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 3kl5_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.471 174.600 -0.216 0.000 1.055 3 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 3 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 4 D N 1.828 122.068 120.400 -0.267 0.000 2.844 4 D HA 0.079 4.719 4.640 -0.000 0.000 0.217 4 D C 0.122 176.207 176.300 -0.357 0.000 1.121 4 D CA 0.648 54.424 54.000 -0.373 0.000 0.829 4 D CB 0.338 40.957 40.800 -0.302 0.000 1.194 4 D HN 0.519 nan 8.370 nan 0.000 0.513 5 V N 3.100 122.721 119.914 -0.488 0.000 2.383 5 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 5 V C 0.515 176.475 176.094 -0.224 0.000 1.036 5 V CA -0.304 61.781 62.300 -0.359 0.000 0.889 5 V CB 1.633 33.153 31.823 -0.505 0.000 0.985 5 V HN 0.489 nan 8.190 nan 0.000 0.459 6 T N 5.047 119.527 114.554 -0.124 0.000 2.767 6 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 6 T C -0.262 174.428 174.700 -0.017 0.000 0.973 6 T CA -0.308 61.750 62.100 -0.070 0.000 0.996 6 T CB 1.346 70.176 68.868 -0.062 0.000 0.927 6 T HN 0.328 nan 8.240 nan 0.000 0.456 7 V N 4.709 124.630 119.914 0.012 0.000 2.313 7 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 7 V C 0.128 176.238 176.094 0.027 0.000 1.017 7 V CA -1.015 61.306 62.300 0.036 0.000 0.823 7 V CB 1.087 32.956 31.823 0.076 0.000 1.010 7 V HN 0.743 nan 8.190 nan 0.000 0.443 8 N N 4.372 123.081 118.700 0.015 0.000 2.462 8 N HA 0.173 4.913 4.740 -0.000 0.000 0.242 8 N C 0.766 176.287 175.510 0.018 0.000 1.010 8 N CA -0.154 52.905 53.050 0.014 0.000 0.939 8 N CB 1.837 40.328 38.487 0.007 0.000 1.127 8 N HN 0.349 nan 8.380 nan 0.000 0.509 9 V N 2.382 122.311 119.914 0.025 0.000 2.867 9 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 9 V C 1.636 177.742 176.094 0.021 0.000 1.099 9 V CA 1.447 63.763 62.300 0.027 0.000 1.122 9 V CB -0.363 31.478 31.823 0.031 0.000 0.708 9 V HN 0.581 nan 8.190 nan 0.000 0.490 10 S N -0.384 115.327 115.700 0.017 0.000 2.503 10 S HA 0.320 4.790 4.470 -0.000 0.000 0.215 10 S C 1.260 175.868 174.600 0.014 0.000 1.003 10 S CA 0.413 58.622 58.200 0.015 0.000 0.910 10 S CB 0.216 63.423 63.200 0.013 0.000 0.790 10 S HN 0.522 nan 8.310 nan 0.000 0.514 11 A N 2.518 125.345 122.820 0.013 0.000 2.671 11 A HA 0.323 4.642 4.320 -0.000 0.000 0.306 11 A C -0.008 177.585 177.584 0.015 0.000 1.473 11 A CA -0.233 51.810 52.037 0.011 0.000 1.155 11 A CB -0.221 18.783 19.000 0.007 0.000 1.123 11 A HN 0.353 nan 8.150 nan 0.000 0.545 12 E N 1.959 122.172 120.200 0.021 0.000 2.301 12 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 12 E C 0.153 176.774 176.600 0.035 0.000 1.030 12 E CA -0.504 55.914 56.400 0.032 0.000 0.852 12 E CB 1.215 30.936 29.700 0.036 0.000 1.060 12 E HN 0.518 nan 8.360 nan 0.000 0.401 13 K N 1.295 121.723 120.400 0.047 0.000 2.750 13 K HA 0.149 4.469 4.320 -0.000 0.000 0.272 13 K C 0.125 176.770 176.600 0.076 0.000 0.975 13 K CA -0.484 55.834 56.287 0.051 0.000 1.410 13 K CB -0.333 32.191 32.500 0.041 0.000 3.286 13 K HN 0.524 nan 8.250 nan 0.000 1.039 14 Q N 1.832 121.688 119.800 0.092 0.000 2.394 14 Q HA 0.192 4.532 4.340 -0.000 0.000 0.248 14 Q C -0.345 175.737 176.000 0.137 0.000 0.992 14 Q CA -0.155 55.715 55.803 0.112 0.000 0.888 14 Q CB 0.738 29.541 28.738 0.108 0.000 1.257 14 Q HN 0.132 nan 8.270 nan 0.000 0.462 15 V N 3.263 123.256 119.914 0.131 0.000 2.546 15 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 15 V C 0.420 176.587 176.094 0.120 0.000 1.050 15 V CA -0.752 61.632 62.300 0.140 0.000 0.981 15 V CB 1.161 33.061 31.823 0.128 0.000 0.990 15 V HN 0.688 nan 8.190 nan 0.000 0.474 16 I N 5.909 126.552 120.570 0.123 0.000 2.342 16 I HA 0.380 4.549 4.170 -0.000 0.000 0.291 16 I C 1.232 177.320 176.117 -0.048 0.000 1.010 16 I CA -0.071 61.240 61.300 0.018 0.000 1.308 16 I CB 1.394 39.436 38.000 0.071 0.000 1.400 16 I HN 0.660 nan 8.210 nan 0.000 0.488 17 R N 3.877 124.254 120.500 -0.205 0.000 2.140 17 R HA 0.323 4.663 4.340 -0.000 0.000 0.213 17 R C 0.893 176.969 176.300 -0.374 0.000 1.059 17 R CA 0.451 56.393 56.100 -0.265 0.000 1.000 17 R CB 0.237 30.316 30.300 -0.368 0.000 0.910 17 R HN 0.903 nan 8.270 nan 0.000 0.455 18 G N -0.085 108.372 108.800 -0.572 0.000 2.302 18 G HA2 0.139 4.099 3.960 -0.000 0.000 0.276 18 G HA3 0.139 4.099 3.960 -0.000 0.000 0.276 18 G C -1.641 172.688 174.900 -0.953 0.000 1.316 18 G CA -1.007 43.766 45.100 -0.545 0.000 0.988 18 G HN 0.021 nan 8.290 nan 0.000 0.479 19 F N -0.072 119.752 119.950 -0.211 0.000 2.591 19 F HA 0.807 5.333 4.527 -0.000 0.000 0.309 19 F C 0.772 176.332 175.800 -0.400 0.000 1.098 19 F CA 0.502 58.353 58.000 -0.248 0.000 0.937 19 F CB 2.323 41.210 39.000 -0.188 0.000 1.250 19 F HN 1.319 nan 8.300 nan 0.000 0.447 20 G N 0.219 108.771 108.800 -0.413 0.000 2.450 20 G HA2 0.621 4.581 3.960 -0.000 0.000 0.273 20 G HA3 0.621 4.581 3.960 -0.000 0.000 0.273 20 G C -1.217 173.427 174.900 -0.427 0.000 1.221 20 G CA -0.018 44.626 45.100 -0.760 0.000 0.900 20 G HN 1.067 nan 8.290 nan 0.000 0.483 21 G N -1.410 107.406 108.800 0.026 0.000 2.749 21 G HA2 0.653 4.613 3.960 -0.000 0.000 0.300 21 G HA3 0.653 4.613 3.960 -0.000 0.000 0.300 21 G C -1.150 173.893 174.900 0.238 0.000 1.352 21 G CA -0.229 45.018 45.100 0.245 0.000 0.789 21 G HN 0.939 nan 8.290 nan 0.000 0.509 22 M N 0.269 120.002 119.600 0.221 0.000 2.409 22 M HA 0.660 5.140 4.480 -0.000 0.000 0.329 22 M C -0.702 175.651 176.300 0.089 0.000 1.180 22 M CA -0.618 54.748 55.300 0.110 0.000 1.053 22 M CB 1.636 34.252 32.600 0.028 0.000 1.586 22 M HN 0.528 nan 8.290 nan 0.000 0.461 23 N N 1.295 120.021 118.700 0.043 0.000 2.354 23 N HA 0.336 5.076 4.740 -0.000 0.000 0.287 23 N C -1.998 173.490 175.510 -0.038 0.000 1.016 23 N CA -0.373 52.688 53.050 0.018 0.000 0.871 23 N CB 0.814 39.331 38.487 0.050 0.000 1.299 23 N HN 0.647 nan 8.380 nan 0.000 0.482 24 H N 4.795 123.758 119.070 -0.177 0.000 2.917 24 H HA 0.334 4.890 4.556 -0.000 0.000 0.279 24 H C -2.229 172.952 175.328 -0.244 0.000 1.211 24 H CA -1.830 54.060 56.048 -0.264 0.000 1.534 24 H CB 1.632 31.151 29.762 -0.404 0.000 1.581 24 H HN 0.526 nan 8.280 nan 0.000 0.510 25 P HA -0.070 nan 4.420 nan 0.000 0.217 25 P C 1.351 178.675 177.300 0.039 0.000 1.150 25 P CA 1.505 64.596 63.100 -0.016 0.000 0.832 25 P CB 0.397 32.072 31.700 -0.043 0.000 0.787 26 A N -0.709 122.186 122.820 0.126 0.000 1.845 26 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 26 A C 1.929 179.626 177.584 0.189 0.000 1.195 26 A CA 1.551 53.677 52.037 0.148 0.000 0.616 26 A CB -1.847 17.237 19.000 0.141 0.000 0.832 26 A HN 0.182 nan 8.150 nan 0.000 0.443 27 W N -1.671 119.503 121.300 -0.210 0.000 2.737 27 W HA 0.463 5.123 4.660 -0.000 0.000 0.262 27 W C 2.168 178.449 176.519 -0.397 0.000 1.282 27 W CA 0.366 57.475 57.345 -0.392 0.000 1.386 27 W CB -0.533 28.516 29.460 -0.684 0.000 1.099 27 W HN 0.456 nan 8.180 nan 0.000 0.621 28 A N -1.071 121.605 122.820 -0.241 0.000 2.312 28 A HA 0.560 4.880 4.320 -0.000 0.000 0.215 28 A C 1.040 178.479 177.584 -0.241 0.000 1.256 28 A CA 0.632 52.399 52.037 -0.451 0.000 0.966 28 A CB -0.255 18.142 19.000 -1.004 0.000 1.053 28 A HN 0.350 nan 8.150 nan 0.000 0.510 29 G N 0.486 109.206 108.800 -0.134 0.000 3.172 29 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 29 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 29 G C -0.742 174.107 174.900 -0.086 0.000 1.009 29 G CA -0.104 44.946 45.100 -0.083 0.000 0.787 29 G HN 0.461 nan 8.290 nan 0.000 0.559 30 D N 0.520 120.890 120.400 -0.050 0.000 2.419 30 D HA 0.258 4.897 4.640 -0.000 0.000 0.236 30 D C 1.573 177.851 176.300 -0.036 0.000 1.165 30 D CA 0.032 54.011 54.000 -0.036 0.000 0.882 30 D CB 0.404 41.194 40.800 -0.017 0.000 1.201 30 D HN 0.540 nan 8.370 nan 0.000 0.443 31 L N 1.687 122.896 121.223 -0.023 0.000 2.461 31 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 31 L C 1.317 178.179 176.870 -0.012 0.000 1.197 31 L CA -0.335 54.489 54.840 -0.026 0.000 0.836 31 L CB 0.270 42.323 42.059 -0.011 0.000 1.105 31 L HN 0.507 nan 8.230 nan 0.000 0.477 32 T N -0.677 113.862 114.554 -0.025 0.000 2.828 32 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 32 T C 1.214 175.912 174.700 -0.004 0.000 1.019 32 T CA -0.213 61.878 62.100 -0.014 0.000 1.031 32 T CB 1.460 70.314 68.868 -0.023 0.000 1.001 32 T HN 0.652 nan 8.240 nan 0.000 0.531 33 A N 1.457 124.282 122.820 0.008 0.000 1.892 33 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 33 A C 2.683 180.272 177.584 0.008 0.000 1.188 33 A CA 2.318 54.368 52.037 0.021 0.000 0.631 33 A CB -1.638 17.375 19.000 0.022 0.000 0.822 33 A HN 1.326 nan 8.150 nan 0.000 0.447 34 A N -1.030 121.782 122.820 -0.014 0.000 1.930 34 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 34 A C 2.103 179.644 177.584 -0.071 0.000 1.175 34 A CA 1.637 53.653 52.037 -0.034 0.000 0.627 34 A CB -0.551 18.427 19.000 -0.038 0.000 0.815 34 A HN 0.670 nan 8.150 nan 0.000 0.443 35 Q N -0.630 119.123 119.800 -0.079 0.000 2.170 35 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 35 Q C 2.255 178.154 176.000 -0.168 0.000 0.976 35 Q CA 1.337 57.062 55.803 -0.131 0.000 0.858 35 Q CB -0.157 28.514 28.738 -0.113 0.000 0.907 35 Q HN 0.632 nan 8.270 nan 0.000 0.433 36 R N 0.388 120.845 120.500 -0.072 0.000 2.092 36 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 36 R C 1.994 178.248 176.300 -0.076 0.000 1.119 36 R CA 0.873 56.978 56.100 0.008 0.000 0.970 36 R CB -0.065 30.327 30.300 0.153 0.000 0.864 36 R HN 0.243 nan 8.270 nan 0.000 0.440 37 E N 0.274 120.420 120.200 -0.089 0.000 2.047 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 37 E C 2.048 178.489 176.600 -0.265 0.000 0.987 37 E CA 1.541 57.853 56.400 -0.147 0.000 0.799 37 E CB -0.304 29.369 29.700 -0.046 0.000 0.752 37 E HN 0.274 nan 8.360 nan 0.000 0.449 38 T N 1.388 115.783 114.554 -0.265 0.000 2.788 38 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 38 T C 1.919 176.313 174.700 -0.511 0.000 1.044 38 T CA 1.432 63.334 62.100 -0.330 0.000 1.139 38 T CB -0.146 68.549 68.868 -0.288 0.000 0.867 38 T HN 0.258 nan 8.240 nan 0.000 0.454 39 A N 0.771 123.195 122.820 -0.660 0.000 1.872 39 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 39 A C 1.718 178.683 177.584 -1.032 0.000 1.187 39 A CA 1.147 52.542 52.037 -1.071 0.000 0.614 39 A CB -0.561 17.599 19.000 -1.400 0.000 0.826 39 A HN 0.503 nan 8.150 nan 0.000 0.442 40 F N -0.089 119.661 119.950 -0.333 0.000 2.717 40 F HA 0.305 4.832 4.527 -0.000 0.000 0.297 40 F C 1.662 177.217 175.800 -0.408 0.000 1.113 40 F CA -0.507 57.311 58.000 -0.303 0.000 1.319 40 F CB -0.680 38.175 39.000 -0.241 0.000 1.097 40 F HN 0.178 nan 8.300 nan 0.000 0.595 41 G N 0.505 109.050 108.800 -0.426 0.000 2.441 41 G HA2 0.004 3.964 3.960 -0.000 0.000 0.243 41 G HA3 0.004 3.964 3.960 -0.000 0.000 0.243 41 G C 0.145 174.960 174.900 -0.142 0.000 1.281 41 G CA -0.164 44.807 45.100 -0.215 0.000 0.854 41 G HN 0.135 nan 8.290 nan 0.000 0.560 42 N N 0.808 119.463 118.700 -0.076 0.000 2.453 42 N HA 0.224 4.963 4.740 -0.000 0.000 0.270 42 N C 0.831 176.251 175.510 -0.151 0.000 1.195 42 N CA 0.004 52.973 53.050 -0.136 0.000 0.902 42 N CB 0.165 38.573 38.487 -0.132 0.000 1.186 42 N HN 0.580 nan 8.380 nan 0.000 0.510 43 G N -0.791 107.934 108.800 -0.124 0.000 2.537 43 G HA2 0.166 4.126 3.960 -0.000 0.000 0.297 43 G HA3 0.166 4.126 3.960 -0.000 0.000 0.297 43 G C -0.448 174.375 174.900 -0.128 0.000 1.310 43 G CA -0.448 44.588 45.100 -0.107 0.000 1.027 43 G HN 0.321 nan 8.290 nan 0.000 0.505 44 Q N -0.111 119.635 119.800 -0.090 0.000 2.349 44 Q HA -0.040 4.300 4.340 -0.000 0.000 0.287 44 Q C 0.165 176.126 176.000 -0.065 0.000 1.044 44 Q CA 0.272 56.034 55.803 -0.069 0.000 0.918 44 Q CB 0.158 28.881 28.738 -0.025 0.000 1.242 44 Q HN 0.618 nan 8.270 nan 0.000 0.405 45 N N 1.578 120.253 118.700 -0.042 0.000 2.741 45 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 45 N C -1.198 174.226 175.510 -0.144 0.000 1.112 45 N CA 1.269 54.291 53.050 -0.046 0.000 0.750 45 N CB -0.645 37.826 38.487 -0.027 0.000 1.119 45 N HN 0.612 nan 8.380 nan 0.000 0.561 46 Q N -0.664 119.023 119.800 -0.188 0.000 2.458 46 Q HA 0.518 4.858 4.340 -0.000 0.000 0.282 46 Q C 1.115 176.915 176.000 -0.335 0.000 1.106 46 Q CA -0.815 54.824 55.803 -0.273 0.000 0.814 46 Q CB 1.324 29.921 28.738 -0.236 0.000 1.425 46 Q HN 0.033 nan 8.270 nan 0.000 0.437 47 L N 0.322 121.270 121.223 -0.458 0.000 2.375 47 L HA 0.165 4.505 4.340 -0.000 0.000 0.215 47 L C 1.018 177.720 176.870 -0.281 0.000 1.108 47 L CA 0.643 55.168 54.840 -0.526 0.000 0.830 47 L CB -0.005 41.386 42.059 -1.112 0.000 0.959 47 L HN 1.085 nan 8.230 nan 0.000 0.457 48 G N 0.363 109.027 108.800 -0.225 0.000 2.273 48 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 48 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 48 G C 0.073 175.089 174.900 0.192 0.000 1.047 48 G CA -0.295 44.775 45.100 -0.050 0.000 0.869 48 G HN 0.049 nan 8.290 nan 0.000 0.502 49 F N 0.879 120.815 119.950 -0.024 0.000 2.529 49 F HA 0.385 4.912 4.527 -0.000 0.000 0.365 49 F C 1.674 177.608 175.800 0.225 0.000 1.102 49 F CA -0.538 57.524 58.000 0.103 0.000 1.271 49 F CB 1.408 40.440 39.000 0.053 0.000 1.120 49 F HN 0.247 nan 8.300 nan 0.000 0.579 50 S N 1.779 117.670 115.700 0.318 0.000 2.603 50 S HA 0.455 4.925 4.470 -0.000 0.000 0.232 50 S C 0.069 174.718 174.600 0.081 0.000 1.016 50 S CA -0.203 58.101 58.200 0.172 0.000 0.976 50 S CB -0.042 63.211 63.200 0.087 0.000 0.921 50 S HN 0.382 nan 8.310 nan 0.000 0.516 51 I N 1.554 122.198 120.570 0.123 0.000 2.686 51 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 51 I C -1.710 174.541 176.117 0.224 0.000 1.114 51 I CA -1.110 60.240 61.300 0.083 0.000 1.038 51 I CB 2.378 40.341 38.000 -0.062 0.000 1.238 51 I HN 0.082 nan 8.210 nan 0.000 0.420 52 L N 5.917 127.256 121.223 0.195 0.000 2.410 52 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 52 L C -0.749 176.122 176.870 0.001 0.000 0.983 52 L CA -0.279 54.664 54.840 0.172 0.000 0.822 52 L CB 1.799 43.888 42.059 0.050 0.000 1.285 52 L HN 0.614 nan 8.230 nan 0.000 0.409 53 R N 5.502 125.932 120.500 -0.118 0.000 2.460 53 R HA 0.840 5.179 4.340 -0.000 0.000 0.303 53 R C -0.945 175.219 176.300 -0.227 0.000 0.968 53 R CA -0.566 55.222 56.100 -0.520 0.000 0.889 53 R CB 1.063 31.051 30.300 -0.521 0.000 1.123 53 R HN 0.830 nan 8.270 nan 0.000 0.455 54 I N -0.491 119.930 120.570 -0.249 0.000 3.145 54 I HA 0.525 4.695 4.170 -0.000 0.000 0.313 54 I C -1.041 175.012 176.117 -0.108 0.000 1.122 54 I CA -1.375 59.849 61.300 -0.127 0.000 0.987 54 I CB 2.196 40.146 38.000 -0.084 0.000 1.236 54 I HN 0.800 nan 8.210 nan 0.000 0.453 55 H N 0.828 119.720 119.070 -0.297 0.000 2.499 55 H HA 0.711 5.267 4.556 -0.000 0.000 0.340 55 H C -1.304 173.770 175.328 -0.424 0.000 1.148 55 H CA -1.104 54.785 56.048 -0.266 0.000 1.215 55 H CB 1.725 31.206 29.762 -0.470 0.000 1.529 55 H HN 0.432 nan 8.280 nan 0.000 0.510 56 V N 3.730 123.291 119.914 -0.588 0.000 2.356 56 V HA -0.007 4.113 4.120 -0.000 0.000 0.258 56 V C 0.545 176.479 176.094 -0.267 0.000 1.065 56 V CA -0.354 61.388 62.300 -0.929 0.000 0.935 56 V CB 0.095 31.430 31.823 -0.813 0.000 1.061 56 V HN 0.872 nan 8.190 nan 0.000 0.484 57 D N 4.154 124.405 120.400 -0.248 0.000 2.423 57 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 57 D C 1.440 178.009 176.300 0.448 0.000 1.142 57 D CA -0.039 54.075 54.000 0.189 0.000 0.884 57 D CB 1.206 42.122 40.800 0.194 0.000 1.199 57 D HN 0.774 nan 8.370 nan 0.000 0.438 58 E N 2.015 122.424 120.200 0.348 0.000 2.347 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 58 E C 0.104 176.854 176.600 0.251 0.000 1.008 58 E CA 0.266 56.852 56.400 0.309 0.000 0.852 58 E CB 0.053 29.876 29.700 0.205 0.000 0.783 58 E HN 0.143 nan 8.360 nan 0.000 0.505 59 N N 1.109 119.894 118.700 0.140 0.000 2.511 59 N HA 0.079 4.819 4.740 -0.000 0.000 0.249 59 N C 0.529 175.825 175.510 -0.356 0.000 0.971 59 N CA -0.626 52.399 53.050 -0.042 0.000 0.938 59 N CB 0.969 39.458 38.487 0.003 0.000 1.131 59 N HN 0.064 nan 8.380 nan 0.000 0.505 60 R N 2.304 122.340 120.500 -0.773 0.000 2.185 60 R HA -0.125 4.215 4.340 -0.000 0.000 0.247 60 R C 0.598 176.366 176.300 -0.886 0.000 1.159 60 R CA 1.182 56.256 56.100 -1.710 0.000 0.988 60 R CB -0.372 28.975 30.300 -1.589 0.000 0.871 60 R HN 0.401 nan 8.270 nan 0.000 0.458 61 N N 0.633 119.097 118.700 -0.393 0.000 2.520 61 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 61 N C 0.616 176.172 175.510 0.076 0.000 1.068 61 N CA 0.813 53.799 53.050 -0.107 0.000 0.911 61 N CB -0.158 38.306 38.487 -0.037 0.000 0.961 61 N HN 0.383 nan 8.380 nan 0.000 0.446 62 N N -0.468 118.202 118.700 -0.049 0.000 2.405 62 N HA -0.015 4.725 4.740 -0.000 0.000 0.175 62 N C 1.296 176.779 175.510 -0.045 0.000 1.051 62 N CA 0.027 53.062 53.050 -0.026 0.000 0.899 62 N CB -0.114 38.379 38.487 0.010 0.000 1.000 62 N HN 0.237 nan 8.380 nan 0.000 0.451 63 W N 2.145 123.322 121.300 -0.205 0.000 2.305 63 W HA -0.235 4.425 4.660 -0.000 0.000 0.308 63 W C 2.141 178.563 176.519 -0.162 0.000 1.226 63 W CA 0.918 58.086 57.345 -0.295 0.000 1.253 63 W CB -1.654 27.348 29.460 -0.764 0.000 1.146 63 W HN 0.305 nan 8.180 nan 0.000 0.507 64 Y N 0.705 121.124 120.300 0.199 0.000 2.298 64 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 64 Y C 1.897 177.912 175.900 0.192 0.000 1.164 64 Y CA 1.826 60.120 58.100 0.323 0.000 1.229 64 Y CB -1.281 37.336 38.460 0.261 0.000 0.977 64 Y HN -0.070 nan 8.280 nan 0.000 0.538 65 K N 0.273 120.282 120.400 -0.652 0.000 2.362 65 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 65 K C 1.398 177.910 176.600 -0.147 0.000 1.046 65 K CA 1.053 57.045 56.287 -0.493 0.000 0.952 65 K CB -0.014 32.176 32.500 -0.517 0.000 0.753 65 K HN 0.474 nan 8.250 nan 0.000 0.466 66 E N 0.396 120.556 120.200 -0.067 0.000 2.442 66 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 66 E C 1.967 178.577 176.600 0.016 0.000 1.030 66 E CA 0.356 56.740 56.400 -0.026 0.000 0.869 66 E CB 0.125 29.816 29.700 -0.015 0.000 0.857 66 E HN 0.037 nan 8.360 nan 0.000 0.505 67 V N 1.588 121.536 119.914 0.057 0.000 2.270 67 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 67 V C 2.297 178.407 176.094 0.026 0.000 1.043 67 V CA 1.746 64.076 62.300 0.051 0.000 1.014 67 V CB -0.416 31.461 31.823 0.090 0.000 0.645 67 V HN 0.215 nan 8.190 nan 0.000 0.447 68 E N -0.080 120.145 120.200 0.042 0.000 2.070 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 68 E C 2.332 178.953 176.600 0.035 0.000 1.004 68 E CA 2.058 58.481 56.400 0.037 0.000 0.805 68 E CB -0.258 29.471 29.700 0.048 0.000 0.744 68 E HN 0.573 nan 8.360 nan 0.000 0.451 69 T N 0.470 115.048 114.554 0.039 0.000 2.777 69 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 69 T C 1.883 176.588 174.700 0.008 0.000 1.040 69 T CA 1.167 63.305 62.100 0.063 0.000 1.141 69 T CB -0.193 68.724 68.868 0.082 0.000 0.868 69 T HN 0.255 nan 8.240 nan 0.000 0.444 70 A N 1.572 124.380 122.820 -0.020 0.000 1.902 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 70 A C 2.252 179.787 177.584 -0.083 0.000 1.181 70 A CA 1.654 53.651 52.037 -0.067 0.000 0.623 70 A CB -0.470 18.504 19.000 -0.043 0.000 0.818 70 A HN 0.418 nan 8.150 nan 0.000 0.443 71 K N -0.557 119.815 120.400 -0.046 0.000 2.063 71 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 71 K C 2.471 179.050 176.600 -0.035 0.000 1.048 71 K CA 1.472 57.734 56.287 -0.042 0.000 0.928 71 K CB -0.216 32.270 32.500 -0.025 0.000 0.713 71 K HN 0.466 nan 8.250 nan 0.000 0.442 72 S N 0.165 115.862 115.700 -0.005 0.000 2.382 72 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 72 S C 1.952 176.573 174.600 0.034 0.000 1.027 72 S CA 1.240 59.483 58.200 0.072 0.000 0.991 72 S CB -0.155 63.138 63.200 0.154 0.000 0.823 72 S HN 0.399 nan 8.310 nan 0.000 0.469 73 A N 0.752 123.406 122.820 -0.277 0.000 1.877 73 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 73 A C 2.322 179.756 177.584 -0.250 0.000 1.186 73 A CA 1.770 53.401 52.037 -0.676 0.000 0.620 73 A CB -1.037 17.342 19.000 -1.036 0.000 0.822 73 A HN 0.439 nan 8.150 nan 0.000 0.443 74 V N 0.442 120.268 119.914 -0.147 0.000 2.295 74 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 74 V C 2.511 178.580 176.094 -0.041 0.000 1.049 74 V CA 2.379 64.639 62.300 -0.066 0.000 1.024 74 V CB -0.756 31.037 31.823 -0.050 0.000 0.648 74 V HN 0.717 nan 8.190 nan 0.000 0.447 75 K N -0.666 119.701 120.400 -0.055 0.000 2.144 75 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 75 K C 1.904 178.407 176.600 -0.161 0.000 1.047 75 K CA 2.021 58.242 56.287 -0.109 0.000 0.927 75 K CB -0.216 32.203 32.500 -0.134 0.000 0.716 75 K HN 0.604 nan 8.250 nan 0.000 0.454 76 H N -1.903 117.152 119.070 -0.025 0.000 2.551 76 H HA 0.116 4.671 4.556 -0.000 0.000 0.271 76 H C 0.985 176.320 175.328 0.012 0.000 0.984 76 H CA 0.793 56.849 56.048 0.013 0.000 1.164 76 H CB 1.095 30.902 29.762 0.075 0.000 1.437 76 H HN 0.581 nan 8.280 nan 0.000 0.550 77 G N 0.810 109.656 108.800 0.077 0.000 2.157 77 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 77 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 77 G C 0.463 175.391 174.900 0.047 0.000 0.982 77 G CA 0.131 45.265 45.100 0.056 0.000 0.650 77 G HN 0.624 nan 8.290 nan 0.000 0.527 78 A N 0.254 123.085 122.820 0.018 0.000 2.371 78 A HA 0.750 5.070 4.320 -0.000 0.000 0.257 78 A C 0.810 178.382 177.584 -0.020 0.000 1.089 78 A CA 0.053 52.084 52.037 -0.010 0.000 0.794 78 A CB 0.235 19.172 19.000 -0.105 0.000 1.029 78 A HN 1.560 nan 8.150 nan 0.000 0.488 79 I N -0.254 120.311 120.570 -0.009 0.000 2.577 79 I HA 0.691 4.861 4.170 -0.000 0.000 0.300 79 I C -0.684 175.491 176.117 0.097 0.000 0.990 79 I CA -0.799 60.523 61.300 0.037 0.000 1.283 79 I CB 1.345 39.284 38.000 -0.102 0.000 1.411 79 I HN 0.234 nan 8.210 nan 0.000 0.515 80 V N 5.336 125.355 119.914 0.176 0.000 2.604 80 V HA 0.589 4.708 4.120 -0.000 0.000 0.305 80 V C -0.389 175.919 176.094 0.357 0.000 1.043 80 V CA -0.474 61.938 62.300 0.187 0.000 0.888 80 V CB 1.272 33.136 31.823 0.068 0.000 0.995 80 V HN 0.791 nan 8.190 nan 0.000 0.429 81 F N 1.964 122.013 119.950 0.165 0.000 2.629 81 F HA 1.032 5.558 4.527 -0.000 0.000 0.316 81 F C -0.344 175.543 175.800 0.145 0.000 1.081 81 F CA -1.071 57.037 58.000 0.180 0.000 0.954 81 F CB 1.884 41.029 39.000 0.243 0.000 1.337 81 F HN 0.673 nan 8.300 nan 0.000 0.474 82 A N 1.100 123.968 122.820 0.079 0.000 2.475 82 A HA 0.793 5.113 4.320 -0.000 0.000 0.301 82 A C -1.426 176.149 177.584 -0.015 0.000 1.059 82 A CA -0.761 51.225 52.037 -0.085 0.000 0.710 82 A CB 1.613 20.570 19.000 -0.071 0.000 1.288 82 A HN 0.800 nan 8.150 nan 0.000 0.408 83 S N 2.406 118.091 115.700 -0.026 0.000 2.561 83 S HA 0.754 5.224 4.470 -0.000 0.000 0.303 83 S C -2.963 171.696 174.600 0.098 0.000 1.110 83 S CA -1.020 57.195 58.200 0.025 0.000 1.034 83 S CB 2.036 65.258 63.200 0.036 0.000 1.010 83 S HN 0.594 nan 8.310 nan 0.000 0.482 84 P HA 0.248 nan 4.420 nan 0.000 0.288 84 P C 0.118 177.497 177.300 0.131 0.000 1.267 84 P CA -0.559 62.641 63.100 0.167 0.000 0.815 84 P CB 0.933 32.749 31.700 0.194 0.000 0.989 85 W N 1.475 122.771 121.300 -0.007 0.000 2.644 85 W HA 0.094 4.754 4.660 -0.000 0.000 0.279 85 W C 0.141 176.708 176.519 0.079 0.000 1.164 85 W CA 0.448 57.724 57.345 -0.116 0.000 1.457 85 W CB 0.302 29.697 29.460 -0.110 0.000 1.087 85 W HN 0.319 nan 8.180 nan 0.000 0.573 86 N N -0.203 118.726 118.700 0.382 0.000 2.225 86 N HA 0.301 5.041 4.740 -0.000 0.000 0.298 86 N C -2.701 172.926 175.510 0.194 0.000 1.076 86 N CA -1.500 51.715 53.050 0.276 0.000 0.792 86 N CB 1.723 40.378 38.487 0.280 0.000 1.498 86 N HN -0.369 nan 8.380 nan 0.000 0.474 87 P HA 0.224 nan 4.420 nan 0.000 0.271 87 P C -2.484 174.804 177.300 -0.020 0.000 1.233 87 P CA -0.758 62.323 63.100 -0.032 0.000 0.789 87 P CB -0.265 31.303 31.700 -0.219 0.000 0.951 88 P HA -0.045 nan 4.420 nan 0.000 0.265 88 P C 0.821 178.144 177.300 0.039 0.000 1.193 88 P CA 0.503 63.610 63.100 0.013 0.000 0.765 88 P CB 0.021 31.745 31.700 0.039 0.000 0.823 89 S N 2.463 118.197 115.700 0.058 0.000 2.392 89 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 89 S C 1.358 175.985 174.600 0.046 0.000 1.041 89 S CA 1.793 60.027 58.200 0.057 0.000 1.026 89 S CB -1.141 62.097 63.200 0.063 0.000 0.845 89 S HN 0.646 nan 8.310 nan 0.000 0.465 90 D N 1.237 121.666 120.400 0.048 0.000 2.384 90 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 90 D C 1.477 177.805 176.300 0.047 0.000 0.976 90 D CA 0.789 54.818 54.000 0.047 0.000 0.915 90 D CB -0.324 40.506 40.800 0.051 0.000 0.896 90 D HN 0.492 nan 8.370 nan 0.000 0.523 91 M N 0.360 119.985 119.600 0.042 0.000 2.371 91 M HA 0.130 4.610 4.480 -0.000 0.000 0.246 91 M C -0.013 176.287 176.300 -0.001 0.000 1.103 91 M CA 0.018 55.341 55.300 0.038 0.000 1.010 91 M CB 1.601 34.233 32.600 0.052 0.000 1.457 91 M HN -0.204 nan 8.290 nan 0.000 0.486 92 V N 2.089 122.004 119.914 0.002 0.000 2.435 92 V HA 0.270 4.390 4.120 -0.000 0.000 0.290 92 V C -0.088 176.014 176.094 0.013 0.000 1.030 92 V CA -0.782 61.513 62.300 -0.007 0.000 0.881 92 V CB 1.500 33.335 31.823 0.020 0.000 0.983 92 V HN 0.317 nan 8.190 nan 0.000 0.445 93 E N 2.112 122.316 120.200 0.007 0.000 2.263 93 E HA 0.661 5.011 4.350 -0.000 0.000 0.264 93 E C -0.501 176.158 176.600 0.099 0.000 0.923 93 E CA -0.802 55.615 56.400 0.029 0.000 0.802 93 E CB 2.021 31.715 29.700 -0.009 0.000 1.228 93 E HN 0.625 nan 8.360 nan 0.000 0.417 94 T N -0.493 114.124 114.554 0.104 0.000 2.874 94 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 94 T C -0.147 174.690 174.700 0.229 0.000 0.994 94 T CA -0.616 61.574 62.100 0.149 0.000 1.015 94 T CB 0.229 69.129 68.868 0.052 0.000 1.028 94 T HN 0.572 nan 8.240 nan 0.000 0.523 95 F N -0.832 119.076 119.950 -0.069 0.000 2.713 95 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 95 F C -1.133 174.601 175.800 -0.109 0.000 1.141 95 F CA -1.527 56.416 58.000 -0.095 0.000 0.939 95 F CB 1.195 40.125 39.000 -0.116 0.000 1.325 95 F HN 0.592 nan 8.300 nan 0.000 0.453 96 N N 2.061 120.640 118.700 -0.201 0.000 2.415 96 N HA 0.219 4.959 4.740 -0.000 0.000 0.246 96 N C -1.148 174.086 175.510 -0.459 0.000 1.078 96 N CA -0.337 52.516 53.050 -0.327 0.000 0.942 96 N CB 0.644 39.045 38.487 -0.144 0.000 1.140 96 N HN 0.776 nan 8.380 nan 0.000 0.501 97 R N 3.582 123.613 120.500 -0.780 0.000 2.280 97 R HA 0.192 4.532 4.340 -0.000 0.000 0.326 97 R C -0.424 175.622 176.300 -0.423 0.000 1.080 97 R CA -0.368 55.333 56.100 -0.666 0.000 1.002 97 R CB -0.183 29.474 30.300 -1.071 0.000 1.136 97 R HN 0.629 nan 8.270 nan 0.000 0.509 98 N N 3.216 121.763 118.700 -0.255 0.000 2.716 98 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 98 N C 0.630 176.035 175.510 -0.175 0.000 1.033 98 N CA 1.587 54.527 53.050 -0.184 0.000 0.727 98 N CB -1.078 37.303 38.487 -0.178 0.000 0.950 98 N HN 1.053 nan 8.380 nan 0.000 0.541 99 G N -1.088 107.605 108.800 -0.179 0.000 2.234 99 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 99 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 99 G C -0.342 174.455 174.900 -0.172 0.000 0.997 99 G CA 0.310 45.321 45.100 -0.148 0.000 0.623 99 G HN 0.643 nan 8.290 nan 0.000 0.514 100 D N 1.267 121.524 120.400 -0.239 0.000 2.295 100 D HA 0.531 5.170 4.640 -0.000 0.000 0.248 100 D C 1.716 177.829 176.300 -0.312 0.000 1.154 100 D CA 0.620 54.470 54.000 -0.250 0.000 0.857 100 D CB 1.062 41.694 40.800 -0.280 0.000 1.117 100 D HN 0.302 nan 8.370 nan 0.000 0.468 101 T N -0.674 113.748 114.554 -0.219 0.000 3.040 101 T HA -0.013 4.337 4.350 -0.000 0.000 0.250 101 T C 1.471 176.072 174.700 -0.165 0.000 1.058 101 T CA 0.356 62.334 62.100 -0.203 0.000 0.988 101 T CB -0.173 68.620 68.868 -0.125 0.000 0.993 101 T HN 0.253 nan 8.240 nan 0.000 0.519 102 S N 1.024 116.639 115.700 -0.142 0.000 2.603 102 S HA 0.517 4.987 4.470 -0.000 0.000 0.220 102 S C 1.019 175.580 174.600 -0.066 0.000 0.967 102 S CA -0.286 57.867 58.200 -0.078 0.000 0.920 102 S CB -0.541 62.631 63.200 -0.047 0.000 0.773 102 S HN 0.714 nan 8.310 nan 0.000 0.529 103 A N 1.929 124.627 122.820 -0.203 0.000 2.492 103 A HA 0.387 4.707 4.320 -0.000 0.000 0.254 103 A C 0.238 177.897 177.584 0.125 0.000 1.091 103 A CA -0.236 51.693 52.037 -0.180 0.000 0.768 103 A CB 0.146 18.624 19.000 -0.871 0.000 1.028 103 A HN 0.531 nan 8.150 nan 0.000 0.498 104 K N 1.738 122.364 120.400 0.377 0.000 2.138 104 K HA 0.558 4.878 4.320 -0.000 0.000 0.263 104 K C 0.097 176.953 176.600 0.425 0.000 0.965 104 K CA -0.518 55.979 56.287 0.350 0.000 0.868 104 K CB 1.667 34.292 32.500 0.207 0.000 1.083 104 K HN 0.920 nan 8.250 nan 0.000 0.443 105 R N 1.427 122.034 120.500 0.179 0.000 2.764 105 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 105 R C -1.485 174.679 176.300 -0.226 0.000 1.014 105 R CA -1.019 55.011 56.100 -0.117 0.000 0.904 105 R CB 0.575 30.645 30.300 -0.384 0.000 1.236 105 R HN 0.394 nan 8.270 nan 0.000 0.466 106 L N 1.770 122.717 121.223 -0.461 0.000 2.367 106 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 106 L C -0.340 176.482 176.870 -0.080 0.000 1.129 106 L CA 0.238 54.859 54.840 -0.365 0.000 0.839 106 L CB 0.625 42.240 42.059 -0.740 0.000 1.133 106 L HN 0.552 nan 8.230 nan 0.000 0.453 107 K N 4.567 124.970 120.400 0.005 0.000 2.451 107 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 107 K C 0.319 177.043 176.600 0.207 0.000 1.020 107 K CA 0.014 56.337 56.287 0.059 0.000 1.008 107 K CB 0.297 32.817 32.500 0.033 0.000 0.917 107 K HN 0.501 nan 8.250 nan 0.000 0.478 108 Y N 1.739 121.962 120.300 -0.128 0.000 2.384 108 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 108 Y C 1.696 177.418 175.900 -0.297 0.000 1.152 108 Y CA 1.173 59.077 58.100 -0.328 0.000 1.258 108 Y CB -0.437 37.861 38.460 -0.270 0.000 0.979 108 Y HN 0.646 nan 8.280 nan 0.000 0.549 109 N N -1.072 117.660 118.700 0.052 0.000 2.235 109 N HA -0.019 4.721 4.740 -0.000 0.000 0.209 109 N C 0.563 176.139 175.510 0.110 0.000 1.122 109 N CA 0.211 53.286 53.050 0.042 0.000 0.845 109 N CB 0.187 38.696 38.487 0.036 0.000 1.004 109 N HN 0.116 nan 8.380 nan 0.000 0.499 110 K N -0.153 120.366 120.400 0.199 0.000 2.413 110 K HA 0.140 4.460 4.320 -0.000 0.000 0.204 110 K C 0.277 177.144 176.600 0.445 0.000 1.041 110 K CA -0.432 56.013 56.287 0.264 0.000 1.082 110 K CB 0.101 32.721 32.500 0.201 0.000 0.871 110 K HN 0.019 nan 8.250 nan 0.000 0.535 111 Y N 1.757 122.189 120.300 0.221 0.000 2.070 111 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 111 Y C 2.526 178.633 175.900 0.345 0.000 1.148 111 Y CA 1.146 59.475 58.100 0.381 0.000 1.125 111 Y CB -0.996 37.646 38.460 0.303 0.000 0.975 111 Y HN 0.092 nan 8.280 nan 0.000 0.492 112 A N 0.105 123.131 122.820 0.343 0.000 1.927 112 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 112 A C 2.491 180.217 177.584 0.236 0.000 1.185 112 A CA 2.536 54.694 52.037 0.202 0.000 0.639 112 A CB -1.306 17.773 19.000 0.131 0.000 0.820 112 A HN 0.431 nan 8.150 nan 0.000 0.451 113 A N -2.258 120.725 122.820 0.272 0.000 2.015 113 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 113 A C 2.088 179.883 177.584 0.351 0.000 1.163 113 A CA 1.583 53.778 52.037 0.263 0.000 0.646 113 A CB -0.584 18.553 19.000 0.229 0.000 0.806 113 A HN 0.770 nan 8.150 nan 0.000 0.448 114 Y N 0.249 120.725 120.300 0.294 0.000 2.314 114 Y HA 0.205 4.754 4.550 -0.000 0.000 0.294 114 Y C 2.488 178.627 175.900 0.399 0.000 1.119 114 Y CA 0.524 58.818 58.100 0.323 0.000 1.179 114 Y CB -0.518 38.118 38.460 0.293 0.000 1.025 114 Y HN 0.274 nan 8.280 nan 0.000 0.541 115 A N 0.235 123.258 122.820 0.340 0.000 1.908 115 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 115 A C 2.139 179.789 177.584 0.109 0.000 1.181 115 A CA 2.072 54.227 52.037 0.195 0.000 0.627 115 A CB -0.841 18.220 19.000 0.101 0.000 0.818 115 A HN 0.535 nan 8.150 nan 0.000 0.445 116 Q N -0.613 119.279 119.800 0.155 0.000 2.119 116 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 116 Q C 1.812 177.920 176.000 0.180 0.000 0.972 116 Q CA 2.378 58.269 55.803 0.147 0.000 0.847 116 Q CB -0.601 28.231 28.738 0.156 0.000 0.903 116 Q HN 0.878 nan 8.270 nan 0.000 0.433 117 H N -0.609 118.542 119.070 0.136 0.000 2.319 117 H HA -0.106 4.449 4.556 -0.000 0.000 0.299 117 H C 1.631 177.055 175.328 0.159 0.000 1.092 117 H CA 2.142 58.311 56.048 0.201 0.000 1.302 117 H CB -0.159 29.744 29.762 0.236 0.000 1.373 117 H HN 0.306 nan 8.280 nan 0.000 0.497 118 L N -0.030 121.203 121.223 0.016 0.000 2.056 118 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 118 L C 2.497 179.351 176.870 -0.027 0.000 1.078 118 L CA 1.036 55.827 54.840 -0.081 0.000 0.749 118 L CB -0.551 41.416 42.059 -0.154 0.000 0.901 118 L HN 0.391 nan 8.230 nan 0.000 0.433 119 N N 0.336 119.045 118.700 0.015 0.000 2.069 119 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 119 N C 1.462 176.995 175.510 0.038 0.000 1.031 119 N CA 1.608 54.675 53.050 0.029 0.000 0.852 119 N CB -0.295 38.218 38.487 0.043 0.000 1.018 119 N HN 0.300 nan 8.380 nan 0.000 0.423 120 D N -0.159 120.295 120.400 0.090 0.000 2.158 120 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 120 D C 1.731 178.064 176.300 0.054 0.000 0.995 120 D CA 0.565 54.669 54.000 0.173 0.000 0.846 120 D CB -0.426 40.575 40.800 0.336 0.000 0.941 120 D HN 0.274 nan 8.370 nan 0.000 0.456 121 F N 1.304 120.997 119.950 -0.428 0.000 2.146 121 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 121 F C 2.213 177.790 175.800 -0.372 0.000 1.096 121 F CA 0.852 58.308 58.000 -0.906 0.000 1.275 121 F CB -0.156 38.166 39.000 -1.129 0.000 1.008 121 F HN -0.228 nan 8.300 nan 0.000 0.480 122 V N -0.129 119.702 119.914 -0.139 0.000 2.255 122 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 122 V C 2.338 178.348 176.094 -0.140 0.000 1.051 122 V CA 2.487 64.716 62.300 -0.119 0.000 1.018 122 V CB -1.296 30.509 31.823 -0.029 0.000 0.641 122 V HN 0.402 nan 8.190 nan 0.000 0.445 123 T N 0.108 114.621 114.554 -0.068 0.000 2.720 123 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 123 T C 1.665 176.339 174.700 -0.042 0.000 1.037 123 T CA 2.225 64.306 62.100 -0.031 0.000 1.144 123 T CB -0.452 68.436 68.868 0.033 0.000 0.864 123 T HN 0.494 nan 8.240 nan 0.000 0.444 124 F N 1.330 121.168 119.950 -0.186 0.000 2.134 124 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 124 F C 2.165 177.809 175.800 -0.261 0.000 1.097 124 F CA 1.160 59.065 58.000 -0.158 0.000 1.264 124 F CB -0.253 38.695 39.000 -0.086 0.000 1.001 124 F HN -0.017 nan 8.300 nan 0.000 0.479 125 M N 0.497 119.926 119.600 -0.286 0.000 2.175 125 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 125 M C 2.212 178.353 176.300 -0.265 0.000 1.063 125 M CA 1.486 56.581 55.300 -0.342 0.000 1.119 125 M CB -1.275 31.066 32.600 -0.432 0.000 1.377 125 M HN 0.185 nan 8.290 nan 0.000 0.415 126 K N 0.595 120.871 120.400 -0.207 0.000 2.009 126 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 126 K C 1.385 177.880 176.600 -0.175 0.000 1.049 126 K CA 1.449 57.645 56.287 -0.151 0.000 0.929 126 K CB -0.042 32.394 32.500 -0.107 0.000 0.714 126 K HN 0.267 nan 8.250 nan 0.000 0.440 127 N N 1.241 119.808 118.700 -0.222 0.000 2.635 127 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 127 N C 0.105 175.452 175.510 -0.271 0.000 1.155 127 N CA 0.746 53.658 53.050 -0.230 0.000 0.927 127 N CB -0.096 38.244 38.487 -0.244 0.000 0.976 127 N HN 0.346 nan 8.380 nan 0.000 0.448 128 N N -0.677 117.851 118.700 -0.287 0.000 2.197 128 N HA 0.100 4.840 4.740 -0.000 0.000 0.228 128 N C 0.333 175.752 175.510 -0.152 0.000 1.212 128 N CA 0.226 53.133 53.050 -0.238 0.000 0.883 128 N CB 1.460 39.763 38.487 -0.307 0.000 1.107 128 N HN 0.128 nan 8.380 nan 0.000 0.519 129 G N 1.114 109.834 108.800 -0.134 0.000 2.171 129 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.238 129 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.238 129 G C -0.432 174.419 174.900 -0.082 0.000 1.039 129 G CA -0.141 44.904 45.100 -0.093 0.000 0.759 129 G HN 0.143 nan 8.290 nan 0.000 0.501 130 V N 0.924 120.781 119.914 -0.097 0.000 2.419 130 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 130 V C -0.455 175.600 176.094 -0.065 0.000 1.017 130 V CA -1.473 60.783 62.300 -0.074 0.000 0.844 130 V CB 1.629 33.401 31.823 -0.084 0.000 1.011 130 V HN 0.334 nan 8.190 nan 0.000 0.429 131 N N 5.344 124.026 118.700 -0.029 0.000 2.555 131 N HA 0.279 5.019 4.740 -0.000 0.000 0.244 131 N C -0.110 175.419 175.510 0.032 0.000 1.114 131 N CA -0.204 52.837 53.050 -0.015 0.000 0.963 131 N CB 1.237 39.718 38.487 -0.009 0.000 1.276 131 N HN 0.599 nan 8.380 nan 0.000 0.510 132 L N 2.010 123.247 121.223 0.024 0.000 2.667 132 L HA -0.170 4.169 4.340 -0.000 0.000 0.278 132 L C 1.650 178.604 176.870 0.140 0.000 1.217 132 L CA 0.273 55.173 54.840 0.100 0.000 0.935 132 L CB 0.237 42.347 42.059 0.086 0.000 1.193 132 L HN 0.531 nan 8.230 nan 0.000 0.493 133 Y N 4.124 124.483 120.300 0.098 0.000 2.293 133 Y HA 0.016 4.566 4.550 -0.000 0.000 0.291 133 Y C 0.959 176.881 175.900 0.037 0.000 1.137 133 Y CA 1.171 59.325 58.100 0.089 0.000 1.202 133 Y CB 0.380 38.942 38.460 0.170 0.000 0.990 133 Y HN 0.678 nan 8.280 nan 0.000 0.537 134 A N -0.508 122.462 122.820 0.251 0.000 2.597 134 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 134 A C -1.994 175.692 177.584 0.170 0.000 1.057 134 A CA -0.554 51.549 52.037 0.109 0.000 0.674 134 A CB 0.495 19.477 19.000 -0.029 0.000 1.278 134 A HN 0.149 nan 8.150 nan 0.000 0.416 135 I N 0.353 120.968 120.570 0.074 0.000 2.769 135 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 135 I C 0.081 176.209 176.117 0.018 0.000 1.128 135 I CA -0.327 61.017 61.300 0.074 0.000 1.031 135 I CB 2.191 40.212 38.000 0.035 0.000 1.235 135 I HN 0.732 nan 8.210 nan 0.000 0.423 136 S N 3.375 119.084 115.700 0.015 0.000 2.646 136 S HA 0.374 4.844 4.470 -0.000 0.000 0.276 136 S C 0.845 175.368 174.600 -0.128 0.000 1.222 136 S CA -0.626 57.540 58.200 -0.056 0.000 1.014 136 S CB 1.754 64.931 63.200 -0.038 0.000 0.991 136 S HN 0.463 nan 8.310 nan 0.000 0.533 137 V N 1.792 121.573 119.914 -0.222 0.000 2.488 137 V HA 0.133 4.253 4.120 -0.000 0.000 0.246 137 V C 0.521 176.363 176.094 -0.420 0.000 1.046 137 V CA 1.309 63.376 62.300 -0.388 0.000 1.053 137 V CB -0.634 30.834 31.823 -0.590 0.000 0.679 137 V HN 0.839 nan 8.190 nan 0.000 0.458 138 Q N -0.318 119.228 119.800 -0.422 0.000 2.507 138 Q HA 0.231 4.571 4.340 -0.000 0.000 0.242 138 Q C -0.929 174.823 176.000 -0.413 0.000 0.911 138 Q CA -0.296 55.267 55.803 -0.400 0.000 1.019 138 Q CB 0.584 28.892 28.738 -0.717 0.000 1.523 138 Q HN 0.359 nan 8.270 nan 0.000 0.459 139 N N 2.971 121.345 118.700 -0.544 0.000 2.452 139 N HA 0.078 4.818 4.740 -0.000 0.000 0.266 139 N C -0.803 174.392 175.510 -0.524 0.000 1.209 139 N CA 0.591 53.172 53.050 -0.783 0.000 0.929 139 N CB 0.440 37.864 38.487 -1.773 0.000 1.063 139 N HN 0.651 nan 8.380 nan 0.000 0.472 140 E N 1.760 121.777 120.200 -0.305 0.000 2.160 140 E HA -0.190 4.160 4.350 -0.000 0.000 0.180 140 E C -1.702 175.042 176.600 0.239 0.000 1.452 140 E CA 0.137 56.568 56.400 0.052 0.000 0.683 140 E CB -0.612 29.285 29.700 0.327 0.000 1.072 140 E HN 0.697 nan 8.360 nan 0.000 0.332 141 P HA -0.157 nan 4.420 nan 0.000 0.230 141 P C 0.527 177.978 177.300 0.252 0.000 1.158 141 P CA 1.331 64.549 63.100 0.195 0.000 0.769 141 P CB 0.171 31.909 31.700 0.062 0.000 0.807 142 D N -2.686 117.872 120.400 0.263 0.000 2.424 142 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 142 D C -0.228 176.303 176.300 0.384 0.000 1.150 142 D CA -0.717 53.541 54.000 0.430 0.000 0.831 142 D CB -0.762 40.298 40.800 0.435 0.000 0.981 142 D HN 0.139 nan 8.370 nan 0.000 0.500 143 Y N 0.500 120.629 120.300 -0.285 0.000 2.911 143 Y HA 0.466 5.016 4.550 -0.000 0.000 0.257 143 Y C -0.132 175.106 175.900 -1.102 0.000 0.920 143 Y CA -0.693 57.054 58.100 -0.587 0.000 1.134 143 Y CB 0.650 38.712 38.460 -0.663 0.000 1.200 143 Y HN 0.054 nan 8.280 nan 0.000 0.625 144 A N -0.189 121.225 122.820 -2.343 0.000 2.577 144 A HA 0.227 4.547 4.320 -0.000 0.000 0.280 144 A C 0.816 177.169 177.584 -2.051 0.000 1.331 144 A CA -0.070 50.477 52.037 -2.484 0.000 0.935 144 A CB -0.811 17.094 19.000 -1.824 0.000 1.082 144 A HN 0.787 nan 8.150 nan 0.000 0.525 145 H N 0.337 118.554 119.070 -1.421 0.000 2.394 145 H HA -0.149 4.407 4.556 -0.000 0.000 0.297 145 H C 1.216 176.251 175.328 -0.488 0.000 1.113 145 H CA 2.077 57.789 56.048 -0.559 0.000 1.277 145 H CB 0.180 29.637 29.762 -0.508 0.000 1.370 145 H HN 0.615 nan 8.280 nan 0.000 0.506 146 E N -1.015 118.825 120.200 -0.600 0.000 2.501 146 E HA 0.105 4.455 4.350 -0.000 0.000 0.200 146 E C -0.345 176.325 176.600 0.117 0.000 1.016 146 E CA -0.183 56.101 56.400 -0.193 0.000 0.921 146 E CB 0.548 30.214 29.700 -0.058 0.000 1.034 146 E HN 0.556 nan 8.360 nan 0.000 0.468 147 W N -1.296 119.990 121.300 -0.023 0.000 4.306 147 W HA 0.373 5.033 4.660 -0.000 0.000 0.388 147 W C -0.696 175.797 176.519 -0.042 0.000 3.087 147 W CA -0.524 56.850 57.345 0.047 0.000 1.215 147 W CB 0.126 29.701 29.460 0.191 0.000 1.955 147 W HN -0.460 nan 8.180 nan 0.000 0.492 148 T N 1.283 116.073 114.554 0.393 0.000 2.772 148 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 148 T C -1.382 173.466 174.700 0.246 0.000 0.994 148 T CA -0.155 62.088 62.100 0.239 0.000 0.951 148 T CB 0.253 69.251 68.868 0.217 0.000 0.933 148 T HN 0.228 nan 8.240 nan 0.000 0.447 149 W N 2.504 123.911 121.300 0.178 0.000 2.261 149 W HA 0.525 5.185 4.660 -0.000 0.000 0.323 149 W C -0.750 175.884 176.519 0.192 0.000 1.243 149 W CA -0.367 57.105 57.345 0.212 0.000 1.210 149 W CB 0.681 30.264 29.460 0.204 0.000 1.149 149 W HN 0.585 nan 8.180 nan 0.000 0.562 150 W N 1.871 123.350 121.300 0.298 0.000 2.998 150 W HA 0.413 5.073 4.660 -0.000 0.000 0.335 150 W C 0.111 176.750 176.519 0.200 0.000 1.110 150 W CA -1.380 56.069 57.345 0.173 0.000 1.230 150 W CB 0.742 30.234 29.460 0.053 0.000 1.405 150 W HN 0.226 nan 8.180 nan 0.000 0.493 151 T N -0.452 114.323 114.554 0.368 0.000 2.788 151 T HA 0.248 4.598 4.350 -0.000 0.000 0.287 151 T C -1.769 173.083 174.700 0.253 0.000 1.007 151 T CA -1.203 61.059 62.100 0.271 0.000 1.005 151 T CB 1.315 70.295 68.868 0.188 0.000 1.012 151 T HN 0.099 nan 8.240 nan 0.000 0.530 152 P HA -0.121 nan 4.420 nan 0.000 0.216 152 P C 1.928 179.319 177.300 0.152 0.000 1.153 152 P CA 1.058 64.249 63.100 0.153 0.000 0.858 152 P CB 0.024 31.797 31.700 0.121 0.000 0.789 153 Q N -0.264 119.621 119.800 0.142 0.000 2.119 153 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 153 Q C 2.058 178.152 176.000 0.157 0.000 0.972 153 Q CA 1.463 57.340 55.803 0.123 0.000 0.847 153 Q CB -0.583 28.209 28.738 0.091 0.000 0.903 153 Q HN 0.483 nan 8.270 nan 0.000 0.433 154 E N 0.137 120.463 120.200 0.210 0.000 2.106 154 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 154 E C 2.028 178.925 176.600 0.495 0.000 0.984 154 E CA 0.457 57.046 56.400 0.314 0.000 0.806 154 E CB 0.062 29.952 29.700 0.317 0.000 0.750 154 E HN 0.229 nan 8.360 nan 0.000 0.458 155 I N 0.852 121.654 120.570 0.388 0.000 2.226 155 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 155 I C 2.456 178.702 176.117 0.215 0.000 1.100 155 I CA 0.802 62.231 61.300 0.215 0.000 1.374 155 I CB -0.578 37.451 38.000 0.049 0.000 1.057 155 I HN 0.213 nan 8.210 nan 0.000 0.413 156 L N 1.211 122.546 121.223 0.187 0.000 2.012 156 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 156 L C 2.772 179.754 176.870 0.186 0.000 1.073 156 L CA 1.883 56.814 54.840 0.152 0.000 0.748 156 L CB -0.801 41.326 42.059 0.113 0.000 0.891 156 L HN 0.116 nan 8.230 nan 0.000 0.431 157 R N -1.422 119.215 120.500 0.228 0.000 2.083 157 R HA -0.259 4.081 4.340 -0.000 0.000 0.237 157 R C 2.442 178.939 176.300 0.329 0.000 1.137 157 R CA 2.194 58.430 56.100 0.226 0.000 0.951 157 R CB -0.704 29.709 30.300 0.189 0.000 0.851 157 R HN 0.449 nan 8.270 nan 0.000 0.434 158 F N 0.683 120.828 119.950 0.325 0.000 2.171 158 F HA -0.242 4.284 4.527 -0.000 0.000 0.300 158 F C 2.183 178.056 175.800 0.122 0.000 1.090 158 F CA 1.357 59.510 58.000 0.255 0.000 1.293 158 F CB 0.011 39.099 39.000 0.147 0.000 1.013 158 F HN 0.039 nan 8.300 nan 0.000 0.486 159 M N 0.045 119.836 119.600 0.318 0.000 2.132 159 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 159 M C 2.226 178.564 176.300 0.064 0.000 1.065 159 M CA 1.572 56.975 55.300 0.171 0.000 1.122 159 M CB -1.336 31.342 32.600 0.130 0.000 1.365 159 M HN 0.124 nan 8.290 nan 0.000 0.411 160 R N -0.156 120.384 120.500 0.067 0.000 2.096 160 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 160 R C 1.610 177.906 176.300 -0.007 0.000 1.127 160 R CA 1.330 57.448 56.100 0.030 0.000 0.968 160 R CB -0.012 30.313 30.300 0.041 0.000 0.861 160 R HN 0.520 nan 8.270 nan 0.000 0.440 161 E N -1.906 118.278 120.200 -0.027 0.000 2.514 161 E HA 0.090 4.440 4.350 -0.000 0.000 0.215 161 E C 0.433 176.948 176.600 -0.143 0.000 0.946 161 E CA 0.152 56.520 56.400 -0.055 0.000 1.038 161 E CB 0.700 30.394 29.700 -0.010 0.000 1.069 161 E HN 0.308 nan 8.360 nan 0.000 0.503 162 N N -0.303 118.210 118.700 -0.311 0.000 2.324 162 N HA 0.113 4.853 4.740 -0.000 0.000 0.235 162 N C 1.408 176.645 175.510 -0.455 0.000 1.162 162 N CA 0.560 53.304 53.050 -0.511 0.000 0.834 162 N CB 0.438 38.323 38.487 -1.003 0.000 1.354 162 N HN -0.000 nan 8.380 nan 0.000 0.471 163 A N 0.891 123.491 122.820 -0.365 0.000 1.933 163 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 163 A C 2.247 179.796 177.584 -0.059 0.000 1.175 163 A CA 1.895 53.884 52.037 -0.080 0.000 0.628 163 A CB -1.355 17.680 19.000 0.059 0.000 0.814 163 A HN 0.333 nan 8.150 nan 0.000 0.444 164 G N 0.021 108.777 108.800 -0.073 0.000 2.485 164 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.221 164 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.221 164 G C 1.731 176.604 174.900 -0.046 0.000 1.115 164 G CA 1.671 46.741 45.100 -0.051 0.000 0.751 164 G HN 0.972 nan 8.290 nan 0.000 0.567 165 S N -0.555 115.110 115.700 -0.059 0.000 2.593 165 S HA 0.320 4.790 4.470 -0.000 0.000 0.217 165 S C 0.775 175.363 174.600 -0.021 0.000 0.966 165 S CA -0.508 57.669 58.200 -0.037 0.000 0.914 165 S CB -0.116 63.061 63.200 -0.040 0.000 0.776 165 S HN 0.239 nan 8.310 nan 0.000 0.523 166 I N 2.475 123.033 120.570 -0.020 0.000 2.395 166 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 166 I C 0.106 176.213 176.117 -0.015 0.000 1.023 166 I CA -0.505 60.792 61.300 -0.004 0.000 1.350 166 I CB 0.861 38.871 38.000 0.017 0.000 1.409 166 I HN 0.176 nan 8.210 nan 0.000 0.507 167 N N 5.514 124.206 118.700 -0.014 0.000 2.652 167 N HA 0.388 5.128 4.740 -0.000 0.000 0.259 167 N C -0.351 175.138 175.510 -0.035 0.000 1.240 167 N CA -0.213 52.823 53.050 -0.024 0.000 0.951 167 N CB 0.250 38.727 38.487 -0.018 0.000 1.281 167 N HN 0.703 nan 8.380 nan 0.000 0.507 168 A N -0.007 122.787 122.820 -0.043 0.000 2.515 168 A HA 0.382 4.702 4.320 -0.000 0.000 0.292 168 A C -0.930 176.605 177.584 -0.080 0.000 1.065 168 A CA -0.883 51.117 52.037 -0.062 0.000 0.641 168 A CB 0.935 19.914 19.000 -0.035 0.000 1.306 168 A HN 0.230 nan 8.150 nan 0.000 0.441 169 R N 0.110 120.537 120.500 -0.123 0.000 2.449 169 R HA 0.385 4.724 4.340 -0.000 0.000 0.296 169 R C -0.836 175.394 176.300 -0.116 0.000 1.047 169 R CA 0.107 56.118 56.100 -0.148 0.000 1.018 169 R CB 0.479 30.638 30.300 -0.234 0.000 0.962 169 R HN 0.421 nan 8.270 nan 0.000 0.428 170 V N 6.401 126.250 119.914 -0.108 0.000 2.394 170 V HA 0.293 4.413 4.120 -0.000 0.000 0.282 170 V C 0.312 176.325 176.094 -0.134 0.000 1.031 170 V CA -0.509 61.741 62.300 -0.083 0.000 0.881 170 V CB 1.511 33.315 31.823 -0.031 0.000 0.982 170 V HN 0.589 nan 8.190 nan 0.000 0.451 171 I N 4.484 124.969 120.570 -0.142 0.000 2.353 171 I HA 0.759 4.929 4.170 -0.000 0.000 0.293 171 I C 0.327 176.360 176.117 -0.139 0.000 0.992 171 I CA 0.069 61.261 61.300 -0.180 0.000 1.268 171 I CB 1.534 39.421 38.000 -0.188 0.000 1.387 171 I HN 0.734 nan 8.210 nan 0.000 0.478 172 A N 7.736 130.480 122.820 -0.128 0.000 2.606 172 A HA 0.806 5.125 4.320 -0.000 0.000 0.293 172 A C -2.550 174.982 177.584 -0.086 0.000 1.082 172 A CA -1.024 50.937 52.037 -0.128 0.000 0.685 172 A CB 1.763 20.701 19.000 -0.103 0.000 1.284 172 A HN 0.476 nan 8.150 nan 0.000 0.408 173 P HA 0.206 nan 4.420 nan 0.000 0.275 173 P C -0.320 176.861 177.300 -0.198 0.000 1.310 173 P CA 0.168 63.178 63.100 -0.151 0.000 0.904 173 P CB 0.348 31.996 31.700 -0.086 0.000 1.381 174 E N -0.246 119.832 120.200 -0.203 0.000 2.271 174 E HA -0.149 4.201 4.350 -0.000 0.000 0.223 174 E C -0.183 176.200 176.600 -0.362 0.000 1.223 174 E CA 0.140 56.329 56.400 -0.352 0.000 0.704 174 E CB -1.842 27.617 29.700 -0.402 0.000 1.194 174 E HN 0.229 nan 8.360 nan 0.000 0.375 175 S N -0.234 115.352 115.700 -0.189 0.000 2.568 175 S HA 0.155 4.625 4.470 -0.000 0.000 0.282 175 S C 1.049 175.589 174.600 -0.100 0.000 1.338 175 S CA 0.224 58.387 58.200 -0.063 0.000 1.045 175 S CB 0.379 63.562 63.200 -0.029 0.000 0.873 175 S HN 0.406 nan 8.310 nan 0.000 0.516 176 F N 2.281 122.194 119.950 -0.062 0.000 2.365 176 F HA 0.161 4.688 4.527 -0.000 0.000 0.300 176 F C 1.840 177.661 175.800 0.035 0.000 1.090 176 F CA 1.073 59.078 58.000 0.008 0.000 1.408 176 F CB -0.093 38.880 39.000 -0.046 0.000 1.060 176 F HN 0.654 nan 8.300 nan 0.000 0.534 177 Q N -1.368 117.961 119.800 -0.784 0.000 2.064 177 Q HA 0.059 4.399 4.340 -0.000 0.000 0.213 177 Q C -0.390 175.439 176.000 -0.285 0.000 0.779 177 Q CA -0.418 54.957 55.803 -0.713 0.000 1.032 177 Q CB 0.158 28.107 28.738 -1.314 0.000 1.203 177 Q HN 0.336 nan 8.270 nan 0.000 0.457 178 Y N -0.042 120.040 120.300 -0.363 0.000 3.929 178 Y HA -0.268 4.282 4.550 -0.000 0.000 0.225 178 Y C -1.204 174.529 175.900 -0.278 0.000 1.200 178 Y CA 0.367 58.298 58.100 -0.283 0.000 1.791 178 Y CB -1.805 36.500 38.460 -0.259 0.000 1.561 178 Y HN 0.229 nan 8.280 nan 0.000 0.657 179 L N 1.911 123.033 121.223 -0.167 0.000 2.597 179 L HA -0.051 4.288 4.340 -0.000 0.000 0.271 179 L C 1.655 178.414 176.870 -0.185 0.000 1.157 179 L CA -0.013 54.725 54.840 -0.169 0.000 0.928 179 L CB 0.360 42.373 42.059 -0.077 0.000 1.216 179 L HN -0.002 nan 8.230 nan 0.000 0.481 180 K N 2.540 122.762 120.400 -0.297 0.000 2.283 180 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 180 K C 1.632 178.184 176.600 -0.080 0.000 1.048 180 K CA 0.815 56.897 56.287 -0.341 0.000 0.948 180 K CB -0.357 31.884 32.500 -0.431 0.000 0.742 180 K HN 0.718 nan 8.250 nan 0.000 0.458 181 N N 1.026 119.704 118.700 -0.036 0.000 2.453 181 N HA -0.158 4.581 4.740 -0.000 0.000 0.183 181 N C 1.528 177.074 175.510 0.059 0.000 1.041 181 N CA 0.755 53.822 53.050 0.029 0.000 0.900 181 N CB -0.303 38.207 38.487 0.038 0.000 0.961 181 N HN 0.109 nan 8.380 nan 0.000 0.443 182 L N 0.676 121.931 121.223 0.053 0.000 2.375 182 L HA 0.150 4.490 4.340 -0.000 0.000 0.215 182 L C 2.058 178.974 176.870 0.077 0.000 1.108 182 L CA 0.971 55.857 54.840 0.076 0.000 0.830 182 L CB -0.219 41.884 42.059 0.073 0.000 0.959 182 L HN 0.387 nan 8.230 nan 0.000 0.457 183 S N -3.597 112.158 115.700 0.093 0.000 2.539 183 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 183 S C 1.495 176.209 174.600 0.190 0.000 1.054 183 S CA 0.014 58.306 58.200 0.153 0.000 0.910 183 S CB -0.248 63.089 63.200 0.229 0.000 0.818 183 S HN 0.227 nan 8.310 nan 0.000 0.490 184 D N 3.592 124.106 120.400 0.190 0.000 2.126 184 D HA -0.040 4.600 4.640 -0.000 0.000 0.190 184 D C -0.758 175.604 176.300 0.103 0.000 1.001 184 D CA 1.540 55.637 54.000 0.163 0.000 0.841 184 D CB -1.723 39.155 40.800 0.130 0.000 0.949 184 D HN 0.340 nan 8.370 nan 0.000 0.446 185 P HA -0.108 nan 4.420 nan 0.000 0.215 185 P C 1.775 179.115 177.300 0.067 0.000 1.157 185 P CA 0.907 64.050 63.100 0.073 0.000 0.874 185 P CB -0.046 31.701 31.700 0.078 0.000 0.790 186 I N -1.442 119.173 120.570 0.076 0.000 2.163 186 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 186 I C 2.325 178.473 176.117 0.051 0.000 1.085 186 I CA 1.422 62.761 61.300 0.066 0.000 1.347 186 I CB -0.750 37.293 38.000 0.071 0.000 1.044 186 I HN -0.116 nan 8.210 nan 0.000 0.408 187 L N 0.447 121.706 121.223 0.059 0.000 2.201 187 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 187 L C 1.628 178.497 176.870 -0.001 0.000 1.105 187 L CA 0.938 55.791 54.840 0.022 0.000 0.775 187 L CB -0.534 41.527 42.059 0.003 0.000 0.913 187 L HN 0.336 nan 8.230 nan 0.000 0.440 188 N N -0.587 118.123 118.700 0.017 0.000 2.383 188 N HA -0.031 4.709 4.740 -0.000 0.000 0.192 188 N C -0.093 175.423 175.510 0.010 0.000 1.141 188 N CA 0.460 53.516 53.050 0.010 0.000 0.851 188 N CB 0.142 38.642 38.487 0.021 0.000 0.976 188 N HN 0.286 nan 8.380 nan 0.000 0.465 189 D N 0.129 120.537 120.400 0.013 0.000 2.469 189 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 189 D C -2.088 174.215 176.300 0.005 0.000 1.173 189 D CA -1.867 52.141 54.000 0.013 0.000 0.882 189 D CB 2.241 43.056 40.800 0.025 0.000 1.129 189 D HN -0.165 nan 8.370 nan 0.000 0.549 190 P HA -0.194 nan 4.420 nan 0.000 0.216 190 P C 1.325 178.620 177.300 -0.008 0.000 1.154 190 P CA 1.218 64.312 63.100 -0.011 0.000 0.865 190 P CB 0.329 32.021 31.700 -0.013 0.000 0.789 191 Q N -1.053 118.746 119.800 -0.002 0.000 2.079 191 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 191 Q C 2.013 178.015 176.000 0.004 0.000 0.974 191 Q CA 1.674 57.476 55.803 -0.001 0.000 0.840 191 Q CB -0.472 28.267 28.738 0.001 0.000 0.898 191 Q HN 0.123 nan 8.270 nan 0.000 0.430 192 A N 0.383 123.212 122.820 0.015 0.000 1.898 192 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 192 A C 1.919 179.516 177.584 0.020 0.000 1.183 192 A CA 0.798 52.851 52.037 0.027 0.000 0.622 192 A CB -0.650 18.377 19.000 0.045 0.000 0.824 192 A HN 0.443 nan 8.150 nan 0.000 0.444 193 L N 0.310 121.541 121.223 0.013 0.000 2.013 193 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 193 L C 2.647 179.514 176.870 -0.006 0.000 1.073 193 L CA 2.348 57.191 54.840 0.004 0.000 0.753 193 L CB -0.963 41.090 42.059 -0.011 0.000 0.890 193 L HN 0.374 nan 8.230 nan 0.000 0.432 194 A N -0.812 122.001 122.820 -0.011 0.000 1.978 194 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 194 A C 1.898 179.471 177.584 -0.018 0.000 1.170 194 A CA 1.933 53.959 52.037 -0.018 0.000 0.636 194 A CB -0.663 18.326 19.000 -0.018 0.000 0.810 194 A HN 0.680 nan 8.150 nan 0.000 0.448 195 N N -1.288 117.406 118.700 -0.011 0.000 2.336 195 N HA 0.120 4.860 4.740 -0.000 0.000 0.189 195 N C 0.235 175.738 175.510 -0.011 0.000 1.113 195 N CA 0.126 53.169 53.050 -0.012 0.000 0.858 195 N CB 0.186 38.669 38.487 -0.008 0.000 0.970 195 N HN 0.566 nan 8.380 nan 0.000 0.471 196 M N 1.078 120.673 119.600 -0.009 0.000 2.157 196 M HA 0.135 4.615 4.480 -0.000 0.000 0.354 196 M C -0.296 175.982 176.300 -0.036 0.000 1.170 196 M CA -0.104 55.185 55.300 -0.018 0.000 1.060 196 M CB 1.093 33.696 32.600 0.005 0.000 1.615 196 M HN -0.104 nan 8.290 nan 0.000 0.460 197 D N 4.606 124.961 120.400 -0.075 0.000 2.394 197 D HA 0.264 4.904 4.640 -0.000 0.000 0.226 197 D C -0.071 176.151 176.300 -0.129 0.000 0.990 197 D CA 0.914 54.856 54.000 -0.097 0.000 0.902 197 D CB 0.995 41.715 40.800 -0.133 0.000 1.038 197 D HN 0.498 nan 8.370 nan 0.000 0.499 198 I N 1.683 122.131 120.570 -0.203 0.000 2.478 198 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 198 I C -0.594 175.413 176.117 -0.184 0.000 1.042 198 I CA -0.656 60.461 61.300 -0.305 0.000 1.067 198 I CB 3.108 40.678 38.000 -0.717 0.000 1.233 198 I HN -0.201 nan 8.210 nan 0.000 0.431 199 L N 5.954 127.129 121.223 -0.081 0.000 2.369 199 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 199 L C 0.477 177.296 176.870 -0.085 0.000 1.108 199 L CA 0.126 54.935 54.840 -0.052 0.000 0.852 199 L CB 0.395 42.434 42.059 -0.032 0.000 1.169 199 L HN 0.768 nan 8.230 nan 0.000 0.452 200 G N 2.498 111.247 108.800 -0.086 0.000 2.400 200 G HA2 0.573 4.532 3.960 -0.000 0.000 0.333 200 G HA3 0.573 4.532 3.960 -0.000 0.000 0.333 200 G C -1.019 173.812 174.900 -0.114 0.000 1.143 200 G CA -0.240 44.812 45.100 -0.079 0.000 0.914 200 G HN 0.507 nan 8.290 nan 0.000 0.480 201 T N -0.307 114.141 114.554 -0.177 0.000 2.821 201 T HA 0.541 4.891 4.350 -0.000 0.000 0.306 201 T C -0.943 173.626 174.700 -0.219 0.000 1.313 201 T CA -0.614 61.319 62.100 -0.278 0.000 1.012 201 T CB 1.093 69.668 68.868 -0.489 0.000 1.298 201 T HN 0.613 nan 8.240 nan 0.000 0.502 202 H N 0.869 119.729 119.070 -0.351 0.000 2.630 202 H HA 0.627 5.183 4.556 -0.000 0.000 0.343 202 H C -0.138 174.878 175.328 -0.520 0.000 1.232 202 H CA -1.113 54.662 56.048 -0.454 0.000 1.294 202 H CB 1.436 31.034 29.762 -0.273 0.000 1.746 202 H HN 0.229 nan 8.280 nan 0.000 0.593 203 L N 1.712 122.632 121.223 -0.505 0.000 3.291 203 L HA 0.189 4.529 4.340 -0.000 0.000 0.307 203 L C -1.067 175.614 176.870 -0.314 0.000 1.303 203 L CA -0.294 54.304 54.840 -0.402 0.000 0.949 203 L CB 0.092 41.880 42.059 -0.451 0.000 1.375 203 L HN 0.507 nan 8.230 nan 0.000 0.596 204 Y N 0.961 121.159 120.300 -0.169 0.000 2.674 204 Y HA 0.361 4.910 4.550 -0.000 0.000 0.354 204 Y C 1.537 177.384 175.900 -0.087 0.000 1.089 204 Y CA 0.539 58.549 58.100 -0.150 0.000 1.444 204 Y CB 0.453 38.826 38.460 -0.144 0.000 1.187 204 Y HN 0.415 nan 8.280 nan 0.000 0.523 205 G N 2.118 110.984 108.800 0.110 0.000 2.136 205 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 205 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 205 G C 0.075 175.028 174.900 0.087 0.000 0.989 205 G CA 0.064 45.227 45.100 0.104 0.000 0.682 205 G HN 0.550 nan 8.290 nan 0.000 0.522 206 T N 1.770 116.389 114.554 0.109 0.000 2.752 206 T HA 0.436 4.786 4.350 -0.000 0.000 0.295 206 T C 0.639 175.511 174.700 0.286 0.000 0.923 206 T CA -0.009 62.198 62.100 0.178 0.000 1.112 206 T CB 1.143 70.134 68.868 0.205 0.000 0.884 206 T HN 0.468 nan 8.240 nan 0.000 0.525 207 Q N 1.856 121.755 119.800 0.165 0.000 2.392 207 Q HA 0.108 4.448 4.340 -0.000 0.000 0.262 207 Q C 1.384 177.372 176.000 -0.021 0.000 1.003 207 Q CA -0.464 55.380 55.803 0.068 0.000 0.888 207 Q CB 0.795 29.555 28.738 0.037 0.000 1.260 207 Q HN 0.449 nan 8.270 nan 0.000 0.435 208 V N 1.776 121.499 119.914 -0.320 0.000 2.453 208 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 208 V C 1.815 177.764 176.094 -0.241 0.000 1.068 208 V CA 2.320 64.211 62.300 -0.682 0.000 1.070 208 V CB -0.574 30.912 31.823 -0.563 0.000 0.664 208 V HN 0.832 nan 8.190 nan 0.000 0.461 209 S N -0.341 115.313 115.700 -0.077 0.000 2.442 209 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 209 S C 1.625 176.261 174.600 0.060 0.000 1.007 209 S CA 0.896 59.096 58.200 -0.000 0.000 0.965 209 S CB -0.266 62.936 63.200 0.002 0.000 0.773 209 S HN 0.607 nan 8.310 nan 0.000 0.504 210 Q N -0.291 119.585 119.800 0.127 0.000 2.319 210 Q HA 0.311 4.651 4.340 -0.000 0.000 0.202 210 Q C 0.779 176.938 176.000 0.265 0.000 0.896 210 Q CA 0.078 55.955 55.803 0.123 0.000 0.942 210 Q CB -0.334 28.450 28.738 0.076 0.000 1.083 210 Q HN 0.489 nan 8.270 nan 0.000 0.510 211 F N 1.360 121.348 119.950 0.063 0.000 2.128 211 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 211 F C -1.051 174.821 175.800 0.120 0.000 1.100 211 F CA -0.579 57.525 58.000 0.173 0.000 1.260 211 F CB -1.693 37.385 39.000 0.129 0.000 1.009 211 F HN -0.017 nan 8.300 nan 0.000 0.476 212 P HA -0.075 nan 4.420 nan 0.000 0.269 212 P C -0.966 176.413 177.300 0.132 0.000 1.209 212 P CA 0.480 63.667 63.100 0.145 0.000 0.776 212 P CB 0.262 32.027 31.700 0.109 0.000 0.876 213 Y N 4.189 124.482 120.300 -0.011 0.000 2.628 213 Y HA 0.307 4.857 4.550 -0.000 0.000 0.354 213 Y C -2.097 173.833 175.900 0.050 0.000 1.061 213 Y CA -3.287 54.792 58.100 -0.036 0.000 1.251 213 Y CB 0.337 38.757 38.460 -0.068 0.000 1.098 213 Y HN 0.309 nan 8.280 nan 0.000 0.626 214 P HA -0.241 nan 4.420 nan 0.000 0.216 214 P C 1.868 179.139 177.300 -0.048 0.000 1.157 214 P CA 1.356 64.495 63.100 0.065 0.000 0.880 214 P CB 0.432 32.174 31.700 0.070 0.000 0.791 215 L N -1.681 119.476 121.223 -0.111 0.000 2.042 215 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 215 L C 2.272 178.919 176.870 -0.372 0.000 1.076 215 L CA 1.731 56.429 54.840 -0.236 0.000 0.749 215 L CB -1.348 40.604 42.059 -0.179 0.000 0.893 215 L HN -0.129 nan 8.230 nan 0.000 0.432 216 F N 0.044 119.502 119.950 -0.820 0.000 2.171 216 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 216 F C 2.269 177.913 175.800 -0.260 0.000 1.090 216 F CA 1.523 59.191 58.000 -0.553 0.000 1.293 216 F CB -0.224 38.445 39.000 -0.553 0.000 1.013 216 F HN -0.013 nan 8.300 nan 0.000 0.486 217 K N 0.196 120.505 120.400 -0.152 0.000 2.097 217 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 217 K C 2.100 178.570 176.600 -0.217 0.000 1.049 217 K CA 1.611 57.805 56.287 -0.156 0.000 0.933 217 K CB -0.562 31.918 32.500 -0.033 0.000 0.717 217 K HN 0.485 nan 8.250 nan 0.000 0.442 218 Q N 0.685 120.367 119.800 -0.196 0.000 2.123 218 Q HA -0.054 4.286 4.340 -0.000 0.000 0.196 218 Q C 1.199 177.083 176.000 -0.193 0.000 0.958 218 Q CA 1.108 56.817 55.803 -0.157 0.000 0.841 218 Q CB 0.387 29.058 28.738 -0.112 0.000 0.915 218 Q HN 0.128 nan 8.270 nan 0.000 0.455 219 K N -1.324 118.923 120.400 -0.254 0.000 2.380 219 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 219 K C 1.187 177.596 176.600 -0.317 0.000 1.070 219 K CA 0.503 56.653 56.287 -0.228 0.000 1.040 219 K CB 1.033 33.437 32.500 -0.160 0.000 0.903 219 K HN 0.122 nan 8.250 nan 0.000 0.549 220 G N 1.554 110.007 108.800 -0.578 0.000 3.314 220 G HA2 0.191 4.151 3.960 -0.000 0.000 0.238 220 G HA3 0.191 4.151 3.960 -0.000 0.000 0.238 220 G C 0.416 174.953 174.900 -0.605 0.000 1.184 220 G CA -0.211 44.386 45.100 -0.838 0.000 0.806 220 G HN 0.208 nan 8.290 nan 0.000 0.536 221 A N -0.269 122.330 122.820 -0.368 0.000 2.567 221 A HA 0.455 4.775 4.320 -0.000 0.000 0.240 221 A C 1.777 179.274 177.584 -0.144 0.000 1.053 221 A CA 1.066 52.972 52.037 -0.218 0.000 0.755 221 A CB -0.239 18.672 19.000 -0.149 0.000 0.978 221 A HN 1.664 nan 8.150 nan 0.000 0.507 222 G N 1.652 110.401 108.800 -0.086 0.000 2.199 222 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 222 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 222 G C 0.255 175.152 174.900 -0.004 0.000 0.982 222 G CA 0.629 45.709 45.100 -0.035 0.000 0.632 222 G HN 0.777 nan 8.290 nan 0.000 0.529 223 K N 1.177 121.577 120.400 0.001 0.000 2.130 223 K HA 0.537 4.857 4.320 -0.000 0.000 0.268 223 K C -0.411 176.333 176.600 0.240 0.000 0.983 223 K CA -0.760 55.589 56.287 0.103 0.000 0.893 223 K CB 1.229 33.820 32.500 0.151 0.000 1.066 223 K HN 0.141 nan 8.250 nan 0.000 0.450 224 D N 0.963 121.459 120.400 0.160 0.000 2.313 224 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 224 D C -0.733 175.675 176.300 0.179 0.000 1.094 224 D CA -0.327 53.789 54.000 0.194 0.000 0.925 224 D CB 0.656 41.500 40.800 0.073 0.000 1.188 224 D HN 0.066 nan 8.370 nan 0.000 0.430 225 L N 3.270 124.632 121.223 0.231 0.000 2.342 225 L HA 0.454 4.793 4.340 -0.000 0.000 0.276 225 L C -1.953 175.172 176.870 0.424 0.000 0.997 225 L CA -0.603 54.257 54.840 0.034 0.000 0.838 225 L CB 0.693 42.535 42.059 -0.362 0.000 1.224 225 L HN 0.292 nan 8.230 nan 0.000 0.416 226 W N 5.860 127.131 121.300 -0.048 0.000 2.587 226 W HA 0.502 5.161 4.660 -0.000 0.000 0.324 226 W C -0.141 176.211 176.519 -0.278 0.000 1.040 226 W CA -1.098 56.171 57.345 -0.126 0.000 1.222 226 W CB 1.736 31.038 29.460 -0.265 0.000 1.381 226 W HN 0.249 nan 8.180 nan 0.000 0.483 227 M N 4.083 123.442 119.600 -0.402 0.000 2.151 227 M HA 0.102 4.581 4.480 -0.000 0.000 0.349 227 M C 1.004 177.027 176.300 -0.461 0.000 1.284 227 M CA 0.199 55.029 55.300 -0.783 0.000 1.173 227 M CB 0.178 32.021 32.600 -1.262 0.000 1.469 227 M HN 0.657 nan 8.290 nan 0.000 0.439 228 T N 0.665 115.098 114.554 -0.202 0.000 3.081 228 T HA 0.259 4.608 4.350 -0.000 0.000 0.250 228 T C 0.440 175.084 174.700 -0.094 0.000 1.100 228 T CA 0.060 62.187 62.100 0.044 0.000 1.038 228 T CB 0.576 69.626 68.868 0.304 0.000 0.962 228 T HN 0.695 nan 8.240 nan 0.000 0.516 229 E N -0.302 119.576 120.200 -0.537 0.000 2.388 229 E HA 0.550 4.900 4.350 -0.000 0.000 0.289 229 E C -2.292 173.774 176.600 -0.890 0.000 0.944 229 E CA -0.600 55.365 56.400 -0.725 0.000 0.792 229 E CB 2.712 31.776 29.700 -1.060 0.000 1.239 229 E HN 0.051 nan 8.360 nan 0.000 0.412 230 V N 4.080 123.547 119.914 -0.745 0.000 3.167 230 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 230 V C -2.040 173.506 176.094 -0.913 0.000 1.379 230 V CA -0.628 61.090 62.300 -0.970 0.000 1.019 230 V CB 2.025 33.309 31.823 -0.897 0.000 1.115 230 V HN 0.642 nan 8.190 nan 0.000 0.442 231 Y N 3.387 123.261 120.300 -0.711 0.000 2.499 231 Y HA 0.912 5.462 4.550 -0.000 0.000 0.347 231 Y C -1.284 174.435 175.900 -0.302 0.000 0.987 231 Y CA -1.531 56.004 58.100 -0.942 0.000 1.044 231 Y CB 1.616 39.910 38.460 -0.277 0.000 1.245 231 Y HN 0.677 nan 8.280 nan 0.000 0.461 232 Y N 3.342 123.589 120.300 -0.089 0.000 2.521 232 Y HA 0.390 4.940 4.550 -0.000 0.000 0.328 232 Y C -2.514 173.549 175.900 0.271 0.000 1.151 232 Y CA -2.339 55.751 58.100 -0.016 0.000 1.054 232 Y CB 2.972 41.209 38.460 -0.372 0.000 1.338 232 Y HN 0.464 nan 8.280 nan 0.000 0.453 233 P HA 0.104 nan 4.420 nan 0.000 0.245 233 P C -1.190 175.919 177.300 -0.320 0.000 1.206 233 P CA 0.887 63.422 63.100 -0.942 0.000 0.781 233 P CB 0.418 31.633 31.700 -0.809 0.000 0.994 234 N N -1.729 116.978 118.700 0.011 0.000 3.106 234 N HA 0.228 4.967 4.740 -0.000 0.000 0.253 234 N C -0.458 175.128 175.510 0.127 0.000 1.506 234 N CA -0.721 52.390 53.050 0.101 0.000 0.876 234 N CB 0.028 38.512 38.487 -0.004 0.000 1.452 234 N HN -0.257 nan 8.380 nan 0.000 0.542 235 S N -2.013 113.571 115.700 -0.193 0.000 2.562 235 S HA 0.251 4.721 4.470 -0.000 0.000 0.246 235 S C -0.792 173.465 174.600 -0.572 0.000 1.056 235 S CA -0.705 56.928 58.200 -0.944 0.000 1.042 235 S CB -0.855 61.366 63.200 -1.632 0.000 0.822 235 S HN 0.486 nan 8.310 nan 0.000 0.465 236 D N 3.456 123.745 120.400 -0.185 0.000 2.493 236 D HA 0.089 4.728 4.640 -0.000 0.000 0.240 236 D C 0.134 176.441 176.300 0.011 0.000 1.142 236 D CA 0.748 54.709 54.000 -0.066 0.000 0.872 236 D CB 0.702 41.502 40.800 0.000 0.000 1.173 236 D HN 0.226 nan 8.370 nan 0.000 0.467 237 T N 2.974 117.543 114.554 0.024 0.000 2.871 237 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 237 T C 0.837 175.601 174.700 0.108 0.000 0.998 237 T CA 0.097 62.252 62.100 0.092 0.000 1.162 237 T CB -0.093 68.811 68.868 0.060 0.000 0.947 237 T HN 0.421 nan 8.240 nan 0.000 0.536 238 N N 0.724 119.511 118.700 0.146 0.000 2.741 238 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 238 N C 1.150 176.737 175.510 0.129 0.000 1.115 238 N CA 1.045 54.168 53.050 0.122 0.000 0.724 238 N CB -1.256 37.281 38.487 0.084 0.000 1.090 238 N HN 0.724 nan 8.380 nan 0.000 0.558 239 S N -2.120 113.678 115.700 0.164 0.000 2.527 239 S HA 0.258 4.728 4.470 -0.000 0.000 0.222 239 S C 2.025 176.731 174.600 0.177 0.000 0.985 239 S CA 0.285 58.579 58.200 0.156 0.000 0.921 239 S CB 0.160 63.452 63.200 0.153 0.000 0.772 239 S HN 0.526 nan 8.310 nan 0.000 0.529 240 A N 1.951 124.883 122.820 0.188 0.000 2.076 240 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 240 A C 1.672 179.355 177.584 0.166 0.000 1.160 240 A CA 1.644 53.783 52.037 0.171 0.000 0.653 240 A CB -0.416 18.656 19.000 0.120 0.000 0.801 240 A HN 0.437 nan 8.150 nan 0.000 0.455 241 D N -1.131 119.366 120.400 0.161 0.000 2.369 241 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 241 D C 0.318 176.752 176.300 0.223 0.000 1.077 241 D CA -0.025 54.084 54.000 0.182 0.000 0.842 241 D CB 0.035 40.914 40.800 0.131 0.000 0.947 241 D HN 0.351 nan 8.370 nan 0.000 0.509 242 R N 0.659 121.277 120.500 0.197 0.000 2.484 242 R HA 0.047 4.387 4.340 -0.000 0.000 0.293 242 R C -0.165 176.294 176.300 0.264 0.000 1.023 242 R CA 0.261 56.476 56.100 0.192 0.000 1.037 242 R CB 0.802 31.178 30.300 0.128 0.000 0.951 242 R HN 0.124 nan 8.270 nan 0.000 0.418 243 W N 5.585 126.920 121.300 0.059 0.000 2.656 243 W HA 0.315 4.975 4.660 -0.000 0.000 0.327 243 W C -2.305 174.244 176.519 0.049 0.000 1.041 243 W CA -2.251 55.128 57.345 0.057 0.000 1.229 243 W CB 1.578 31.068 29.460 0.049 0.000 1.397 243 W HN 0.483 nan 8.180 nan 0.000 0.479 244 P HA 0.140 nan 4.420 nan 0.000 0.296 244 P C 0.167 177.293 177.300 -0.291 0.000 1.295 244 P CA 0.766 63.495 63.100 -0.618 0.000 0.754 244 P CB 0.837 32.284 31.700 -0.422 0.000 1.311 245 E N -3.241 116.783 120.200 -0.293 0.000 3.904 245 E HA -0.191 4.159 4.350 -0.000 0.000 0.185 245 E C 1.381 177.937 176.600 -0.073 0.000 0.669 245 E CA 0.724 57.054 56.400 -0.116 0.000 2.723 245 E CB -1.771 27.910 29.700 -0.032 0.000 1.469 245 E HN 0.312 nan 8.360 nan 0.000 0.696 246 A N 1.602 124.348 122.820 -0.123 0.000 1.929 246 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 246 A C 2.133 179.658 177.584 -0.098 0.000 1.176 246 A CA 1.313 53.347 52.037 -0.005 0.000 0.628 246 A CB -0.560 18.574 19.000 0.224 0.000 0.816 246 A HN 0.286 nan 8.150 nan 0.000 0.444 247 L N -0.137 120.823 121.223 -0.437 0.000 2.263 247 L HA -0.240 4.099 4.340 -0.000 0.000 0.216 247 L C 1.656 178.501 176.870 -0.042 0.000 1.111 247 L CA 1.243 55.915 54.840 -0.281 0.000 0.773 247 L CB -0.629 41.178 42.059 -0.419 0.000 0.906 247 L HN 0.353 nan 8.230 nan 0.000 0.439 248 D N -0.612 119.795 120.400 0.012 0.000 2.178 248 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 248 D C 2.266 178.771 176.300 0.340 0.000 0.980 248 D CA 0.924 55.036 54.000 0.186 0.000 0.842 248 D CB -0.115 40.788 40.800 0.172 0.000 0.948 248 D HN 0.120 nan 8.370 nan 0.000 0.472 249 V N 1.211 121.312 119.914 0.312 0.000 2.295 249 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 249 V C 2.558 178.810 176.094 0.263 0.000 1.049 249 V CA 2.135 64.665 62.300 0.383 0.000 1.024 249 V CB -0.637 31.381 31.823 0.324 0.000 0.648 249 V HN 0.294 nan 8.190 nan 0.000 0.447 250 S N -0.943 114.890 115.700 0.222 0.000 2.406 250 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 250 S C 1.932 176.672 174.600 0.234 0.000 1.020 250 S CA 1.235 59.608 58.200 0.288 0.000 0.965 250 S CB -0.379 63.023 63.200 0.336 0.000 0.798 250 S HN 0.639 nan 8.310 nan 0.000 0.488 251 Q N 0.539 120.427 119.800 0.145 0.000 2.167 251 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 251 Q C 2.146 178.167 176.000 0.036 0.000 0.970 251 Q CA 1.257 57.076 55.803 0.027 0.000 0.855 251 Q CB -0.305 28.387 28.738 -0.076 0.000 0.911 251 Q HN 0.815 nan 8.270 nan 0.000 0.438 252 H N 0.048 119.086 119.070 -0.053 0.000 2.326 252 H HA -0.081 4.474 4.556 -0.000 0.000 0.301 252 H C 2.129 177.394 175.328 -0.105 0.000 1.081 252 H CA 1.478 57.435 56.048 -0.151 0.000 1.334 252 H CB 0.068 29.659 29.762 -0.284 0.000 1.385 252 H HN 0.254 nan 8.280 nan 0.000 0.504 253 I N 0.339 120.724 120.570 -0.309 0.000 2.208 253 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 253 I C 2.830 178.727 176.117 -0.367 0.000 1.097 253 I CA 1.372 62.238 61.300 -0.722 0.000 1.363 253 I CB -0.587 36.682 38.000 -1.218 0.000 1.051 253 I HN 0.418 nan 8.210 nan 0.000 0.413 254 H N 1.797 120.759 119.070 -0.180 0.000 2.352 254 H HA -0.185 4.370 4.556 -0.000 0.000 0.299 254 H C 1.852 177.198 175.328 0.031 0.000 1.097 254 H CA 1.958 58.037 56.048 0.052 0.000 1.311 254 H CB -0.032 29.820 29.762 0.150 0.000 1.377 254 H HN 0.341 nan 8.280 nan 0.000 0.504 255 N N 0.700 119.458 118.700 0.098 0.000 2.188 255 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 255 N C 2.135 177.810 175.510 0.275 0.000 1.018 255 N CA 1.107 54.210 53.050 0.089 0.000 0.858 255 N CB -0.512 37.907 38.487 -0.113 0.000 0.989 255 N HN 0.430 nan 8.380 nan 0.000 0.426 256 A N 1.595 124.551 122.820 0.227 0.000 1.883 256 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 256 A C 2.226 179.990 177.584 0.300 0.000 1.186 256 A CA 1.396 53.622 52.037 0.315 0.000 0.624 256 A CB -0.315 18.755 19.000 0.117 0.000 0.822 256 A HN 0.101 nan 8.150 nan 0.000 0.444 257 M N -0.858 118.814 119.600 0.121 0.000 2.123 257 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 257 M C 2.180 178.513 176.300 0.056 0.000 1.069 257 M CA 1.279 56.654 55.300 0.124 0.000 1.133 257 M CB -1.222 31.494 32.600 0.195 0.000 1.356 257 M HN 0.231 nan 8.290 nan 0.000 0.415 258 V N -0.062 119.826 119.914 -0.043 0.000 2.599 258 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 258 V C 2.235 178.337 176.094 0.013 0.000 1.046 258 V CA 1.244 63.495 62.300 -0.081 0.000 1.065 258 V CB -0.265 31.385 31.823 -0.287 0.000 0.703 258 V HN 0.378 nan 8.190 nan 0.000 0.464 259 E N 0.169 120.421 120.200 0.085 0.000 2.290 259 E HA 0.099 4.449 4.350 -0.000 0.000 0.197 259 E C 2.129 178.831 176.600 0.171 0.000 0.948 259 E CA 1.024 57.505 56.400 0.136 0.000 0.895 259 E CB 0.044 29.829 29.700 0.141 0.000 0.865 259 E HN 0.545 nan 8.360 nan 0.000 0.486 260 G N 0.798 109.707 108.800 0.182 0.000 2.838 260 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 260 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 260 G C 0.152 174.757 174.900 -0.492 0.000 1.153 260 G CA 0.006 45.006 45.100 -0.167 0.000 0.778 260 G HN 0.003 nan 8.290 nan 0.000 0.539 261 D N -0.659 119.634 120.400 -0.178 0.000 2.837 261 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 261 D C -0.169 176.013 176.300 -0.197 0.000 1.152 261 D CA 0.662 54.587 54.000 -0.124 0.000 0.736 261 D CB -1.420 39.341 40.800 -0.064 0.000 1.084 261 D HN 0.270 nan 8.370 nan 0.000 0.429 262 F N 0.281 120.205 119.950 -0.043 0.000 2.450 262 F HA 0.132 4.659 4.527 -0.000 0.000 0.339 262 F C 2.177 177.911 175.800 -0.109 0.000 1.146 262 F CA 0.339 58.273 58.000 -0.111 0.000 1.267 262 F CB 0.474 39.361 39.000 -0.188 0.000 1.178 262 F HN -0.138 nan 8.300 nan 0.000 0.585 263 Q N 1.100 120.929 119.800 0.048 0.000 2.280 263 Q HA 0.467 4.807 4.340 -0.000 0.000 0.228 263 Q C -0.336 175.372 176.000 -0.486 0.000 0.857 263 Q CA -0.013 55.721 55.803 -0.115 0.000 0.939 263 Q CB 0.968 29.727 28.738 0.035 0.000 1.114 263 Q HN 0.585 nan 8.270 nan 0.000 0.514 264 A N 0.638 123.077 122.820 -0.635 0.000 2.486 264 A HA 0.623 4.943 4.320 -0.000 0.000 0.300 264 A C -2.209 175.017 177.584 -0.597 0.000 1.048 264 A CA -0.470 51.000 52.037 -0.945 0.000 0.696 264 A CB 1.132 19.097 19.000 -1.725 0.000 1.278 264 A HN 0.229 nan 8.150 nan 0.000 0.405 265 Y N 2.024 121.904 120.300 -0.700 0.000 2.327 265 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 265 Y C -1.283 174.462 175.900 -0.259 0.000 0.999 265 Y CA -0.537 57.315 58.100 -0.413 0.000 1.195 265 Y CB 1.749 40.075 38.460 -0.224 0.000 1.132 265 Y HN 0.534 nan 8.280 nan 0.000 0.455 266 V N 6.552 126.244 119.914 -0.371 0.000 2.409 266 V HA 0.194 4.314 4.120 -0.000 0.000 0.291 266 V C -0.203 175.826 176.094 -0.108 0.000 1.020 266 V CA -0.983 61.238 62.300 -0.131 0.000 0.848 266 V CB 1.174 33.023 31.823 0.043 0.000 0.990 266 V HN 0.814 nan 8.190 nan 0.000 0.430 267 W N 4.403 125.650 121.300 -0.088 0.000 2.086 267 W HA 0.235 4.895 4.660 -0.000 0.000 0.355 267 W C 0.514 177.160 176.519 0.211 0.000 1.313 267 W CA -0.522 56.861 57.345 0.064 0.000 1.358 267 W CB 0.933 30.491 29.460 0.164 0.000 1.166 267 W HN 0.686 nan 8.180 nan 0.000 0.630 268 W N 1.619 122.813 121.300 -0.177 0.000 1.693 268 W HA 0.019 4.679 4.660 -0.000 0.000 0.496 268 W C -0.219 176.510 176.519 0.350 0.000 2.119 268 W CA -0.464 56.883 57.345 0.002 0.000 2.376 268 W CB -0.362 29.041 29.460 -0.096 0.000 1.804 268 W HN 0.114 nan 8.180 nan 0.000 0.805 269 Y N 2.101 122.219 120.300 -0.304 0.000 2.921 269 Y HA -0.224 4.326 4.550 -0.000 0.000 0.366 269 Y C 1.267 177.217 175.900 0.083 0.000 1.280 269 Y CA 0.704 58.643 58.100 -0.268 0.000 1.630 269 Y CB -0.764 37.454 38.460 -0.404 0.000 1.151 269 Y HN 0.178 nan 8.280 nan 0.000 0.552 270 I N 1.495 122.194 120.570 0.215 0.000 2.163 270 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 270 I C 1.583 177.695 176.117 -0.009 0.000 1.085 270 I CA 1.369 62.753 61.300 0.141 0.000 1.347 270 I CB -0.082 37.966 38.000 0.081 0.000 1.044 270 I HN 0.434 nan 8.210 nan 0.000 0.408 271 R N 1.405 121.875 120.500 -0.049 0.000 2.246 271 R HA 0.517 4.857 4.340 -0.000 0.000 0.332 271 R C -0.994 175.236 176.300 -0.115 0.000 0.974 271 R CA -0.378 55.658 56.100 -0.107 0.000 0.837 271 R CB 0.790 31.017 30.300 -0.121 0.000 1.145 271 R HN 0.042 nan 8.270 nan 0.000 0.467 272 R N 0.399 120.820 120.500 -0.132 0.000 2.709 272 R HA 0.044 4.384 4.340 -0.000 0.000 0.270 272 R C 0.484 176.713 176.300 -0.119 0.000 1.038 272 R CA -0.044 55.955 56.100 -0.169 0.000 0.872 272 R CB 1.150 31.224 30.300 -0.376 0.000 1.259 272 R HN 0.638 nan 8.270 nan 0.000 0.473 273 S N 0.298 115.999 115.700 0.002 0.000 2.469 273 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 273 S C 1.165 175.881 174.600 0.194 0.000 0.998 273 S CA 1.508 59.770 58.200 0.103 0.000 0.957 273 S CB -0.381 62.909 63.200 0.150 0.000 0.764 273 S HN 0.685 nan 8.310 nan 0.000 0.514 274 Y N -0.263 120.123 120.300 0.143 0.000 2.584 274 Y HA 0.748 5.298 4.550 -0.000 0.000 0.254 274 Y C 0.757 176.839 175.900 0.303 0.000 1.177 274 Y CA -1.099 57.121 58.100 0.201 0.000 1.216 274 Y CB -0.377 38.197 38.460 0.190 0.000 1.172 274 Y HN 0.203 nan 8.280 nan 0.000 0.529 275 G N 1.199 109.951 108.800 -0.081 0.000 2.613 275 G HA2 0.386 4.346 3.960 -0.000 0.000 0.303 275 G HA3 0.386 4.346 3.960 -0.000 0.000 0.303 275 G C -1.868 172.882 174.900 -0.250 0.000 1.312 275 G CA -1.918 43.117 45.100 -0.109 0.000 1.036 275 G HN -0.073 nan 8.290 nan 0.000 0.513 276 P HA -0.033 nan 4.420 nan 0.000 0.221 276 P C 0.640 177.771 177.300 -0.281 0.000 1.150 276 P CA 1.057 63.949 63.100 -0.346 0.000 0.800 276 P CB 0.348 31.895 31.700 -0.256 0.000 0.787 277 M N -0.138 119.317 119.600 -0.242 0.000 2.227 277 M HA 0.278 4.757 4.480 -0.000 0.000 0.335 277 M C -0.188 176.023 176.300 -0.149 0.000 1.053 277 M CA -0.722 54.445 55.300 -0.222 0.000 0.973 277 M CB 1.804 34.255 32.600 -0.249 0.000 1.623 277 M HN -0.302 nan 8.290 nan 0.000 0.434 278 K N 2.102 122.432 120.400 -0.118 0.000 2.149 278 K HA 0.105 4.425 4.320 -0.000 0.000 0.245 278 K C 0.725 177.281 176.600 -0.073 0.000 1.024 278 K CA -0.537 55.708 56.287 -0.071 0.000 0.899 278 K CB 0.655 33.131 32.500 -0.040 0.000 1.038 278 K HN 0.629 nan 8.250 nan 0.000 0.496 279 E N 1.369 121.539 120.200 -0.049 0.000 2.204 279 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 279 E C 0.999 177.571 176.600 -0.047 0.000 0.990 279 E CA 1.280 57.651 56.400 -0.048 0.000 0.821 279 E CB -0.134 29.549 29.700 -0.029 0.000 0.750 279 E HN 0.601 nan 8.360 nan 0.000 0.477 280 D N -0.466 119.910 120.400 -0.040 0.000 2.352 280 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 280 D C 1.221 177.489 176.300 -0.054 0.000 1.055 280 D CA 0.737 54.714 54.000 -0.038 0.000 0.891 280 D CB -0.216 40.569 40.800 -0.025 0.000 0.897 280 D HN 0.159 nan 8.370 nan 0.000 0.529 281 G N 0.018 108.773 108.800 -0.075 0.000 2.148 281 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 281 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 281 G C 0.450 175.281 174.900 -0.115 0.000 0.981 281 G CA 0.739 45.778 45.100 -0.101 0.000 0.670 281 G HN 0.806 nan 8.290 nan 0.000 0.528 282 T N -1.482 113.014 114.554 -0.097 0.000 2.912 282 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 282 T C 0.596 175.208 174.700 -0.147 0.000 0.989 282 T CA -0.926 61.114 62.100 -0.100 0.000 0.995 282 T CB 1.964 70.806 68.868 -0.043 0.000 1.077 282 T HN 0.463 nan 8.240 nan 0.000 0.531 283 I N 2.763 123.218 120.570 -0.192 0.000 2.371 283 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 283 I C 1.257 177.270 176.117 -0.173 0.000 1.028 283 I CA -0.621 60.468 61.300 -0.352 0.000 1.345 283 I CB 1.086 38.615 38.000 -0.785 0.000 1.407 283 I HN 0.884 nan 8.210 nan 0.000 0.501 284 S N 6.414 122.030 115.700 -0.140 0.000 2.634 284 S HA 0.248 4.718 4.470 -0.000 0.000 0.261 284 S C 1.051 175.737 174.600 0.144 0.000 1.271 284 S CA -0.672 57.538 58.200 0.017 0.000 0.985 284 S CB 1.259 64.458 63.200 -0.003 0.000 0.968 284 S HN 0.509 nan 8.310 nan 0.000 0.568 285 K N 0.843 121.391 120.400 0.246 0.000 2.147 285 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 285 K C 2.267 179.070 176.600 0.338 0.000 1.049 285 K CA 1.140 57.656 56.287 0.382 0.000 0.936 285 K CB -0.391 32.374 32.500 0.442 0.000 0.722 285 K HN 0.612 nan 8.250 nan 0.000 0.446 286 R N -0.131 120.482 120.500 0.188 0.000 2.096 286 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 286 R C 2.467 178.760 176.300 -0.013 0.000 1.127 286 R CA 1.293 57.443 56.100 0.083 0.000 0.968 286 R CB -0.567 29.729 30.300 -0.006 0.000 0.861 286 R HN 0.295 nan 8.270 nan 0.000 0.440 287 G N 0.212 108.958 108.800 -0.090 0.000 2.459 287 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 287 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 287 G C 0.954 175.788 174.900 -0.110 0.000 1.183 287 G CA 0.818 45.800 45.100 -0.197 0.000 0.776 287 G HN 0.280 nan 8.290 nan 0.000 0.552 288 Y N 1.216 121.556 120.300 0.068 0.000 2.274 288 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 288 Y C 2.845 178.910 175.900 0.274 0.000 1.145 288 Y CA 1.062 59.244 58.100 0.136 0.000 1.203 288 Y CB -0.273 38.271 38.460 0.140 0.000 0.984 288 Y HN 0.179 nan 8.280 nan 0.000 0.533 289 N N -0.256 118.670 118.700 0.377 0.000 2.084 289 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 289 N C 1.792 177.489 175.510 0.312 0.000 1.030 289 N CA 1.654 54.898 53.050 0.323 0.000 0.849 289 N CB -0.269 38.372 38.487 0.256 0.000 1.012 289 N HN 0.397 nan 8.380 nan 0.000 0.423 290 M N 0.690 120.419 119.600 0.215 0.000 2.132 290 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 290 M C 2.407 178.816 176.300 0.182 0.000 1.065 290 M CA 1.018 56.430 55.300 0.187 0.000 1.122 290 M CB -0.338 32.367 32.600 0.176 0.000 1.365 290 M HN 0.111 nan 8.290 nan 0.000 0.411 291 A N -0.428 122.490 122.820 0.164 0.000 1.986 291 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 291 A C 1.797 179.444 177.584 0.105 0.000 1.171 291 A CA 1.618 53.706 52.037 0.086 0.000 0.640 291 A CB -1.299 17.714 19.000 0.021 0.000 0.811 291 A HN 0.527 nan 8.150 nan 0.000 0.451 292 H N -2.716 116.388 119.070 0.057 0.000 2.521 292 H HA -0.055 4.501 4.556 -0.000 0.000 0.286 292 H C 1.294 176.387 175.328 -0.391 0.000 1.034 292 H CA 1.533 57.490 56.048 -0.151 0.000 1.278 292 H CB 0.024 29.633 29.762 -0.255 0.000 1.386 292 H HN 0.661 nan 8.280 nan 0.000 0.567 293 F N -0.363 119.495 119.950 -0.154 0.000 2.399 293 F HA -0.067 4.460 4.527 -0.000 0.000 0.282 293 F C 2.806 178.243 175.800 -0.604 0.000 1.027 293 F CA 0.697 58.387 58.000 -0.518 0.000 1.333 293 F CB -0.254 38.140 39.000 -1.010 0.000 1.132 293 F HN 0.010 nan 8.300 nan 0.000 0.590 294 S N 0.191 115.685 115.700 -0.343 0.000 2.406 294 S HA -0.110 4.359 4.470 -0.000 0.000 0.228 294 S C 1.704 176.252 174.600 -0.088 0.000 1.020 294 S CA 0.846 58.923 58.200 -0.206 0.000 0.965 294 S CB -0.472 62.782 63.200 0.089 0.000 0.798 294 S HN 0.315 nan 8.310 nan 0.000 0.488 295 K N -0.085 120.229 120.400 -0.144 0.000 2.296 295 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 295 K C 0.968 177.217 176.600 -0.586 0.000 1.048 295 K CA 1.109 57.151 56.287 -0.409 0.000 0.966 295 K CB -0.146 31.950 32.500 -0.673 0.000 0.754 295 K HN 0.523 nan 8.250 nan 0.000 0.466 296 F N -0.585 119.181 119.950 -0.307 0.000 2.637 296 F HA 0.098 4.625 4.527 -0.000 0.000 0.284 296 F C 0.667 176.220 175.800 -0.412 0.000 1.105 296 F CA -0.448 57.371 58.000 -0.302 0.000 1.356 296 F CB 0.685 39.535 39.000 -0.251 0.000 1.096 296 F HN -0.359 nan 8.300 nan 0.000 0.616 297 V N 3.995 123.778 119.914 -0.218 0.000 2.258 297 V HA 0.270 4.390 4.120 -0.000 0.000 0.258 297 V C 0.022 175.882 176.094 -0.388 0.000 1.121 297 V CA -0.698 61.366 62.300 -0.392 0.000 0.942 297 V CB -0.576 31.099 31.823 -0.247 0.000 1.170 297 V HN 0.046 nan 8.190 nan 0.000 0.487 298 R N 4.216 124.180 120.500 -0.895 0.000 2.582 298 R HA 0.363 4.703 4.340 -0.000 0.000 0.271 298 R C -2.527 173.708 176.300 -0.109 0.000 1.078 298 R CA -2.837 53.023 56.100 -0.399 0.000 1.127 298 R CB -0.242 29.863 30.300 -0.325 0.000 1.038 298 R HN 0.250 nan 8.270 nan 0.000 0.500 299 P HA -0.031 nan 4.420 nan 0.000 0.261 299 P C 0.747 178.150 177.300 0.171 0.000 1.173 299 P CA 1.240 64.373 63.100 0.055 0.000 0.760 299 P CB 0.341 32.059 31.700 0.029 0.000 0.783 300 G N 1.747 110.661 108.800 0.190 0.000 2.313 300 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 300 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 300 G C 0.074 175.146 174.900 0.287 0.000 1.023 300 G CA -0.530 44.702 45.100 0.221 0.000 0.626 300 G HN 0.477 nan 8.290 nan 0.000 0.503 301 Y N 0.781 121.144 120.300 0.104 0.000 2.652 301 Y HA 0.320 4.869 4.550 -0.000 0.000 0.344 301 Y C 1.053 177.056 175.900 0.172 0.000 1.254 301 Y CA 0.121 58.308 58.100 0.145 0.000 1.480 301 Y CB 0.773 39.333 38.460 0.167 0.000 1.345 301 Y HN 0.139 nan 8.280 nan 0.000 0.617 302 V N 3.327 123.423 119.914 0.304 0.000 2.680 302 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 302 V C -0.253 176.030 176.094 0.314 0.000 1.052 302 V CA -1.352 61.098 62.300 0.249 0.000 0.908 302 V CB 1.738 33.642 31.823 0.137 0.000 1.001 302 V HN 0.662 nan 8.190 nan 0.000 0.431 303 R N 3.569 124.240 120.500 0.285 0.000 2.490 303 R HA 0.624 4.963 4.340 -0.000 0.000 0.280 303 R C -0.510 175.799 176.300 0.016 0.000 1.077 303 R CA -0.233 55.941 56.100 0.123 0.000 1.065 303 R CB 0.664 31.021 30.300 0.096 0.000 1.003 303 R HN 0.834 nan 8.270 nan 0.000 0.470 304 I N -0.845 119.677 120.570 -0.079 0.000 2.957 304 I HA 0.413 4.583 4.170 -0.000 0.000 0.310 304 I C -0.375 175.706 176.117 -0.061 0.000 1.063 304 I CA -1.155 60.123 61.300 -0.036 0.000 1.033 304 I CB 1.792 39.791 38.000 -0.001 0.000 1.230 304 I HN 0.473 nan 8.210 nan 0.000 0.447 305 D N 2.560 122.945 120.400 -0.024 0.000 2.443 305 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 305 D C -0.657 175.636 176.300 -0.012 0.000 1.136 305 D CA 0.589 54.578 54.000 -0.018 0.000 0.879 305 D CB 1.384 42.181 40.800 -0.004 0.000 1.195 305 D HN 0.847 nan 8.370 nan 0.000 0.443 306 A N 2.308 125.126 122.820 -0.004 0.000 2.555 306 A HA 0.315 4.635 4.320 -0.000 0.000 0.297 306 A C -0.262 177.340 177.584 0.030 0.000 1.060 306 A CA -0.757 51.291 52.037 0.018 0.000 0.710 306 A CB 1.066 20.088 19.000 0.036 0.000 1.282 306 A HN 0.395 nan 8.150 nan 0.000 0.399 307 T N 3.070 117.630 114.554 0.011 0.000 2.666 307 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 307 T C 1.598 176.330 174.700 0.054 0.000 1.009 307 T CA 1.057 63.158 62.100 0.002 0.000 1.238 307 T CB 0.006 68.838 68.868 -0.059 0.000 0.969 307 T HN 0.753 nan 8.240 nan 0.000 0.515 308 K N 3.294 123.752 120.400 0.097 0.000 2.217 308 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 308 K C 0.948 177.673 176.600 0.207 0.000 1.051 308 K CA 1.043 57.465 56.287 0.226 0.000 0.952 308 K CB 0.300 32.947 32.500 0.245 0.000 0.736 308 K HN 0.584 nan 8.250 nan 0.000 0.453 309 N N 0.672 119.402 118.700 0.050 0.000 2.732 309 N HA 0.134 4.874 4.740 -0.000 0.000 0.235 309 N C -2.308 173.114 175.510 -0.146 0.000 1.466 309 N CA -0.909 52.080 53.050 -0.103 0.000 0.751 309 N CB 1.383 39.853 38.487 -0.029 0.000 1.317 309 N HN -0.060 nan 8.380 nan 0.000 0.525 310 P HA 0.139 nan 4.420 nan 0.000 0.240 310 P C -0.472 176.732 177.300 -0.159 0.000 1.190 310 P CA 0.513 63.520 63.100 -0.155 0.000 0.781 310 P CB 0.446 32.028 31.700 -0.196 0.000 0.931 311 N N -0.936 117.651 118.700 -0.188 0.000 2.416 311 N HA 0.366 5.106 4.740 -0.000 0.000 0.276 311 N C -0.935 174.453 175.510 -0.204 0.000 1.261 311 N CA -0.635 52.320 53.050 -0.158 0.000 0.790 311 N CB 2.363 40.773 38.487 -0.128 0.000 1.554 311 N HN -0.158 nan 8.380 nan 0.000 0.481 312 A N 1.071 123.805 122.820 -0.143 0.000 2.573 312 A HA 0.044 4.363 4.320 -0.000 0.000 0.250 312 A C 0.548 178.025 177.584 -0.177 0.000 1.049 312 A CA 0.685 52.640 52.037 -0.137 0.000 0.767 312 A CB -0.954 18.006 19.000 -0.066 0.000 0.965 312 A HN 0.945 nan 8.150 nan 0.000 0.514 313 N N -0.943 117.605 118.700 -0.254 0.000 2.878 313 N HA -0.160 4.580 4.740 -0.000 0.000 0.247 313 N C -0.537 174.797 175.510 -0.294 0.000 1.021 313 N CA 0.896 53.847 53.050 -0.166 0.000 0.873 313 N CB -1.589 36.892 38.487 -0.009 0.000 1.128 313 N HN 0.472 nan 8.380 nan 0.000 0.571 314 V N 1.078 120.672 119.914 -0.533 0.000 2.370 314 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 314 V C -0.482 175.214 176.094 -0.663 0.000 1.023 314 V CA -0.457 61.611 62.300 -0.386 0.000 0.857 314 V CB 0.488 32.178 31.823 -0.222 0.000 0.985 314 V HN 0.088 nan 8.190 nan 0.000 0.443 315 Y N 3.048 123.286 120.300 -0.103 0.000 2.376 315 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 315 Y C -0.147 175.714 175.900 -0.064 0.000 0.965 315 Y CA -0.947 56.997 58.100 -0.260 0.000 1.078 315 Y CB 2.313 40.392 38.460 -0.635 0.000 1.193 315 Y HN 0.368 nan 8.280 nan 0.000 0.452 316 V N 2.945 123.036 119.914 0.294 0.000 2.638 316 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 316 V C -0.720 175.666 176.094 0.486 0.000 1.052 316 V CA -0.786 61.744 62.300 0.384 0.000 0.885 316 V CB 1.875 33.858 31.823 0.266 0.000 0.999 316 V HN 0.827 nan 8.190 nan 0.000 0.424 317 S N 2.944 118.886 115.700 0.403 0.000 2.595 317 S HA 0.993 5.463 4.470 -0.000 0.000 0.281 317 S C -0.653 173.978 174.600 0.051 0.000 1.117 317 S CA -0.389 57.913 58.200 0.170 0.000 0.873 317 S CB 2.417 65.724 63.200 0.178 0.000 1.108 317 S HN 1.533 nan 8.310 nan 0.000 0.477 318 A N 0.983 123.618 122.820 -0.309 0.000 2.475 318 A HA 0.868 5.188 4.320 -0.000 0.000 0.301 318 A C -1.899 175.282 177.584 -0.672 0.000 1.059 318 A CA -0.827 51.062 52.037 -0.246 0.000 0.710 318 A CB 0.991 19.973 19.000 -0.030 0.000 1.288 318 A HN 0.874 nan 8.150 nan 0.000 0.408 319 Y N 0.230 120.652 120.300 0.204 0.000 2.534 319 Y HA 0.583 5.133 4.550 -0.000 0.000 0.345 319 Y C 0.048 176.066 175.900 0.197 0.000 1.031 319 Y CA -0.930 57.310 58.100 0.233 0.000 1.022 319 Y CB 2.319 40.985 38.460 0.343 0.000 1.292 319 Y HN 0.766 nan 8.280 nan 0.000 0.459 320 K N 0.773 121.323 120.400 0.251 0.000 2.318 320 K HA 0.984 5.304 4.320 -0.000 0.000 0.249 320 K C -0.725 175.730 176.600 -0.242 0.000 0.942 320 K CA -0.941 55.374 56.287 0.047 0.000 0.808 320 K CB 2.601 35.112 32.500 0.018 0.000 1.189 320 K HN 0.888 nan 8.250 nan 0.000 0.428 321 G N 0.686 109.116 108.800 -0.616 0.000 2.519 321 G HA2 0.242 4.202 3.960 -0.000 0.000 0.292 321 G HA3 0.242 4.202 3.960 -0.000 0.000 0.292 321 G C -1.057 173.426 174.900 -0.695 0.000 1.507 321 G CA -0.474 44.042 45.100 -0.974 0.000 0.806 321 G HN 0.730 nan 8.290 nan 0.000 0.523 322 D N -0.145 120.054 120.400 -0.336 0.000 2.751 322 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 322 D C 0.959 177.230 176.300 -0.049 0.000 1.149 322 D CA 1.655 55.595 54.000 -0.100 0.000 0.682 322 D CB -0.745 40.079 40.800 0.040 0.000 1.068 322 D HN 0.853 nan 8.370 nan 0.000 0.429 323 N N -1.502 117.159 118.700 -0.066 0.000 2.863 323 N HA -0.227 4.513 4.740 -0.000 0.000 0.245 323 N C -0.614 174.898 175.510 0.003 0.000 1.001 323 N CA 1.793 54.830 53.050 -0.021 0.000 0.901 323 N CB -0.195 38.295 38.487 0.006 0.000 1.124 323 N HN 0.527 nan 8.380 nan 0.000 0.582 324 K N 0.094 120.493 120.400 -0.002 0.000 2.221 324 K HA 0.673 4.993 4.320 -0.000 0.000 0.243 324 K C -0.450 176.197 176.600 0.078 0.000 0.968 324 K CA -0.818 55.512 56.287 0.072 0.000 0.846 324 K CB 2.426 35.024 32.500 0.164 0.000 1.141 324 K HN -0.166 nan 8.250 nan 0.000 0.434 325 V N 1.868 121.852 119.914 0.118 0.000 2.435 325 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 325 V C -0.318 175.909 176.094 0.222 0.000 1.030 325 V CA -0.916 61.477 62.300 0.154 0.000 0.881 325 V CB 1.692 33.586 31.823 0.119 0.000 0.983 325 V HN 0.464 nan 8.190 nan 0.000 0.445 326 V N 6.588 126.691 119.914 0.314 0.000 2.398 326 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 326 V C -0.195 176.099 176.094 0.334 0.000 1.026 326 V CA -0.355 62.144 62.300 0.331 0.000 0.868 326 V CB 1.649 33.706 31.823 0.391 0.000 0.982 326 V HN 0.668 nan 8.190 nan 0.000 0.443 327 I N 5.077 125.800 120.570 0.256 0.000 2.436 327 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 327 I C -0.718 175.536 176.117 0.230 0.000 1.010 327 I CA -0.824 60.629 61.300 0.254 0.000 1.098 327 I CB 2.160 40.259 38.000 0.164 0.000 1.266 327 I HN 0.254 nan 8.210 nan 0.000 0.434 328 V N 5.529 125.568 119.914 0.208 0.000 2.347 328 V HA 0.611 4.731 4.120 -0.000 0.000 0.280 328 V C 0.278 176.492 176.094 0.200 0.000 1.021 328 V CA -0.493 61.838 62.300 0.052 0.000 0.847 328 V CB 1.310 32.959 31.823 -0.289 0.000 0.990 328 V HN 0.814 nan 8.190 nan 0.000 0.444 329 A N 6.902 129.842 122.820 0.201 0.000 2.285 329 A HA 0.833 5.153 4.320 -0.000 0.000 0.310 329 A C -0.604 177.071 177.584 0.152 0.000 1.266 329 A CA -0.403 51.803 52.037 0.281 0.000 0.832 329 A CB 0.337 19.651 19.000 0.522 0.000 1.163 329 A HN 0.795 nan 8.150 nan 0.000 0.499 330 I N 2.880 123.536 120.570 0.144 0.000 2.330 330 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 330 I C -0.085 176.096 176.117 0.107 0.000 1.001 330 I CA -0.581 60.785 61.300 0.110 0.000 1.193 330 I CB 1.488 39.574 38.000 0.143 0.000 1.345 330 I HN 0.595 nan 8.210 nan 0.000 0.461 331 N N 6.596 125.343 118.700 0.079 0.000 2.527 331 N HA 0.178 4.918 4.740 -0.000 0.000 0.236 331 N C 0.203 175.749 175.510 0.059 0.000 0.999 331 N CA -0.145 52.936 53.050 0.052 0.000 0.935 331 N CB 0.936 39.442 38.487 0.033 0.000 1.132 331 N HN 0.476 nan 8.380 nan 0.000 0.511 332 K N 0.710 121.149 120.400 0.066 0.000 2.417 332 K HA 0.073 4.392 4.320 -0.000 0.000 0.196 332 K C 0.475 177.095 176.600 0.034 0.000 1.023 332 K CA -0.107 56.211 56.287 0.052 0.000 1.122 332 K CB 0.201 32.763 32.500 0.104 0.000 0.850 332 K HN 0.629 nan 8.250 nan 0.000 0.521 333 S N -0.451 115.267 115.700 0.029 0.000 2.713 333 S HA 0.228 4.698 4.470 -0.000 0.000 0.277 333 S C 0.588 175.211 174.600 0.038 0.000 1.168 333 S CA -0.782 57.433 58.200 0.025 0.000 0.994 333 S CB 0.948 64.154 63.200 0.010 0.000 1.054 333 S HN 0.016 nan 8.310 nan 0.000 0.555 334 N N 0.519 119.242 118.700 0.039 0.000 2.276 334 N HA 0.172 4.912 4.740 -0.000 0.000 0.212 334 N C -0.476 175.065 175.510 0.053 0.000 1.127 334 N CA 0.214 53.295 53.050 0.052 0.000 0.834 334 N CB 0.546 39.060 38.487 0.046 0.000 1.014 334 N HN 0.752 nan 8.380 nan 0.000 0.491 335 T N -1.513 113.068 114.554 0.045 0.000 2.912 335 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 335 T C -0.033 174.690 174.700 0.038 0.000 1.052 335 T CA -0.680 61.450 62.100 0.049 0.000 0.996 335 T CB 1.390 70.281 68.868 0.038 0.000 1.070 335 T HN 0.080 nan 8.240 nan 0.000 0.465 336 G N 2.140 110.980 108.800 0.065 0.000 2.398 336 G HA2 0.506 4.466 3.960 -0.000 0.000 0.246 336 G HA3 0.506 4.466 3.960 -0.000 0.000 0.246 336 G C 0.026 174.914 174.900 -0.021 0.000 1.289 336 G CA 0.043 45.135 45.100 -0.012 0.000 0.869 336 G HN 1.246 nan 8.290 nan 0.000 0.543 337 V N 1.117 120.950 119.914 -0.134 0.000 2.769 337 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 337 V C -0.655 175.448 176.094 0.015 0.000 1.061 337 V CA -1.546 60.741 62.300 -0.021 0.000 0.931 337 V CB 2.139 33.950 31.823 -0.020 0.000 1.010 337 V HN 0.618 nan 8.190 nan 0.000 0.433 338 N N 3.666 122.460 118.700 0.156 0.000 2.434 338 N HA 0.413 5.153 4.740 -0.000 0.000 0.272 338 N C -0.835 174.831 175.510 0.260 0.000 1.040 338 N CA -0.133 53.088 53.050 0.285 0.000 0.956 338 N CB 1.751 40.421 38.487 0.306 0.000 1.108 338 N HN 0.827 nan 8.380 nan 0.000 0.481 339 Q N 1.447 121.354 119.800 0.179 0.000 2.337 339 Q HA 0.351 4.691 4.340 -0.000 0.000 0.266 339 Q C -1.247 174.443 176.000 -0.515 0.000 1.023 339 Q CA -0.715 54.960 55.803 -0.212 0.000 0.829 339 Q CB 1.183 29.698 28.738 -0.371 0.000 1.306 339 Q HN 0.448 nan 8.270 nan 0.000 0.449 340 N N 2.733 120.814 118.700 -1.031 0.000 2.424 340 N HA 0.404 5.144 4.740 -0.000 0.000 0.271 340 N C -1.800 173.012 175.510 -1.164 0.000 0.985 340 N CA -0.187 52.000 53.050 -1.438 0.000 0.921 340 N CB 0.437 37.692 38.487 -2.054 0.000 1.149 340 N HN 0.415 nan 8.380 nan 0.000 0.492 341 F N 2.497 121.881 119.950 -0.944 0.000 2.411 341 F HA 0.433 4.960 4.527 0.000 0.000 0.352 341 F C -0.033 175.461 175.800 -0.510 0.000 1.123 341 F CA -0.888 56.644 58.000 -0.780 0.000 1.044 341 F CB 1.428 39.716 39.000 -1.186 0.000 1.135 341 F HN 0.041 nan 8.300 nan 0.000 0.461 342 V N 5.299 125.117 119.914 -0.161 0.000 2.384 342 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 342 V C -0.240 175.862 176.094 0.013 0.000 1.020 342 V CA -0.815 61.451 62.300 -0.057 0.000 0.850 342 V CB 1.606 33.358 31.823 -0.118 0.000 0.987 342 V HN 0.514 nan 8.190 nan 0.000 0.436 343 L N 5.374 126.638 121.223 0.067 0.000 2.257 343 L HA 0.505 4.845 4.340 -0.000 0.000 0.290 343 L C 0.242 177.141 176.870 0.047 0.000 1.044 343 L CA 0.005 54.887 54.840 0.070 0.000 0.810 343 L CB 0.757 42.875 42.059 0.099 0.000 1.193 343 L HN 0.609 nan 8.230 nan 0.000 0.425 344 Q N 2.076 121.895 119.800 0.031 0.000 2.226 344 Q HA 0.296 4.635 4.340 -0.000 0.000 0.256 344 Q C -0.067 175.948 176.000 0.024 0.000 0.962 344 Q CA -0.782 55.034 55.803 0.022 0.000 0.887 344 Q CB 1.301 30.044 28.738 0.010 0.000 1.282 344 Q HN 0.574 nan 8.270 nan 0.000 0.449 345 N N -0.250 118.463 118.700 0.021 0.000 2.721 345 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 345 N C -0.812 174.712 175.510 0.023 0.000 1.072 345 N CA 1.180 54.242 53.050 0.019 0.000 0.710 345 N CB -0.946 37.550 38.487 0.016 0.000 0.993 345 N HN 0.791 nan 8.380 nan 0.000 0.547 346 G N -2.031 106.786 108.800 0.028 0.000 2.473 346 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 346 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 346 G C -1.188 173.734 174.900 0.036 0.000 1.575 346 G CA -0.193 44.925 45.100 0.030 0.000 0.846 346 G HN 0.541 nan 8.290 nan 0.000 0.585 347 S N -0.549 115.170 115.700 0.031 0.000 2.542 347 S HA 0.981 5.450 4.470 -0.000 0.000 0.293 347 S C 0.032 174.647 174.600 0.026 0.000 1.089 347 S CA -0.104 58.115 58.200 0.031 0.000 0.961 347 S CB 2.216 65.431 63.200 0.025 0.000 1.062 347 S HN 2.244 nan 8.310 nan 0.000 0.483 348 A N 1.074 123.908 122.820 0.023 0.000 2.524 348 A HA 0.932 5.252 4.320 -0.000 0.000 0.289 348 A C 0.385 177.964 177.584 -0.009 0.000 1.248 348 A CA -0.145 51.897 52.037 0.008 0.000 0.712 348 A CB 0.826 19.831 19.000 0.008 0.000 1.312 348 A HN 1.474 nan 8.150 nan 0.000 0.441 349 S N -0.370 115.314 115.700 -0.028 0.000 3.889 349 S HA 0.255 4.725 4.470 -0.000 0.000 0.185 349 S C 0.284 174.845 174.600 -0.066 0.000 0.937 349 S CA 0.499 58.678 58.200 -0.035 0.000 0.985 349 S CB -0.669 62.520 63.200 -0.018 0.000 1.299 349 S HN 1.004 nan 8.310 nan 0.000 0.673 350 N N 0.314 118.976 118.700 -0.064 0.000 2.456 350 N HA 0.564 5.303 4.740 -0.000 0.000 0.296 350 N C -1.518 173.916 175.510 -0.126 0.000 1.102 350 N CA -0.533 52.467 53.050 -0.083 0.000 0.924 350 N CB 1.942 40.401 38.487 -0.046 0.000 1.186 350 N HN 0.303 nan 8.380 nan 0.000 0.492 351 V N 1.855 121.661 119.914 -0.180 0.000 2.483 351 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 351 V C -0.382 175.646 176.094 -0.110 0.000 1.027 351 V CA -0.761 61.414 62.300 -0.209 0.000 0.855 351 V CB 1.268 32.768 31.823 -0.538 0.000 0.995 351 V HN 0.780 nan 8.190 nan 0.000 0.424 352 S N 4.600 120.272 115.700 -0.046 0.000 2.651 352 S HA 0.851 5.321 4.470 -0.000 0.000 0.291 352 S C -0.359 174.169 174.600 -0.120 0.000 1.141 352 S CA -0.878 57.244 58.200 -0.131 0.000 1.027 352 S CB 1.365 64.496 63.200 -0.114 0.000 1.043 352 S HN 0.866 nan 8.310 nan 0.000 0.530 353 R N 0.494 120.758 120.500 -0.392 0.000 2.536 353 R HA 0.409 4.749 4.340 -0.000 0.000 0.269 353 R C -1.881 174.144 176.300 -0.458 0.000 1.113 353 R CA -0.772 55.119 56.100 -0.349 0.000 0.948 353 R CB 1.005 31.051 30.300 -0.424 0.000 1.237 353 R HN 0.526 nan 8.270 nan 0.000 0.441 354 W N 3.319 124.477 121.300 -0.237 0.000 2.570 354 W HA 0.550 5.210 4.660 -0.000 0.000 0.337 354 W C -0.515 175.959 176.519 -0.075 0.000 1.067 354 W CA -1.040 56.223 57.345 -0.137 0.000 1.229 354 W CB 1.929 31.327 29.460 -0.102 0.000 1.355 354 W HN 0.350 nan 8.180 nan 0.000 0.555 355 I N 1.298 121.977 120.570 0.181 0.000 2.569 355 I HA 0.352 4.522 4.170 -0.000 0.000 0.296 355 I C -0.050 176.163 176.117 0.160 0.000 1.028 355 I CA -0.346 61.040 61.300 0.144 0.000 1.082 355 I CB 2.317 40.331 38.000 0.023 0.000 1.264 355 I HN 0.064 nan 8.210 nan 0.000 0.429 356 T N 3.899 118.535 114.554 0.136 0.000 2.841 356 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 356 T C -0.422 174.218 174.700 -0.101 0.000 0.991 356 T CA -0.685 61.426 62.100 0.018 0.000 0.966 356 T CB 1.355 70.330 68.868 0.179 0.000 0.962 356 T HN 0.747 nan 8.240 nan 0.000 0.438 357 S N 0.862 116.314 115.700 -0.412 0.000 2.903 357 S HA 0.513 4.983 4.470 -0.000 0.000 0.314 357 S C 1.612 175.429 174.600 -1.305 0.000 1.177 357 S CA -0.172 57.703 58.200 -0.542 0.000 0.859 357 S CB 0.770 63.862 63.200 -0.180 0.000 1.265 357 S HN 0.598 nan 8.310 nan 0.000 0.584 358 S N 1.200 116.262 115.700 -1.063 0.000 2.400 358 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 358 S C 1.535 175.816 174.600 -0.531 0.000 1.025 358 S CA 1.548 59.184 58.200 -0.939 0.000 0.993 358 S CB -1.019 62.028 63.200 -0.255 0.000 0.808 358 S HN 1.132 nan 8.310 nan 0.000 0.478 359 S N 0.287 115.759 115.700 -0.380 0.000 2.540 359 S HA 0.399 4.869 4.470 -0.000 0.000 0.222 359 S C 0.462 174.929 174.600 -0.223 0.000 1.008 359 S CA -0.085 57.975 58.200 -0.232 0.000 0.939 359 S CB 0.117 63.233 63.200 -0.141 0.000 0.865 359 S HN 0.734 nan 8.310 nan 0.000 0.499 360 S N 1.336 116.864 115.700 -0.288 0.000 2.546 360 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 360 S C -1.765 172.635 174.600 -0.333 0.000 1.121 360 S CA -0.925 57.129 58.200 -0.244 0.000 0.887 360 S CB 1.311 64.413 63.200 -0.163 0.000 1.094 360 S HN 0.103 nan 8.310 nan 0.000 0.474 361 N N 1.504 119.976 118.700 -0.380 0.000 2.372 361 N HA 0.413 5.153 4.740 -0.000 0.000 0.285 361 N C -0.264 175.005 175.510 -0.402 0.000 1.008 361 N CA -0.752 51.903 53.050 -0.658 0.000 0.880 361 N CB 1.283 38.948 38.487 -1.369 0.000 1.239 361 N HN 0.856 nan 8.380 nan 0.000 0.484 362 L N 0.435 121.545 121.223 -0.187 0.000 3.965 362 L HA -0.290 4.050 4.340 -0.000 0.000 0.476 362 L C 0.314 177.319 176.870 0.225 0.000 1.201 362 L CA 0.716 55.590 54.840 0.056 0.000 0.710 362 L CB -0.832 41.244 42.059 0.028 0.000 1.509 362 L HN 0.635 nan 8.230 nan 0.000 0.815 363 Q N 1.843 121.728 119.800 0.141 0.000 2.290 363 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 363 Q C -2.282 173.706 176.000 -0.019 0.000 0.941 363 Q CA -1.933 53.915 55.803 0.075 0.000 0.912 363 Q CB 1.727 30.448 28.738 -0.028 0.000 1.244 363 Q HN 0.028 nan 8.270 nan 0.000 0.441 364 P HA 0.043 nan 4.420 nan 0.000 0.265 364 P C -0.500 176.610 177.300 -0.317 0.000 1.193 364 P CA 0.208 62.989 63.100 -0.531 0.000 0.765 364 P CB 0.815 32.263 31.700 -0.419 0.000 0.823 365 G N 1.688 110.278 108.800 -0.350 0.000 2.613 365 G HA2 0.546 4.506 3.960 -0.000 0.000 0.303 365 G HA3 0.546 4.506 3.960 -0.000 0.000 0.303 365 G C -0.479 174.311 174.900 -0.182 0.000 1.312 365 G CA -0.525 44.460 45.100 -0.191 0.000 1.036 365 G HN 0.518 nan 8.290 nan 0.000 0.513 366 T N -0.543 113.955 114.554 -0.093 0.000 2.926 366 T HA 0.205 4.555 4.350 -0.000 0.000 0.307 366 T C 0.405 175.060 174.700 -0.075 0.000 1.059 366 T CA -0.609 61.447 62.100 -0.073 0.000 1.122 366 T CB 0.639 69.492 68.868 -0.026 0.000 0.972 366 T HN 0.317 nan 8.240 nan 0.000 0.545 367 N N 1.303 119.953 118.700 -0.083 0.000 2.415 367 N HA 0.420 5.159 4.740 -0.000 0.000 0.248 367 N C -0.428 175.062 175.510 -0.034 0.000 1.271 367 N CA -0.274 52.729 53.050 -0.077 0.000 0.913 367 N CB 0.080 38.520 38.487 -0.077 0.000 1.129 367 N HN 0.605 nan 8.380 nan 0.000 0.444 368 L N -0.060 121.133 121.223 -0.050 0.000 2.350 368 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 368 L C -0.187 176.627 176.870 -0.093 0.000 1.015 368 L CA -0.845 53.977 54.840 -0.030 0.000 0.821 368 L CB 2.259 44.326 42.059 0.013 0.000 1.370 368 L HN 0.376 nan 8.230 nan 0.000 0.416 369 T N -0.064 114.463 114.554 -0.046 0.000 2.887 369 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 369 T C -0.438 174.239 174.700 -0.039 0.000 1.021 369 T CA -0.599 61.466 62.100 -0.058 0.000 1.000 369 T CB 2.337 71.190 68.868 -0.025 0.000 1.034 369 T HN 0.182 nan 8.240 nan 0.000 0.467 370 V N 2.730 122.609 119.914 -0.058 0.000 2.461 370 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 370 V C 0.310 176.371 176.094 -0.055 0.000 1.047 370 V CA -0.474 61.810 62.300 -0.027 0.000 0.955 370 V CB 1.025 32.838 31.823 -0.015 0.000 0.988 370 V HN 1.028 nan 8.190 nan 0.000 0.471 371 S N 4.754 120.366 115.700 -0.147 0.000 2.464 371 S HA 0.603 5.072 4.470 -0.000 0.000 0.313 371 S C 1.016 175.489 174.600 -0.211 0.000 1.078 371 S CA 0.176 58.262 58.200 -0.191 0.000 1.096 371 S CB 0.652 63.705 63.200 -0.245 0.000 1.032 371 S HN 1.426 nan 8.310 nan 0.000 0.498 372 G N 4.466 113.232 108.800 -0.058 0.000 2.720 372 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.293 372 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.293 372 G C 0.215 175.132 174.900 0.027 0.000 1.256 372 G CA 0.446 45.553 45.100 0.010 0.000 0.974 372 G HN 0.830 nan 8.290 nan 0.000 0.551 373 N N 1.175 119.926 118.700 0.085 0.000 2.282 373 N HA 0.474 5.214 4.740 -0.000 0.000 0.240 373 N C 0.024 175.637 175.510 0.171 0.000 1.182 373 N CA 0.753 53.867 53.050 0.107 0.000 0.874 373 N CB 0.283 38.829 38.487 0.098 0.000 1.126 373 N HN 1.295 nan 8.380 nan 0.000 0.516 374 H N -2.073 117.046 119.070 0.080 0.000 2.990 374 H HA 0.681 5.237 4.556 -0.000 0.000 0.336 374 H C -1.461 173.984 175.328 0.194 0.000 1.306 374 H CA -1.548 54.531 56.048 0.050 0.000 1.118 374 H CB 0.955 30.652 29.762 -0.108 0.000 1.856 374 H HN -0.014 nan 8.280 nan 0.000 0.538 375 F N -1.578 118.390 119.950 0.029 0.000 2.641 375 F HA 0.579 5.106 4.527 -0.000 0.000 0.308 375 F C -2.067 173.779 175.800 0.076 0.000 1.105 375 F CA -1.490 56.537 58.000 0.046 0.000 0.964 375 F CB 1.054 40.052 39.000 -0.003 0.000 1.294 375 F HN 0.560 nan 8.300 nan 0.000 0.442 376 W N 2.406 123.849 121.300 0.238 0.000 2.376 376 W HA 0.777 5.436 4.660 -0.000 0.000 0.322 376 W C -0.318 176.368 176.519 0.278 0.000 1.160 376 W CA -0.378 57.063 57.345 0.159 0.000 1.218 376 W CB 1.937 31.484 29.460 0.144 0.000 1.205 376 W HN 0.862 nan 8.180 nan 0.000 0.559 377 A N 1.842 124.964 122.820 0.504 0.000 2.515 377 A HA 0.492 4.811 4.320 -0.000 0.000 0.298 377 A C -1.969 175.912 177.584 0.494 0.000 1.059 377 A CA -0.800 51.554 52.037 0.527 0.000 0.698 377 A CB 1.117 20.462 19.000 0.576 0.000 1.289 377 A HN 0.701 nan 8.150 nan 0.000 0.404 378 H N 1.381 120.654 119.070 0.339 0.000 2.562 378 H HA 0.629 5.185 4.556 -0.000 0.000 0.314 378 H C -1.119 174.363 175.328 0.257 0.000 1.079 378 H CA -0.303 55.897 56.048 0.252 0.000 1.349 378 H CB 0.598 30.464 29.762 0.173 0.000 1.432 378 H HN 0.467 nan 8.280 nan 0.000 0.479 379 L N 8.620 129.701 121.223 -0.236 0.000 2.283 379 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 379 L C -2.230 174.465 176.870 -0.290 0.000 1.033 379 L CA -2.209 52.573 54.840 -0.098 0.000 0.848 379 L CB 1.198 43.288 42.059 0.051 0.000 1.226 379 L HN 0.584 nan 8.230 nan 0.000 0.429 380 P HA -0.026 nan 4.420 nan 0.000 0.269 380 P C -0.158 177.152 177.300 0.017 0.000 1.211 380 P CA -0.159 62.926 63.100 -0.024 0.000 0.781 380 P CB 0.579 32.336 31.700 0.095 0.000 0.877 381 A N 2.224 125.084 122.820 0.068 0.000 2.483 381 A HA 0.045 4.365 4.320 -0.000 0.000 0.238 381 A C 0.582 178.254 177.584 0.146 0.000 1.070 381 A CA -0.052 52.038 52.037 0.087 0.000 0.770 381 A CB -0.591 18.466 19.000 0.096 0.000 1.008 381 A HN 0.655 nan 8.150 nan 0.000 0.497 382 Q N -0.707 119.182 119.800 0.148 0.000 2.408 382 Q HA -0.195 4.145 4.340 -0.000 0.000 0.290 382 Q C 0.232 176.458 176.000 0.378 0.000 1.221 382 Q CA 1.350 57.286 55.803 0.221 0.000 0.895 382 Q CB -2.560 26.369 28.738 0.319 0.000 1.241 382 Q HN 1.208 nan 8.270 nan 0.000 0.494 383 S N -2.371 113.473 115.700 0.240 0.000 2.607 383 S HA 0.791 5.261 4.470 -0.000 0.000 0.303 383 S C -0.335 174.344 174.600 0.131 0.000 1.086 383 S CA -0.603 57.742 58.200 0.243 0.000 0.995 383 S CB 3.217 66.495 63.200 0.131 0.000 1.084 383 S HN 0.251 nan 8.310 nan 0.000 0.507 384 V N 1.736 121.680 119.914 0.051 0.000 2.495 384 V HA 0.735 4.855 4.120 -0.000 0.000 0.298 384 V C -0.892 175.035 176.094 -0.278 0.000 1.031 384 V CA 0.014 62.206 62.300 -0.179 0.000 0.871 384 V CB 1.694 33.302 31.823 -0.358 0.000 0.988 384 V HN 1.143 nan 8.190 nan 0.000 0.432 385 T N 4.475 118.917 114.554 -0.186 0.000 2.841 385 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 385 T C -0.423 174.133 174.700 -0.241 0.000 1.000 385 T CA -0.339 61.635 62.100 -0.210 0.000 0.977 385 T CB 1.534 70.170 68.868 -0.386 0.000 0.979 385 T HN 0.722 nan 8.240 nan 0.000 0.446 386 T N 3.517 117.929 114.554 -0.236 0.000 2.772 386 T HA 0.506 4.855 4.350 -0.000 0.000 0.288 386 T C -0.497 173.934 174.700 -0.447 0.000 0.994 386 T CA -0.426 61.432 62.100 -0.404 0.000 0.951 386 T CB -0.076 68.278 68.868 -0.856 0.000 0.933 386 T HN 0.325 nan 8.240 nan 0.000 0.447 387 F N 2.053 121.947 119.950 -0.093 0.000 2.396 387 F HA 0.485 5.012 4.527 -0.000 0.000 0.343 387 F C 0.389 176.192 175.800 0.005 0.000 1.104 387 F CA -0.933 57.037 58.000 -0.051 0.000 1.161 387 F CB 0.902 39.841 39.000 -0.101 0.000 1.146 387 F HN 0.152 nan 8.300 nan 0.000 0.522 388 V N 4.578 124.640 119.914 0.247 0.000 2.357 388 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 388 V C -0.507 175.672 176.094 0.141 0.000 1.018 388 V CA -0.761 61.688 62.300 0.248 0.000 0.841 388 V CB 1.456 33.510 31.823 0.384 0.000 0.991 388 V HN 0.503 nan 8.190 nan 0.000 0.437 389 V N 4.688 124.666 119.914 0.107 0.000 2.370 389 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 389 V C 0.069 176.190 176.094 0.046 0.000 1.023 389 V CA -0.880 61.431 62.300 0.019 0.000 0.857 389 V CB 1.465 33.290 31.823 0.003 0.000 0.985 389 V HN 0.916 nan 8.190 nan 0.000 0.443 390 N N 5.068 123.781 118.700 0.022 0.000 2.401 390 N HA 0.357 5.097 4.740 -0.000 0.000 0.255 390 N C 0.249 175.768 175.510 0.016 0.000 1.110 390 N CA -0.597 52.471 53.050 0.029 0.000 0.949 390 N CB 0.775 39.277 38.487 0.025 0.000 1.110 390 N HN 0.741 nan 8.380 nan 0.000 0.490 391 R N 1.763 122.277 120.500 0.023 0.000 2.541 391 R HA 0.540 4.880 4.340 -0.000 0.000 0.254 391 R C -0.781 175.528 176.300 0.016 0.000 1.130 391 R CA -0.597 55.514 56.100 0.020 0.000 1.152 391 R CB 0.452 30.767 30.300 0.025 0.000 1.222 391 R HN 0.180 nan 8.270 nan 0.000 0.579 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.848 54.840 0.013 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502