.123 39.925 38.000 -0.331 0.000 1.281 201 I HN 1.129 nan 8.210 nan 0.000 0.423 202 G N 5.813 114.456 108.800 -0.261 0.000 2.692 202 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 202 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 202 G C -2.434 172.376 174.900 -0.151 0.000 1.423 202 G CA -0.552 44.477 45.100 -0.118 0.000 0.843 202 G HN 0.498 nan 8.290 nan 0.000 0.486 203 L N 1.513 122.671 121.223 -0.108 0.000 2.485 203 L HA 0.669 5.009 4.340 -0.000 0.000 0.260 203 L C 0.804 177.645 176.870 -0.048 0.000 0.998 203 L CA 1.173 55.943 54.840 -0.117 0.000 0.883 203 L CB 0.686 42.651 42.059 -0.157 0.000 1.196 203 L HN 2.085 nan 8.230 nan 0.000 0.443 204 G N 3.663 112.453 108.800 -0.017 0.000 2.536 204 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.277 204 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.277 204 G C 0.658 175.560 174.900 0.004 0.000 1.155 204 G CA 0.446 45.547 45.100 0.003 0.000 0.960 204 G HN 0.547 nan 8.290 nan 0.000 0.544 205 D N 1.818 122.219 120.400 0.002 0.000 2.183 205 D HA 0.054 4.694 4.640 -0.000 0.000 0.203 205 D C 1.132 177.438 176.300 0.011 0.000 0.969 205 D CA 1.266 55.267 54.000 0.001 0.000 0.842 205 D CB 0.029 40.828 40.800 -0.002 0.000 0.957 205 D HN 0.594 nan 8.370 nan 0.000 0.484 206 E N -0.570 119.635 120.200 0.007 0.000 2.249 206 E HA 0.334 4.684 4.350 -0.000 0.000 0.280 206 E C -0.865 175.767 176.600 0.053 0.000 1.016 206 E CA -0.302 56.105 56.400 0.012 0.000 0.830 206 E CB 1.539 31.224 29.700 -0.026 0.000 1.081 206 E HN 0.085 nan 8.360 nan 0.000 0.395 207 Y N 1.131 121.377 120.300 -0.090 0.000 2.597 207 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 207 Y C -1.772 174.061 175.900 -0.111 0.000 1.097 207 Y CA -0.850 57.184 58.100 -0.110 0.000 1.037 207 Y CB 1.739 40.139 38.460 -0.100 0.000 1.305 207 Y HN 0.573 nan 8.280 nan 0.000 0.463 208 A N 3.312 125.582 122.820 -0.918 0.000 2.540 208 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 208 A C -1.691 175.399 177.584 -0.823 0.000 1.056 208 A CA -0.876 50.803 52.037 -0.596 0.000 0.700 208 A CB 1.338 20.109 19.000 -0.383 0.000 1.280 208 A HN 0.677 nan 8.150 nan 0.000 0.398 209 E N 0.516 120.461 120.200 -0.426 0.000 2.349 209 E HA 0.711 5.061 4.350 -0.000 0.000 0.262 209 E C -0.586 175.799 176.600 -0.357 0.000 1.088 209 E CA -0.101 56.108 56.400 -0.319 0.000 0.899 209 E CB 0.833 30.479 29.700 -0.090 0.000 1.044 209 E HN 0.528 nan 8.360 nan 0.000 0.420 210 L N 0.818 121.816 121.223 -0.375 0.000 2.371 210 L HA 0.524 4.864 4.340 -0.000 0.000 0.262 210 L C -0.407 176.326 176.870 -0.227 0.000 1.006 210 L CA -0.753 53.799 54.840 -0.479 0.000 0.818 210 L CB 1.978 43.441 42.059 -0.993 0.000 1.354 210 L HN 0.449 nan 8.230 nan 0.000 0.415 211 E N 0.294 120.449 120.200 -0.075 0.000 2.293 211 E HA 0.291 4.641 4.350 -0.000 0.000 0.270 211 E C -0.566 176.154 176.600 0.199 0.000 0.879 211 E CA -0.664 55.768 56.400 0.053 0.000 0.756 211 E CB 2.006 31.721 29.700 0.025 0.000 1.208 211 E HN 0.571 nan 8.360 nan 0.000 0.428 212 S N 1.402 117.194 115.700 0.152 0.000 3.706 212 S HA -0.199 4.270 4.470 -0.000 0.000 0.363 212 S C -1.030 173.668 174.600 0.163 0.000 0.999 212 S CA 0.808 59.086 58.200 0.130 0.000 1.143 212 S CB -1.218 62.022 63.200 0.066 0.000 0.902 212 S HN 0.555 nan 8.310 nan 0.000 0.476 213 H N -0.602 118.511 119.070 0.072 0.000 2.572 213 H HA 0.703 5.259 4.556 -0.000 0.000 0.359 213 H C 0.564 176.038 175.328 0.243 0.000 1.134 213 H CA 0.445 56.582 56.048 0.149 0.000 1.187 213 H CB 1.802 31.616 29.762 0.088 0.000 1.597 213 H HN 0.395 nan 8.280 nan 0.000 0.524 214 G N 0.186 109.203 108.800 0.361 0.000 2.498 214 G HA2 0.661 4.621 3.960 -0.000 0.000 0.312 214 G HA3 0.661 4.621 3.960 -0.000 0.000 0.312 214 G C -1.384 173.626 174.900 0.183 0.000 1.230 214 G CA -0.683 44.563 45.100 0.242 0.000 0.968 214 G HN 0.725 nan 8.290 nan 0.000 0.481 215 A N -0.114 122.690 122.820 -0.027 0.000 2.359 215 A HA 0.814 5.134 4.320 -0.000 0.000 0.303 215 A C -0.042 177.339 177.584 -0.337 0.000 1.066 215 A CA -0.191 51.645 52.037 -0.336 0.000 0.730 215 A CB 1.411 19.971 19.000 -0.733 0.000 1.211 215 A HN 1.878 nan 8.150 nan 0.000 0.439 216 A N 3.450 126.096 122.820 -0.290 0.000 2.252 216 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 216 A C -0.052 177.397 177.584 -0.225 0.000 1.285 216 A CA -0.452 51.475 52.037 -0.182 0.000 0.900 216 A CB -0.134 18.745 19.000 -0.201 0.000 1.157 216 A HN 0.671 nan 8.150 nan 0.000 0.536 217 I N 3.017 123.496 120.570 -0.152 0.000 2.406 217 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 217 I C -0.175 175.935 176.117 -0.012 0.000 1.101 217 I CA 0.268 61.484 61.300 -0.139 0.000 1.334 217 I CB -0.056 37.888 38.000 -0.094 0.000 1.421 217 I HN 0.532 nan 8.210 nan 0.000 0.513 218 D N 4.577 124.914 120.400 -0.105 0.000 2.505 218 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 218 D C 1.151 177.334 176.300 -0.195 0.000 1.164 218 D CA -0.372 53.558 54.000 -0.116 0.000 0.870 218 D CB 1.521 42.275 40.800 -0.076 0.000 1.160 218 D HN 0.598 nan 8.370 nan 0.000 0.549 219 T N 0.060 114.398 114.554 -0.359 0.000 2.951 219 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 219 T C 1.843 176.393 174.700 -0.250 0.000 1.073 219 T CA 0.773 62.575 62.100 -0.496 0.000 1.134 219 T CB -0.108 68.106 68.868 -1.089 0.000 0.884 219 T HN 0.343 nan 8.240 nan 0.000 0.479 220 G N 0.459 109.166 108.800 -0.156 0.000 2.679 220 G HA2 0.179 4.138 3.960 -0.000 0.000 0.212 220 G HA3 0.179 4.138 3.960 -0.000 0.000 0.212 220 G C 0.563 175.461 174.900 -0.004 0.000 1.137 220 G CA 0.642 45.711 45.100 -0.052 0.000 0.787 220 G HN 0.634 nan 8.290 nan 0.000 0.534 221 T N -1.338 113.211 114.554 -0.007 0.000 2.893 221 T HA 0.432 4.781 4.350 -0.000 0.000 0.291 221 T C 1.565 176.291 174.700 0.043 0.000 1.028 221 T CA 0.263 62.385 62.100 0.037 0.000 0.995 221 T CB 1.769 70.659 68.868 0.036 0.000 1.051 221 T HN 0.074 nan 8.240 nan 0.000 0.470 222 S N 4.056 119.809 115.700 0.089 0.000 2.425 222 S HA 0.244 4.713 4.470 -0.000 0.000 0.225 222 S C 0.896 175.555 174.600 0.099 0.000 1.024 222 S CA 0.049 58.319 58.200 0.116 0.000 0.951 222 S CB -0.393 62.892 63.200 0.141 0.000 0.796 222 S HN 0.598 nan 8.310 nan 0.000 0.498 223 L N 0.226 121.501 121.223 0.087 0.000 2.578 223 L HA 0.606 4.946 4.340 -0.000 0.000 0.259 223 L C -0.321 176.583 176.870 0.057 0.000 1.082 223 L CA -1.115 53.779 54.840 0.089 0.000 0.843 223 L CB 0.625 42.743 42.059 0.099 0.000 1.535 223 L HN 0.141 nan 8.230 nan 0.000 0.510 224 I N 0.557 121.166 120.570 0.065 0.000 2.420 224 I HA 0.195 4.365 4.170 -0.000 0.000 0.282 224 I C -0.206 175.933 176.117 0.037 0.000 1.019 224 I CA -0.261 61.052 61.300 0.022 0.000 1.130 224 I CB 1.779 39.816 38.000 0.062 0.000 1.262 224 I HN 0.592 nan 8.210 nan 0.000 0.454 225 T N 5.374 119.938 114.554 0.018 0.000 2.875 225 T HA 0.818 5.168 4.350 -0.000 0.000 0.284 225 T C -0.449 174.280 174.700 0.048 0.000 0.995 225 T CA -0.587 61.535 62.100 0.035 0.000 1.060 225 T CB 1.497 70.392 68.868 0.046 0.000 0.967 225 T HN 0.349 nan 8.240 nan 0.000 0.476 226 L N 1.979 123.239 121.223 0.061 0.000 2.327 226 L HA 0.578 4.918 4.340 -0.000 0.000 0.258 226 L C -2.630 174.286 176.870 0.077 0.000 1.024 226 L CA -3.166 51.750 54.840 0.128 0.000 0.825 226 L CB 2.351 44.519 42.059 0.182 0.000 1.386 226 L HN 0.366 nan 8.230 nan 0.000 0.417 227 P HA -0.000 nan 4.420 nan 0.000 0.266 227 P C 0.434 177.746 177.300 0.021 0.000 1.193 227 P CA 0.415 63.546 63.100 0.051 0.000 0.770 227 P CB 0.829 32.595 31.700 0.110 0.000 0.836 228 S N 2.728 118.416 115.700 -0.021 0.000 2.372 228 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 228 S C 2.176 176.769 174.600 -0.011 0.000 1.044 228 S CA 2.186 60.374 58.200 -0.021 0.000 1.050 228 S CB -1.171 62.013 63.200 -0.027 0.000 0.901 228 S HN 0.715 nan 8.310 nan 0.000 0.447 229 G N 0.775 109.573 108.800 -0.004 0.000 2.450 229 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 229 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 229 G C 1.313 176.202 174.900 -0.019 0.000 1.130 229 G CA 0.822 45.916 45.100 -0.009 0.000 0.760 229 G HN 0.425 nan 8.290 nan 0.000 0.557 230 L N 1.020 122.241 121.223 -0.003 0.000 2.044 230 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 230 L C 3.196 180.044 176.870 -0.036 0.000 1.075 230 L CA 1.689 56.522 54.840 -0.012 0.000 0.747 230 L CB -0.997 41.094 42.059 0.054 0.000 0.903 230 L HN 0.260 nan 8.230 nan 0.000 0.435 231 A N -0.943 121.856 122.820 -0.035 0.000 1.898 231 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 231 A C 2.145 179.645 177.584 -0.140 0.000 1.181 231 A CA 1.546 53.526 52.037 -0.094 0.000 0.620 231 A CB -0.504 18.430 19.000 -0.109 0.000 0.819 231 A HN 0.506 nan 8.150 nan 0.000 0.442 232 E N -0.392 119.752 120.200 -0.094 0.000 2.049 232 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 232 E C 2.132 178.692 176.600 -0.066 0.000 1.007 232 E CA 1.816 58.175 56.400 -0.069 0.000 0.809 232 E CB -0.364 29.324 29.700 -0.021 0.000 0.749 232 E HN 0.676 nan 8.360 nan 0.000 0.450 233 M N 0.261 119.823 119.600 -0.064 0.000 2.065 233 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 233 M C 2.469 178.721 176.300 -0.080 0.000 1.069 233 M CA 1.515 56.777 55.300 -0.063 0.000 1.110 233 M CB -0.508 32.050 32.600 -0.069 0.000 1.328 233 M HN 0.116 nan 8.290 nan 0.000 0.405 234 I N 0.618 121.124 120.570 -0.108 0.000 2.099 234 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 234 I C 1.941 177.989 176.117 -0.116 0.000 1.066 234 I CA 1.856 63.076 61.300 -0.133 0.000 1.324 234 I CB -0.644 37.256 38.000 -0.167 0.000 1.037 234 I HN 0.401 nan 8.210 nan 0.000 0.401 235 N N 0.398 119.011 118.700 -0.146 0.000 2.205 235 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 235 N C 1.888 177.383 175.510 -0.026 0.000 1.015 235 N CA 1.051 54.026 53.050 -0.124 0.000 0.862 235 N CB -0.169 38.112 38.487 -0.343 0.000 0.986 235 N HN 0.380 nan 8.380 nan 0.000 0.429 236 A N 1.624 124.428 122.820 -0.027 0.000 1.858 236 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 236 A C 1.941 179.529 177.584 0.006 0.000 1.190 236 A CA 1.412 53.454 52.037 0.007 0.000 0.617 236 A CB -0.442 18.557 19.000 -0.002 0.000 0.827 236 A HN 0.305 nan 8.150 nan 0.000 0.443 237 E N -0.108 120.083 120.200 -0.015 0.000 2.204 237 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 237 E C 1.649 178.255 176.600 0.009 0.000 0.989 237 E CA 1.189 57.583 56.400 -0.010 0.000 0.824 237 E CB -0.359 29.323 29.700 -0.030 0.000 0.756 237 E HN 0.917 nan 8.360 nan 0.000 0.477 238 I N -2.673 117.908 120.570 0.018 0.000 3.810 238 I HA 0.326 4.496 4.170 -0.000 0.000 0.322 238 I C 1.100 177.255 176.117 0.064 0.000 1.288 238 I CA 0.326 61.663 61.300 0.061 0.000 1.143 238 I CB -0.252 37.824 38.000 0.126 0.000 1.012 238 I HN 0.038 nan 8.210 nan 0.000 0.423 239 G N 1.818 110.648 108.800 0.050 0.000 2.203 239 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 239 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 239 G C 0.375 175.322 174.900 0.079 0.000 1.012 239 G CA 0.220 45.353 45.100 0.056 0.000 0.749 239 G HN 0.942 nan 8.290 nan 0.000 0.512 240 A N -0.286 122.597 122.820 0.105 0.000 2.363 240 A HA 0.676 4.996 4.320 -0.000 0.000 0.270 240 A C 0.521 178.233 177.584 0.212 0.000 1.121 240 A CA -0.036 52.096 52.037 0.158 0.000 0.800 240 A CB 0.679 19.794 19.000 0.192 0.000 1.052 240 A HN 0.214 nan 8.150 nan 0.000 0.493 241 K N 1.540 122.044 120.400 0.173 0.000 2.203 241 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 241 K C -0.448 176.148 176.600 -0.007 0.000 0.944 241 K CA -0.687 55.676 56.287 0.126 0.000 0.829 241 K CB 2.158 34.689 32.500 0.052 0.000 1.125 241 K HN 0.767 nan 8.250 nan 0.000 0.430 242 K N 0.679 120.982 120.400 -0.163 0.000 2.298 242 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 242 K C 0.130 176.564 176.600 -0.276 0.000 1.032 242 K CA -0.191 55.749 56.287 -0.579 0.000 0.958 242 K CB 0.735 32.902 32.500 -0.555 0.000 0.978 242 K HN 0.747 nan 8.250 nan 0.000 0.472 243 G N 1.185 109.821 108.800 -0.272 0.000 2.521 243 G HA2 0.322 4.282 3.960 -0.000 0.000 0.323 243 G HA3 0.322 4.282 3.960 -0.000 0.000 0.323 243 G C -0.295 174.535 174.900 -0.116 0.000 1.211 243 G CA -0.547 44.469 45.100 -0.140 0.000 0.979 243 G HN 0.920 nan 8.290 nan 0.000 0.490 244 W N -0.271 120.988 121.300 -0.068 0.000 3.468 244 W HA 0.453 5.112 4.660 -0.000 0.000 0.352 244 W C 1.220 177.714 176.519 -0.042 0.000 1.212 244 W CA 0.331 57.648 57.345 -0.048 0.000 1.770 244 W CB -0.359 29.083 29.460 -0.029 0.000 1.005 244 W HN 0.759 nan 8.180 nan 0.000 0.766 245 T N -2.514 112.003 114.554 -0.060 0.000 3.192 245 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 245 T C 1.843 176.513 174.700 -0.051 0.000 0.947 245 T CA 1.185 63.260 62.100 -0.042 0.000 0.916 245 T CB -0.566 68.283 68.868 -0.032 0.000 1.169 245 T HN 1.723 nan 8.240 nan 0.000 0.540 246 G N 2.047 110.790 108.800 -0.094 0.000 2.396 246 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 246 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 246 G C 0.141 174.965 174.900 -0.126 0.000 1.069 246 G CA 0.600 45.645 45.100 -0.092 0.000 0.633 246 G HN 0.966 nan 8.290 nan 0.000 0.517 247 Q N 0.710 120.456 119.800 -0.089 0.000 2.221 247 Q HA 0.612 4.952 4.340 -0.000 0.000 0.242 247 Q C -1.011 174.911 176.000 -0.131 0.000 0.940 247 Q CA -0.822 54.984 55.803 0.006 0.000 0.896 247 Q CB 0.956 29.735 28.738 0.068 0.000 1.226 247 Q HN 0.439 nan 8.270 nan 0.000 0.463 248 Y N 0.591 120.915 120.300 0.040 0.000 2.342 248 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 248 Y C 0.582 176.507 175.900 0.042 0.000 1.067 248 Y CA -0.326 57.798 58.100 0.040 0.000 1.128 248 Y CB 1.850 40.337 38.460 0.045 0.000 1.200 248 Y HN 0.726 nan 8.280 nan 0.000 0.464 249 T N 1.976 116.608 114.554 0.131 0.000 2.924 249 T HA 0.893 5.243 4.350 -0.000 0.000 0.291 249 T C -1.114 173.642 174.700 0.094 0.000 1.045 249 T CA -0.828 61.330 62.100 0.096 0.000 1.015 249 T CB 1.480 70.376 68.868 0.048 0.000 1.103 249 T HN 0.353 nan 8.240 nan 0.000 0.496 250 L N -0.816 120.452 121.223 0.075 0.000 2.409 250 L HA 0.684 5.024 4.340 -0.000 0.000 0.255 250 L C -0.594 176.299 176.870 0.039 0.000 1.027 250 L CA -1.213 53.663 54.840 0.060 0.000 0.834 250 L CB 0.222 42.320 42.059 0.065 0.000 1.426 250 L HN 0.671 nan 8.230 nan 0.000 0.411 251 D N 0.032 120.450 120.400 0.030 0.000 2.426 251 D HA 0.006 4.645 4.640 -0.000 0.000 0.261 251 D C 0.966 177.277 176.300 0.018 0.000 1.245 251 D CA 0.273 54.286 54.000 0.022 0.000 0.917 251 D CB 0.977 41.788 40.800 0.018 0.000 1.123 251 D HN 0.636 nan 8.370 nan 0.000 0.508 252 c N 3.502 122.116 118.600 0.023 0.000 2.411 252 c HA -0.137 4.433 4.570 -0.000 0.000 0.279 252 c C 1.849 175.957 174.090 0.031 0.000 1.288 252 c CA 0.669 57.014 56.329 0.028 0.000 1.764 252 c CB -1.199 41.332 42.510 0.035 0.000 1.974 252 c HN 0.708 nan 8.230 nan 0.000 0.498 253 N N -0.179 118.537 118.700 0.026 0.000 2.434 253 N HA -0.038 4.702 4.740 -0.000 0.000 0.196 253 N C 0.955 176.475 175.510 0.017 0.000 1.183 253 N CA 0.962 54.030 53.050 0.030 0.000 0.849 253 N CB 0.088 38.590 38.487 0.026 0.000 0.992 253 N HN 0.724 nan 8.380 nan 0.000 0.460 254 T N -3.766 110.786 114.554 -0.002 0.000 3.058 254 T HA 0.247 4.597 4.350 -0.000 0.000 0.278 254 T C 1.387 176.050 174.700 -0.062 0.000 0.974 254 T CA -0.511 61.578 62.100 -0.017 0.000 0.893 254 T CB 0.314 69.179 68.868 -0.004 0.000 1.138 254 T HN -0.038 nan 8.240 nan 0.000 0.529 255 R N 2.531 122.968 120.500 -0.104 0.000 2.112 255 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 255 R C 2.171 178.263 176.300 -0.347 0.000 1.137 255 R CA 2.310 58.269 56.100 -0.235 0.000 0.944 255 R CB -0.598 29.503 30.300 -0.332 0.000 0.857 255 R HN 0.648 nan 8.270 nan 0.000 0.435 256 D N 0.176 120.346 120.400 -0.383 0.000 2.228 256 D HA -0.210 4.429 4.640 -0.000 0.000 0.203 256 D C 1.000 177.219 176.300 -0.136 0.000 0.988 256 D CA 1.128 54.941 54.000 -0.312 0.000 0.864 256 D CB -0.710 40.062 40.800 -0.045 0.000 0.928 256 D HN 0.124 nan 8.370 nan 0.000 0.469 257 N N -0.163 118.486 118.700 -0.084 0.000 2.410 257 N HA 0.111 4.851 4.740 -0.000 0.000 0.231 257 N C -0.751 174.744 175.510 -0.024 0.000 1.172 257 N CA -0.081 52.948 53.050 -0.035 0.000 0.849 257 N CB -0.392 38.086 38.487 -0.015 0.000 1.116 257 N HN 0.213 nan 8.380 nan 0.000 0.485 258 L N 0.498 121.696 121.223 -0.041 0.000 2.354 258 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 258 L C -1.935 174.971 176.870 0.061 0.000 1.005 258 L CA -2.013 52.842 54.840 0.024 0.000 0.819 258 L CB 2.249 44.343 42.059 0.059 0.000 1.311 258 L HN 0.066 nan 8.230 nan 0.000 0.423 259 P HA 0.121 nan 4.420 nan 0.000 0.279 259 P C -1.171 176.244 177.300 0.191 0.000 1.282 259 P CA -0.470 62.692 63.100 0.104 0.000 0.788 259 P CB 0.833 32.569 31.700 0.059 0.000 1.139 260 D N -0.316 120.167 120.400 0.138 0.000 2.313 260 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 260 D C -0.419 175.923 176.300 0.070 0.000 1.094 260 D CA 0.127 54.227 54.000 0.168 0.000 0.925 260 D CB 0.532 41.404 40.800 0.120 0.000 1.188 260 D HN 0.110 nan 8.370 nan 0.000 0.430 261 L N 2.898 124.152 121.223 0.052 0.000 2.333 261 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 261 L C -0.941 175.863 176.870 -0.110 0.000 1.004 261 L CA -0.453 54.288 54.840 -0.166 0.000 0.820 261 L CB 1.164 43.012 42.059 -0.352 0.000 1.247 261 L HN 0.261 nan 8.230 nan 0.000 0.416 262 I N 4.967 125.423 120.570 -0.190 0.000 2.359 262 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 262 I C -0.987 174.972 176.117 -0.264 0.000 0.987 262 I CA -0.323 60.928 61.300 -0.082 0.000 1.225 262 I CB 1.050 39.079 38.000 0.048 0.000 1.366 262 I HN 0.431 nan 8.210 nan 0.000 0.466 263 F N 4.406 124.380 119.950 0.040 0.000 2.449 263 F HA 0.351 4.878 4.527 0.000 0.000 0.342 263 F C 0.384 175.973 175.800 -0.350 0.000 1.127 263 F CA -0.660 57.230 58.000 -0.183 0.000 0.975 263 F CB 1.276 39.974 39.000 -0.504 0.000 1.146 263 F HN 0.430 nan 8.300 nan 0.000 0.444 264 N N 4.077 122.751 118.700 -0.042 0.000 2.457 264 N HA 0.298 5.038 4.740 -0.000 0.000 0.250 264 N C -1.791 173.772 175.510 0.088 0.000 0.982 264 N CA -0.220 52.838 53.050 0.012 0.000 0.941 264 N CB 0.454 39.032 38.487 0.152 0.000 1.120 264 N HN 0.238 nan 8.380 nan 0.000 0.505 265 F N 2.339 122.569 119.950 0.466 0.000 2.449 265 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 265 F C 1.145 177.198 175.800 0.421 0.000 1.127 265 F CA -1.218 57.023 58.000 0.403 0.000 0.975 265 F CB 0.625 39.820 39.000 0.325 0.000 1.146 265 F HN 0.450 nan 8.300 nan 0.000 0.444 266 N N 2.048 121.041 118.700 0.488 0.000 2.721 266 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 266 N C 1.010 176.657 175.510 0.229 0.000 1.072 266 N CA 0.858 54.127 53.050 0.366 0.000 0.710 266 N CB -0.837 37.911 38.487 0.435 0.000 0.993 266 N HN 1.170 nan 8.380 nan 0.000 0.547 267 G N -1.282 107.584 108.800 0.110 0.000 2.132 267 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.234 267 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.234 267 G C -0.507 174.170 174.900 -0.372 0.000 0.989 267 G CA 0.422 45.423 45.100 -0.164 0.000 0.676 267 G HN 0.497 nan 8.290 nan 0.000 0.522 268 Y N -0.321 119.982 120.300 0.005 0.000 2.406 268 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 268 Y C 0.048 175.731 175.900 -0.362 0.000 0.975 268 Y CA -1.547 56.430 58.100 -0.206 0.000 1.056 268 Y CB 1.387 39.663 38.460 -0.306 0.000 1.210 268 Y HN 0.028 nan 8.280 nan 0.000 0.448 269 N N 2.174 120.721 118.700 -0.255 0.000 2.514 269 N HA 0.430 5.170 4.740 -0.000 0.000 0.277 269 N C -1.445 173.785 175.510 -0.467 0.000 1.126 269 N CA -0.133 52.779 53.050 -0.231 0.000 0.978 269 N CB 0.458 38.859 38.487 -0.143 0.000 1.106 269 N HN 0.384 nan 8.380 nan 0.000 0.461 270 F N -0.349 119.624 119.950 0.038 0.000 2.563 270 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 270 F C 0.302 176.260 175.800 0.264 0.000 1.076 270 F CA -0.533 57.511 58.000 0.073 0.000 0.921 270 F CB 1.943 40.909 39.000 -0.057 0.000 1.209 270 F HN 0.162 nan 8.300 nan 0.000 0.462 271 T N 3.808 118.696 114.554 0.558 0.000 2.893 271 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 271 T C -0.735 174.294 174.700 0.549 0.000 1.028 271 T CA -0.651 61.729 62.100 0.466 0.000 0.995 271 T CB 1.832 70.869 68.868 0.282 0.000 1.051 271 T HN 0.536 nan 8.240 nan 0.000 0.470 272 I N -1.255 119.618 120.570 0.506 0.000 2.769 272 I HA 0.911 5.081 4.170 -0.000 0.000 0.298 272 I C -0.045 176.327 176.117 0.425 0.000 1.128 272 I CA -1.238 60.329 61.300 0.445 0.000 1.031 272 I CB 2.156 40.481 38.000 0.541 0.000 1.235 272 I HN 0.761 nan 8.210 nan 0.000 0.423 273 G N 2.660 111.638 108.800 0.298 0.000 2.509 273 G HA2 0.596 4.556 3.960 -0.000 0.000 0.328 273 G HA3 0.596 4.556 3.960 -0.000 0.000 0.328 273 G C -1.796 173.029 174.900 -0.124 0.000 1.194 273 G CA -1.679 43.548 45.100 0.211 0.000 0.967 273 G HN 0.528 nan 8.290 nan 0.000 0.488 274 P HA -0.253 nan 4.420 nan 0.000 0.218 274 P C 0.790 177.626 177.300 -0.772 0.000 1.152 274 P CA 1.523 63.823 63.100 -1.334 0.000 0.857 274 P CB 0.044 31.268 31.700 -0.794 0.000 0.787 275 Y N 0.111 120.242 120.300 -0.281 0.000 2.639 275 Y HA -0.067 4.483 4.550 0.000 0.000 0.297 275 Y C 2.250 178.091 175.900 -0.099 0.000 1.151 275 Y CA 0.850 58.858 58.100 -0.153 0.000 1.335 275 Y CB -0.739 37.671 38.460 -0.084 0.000 0.994 275 Y HN 0.042 nan 8.280 nan 0.000 0.548 276 D N -1.708 118.711 120.400 0.032 0.000 2.338 276 D HA -0.079 4.561 4.640 -0.000 0.000 0.224 276 D C 1.318 177.720 176.300 0.169 0.000 0.967 276 D CA 0.739 54.807 54.000 0.115 0.000 0.896 276 D CB -0.246 40.656 40.800 0.170 0.000 1.028 276 D HN 0.520 nan 8.370 nan 0.000 0.493 277 Y N 1.407 121.799 120.300 0.154 0.000 2.462 277 Y HA 0.295 4.845 4.550 -0.000 0.000 0.293 277 Y C 0.436 176.401 175.900 0.108 0.000 1.195 277 Y CA -0.382 57.810 58.100 0.154 0.000 1.276 277 Y CB -0.551 38.015 38.460 0.177 0.000 1.082 277 Y HN -0.261 nan 8.280 nan 0.000 0.514 278 T N -1.397 113.180 114.554 0.039 0.000 2.906 278 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 278 T C -1.325 173.415 174.700 0.066 0.000 1.075 278 T CA -0.814 61.318 62.100 0.053 0.000 1.005 278 T CB 2.189 71.029 68.868 -0.045 0.000 1.136 278 T HN 0.266 nan 8.240 nan 0.000 0.498 279 L N 0.874 122.142 121.223 0.074 0.000 2.431 279 L HA 0.570 4.909 4.340 -0.000 0.000 0.266 279 L C -0.675 176.225 176.870 0.050 0.000 0.978 279 L CA -0.727 54.153 54.840 0.066 0.000 0.822 279 L CB 2.221 44.322 42.059 0.069 0.000 1.310 279 L HN 0.895 nan 8.230 nan 0.000 0.409 280 E N 2.589 122.813 120.200 0.039 0.000 2.134 280 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 280 E C -0.631 175.971 176.600 0.002 0.000 0.959 280 E CA -0.531 55.885 56.400 0.026 0.000 0.783 280 E CB 1.562 31.279 29.700 0.030 0.000 1.095 280 E HN 0.406 nan 8.360 nan 0.000 0.399 281 V N 2.048 121.962 119.914 -0.001 0.000 2.435 281 V HA 0.389 4.509 4.120 -0.000 0.000 0.263 281 V C -0.238 175.844 176.094 -0.020 0.000 1.087 281 V CA -0.415 61.873 62.300 -0.021 0.000 1.253 281 V CB 0.102 31.916 31.823 -0.015 0.000 1.462 281 V HN 0.656 nan 8.190 nan 0.000 0.547 282 S N 2.577 118.265 115.700 -0.021 0.000 3.530 282 S HA 0.055 4.525 4.470 -0.000 0.000 0.618 282 S C 1.552 176.149 174.600 -0.006 0.000 0.591 282 S CA 0.825 59.016 58.200 -0.016 0.000 1.420 282 S CB -1.112 62.076 63.200 -0.020 0.000 0.954 282 S HN 2.859 nan 8.310 nan 0.000 0.956 283 G N 2.635 111.435 108.800 -0.000 0.000 2.494 283 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.252 283 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.252 283 G C 0.451 175.357 174.900 0.010 0.000 1.025 283 G CA 1.166 46.269 45.100 0.005 0.000 0.638 283 G HN 2.077 nan 8.290 nan 0.000 0.544 284 S N -0.917 114.788 115.700 0.009 0.000 2.549 284 S HA 0.637 5.107 4.470 -0.000 0.000 0.297 284 S C -0.096 174.518 174.600 0.022 0.000 1.115 284 S CA -0.043 58.166 58.200 0.015 0.000 1.059 284 S CB 1.313 64.519 63.200 0.011 0.000 1.046 284 S HN 0.765 nan 8.310 nan 0.000 0.506 285 c N 4.509 123.128 118.600 0.031 0.000 2.408 285 c HA 0.672 5.242 4.570 -0.000 0.000 0.321 285 c C -0.549 173.576 174.090 0.059 0.000 1.245 285 c CA -0.762 55.592 56.329 0.042 0.000 1.523 285 c CB -0.026 42.508 42.510 0.040 0.000 2.178 285 c HN 0.808 nan 8.230 nan 0.000 0.488 286 I N 2.118 122.731 120.570 0.071 0.000 2.493 286 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 286 I C 0.594 176.789 176.117 0.131 0.000 0.998 286 I CA 0.393 61.755 61.300 0.102 0.000 1.137 286 I CB 1.808 39.863 38.000 0.090 0.000 1.310 286 I HN 0.647 nan 8.210 nan 0.000 0.445 287 S N 3.507 119.312 115.700 0.174 0.000 2.576 287 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 287 S C 0.903 175.605 174.600 0.170 0.000 1.339 287 S CA 0.047 58.355 58.200 0.181 0.000 1.039 287 S CB 0.879 64.169 63.200 0.151 0.000 0.902 287 S HN 0.716 nan 8.310 nan 0.000 0.516 288 A N 4.491 127.423 122.820 0.187 0.000 2.308 288 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 288 A C 0.311 177.978 177.584 0.139 0.000 1.216 288 A CA -0.166 51.971 52.037 0.168 0.000 0.864 288 A CB -0.019 19.098 19.000 0.195 0.000 0.902 288 A HN 0.679 nan 8.150 nan 0.000 0.499 289 I N 1.665 122.297 120.570 0.102 0.000 2.301 289 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 289 I C -0.219 175.867 176.117 -0.052 0.000 1.046 289 I CA 0.512 61.831 61.300 0.031 0.000 1.282 289 I CB 0.219 38.209 38.000 -0.015 0.000 1.409 289 I HN -0.095 nan 8.210 nan 0.000 0.484 290 T N 8.618 123.173 114.554 0.002 0.000 2.856 290 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 290 T C -2.526 172.172 174.700 -0.003 0.000 1.008 290 T CA -1.307 60.803 62.100 0.017 0.000 0.997 290 T CB 2.367 71.283 68.868 0.081 0.000 0.992 290 T HN 0.340 nan 8.240 nan 0.000 0.454 291 P HA 0.504 nan 4.420 nan 0.000 0.286 291 P C -1.070 176.196 177.300 -0.057 0.000 1.269 291 P CA -0.656 62.431 63.100 -0.021 0.000 0.787 291 P CB 0.843 32.546 31.700 0.006 0.000 0.920 292 M N 3.114 122.633 119.600 -0.134 0.000 2.234 292 M HA 0.324 4.804 4.480 -0.000 0.000 0.267 292 M C -1.945 174.055 176.300 -0.499 0.000 1.022 292 M CA -0.154 54.954 55.300 -0.320 0.000 0.993 292 M CB 1.537 33.927 32.600 -0.350 0.000 1.836 292 M HN 0.064 nan 8.290 nan 0.000 0.479 293 D N 4.079 124.181 120.400 -0.496 0.000 2.217 293 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 293 D C -1.324 174.632 176.300 -0.573 0.000 1.054 293 D CA 0.331 54.087 54.000 -0.406 0.000 0.838 293 D CB 1.006 41.692 40.800 -0.190 0.000 1.162 293 D HN 0.366 nan 8.370 nan 0.000 0.472 294 F N 3.421 123.356 119.950 -0.025 0.000 2.403 294 F HA 0.281 4.808 4.527 0.000 0.000 0.355 294 F C -1.634 174.150 175.800 -0.027 0.000 1.119 294 F CA -2.351 55.632 58.000 -0.029 0.000 1.007 294 F CB 1.357 40.333 39.000 -0.041 0.000 1.194 294 F HN 0.009 nan 8.300 nan 0.000 0.443 295 P HA -0.061 nan 4.420 nan 0.000 0.266 295 P C -0.259 177.085 177.300 0.074 0.000 1.186 295 P CA 0.029 63.172 63.100 0.072 0.000 0.767 295 P CB 1.028 32.764 31.700 0.059 0.000 0.820 296 E N 3.077 123.300 120.200 0.037 0.000 2.408 296 E HA 0.064 4.414 4.350 -0.000 0.000 0.259 296 E C -0.880 175.733 176.600 0.022 0.000 1.110 296 E CA -0.982 55.434 56.400 0.026 0.000 0.929 296 E CB -0.323 29.381 29.700 0.007 0.000 0.971 296 E HN 0.442 nan 8.360 nan 0.000 0.438 297 P HA -0.054 nan 4.420 nan 0.000 0.242 297 P C 0.764 178.073 177.300 0.016 0.000 1.197 297 P CA 0.434 63.539 63.100 0.008 0.000 0.765 297 P CB 0.369 32.066 31.700 -0.004 0.000 0.936 298 V N 0.285 120.220 119.914 0.034 0.000 2.244 298 V HA -0.028 4.091 4.120 -0.000 0.000 0.244 298 V C 1.767 177.893 176.094 0.053 0.000 1.042 298 V CA 2.203 64.525 62.300 0.036 0.000 1.006 298 V CB -1.164 30.677 31.823 0.029 0.000 0.641 298 V HN 0.288 nan 8.190 nan 0.000 0.446 299 G N -1.238 107.627 108.800 0.108 0.000 2.705 299 G HA2 0.498 4.458 3.960 -0.000 0.000 0.299 299 G HA3 0.498 4.458 3.960 -0.000 0.000 0.299 299 G C -2.912 171.979 174.900 -0.014 0.000 1.315 299 G CA -1.504 43.654 45.100 0.097 0.000 1.045 299 G HN 0.203 nan 8.290 nan 0.000 0.517 300 P HA 0.140 nan 4.420 nan 0.000 0.256 300 P C -0.759 176.539 177.300 -0.004 0.000 1.173 300 P CA 0.317 63.290 63.100 -0.212 0.000 0.768 300 P CB 0.440 31.579 31.700 -0.936 0.000 0.758 301 L N 3.973 125.301 121.223 0.175 0.000 2.406 301 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 301 L C -0.806 176.206 176.870 0.237 0.000 0.980 301 L CA -0.906 54.060 54.840 0.211 0.000 0.831 301 L CB 1.578 43.715 42.059 0.131 0.000 1.253 301 L HN 0.320 nan 8.230 nan 0.000 0.406 302 A N 5.519 128.413 122.820 0.124 0.000 2.293 302 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 302 A C -0.668 176.835 177.584 -0.135 0.000 1.119 302 A CA -0.535 51.490 52.037 -0.019 0.000 0.823 302 A CB 0.575 19.387 19.000 -0.314 0.000 1.097 302 A HN 0.589 nan 8.150 nan 0.000 0.491 303 I N 3.009 123.518 120.570 -0.101 0.000 2.405 303 I HA 0.215 4.385 4.170 -0.000 0.000 0.280 303 I C -0.488 175.510 176.117 -0.198 0.000 1.027 303 I CA -0.434 60.779 61.300 -0.145 0.000 1.161 303 I CB 0.735 38.708 38.000 -0.044 0.000 1.300 303 I HN 0.226 nan 8.210 nan 0.000 0.463 304 V N 6.280 125.996 119.914 -0.330 0.000 2.339 304 V HA 0.569 4.689 4.120 -0.000 0.000 0.261 304 V C 0.997 176.956 176.094 -0.227 0.000 1.058 304 V CA -0.261 61.792 62.300 -0.412 0.000 0.897 304 V CB 0.655 32.012 31.823 -0.778 0.000 1.052 304 V HN 0.866 nan 8.190 nan 0.000 0.480 305 G N 2.447 111.184 108.800 -0.105 0.000 2.702 305 G HA2 0.312 4.271 3.960 -0.000 0.000 0.254 305 G HA3 0.312 4.271 3.960 -0.000 0.000 0.254 305 G C 0.438 175.345 174.900 0.011 0.000 1.380 305 G CA -0.255 44.817 45.100 -0.046 0.000 1.042 305 G HN 0.516 nan 8.290 nan 0.000 0.557 306 D N 0.149 120.533 120.400 -0.027 0.000 2.191 306 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 306 D C 2.662 178.976 176.300 0.024 0.000 1.007 306 D CA 1.941 55.904 54.000 -0.060 0.000 0.865 306 D CB -0.658 40.146 40.800 0.006 0.000 0.929 306 D HN 0.380 nan 8.370 nan 0.000 0.447 307 A N -0.044 122.837 122.820 0.101 0.000 1.927 307 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 307 A C 2.147 179.840 177.584 0.182 0.000 1.185 307 A CA 1.733 53.858 52.037 0.147 0.000 0.639 307 A CB -0.901 18.210 19.000 0.184 0.000 0.820 307 A HN 0.340 nan 8.150 nan 0.000 0.451 308 F N -0.293 119.678 119.950 0.034 0.000 2.188 308 F HA 0.126 4.653 4.527 -0.000 0.000 0.289 308 F C 1.890 177.726 175.800 0.061 0.000 1.082 308 F CA 0.983 59.023 58.000 0.067 0.000 1.282 308 F CB -0.215 38.744 39.000 -0.068 0.000 1.060 308 F HN 0.086 nan 8.300 nan 0.000 0.493 309 L N 0.505 121.802 121.223 0.124 0.000 2.129 309 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 309 L C 2.605 179.383 176.870 -0.153 0.000 1.087 309 L CA 1.425 56.240 54.840 -0.041 0.000 0.757 309 L CB -0.640 41.359 42.059 -0.100 0.000 0.896 309 L HN 0.176 nan 8.230 nan 0.000 0.434 310 R N 0.140 120.549 120.500 -0.151 0.000 2.096 310 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 310 R C 2.279 178.482 176.300 -0.162 0.000 1.139 310 R CA 1.841 57.845 56.100 -0.161 0.000 0.952 310 R CB -0.309 29.941 30.300 -0.084 0.000 0.854 310 R HN 0.265 nan 8.270 nan 0.000 0.436 311 K N -0.384 119.871 120.400 -0.241 0.000 2.365 311 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 311 K C -0.528 175.644 176.600 -0.714 0.000 1.045 311 K CA 0.849 56.871 56.287 -0.442 0.000 0.962 311 K CB 0.298 32.472 32.500 -0.543 0.000 0.759 311 K HN 0.066 nan 8.250 nan 0.000 0.469 312 Y N 0.001 120.122 120.300 -0.299 0.000 2.327 312 Y HA 0.163 4.713 4.550 -0.000 0.000 0.325 312 Y C -0.977 174.823 175.900 -0.165 0.000 0.999 312 Y CA -1.463 56.477 58.100 -0.266 0.000 1.195 312 Y CB 0.696 38.855 38.460 -0.500 0.000 1.132 312 Y HN -0.071 nan 8.280 nan 0.000 0.455 313 Y N 3.702 123.974 120.300 -0.046 0.000 2.805 313 Y HA 0.176 4.726 4.550 -0.000 0.000 0.331 313 Y C 0.366 176.163 175.900 -0.172 0.000 1.241 313 Y CA -0.021 58.059 58.100 -0.034 0.000 1.546 313 Y CB 0.397 38.824 38.460 -0.056 0.000 1.248 313 Y HN 0.563 nan 8.280 nan 0.000 0.559 314 S N 6.543 121.889 115.700 -0.590 0.000 2.482 314 S HA 0.777 5.247 4.470 -0.000 0.000 0.303 314 S C -0.844 173.355 174.600 -0.668 0.000 1.091 314 S CA -0.959 56.899 58.200 -0.570 0.000 1.057 314 S CB 1.517 64.476 63.200 -0.402 0.000 1.031 314 S HN 0.571 nan 8.310 nan 0.000 0.485 315 I N 2.194 122.269 120.570 -0.825 0.000 2.474 315 I HA 0.340 4.510 4.170 -0.000 0.000 0.294 315 I C -1.398 174.107 176.117 -1.020 0.000 1.005 315 I CA -0.955 59.956 61.300 -0.648 0.000 1.113 315 I CB 1.563 39.349 38.000 -0.358 0.000 1.289 315 I HN 0.674 nan 8.210 nan 0.000 0.436 316 Y N 2.964 122.734 120.300 -0.884 0.000 2.915 316 Y HA 0.234 4.784 4.550 -0.000 0.000 0.350 316 Y C 0.101 175.428 175.900 -0.955 0.000 1.061 316 Y CA -1.160 56.097 58.100 -1.404 0.000 1.179 316 Y CB 0.002 36.807 38.460 -2.758 0.000 1.180 316 Y HN 0.438 nan 8.280 nan 0.000 0.605 317 D N 2.494 122.798 120.400 -0.160 0.000 2.346 317 D HA -0.024 4.615 4.640 -0.000 0.000 0.260 317 D C 0.713 177.173 176.300 0.266 0.000 1.252 317 D CA 0.224 54.272 54.000 0.080 0.000 0.895 317 D CB 1.140 42.015 40.800 0.125 0.000 1.097 317 D HN 0.449 nan 8.370 nan 0.000 0.489 318 L N 4.961 126.355 121.223 0.285 0.000 2.209 318 L HA 0.236 4.576 4.340 -0.000 0.000 0.207 318 L C 2.069 179.070 176.870 0.218 0.000 1.094 318 L CA 1.585 56.626 54.840 0.336 0.000 0.790 318 L CB -0.731 41.540 42.059 0.353 0.000 0.932 318 L HN 0.515 nan 8.230 nan 0.000 0.447 319 G N -0.083 108.817 108.800 0.166 0.000 2.440 319 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 319 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 319 G C 1.095 176.038 174.900 0.072 0.000 1.154 319 G CA 0.756 45.918 45.100 0.103 0.000 0.767 319 G HN 0.488 nan 8.290 nan 0.000 0.552 320 N N 1.112 119.841 118.700 0.049 0.000 2.389 320 N HA 0.067 4.807 4.740 -0.000 0.000 0.260 320 N C -0.109 175.455 175.510 0.090 0.000 1.191 320 N CA -0.282 52.777 53.050 0.016 0.000 0.885 320 N CB 0.071 38.491 38.487 -0.111 0.000 1.162 320 N HN 0.179 nan 8.380 nan 0.000 0.512 321 N N 0.971 119.775 118.700 0.175 0.000 2.704 321 N HA -0.218 4.522 4.740 -0.000 0.000 0.259 321 N C -0.310 175.359 175.510 0.265 0.000 0.957 321 N CA 0.684 53.886 53.050 0.253 0.000 0.804 321 N CB -0.498 38.098 38.487 0.181 0.000 0.917 321 N HN 0.387 nan 8.380 nan 0.000 0.545 322 A N -0.752 122.256 122.820 0.312 0.000 2.435 322 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 322 A C -0.265 177.533 177.584 0.357 0.000 1.147 322 A CA -0.546 51.685 52.037 0.324 0.000 0.775 322 A CB 2.072 21.262 19.000 0.317 0.000 1.340 322 A HN 0.009 nan 8.150 nan 0.000 0.427 323 V N 0.849 120.892 119.914 0.215 0.000 2.407 323 V HA 0.611 4.731 4.120 -0.000 0.000 0.291 323 V C 0.595 176.536 176.094 -0.254 0.000 1.018 323 V CA -0.061 62.162 62.300 -0.127 0.000 0.842 323 V CB 1.482 33.198 31.823 -0.178 0.000 0.996 323 V HN 1.203 nan 8.190 nan 0.000 0.426 324 G N 5.445 113.914 108.800 -0.552 0.000 2.343 324 G HA2 0.698 4.658 3.960 -0.000 0.000 0.319 324 G HA3 0.698 4.658 3.960 -0.000 0.000 0.319 324 G C -0.974 173.448 174.900 -0.797 0.000 1.126 324 G CA -0.443 44.057 45.100 -1.000 0.000 0.889 324 G HN 0.569 nan 8.290 nan 0.000 0.457 325 L N 1.261 122.081 121.223 -0.671 0.000 2.346 325 L HA 0.843 5.183 4.340 -0.000 0.000 0.274 325 L C 0.142 176.821 176.870 -0.319 0.000 1.007 325 L CA -0.915 53.639 54.840 -0.476 0.000 0.818 325 L CB 2.215 43.922 42.059 -0.587 0.000 1.284 325 L HN 0.680 nan 8.230 nan 0.000 0.424 326 A N 1.942 124.666 122.820 -0.161 0.000 2.589 326 A HA 0.534 4.854 4.320 -0.000 0.000 0.296 326 A C -1.283 176.353 177.584 0.087 0.000 1.062 326 A CA -0.786 51.199 52.037 -0.087 0.000 0.686 326 A CB 1.720 20.420 19.000 -0.499 0.000 1.282 326 A HN 0.457 nan 8.150 nan 0.000 0.404 327 K N 1.553 122.018 120.400 0.108 0.000 2.402 327 K HA 0.322 4.642 4.320 -0.000 0.000 0.279 327 K C 0.742 177.379 176.600 0.062 0.000 1.082 327 K CA 0.530 56.805 56.287 -0.019 0.000 1.080 327 K CB 0.304 32.805 32.500 0.001 0.000 0.899 327 K HN 0.892 nan 8.250 nan 0.000 0.469 328 A N 4.601 127.444 122.820 0.038 0.000 2.386 328 A HA 0.230 4.550 4.320 -0.000 0.000 0.246 328 A C 0.904 178.554 177.584 0.110 0.000 1.089 328 A CA -0.467 51.689 52.037 0.199 0.000 0.790 328 A CB -0.044 19.136 19.000 0.299 0.000 1.042 328 A HN 0.750 nan 8.150 nan 0.000 0.497 329 I N 0.000 120.615 120.570 0.075 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 329 I CB 0.000 37.883 38.000 -0.194 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494