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 1cg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGLRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 N N 0.146 118.909 118.700 0.105 0.000 2.106 2 N HA -0.058 4.680 4.740 -0.003 0.000 0.188 2 N C 0.590 176.265 175.510 0.275 0.000 1.029 2 N CA 0.910 54.068 53.050 0.180 0.000 0.848 2 N CB -0.040 38.587 38.487 0.234 0.000 1.007 2 N HN 0.612 nan 8.380 nan 0.000 0.423 3 N N 0.266 119.114 118.700 0.247 0.000 2.485 3 N HA 0.291 5.030 4.740 -0.003 0.000 0.243 3 N C -1.294 174.359 175.510 0.239 0.000 0.987 3 N CA -0.284 52.968 53.050 0.337 0.000 0.940 3 N CB 1.878 40.599 38.487 0.389 0.000 1.122 3 N HN -0.186 nan 8.380 nan 0.000 0.509 4 V N 2.687 122.707 119.914 0.176 0.000 2.483 4 V HA 0.410 4.528 4.120 -0.003 0.000 0.295 4 V C 0.009 176.219 176.094 0.192 0.000 1.035 4 V CA -0.734 61.574 62.300 0.013 0.000 0.896 4 V CB 1.861 33.383 31.823 -0.503 0.000 0.986 4 V HN 0.243 nan 8.190 nan 0.000 0.447 5 V N 5.125 125.135 119.914 0.159 0.000 2.417 5 V HA 0.483 4.601 4.120 -0.003 0.000 0.291 5 V C -0.297 175.884 176.094 0.145 0.000 1.024 5 V CA -0.591 61.819 62.300 0.183 0.000 0.861 5 V CB 1.911 33.745 31.823 0.018 0.000 0.985 5 V HN 0.586 nan 8.190 nan 0.000 0.436 6 V N 6.783 126.811 119.914 0.191 0.000 2.357 6 V HA 0.586 4.705 4.120 -0.003 0.000 0.284 6 V C -0.262 175.943 176.094 0.185 0.000 1.018 6 V CA -0.380 62.011 62.300 0.153 0.000 0.841 6 V CB 1.392 33.288 31.823 0.121 0.000 0.991 6 V HN 0.756 nan 8.190 nan 0.000 0.437 7 L N 2.909 124.219 121.223 0.145 0.000 2.409 7 L HA 0.976 5.314 4.340 -0.003 0.000 0.255 7 L C 0.019 176.951 176.870 0.103 0.000 1.027 7 L CA -0.689 54.238 54.840 0.146 0.000 0.834 7 L CB 2.332 44.492 42.059 0.169 0.000 1.426 7 L HN 0.634 nan 8.230 nan 0.000 0.411 8 G N -0.194 108.657 108.800 0.085 0.000 2.370 8 G HA2 0.401 4.360 3.960 -0.003 0.000 0.272 8 G HA3 0.401 4.360 3.960 -0.003 0.000 0.272 8 G C 0.765 175.675 174.900 0.017 0.000 1.208 8 G CA 0.286 45.415 45.100 0.049 0.000 0.856 8 G HN 0.917 nan 8.290 nan 0.000 0.500 9 T N -0.666 113.893 114.554 0.008 0.000 3.107 9 T HA 0.165 4.513 4.350 -0.003 0.000 0.249 9 T C 1.107 175.710 174.700 -0.161 0.000 1.096 9 T CA 0.498 62.586 62.100 -0.020 0.000 1.012 9 T CB 0.125 69.044 68.868 0.085 0.000 0.977 9 T HN 0.543 nan 8.240 nan 0.000 0.527 10 Q N -0.427 119.247 119.800 -0.210 0.000 3.046 10 Q HA 0.379 4.718 4.340 -0.003 0.000 0.211 10 Q C -0.012 175.688 176.000 -0.500 0.000 1.153 10 Q CA -0.746 54.774 55.803 -0.471 0.000 0.326 10 Q CB 0.732 29.312 28.738 -0.264 0.000 5.660 10 Q HN 0.409 nan 8.270 nan 0.000 0.312 11 W N 1.409 122.636 121.300 -0.120 0.000 1.903 11 W HA 0.514 5.172 4.660 -0.003 0.000 0.349 11 W C 0.029 176.479 176.519 -0.115 0.000 0.814 11 W CA 0.313 57.574 57.345 -0.140 0.000 2.728 11 W CB 0.608 29.921 29.460 -0.245 0.000 1.621 11 W HN 0.776 nan 8.180 nan 0.000 0.644 12 G N 1.733 110.580 108.800 0.078 0.000 2.796 12 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.571 12 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.571 12 G C 0.082 174.986 174.900 0.006 0.000 1.370 12 G CA -0.303 44.816 45.100 0.031 0.000 0.856 12 G HN 0.190 nan 8.290 nan 0.000 0.538 13 D N -0.914 119.468 120.400 -0.029 0.000 2.860 13 D HA -0.166 4.473 4.640 -0.003 0.000 0.229 13 D C 1.285 177.569 176.300 -0.026 0.000 1.169 13 D CA 1.821 55.799 54.000 -0.037 0.000 0.737 13 D CB -0.846 39.933 40.800 -0.036 0.000 1.080 13 D HN 0.763 nan 8.370 nan 0.000 0.424 14 E N -0.181 120.013 120.200 -0.010 0.000 2.274 14 E HA 0.258 4.606 4.350 -0.003 0.000 0.194 14 E C 1.750 178.356 176.600 0.010 0.000 0.996 14 E CA 1.039 57.429 56.400 -0.017 0.000 0.840 14 E CB 0.120 29.820 29.700 0.000 0.000 0.772 14 E HN 0.496 nan 8.360 nan 0.000 0.491 15 G N 0.363 109.185 108.800 0.038 0.000 2.245 15 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.116 15 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.116 15 G C 0.539 175.498 174.900 0.098 0.000 1.054 15 G CA 0.026 45.165 45.100 0.065 0.000 0.728 15 G HN 0.070 nan 8.290 nan 0.000 0.483 16 K N 0.377 120.857 120.400 0.134 0.000 2.025 16 K HA 0.125 4.443 4.320 -0.003 0.000 0.207 16 K C 2.762 179.460 176.600 0.163 0.000 1.049 16 K CA 1.795 58.178 56.287 0.161 0.000 0.933 16 K CB -0.385 32.242 32.500 0.210 0.000 0.714 16 K HN 0.449 nan 8.250 nan 0.000 0.438 17 G N 1.794 110.756 108.800 0.270 0.000 2.586 17 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.218 17 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.218 17 G C 1.436 176.387 174.900 0.085 0.000 1.216 17 G CA 1.529 46.727 45.100 0.162 0.000 0.786 17 G HN 0.344 nan 8.290 nan 0.000 0.583 18 K N 0.023 120.475 120.400 0.088 0.000 2.001 18 K HA -0.155 4.163 4.320 -0.003 0.000 0.214 18 K C 2.494 179.129 176.600 0.057 0.000 1.050 18 K CA 1.835 58.160 56.287 0.064 0.000 0.934 18 K CB -0.324 32.214 32.500 0.063 0.000 0.718 18 K HN 0.237 nan 8.250 nan 0.000 0.443 19 I N 1.505 122.114 120.570 0.065 0.000 2.194 19 I HA -0.238 3.931 4.170 -0.003 0.000 0.246 19 I C 2.532 178.681 176.117 0.054 0.000 1.093 19 I CA 1.059 62.395 61.300 0.059 0.000 1.355 19 I CB -1.213 36.828 38.000 0.067 0.000 1.046 19 I HN 0.103 nan 8.210 nan 0.000 0.413 20 V N 1.321 121.267 119.914 0.054 0.000 2.295 20 V HA -0.308 3.811 4.120 -0.003 0.000 0.246 20 V C 2.384 178.505 176.094 0.045 0.000 1.049 20 V CA 2.277 64.605 62.300 0.047 0.000 1.024 20 V CB -0.810 31.025 31.823 0.021 0.000 0.648 20 V HN 0.395 nan 8.190 nan 0.000 0.447 21 D N -0.150 120.271 120.400 0.034 0.000 2.104 21 D HA -0.230 4.409 4.640 -0.003 0.000 0.194 21 D C 2.053 178.379 176.300 0.044 0.000 0.994 21 D CA 1.788 55.807 54.000 0.032 0.000 0.830 21 D CB -0.136 40.679 40.800 0.026 0.000 0.959 21 D HN 0.297 nan 8.370 nan 0.000 0.452 22 L N 0.270 121.521 121.223 0.045 0.000 1.970 22 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 22 L C 2.179 179.090 176.870 0.068 0.000 1.071 22 L CA 1.700 56.569 54.840 0.048 0.000 0.751 22 L CB -0.625 41.459 42.059 0.041 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 L N -0.431 120.838 121.223 0.077 0.000 2.353 23 L HA -0.146 4.192 4.340 -0.003 0.000 0.220 23 L C 2.169 179.170 176.870 0.219 0.000 1.133 23 L CA 1.313 56.226 54.840 0.121 0.000 0.798 23 L CB -1.191 40.900 42.059 0.054 0.000 0.922 23 L HN 0.541 nan 8.230 nan 0.000 0.445 24 T N -3.885 110.762 114.554 0.155 0.000 3.163 24 T HA -0.142 4.206 4.350 -0.003 0.000 0.260 24 T C 1.484 176.246 174.700 0.103 0.000 1.156 24 T CA 0.584 62.776 62.100 0.154 0.000 1.072 24 T CB -0.083 68.839 68.868 0.089 0.000 0.937 24 T HN 0.388 nan 8.240 nan 0.000 0.528 25 E N 1.798 122.055 120.200 0.094 0.000 2.097 25 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 25 E C 2.020 178.636 176.600 0.028 0.000 1.000 25 E CA 1.104 57.534 56.400 0.050 0.000 0.804 25 E CB -0.011 29.721 29.700 0.055 0.000 0.740 25 E HN 0.547 nan 8.360 nan 0.000 0.454 26 R N -0.325 120.217 120.500 0.070 0.000 2.334 26 R HA 0.283 4.622 4.340 -0.003 0.000 0.216 26 R C 0.025 176.271 176.300 -0.089 0.000 0.905 26 R CA 0.072 56.172 56.100 0.000 0.000 1.064 26 R CB 0.845 31.224 30.300 0.131 0.000 1.046 26 R HN 0.000 nan 8.270 nan 0.000 0.508 27 A N 1.116 123.912 122.820 -0.039 0.000 2.304 27 A HA 0.285 4.603 4.320 -0.003 0.000 0.301 27 A C 0.598 178.123 177.584 -0.098 0.000 1.132 27 A CA -0.565 51.444 52.037 -0.047 0.000 0.819 27 A CB 0.869 19.942 19.000 0.122 0.000 1.094 27 A HN -0.050 nan 8.150 nan 0.000 0.492 28 K N 0.395 120.717 120.400 -0.129 0.000 2.128 28 K HA 0.079 4.398 4.320 -0.003 0.000 0.202 28 K C -0.484 175.831 176.600 -0.475 0.000 1.050 28 K CA 1.428 57.511 56.287 -0.340 0.000 0.966 28 K CB -0.162 32.116 32.500 -0.371 0.000 0.759 28 K HN 0.729 nan 8.250 nan 0.000 0.454 29 Y N -1.159 119.124 120.300 -0.028 0.000 2.570 29 Y HA 0.485 5.034 4.550 -0.002 0.000 0.345 29 Y C -0.516 175.344 175.900 -0.067 0.000 1.014 29 Y CA -1.187 56.883 58.100 -0.050 0.000 1.063 29 Y CB 2.147 40.562 38.460 -0.076 0.000 1.272 29 Y HN -0.353 nan 8.280 nan 0.000 0.477 30 V N 2.847 122.820 119.914 0.098 0.000 2.623 30 V HA 0.748 4.867 4.120 -0.003 0.000 0.304 30 V C -1.750 174.334 176.094 -0.016 0.000 1.054 30 V CA -0.612 61.695 62.300 0.011 0.000 0.882 30 V CB 1.661 33.500 31.823 0.027 0.000 1.002 30 V HN 0.573 nan 8.190 nan 0.000 0.424 31 V N 7.075 126.940 119.914 -0.083 0.000 2.487 31 V HA 0.674 4.792 4.120 -0.003 0.000 0.298 31 V C -0.109 176.099 176.094 0.190 0.000 1.028 31 V CA -0.923 61.391 62.300 0.023 0.000 0.860 31 V CB 1.922 33.711 31.823 -0.056 0.000 0.991 31 V HN 0.778 nan 8.190 nan 0.000 0.427 32 R N 2.903 123.483 120.500 0.134 0.000 2.297 32 R HA 0.351 4.690 4.340 -0.003 0.000 0.308 32 R C -0.203 176.195 176.300 0.163 0.000 1.029 32 R CA -0.212 55.921 56.100 0.055 0.000 0.929 32 R CB 1.054 31.358 30.300 0.006 0.000 1.046 32 R HN 0.930 nan 8.270 nan 0.000 0.461 33 Y N -0.511 119.891 120.300 0.169 0.000 2.527 33 Y HA 0.283 4.832 4.550 -0.003 0.000 0.247 33 Y C -0.391 175.597 175.900 0.146 0.000 1.138 33 Y CA -0.710 57.489 58.100 0.166 0.000 1.228 33 Y CB 0.592 39.163 38.460 0.184 0.000 1.252 33 Y HN 0.431 nan 8.280 nan 0.000 0.531 34 Q N -0.571 119.173 119.800 -0.094 0.000 2.776 34 Q HA 0.619 4.958 4.340 -0.003 0.000 0.289 34 Q C -0.128 175.903 176.000 0.052 0.000 0.912 34 Q CA -0.767 55.069 55.803 0.055 0.000 0.789 34 Q CB 1.081 29.877 28.738 0.097 0.000 1.498 34 Q HN 0.808 nan 8.270 nan 0.000 0.408 35 G N -0.739 108.192 108.800 0.218 0.000 2.632 35 G HA2 0.339 4.297 3.960 -0.003 0.000 0.224 35 G HA3 0.339 4.297 3.960 -0.003 0.000 0.224 35 G C 0.056 175.033 174.900 0.128 0.000 1.341 35 G CA 0.092 45.309 45.100 0.195 0.000 0.880 35 G HN 1.721 nan 8.290 nan 0.000 0.566 36 G N -2.766 106.094 108.800 0.100 0.000 3.111 36 G HA2 0.610 4.568 3.960 -0.003 0.000 0.158 36 G HA3 0.610 4.568 3.960 -0.003 0.000 0.158 36 G C 0.543 175.556 174.900 0.187 0.000 1.161 36 G CA 0.862 46.034 45.100 0.119 0.000 1.025 36 G HN 1.815 nan 8.290 nan 0.000 0.619 37 H N 1.209 120.296 119.070 0.028 0.000 2.567 37 H HA 0.139 4.694 4.556 -0.003 0.000 0.294 37 H C 1.024 176.366 175.328 0.022 0.000 1.050 37 H CA 0.532 56.613 56.048 0.054 0.000 1.168 37 H CB -0.481 29.284 29.762 0.006 0.000 1.422 37 H HN 0.362 nan 8.280 nan 0.000 0.562 38 N N 1.229 119.865 118.700 -0.106 0.000 2.354 38 N HA 0.003 4.741 4.740 -0.003 0.000 0.179 38 N C 0.876 176.393 175.510 0.011 0.000 1.021 38 N CA 0.556 53.538 53.050 -0.114 0.000 0.887 38 N CB -0.328 38.105 38.487 -0.090 0.000 0.974 38 N HN 0.359 nan 8.380 nan 0.000 0.437 39 A N -0.025 122.843 122.820 0.080 0.000 2.425 39 A HA 0.590 4.908 4.320 -0.003 0.000 0.242 39 A C 0.555 178.219 177.584 0.133 0.000 1.077 39 A CA 0.222 52.289 52.037 0.050 0.000 0.781 39 A CB -0.102 18.998 19.000 0.168 0.000 1.020 39 A HN 0.408 nan 8.150 nan 0.000 0.494 40 G N 1.516 110.220 108.800 -0.160 0.000 2.753 40 G HA2 0.556 4.515 3.960 -0.003 0.000 0.282 40 G HA3 0.556 4.515 3.960 -0.003 0.000 0.282 40 G C -0.977 173.710 174.900 -0.355 0.000 1.512 40 G CA -0.437 44.585 45.100 -0.129 0.000 1.076 40 G HN 0.764 nan 8.290 nan 0.000 0.545 41 H N 1.820 120.819 119.070 -0.118 0.000 2.539 41 H HA 0.409 4.963 4.556 -0.002 0.000 0.332 41 H C -0.586 174.697 175.328 -0.075 0.000 1.031 41 H CA -0.375 55.635 56.048 -0.063 0.000 1.206 41 H CB 2.205 31.943 29.762 -0.041 0.000 1.446 41 H HN 0.303 nan 8.280 nan 0.000 0.496 42 T N 5.245 119.836 114.554 0.062 0.000 2.743 42 T HA 0.260 4.609 4.350 -0.003 0.000 0.292 42 T C 0.175 174.908 174.700 0.055 0.000 0.972 42 T CA -0.648 61.476 62.100 0.040 0.000 0.967 42 T CB 0.281 69.171 68.868 0.038 0.000 0.926 42 T HN 0.149 nan 8.240 nan 0.000 0.459 43 L N 4.145 125.393 121.223 0.042 0.000 2.309 43 L HA 0.624 4.962 4.340 -0.003 0.000 0.282 43 L C -0.292 176.600 176.870 0.037 0.000 1.036 43 L CA -0.532 54.331 54.840 0.040 0.000 0.806 43 L CB 1.795 43.871 42.059 0.028 0.000 1.220 43 L HN 0.358 nan 8.230 nan 0.000 0.429 44 V N 4.996 124.935 119.914 0.040 0.000 2.409 44 V HA 0.484 4.602 4.120 -0.003 0.000 0.290 44 V C -0.627 175.488 176.094 0.035 0.000 1.017 44 V CA -0.365 61.960 62.300 0.041 0.000 0.841 44 V CB 1.647 33.504 31.823 0.056 0.000 1.003 44 V HN 0.458 nan 8.190 nan 0.000 0.426 45 I N 4.632 125.219 120.570 0.029 0.000 2.410 45 I HA 0.505 4.674 4.170 -0.003 0.000 0.286 45 I C 0.264 176.395 176.117 0.024 0.000 1.009 45 I CA -0.333 60.981 61.300 0.023 0.000 1.111 45 I CB 1.504 39.514 38.000 0.018 0.000 1.262 45 I HN 0.570 nan 8.210 nan 0.000 0.443 46 N N 5.349 124.063 118.700 0.024 0.000 2.699 46 N HA -0.211 4.528 4.740 -0.003 0.000 0.256 46 N C 1.116 176.644 175.510 0.032 0.000 0.993 46 N CA 1.399 54.465 53.050 0.025 0.000 0.759 46 N CB -1.042 37.457 38.487 0.019 0.000 0.906 46 N HN 1.158 nan 8.380 nan 0.000 0.541 47 G N -0.929 107.896 108.800 0.041 0.000 2.267 47 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.257 47 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.257 47 G C -0.091 174.831 174.900 0.037 0.000 0.998 47 G CA 0.502 45.629 45.100 0.045 0.000 0.620 47 G HN 0.664 nan 8.290 nan 0.000 0.529 48 E N 1.251 121.469 120.200 0.030 0.000 2.003 48 E HA 0.366 4.714 4.350 -0.003 0.000 0.279 48 E C 0.441 177.056 176.600 0.026 0.000 1.132 48 E CA -0.450 55.965 56.400 0.025 0.000 0.888 48 E CB 0.108 29.819 29.700 0.019 0.000 1.056 48 E HN 0.371 nan 8.360 nan 0.000 0.399 49 K N 2.881 123.297 120.400 0.027 0.000 2.350 49 K HA 0.128 4.447 4.320 -0.003 0.000 0.279 49 K C -1.000 175.612 176.600 0.021 0.000 1.027 49 K CA 0.199 56.503 56.287 0.027 0.000 0.969 49 K CB 0.875 33.392 32.500 0.029 0.000 0.954 49 K HN 0.311 nan 8.250 nan 0.000 0.474 50 T N 2.957 117.522 114.554 0.018 0.000 2.881 50 T HA 0.256 4.605 4.350 -0.003 0.000 0.291 50 T C -1.142 173.556 174.700 -0.003 0.000 0.990 50 T CA -0.670 61.436 62.100 0.010 0.000 0.976 50 T CB 1.410 70.284 68.868 0.009 0.000 0.970 50 T HN 0.243 nan 8.240 nan 0.000 0.438 51 V N 5.475 125.376 119.914 -0.022 0.000 2.328 51 V HA 0.441 4.559 4.120 -0.003 0.000 0.278 51 V C -0.126 175.866 176.094 -0.170 0.000 1.021 51 V CA -0.660 61.586 62.300 -0.090 0.000 0.838 51 V CB 0.793 32.563 31.823 -0.089 0.000 0.999 51 V HN 0.719 nan 8.190 nan 0.000 0.447 52 L N 4.775 125.904 121.223 -0.157 0.000 2.344 52 L HA 0.625 4.964 4.340 -0.003 0.000 0.272 52 L C 0.757 177.501 176.870 -0.211 0.000 1.035 52 L CA -0.615 54.158 54.840 -0.112 0.000 0.807 52 L CB 1.444 43.492 42.059 -0.019 0.000 1.237 52 L HN 0.664 nan 8.230 nan 0.000 0.442 53 H N 1.235 120.404 119.070 0.165 0.000 2.074 53 H HA 0.116 4.671 4.556 -0.003 0.000 0.198 53 H C 1.118 176.560 175.328 0.190 0.000 0.938 53 H CA 0.329 56.494 56.048 0.194 0.000 1.125 53 H CB 0.661 30.520 29.762 0.162 0.000 1.195 53 H HN 0.437 nan 8.280 nan 0.000 0.430 54 L N 1.299 122.685 121.223 0.271 0.000 2.298 54 L HA 0.319 4.658 4.340 -0.003 0.000 0.209 54 L C 0.571 177.490 176.870 0.083 0.000 1.084 54 L CA 0.809 55.744 54.840 0.158 0.000 0.816 54 L CB 0.021 42.141 42.059 0.101 0.000 0.967 54 L HN 0.031 nan 8.230 nan 0.000 0.460 55 I N 2.076 122.685 120.570 0.065 0.000 2.496 55 I HA 0.174 4.343 4.170 -0.003 0.000 0.285 55 I C -1.853 174.255 176.117 -0.015 0.000 1.080 55 I CA -1.831 59.484 61.300 0.024 0.000 1.404 55 I CB 0.583 38.596 38.000 0.022 0.000 1.403 55 I HN 0.055 nan 8.210 nan 0.000 0.539 56 P HA 0.003 nan 4.420 nan 0.000 0.266 56 P C 0.146 177.399 177.300 -0.078 0.000 1.193 56 P CA 0.129 63.190 63.100 -0.064 0.000 0.770 56 P CB 0.475 32.163 31.700 -0.020 0.000 0.836 57 S N 1.309 116.931 115.700 -0.130 0.000 2.603 57 S HA -0.002 4.466 4.470 -0.003 0.000 0.229 57 S C 1.777 176.356 174.600 -0.035 0.000 0.972 57 S CA 0.851 58.994 58.200 -0.094 0.000 0.935 57 S CB -0.651 62.470 63.200 -0.132 0.000 0.769 57 S HN 0.727 nan 8.310 nan 0.000 0.536 58 G N 0.709 109.496 108.800 -0.021 0.000 3.042 58 G HA2 0.068 4.027 3.960 -0.003 0.000 0.212 58 G HA3 0.068 4.027 3.960 -0.003 0.000 0.212 58 G C 1.019 175.916 174.900 -0.005 0.000 1.166 58 G CA -0.295 44.805 45.100 -0.001 0.000 0.767 58 G HN 0.475 nan 8.290 nan 0.000 0.546 59 I N 0.734 121.299 120.570 -0.008 0.000 2.530 59 I HA -0.049 4.119 4.170 -0.003 0.000 0.257 59 I C 2.081 178.194 176.117 -0.005 0.000 1.179 59 I CA 0.993 62.290 61.300 -0.005 0.000 1.440 59 I CB 0.131 38.129 38.000 -0.004 0.000 1.087 59 I HN 0.122 nan 8.210 nan 0.000 0.440 60 L N -0.022 121.199 121.223 -0.004 0.000 2.558 60 L HA 0.095 4.433 4.340 -0.003 0.000 0.225 60 L C 0.599 177.466 176.870 -0.005 0.000 1.128 60 L CA 0.117 54.956 54.840 -0.002 0.000 0.868 60 L CB -0.444 41.617 42.059 0.002 0.000 1.006 60 L HN 0.026 nan 8.230 nan 0.000 0.454 61 R N 0.758 121.253 120.500 -0.008 0.000 2.275 61 R HA 0.093 4.432 4.340 -0.003 0.000 0.326 61 R C 0.888 177.172 176.300 -0.027 0.000 0.973 61 R CA -0.255 55.836 56.100 -0.014 0.000 0.854 61 R CB 1.211 31.505 30.300 -0.010 0.000 1.156 61 R HN 0.048 nan 8.270 nan 0.000 0.487 62 E N 2.502 122.685 120.200 -0.028 0.000 2.331 62 E HA -0.271 4.077 4.350 -0.003 0.000 0.199 62 E C 0.737 177.305 176.600 -0.054 0.000 1.008 62 E CA 2.045 58.424 56.400 -0.036 0.000 0.843 62 E CB -0.179 29.503 29.700 -0.031 0.000 0.761 62 E HN 0.718 nan 8.360 nan 0.000 0.507 63 N N -0.116 118.547 118.700 -0.062 0.000 2.467 63 N HA -0.004 4.734 4.740 -0.003 0.000 0.184 63 N C -0.447 174.990 175.510 -0.121 0.000 1.106 63 N CA 0.468 53.464 53.050 -0.090 0.000 0.892 63 N CB 0.426 38.861 38.487 -0.086 0.000 0.969 63 N HN 0.038 nan 8.380 nan 0.000 0.454 64 V N 0.254 120.109 119.914 -0.098 0.000 2.581 64 V HA 0.361 4.480 4.120 -0.003 0.000 0.303 64 V C -0.180 175.856 176.094 -0.097 0.000 1.041 64 V CA -0.955 61.277 62.300 -0.114 0.000 0.907 64 V CB 1.674 33.465 31.823 -0.053 0.000 0.994 64 V HN 0.110 nan 8.190 nan 0.000 0.442 65 T N 2.588 117.064 114.554 -0.129 0.000 2.753 65 T HA 0.320 4.668 4.350 -0.003 0.000 0.297 65 T C 0.179 174.922 174.700 0.072 0.000 0.981 65 T CA -0.246 61.839 62.100 -0.025 0.000 0.956 65 T CB 0.792 69.661 68.868 0.001 0.000 0.936 65 T HN 0.636 nan 8.240 nan 0.000 0.463 66 S N 3.658 119.389 115.700 0.050 0.000 2.489 66 S HA 0.483 4.952 4.470 -0.003 0.000 0.277 66 S C 0.126 174.767 174.600 0.069 0.000 1.230 66 S CA -0.675 57.557 58.200 0.053 0.000 1.053 66 S CB 0.232 63.446 63.200 0.024 0.000 0.955 66 S HN 0.535 nan 8.310 nan 0.000 0.488 67 I N 3.212 123.824 120.570 0.070 0.000 2.474 67 I HA 0.424 4.593 4.170 -0.003 0.000 0.294 67 I C -0.605 175.552 176.117 0.067 0.000 1.005 67 I CA -0.623 60.718 61.300 0.068 0.000 1.113 67 I CB 1.656 39.693 38.000 0.062 0.000 1.289 67 I HN 0.458 nan 8.210 nan 0.000 0.436 68 I N 5.032 125.641 120.570 0.066 0.000 2.306 68 I HA 0.272 4.440 4.170 -0.003 0.000 0.288 68 I C 0.916 177.087 176.117 0.089 0.000 1.036 68 I CA -0.090 61.251 61.300 0.070 0.000 1.221 68 I CB 1.086 39.117 38.000 0.052 0.000 1.385 68 I HN 0.659 nan 8.210 nan 0.000 0.472 69 G N 4.698 113.572 108.800 0.124 0.000 2.569 69 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.249 69 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.249 69 G C 1.110 176.089 174.900 0.132 0.000 1.216 69 G CA -0.506 44.684 45.100 0.150 0.000 0.845 69 G HN 0.798 nan 8.290 nan 0.000 0.568 70 N N 0.706 119.481 118.700 0.124 0.000 2.258 70 N HA -0.157 4.581 4.740 -0.003 0.000 0.187 70 N C 1.971 177.557 175.510 0.127 0.000 1.012 70 N CA 1.523 54.637 53.050 0.107 0.000 0.870 70 N CB -0.451 38.094 38.487 0.096 0.000 0.977 70 N HN 0.535 nan 8.380 nan 0.000 0.434 71 G N 1.135 110.035 108.800 0.168 0.000 2.448 71 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.219 71 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.219 71 G C 0.670 175.700 174.900 0.216 0.000 1.127 71 G CA 0.251 45.477 45.100 0.211 0.000 0.766 71 G HN 0.237 nan 8.290 nan 0.000 0.552 72 V N 1.604 121.603 119.914 0.142 0.000 2.585 72 V HA 0.212 4.331 4.120 -0.003 0.000 0.296 72 V C 0.641 176.729 176.094 -0.011 0.000 1.035 72 V CA -0.654 61.698 62.300 0.087 0.000 1.084 72 V CB 1.214 33.078 31.823 0.067 0.000 0.953 72 V HN 0.248 nan 8.190 nan 0.000 0.483 73 V N 4.911 124.750 119.914 -0.126 0.000 2.385 73 V HA 0.554 4.672 4.120 -0.003 0.000 0.269 73 V C -0.424 175.615 176.094 -0.090 0.000 1.043 73 V CA -0.612 61.536 62.300 -0.254 0.000 0.906 73 V CB 0.989 32.462 31.823 -0.582 0.000 0.995 73 V HN 0.651 nan 8.190 nan 0.000 0.467 74 L N 4.589 125.776 121.223 -0.059 0.000 2.287 74 L HA 0.686 5.024 4.340 -0.003 0.000 0.287 74 L C 0.212 177.059 176.870 -0.039 0.000 1.022 74 L CA -0.060 54.764 54.840 -0.026 0.000 0.814 74 L CB 1.483 43.534 42.059 -0.013 0.000 1.217 74 L HN 0.803 nan 8.230 nan 0.000 0.420 75 S N 6.570 122.220 115.700 -0.083 0.000 2.411 75 S HA 0.486 4.955 4.470 -0.003 0.000 0.294 75 S C -1.728 172.786 174.600 -0.143 0.000 1.115 75 S CA -1.207 56.911 58.200 -0.135 0.000 1.071 75 S CB 0.808 63.807 63.200 -0.335 0.000 0.967 75 S HN 0.675 nan 8.310 nan 0.000 0.488 76 P HA -0.129 nan 4.420 nan 0.000 0.215 76 P C 1.467 178.715 177.300 -0.087 0.000 1.157 76 P CA 1.698 64.756 63.100 -0.070 0.000 0.874 76 P CB 0.043 31.712 31.700 -0.052 0.000 0.790 77 A N -0.037 122.726 122.820 -0.095 0.000 1.892 77 A HA -0.208 4.111 4.320 -0.003 0.000 0.218 77 A C 2.365 179.872 177.584 -0.129 0.000 1.188 77 A CA 2.577 54.559 52.037 -0.093 0.000 0.631 77 A CB -1.715 17.236 19.000 -0.082 0.000 0.822 77 A HN 0.209 nan 8.150 nan 0.000 0.447 78 A N -0.653 122.025 122.820 -0.237 0.000 1.877 78 A HA -0.052 4.267 4.320 -0.003 0.000 0.216 78 A C 2.163 179.652 177.584 -0.159 0.000 1.186 78 A CA 1.845 53.698 52.037 -0.307 0.000 0.620 78 A CB -0.733 17.805 19.000 -0.769 0.000 0.822 78 A HN 0.744 nan 8.150 nan 0.000 0.443 79 L N -0.765 120.378 121.223 -0.133 0.000 1.989 79 L HA -0.206 4.133 4.340 -0.003 0.000 0.211 79 L C 2.419 179.266 176.870 -0.039 0.000 1.071 79 L CA 2.290 57.093 54.840 -0.062 0.000 0.749 79 L CB -0.583 41.447 42.059 -0.049 0.000 0.890 79 L HN 0.321 nan 8.230 nan 0.000 0.431 80 M N -0.329 119.243 119.600 -0.046 0.000 2.082 80 M HA -0.280 4.199 4.480 -0.003 0.000 0.258 80 M C 2.331 178.618 176.300 -0.022 0.000 1.069 80 M CA 1.980 57.262 55.300 -0.031 0.000 1.102 80 M CB -1.391 31.188 32.600 -0.035 0.000 1.336 80 M HN 0.353 nan 8.290 nan 0.000 0.404 81 K N 0.273 120.655 120.400 -0.029 0.000 2.032 81 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 81 K C 1.880 178.485 176.600 0.008 0.000 1.048 81 K CA 1.808 58.087 56.287 -0.012 0.000 0.927 81 K CB -0.014 32.474 32.500 -0.019 0.000 0.712 81 K HN 0.396 nan 8.250 nan 0.000 0.441 82 E N 0.062 120.271 120.200 0.015 0.000 2.047 82 E HA -0.161 4.188 4.350 -0.003 0.000 0.191 82 E C 2.181 178.794 176.600 0.022 0.000 0.987 82 E CA 1.423 57.846 56.400 0.038 0.000 0.799 82 E CB -0.046 29.689 29.700 0.059 0.000 0.752 82 E HN 0.340 nan 8.360 nan 0.000 0.449 83 M N 0.805 120.411 119.600 0.010 0.000 2.073 83 M HA -0.236 4.243 4.480 -0.003 0.000 0.258 83 M C 2.446 178.750 176.300 0.006 0.000 1.070 83 M CA 1.440 56.744 55.300 0.006 0.000 1.103 83 M CB -0.387 32.213 32.600 -0.000 0.000 1.321 83 M HN -0.058 nan 8.290 nan 0.000 0.405 84 K N 0.901 121.304 120.400 0.004 0.000 2.044 84 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 84 K C 1.636 178.241 176.600 0.008 0.000 1.049 84 K CA 1.927 58.216 56.287 0.004 0.000 0.927 84 K CB -0.363 32.138 32.500 0.001 0.000 0.713 84 K HN 0.478 nan 8.250 nan 0.000 0.443 85 E N 0.322 120.530 120.200 0.014 0.000 2.118 85 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 85 E C 2.174 178.783 176.600 0.015 0.000 0.992 85 E CA 1.192 57.603 56.400 0.018 0.000 0.804 85 E CB -0.094 29.623 29.700 0.029 0.000 0.741 85 E HN 0.276 nan 8.360 nan 0.000 0.458 86 L N 0.639 121.870 121.223 0.014 0.000 2.109 86 L HA -0.125 4.214 4.340 -0.003 0.000 0.207 86 L C 2.268 179.142 176.870 0.007 0.000 1.086 86 L CA 0.933 55.780 54.840 0.011 0.000 0.760 86 L CB -0.312 41.753 42.059 0.010 0.000 0.910 86 L HN 0.089 nan 8.230 nan 0.000 0.437 87 E N 0.305 120.508 120.200 0.006 0.000 2.077 87 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 87 E C 1.598 178.200 176.600 0.003 0.000 0.989 87 E CA 1.270 57.671 56.400 0.003 0.000 0.800 87 E CB -0.034 29.668 29.700 0.002 0.000 0.746 87 E HN 0.431 nan 8.360 nan 0.000 0.452 88 D N 0.245 120.648 120.400 0.004 0.000 2.263 88 D HA -0.108 4.530 4.640 -0.003 0.000 0.208 88 D C 1.206 177.508 176.300 0.004 0.000 0.971 88 D CA 0.871 54.874 54.000 0.004 0.000 0.867 88 D CB -0.054 40.749 40.800 0.005 0.000 0.929 88 D HN 0.076 nan 8.370 nan 0.000 0.492 89 R N -0.711 119.792 120.500 0.005 0.000 2.388 89 R HA 0.286 4.625 4.340 -0.003 0.000 0.247 89 R C 1.182 177.484 176.300 0.004 0.000 0.931 89 R CA 0.422 56.525 56.100 0.005 0.000 1.082 89 R CB 0.571 30.876 30.300 0.008 0.000 1.135 89 R HN 0.105 nan 8.270 nan 0.000 0.525 90 G N 1.021 109.822 108.800 0.002 0.000 2.175 90 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.244 90 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.244 90 G C 0.031 174.931 174.900 -0.001 0.000 0.982 90 G CA -0.436 44.664 45.100 0.000 0.000 0.641 90 G HN 0.190 nan 8.290 nan 0.000 0.527 91 I N 3.126 123.697 120.570 0.000 0.000 2.291 91 I HA 0.313 4.482 4.170 -0.003 0.000 0.292 91 I C -1.537 174.579 176.117 -0.001 0.000 1.064 91 I CA -2.310 58.989 61.300 -0.001 0.000 1.269 91 I CB 1.292 39.293 38.000 0.001 0.000 1.418 91 I HN -0.096 nan 8.210 nan 0.000 0.485 92 P HA 0.055 nan 4.420 nan 0.000 0.226 92 P C 1.244 178.543 177.300 -0.002 0.000 1.783 92 P CA 0.001 63.099 63.100 -0.003 0.000 0.980 92 P CB 0.302 31.998 31.700 -0.006 0.000 1.967 93 V N 2.541 122.455 119.914 0.000 0.000 2.236 93 V HA -0.329 3.790 4.120 -0.003 0.000 0.255 93 V C 2.667 178.764 176.094 0.004 0.000 1.068 93 V CA 2.218 64.520 62.300 0.003 0.000 1.044 93 V CB -1.186 30.640 31.823 0.005 0.000 0.653 93 V HN 0.372 nan 8.190 nan 0.000 0.448 94 R N -0.612 119.890 120.500 0.003 0.000 2.211 94 R HA -0.199 4.140 4.340 -0.003 0.000 0.240 94 R C 2.237 178.539 176.300 0.004 0.000 1.144 94 R CA 1.641 57.744 56.100 0.004 0.000 0.992 94 R CB -0.241 30.060 30.300 0.002 0.000 0.869 94 R HN 0.690 nan 8.270 nan 0.000 0.462 95 E N -0.608 119.592 120.200 0.000 0.000 2.216 95 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 95 E C 1.686 178.285 176.600 -0.002 0.000 0.988 95 E CA 0.709 57.108 56.400 -0.002 0.000 0.834 95 E CB 0.251 29.947 29.700 -0.007 0.000 0.772 95 E HN 0.322 nan 8.360 nan 0.000 0.479 96 R N -0.125 120.375 120.500 -0.000 0.000 2.254 96 R HA 0.178 4.516 4.340 -0.003 0.000 0.193 96 R C 0.273 176.583 176.300 0.016 0.000 0.929 96 R CA -0.186 55.914 56.100 0.000 0.000 1.038 96 R CB 0.387 30.683 30.300 -0.007 0.000 1.009 96 R HN -0.024 nan 8.270 nan 0.000 0.512 97 L N 1.797 123.032 121.223 0.019 0.000 2.275 97 L HA 0.400 4.738 4.340 -0.003 0.000 0.288 97 L C -0.889 176.004 176.870 0.038 0.000 1.046 97 L CA -0.159 54.699 54.840 0.029 0.000 0.805 97 L CB 0.865 42.937 42.059 0.022 0.000 1.193 97 L HN -0.066 nan 8.230 nan 0.000 0.426 98 L N 5.414 126.668 121.223 0.052 0.000 2.279 98 L HA 0.727 5.065 4.340 -0.003 0.000 0.262 98 L C -1.257 175.646 176.870 0.057 0.000 1.019 98 L CA -1.172 53.702 54.840 0.057 0.000 0.823 98 L CB 2.090 44.192 42.059 0.072 0.000 1.358 98 L HN 0.599 nan 8.230 nan 0.000 0.432 99 L N -1.797 119.462 121.223 0.060 0.000 2.653 99 L HA 0.500 4.838 4.340 -0.003 0.000 0.257 99 L C -0.510 176.403 176.870 0.072 0.000 0.969 99 L CA -0.487 54.390 54.840 0.062 0.000 0.869 99 L CB 1.559 43.649 42.059 0.052 0.000 1.439 99 L HN 0.346 nan 8.230 nan 0.000 0.414 100 S N 0.157 115.901 115.700 0.072 0.000 2.528 100 S HA 0.200 4.668 4.470 -0.003 0.000 0.277 100 S C 1.081 175.724 174.600 0.072 0.000 1.297 100 S CA 0.276 58.522 58.200 0.078 0.000 1.052 100 S CB 0.524 63.771 63.200 0.078 0.000 0.917 100 S HN 0.923 nan 8.310 nan 0.000 0.492 101 E N 4.098 124.353 120.200 0.091 0.000 2.338 101 E HA -0.070 4.279 4.350 -0.003 0.000 0.197 101 E C 1.464 178.061 176.600 -0.004 0.000 1.007 101 E CA 1.003 57.437 56.400 0.056 0.000 0.849 101 E CB -0.175 29.614 29.700 0.149 0.000 0.774 101 E HN 0.633 nan 8.360 nan 0.000 0.506 102 A N 0.920 123.760 122.820 0.033 0.000 2.208 102 A HA 0.082 4.401 4.320 -0.003 0.000 0.209 102 A C 0.995 178.598 177.584 0.032 0.000 1.161 102 A CA -0.159 51.896 52.037 0.030 0.000 0.782 102 A CB -0.326 18.705 19.000 0.052 0.000 0.816 102 A HN 0.388 nan 8.150 nan 0.000 0.477 103 C N 2.698 122.017 119.300 0.031 0.000 2.633 103 C HA 0.284 4.743 4.460 -0.003 0.000 0.415 103 C C -1.873 173.121 174.990 0.006 0.000 1.393 103 C CA -1.022 58.011 59.018 0.025 0.000 1.700 103 C CB -0.330 27.424 27.740 0.023 0.000 2.541 103 C HN 0.431 nan 8.230 nan 0.000 0.603 104 P HA 0.278 nan 4.420 nan 0.000 0.274 104 P C -0.927 176.356 177.300 -0.027 0.000 1.237 104 P CA -0.003 63.085 63.100 -0.019 0.000 0.793 104 P CB 0.592 32.253 31.700 -0.065 0.000 0.977 105 L N 2.104 123.347 121.223 0.034 0.000 2.309 105 L HA 0.460 4.798 4.340 -0.003 0.000 0.282 105 L C 0.610 177.524 176.870 0.073 0.000 1.036 105 L CA -0.699 54.175 54.840 0.058 0.000 0.806 105 L CB 0.772 42.913 42.059 0.137 0.000 1.220 105 L HN 0.190 nan 8.230 nan 0.000 0.429 106 I N 4.423 125.015 120.570 0.037 0.000 2.306 106 I HA 0.335 4.503 4.170 -0.003 0.000 0.288 106 I C -0.170 176.008 176.117 0.103 0.000 1.036 106 I CA -0.147 61.222 61.300 0.115 0.000 1.221 106 I CB 0.699 38.714 38.000 0.024 0.000 1.385 106 I HN 0.419 nan 8.210 nan 0.000 0.472 107 L N 4.403 125.621 121.223 -0.008 0.000 2.299 107 L HA 0.444 4.783 4.340 -0.003 0.000 0.268 107 L C 1.019 177.616 176.870 -0.454 0.000 1.012 107 L CA -0.875 53.772 54.840 -0.323 0.000 0.816 107 L CB 1.013 42.809 42.059 -0.438 0.000 1.355 107 L HN 0.415 nan 8.230 nan 0.000 0.457 108 D N -0.101 120.134 120.400 -0.276 0.000 2.106 108 D HA -0.237 4.401 4.640 -0.003 0.000 0.191 108 D C 1.883 178.077 176.300 -0.177 0.000 0.997 108 D CA 2.111 56.020 54.000 -0.152 0.000 0.834 108 D CB -0.279 40.505 40.800 -0.025 0.000 0.956 108 D HN 0.628 nan 8.370 nan 0.000 0.448 109 Y N -0.141 120.056 120.300 -0.171 0.000 2.193 109 Y HA -0.215 4.334 4.550 -0.003 0.000 0.285 109 Y C 2.304 178.081 175.900 -0.203 0.000 1.166 109 Y CA 1.621 59.604 58.100 -0.196 0.000 1.181 109 Y CB -1.460 36.861 38.460 -0.232 0.000 0.976 109 Y HN 0.211 nan 8.280 nan 0.000 0.520 110 H N 0.109 118.909 119.070 -0.450 0.000 2.319 110 H HA -0.148 4.407 4.556 -0.003 0.000 0.297 110 H C 2.208 177.438 175.328 -0.164 0.000 1.097 110 H CA 1.774 57.645 56.048 -0.295 0.000 1.285 110 H CB -0.200 29.356 29.762 -0.343 0.000 1.368 110 H HN 0.293 nan 8.280 nan 0.000 0.495 111 V N 0.797 120.691 119.914 -0.032 0.000 2.427 111 V HA -0.237 3.881 4.120 -0.003 0.000 0.248 111 V C 2.619 178.688 176.094 -0.043 0.000 1.051 111 V CA 1.336 63.617 62.300 -0.032 0.000 1.048 111 V CB -0.909 30.898 31.823 -0.026 0.000 0.666 111 V HN 0.555 nan 8.190 nan 0.000 0.456 112 A N 0.364 123.161 122.820 -0.040 0.000 1.865 112 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 112 A C 2.234 179.759 177.584 -0.099 0.000 1.191 112 A CA 2.107 54.117 52.037 -0.044 0.000 0.623 112 A CB -0.633 18.366 19.000 -0.000 0.000 0.826 112 A HN 0.488 nan 8.150 nan 0.000 0.444 113 L N -0.530 120.642 121.223 -0.085 0.000 1.989 113 L HA -0.229 4.110 4.340 -0.003 0.000 0.211 113 L C 2.574 179.364 176.870 -0.134 0.000 1.071 113 L CA 1.830 56.589 54.840 -0.135 0.000 0.749 113 L CB -0.730 41.314 42.059 -0.025 0.000 0.890 113 L HN 0.495 nan 8.230 nan 0.000 0.431 114 D N 0.426 120.786 120.400 -0.066 0.000 2.133 114 D HA -0.218 4.420 4.640 -0.003 0.000 0.195 114 D C 1.712 177.971 176.300 -0.070 0.000 0.997 114 D CA 1.907 55.875 54.000 -0.053 0.000 0.840 114 D CB -0.090 40.685 40.800 -0.042 0.000 0.947 114 D HN 0.474 nan 8.370 nan 0.000 0.452 115 N N 0.078 118.729 118.700 -0.082 0.000 2.106 115 N HA -0.098 4.641 4.740 -0.003 0.000 0.188 115 N C 2.056 177.504 175.510 -0.103 0.000 1.029 115 N CA 1.123 54.129 53.050 -0.073 0.000 0.848 115 N CB -0.148 38.303 38.487 -0.061 0.000 1.007 115 N HN 0.134 nan 8.380 nan 0.000 0.423 116 A N 2.544 125.238 122.820 -0.210 0.000 1.859 116 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 116 A C 2.125 179.593 177.584 -0.194 0.000 1.198 116 A CA 1.368 53.199 52.037 -0.344 0.000 0.629 116 A CB -0.476 17.959 19.000 -0.942 0.000 0.830 116 A HN 0.194 nan 8.150 nan 0.000 0.446 117 R N -0.519 119.872 120.500 -0.182 0.000 2.097 117 R HA -0.208 4.130 4.340 -0.003 0.000 0.236 117 R C 1.988 178.324 176.300 0.061 0.000 1.135 117 R CA 1.700 57.836 56.100 0.060 0.000 0.934 117 R CB -1.063 29.269 30.300 0.053 0.000 0.846 117 R HN 0.589 nan 8.270 nan 0.000 0.431 118 E N 1.214 121.419 120.200 0.010 0.000 2.108 118 E HA -0.249 4.100 4.350 -0.003 0.000 0.203 118 E C 1.893 178.514 176.600 0.035 0.000 1.022 118 E CA 2.020 58.430 56.400 0.016 0.000 0.823 118 E CB -0.147 29.551 29.700 -0.003 0.000 0.744 118 E HN 0.189 nan 8.360 nan 0.000 0.456 119 K N -0.011 120.409 120.400 0.032 0.000 1.991 119 K HA -0.095 4.224 4.320 -0.003 0.000 0.212 119 K C 1.969 178.618 176.600 0.081 0.000 1.049 119 K CA 1.898 58.215 56.287 0.049 0.000 0.932 119 K CB -0.866 31.661 32.500 0.045 0.000 0.717 119 K HN 0.142 nan 8.250 nan 0.000 0.441 120 A N 1.088 123.991 122.820 0.139 0.000 1.958 120 A HA -0.242 4.076 4.320 -0.003 0.000 0.221 120 A C 2.113 179.762 177.584 0.108 0.000 1.178 120 A CA 2.084 54.219 52.037 0.164 0.000 0.642 120 A CB -0.645 18.530 19.000 0.292 0.000 0.816 120 A HN 0.436 nan 8.150 nan 0.000 0.453 121 R N -1.092 119.463 120.500 0.091 0.000 2.237 121 R HA 0.093 4.432 4.340 -0.003 0.000 0.219 121 R C 1.794 178.128 176.300 0.056 0.000 1.080 121 R CA 0.456 56.594 56.100 0.063 0.000 0.995 121 R CB -0.566 29.760 30.300 0.043 0.000 0.875 121 R HN 0.675 nan 8.270 nan 0.000 0.462 122 G N 0.780 109.612 108.800 0.054 0.000 2.665 122 G HA2 -0.489 3.470 3.960 -0.003 0.000 0.326 122 G HA3 -0.489 3.470 3.960 -0.003 0.000 0.326 122 G C 1.034 175.961 174.900 0.045 0.000 1.231 122 G CA 0.968 46.095 45.100 0.044 0.000 0.992 122 G HN 0.421 nan 8.290 nan 0.000 0.549 123 A N 0.798 123.644 122.820 0.043 0.000 1.858 123 A HA 0.060 4.378 4.320 -0.003 0.000 0.216 123 A C 1.988 179.612 177.584 0.066 0.000 1.190 123 A CA 2.849 54.912 52.037 0.044 0.000 0.617 123 A CB -0.551 18.471 19.000 0.036 0.000 0.827 123 A HN 1.423 nan 8.150 nan 0.000 0.443 124 K N 0.534 120.985 120.400 0.084 0.000 3.225 124 K HA 0.496 4.815 4.320 -0.003 0.000 0.282 124 K C 0.105 176.807 176.600 0.170 0.000 1.060 124 K CA 0.254 56.628 56.287 0.146 0.000 1.186 124 K CB -0.507 32.072 32.500 0.131 0.000 1.214 124 K HN 0.265 nan 8.250 nan 0.000 0.428 125 A N 1.333 124.235 122.820 0.137 0.000 2.409 125 A HA 0.214 4.533 4.320 -0.003 0.000 0.262 125 A C 1.073 178.786 177.584 0.215 0.000 1.113 125 A CA -0.658 51.450 52.037 0.117 0.000 0.790 125 A CB -0.063 18.979 19.000 0.070 0.000 1.046 125 A HN 0.559 nan 8.150 nan 0.000 0.496 126 I N 2.145 122.801 120.570 0.144 0.000 2.208 126 I HA -0.147 4.022 4.170 -0.003 0.000 0.245 126 I C 1.702 177.921 176.117 0.171 0.000 1.097 126 I CA 1.702 63.117 61.300 0.191 0.000 1.363 126 I CB -0.343 37.636 38.000 -0.035 0.000 1.051 126 I HN 0.992 nan 8.210 nan 0.000 0.413 127 G N 2.205 111.051 108.800 0.075 0.000 2.414 127 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.256 127 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.256 127 G C 0.209 175.117 174.900 0.013 0.000 1.128 127 G CA 0.092 45.212 45.100 0.033 0.000 0.944 127 G HN 0.465 nan 8.290 nan 0.000 0.500 128 T N -2.130 112.426 114.554 0.003 0.000 2.910 128 T HA 0.541 4.889 4.350 -0.003 0.000 0.293 128 T C 1.899 176.582 174.700 -0.029 0.000 1.015 128 T CA 0.691 62.783 62.100 -0.013 0.000 1.094 128 T CB 1.428 70.285 68.868 -0.019 0.000 0.968 128 T HN 1.313 nan 8.240 nan 0.000 0.521 129 T N -1.379 113.148 114.554 -0.044 0.000 3.118 129 T HA 0.133 4.481 4.350 -0.003 0.000 0.269 129 T C 1.891 176.541 174.700 -0.082 0.000 1.166 129 T CA 0.716 62.777 62.100 -0.064 0.000 1.073 129 T CB -1.194 67.623 68.868 -0.085 0.000 0.884 129 T HN 1.812 nan 8.240 nan 0.000 0.550 130 G N 0.859 109.615 108.800 -0.073 0.000 2.179 130 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.260 130 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.260 130 G C 0.309 175.153 174.900 -0.095 0.000 0.977 130 G CA 0.128 45.185 45.100 -0.070 0.000 0.641 130 G HN 0.687 nan 8.290 nan 0.000 0.533 131 R N 0.017 120.419 120.500 -0.163 0.000 2.574 131 R HA 0.571 4.910 4.340 -0.003 0.000 0.266 131 R C 1.457 177.680 176.300 -0.129 0.000 1.157 131 R CA 0.280 56.241 56.100 -0.231 0.000 1.187 131 R CB 0.175 30.117 30.300 -0.595 0.000 1.179 131 R HN 0.371 nan 8.270 nan 0.000 0.600 132 G N 0.919 109.673 108.800 -0.077 0.000 3.882 132 G HA2 0.114 4.072 3.960 -0.003 0.000 0.283 132 G HA3 0.114 4.072 3.960 -0.003 0.000 0.283 132 G C 0.694 175.519 174.900 -0.125 0.000 1.283 132 G CA -0.276 44.788 45.100 -0.059 0.000 1.402 132 G HN 0.293 nan 8.290 nan 0.000 0.618 133 I N 1.627 122.130 120.570 -0.113 0.000 2.127 133 I HA -0.127 4.041 4.170 -0.003 0.000 0.241 133 I C 2.828 178.933 176.117 -0.019 0.000 1.075 133 I CA 1.620 62.865 61.300 -0.092 0.000 1.334 133 I CB -1.420 36.577 38.000 -0.005 0.000 1.040 133 I HN 0.279 nan 8.210 nan 0.000 0.405 134 G N 2.100 110.919 108.800 0.032 0.000 2.514 134 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 134 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 134 G C -0.419 174.513 174.900 0.053 0.000 1.198 134 G CA 0.878 46.026 45.100 0.081 0.000 0.780 134 G HN 0.308 nan 8.290 nan 0.000 0.565 135 P HA -0.035 nan 4.420 nan 0.000 0.216 135 P C 2.200 179.396 177.300 -0.173 0.000 1.150 135 P CA 1.987 65.092 63.100 0.008 0.000 0.837 135 P CB -0.144 31.602 31.700 0.077 0.000 0.786 136 A N -1.469 121.038 122.820 -0.521 0.000 1.883 136 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 136 A C 2.136 179.538 177.584 -0.303 0.000 1.186 136 A CA 1.541 53.141 52.037 -0.729 0.000 0.624 136 A CB -1.947 16.604 19.000 -0.749 0.000 0.822 136 A HN 0.176 nan 8.150 nan 0.000 0.444 137 Y N 0.320 120.553 120.300 -0.112 0.000 2.181 137 Y HA -0.211 4.338 4.550 -0.003 0.000 0.288 137 Y C 2.608 178.513 175.900 0.007 0.000 1.146 137 Y CA 1.520 59.601 58.100 -0.031 0.000 1.164 137 Y CB -0.144 38.310 38.460 -0.010 0.000 0.982 137 Y HN 0.459 nan 8.280 nan 0.000 0.515 138 E N 0.137 120.440 120.200 0.172 0.000 2.038 138 E HA -0.241 4.107 4.350 -0.003 0.000 0.195 138 E C 1.544 178.235 176.600 0.152 0.000 1.000 138 E CA 1.570 58.063 56.400 0.154 0.000 0.803 138 E CB -0.290 29.509 29.700 0.165 0.000 0.750 138 E HN 0.441 nan 8.360 nan 0.000 0.448 139 D N 0.594 121.094 120.400 0.167 0.000 2.149 139 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 139 D C 1.749 178.124 176.300 0.124 0.000 0.990 139 D CA 1.081 55.200 54.000 0.198 0.000 0.839 139 D CB -0.103 40.881 40.800 0.307 0.000 0.948 139 D HN 0.097 nan 8.370 nan 0.000 0.460 140 K N 0.473 120.933 120.400 0.099 0.000 1.973 140 K HA -0.125 4.194 4.320 -0.003 0.000 0.212 140 K C 2.004 178.657 176.600 0.089 0.000 1.047 140 K CA 1.102 57.444 56.287 0.092 0.000 0.937 140 K CB -0.493 32.083 32.500 0.127 0.000 0.721 140 K HN -0.062 nan 8.250 nan 0.000 0.440 141 V N 1.398 121.373 119.914 0.103 0.000 2.469 141 V HA -0.244 3.874 4.120 -0.003 0.000 0.251 141 V C 2.291 178.417 176.094 0.054 0.000 1.064 141 V CA 2.085 64.431 62.300 0.076 0.000 1.066 141 V CB -0.529 31.341 31.823 0.080 0.000 0.667 141 V HN 0.584 nan 8.190 nan 0.000 0.461 142 A N -0.968 121.888 122.820 0.059 0.000 2.206 142 A HA -0.008 4.311 4.320 -0.003 0.000 0.211 142 A C 1.348 178.935 177.584 0.004 0.000 1.158 142 A CA 0.664 52.718 52.037 0.028 0.000 0.761 142 A CB -0.269 18.751 19.000 0.033 0.000 0.801 142 A HN 0.597 nan 8.150 nan 0.000 0.473 143 R N -2.099 118.415 120.500 0.022 0.000 3.532 143 R HA -0.201 4.138 4.340 -0.003 0.000 0.284 143 R C 0.903 177.197 176.300 -0.009 0.000 1.140 143 R CA 1.351 57.457 56.100 0.010 0.000 0.768 143 R CB -2.266 28.033 30.300 -0.002 0.000 1.252 143 R HN 0.830 nan 8.270 nan 0.000 0.454 144 R N -1.564 118.938 120.500 0.004 0.000 2.469 144 R HA 0.226 4.564 4.340 -0.003 0.000 0.250 144 R C 0.835 177.170 176.300 0.057 0.000 0.909 144 R CA 0.315 56.405 56.100 -0.017 0.000 1.050 144 R CB 0.618 30.860 30.300 -0.097 0.000 1.256 144 R HN 0.113 nan 8.270 nan 0.000 0.550 145 G N 1.701 110.565 108.800 0.107 0.000 2.569 145 G HA2 0.366 4.324 3.960 -0.003 0.000 0.249 145 G HA3 0.366 4.324 3.960 -0.003 0.000 0.249 145 G C -0.394 174.572 174.900 0.109 0.000 1.216 145 G CA -0.549 44.650 45.100 0.165 0.000 0.845 145 G HN -0.041 nan 8.290 nan 0.000 0.568 146 L N 0.572 121.880 121.223 0.142 0.000 2.357 146 L HA 0.520 4.858 4.340 -0.003 0.000 0.273 146 L C 0.877 177.821 176.870 0.123 0.000 1.080 146 L CA -0.127 54.784 54.840 0.117 0.000 0.803 146 L CB 1.159 43.304 42.059 0.144 0.000 1.174 146 L HN 0.596 nan 8.230 nan 0.000 0.443 147 R N 1.006 121.562 120.500 0.093 0.000 2.919 147 R HA 0.490 4.828 4.340 -0.003 0.000 0.260 147 R C 0.959 177.261 176.300 0.003 0.000 1.067 147 R CA -0.958 55.162 56.100 0.034 0.000 1.003 147 R CB 1.308 31.602 30.300 -0.010 0.000 1.192 147 R HN 0.230 nan 8.270 nan 0.000 0.488 148 V N 1.007 120.895 119.914 -0.044 0.000 2.231 148 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 148 V C 2.266 178.177 176.094 -0.305 0.000 1.054 148 V CA 2.597 64.843 62.300 -0.090 0.000 1.015 148 V CB -0.909 30.894 31.823 -0.032 0.000 0.638 148 V HN 1.124 nan 8.190 nan 0.000 0.444 149 G N -0.772 107.705 108.800 -0.539 0.000 2.516 149 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.221 149 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.221 149 G C 1.174 175.405 174.900 -1.115 0.000 1.107 149 G CA 0.969 45.156 45.100 -1.521 0.000 0.747 149 G HN 0.559 nan 8.290 nan 0.000 0.567 150 D N 0.194 120.373 120.400 -0.368 0.000 2.310 150 D HA -0.016 4.623 4.640 -0.003 0.000 0.212 150 D C 2.313 178.660 176.300 0.079 0.000 0.965 150 D CA 0.326 54.313 54.000 -0.020 0.000 0.879 150 D CB 0.124 41.073 40.800 0.248 0.000 0.921 150 D HN 0.356 nan 8.370 nan 0.000 0.510 151 L N 0.020 121.168 121.223 -0.125 0.000 2.552 151 L HA 0.034 4.372 4.340 -0.003 0.000 0.227 151 L C 1.850 178.810 176.870 0.151 0.000 1.146 151 L CA 0.102 54.861 54.840 -0.134 0.000 0.858 151 L CB -0.408 41.525 42.059 -0.209 0.000 0.969 151 L HN 0.000 nan 8.230 nan 0.000 0.451 152 F N -0.303 119.658 119.950 0.019 0.000 2.641 152 F HA -0.072 4.453 4.527 -0.002 0.000 0.298 152 F C 0.799 176.619 175.800 0.034 0.000 1.146 152 F CA 0.093 58.106 58.000 0.021 0.000 1.464 152 F CB 0.184 39.204 39.000 0.034 0.000 1.101 152 F HN 0.127 nan 8.300 nan 0.000 0.585 153 D N 0.261 120.801 120.400 0.234 0.000 2.319 153 D HA 0.087 4.725 4.640 -0.003 0.000 0.237 153 D C 0.372 176.774 176.300 0.171 0.000 1.353 153 D CA -0.210 53.893 54.000 0.170 0.000 0.992 153 D CB 0.883 41.782 40.800 0.164 0.000 1.368 153 D HN 0.017 nan 8.370 nan 0.000 0.564 154 K N 1.298 121.773 120.400 0.125 0.000 2.097 154 K HA -0.120 4.199 4.320 -0.003 0.000 0.206 154 K C 1.321 178.034 176.600 0.189 0.000 1.049 154 K CA 1.027 57.391 56.287 0.130 0.000 0.933 154 K CB 0.539 33.074 32.500 0.057 0.000 0.717 154 K HN 0.450 nan 8.250 nan 0.000 0.442 155 E N 0.208 120.493 120.200 0.142 0.000 2.072 155 E HA -0.110 4.239 4.350 -0.003 0.000 0.191 155 E C 2.003 178.687 176.600 0.140 0.000 0.985 155 E CA 1.321 57.800 56.400 0.130 0.000 0.801 155 E CB 0.004 29.759 29.700 0.092 0.000 0.750 155 E HN 0.196 nan 8.360 nan 0.000 0.452 156 T N 0.771 115.407 114.554 0.137 0.000 2.788 156 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 156 T C 1.445 176.228 174.700 0.139 0.000 1.044 156 T CA 0.916 63.085 62.100 0.115 0.000 1.139 156 T CB -0.337 68.597 68.868 0.110 0.000 0.867 156 T HN 0.163 nan 8.240 nan 0.000 0.454 157 F N 2.051 122.036 119.950 0.059 0.000 2.126 157 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 157 F C 2.425 178.281 175.800 0.093 0.000 1.096 157 F CA 1.154 59.190 58.000 0.061 0.000 1.255 157 F CB -0.474 38.554 39.000 0.047 0.000 0.997 157 F HN 0.144 nan 8.300 nan 0.000 0.479 158 A N 0.018 123.011 122.820 0.288 0.000 1.933 158 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 158 A C 2.092 179.787 177.584 0.186 0.000 1.175 158 A CA 1.904 54.104 52.037 0.271 0.000 0.628 158 A CB -0.829 18.332 19.000 0.269 0.000 0.814 158 A HN 0.576 nan 8.150 nan 0.000 0.444 159 E N -0.046 120.209 120.200 0.092 0.000 2.017 159 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 159 E C 2.107 178.690 176.600 -0.029 0.000 0.997 159 E CA 1.584 57.999 56.400 0.024 0.000 0.804 159 E CB -0.231 29.482 29.700 0.021 0.000 0.757 159 E HN 0.607 nan 8.360 nan 0.000 0.448 160 K N 0.635 120.991 120.400 -0.074 0.000 2.032 160 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 160 K C 2.239 178.746 176.600 -0.156 0.000 1.048 160 K CA 1.068 57.277 56.287 -0.130 0.000 0.927 160 K CB -0.279 32.116 32.500 -0.175 0.000 0.712 160 K HN 0.011 nan 8.250 nan 0.000 0.441 161 L N 1.830 122.909 121.223 -0.239 0.000 2.046 161 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 161 L C 2.204 179.170 176.870 0.160 0.000 1.077 161 L CA 1.837 56.606 54.840 -0.120 0.000 0.747 161 L CB -0.402 41.535 42.059 -0.203 0.000 0.896 161 L HN -0.013 nan 8.230 nan 0.000 0.432 162 K N -0.006 120.519 120.400 0.209 0.000 2.032 162 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 162 K C 1.852 178.361 176.600 -0.151 0.000 1.048 162 K CA 1.970 58.119 56.287 -0.230 0.000 0.927 162 K CB -0.254 31.965 32.500 -0.468 0.000 0.712 162 K HN 0.572 nan 8.250 nan 0.000 0.441 163 E N -0.066 120.075 120.200 -0.098 0.000 2.007 163 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 163 E C 2.036 178.596 176.600 -0.067 0.000 0.999 163 E CA 1.538 57.887 56.400 -0.086 0.000 0.811 163 E CB -0.634 29.014 29.700 -0.088 0.000 0.762 163 E HN 0.176 nan 8.360 nan 0.000 0.450 164 V N 1.550 121.420 119.914 -0.074 0.000 2.380 164 V HA -0.293 3.825 4.120 -0.003 0.000 0.251 164 V C 2.187 178.226 176.094 -0.092 0.000 1.063 164 V CA 1.728 63.989 62.300 -0.065 0.000 1.055 164 V CB -0.292 31.526 31.823 -0.007 0.000 0.657 164 V HN 0.296 nan 8.190 nan 0.000 0.455 165 M N -0.243 119.267 119.600 -0.149 0.000 2.123 165 M HA -0.122 4.357 4.480 -0.003 0.000 0.263 165 M C 2.146 178.411 176.300 -0.059 0.000 1.069 165 M CA 2.183 57.366 55.300 -0.195 0.000 1.133 165 M CB -0.727 31.846 32.600 -0.046 0.000 1.356 165 M HN 0.540 nan 8.290 nan 0.000 0.415 166 E N 0.268 120.447 120.200 -0.036 0.000 2.070 166 E HA -0.279 4.070 4.350 -0.003 0.000 0.197 166 E C 2.007 178.630 176.600 0.039 0.000 1.004 166 E CA 1.764 58.165 56.400 0.001 0.000 0.805 166 E CB -1.087 28.602 29.700 -0.018 0.000 0.744 166 E HN 0.524 nan 8.360 nan 0.000 0.451 167 Y N 2.079 122.309 120.300 -0.116 0.000 2.053 167 Y HA -0.314 4.234 4.550 -0.003 0.000 0.277 167 Y C 2.176 178.005 175.900 -0.118 0.000 1.159 167 Y CA 2.382 60.377 58.100 -0.176 0.000 1.125 167 Y CB -0.723 37.543 38.460 -0.323 0.000 0.969 167 Y HN 0.115 nan 8.280 nan 0.000 0.492 168 H N -0.721 118.238 119.070 -0.186 0.000 2.389 168 H HA -0.122 4.433 4.556 -0.003 0.000 0.299 168 H C 2.142 177.422 175.328 -0.080 0.000 1.081 168 H CA 1.181 57.105 56.048 -0.206 0.000 1.345 168 H CB -0.126 29.569 29.762 -0.111 0.000 1.393 168 H HN 0.328 nan 8.280 nan 0.000 0.520 169 N N 0.562 119.305 118.700 0.072 0.000 2.069 169 N HA -0.197 4.541 4.740 -0.003 0.000 0.191 169 N C 1.768 177.334 175.510 0.093 0.000 1.031 169 N CA 1.184 54.279 53.050 0.075 0.000 0.852 169 N CB -0.603 37.915 38.487 0.051 0.000 1.018 169 N HN 0.280 nan 8.380 nan 0.000 0.423 170 F N 2.087 121.997 119.950 -0.065 0.000 2.063 170 F HA -0.302 4.224 4.527 -0.003 0.000 0.298 170 F C 2.763 178.541 175.800 -0.036 0.000 1.109 170 F CA 1.874 59.837 58.000 -0.061 0.000 1.212 170 F CB -0.208 38.731 39.000 -0.101 0.000 0.973 170 F HN 0.136 nan 8.300 nan 0.000 0.480 171 Q N 0.470 120.446 119.800 0.293 0.000 2.084 171 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 171 Q C 2.319 178.516 176.000 0.328 0.000 0.978 171 Q CA 2.030 57.973 55.803 0.234 0.000 0.844 171 Q CB -0.280 28.503 28.738 0.075 0.000 0.898 171 Q HN 0.589 nan 8.270 nan 0.000 0.426 172 L N 0.195 121.591 121.223 0.289 0.000 2.017 172 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 172 L C 2.626 179.616 176.870 0.199 0.000 1.073 172 L CA 1.527 56.539 54.840 0.286 0.000 0.745 172 L CB -0.647 41.495 42.059 0.138 0.000 0.894 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 V N -2.592 117.366 119.914 0.074 0.000 2.446 173 V HA -0.051 4.068 4.120 -0.003 0.000 0.244 173 V C 2.073 178.141 176.094 -0.044 0.000 1.039 173 V CA 1.459 63.760 62.300 0.002 0.000 1.045 173 V CB -0.572 31.220 31.823 -0.052 0.000 0.681 173 V HN 0.368 nan 8.190 nan 0.000 0.459 174 N N -0.494 118.124 118.700 -0.137 0.000 2.207 174 N HA -0.050 4.689 4.740 -0.003 0.000 0.182 174 N C 1.715 177.215 175.510 -0.017 0.000 1.020 174 N CA 2.167 55.113 53.050 -0.174 0.000 0.858 174 N CB -0.448 37.746 38.487 -0.488 0.000 0.991 174 N HN 0.743 nan 8.380 nan 0.000 0.427 175 Y N 0.210 120.455 120.300 -0.093 0.000 2.217 175 Y HA 0.018 4.567 4.550 -0.003 0.000 0.286 175 Y C 1.774 177.598 175.900 -0.126 0.000 1.117 175 Y CA 1.015 59.027 58.100 -0.146 0.000 1.113 175 Y CB -0.607 37.696 38.460 -0.262 0.000 1.053 175 Y HN -0.100 nan 8.280 nan 0.000 0.501 176 Y N 1.049 121.514 120.300 0.276 0.000 2.574 176 Y HA -0.079 4.470 4.550 -0.003 0.000 0.294 176 Y C 0.805 176.720 175.900 0.025 0.000 1.142 176 Y CA 1.201 59.383 58.100 0.137 0.000 1.314 176 Y CB -0.304 38.257 38.460 0.168 0.000 0.991 176 Y HN 0.073 nan 8.280 nan 0.000 0.555 177 K N -0.622 119.860 120.400 0.136 0.000 3.077 177 K HA -0.197 4.122 4.320 -0.003 0.000 0.264 177 K C -0.185 176.458 176.600 0.070 0.000 1.008 177 K CA 0.163 56.482 56.287 0.054 0.000 0.740 177 K CB -1.524 30.979 32.500 0.004 0.000 1.273 177 K HN 0.335 nan 8.250 nan 0.000 0.477 178 A N 1.270 124.152 122.820 0.104 0.000 2.313 178 A HA 0.503 4.821 4.320 -0.003 0.000 0.323 178 A C 0.042 177.653 177.584 0.045 0.000 1.133 178 A CA -0.747 51.331 52.037 0.069 0.000 0.847 178 A CB 0.628 19.669 19.000 0.067 0.000 1.308 178 A HN 0.344 nan 8.150 nan 0.000 0.475 179 E N 0.956 121.173 120.200 0.029 0.000 2.373 179 E HA 0.499 4.847 4.350 -0.003 0.000 0.267 179 E C 0.242 176.861 176.600 0.031 0.000 1.032 179 E CA -0.212 56.202 56.400 0.023 0.000 0.889 179 E CB 0.870 30.580 29.700 0.017 0.000 0.984 179 E HN 0.732 nan 8.360 nan 0.000 0.425 180 A N 3.081 125.920 122.820 0.031 0.000 2.386 180 A HA 0.275 4.593 4.320 -0.003 0.000 0.246 180 A C -0.135 177.479 177.584 0.050 0.000 1.089 180 A CA -0.589 51.473 52.037 0.041 0.000 0.790 180 A CB 0.671 19.691 19.000 0.033 0.000 1.042 180 A HN 0.480 nan 8.150 nan 0.000 0.497 181 V N 1.822 121.777 119.914 0.068 0.000 2.370 181 V HA 0.162 4.280 4.120 -0.003 0.000 0.283 181 V C -0.094 176.056 176.094 0.093 0.000 1.023 181 V CA -0.398 61.952 62.300 0.082 0.000 0.857 181 V CB 1.230 33.125 31.823 0.121 0.000 0.985 181 V HN 0.997 nan 8.190 nan 0.000 0.443 182 D N 3.163 123.612 120.400 0.081 0.000 2.389 182 D HA -0.059 4.579 4.640 -0.003 0.000 0.263 182 D C 0.903 177.277 176.300 0.124 0.000 1.255 182 D CA 0.313 54.371 54.000 0.097 0.000 0.914 182 D CB 0.343 41.185 40.800 0.070 0.000 1.116 182 D HN 0.562 nan 8.370 nan 0.000 0.502 183 Y N 3.861 124.181 120.300 0.033 0.000 2.040 183 Y HA -0.365 4.183 4.550 -0.003 0.000 0.275 183 Y C 2.059 177.992 175.900 0.054 0.000 1.171 183 Y CA 2.298 60.419 58.100 0.035 0.000 1.123 183 Y CB -0.381 38.087 38.460 0.014 0.000 0.963 183 Y HN 0.527 nan 8.280 nan 0.000 0.493 184 Q N 0.854 120.672 119.800 0.030 0.000 2.181 184 Q HA -0.194 4.144 4.340 -0.003 0.000 0.205 184 Q C 2.266 178.210 176.000 -0.094 0.000 0.980 184 Q CA 1.887 57.642 55.803 -0.081 0.000 0.862 184 Q CB -0.344 28.446 28.738 0.087 0.000 0.905 184 Q HN 0.330 nan 8.270 nan 0.000 0.429 185 K N -0.501 119.879 120.400 -0.034 0.000 2.002 185 K HA -0.084 4.235 4.320 -0.003 0.000 0.209 185 K C 1.914 178.489 176.600 -0.042 0.000 1.048 185 K CA 1.430 57.705 56.287 -0.020 0.000 0.930 185 K CB -0.462 32.043 32.500 0.008 0.000 0.714 185 K HN 0.209 nan 8.250 nan 0.000 0.438 186 V N 1.954 121.839 119.914 -0.049 0.000 2.261 186 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 186 V C 2.544 178.602 176.094 -0.059 0.000 1.047 186 V CA 1.650 63.934 62.300 -0.027 0.000 1.015 186 V CB -0.560 31.289 31.823 0.043 0.000 0.642 186 V HN 0.268 nan 8.190 nan 0.000 0.446 187 L N 0.549 121.649 121.223 -0.205 0.000 2.043 187 L HA -0.209 4.130 4.340 -0.003 0.000 0.212 187 L C 2.080 178.912 176.870 -0.063 0.000 1.075 187 L CA 2.119 56.872 54.840 -0.145 0.000 0.752 187 L CB -1.087 40.748 42.059 -0.374 0.000 0.891 187 L HN 0.350 nan 8.230 nan 0.000 0.432 188 D N -0.301 120.054 120.400 -0.074 0.000 2.078 188 D HA -0.181 4.457 4.640 -0.003 0.000 0.193 188 D C 1.834 178.114 176.300 -0.033 0.000 0.990 188 D CA 1.555 55.531 54.000 -0.040 0.000 0.827 188 D CB -0.390 40.392 40.800 -0.029 0.000 0.975 188 D HN 0.352 nan 8.370 nan 0.000 0.451 189 D N 0.065 120.447 120.400 -0.030 0.000 2.172 189 D HA -0.128 4.511 4.640 -0.003 0.000 0.196 189 D C 1.988 178.267 176.300 -0.036 0.000 0.999 189 D CA 1.277 55.261 54.000 -0.027 0.000 0.856 189 D CB -0.483 40.304 40.800 -0.022 0.000 0.934 189 D HN 0.199 nan 8.370 nan 0.000 0.453 190 T N 0.818 115.351 114.554 -0.034 0.000 2.668 190 T HA -0.099 4.250 4.350 -0.003 0.000 0.262 190 T C 1.962 176.595 174.700 -0.112 0.000 1.045 190 T CA 0.901 62.963 62.100 -0.064 0.000 1.152 190 T CB -0.103 68.753 68.868 -0.020 0.000 0.864 190 T HN 0.070 nan 8.240 nan 0.000 0.419 191 M N 1.275 120.814 119.600 -0.102 0.000 2.202 191 M HA -0.030 4.448 4.480 -0.003 0.000 0.262 191 M C 2.724 178.984 176.300 -0.068 0.000 1.063 191 M CA 1.201 56.441 55.300 -0.100 0.000 1.097 191 M CB -1.486 31.080 32.600 -0.057 0.000 1.382 191 M HN 0.326 nan 8.290 nan 0.000 0.413 192 A N 0.268 123.058 122.820 -0.051 0.000 1.902 192 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 192 A C 2.221 179.781 177.584 -0.041 0.000 1.181 192 A CA 2.292 54.307 52.037 -0.037 0.000 0.623 192 A CB -0.928 18.054 19.000 -0.029 0.000 0.818 192 A HN 0.430 nan 8.150 nan 0.000 0.443 193 V N -3.334 116.550 119.914 -0.051 0.000 3.052 193 V HA 0.298 4.417 4.120 -0.003 0.000 0.254 193 V C 2.359 178.420 176.094 -0.056 0.000 1.100 193 V CA 0.914 63.186 62.300 -0.048 0.000 1.112 193 V CB -1.186 30.608 31.823 -0.047 0.000 0.738 193 V HN 0.563 nan 8.190 nan 0.000 0.469 194 A N 1.718 124.486 122.820 -0.086 0.000 1.906 194 A HA -0.435 3.883 4.320 -0.003 0.000 0.222 194 A C 1.769 179.326 177.584 -0.045 0.000 1.282 194 A CA 3.120 55.097 52.037 -0.100 0.000 0.675 194 A CB -1.458 17.454 19.000 -0.147 0.000 0.838 194 A HN 0.614 nan 8.150 nan 0.000 0.469 195 D N -0.512 119.869 120.400 -0.033 0.000 2.116 195 D HA -0.151 4.488 4.640 -0.003 0.000 0.193 195 D C 1.786 178.082 176.300 -0.007 0.000 0.998 195 D CA 1.631 55.623 54.000 -0.013 0.000 0.836 195 D CB -0.265 40.526 40.800 -0.015 0.000 0.951 195 D HN 0.579 nan 8.370 nan 0.000 0.449 196 I N 0.187 120.749 120.570 -0.012 0.000 2.127 196 I HA -0.232 3.937 4.170 -0.003 0.000 0.241 196 I C 2.261 178.379 176.117 0.001 0.000 1.075 196 I CA 0.488 61.783 61.300 -0.007 0.000 1.334 196 I CB -0.221 37.772 38.000 -0.012 0.000 1.040 196 I HN 0.131 nan 8.210 nan 0.000 0.405 197 L N 0.730 121.951 121.223 -0.005 0.000 1.978 197 L HA -0.274 4.065 4.340 -0.003 0.000 0.218 197 L C 2.691 179.584 176.870 0.040 0.000 1.075 197 L CA 2.488 57.331 54.840 0.005 0.000 0.767 197 L CB -1.606 40.442 42.059 -0.018 0.000 0.890 197 L HN 0.314 nan 8.230 nan 0.000 0.434 198 T N -0.553 114.035 114.554 0.056 0.000 2.759 198 T HA -0.165 4.184 4.350 -0.003 0.000 0.269 198 T C 2.033 176.771 174.700 0.065 0.000 1.042 198 T CA 1.585 63.754 62.100 0.115 0.000 1.140 198 T CB -0.319 68.627 68.868 0.131 0.000 0.864 198 T HN 0.616 nan 8.240 nan 0.000 0.455 199 S N 1.870 117.588 115.700 0.029 0.000 2.383 199 S HA -0.112 4.356 4.470 -0.003 0.000 0.229 199 S C 1.950 176.564 174.600 0.023 0.000 1.030 199 S CA 1.143 59.352 58.200 0.014 0.000 1.002 199 S CB -0.674 62.529 63.200 0.005 0.000 0.829 199 S HN 0.475 nan 8.310 nan 0.000 0.467 200 M N 1.551 121.171 119.600 0.033 0.000 2.659 200 M HA 0.199 4.678 4.480 -0.003 0.000 0.243 200 M C -0.070 176.263 176.300 0.054 0.000 1.111 200 M CA -0.050 55.272 55.300 0.038 0.000 1.070 200 M CB -0.072 32.548 32.600 0.033 0.000 1.525 200 M HN 0.105 nan 8.290 nan 0.000 0.517 201 V N 0.936 120.893 119.914 0.072 0.000 2.740 201 V HA 0.128 4.246 4.120 -0.003 0.000 0.303 201 V C 0.039 176.175 176.094 0.071 0.000 1.054 201 V CA -0.033 62.325 62.300 0.097 0.000 1.106 201 V CB 1.285 33.212 31.823 0.175 0.000 0.957 201 V HN 0.102 nan 8.190 nan 0.000 0.486 202 V N 3.625 123.585 119.914 0.076 0.000 3.087 202 V HA 0.423 4.541 4.120 -0.003 0.000 0.306 202 V C -0.993 175.139 176.094 0.064 0.000 1.187 202 V CA -0.794 61.541 62.300 0.058 0.000 0.999 202 V CB 2.430 34.283 31.823 0.050 0.000 1.049 202 V HN 0.933 nan 8.190 nan 0.000 0.431 203 D N 3.797 124.228 120.400 0.052 0.000 2.470 203 D HA 0.153 4.791 4.640 -0.003 0.000 0.226 203 D C 1.133 177.454 176.300 0.034 0.000 1.196 203 D CA 0.296 54.327 54.000 0.052 0.000 0.979 203 D CB 1.054 41.879 40.800 0.043 0.000 1.059 203 D HN 0.349 nan 8.370 nan 0.000 0.515 204 V N 3.202 123.141 119.914 0.041 0.000 2.324 204 V HA -0.314 3.804 4.120 -0.003 0.000 0.250 204 V C 2.452 178.558 176.094 0.020 0.000 1.060 204 V CA 2.183 64.498 62.300 0.025 0.000 1.042 204 V CB -0.737 31.118 31.823 0.053 0.000 0.650 204 V HN 0.529 nan 8.190 nan 0.000 0.450 205 S N 0.265 115.989 115.700 0.041 0.000 2.348 205 S HA -0.304 4.165 4.470 -0.003 0.000 0.221 205 S C 1.783 176.396 174.600 0.022 0.000 1.033 205 S CA 1.829 60.056 58.200 0.044 0.000 1.010 205 S CB -0.637 62.593 63.200 0.051 0.000 0.891 205 S HN 0.706 nan 8.310 nan 0.000 0.442 206 D N 1.334 121.744 120.400 0.016 0.000 2.117 206 D HA -0.079 4.559 4.640 -0.003 0.000 0.197 206 D C 1.937 178.225 176.300 -0.021 0.000 0.987 206 D CA 0.962 54.965 54.000 0.005 0.000 0.829 206 D CB -0.258 40.550 40.800 0.012 0.000 0.961 206 D HN 0.342 nan 8.370 nan 0.000 0.460 207 L N -0.015 121.185 121.223 -0.039 0.000 2.012 207 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 207 L C 2.174 178.947 176.870 -0.161 0.000 1.073 207 L CA 1.172 55.957 54.840 -0.092 0.000 0.748 207 L CB -0.224 41.767 42.059 -0.113 0.000 0.891 207 L HN 0.186 nan 8.230 nan 0.000 0.431 208 L N -0.187 120.952 121.223 -0.140 0.000 2.083 208 L HA -0.237 4.102 4.340 -0.003 0.000 0.209 208 L C 2.310 179.150 176.870 -0.050 0.000 1.083 208 L CA 1.490 56.265 54.840 -0.108 0.000 0.752 208 L CB -0.777 41.292 42.059 0.015 0.000 0.899 208 L HN 0.404 nan 8.230 nan 0.000 0.433 209 D N -0.179 120.202 120.400 -0.032 0.000 2.117 209 D HA -0.200 4.439 4.640 -0.003 0.000 0.197 209 D C 2.221 178.481 176.300 -0.068 0.000 0.987 209 D CA 1.418 55.388 54.000 -0.050 0.000 0.829 209 D CB 0.111 40.900 40.800 -0.018 0.000 0.961 209 D HN 0.313 nan 8.370 nan 0.000 0.460 210 Q N 0.055 119.827 119.800 -0.047 0.000 1.993 210 Q HA -0.084 4.255 4.340 -0.003 0.000 0.202 210 Q C 2.385 178.374 176.000 -0.018 0.000 0.984 210 Q CA 1.590 57.375 55.803 -0.029 0.000 0.837 210 Q CB -0.329 28.402 28.738 -0.012 0.000 0.902 210 Q HN 0.323 nan 8.270 nan 0.000 0.423 211 A N 1.658 124.463 122.820 -0.024 0.000 1.884 211 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 211 A C 2.135 179.738 177.584 0.032 0.000 1.197 211 A CA 1.754 53.816 52.037 0.041 0.000 0.637 211 A CB -0.702 18.278 19.000 -0.034 0.000 0.827 211 A HN 0.179 nan 8.150 nan 0.000 0.450 212 R N -0.070 120.419 120.500 -0.019 0.000 2.096 212 R HA -0.186 4.152 4.340 -0.003 0.000 0.240 212 R C 2.148 178.399 176.300 -0.080 0.000 1.139 212 R CA 2.274 58.339 56.100 -0.057 0.000 0.952 212 R CB -0.623 29.567 30.300 -0.183 0.000 0.854 212 R HN 0.783 nan 8.270 nan 0.000 0.436 213 Q N -0.628 119.117 119.800 -0.093 0.000 2.437 213 Q HA -0.068 4.270 4.340 -0.003 0.000 0.210 213 Q C 2.017 178.002 176.000 -0.024 0.000 0.972 213 Q CA 0.900 56.661 55.803 -0.070 0.000 0.903 213 Q CB 0.080 28.779 28.738 -0.065 0.000 0.967 213 Q HN 0.321 nan 8.270 nan 0.000 0.486 214 R N -1.092 119.407 120.500 -0.002 0.000 2.156 214 R HA 0.069 4.407 4.340 -0.003 0.000 0.207 214 R C 1.176 177.487 176.300 0.019 0.000 1.040 214 R CA 0.847 56.953 56.100 0.009 0.000 1.013 214 R CB 0.547 30.859 30.300 0.021 0.000 0.931 214 R HN 0.348 nan 8.270 nan 0.000 0.465 215 G N 1.395 110.223 108.800 0.046 0.000 2.184 215 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.206 215 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.206 215 G C -0.482 174.497 174.900 0.132 0.000 0.995 215 G CA -0.301 44.849 45.100 0.084 0.000 0.651 215 G HN 0.206 nan 8.290 nan 0.000 0.511 216 D N 0.626 121.095 120.400 0.114 0.000 2.525 216 D HA 0.212 4.850 4.640 -0.003 0.000 0.235 216 D C 0.514 176.997 176.300 0.305 0.000 1.137 216 D CA 0.359 54.443 54.000 0.140 0.000 0.868 216 D CB 0.286 41.209 40.800 0.205 0.000 1.180 216 D HN -0.021 nan 8.370 nan 0.000 0.465 217 F N 1.421 121.316 119.950 -0.093 0.000 2.506 217 F HA 0.141 4.667 4.527 -0.002 0.000 0.371 217 F C 0.607 176.418 175.800 0.018 0.000 1.078 217 F CA -0.611 57.268 58.000 -0.202 0.000 1.195 217 F CB 0.393 38.908 39.000 -0.809 0.000 1.099 217 F HN -0.104 nan 8.300 nan 0.000 0.548 218 V N 5.955 126.088 119.914 0.364 0.000 2.588 218 V HA 0.447 4.565 4.120 -0.003 0.000 0.304 218 V C -0.297 175.907 176.094 0.183 0.000 1.042 218 V CA -0.934 61.487 62.300 0.202 0.000 0.877 218 V CB 2.110 33.957 31.823 0.039 0.000 0.996 218 V HN 0.735 nan 8.190 nan 0.000 0.425 219 M N 4.576 124.200 119.600 0.040 0.000 2.311 219 M HA 0.693 5.172 4.480 -0.003 0.000 0.325 219 M C -1.914 174.289 176.300 -0.160 0.000 1.061 219 M CA -0.262 55.072 55.300 0.056 0.000 0.957 219 M CB 1.492 34.186 32.600 0.157 0.000 1.646 219 M HN 0.522 nan 8.290 nan 0.000 0.434 220 F N 2.638 122.683 119.950 0.158 0.000 2.427 220 F HA 0.400 4.926 4.527 -0.002 0.000 0.346 220 F C 0.141 176.125 175.800 0.308 0.000 1.120 220 F CA -0.495 57.648 58.000 0.238 0.000 1.033 220 F CB 1.263 40.328 39.000 0.108 0.000 1.126 220 F HN 0.505 nan 8.300 nan 0.000 0.462 221 E N 2.381 122.831 120.200 0.417 0.000 2.134 221 E HA 0.482 4.830 4.350 -0.003 0.000 0.278 221 E C -0.034 176.625 176.600 0.099 0.000 0.959 221 E CA -0.552 55.975 56.400 0.211 0.000 0.783 221 E CB 1.109 30.825 29.700 0.026 0.000 1.095 221 E HN 0.834 nan 8.360 nan 0.000 0.399 222 G N 2.515 111.408 108.800 0.155 0.000 2.476 222 G HA2 0.545 4.503 3.960 -0.003 0.000 0.269 222 G HA3 0.545 4.503 3.960 -0.003 0.000 0.269 222 G C -0.857 174.050 174.900 0.012 0.000 1.195 222 G CA -0.227 44.871 45.100 -0.003 0.000 0.843 222 G HN 0.573 nan 8.290 nan 0.000 0.545 223 A N 0.689 123.480 122.820 -0.048 0.000 2.355 223 A HA 0.803 5.121 4.320 -0.003 0.000 0.324 223 A C 0.064 177.674 177.584 0.042 0.000 1.117 223 A CA -0.281 51.796 52.037 0.067 0.000 0.785 223 A CB 1.208 20.237 19.000 0.049 0.000 1.254 223 A HN 0.922 nan 8.150 nan 0.000 0.453 224 Q N -1.203 118.618 119.800 0.036 0.000 0.666 224 Q HA -0.033 4.305 4.340 -0.003 0.000 0.322 224 Q C 0.228 176.251 176.000 0.038 0.000 1.073 224 Q CA 1.995 57.817 55.803 0.032 0.000 0.400 224 Q CB -1.227 27.536 28.738 0.041 0.000 5.347 224 Q HN 1.940 nan 8.270 nan 0.000 0.362 225 G N -2.291 106.529 108.800 0.034 0.000 2.642 225 G HA2 0.521 4.480 3.960 -0.003 0.000 0.293 225 G HA3 0.521 4.480 3.960 -0.003 0.000 0.293 225 G C 0.299 175.185 174.900 -0.023 0.000 1.341 225 G CA 0.028 45.128 45.100 0.001 0.000 0.916 225 G HN 0.462 nan 8.290 nan 0.000 0.474 226 T N 0.788 115.309 114.554 -0.055 0.000 2.620 226 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 226 T C 2.251 176.917 174.700 -0.057 0.000 1.044 226 T CA 1.536 63.604 62.100 -0.054 0.000 1.161 226 T CB -0.380 68.439 68.868 -0.082 0.000 0.862 226 T HN 0.257 nan 8.240 nan 0.000 0.438 227 L N 0.461 121.564 121.223 -0.199 0.000 2.622 227 L HA 0.124 4.463 4.340 -0.003 0.000 0.233 227 L C 1.454 178.351 176.870 0.046 0.000 1.156 227 L CA 0.454 55.198 54.840 -0.161 0.000 0.866 227 L CB -0.311 41.428 42.059 -0.534 0.000 0.980 227 L HN 0.287 nan 8.230 nan 0.000 0.448 228 L N -1.387 119.878 121.223 0.069 0.000 2.728 228 L HA 0.149 4.488 4.340 -0.003 0.000 0.238 228 L C 0.684 177.611 176.870 0.096 0.000 1.143 228 L CA -0.207 54.705 54.840 0.120 0.000 0.937 228 L CB 0.077 42.208 42.059 0.119 0.000 1.225 228 L HN 0.121 nan 8.230 nan 0.000 0.507 229 D N 1.153 121.613 120.400 0.100 0.000 2.450 229 D HA -0.070 4.568 4.640 -0.003 0.000 0.247 229 D C 1.223 177.595 176.300 0.120 0.000 1.162 229 D CA -0.015 54.053 54.000 0.112 0.000 0.879 229 D CB 1.513 42.409 40.800 0.161 0.000 1.163 229 D HN 0.015 nan 8.370 nan 0.000 0.472 230 I N 4.193 124.811 120.570 0.080 0.000 2.315 230 I HA -0.269 3.899 4.170 -0.003 0.000 0.251 230 I C 1.488 177.645 176.117 0.067 0.000 1.125 230 I CA 1.671 63.026 61.300 0.092 0.000 1.392 230 I CB 0.016 38.026 38.000 0.015 0.000 1.065 230 I HN 0.462 nan 8.210 nan 0.000 0.424 231 D N -1.529 118.867 120.400 -0.007 0.000 2.369 231 D HA -0.010 4.628 4.640 -0.003 0.000 0.231 231 D C 1.720 177.831 176.300 -0.315 0.000 0.967 231 D CA 0.860 54.728 54.000 -0.220 0.000 0.905 231 D CB -0.035 40.558 40.800 -0.345 0.000 1.044 231 D HN 0.502 nan 8.370 nan 0.000 0.487 232 H N 0.127 119.228 119.070 0.052 0.000 2.592 232 H HA 0.237 4.792 4.556 -0.003 0.000 0.265 232 H C 1.284 176.690 175.328 0.130 0.000 0.955 232 H CA 0.072 56.165 56.048 0.076 0.000 1.175 232 H CB 0.884 30.672 29.762 0.044 0.000 1.433 232 H HN -0.016 nan 8.280 nan 0.000 0.537 233 G N 0.944 109.873 108.800 0.215 0.000 2.563 233 G HA2 0.076 4.035 3.960 -0.003 0.000 0.283 233 G HA3 0.076 4.035 3.960 -0.003 0.000 0.283 233 G C 0.546 175.593 174.900 0.244 0.000 1.309 233 G CA -0.188 45.034 45.100 0.203 0.000 1.022 233 G HN 0.239 nan 8.290 nan 0.000 0.501 234 T N -1.761 112.900 114.554 0.178 0.000 4.492 234 T HA 0.061 4.410 4.350 -0.003 0.000 0.222 234 T C 0.273 175.086 174.700 0.189 0.000 0.836 234 T CA -0.454 61.715 62.100 0.114 0.000 0.900 234 T CB -1.106 67.641 68.868 -0.203 0.000 1.399 234 T HN 0.333 nan 8.240 nan 0.000 0.877 235 Y N 3.549 123.912 120.300 0.106 0.000 2.904 235 Y HA 0.111 4.659 4.550 -0.003 0.000 0.336 235 Y C -1.273 174.648 175.900 0.034 0.000 1.263 235 Y CA -1.484 56.645 58.100 0.048 0.000 1.547 235 Y CB 0.893 39.375 38.460 0.036 0.000 1.272 235 Y HN 0.280 nan 8.280 nan 0.000 0.596 236 P HA -0.027 nan 4.420 nan 0.000 0.257 236 P C -0.924 175.966 177.300 -0.682 0.000 1.281 236 P CA 0.549 62.911 63.100 -1.229 0.000 0.826 236 P CB -0.091 30.902 31.700 -1.179 0.000 1.237 237 Y N 1.685 121.865 120.300 -0.199 0.000 2.735 237 Y HA 0.219 4.768 4.550 -0.003 0.000 0.354 237 Y C 1.237 177.096 175.900 -0.068 0.000 1.288 237 Y CA -0.274 57.750 58.100 -0.126 0.000 1.836 237 Y CB -0.384 38.003 38.460 -0.122 0.000 1.920 237 Y HN -0.100 nan 8.280 nan 0.000 0.438 238 V N -2.872 117.047 119.914 0.009 0.000 3.112 238 V HA 0.650 4.768 4.120 -0.003 0.000 0.310 238 V C -0.253 175.859 176.094 0.031 0.000 1.364 238 V CA -1.049 61.286 62.300 0.058 0.000 1.058 238 V CB 1.781 33.661 31.823 0.094 0.000 1.079 238 V HN 0.125 nan 8.190 nan 0.000 0.463 239 T N -0.535 114.048 114.554 0.048 0.000 2.927 239 T HA 0.408 4.756 4.350 -0.003 0.000 0.281 239 T C 0.852 175.561 174.700 0.016 0.000 0.998 239 T CA 0.381 62.503 62.100 0.037 0.000 1.019 239 T CB 1.406 70.303 68.868 0.048 0.000 1.061 239 T HN 0.913 nan 8.240 nan 0.000 0.518 240 S N 1.633 117.337 115.700 0.008 0.000 2.701 240 S HA 0.168 4.636 4.470 -0.003 0.000 0.220 240 S C 0.556 174.911 174.600 -0.408 0.000 0.954 240 S CA -0.327 57.820 58.200 -0.087 0.000 0.936 240 S CB -0.323 62.907 63.200 0.049 0.000 0.777 240 S HN 0.778 nan 8.310 nan 0.000 0.518 241 S N 0.773 116.272 115.700 -0.335 0.000 2.677 241 S HA 0.499 4.967 4.470 -0.003 0.000 0.304 241 S C -0.863 173.667 174.600 -0.116 0.000 1.108 241 S CA -1.115 56.843 58.200 -0.402 0.000 0.944 241 S CB 0.730 63.745 63.200 -0.308 0.000 1.127 241 S HN 0.164 nan 8.310 nan 0.000 0.511 242 N N 1.328 119.997 118.700 -0.053 0.000 2.415 242 N HA 0.267 5.005 4.740 -0.003 0.000 0.246 242 N C 0.922 176.487 175.510 0.091 0.000 1.078 242 N CA -0.119 52.956 53.050 0.043 0.000 0.942 242 N CB 1.034 39.555 38.487 0.056 0.000 1.140 242 N HN 0.804 nan 8.380 nan 0.000 0.501 243 T N -2.113 112.493 114.554 0.087 0.000 3.148 243 T HA -0.047 4.301 4.350 -0.003 0.000 0.253 243 T C 0.952 175.723 174.700 0.119 0.000 1.134 243 T CA -0.155 62.009 62.100 0.108 0.000 1.051 243 T CB -0.408 68.501 68.868 0.068 0.000 0.959 243 T HN 0.446 nan 8.240 nan 0.000 0.525 244 T N -0.840 113.758 114.554 0.073 0.000 2.904 244 T HA 0.663 5.011 4.350 -0.003 0.000 0.290 244 T C 1.750 176.447 174.700 -0.005 0.000 1.018 244 T CA -0.287 61.815 62.100 0.003 0.000 1.075 244 T CB 1.295 70.109 68.868 -0.090 0.000 0.986 244 T HN 0.166 nan 8.240 nan 0.000 0.523 245 A N 1.787 124.566 122.820 -0.069 0.000 2.104 245 A HA -0.029 4.290 4.320 -0.003 0.000 0.223 245 A C 2.390 179.853 177.584 -0.201 0.000 1.164 245 A CA 1.996 53.944 52.037 -0.149 0.000 0.659 245 A CB -1.650 17.250 19.000 -0.167 0.000 0.808 245 A HN 1.159 nan 8.150 nan 0.000 0.465 246 G N -0.968 107.750 108.800 -0.138 0.000 2.471 246 G HA2 0.086 4.044 3.960 -0.003 0.000 0.219 246 G HA3 0.086 4.044 3.960 -0.003 0.000 0.219 246 G C 1.349 176.187 174.900 -0.102 0.000 1.125 246 G CA 1.066 46.092 45.100 -0.124 0.000 0.775 246 G HN 0.723 nan 8.290 nan 0.000 0.548 247 G N 0.346 109.117 108.800 -0.049 0.000 2.484 247 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.218 247 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.218 247 G C 1.676 176.527 174.900 -0.081 0.000 1.130 247 G CA 0.902 46.034 45.100 0.054 0.000 0.784 247 G HN 0.296 nan 8.290 nan 0.000 0.543 248 V N 1.619 121.216 119.914 -0.528 0.000 2.233 248 V HA -0.207 3.911 4.120 -0.003 0.000 0.247 248 V C 3.316 179.163 176.094 -0.413 0.000 1.050 248 V CA 2.293 64.070 62.300 -0.871 0.000 1.010 248 V CB -0.950 30.215 31.823 -1.097 0.000 0.637 248 V HN 0.453 nan 8.190 nan 0.000 0.444 249 A N 0.470 123.095 122.820 -0.326 0.000 1.898 249 A HA -0.213 4.106 4.320 -0.003 0.000 0.216 249 A C 2.485 180.026 177.584 -0.072 0.000 1.181 249 A CA 2.591 54.517 52.037 -0.185 0.000 0.620 249 A CB -1.019 17.880 19.000 -0.169 0.000 0.819 249 A HN 0.669 nan 8.150 nan 0.000 0.442 250 T N -2.680 111.846 114.554 -0.047 0.000 2.737 250 T HA 0.032 4.380 4.350 -0.003 0.000 0.265 250 T C 1.733 176.474 174.700 0.068 0.000 1.038 250 T CA 1.456 63.565 62.100 0.014 0.000 1.144 250 T CB -0.821 68.061 68.868 0.023 0.000 0.866 250 T HN 0.439 nan 8.240 nan 0.000 0.434 251 G N 0.563 109.432 108.800 0.115 0.000 3.088 251 G HA2 0.251 4.209 3.960 -0.003 0.000 0.212 251 G HA3 0.251 4.209 3.960 -0.003 0.000 0.212 251 G C 1.417 176.445 174.900 0.214 0.000 1.173 251 G CA 0.601 45.819 45.100 0.195 0.000 0.779 251 G HN 0.714 nan 8.290 nan 0.000 0.540 252 S N -2.520 113.276 115.700 0.159 0.000 2.663 252 S HA 0.393 4.862 4.470 -0.003 0.000 0.247 252 S C 1.734 176.414 174.600 0.134 0.000 1.074 252 S CA 1.068 59.388 58.200 0.201 0.000 0.955 252 S CB 0.389 63.778 63.200 0.315 0.000 0.901 252 S HN 1.346 nan 8.310 nan 0.000 0.505 253 G N 1.177 110.026 108.800 0.081 0.000 2.175 253 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.244 253 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.244 253 G C -0.158 174.781 174.900 0.065 0.000 0.982 253 G CA 0.204 45.343 45.100 0.065 0.000 0.641 253 G HN 0.797 nan 8.290 nan 0.000 0.527 254 L N 2.281 123.545 121.223 0.069 0.000 2.380 254 L HA 0.698 5.036 4.340 -0.003 0.000 0.273 254 L C 1.151 178.051 176.870 0.051 0.000 1.138 254 L CA 0.291 55.187 54.840 0.095 0.000 0.832 254 L CB 0.771 42.911 42.059 0.134 0.000 1.124 254 L HN 0.473 nan 8.230 nan 0.000 0.454 255 G N 5.508 114.394 108.800 0.144 0.000 2.380 255 G HA2 0.192 4.151 3.960 -0.003 0.000 0.242 255 G HA3 0.192 4.151 3.960 -0.003 0.000 0.242 255 G C -1.621 173.202 174.900 -0.129 0.000 1.298 255 G CA -0.460 44.651 45.100 0.017 0.000 0.878 255 G HN 0.747 nan 8.290 nan 0.000 0.542 256 P HA -0.195 nan 4.420 nan 0.000 0.217 256 P C 1.465 178.606 177.300 -0.265 0.000 1.151 256 P CA 1.015 63.987 63.100 -0.212 0.000 0.849 256 P CB 0.202 31.797 31.700 -0.175 0.000 0.787 257 R N -1.454 118.801 120.500 -0.408 0.000 2.285 257 R HA -0.092 4.247 4.340 -0.003 0.000 0.213 257 R C 1.347 177.386 176.300 -0.434 0.000 1.068 257 R CA 0.874 56.696 56.100 -0.463 0.000 1.004 257 R CB -0.489 29.472 30.300 -0.565 0.000 0.873 257 R HN 0.346 nan 8.270 nan 0.000 0.467 258 Y N -0.530 119.742 120.300 -0.046 0.000 2.493 258 Y HA 0.151 4.700 4.550 -0.002 0.000 0.275 258 Y C 0.485 176.369 175.900 -0.027 0.000 1.183 258 Y CA -0.724 57.366 58.100 -0.016 0.000 1.258 258 Y CB 0.186 38.653 38.460 0.012 0.000 1.108 258 Y HN -0.280 nan 8.280 nan 0.000 0.521 259 V N 1.742 121.650 119.914 -0.011 0.000 2.488 259 V HA 0.040 4.159 4.120 -0.003 0.000 0.277 259 V C 0.537 176.635 176.094 0.006 0.000 1.046 259 V CA 0.014 62.282 62.300 -0.053 0.000 0.986 259 V CB 1.358 33.081 31.823 -0.168 0.000 0.989 259 V HN 0.305 nan 8.190 nan 0.000 0.475 260 D N 2.588 123.024 120.400 0.061 0.000 2.394 260 D HA 0.083 4.721 4.640 -0.003 0.000 0.226 260 D C -0.236 176.119 176.300 0.092 0.000 0.990 260 D CA 1.016 55.061 54.000 0.075 0.000 0.902 260 D CB 0.784 41.647 40.800 0.104 0.000 1.038 260 D HN 0.529 nan 8.370 nan 0.000 0.499 261 Y N 0.699 120.952 120.300 -0.079 0.000 2.441 261 Y HA 0.357 4.906 4.550 -0.002 0.000 0.334 261 Y C -1.561 174.271 175.900 -0.114 0.000 1.061 261 Y CA -0.818 57.216 58.100 -0.111 0.000 1.032 261 Y CB 1.718 40.091 38.460 -0.146 0.000 1.266 261 Y HN -0.398 nan 8.280 nan 0.000 0.441 262 V N 7.389 127.101 119.914 -0.336 0.000 2.334 262 V HA 0.310 4.428 4.120 -0.003 0.000 0.281 262 V C -0.608 175.300 176.094 -0.309 0.000 1.016 262 V CA -0.797 61.372 62.300 -0.220 0.000 0.832 262 V CB 1.323 33.007 31.823 -0.231 0.000 0.999 262 V HN 0.666 nan 8.190 nan 0.000 0.439 263 L N 4.896 126.110 121.223 -0.016 0.000 2.275 263 L HA 0.728 5.066 4.340 -0.003 0.000 0.288 263 L C 0.489 177.382 176.870 0.037 0.000 1.046 263 L CA 0.137 55.018 54.840 0.067 0.000 0.805 263 L CB 1.256 43.465 42.059 0.249 0.000 1.193 263 L HN 0.743 nan 8.230 nan 0.000 0.426 264 G N 5.997 114.814 108.800 0.029 0.000 2.372 264 G HA2 0.483 4.441 3.960 -0.003 0.000 0.323 264 G HA3 0.483 4.441 3.960 -0.003 0.000 0.323 264 G C -0.418 174.623 174.900 0.236 0.000 1.152 264 G CA -0.565 44.609 45.100 0.123 0.000 0.906 264 G HN 0.439 nan 8.290 nan 0.000 0.460 265 I N 2.179 122.846 120.570 0.160 0.000 2.395 265 I HA 0.306 4.474 4.170 -0.003 0.000 0.289 265 I C -0.325 175.848 176.117 0.093 0.000 1.023 265 I CA -1.056 60.321 61.300 0.129 0.000 1.350 265 I CB 1.157 39.213 38.000 0.093 0.000 1.409 265 I HN 0.186 nan 8.210 nan 0.000 0.507 266 L N 7.001 128.253 121.223 0.049 0.000 2.372 266 L HA 0.356 4.695 4.340 -0.003 0.000 0.274 266 L C 1.026 177.871 176.870 -0.042 0.000 0.988 266 L CA -0.163 54.637 54.840 -0.067 0.000 0.833 266 L CB 1.195 43.082 42.059 -0.287 0.000 1.236 266 L HN 0.581 nan 8.230 nan 0.000 0.410 267 K N 4.124 124.484 120.400 -0.067 0.000 2.574 267 K HA 0.073 4.391 4.320 -0.003 0.000 0.193 267 K C 1.207 177.779 176.600 -0.046 0.000 1.035 267 K CA 0.996 57.209 56.287 -0.124 0.000 0.982 267 K CB 0.082 32.395 32.500 -0.313 0.000 0.795 267 K HN 0.905 nan 8.250 nan 0.000 0.491 268 A N -1.218 121.664 122.820 0.103 0.000 4.159 268 A HA -0.269 4.049 4.320 -0.003 0.000 0.263 268 A C 0.018 177.907 177.584 0.507 0.000 0.889 268 A CA 1.997 54.250 52.037 0.359 0.000 1.227 268 A CB -2.124 17.142 19.000 0.444 0.000 1.051 268 A HN 0.682 nan 8.150 nan 0.000 0.820 269 Y N -3.280 117.177 120.300 0.261 0.000 2.656 269 Y HA 0.751 5.299 4.550 -0.003 0.000 0.334 269 Y C -0.287 175.761 175.900 0.246 0.000 1.179 269 Y CA -0.544 57.721 58.100 0.274 0.000 1.050 269 Y CB 0.388 38.963 38.460 0.191 0.000 1.308 269 Y HN 0.307 nan 8.280 nan 0.000 0.456 270 S N 1.081 117.007 115.700 0.378 0.000 2.593 270 S HA 0.825 5.294 4.470 -0.003 0.000 0.297 270 S C -0.575 174.212 174.600 0.312 0.000 1.112 270 S CA -0.274 58.139 58.200 0.355 0.000 1.043 270 S CB 1.586 65.206 63.200 0.700 0.000 1.054 270 S HN 0.948 nan 8.310 nan 0.000 0.516 271 T N 0.006 114.611 114.554 0.086 0.000 2.883 271 T HA 0.758 5.107 4.350 -0.003 0.000 0.301 271 T C -1.060 173.446 174.700 -0.324 0.000 1.158 271 T CA -1.010 61.059 62.100 -0.050 0.000 1.007 271 T CB 1.549 70.391 68.868 -0.042 0.000 1.186 271 T HN 0.560 nan 8.240 nan 0.000 0.499 272 R N 0.525 120.791 120.500 -0.390 0.000 2.604 272 R HA 0.630 4.969 4.340 -0.003 0.000 0.270 272 R C -1.717 174.414 176.300 -0.281 0.000 1.052 272 R CA -0.886 54.906 56.100 -0.512 0.000 0.902 272 R CB 2.628 32.323 30.300 -1.007 0.000 1.233 272 R HN 0.759 nan 8.270 nan 0.000 0.455 273 V N -0.038 119.752 119.914 -0.207 0.000 2.531 273 V HA 0.962 5.080 4.120 -0.003 0.000 0.301 273 V C 0.171 176.187 176.094 -0.129 0.000 1.034 273 V CA -0.414 61.806 62.300 -0.132 0.000 0.865 273 V CB 1.207 32.984 31.823 -0.075 0.000 0.995 273 V HN 1.050 nan 8.190 nan 0.000 0.424 274 G N 2.474 111.203 108.800 -0.118 0.000 2.515 274 G HA2 0.510 4.469 3.960 -0.003 0.000 0.686 274 G HA3 0.510 4.469 3.960 -0.003 0.000 0.686 274 G C -0.297 174.507 174.900 -0.160 0.000 1.274 274 G CA -0.054 44.991 45.100 -0.091 0.000 0.874 274 G HN 1.827 nan 8.290 nan 0.000 0.631 275 A N -0.526 122.205 122.820 -0.149 0.000 2.327 275 A HA 1.123 5.442 4.320 -0.003 0.000 0.255 275 A C 1.349 178.579 177.584 -0.589 0.000 1.099 275 A CA 1.382 53.190 52.037 -0.381 0.000 0.801 275 A CB 0.500 19.217 19.000 -0.471 0.000 1.062 275 A HN 2.983 nan 8.150 nan 0.000 0.496 276 G N -0.926 107.422 108.800 -0.753 0.000 2.362 276 G HA2 0.312 4.270 3.960 -0.003 0.000 0.656 276 G HA3 0.312 4.270 3.960 -0.003 0.000 0.656 276 G C -3.367 171.300 174.900 -0.389 0.000 1.376 276 G CA -0.634 44.096 45.100 -0.617 0.000 0.971 276 G HN 0.701 nan 8.290 nan 0.000 0.636 277 P HA 0.464 nan 4.420 nan 0.000 0.266 277 P C -0.535 176.663 177.300 -0.170 0.000 1.193 277 P CA 0.289 63.245 63.100 -0.240 0.000 0.770 277 P CB 0.213 31.565 31.700 -0.581 0.000 0.836 278 F N 4.520 124.351 119.950 -0.197 0.000 3.457 278 F HA 0.245 4.771 4.527 -0.003 0.000 0.429 278 F C -2.385 173.418 175.800 0.007 0.000 1.029 278 F CA -2.376 55.501 58.000 -0.205 0.000 1.385 278 F CB 0.156 38.881 39.000 -0.457 0.000 2.701 278 F HN 0.187 nan 8.300 nan 0.000 0.714 279 P HA -0.141 nan 4.420 nan 0.000 0.215 279 P C 1.443 178.784 177.300 0.069 0.000 1.157 279 P CA 2.402 65.568 63.100 0.109 0.000 0.874 279 P CB 0.150 31.846 31.700 -0.006 0.000 0.790 280 T N -3.913 110.717 114.554 0.127 0.000 3.219 280 T HA 0.085 4.434 4.350 -0.003 0.000 0.249 280 T C 0.524 175.046 174.700 -0.296 0.000 1.099 280 T CA -0.351 61.851 62.100 0.170 0.000 0.988 280 T CB -0.763 68.392 68.868 0.478 0.000 0.999 280 T HN 0.138 nan 8.240 nan 0.000 0.550 281 E N 1.055 120.716 120.200 -0.899 0.000 2.442 281 E HA 0.246 4.594 4.350 -0.003 0.000 0.262 281 E C -0.730 175.499 176.600 -0.619 0.000 1.004 281 E CA -0.132 55.509 56.400 -1.266 0.000 0.928 281 E CB 0.376 29.364 29.700 -1.186 0.000 0.937 281 E HN 0.444 nan 8.360 nan 0.000 0.446 282 L N 4.409 125.200 121.223 -0.721 0.000 2.342 282 L HA 0.351 4.690 4.340 -0.003 0.000 0.271 282 L C -0.302 176.189 176.870 -0.632 0.000 1.008 282 L CA -0.647 53.931 54.840 -0.436 0.000 0.818 282 L CB 1.147 42.932 42.059 -0.456 0.000 1.296 282 L HN 0.730 nan 8.230 nan 0.000 0.427 283 F N -1.038 118.821 119.950 -0.152 0.000 2.781 283 F HA 0.117 4.643 4.527 -0.002 0.000 0.322 283 F C 0.535 176.279 175.800 -0.093 0.000 1.108 283 F CA -0.912 57.019 58.000 -0.114 0.000 1.179 283 F CB 0.486 39.432 39.000 -0.090 0.000 1.072 283 F HN 0.469 nan 8.300 nan 0.000 0.545 284 D N -0.345 120.084 120.400 0.049 0.000 2.567 284 D HA 0.118 4.756 4.640 -0.003 0.000 0.275 284 D C 1.228 177.503 176.300 -0.042 0.000 1.195 284 D CA -0.426 53.580 54.000 0.009 0.000 1.087 284 D CB 0.277 41.081 40.800 0.006 0.000 1.165 284 D HN -0.026 nan 8.370 nan 0.000 0.609 285 E N -0.492 119.685 120.200 -0.037 0.000 2.048 285 E HA -0.287 4.061 4.350 -0.003 0.000 0.202 285 E C 1.801 178.365 176.600 -0.059 0.000 1.021 285 E CA 2.182 58.559 56.400 -0.039 0.000 0.825 285 E CB -0.901 28.774 29.700 -0.043 0.000 0.756 285 E HN 0.671 nan 8.360 nan 0.000 0.454 286 T N 0.296 114.777 114.554 -0.121 0.000 2.737 286 T HA -0.162 4.187 4.350 -0.003 0.000 0.269 286 T C 1.920 176.502 174.700 -0.197 0.000 1.040 286 T CA 1.944 63.929 62.100 -0.191 0.000 1.142 286 T CB -0.614 68.072 68.868 -0.304 0.000 0.861 286 T HN 0.342 nan 8.240 nan 0.000 0.456 287 G N 0.443 109.096 108.800 -0.244 0.000 2.480 287 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.216 287 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.216 287 G C 1.488 176.285 174.900 -0.172 0.000 1.200 287 G CA 1.011 45.949 45.100 -0.270 0.000 0.782 287 G HN 0.610 nan 8.290 nan 0.000 0.554 288 E N -0.525 119.613 120.200 -0.104 0.000 2.086 288 E HA -0.206 4.142 4.350 -0.003 0.000 0.200 288 E C 2.078 178.651 176.600 -0.044 0.000 1.012 288 E CA 1.155 57.517 56.400 -0.063 0.000 0.812 288 E CB -0.263 29.426 29.700 -0.020 0.000 0.743 288 E HN 0.440 nan 8.360 nan 0.000 0.453 289 F N 1.358 121.202 119.950 -0.177 0.000 2.025 289 F HA -0.262 4.263 4.527 -0.003 0.000 0.297 289 F C 2.087 177.743 175.800 -0.240 0.000 1.132 289 F CA 1.591 59.481 58.000 -0.183 0.000 1.191 289 F CB -0.409 38.472 39.000 -0.197 0.000 0.963 289 F HN -0.047 nan 8.300 nan 0.000 0.481 290 L N -0.420 120.728 121.223 -0.125 0.000 2.051 290 L HA -0.351 3.987 4.340 -0.003 0.000 0.214 290 L C 2.868 179.498 176.870 -0.399 0.000 1.076 290 L CA 1.641 56.230 54.840 -0.419 0.000 0.758 290 L CB -1.130 40.669 42.059 -0.434 0.000 0.890 290 L HN 0.512 nan 8.230 nan 0.000 0.433 291 C N 0.438 119.573 119.300 -0.274 0.000 2.462 291 C HA -0.164 4.294 4.460 -0.003 0.000 0.278 291 C C 2.868 177.715 174.990 -0.239 0.000 1.253 291 C CA 1.011 59.863 59.018 -0.277 0.000 1.713 291 C CB -0.534 27.029 27.740 -0.295 0.000 2.049 291 C HN 0.431 nan 8.230 nan 0.000 0.477 292 K N -0.035 120.254 120.400 -0.185 0.000 1.991 292 K HA -0.179 4.139 4.320 -0.003 0.000 0.212 292 K C 2.380 178.874 176.600 -0.177 0.000 1.049 292 K CA 1.693 57.920 56.287 -0.100 0.000 0.932 292 K CB -0.380 32.049 32.500 -0.119 0.000 0.717 292 K HN 0.493 nan 8.250 nan 0.000 0.441 293 Q N -0.050 119.506 119.800 -0.406 0.000 2.061 293 Q HA -0.129 4.210 4.340 -0.003 0.000 0.204 293 Q C 2.344 178.216 176.000 -0.214 0.000 0.984 293 Q CA 2.003 57.557 55.803 -0.415 0.000 0.846 293 Q CB -0.665 27.607 28.738 -0.776 0.000 0.902 293 Q HN 0.546 nan 8.270 nan 0.000 0.421 294 G N 0.770 109.453 108.800 -0.195 0.000 2.679 294 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.212 294 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.212 294 G C 0.499 175.434 174.900 0.059 0.000 1.137 294 G CA 0.342 45.450 45.100 0.014 0.000 0.787 294 G HN 0.663 nan 8.290 nan 0.000 0.534 295 N N 0.139 118.866 118.700 0.045 0.000 2.738 295 N HA -0.147 4.591 4.740 -0.003 0.000 0.249 295 N C -0.842 174.785 175.510 0.196 0.000 1.047 295 N CA -0.003 53.177 53.050 0.218 0.000 0.707 295 N CB -0.452 38.138 38.487 0.172 0.000 0.937 295 N HN 0.197 nan 8.380 nan 0.000 0.545 296 E N 1.011 121.111 120.200 -0.166 0.000 1.858 296 E HA 0.137 4.485 4.350 -0.003 0.000 0.267 296 E C -0.825 175.325 176.600 -0.749 0.000 1.215 296 E CA 0.603 56.818 56.400 -0.308 0.000 0.952 296 E CB -0.297 29.260 29.700 -0.238 0.000 1.058 296 E HN 0.276 nan 8.360 nan 0.000 0.407 297 F N -0.443 119.510 119.950 0.005 0.000 2.605 297 F HA 0.283 4.809 4.527 -0.003 0.000 0.320 297 F C 0.983 176.783 175.800 -0.001 0.000 1.159 297 F CA -1.229 56.768 58.000 -0.005 0.000 0.999 297 F CB 1.492 40.487 39.000 -0.008 0.000 1.258 297 F HN 0.269 nan 8.300 nan 0.000 0.464 298 G N 1.306 110.182 108.800 0.126 0.000 2.138 298 G HA2 0.244 4.203 3.960 -0.003 0.000 0.256 298 G HA3 0.244 4.203 3.960 -0.003 0.000 0.256 298 G C 0.891 175.845 174.900 0.089 0.000 1.141 298 G CA 0.272 45.416 45.100 0.074 0.000 0.967 298 G HN 1.058 nan 8.290 nan 0.000 0.435 299 A N 2.663 125.526 122.820 0.072 0.000 2.178 299 A HA 0.045 4.363 4.320 -0.003 0.000 0.218 299 A C 2.136 179.826 177.584 0.176 0.000 1.157 299 A CA 1.900 53.989 52.037 0.086 0.000 0.689 299 A CB 0.050 19.067 19.000 0.028 0.000 0.787 299 A HN 0.572 nan 8.150 nan 0.000 0.465 300 T N -1.991 112.655 114.554 0.153 0.000 3.010 300 T HA 0.159 4.508 4.350 -0.003 0.000 0.257 300 T C 0.827 175.551 174.700 0.039 0.000 1.020 300 T CA 1.080 63.275 62.100 0.159 0.000 0.938 300 T CB 0.465 69.396 68.868 0.105 0.000 1.049 300 T HN 0.429 nan 8.240 nan 0.000 0.522 301 T N -0.687 113.894 114.554 0.045 0.000 3.328 301 T HA 0.391 4.740 4.350 -0.003 0.000 0.297 301 T C 1.600 176.324 174.700 0.040 0.000 0.882 301 T CA 0.200 62.313 62.100 0.022 0.000 0.906 301 T CB 0.602 69.471 68.868 0.002 0.000 1.210 301 T HN 0.323 nan 8.240 nan 0.000 0.631 302 G N 2.762 111.603 108.800 0.068 0.000 3.163 302 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.227 302 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.227 302 G C 0.261 175.250 174.900 0.149 0.000 1.300 302 G CA 0.249 45.403 45.100 0.091 0.000 0.867 302 G HN 0.601 nan 8.290 nan 0.000 0.533 303 L N 2.017 123.299 121.223 0.099 0.000 2.987 303 L HA -0.112 4.226 4.340 -0.003 0.000 0.308 303 L C 1.545 178.503 176.870 0.147 0.000 1.140 303 L CA 0.317 55.218 54.840 0.102 0.000 0.889 303 L CB -0.058 42.025 42.059 0.040 0.000 1.285 303 L HN 0.574 nan 8.230 nan 0.000 0.500 304 R N 4.171 124.810 120.500 0.232 0.000 2.644 304 R HA -0.010 4.328 4.340 -0.003 0.000 0.265 304 R C -0.091 176.144 176.300 -0.108 0.000 0.985 304 R CA 0.300 56.452 56.100 0.086 0.000 1.097 304 R CB 0.421 30.767 30.300 0.075 0.000 0.931 304 R HN 0.579 nan 8.270 nan 0.000 0.419 305 R N 2.784 123.122 120.500 -0.269 0.000 2.604 305 R HA 0.298 4.637 4.340 -0.003 0.000 0.287 305 R C -0.299 175.890 176.300 -0.186 0.000 0.970 305 R CA -0.853 55.134 56.100 -0.188 0.000 0.946 305 R CB 1.452 31.653 30.300 -0.166 0.000 1.127 305 R HN 0.567 nan 8.270 nan 0.000 0.473 306 R N 0.655 121.074 120.500 -0.135 0.000 2.594 306 R HA 0.187 4.525 4.340 -0.003 0.000 0.272 306 R C -0.129 176.181 176.300 0.017 0.000 1.074 306 R CA 0.131 56.172 56.100 -0.099 0.000 1.105 306 R CB 0.656 30.933 30.300 -0.039 0.000 1.008 306 R HN 0.627 nan 8.270 nan 0.000 0.472 307 T N -0.995 113.529 114.554 -0.049 0.000 2.916 307 T HA 0.831 5.180 4.350 -0.003 0.000 0.292 307 T C 0.006 174.625 174.700 -0.135 0.000 1.055 307 T CA -0.912 61.210 62.100 0.037 0.000 1.009 307 T CB 2.373 71.208 68.868 -0.055 0.000 1.118 307 T HN 0.725 nan 8.240 nan 0.000 0.497 308 G N -0.630 108.180 108.800 0.016 0.000 2.550 308 G HA2 0.518 4.477 3.960 -0.003 0.000 0.293 308 G HA3 0.518 4.477 3.960 -0.003 0.000 0.293 308 G C -1.971 172.975 174.900 0.078 0.000 1.402 308 G CA -1.210 43.761 45.100 -0.216 0.000 0.784 308 G HN 0.703 nan 8.290 nan 0.000 0.482 309 W N -0.406 121.030 121.300 0.226 0.000 2.161 309 W HA 0.522 5.180 4.660 -0.003 0.000 0.344 309 W C 0.762 177.518 176.519 0.394 0.000 1.262 309 W CA -0.573 56.959 57.345 0.312 0.000 1.270 309 W CB 0.765 30.418 29.460 0.323 0.000 1.126 309 W HN 0.440 nan 8.180 nan 0.000 0.598 310 L N 2.951 124.568 121.223 0.656 0.000 2.529 310 L HA -0.021 4.317 4.340 -0.003 0.000 0.287 310 L C -0.148 176.971 176.870 0.416 0.000 1.241 310 L CA 0.755 55.864 54.840 0.449 0.000 0.857 310 L CB 0.046 42.315 42.059 0.350 0.000 1.113 310 L HN 0.358 nan 8.230 nan 0.000 0.504 311 D N 2.339 122.934 120.400 0.326 0.000 2.420 311 D HA 0.218 4.857 4.640 -0.003 0.000 0.255 311 D C 0.655 177.041 176.300 0.144 0.000 1.185 311 D CA -0.197 53.981 54.000 0.297 0.000 0.904 311 D CB 1.123 42.191 40.800 0.447 0.000 1.102 311 D HN 0.722 nan 8.370 nan 0.000 0.534 312 T N 1.576 116.177 114.554 0.079 0.000 2.849 312 T HA -0.098 4.251 4.350 -0.003 0.000 0.270 312 T C 1.951 176.636 174.700 -0.026 0.000 1.066 312 T CA 0.990 63.094 62.100 0.007 0.000 1.130 312 T CB 0.235 69.095 68.868 -0.012 0.000 0.864 312 T HN 0.294 nan 8.240 nan 0.000 0.481 313 V N 1.580 121.456 119.914 -0.064 0.000 2.244 313 V HA -0.131 3.987 4.120 -0.003 0.000 0.244 313 V C 2.904 178.929 176.094 -0.116 0.000 1.042 313 V CA 1.707 63.872 62.300 -0.225 0.000 1.006 313 V CB -1.275 30.151 31.823 -0.662 0.000 0.641 313 V HN 0.515 nan 8.190 nan 0.000 0.446 314 A N -0.012 122.834 122.820 0.044 0.000 1.877 314 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 314 A C 2.384 179.966 177.584 -0.003 0.000 1.186 314 A CA 2.177 54.281 52.037 0.112 0.000 0.620 314 A CB -0.819 18.286 19.000 0.174 0.000 0.822 314 A HN 0.332 nan 8.150 nan 0.000 0.443 315 V N 0.010 119.918 119.914 -0.010 0.000 2.332 315 V HA -0.299 3.820 4.120 -0.003 0.000 0.248 315 V C 2.600 178.725 176.094 0.052 0.000 1.055 315 V CA 2.305 64.607 62.300 0.004 0.000 1.038 315 V CB -0.878 30.935 31.823 -0.016 0.000 0.651 315 V HN 0.515 nan 8.190 nan 0.000 0.450 316 R N -0.398 120.114 120.500 0.020 0.000 2.120 316 R HA -0.191 4.147 4.340 -0.003 0.000 0.234 316 R C 2.500 178.792 176.300 -0.014 0.000 1.123 316 R CA 1.521 57.626 56.100 0.008 0.000 0.975 316 R CB -0.300 29.983 30.300 -0.028 0.000 0.866 316 R HN 0.352 nan 8.270 nan 0.000 0.446 317 R N 0.929 121.419 120.500 -0.017 0.000 2.075 317 R HA -0.049 4.290 4.340 -0.003 0.000 0.232 317 R C 1.951 178.237 176.300 -0.022 0.000 1.126 317 R CA 1.767 57.860 56.100 -0.012 0.000 0.963 317 R CB -0.594 29.725 30.300 0.033 0.000 0.858 317 R HN 0.190 nan 8.270 nan 0.000 0.435 318 A N -0.076 122.733 122.820 -0.017 0.000 1.908 318 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 318 A C 2.334 179.893 177.584 -0.042 0.000 1.181 318 A CA 1.852 53.872 52.037 -0.028 0.000 0.627 318 A CB -0.849 18.146 19.000 -0.009 0.000 0.818 318 A HN 0.194 nan 8.150 nan 0.000 0.445 319 V N 1.204 121.104 119.914 -0.022 0.000 2.255 319 V HA -0.388 3.731 4.120 -0.003 0.000 0.247 319 V C 2.893 178.920 176.094 -0.113 0.000 1.051 319 V CA 2.528 64.775 62.300 -0.088 0.000 1.018 319 V CB -1.077 30.710 31.823 -0.059 0.000 0.641 319 V HN 0.919 nan 8.190 nan 0.000 0.445 320 Q N -0.311 119.437 119.800 -0.087 0.000 2.049 320 Q HA -0.140 4.198 4.340 -0.003 0.000 0.198 320 Q C 2.272 178.201 176.000 -0.118 0.000 0.971 320 Q CA 1.687 57.432 55.803 -0.096 0.000 0.833 320 Q CB -0.566 28.128 28.738 -0.074 0.000 0.896 320 Q HN 0.516 nan 8.270 nan 0.000 0.434 321 L N 1.233 122.382 121.223 -0.124 0.000 2.043 321 L HA -0.186 4.153 4.340 -0.003 0.000 0.212 321 L C 1.697 178.458 176.870 -0.182 0.000 1.075 321 L CA 1.285 56.014 54.840 -0.186 0.000 0.752 321 L CB -0.426 41.512 42.059 -0.202 0.000 0.891 321 L HN 0.401 nan 8.230 nan 0.000 0.432 322 N N -0.858 117.752 118.700 -0.150 0.000 2.280 322 N HA 0.010 4.749 4.740 -0.003 0.000 0.192 322 N C 0.332 175.739 175.510 -0.172 0.000 1.109 322 N CA 0.462 53.422 53.050 -0.150 0.000 0.855 322 N CB 0.645 39.059 38.487 -0.121 0.000 0.974 322 N HN 0.105 nan 8.380 nan 0.000 0.482 323 S N 0.800 116.396 115.700 -0.173 0.000 3.614 323 S HA -0.168 4.300 4.470 -0.003 0.000 0.360 323 S C 0.257 174.709 174.600 -0.247 0.000 1.023 323 S CA 0.011 58.099 58.200 -0.188 0.000 1.114 323 S CB -1.605 61.491 63.200 -0.175 0.000 0.907 323 S HN 0.278 nan 8.310 nan 0.000 0.470 324 L N 1.093 122.149 121.223 -0.278 0.000 2.605 324 L HA 0.006 4.344 4.340 -0.003 0.000 0.296 324 L C 1.471 178.065 176.870 -0.460 0.000 1.255 324 L CA 1.083 55.686 54.840 -0.396 0.000 0.879 324 L CB 0.181 41.933 42.059 -0.513 0.000 1.124 324 L HN 0.390 nan 8.230 nan 0.000 0.507 325 S N 0.247 115.566 115.700 -0.636 0.000 2.527 325 S HA 0.463 4.931 4.470 -0.003 0.000 0.227 325 S C 0.469 174.693 174.600 -0.627 0.000 1.059 325 S CA 0.433 58.186 58.200 -0.745 0.000 0.919 325 S CB 0.816 63.174 63.200 -1.403 0.000 0.805 325 S HN 0.903 nan 8.310 nan 0.000 0.500 326 G N -0.091 108.339 108.800 -0.617 0.000 2.608 326 G HA2 0.619 4.577 3.960 -0.003 0.000 0.291 326 G HA3 0.619 4.577 3.960 -0.003 0.000 0.291 326 G C -1.792 172.947 174.900 -0.269 0.000 1.425 326 G CA -0.734 44.191 45.100 -0.291 0.000 0.787 326 G HN 0.178 nan 8.290 nan 0.000 0.484 327 F N -1.019 118.940 119.950 0.016 0.000 2.575 327 F HA 0.590 5.115 4.527 -0.003 0.000 0.330 327 F C 0.243 176.073 175.800 0.050 0.000 1.056 327 F CA -0.752 57.260 58.000 0.020 0.000 0.964 327 F CB 2.579 41.585 39.000 0.010 0.000 1.258 327 F HN 0.564 nan 8.300 nan 0.000 0.484 328 C N 4.641 124.118 119.300 0.294 0.000 2.521 328 C HA 0.514 4.973 4.460 -0.003 0.000 0.291 328 C C -0.662 174.406 174.990 0.131 0.000 1.074 328 C CA -0.907 58.214 59.018 0.173 0.000 1.495 328 C CB -1.134 26.686 27.740 0.133 0.000 1.862 328 C HN 0.662 nan 8.230 nan 0.000 0.418 329 L N 6.832 128.123 121.223 0.115 0.000 2.597 329 L HA 0.337 4.675 4.340 -0.003 0.000 0.271 329 L C 0.889 177.823 176.870 0.105 0.000 1.157 329 L CA 1.315 56.208 54.840 0.089 0.000 0.928 329 L CB 0.376 42.499 42.059 0.107 0.000 1.216 329 L HN 0.850 nan 8.230 nan 0.000 0.481 330 T N 1.168 115.779 114.554 0.095 0.000 2.950 330 T HA 0.455 4.804 4.350 -0.003 0.000 0.288 330 T C 0.372 175.160 174.700 0.145 0.000 1.035 330 T CA -0.729 61.432 62.100 0.102 0.000 1.028 330 T CB 1.353 70.264 68.868 0.071 0.000 1.109 330 T HN 0.600 nan 8.240 nan 0.000 0.514 331 K N -0.127 120.377 120.400 0.173 0.000 3.130 331 K HA -0.183 4.135 4.320 -0.003 0.000 0.282 331 K C 0.944 177.741 176.600 0.328 0.000 1.145 331 K CA 0.613 57.057 56.287 0.262 0.000 0.831 331 K CB -1.645 31.048 32.500 0.322 0.000 1.226 331 K HN 0.595 nan 8.250 nan 0.000 0.478 332 L N 2.388 123.785 121.223 0.291 0.000 2.043 332 L HA -0.215 4.124 4.340 -0.003 0.000 0.212 332 L C 2.277 179.374 176.870 0.379 0.000 1.075 332 L CA 2.647 57.698 54.840 0.351 0.000 0.752 332 L CB -0.389 41.838 42.059 0.281 0.000 0.891 332 L HN 0.393 nan 8.230 nan 0.000 0.432 333 D N -1.408 119.181 120.400 0.314 0.000 2.315 333 D HA -0.181 4.458 4.640 -0.003 0.000 0.211 333 D C 1.736 178.204 176.300 0.280 0.000 0.977 333 D CA 1.484 55.684 54.000 0.333 0.000 0.894 333 D CB -0.346 40.681 40.800 0.379 0.000 0.910 333 D HN 0.382 nan 8.370 nan 0.000 0.490 334 V N 0.864 120.918 119.914 0.233 0.000 2.871 334 V HA -0.101 4.017 4.120 -0.003 0.000 0.256 334 V C 2.587 178.708 176.094 0.045 0.000 1.082 334 V CA 0.578 62.925 62.300 0.079 0.000 1.105 334 V CB -0.286 31.561 31.823 0.039 0.000 0.713 334 V HN 0.236 nan 8.190 nan 0.000 0.473 335 L N -0.767 120.513 121.223 0.095 0.000 2.313 335 L HA 0.029 4.368 4.340 -0.003 0.000 0.214 335 L C 0.476 177.218 176.870 -0.214 0.000 1.119 335 L CA 0.218 55.007 54.840 -0.086 0.000 0.809 335 L CB -0.563 41.308 42.059 -0.314 0.000 0.933 335 L HN 0.314 nan 8.230 nan 0.000 0.449 336 D N 1.369 121.768 120.400 -0.002 0.000 2.648 336 D HA 0.105 4.744 4.640 -0.003 0.000 0.229 336 D C 1.289 177.603 176.300 0.023 0.000 1.119 336 D CA 1.508 55.528 54.000 0.033 0.000 0.850 336 D CB 0.579 41.526 40.800 0.245 0.000 1.169 336 D HN 0.353 nan 8.370 nan 0.000 0.489 337 G N 1.382 110.132 108.800 -0.084 0.000 2.175 337 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.244 337 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.244 337 G C 0.314 175.062 174.900 -0.253 0.000 0.982 337 G CA -0.161 44.894 45.100 -0.075 0.000 0.641 337 G HN 0.464 nan 8.290 nan 0.000 0.527 338 L N -0.106 120.885 121.223 -0.386 0.000 2.399 338 L HA 0.519 4.858 4.340 -0.003 0.000 0.266 338 L C 1.708 178.395 176.870 -0.305 0.000 1.114 338 L CA -0.310 54.264 54.840 -0.443 0.000 0.804 338 L CB 1.196 42.988 42.059 -0.445 0.000 1.146 338 L HN 0.108 nan 8.230 nan 0.000 0.451 339 K N 1.532 121.792 120.400 -0.234 0.000 2.062 339 K HA -0.039 4.279 4.320 -0.003 0.000 0.205 339 K C -0.185 176.327 176.600 -0.146 0.000 1.051 339 K CA 1.168 57.364 56.287 -0.153 0.000 0.941 339 K CB 0.351 32.780 32.500 -0.119 0.000 0.719 339 K HN 0.702 nan 8.250 nan 0.000 0.440 340 E N -0.773 119.327 120.200 -0.166 0.000 2.372 340 E HA 0.407 4.755 4.350 -0.003 0.000 0.279 340 E C -1.117 175.342 176.600 -0.235 0.000 0.946 340 E CA -1.150 55.145 56.400 -0.176 0.000 0.769 340 E CB 1.853 31.467 29.700 -0.143 0.000 1.230 340 E HN -0.058 nan 8.360 nan 0.000 0.442 341 V N -0.981 118.757 119.914 -0.294 0.000 3.019 341 V HA 0.835 4.953 4.120 -0.003 0.000 0.317 341 V C -0.725 175.042 176.094 -0.546 0.000 1.094 341 V CA -0.893 61.158 62.300 -0.415 0.000 1.000 341 V CB 1.512 33.155 31.823 -0.301 0.000 1.060 341 V HN 0.946 nan 8.190 nan 0.000 0.443 342 K N 1.955 121.837 120.400 -0.863 0.000 2.546 342 K HA 0.747 5.066 4.320 -0.003 0.000 0.264 342 K C -1.911 174.567 176.600 -0.203 0.000 0.937 342 K CA -0.980 54.949 56.287 -0.597 0.000 0.833 342 K CB 2.361 34.295 32.500 -0.942 0.000 1.378 342 K HN 0.716 nan 8.250 nan 0.000 0.432 343 L N 1.514 122.777 121.223 0.068 0.000 2.341 343 L HA 0.466 4.805 4.340 -0.003 0.000 0.278 343 L C -0.273 176.739 176.870 0.237 0.000 1.005 343 L CA -1.265 53.689 54.840 0.189 0.000 0.818 343 L CB 1.834 43.934 42.059 0.069 0.000 1.259 343 L HN 0.803 nan 8.230 nan 0.000 0.418 344 C N 4.113 123.553 119.300 0.233 0.000 2.619 344 C HA 0.255 4.714 4.460 -0.003 0.000 0.389 344 C C 1.701 176.707 174.990 0.027 0.000 1.314 344 C CA -0.263 58.757 59.018 0.003 0.000 1.678 344 C CB -0.391 27.375 27.740 0.044 0.000 2.398 344 C HN 0.731 nan 8.230 nan 0.000 0.582 345 V N 3.944 123.852 119.914 -0.010 0.000 3.307 345 V HA 0.514 4.633 4.120 -0.003 0.000 0.253 345 V C 0.876 176.939 176.094 -0.052 0.000 1.149 345 V CA 0.983 63.271 62.300 -0.021 0.000 1.112 345 V CB -1.007 30.811 31.823 -0.008 0.000 0.777 345 V HN 1.165 nan 8.190 nan 0.000 0.464 346 A N -1.230 121.569 122.820 -0.035 0.000 2.609 346 A HA 0.799 5.117 4.320 -0.003 0.000 0.291 346 A C -1.834 175.817 177.584 0.112 0.000 1.096 346 A CA -0.537 51.478 52.037 -0.036 0.000 0.684 346 A CB 1.318 20.306 19.000 -0.020 0.000 1.282 346 A HN 0.135 nan 8.150 nan 0.000 0.412 347 Y N 0.266 120.537 120.300 -0.048 0.000 2.360 347 Y HA 0.671 5.219 4.550 -0.003 0.000 0.337 347 Y C 0.527 176.404 175.900 -0.038 0.000 1.039 347 Y CA -1.099 56.974 58.100 -0.044 0.000 1.109 347 Y CB 1.661 40.090 38.460 -0.053 0.000 1.201 347 Y HN 0.749 nan 8.280 nan 0.000 0.458 348 R N 3.585 124.157 120.500 0.119 0.000 2.198 348 R HA 0.377 4.716 4.340 -0.003 0.000 0.339 348 R C -0.758 175.566 176.300 0.041 0.000 1.020 348 R CA -0.350 55.785 56.100 0.058 0.000 0.864 348 R CB 0.093 30.413 30.300 0.034 0.000 1.105 348 R HN 0.456 nan 8.270 nan 0.000 0.463 349 M N 6.352 125.975 119.600 0.039 0.000 2.228 349 M HA 0.237 4.715 4.480 -0.003 0.000 0.326 349 M C -1.313 174.995 176.300 0.014 0.000 1.122 349 M CA -2.708 52.605 55.300 0.021 0.000 1.161 349 M CB 0.488 33.098 32.600 0.017 0.000 1.437 349 M HN 0.447 nan 8.290 nan 0.000 0.465 350 P HA -0.137 nan 4.420 nan 0.000 0.225 350 P C 0.108 177.415 177.300 0.012 0.000 1.148 350 P CA 1.253 64.360 63.100 0.012 0.000 0.779 350 P CB -0.092 31.618 31.700 0.016 0.000 0.780 351 D N -1.700 118.706 120.400 0.011 0.000 2.358 351 D HA 0.171 4.809 4.640 -0.003 0.000 0.224 351 D C 1.424 177.729 176.300 0.009 0.000 1.123 351 D CA 0.095 54.101 54.000 0.009 0.000 0.833 351 D CB -0.606 40.198 40.800 0.008 0.000 0.946 351 D HN 0.228 nan 8.370 nan 0.000 0.505 352 G N 0.683 109.489 108.800 0.010 0.000 2.217 352 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.246 352 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.246 352 G C 0.399 175.305 174.900 0.011 0.000 0.990 352 G CA -0.004 45.103 45.100 0.011 0.000 0.627 352 G HN 0.604 nan 8.290 nan 0.000 0.522 353 R N 1.452 121.958 120.500 0.010 0.000 2.537 353 R HA 0.417 4.756 4.340 -0.003 0.000 0.280 353 R C -0.045 176.264 176.300 0.014 0.000 1.058 353 R CA -0.030 56.075 56.100 0.008 0.000 1.057 353 R CB 0.334 30.636 30.300 0.004 0.000 0.973 353 R HN 0.393 nan 8.270 nan 0.000 0.438 354 E N 3.560 123.766 120.200 0.011 0.000 2.175 354 E HA 0.290 4.639 4.350 -0.003 0.000 0.278 354 E C -1.648 174.954 176.600 0.004 0.000 0.969 354 E CA -0.627 55.782 56.400 0.016 0.000 0.796 354 E CB 1.763 31.470 29.700 0.011 0.000 1.104 354 E HN 0.329 nan 8.360 nan 0.000 0.395 355 V N 3.168 123.087 119.914 0.008 0.000 3.007 355 V HA 0.337 4.456 4.120 -0.003 0.000 0.311 355 V C 0.169 176.211 176.094 -0.087 0.000 1.120 355 V CA -0.221 62.060 62.300 -0.031 0.000 0.980 355 V CB 2.390 34.197 31.823 -0.026 0.000 1.033 355 V HN 0.879 nan 8.190 nan 0.000 0.429 356 T N -0.113 114.369 114.554 -0.121 0.000 3.174 356 T HA 0.315 4.663 4.350 -0.003 0.000 0.269 356 T C 0.369 174.931 174.700 -0.230 0.000 1.017 356 T CA -0.073 61.919 62.100 -0.180 0.000 0.899 356 T CB -0.104 68.694 68.868 -0.117 0.000 1.077 356 T HN 0.575 nan 8.240 nan 0.000 0.552 357 T N 2.959 117.376 114.554 -0.229 0.000 2.912 357 T HA 0.609 4.958 4.350 -0.003 0.000 0.288 357 T C -0.056 174.472 174.700 -0.288 0.000 1.030 357 T CA -0.535 61.438 62.100 -0.212 0.000 1.020 357 T CB 1.843 70.636 68.868 -0.125 0.000 1.056 357 T HN 0.478 nan 8.240 nan 0.000 0.480 358 T N 1.709 116.105 114.554 -0.263 0.000 2.928 358 T HA 0.694 5.042 4.350 -0.003 0.000 0.284 358 T C -2.641 171.840 174.700 -0.365 0.000 1.008 358 T CA -1.810 60.092 62.100 -0.330 0.000 1.057 358 T CB 1.021 69.778 68.868 -0.186 0.000 1.018 358 T HN 0.211 nan 8.240 nan 0.000 0.493 359 P HA 0.415 nan 4.420 nan 0.000 0.279 359 P C 0.482 177.659 177.300 -0.204 0.000 1.282 359 P CA -0.820 61.987 63.100 -0.488 0.000 0.788 359 P CB 0.745 32.027 31.700 -0.696 0.000 1.139 360 L N -0.668 120.618 121.223 0.106 0.000 2.546 360 L HA 0.334 4.672 4.340 -0.003 0.000 0.185 360 L C 1.240 178.484 176.870 0.624 0.000 1.247 360 L CA 0.071 55.125 54.840 0.357 0.000 0.848 360 L CB -1.271 40.897 42.059 0.182 0.000 1.133 360 L HN 0.272 nan 8.230 nan 0.000 0.504 361 A N 0.084 123.157 122.820 0.422 0.000 2.425 361 A HA 0.402 4.721 4.320 -0.003 0.000 0.242 361 A C 1.374 179.297 177.584 0.565 0.000 1.077 361 A CA 0.513 52.808 52.037 0.430 0.000 0.781 361 A CB 0.455 19.641 19.000 0.310 0.000 1.020 361 A HN 0.430 nan 8.150 nan 0.000 0.494 362 A N 1.213 124.268 122.820 0.391 0.000 1.884 362 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 362 A C 1.610 179.427 177.584 0.389 0.000 1.197 362 A CA 2.408 54.627 52.037 0.303 0.000 0.637 362 A CB -0.880 18.298 19.000 0.297 0.000 0.827 362 A HN 0.823 nan 8.150 nan 0.000 0.450 363 D N 0.201 120.784 120.400 0.305 0.000 2.190 363 D HA -0.128 4.511 4.640 -0.003 0.000 0.200 363 D C 1.144 177.590 176.300 0.244 0.000 0.992 363 D CA 1.401 55.542 54.000 0.235 0.000 0.854 363 D CB -0.420 40.487 40.800 0.178 0.000 0.936 363 D HN 0.460 nan 8.370 nan 0.000 0.462 364 D N -1.031 119.544 120.400 0.293 0.000 2.348 364 D HA -0.091 4.547 4.640 -0.003 0.000 0.216 364 D C 1.396 177.792 176.300 0.160 0.000 0.970 364 D CA 0.345 54.454 54.000 0.182 0.000 0.889 364 D CB -0.202 40.664 40.800 0.111 0.000 0.912 364 D HN 0.434 nan 8.370 nan 0.000 0.524 365 W N 1.254 122.608 121.300 0.090 0.000 3.077 365 W HA 0.216 4.875 4.660 -0.003 0.000 0.266 365 W C 2.045 178.580 176.519 0.027 0.000 1.300 365 W CA -0.660 56.723 57.345 0.062 0.000 1.586 365 W CB -0.142 29.371 29.460 0.088 0.000 1.103 365 W HN -0.142 nan 8.180 nan 0.000 0.652 366 K N 0.248 120.802 120.400 0.257 0.000 2.063 366 K HA -0.281 4.037 4.320 -0.003 0.000 0.225 366 K C 1.621 178.282 176.600 0.101 0.000 0.954 366 K CA 2.492 58.868 56.287 0.148 0.000 0.988 366 K CB -1.036 31.532 32.500 0.113 0.000 0.842 366 K HN 0.251 nan 8.250 nan 0.000 0.475 367 G N 0.174 109.018 108.800 0.073 0.000 3.899 367 G HA2 0.297 4.256 3.960 -0.003 0.000 0.293 367 G HA3 0.297 4.256 3.960 -0.003 0.000 0.293 367 G C -0.248 174.663 174.900 0.017 0.000 1.054 367 G CA 0.129 45.252 45.100 0.040 0.000 0.846 367 G HN 0.341 nan 8.290 nan 0.000 0.525 368 V N -2.330 117.588 119.914 0.007 0.000 2.924 368 V HA 0.572 4.691 4.120 -0.003 0.000 0.305 368 V C -0.568 175.474 176.094 -0.086 0.000 1.073 368 V CA -0.623 61.635 62.300 -0.069 0.000 1.098 368 V CB 1.639 33.347 31.823 -0.191 0.000 1.000 368 V HN 0.114 nan 8.190 nan 0.000 0.484 369 E N 3.649 123.797 120.200 -0.085 0.000 2.288 369 E HA 0.524 4.872 4.350 -0.003 0.000 0.268 369 E C -2.855 173.703 176.600 -0.069 0.000 0.885 369 E CA -1.970 54.400 56.400 -0.050 0.000 0.767 369 E CB 2.423 32.123 29.700 -0.001 0.000 1.220 369 E HN 0.684 nan 8.360 nan 0.000 0.427 370 P HA 0.371 nan 4.420 nan 0.000 0.285 370 P C -0.281 176.868 177.300 -0.251 0.000 1.259 370 P CA -0.294 62.691 63.100 -0.191 0.000 0.794 370 P CB 0.875 32.340 31.700 -0.391 0.000 0.940 371 I N 4.271 124.733 120.570 -0.180 0.000 2.307 371 I HA 0.246 4.414 4.170 -0.003 0.000 0.289 371 I C 0.225 176.243 176.117 -0.166 0.000 1.021 371 I CA -0.748 60.494 61.300 -0.097 0.000 1.224 371 I CB 0.346 38.342 38.000 -0.008 0.000 1.376 371 I HN 0.282 nan 8.210 nan 0.000 0.470 372 Y N 4.388 124.710 120.300 0.037 0.000 2.392 372 Y HA 0.431 4.979 4.550 -0.003 0.000 0.323 372 Y C 0.464 176.345 175.900 -0.033 0.000 1.291 372 Y CA -0.531 57.563 58.100 -0.011 0.000 1.345 372 Y CB 0.811 39.223 38.460 -0.079 0.000 1.320 372 Y HN 0.431 nan 8.280 nan 0.000 0.518 373 E N 0.138 120.430 120.200 0.153 0.000 2.199 373 E HA 0.347 4.695 4.350 -0.003 0.000 0.265 373 E C -1.450 175.149 176.600 -0.001 0.000 0.882 373 E CA -0.624 55.810 56.400 0.057 0.000 0.759 373 E CB 1.593 31.317 29.700 0.040 0.000 1.148 373 E HN 0.555 nan 8.360 nan 0.000 0.412 374 T N 4.376 118.909 114.554 -0.036 0.000 2.788 374 T HA 0.405 4.754 4.350 -0.003 0.000 0.296 374 T C 0.038 174.704 174.700 -0.056 0.000 1.009 374 T CA -0.409 61.625 62.100 -0.111 0.000 0.949 374 T CB 0.429 69.218 68.868 -0.131 0.000 0.946 374 T HN 0.283 nan 8.240 nan 0.000 0.453 375 M N 4.779 124.356 119.600 -0.039 0.000 2.478 375 M HA 0.404 4.883 4.480 -0.003 0.000 0.327 375 M C -2.211 174.096 176.300 0.011 0.000 1.187 375 M CA -2.509 52.814 55.300 0.038 0.000 1.022 375 M CB 1.656 34.353 32.600 0.161 0.000 1.629 375 M HN 0.231 nan 8.290 nan 0.000 0.461 376 P HA 0.112 nan 4.420 nan 0.000 0.276 376 P C -0.226 177.106 177.300 0.054 0.000 1.230 376 P CA -0.012 63.107 63.100 0.033 0.000 0.776 376 P CB 0.567 32.303 31.700 0.059 0.000 0.888 377 G N 2.260 111.023 108.800 -0.062 0.000 2.468 377 G HA2 0.413 4.372 3.960 -0.003 0.000 0.264 377 G HA3 0.413 4.372 3.960 -0.003 0.000 0.264 377 G C -1.198 173.733 174.900 0.052 0.000 1.460 377 G CA -0.590 44.375 45.100 -0.225 0.000 1.060 377 G HN 0.697 nan 8.290 nan 0.000 0.543 378 W N -2.327 118.955 121.300 -0.030 0.000 3.624 378 W HA 0.544 5.202 4.660 -0.002 0.000 0.312 378 W C 0.413 176.933 176.519 0.000 0.000 1.203 378 W CA -0.324 57.015 57.345 -0.009 0.000 1.225 378 W CB 0.720 30.180 29.460 0.000 0.000 1.321 378 W HN 0.569 nan 8.180 nan 0.000 0.506 379 S N -0.179 115.643 115.700 0.204 0.000 2.486 379 S HA 0.089 4.558 4.470 -0.003 0.000 0.220 379 S C 0.276 174.986 174.600 0.183 0.000 1.011 379 S CA 0.243 58.519 58.200 0.126 0.000 0.921 379 S CB -0.180 63.061 63.200 0.068 0.000 0.785 379 S HN 0.558 nan 8.310 nan 0.000 0.517 380 E N 2.269 122.607 120.200 0.230 0.000 2.442 380 E HA 0.332 4.681 4.350 -0.003 0.000 0.260 380 E C -0.179 176.566 176.600 0.240 0.000 1.148 380 E CA 0.068 56.579 56.400 0.185 0.000 0.976 380 E CB 0.316 30.095 29.700 0.131 0.000 0.967 380 E HN 0.215 nan 8.360 nan 0.000 0.454 381 S N -0.299 115.508 115.700 0.178 0.000 2.525 381 S HA 0.223 4.691 4.470 -0.003 0.000 0.278 381 S C 0.531 175.245 174.600 0.190 0.000 1.234 381 S CA -0.166 58.155 58.200 0.201 0.000 1.058 381 S CB 0.424 63.724 63.200 0.167 0.000 0.983 381 S HN 0.608 nan 8.310 nan 0.000 0.495 382 T N 2.415 117.111 114.554 0.236 0.000 3.044 382 T HA 0.261 4.609 4.350 -0.003 0.000 0.260 382 T C 0.330 175.133 174.700 0.172 0.000 1.019 382 T CA -0.360 61.834 62.100 0.157 0.000 0.921 382 T CB -0.382 68.562 68.868 0.127 0.000 1.053 382 T HN 0.475 nan 8.240 nan 0.000 0.533 383 F N 3.272 123.278 119.950 0.093 0.000 2.623 383 F HA 0.398 4.923 4.527 -0.002 0.000 0.383 383 F C 1.578 177.412 175.800 0.056 0.000 1.077 383 F CA 1.039 59.084 58.000 0.076 0.000 1.268 383 F CB -0.130 38.910 39.000 0.067 0.000 1.053 383 F HN 0.422 nan 8.300 nan 0.000 0.571 384 G N 3.562 111.911 108.800 -0.750 0.000 2.220 384 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.269 384 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.269 384 G C 0.160 174.939 174.900 -0.201 0.000 0.977 384 G CA 0.168 44.945 45.100 -0.538 0.000 0.634 384 G HN 0.795 nan 8.290 nan 0.000 0.539 385 V N 0.694 120.545 119.914 -0.105 0.000 2.617 385 V HA 0.209 4.328 4.120 -0.003 0.000 0.304 385 V C 1.286 177.347 176.094 -0.055 0.000 1.040 385 V CA 1.595 63.866 62.300 -0.049 0.000 1.149 385 V CB 1.253 33.064 31.823 -0.020 0.000 0.914 385 V HN 0.457 nan 8.190 nan 0.000 0.487 386 K N 2.375 122.751 120.400 -0.040 0.000 2.438 386 K HA 0.328 4.647 4.320 -0.003 0.000 0.205 386 K C -0.480 176.108 176.600 -0.019 0.000 1.033 386 K CA -0.164 56.104 56.287 -0.032 0.000 1.089 386 K CB 0.657 33.138 32.500 -0.032 0.000 0.857 386 K HN 0.756 nan 8.250 nan 0.000 0.522 387 D N -0.199 120.190 120.400 -0.018 0.000 2.990 387 D HA 0.194 4.832 4.640 -0.003 0.000 0.227 387 D C 0.600 176.888 176.300 -0.020 0.000 1.249 387 D CA -0.554 53.437 54.000 -0.014 0.000 0.891 387 D CB 1.238 42.032 40.800 -0.011 0.000 1.647 387 D HN -0.164 nan 8.370 nan 0.000 0.530 388 R N 1.051 121.540 120.500 -0.018 0.000 2.134 388 R HA -0.179 4.160 4.340 -0.003 0.000 0.248 388 R C 1.752 178.030 176.300 -0.036 0.000 1.143 388 R CA 1.887 57.970 56.100 -0.028 0.000 0.957 388 R CB -0.482 29.806 30.300 -0.020 0.000 0.867 388 R HN 0.376 nan 8.270 nan 0.000 0.441 389 S N 0.146 115.832 115.700 -0.024 0.000 2.400 389 S HA -0.184 4.284 4.470 -0.003 0.000 0.234 389 S C 1.985 176.568 174.600 -0.028 0.000 1.049 389 S CA 1.463 59.649 58.200 -0.022 0.000 1.039 389 S CB -0.548 62.644 63.200 -0.013 0.000 0.856 389 S HN 0.691 nan 8.310 nan 0.000 0.465 390 G N 0.605 109.389 108.800 -0.027 0.000 2.679 390 G HA2 0.186 4.144 3.960 -0.003 0.000 0.212 390 G HA3 0.186 4.144 3.960 -0.003 0.000 0.212 390 G C 0.268 175.141 174.900 -0.046 0.000 1.137 390 G CA 0.030 45.116 45.100 -0.025 0.000 0.787 390 G HN 0.380 nan 8.290 nan 0.000 0.534 391 L N 1.893 123.069 121.223 -0.077 0.000 2.307 391 L HA 0.358 4.696 4.340 -0.003 0.000 0.282 391 L C -1.856 174.917 176.870 -0.162 0.000 1.051 391 L CA -2.233 52.517 54.840 -0.150 0.000 0.804 391 L CB 1.671 43.621 42.059 -0.181 0.000 1.197 391 L HN -0.090 nan 8.230 nan 0.000 0.431 392 P HA 0.011 nan 4.420 nan 0.000 0.272 392 P C -0.151 177.048 177.300 -0.168 0.000 1.230 392 P CA -0.355 62.657 63.100 -0.146 0.000 0.788 392 P CB 1.134 32.763 31.700 -0.117 0.000 0.949 393 Q N 2.331 122.086 119.800 -0.075 0.000 2.135 393 Q HA -0.186 4.153 4.340 -0.003 0.000 0.204 393 Q C 2.194 178.167 176.000 -0.046 0.000 0.981 393 Q CA 2.519 58.291 55.803 -0.052 0.000 0.856 393 Q CB -1.238 27.496 28.738 -0.007 0.000 0.902 393 Q HN 0.582 nan 8.270 nan 0.000 0.425 394 A N 0.244 123.065 122.820 0.002 0.000 1.903 394 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 394 A C 2.290 179.878 177.584 0.007 0.000 1.191 394 A CA 2.271 54.392 52.037 0.139 0.000 0.638 394 A CB -1.340 17.881 19.000 0.368 0.000 0.823 394 A HN 0.535 nan 8.150 nan 0.000 0.451 395 A N -0.488 121.967 122.820 -0.608 0.000 1.902 395 A HA -0.038 4.281 4.320 -0.003 0.000 0.217 395 A C 2.173 179.567 177.584 -0.318 0.000 1.181 395 A CA 1.541 52.897 52.037 -1.137 0.000 0.623 395 A CB -0.627 17.495 19.000 -1.462 0.000 0.818 395 A HN 0.498 nan 8.150 nan 0.000 0.443 396 L N -0.516 120.589 121.223 -0.197 0.000 2.083 396 L HA -0.225 4.114 4.340 -0.003 0.000 0.209 396 L C 2.307 179.185 176.870 0.013 0.000 1.083 396 L CA 1.688 56.487 54.840 -0.067 0.000 0.752 396 L CB -0.695 41.329 42.059 -0.058 0.000 0.899 396 L HN 0.501 nan 8.230 nan 0.000 0.433 397 N N -1.052 117.676 118.700 0.046 0.000 2.106 397 N HA -0.238 4.501 4.740 -0.003 0.000 0.188 397 N C 1.900 177.505 175.510 0.160 0.000 1.029 397 N CA 1.025 54.131 53.050 0.093 0.000 0.848 397 N CB -0.246 38.305 38.487 0.107 0.000 1.007 397 N HN 0.189 nan 8.380 nan 0.000 0.423 398 Y N 2.016 122.378 120.300 0.103 0.000 2.114 398 Y HA -0.226 4.323 4.550 -0.003 0.000 0.282 398 Y C 1.939 177.900 175.900 0.103 0.000 1.165 398 Y CA 1.466 59.665 58.100 0.164 0.000 1.148 398 Y CB -0.296 38.380 38.460 0.360 0.000 0.972 398 Y HN 0.043 nan 8.280 nan 0.000 0.504 399 I N -0.119 120.557 120.570 0.177 0.000 2.179 399 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 399 I C 2.571 178.691 176.117 0.005 0.000 1.088 399 I CA 1.451 62.787 61.300 0.061 0.000 1.357 399 I CB -0.487 37.559 38.000 0.076 0.000 1.051 399 I HN 0.060 nan 8.210 nan 0.000 0.409 400 K N 0.928 121.342 120.400 0.023 0.000 2.097 400 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 400 K C 2.230 178.828 176.600 -0.004 0.000 1.049 400 K CA 1.360 57.656 56.287 0.015 0.000 0.933 400 K CB -0.225 32.288 32.500 0.021 0.000 0.717 400 K HN 0.037 nan 8.250 nan 0.000 0.442 401 R N 1.124 121.612 120.500 -0.020 0.000 2.081 401 R HA 0.034 4.372 4.340 -0.003 0.000 0.235 401 R C 2.218 178.468 176.300 -0.084 0.000 1.131 401 R CA 1.201 57.276 56.100 -0.043 0.000 0.960 401 R CB -0.572 29.705 30.300 -0.038 0.000 0.856 401 R HN 0.221 nan 8.270 nan 0.000 0.436 402 I N 0.355 120.834 120.570 -0.153 0.000 2.179 402 I HA -0.266 3.903 4.170 -0.003 0.000 0.242 402 I C 2.008 178.106 176.117 -0.031 0.000 1.088 402 I CA 1.667 62.873 61.300 -0.156 0.000 1.357 402 I CB -0.383 37.463 38.000 -0.256 0.000 1.051 402 I HN 0.289 nan 8.210 nan 0.000 0.409 403 E N 0.858 121.064 120.200 0.011 0.000 2.058 403 E HA -0.267 4.082 4.350 -0.003 0.000 0.194 403 E C 2.093 178.717 176.600 0.040 0.000 0.997 403 E CA 1.528 57.967 56.400 0.066 0.000 0.801 403 E CB -0.187 29.547 29.700 0.055 0.000 0.746 403 E HN 0.538 nan 8.360 nan 0.000 0.450 404 E N 0.802 121.010 120.200 0.014 0.000 2.058 404 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 404 E C 2.162 178.765 176.600 0.004 0.000 0.997 404 E CA 0.905 57.309 56.400 0.007 0.000 0.801 404 E CB -0.136 29.565 29.700 0.001 0.000 0.746 404 E HN 0.218 nan 8.360 nan 0.000 0.450 405 L N 0.563 121.784 121.223 -0.004 0.000 2.362 405 L HA -0.100 4.239 4.340 -0.003 0.000 0.219 405 L C 2.339 179.216 176.870 0.012 0.000 1.134 405 L CA 1.320 56.156 54.840 -0.007 0.000 0.807 405 L CB -0.291 41.752 42.059 -0.026 0.000 0.927 405 L HN 0.353 nan 8.230 nan 0.000 0.447 406 T N -6.299 108.285 114.554 0.051 0.000 2.964 406 T HA 0.253 4.601 4.350 -0.003 0.000 0.249 406 T C 1.451 176.187 174.700 0.061 0.000 1.000 406 T CA 0.509 62.669 62.100 0.099 0.000 0.992 406 T CB 0.917 69.951 68.868 0.277 0.000 1.087 406 T HN 0.265 nan 8.240 nan 0.000 0.489 407 G N 0.941 109.767 108.800 0.044 0.000 2.159 407 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.256 407 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.256 407 G C -0.029 174.854 174.900 -0.028 0.000 0.977 407 G CA 0.085 45.185 45.100 0.001 0.000 0.652 407 G HN 0.815 nan 8.290 nan 0.000 0.531 408 V N 2.425 122.335 119.914 -0.006 0.000 2.540 408 V HA 0.620 4.738 4.120 -0.003 0.000 0.302 408 V C -1.711 174.393 176.094 0.017 0.000 1.035 408 V CA -1.552 60.675 62.300 -0.122 0.000 0.873 408 V CB 2.368 33.896 31.823 -0.492 0.000 0.992 408 V HN 0.185 nan 8.190 nan 0.000 0.428 409 P HA 0.309 nan 4.420 nan 0.000 0.274 409 P C -0.544 176.844 177.300 0.146 0.000 1.231 409 P CA -0.204 62.938 63.100 0.071 0.000 0.790 409 P CB 1.213 32.938 31.700 0.041 0.000 0.951 410 I N 2.878 123.549 120.570 0.168 0.000 2.256 410 I HA 0.048 4.216 4.170 -0.003 0.000 0.294 410 I C 0.753 176.948 176.117 0.130 0.000 1.127 410 I CA -0.006 61.410 61.300 0.193 0.000 1.247 410 I CB 0.089 38.178 38.000 0.149 0.000 1.460 410 I HN 0.172 nan 8.210 nan 0.000 0.511 411 D N 5.460 125.941 120.400 0.135 0.000 2.312 411 D HA 0.152 4.791 4.640 -0.003 0.000 0.211 411 D C 0.427 176.773 176.300 0.075 0.000 0.964 411 D CA 1.257 55.316 54.000 0.099 0.000 0.877 411 D CB 0.477 41.351 40.800 0.122 0.000 0.924 411 D HN 0.371 nan 8.370 nan 0.000 0.515 412 I N 0.411 121.037 120.570 0.092 0.000 2.656 412 I HA 0.314 4.483 4.170 -0.003 0.000 0.292 412 I C -0.997 175.167 176.117 0.080 0.000 1.144 412 I CA -0.712 60.630 61.300 0.070 0.000 1.038 412 I CB 2.723 40.762 38.000 0.065 0.000 1.244 412 I HN -0.352 nan 8.210 nan 0.000 0.420 413 I N 3.986 124.592 120.570 0.061 0.000 2.466 413 I HA 0.379 4.547 4.170 -0.003 0.000 0.289 413 I C -0.245 175.903 176.117 0.052 0.000 1.026 413 I CA -0.457 60.882 61.300 0.066 0.000 1.078 413 I CB 2.060 40.093 38.000 0.055 0.000 1.249 413 I HN 0.428 nan 8.210 nan 0.000 0.429 414 S N 2.869 118.608 115.700 0.065 0.000 2.451 414 S HA 0.520 4.988 4.470 -0.003 0.000 0.301 414 S C 0.401 175.036 174.600 0.059 0.000 1.116 414 S CA -0.333 57.897 58.200 0.051 0.000 1.093 414 S CB 0.815 64.052 63.200 0.062 0.000 1.017 414 S HN 0.767 nan 8.310 nan 0.000 0.482 415 T N 0.981 115.539 114.554 0.007 0.000 3.331 415 T HA 0.632 4.980 4.350 -0.003 0.000 0.282 415 T C 0.389 175.024 174.700 -0.109 0.000 1.010 415 T CA 0.026 62.126 62.100 -0.000 0.000 0.928 415 T CB -0.171 68.675 68.868 -0.038 0.000 1.154 415 T HN 1.060 nan 8.240 nan 0.000 0.516 416 G N 1.835 110.611 108.800 -0.040 0.000 2.325 416 G HA2 0.437 4.396 3.960 -0.003 0.000 0.297 416 G HA3 0.437 4.396 3.960 -0.003 0.000 0.297 416 G C -2.730 172.209 174.900 0.065 0.000 1.448 416 G CA -0.676 44.416 45.100 -0.012 0.000 0.838 416 G HN -0.186 nan 8.290 nan 0.000 0.579 417 P HA 0.019 nan 4.420 nan 0.000 0.221 417 P C 0.185 177.526 177.300 0.068 0.000 1.150 417 P CA 0.715 63.882 63.100 0.112 0.000 0.800 417 P CB 0.256 32.039 31.700 0.138 0.000 0.787 418 D N 0.492 120.920 120.400 0.047 0.000 2.390 418 D HA -0.019 4.620 4.640 -0.003 0.000 0.249 418 D C 1.490 177.794 176.300 0.006 0.000 1.144 418 D CA -0.127 53.889 54.000 0.025 0.000 0.880 418 D CB 0.925 41.736 40.800 0.019 0.000 1.182 418 D HN -0.129 nan 8.370 nan 0.000 0.451 419 R N 2.028 122.538 120.500 0.017 0.000 2.224 419 R HA -0.283 4.055 4.340 -0.003 0.000 0.251 419 R C 1.649 177.951 176.300 0.003 0.000 1.123 419 R CA 2.772 58.882 56.100 0.015 0.000 0.944 419 R CB -0.687 29.624 30.300 0.018 0.000 0.910 419 R HN 0.585 nan 8.270 nan 0.000 0.440 420 T N -1.872 112.678 114.554 -0.007 0.000 3.160 420 T HA 0.026 4.374 4.350 -0.003 0.000 0.257 420 T C 0.403 175.079 174.700 -0.041 0.000 1.147 420 T CA 0.515 62.606 62.100 -0.016 0.000 1.064 420 T CB -0.016 68.844 68.868 -0.013 0.000 0.949 420 T HN 0.408 nan 8.240 nan 0.000 0.526 421 E N 2.053 122.214 120.200 -0.065 0.000 2.261 421 E HA 0.253 4.601 4.350 -0.003 0.000 0.308 421 E C -0.589 175.966 176.600 -0.075 0.000 1.400 421 E CA -0.259 56.068 56.400 -0.121 0.000 1.542 421 E CB -0.013 29.554 29.700 -0.221 0.000 1.369 421 E HN 0.430 nan 8.360 nan 0.000 0.493 422 T N 0.354 114.882 114.554 -0.043 0.000 2.843 422 T HA 0.423 4.772 4.350 -0.003 0.000 0.302 422 T C -0.532 174.164 174.700 -0.008 0.000 1.232 422 T CA -0.753 61.338 62.100 -0.014 0.000 1.009 422 T CB 1.630 70.500 68.868 0.003 0.000 1.254 422 T HN 0.109 nan 8.240 nan 0.000 0.504 423 M N 2.146 121.749 119.600 0.005 0.000 2.085 423 M HA 0.511 4.989 4.480 -0.003 0.000 0.309 423 M C -1.184 175.126 176.300 0.016 0.000 0.947 423 M CA -0.465 54.839 55.300 0.007 0.000 0.918 423 M CB 0.917 33.522 32.600 0.009 0.000 1.504 423 M HN 0.464 nan 8.290 nan 0.000 0.420 424 I N 5.713 126.291 120.570 0.013 0.000 2.282 424 I HA 0.109 4.277 4.170 -0.003 0.000 0.290 424 I C 0.739 176.863 176.117 0.012 0.000 1.090 424 I CA -0.087 61.221 61.300 0.013 0.000 1.231 424 I CB 0.746 38.752 38.000 0.011 0.000 1.434 424 I HN 0.817 nan 8.210 nan 0.000 0.487 425 L N 4.535 125.769 121.223 0.018 0.000 2.179 425 L HA 0.074 4.412 4.340 -0.003 0.000 0.208 425 L C 0.988 177.865 176.870 0.012 0.000 1.096 425 L CA 0.690 55.541 54.840 0.018 0.000 0.779 425 L CB -0.322 41.754 42.059 0.028 0.000 0.922 425 L HN 0.494 nan 8.230 nan 0.000 0.443 426 R N 0.425 120.926 120.500 0.003 0.000 2.531 426 R HA 0.190 4.528 4.340 -0.003 0.000 0.293 426 R C -1.532 174.718 176.300 -0.084 0.000 1.124 426 R CA -0.432 55.654 56.100 -0.023 0.000 0.945 426 R CB 0.890 31.191 30.300 0.000 0.000 1.195 426 R HN -0.086 nan 8.270 nan 0.000 0.433 427 D N 5.716 126.060 120.400 -0.094 0.000 2.338 427 D HA 0.212 4.850 4.640 -0.003 0.000 0.255 427 D C -1.528 174.585 176.300 -0.312 0.000 1.237 427 D CA -1.877 52.039 54.000 -0.141 0.000 0.883 427 D CB 1.465 42.247 40.800 -0.031 0.000 1.087 427 D HN 0.331 nan 8.370 nan 0.000 0.485 428 P HA -0.211 nan 4.420 nan 0.000 0.218 428 P C 0.825 177.679 177.300 -0.744 0.000 1.150 428 P CA 1.148 63.568 63.100 -1.133 0.000 0.841 428 P CB 0.021 30.940 31.700 -1.301 0.000 0.784 429 F N -0.530 119.157 119.950 -0.438 0.000 2.216 429 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 429 F C 1.907 177.507 175.800 -0.334 0.000 1.085 429 F CA 0.908 58.586 58.000 -0.537 0.000 1.326 429 F CB -0.296 38.267 39.000 -0.728 0.000 1.027 429 F HN -0.037 nan 8.300 nan 0.000 0.497 430 D N 0.179 120.564 120.400 -0.026 0.000 2.216 430 D HA 0.080 4.719 4.640 -0.003 0.000 0.208 430 D C 1.524 177.808 176.300 -0.026 0.000 0.960 430 D CA 0.655 54.666 54.000 0.018 0.000 0.861 430 D CB -0.667 40.149 40.800 0.028 0.000 0.985 430 D HN 0.109 nan 8.370 nan 0.000 0.493 431 A N 0.000 122.756 122.820 -0.107 0.000 2.254 431 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 431 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 431 A CB 0.000 18.896 19.000 -0.174 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486