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 3hzi_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLVTWMNNQ RVGELTKLAN GAHTFKYAPE WLASRYARPL SLSLPLQRGN DATA SEQUENCE ITSDAVFNFF DNLLPDSPIV RDRIVKRYHA KSRQPFDLLS EIGRDSVGAV DATA SEQUENCE TLIPEDETVT HPIMAWEKLT EARLEEVLTA YKADIPLGXI REXXDFRISV DATA SEQUENCE AGAQEKTALL RIGNDWCIPK GITPTTHIIK LPIXXXXXXX XXXXLSQSVD DATA SEQUENCE NEYYCLLLAK ELGLNVPDAE IIKAGNVRAL AVERFDRRWN ARRTVLLRLP DATA SEQUENCE QEDMCQTFGL PSSVKYESDG GPGIARIMAF LXGSSEALKD RYDFMKFQVF DATA SEQUENCE QWLIGATQGH AKNFSVFIQA GGSYRLTPFY DIISAFPVLG GTGIHISDLK DATA SEQUENCE LAMGLNASKG KKTAIDKIYP RHFLATAKVL RFPEVQMHEI LSDFARXIPA DATA SEQUENCE ALDNVKTSLP TDFPENVVTA VESNVLRLHG RLSREY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.436 177.300 0.226 0.000 1.155 2 P CA 0.000 63.191 63.100 0.152 0.000 0.800 2 P CB 0.000 31.780 31.700 0.133 0.000 0.726 3 K N 0.762 121.232 120.400 0.118 0.000 2.285 3 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 3 K C -0.132 176.591 176.600 0.205 0.000 1.000 3 K CA -0.145 56.197 56.287 0.092 0.000 0.887 3 K CB 0.401 32.915 32.500 0.024 0.000 0.997 3 K HN 0.369 nan 8.250 nan 0.000 0.510 4 L N 1.681 123.011 121.223 0.179 0.000 2.476 4 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 4 L C -1.137 175.808 176.870 0.124 0.000 0.965 4 L CA -0.922 54.051 54.840 0.222 0.000 0.845 4 L CB 1.926 44.239 42.059 0.423 0.000 1.259 4 L HN 0.302 nan 8.230 nan 0.000 0.403 5 V N 2.271 122.285 119.914 0.167 0.000 2.743 5 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 5 V C 0.252 176.449 176.094 0.172 0.000 1.057 5 V CA -0.316 62.050 62.300 0.110 0.000 1.006 5 V CB 1.671 33.641 31.823 0.245 0.000 1.024 5 V HN 0.742 nan 8.190 nan 0.000 0.473 6 T N 3.384 117.925 114.554 -0.022 0.000 2.842 6 T HA 0.449 4.799 4.350 -0.000 0.000 0.308 6 T C -0.980 173.642 174.700 -0.130 0.000 1.041 6 T CA -0.175 61.984 62.100 0.099 0.000 0.964 6 T CB 0.254 69.263 68.868 0.235 0.000 0.972 6 T HN 0.570 nan 8.240 nan 0.000 0.460 7 W N 2.663 123.957 121.300 -0.010 0.000 2.647 7 W HA 0.766 5.426 4.660 -0.000 0.000 0.353 7 W C -0.142 176.332 176.519 -0.075 0.000 1.080 7 W CA -1.341 55.970 57.345 -0.057 0.000 1.208 7 W CB 0.956 30.405 29.460 -0.017 0.000 1.396 7 W HN 0.269 nan 8.180 nan 0.000 0.573 8 M N 2.694 122.360 119.600 0.111 0.000 2.204 8 M HA 0.205 4.685 4.480 -0.000 0.000 0.293 8 M C -0.147 176.193 176.300 0.066 0.000 0.994 8 M CA -0.646 54.682 55.300 0.046 0.000 0.925 8 M CB 1.578 34.148 32.600 -0.050 0.000 1.577 8 M HN 0.495 nan 8.290 nan 0.000 0.439 9 N N 3.431 122.163 118.700 0.054 0.000 2.702 9 N HA -0.235 4.505 4.740 -0.000 0.000 0.255 9 N C -0.623 174.918 175.510 0.052 0.000 0.983 9 N CA 0.857 53.923 53.050 0.026 0.000 0.768 9 N CB -1.030 37.444 38.487 -0.021 0.000 0.918 9 N HN 0.929 nan 8.380 nan 0.000 0.540 10 N N -0.925 117.848 118.700 0.121 0.000 2.815 10 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 10 N C -0.970 174.725 175.510 0.309 0.000 1.110 10 N CA 0.762 53.923 53.050 0.185 0.000 0.699 10 N CB -0.730 37.808 38.487 0.084 0.000 1.040 10 N HN 0.629 nan 8.380 nan 0.000 0.555 11 Q N 0.474 120.465 119.800 0.318 0.000 2.533 11 Q HA 0.189 4.529 4.340 -0.000 0.000 0.251 11 Q C -0.190 175.839 176.000 0.049 0.000 0.966 11 Q CA -0.485 55.463 55.803 0.242 0.000 0.714 11 Q CB 1.865 30.727 28.738 0.208 0.000 1.284 11 Q HN 0.181 nan 8.270 nan 0.000 0.478 12 R N 2.304 122.681 120.500 -0.204 0.000 2.526 12 R HA -0.061 4.279 4.340 -0.000 0.000 0.319 12 R C 0.043 176.097 176.300 -0.409 0.000 0.888 12 R CA 0.327 55.971 56.100 -0.760 0.000 1.127 12 R CB 0.371 30.122 30.300 -0.915 0.000 0.888 12 R HN 0.430 nan 8.270 nan 0.000 0.410 13 V N 4.073 123.643 119.914 -0.574 0.000 2.949 13 V HA 0.264 4.384 4.120 -0.000 0.000 0.245 13 V C 1.180 177.086 176.094 -0.313 0.000 1.086 13 V CA 1.428 63.217 62.300 -0.851 0.000 1.097 13 V CB 0.507 31.694 31.823 -1.060 0.000 0.762 13 V HN 1.054 nan 8.190 nan 0.000 0.470 14 G N 0.462 109.074 108.800 -0.314 0.000 2.552 14 G HA2 0.449 4.409 3.960 -0.000 0.000 0.137 14 G HA3 0.449 4.409 3.960 -0.000 0.000 0.137 14 G C -1.433 173.190 174.900 -0.460 0.000 1.135 14 G CA 0.195 45.061 45.100 -0.389 0.000 1.047 14 G HN 0.444 nan 8.290 nan 0.000 0.501 15 E N -0.994 118.778 120.200 -0.715 0.000 2.748 15 E HA 0.415 4.765 4.350 -0.000 0.000 0.320 15 E C -1.880 174.440 176.600 -0.467 0.000 0.996 15 E CA -0.877 55.278 56.400 -0.407 0.000 0.835 15 E CB 1.369 30.909 29.700 -0.267 0.000 1.265 15 E HN 0.813 nan 8.360 nan 0.000 0.420 16 L N 2.206 123.341 121.223 -0.147 0.000 2.397 16 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 16 L C -0.823 175.929 176.870 -0.196 0.000 1.148 16 L CA 0.849 55.638 54.840 -0.086 0.000 0.825 16 L CB 1.524 43.503 42.059 -0.134 0.000 1.117 16 L HN 0.745 nan 8.230 nan 0.000 0.456 17 T N 4.990 119.389 114.554 -0.258 0.000 2.886 17 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 17 T C -1.009 173.401 174.700 -0.484 0.000 1.012 17 T CA -0.700 61.187 62.100 -0.355 0.000 0.982 17 T CB 1.275 70.008 68.868 -0.225 0.000 1.018 17 T HN 0.558 nan 8.240 nan 0.000 0.451 18 K N 4.737 124.718 120.400 -0.699 0.000 2.389 18 K HA 0.492 4.812 4.320 -0.000 0.000 0.261 18 K C -0.090 176.277 176.600 -0.388 0.000 1.014 18 K CA -0.569 55.306 56.287 -0.686 0.000 0.920 18 K CB 0.426 32.338 32.500 -0.980 0.000 1.149 18 K HN 0.517 nan 8.250 nan 0.000 0.444 19 L N 2.331 123.384 121.223 -0.283 0.000 2.394 19 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 19 L C 1.789 178.572 176.870 -0.145 0.000 1.225 19 L CA 0.147 54.882 54.840 -0.175 0.000 0.829 19 L CB 0.148 42.127 42.059 -0.133 0.000 1.195 19 L HN 0.761 nan 8.230 nan 0.000 0.548 20 A N 0.659 123.423 122.820 -0.094 0.000 1.872 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 20 A C 1.587 179.131 177.584 -0.066 0.000 1.187 20 A CA 1.558 53.556 52.037 -0.066 0.000 0.614 20 A CB -1.151 17.822 19.000 -0.044 0.000 0.826 20 A HN 0.950 nan 8.150 nan 0.000 0.442 21 N N -0.556 118.103 118.700 -0.068 0.000 2.523 21 N HA 0.258 4.998 4.740 -0.000 0.000 0.208 21 N C 0.889 176.351 175.510 -0.079 0.000 1.313 21 N CA 0.621 53.635 53.050 -0.060 0.000 0.853 21 N CB -0.364 38.093 38.487 -0.049 0.000 1.090 21 N HN 0.543 nan 8.380 nan 0.000 0.463 22 G N -0.765 107.969 108.800 -0.110 0.000 2.212 22 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 22 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 22 G C 0.224 174.992 174.900 -0.220 0.000 1.002 22 G CA 0.232 45.239 45.100 -0.155 0.000 0.729 22 G HN 0.810 nan 8.290 nan 0.000 0.517 23 A N 0.273 122.981 122.820 -0.187 0.000 2.354 23 A HA 0.614 4.934 4.320 -0.000 0.000 0.281 23 A C 0.165 177.633 177.584 -0.193 0.000 1.174 23 A CA -0.367 51.593 52.037 -0.129 0.000 0.828 23 A CB 0.122 19.077 19.000 -0.075 0.000 1.099 23 A HN 0.517 nan 8.150 nan 0.000 0.516 24 H N 1.838 120.857 119.070 -0.084 0.000 2.800 24 H HA 0.444 5.000 4.556 -0.000 0.000 0.291 24 H C 0.846 176.188 175.328 0.024 0.000 1.076 24 H CA 0.960 56.995 56.048 -0.022 0.000 1.452 24 H CB 0.767 30.630 29.762 0.169 0.000 1.461 24 H HN 0.719 nan 8.280 nan 0.000 0.488 25 T N 0.369 114.953 114.554 0.050 0.000 2.916 25 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 25 T C -0.895 173.870 174.700 0.109 0.000 1.064 25 T CA -0.976 61.169 62.100 0.075 0.000 1.011 25 T CB 1.725 70.590 68.868 -0.005 0.000 1.152 25 T HN 0.387 nan 8.240 nan 0.000 0.510 26 F N 0.415 120.344 119.950 -0.036 0.000 2.608 26 F HA 0.729 5.256 4.527 -0.000 0.000 0.309 26 F C -1.011 174.710 175.800 -0.131 0.000 1.103 26 F CA -0.776 57.173 58.000 -0.085 0.000 0.954 26 F CB 1.938 40.914 39.000 -0.040 0.000 1.267 26 F HN 0.953 nan 8.300 nan 0.000 0.444 27 K N 4.473 124.347 120.400 -0.876 0.000 2.464 27 K HA 0.439 4.759 4.320 -0.000 0.000 0.253 27 K C -1.651 174.490 176.600 -0.765 0.000 0.933 27 K CA -0.586 55.396 56.287 -0.508 0.000 0.801 27 K CB 1.659 33.993 32.500 -0.275 0.000 1.271 27 K HN 0.698 nan 8.250 nan 0.000 0.430 28 Y N 0.729 120.952 120.300 -0.127 0.000 2.240 28 Y HA 0.382 4.932 4.550 -0.000 0.000 0.341 28 Y C 0.477 176.335 175.900 -0.071 0.000 1.326 28 Y CA -0.061 58.033 58.100 -0.009 0.000 1.569 28 Y CB 1.013 39.606 38.460 0.221 0.000 1.426 28 Y HN 0.635 nan 8.280 nan 0.000 0.587 29 A N 1.358 124.312 122.820 0.223 0.000 2.271 29 A HA 0.404 4.724 4.320 -0.000 0.000 0.317 29 A C -2.100 175.582 177.584 0.163 0.000 1.245 29 A CA -1.722 50.374 52.037 0.098 0.000 0.857 29 A CB 0.538 19.564 19.000 0.044 0.000 1.175 29 A HN 0.542 nan 8.150 nan 0.000 0.512 30 P HA -0.286 nan 4.420 nan 0.000 0.218 30 P C 1.362 178.709 177.300 0.078 0.000 1.150 30 P CA 2.011 65.156 63.100 0.076 0.000 0.841 30 P CB 0.253 31.977 31.700 0.041 0.000 0.784 31 E N -1.236 119.019 120.200 0.091 0.000 2.028 31 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 31 E C 2.110 178.795 176.600 0.141 0.000 0.988 31 E CA 1.018 57.475 56.400 0.095 0.000 0.799 31 E CB -1.642 28.111 29.700 0.087 0.000 0.755 31 E HN 0.375 nan 8.360 nan 0.000 0.447 32 W N 2.354 123.665 121.300 0.019 0.000 2.425 32 W HA -0.066 4.594 4.660 -0.000 0.000 0.277 32 W C 1.594 178.123 176.519 0.017 0.000 1.231 32 W CA 0.500 57.870 57.345 0.040 0.000 1.248 32 W CB -0.137 29.366 29.460 0.072 0.000 1.117 32 W HN 0.119 nan 8.180 nan 0.000 0.568 33 L N 1.658 122.908 121.223 0.046 0.000 2.700 33 L HA -0.021 4.319 4.340 -0.000 0.000 0.240 33 L C 1.598 178.360 176.870 -0.180 0.000 1.162 33 L CA 1.238 56.008 54.840 -0.118 0.000 0.874 33 L CB -0.488 41.576 42.059 0.008 0.000 1.001 33 L HN 0.064 nan 8.230 nan 0.000 0.447 34 A N -2.150 120.567 122.820 -0.172 0.000 2.704 34 A HA 0.164 4.484 4.320 -0.000 0.000 0.260 34 A C 0.723 178.210 177.584 -0.161 0.000 1.144 34 A CA 0.012 51.963 52.037 -0.143 0.000 0.985 34 A CB 0.157 19.117 19.000 -0.067 0.000 1.256 34 A HN 0.260 nan 8.150 nan 0.000 0.598 35 S N -0.210 115.346 115.700 -0.240 0.000 2.584 35 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 35 S C 1.406 175.866 174.600 -0.233 0.000 1.346 35 S CA -0.115 57.975 58.200 -0.183 0.000 1.018 35 S CB 0.639 63.737 63.200 -0.171 0.000 0.899 35 S HN 0.468 nan 8.310 nan 0.000 0.542 36 R N 1.591 121.994 120.500 -0.162 0.000 2.091 36 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 36 R C 1.670 177.739 176.300 -0.385 0.000 1.136 36 R CA 2.170 58.094 56.100 -0.294 0.000 0.959 36 R CB -0.565 29.494 30.300 -0.403 0.000 0.856 36 R HN 0.762 nan 8.270 nan 0.000 0.437 37 Y N 0.909 121.085 120.300 -0.206 0.000 2.516 37 Y HA 0.182 4.731 4.550 -0.000 0.000 0.291 37 Y C 1.120 176.727 175.900 -0.488 0.000 1.131 37 Y CA -0.059 57.919 58.100 -0.204 0.000 1.281 37 Y CB -0.346 38.116 38.460 0.003 0.000 1.013 37 Y HN 0.040 nan 8.280 nan 0.000 0.554 38 A N 2.580 124.936 122.820 -0.773 0.000 2.616 38 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 38 A C 0.600 177.925 177.584 -0.432 0.000 0.987 38 A CA 0.791 52.167 52.037 -1.102 0.000 0.800 38 A CB -0.416 18.116 19.000 -0.780 0.000 0.883 38 A HN 0.588 nan 8.150 nan 0.000 0.496 39 R N 2.182 122.601 120.500 -0.136 0.000 2.728 39 R HA 0.484 4.824 4.340 -0.000 0.000 0.259 39 R C -3.518 172.968 176.300 0.311 0.000 1.057 39 R CA -1.521 54.653 56.100 0.122 0.000 0.908 39 R CB 0.949 31.365 30.300 0.193 0.000 1.259 39 R HN 0.437 nan 8.270 nan 0.000 0.472 40 P HA -0.023 nan 4.420 nan 0.000 0.269 40 P C 0.462 177.883 177.300 0.201 0.000 1.209 40 P CA -0.520 62.695 63.100 0.191 0.000 0.776 40 P CB 0.829 32.588 31.700 0.099 0.000 0.876 41 L N 1.809 123.125 121.223 0.154 0.000 2.275 41 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 41 L C 0.767 177.476 176.870 -0.270 0.000 1.119 41 L CA 1.638 56.388 54.840 -0.149 0.000 0.790 41 L CB -0.567 41.160 42.059 -0.554 0.000 0.919 41 L HN 0.543 nan 8.230 nan 0.000 0.443 42 S N -2.401 113.172 115.700 -0.212 0.000 2.548 42 S HA 0.262 4.732 4.470 -0.000 0.000 0.278 42 S C 0.409 174.973 174.600 -0.060 0.000 1.150 42 S CA -0.722 57.401 58.200 -0.129 0.000 0.907 42 S CB 0.525 63.545 63.200 -0.299 0.000 1.108 42 S HN 0.095 nan 8.310 nan 0.000 0.459 43 L N 3.291 124.489 121.223 -0.040 0.000 2.349 43 L HA -0.061 4.279 4.340 -0.000 0.000 0.220 43 L C 2.207 179.051 176.870 -0.043 0.000 1.130 43 L CA 1.604 56.417 54.840 -0.045 0.000 0.791 43 L CB -0.303 41.688 42.059 -0.115 0.000 0.918 43 L HN 0.832 nan 8.230 nan 0.000 0.444 44 S N -1.357 114.307 115.700 -0.059 0.000 2.575 44 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 44 S C 0.667 175.251 174.600 -0.028 0.000 0.966 44 S CA -0.243 57.937 58.200 -0.033 0.000 0.911 44 S CB 0.095 63.279 63.200 -0.026 0.000 0.780 44 S HN 0.306 nan 8.310 nan 0.000 0.514 45 L N 2.828 124.022 121.223 -0.049 0.000 2.480 45 L HA 0.446 4.786 4.340 -0.000 0.000 0.253 45 L C -2.830 174.120 176.870 0.134 0.000 1.324 45 L CA -1.816 53.019 54.840 -0.008 0.000 0.916 45 L CB 1.576 43.513 42.059 -0.203 0.000 1.160 45 L HN 0.025 nan 8.230 nan 0.000 0.503 46 P HA 0.094 nan 4.420 nan 0.000 0.271 46 P C -0.090 177.287 177.300 0.128 0.000 1.216 46 P CA -0.240 62.922 63.100 0.104 0.000 0.776 46 P CB 1.076 32.815 31.700 0.065 0.000 0.881 47 L N 2.883 124.054 121.223 -0.086 0.000 2.601 47 L HA 0.006 4.346 4.340 -0.000 0.000 0.277 47 L C 1.252 178.093 176.870 -0.049 0.000 1.219 47 L CA 0.870 55.514 54.840 -0.327 0.000 0.915 47 L CB -0.760 41.077 42.059 -0.371 0.000 1.160 47 L HN 0.533 nan 8.230 nan 0.000 0.494 48 Q N 2.254 122.098 119.800 0.073 0.000 2.633 48 Q HA 0.381 4.721 4.340 -0.000 0.000 0.289 48 Q C -0.274 175.817 176.000 0.151 0.000 0.940 48 Q CA -1.057 54.809 55.803 0.106 0.000 0.785 48 Q CB 1.520 30.335 28.738 0.129 0.000 1.467 48 Q HN 0.393 nan 8.270 nan 0.000 0.401 49 R N 0.639 121.198 120.500 0.098 0.000 2.075 49 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 49 R C 1.327 177.685 176.300 0.096 0.000 1.126 49 R CA 1.699 57.854 56.100 0.092 0.000 0.963 49 R CB -0.380 29.952 30.300 0.053 0.000 0.858 49 R HN 0.726 nan 8.270 nan 0.000 0.435 50 G N 0.875 109.727 108.800 0.085 0.000 2.608 50 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.212 50 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.212 50 G C -0.207 174.728 174.900 0.059 0.000 1.572 50 G CA -0.429 44.708 45.100 0.062 0.000 1.064 50 G HN 0.183 nan 8.290 nan 0.000 0.556 51 N N 0.273 118.996 118.700 0.038 0.000 2.399 51 N HA 0.320 5.060 4.740 -0.000 0.000 0.295 51 N C -0.460 175.088 175.510 0.064 0.000 1.048 51 N CA -0.493 52.571 53.050 0.023 0.000 0.886 51 N CB 2.114 40.598 38.487 -0.005 0.000 1.185 51 N HN 0.107 nan 8.380 nan 0.000 0.487 52 I N 1.279 121.909 120.570 0.100 0.000 2.472 52 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 52 I C 1.492 177.669 176.117 0.099 0.000 1.016 52 I CA -0.168 61.203 61.300 0.118 0.000 1.348 52 I CB 0.544 38.638 38.000 0.155 0.000 1.417 52 I HN 0.569 nan 8.210 nan 0.000 0.521 53 T N -0.836 113.768 114.554 0.083 0.000 3.209 53 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 53 T C 0.525 175.271 174.700 0.076 0.000 0.977 53 T CA -0.418 61.725 62.100 0.071 0.000 0.922 53 T CB -0.211 68.682 68.868 0.042 0.000 1.152 53 T HN 0.592 nan 8.240 nan 0.000 0.527 54 S N 0.960 116.713 115.700 0.088 0.000 2.617 54 S HA 0.291 4.761 4.470 -0.000 0.000 0.269 54 S C 0.587 175.256 174.600 0.116 0.000 1.292 54 S CA -0.585 57.667 58.200 0.087 0.000 1.010 54 S CB 0.941 64.189 63.200 0.080 0.000 0.944 54 S HN 0.086 nan 8.310 nan 0.000 0.536 55 D N 1.448 121.915 120.400 0.111 0.000 2.178 55 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 55 D C 2.177 178.588 176.300 0.186 0.000 0.980 55 D CA 1.502 55.597 54.000 0.158 0.000 0.842 55 D CB -0.808 40.072 40.800 0.133 0.000 0.948 55 D HN 0.747 nan 8.370 nan 0.000 0.472 56 A N 0.855 123.752 122.820 0.129 0.000 2.009 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 56 A C 2.516 180.172 177.584 0.119 0.000 1.175 56 A CA 1.506 53.605 52.037 0.104 0.000 0.651 56 A CB -0.710 18.331 19.000 0.067 0.000 0.815 56 A HN 0.197 nan 8.150 nan 0.000 0.459 57 V N -1.682 118.330 119.914 0.163 0.000 2.270 57 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 57 V C 2.206 178.528 176.094 0.381 0.000 1.043 57 V CA 1.956 64.389 62.300 0.222 0.000 1.014 57 V CB -1.022 30.959 31.823 0.264 0.000 0.645 57 V HN 0.599 nan 8.190 nan 0.000 0.447 58 F N 2.232 122.282 119.950 0.168 0.000 2.075 58 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 58 F C 2.254 178.112 175.800 0.096 0.000 1.113 58 F CA 1.980 60.033 58.000 0.088 0.000 1.218 58 F CB -0.655 38.324 39.000 -0.035 0.000 0.984 58 F HN 0.183 nan 8.300 nan 0.000 0.472 59 N N 0.135 118.887 118.700 0.087 0.000 2.060 59 N HA -0.282 4.458 4.740 -0.000 0.000 0.195 59 N C 1.812 177.267 175.510 -0.091 0.000 1.028 59 N CA 1.897 54.920 53.050 -0.045 0.000 0.861 59 N CB -1.156 37.362 38.487 0.051 0.000 1.029 59 N HN 0.452 nan 8.380 nan 0.000 0.428 60 F N 0.074 119.912 119.950 -0.186 0.000 2.126 60 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 60 F C 1.754 177.318 175.800 -0.393 0.000 1.096 60 F CA 1.383 59.184 58.000 -0.330 0.000 1.255 60 F CB -0.248 38.455 39.000 -0.495 0.000 0.997 60 F HN -0.031 nan 8.300 nan 0.000 0.479 61 F N 0.150 120.129 119.950 0.049 0.000 2.293 61 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 61 F C 2.222 177.869 175.800 -0.254 0.000 1.089 61 F CA 1.127 59.094 58.000 -0.055 0.000 1.377 61 F CB -0.521 38.525 39.000 0.078 0.000 1.051 61 F HN 0.017 nan 8.300 nan 0.000 0.511 62 D N 0.157 120.393 120.400 -0.274 0.000 2.144 62 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 62 D C 1.663 177.811 176.300 -0.253 0.000 0.978 62 D CA 1.130 54.898 54.000 -0.387 0.000 0.833 62 D CB -0.336 40.037 40.800 -0.711 0.000 0.961 62 D HN -0.025 nan 8.370 nan 0.000 0.470 63 N N -0.115 118.420 118.700 -0.274 0.000 2.609 63 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 63 N C 1.138 176.490 175.510 -0.263 0.000 1.157 63 N CA 0.158 53.056 53.050 -0.254 0.000 0.918 63 N CB 0.137 38.452 38.487 -0.286 0.000 0.978 63 N HN 0.384 nan 8.380 nan 0.000 0.448 64 L N -0.294 120.785 121.223 -0.240 0.000 2.554 64 L HA 0.212 4.552 4.340 -0.000 0.000 0.225 64 L C 0.413 177.219 176.870 -0.107 0.000 1.104 64 L CA 0.217 54.945 54.840 -0.186 0.000 0.866 64 L CB 0.295 42.278 42.059 -0.126 0.000 1.047 64 L HN -0.021 nan 8.230 nan 0.000 0.468 65 L N -0.623 120.541 121.223 -0.098 0.000 2.352 65 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 65 L C -2.168 174.664 176.870 -0.064 0.000 1.034 65 L CA -2.101 52.699 54.840 -0.067 0.000 0.806 65 L CB 0.589 42.614 42.059 -0.057 0.000 1.244 65 L HN -0.287 nan 8.230 nan 0.000 0.447 66 P HA -0.036 nan 4.420 nan 0.000 0.264 66 P C -0.513 176.766 177.300 -0.034 0.000 1.183 66 P CA 0.132 63.214 63.100 -0.030 0.000 0.763 66 P CB 0.440 32.133 31.700 -0.012 0.000 0.807 67 D N -0.200 120.179 120.400 -0.035 0.000 2.218 67 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 67 D C 0.761 177.048 176.300 -0.021 0.000 0.976 67 D CA 1.265 55.242 54.000 -0.037 0.000 0.853 67 D CB -0.223 40.548 40.800 -0.048 0.000 0.939 67 D HN 0.231 nan 8.370 nan 0.000 0.481 68 S N 0.256 115.949 115.700 -0.011 0.000 2.489 68 S HA 0.213 4.683 4.470 -0.000 0.000 0.277 68 S C -1.890 172.712 174.600 0.004 0.000 1.230 68 S CA -1.586 56.613 58.200 -0.002 0.000 1.053 68 S CB 1.442 64.644 63.200 0.003 0.000 0.955 68 S HN -0.241 nan 8.310 nan 0.000 0.488 69 P HA -0.023 nan 4.420 nan 0.000 0.223 69 P C 0.550 177.860 177.300 0.016 0.000 1.144 69 P CA 0.765 63.874 63.100 0.014 0.000 0.783 69 P CB 0.086 31.796 31.700 0.016 0.000 0.771 70 I N -2.215 118.364 120.570 0.015 0.000 2.703 70 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 70 I C 2.067 178.197 176.117 0.022 0.000 1.151 70 I CA 0.899 62.210 61.300 0.018 0.000 1.470 70 I CB -0.897 37.113 38.000 0.017 0.000 1.112 70 I HN -0.212 nan 8.210 nan 0.000 0.437 71 V N 0.616 120.542 119.914 0.020 0.000 2.453 71 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 71 V C 2.541 178.649 176.094 0.024 0.000 1.048 71 V CA 1.453 63.767 62.300 0.024 0.000 1.049 71 V CB -0.893 30.941 31.823 0.019 0.000 0.672 71 V HN 0.322 nan 8.190 nan 0.000 0.457 72 R N 0.465 120.976 120.500 0.018 0.000 2.080 72 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 72 R C 2.127 178.443 176.300 0.026 0.000 1.137 72 R CA 2.182 58.293 56.100 0.018 0.000 0.943 72 R CB -0.592 29.720 30.300 0.019 0.000 0.846 72 R HN 0.462 nan 8.270 nan 0.000 0.431 73 D N 0.053 120.468 120.400 0.026 0.000 2.178 73 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 73 D C 1.955 178.275 176.300 0.034 0.000 0.980 73 D CA 0.922 54.938 54.000 0.026 0.000 0.842 73 D CB 0.118 40.930 40.800 0.020 0.000 0.948 73 D HN 0.089 nan 8.370 nan 0.000 0.472 74 R N -0.108 120.415 120.500 0.038 0.000 2.120 74 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 74 R C 1.942 178.286 176.300 0.074 0.000 1.123 74 R CA 0.777 56.907 56.100 0.049 0.000 0.975 74 R CB -0.128 30.201 30.300 0.048 0.000 0.866 74 R HN 0.344 nan 8.270 nan 0.000 0.446 75 I N 0.163 120.776 120.570 0.072 0.000 2.286 75 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 75 I C 2.184 178.388 176.117 0.144 0.000 1.104 75 I CA 1.014 62.375 61.300 0.102 0.000 1.397 75 I CB -1.195 36.823 38.000 0.030 0.000 1.072 75 I HN -0.111 nan 8.210 nan 0.000 0.417 76 V N 1.891 121.857 119.914 0.086 0.000 3.330 76 V HA -0.200 3.920 4.120 -0.000 0.000 0.273 76 V C 2.384 178.527 176.094 0.081 0.000 1.179 76 V CA 1.157 63.504 62.300 0.079 0.000 1.174 76 V CB -1.331 30.509 31.823 0.030 0.000 0.794 76 V HN 0.461 nan 8.190 nan 0.000 0.527 77 K N 0.960 121.421 120.400 0.102 0.000 1.975 77 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 77 K C 2.393 179.066 176.600 0.121 0.000 1.037 77 K CA 1.407 57.741 56.287 0.079 0.000 0.971 77 K CB -0.092 32.449 32.500 0.069 0.000 0.749 77 K HN 0.223 nan 8.250 nan 0.000 0.444 78 R N 0.142 120.707 120.500 0.108 0.000 2.103 78 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 78 R C 0.615 176.904 176.300 -0.018 0.000 1.132 78 R CA 1.567 57.645 56.100 -0.036 0.000 0.925 78 R CB -1.228 28.914 30.300 -0.264 0.000 0.842 78 R HN 0.312 nan 8.270 nan 0.000 0.430 79 Y N 0.996 121.361 120.300 0.109 0.000 2.436 79 Y HA 0.136 4.686 4.550 -0.000 0.000 0.343 79 Y C 0.159 176.165 175.900 0.176 0.000 1.008 79 Y CA -0.655 57.512 58.100 0.112 0.000 1.241 79 Y CB -0.007 38.490 38.460 0.061 0.000 1.153 79 Y HN 0.088 nan 8.280 nan 0.000 0.521 80 H N 2.238 121.378 119.070 0.116 0.000 3.629 80 H HA 0.307 4.863 4.556 -0.000 0.000 0.245 80 H C 0.240 175.612 175.328 0.073 0.000 1.599 80 H CA -0.382 55.711 56.048 0.075 0.000 1.557 80 H CB -0.619 29.168 29.762 0.042 0.000 1.823 80 H HN 0.773 nan 8.280 nan 0.000 0.614 81 A N 2.216 125.116 122.820 0.134 0.000 2.371 81 A HA 0.142 4.462 4.320 -0.000 0.000 0.257 81 A C 1.368 178.978 177.584 0.043 0.000 1.089 81 A CA -0.622 51.458 52.037 0.071 0.000 0.794 81 A CB 0.545 19.570 19.000 0.041 0.000 1.029 81 A HN 0.476 nan 8.150 nan 0.000 0.488 82 K N 0.291 120.713 120.400 0.037 0.000 2.574 82 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 82 K C 0.530 177.154 176.600 0.040 0.000 1.035 82 K CA 1.195 57.506 56.287 0.040 0.000 0.982 82 K CB -0.474 32.056 32.500 0.049 0.000 0.795 82 K HN 0.844 nan 8.250 nan 0.000 0.491 83 S N -1.462 114.261 115.700 0.039 0.000 2.653 83 S HA 0.216 4.686 4.470 -0.000 0.000 0.264 83 S C -0.592 174.038 174.600 0.050 0.000 1.070 83 S CA -0.737 57.492 58.200 0.048 0.000 0.885 83 S CB 0.309 63.554 63.200 0.075 0.000 1.157 83 S HN 0.132 nan 8.310 nan 0.000 0.479 84 R N 0.330 120.865 120.500 0.059 0.000 2.334 84 R HA 0.247 4.587 4.340 -0.000 0.000 0.216 84 R C 0.182 176.536 176.300 0.090 0.000 0.905 84 R CA -0.259 55.875 56.100 0.057 0.000 1.064 84 R CB 0.082 30.411 30.300 0.049 0.000 1.046 84 R HN 0.488 nan 8.270 nan 0.000 0.508 85 Q N 1.153 121.029 119.800 0.127 0.000 2.286 85 Q HA -0.008 4.332 4.340 -0.000 0.000 0.290 85 Q C -1.809 174.325 176.000 0.223 0.000 1.049 85 Q CA -1.047 54.884 55.803 0.214 0.000 0.923 85 Q CB 1.133 30.020 28.738 0.248 0.000 1.183 85 Q HN -0.021 nan 8.270 nan 0.000 0.383 86 P HA -0.263 nan 4.420 nan 0.000 0.214 86 P C 1.101 178.532 177.300 0.218 0.000 1.164 86 P CA 1.320 64.513 63.100 0.154 0.000 0.942 86 P CB -0.277 31.442 31.700 0.032 0.000 0.791 87 F N 0.912 120.999 119.950 0.229 0.000 2.063 87 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 87 F C 1.850 177.694 175.800 0.073 0.000 1.105 87 F CA 1.948 60.039 58.000 0.151 0.000 1.215 87 F CB -1.208 37.905 39.000 0.189 0.000 0.972 87 F HN -0.069 nan 8.300 nan 0.000 0.483 88 D N 0.601 120.958 120.400 -0.070 0.000 2.108 88 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 88 D C 2.498 178.690 176.300 -0.179 0.000 0.995 88 D CA 2.166 56.045 54.000 -0.201 0.000 0.834 88 D CB -0.819 39.969 40.800 -0.020 0.000 0.967 88 D HN 0.349 nan 8.370 nan 0.000 0.446 89 L N 0.609 121.785 121.223 -0.078 0.000 2.013 89 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 89 L C 2.795 179.587 176.870 -0.129 0.000 1.073 89 L CA 0.810 55.595 54.840 -0.092 0.000 0.753 89 L CB -0.595 41.436 42.059 -0.047 0.000 0.890 89 L HN 0.032 nan 8.230 nan 0.000 0.432 90 L N -0.710 120.452 121.223 -0.101 0.000 2.129 90 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 90 L C 2.622 179.406 176.870 -0.144 0.000 1.087 90 L CA 1.165 55.958 54.840 -0.080 0.000 0.757 90 L CB -0.437 41.616 42.059 -0.010 0.000 0.896 90 L HN 0.225 nan 8.230 nan 0.000 0.434 91 S N -1.186 114.352 115.700 -0.271 0.000 2.436 91 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 91 S C 1.684 176.181 174.600 -0.172 0.000 1.014 91 S CA 0.683 58.712 58.200 -0.284 0.000 0.950 91 S CB 0.001 62.903 63.200 -0.496 0.000 0.784 91 S HN 0.413 nan 8.310 nan 0.000 0.504 92 E N 1.526 121.619 120.200 -0.179 0.000 2.021 92 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 92 E C 1.627 178.074 176.600 -0.255 0.000 0.971 92 E CA 0.774 57.062 56.400 -0.187 0.000 0.825 92 E CB -0.432 29.134 29.700 -0.225 0.000 0.788 92 E HN 0.612 nan 8.360 nan 0.000 0.460 93 I N -1.005 119.375 120.570 -0.317 0.000 3.826 93 I HA 0.299 4.469 4.170 -0.000 0.000 0.319 93 I C 1.340 177.366 176.117 -0.152 0.000 1.394 93 I CA 0.111 61.240 61.300 -0.285 0.000 1.197 93 I CB 0.048 37.857 38.000 -0.319 0.000 1.096 93 I HN -0.039 nan 8.210 nan 0.000 0.409 94 G N 0.751 109.480 108.800 -0.118 0.000 2.956 94 G HA2 0.002 3.962 3.960 -0.000 0.000 0.207 94 G HA3 0.002 3.962 3.960 -0.000 0.000 0.207 94 G C 1.549 176.431 174.900 -0.030 0.000 1.162 94 G CA -0.120 44.948 45.100 -0.053 0.000 0.796 94 G HN 0.400 nan 8.290 nan 0.000 0.527 95 R N 0.126 120.583 120.500 -0.071 0.000 2.057 95 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 95 R C 0.358 176.620 176.300 -0.064 0.000 1.136 95 R CA 0.858 56.918 56.100 -0.067 0.000 0.968 95 R CB -0.133 30.096 30.300 -0.117 0.000 0.863 95 R HN 0.221 nan 8.270 nan 0.000 0.433 96 D N 1.784 122.126 120.400 -0.097 0.000 2.781 96 D HA 0.062 4.702 4.640 -0.000 0.000 0.254 96 D C -0.544 175.715 176.300 -0.068 0.000 1.213 96 D CA -0.138 53.809 54.000 -0.089 0.000 0.994 96 D CB 0.344 41.065 40.800 -0.132 0.000 1.019 96 D HN -0.031 nan 8.370 nan 0.000 0.514 97 S N 1.057 116.732 115.700 -0.042 0.000 2.634 97 S HA 0.378 4.848 4.470 -0.000 0.000 0.261 97 S C 0.513 175.073 174.600 -0.065 0.000 1.271 97 S CA -0.718 57.454 58.200 -0.046 0.000 0.985 97 S CB 0.789 63.977 63.200 -0.021 0.000 0.968 97 S HN 0.086 nan 8.310 nan 0.000 0.568 98 V N 2.311 122.170 119.914 -0.091 0.000 3.503 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.300 98 V C 1.936 177.983 176.094 -0.079 0.000 1.099 98 V CA 0.715 62.947 62.300 -0.114 0.000 1.117 98 V CB -0.453 31.280 31.823 -0.149 0.000 1.122 98 V HN 1.421 nan 8.190 nan 0.000 0.476 99 G N 1.580 110.340 108.800 -0.067 0.000 2.595 99 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.297 99 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.297 99 G C 0.576 175.487 174.900 0.018 0.000 1.181 99 G CA 0.648 45.751 45.100 0.006 0.000 0.963 99 G HN 2.124 nan 8.290 nan 0.000 0.541 100 A N -1.523 121.320 122.820 0.037 0.000 2.584 100 A HA 0.632 4.952 4.320 -0.000 0.000 0.220 100 A C 0.645 178.264 177.584 0.058 0.000 1.182 100 A CA 1.232 53.292 52.037 0.037 0.000 1.043 100 A CB -0.339 18.689 19.000 0.048 0.000 1.164 100 A HN 2.262 nan 8.150 nan 0.000 0.506 101 V N -0.504 119.458 119.914 0.079 0.000 2.740 101 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 101 V C -0.162 176.010 176.094 0.130 0.000 1.054 101 V CA 0.417 62.792 62.300 0.125 0.000 1.106 101 V CB 0.719 32.658 31.823 0.194 0.000 0.957 101 V HN 0.264 nan 8.190 nan 0.000 0.486 102 T N 6.478 121.136 114.554 0.174 0.000 2.949 102 T HA 0.583 4.933 4.350 -0.000 0.000 0.300 102 T C -0.499 174.347 174.700 0.244 0.000 0.988 102 T CA -0.323 61.876 62.100 0.165 0.000 0.993 102 T CB 0.962 69.913 68.868 0.138 0.000 0.984 102 T HN 0.650 nan 8.240 nan 0.000 0.442 103 L N 4.774 126.107 121.223 0.185 0.000 2.265 103 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 103 L C -0.624 176.327 176.870 0.136 0.000 1.033 103 L CA -0.930 54.023 54.840 0.189 0.000 0.814 103 L CB 0.736 42.877 42.059 0.137 0.000 1.203 103 L HN 0.398 nan 8.230 nan 0.000 0.423 104 I N 4.214 124.901 120.570 0.196 0.000 2.498 104 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 104 I C -2.325 173.888 176.117 0.160 0.000 1.032 104 I CA -2.926 58.459 61.300 0.141 0.000 1.073 104 I CB 1.770 39.824 38.000 0.091 0.000 1.251 104 I HN 0.219 nan 8.210 nan 0.000 0.426 105 P HA 0.036 nan 4.420 nan 0.000 0.265 105 P C 0.995 178.370 177.300 0.126 0.000 1.193 105 P CA 0.198 63.358 63.100 0.100 0.000 0.765 105 P CB 0.965 32.699 31.700 0.057 0.000 0.823 106 E N 3.229 123.508 120.200 0.131 0.000 2.049 106 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 106 E C 0.067 176.724 176.600 0.095 0.000 1.007 106 E CA 1.685 58.159 56.400 0.123 0.000 0.809 106 E CB -0.303 29.448 29.700 0.085 0.000 0.749 106 E HN 0.580 nan 8.360 nan 0.000 0.450 107 D N 0.381 120.825 120.400 0.073 0.000 2.848 107 D HA 0.036 4.676 4.640 -0.000 0.000 0.232 107 D C -0.450 175.875 176.300 0.041 0.000 1.107 107 D CA 0.210 54.241 54.000 0.051 0.000 1.020 107 D CB 0.015 40.842 40.800 0.046 0.000 1.148 107 D HN 0.198 nan 8.370 nan 0.000 0.453 108 E N -0.189 120.034 120.200 0.039 0.000 2.430 108 E HA -0.029 4.321 4.350 -0.000 0.000 0.291 108 E C 0.024 176.608 176.600 -0.028 0.000 1.100 108 E CA -0.111 56.294 56.400 0.007 0.000 0.610 108 E CB -0.383 29.332 29.700 0.025 0.000 1.222 108 E HN 0.111 nan 8.360 nan 0.000 0.407 109 T N -0.141 114.388 114.554 -0.043 0.000 2.607 109 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 109 T C 0.776 175.351 174.700 -0.209 0.000 1.049 109 T CA 1.290 63.335 62.100 -0.093 0.000 1.162 109 T CB -0.216 68.611 68.868 -0.068 0.000 0.863 109 T HN 0.427 nan 8.240 nan 0.000 0.424 110 V N 2.827 122.600 119.914 -0.235 0.000 5.895 110 V HA -0.186 3.934 4.120 -0.000 0.000 0.172 110 V C 0.730 176.527 176.094 -0.496 0.000 0.726 110 V CA 0.618 62.671 62.300 -0.412 0.000 0.593 110 V CB -2.062 29.377 31.823 -0.641 0.000 0.566 110 V HN 0.572 nan 8.190 nan 0.000 0.391 111 T N 5.058 119.435 114.554 -0.294 0.000 4.597 111 T HA 0.040 4.390 4.350 -0.000 0.000 0.214 111 T C 0.715 175.319 174.700 -0.160 0.000 0.868 111 T CA 0.030 62.000 62.100 -0.217 0.000 1.157 111 T CB -0.716 68.069 68.868 -0.139 0.000 1.378 111 T HN 0.651 nan 8.240 nan 0.000 1.011 112 H N 2.168 121.182 119.070 -0.092 0.000 3.025 112 H HA 0.006 4.562 4.556 -0.000 0.000 0.365 112 H C -2.016 173.280 175.328 -0.054 0.000 1.204 112 H CA -1.310 54.699 56.048 -0.065 0.000 1.406 112 H CB -0.215 29.507 29.762 -0.067 0.000 1.355 112 H HN 0.181 nan 8.280 nan 0.000 0.610 113 P HA -0.116 nan 4.420 nan 0.000 0.253 113 P C 1.017 178.347 177.300 0.050 0.000 1.159 113 P CA 0.270 63.400 63.100 0.050 0.000 0.779 113 P CB 0.170 31.894 31.700 0.039 0.000 0.745 114 I N 3.002 123.595 120.570 0.038 0.000 2.179 114 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 114 I C 1.244 177.422 176.117 0.102 0.000 1.088 114 I CA 2.047 63.377 61.300 0.051 0.000 1.357 114 I CB -0.473 37.552 38.000 0.041 0.000 1.051 114 I HN 0.390 nan 8.210 nan 0.000 0.409 115 M N 0.464 120.138 119.600 0.124 0.000 2.850 115 M HA 0.394 4.874 4.480 -0.000 0.000 0.288 115 M C -0.570 175.839 176.300 0.183 0.000 1.450 115 M CA -0.132 55.322 55.300 0.257 0.000 0.555 115 M CB 1.079 33.873 32.600 0.323 0.000 1.507 115 M HN -0.004 nan 8.290 nan 0.000 0.415 116 A N 1.397 124.306 122.820 0.150 0.000 2.330 116 A HA 1.020 5.340 4.320 -0.000 0.000 0.329 116 A C -1.679 176.050 177.584 0.243 0.000 1.135 116 A CA -0.365 51.641 52.037 -0.052 0.000 0.817 116 A CB 1.275 20.238 19.000 -0.062 0.000 1.269 116 A HN 0.719 nan 8.150 nan 0.000 0.469 117 W N 0.196 121.525 121.300 0.047 0.000 4.179 117 W HA 0.508 5.168 4.660 -0.000 0.000 0.279 117 W C -1.244 175.313 176.519 0.064 0.000 1.268 117 W CA -0.461 56.920 57.345 0.060 0.000 1.284 117 W CB 0.368 29.869 29.460 0.069 0.000 1.216 117 W HN 0.731 nan 8.180 nan 0.000 0.509 118 E N 4.617 124.976 120.200 0.265 0.000 2.046 118 E HA 0.137 4.487 4.350 -0.000 0.000 0.279 118 E C -0.083 176.669 176.600 0.254 0.000 0.989 118 E CA -0.609 55.902 56.400 0.185 0.000 0.798 118 E CB 0.815 30.593 29.700 0.130 0.000 1.086 118 E HN 0.527 nan 8.360 nan 0.000 0.399 119 K N 5.096 125.660 120.400 0.273 0.000 2.491 119 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 119 K C -0.162 176.541 176.600 0.172 0.000 1.026 119 K CA 0.125 56.556 56.287 0.241 0.000 1.070 119 K CB 0.333 32.956 32.500 0.206 0.000 0.887 119 K HN 0.581 nan 8.250 nan 0.000 0.481 120 L N 3.543 124.871 121.223 0.175 0.000 2.417 120 L HA 0.120 4.460 4.340 -0.000 0.000 0.268 120 L C 0.929 177.866 176.870 0.112 0.000 1.158 120 L CA -0.358 54.565 54.840 0.139 0.000 0.819 120 L CB 1.164 43.315 42.059 0.152 0.000 1.112 120 L HN 0.758 nan 8.230 nan 0.000 0.458 121 T N -1.963 112.638 114.554 0.079 0.000 2.913 121 T HA 0.173 4.523 4.350 -0.000 0.000 0.287 121 T C 0.846 175.578 174.700 0.054 0.000 1.008 121 T CA -0.826 61.311 62.100 0.061 0.000 1.067 121 T CB 1.214 70.107 68.868 0.042 0.000 0.996 121 T HN 0.564 nan 8.240 nan 0.000 0.513 122 E N 1.092 121.322 120.200 0.049 0.000 2.284 122 E HA -0.091 4.259 4.350 -0.000 0.000 0.200 122 E C 1.997 178.608 176.600 0.017 0.000 1.008 122 E CA 1.554 57.978 56.400 0.039 0.000 0.829 122 E CB -0.691 29.029 29.700 0.034 0.000 0.744 122 E HN 0.778 nan 8.360 nan 0.000 0.491 123 A N 0.599 123.427 122.820 0.014 0.000 1.871 123 A HA 0.028 4.348 4.320 -0.000 0.000 0.211 123 A C 2.027 179.607 177.584 -0.006 0.000 1.207 123 A CA 0.769 52.805 52.037 -0.001 0.000 0.620 123 A CB -0.233 18.766 19.000 -0.002 0.000 0.860 123 A HN 0.046 nan 8.150 nan 0.000 0.450 124 R N -0.861 119.642 120.500 0.005 0.000 2.140 124 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 124 R C 2.039 178.335 176.300 -0.006 0.000 1.150 124 R CA 1.728 57.830 56.100 0.003 0.000 0.966 124 R CB -0.638 29.679 30.300 0.028 0.000 0.869 124 R HN 0.485 nan 8.270 nan 0.000 0.445 125 L N 1.172 122.397 121.223 0.004 0.000 2.017 125 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 125 L C 2.090 178.928 176.870 -0.053 0.000 1.073 125 L CA 1.975 56.802 54.840 -0.022 0.000 0.745 125 L CB -0.557 41.490 42.059 -0.020 0.000 0.894 125 L HN 0.146 nan 8.230 nan 0.000 0.432 126 E N -1.086 119.089 120.200 -0.043 0.000 2.153 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 126 E C 1.979 178.546 176.600 -0.055 0.000 0.988 126 E CA 0.823 57.194 56.400 -0.048 0.000 0.811 126 E CB 0.024 29.701 29.700 -0.039 0.000 0.746 126 E HN 0.488 nan 8.360 nan 0.000 0.466 127 E N 0.093 120.261 120.200 -0.053 0.000 2.005 127 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 127 E C 2.203 178.755 176.600 -0.080 0.000 1.010 127 E CA 1.458 57.818 56.400 -0.067 0.000 0.825 127 E CB -0.372 29.294 29.700 -0.056 0.000 0.769 127 E HN 0.181 nan 8.360 nan 0.000 0.456 128 V N 1.665 121.533 119.914 -0.077 0.000 2.469 128 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 128 V C 2.335 178.408 176.094 -0.035 0.000 1.064 128 V CA 1.182 63.429 62.300 -0.087 0.000 1.066 128 V CB -0.480 31.276 31.823 -0.113 0.000 0.667 128 V HN 0.241 nan 8.190 nan 0.000 0.461 129 L N 0.835 122.043 121.223 -0.024 0.000 2.675 129 L HA 0.016 4.356 4.340 -0.000 0.000 0.239 129 L C 1.417 178.381 176.870 0.155 0.000 1.151 129 L CA 1.253 56.123 54.840 0.049 0.000 0.905 129 L CB -0.642 41.408 42.059 -0.014 0.000 1.057 129 L HN 0.621 nan 8.230 nan 0.000 0.435 130 T N -6.866 107.659 114.554 -0.048 0.000 3.407 130 T HA 0.241 4.591 4.350 -0.000 0.000 0.308 130 T C 1.267 175.643 174.700 -0.540 0.000 0.919 130 T CA 0.313 62.139 62.100 -0.456 0.000 0.960 130 T CB 0.427 69.106 68.868 -0.314 0.000 1.193 130 T HN 0.069 nan 8.240 nan 0.000 0.568 131 A N 1.402 124.097 122.820 -0.209 0.000 2.125 131 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 131 A C 1.795 179.313 177.584 -0.109 0.000 1.156 131 A CA 1.227 53.183 52.037 -0.135 0.000 0.671 131 A CB -1.068 17.900 19.000 -0.054 0.000 0.794 131 A HN 0.898 nan 8.150 nan 0.000 0.459 132 Y N -1.618 118.663 120.300 -0.033 0.000 2.544 132 Y HA 0.226 4.776 4.550 -0.000 0.000 0.286 132 Y C 1.743 177.632 175.900 -0.020 0.000 1.141 132 Y CA 0.692 58.779 58.100 -0.022 0.000 1.299 132 Y CB -0.222 38.226 38.460 -0.020 0.000 1.030 132 Y HN 0.115 nan 8.280 nan 0.000 0.543 133 K N 0.877 120.934 120.400 -0.572 0.000 2.155 133 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 133 K C 1.748 178.258 176.600 -0.150 0.000 1.052 133 K CA 0.830 56.915 56.287 -0.338 0.000 0.948 133 K CB -0.040 32.208 32.500 -0.420 0.000 0.728 133 K HN 0.450 nan 8.250 nan 0.000 0.448 134 A N 1.339 124.075 122.820 -0.140 0.000 3.909 134 A HA 0.106 4.426 4.320 -0.000 0.000 0.180 134 A C -0.118 177.444 177.584 -0.036 0.000 1.812 134 A CA 0.318 52.309 52.037 -0.077 0.000 1.557 134 A CB 0.088 19.041 19.000 -0.079 0.000 1.216 134 A HN 0.058 nan 8.150 nan 0.000 0.386 135 D N -0.358 120.027 120.400 -0.025 0.000 2.997 135 D HA 0.371 5.011 4.640 -0.000 0.000 0.362 135 D C -1.291 175.014 176.300 0.007 0.000 1.298 135 D CA 0.214 54.214 54.000 0.000 0.000 0.756 135 D CB 0.362 41.163 40.800 0.002 0.000 1.216 135 D HN 0.278 nan 8.370 nan 0.000 0.496 136 I N 2.495 123.067 120.570 0.004 0.000 2.466 136 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 136 I C -2.394 173.744 176.117 0.035 0.000 1.033 136 I CA -1.863 59.443 61.300 0.011 0.000 1.123 136 I CB 2.416 40.400 38.000 -0.026 0.000 1.237 136 I HN -0.240 nan 8.210 nan 0.000 0.460 137 P HA 0.243 nan 4.420 nan 0.000 0.278 137 P C 0.413 177.753 177.300 0.066 0.000 1.238 137 P CA -0.110 63.031 63.100 0.068 0.000 0.794 137 P CB 1.630 33.371 31.700 0.069 0.000 0.955 138 L N -0.542 120.720 121.223 0.065 0.000 4.001 138 L HA -0.292 4.048 4.340 -0.000 0.000 0.413 138 L C 1.055 177.930 176.870 0.010 0.000 1.185 138 L CA 0.735 55.616 54.840 0.068 0.000 0.963 138 L CB -2.413 39.712 42.059 0.111 0.000 1.976 138 L HN 0.968 nan 8.230 nan 0.000 0.939 142 R N 1.153 121.607 120.500 -0.077 0.000 3.457 142 R HA 0.228 4.567 4.340 -0.000 0.000 0.218 142 R C -0.020 176.244 176.300 -0.060 0.000 1.833 142 R CA 0.572 56.624 56.100 -0.080 0.000 1.554 142 R CB -0.099 30.159 30.300 -0.070 0.000 1.143 142 R HN 0.759 nan 8.270 nan 0.000 0.557 147 F N 2.604 122.608 119.950 0.090 0.000 2.671 147 F HA 0.517 5.044 4.527 -0.000 0.000 0.332 147 F C -0.439 175.429 175.800 0.113 0.000 1.189 147 F CA -0.545 57.513 58.000 0.097 0.000 0.988 147 F CB 1.189 40.254 39.000 0.108 0.000 1.258 147 F HN -0.006 nan 8.300 nan 0.000 0.471 148 R N 6.911 127.344 120.500 -0.111 0.000 2.782 148 R HA 0.341 4.681 4.340 -0.000 0.000 0.293 148 R C -0.992 175.199 176.300 -0.183 0.000 1.333 148 R CA -0.298 55.735 56.100 -0.111 0.000 1.479 148 R CB 0.305 30.520 30.300 -0.142 0.000 1.306 148 R HN 0.365 nan 8.270 nan 0.000 0.654 149 I N 0.362 120.839 120.570 -0.154 0.000 2.566 149 I HA 0.381 4.551 4.170 -0.000 0.000 0.303 149 I C 0.743 176.857 176.117 -0.005 0.000 0.983 149 I CA -0.563 60.666 61.300 -0.117 0.000 1.235 149 I CB 1.686 39.619 38.000 -0.112 0.000 1.386 149 I HN 0.063 nan 8.210 nan 0.000 0.494 150 S N 3.996 119.680 115.700 -0.027 0.000 2.541 150 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 150 S C -1.177 173.408 174.600 -0.026 0.000 1.112 150 S CA -0.372 57.814 58.200 -0.022 0.000 0.925 150 S CB 1.441 64.616 63.200 -0.043 0.000 1.067 150 S HN 0.319 nan 8.310 nan 0.000 0.479 151 V N 2.519 122.421 119.914 -0.019 0.000 2.971 151 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 151 V C 0.194 176.267 176.094 -0.035 0.000 1.130 151 V CA -0.687 61.594 62.300 -0.031 0.000 0.964 151 V CB 1.678 33.495 31.823 -0.010 0.000 1.029 151 V HN 1.142 nan 8.190 nan 0.000 0.427 152 A N 1.631 124.423 122.820 -0.047 0.000 2.256 152 A HA 1.056 5.376 4.320 -0.000 0.000 0.318 152 A C 0.489 178.066 177.584 -0.013 0.000 1.103 152 A CA 0.176 52.186 52.037 -0.044 0.000 0.860 152 A CB 1.294 20.253 19.000 -0.068 0.000 1.182 152 A HN 2.393 nan 8.150 nan 0.000 0.501 153 G N -1.997 106.797 108.800 -0.011 0.000 2.316 153 G HA2 0.509 4.469 3.960 -0.000 0.000 0.349 153 G HA3 0.509 4.469 3.960 -0.000 0.000 0.349 153 G C 0.190 175.088 174.900 -0.003 0.000 1.274 153 G CA 0.321 45.428 45.100 0.012 0.000 1.018 153 G HN 1.913 nan 8.290 nan 0.000 0.486 154 A N -1.519 121.307 122.820 0.010 0.000 2.066 154 A HA 0.602 4.922 4.320 -0.000 0.000 0.198 154 A C 1.160 178.745 177.584 0.003 0.000 1.405 154 A CA 1.451 53.490 52.037 0.003 0.000 0.973 154 A CB -0.014 18.989 19.000 0.005 0.000 1.026 154 A HN 0.727 nan 8.150 nan 0.000 0.474 155 Q N 0.467 120.271 119.800 0.006 0.000 2.544 155 Q HA 0.429 4.769 4.340 -0.000 0.000 0.194 155 Q C -0.267 175.711 176.000 -0.036 0.000 1.104 155 Q CA 0.126 55.919 55.803 -0.017 0.000 1.131 155 Q CB 0.166 28.895 28.738 -0.015 0.000 1.210 155 Q HN 0.348 nan 8.270 nan 0.000 0.639 156 E N 1.023 121.172 120.200 -0.085 0.000 2.130 156 E HA 0.231 4.581 4.350 -0.000 0.000 0.284 156 E C -1.051 175.487 176.600 -0.103 0.000 1.018 156 E CA -0.357 55.974 56.400 -0.115 0.000 0.817 156 E CB 0.302 29.842 29.700 -0.267 0.000 1.078 156 E HN 0.412 nan 8.360 nan 0.000 0.396 157 K N 2.059 122.433 120.400 -0.042 0.000 2.466 157 K HA 0.694 5.014 4.320 -0.000 0.000 0.277 157 K C -1.387 175.223 176.600 0.018 0.000 1.039 157 K CA -0.686 55.590 56.287 -0.019 0.000 0.904 157 K CB 1.682 34.181 32.500 -0.002 0.000 1.506 157 K HN 0.396 nan 8.250 nan 0.000 0.441 158 T N -0.885 113.691 114.554 0.036 0.000 3.486 158 T HA 0.546 4.896 4.350 -0.000 0.000 0.375 158 T C -1.768 172.995 174.700 0.105 0.000 1.459 158 T CA -0.182 61.967 62.100 0.082 0.000 1.151 158 T CB 0.845 69.752 68.868 0.064 0.000 1.336 158 T HN 0.884 nan 8.240 nan 0.000 0.477 159 A N 4.542 127.449 122.820 0.145 0.000 2.293 159 A HA 0.947 5.267 4.320 -0.000 0.000 0.302 159 A C -0.682 177.036 177.584 0.223 0.000 1.119 159 A CA -0.552 51.571 52.037 0.144 0.000 0.823 159 A CB 0.560 19.606 19.000 0.076 0.000 1.097 159 A HN 0.873 nan 8.150 nan 0.000 0.491 160 L N 0.526 121.899 121.223 0.250 0.000 2.403 160 L HA 0.537 4.877 4.340 -0.000 0.000 0.253 160 L C -0.839 176.187 176.870 0.259 0.000 1.045 160 L CA -0.991 54.028 54.840 0.299 0.000 0.845 160 L CB 1.762 44.054 42.059 0.387 0.000 1.447 160 L HN 0.696 nan 8.230 nan 0.000 0.411 161 L N 1.178 122.509 121.223 0.180 0.000 2.416 161 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 161 L C -0.467 176.359 176.870 -0.073 0.000 1.093 161 L CA 0.018 54.878 54.840 0.033 0.000 0.801 161 L CB 1.313 43.340 42.059 -0.054 0.000 1.191 161 L HN 0.628 nan 8.230 nan 0.000 0.459 162 R N 3.820 124.189 120.500 -0.218 0.000 2.810 162 R HA 0.469 4.809 4.340 -0.000 0.000 0.280 162 R C -2.006 174.087 176.300 -0.344 0.000 1.517 162 R CA -0.416 55.399 56.100 -0.475 0.000 1.063 162 R CB 0.415 30.172 30.300 -0.904 0.000 1.275 162 R HN 0.565 nan 8.270 nan 0.000 0.464 163 I N 4.564 124.896 120.570 -0.397 0.000 2.330 163 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 163 I C 1.353 177.338 176.117 -0.220 0.000 1.001 163 I CA 0.260 61.367 61.300 -0.323 0.000 1.193 163 I CB 0.411 38.073 38.000 -0.564 0.000 1.345 163 I HN 0.934 nan 8.210 nan 0.000 0.461 164 G N 7.412 116.120 108.800 -0.154 0.000 2.602 164 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.310 164 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.310 164 G C 0.437 175.246 174.900 -0.151 0.000 1.183 164 G CA 0.158 45.191 45.100 -0.112 0.000 0.979 164 G HN 0.558 nan 8.290 nan 0.000 0.545 165 N N 2.754 121.382 118.700 -0.121 0.000 2.660 165 N HA 0.408 5.148 4.740 -0.000 0.000 0.316 165 N C -1.215 174.218 175.510 -0.128 0.000 1.774 165 N CA 0.008 52.981 53.050 -0.129 0.000 0.946 165 N CB 0.675 39.131 38.487 -0.051 0.000 1.322 165 N HN 0.489 nan 8.380 nan 0.000 0.492 166 D N -0.573 119.692 120.400 -0.225 0.000 2.947 166 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 166 D C -0.792 175.348 176.300 -0.267 0.000 1.230 166 D CA -0.351 53.567 54.000 -0.137 0.000 0.871 166 D CB 1.523 42.317 40.800 -0.011 0.000 1.671 166 D HN 0.067 nan 8.370 nan 0.000 0.507 167 W N 2.475 123.762 121.300 -0.023 0.000 2.226 167 W HA 0.302 4.962 4.660 -0.000 0.000 0.379 167 W C 0.012 176.546 176.519 0.024 0.000 0.923 167 W CA -0.607 56.719 57.345 -0.031 0.000 1.524 167 W CB 0.356 29.800 29.460 -0.027 0.000 1.552 167 W HN 0.165 nan 8.180 nan 0.000 0.337 168 C N 4.265 123.654 119.300 0.148 0.000 2.435 168 C HA 0.338 4.798 4.460 -0.000 0.000 0.375 168 C C 0.912 176.054 174.990 0.254 0.000 1.281 168 C CA -1.199 57.942 59.018 0.205 0.000 1.963 168 C CB -0.211 27.628 27.740 0.164 0.000 2.490 168 C HN 0.326 nan 8.230 nan 0.000 0.557 169 I N 6.244 126.996 120.570 0.302 0.000 2.587 169 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 169 I C -1.427 174.876 176.117 0.310 0.000 1.134 169 I CA -2.118 59.401 61.300 0.365 0.000 1.410 169 I CB 0.264 38.494 38.000 0.382 0.000 1.392 169 I HN 0.465 nan 8.210 nan 0.000 0.545 170 P HA 0.025 nan 4.420 nan 0.000 0.265 170 P C -0.644 176.676 177.300 0.034 0.000 1.193 170 P CA -0.110 63.035 63.100 0.075 0.000 0.765 170 P CB 0.731 32.369 31.700 -0.103 0.000 0.823 171 K N 2.349 122.808 120.400 0.098 0.000 2.345 171 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 171 K C 0.851 177.459 176.600 0.013 0.000 0.934 171 K CA -0.102 56.217 56.287 0.054 0.000 0.801 171 K CB 1.811 34.362 32.500 0.085 0.000 1.137 171 K HN 0.884 nan 8.250 nan 0.000 0.424 172 G N 1.979 110.751 108.800 -0.048 0.000 2.562 172 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.250 172 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.250 172 G C 0.616 175.458 174.900 -0.097 0.000 1.269 172 G CA -0.030 45.030 45.100 -0.067 0.000 0.919 172 G HN 0.715 nan 8.290 nan 0.000 0.574 173 I N -0.954 119.586 120.570 -0.050 0.000 3.686 173 I HA 0.291 4.461 4.170 -0.000 0.000 0.308 173 I C 0.864 176.959 176.117 -0.036 0.000 1.254 173 I CA 0.511 61.776 61.300 -0.058 0.000 1.175 173 I CB -0.959 37.019 38.000 -0.037 0.000 1.009 173 I HN 0.281 nan 8.210 nan 0.000 0.459 174 T N 4.702 119.250 114.554 -0.010 0.000 2.867 174 T HA 0.178 4.528 4.350 -0.000 0.000 0.297 174 T C -2.218 172.464 174.700 -0.031 0.000 0.989 174 T CA -0.378 61.739 62.100 0.029 0.000 1.159 174 T CB 0.278 69.218 68.868 0.120 0.000 0.928 174 T HN 0.215 nan 8.240 nan 0.000 0.538 175 P HA 0.224 nan 4.420 nan 0.000 0.275 175 P C 0.211 177.448 177.300 -0.104 0.000 1.227 175 P CA -0.540 62.501 63.100 -0.098 0.000 0.781 175 P CB 0.372 31.994 31.700 -0.131 0.000 0.906 176 T N -1.406 113.093 114.554 -0.091 0.000 2.788 176 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 176 T C 1.086 175.740 174.700 -0.078 0.000 1.007 176 T CA 0.042 62.117 62.100 -0.042 0.000 1.005 176 T CB 0.120 68.990 68.868 0.003 0.000 1.012 176 T HN 0.530 nan 8.240 nan 0.000 0.530 177 T N -3.529 111.031 114.554 0.010 0.000 2.958 177 T HA 0.242 4.592 4.350 -0.000 0.000 0.256 177 T C -0.136 174.492 174.700 -0.121 0.000 0.983 177 T CA -0.136 61.923 62.100 -0.069 0.000 0.924 177 T CB -0.166 68.690 68.868 -0.019 0.000 1.136 177 T HN 0.711 nan 8.240 nan 0.000 0.506 178 H N -0.014 119.078 119.070 0.036 0.000 2.679 178 H HA 0.565 5.121 4.556 -0.000 0.000 0.360 178 H C -0.967 174.415 175.328 0.090 0.000 1.105 178 H CA -1.041 55.073 56.048 0.109 0.000 1.196 178 H CB 1.462 31.420 29.762 0.326 0.000 1.636 178 H HN 0.141 nan 8.280 nan 0.000 0.531 179 I N 4.151 124.793 120.570 0.121 0.000 2.281 179 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 179 I C -0.334 175.839 176.117 0.093 0.000 1.085 179 I CA -0.414 60.926 61.300 0.066 0.000 1.257 179 I CB -0.077 37.909 38.000 -0.023 0.000 1.430 179 I HN 0.379 nan 8.210 nan 0.000 0.489 180 I N 7.695 128.314 120.570 0.082 0.000 2.441 180 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 180 I C 0.422 176.537 176.117 -0.003 0.000 1.049 180 I CA 0.262 61.570 61.300 0.014 0.000 1.381 180 I CB 0.369 38.329 38.000 -0.067 0.000 1.409 180 I HN 0.380 nan 8.210 nan 0.000 0.523 181 K N 5.902 126.293 120.400 -0.015 0.000 2.259 181 K HA 0.684 5.004 4.320 -0.000 0.000 0.249 181 K C -1.303 175.252 176.600 -0.075 0.000 0.942 181 K CA -0.856 55.412 56.287 -0.031 0.000 0.816 181 K CB 1.857 34.360 32.500 0.005 0.000 1.155 181 K HN 0.240 nan 8.250 nan 0.000 0.428 182 L N 1.841 122.980 121.223 -0.140 0.000 2.303 182 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 182 L C -2.366 174.364 176.870 -0.233 0.000 1.011 182 L CA -2.942 51.763 54.840 -0.225 0.000 0.818 182 L CB 0.288 42.073 42.059 -0.456 0.000 1.326 182 L HN 0.398 nan 8.230 nan 0.000 0.435 183 P HA 0.083 nan 4.420 nan 0.000 0.261 183 P C 0.535 177.728 177.300 -0.179 0.000 1.203 183 P CA -0.166 62.848 63.100 -0.144 0.000 0.767 183 P CB 0.113 31.762 31.700 -0.084 0.000 0.785 197 S N 1.855 117.543 115.700 -0.020 0.000 2.400 197 S HA 0.025 4.495 4.470 -0.000 0.000 0.170 197 S C 0.452 175.029 174.600 -0.039 0.000 0.917 197 S CA 0.170 58.353 58.200 -0.029 0.000 1.028 197 S CB -0.008 63.172 63.200 -0.033 0.000 0.810 197 S HN 0.701 nan 8.310 nan 0.000 0.504 198 Q N 2.880 122.648 119.800 -0.053 0.000 2.800 198 Q HA 0.248 4.588 4.340 -0.000 0.000 0.261 198 Q C 1.093 177.070 176.000 -0.039 0.000 1.093 198 Q CA 0.089 55.848 55.803 -0.072 0.000 0.943 198 Q CB -1.012 27.645 28.738 -0.135 0.000 1.591 198 Q HN 0.538 nan 8.270 nan 0.000 0.429 199 S N -1.746 113.942 115.700 -0.020 0.000 2.419 199 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 199 S C 1.686 176.311 174.600 0.041 0.000 1.019 199 S CA 1.049 59.256 58.200 0.011 0.000 0.982 199 S CB -0.462 62.734 63.200 -0.006 0.000 0.789 199 S HN 0.375 nan 8.310 nan 0.000 0.490 200 V N 2.804 122.729 119.914 0.018 0.000 2.343 200 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 200 V C 2.500 178.673 176.094 0.130 0.000 1.051 200 V CA 2.122 64.452 62.300 0.050 0.000 1.036 200 V CB -0.752 31.070 31.823 -0.003 0.000 0.654 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 D N -0.102 120.344 120.400 0.077 0.000 2.103 201 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 201 D C 2.100 178.631 176.300 0.384 0.000 0.978 201 D CA 1.079 55.187 54.000 0.179 0.000 0.829 201 D CB -0.357 40.271 40.800 -0.287 0.000 0.981 201 D HN 0.365 nan 8.370 nan 0.000 0.464 202 N N 1.676 120.503 118.700 0.212 0.000 2.132 202 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 202 N C 1.620 177.294 175.510 0.273 0.000 1.015 202 N CA 1.245 54.423 53.050 0.213 0.000 0.864 202 N CB 0.025 38.572 38.487 0.100 0.000 1.006 202 N HN 0.346 nan 8.380 nan 0.000 0.430 203 E N -0.980 119.368 120.200 0.247 0.000 2.033 203 E HA -0.195 4.155 4.350 -0.000 0.000 0.189 203 E C 1.941 178.708 176.600 0.279 0.000 0.979 203 E CA 0.483 57.022 56.400 0.231 0.000 0.802 203 E CB -0.399 29.412 29.700 0.185 0.000 0.763 203 E HN 0.423 nan 8.360 nan 0.000 0.449 204 Y N 0.136 120.577 120.300 0.234 0.000 2.283 204 Y HA -0.339 4.211 4.550 -0.000 0.000 0.285 204 Y C 1.886 177.917 175.900 0.219 0.000 1.176 204 Y CA 2.229 60.468 58.100 0.231 0.000 1.229 204 Y CB -0.347 38.281 38.460 0.281 0.000 0.975 204 Y HN 0.285 nan 8.280 nan 0.000 0.537 205 Y N -1.014 119.398 120.300 0.187 0.000 2.177 205 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 205 Y C 2.579 178.474 175.900 -0.008 0.000 1.117 205 Y CA 1.566 59.669 58.100 0.004 0.000 1.114 205 Y CB -1.039 37.472 38.460 0.086 0.000 1.017 205 Y HN 0.116 nan 8.280 nan 0.000 0.505 206 C N 0.942 120.440 119.300 0.331 0.000 2.403 206 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 206 C C 2.762 177.812 174.990 0.101 0.000 1.248 206 C CA 1.476 60.627 59.018 0.221 0.000 1.762 206 C CB -1.531 26.341 27.740 0.222 0.000 2.014 206 C HN 0.637 nan 8.230 nan 0.000 0.486 207 L N -0.410 120.837 121.223 0.040 0.000 2.109 207 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 207 L C 2.504 179.309 176.870 -0.108 0.000 1.086 207 L CA 1.104 55.947 54.840 0.005 0.000 0.760 207 L CB -0.471 41.597 42.059 0.014 0.000 0.910 207 L HN 0.382 nan 8.230 nan 0.000 0.437 208 L N -0.765 120.300 121.223 -0.263 0.000 1.976 208 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 208 L C 2.566 179.294 176.870 -0.238 0.000 1.071 208 L CA 1.030 55.690 54.840 -0.299 0.000 0.746 208 L CB -0.536 41.260 42.059 -0.438 0.000 0.890 208 L HN 0.227 nan 8.230 nan 0.000 0.432 209 L N 0.278 121.308 121.223 -0.323 0.000 2.043 209 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 209 L C 2.589 179.413 176.870 -0.076 0.000 1.075 209 L CA 2.126 56.838 54.840 -0.212 0.000 0.752 209 L CB -0.711 41.202 42.059 -0.243 0.000 0.891 209 L HN 0.200 nan 8.230 nan 0.000 0.432 210 A N -0.511 122.273 122.820 -0.059 0.000 1.883 210 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 210 A C 2.456 179.938 177.584 -0.170 0.000 1.186 210 A CA 2.168 54.048 52.037 -0.260 0.000 0.624 210 A CB -0.722 18.202 19.000 -0.128 0.000 0.822 210 A HN 0.568 nan 8.150 nan 0.000 0.444 211 K N -0.495 119.853 120.400 -0.087 0.000 1.978 211 K HA -0.256 4.064 4.320 -0.000 0.000 0.214 211 K C 1.946 178.513 176.600 -0.054 0.000 1.049 211 K CA 1.940 58.196 56.287 -0.052 0.000 0.939 211 K CB -0.284 32.189 32.500 -0.044 0.000 0.721 211 K HN 0.302 nan 8.250 nan 0.000 0.441 212 E N 0.534 120.696 120.200 -0.063 0.000 2.352 212 E HA -0.171 4.179 4.350 -0.000 0.000 0.203 212 E C 1.229 177.818 176.600 -0.018 0.000 1.024 212 E CA 1.139 57.514 56.400 -0.043 0.000 0.842 212 E CB -0.071 29.595 29.700 -0.058 0.000 0.753 212 E HN 0.421 nan 8.360 nan 0.000 0.508 213 L N -1.731 119.477 121.223 -0.025 0.000 2.728 213 L HA 0.324 4.664 4.340 -0.000 0.000 0.238 213 L C 1.007 177.861 176.870 -0.027 0.000 1.143 213 L CA 0.097 54.945 54.840 0.013 0.000 0.937 213 L CB 0.470 42.581 42.059 0.086 0.000 1.225 213 L HN 0.209 nan 8.230 nan 0.000 0.507 214 G N 1.249 110.031 108.800 -0.030 0.000 2.291 214 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.271 214 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.271 214 G C -0.354 174.546 174.900 0.000 0.000 1.099 214 G CA -0.159 44.932 45.100 -0.015 0.000 0.919 214 G HN 0.199 nan 8.290 nan 0.000 0.496 215 L N -0.561 120.657 121.223 -0.008 0.000 2.342 215 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 215 L C 0.707 177.632 176.870 0.092 0.000 1.008 215 L CA -0.926 53.949 54.840 0.058 0.000 0.818 215 L CB 1.869 43.901 42.059 -0.045 0.000 1.296 215 L HN 0.257 nan 8.230 nan 0.000 0.427 216 N N 1.904 120.696 118.700 0.152 0.000 2.448 216 N HA 0.353 5.093 4.740 -0.000 0.000 0.250 216 N C -1.173 174.378 175.510 0.069 0.000 1.136 216 N CA -0.332 52.745 53.050 0.046 0.000 0.953 216 N CB 0.591 39.027 38.487 -0.086 0.000 1.251 216 N HN 0.363 nan 8.380 nan 0.000 0.502 217 V N 1.799 121.765 119.914 0.087 0.000 2.925 217 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 217 V C -2.554 173.625 176.094 0.141 0.000 1.104 217 V CA -1.995 60.389 62.300 0.140 0.000 0.954 217 V CB 1.843 33.757 31.823 0.151 0.000 1.022 217 V HN 0.367 nan 8.190 nan 0.000 0.427 218 P HA 0.308 nan 4.420 nan 0.000 0.274 218 P C -0.731 176.651 177.300 0.137 0.000 1.231 218 P CA -0.005 63.216 63.100 0.202 0.000 0.790 218 P CB 0.720 32.591 31.700 0.284 0.000 0.951 219 D N 0.344 120.810 120.400 0.110 0.000 2.378 219 D HA 0.340 4.980 4.640 -0.000 0.000 0.238 219 D C 0.054 176.434 176.300 0.134 0.000 1.180 219 D CA 0.644 54.702 54.000 0.097 0.000 0.895 219 D CB 0.403 41.263 40.800 0.101 0.000 1.192 219 D HN 0.475 nan 8.370 nan 0.000 0.438 220 A N 1.096 124.006 122.820 0.150 0.000 2.437 220 A HA 0.483 4.803 4.320 -0.000 0.000 0.293 220 A C -0.804 177.016 177.584 0.393 0.000 1.038 220 A CA -0.845 51.337 52.037 0.242 0.000 0.708 220 A CB 1.260 20.386 19.000 0.210 0.000 1.251 220 A HN 0.531 nan 8.150 nan 0.000 0.409 221 E N 2.523 122.959 120.200 0.393 0.000 2.238 221 E HA 0.727 5.077 4.350 -0.000 0.000 0.267 221 E C -1.261 175.486 176.600 0.245 0.000 0.887 221 E CA -0.768 55.857 56.400 0.376 0.000 0.769 221 E CB 2.028 31.918 29.700 0.317 0.000 1.187 221 E HN 0.493 nan 8.360 nan 0.000 0.416 222 I N 3.726 124.342 120.570 0.077 0.000 2.321 222 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 222 I C 0.237 176.333 176.117 -0.035 0.000 0.998 222 I CA -1.009 60.278 61.300 -0.021 0.000 1.227 222 I CB 0.854 38.756 38.000 -0.163 0.000 1.368 222 I HN 0.526 nan 8.210 nan 0.000 0.466 223 I N 3.751 124.273 120.570 -0.079 0.000 2.488 223 I HA 0.497 4.667 4.170 -0.000 0.000 0.299 223 I C -0.518 175.535 176.117 -0.108 0.000 0.984 223 I CA -0.714 60.518 61.300 -0.112 0.000 1.250 223 I CB 1.098 38.909 38.000 -0.316 0.000 1.389 223 I HN 0.455 nan 8.210 nan 0.000 0.488 224 K N 4.409 124.765 120.400 -0.073 0.000 2.244 224 K HA 0.725 5.045 4.320 -0.000 0.000 0.260 224 K C -0.877 175.689 176.600 -0.056 0.000 0.951 224 K CA -0.868 55.383 56.287 -0.059 0.000 0.826 224 K CB 2.217 34.694 32.500 -0.037 0.000 1.108 224 K HN 0.856 nan 8.250 nan 0.000 0.433 225 A N 2.760 125.547 122.820 -0.054 0.000 2.943 225 A HA 0.547 4.867 4.320 -0.000 0.000 0.327 225 A C 0.552 178.117 177.584 -0.032 0.000 1.141 225 A CA 0.002 52.012 52.037 -0.045 0.000 0.773 225 A CB 0.157 19.120 19.000 -0.061 0.000 1.143 225 A HN 0.907 nan 8.150 nan 0.000 0.463 226 G N 3.049 111.834 108.800 -0.024 0.000 2.685 226 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.329 226 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.329 226 G C 0.720 175.607 174.900 -0.022 0.000 1.271 226 G CA 1.152 46.240 45.100 -0.021 0.000 1.003 226 G HN 1.866 nan 8.290 nan 0.000 0.549 227 N N 0.198 118.886 118.700 -0.021 0.000 2.586 227 N HA 0.334 5.074 4.740 -0.000 0.000 0.206 227 N C 0.021 175.526 175.510 -0.009 0.000 1.377 227 N CA 0.915 53.955 53.050 -0.018 0.000 0.871 227 N CB 0.708 39.183 38.487 -0.020 0.000 1.107 227 N HN 1.048 nan 8.380 nan 0.000 0.462 228 V N -0.810 119.098 119.914 -0.010 0.000 2.969 228 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 228 V C -1.560 174.523 176.094 -0.017 0.000 1.192 228 V CA -1.034 61.271 62.300 0.008 0.000 0.962 228 V CB 2.213 34.059 31.823 0.037 0.000 1.045 228 V HN 0.255 nan 8.190 nan 0.000 0.428 229 R N 3.371 123.859 120.500 -0.021 0.000 2.494 229 R HA 0.875 5.215 4.340 -0.000 0.000 0.305 229 R C -0.842 175.426 176.300 -0.054 0.000 0.959 229 R CA -0.078 55.992 56.100 -0.050 0.000 0.864 229 R CB 1.950 32.214 30.300 -0.061 0.000 1.159 229 R HN 0.972 nan 8.270 nan 0.000 0.446 230 A N 3.737 126.510 122.820 -0.079 0.000 2.374 230 A HA 0.421 4.741 4.320 -0.000 0.000 0.305 230 A C -1.573 175.960 177.584 -0.085 0.000 1.053 230 A CA -0.689 51.293 52.037 -0.091 0.000 0.726 230 A CB 1.386 20.311 19.000 -0.125 0.000 1.229 230 A HN 0.563 nan 8.150 nan 0.000 0.431 231 L N 2.424 123.626 121.223 -0.035 0.000 2.331 231 L HA 0.676 5.016 4.340 -0.000 0.000 0.278 231 L C 0.318 177.207 176.870 0.031 0.000 1.106 231 L CA 0.130 54.990 54.840 0.032 0.000 0.824 231 L CB 1.037 43.150 42.059 0.090 0.000 1.142 231 L HN 0.869 nan 8.230 nan 0.000 0.443 232 A N 5.996 128.870 122.820 0.091 0.000 2.328 232 A HA 0.656 4.976 4.320 -0.000 0.000 0.318 232 A C -0.852 176.928 177.584 0.327 0.000 1.347 232 A CA -0.563 51.578 52.037 0.174 0.000 0.842 232 A CB 0.479 19.563 19.000 0.142 0.000 1.148 232 A HN 0.510 nan 8.150 nan 0.000 0.499 233 V N 2.109 122.180 119.914 0.261 0.000 2.567 233 V HA 0.270 4.390 4.120 -0.000 0.000 0.289 233 V C 0.603 176.766 176.094 0.116 0.000 1.049 233 V CA -0.587 61.834 62.300 0.202 0.000 0.969 233 V CB 1.553 33.453 31.823 0.128 0.000 0.995 233 V HN 0.940 nan 8.190 nan 0.000 0.471 234 E N 3.356 123.558 120.200 0.004 0.000 2.331 234 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 234 E C -0.394 176.063 176.600 -0.238 0.000 1.036 234 E CA -0.646 55.581 56.400 -0.288 0.000 0.864 234 E CB 0.698 30.305 29.700 -0.155 0.000 1.035 234 E HN 0.508 nan 8.360 nan 0.000 0.408 235 R N 4.175 124.469 120.500 -0.343 0.000 2.234 235 R HA 0.143 4.483 4.340 -0.000 0.000 0.324 235 R C 0.181 176.307 176.300 -0.290 0.000 1.054 235 R CA -0.229 55.638 56.100 -0.389 0.000 0.912 235 R CB 0.242 30.328 30.300 -0.356 0.000 1.030 235 R HN 0.548 nan 8.270 nan 0.000 0.455 236 F N 0.482 120.398 119.950 -0.057 0.000 2.676 236 F HA 0.185 4.712 4.527 -0.000 0.000 0.300 236 F C 0.157 176.027 175.800 0.118 0.000 1.160 236 F CA -0.690 57.329 58.000 0.032 0.000 1.401 236 F CB 0.142 39.190 39.000 0.080 0.000 1.037 236 F HN 0.349 nan 8.300 nan 0.000 0.522 237 D N -0.229 120.167 120.400 -0.006 0.000 2.819 237 D HA 0.219 4.859 4.640 -0.000 0.000 0.326 237 D C 0.065 176.341 176.300 -0.039 0.000 1.408 237 D CA -0.190 53.873 54.000 0.104 0.000 0.811 237 D CB 0.201 40.990 40.800 -0.018 0.000 1.148 237 D HN 0.173 nan 8.370 nan 0.000 0.457 238 R N 0.425 120.876 120.500 -0.082 0.000 2.707 238 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 238 R C -1.062 175.128 176.300 -0.184 0.000 1.011 238 R CA -0.647 55.347 56.100 -0.177 0.000 0.893 238 R CB 2.717 32.857 30.300 -0.267 0.000 1.233 238 R HN 0.183 nan 8.270 nan 0.000 0.464 239 R N 1.043 121.395 120.500 -0.246 0.000 2.808 239 R HA 0.160 4.500 4.340 -0.000 0.000 0.254 239 R C -1.426 174.780 176.300 -0.156 0.000 1.145 239 R CA -0.516 55.478 56.100 -0.176 0.000 1.066 239 R CB 1.011 31.269 30.300 -0.070 0.000 1.268 239 R HN 0.612 nan 8.270 nan 0.000 0.447 240 W N 4.120 125.412 121.300 -0.014 0.000 2.123 240 W HA 0.038 4.698 4.660 -0.000 0.000 0.351 240 W C 1.295 177.815 176.519 0.001 0.000 1.292 240 W CA -0.081 57.259 57.345 -0.008 0.000 1.263 240 W CB 0.393 29.846 29.460 -0.011 0.000 1.165 240 W HN 0.594 nan 8.180 nan 0.000 0.590 241 N N 0.996 119.913 118.700 0.362 0.000 2.514 241 N HA 0.304 5.044 4.740 -0.000 0.000 0.299 241 N C 0.939 176.538 175.510 0.147 0.000 1.292 241 N CA 0.269 53.437 53.050 0.196 0.000 0.963 241 N CB -0.373 38.215 38.487 0.168 0.000 1.124 241 N HN 0.471 nan 8.380 nan 0.000 0.580 242 A N 0.672 123.552 122.820 0.100 0.000 1.859 242 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 242 A C 1.682 179.293 177.584 0.045 0.000 1.242 242 A CA 1.932 54.009 52.037 0.066 0.000 0.661 242 A CB -0.750 18.284 19.000 0.056 0.000 0.842 242 A HN 0.711 nan 8.150 nan 0.000 0.455 243 R N -1.094 119.427 120.500 0.036 0.000 2.404 243 R HA 0.158 4.498 4.340 -0.000 0.000 0.236 243 R C 0.269 176.539 176.300 -0.050 0.000 1.044 243 R CA 0.222 56.321 56.100 -0.001 0.000 1.133 243 R CB -0.752 29.550 30.300 0.003 0.000 1.142 243 R HN 0.535 nan 8.270 nan 0.000 0.512 244 R N 0.682 121.146 120.500 -0.061 0.000 3.863 244 R HA -0.185 4.155 4.340 -0.000 0.000 0.313 244 R C 0.675 176.790 176.300 -0.310 0.000 1.202 244 R CA 1.450 57.388 56.100 -0.271 0.000 0.852 244 R CB -2.067 28.032 30.300 -0.335 0.000 1.292 244 R HN 0.594 nan 8.270 nan 0.000 0.519 245 T N -4.640 109.878 114.554 -0.060 0.000 2.904 245 T HA 0.210 4.560 4.350 -0.000 0.000 0.243 245 T C 1.080 175.886 174.700 0.176 0.000 1.024 245 T CA 0.630 62.737 62.100 0.012 0.000 1.158 245 T CB 0.185 69.079 68.868 0.043 0.000 0.867 245 T HN -0.039 nan 8.240 nan 0.000 0.429 246 V N 2.449 122.522 119.914 0.264 0.000 2.532 246 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 246 V C -0.536 175.846 176.094 0.480 0.000 1.041 246 V CA -1.094 61.400 62.300 0.323 0.000 0.926 246 V CB 1.547 33.477 31.823 0.179 0.000 0.992 246 V HN 0.440 nan 8.190 nan 0.000 0.457 247 L N 5.816 127.207 121.223 0.280 0.000 2.264 247 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 247 L C -0.420 176.379 176.870 -0.118 0.000 1.039 247 L CA 0.324 55.040 54.840 -0.207 0.000 0.829 247 L CB 0.465 42.167 42.059 -0.594 0.000 1.211 247 L HN 0.504 nan 8.230 nan 0.000 0.427 248 L N 4.840 126.007 121.223 -0.094 0.000 2.399 248 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 248 L C 0.247 177.062 176.870 -0.092 0.000 1.114 248 L CA -0.629 54.179 54.840 -0.054 0.000 0.804 248 L CB 0.818 42.872 42.059 -0.007 0.000 1.146 248 L HN 0.512 nan 8.230 nan 0.000 0.451 249 R N 2.247 122.716 120.500 -0.051 0.000 2.343 249 R HA 0.537 4.877 4.340 -0.000 0.000 0.320 249 R C -1.196 175.105 176.300 0.002 0.000 0.956 249 R CA -0.600 55.475 56.100 -0.041 0.000 0.836 249 R CB 1.324 31.606 30.300 -0.031 0.000 1.151 249 R HN 0.460 nan 8.270 nan 0.000 0.450 250 L N 4.864 126.097 121.223 0.016 0.000 2.290 250 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 250 L C -2.093 174.860 176.870 0.140 0.000 1.078 250 L CA -2.239 52.632 54.840 0.052 0.000 0.815 250 L CB 0.706 42.761 42.059 -0.007 0.000 1.162 250 L HN 0.245 nan 8.230 nan 0.000 0.435 251 P HA 0.092 nan 4.420 nan 0.000 0.268 251 P C -1.070 176.391 177.300 0.269 0.000 1.205 251 P CA -0.139 63.072 63.100 0.185 0.000 0.771 251 P CB 0.735 32.550 31.700 0.192 0.000 0.858 252 Q N 0.868 120.787 119.800 0.199 0.000 2.756 252 Q HA 0.602 4.942 4.340 -0.000 0.000 0.295 252 Q C -1.826 174.211 176.000 0.061 0.000 0.903 252 Q CA -0.987 54.912 55.803 0.159 0.000 0.768 252 Q CB 1.988 30.808 28.738 0.137 0.000 1.472 252 Q HN 0.504 nan 8.270 nan 0.000 0.416 253 E N 0.005 120.208 120.200 0.004 0.000 2.407 253 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 253 E C -1.735 174.815 176.600 -0.084 0.000 1.012 253 E CA -0.882 55.479 56.400 -0.065 0.000 0.800 253 E CB 1.525 31.211 29.700 -0.024 0.000 1.276 253 E HN 0.681 nan 8.360 nan 0.000 0.452 254 D N 1.185 121.519 120.400 -0.108 0.000 2.294 254 D HA 0.153 4.793 4.640 -0.000 0.000 0.250 254 D C 1.141 177.363 176.300 -0.130 0.000 1.058 254 D CA -0.786 53.185 54.000 -0.048 0.000 0.950 254 D CB 0.745 41.550 40.800 0.008 0.000 1.158 254 D HN 0.438 nan 8.370 nan 0.000 0.453 255 M N 0.616 120.161 119.600 -0.091 0.000 2.617 255 M HA -0.126 4.354 4.480 -0.000 0.000 0.258 255 M C 1.373 177.557 176.300 -0.194 0.000 1.067 255 M CA 0.521 55.681 55.300 -0.233 0.000 1.057 255 M CB -1.213 31.390 32.600 0.005 0.000 1.397 255 M HN 0.565 nan 8.290 nan 0.000 0.499 256 C N 0.006 119.254 119.300 -0.087 0.000 2.522 256 C HA -0.089 4.371 4.460 -0.000 0.000 0.280 256 C C 2.762 177.692 174.990 -0.100 0.000 1.303 256 C CA 0.426 59.425 59.018 -0.033 0.000 1.709 256 C CB -0.655 27.067 27.740 -0.031 0.000 2.071 256 C HN 0.573 nan 8.230 nan 0.000 0.492 257 Q N 0.253 119.956 119.800 -0.162 0.000 2.030 257 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 257 Q C 2.129 178.025 176.000 -0.174 0.000 0.986 257 Q CA 2.171 57.891 55.803 -0.138 0.000 0.843 257 Q CB -0.584 28.041 28.738 -0.187 0.000 0.904 257 Q HN 0.643 nan 8.270 nan 0.000 0.420 258 T N 1.347 115.680 114.554 -0.368 0.000 2.531 258 T HA -0.229 4.121 4.350 -0.000 0.000 0.261 258 T C 1.355 175.731 174.700 -0.540 0.000 1.141 258 T CA 1.912 63.641 62.100 -0.618 0.000 1.176 258 T CB -0.621 67.499 68.868 -1.246 0.000 0.863 258 T HN 0.283 nan 8.240 nan 0.000 0.424 259 F N 1.345 121.171 119.950 -0.207 0.000 2.802 259 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 259 F C 1.816 177.575 175.800 -0.068 0.000 1.168 259 F CA 0.031 57.949 58.000 -0.137 0.000 1.433 259 F CB -0.654 38.266 39.000 -0.133 0.000 1.115 259 F HN 0.372 nan 8.300 nan 0.000 0.582 260 G N 1.806 110.622 108.800 0.027 0.000 2.314 260 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 260 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 260 G C -0.240 174.702 174.900 0.070 0.000 1.059 260 G CA -0.127 45.000 45.100 0.045 0.000 0.982 260 G HN 0.346 nan 8.290 nan 0.000 0.505 261 L N 0.191 121.455 121.223 0.068 0.000 2.313 261 L HA 0.686 5.026 4.340 -0.000 0.000 0.268 261 L C -1.722 175.166 176.870 0.030 0.000 1.010 261 L CA -2.585 52.294 54.840 0.066 0.000 0.814 261 L CB 2.084 44.196 42.059 0.088 0.000 1.304 261 L HN 0.010 nan 8.230 nan 0.000 0.441 262 P HA 0.071 nan 4.420 nan 0.000 0.286 262 P C 0.283 177.579 177.300 -0.007 0.000 1.261 262 P CA -0.414 62.690 63.100 0.007 0.000 0.821 262 P CB 1.782 33.505 31.700 0.039 0.000 1.013 263 S N 2.270 117.946 115.700 -0.039 0.000 2.423 263 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 263 S C 1.772 176.360 174.600 -0.021 0.000 1.028 263 S CA 2.105 60.276 58.200 -0.048 0.000 1.000 263 S CB -0.871 62.287 63.200 -0.070 0.000 0.797 263 S HN 0.526 nan 8.310 nan 0.000 0.487 264 S N 0.813 116.515 115.700 0.003 0.000 2.380 264 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 264 S C 1.595 176.222 174.600 0.044 0.000 1.043 264 S CA 1.567 59.781 58.200 0.024 0.000 1.038 264 S CB -0.638 62.582 63.200 0.033 0.000 0.872 264 S HN 0.769 nan 8.310 nan 0.000 0.456 265 V N 1.468 121.408 119.914 0.043 0.000 3.415 265 V HA 0.208 4.328 4.120 -0.000 0.000 0.325 265 V C 1.530 177.665 176.094 0.068 0.000 1.313 265 V CA 0.041 62.378 62.300 0.062 0.000 1.228 265 V CB -1.096 30.758 31.823 0.052 0.000 1.131 265 V HN 0.509 nan 8.190 nan 0.000 0.433 266 K N 0.169 120.590 120.400 0.036 0.000 2.059 266 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 266 K C 0.322 176.906 176.600 -0.028 0.000 1.050 266 K CA 1.424 57.691 56.287 -0.034 0.000 0.927 266 K CB -0.752 31.610 32.500 -0.230 0.000 0.714 266 K HN 0.518 nan 8.250 nan 0.000 0.447 267 Y N 1.944 122.287 120.300 0.072 0.000 2.319 267 Y HA 0.050 4.600 4.550 -0.000 0.000 0.328 267 Y C 1.549 177.491 175.900 0.071 0.000 1.133 267 Y CA -0.361 57.797 58.100 0.095 0.000 1.265 267 Y CB 1.230 39.728 38.460 0.064 0.000 1.218 267 Y HN 0.137 nan 8.280 nan 0.000 0.508 268 E N 1.050 121.380 120.200 0.217 0.000 2.267 268 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 268 E C 0.892 177.561 176.600 0.114 0.000 0.998 268 E CA 1.159 57.639 56.400 0.132 0.000 0.830 268 E CB 0.098 29.864 29.700 0.110 0.000 0.751 268 E HN 0.604 nan 8.360 nan 0.000 0.491 269 S N -0.244 115.546 115.700 0.150 0.000 2.699 269 S HA 0.097 4.567 4.470 -0.000 0.000 0.251 269 S C -0.123 174.522 174.600 0.075 0.000 1.179 269 S CA -0.330 57.922 58.200 0.087 0.000 1.200 269 S CB 0.338 63.572 63.200 0.057 0.000 0.848 269 S HN 0.131 nan 8.310 nan 0.000 0.472 270 D N -0.112 120.339 120.400 0.084 0.000 1.927 270 D HA 0.223 4.863 4.640 -0.000 0.000 0.390 270 D C 1.309 177.640 176.300 0.051 0.000 1.045 270 D CA 0.871 54.911 54.000 0.067 0.000 0.947 270 D CB 0.163 41.020 40.800 0.096 0.000 1.818 270 D HN 0.557 nan 8.370 nan 0.000 0.543 271 G N 0.490 109.323 108.800 0.055 0.000 3.658 271 G HA2 0.111 4.071 3.960 -0.000 0.000 0.220 271 G HA3 0.111 4.071 3.960 -0.000 0.000 0.220 271 G C 0.793 175.708 174.900 0.025 0.000 0.917 271 G CA 0.134 45.252 45.100 0.031 0.000 0.865 271 G HN 0.473 nan 8.290 nan 0.000 0.652 272 G N 0.929 109.761 108.800 0.053 0.000 2.732 272 G HA2 0.472 4.432 3.960 -0.000 0.000 0.244 272 G HA3 0.472 4.432 3.960 -0.000 0.000 0.244 272 G C -1.628 173.283 174.900 0.018 0.000 1.226 272 G CA -0.153 44.979 45.100 0.053 0.000 0.860 272 G HN 0.244 nan 8.290 nan 0.000 0.583 273 P HA 0.397 nan 4.420 nan 0.000 0.276 273 P C 0.157 177.485 177.300 0.047 0.000 1.244 273 P CA -0.051 63.011 63.100 -0.064 0.000 0.801 273 P CB 1.809 33.425 31.700 -0.139 0.000 1.006 274 G N 0.432 109.251 108.800 0.032 0.000 3.135 274 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 274 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 274 G C 0.962 175.950 174.900 0.146 0.000 1.302 274 G CA -0.709 44.456 45.100 0.108 0.000 0.880 274 G HN 0.274 nan 8.290 nan 0.000 0.574 275 I N 0.945 121.626 120.570 0.184 0.000 2.093 275 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 275 I C 3.221 179.445 176.117 0.179 0.000 1.026 275 I CA 2.461 63.919 61.300 0.264 0.000 1.295 275 I CB -1.563 36.517 38.000 0.133 0.000 1.007 275 I HN 0.553 nan 8.210 nan 0.000 0.401 276 A N 0.655 123.525 122.820 0.085 0.000 1.849 276 A HA -0.334 3.986 4.320 -0.000 0.000 0.216 276 A C 2.372 179.968 177.584 0.021 0.000 1.225 276 A CA 2.884 54.950 52.037 0.048 0.000 0.653 276 A CB -0.977 18.035 19.000 0.020 0.000 0.844 276 A HN 0.401 nan 8.150 nan 0.000 0.453 277 R N 0.201 120.680 120.500 -0.034 0.000 2.196 277 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 277 R C 1.857 178.158 176.300 0.002 0.000 1.121 277 R CA 2.623 58.662 56.100 -0.102 0.000 0.930 277 R CB -1.298 28.813 30.300 -0.314 0.000 0.890 277 R HN 0.622 nan 8.270 nan 0.000 0.435 278 I N -0.266 120.298 120.570 -0.011 0.000 2.087 278 I HA -0.388 3.782 4.170 -0.000 0.000 0.240 278 I C 2.458 178.535 176.117 -0.066 0.000 1.054 278 I CA 1.923 63.201 61.300 -0.037 0.000 1.311 278 I CB -0.411 37.358 38.000 -0.384 0.000 1.024 278 I HN 0.299 nan 8.210 nan 0.000 0.402 279 M N 0.260 119.803 119.600 -0.095 0.000 2.149 279 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 279 M C 2.549 178.877 176.300 0.047 0.000 1.064 279 M CA 2.029 57.314 55.300 -0.026 0.000 1.102 279 M CB -1.173 31.471 32.600 0.073 0.000 1.369 279 M HN 0.377 nan 8.290 nan 0.000 0.408 280 A N -0.331 122.538 122.820 0.081 0.000 1.877 280 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 280 A C 2.015 179.689 177.584 0.149 0.000 1.186 280 A CA 1.390 53.489 52.037 0.103 0.000 0.620 280 A CB -1.127 17.930 19.000 0.094 0.000 0.822 280 A HN 0.473 nan 8.150 nan 0.000 0.443 281 F N 0.638 120.628 119.950 0.067 0.000 2.202 281 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 281 F C 0.897 176.778 175.800 0.136 0.000 1.082 281 F CA 0.515 58.583 58.000 0.113 0.000 1.313 281 F CB -0.203 38.883 39.000 0.144 0.000 1.024 281 F HN 0.073 nan 8.300 nan 0.000 0.495 285 S N 0.384 115.767 115.700 -0.528 0.000 2.608 285 S HA 0.449 4.919 4.470 -0.000 0.000 0.261 285 S C 1.999 176.318 174.600 -0.468 0.000 1.314 285 S CA 0.872 58.636 58.200 -0.726 0.000 0.992 285 S CB 1.158 64.134 63.200 -0.373 0.000 0.935 285 S HN 0.871 nan 8.310 nan 0.000 0.564 286 S N 0.603 116.061 115.700 -0.403 0.000 2.558 286 S HA 0.258 4.728 4.470 -0.000 0.000 0.217 286 S C 0.518 175.026 174.600 -0.154 0.000 0.975 286 S CA 0.028 58.086 58.200 -0.237 0.000 0.912 286 S CB -0.061 63.026 63.200 -0.189 0.000 0.776 286 S HN 0.703 nan 8.310 nan 0.000 0.526 287 E N 0.300 120.412 120.200 -0.147 0.000 3.428 287 E HA 0.473 4.823 4.350 -0.000 0.000 0.191 287 E C 1.156 177.716 176.600 -0.066 0.000 0.980 287 E CA 0.229 56.580 56.400 -0.082 0.000 1.305 287 E CB 0.826 30.493 29.700 -0.055 0.000 1.105 287 E HN 0.415 nan 8.360 nan 0.000 0.455 288 A N 1.306 124.068 122.820 -0.096 0.000 1.859 288 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 288 A C 1.926 179.518 177.584 0.014 0.000 1.242 288 A CA 1.303 53.302 52.037 -0.063 0.000 0.661 288 A CB -0.549 18.404 19.000 -0.077 0.000 0.842 288 A HN 0.316 nan 8.150 nan 0.000 0.455 289 L N -0.012 121.223 121.223 0.020 0.000 2.137 289 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 289 L C 2.436 179.369 176.870 0.104 0.000 1.085 289 L CA 2.520 57.400 54.840 0.067 0.000 0.760 289 L CB -1.095 40.980 42.059 0.026 0.000 0.893 289 L HN 0.668 nan 8.230 nan 0.000 0.434 290 K N -0.634 119.804 120.400 0.063 0.000 2.021 290 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 290 K C 1.658 178.362 176.600 0.173 0.000 1.047 290 K CA 1.123 57.466 56.287 0.093 0.000 0.943 290 K CB 0.043 32.564 32.500 0.035 0.000 0.725 290 K HN 0.258 nan 8.250 nan 0.000 0.439 291 D N 0.810 121.268 120.400 0.098 0.000 2.092 291 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 291 D C 2.053 178.448 176.300 0.158 0.000 0.994 291 D CA 1.115 55.170 54.000 0.091 0.000 0.828 291 D CB -0.190 40.615 40.800 0.008 0.000 0.963 291 D HN 0.241 nan 8.370 nan 0.000 0.450 292 R N -0.306 120.277 120.500 0.138 0.000 2.174 292 R HA -0.251 4.089 4.340 -0.000 0.000 0.253 292 R C 2.324 178.732 176.300 0.181 0.000 1.165 292 R CA 1.412 57.603 56.100 0.152 0.000 0.984 292 R CB -0.354 30.049 30.300 0.173 0.000 0.873 292 R HN 0.285 nan 8.270 nan 0.000 0.456 293 Y N 0.716 121.114 120.300 0.164 0.000 2.243 293 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 293 Y C 1.355 177.335 175.900 0.132 0.000 1.124 293 Y CA 1.793 60.024 58.100 0.217 0.000 1.159 293 Y CB 0.039 38.678 38.460 0.298 0.000 1.008 293 Y HN 0.120 nan 8.280 nan 0.000 0.527 294 D N -0.230 120.339 120.400 0.282 0.000 2.178 294 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 294 D C 1.763 178.251 176.300 0.312 0.000 0.974 294 D CA 1.161 55.303 54.000 0.237 0.000 0.841 294 D CB -0.616 40.366 40.800 0.303 0.000 0.953 294 D HN 0.404 nan 8.370 nan 0.000 0.478 295 F N 0.974 121.008 119.950 0.141 0.000 2.171 295 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 295 F C 1.913 177.713 175.800 -0.000 0.000 1.090 295 F CA 1.105 59.183 58.000 0.131 0.000 1.293 295 F CB -0.085 38.892 39.000 -0.038 0.000 1.013 295 F HN -0.160 nan 8.300 nan 0.000 0.486 296 M N 0.388 119.857 119.600 -0.217 0.000 2.064 296 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 296 M C 2.334 178.476 176.300 -0.264 0.000 1.073 296 M CA 1.675 56.743 55.300 -0.386 0.000 1.124 296 M CB -1.501 30.704 32.600 -0.657 0.000 1.326 296 M HN 0.130 nan 8.290 nan 0.000 0.410 297 K N -0.046 120.199 120.400 -0.259 0.000 2.077 297 K HA -0.260 4.060 4.320 -0.000 0.000 0.213 297 K C 2.014 178.662 176.600 0.079 0.000 1.051 297 K CA 1.991 58.206 56.287 -0.120 0.000 0.929 297 K CB -0.440 31.937 32.500 -0.205 0.000 0.715 297 K HN 0.132 nan 8.250 nan 0.000 0.451 298 F N 1.989 121.833 119.950 -0.177 0.000 2.126 298 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 298 F C 2.421 178.112 175.800 -0.183 0.000 1.096 298 F CA 1.586 59.420 58.000 -0.276 0.000 1.255 298 F CB -0.273 38.217 39.000 -0.849 0.000 0.997 298 F HN 0.164 nan 8.300 nan 0.000 0.479 299 Q N 0.299 119.990 119.800 -0.181 0.000 2.062 299 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 299 Q C 2.500 178.472 176.000 -0.046 0.000 0.996 299 Q CA 2.069 57.780 55.803 -0.153 0.000 0.859 299 Q CB -1.355 27.326 28.738 -0.095 0.000 0.920 299 Q HN 0.391 nan 8.270 nan 0.000 0.415 300 V N 0.602 120.426 119.914 -0.149 0.000 2.759 300 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 300 V C 1.904 177.859 176.094 -0.232 0.000 1.080 300 V CA 1.463 63.526 62.300 -0.395 0.000 1.101 300 V CB -0.690 30.713 31.823 -0.700 0.000 0.698 300 V HN 0.230 nan 8.190 nan 0.000 0.477 301 F N 0.923 120.602 119.950 -0.452 0.000 2.219 301 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 301 F C 2.436 177.937 175.800 -0.499 0.000 1.086 301 F CA 1.463 59.115 58.000 -0.580 0.000 1.330 301 F CB -0.282 38.452 39.000 -0.443 0.000 1.047 301 F HN 0.058 nan 8.300 nan 0.000 0.495 302 Q N -0.670 118.714 119.800 -0.694 0.000 2.248 302 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 302 Q C 1.869 177.632 176.000 -0.395 0.000 0.984 302 Q CA 1.979 57.374 55.803 -0.680 0.000 0.875 302 Q CB -0.648 27.770 28.738 -0.534 0.000 0.910 302 Q HN 0.691 nan 8.270 nan 0.000 0.433 303 W N 1.322 122.383 121.300 -0.399 0.000 2.376 303 W HA -0.185 4.475 4.660 -0.000 0.000 0.324 303 W C 1.726 178.056 176.519 -0.316 0.000 1.191 303 W CA 1.254 58.461 57.345 -0.231 0.000 1.282 303 W CB -0.754 28.709 29.460 0.005 0.000 1.185 303 W HN -0.017 nan 8.180 nan 0.000 0.458 304 L N 1.362 122.312 121.223 -0.454 0.000 2.034 304 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 304 L C 2.454 179.019 176.870 -0.509 0.000 1.077 304 L CA 1.995 56.449 54.840 -0.644 0.000 0.769 304 L CB -1.413 40.340 42.059 -0.511 0.000 0.890 304 L HN 0.308 nan 8.230 nan 0.000 0.435 305 I N -1.403 118.753 120.570 -0.690 0.000 3.793 305 I HA 0.199 4.369 4.170 -0.000 0.000 0.315 305 I C 1.008 176.516 176.117 -1.016 0.000 1.275 305 I CA 0.695 61.605 61.300 -0.650 0.000 1.214 305 I CB -1.381 36.201 38.000 -0.696 0.000 1.018 305 I HN 0.283 nan 8.210 nan 0.000 0.439 306 G N 2.704 110.984 108.800 -0.866 0.000 2.296 306 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.263 306 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.263 306 G C 0.198 174.677 174.900 -0.702 0.000 0.887 306 G CA 0.425 45.035 45.100 -0.816 0.000 1.318 306 G HN 1.088 nan 8.290 nan 0.000 0.403 307 A N 1.691 124.220 122.820 -0.485 0.000 2.306 307 A HA 0.971 5.291 4.320 -0.000 0.000 0.330 307 A C 0.872 178.327 177.584 -0.215 0.000 1.146 307 A CA 0.272 52.105 52.037 -0.340 0.000 0.827 307 A CB 1.322 20.126 19.000 -0.327 0.000 1.178 307 A HN 1.755 nan 8.150 nan 0.000 0.490 308 T N -0.715 113.765 114.554 -0.123 0.000 3.741 308 T HA 0.359 4.709 4.350 -0.000 0.000 0.242 308 T C -0.460 174.286 174.700 0.077 0.000 1.042 308 T CA -0.463 61.624 62.100 -0.022 0.000 1.278 308 T CB 0.131 68.993 68.868 -0.010 0.000 0.994 308 T HN 0.535 nan 8.240 nan 0.000 0.594 309 Q N 0.359 120.150 119.800 -0.015 0.000 2.093 309 Q HA 0.281 4.621 4.340 -0.000 0.000 0.217 309 Q C 1.256 176.975 176.000 -0.468 0.000 0.785 309 Q CA -0.268 55.494 55.803 -0.069 0.000 1.038 309 Q CB 0.697 29.374 28.738 -0.101 0.000 1.190 309 Q HN 0.653 nan 8.270 nan 0.000 0.468 310 G N 2.286 110.937 108.800 -0.249 0.000 3.100 310 G HA2 0.016 3.976 3.960 -0.000 0.000 0.246 310 G HA3 0.016 3.976 3.960 -0.000 0.000 0.246 310 G C -0.066 174.698 174.900 -0.226 0.000 0.898 310 G CA 0.001 44.952 45.100 -0.248 0.000 1.934 310 G HN 0.327 nan 8.290 nan 0.000 0.600 311 H N -2.309 116.567 119.070 -0.322 0.000 2.467 311 H HA 0.691 5.247 4.556 -0.000 0.000 0.331 311 H C 1.285 176.514 175.328 -0.166 0.000 1.120 311 H CA -0.600 55.201 56.048 -0.411 0.000 1.270 311 H CB 1.174 30.349 29.762 -0.979 0.000 1.466 311 H HN 0.011 nan 8.280 nan 0.000 0.504 312 A N 3.059 125.961 122.820 0.136 0.000 1.916 312 A HA -0.387 3.933 4.320 -0.000 0.000 0.224 312 A C 1.892 179.569 177.584 0.156 0.000 1.366 312 A CA 2.396 54.559 52.037 0.210 0.000 0.692 312 A CB -1.041 18.067 19.000 0.179 0.000 0.841 312 A HN 0.852 nan 8.150 nan 0.000 0.480 313 K N -0.623 119.890 120.400 0.190 0.000 2.642 313 K HA -0.129 4.191 4.320 -0.000 0.000 0.194 313 K C 0.519 177.189 176.600 0.117 0.000 1.039 313 K CA 0.923 57.309 56.287 0.165 0.000 0.947 313 K CB -0.290 32.286 32.500 0.127 0.000 0.784 313 K HN 0.446 nan 8.250 nan 0.000 0.491 314 N N -0.657 117.947 118.700 -0.160 0.000 2.184 314 N HA 0.127 4.867 4.740 -0.000 0.000 0.206 314 N C -0.848 174.205 175.510 -0.763 0.000 1.151 314 N CA 0.087 52.810 53.050 -0.545 0.000 0.878 314 N CB 0.605 38.517 38.487 -0.958 0.000 1.014 314 N HN -0.033 nan 8.380 nan 0.000 0.512 315 F N 0.013 119.953 119.950 -0.016 0.000 2.458 315 F HA 0.527 5.054 4.527 -0.000 0.000 0.336 315 F C 0.418 176.283 175.800 0.107 0.000 1.114 315 F CA -0.720 57.310 58.000 0.049 0.000 0.987 315 F CB 1.796 40.840 39.000 0.073 0.000 1.130 315 F HN -0.338 nan 8.300 nan 0.000 0.458 316 S N 1.840 117.712 115.700 0.287 0.000 2.548 316 S HA 0.705 5.175 4.470 -0.000 0.000 0.286 316 S C -0.922 173.609 174.600 -0.116 0.000 1.098 316 S CA -0.808 57.427 58.200 0.058 0.000 0.930 316 S CB 2.126 65.339 63.200 0.021 0.000 1.070 316 S HN 0.487 nan 8.310 nan 0.000 0.480 317 V N 0.550 120.418 119.914 -0.077 0.000 2.667 317 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 317 V C -0.885 175.204 176.094 -0.008 0.000 1.048 317 V CA -0.858 61.433 62.300 -0.015 0.000 0.928 317 V CB 0.947 32.911 31.823 0.235 0.000 1.004 317 V HN 0.770 nan 8.190 nan 0.000 0.444 318 F N 2.941 122.954 119.950 0.105 0.000 2.412 318 F HA 0.556 5.083 4.527 -0.000 0.000 0.348 318 F C 0.540 176.426 175.800 0.142 0.000 1.102 318 F CA -0.515 57.544 58.000 0.097 0.000 1.196 318 F CB 1.287 40.322 39.000 0.059 0.000 1.144 318 F HN 0.382 nan 8.300 nan 0.000 0.541 319 I N 4.261 125.039 120.570 0.348 0.000 2.307 319 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 319 I C -0.217 176.037 176.117 0.227 0.000 1.021 319 I CA -0.474 60.987 61.300 0.269 0.000 1.224 319 I CB 0.831 38.963 38.000 0.219 0.000 1.376 319 I HN 0.635 nan 8.210 nan 0.000 0.470 320 Q N 4.333 124.246 119.800 0.189 0.000 2.199 320 Q HA 0.689 5.029 4.340 -0.000 0.000 0.205 320 Q C 0.107 176.172 176.000 0.108 0.000 1.001 320 Q CA -1.005 54.870 55.803 0.120 0.000 1.019 320 Q CB 0.893 29.670 28.738 0.065 0.000 1.132 320 Q HN 0.717 nan 8.270 nan 0.000 0.530 321 A N -0.080 122.779 122.820 0.065 0.000 2.466 321 A HA 0.414 4.734 4.320 -0.000 0.000 0.238 321 A C 1.115 178.695 177.584 -0.008 0.000 1.074 321 A CA 0.606 52.656 52.037 0.021 0.000 0.774 321 A CB -0.862 18.120 19.000 -0.030 0.000 1.015 321 A HN 1.019 nan 8.150 nan 0.000 0.498 322 G N -0.082 108.693 108.800 -0.043 0.000 2.189 322 G HA2 0.132 4.092 3.960 -0.000 0.000 0.267 322 G HA3 0.132 4.092 3.960 -0.000 0.000 0.267 322 G C 1.646 176.546 174.900 0.000 0.000 0.975 322 G CA 1.158 46.232 45.100 -0.044 0.000 0.644 322 G HN 2.870 nan 8.290 nan 0.000 0.537 323 G N -1.741 107.087 108.800 0.046 0.000 2.131 323 G HA2 0.014 3.974 3.960 -0.000 0.000 0.223 323 G HA3 0.014 3.974 3.960 -0.000 0.000 0.223 323 G C 0.516 175.518 174.900 0.169 0.000 0.990 323 G CA 0.798 45.959 45.100 0.102 0.000 0.671 323 G HN 1.605 nan 8.290 nan 0.000 0.521 324 S N -0.686 115.084 115.700 0.118 0.000 2.640 324 S HA 0.814 5.284 4.470 -0.000 0.000 0.262 324 S C -0.191 174.547 174.600 0.230 0.000 1.232 324 S CA 0.716 58.958 58.200 0.070 0.000 0.988 324 S CB 0.692 63.873 63.200 -0.032 0.000 1.034 324 S HN 1.548 nan 8.310 nan 0.000 0.569 325 Y N -1.697 118.609 120.300 0.011 0.000 2.598 325 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 325 Y C -1.065 174.835 175.900 0.001 0.000 1.196 325 Y CA -1.422 56.706 58.100 0.047 0.000 1.145 325 Y CB 0.522 39.022 38.460 0.066 0.000 1.349 325 Y HN 0.753 nan 8.280 nan 0.000 0.469 326 R N 1.816 122.410 120.500 0.156 0.000 2.764 326 R HA 0.748 5.088 4.340 -0.000 0.000 0.270 326 R C -1.989 174.352 176.300 0.069 0.000 1.014 326 R CA -1.197 54.935 56.100 0.053 0.000 0.904 326 R CB 1.713 32.034 30.300 0.035 0.000 1.236 326 R HN 0.604 nan 8.270 nan 0.000 0.466 327 L N 1.776 122.979 121.223 -0.033 0.000 2.483 327 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 327 L C 0.514 177.176 176.870 -0.348 0.000 1.213 327 L CA 0.930 55.667 54.840 -0.172 0.000 0.843 327 L CB 1.008 42.927 42.059 -0.233 0.000 1.107 327 L HN 0.920 nan 8.230 nan 0.000 0.487 328 T N 1.502 115.697 114.554 -0.599 0.000 2.902 328 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 328 T C -2.490 171.690 174.700 -0.867 0.000 0.992 328 T CA -1.987 59.498 62.100 -1.024 0.000 1.015 328 T CB 1.160 69.223 68.868 -1.342 0.000 1.044 328 T HN 0.365 nan 8.240 nan 0.000 0.520 329 P HA 0.185 nan 4.420 nan 0.000 0.268 329 P C -0.515 176.469 177.300 -0.526 0.000 1.208 329 P CA -0.373 62.331 63.100 -0.660 0.000 0.777 329 P CB 0.079 31.503 31.700 -0.459 0.000 0.875 330 F N 1.351 121.198 119.950 -0.172 0.000 2.450 330 F HA 0.337 4.864 4.527 -0.000 0.000 0.339 330 F C 0.901 176.738 175.800 0.060 0.000 1.146 330 F CA 0.813 58.687 58.000 -0.210 0.000 1.267 330 F CB -0.057 38.604 39.000 -0.564 0.000 1.178 330 F HN 0.364 nan 8.300 nan 0.000 0.585 331 Y N -1.960 118.444 120.300 0.173 0.000 2.705 331 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 331 Y C -0.757 175.221 175.900 0.130 0.000 1.221 331 Y CA -2.616 55.606 58.100 0.203 0.000 1.059 331 Y CB 0.363 39.014 38.460 0.317 0.000 1.298 331 Y HN 0.559 nan 8.280 nan 0.000 0.459 332 D N 0.717 121.269 120.400 0.253 0.000 3.478 332 D HA -0.200 4.440 4.640 -0.000 0.000 0.219 332 D C -1.616 174.710 176.300 0.043 0.000 1.143 332 D CA 1.250 55.328 54.000 0.130 0.000 1.047 332 D CB -0.747 40.130 40.800 0.130 0.000 0.820 332 D HN 0.706 nan 8.370 nan 0.000 0.393 333 I N 4.000 124.633 120.570 0.106 0.000 2.439 333 I HA 0.464 4.634 4.170 -0.000 0.000 0.283 333 I C 0.168 176.328 176.117 0.071 0.000 1.023 333 I CA -0.843 60.517 61.300 0.100 0.000 1.100 333 I CB 1.579 39.711 38.000 0.221 0.000 1.238 333 I HN 0.308 nan 8.210 nan 0.000 0.445 334 I N 4.090 124.666 120.570 0.010 0.000 2.509 334 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 334 I C 0.191 176.263 176.117 -0.076 0.000 1.020 334 I CA -0.436 60.868 61.300 0.007 0.000 1.088 334 I CB 2.171 40.183 38.000 0.019 0.000 1.267 334 I HN 0.557 nan 8.210 nan 0.000 0.430 335 S N 5.968 121.622 115.700 -0.075 0.000 2.430 335 S HA 0.350 4.820 4.470 -0.000 0.000 0.282 335 S C 0.496 174.981 174.600 -0.193 0.000 1.186 335 S CA -0.461 57.620 58.200 -0.199 0.000 1.060 335 S CB 0.693 63.822 63.200 -0.118 0.000 0.966 335 S HN 0.657 nan 8.310 nan 0.000 0.501 336 A N 5.766 128.402 122.820 -0.306 0.000 3.117 336 A HA 0.433 4.753 4.320 -0.000 0.000 0.255 336 A C 0.433 177.969 177.584 -0.079 0.000 1.583 336 A CA -0.425 51.510 52.037 -0.171 0.000 1.234 336 A CB -0.919 17.987 19.000 -0.158 0.000 1.076 336 A HN 0.958 nan 8.150 nan 0.000 0.653 337 F N -0.636 119.262 119.950 -0.087 0.000 2.537 337 F HA 0.115 4.642 4.527 -0.000 0.000 0.277 337 F C -0.724 175.026 175.800 -0.082 0.000 1.013 337 F CA -0.645 57.293 58.000 -0.103 0.000 1.332 337 F CB -0.070 38.849 39.000 -0.133 0.000 1.108 337 F HN 0.214 nan 8.300 nan 0.000 0.679 338 P HA -0.141 nan 4.420 nan 0.000 0.225 338 P C 0.952 178.275 177.300 0.039 0.000 1.141 338 P CA 1.164 64.293 63.100 0.049 0.000 0.774 338 P CB -0.107 31.608 31.700 0.024 0.000 0.760 339 V N -2.259 117.690 119.914 0.059 0.000 3.633 339 V HA 0.044 4.164 4.120 -0.000 0.000 0.283 339 V C 1.085 177.215 176.094 0.060 0.000 1.305 339 V CA 0.363 62.691 62.300 0.047 0.000 1.153 339 V CB -0.814 31.033 31.823 0.040 0.000 0.950 339 V HN 0.047 nan 8.190 nan 0.000 0.432 340 L N -0.027 121.233 121.223 0.062 0.000 2.416 340 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 340 L C 1.509 178.435 176.870 0.094 0.000 1.093 340 L CA 0.534 55.426 54.840 0.086 0.000 0.801 340 L CB 0.868 42.915 42.059 -0.021 0.000 1.191 340 L HN 0.336 nan 8.230 nan 0.000 0.459 341 G N 0.848 109.764 108.800 0.194 0.000 4.886 341 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.305 341 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.305 341 G C 1.016 175.942 174.900 0.043 0.000 1.483 341 G CA 0.571 45.741 45.100 0.117 0.000 1.029 341 G HN 1.012 nan 8.290 nan 0.000 0.746 342 G N 0.801 109.616 108.800 0.025 0.000 2.728 342 G HA2 0.071 4.031 3.960 -0.000 0.000 0.224 342 G HA3 0.071 4.031 3.960 -0.000 0.000 0.224 342 G C 1.238 176.139 174.900 0.000 0.000 1.123 342 G CA 3.154 48.259 45.100 0.008 0.000 0.755 342 G HN 2.016 nan 8.290 nan 0.000 0.622 343 T N -4.283 110.276 114.554 0.008 0.000 2.768 343 T HA 0.592 4.942 4.350 -0.000 0.000 0.268 343 T C 1.608 176.297 174.700 -0.019 0.000 0.969 343 T CA 0.385 62.483 62.100 -0.004 0.000 1.008 343 T CB 1.360 70.231 68.868 0.005 0.000 1.371 343 T HN 0.236 nan 8.240 nan 0.000 0.587 344 G N -0.229 108.556 108.800 -0.026 0.000 2.448 344 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 344 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 344 G C 0.516 175.400 174.900 -0.026 0.000 1.135 344 G CA -0.054 45.015 45.100 -0.053 0.000 0.784 344 G HN 0.647 nan 8.290 nan 0.000 0.543 345 I N 1.646 122.234 120.570 0.031 0.000 3.045 345 I HA -0.029 4.141 4.170 -0.000 0.000 0.306 345 I C 0.403 176.649 176.117 0.215 0.000 1.232 345 I CA 0.660 62.012 61.300 0.087 0.000 1.415 345 I CB -0.493 37.548 38.000 0.069 0.000 1.364 345 I HN 0.192 nan 8.210 nan 0.000 0.538 346 H N 4.518 123.592 119.070 0.007 0.000 2.895 346 H HA 0.232 4.788 4.556 -0.000 0.000 0.373 346 H C 1.004 176.344 175.328 0.020 0.000 1.174 346 H CA -1.110 54.941 56.048 0.005 0.000 1.144 346 H CB 2.044 31.803 29.762 -0.005 0.000 1.793 346 H HN 0.469 nan 8.280 nan 0.000 0.551 347 I N 2.357 122.871 120.570 -0.093 0.000 2.550 347 I HA -0.331 3.839 4.170 -0.000 0.000 0.265 347 I C 1.910 178.044 176.117 0.029 0.000 1.156 347 I CA 1.976 63.254 61.300 -0.037 0.000 1.431 347 I CB -0.306 37.608 38.000 -0.144 0.000 1.110 347 I HN 0.526 nan 8.210 nan 0.000 0.455 348 S N -1.651 114.084 115.700 0.058 0.000 2.496 348 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 348 S C 1.437 176.076 174.600 0.066 0.000 0.996 348 S CA 0.742 58.984 58.200 0.071 0.000 0.927 348 S CB -0.421 62.830 63.200 0.085 0.000 0.774 348 S HN 0.541 nan 8.310 nan 0.000 0.524 349 D N 1.395 121.836 120.400 0.069 0.000 2.271 349 D HA 0.215 4.855 4.640 -0.000 0.000 0.206 349 D C 0.179 176.502 176.300 0.039 0.000 0.967 349 D CA 0.168 54.198 54.000 0.051 0.000 0.867 349 D CB -0.134 40.699 40.800 0.055 0.000 0.960 349 D HN 0.350 nan 8.370 nan 0.000 0.509 350 L N 1.699 122.948 121.223 0.045 0.000 2.462 350 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 350 L C 0.362 177.250 176.870 0.030 0.000 1.166 350 L CA 0.140 54.998 54.840 0.029 0.000 0.880 350 L CB 0.325 42.407 42.059 0.037 0.000 1.142 350 L HN -0.105 nan 8.230 nan 0.000 0.473 351 K N 4.609 125.020 120.400 0.019 0.000 2.385 351 K HA 0.557 4.877 4.320 -0.000 0.000 0.248 351 K C -0.741 175.877 176.600 0.029 0.000 0.955 351 K CA -0.783 55.521 56.287 0.028 0.000 0.816 351 K CB 2.450 34.964 32.500 0.023 0.000 1.250 351 K HN 0.439 nan 8.250 nan 0.000 0.434 352 L N 2.316 123.560 121.223 0.036 0.000 2.281 352 L HA 0.152 4.492 4.340 -0.000 0.000 0.285 352 L C 1.591 178.504 176.870 0.070 0.000 1.074 352 L CA -0.219 54.642 54.840 0.034 0.000 0.817 352 L CB 1.337 43.407 42.059 0.018 0.000 1.168 352 L HN 0.871 nan 8.230 nan 0.000 0.434 353 A N 5.149 128.034 122.820 0.109 0.000 1.909 353 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 353 A C 1.082 178.763 177.584 0.162 0.000 1.223 353 A CA 1.646 53.804 52.037 0.201 0.000 0.658 353 A CB -0.317 18.780 19.000 0.162 0.000 0.831 353 A HN 0.693 nan 8.150 nan 0.000 0.462 354 M N 0.071 119.741 119.600 0.117 0.000 2.129 354 M HA 0.420 4.900 4.480 -0.000 0.000 0.348 354 M C 0.443 176.762 176.300 0.032 0.000 1.116 354 M CA -0.243 55.117 55.300 0.100 0.000 1.022 354 M CB 1.583 34.270 32.600 0.144 0.000 1.599 354 M HN 0.303 nan 8.290 nan 0.000 0.449 355 G N 3.967 112.775 108.800 0.014 0.000 2.432 355 G HA2 0.559 4.519 3.960 -0.000 0.000 0.257 355 G HA3 0.559 4.519 3.960 -0.000 0.000 0.257 355 G C -0.286 174.564 174.900 -0.084 0.000 1.238 355 G CA -0.712 44.362 45.100 -0.044 0.000 0.838 355 G HN 0.738 nan 8.290 nan 0.000 0.547 356 L N 0.679 121.801 121.223 -0.168 0.000 2.416 356 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 356 L C 0.081 176.842 176.870 -0.182 0.000 1.093 356 L CA -1.413 53.302 54.840 -0.207 0.000 0.801 356 L CB 0.765 42.579 42.059 -0.408 0.000 1.191 356 L HN 0.280 nan 8.230 nan 0.000 0.459 357 N N -0.205 118.409 118.700 -0.145 0.000 2.424 357 N HA 0.691 5.431 4.740 -0.000 0.000 0.257 357 N C -0.276 175.119 175.510 -0.191 0.000 1.250 357 N CA 0.025 52.999 53.050 -0.127 0.000 0.946 357 N CB 1.243 39.688 38.487 -0.071 0.000 1.175 357 N HN 0.879 nan 8.380 nan 0.000 0.477 358 A N -0.707 122.001 122.820 -0.186 0.000 2.765 358 A HA 0.642 4.962 4.320 -0.000 0.000 0.305 358 A C 0.341 177.846 177.584 -0.132 0.000 1.229 358 A CA -0.424 51.462 52.037 -0.251 0.000 0.653 358 A CB 0.170 18.931 19.000 -0.398 0.000 1.375 358 A HN 0.438 nan 8.150 nan 0.000 0.540 359 S N -0.580 115.054 115.700 -0.110 0.000 2.452 359 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 359 S C 1.345 175.913 174.600 -0.054 0.000 1.057 359 S CA 1.019 59.185 58.200 -0.056 0.000 0.949 359 S CB -0.275 62.908 63.200 -0.029 0.000 0.836 359 S HN 0.595 nan 8.310 nan 0.000 0.518 360 K N 1.401 121.764 120.400 -0.062 0.000 2.585 360 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 360 K C 1.203 177.772 176.600 -0.051 0.000 1.037 360 K CA 0.531 56.789 56.287 -0.048 0.000 0.964 360 K CB -0.077 32.396 32.500 -0.045 0.000 0.787 360 K HN 0.444 nan 8.250 nan 0.000 0.488 361 G N 0.789 109.551 108.800 -0.064 0.000 1.649 361 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.099 361 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.099 361 G C -1.238 173.615 174.900 -0.078 0.000 1.449 361 G CA -0.781 44.284 45.100 -0.057 0.000 1.238 361 G HN 0.102 nan 8.290 nan 0.000 0.398 362 K N 1.070 121.416 120.400 -0.090 0.000 2.761 362 K HA 0.314 4.634 4.320 -0.000 0.000 0.257 362 K C -0.805 175.717 176.600 -0.130 0.000 1.053 362 K CA -0.823 55.397 56.287 -0.111 0.000 1.035 362 K CB 1.709 34.164 32.500 -0.074 0.000 1.267 362 K HN 0.178 nan 8.250 nan 0.000 0.505 363 K N 1.096 121.371 120.400 -0.209 0.000 2.489 363 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 363 K C 0.725 177.254 176.600 -0.118 0.000 1.000 363 K CA 0.508 56.683 56.287 -0.186 0.000 1.012 363 K CB 1.183 33.479 32.500 -0.339 0.000 0.903 363 K HN 0.539 nan 8.250 nan 0.000 0.485 364 T N -0.250 114.274 114.554 -0.051 0.000 3.332 364 T HA 0.293 4.643 4.350 -0.000 0.000 0.304 364 T C -0.823 173.889 174.700 0.020 0.000 0.971 364 T CA -0.250 61.836 62.100 -0.023 0.000 0.954 364 T CB 0.145 69.006 68.868 -0.012 0.000 1.175 364 T HN 0.524 nan 8.240 nan 0.000 0.519 365 A N 1.822 124.672 122.820 0.050 0.000 2.291 365 A HA 0.641 4.961 4.320 -0.000 0.000 0.311 365 A C 1.341 179.014 177.584 0.148 0.000 1.224 365 A CA -0.610 51.478 52.037 0.085 0.000 0.821 365 A CB 0.264 19.314 19.000 0.084 0.000 1.172 365 A HN 0.327 nan 8.150 nan 0.000 0.494 366 I N 1.220 121.883 120.570 0.154 0.000 2.074 366 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 366 I C 2.157 178.413 176.117 0.233 0.000 1.037 366 I CA 2.292 63.733 61.300 0.235 0.000 1.301 366 I CB -0.694 37.358 38.000 0.088 0.000 1.016 366 I HN 0.814 nan 8.210 nan 0.000 0.400 367 D N 0.902 121.377 120.400 0.126 0.000 2.133 367 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 367 D C 2.049 178.465 176.300 0.193 0.000 0.997 367 D CA 1.346 55.406 54.000 0.100 0.000 0.840 367 D CB 0.004 40.843 40.800 0.066 0.000 0.947 367 D HN 0.140 nan 8.370 nan 0.000 0.452 368 K N -0.148 120.390 120.400 0.229 0.000 2.432 368 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 368 K C 0.589 177.452 176.600 0.438 0.000 1.038 368 K CA -0.073 56.397 56.287 0.306 0.000 0.986 368 K CB 0.305 32.936 32.500 0.218 0.000 0.782 368 K HN 0.312 nan 8.250 nan 0.000 0.485 369 I N 1.698 122.499 120.570 0.385 0.000 2.496 369 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 369 I C -0.447 175.783 176.117 0.187 0.000 1.080 369 I CA -0.095 61.407 61.300 0.337 0.000 1.404 369 I CB 0.292 38.447 38.000 0.258 0.000 1.403 369 I HN -0.099 nan 8.210 nan 0.000 0.539 370 Y N 6.612 126.700 120.300 -0.354 0.000 2.545 370 Y HA 0.305 4.855 4.550 -0.000 0.000 0.348 370 Y C -1.702 174.057 175.900 -0.236 0.000 1.002 370 Y CA -2.065 55.914 58.100 -0.202 0.000 1.039 370 Y CB 1.084 39.410 38.460 -0.223 0.000 1.271 370 Y HN 0.366 nan 8.280 nan 0.000 0.467 371 P HA -0.336 nan 4.420 nan 0.000 0.222 371 P C 1.398 178.758 177.300 0.100 0.000 1.157 371 P CA 3.108 66.216 63.100 0.014 0.000 0.905 371 P CB 0.153 31.892 31.700 0.065 0.000 0.792 372 R N -0.903 119.656 120.500 0.098 0.000 2.119 372 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 372 R C 1.973 178.366 176.300 0.155 0.000 1.146 372 R CA 2.133 58.302 56.100 0.115 0.000 0.962 372 R CB -1.906 28.446 30.300 0.087 0.000 0.863 372 R HN 0.377 nan 8.270 nan 0.000 0.442 373 H N -0.667 118.405 119.070 0.003 0.000 2.387 373 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 373 H C 1.818 177.036 175.328 -0.183 0.000 1.099 373 H CA 1.422 57.396 56.048 -0.122 0.000 1.315 373 H CB -0.139 29.485 29.762 -0.230 0.000 1.380 373 H HN 0.186 nan 8.280 nan 0.000 0.513 374 F N 0.610 120.529 119.950 -0.052 0.000 2.084 374 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 374 F C 2.322 178.095 175.800 -0.044 0.000 1.111 374 F CA 0.808 58.741 58.000 -0.111 0.000 1.224 374 F CB -0.361 38.511 39.000 -0.215 0.000 0.991 374 F HN 0.002 nan 8.300 nan 0.000 0.471 375 L N -0.486 120.836 121.223 0.165 0.000 2.349 375 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 375 L C 2.433 179.346 176.870 0.071 0.000 1.130 375 L CA 0.810 55.698 54.840 0.080 0.000 0.791 375 L CB -0.734 41.345 42.059 0.034 0.000 0.918 375 L HN 0.176 nan 8.230 nan 0.000 0.444 376 A N -0.645 122.217 122.820 0.070 0.000 1.874 376 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 376 A C 2.362 179.966 177.584 0.034 0.000 1.189 376 A CA 1.902 53.966 52.037 0.044 0.000 0.615 376 A CB -0.763 18.253 19.000 0.026 0.000 0.830 376 A HN 0.346 nan 8.150 nan 0.000 0.443 377 T N 0.751 115.317 114.554 0.020 0.000 2.708 377 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 377 T C 2.058 176.807 174.700 0.082 0.000 1.037 377 T CA 1.491 63.602 62.100 0.019 0.000 1.146 377 T CB -0.508 68.344 68.868 -0.028 0.000 0.865 377 T HN 0.552 nan 8.240 nan 0.000 0.435 378 A N 0.804 123.704 122.820 0.133 0.000 2.248 378 A HA -0.003 4.317 4.320 -0.000 0.000 0.210 378 A C 2.203 179.891 177.584 0.172 0.000 1.174 378 A CA 0.970 53.150 52.037 0.237 0.000 0.750 378 A CB -0.311 18.881 19.000 0.320 0.000 0.780 378 A HN 0.139 nan 8.150 nan 0.000 0.478 379 K N -0.297 120.164 120.400 0.103 0.000 2.276 379 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 379 K C 1.904 178.545 176.600 0.068 0.000 1.052 379 K CA 1.395 57.726 56.287 0.073 0.000 0.984 379 K CB -0.061 32.470 32.500 0.051 0.000 0.836 379 K HN 0.436 nan 8.250 nan 0.000 0.490 380 V N -0.599 119.353 119.914 0.064 0.000 2.302 380 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 380 V C 2.134 178.269 176.094 0.068 0.000 1.036 380 V CA 1.009 63.340 62.300 0.052 0.000 1.020 380 V CB -0.939 30.904 31.823 0.033 0.000 0.657 380 V HN 0.043 nan 8.190 nan 0.000 0.453 381 L N -0.555 120.722 121.223 0.090 0.000 2.642 381 L HA 0.103 4.443 4.340 -0.000 0.000 0.236 381 L C 1.940 178.895 176.870 0.142 0.000 1.169 381 L CA 1.249 56.155 54.840 0.110 0.000 0.851 381 L CB -0.775 41.357 42.059 0.122 0.000 0.968 381 L HN 0.435 nan 8.230 nan 0.000 0.453 382 R N -1.772 118.808 120.500 0.134 0.000 3.989 382 R HA -0.248 4.092 4.340 -0.000 0.000 0.377 382 R C 0.188 176.589 176.300 0.167 0.000 1.158 382 R CA 0.307 56.480 56.100 0.121 0.000 1.035 382 R CB -1.867 28.487 30.300 0.090 0.000 1.557 382 R HN 0.245 nan 8.270 nan 0.000 0.551 383 F N 2.728 122.714 119.950 0.059 0.000 2.533 383 F HA 0.231 4.758 4.527 -0.000 0.000 0.378 383 F C -1.648 174.192 175.800 0.067 0.000 1.070 383 F CA -2.284 55.761 58.000 0.076 0.000 1.172 383 F CB 0.349 39.403 39.000 0.089 0.000 1.085 383 F HN -0.117 nan 8.300 nan 0.000 0.552 384 P HA -0.205 nan 4.420 nan 0.000 0.247 384 P C 0.734 177.824 177.300 -0.350 0.000 1.115 384 P CA 0.835 63.723 63.100 -0.354 0.000 0.799 384 P CB 0.163 31.640 31.700 -0.372 0.000 0.721 385 E N 3.755 123.867 120.200 -0.146 0.000 2.130 385 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 385 E C 1.541 178.093 176.600 -0.081 0.000 0.998 385 E CA 1.385 57.713 56.400 -0.119 0.000 0.806 385 E CB -0.030 29.648 29.700 -0.036 0.000 0.738 385 E HN 0.328 nan 8.360 nan 0.000 0.459 386 V N 0.101 120.019 119.914 0.005 0.000 2.626 386 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 386 V C 2.080 178.212 176.094 0.064 0.000 1.067 386 V CA 2.177 64.545 62.300 0.112 0.000 1.081 386 V CB -0.248 31.607 31.823 0.052 0.000 0.686 386 V HN 0.297 nan 8.190 nan 0.000 0.468 387 Q N -1.055 118.687 119.800 -0.096 0.000 2.137 387 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 387 Q C 2.130 178.200 176.000 0.117 0.000 0.960 387 Q CA 1.977 57.754 55.803 -0.043 0.000 0.847 387 Q CB -0.091 28.436 28.738 -0.352 0.000 0.915 387 Q HN 0.709 nan 8.270 nan 0.000 0.448 388 M N -0.758 118.850 119.600 0.013 0.000 2.254 388 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 388 M C 1.497 177.841 176.300 0.073 0.000 1.066 388 M CA 1.522 56.896 55.300 0.124 0.000 1.123 388 M CB -0.036 32.611 32.600 0.080 0.000 1.388 388 M HN 0.186 nan 8.290 nan 0.000 0.425 389 H N -0.134 119.021 119.070 0.141 0.000 2.353 389 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 389 H C 1.943 177.404 175.328 0.220 0.000 1.090 389 H CA 1.968 58.176 56.048 0.267 0.000 1.327 389 H CB -0.386 29.507 29.762 0.218 0.000 1.383 389 H HN 0.617 nan 8.280 nan 0.000 0.508 390 E N 0.521 120.881 120.200 0.266 0.000 2.204 390 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 390 E C 2.113 178.766 176.600 0.089 0.000 0.989 390 E CA 0.466 56.974 56.400 0.180 0.000 0.824 390 E CB 0.009 29.809 29.700 0.167 0.000 0.756 390 E HN 0.401 nan 8.360 nan 0.000 0.477 391 I N 0.566 121.163 120.570 0.045 0.000 2.500 391 I HA -0.197 3.973 4.170 -0.000 0.000 0.252 391 I C 2.127 178.147 176.117 -0.162 0.000 1.142 391 I CA 0.461 61.678 61.300 -0.139 0.000 1.451 391 I CB 0.031 37.929 38.000 -0.170 0.000 1.093 391 I HN 0.188 nan 8.210 nan 0.000 0.430 392 L N -0.166 120.957 121.223 -0.167 0.000 2.095 392 L HA -0.140 4.200 4.340 -0.000 0.000 0.204 392 L C 2.760 179.479 176.870 -0.252 0.000 1.080 392 L CA 1.351 55.966 54.840 -0.375 0.000 0.759 392 L CB -0.527 40.949 42.059 -0.972 0.000 0.914 392 L HN 0.259 nan 8.230 nan 0.000 0.439 393 S N -0.379 115.316 115.700 -0.007 0.000 2.383 393 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 393 S C 1.627 176.282 174.600 0.091 0.000 1.026 393 S CA 1.506 59.832 58.200 0.209 0.000 0.981 393 S CB -0.247 63.131 63.200 0.296 0.000 0.818 393 S HN 0.354 nan 8.310 nan 0.000 0.472 394 D N 0.223 120.617 120.400 -0.009 0.000 2.178 394 D HA 0.045 4.685 4.640 -0.000 0.000 0.202 394 D C 1.421 177.701 176.300 -0.035 0.000 0.974 394 D CA 0.783 54.744 54.000 -0.065 0.000 0.841 394 D CB -0.360 40.337 40.800 -0.171 0.000 0.953 394 D HN 0.441 nan 8.370 nan 0.000 0.478 395 F N 1.327 121.286 119.950 0.015 0.000 2.187 395 F HA 0.105 4.632 4.527 -0.000 0.000 0.295 395 F C 2.447 178.292 175.800 0.075 0.000 1.091 395 F CA 0.330 58.355 58.000 0.041 0.000 1.308 395 F CB -0.900 38.100 39.000 -0.001 0.000 1.030 395 F HN -0.115 nan 8.300 nan 0.000 0.487 396 A N 0.288 123.222 122.820 0.189 0.000 2.139 396 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 396 A C 1.341 179.071 177.584 0.243 0.000 1.159 396 A CA 1.543 53.622 52.037 0.070 0.000 0.662 396 A CB -0.838 18.220 19.000 0.096 0.000 0.796 396 A HN 0.466 nan 8.150 nan 0.000 0.463 400 P HA -0.150 nan 4.420 nan 0.000 0.211 400 P C 1.659 178.951 177.300 -0.015 0.000 1.181 400 P CA 3.008 66.067 63.100 -0.069 0.000 0.929 400 P CB 0.008 31.664 31.700 -0.073 0.000 0.789 401 A N -0.304 122.521 122.820 0.007 0.000 1.903 401 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 401 A C 2.358 179.949 177.584 0.011 0.000 1.191 401 A CA 2.797 54.841 52.037 0.012 0.000 0.638 401 A CB -1.785 17.229 19.000 0.023 0.000 0.823 401 A HN 0.228 nan 8.150 nan 0.000 0.451 402 A N -0.541 122.293 122.820 0.023 0.000 1.883 402 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 402 A C 2.232 179.810 177.584 -0.009 0.000 1.186 402 A CA 1.657 53.704 52.037 0.016 0.000 0.624 402 A CB -0.672 18.361 19.000 0.055 0.000 0.822 402 A HN 0.498 nan 8.150 nan 0.000 0.444 403 L N -0.750 120.475 121.223 0.003 0.000 1.955 403 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 403 L C 2.583 179.452 176.870 -0.001 0.000 1.072 403 L CA 1.990 56.833 54.840 0.005 0.000 0.755 403 L CB -0.584 41.484 42.059 0.015 0.000 0.888 403 L HN 0.441 nan 8.230 nan 0.000 0.432 404 D N -0.032 120.368 120.400 0.000 0.000 2.103 404 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 404 D C 1.777 178.075 176.300 -0.004 0.000 0.997 404 D CA 1.320 55.321 54.000 0.002 0.000 0.833 404 D CB -0.189 40.611 40.800 0.002 0.000 0.961 404 D HN 0.284 nan 8.370 nan 0.000 0.447 405 N N 0.126 118.821 118.700 -0.009 0.000 2.503 405 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 405 N C 1.775 177.268 175.510 -0.028 0.000 1.048 405 N CA 0.352 53.395 53.050 -0.012 0.000 0.905 405 N CB 0.195 38.675 38.487 -0.011 0.000 0.951 405 N HN 0.202 nan 8.380 nan 0.000 0.446 406 V N 1.170 121.054 119.914 -0.049 0.000 2.403 406 V HA -0.102 4.018 4.120 -0.000 0.000 0.239 406 V C 2.455 178.514 176.094 -0.059 0.000 1.041 406 V CA 0.870 63.114 62.300 -0.094 0.000 1.051 406 V CB -0.396 31.314 31.823 -0.189 0.000 0.704 406 V HN 0.223 nan 8.190 nan 0.000 0.472 407 K N 1.239 121.628 120.400 -0.018 0.000 2.052 407 K HA -0.299 4.021 4.320 -0.000 0.000 0.215 407 K C 1.754 178.361 176.600 0.012 0.000 1.053 407 K CA 2.537 58.835 56.287 0.018 0.000 0.934 407 K CB -0.673 31.850 32.500 0.038 0.000 0.717 407 K HN 0.630 nan 8.250 nan 0.000 0.450 408 T N -1.760 112.800 114.554 0.010 0.000 3.427 408 T HA 0.085 4.435 4.350 -0.000 0.000 0.256 408 T C 1.258 175.972 174.700 0.022 0.000 1.172 408 T CA 0.766 62.877 62.100 0.018 0.000 1.018 408 T CB 0.230 69.107 68.868 0.015 0.000 0.981 408 T HN 0.146 nan 8.240 nan 0.000 0.555 409 S N -0.044 115.667 115.700 0.017 0.000 2.830 409 S HA 0.373 4.843 4.470 -0.000 0.000 0.249 409 S C 0.531 175.173 174.600 0.071 0.000 1.084 409 S CA -0.572 57.651 58.200 0.037 0.000 0.852 409 S CB 0.020 63.230 63.200 0.018 0.000 0.802 409 S HN 0.467 nan 8.310 nan 0.000 0.481 410 L N 4.387 125.634 121.223 0.041 0.000 2.605 410 L HA 0.061 4.401 4.340 -0.000 0.000 0.296 410 L C -2.089 174.858 176.870 0.129 0.000 1.255 410 L CA -0.871 54.002 54.840 0.054 0.000 0.879 410 L CB -0.591 41.360 42.059 -0.180 0.000 1.124 410 L HN 0.152 nan 8.230 nan 0.000 0.507 411 P HA -0.010 nan 4.420 nan 0.000 0.269 411 P C 0.665 178.058 177.300 0.154 0.000 1.209 411 P CA -0.275 62.910 63.100 0.143 0.000 0.776 411 P CB 0.520 32.286 31.700 0.110 0.000 0.876 412 T N -2.166 112.449 114.554 0.103 0.000 3.118 412 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 412 T C 0.789 175.542 174.700 0.088 0.000 1.166 412 T CA 1.237 63.390 62.100 0.088 0.000 1.073 412 T CB -0.816 68.089 68.868 0.060 0.000 0.884 412 T HN 0.555 nan 8.240 nan 0.000 0.550 413 D N -1.001 119.458 120.400 0.098 0.000 2.469 413 D HA 0.074 4.714 4.640 -0.000 0.000 0.213 413 D C 0.155 176.499 176.300 0.073 0.000 1.135 413 D CA -0.781 53.257 54.000 0.063 0.000 0.834 413 D CB -0.369 40.447 40.800 0.026 0.000 1.009 413 D HN 0.413 nan 8.370 nan 0.000 0.507 414 F N 4.574 124.534 119.950 0.016 0.000 2.578 414 F HA 0.166 4.693 4.527 -0.000 0.000 0.381 414 F C -1.764 174.050 175.800 0.024 0.000 1.069 414 F CA -1.990 56.026 58.000 0.027 0.000 1.231 414 F CB 0.571 39.617 39.000 0.077 0.000 1.086 414 F HN -0.207 nan 8.300 nan 0.000 0.564 415 P HA -0.034 nan 4.420 nan 0.000 0.264 415 P C 0.007 177.305 177.300 -0.004 0.000 1.236 415 P CA -0.019 62.963 63.100 -0.196 0.000 0.811 415 P CB 0.646 32.162 31.700 -0.307 0.000 0.840 416 E N 3.699 123.952 120.200 0.089 0.000 2.301 416 E HA -0.294 4.056 4.350 -0.000 0.000 0.202 416 E C 1.083 177.719 176.600 0.060 0.000 1.017 416 E CA 1.850 58.313 56.400 0.106 0.000 0.831 416 E CB -1.112 28.626 29.700 0.063 0.000 0.742 416 E HN 0.512 nan 8.360 nan 0.000 0.491 417 N N 0.768 119.479 118.700 0.019 0.000 2.405 417 N HA -0.025 4.715 4.740 -0.000 0.000 0.175 417 N C 1.643 177.145 175.510 -0.012 0.000 1.051 417 N CA 0.934 53.981 53.050 -0.004 0.000 0.899 417 N CB -0.329 38.146 38.487 -0.019 0.000 1.000 417 N HN 0.163 nan 8.380 nan 0.000 0.451 418 V N 1.734 121.653 119.914 0.009 0.000 2.231 418 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 418 V C 2.703 178.749 176.094 -0.079 0.000 1.054 418 V CA 1.633 63.938 62.300 0.007 0.000 1.015 418 V CB -0.655 31.226 31.823 0.097 0.000 0.638 418 V HN 0.092 nan 8.190 nan 0.000 0.444 419 V N -0.098 119.815 119.914 -0.001 0.000 2.261 419 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 419 V C 2.578 178.599 176.094 -0.122 0.000 1.047 419 V CA 2.679 64.876 62.300 -0.171 0.000 1.015 419 V CB -1.203 30.624 31.823 0.007 0.000 0.642 419 V HN 0.646 nan 8.190 nan 0.000 0.446 420 T N 0.794 115.321 114.554 -0.046 0.000 2.622 420 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 420 T C 2.079 176.727 174.700 -0.088 0.000 1.047 420 T CA 1.884 63.953 62.100 -0.052 0.000 1.159 420 T CB -0.648 68.200 68.868 -0.033 0.000 0.863 420 T HN 0.568 nan 8.240 nan 0.000 0.422 421 A N 0.694 123.463 122.820 -0.085 0.000 1.948 421 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 421 A C 2.576 180.087 177.584 -0.122 0.000 1.177 421 A CA 1.630 53.604 52.037 -0.104 0.000 0.636 421 A CB -0.920 18.043 19.000 -0.061 0.000 0.815 421 A HN 0.389 nan 8.150 nan 0.000 0.449 422 V N -0.599 119.256 119.914 -0.098 0.000 2.500 422 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 422 V C 2.421 178.509 176.094 -0.011 0.000 1.039 422 V CA 1.818 64.113 62.300 -0.008 0.000 1.053 422 V CB -0.475 31.227 31.823 -0.201 0.000 0.695 422 V HN 0.780 nan 8.190 nan 0.000 0.463 423 E N 0.796 120.956 120.200 -0.067 0.000 2.150 423 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 423 E C 2.318 178.877 176.600 -0.069 0.000 0.985 423 E CA 1.446 57.843 56.400 -0.005 0.000 0.814 423 E CB -0.056 29.658 29.700 0.022 0.000 0.752 423 E HN 0.659 nan 8.360 nan 0.000 0.466 424 S N 0.266 115.893 115.700 -0.121 0.000 2.371 424 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 424 S C 1.781 176.238 174.600 -0.239 0.000 1.029 424 S CA 0.993 59.100 58.200 -0.155 0.000 0.978 424 S CB -0.403 62.711 63.200 -0.144 0.000 0.833 424 S HN 0.296 nan 8.310 nan 0.000 0.466 425 N N 1.098 119.562 118.700 -0.394 0.000 2.188 425 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 425 N C 1.823 177.075 175.510 -0.430 0.000 1.018 425 N CA 1.336 54.015 53.050 -0.618 0.000 0.858 425 N CB -0.379 37.247 38.487 -1.435 0.000 0.989 425 N HN 0.265 nan 8.380 nan 0.000 0.426 426 V N 2.209 121.983 119.914 -0.233 0.000 2.255 426 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 426 V C 2.492 178.502 176.094 -0.139 0.000 1.051 426 V CA 1.378 63.624 62.300 -0.089 0.000 1.018 426 V CB -0.474 31.350 31.823 0.003 0.000 0.641 426 V HN 0.246 nan 8.190 nan 0.000 0.445 427 L N -0.449 120.696 121.223 -0.130 0.000 2.042 427 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 427 L C 2.742 179.558 176.870 -0.089 0.000 1.076 427 L CA 2.188 56.956 54.840 -0.121 0.000 0.749 427 L CB -0.463 41.517 42.059 -0.131 0.000 0.893 427 L HN 0.314 nan 8.230 nan 0.000 0.432 428 R N 0.065 120.477 120.500 -0.146 0.000 2.097 428 R HA -0.240 4.100 4.340 -0.000 0.000 0.236 428 R C 2.316 178.523 176.300 -0.155 0.000 1.135 428 R CA 1.961 57.976 56.100 -0.142 0.000 0.934 428 R CB -0.507 29.676 30.300 -0.195 0.000 0.846 428 R HN 0.286 nan 8.270 nan 0.000 0.431 429 L N 0.155 121.222 121.223 -0.261 0.000 2.012 429 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 429 L C 2.947 179.627 176.870 -0.316 0.000 1.073 429 L CA 1.831 56.413 54.840 -0.430 0.000 0.748 429 L CB -0.796 40.832 42.059 -0.718 0.000 0.891 429 L HN 0.497 nan 8.230 nan 0.000 0.431 430 H N 0.202 119.101 119.070 -0.285 0.000 2.387 430 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 430 H C 1.912 177.218 175.328 -0.038 0.000 1.099 430 H CA 1.640 57.609 56.048 -0.132 0.000 1.315 430 H CB -0.299 29.410 29.762 -0.088 0.000 1.380 430 H HN 0.346 nan 8.280 nan 0.000 0.513 431 G N 1.491 110.394 108.800 0.171 0.000 2.574 431 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 431 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 431 G C 2.004 176.926 174.900 0.036 0.000 1.173 431 G CA 1.222 46.402 45.100 0.132 0.000 0.772 431 G HN 0.441 nan 8.290 nan 0.000 0.585 432 R N -0.157 120.347 120.500 0.007 0.000 2.133 432 R HA -0.078 4.262 4.340 -0.000 0.000 0.247 432 R C 2.622 178.967 176.300 0.076 0.000 1.151 432 R CA 1.214 57.347 56.100 0.055 0.000 0.971 432 R CB -0.584 29.722 30.300 0.009 0.000 0.866 432 R HN 0.379 nan 8.270 nan 0.000 0.447 433 L N 0.445 121.656 121.223 -0.020 0.000 1.937 433 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 433 L C 2.743 179.620 176.870 0.011 0.000 1.077 433 L CA 1.852 56.656 54.840 -0.060 0.000 0.758 433 L CB -0.886 41.019 42.059 -0.257 0.000 0.888 433 L HN 0.303 nan 8.230 nan 0.000 0.433 434 S N -0.072 115.540 115.700 -0.145 0.000 2.389 434 S HA -0.290 4.180 4.470 -0.000 0.000 0.231 434 S C 1.886 176.543 174.600 0.095 0.000 1.052 434 S CA 1.363 59.585 58.200 0.036 0.000 1.053 434 S CB -0.755 62.531 63.200 0.143 0.000 0.886 434 S HN 0.337 nan 8.310 nan 0.000 0.456 435 R N 1.183 121.736 120.500 0.089 0.000 2.377 435 R HA 0.062 4.402 4.340 -0.000 0.000 0.207 435 R C 1.490 177.857 176.300 0.111 0.000 1.075 435 R CA 1.143 57.301 56.100 0.097 0.000 1.035 435 R CB -0.109 30.252 30.300 0.102 0.000 0.857 435 R HN 0.702 nan 8.270 nan 0.000 0.475 436 E N -2.399 117.894 120.200 0.156 0.000 3.001 436 E HA 0.088 4.438 4.350 -0.000 0.000 0.211 436 E C -0.383 176.240 176.600 0.037 0.000 1.026 436 E CA 0.009 56.495 56.400 0.143 0.000 1.614 436 E CB 0.314 30.196 29.700 0.302 0.000 1.672 436 E HN 0.015 nan 8.360 nan 0.000 0.869 437 Y N 0.000 120.317 120.300 0.029 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 437 Y CA 0.000 58.118 58.100 0.029 0.000 1.940 437 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758