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 1mur_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSALHRAADW AKSVFSSAAL GDPRRTARLV NVAAQLAKYS GKSITISSEG DATA SEQUENCE SKAAQEGAYR FIRNPNVSAE AIRKAGAMQT VKLAQEFPEL LAIEDTTSLS DATA SEQUENCE YRHQVAEELG KLGSIQKASR GWWVHSVLLL EATTFRTVGL LHQEWWMRPD DATA SEQUENCE DPADADEKES GKWLAAAATS RLRMGSMMSN VIAVCDREAD IHAYLQDKLA DATA SEQUENCE HNERFVVRSK HPRKDVESGL YLYDHLKNQP ELGGYQISIP QKGVVDKXXK DATA SEQUENCE RKNRPARKAS LSLRSGRITL KQGNITLNAV LAEEINPPKX ETPLKWLLLT DATA SEQUENCE SEPVESLAQA LRVIDIYTHR WRIEEFHKAW KTGAGAERQR MEKPDNLERM DATA SEQUENCE VSILSFVAVR LLQLRESFTP PXXXXXXXXX XXXXXXXXQS AETVLTPDEC DATA SEQUENCE QLLGYLDKGK RKRKEKAGSL QWAYMAIARL GGFMDSKRTG IASWGALWEG DATA SEQUENCE WEALQSKLDG FLAAKDLMAQ GIKIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.680 174.700 -0.034 0.000 1.109 3 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 3 T CB 0.000 68.888 68.868 0.032 0.000 0.612 4 S N 1.853 117.547 115.700 -0.008 0.000 2.288 4 S HA 0.507 4.977 4.470 -0.001 0.000 0.198 4 S C 1.257 175.876 174.600 0.031 0.000 1.021 4 S CA 0.393 58.584 58.200 -0.015 0.000 0.973 4 S CB -0.720 62.474 63.200 -0.011 0.000 0.946 4 S HN 0.923 nan 8.310 nan 0.000 0.470 5 A N 1.192 124.049 122.820 0.061 0.000 2.513 5 A HA 0.469 4.789 4.320 -0.001 0.000 0.274 5 A C 0.291 178.031 177.584 0.260 0.000 1.115 5 A CA 0.232 52.346 52.037 0.128 0.000 0.792 5 A CB -0.489 18.547 19.000 0.061 0.000 1.053 5 A HN 0.569 nan 8.150 nan 0.000 0.515 6 L N 1.120 122.512 121.223 0.281 0.000 1.383 6 L HA 0.155 4.495 4.340 -0.001 0.000 0.087 6 L C 1.554 178.562 176.870 0.230 0.000 1.492 6 L CA 0.424 55.422 54.840 0.263 0.000 1.115 6 L CB -0.394 41.745 42.059 0.132 0.000 2.265 6 L HN 0.620 nan 8.230 nan 0.000 0.448 7 H N 1.333 120.428 119.070 0.042 0.000 2.390 7 H HA 0.052 4.608 4.556 -0.001 0.000 0.298 7 H C 0.375 175.898 175.328 0.325 0.000 1.106 7 H CA 1.402 57.515 56.048 0.109 0.000 1.297 7 H CB -0.219 29.611 29.762 0.113 0.000 1.375 7 H HN 0.152 nan 8.280 nan 0.000 0.509 8 R N 0.743 121.472 120.500 0.381 0.000 2.287 8 R HA 0.340 4.680 4.340 -0.001 0.000 0.327 8 R C 1.241 177.738 176.300 0.327 0.000 1.109 8 R CA 0.164 56.451 56.100 0.313 0.000 1.013 8 R CB 0.987 31.429 30.300 0.237 0.000 1.126 8 R HN 0.227 nan 8.270 nan 0.000 0.503 9 A N 3.315 126.332 122.820 0.328 0.000 1.894 9 A HA -0.353 3.967 4.320 -0.001 0.000 0.220 9 A C 2.222 180.065 177.584 0.432 0.000 1.237 9 A CA 2.476 54.746 52.037 0.388 0.000 0.660 9 A CB -0.701 18.482 19.000 0.305 0.000 0.835 9 A HN 0.786 nan 8.150 nan 0.000 0.461 10 A N -0.551 122.437 122.820 0.281 0.000 1.883 10 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 10 A C 1.788 179.471 177.584 0.165 0.000 1.186 10 A CA 2.135 54.293 52.037 0.202 0.000 0.624 10 A CB -0.735 18.350 19.000 0.143 0.000 0.822 10 A HN 0.546 nan 8.150 nan 0.000 0.444 11 D N -1.481 119.026 120.400 0.179 0.000 2.097 11 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 11 D C 1.585 177.953 176.300 0.114 0.000 0.989 11 D CA 1.407 55.482 54.000 0.125 0.000 0.827 11 D CB -0.649 40.229 40.800 0.129 0.000 0.966 11 D HN 0.779 nan 8.370 nan 0.000 0.456 12 W N 2.243 123.580 121.300 0.061 0.000 2.321 12 W HA -0.231 4.429 4.660 -0.001 0.000 0.306 12 W C 2.288 178.820 176.519 0.023 0.000 1.217 12 W CA 2.568 59.937 57.345 0.041 0.000 1.257 12 W CB -0.298 29.205 29.460 0.072 0.000 1.145 12 W HN -0.027 nan 8.180 nan 0.000 0.509 13 A N 0.613 123.309 122.820 -0.205 0.000 1.877 13 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 13 A C 2.096 179.452 177.584 -0.379 0.000 1.186 13 A CA 1.981 53.730 52.037 -0.479 0.000 0.620 13 A CB -1.010 18.002 19.000 0.020 0.000 0.822 13 A HN 0.365 nan 8.150 nan 0.000 0.443 14 K N 0.149 120.435 120.400 -0.190 0.000 2.020 14 K HA -0.214 4.106 4.320 -0.001 0.000 0.212 14 K C 2.512 178.968 176.600 -0.240 0.000 1.050 14 K CA 2.003 58.202 56.287 -0.148 0.000 0.929 14 K CB -0.280 32.175 32.500 -0.076 0.000 0.714 14 K HN 0.655 nan 8.250 nan 0.000 0.443 15 S N 0.195 115.726 115.700 -0.282 0.000 2.372 15 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 15 S C 2.036 176.375 174.600 -0.435 0.000 1.044 15 S CA 1.969 59.991 58.200 -0.298 0.000 1.050 15 S CB -0.770 62.268 63.200 -0.270 0.000 0.901 15 S HN 0.132 nan 8.310 nan 0.000 0.447 16 V N -0.064 119.421 119.914 -0.714 0.000 2.407 16 V HA 0.108 4.228 4.120 -0.001 0.000 0.245 16 V C 2.020 177.532 176.094 -0.970 0.000 1.041 16 V CA 1.640 63.354 62.300 -0.976 0.000 1.040 16 V CB -0.848 30.040 31.823 -1.558 0.000 0.671 16 V HN 0.570 nan 8.190 nan 0.000 0.455 17 F N -1.113 118.578 119.950 -0.432 0.000 2.704 17 F HA 0.194 4.721 4.527 -0.001 0.000 0.304 17 F C 2.400 178.075 175.800 -0.209 0.000 1.094 17 F CA 0.308 58.117 58.000 -0.318 0.000 1.275 17 F CB -0.080 38.739 39.000 -0.301 0.000 1.073 17 F HN -0.098 nan 8.300 nan 0.000 0.586 18 S N 0.109 115.770 115.700 -0.065 0.000 2.423 18 S HA -0.212 4.258 4.470 -0.001 0.000 0.238 18 S C 1.984 176.560 174.600 -0.041 0.000 1.028 18 S CA 1.828 59.996 58.200 -0.053 0.000 1.000 18 S CB -0.406 62.751 63.200 -0.072 0.000 0.797 18 S HN 0.441 nan 8.310 nan 0.000 0.487 19 S N -0.005 115.662 115.700 -0.055 0.000 2.575 19 S HA 0.604 5.074 4.470 -0.001 0.000 0.237 19 S C 0.337 174.927 174.600 -0.017 0.000 0.975 19 S CA -0.088 58.088 58.200 -0.040 0.000 0.960 19 S CB 0.257 63.421 63.200 -0.059 0.000 0.822 19 S HN 0.436 nan 8.310 nan 0.000 0.472 20 A N 1.429 124.255 122.820 0.011 0.000 2.511 20 A HA 0.640 4.960 4.320 -0.001 0.000 0.242 20 A C 0.684 178.283 177.584 0.026 0.000 1.069 20 A CA 0.110 52.169 52.037 0.036 0.000 0.763 20 A CB -0.157 18.896 19.000 0.088 0.000 1.001 20 A HN 1.014 nan 8.150 nan 0.000 0.498 21 A N 3.307 126.139 122.820 0.021 0.000 3.016 21 A HA 0.507 4.826 4.320 -0.001 0.000 0.303 21 A C 0.642 178.235 177.584 0.015 0.000 1.507 21 A CA -0.442 51.604 52.037 0.014 0.000 1.196 21 A CB -0.559 18.446 19.000 0.008 0.000 1.169 21 A HN 0.830 nan 8.150 nan 0.000 0.544 22 L N 0.941 122.178 121.223 0.023 0.000 2.558 22 L HA 0.208 4.548 4.340 -0.001 0.000 0.225 22 L C 1.726 178.601 176.870 0.007 0.000 1.128 22 L CA 0.767 55.618 54.840 0.018 0.000 0.868 22 L CB -0.122 41.968 42.059 0.052 0.000 1.006 22 L HN 0.843 nan 8.230 nan 0.000 0.454 23 G N 0.222 109.027 108.800 0.009 0.000 2.175 23 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 23 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 23 G C -0.130 174.776 174.900 0.009 0.000 0.982 23 G CA 0.187 45.290 45.100 0.005 0.000 0.641 23 G HN 0.412 nan 8.290 nan 0.000 0.527 24 D N -1.151 119.259 120.400 0.018 0.000 2.633 24 D HA 0.300 4.940 4.640 -0.001 0.000 0.198 24 D C -1.833 174.484 176.300 0.029 0.000 1.273 24 D CA -0.695 53.318 54.000 0.021 0.000 0.830 24 D CB 1.369 42.183 40.800 0.023 0.000 1.771 24 D HN -0.097 nan 8.370 nan 0.000 0.547 25 P HA -0.144 nan 4.420 nan 0.000 0.216 25 P C 1.299 178.611 177.300 0.021 0.000 1.150 25 P CA 1.128 64.238 63.100 0.016 0.000 0.843 25 P CB 0.360 32.066 31.700 0.010 0.000 0.787 26 R N -0.141 120.375 120.500 0.027 0.000 2.080 26 R HA -0.092 4.248 4.340 -0.001 0.000 0.236 26 R C 2.592 178.924 176.300 0.054 0.000 1.137 26 R CA 1.425 57.544 56.100 0.032 0.000 0.943 26 R CB -0.622 29.699 30.300 0.034 0.000 0.846 26 R HN 0.227 nan 8.270 nan 0.000 0.431 27 R N -0.001 120.552 120.500 0.090 0.000 2.083 27 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 27 R C 2.393 178.782 176.300 0.148 0.000 1.137 27 R CA 1.945 58.158 56.100 0.188 0.000 0.951 27 R CB -0.656 29.746 30.300 0.170 0.000 0.851 27 R HN 0.219 nan 8.270 nan 0.000 0.434 28 T N 0.924 115.524 114.554 0.077 0.000 2.720 28 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 28 T C 1.934 176.614 174.700 -0.034 0.000 1.037 28 T CA 1.565 63.684 62.100 0.031 0.000 1.144 28 T CB -0.245 68.638 68.868 0.025 0.000 0.864 28 T HN 0.432 nan 8.240 nan 0.000 0.444 29 A N 1.431 124.232 122.820 -0.031 0.000 1.930 29 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 29 A C 2.237 179.750 177.584 -0.118 0.000 1.175 29 A CA 1.807 53.810 52.037 -0.057 0.000 0.627 29 A CB -0.480 18.502 19.000 -0.030 0.000 0.815 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 R N -0.258 120.155 120.500 -0.145 0.000 2.081 30 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 30 R C 1.892 177.860 176.300 -0.554 0.000 1.131 30 R CA 1.660 57.599 56.100 -0.269 0.000 0.960 30 R CB -0.828 29.357 30.300 -0.192 0.000 0.856 30 R HN 0.413 nan 8.270 nan 0.000 0.436 31 L N 0.094 120.899 121.223 -0.697 0.000 2.043 31 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 31 L C 1.904 178.475 176.870 -0.498 0.000 1.075 31 L CA 1.761 56.081 54.840 -0.865 0.000 0.752 31 L CB -0.663 41.136 42.059 -0.433 0.000 0.891 31 L HN 0.116 nan 8.230 nan 0.000 0.432 32 V N 0.538 120.289 119.914 -0.270 0.000 2.261 32 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 32 V C 2.477 178.511 176.094 -0.100 0.000 1.047 32 V CA 2.077 64.302 62.300 -0.124 0.000 1.015 32 V CB -1.005 30.781 31.823 -0.062 0.000 0.642 32 V HN 0.549 nan 8.190 nan 0.000 0.446 33 N N 0.327 118.951 118.700 -0.126 0.000 2.069 33 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 33 N C 1.856 177.322 175.510 -0.073 0.000 1.031 33 N CA 1.618 54.624 53.050 -0.073 0.000 0.852 33 N CB -0.659 37.782 38.487 -0.077 0.000 1.018 33 N HN 0.364 nan 8.380 nan 0.000 0.423 34 V N 1.984 121.782 119.914 -0.192 0.000 2.287 34 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 34 V C 2.532 178.595 176.094 -0.052 0.000 1.053 34 V CA 1.976 64.172 62.300 -0.173 0.000 1.027 34 V CB -1.040 30.568 31.823 -0.357 0.000 0.646 34 V HN 0.330 nan 8.190 nan 0.000 0.447 35 A N -0.228 122.550 122.820 -0.069 0.000 1.940 35 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 35 A C 2.425 180.201 177.584 0.321 0.000 1.176 35 A CA 2.197 54.317 52.037 0.139 0.000 0.631 35 A CB -0.789 18.285 19.000 0.123 0.000 0.814 35 A HN 0.598 nan 8.150 nan 0.000 0.446 36 A N 0.371 123.333 122.820 0.238 0.000 1.877 36 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 36 A C 2.256 180.001 177.584 0.268 0.000 1.186 36 A CA 1.955 54.167 52.037 0.291 0.000 0.620 36 A CB -0.774 18.337 19.000 0.187 0.000 0.822 36 A HN 0.805 nan 8.150 nan 0.000 0.443 37 Q N -0.293 119.626 119.800 0.199 0.000 2.084 37 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 37 Q C 1.993 178.164 176.000 0.284 0.000 0.978 37 Q CA 1.696 57.637 55.803 0.231 0.000 0.844 37 Q CB -0.565 28.249 28.738 0.127 0.000 0.898 37 Q HN 0.572 nan 8.270 nan 0.000 0.426 38 L N 0.769 122.116 121.223 0.206 0.000 2.046 38 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 38 L C 2.798 179.792 176.870 0.207 0.000 1.077 38 L CA 1.094 56.053 54.840 0.197 0.000 0.747 38 L CB -0.799 41.354 42.059 0.156 0.000 0.896 38 L HN 0.421 nan 8.230 nan 0.000 0.432 39 A N 0.057 123.010 122.820 0.221 0.000 1.902 39 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 39 A C 2.407 180.088 177.584 0.161 0.000 1.181 39 A CA 1.927 54.017 52.037 0.090 0.000 0.623 39 A CB -0.474 18.570 19.000 0.073 0.000 0.818 39 A HN 0.318 nan 8.150 nan 0.000 0.443 40 K N -1.638 118.906 120.400 0.240 0.000 2.063 40 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 40 K C 0.015 176.638 176.600 0.037 0.000 1.048 40 K CA 1.480 57.864 56.287 0.163 0.000 0.928 40 K CB -0.216 32.367 32.500 0.140 0.000 0.713 40 K HN 0.550 nan 8.250 nan 0.000 0.442 41 Y N 1.244 121.688 120.300 0.241 0.000 2.839 41 Y HA 0.239 4.789 4.550 -0.001 0.000 0.361 41 Y C -0.203 175.812 175.900 0.191 0.000 1.008 41 Y CA -0.592 57.657 58.100 0.247 0.000 1.534 41 Y CB 0.504 39.056 38.460 0.153 0.000 1.395 41 Y HN -0.133 nan 8.280 nan 0.000 0.534 42 S N 0.913 116.725 115.700 0.187 0.000 2.702 42 S HA 0.191 4.661 4.470 -0.001 0.000 0.314 42 S C 1.387 175.951 174.600 -0.060 0.000 1.244 42 S CA 1.333 59.415 58.200 -0.196 0.000 1.058 42 S CB 0.091 62.648 63.200 -1.071 0.000 0.783 42 S HN 1.014 nan 8.310 nan 0.000 0.503 43 G N 2.926 111.709 108.800 -0.028 0.000 2.284 43 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.230 43 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.230 43 G C 0.074 175.036 174.900 0.103 0.000 1.021 43 G CA 0.194 45.318 45.100 0.039 0.000 0.619 43 G HN 0.623 nan 8.290 nan 0.000 0.510 44 K N 1.250 121.743 120.400 0.155 0.000 2.240 44 K HA 0.672 4.991 4.320 -0.001 0.000 0.237 44 K C 0.821 177.479 176.600 0.097 0.000 1.027 44 K CA 0.109 56.480 56.287 0.141 0.000 0.937 44 K CB 0.734 33.341 32.500 0.177 0.000 1.171 44 K HN 0.729 nan 8.250 nan 0.000 0.479 45 S N -0.508 115.233 115.700 0.067 0.000 2.593 45 S HA 0.132 4.601 4.470 -0.001 0.000 0.269 45 S C 1.591 176.194 174.600 0.004 0.000 1.334 45 S CA -0.635 57.590 58.200 0.042 0.000 1.015 45 S CB 0.191 63.422 63.200 0.053 0.000 0.912 45 S HN 0.544 nan 8.310 nan 0.000 0.541 46 I N 1.506 122.060 120.570 -0.027 0.000 2.069 46 I HA -0.246 3.923 4.170 -0.001 0.000 0.237 46 I C 2.815 178.894 176.117 -0.063 0.000 1.053 46 I CA 1.953 63.184 61.300 -0.114 0.000 1.311 46 I CB -1.081 36.695 38.000 -0.373 0.000 1.030 46 I HN 0.778 nan 8.210 nan 0.000 0.398 47 T N 1.160 115.735 114.554 0.035 0.000 2.653 47 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 47 T C 1.837 176.516 174.700 -0.036 0.000 1.035 47 T CA 1.912 64.051 62.100 0.064 0.000 1.154 47 T CB -0.446 68.488 68.868 0.110 0.000 0.862 47 T HN 0.235 nan 8.240 nan 0.000 0.441 48 I N 1.490 122.024 120.570 -0.060 0.000 2.226 48 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 48 I C 2.724 178.612 176.117 -0.381 0.000 1.100 48 I CA 1.483 62.691 61.300 -0.154 0.000 1.374 48 I CB -0.386 37.558 38.000 -0.094 0.000 1.057 48 I HN 0.316 nan 8.210 nan 0.000 0.413 49 S N -0.329 115.166 115.700 -0.342 0.000 2.469 49 S HA -0.128 4.341 4.470 -0.001 0.000 0.238 49 S C 1.864 176.286 174.600 -0.296 0.000 0.998 49 S CA 1.354 59.279 58.200 -0.457 0.000 0.957 49 S CB -0.537 62.615 63.200 -0.081 0.000 0.764 49 S HN 0.380 nan 8.310 nan 0.000 0.514 50 S N 1.248 116.838 115.700 -0.183 0.000 2.555 50 S HA 0.098 4.568 4.470 -0.001 0.000 0.230 50 S C 0.435 174.983 174.600 -0.088 0.000 0.978 50 S CA 0.358 58.504 58.200 -0.090 0.000 0.934 50 S CB -0.572 62.610 63.200 -0.031 0.000 0.766 50 S HN 0.687 nan 8.310 nan 0.000 0.533 51 E N -0.046 120.049 120.200 -0.174 0.000 2.269 51 E HA -0.257 4.093 4.350 -0.001 0.000 0.223 51 E C 0.884 177.463 176.600 -0.035 0.000 1.244 51 E CA 0.192 56.528 56.400 -0.106 0.000 0.713 51 E CB -1.710 27.977 29.700 -0.020 0.000 1.178 51 E HN 0.735 nan 8.360 nan 0.000 0.370 52 G N -0.243 108.537 108.800 -0.035 0.000 2.179 52 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.260 52 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.260 52 G C 0.216 175.117 174.900 0.002 0.000 0.977 52 G CA 0.482 45.577 45.100 -0.009 0.000 0.641 52 G HN 0.599 nan 8.290 nan 0.000 0.533 53 S N 0.575 116.276 115.700 0.002 0.000 2.411 53 S HA 0.513 4.983 4.470 -0.001 0.000 0.294 53 S C 1.634 176.246 174.600 0.020 0.000 1.115 53 S CA 0.086 58.293 58.200 0.012 0.000 1.071 53 S CB 0.909 64.118 63.200 0.014 0.000 0.967 53 S HN 0.266 nan 8.310 nan 0.000 0.488 54 K N 4.104 124.518 120.400 0.023 0.000 2.032 54 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 54 K C 2.177 178.801 176.600 0.041 0.000 1.048 54 K CA 1.627 57.934 56.287 0.032 0.000 0.927 54 K CB -0.801 31.713 32.500 0.024 0.000 0.712 54 K HN 0.781 nan 8.250 nan 0.000 0.441 55 A N 0.963 123.802 122.820 0.031 0.000 1.917 55 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 55 A C 2.340 179.944 177.584 0.033 0.000 1.182 55 A CA 2.479 54.535 52.037 0.031 0.000 0.633 55 A CB -0.612 18.402 19.000 0.023 0.000 0.819 55 A HN 0.414 nan 8.150 nan 0.000 0.448 56 A N -1.152 121.684 122.820 0.026 0.000 1.929 56 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 56 A C 2.182 179.783 177.584 0.028 0.000 1.176 56 A CA 1.631 53.677 52.037 0.016 0.000 0.628 56 A CB -0.511 18.493 19.000 0.006 0.000 0.816 56 A HN 0.681 nan 8.150 nan 0.000 0.444 57 Q N -0.576 119.257 119.800 0.055 0.000 2.020 57 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 57 Q C 1.965 178.086 176.000 0.202 0.000 0.982 57 Q CA 1.989 57.865 55.803 0.122 0.000 0.838 57 Q CB -0.197 28.627 28.738 0.144 0.000 0.899 57 Q HN 0.521 nan 8.270 nan 0.000 0.423 58 E N -0.204 120.083 120.200 0.146 0.000 2.118 58 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 58 E C 1.700 178.383 176.600 0.138 0.000 0.992 58 E CA 1.408 57.895 56.400 0.145 0.000 0.804 58 E CB -0.726 29.023 29.700 0.082 0.000 0.741 58 E HN 0.562 nan 8.360 nan 0.000 0.458 59 G N 0.317 109.172 108.800 0.091 0.000 2.459 59 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 59 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 59 G C 1.706 176.659 174.900 0.088 0.000 1.183 59 G CA 1.456 46.599 45.100 0.072 0.000 0.776 59 G HN 0.444 nan 8.290 nan 0.000 0.552 60 A N 0.172 123.010 122.820 0.030 0.000 1.865 60 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 60 A C 2.248 179.848 177.584 0.026 0.000 1.191 60 A CA 1.784 53.803 52.037 -0.030 0.000 0.623 60 A CB -0.862 18.043 19.000 -0.159 0.000 0.826 60 A HN 0.449 nan 8.150 nan 0.000 0.444 61 Y N -0.345 120.005 120.300 0.083 0.000 2.128 61 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 61 Y C 2.786 178.733 175.900 0.079 0.000 1.154 61 Y CA 1.995 60.139 58.100 0.072 0.000 1.149 61 Y CB -0.213 38.272 38.460 0.042 0.000 0.976 61 Y HN 0.221 nan 8.280 nan 0.000 0.505 62 R N -1.066 119.572 120.500 0.229 0.000 2.096 62 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 62 R C 2.131 178.513 176.300 0.137 0.000 1.127 62 R CA 1.706 57.898 56.100 0.153 0.000 0.968 62 R CB -0.676 29.700 30.300 0.126 0.000 0.861 62 R HN 0.333 nan 8.270 nan 0.000 0.440 63 F N 2.118 122.076 119.950 0.014 0.000 2.075 63 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 63 F C 2.118 177.905 175.800 -0.020 0.000 1.113 63 F CA 1.618 59.608 58.000 -0.018 0.000 1.218 63 F CB -0.259 38.714 39.000 -0.045 0.000 0.984 63 F HN -0.071 nan 8.300 nan 0.000 0.472 64 I N -0.063 120.570 120.570 0.105 0.000 2.916 64 I HA -0.128 4.042 4.170 -0.001 0.000 0.267 64 I C 1.658 177.731 176.117 -0.074 0.000 1.263 64 I CA 1.319 62.601 61.300 -0.030 0.000 1.471 64 I CB -0.672 37.371 38.000 0.071 0.000 1.089 64 I HN 0.288 nan 8.210 nan 0.000 0.468 65 R N 1.142 121.622 120.500 -0.032 0.000 2.586 65 R HA 0.239 4.579 4.340 -0.001 0.000 0.336 65 R C 0.088 176.348 176.300 -0.068 0.000 1.060 65 R CA -0.454 55.629 56.100 -0.028 0.000 1.079 65 R CB -0.425 29.894 30.300 0.030 0.000 1.317 65 R HN 0.164 nan 8.270 nan 0.000 0.568 66 N N 2.674 121.285 118.700 -0.149 0.000 2.411 66 N HA 0.108 4.848 4.740 -0.001 0.000 0.259 66 N C -1.712 173.699 175.510 -0.164 0.000 1.103 66 N CA -2.219 50.736 53.050 -0.158 0.000 0.954 66 N CB 1.586 39.939 38.487 -0.223 0.000 1.085 66 N HN 0.036 nan 8.380 nan 0.000 0.485 67 P HA -0.026 nan 4.420 nan 0.000 0.230 67 P C -0.147 177.102 177.300 -0.085 0.000 1.158 67 P CA 1.106 64.157 63.100 -0.081 0.000 0.769 67 P CB 0.239 31.910 31.700 -0.049 0.000 0.807 68 N N -1.099 117.544 118.700 -0.095 0.000 2.270 68 N HA 0.103 4.843 4.740 -0.001 0.000 0.198 68 N C -0.395 175.051 175.510 -0.107 0.000 1.117 68 N CA -0.152 52.851 53.050 -0.079 0.000 0.845 68 N CB 0.434 38.890 38.487 -0.052 0.000 0.980 68 N HN -0.063 nan 8.380 nan 0.000 0.486 69 V N 0.764 120.572 119.914 -0.176 0.000 2.417 69 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 69 V C -0.244 175.737 176.094 -0.187 0.000 1.024 69 V CA -0.758 61.407 62.300 -0.225 0.000 0.861 69 V CB 1.582 33.114 31.823 -0.484 0.000 0.985 69 V HN 0.062 nan 8.190 nan 0.000 0.436 70 S N 4.455 120.078 115.700 -0.128 0.000 2.438 70 S HA 0.528 4.998 4.470 -0.001 0.000 0.293 70 S C 1.237 175.763 174.600 -0.123 0.000 1.141 70 S CA 0.033 58.166 58.200 -0.112 0.000 1.080 70 S CB 1.583 64.742 63.200 -0.069 0.000 0.978 70 S HN 0.993 nan 8.310 nan 0.000 0.479 71 A N 4.172 126.889 122.820 -0.172 0.000 1.948 71 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 71 A C 1.956 179.441 177.584 -0.165 0.000 1.177 71 A CA 2.020 53.930 52.037 -0.212 0.000 0.636 71 A CB -0.910 17.858 19.000 -0.386 0.000 0.815 71 A HN 0.948 nan 8.150 nan 0.000 0.449 72 E N -0.412 119.701 120.200 -0.145 0.000 2.077 72 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 72 E C 2.113 178.706 176.600 -0.012 0.000 0.989 72 E CA 1.119 57.470 56.400 -0.082 0.000 0.800 72 E CB -0.256 29.412 29.700 -0.053 0.000 0.746 72 E HN 0.582 nan 8.360 nan 0.000 0.452 73 A N 0.261 123.074 122.820 -0.012 0.000 2.067 73 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 73 A C 2.052 179.668 177.584 0.053 0.000 1.158 73 A CA 0.784 52.831 52.037 0.018 0.000 0.661 73 A CB -0.407 18.597 19.000 0.007 0.000 0.801 73 A HN 0.285 nan 8.150 nan 0.000 0.452 74 I N -0.928 119.676 120.570 0.056 0.000 2.353 74 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 74 I C 2.684 178.956 176.117 0.259 0.000 1.119 74 I CA 1.008 62.388 61.300 0.133 0.000 1.417 74 I CB -0.189 37.862 38.000 0.085 0.000 1.078 74 I HN 0.289 nan 8.210 nan 0.000 0.421 75 R N 0.542 121.177 120.500 0.225 0.000 2.090 75 R HA -0.138 4.202 4.340 -0.001 0.000 0.228 75 R C 2.261 178.706 176.300 0.241 0.000 1.110 75 R CA 0.915 57.232 56.100 0.361 0.000 0.973 75 R CB -0.290 30.136 30.300 0.210 0.000 0.869 75 R HN 0.264 nan 8.270 nan 0.000 0.440 76 K N 1.261 121.735 120.400 0.123 0.000 2.057 76 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 76 K C 2.109 178.726 176.600 0.027 0.000 1.049 76 K CA 1.438 57.771 56.287 0.077 0.000 0.931 76 K CB -0.120 32.412 32.500 0.053 0.000 0.714 76 K HN 0.140 nan 8.250 nan 0.000 0.440 77 A N 0.654 123.481 122.820 0.012 0.000 1.908 77 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 77 A C 2.323 179.758 177.584 -0.250 0.000 1.181 77 A CA 1.971 53.970 52.037 -0.063 0.000 0.627 77 A CB -1.124 17.887 19.000 0.018 0.000 0.818 77 A HN 0.570 nan 8.150 nan 0.000 0.445 78 G N -1.240 107.307 108.800 -0.422 0.000 2.511 78 G HA2 0.179 4.139 3.960 -0.001 0.000 0.217 78 G HA3 0.179 4.139 3.960 -0.001 0.000 0.217 78 G C 1.570 176.290 174.900 -0.299 0.000 1.133 78 G CA 1.101 45.666 45.100 -0.892 0.000 0.792 78 G HN 0.737 nan 8.290 nan 0.000 0.539 79 A N 0.784 123.580 122.820 -0.041 0.000 1.897 79 A HA 0.106 4.426 4.320 -0.001 0.000 0.215 79 A C 2.330 179.900 177.584 -0.022 0.000 1.181 79 A CA 1.511 53.572 52.037 0.039 0.000 0.620 79 A CB -0.276 18.780 19.000 0.093 0.000 0.821 79 A HN 0.257 nan 8.150 nan 0.000 0.443 80 M N -0.520 119.049 119.600 -0.053 0.000 2.267 80 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 80 M C 2.105 178.357 176.300 -0.080 0.000 1.063 80 M CA 1.772 57.039 55.300 -0.055 0.000 1.090 80 M CB -1.245 31.323 32.600 -0.053 0.000 1.392 80 M HN 0.646 nan 8.290 nan 0.000 0.422 81 Q N -0.046 119.671 119.800 -0.138 0.000 2.096 81 Q HA -0.060 4.280 4.340 -0.001 0.000 0.197 81 Q C 1.814 177.762 176.000 -0.088 0.000 0.964 81 Q CA 2.063 57.776 55.803 -0.150 0.000 0.838 81 Q CB -0.366 28.212 28.738 -0.268 0.000 0.906 81 Q HN 0.438 nan 8.270 nan 0.000 0.444 82 T N 0.208 114.720 114.554 -0.070 0.000 2.635 82 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 82 T C 1.781 176.477 174.700 -0.006 0.000 1.040 82 T CA 1.823 63.908 62.100 -0.025 0.000 1.156 82 T CB -0.613 68.250 68.868 -0.009 0.000 0.863 82 T HN 0.146 nan 8.240 nan 0.000 0.430 83 V N 1.676 121.584 119.914 -0.010 0.000 2.250 83 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 83 V C 2.477 178.573 176.094 0.004 0.000 1.060 83 V CA 2.300 64.601 62.300 0.002 0.000 1.030 83 V CB -0.658 31.163 31.823 -0.004 0.000 0.643 83 V HN 0.485 nan 8.190 nan 0.000 0.445 84 K N -0.289 120.101 120.400 -0.017 0.000 2.020 84 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 84 K C 2.093 178.692 176.600 -0.001 0.000 1.050 84 K CA 1.972 58.245 56.287 -0.022 0.000 0.929 84 K CB -0.313 32.160 32.500 -0.046 0.000 0.714 84 K HN 0.430 nan 8.250 nan 0.000 0.443 85 L N 0.210 121.445 121.223 0.020 0.000 2.131 85 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 85 L C 2.601 179.576 176.870 0.176 0.000 1.092 85 L CA 1.061 55.950 54.840 0.081 0.000 0.759 85 L CB -0.604 41.517 42.059 0.104 0.000 0.903 85 L HN 0.327 nan 8.230 nan 0.000 0.435 86 A N -0.376 122.535 122.820 0.151 0.000 2.019 86 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 86 A C 2.153 179.844 177.584 0.179 0.000 1.164 86 A CA 1.339 53.520 52.037 0.240 0.000 0.644 86 A CB -0.474 18.597 19.000 0.118 0.000 0.805 86 A HN 0.485 nan 8.150 nan 0.000 0.449 87 Q N -0.723 119.105 119.800 0.047 0.000 2.389 87 Q HA -0.257 4.082 4.340 -0.001 0.000 0.213 87 Q C 1.797 177.725 176.000 -0.119 0.000 0.989 87 Q CA 1.685 57.473 55.803 -0.025 0.000 0.891 87 Q CB -0.175 28.536 28.738 -0.045 0.000 0.923 87 Q HN 0.971 nan 8.270 nan 0.000 0.455 88 E N -0.480 119.559 120.200 -0.267 0.000 2.478 88 E HA -0.022 4.328 4.350 -0.001 0.000 0.194 88 E C -0.470 175.606 176.600 -0.872 0.000 1.045 88 E CA -0.113 55.919 56.400 -0.614 0.000 0.868 88 E CB 0.324 29.579 29.700 -0.742 0.000 0.885 88 E HN 0.098 nan 8.360 nan 0.000 0.505 89 F N 0.494 120.415 119.950 -0.048 0.000 2.492 89 F HA 0.385 4.912 4.527 -0.001 0.000 0.327 89 F C -1.659 174.109 175.800 -0.053 0.000 1.079 89 F CA -2.716 55.249 58.000 -0.057 0.000 0.967 89 F CB 1.664 40.625 39.000 -0.065 0.000 1.169 89 F HN -0.167 nan 8.300 nan 0.000 0.472 90 P HA 0.064 nan 4.420 nan 0.000 0.257 90 P C -0.658 176.663 177.300 0.035 0.000 1.241 90 P CA 0.517 63.642 63.100 0.041 0.000 0.816 90 P CB 0.862 32.566 31.700 0.007 0.000 1.150 91 E N 0.035 120.266 120.200 0.053 0.000 2.311 91 E HA 0.494 4.843 4.350 -0.001 0.000 0.281 91 E C -1.598 174.983 176.600 -0.032 0.000 0.905 91 E CA -0.576 55.822 56.400 -0.003 0.000 0.778 91 E CB 1.246 30.921 29.700 -0.042 0.000 1.240 91 E HN -0.135 nan 8.360 nan 0.000 0.410 92 L N 3.179 124.383 121.223 -0.031 0.000 2.327 92 L HA 0.618 4.958 4.340 -0.001 0.000 0.258 92 L C -0.878 175.969 176.870 -0.038 0.000 1.024 92 L CA -0.891 53.911 54.840 -0.063 0.000 0.825 92 L CB 1.690 43.718 42.059 -0.052 0.000 1.386 92 L HN 0.406 nan 8.230 nan 0.000 0.417 93 L N 1.449 122.648 121.223 -0.041 0.000 2.341 93 L HA 0.794 5.134 4.340 -0.001 0.000 0.278 93 L C -0.336 176.532 176.870 -0.003 0.000 1.005 93 L CA -0.745 54.093 54.840 -0.003 0.000 0.818 93 L CB 1.938 44.006 42.059 0.016 0.000 1.259 93 L HN 0.733 nan 8.230 nan 0.000 0.418 94 A N 5.155 127.992 122.820 0.029 0.000 2.316 94 A HA 0.567 4.887 4.320 -0.001 0.000 0.324 94 A C -0.254 177.358 177.584 0.047 0.000 1.375 94 A CA -0.553 51.499 52.037 0.025 0.000 0.882 94 A CB 0.102 19.127 19.000 0.041 0.000 1.152 94 A HN 0.493 nan 8.150 nan 0.000 0.512 95 I N 1.639 122.212 120.570 0.004 0.000 2.471 95 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 95 I C 0.526 176.650 176.117 0.011 0.000 1.079 95 I CA 0.332 61.638 61.300 0.009 0.000 1.398 95 I CB 0.493 38.469 38.000 -0.041 0.000 1.403 95 I HN 0.762 nan 8.210 nan 0.000 0.530 96 E N 4.825 125.082 120.200 0.094 0.000 2.199 96 E HA 0.513 4.863 4.350 -0.001 0.000 0.265 96 E C -1.593 175.080 176.600 0.122 0.000 0.882 96 E CA -0.389 56.048 56.400 0.061 0.000 0.759 96 E CB 1.841 31.675 29.700 0.225 0.000 1.148 96 E HN 0.669 nan 8.360 nan 0.000 0.412 97 D N 1.376 121.709 120.400 -0.112 0.000 2.692 97 D HA 0.397 5.036 4.640 -0.001 0.000 0.290 97 D C -1.591 174.792 176.300 0.138 0.000 1.281 97 D CA -0.206 53.878 54.000 0.141 0.000 0.804 97 D CB 2.143 43.123 40.800 0.299 0.000 1.331 97 D HN 0.314 nan 8.370 nan 0.000 0.432 98 T N 0.262 115.024 114.554 0.346 0.000 2.887 98 T HA 0.725 5.075 4.350 -0.001 0.000 0.288 98 T C -0.658 174.120 174.700 0.130 0.000 1.021 98 T CA -0.537 61.758 62.100 0.324 0.000 1.000 98 T CB 1.844 70.921 68.868 0.347 0.000 1.034 98 T HN 0.290 nan 8.240 nan 0.000 0.467 99 T N 0.762 115.289 114.554 -0.044 0.000 2.812 99 T HA 0.748 5.097 4.350 -0.001 0.000 0.294 99 T C -1.174 173.430 174.700 -0.161 0.000 1.159 99 T CA -0.588 61.342 62.100 -0.284 0.000 1.008 99 T CB 1.382 69.676 68.868 -0.957 0.000 1.289 99 T HN 0.791 nan 8.240 nan 0.000 0.514 100 S N 0.972 116.460 115.700 -0.352 0.000 2.600 100 S HA 0.790 5.260 4.470 -0.001 0.000 0.300 100 S C -1.220 173.013 174.600 -0.612 0.000 1.087 100 S CA -0.901 56.905 58.200 -0.656 0.000 0.965 100 S CB 1.118 63.677 63.200 -1.068 0.000 1.089 100 S HN 0.606 nan 8.310 nan 0.000 0.496 101 L N 2.185 123.048 121.223 -0.599 0.000 2.324 101 L HA 0.513 4.852 4.340 -0.001 0.000 0.274 101 L C 0.073 176.631 176.870 -0.520 0.000 1.012 101 L CA -0.444 54.090 54.840 -0.509 0.000 0.859 101 L CB 1.540 43.442 42.059 -0.261 0.000 1.224 101 L HN 0.786 nan 8.230 nan 0.000 0.429 102 S N 2.723 117.996 115.700 -0.711 0.000 2.480 102 S HA 0.669 5.139 4.470 -0.001 0.000 0.286 102 S C -0.984 173.047 174.600 -0.948 0.000 1.180 102 S CA -0.132 57.680 58.200 -0.647 0.000 1.075 102 S CB 0.410 63.340 63.200 -0.451 0.000 0.996 102 S HN 0.336 nan 8.310 nan 0.000 0.487 103 Y N 2.461 122.664 120.300 -0.162 0.000 2.553 103 Y HA 0.543 5.093 4.550 -0.001 0.000 0.347 103 Y C 0.912 176.745 175.900 -0.110 0.000 1.019 103 Y CA -0.953 57.094 58.100 -0.088 0.000 1.032 103 Y CB 2.027 40.409 38.460 -0.129 0.000 1.284 103 Y HN 0.619 nan 8.280 nan 0.000 0.466 104 R N -0.325 120.260 120.500 0.142 0.000 2.541 104 R HA 0.103 4.443 4.340 -0.001 0.000 0.332 104 R C 0.122 176.475 176.300 0.088 0.000 0.951 104 R CA -0.296 55.837 56.100 0.054 0.000 1.136 104 R CB 0.369 30.688 30.300 0.031 0.000 1.449 104 R HN 0.672 nan 8.270 nan 0.000 0.531 105 H N 0.357 119.455 119.070 0.047 0.000 2.211 105 H HA 0.116 4.672 4.556 -0.001 0.000 0.327 105 H C 0.898 176.222 175.328 -0.007 0.000 1.722 105 H CA -0.285 55.774 56.048 0.019 0.000 1.437 105 H CB 0.416 30.194 29.762 0.025 0.000 1.716 105 H HN -0.201 nan 8.280 nan 0.000 0.618 106 Q N -0.262 119.544 119.800 0.010 0.000 2.061 106 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 106 Q C 2.238 178.134 176.000 -0.174 0.000 0.984 106 Q CA 2.010 57.773 55.803 -0.067 0.000 0.846 106 Q CB -0.646 28.089 28.738 -0.005 0.000 0.902 106 Q HN 0.513 nan 8.270 nan 0.000 0.421 107 V N 0.337 120.080 119.914 -0.285 0.000 2.828 107 V HA -0.249 3.871 4.120 -0.001 0.000 0.260 107 V C 1.917 177.820 176.094 -0.319 0.000 1.101 107 V CA 1.750 63.880 62.300 -0.283 0.000 1.123 107 V CB -0.895 30.750 31.823 -0.298 0.000 0.704 107 V HN 0.534 nan 8.190 nan 0.000 0.493 108 A N -0.487 122.112 122.820 -0.368 0.000 1.958 108 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 108 A C 2.039 179.500 177.584 -0.205 0.000 1.178 108 A CA 2.233 54.107 52.037 -0.272 0.000 0.642 108 A CB -0.660 18.226 19.000 -0.190 0.000 0.816 108 A HN 0.701 nan 8.150 nan 0.000 0.453 109 E N -0.491 119.613 120.200 -0.159 0.000 2.147 109 E HA -0.240 4.110 4.350 -0.001 0.000 0.199 109 E C 1.715 178.240 176.600 -0.125 0.000 1.005 109 E CA 1.588 57.918 56.400 -0.116 0.000 0.810 109 E CB -0.175 29.471 29.700 -0.089 0.000 0.736 109 E HN 0.785 nan 8.360 nan 0.000 0.460 110 E N -0.032 120.077 120.200 -0.152 0.000 2.502 110 E HA 0.024 4.373 4.350 -0.001 0.000 0.194 110 E C 0.540 177.015 176.600 -0.209 0.000 1.062 110 E CA -0.094 56.217 56.400 -0.147 0.000 0.867 110 E CB 0.250 29.873 29.700 -0.128 0.000 0.888 110 E HN 0.190 nan 8.360 nan 0.000 0.510 111 L N -0.434 120.620 121.223 -0.282 0.000 2.657 111 L HA 0.416 4.756 4.340 -0.001 0.000 0.240 111 L C 1.000 177.695 176.870 -0.292 0.000 1.151 111 L CA -0.880 53.712 54.840 -0.413 0.000 0.831 111 L CB 0.272 41.972 42.059 -0.598 0.000 1.539 111 L HN -0.049 nan 8.230 nan 0.000 0.511 112 G N -0.667 107.931 108.800 -0.336 0.000 2.488 112 G HA2 0.287 4.246 3.960 -0.001 0.000 0.318 112 G HA3 0.287 4.246 3.960 -0.001 0.000 0.318 112 G C -0.982 173.842 174.900 -0.128 0.000 1.188 112 G CA -0.579 44.423 45.100 -0.163 0.000 0.944 112 G HN 0.416 nan 8.290 nan 0.000 0.495 113 K N -0.023 120.376 120.400 -0.003 0.000 2.401 113 K HA 0.214 4.534 4.320 -0.001 0.000 0.278 113 K C 0.349 177.021 176.600 0.119 0.000 1.018 113 K CA -0.008 56.305 56.287 0.044 0.000 0.981 113 K CB 0.422 32.981 32.500 0.099 0.000 0.933 113 K HN 0.385 nan 8.250 nan 0.000 0.477 114 L N 2.129 123.378 121.223 0.043 0.000 2.806 114 L HA 0.231 4.570 4.340 -0.001 0.000 0.242 114 L C 1.238 178.217 176.870 0.182 0.000 1.068 114 L CA 0.025 54.919 54.840 0.091 0.000 0.923 114 L CB 0.536 42.426 42.059 -0.281 0.000 1.364 114 L HN 0.801 nan 8.230 nan 0.000 0.511 115 G N -0.523 108.320 108.800 0.071 0.000 3.414 115 G HA2 0.338 4.298 3.960 -0.001 0.000 0.196 115 G HA3 0.338 4.298 3.960 -0.001 0.000 0.196 115 G C -0.372 174.561 174.900 0.055 0.000 1.486 115 G CA -0.048 45.089 45.100 0.062 0.000 0.811 115 G HN 0.006 nan 8.290 nan 0.000 0.704 116 S N -0.220 115.497 115.700 0.028 0.000 2.652 116 S HA 0.292 4.761 4.470 -0.001 0.000 0.270 116 S C 1.668 176.278 174.600 0.016 0.000 1.243 116 S CA -0.543 57.671 58.200 0.023 0.000 0.999 116 S CB 1.452 64.660 63.200 0.013 0.000 0.973 116 S HN 0.347 nan 8.310 nan 0.000 0.544 117 I N 1.057 121.637 120.570 0.017 0.000 2.567 117 I HA -0.243 3.926 4.170 -0.001 0.000 0.257 117 I C 1.712 177.828 176.117 -0.001 0.000 1.184 117 I CA 1.301 62.607 61.300 0.010 0.000 1.451 117 I CB -0.438 37.570 38.000 0.012 0.000 1.089 117 I HN 0.661 nan 8.210 nan 0.000 0.441 118 Q N 0.470 120.269 119.800 -0.002 0.000 2.319 118 Q HA 0.149 4.489 4.340 -0.001 0.000 0.202 118 Q C 0.328 176.319 176.000 -0.014 0.000 0.896 118 Q CA 0.066 55.864 55.803 -0.008 0.000 0.942 118 Q CB -0.104 28.630 28.738 -0.007 0.000 1.083 118 Q HN 0.285 nan 8.270 nan 0.000 0.510 119 K N 0.785 121.176 120.400 -0.015 0.000 2.485 119 K HA 0.166 4.486 4.320 -0.001 0.000 0.277 119 K C 0.691 177.269 176.600 -0.037 0.000 0.990 119 K CA 0.360 56.632 56.287 -0.024 0.000 0.994 119 K CB 0.563 33.049 32.500 -0.024 0.000 0.906 119 K HN 0.234 nan 8.250 nan 0.000 0.488 120 A N 2.140 124.936 122.820 -0.040 0.000 2.072 120 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 120 A C 0.579 178.126 177.584 -0.062 0.000 1.156 120 A CA 0.544 52.554 52.037 -0.045 0.000 0.701 120 A CB 0.311 19.291 19.000 -0.033 0.000 0.816 120 A HN 0.524 nan 8.150 nan 0.000 0.458 121 S N 0.828 116.483 115.700 -0.074 0.000 2.439 121 S HA 0.520 4.990 4.470 -0.001 0.000 0.282 121 S C 0.153 174.671 174.600 -0.137 0.000 1.170 121 S CA -0.320 57.815 58.200 -0.108 0.000 1.054 121 S CB 0.320 63.445 63.200 -0.125 0.000 0.956 121 S HN 0.508 nan 8.310 nan 0.000 0.490 122 R N 1.233 121.641 120.500 -0.154 0.000 2.888 122 R HA 0.860 5.199 4.340 -0.001 0.000 0.264 122 R C 0.352 176.509 176.300 -0.239 0.000 1.045 122 R CA -0.869 55.111 56.100 -0.199 0.000 0.962 122 R CB 2.023 32.216 30.300 -0.177 0.000 1.210 122 R HN 0.744 nan 8.270 nan 0.000 0.479 123 G N -0.205 108.381 108.800 -0.358 0.000 2.566 123 G HA2 0.167 4.126 3.960 -0.001 0.000 0.138 123 G HA3 0.167 4.126 3.960 -0.001 0.000 0.138 123 G C -1.849 172.665 174.900 -0.643 0.000 1.133 123 G CA -0.698 44.151 45.100 -0.418 0.000 1.037 123 G HN 0.354 nan 8.290 nan 0.000 0.491 124 W N -0.771 120.283 121.300 -0.410 0.000 2.902 124 W HA 0.653 5.313 4.660 -0.001 0.000 0.346 124 W C -1.392 174.572 176.519 -0.925 0.000 1.139 124 W CA -0.919 56.119 57.345 -0.513 0.000 1.139 124 W CB 1.959 31.221 29.460 -0.330 0.000 1.439 124 W HN 0.487 nan 8.180 nan 0.000 0.558 125 W N 0.925 121.915 121.300 -0.517 0.000 2.573 125 W HA 0.528 5.187 4.660 -0.000 0.000 0.326 125 W C -0.678 175.368 176.519 -0.788 0.000 1.049 125 W CA -0.640 56.199 57.345 -0.844 0.000 1.220 125 W CB 1.549 30.024 29.460 -1.641 0.000 1.373 125 W HN -0.277 nan 8.180 nan 0.000 0.507 126 V N 2.797 122.557 119.914 -0.256 0.000 2.483 126 V HA 0.185 4.305 4.120 -0.001 0.000 0.297 126 V C -1.050 175.123 176.094 0.133 0.000 1.027 126 V CA -0.949 61.238 62.300 -0.187 0.000 0.855 126 V CB 1.331 32.900 31.823 -0.424 0.000 0.995 126 V HN 0.429 nan 8.190 nan 0.000 0.424 127 H N 2.618 121.779 119.070 0.152 0.000 2.519 127 H HA 0.714 5.269 4.556 -0.001 0.000 0.316 127 H C -0.173 175.230 175.328 0.124 0.000 1.065 127 H CA 0.052 56.191 56.048 0.152 0.000 1.264 127 H CB 1.275 31.129 29.762 0.154 0.000 1.413 127 H HN 0.721 nan 8.280 nan 0.000 0.465 128 S N 3.197 118.795 115.700 -0.169 0.000 2.600 128 S HA 0.608 5.078 4.470 -0.001 0.000 0.300 128 S C -0.988 173.493 174.600 -0.198 0.000 1.087 128 S CA -0.913 57.213 58.200 -0.123 0.000 0.965 128 S CB 2.020 65.190 63.200 -0.050 0.000 1.089 128 S HN 0.380 nan 8.310 nan 0.000 0.496 129 V N 2.335 122.190 119.914 -0.099 0.000 2.443 129 V HA 0.479 4.598 4.120 -0.001 0.000 0.293 129 V C -1.025 174.977 176.094 -0.154 0.000 1.021 129 V CA -0.556 61.699 62.300 -0.075 0.000 0.848 129 V CB 1.147 32.995 31.823 0.041 0.000 0.998 129 V HN 0.735 nan 8.190 nan 0.000 0.424 130 L N 5.637 126.741 121.223 -0.197 0.000 2.305 130 L HA 0.656 4.995 4.340 -0.001 0.000 0.284 130 L C -0.789 175.988 176.870 -0.156 0.000 1.013 130 L CA -0.346 54.337 54.840 -0.261 0.000 0.819 130 L CB 1.395 43.232 42.059 -0.369 0.000 1.227 130 L HN 0.566 nan 8.230 nan 0.000 0.417 131 L N 5.968 127.105 121.223 -0.143 0.000 2.290 131 L HA 0.518 4.858 4.340 -0.001 0.000 0.284 131 L C -0.688 176.100 176.870 -0.137 0.000 1.078 131 L CA 0.301 55.075 54.840 -0.110 0.000 0.815 131 L CB 0.905 42.910 42.059 -0.091 0.000 1.162 131 L HN 0.539 nan 8.230 nan 0.000 0.435 132 L N 2.892 124.039 121.223 -0.127 0.000 2.323 132 L HA 0.564 4.904 4.340 -0.001 0.000 0.265 132 L C -0.499 176.221 176.870 -0.250 0.000 1.012 132 L CA -1.200 53.550 54.840 -0.150 0.000 0.820 132 L CB 2.005 44.047 42.059 -0.027 0.000 1.334 132 L HN 0.524 nan 8.230 nan 0.000 0.427 133 E N 0.415 120.380 120.200 -0.392 0.000 2.200 133 E HA 0.400 4.750 4.350 -0.001 0.000 0.283 133 E C 0.237 176.612 176.600 -0.375 0.000 1.015 133 E CA -0.507 55.570 56.400 -0.539 0.000 0.819 133 E CB 1.651 30.679 29.700 -1.119 0.000 1.081 133 E HN 0.597 nan 8.360 nan 0.000 0.397 134 A N 3.194 125.827 122.820 -0.312 0.000 2.239 134 A HA -0.046 4.273 4.320 -0.001 0.000 0.209 134 A C 1.530 178.707 177.584 -0.678 0.000 1.171 134 A CA 1.043 52.839 52.037 -0.402 0.000 0.768 134 A CB -0.527 18.355 19.000 -0.197 0.000 0.790 134 A HN 0.660 nan 8.150 nan 0.000 0.478 135 T N -0.416 113.826 114.554 -0.521 0.000 2.837 135 T HA -0.037 4.313 4.350 -0.001 0.000 0.248 135 T C 1.901 176.212 174.700 -0.649 0.000 1.033 135 T CA 1.873 63.690 62.100 -0.471 0.000 1.150 135 T CB -0.151 68.602 68.868 -0.191 0.000 0.865 135 T HN 0.626 nan 8.240 nan 0.000 0.425 136 T N -0.537 113.735 114.554 -0.471 0.000 3.023 136 T HA 0.304 4.654 4.350 -0.001 0.000 0.253 136 T C 0.524 175.161 174.700 -0.104 0.000 1.038 136 T CA -0.277 61.665 62.100 -0.263 0.000 0.962 136 T CB -0.269 68.552 68.868 -0.078 0.000 1.018 136 T HN 0.370 nan 8.240 nan 0.000 0.521 137 F N 0.662 120.572 119.950 -0.067 0.000 2.844 137 F HA -0.199 4.328 4.527 -0.001 0.000 0.288 137 F C 0.654 176.413 175.800 -0.068 0.000 0.732 137 F CA -0.364 57.609 58.000 -0.045 0.000 1.378 137 F CB -1.993 37.066 39.000 0.098 0.000 1.597 137 F HN 0.113 nan 8.300 nan 0.000 0.376 138 R N 0.236 120.724 120.500 -0.020 0.000 2.679 138 R HA 0.426 4.765 4.340 -0.001 0.000 0.269 138 R C 0.494 176.730 176.300 -0.107 0.000 1.076 138 R CA 0.005 56.078 56.100 -0.045 0.000 1.160 138 R CB 0.428 30.684 30.300 -0.072 0.000 1.054 138 R HN -0.039 nan 8.270 nan 0.000 0.507 139 T N 1.273 115.776 114.554 -0.085 0.000 2.814 139 T HA 0.083 4.432 4.350 -0.001 0.000 0.297 139 T C 1.314 175.934 174.700 -0.133 0.000 0.956 139 T CA -0.417 61.616 62.100 -0.111 0.000 1.123 139 T CB 1.184 69.993 68.868 -0.099 0.000 0.902 139 T HN 0.292 nan 8.240 nan 0.000 0.528 140 V N 2.227 122.045 119.914 -0.160 0.000 2.672 140 V HA 0.477 4.597 4.120 -0.001 0.000 0.242 140 V C 1.288 177.337 176.094 -0.074 0.000 1.059 140 V CA 1.084 63.306 62.300 -0.130 0.000 1.081 140 V CB -0.535 31.184 31.823 -0.173 0.000 0.752 140 V HN 1.161 nan 8.190 nan 0.000 0.472 141 G N -0.784 107.952 108.800 -0.107 0.000 2.361 141 G HA2 0.207 4.167 3.960 -0.001 0.000 0.305 141 G HA3 0.207 4.167 3.960 -0.001 0.000 0.305 141 G C -1.490 173.323 174.900 -0.145 0.000 1.367 141 G CA -0.993 44.052 45.100 -0.092 0.000 0.951 141 G HN 0.093 nan 8.290 nan 0.000 0.615 142 L N 0.507 121.643 121.223 -0.146 0.000 2.410 142 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 142 L C 1.462 178.306 176.870 -0.043 0.000 1.152 142 L CA -0.502 54.217 54.840 -0.201 0.000 0.855 142 L CB 1.127 42.992 42.059 -0.322 0.000 1.129 142 L HN 0.568 nan 8.230 nan 0.000 0.463 143 L N 3.087 124.283 121.223 -0.046 0.000 2.467 143 L HA 0.276 4.616 4.340 -0.001 0.000 0.213 143 L C 0.024 176.974 176.870 0.134 0.000 1.053 143 L CA 0.813 55.675 54.840 0.036 0.000 0.847 143 L CB -0.005 42.068 42.059 0.023 0.000 1.075 143 L HN 0.761 nan 8.230 nan 0.000 0.479 144 H N -0.749 118.299 119.070 -0.037 0.000 3.068 144 H HA 0.595 5.151 4.556 -0.000 0.000 0.342 144 H C -1.650 173.691 175.328 0.020 0.000 1.284 144 H CA -0.602 55.456 56.048 0.016 0.000 1.181 144 H CB 0.944 30.726 29.762 0.034 0.000 1.898 144 H HN 0.135 nan 8.280 nan 0.000 0.540 145 Q N 2.355 121.676 119.800 -0.798 0.000 2.284 145 Q HA 0.210 4.550 4.340 -0.001 0.000 0.269 145 Q C -1.515 174.293 176.000 -0.320 0.000 1.026 145 Q CA -0.796 54.758 55.803 -0.414 0.000 0.831 145 Q CB 3.054 31.826 28.738 0.056 0.000 1.322 145 Q HN 0.678 nan 8.270 nan 0.000 0.419 146 E N 2.330 122.547 120.200 0.029 0.000 2.176 146 E HA 0.416 4.765 4.350 -0.001 0.000 0.267 146 E C -1.573 175.356 176.600 0.548 0.000 0.893 146 E CA -0.546 56.061 56.400 0.344 0.000 0.761 146 E CB 1.058 31.016 29.700 0.430 0.000 1.133 146 E HN 0.363 nan 8.360 nan 0.000 0.409 147 W N 5.441 126.893 121.300 0.254 0.000 2.529 147 W HA 0.509 5.169 4.660 -0.001 0.000 0.321 147 W C -0.937 175.870 176.519 0.480 0.000 1.047 147 W CA -0.457 57.025 57.345 0.229 0.000 1.216 147 W CB 0.799 30.234 29.460 -0.042 0.000 1.357 147 W HN 0.511 nan 8.180 nan 0.000 0.489 148 W N 3.098 124.725 121.300 0.544 0.000 3.075 148 W HA 0.796 5.455 4.660 -0.000 0.000 0.334 148 W C -1.866 174.963 176.519 0.516 0.000 1.243 148 W CA -1.690 55.951 57.345 0.493 0.000 1.170 148 W CB 1.001 30.648 29.460 0.311 0.000 1.452 148 W HN 0.086 nan 8.180 nan 0.000 0.572 149 M N 3.683 123.579 119.600 0.493 0.000 2.181 149 M HA 0.358 4.837 4.480 -0.001 0.000 0.323 149 M C -0.117 176.447 176.300 0.439 0.000 1.004 149 M CA -0.930 54.505 55.300 0.226 0.000 0.941 149 M CB 2.021 34.665 32.600 0.073 0.000 1.579 149 M HN 0.585 nan 8.290 nan 0.000 0.427 150 R N 5.425 126.169 120.500 0.408 0.000 2.234 150 R HA 0.415 4.755 4.340 -0.001 0.000 0.324 150 R C -2.531 173.908 176.300 0.232 0.000 1.054 150 R CA -1.319 55.046 56.100 0.441 0.000 0.912 150 R CB 0.672 31.284 30.300 0.520 0.000 1.030 150 R HN 0.254 nan 8.270 nan 0.000 0.455 151 P HA -0.021 nan 4.420 nan 0.000 0.269 151 P C -0.334 177.019 177.300 0.088 0.000 1.209 151 P CA -0.116 63.049 63.100 0.108 0.000 0.776 151 P CB 0.730 32.485 31.700 0.090 0.000 0.876 152 D N 0.027 120.460 120.400 0.056 0.000 2.158 152 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 152 D C 0.291 176.618 176.300 0.044 0.000 0.995 152 D CA 1.800 55.826 54.000 0.044 0.000 0.846 152 D CB -0.066 40.748 40.800 0.024 0.000 0.941 152 D HN 0.449 nan 8.370 nan 0.000 0.456 153 D N -1.069 119.356 120.400 0.042 0.000 2.414 153 D HA 0.140 4.780 4.640 -0.001 0.000 0.232 153 D C -1.863 174.462 176.300 0.041 0.000 1.070 153 D CA -2.326 51.695 54.000 0.036 0.000 0.839 153 D CB 1.940 42.756 40.800 0.027 0.000 1.079 153 D HN -0.199 nan 8.370 nan 0.000 0.521 154 P HA -0.174 nan 4.420 nan 0.000 0.217 154 P C 0.965 178.280 177.300 0.026 0.000 1.148 154 P CA 1.104 64.225 63.100 0.035 0.000 0.834 154 P CB 0.143 31.859 31.700 0.027 0.000 0.783 155 A N -0.296 122.537 122.820 0.022 0.000 2.121 155 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 155 A C 1.835 179.432 177.584 0.020 0.000 1.154 155 A CA 1.446 53.494 52.037 0.017 0.000 0.679 155 A CB -0.961 18.048 19.000 0.015 0.000 0.795 155 A HN 0.128 nan 8.150 nan 0.000 0.458 156 D N 0.269 120.686 120.400 0.028 0.000 2.348 156 D HA 0.186 4.825 4.640 -0.001 0.000 0.211 156 D C 0.912 177.235 176.300 0.038 0.000 0.998 156 D CA 0.703 54.723 54.000 0.033 0.000 0.873 156 D CB -0.128 40.694 40.800 0.036 0.000 0.925 156 D HN 0.414 nan 8.370 nan 0.000 0.524 157 A N 1.063 123.904 122.820 0.036 0.000 2.548 157 A HA 0.269 4.588 4.320 -0.001 0.000 0.247 157 A C 1.109 178.699 177.584 0.011 0.000 1.067 157 A CA 0.785 52.839 52.037 0.028 0.000 0.757 157 A CB -0.073 18.933 19.000 0.011 0.000 0.996 157 A HN 0.300 nan 8.150 nan 0.000 0.504 158 D N 1.569 121.975 120.400 0.011 0.000 2.339 158 D HA 0.379 5.019 4.640 -0.001 0.000 0.217 158 D C 0.385 176.673 176.300 -0.020 0.000 1.050 158 D CA 0.745 54.748 54.000 0.005 0.000 0.856 158 D CB -0.167 40.646 40.800 0.023 0.000 0.922 158 D HN 0.921 nan 8.370 nan 0.000 0.518 159 E N -0.847 119.322 120.200 -0.051 0.000 2.584 159 E HA 0.106 4.456 4.350 -0.001 0.000 0.295 159 E C -1.440 175.081 176.600 -0.131 0.000 1.109 159 E CA -0.819 55.531 56.400 -0.082 0.000 0.900 159 E CB 0.809 30.460 29.700 -0.081 0.000 1.195 159 E HN 0.001 nan 8.360 nan 0.000 0.433 160 K N 3.010 123.343 120.400 -0.112 0.000 2.401 160 K HA 0.086 4.406 4.320 -0.001 0.000 0.278 160 K C 0.608 177.078 176.600 -0.217 0.000 1.018 160 K CA -0.040 56.171 56.287 -0.127 0.000 0.981 160 K CB 0.868 33.325 32.500 -0.072 0.000 0.933 160 K HN 0.568 nan 8.250 nan 0.000 0.477 161 E N 1.048 121.091 120.200 -0.261 0.000 2.209 161 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 161 E C 1.640 178.062 176.600 -0.298 0.000 0.993 161 E CA 1.554 57.711 56.400 -0.405 0.000 0.819 161 E CB 0.014 29.536 29.700 -0.296 0.000 0.745 161 E HN 0.656 nan 8.360 nan 0.000 0.477 162 S N 0.247 115.875 115.700 -0.120 0.000 2.447 162 S HA -0.075 4.395 4.470 -0.001 0.000 0.233 162 S C 2.105 176.725 174.600 0.034 0.000 1.006 162 S CA 0.756 58.975 58.200 0.032 0.000 0.957 162 S CB -0.427 62.810 63.200 0.062 0.000 0.773 162 S HN 0.330 nan 8.310 nan 0.000 0.507 163 G N 3.193 111.943 108.800 -0.084 0.000 2.470 163 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 163 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 163 G C 1.395 176.231 174.900 -0.108 0.000 1.121 163 G CA 0.916 45.979 45.100 -0.061 0.000 0.766 163 G HN 0.787 nan 8.290 nan 0.000 0.553 164 K N -0.190 120.025 120.400 -0.308 0.000 2.015 164 K HA -0.249 4.071 4.320 -0.001 0.000 0.216 164 K C 2.088 178.470 176.600 -0.363 0.000 1.052 164 K CA 1.704 57.703 56.287 -0.480 0.000 0.937 164 K CB -0.850 31.070 32.500 -0.966 0.000 0.719 164 K HN 0.435 nan 8.250 nan 0.000 0.446 165 W N 1.227 122.376 121.300 -0.251 0.000 2.308 165 W HA -0.142 4.518 4.660 -0.001 0.000 0.301 165 W C 2.202 178.745 176.519 0.040 0.000 1.220 165 W CA 0.439 57.663 57.345 -0.201 0.000 1.240 165 W CB -0.521 28.540 29.460 -0.664 0.000 1.142 165 W HN 0.042 nan 8.180 nan 0.000 0.521 166 L N 0.223 121.614 121.223 0.281 0.000 2.044 166 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 166 L C 2.653 179.580 176.870 0.096 0.000 1.075 166 L CA 2.013 56.991 54.840 0.229 0.000 0.747 166 L CB -1.572 40.593 42.059 0.176 0.000 0.903 166 L HN 0.012 nan 8.230 nan 0.000 0.435 167 A N -0.438 122.406 122.820 0.040 0.000 1.933 167 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 167 A C 2.518 180.047 177.584 -0.093 0.000 1.175 167 A CA 1.723 53.763 52.037 0.005 0.000 0.628 167 A CB -0.967 18.055 19.000 0.036 0.000 0.814 167 A HN 0.380 nan 8.150 nan 0.000 0.444 168 A N 0.074 122.853 122.820 -0.069 0.000 1.892 168 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 168 A C 2.547 180.004 177.584 -0.211 0.000 1.188 168 A CA 2.505 54.364 52.037 -0.295 0.000 0.631 168 A CB -1.189 17.846 19.000 0.058 0.000 0.822 168 A HN 1.161 nan 8.150 nan 0.000 0.447 169 A N -0.286 122.540 122.820 0.010 0.000 1.908 169 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 169 A C 2.535 180.064 177.584 -0.092 0.000 1.181 169 A CA 2.426 54.468 52.037 0.008 0.000 0.627 169 A CB -1.105 17.941 19.000 0.076 0.000 0.818 169 A HN 1.172 nan 8.150 nan 0.000 0.445 170 A N -0.832 121.933 122.820 -0.093 0.000 1.902 170 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 170 A C 2.325 179.860 177.584 -0.083 0.000 1.181 170 A CA 2.380 54.361 52.037 -0.093 0.000 0.623 170 A CB -1.326 17.646 19.000 -0.047 0.000 0.818 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 T N -0.063 114.414 114.554 -0.128 0.000 2.746 171 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 171 T C 2.205 176.870 174.700 -0.058 0.000 1.039 171 T CA 1.479 63.527 62.100 -0.087 0.000 1.142 171 T CB -0.465 68.336 68.868 -0.111 0.000 0.866 171 T HN 0.435 nan 8.240 nan 0.000 0.444 172 S N 1.910 117.550 115.700 -0.099 0.000 2.377 172 S HA -0.253 4.216 4.470 -0.001 0.000 0.224 172 S C 2.232 176.820 174.600 -0.019 0.000 1.042 172 S CA 1.977 60.154 58.200 -0.039 0.000 1.086 172 S CB -0.408 62.774 63.200 -0.031 0.000 0.995 172 S HN 0.729 nan 8.310 nan 0.000 0.428 173 R N 1.129 121.607 120.500 -0.037 0.000 2.127 173 R HA -0.058 4.281 4.340 -0.001 0.000 0.238 173 R C 2.234 178.529 176.300 -0.009 0.000 1.134 173 R CA 1.548 57.632 56.100 -0.027 0.000 0.975 173 R CB -0.617 29.645 30.300 -0.063 0.000 0.865 173 R HN 0.415 nan 8.270 nan 0.000 0.447 174 L N 0.733 121.950 121.223 -0.010 0.000 2.156 174 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 174 L C 2.187 179.065 176.870 0.013 0.000 1.095 174 L CA 1.480 56.324 54.840 0.006 0.000 0.770 174 L CB -0.142 41.923 42.059 0.009 0.000 0.914 174 L HN 0.083 nan 8.230 nan 0.000 0.439 175 R N -1.678 118.830 120.500 0.015 0.000 2.090 175 R HA 0.080 4.419 4.340 -0.001 0.000 0.219 175 R C 2.040 178.349 176.300 0.014 0.000 1.100 175 R CA 1.095 57.207 56.100 0.020 0.000 0.991 175 R CB -0.200 30.119 30.300 0.033 0.000 0.893 175 R HN 0.283 nan 8.270 nan 0.000 0.443 176 M N 0.134 119.742 119.600 0.013 0.000 2.394 176 M HA 0.077 4.557 4.480 -0.001 0.000 0.264 176 M C 1.428 177.735 176.300 0.012 0.000 1.073 176 M CA 1.096 56.404 55.300 0.013 0.000 1.111 176 M CB -0.980 31.629 32.600 0.014 0.000 1.401 176 M HN 0.352 nan 8.290 nan 0.000 0.448 177 G N 1.357 110.164 108.800 0.012 0.000 2.634 177 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.309 177 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.309 177 G C 0.893 175.802 174.900 0.015 0.000 1.265 177 G CA 1.675 46.783 45.100 0.013 0.000 0.998 177 G HN 0.534 nan 8.290 nan 0.000 0.551 178 S N -0.202 115.505 115.700 0.012 0.000 2.537 178 S HA 0.060 4.530 4.470 -0.001 0.000 0.240 178 S C 2.255 176.862 174.600 0.011 0.000 0.981 178 S CA 2.037 60.244 58.200 0.011 0.000 0.948 178 S CB -0.116 63.088 63.200 0.006 0.000 0.759 178 S HN 0.524 nan 8.310 nan 0.000 0.531 179 M N -0.204 119.404 119.600 0.013 0.000 2.447 179 M HA 0.179 4.658 4.480 -0.001 0.000 0.264 179 M C 1.976 178.288 176.300 0.019 0.000 1.095 179 M CA 0.542 55.852 55.300 0.016 0.000 1.125 179 M CB -0.255 32.357 32.600 0.020 0.000 1.389 179 M HN 0.283 nan 8.290 nan 0.000 0.459 180 M N 0.617 120.229 119.600 0.019 0.000 2.143 180 M HA -0.214 4.266 4.480 -0.001 0.000 0.258 180 M C 2.374 178.688 176.300 0.023 0.000 1.071 180 M CA 2.201 57.514 55.300 0.021 0.000 1.088 180 M CB -0.844 31.768 32.600 0.021 0.000 1.360 180 M HN 0.375 nan 8.290 nan 0.000 0.404 181 S N -1.270 114.442 115.700 0.020 0.000 2.469 181 S HA -0.126 4.344 4.470 -0.001 0.000 0.238 181 S C 1.496 176.102 174.600 0.009 0.000 0.998 181 S CA 1.612 59.822 58.200 0.016 0.000 0.957 181 S CB -0.956 62.251 63.200 0.012 0.000 0.764 181 S HN 0.736 nan 8.310 nan 0.000 0.514 182 N N 0.212 118.919 118.700 0.012 0.000 2.280 182 N HA 0.201 4.941 4.740 -0.001 0.000 0.192 182 N C -0.916 174.600 175.510 0.009 0.000 1.109 182 N CA -0.105 52.951 53.050 0.010 0.000 0.855 182 N CB 0.719 39.218 38.487 0.020 0.000 0.974 182 N HN 0.224 nan 8.380 nan 0.000 0.482 183 V N 2.180 122.104 119.914 0.016 0.000 2.427 183 V HA 0.364 4.484 4.120 -0.001 0.000 0.286 183 V C -0.072 176.041 176.094 0.032 0.000 1.034 183 V CA -0.585 61.728 62.300 0.021 0.000 0.893 183 V CB 1.823 33.663 31.823 0.028 0.000 0.982 183 V HN 0.075 nan 8.190 nan 0.000 0.452 184 I N 4.055 124.645 120.570 0.033 0.000 2.355 184 I HA 0.600 4.769 4.170 -0.001 0.000 0.288 184 I C 0.586 176.763 176.117 0.101 0.000 0.999 184 I CA -0.472 60.859 61.300 0.052 0.000 1.163 184 I CB 1.577 39.590 38.000 0.022 0.000 1.316 184 I HN 0.688 nan 8.210 nan 0.000 0.454 185 A N 6.717 129.640 122.820 0.172 0.000 2.388 185 A HA 0.659 4.979 4.320 -0.001 0.000 0.257 185 A C -0.266 177.461 177.584 0.238 0.000 1.095 185 A CA -0.275 51.891 52.037 0.216 0.000 0.791 185 A CB 0.668 19.847 19.000 0.298 0.000 1.029 185 A HN 0.507 nan 8.150 nan 0.000 0.489 186 V N 1.336 121.372 119.914 0.204 0.000 2.483 186 V HA 0.509 4.628 4.120 -0.001 0.000 0.297 186 V C -0.419 175.811 176.094 0.227 0.000 1.027 186 V CA -0.496 61.929 62.300 0.208 0.000 0.855 186 V CB 0.845 32.736 31.823 0.114 0.000 0.995 186 V HN 1.065 nan 8.190 nan 0.000 0.424 187 C N 2.933 122.401 119.300 0.279 0.000 2.994 187 C HA 0.648 5.108 4.460 -0.001 0.000 0.305 187 C C -0.229 174.919 174.990 0.263 0.000 1.251 187 C CA -1.017 58.141 59.018 0.233 0.000 1.478 187 C CB 1.903 29.664 27.740 0.035 0.000 1.922 187 C HN 1.028 nan 8.230 nan 0.000 0.472 188 D N 0.594 121.118 120.400 0.207 0.000 2.414 188 D HA 0.225 4.865 4.640 -0.001 0.000 0.251 188 D C 1.012 177.304 176.300 -0.014 0.000 1.252 188 D CA -0.589 53.529 54.000 0.197 0.000 0.999 188 D CB 0.516 41.438 40.800 0.204 0.000 1.093 188 D HN 0.478 nan 8.370 nan 0.000 0.515 189 R N -0.783 119.705 120.500 -0.020 0.000 2.159 189 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 189 R C 1.647 177.865 176.300 -0.136 0.000 1.131 189 R CA 1.042 57.082 56.100 -0.099 0.000 0.982 189 R CB -0.291 29.955 30.300 -0.090 0.000 0.868 189 R HN 0.598 nan 8.270 nan 0.000 0.453 190 E N 0.564 120.713 120.200 -0.084 0.000 2.472 190 E HA -0.107 4.243 4.350 -0.001 0.000 0.200 190 E C 0.858 177.226 176.600 -0.387 0.000 1.046 190 E CA 0.651 57.029 56.400 -0.036 0.000 0.871 190 E CB 0.200 30.029 29.700 0.214 0.000 0.806 190 E HN 0.351 nan 8.360 nan 0.000 0.533 191 A N 0.608 122.965 122.820 -0.771 0.000 2.348 191 A HA 0.004 4.324 4.320 -0.001 0.000 0.224 191 A C 0.715 177.937 177.584 -0.603 0.000 1.227 191 A CA -0.264 50.946 52.037 -1.378 0.000 0.885 191 A CB 0.252 18.127 19.000 -1.875 0.000 0.933 191 A HN 0.023 nan 8.150 nan 0.000 0.506 192 D N 1.432 121.668 120.400 -0.274 0.000 2.482 192 D HA 0.260 4.900 4.640 -0.001 0.000 0.244 192 D C -0.704 175.607 176.300 0.019 0.000 1.242 192 D CA 0.580 54.546 54.000 -0.055 0.000 1.097 192 D CB -0.604 40.221 40.800 0.042 0.000 1.109 192 D HN 0.368 nan 8.370 nan 0.000 0.510 193 I N 2.292 122.838 120.570 -0.041 0.000 2.571 193 I HA 0.083 4.253 4.170 -0.001 0.000 0.289 193 I C 1.024 177.152 176.117 0.020 0.000 1.115 193 I CA -0.947 60.347 61.300 -0.009 0.000 1.045 193 I CB 1.943 39.920 38.000 -0.039 0.000 1.238 193 I HN 0.149 nan 8.210 nan 0.000 0.424 194 H N 5.484 124.538 119.070 -0.027 0.000 2.289 194 H HA -0.261 4.294 4.556 -0.001 0.000 0.294 194 H C 2.024 177.342 175.328 -0.016 0.000 1.095 194 H CA 2.771 58.806 56.048 -0.022 0.000 1.256 194 H CB 0.364 30.112 29.762 -0.023 0.000 1.359 194 H HN 0.758 nan 8.280 nan 0.000 0.487 195 A N -0.345 122.460 122.820 -0.024 0.000 1.927 195 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 195 A C 2.387 179.935 177.584 -0.060 0.000 1.185 195 A CA 1.967 53.985 52.037 -0.032 0.000 0.639 195 A CB -1.378 17.662 19.000 0.067 0.000 0.820 195 A HN 0.720 nan 8.150 nan 0.000 0.451 196 Y N 0.329 120.529 120.300 -0.168 0.000 2.153 196 Y HA -0.071 4.479 4.550 -0.000 0.000 0.289 196 Y C 2.024 177.753 175.900 -0.286 0.000 1.127 196 Y CA 1.556 59.547 58.100 -0.181 0.000 1.131 196 Y CB -0.437 37.900 38.460 -0.205 0.000 0.995 196 Y HN 0.212 nan 8.280 nan 0.000 0.505 197 L N 0.039 121.011 121.223 -0.418 0.000 2.013 197 L HA -0.332 4.008 4.340 -0.001 0.000 0.212 197 L C 2.641 179.242 176.870 -0.448 0.000 1.073 197 L CA 2.029 56.528 54.840 -0.568 0.000 0.753 197 L CB -0.840 41.009 42.059 -0.350 0.000 0.890 197 L HN 0.299 nan 8.230 nan 0.000 0.432 198 Q N -0.138 119.399 119.800 -0.438 0.000 2.061 198 Q HA -0.289 4.051 4.340 -0.001 0.000 0.204 198 Q C 1.876 177.768 176.000 -0.181 0.000 0.984 198 Q CA 2.229 57.837 55.803 -0.325 0.000 0.846 198 Q CB -0.047 28.448 28.738 -0.406 0.000 0.902 198 Q HN 0.415 nan 8.270 nan 0.000 0.421 199 D N -0.437 119.854 120.400 -0.181 0.000 2.178 199 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 199 D C 1.654 177.957 176.300 0.004 0.000 0.980 199 D CA 0.963 54.937 54.000 -0.043 0.000 0.842 199 D CB 0.251 41.025 40.800 -0.043 0.000 0.948 199 D HN -0.006 nan 8.370 nan 0.000 0.472 200 K N 0.105 120.351 120.400 -0.257 0.000 2.001 200 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 200 K C 2.360 179.003 176.600 0.071 0.000 1.048 200 K CA 0.523 56.706 56.287 -0.173 0.000 0.932 200 K CB -0.851 31.358 32.500 -0.485 0.000 0.715 200 K HN 0.282 nan 8.250 nan 0.000 0.437 201 L N 0.759 122.017 121.223 0.057 0.000 1.990 201 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 201 L C 2.586 179.487 176.870 0.052 0.000 1.072 201 L CA 1.535 56.440 54.840 0.108 0.000 0.755 201 L CB -0.800 41.300 42.059 0.068 0.000 0.889 201 L HN 0.148 nan 8.230 nan 0.000 0.432 202 A N -0.296 122.531 122.820 0.011 0.000 1.903 202 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 202 A C 1.686 179.195 177.584 -0.127 0.000 1.191 202 A CA 2.073 54.069 52.037 -0.068 0.000 0.638 202 A CB -0.998 17.940 19.000 -0.104 0.000 0.823 202 A HN 0.563 nan 8.150 nan 0.000 0.451 203 H N -0.562 118.498 119.070 -0.018 0.000 2.592 203 H HA 0.188 4.744 4.556 -0.000 0.000 0.291 203 H C 0.159 175.491 175.328 0.007 0.000 1.052 203 H CA 0.161 56.206 56.048 -0.006 0.000 1.175 203 H CB -0.191 29.566 29.762 -0.009 0.000 1.378 203 H HN 0.432 nan 8.280 nan 0.000 0.576 204 N N 1.521 120.279 118.700 0.097 0.000 2.716 204 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 204 N C -0.604 174.960 175.510 0.090 0.000 1.033 204 N CA 0.809 53.902 53.050 0.073 0.000 0.727 204 N CB -0.801 37.711 38.487 0.040 0.000 0.950 204 N HN 0.668 nan 8.380 nan 0.000 0.541 205 E N -0.075 120.206 120.200 0.134 0.000 2.280 205 E HA 0.388 4.738 4.350 -0.001 0.000 0.264 205 E C 0.283 176.971 176.600 0.147 0.000 1.064 205 E CA -0.616 55.858 56.400 0.124 0.000 0.900 205 E CB 1.130 30.891 29.700 0.101 0.000 1.123 205 E HN 0.170 nan 8.360 nan 0.000 0.418 206 R N 1.109 121.669 120.500 0.099 0.000 2.604 206 R HA 0.637 4.977 4.340 -0.001 0.000 0.287 206 R C -0.734 175.646 176.300 0.134 0.000 0.970 206 R CA -0.646 55.449 56.100 -0.009 0.000 0.946 206 R CB 0.805 31.071 30.300 -0.057 0.000 1.127 206 R HN 0.425 nan 8.270 nan 0.000 0.473 207 F N -2.567 117.391 119.950 0.014 0.000 2.770 207 F HA 0.553 5.079 4.527 -0.001 0.000 0.313 207 F C -1.759 174.070 175.800 0.048 0.000 1.154 207 F CA -1.299 56.728 58.000 0.044 0.000 0.923 207 F CB 1.072 40.097 39.000 0.041 0.000 1.301 207 F HN 0.132 nan 8.300 nan 0.000 0.449 208 V N 2.491 122.605 119.914 0.333 0.000 2.488 208 V HA 0.686 4.806 4.120 -0.001 0.000 0.293 208 V C -1.150 175.116 176.094 0.288 0.000 1.027 208 V CA -0.642 61.806 62.300 0.247 0.000 0.862 208 V CB 1.481 33.404 31.823 0.168 0.000 1.008 208 V HN 0.800 nan 8.190 nan 0.000 0.428 209 V N 4.782 124.829 119.914 0.222 0.000 2.638 209 V HA 0.507 4.627 4.120 -0.001 0.000 0.306 209 V C 0.190 176.223 176.094 -0.102 0.000 1.052 209 V CA -0.881 61.471 62.300 0.087 0.000 0.885 209 V CB 2.135 34.007 31.823 0.082 0.000 0.999 209 V HN 0.882 nan 8.190 nan 0.000 0.424 210 R N 2.288 122.632 120.500 -0.260 0.000 2.590 210 R HA 0.268 4.607 4.340 -0.001 0.000 0.274 210 R C 0.338 176.544 176.300 -0.156 0.000 1.061 210 R CA 0.142 56.028 56.100 -0.357 0.000 1.081 210 R CB 0.711 30.726 30.300 -0.475 0.000 0.984 210 R HN 0.759 nan 8.270 nan 0.000 0.448 211 S N 2.431 118.068 115.700 -0.105 0.000 2.474 211 S HA 0.101 4.571 4.470 -0.001 0.000 0.276 211 S C 0.519 175.075 174.600 -0.073 0.000 1.227 211 S CA -0.424 57.751 58.200 -0.041 0.000 1.050 211 S CB 1.032 64.245 63.200 0.022 0.000 0.939 211 S HN 0.760 nan 8.310 nan 0.000 0.490 212 K N 3.616 123.950 120.400 -0.110 0.000 2.230 212 K HA 0.168 4.488 4.320 -0.001 0.000 0.219 212 K C 0.108 176.544 176.600 -0.274 0.000 1.033 212 K CA -0.145 55.987 56.287 -0.257 0.000 0.937 212 K CB -0.215 32.004 32.500 -0.468 0.000 1.018 212 K HN 0.739 nan 8.250 nan 0.000 0.463 213 H N 1.901 120.954 119.070 -0.028 0.000 2.790 213 H HA 0.119 4.675 4.556 -0.001 0.000 0.358 213 H C -2.177 173.138 175.328 -0.022 0.000 1.103 213 H CA -1.556 54.475 56.048 -0.028 0.000 1.426 213 H CB 0.394 30.151 29.762 -0.008 0.000 1.424 213 H HN 0.232 nan 8.280 nan 0.000 0.599 214 P HA 0.281 nan 4.420 nan 0.000 0.287 214 P C -0.110 177.286 177.300 0.159 0.000 1.307 214 P CA -0.144 62.924 63.100 -0.054 0.000 0.777 214 P CB 0.769 32.195 31.700 -0.456 0.000 0.883 215 R N 2.079 122.757 120.500 0.298 0.000 2.787 215 R HA 0.507 4.847 4.340 -0.001 0.000 0.271 215 R C 0.115 176.653 176.300 0.396 0.000 0.993 215 R CA -0.955 55.338 56.100 0.321 0.000 0.993 215 R CB 2.026 32.446 30.300 0.199 0.000 1.155 215 R HN 0.272 nan 8.270 nan 0.000 0.486 216 K N 1.319 121.823 120.400 0.174 0.000 2.185 216 K HA 0.120 4.440 4.320 -0.001 0.000 0.269 216 K C -1.060 175.530 176.600 -0.017 0.000 0.987 216 K CA -0.643 55.621 56.287 -0.038 0.000 0.865 216 K CB 1.605 33.983 32.500 -0.203 0.000 1.090 216 K HN 0.495 nan 8.250 nan 0.000 0.450 217 D N 2.420 122.787 120.400 -0.055 0.000 2.316 217 D HA 0.051 4.691 4.640 -0.001 0.000 0.245 217 D C 1.126 177.349 176.300 -0.128 0.000 1.171 217 D CA -0.287 53.663 54.000 -0.084 0.000 0.856 217 D CB 1.107 41.795 40.800 -0.186 0.000 1.090 217 D HN 0.143 nan 8.370 nan 0.000 0.476 218 V N 3.718 123.582 119.914 -0.083 0.000 2.317 218 V HA -0.263 3.856 4.120 -0.001 0.000 0.251 218 V C 2.158 178.196 176.094 -0.095 0.000 1.065 218 V CA 2.208 64.462 62.300 -0.076 0.000 1.049 218 V CB -0.642 31.156 31.823 -0.042 0.000 0.651 218 V HN 0.688 nan 8.190 nan 0.000 0.450 219 E N 0.183 120.314 120.200 -0.116 0.000 2.216 219 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 219 E C 2.218 178.735 176.600 -0.139 0.000 0.988 219 E CA 1.068 57.403 56.400 -0.109 0.000 0.834 219 E CB -0.046 29.600 29.700 -0.090 0.000 0.772 219 E HN 0.747 nan 8.360 nan 0.000 0.479 220 S N -1.513 114.049 115.700 -0.229 0.000 2.483 220 S HA 0.173 4.643 4.470 -0.001 0.000 0.221 220 S C 1.725 176.233 174.600 -0.154 0.000 1.030 220 S CA 0.468 58.534 58.200 -0.223 0.000 0.925 220 S CB 0.380 63.324 63.200 -0.426 0.000 0.795 220 S HN 0.412 nan 8.310 nan 0.000 0.511 221 G N 1.215 109.917 108.800 -0.163 0.000 2.168 221 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.257 221 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.257 221 G C -0.040 174.751 174.900 -0.183 0.000 0.997 221 G CA 0.804 45.815 45.100 -0.149 0.000 0.708 221 G HN 0.555 nan 8.290 nan 0.000 0.520 222 L N -1.675 119.444 121.223 -0.173 0.000 2.347 222 L HA 0.668 5.008 4.340 -0.001 0.000 0.268 222 L C 0.586 177.379 176.870 -0.128 0.000 1.019 222 L CA -1.590 53.171 54.840 -0.132 0.000 0.806 222 L CB 0.865 42.921 42.059 -0.005 0.000 1.339 222 L HN 0.074 nan 8.230 nan 0.000 0.463 223 Y N 0.117 120.466 120.300 0.081 0.000 2.310 223 Y HA 0.173 4.723 4.550 -0.000 0.000 0.326 223 Y C 1.299 177.297 175.900 0.163 0.000 1.151 223 Y CA -0.738 57.428 58.100 0.110 0.000 1.195 223 Y CB 1.091 39.622 38.460 0.119 0.000 1.210 223 Y HN 0.409 nan 8.280 nan 0.000 0.483 224 L N 1.625 123.058 121.223 0.349 0.000 2.054 224 L HA -0.377 3.963 4.340 -0.001 0.000 0.220 224 L C 2.032 179.076 176.870 0.290 0.000 1.081 224 L CA 1.890 56.908 54.840 0.297 0.000 0.780 224 L CB -0.879 41.326 42.059 0.244 0.000 0.893 224 L HN 0.737 nan 8.230 nan 0.000 0.438 225 Y N 1.395 121.793 120.300 0.164 0.000 2.070 225 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 225 Y C 2.531 178.501 175.900 0.117 0.000 1.148 225 Y CA 1.888 60.056 58.100 0.114 0.000 1.125 225 Y CB -0.542 37.971 38.460 0.089 0.000 0.975 225 Y HN 0.208 nan 8.280 nan 0.000 0.492 226 D N -1.255 119.266 120.400 0.202 0.000 2.133 226 D HA -0.243 4.396 4.640 -0.001 0.000 0.195 226 D C 2.060 178.396 176.300 0.061 0.000 0.997 226 D CA 2.004 56.052 54.000 0.081 0.000 0.840 226 D CB -0.512 40.418 40.800 0.216 0.000 0.947 226 D HN 0.517 nan 8.370 nan 0.000 0.452 227 H N 0.875 119.959 119.070 0.022 0.000 2.326 227 H HA 0.004 4.560 4.556 -0.001 0.000 0.301 227 H C 2.277 177.586 175.328 -0.032 0.000 1.081 227 H CA 1.183 57.232 56.048 0.002 0.000 1.334 227 H CB -0.554 29.226 29.762 0.030 0.000 1.385 227 H HN 0.054 nan 8.280 nan 0.000 0.504 228 L N 0.261 121.401 121.223 -0.140 0.000 2.046 228 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 228 L C 2.554 179.288 176.870 -0.227 0.000 1.077 228 L CA 1.342 56.043 54.840 -0.231 0.000 0.747 228 L CB -0.415 41.587 42.059 -0.096 0.000 0.896 228 L HN 0.212 nan 8.230 nan 0.000 0.432 229 K N 0.260 120.482 120.400 -0.297 0.000 2.218 229 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 229 K C 1.346 177.839 176.600 -0.179 0.000 1.046 229 K CA 1.130 57.222 56.287 -0.324 0.000 0.933 229 K CB -0.310 31.910 32.500 -0.466 0.000 0.728 229 K HN 0.444 nan 8.250 nan 0.000 0.454 230 N N 0.683 119.299 118.700 -0.140 0.000 2.336 230 N HA -0.033 4.707 4.740 -0.001 0.000 0.189 230 N C 0.180 175.637 175.510 -0.089 0.000 1.113 230 N CA 0.366 53.366 53.050 -0.084 0.000 0.858 230 N CB 0.332 38.804 38.487 -0.025 0.000 0.970 230 N HN 0.135 nan 8.380 nan 0.000 0.471 231 Q N 1.539 121.258 119.800 -0.134 0.000 2.340 231 Q HA 0.287 4.627 4.340 -0.001 0.000 0.249 231 Q C -2.103 173.853 176.000 -0.072 0.000 0.957 231 Q CA -1.822 53.911 55.803 -0.116 0.000 0.882 231 Q CB 0.141 28.788 28.738 -0.151 0.000 1.235 231 Q HN 0.146 nan 8.270 nan 0.000 0.439 232 P HA -0.050 nan 4.420 nan 0.000 0.266 232 P C -0.278 177.005 177.300 -0.028 0.000 1.195 232 P CA 0.048 63.129 63.100 -0.032 0.000 0.768 232 P CB 0.523 32.210 31.700 -0.022 0.000 0.838 233 E N 2.343 122.530 120.200 -0.021 0.000 2.366 233 E HA 0.026 4.376 4.350 -0.001 0.000 0.266 233 E C 0.701 177.301 176.600 -0.001 0.000 1.015 233 E CA -0.271 56.122 56.400 -0.012 0.000 0.906 233 E CB 0.203 29.897 29.700 -0.011 0.000 0.979 233 E HN 0.394 nan 8.360 nan 0.000 0.443 234 L N 3.762 124.990 121.223 0.009 0.000 2.240 234 L HA 0.165 4.505 4.340 -0.001 0.000 0.211 234 L C 1.261 178.146 176.870 0.024 0.000 1.106 234 L CA 0.962 55.811 54.840 0.016 0.000 0.793 234 L CB -0.342 41.731 42.059 0.025 0.000 0.927 234 L HN 0.859 nan 8.230 nan 0.000 0.446 235 G N -1.405 107.414 108.800 0.031 0.000 2.347 235 G HA2 0.333 4.293 3.960 -0.001 0.000 0.224 235 G HA3 0.333 4.293 3.960 -0.001 0.000 0.224 235 G C -0.876 174.056 174.900 0.053 0.000 1.318 235 G CA -0.320 44.801 45.100 0.036 0.000 1.016 235 G HN 0.285 nan 8.290 nan 0.000 0.469 236 G N -1.816 107.029 108.800 0.076 0.000 2.706 236 G HA2 0.954 4.914 3.960 -0.001 0.000 0.307 236 G HA3 0.954 4.914 3.960 -0.001 0.000 0.307 236 G C -1.292 173.732 174.900 0.207 0.000 1.307 236 G CA 0.410 45.564 45.100 0.090 0.000 0.790 236 G HN 2.015 nan 8.290 nan 0.000 0.503 237 Y N -2.465 117.825 120.300 -0.016 0.000 2.670 237 Y HA 0.814 5.364 4.550 -0.001 0.000 0.334 237 Y C -0.901 174.986 175.900 -0.021 0.000 1.185 237 Y CA -1.283 56.809 58.100 -0.014 0.000 1.053 237 Y CB 1.280 39.734 38.460 -0.011 0.000 1.298 237 Y HN 0.542 nan 8.280 nan 0.000 0.459 238 Q N 2.285 122.163 119.800 0.130 0.000 2.394 238 Q HA 0.708 5.047 4.340 -0.001 0.000 0.273 238 Q C -1.166 174.889 176.000 0.091 0.000 1.089 238 Q CA -1.198 54.612 55.803 0.011 0.000 0.812 238 Q CB 3.505 32.257 28.738 0.024 0.000 1.353 238 Q HN 0.789 nan 8.270 nan 0.000 0.438 239 I N -2.387 118.196 120.570 0.021 0.000 2.785 239 I HA 0.638 4.808 4.170 -0.001 0.000 0.302 239 I C -0.786 175.352 176.117 0.034 0.000 1.069 239 I CA -0.745 60.593 61.300 0.063 0.000 1.045 239 I CB 2.504 40.561 38.000 0.095 0.000 1.236 239 I HN 0.305 nan 8.210 nan 0.000 0.429 240 S N 5.100 120.831 115.700 0.053 0.000 2.520 240 S HA 0.590 5.059 4.470 -0.001 0.000 0.324 240 S C -0.431 174.194 174.600 0.041 0.000 1.069 240 S CA -0.546 57.678 58.200 0.039 0.000 1.121 240 S CB 0.157 63.382 63.200 0.041 0.000 0.971 240 S HN 0.457 nan 8.310 nan 0.000 0.463 241 I N 7.189 127.773 120.570 0.024 0.000 2.301 241 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 241 I C -1.980 174.145 176.117 0.014 0.000 1.046 241 I CA -2.169 59.142 61.300 0.020 0.000 1.282 241 I CB 0.899 38.904 38.000 0.007 0.000 1.409 241 I HN 0.359 nan 8.210 nan 0.000 0.484 242 P HA 0.006 nan 4.420 nan 0.000 0.272 242 P C -0.723 176.579 177.300 0.004 0.000 1.230 242 P CA -0.433 62.676 63.100 0.014 0.000 0.788 242 P CB 0.608 32.321 31.700 0.021 0.000 0.949 243 Q N 1.856 121.658 119.800 0.004 0.000 2.394 243 Q HA 0.189 4.528 4.340 -0.001 0.000 0.248 243 Q C -0.284 175.713 176.000 -0.005 0.000 0.992 243 Q CA 0.331 56.133 55.803 -0.001 0.000 0.888 243 Q CB 0.526 29.264 28.738 0.000 0.000 1.257 243 Q HN 0.638 nan 8.270 nan 0.000 0.462 244 K N -0.183 120.212 120.400 -0.009 0.000 2.642 244 K HA 0.592 4.912 4.320 -0.001 0.000 0.290 244 K C -0.989 175.604 176.600 -0.013 0.000 1.006 244 K CA -0.790 55.489 56.287 -0.012 0.000 0.869 244 K CB 0.436 32.925 32.500 -0.019 0.000 1.499 244 K HN 0.589 nan 8.250 nan 0.000 0.403 245 G N 0.592 109.384 108.800 -0.013 0.000 2.425 245 G HA2 0.556 4.516 3.960 -0.001 0.000 0.302 245 G HA3 0.556 4.516 3.960 -0.001 0.000 0.302 245 G C -1.176 173.715 174.900 -0.015 0.000 1.159 245 G CA -0.742 44.351 45.100 -0.013 0.000 0.865 245 G HN 0.284 nan 8.290 nan 0.000 0.515 246 V N 1.054 120.960 119.914 -0.013 0.000 2.638 246 V HA 0.494 4.614 4.120 -0.001 0.000 0.306 246 V C -0.492 175.595 176.094 -0.011 0.000 1.052 246 V CA -0.576 61.716 62.300 -0.013 0.000 0.885 246 V CB 2.016 33.832 31.823 -0.012 0.000 0.999 246 V HN 0.585 nan 8.190 nan 0.000 0.424 247 V N 3.815 123.723 119.914 -0.011 0.000 2.540 247 V HA 0.626 4.746 4.120 -0.001 0.000 0.302 247 V C -1.104 174.985 176.094 -0.008 0.000 1.035 247 V CA -0.638 61.656 62.300 -0.010 0.000 0.873 247 V CB 2.099 33.915 31.823 -0.011 0.000 0.992 247 V HN 1.055 nan 8.190 nan 0.000 0.428 248 D N 2.792 123.188 120.400 -0.007 0.000 2.358 248 D HA 0.606 5.246 4.640 -0.001 0.000 0.253 248 D C -0.059 176.238 176.300 -0.005 0.000 1.288 248 D CA 0.186 54.183 54.000 -0.005 0.000 0.950 248 D CB 1.246 42.044 40.800 -0.004 0.000 1.197 248 D HN 1.000 nan 8.370 nan 0.000 0.550 253 R N 2.505 123.001 120.500 -0.007 0.000 2.539 253 R HA 0.305 4.644 4.340 -0.001 0.000 0.275 253 R C -0.769 175.527 176.300 -0.007 0.000 1.077 253 R CA -0.028 56.067 56.100 -0.008 0.000 1.097 253 R CB 0.632 30.927 30.300 -0.008 0.000 1.018 253 R HN 0.336 nan 8.270 nan 0.000 0.483 254 K N -0.053 120.342 120.400 -0.008 0.000 2.688 254 K HA 0.140 4.460 4.320 -0.001 0.000 0.270 254 K C -1.647 174.949 176.600 -0.008 0.000 1.013 254 K CA -0.879 55.404 56.287 -0.007 0.000 0.924 254 K CB 0.536 33.032 32.500 -0.006 0.000 1.378 254 K HN 0.391 nan 8.250 nan 0.000 0.402 255 N N 1.329 120.024 118.700 -0.007 0.000 2.482 255 N HA 0.176 4.916 4.740 -0.001 0.000 0.260 255 N C -0.852 174.653 175.510 -0.008 0.000 1.236 255 N CA -0.373 52.673 53.050 -0.008 0.000 0.938 255 N CB 0.801 39.284 38.487 -0.007 0.000 1.128 255 N HN 0.563 nan 8.380 nan 0.000 0.448 256 R N 3.367 123.862 120.500 -0.009 0.000 2.547 256 R HA 0.339 4.679 4.340 -0.001 0.000 0.280 256 R C -2.770 173.525 176.300 -0.007 0.000 1.630 256 R CA -1.822 54.273 56.100 -0.009 0.000 1.470 256 R CB 0.593 30.886 30.300 -0.012 0.000 1.178 256 R HN 0.548 nan 8.270 nan 0.000 0.591 257 P HA -0.002 nan 4.420 nan 0.000 0.269 257 P C -0.299 176.999 177.300 -0.003 0.000 1.211 257 P CA 0.048 63.145 63.100 -0.004 0.000 0.781 257 P CB 0.598 32.295 31.700 -0.004 0.000 0.877 258 A N 2.698 125.518 122.820 -0.001 0.000 2.313 258 A HA 0.594 4.914 4.320 -0.001 0.000 0.261 258 A C 0.578 178.162 177.584 0.000 0.000 1.090 258 A CA -0.021 52.017 52.037 0.002 0.000 0.807 258 A CB 0.132 19.136 19.000 0.006 0.000 1.055 258 A HN 0.796 nan 8.150 nan 0.000 0.492 259 R N -0.543 119.958 120.500 0.001 0.000 2.765 259 R HA 0.515 4.855 4.340 -0.001 0.000 0.277 259 R C -1.794 174.504 176.300 -0.002 0.000 1.028 259 R CA -0.920 55.178 56.100 -0.003 0.000 0.860 259 R CB 0.708 31.003 30.300 -0.008 0.000 1.270 259 R HN 0.459 nan 8.270 nan 0.000 0.484 260 K N 0.640 121.035 120.400 -0.007 0.000 2.130 260 K HA 0.748 5.068 4.320 -0.001 0.000 0.268 260 K C -1.242 175.341 176.600 -0.029 0.000 0.983 260 K CA -0.130 56.151 56.287 -0.010 0.000 0.893 260 K CB 2.131 34.626 32.500 -0.008 0.000 1.066 260 K HN 0.711 nan 8.250 nan 0.000 0.450 261 A N 1.521 124.313 122.820 -0.047 0.000 2.449 261 A HA 0.607 4.926 4.320 -0.001 0.000 0.302 261 A C -1.287 176.220 177.584 -0.130 0.000 1.048 261 A CA -0.814 51.173 52.037 -0.084 0.000 0.708 261 A CB 1.479 20.421 19.000 -0.097 0.000 1.274 261 A HN 0.596 nan 8.150 nan 0.000 0.410 262 S N 1.388 117.002 115.700 -0.143 0.000 2.449 262 S HA 0.704 5.174 4.470 -0.001 0.000 0.310 262 S C -0.722 173.722 174.600 -0.260 0.000 1.096 262 S CA -0.440 57.650 58.200 -0.183 0.000 1.095 262 S CB 0.780 63.914 63.200 -0.109 0.000 1.007 262 S HN 0.512 nan 8.310 nan 0.000 0.474 263 L N 2.217 123.173 121.223 -0.446 0.000 2.342 263 L HA 0.685 5.025 4.340 -0.001 0.000 0.271 263 L C 0.354 177.020 176.870 -0.340 0.000 1.008 263 L CA -0.482 54.062 54.840 -0.493 0.000 0.818 263 L CB 2.006 43.526 42.059 -0.899 0.000 1.296 263 L HN 0.738 nan 8.230 nan 0.000 0.427 264 S N 2.815 118.407 115.700 -0.180 0.000 2.480 264 S HA 0.701 5.171 4.470 -0.001 0.000 0.286 264 S C -0.677 173.922 174.600 -0.001 0.000 1.180 264 S CA -0.643 57.516 58.200 -0.067 0.000 1.075 264 S CB 0.625 63.798 63.200 -0.045 0.000 0.996 264 S HN 0.566 nan 8.310 nan 0.000 0.487 265 L N 4.014 125.271 121.223 0.057 0.000 2.325 265 L HA 0.709 5.049 4.340 -0.001 0.000 0.278 265 L C 0.108 177.006 176.870 0.047 0.000 1.023 265 L CA -0.673 54.228 54.840 0.102 0.000 0.811 265 L CB 1.550 43.702 42.059 0.155 0.000 1.249 265 L HN 0.831 nan 8.230 nan 0.000 0.431 266 R N 1.428 121.952 120.500 0.040 0.000 2.629 266 R HA 0.495 4.835 4.340 -0.001 0.000 0.266 266 R C -1.367 174.933 176.300 0.001 0.000 1.051 266 R CA -0.512 55.589 56.100 0.002 0.000 0.895 266 R CB 2.420 32.702 30.300 -0.030 0.000 1.246 266 R HN 0.771 nan 8.270 nan 0.000 0.459 267 S N -0.008 115.679 115.700 -0.021 0.000 2.794 267 S HA 0.983 5.452 4.470 -0.001 0.000 0.299 267 S C -0.460 174.109 174.600 -0.053 0.000 1.179 267 S CA -0.347 57.840 58.200 -0.020 0.000 0.838 267 S CB 2.638 65.838 63.200 0.000 0.000 1.206 267 S HN 0.943 nan 8.310 nan 0.000 0.523 268 G N -0.158 108.624 108.800 -0.029 0.000 2.328 268 G HA2 0.455 4.415 3.960 -0.001 0.000 0.299 268 G HA3 0.455 4.415 3.960 -0.001 0.000 0.299 268 G C -1.706 173.214 174.900 0.032 0.000 1.435 268 G CA -1.061 44.026 45.100 -0.021 0.000 0.865 268 G HN 0.764 nan 8.290 nan 0.000 0.601 269 R N -0.664 119.873 120.500 0.061 0.000 2.531 269 R HA 0.801 5.141 4.340 -0.001 0.000 0.273 269 R C 0.378 176.757 176.300 0.133 0.000 1.070 269 R CA -0.242 55.904 56.100 0.077 0.000 1.112 269 R CB 0.643 30.980 30.300 0.061 0.000 1.049 269 R HN 0.879 nan 8.270 nan 0.000 0.508 270 I N -2.162 118.475 120.570 0.112 0.000 3.102 270 I HA 0.572 4.742 4.170 -0.001 0.000 0.310 270 I C -1.286 174.879 176.117 0.080 0.000 1.246 270 I CA -0.774 60.599 61.300 0.122 0.000 0.979 270 I CB 2.885 40.981 38.000 0.159 0.000 1.267 270 I HN 0.434 nan 8.210 nan 0.000 0.451 271 T N 4.072 118.658 114.554 0.054 0.000 2.937 271 T HA 0.603 4.953 4.350 -0.001 0.000 0.297 271 T C -0.530 174.193 174.700 0.038 0.000 0.991 271 T CA -0.478 61.648 62.100 0.043 0.000 0.990 271 T CB 1.391 70.272 68.868 0.021 0.000 0.991 271 T HN 0.466 nan 8.240 nan 0.000 0.440 272 L N 3.112 124.374 121.223 0.065 0.000 2.360 272 L HA 0.468 4.808 4.340 -0.001 0.000 0.271 272 L C 1.886 178.780 176.870 0.040 0.000 1.057 272 L CA -1.030 53.850 54.840 0.067 0.000 0.803 272 L CB 1.125 43.262 42.059 0.129 0.000 1.207 272 L HN 0.710 nan 8.230 nan 0.000 0.445 273 K N 1.354 121.755 120.400 0.002 0.000 1.978 273 K HA -0.160 4.160 4.320 -0.001 0.000 0.214 273 K C 0.157 176.724 176.600 -0.055 0.000 1.049 273 K CA 1.072 57.339 56.287 -0.033 0.000 0.939 273 K CB -0.246 32.222 32.500 -0.053 0.000 0.721 273 K HN 0.500 nan 8.250 nan 0.000 0.441 274 Q N 0.721 120.426 119.800 -0.158 0.000 2.247 274 Q HA 0.207 4.546 4.340 -0.001 0.000 0.288 274 Q C 0.852 176.879 176.000 0.045 0.000 1.079 274 Q CA 1.050 56.664 55.803 -0.315 0.000 0.932 274 Q CB 0.472 28.505 28.738 -1.176 0.000 1.133 274 Q HN 0.638 nan 8.270 nan 0.000 0.377 275 G N 3.213 112.053 108.800 0.067 0.000 2.238 275 G HA2 -0.480 3.479 3.960 -0.001 0.000 0.270 275 G HA3 -0.480 3.479 3.960 -0.001 0.000 0.270 275 G C 0.358 175.307 174.900 0.081 0.000 0.977 275 G CA 0.388 45.560 45.100 0.119 0.000 0.639 275 G HN 0.897 nan 8.290 nan 0.000 0.544 276 N N -0.497 118.243 118.700 0.067 0.000 2.681 276 N HA -0.169 4.571 4.740 -0.001 0.000 0.259 276 N C 0.215 175.762 175.510 0.061 0.000 1.066 276 N CA 1.106 54.184 53.050 0.046 0.000 0.717 276 N CB -1.007 37.493 38.487 0.023 0.000 0.885 276 N HN 1.427 nan 8.380 nan 0.000 0.547 277 I N -1.696 118.930 120.570 0.093 0.000 2.437 277 I HA 0.571 4.741 4.170 -0.001 0.000 0.298 277 I C -0.043 176.119 176.117 0.076 0.000 0.984 277 I CA -0.371 60.979 61.300 0.083 0.000 1.214 277 I CB 1.900 39.951 38.000 0.086 0.000 1.365 277 I HN 0.001 nan 8.210 nan 0.000 0.469 278 T N 7.715 122.308 114.554 0.064 0.000 2.859 278 T HA 0.746 5.095 4.350 -0.001 0.000 0.281 278 T C -0.235 174.511 174.700 0.077 0.000 1.005 278 T CA -0.427 61.711 62.100 0.063 0.000 1.025 278 T CB 1.635 70.529 68.868 0.043 0.000 0.977 278 T HN 0.642 nan 8.240 nan 0.000 0.458 279 L N 0.664 121.936 121.223 0.081 0.000 2.947 279 L HA 0.754 5.093 4.340 -0.001 0.000 0.272 279 L C -1.458 175.449 176.870 0.062 0.000 1.071 279 L CA -1.083 53.806 54.840 0.081 0.000 0.987 279 L CB 0.738 42.894 42.059 0.161 0.000 1.577 279 L HN 0.283 nan 8.230 nan 0.000 0.373 280 N N -0.128 118.593 118.700 0.036 0.000 2.432 280 N HA 0.922 5.662 4.740 -0.001 0.000 0.292 280 N C -1.160 174.380 175.510 0.050 0.000 1.193 280 N CA 0.059 53.126 53.050 0.029 0.000 0.878 280 N CB 2.048 40.528 38.487 -0.013 0.000 1.252 280 N HN 1.102 nan 8.380 nan 0.000 0.520 281 A N -0.014 122.835 122.820 0.049 0.000 2.572 281 A HA 0.727 5.047 4.320 -0.001 0.000 0.295 281 A C -1.353 176.259 177.584 0.047 0.000 1.072 281 A CA -0.507 51.567 52.037 0.062 0.000 0.691 281 A CB 1.118 20.173 19.000 0.091 0.000 1.291 281 A HN 0.296 nan 8.150 nan 0.000 0.404 282 V N 1.058 121.008 119.914 0.061 0.000 2.876 282 V HA 0.711 4.831 4.120 -0.001 0.000 0.312 282 V C -1.246 174.908 176.094 0.101 0.000 1.085 282 V CA -0.567 61.774 62.300 0.069 0.000 0.945 282 V CB 1.769 33.634 31.823 0.071 0.000 1.017 282 V HN 0.979 nan 8.190 nan 0.000 0.428 283 L N 3.763 125.046 121.223 0.100 0.000 2.415 283 L HA 0.900 5.239 4.340 -0.001 0.000 0.268 283 L C -0.090 176.862 176.870 0.136 0.000 0.984 283 L CA -0.512 54.408 54.840 0.132 0.000 0.853 283 L CB 1.019 43.141 42.059 0.105 0.000 1.215 283 L HN 0.800 nan 8.230 nan 0.000 0.419 284 A N 4.356 127.284 122.820 0.181 0.000 2.290 284 A HA 0.746 5.065 4.320 -0.001 0.000 0.310 284 A C -0.466 177.156 177.584 0.063 0.000 1.202 284 A CA -0.374 51.746 52.037 0.139 0.000 0.837 284 A CB 0.592 19.710 19.000 0.196 0.000 1.139 284 A HN 0.766 nan 8.150 nan 0.000 0.509 285 E N 2.189 122.387 120.200 -0.004 0.000 2.290 285 E HA 0.289 4.639 4.350 -0.001 0.000 0.274 285 E C -0.753 175.800 176.600 -0.079 0.000 0.889 285 E CA -0.516 55.883 56.400 -0.003 0.000 0.760 285 E CB 1.281 31.035 29.700 0.090 0.000 1.206 285 E HN 0.759 nan 8.360 nan 0.000 0.419 286 E N 4.145 124.293 120.200 -0.087 0.000 2.392 286 E HA 0.148 4.498 4.350 -0.001 0.000 0.264 286 E C -0.618 175.940 176.600 -0.070 0.000 1.024 286 E CA -0.088 56.246 56.400 -0.110 0.000 0.903 286 E CB 0.583 30.223 29.700 -0.099 0.000 0.963 286 E HN 0.390 nan 8.360 nan 0.000 0.432 287 I N 2.891 123.410 120.570 -0.086 0.000 2.493 287 I HA 0.202 4.372 4.170 -0.001 0.000 0.298 287 I C 0.066 176.155 176.117 -0.046 0.000 0.998 287 I CA -1.033 60.234 61.300 -0.056 0.000 1.137 287 I CB 1.454 39.421 38.000 -0.055 0.000 1.310 287 I HN 0.559 nan 8.210 nan 0.000 0.445 288 N N 2.609 121.292 118.700 -0.029 0.000 2.686 288 N HA -0.123 4.617 4.740 -0.001 0.000 0.261 288 N C -2.359 173.135 175.510 -0.026 0.000 1.001 288 N CA 0.174 53.210 53.050 -0.023 0.000 0.764 288 N CB -1.222 37.252 38.487 -0.022 0.000 0.898 288 N HN 0.437 nan 8.380 nan 0.000 0.544 289 P HA 0.223 nan 4.420 nan 0.000 0.272 289 P C -1.892 175.398 177.300 -0.016 0.000 1.223 289 P CA -0.725 62.361 63.100 -0.024 0.000 0.784 289 P CB 0.058 31.747 31.700 -0.019 0.000 0.923 290 P HA 0.139 nan 4.420 nan 0.000 0.273 290 P C 0.095 177.390 177.300 -0.008 0.000 1.258 290 P CA -0.016 63.077 63.100 -0.012 0.000 0.802 290 P CB 0.510 32.203 31.700 -0.011 0.000 1.040 294 T N 3.113 117.667 114.554 -0.001 0.000 2.867 294 T HA 0.479 4.828 4.350 -0.001 0.000 0.297 294 T C -2.093 172.607 174.700 0.000 0.000 0.989 294 T CA -0.470 61.632 62.100 0.002 0.000 1.159 294 T CB 0.244 69.118 68.868 0.010 0.000 0.928 294 T HN 0.427 nan 8.240 nan 0.000 0.538 295 P HA 0.265 nan 4.420 nan 0.000 0.276 295 P C -0.124 177.173 177.300 -0.004 0.000 1.243 295 P CA -0.529 62.566 63.100 -0.009 0.000 0.768 295 P CB 0.296 31.994 31.700 -0.003 0.000 0.856 296 L N 2.869 124.074 121.223 -0.030 0.000 2.461 296 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 296 L C 0.894 177.746 176.870 -0.030 0.000 1.197 296 L CA 0.314 55.129 54.840 -0.041 0.000 0.836 296 L CB -0.173 41.805 42.059 -0.135 0.000 1.105 296 L HN 0.421 nan 8.230 nan 0.000 0.477 297 K N 2.204 122.632 120.400 0.047 0.000 2.587 297 K HA 0.373 4.693 4.320 -0.001 0.000 0.256 297 K C -2.335 174.477 176.600 0.353 0.000 0.974 297 K CA -0.614 55.744 56.287 0.118 0.000 0.855 297 K CB 1.263 33.827 32.500 0.106 0.000 1.292 297 K HN 0.382 nan 8.250 nan 0.000 0.444 298 W N 4.776 126.133 121.300 0.095 0.000 2.785 298 W HA 0.541 5.201 4.660 -0.001 0.000 0.333 298 W C -1.152 175.401 176.519 0.056 0.000 1.062 298 W CA -1.034 56.352 57.345 0.068 0.000 1.233 298 W CB 1.483 30.994 29.460 0.084 0.000 1.413 298 W HN 0.440 nan 8.180 nan 0.000 0.489 299 L N 4.628 125.993 121.223 0.238 0.000 2.377 299 L HA 0.521 4.860 4.340 -0.001 0.000 0.270 299 L C -1.108 175.783 176.870 0.036 0.000 0.991 299 L CA -0.440 54.488 54.840 0.145 0.000 0.851 299 L CB 0.707 42.853 42.059 0.145 0.000 1.218 299 L HN 0.250 nan 8.230 nan 0.000 0.420 300 L N 5.566 126.807 121.223 0.030 0.000 2.296 300 L HA 0.511 4.850 4.340 -0.001 0.000 0.286 300 L C -0.592 176.297 176.870 0.030 0.000 1.023 300 L CA -0.670 54.141 54.840 -0.048 0.000 0.812 300 L CB 1.677 43.686 42.059 -0.083 0.000 1.223 300 L HN 0.465 nan 8.230 nan 0.000 0.421 301 L N 2.880 124.137 121.223 0.058 0.000 2.276 301 L HA 0.585 4.925 4.340 -0.001 0.000 0.286 301 L C 0.155 177.158 176.870 0.222 0.000 1.061 301 L CA 0.079 55.011 54.840 0.153 0.000 0.807 301 L CB 1.592 43.761 42.059 0.184 0.000 1.177 301 L HN 0.648 nan 8.230 nan 0.000 0.429 302 T N -0.348 114.268 114.554 0.104 0.000 2.843 302 T HA 0.236 4.585 4.350 -0.001 0.000 0.302 302 T C 0.632 175.068 174.700 -0.439 0.000 1.232 302 T CA -0.093 61.895 62.100 -0.187 0.000 1.009 302 T CB 1.764 70.554 68.868 -0.131 0.000 1.254 302 T HN 0.623 nan 8.240 nan 0.000 0.504 303 S N 0.926 116.076 115.700 -0.916 0.000 2.524 303 S HA 0.231 4.701 4.470 -0.001 0.000 0.216 303 S C 0.488 174.895 174.600 -0.321 0.000 0.987 303 S CA -0.224 57.582 58.200 -0.656 0.000 0.909 303 S CB -0.048 62.657 63.200 -0.824 0.000 0.781 303 S HN 0.663 nan 8.310 nan 0.000 0.521 304 E N 2.590 122.629 120.200 -0.268 0.000 2.342 304 E HA 0.375 4.725 4.350 -0.001 0.000 0.257 304 E C -2.706 173.838 176.600 -0.093 0.000 1.150 304 E CA -2.516 53.795 56.400 -0.148 0.000 0.926 304 E CB -0.284 29.348 29.700 -0.113 0.000 1.074 304 E HN 0.170 nan 8.360 nan 0.000 0.449 305 P HA -0.001 nan 4.420 nan 0.000 0.271 305 P C 0.494 177.775 177.300 -0.031 0.000 1.216 305 P CA 0.198 63.274 63.100 -0.041 0.000 0.776 305 P CB 0.565 32.245 31.700 -0.034 0.000 0.881 306 V N -0.744 119.158 119.914 -0.020 0.000 3.432 306 V HA 0.147 4.267 4.120 -0.001 0.000 0.290 306 V C 1.735 177.826 176.094 -0.005 0.000 1.591 306 V CA 0.297 62.591 62.300 -0.010 0.000 1.069 306 V CB -0.498 31.322 31.823 -0.005 0.000 0.892 306 V HN 0.371 nan 8.190 nan 0.000 0.436 307 E N 3.254 123.449 120.200 -0.007 0.000 2.049 307 E HA -0.154 4.196 4.350 -0.001 0.000 0.198 307 E C 1.398 177.996 176.600 -0.003 0.000 1.007 307 E CA 1.895 58.292 56.400 -0.005 0.000 0.809 307 E CB -0.114 29.582 29.700 -0.006 0.000 0.749 307 E HN 0.926 nan 8.360 nan 0.000 0.450 308 S N -0.501 115.198 115.700 -0.003 0.000 2.610 308 S HA 0.111 4.580 4.470 -0.001 0.000 0.273 308 S C 1.083 175.685 174.600 0.004 0.000 1.274 308 S CA -0.486 57.714 58.200 -0.000 0.000 1.023 308 S CB 1.661 64.861 63.200 -0.002 0.000 0.962 308 S HN 0.347 nan 8.310 nan 0.000 0.523 309 L N 2.215 123.443 121.223 0.008 0.000 2.043 309 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 309 L C 2.478 179.354 176.870 0.010 0.000 1.075 309 L CA 2.592 57.441 54.840 0.016 0.000 0.752 309 L CB -1.278 40.795 42.059 0.022 0.000 0.891 309 L HN 0.936 nan 8.230 nan 0.000 0.432 310 A N -1.308 121.515 122.820 0.004 0.000 1.969 310 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 310 A C 2.173 179.753 177.584 -0.008 0.000 1.169 310 A CA 1.592 53.628 52.037 -0.002 0.000 0.635 310 A CB -0.501 18.498 19.000 -0.001 0.000 0.810 310 A HN 0.686 nan 8.150 nan 0.000 0.445 311 Q N -0.436 119.360 119.800 -0.007 0.000 2.020 311 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 311 Q C 2.498 178.492 176.000 -0.009 0.000 0.982 311 Q CA 1.455 57.251 55.803 -0.011 0.000 0.838 311 Q CB -0.446 28.285 28.738 -0.012 0.000 0.899 311 Q HN 0.664 nan 8.270 nan 0.000 0.423 312 A N 1.237 124.055 122.820 -0.002 0.000 1.859 312 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 312 A C 2.076 179.656 177.584 -0.007 0.000 1.198 312 A CA 1.434 53.475 52.037 0.006 0.000 0.629 312 A CB -1.018 17.994 19.000 0.021 0.000 0.830 312 A HN 0.354 nan 8.150 nan 0.000 0.446 313 L N -1.104 120.102 121.223 -0.030 0.000 2.261 313 L HA -0.219 4.120 4.340 -0.001 0.000 0.216 313 L C 2.739 179.573 176.870 -0.059 0.000 1.114 313 L CA 1.684 56.472 54.840 -0.087 0.000 0.777 313 L CB -0.402 41.606 42.059 -0.084 0.000 0.910 313 L HN 0.531 nan 8.230 nan 0.000 0.440 314 R N -0.144 120.341 120.500 -0.025 0.000 2.073 314 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 314 R C 2.045 178.344 176.300 -0.001 0.000 1.120 314 R CA 1.296 57.389 56.100 -0.012 0.000 0.967 314 R CB -0.641 29.653 30.300 -0.010 0.000 0.862 314 R HN 0.039 nan 8.270 nan 0.000 0.436 315 V N 1.085 121.003 119.914 0.007 0.000 2.255 315 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 315 V C 2.314 178.458 176.094 0.084 0.000 1.051 315 V CA 1.807 64.127 62.300 0.034 0.000 1.018 315 V CB -0.465 31.375 31.823 0.028 0.000 0.641 315 V HN 0.323 nan 8.190 nan 0.000 0.445 316 I N 0.149 120.766 120.570 0.077 0.000 2.264 316 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 316 I C 2.346 178.557 176.117 0.156 0.000 1.111 316 I CA 1.902 63.300 61.300 0.163 0.000 1.382 316 I CB -1.186 36.810 38.000 -0.007 0.000 1.060 316 I HN 0.414 nan 8.210 nan 0.000 0.418 317 D N 1.031 121.448 120.400 0.029 0.000 2.084 317 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 317 D C 2.324 178.589 176.300 -0.059 0.000 0.990 317 D CA 1.083 55.077 54.000 -0.010 0.000 0.826 317 D CB -0.098 40.680 40.800 -0.036 0.000 0.971 317 D HN 0.247 nan 8.370 nan 0.000 0.453 318 I N -0.173 120.360 120.570 -0.062 0.000 2.087 318 I HA -0.370 3.799 4.170 -0.001 0.000 0.240 318 I C 2.217 178.315 176.117 -0.033 0.000 1.054 318 I CA 1.433 62.677 61.300 -0.093 0.000 1.311 318 I CB -0.461 37.544 38.000 0.009 0.000 1.024 318 I HN 0.136 nan 8.210 nan 0.000 0.402 319 Y N 1.548 121.812 120.300 -0.060 0.000 2.256 319 Y HA -0.278 4.271 4.550 -0.001 0.000 0.288 319 Y C 2.630 178.364 175.900 -0.277 0.000 1.155 319 Y CA 1.946 59.979 58.100 -0.112 0.000 1.203 319 Y CB -0.584 37.829 38.460 -0.078 0.000 0.980 319 Y HN 0.101 nan 8.280 nan 0.000 0.530 320 T N -0.855 113.584 114.554 -0.191 0.000 3.098 320 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 320 T C 0.726 174.720 174.700 -1.177 0.000 1.145 320 T CA 1.334 62.998 62.100 -0.726 0.000 1.092 320 T CB -0.368 68.328 68.868 -0.287 0.000 0.908 320 T HN 0.442 nan 8.240 nan 0.000 0.526 321 H N -0.018 118.548 119.070 -0.839 0.000 2.539 321 H HA 0.317 4.873 4.556 -0.000 0.000 0.269 321 H C 2.140 177.093 175.328 -0.625 0.000 0.980 321 H CA -0.008 55.627 56.048 -0.688 0.000 1.152 321 H CB 0.027 29.513 29.762 -0.460 0.000 1.407 321 H HN 0.145 nan 8.280 nan 0.000 0.564 322 R N 0.292 120.337 120.500 -0.758 0.000 2.103 322 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 322 R C 0.985 177.161 176.300 -0.206 0.000 1.142 322 R CA 1.609 57.409 56.100 -0.500 0.000 0.960 322 R CB -0.136 29.766 30.300 -0.664 0.000 0.858 322 R HN 0.418 nan 8.270 nan 0.000 0.439 323 W N 0.453 121.649 121.300 -0.174 0.000 2.359 323 W HA -0.162 4.498 4.660 -0.000 0.000 0.275 323 W C 1.879 178.356 176.519 -0.071 0.000 1.217 323 W CA 0.431 57.716 57.345 -0.100 0.000 1.196 323 W CB -0.934 28.477 29.460 -0.082 0.000 1.129 323 W HN 0.168 nan 8.180 nan 0.000 0.566 324 R N 0.650 121.157 120.500 0.011 0.000 2.117 324 R HA -0.164 4.176 4.340 -0.001 0.000 0.243 324 R C 2.185 178.488 176.300 0.005 0.000 1.143 324 R CA 1.690 57.790 56.100 -0.001 0.000 0.968 324 R CB -0.916 29.351 30.300 -0.055 0.000 0.863 324 R HN 0.234 nan 8.270 nan 0.000 0.444 325 I N 0.679 121.234 120.570 -0.024 0.000 2.315 325 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 325 I C 1.260 177.274 176.117 -0.172 0.000 1.117 325 I CA 1.486 62.731 61.300 -0.092 0.000 1.404 325 I CB -0.007 37.923 38.000 -0.116 0.000 1.071 325 I HN 0.242 nan 8.210 nan 0.000 0.419 326 E N 0.582 120.776 120.200 -0.010 0.000 2.268 326 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 326 E C 1.755 178.414 176.600 0.098 0.000 0.995 326 E CA 0.994 57.444 56.400 0.083 0.000 0.836 326 E CB -0.221 29.593 29.700 0.190 0.000 0.763 326 E HN 0.694 nan 8.360 nan 0.000 0.491 327 E N 0.301 120.561 120.200 0.100 0.000 2.208 327 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 327 E C 1.821 178.439 176.600 0.031 0.000 0.988 327 E CA 0.371 56.858 56.400 0.144 0.000 0.828 327 E CB -0.235 29.568 29.700 0.172 0.000 0.763 327 E HN 0.179 nan 8.360 nan 0.000 0.478 328 F N 1.886 121.740 119.950 -0.161 0.000 2.146 328 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 328 F C 1.879 177.647 175.800 -0.053 0.000 1.096 328 F CA 1.704 59.569 58.000 -0.226 0.000 1.275 328 F CB -0.496 38.314 39.000 -0.316 0.000 1.008 328 F HN -0.000 nan 8.300 nan 0.000 0.480 329 H N -0.295 118.597 119.070 -0.296 0.000 2.319 329 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 329 H C 2.288 177.509 175.328 -0.179 0.000 1.092 329 H CA 1.680 57.556 56.048 -0.288 0.000 1.302 329 H CB -0.163 29.574 29.762 -0.043 0.000 1.373 329 H HN 0.225 nan 8.280 nan 0.000 0.497 330 K N 0.698 121.147 120.400 0.081 0.000 2.057 330 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 330 K C 2.391 179.081 176.600 0.150 0.000 1.049 330 K CA 0.992 57.369 56.287 0.151 0.000 0.931 330 K CB -0.081 32.598 32.500 0.297 0.000 0.714 330 K HN 0.248 nan 8.250 nan 0.000 0.440 331 A N 0.234 123.018 122.820 -0.060 0.000 1.972 331 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 331 A C 1.855 179.340 177.584 -0.164 0.000 1.169 331 A CA 1.294 53.096 52.037 -0.392 0.000 0.635 331 A CB -0.828 17.656 19.000 -0.859 0.000 0.810 331 A HN 0.662 nan 8.150 nan 0.000 0.446 332 W N 0.796 121.830 121.300 -0.443 0.000 2.407 332 W HA -0.000 4.660 4.660 -0.001 0.000 0.305 332 W C 1.844 178.235 176.519 -0.213 0.000 1.196 332 W CA 1.538 58.649 57.345 -0.391 0.000 1.311 332 W CB -0.372 28.697 29.460 -0.653 0.000 1.135 332 W HN 0.277 nan 8.180 nan 0.000 0.514 333 K N -0.920 119.425 120.400 -0.091 0.000 2.049 333 K HA -0.021 4.299 4.320 -0.001 0.000 0.214 333 K C 2.060 178.627 176.600 -0.056 0.000 1.026 333 K CA 1.936 58.115 56.287 -0.181 0.000 0.954 333 K CB -1.156 31.213 32.500 -0.217 0.000 0.838 333 K HN -0.274 nan 8.250 nan 0.000 0.450 334 T N 0.552 115.107 114.554 0.001 0.000 2.620 334 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 334 T C 1.853 176.620 174.700 0.112 0.000 1.044 334 T CA 1.919 64.054 62.100 0.058 0.000 1.161 334 T CB -0.853 68.073 68.868 0.097 0.000 0.862 334 T HN 0.556 nan 8.240 nan 0.000 0.438 335 G N 0.403 109.319 108.800 0.194 0.000 2.404 335 G HA2 0.089 4.049 3.960 -0.001 0.000 0.214 335 G HA3 0.089 4.049 3.960 -0.001 0.000 0.214 335 G C 1.701 176.620 174.900 0.030 0.000 1.189 335 G CA 0.791 46.008 45.100 0.194 0.000 0.789 335 G HN 0.600 nan 8.290 nan 0.000 0.533 336 A N -0.654 122.172 122.820 0.011 0.000 2.132 336 A HA 0.469 4.789 4.320 -0.001 0.000 0.213 336 A C 1.855 179.464 177.584 0.042 0.000 1.154 336 A CA 1.387 53.435 52.037 0.018 0.000 0.753 336 A CB -0.303 18.752 19.000 0.092 0.000 0.826 336 A HN 1.733 nan 8.150 nan 0.000 0.469 337 G N -1.537 107.275 108.800 0.020 0.000 2.203 337 G HA2 0.043 4.002 3.960 -0.001 0.000 0.231 337 G HA3 0.043 4.002 3.960 -0.001 0.000 0.231 337 G C 0.962 175.854 174.900 -0.013 0.000 1.058 337 G CA 0.804 45.908 45.100 0.007 0.000 0.781 337 G HN 1.260 nan 8.290 nan 0.000 0.496 338 A N 0.021 122.777 122.820 -0.106 0.000 1.883 338 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 338 A C 1.869 179.407 177.584 -0.076 0.000 1.186 338 A CA 2.103 54.019 52.037 -0.202 0.000 0.624 338 A CB -0.248 18.302 19.000 -0.751 0.000 0.822 338 A HN 0.631 nan 8.150 nan 0.000 0.444 339 E N -1.021 119.071 120.200 -0.179 0.000 2.494 339 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 339 E C 1.687 178.280 176.600 -0.011 0.000 1.074 339 E CA -0.113 56.168 56.400 -0.198 0.000 0.867 339 E CB 0.088 29.533 29.700 -0.425 0.000 0.924 339 E HN 0.475 nan 8.360 nan 0.000 0.502 340 R N 0.354 120.871 120.500 0.028 0.000 2.290 340 R HA 0.064 4.404 4.340 -0.001 0.000 0.197 340 R C 0.212 176.546 176.300 0.057 0.000 0.913 340 R CA 0.102 56.220 56.100 0.030 0.000 1.040 340 R CB 0.404 30.713 30.300 0.016 0.000 0.992 340 R HN 0.108 nan 8.270 nan 0.000 0.500 341 Q N 1.054 120.926 119.800 0.119 0.000 2.364 341 Q HA 0.040 4.380 4.340 -0.001 0.000 0.267 341 Q C 0.403 176.422 176.000 0.032 0.000 0.999 341 Q CA 0.605 56.468 55.803 0.100 0.000 0.886 341 Q CB 0.684 29.505 28.738 0.138 0.000 1.243 341 Q HN -0.059 nan 8.270 nan 0.000 0.415 342 R N 1.932 122.400 120.500 -0.054 0.000 2.748 342 R HA 0.240 4.579 4.340 -0.001 0.000 0.395 342 R C -0.324 175.966 176.300 -0.017 0.000 1.128 342 R CA -0.599 55.332 56.100 -0.280 0.000 1.042 342 R CB -0.045 30.050 30.300 -0.341 0.000 1.392 342 R HN 0.543 nan 8.270 nan 0.000 0.582 343 M N 0.710 120.371 119.600 0.101 0.000 2.247 343 M HA -0.051 4.429 4.480 -0.001 0.000 0.318 343 M C 1.252 177.650 176.300 0.163 0.000 1.054 343 M CA 1.054 56.430 55.300 0.127 0.000 1.117 343 M CB 0.388 33.050 32.600 0.103 0.000 1.515 343 M HN 0.094 nan 8.290 nan 0.000 0.442 344 E N 0.810 121.073 120.200 0.104 0.000 2.474 344 E HA 0.145 4.494 4.350 -0.001 0.000 0.195 344 E C -0.386 176.227 176.600 0.021 0.000 1.039 344 E CA 0.250 56.697 56.400 0.078 0.000 0.881 344 E CB 0.354 30.091 29.700 0.062 0.000 0.970 344 E HN 0.416 nan 8.360 nan 0.000 0.486 345 K N 0.294 120.707 120.400 0.022 0.000 2.501 345 K HA 0.191 4.511 4.320 -0.001 0.000 0.252 345 K C -2.297 174.320 176.600 0.028 0.000 0.934 345 K CA -2.275 54.015 56.287 0.005 0.000 0.797 345 K CB 2.295 34.801 32.500 0.010 0.000 1.270 345 K HN -0.294 nan 8.250 nan 0.000 0.431 346 P HA -0.268 nan 4.420 nan 0.000 0.216 346 P C 0.391 177.820 177.300 0.215 0.000 1.167 346 P CA 1.548 64.726 63.100 0.130 0.000 0.914 346 P CB 0.236 31.983 31.700 0.078 0.000 0.793 347 D N -1.329 119.137 120.400 0.111 0.000 2.133 347 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 347 D C 1.697 178.000 176.300 0.005 0.000 0.997 347 D CA 1.106 55.131 54.000 0.043 0.000 0.840 347 D CB -1.035 39.764 40.800 -0.001 0.000 0.947 347 D HN 0.171 nan 8.370 nan 0.000 0.452 348 N N 0.438 119.152 118.700 0.024 0.000 2.043 348 N HA -0.137 4.602 4.740 -0.001 0.000 0.193 348 N C 1.859 177.392 175.510 0.038 0.000 1.037 348 N CA 0.393 53.455 53.050 0.020 0.000 0.851 348 N CB -0.728 37.785 38.487 0.044 0.000 1.027 348 N HN 0.133 nan 8.380 nan 0.000 0.422 349 L N 1.898 123.171 121.223 0.083 0.000 2.013 349 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 349 L C 2.254 179.163 176.870 0.066 0.000 1.073 349 L CA 1.746 56.648 54.840 0.103 0.000 0.753 349 L CB -0.916 41.236 42.059 0.154 0.000 0.890 349 L HN 0.283 nan 8.230 nan 0.000 0.432 350 E N -0.871 119.328 120.200 -0.001 0.000 2.038 350 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 350 E C 2.379 178.816 176.600 -0.272 0.000 1.000 350 E CA 1.388 57.582 56.400 -0.343 0.000 0.803 350 E CB -0.084 29.301 29.700 -0.525 0.000 0.750 350 E HN 0.422 nan 8.360 nan 0.000 0.448 351 R N -0.246 120.153 120.500 -0.169 0.000 2.096 351 R HA -0.215 4.125 4.340 -0.001 0.000 0.240 351 R C 2.484 178.782 176.300 -0.002 0.000 1.139 351 R CA 2.071 58.096 56.100 -0.125 0.000 0.952 351 R CB -0.348 29.863 30.300 -0.148 0.000 0.854 351 R HN 0.268 nan 8.270 nan 0.000 0.436 352 M N 0.336 119.961 119.600 0.041 0.000 2.067 352 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 352 M C 1.882 178.288 176.300 0.176 0.000 1.069 352 M CA 1.698 57.059 55.300 0.102 0.000 1.117 352 M CB -0.056 32.595 32.600 0.085 0.000 1.334 352 M HN -0.050 nan 8.290 nan 0.000 0.407 353 V N -0.091 119.949 119.914 0.209 0.000 2.626 353 V HA -0.191 3.929 4.120 -0.001 0.000 0.252 353 V C 2.249 178.694 176.094 0.585 0.000 1.067 353 V CA 1.795 64.320 62.300 0.376 0.000 1.081 353 V CB -1.288 30.736 31.823 0.335 0.000 0.686 353 V HN 0.557 nan 8.190 nan 0.000 0.468 354 S N 0.221 116.138 115.700 0.362 0.000 2.383 354 S HA -0.046 4.423 4.470 -0.001 0.000 0.227 354 S C 1.917 176.747 174.600 0.383 0.000 1.026 354 S CA 1.359 59.765 58.200 0.343 0.000 0.981 354 S CB -0.245 62.973 63.200 0.031 0.000 0.818 354 S HN 0.517 nan 8.310 nan 0.000 0.472 355 I N 1.725 122.493 120.570 0.329 0.000 2.179 355 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 355 I C 2.006 178.389 176.117 0.444 0.000 1.088 355 I CA 1.259 62.783 61.300 0.373 0.000 1.357 355 I CB -0.664 37.438 38.000 0.170 0.000 1.051 355 I HN 0.256 nan 8.210 nan 0.000 0.409 356 L N 0.901 122.354 121.223 0.383 0.000 2.261 356 L HA -0.188 4.152 4.340 -0.001 0.000 0.216 356 L C 2.783 179.810 176.870 0.262 0.000 1.114 356 L CA 1.365 56.432 54.840 0.379 0.000 0.777 356 L CB -0.785 41.523 42.059 0.416 0.000 0.910 356 L HN 0.374 nan 8.230 nan 0.000 0.440 357 S N 0.020 115.747 115.700 0.044 0.000 2.382 357 S HA -0.184 4.286 4.470 -0.001 0.000 0.228 357 S C 1.805 176.129 174.600 -0.460 0.000 1.027 357 S CA 1.025 58.762 58.200 -0.772 0.000 0.991 357 S CB -0.831 61.711 63.200 -1.096 0.000 0.823 357 S HN 0.338 nan 8.310 nan 0.000 0.469 358 F N 1.958 122.006 119.950 0.163 0.000 2.075 358 F HA -0.040 4.487 4.527 -0.001 0.000 0.297 358 F C 2.731 178.684 175.800 0.254 0.000 1.113 358 F CA 1.042 59.206 58.000 0.273 0.000 1.218 358 F CB -0.989 38.285 39.000 0.458 0.000 0.984 358 F HN 0.033 nan 8.300 nan 0.000 0.472 359 V N 0.386 120.527 119.914 0.378 0.000 2.380 359 V HA -0.380 3.740 4.120 -0.001 0.000 0.251 359 V C 2.566 178.594 176.094 -0.111 0.000 1.063 359 V CA 1.764 64.094 62.300 0.051 0.000 1.055 359 V CB -1.472 30.392 31.823 0.068 0.000 0.657 359 V HN 0.414 nan 8.190 nan 0.000 0.455 360 A N -0.059 122.735 122.820 -0.044 0.000 1.865 360 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 360 A C 2.410 179.910 177.584 -0.139 0.000 1.191 360 A CA 2.397 54.363 52.037 -0.118 0.000 0.623 360 A CB -0.884 18.060 19.000 -0.093 0.000 0.826 360 A HN 0.342 nan 8.150 nan 0.000 0.444 361 V N 0.045 119.940 119.914 -0.031 0.000 2.324 361 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 361 V C 2.662 178.672 176.094 -0.139 0.000 1.060 361 V CA 2.488 64.743 62.300 -0.075 0.000 1.042 361 V CB -0.884 30.900 31.823 -0.064 0.000 0.650 361 V HN 0.664 nan 8.190 nan 0.000 0.450 362 R N -0.291 120.105 120.500 -0.173 0.000 2.083 362 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 362 R C 2.335 178.450 176.300 -0.308 0.000 1.137 362 R CA 1.743 57.644 56.100 -0.332 0.000 0.951 362 R CB -0.354 29.508 30.300 -0.730 0.000 0.851 362 R HN 0.453 nan 8.270 nan 0.000 0.434 363 L N 0.566 121.576 121.223 -0.355 0.000 2.043 363 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 363 L C 2.425 179.142 176.870 -0.255 0.000 1.075 363 L CA 1.414 56.056 54.840 -0.329 0.000 0.752 363 L CB -0.434 41.337 42.059 -0.481 0.000 0.891 363 L HN 0.329 nan 8.230 nan 0.000 0.432 364 L N -1.065 119.948 121.223 -0.350 0.000 2.056 364 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 364 L C 2.614 179.413 176.870 -0.118 0.000 1.078 364 L CA 1.181 55.853 54.840 -0.280 0.000 0.749 364 L CB -0.472 41.418 42.059 -0.282 0.000 0.901 364 L HN 0.292 nan 8.230 nan 0.000 0.433 365 Q N -0.176 119.547 119.800 -0.129 0.000 2.226 365 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 365 Q C 2.340 178.279 176.000 -0.102 0.000 0.975 365 Q CA 1.110 56.856 55.803 -0.096 0.000 0.866 365 Q CB -0.118 28.568 28.738 -0.087 0.000 0.915 365 Q HN 0.451 nan 8.270 nan 0.000 0.440 366 L N 0.422 121.573 121.223 -0.120 0.000 2.046 366 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 366 L C 2.659 179.480 176.870 -0.083 0.000 1.077 366 L CA 1.515 56.252 54.840 -0.171 0.000 0.747 366 L CB -0.344 41.625 42.059 -0.151 0.000 0.896 366 L HN 0.182 nan 8.230 nan 0.000 0.432 367 R N 0.210 120.752 120.500 0.069 0.000 2.075 367 R HA -0.194 4.146 4.340 -0.001 0.000 0.232 367 R C 2.048 178.446 176.300 0.164 0.000 1.126 367 R CA 1.691 57.912 56.100 0.203 0.000 0.963 367 R CB -0.287 30.150 30.300 0.229 0.000 0.858 367 R HN 0.379 nan 8.270 nan 0.000 0.435 368 E N 0.526 120.765 120.200 0.065 0.000 2.171 368 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 368 E C 1.936 178.518 176.600 -0.030 0.000 0.997 368 E CA 1.810 58.230 56.400 0.033 0.000 0.810 368 E CB -0.025 29.672 29.700 -0.005 0.000 0.738 368 E HN 0.543 nan 8.360 nan 0.000 0.467 369 S N -0.086 115.521 115.700 -0.155 0.000 2.423 369 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 369 S C 1.477 175.843 174.600 -0.391 0.000 1.014 369 S CA 0.723 58.725 58.200 -0.329 0.000 0.965 369 S CB -0.340 62.591 63.200 -0.448 0.000 0.785 369 S HN 0.227 nan 8.310 nan 0.000 0.495 370 F N 1.900 121.907 119.950 0.095 0.000 2.732 370 F HA 0.315 4.842 4.527 -0.000 0.000 0.303 370 F C 0.926 176.814 175.800 0.147 0.000 1.110 370 F CA -0.221 57.869 58.000 0.150 0.000 1.355 370 F CB -0.083 39.032 39.000 0.192 0.000 1.081 370 F HN 0.044 nan 8.300 nan 0.000 0.565 371 T N 3.042 117.693 114.554 0.162 0.000 2.794 371 T HA 0.125 4.474 4.350 -0.001 0.000 0.296 371 T C -1.498 173.205 174.700 0.005 0.000 0.949 371 T CA -1.038 61.089 62.100 0.044 0.000 1.101 371 T CB 1.493 70.387 68.868 0.043 0.000 0.905 371 T HN -0.062 nan 8.240 nan 0.000 0.516 372 P HA 0.167 nan 4.420 nan 0.000 0.212 372 P C -1.505 175.788 177.300 -0.012 0.000 1.163 372 P CA 0.165 63.254 63.100 -0.018 0.000 0.892 372 P CB -1.113 30.570 31.700 -0.029 0.000 0.766 392 S N -0.635 115.125 115.700 0.099 0.000 2.616 392 S HA 0.618 5.088 4.470 -0.001 0.000 0.277 392 S C 0.790 175.491 174.600 0.168 0.000 1.234 392 S CA 0.207 58.481 58.200 0.123 0.000 1.028 392 S CB 1.575 64.833 63.200 0.096 0.000 0.988 392 S HN 0.755 nan 8.310 nan 0.000 0.522 393 A N 2.226 125.185 122.820 0.232 0.000 1.972 393 A HA 0.080 4.400 4.320 -0.001 0.000 0.219 393 A C 2.245 179.968 177.584 0.232 0.000 1.169 393 A CA 1.903 54.118 52.037 0.296 0.000 0.635 393 A CB -1.880 17.407 19.000 0.479 0.000 0.810 393 A HN 1.313 nan 8.150 nan 0.000 0.446 394 E N -0.196 120.113 120.200 0.181 0.000 2.455 394 E HA -0.121 4.229 4.350 -0.001 0.000 0.202 394 E C 1.747 178.414 176.600 0.111 0.000 1.045 394 E CA 1.803 58.288 56.400 0.141 0.000 0.872 394 E CB -1.583 28.183 29.700 0.109 0.000 0.792 394 E HN 0.897 nan 8.360 nan 0.000 0.542 395 T N -2.740 111.877 114.554 0.105 0.000 3.023 395 T HA 0.069 4.418 4.350 -0.001 0.000 0.266 395 T C 1.912 176.636 174.700 0.040 0.000 1.093 395 T CA 1.114 63.251 62.100 0.063 0.000 1.129 395 T CB 0.415 69.315 68.868 0.054 0.000 0.899 395 T HN 0.265 nan 8.240 nan 0.000 0.491 396 V N 0.073 120.043 119.914 0.092 0.000 3.013 396 V HA 0.406 4.525 4.120 -0.001 0.000 0.238 396 V C 0.869 177.069 176.094 0.177 0.000 1.161 396 V CA 0.221 62.565 62.300 0.073 0.000 1.170 396 V CB 0.078 31.994 31.823 0.155 0.000 0.917 396 V HN 0.366 nan 8.190 nan 0.000 0.478 397 L N 0.481 121.864 121.223 0.266 0.000 2.358 397 L HA 0.510 4.850 4.340 -0.001 0.000 0.268 397 L C 0.628 177.624 176.870 0.211 0.000 1.032 397 L CA -0.394 54.631 54.840 0.309 0.000 0.805 397 L CB 1.448 43.691 42.059 0.306 0.000 1.253 397 L HN 0.239 nan 8.230 nan 0.000 0.452 398 T N -2.617 112.059 114.554 0.204 0.000 2.868 398 T HA 0.229 4.578 4.350 -0.001 0.000 0.292 398 T C -1.790 172.985 174.700 0.125 0.000 1.028 398 T CA -1.579 60.608 62.100 0.144 0.000 1.059 398 T CB 1.239 70.184 68.868 0.128 0.000 0.991 398 T HN 0.376 nan 8.240 nan 0.000 0.531 399 P HA -0.123 nan 4.420 nan 0.000 0.215 399 P C 1.186 178.545 177.300 0.097 0.000 1.157 399 P CA 1.323 64.486 63.100 0.104 0.000 0.874 399 P CB -0.009 31.749 31.700 0.097 0.000 0.790 400 D N -0.105 120.356 120.400 0.100 0.000 2.097 400 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 400 D C 1.962 178.188 176.300 -0.124 0.000 0.989 400 D CA 1.108 55.158 54.000 0.083 0.000 0.827 400 D CB -0.236 40.675 40.800 0.186 0.000 0.966 400 D HN 0.343 nan 8.370 nan 0.000 0.456 401 E N 0.228 120.398 120.200 -0.049 0.000 2.058 401 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 401 E C 2.270 178.860 176.600 -0.018 0.000 0.997 401 E CA 0.757 57.118 56.400 -0.066 0.000 0.801 401 E CB -0.137 29.602 29.700 0.066 0.000 0.746 401 E HN 0.206 nan 8.360 nan 0.000 0.450 402 C N 0.799 120.145 119.300 0.077 0.000 2.413 402 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 402 C C 2.796 177.869 174.990 0.138 0.000 1.236 402 C CA 1.355 60.474 59.018 0.168 0.000 1.735 402 C CB -0.764 27.083 27.740 0.178 0.000 2.031 402 C HN 0.476 nan 8.230 nan 0.000 0.474 403 Q N -0.568 119.259 119.800 0.045 0.000 2.020 403 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 403 Q C 2.167 178.136 176.000 -0.050 0.000 0.982 403 Q CA 1.909 57.733 55.803 0.035 0.000 0.838 403 Q CB -0.322 28.468 28.738 0.086 0.000 0.899 403 Q HN 0.655 nan 8.270 nan 0.000 0.423 404 L N 0.675 121.668 121.223 -0.383 0.000 2.017 404 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 404 L C 2.153 178.971 176.870 -0.087 0.000 1.073 404 L CA 1.549 56.099 54.840 -0.484 0.000 0.745 404 L CB -0.924 40.583 42.059 -0.920 0.000 0.894 404 L HN 0.391 nan 8.230 nan 0.000 0.432 405 L N 0.033 121.226 121.223 -0.049 0.000 2.042 405 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 405 L C 2.318 179.340 176.870 0.253 0.000 1.076 405 L CA 2.137 57.017 54.840 0.066 0.000 0.749 405 L CB -1.448 40.644 42.059 0.056 0.000 0.893 405 L HN 0.322 nan 8.230 nan 0.000 0.432 406 G N -1.822 107.167 108.800 0.315 0.000 2.422 406 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.218 406 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.218 406 G C 1.598 176.617 174.900 0.199 0.000 1.146 406 G CA 0.916 46.194 45.100 0.296 0.000 0.769 406 G HN 0.562 nan 8.290 nan 0.000 0.547 407 Y N 0.977 121.314 120.300 0.061 0.000 2.224 407 Y HA -0.010 4.540 4.550 -0.001 0.000 0.289 407 Y C 2.505 178.432 175.900 0.046 0.000 1.146 407 Y CA 1.248 59.376 58.100 0.048 0.000 1.182 407 Y CB -0.026 38.464 38.460 0.050 0.000 0.983 407 Y HN 0.119 nan 8.280 nan 0.000 0.524 408 L N -0.584 120.766 121.223 0.213 0.000 2.044 408 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 408 L C 1.814 178.716 176.870 0.053 0.000 1.075 408 L CA 1.549 56.460 54.840 0.118 0.000 0.747 408 L CB -0.509 41.603 42.059 0.088 0.000 0.903 408 L HN 0.062 nan 8.230 nan 0.000 0.435 409 D N 0.465 120.933 120.400 0.114 0.000 2.378 409 D HA -0.097 4.543 4.640 -0.001 0.000 0.227 409 D C 0.904 177.259 176.300 0.092 0.000 1.012 409 D CA 0.204 54.285 54.000 0.135 0.000 0.905 409 D CB 0.005 40.990 40.800 0.308 0.000 0.895 409 D HN -0.073 nan 8.370 nan 0.000 0.532 410 K N -0.088 120.319 120.400 0.011 0.000 2.441 410 K HA -0.007 4.313 4.320 -0.001 0.000 0.273 410 K C 0.869 177.451 176.600 -0.029 0.000 1.090 410 K CA 1.042 57.299 56.287 -0.050 0.000 1.158 410 K CB -0.275 32.123 32.500 -0.171 0.000 0.847 410 K HN 0.303 nan 8.250 nan 0.000 0.483 411 G N 3.736 112.532 108.800 -0.007 0.000 2.159 411 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.256 411 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.256 411 G C 0.535 175.450 174.900 0.025 0.000 0.977 411 G CA 0.505 45.605 45.100 -0.000 0.000 0.652 411 G HN 0.716 nan 8.290 nan 0.000 0.531 412 K N -0.377 120.058 120.400 0.058 0.000 2.354 412 K HA 0.153 4.473 4.320 -0.001 0.000 0.194 412 K C 1.194 177.857 176.600 0.105 0.000 1.038 412 K CA -0.469 55.859 56.287 0.067 0.000 1.052 412 K CB 0.746 33.284 32.500 0.064 0.000 0.861 412 K HN 0.367 nan 8.250 nan 0.000 0.535 413 R N 3.099 123.687 120.500 0.147 0.000 2.480 413 R HA -0.039 4.300 4.340 -0.001 0.000 0.303 413 R C -0.377 175.996 176.300 0.122 0.000 0.985 413 R CA 0.389 56.605 56.100 0.193 0.000 1.051 413 R CB 0.411 30.814 30.300 0.171 0.000 0.935 413 R HN -0.144 nan 8.270 nan 0.000 0.410 414 K N 4.107 124.587 120.400 0.133 0.000 2.144 414 K HA 0.033 4.352 4.320 -0.001 0.000 0.270 414 K C 0.713 177.363 176.600 0.083 0.000 1.005 414 K CA -0.483 55.858 56.287 0.091 0.000 0.932 414 K CB 0.960 33.512 32.500 0.086 0.000 1.021 414 K HN 0.531 nan 8.250 nan 0.000 0.462 415 R N 2.089 122.622 120.500 0.056 0.000 2.185 415 R HA -0.201 4.139 4.340 -0.001 0.000 0.247 415 R C 1.733 178.066 176.300 0.055 0.000 1.159 415 R CA 1.840 57.968 56.100 0.046 0.000 0.988 415 R CB -0.048 30.270 30.300 0.030 0.000 0.871 415 R HN 0.639 nan 8.270 nan 0.000 0.458 416 K N 0.846 121.285 120.400 0.066 0.000 2.283 416 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 416 K C -0.447 176.207 176.600 0.090 0.000 1.048 416 K CA 1.188 57.517 56.287 0.070 0.000 0.948 416 K CB 0.087 32.630 32.500 0.072 0.000 0.742 416 K HN 0.430 nan 8.250 nan 0.000 0.458 417 E N 1.534 121.805 120.200 0.119 0.000 2.089 417 E HA 0.069 4.418 4.350 -0.001 0.000 0.284 417 E C -1.092 175.597 176.600 0.148 0.000 1.023 417 E CA -0.571 55.931 56.400 0.170 0.000 0.819 417 E CB 1.171 31.030 29.700 0.265 0.000 1.076 417 E HN -0.058 nan 8.360 nan 0.000 0.396 418 K N 2.625 123.106 120.400 0.134 0.000 2.453 418 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 418 K C -0.110 176.525 176.600 0.059 0.000 1.045 418 K CA 0.004 56.342 56.287 0.085 0.000 1.059 418 K CB 0.323 32.873 32.500 0.083 0.000 0.901 418 K HN 0.669 nan 8.250 nan 0.000 0.475 419 A N 3.657 126.440 122.820 -0.061 0.000 2.520 419 A HA 0.318 4.637 4.320 -0.001 0.000 0.235 419 A C 1.407 178.846 177.584 -0.240 0.000 1.065 419 A CA 0.573 52.448 52.037 -0.269 0.000 0.764 419 A CB -0.465 18.368 19.000 -0.278 0.000 1.002 419 A HN 1.173 nan 8.150 nan 0.000 0.502 420 G N 0.927 109.411 108.800 -0.527 0.000 2.196 420 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.268 420 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.268 420 G C 0.744 175.778 174.900 0.224 0.000 0.975 420 G CA 1.468 46.439 45.100 -0.215 0.000 0.648 420 G HN 2.201 nan 8.290 nan 0.000 0.538 421 S N -0.753 115.119 115.700 0.287 0.000 2.624 421 S HA 0.576 5.046 4.470 -0.001 0.000 0.263 421 S C 1.518 176.352 174.600 0.389 0.000 1.287 421 S CA 0.113 58.486 58.200 0.289 0.000 0.990 421 S CB 1.492 64.826 63.200 0.223 0.000 0.950 421 S HN 1.013 nan 8.310 nan 0.000 0.561 422 L N 0.554 121.931 121.223 0.258 0.000 2.046 422 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 422 L C 2.772 179.770 176.870 0.213 0.000 1.077 422 L CA 2.151 57.132 54.840 0.234 0.000 0.747 422 L CB -0.943 41.219 42.059 0.172 0.000 0.896 422 L HN 0.937 nan 8.230 nan 0.000 0.432 423 Q N -0.924 118.988 119.800 0.187 0.000 2.050 423 Q HA -0.295 4.044 4.340 -0.001 0.000 0.202 423 Q C 1.976 178.084 176.000 0.180 0.000 0.980 423 Q CA 2.546 58.437 55.803 0.147 0.000 0.840 423 Q CB -0.862 27.945 28.738 0.116 0.000 0.898 423 Q HN 0.647 nan 8.270 nan 0.000 0.424 424 W N 0.556 121.920 121.300 0.107 0.000 2.318 424 W HA -0.230 4.430 4.660 -0.001 0.000 0.313 424 W C 1.994 178.570 176.519 0.096 0.000 1.221 424 W CA 2.798 60.199 57.345 0.095 0.000 1.266 424 W CB -0.879 28.621 29.460 0.067 0.000 1.150 424 W HN 0.196 nan 8.180 nan 0.000 0.496 425 A N -0.087 122.382 122.820 -0.585 0.000 1.865 425 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 425 A C 1.971 179.219 177.584 -0.561 0.000 1.191 425 A CA 1.852 53.350 52.037 -0.897 0.000 0.623 425 A CB -1.885 16.893 19.000 -0.369 0.000 0.826 425 A HN 0.639 nan 8.150 nan 0.000 0.444 426 Y N 0.301 120.395 120.300 -0.343 0.000 1.997 426 Y HA -0.383 4.167 4.550 -0.001 0.000 0.265 426 Y C 2.443 178.156 175.900 -0.312 0.000 1.193 426 Y CA 2.776 60.713 58.100 -0.272 0.000 1.106 426 Y CB -0.352 38.071 38.460 -0.062 0.000 0.940 426 Y HN 0.267 nan 8.280 nan 0.000 0.494 427 M N 0.136 119.732 119.600 -0.007 0.000 2.082 427 M HA -0.269 4.211 4.480 -0.001 0.000 0.258 427 M C 2.504 178.677 176.300 -0.212 0.000 1.069 427 M CA 1.916 57.194 55.300 -0.038 0.000 1.102 427 M CB -1.941 30.729 32.600 0.117 0.000 1.336 427 M HN 0.569 nan 8.290 nan 0.000 0.404 428 A N 0.388 122.945 122.820 -0.438 0.000 1.877 428 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 428 A C 2.246 179.623 177.584 -0.345 0.000 1.186 428 A CA 1.475 53.263 52.037 -0.415 0.000 0.620 428 A CB -0.844 17.718 19.000 -0.731 0.000 0.822 428 A HN 0.475 nan 8.150 nan 0.000 0.443 429 I N -0.310 119.983 120.570 -0.462 0.000 2.226 429 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 429 I C 2.978 178.896 176.117 -0.332 0.000 1.100 429 I CA 0.994 62.048 61.300 -0.411 0.000 1.374 429 I CB -0.401 37.247 38.000 -0.588 0.000 1.057 429 I HN 0.371 nan 8.210 nan 0.000 0.413 430 A N 1.063 123.648 122.820 -0.392 0.000 1.908 430 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 430 A C 2.391 179.943 177.584 -0.053 0.000 1.181 430 A CA 1.547 53.408 52.037 -0.294 0.000 0.627 430 A CB -0.576 18.154 19.000 -0.450 0.000 0.818 430 A HN 0.340 nan 8.150 nan 0.000 0.445 431 R N -0.782 119.697 120.500 -0.035 0.000 2.115 431 R HA 0.036 4.376 4.340 -0.001 0.000 0.230 431 R C 2.023 178.302 176.300 -0.035 0.000 1.111 431 R CA 1.079 57.183 56.100 0.007 0.000 0.976 431 R CB -0.481 29.820 30.300 0.001 0.000 0.870 431 R HN 0.489 nan 8.270 nan 0.000 0.445 432 L N -0.037 121.135 121.223 -0.086 0.000 2.131 432 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 432 L C 1.972 178.791 176.870 -0.085 0.000 1.092 432 L CA 1.315 56.098 54.840 -0.094 0.000 0.759 432 L CB -0.342 41.632 42.059 -0.142 0.000 0.903 432 L HN 0.349 nan 8.230 nan 0.000 0.435 433 G N -2.148 106.602 108.800 -0.083 0.000 3.042 433 G HA2 0.265 4.224 3.960 -0.001 0.000 0.212 433 G HA3 0.265 4.224 3.960 -0.001 0.000 0.212 433 G C 1.075 175.966 174.900 -0.015 0.000 1.166 433 G CA 0.478 45.540 45.100 -0.062 0.000 0.767 433 G HN 0.519 nan 8.290 nan 0.000 0.546 434 G N -0.779 108.023 108.800 0.002 0.000 2.179 434 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 434 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 434 G C 0.208 175.142 174.900 0.058 0.000 0.990 434 G CA -0.101 45.008 45.100 0.014 0.000 0.646 434 G HN 0.514 nan 8.290 nan 0.000 0.517 435 F N 2.013 121.915 119.950 -0.081 0.000 2.602 435 F HA 0.564 5.090 4.527 -0.001 0.000 0.385 435 F C 1.253 177.026 175.800 -0.045 0.000 1.063 435 F CA 0.133 58.090 58.000 -0.070 0.000 1.233 435 F CB 0.352 39.297 39.000 -0.092 0.000 1.067 435 F HN 0.082 nan 8.300 nan 0.000 0.564 436 M N 4.203 123.422 119.600 -0.635 0.000 2.747 436 M HA 0.078 4.558 4.480 -0.001 0.000 0.402 436 M C -0.054 175.799 176.300 -0.745 0.000 1.238 436 M CA -0.142 54.802 55.300 -0.594 0.000 0.877 436 M CB -0.071 32.376 32.600 -0.256 0.000 1.424 436 M HN 0.547 nan 8.290 nan 0.000 0.511 437 D N 2.189 121.712 120.400 -1.462 0.000 2.745 437 D HA -0.172 4.467 4.640 -0.001 0.000 0.225 437 D C 1.316 177.457 176.300 -0.264 0.000 1.212 437 D CA 1.024 54.595 54.000 -0.714 0.000 0.632 437 D CB -0.167 40.398 40.800 -0.392 0.000 0.994 437 D HN 0.592 nan 8.370 nan 0.000 0.407 438 S N -0.316 115.265 115.700 -0.199 0.000 2.420 438 S HA -0.225 4.245 4.470 -0.001 0.000 0.237 438 S C 1.491 176.067 174.600 -0.040 0.000 1.023 438 S CA 0.987 59.131 58.200 -0.094 0.000 0.991 438 S CB 0.165 63.329 63.200 -0.061 0.000 0.792 438 S HN 0.336 nan 8.310 nan 0.000 0.488 439 K N 0.304 120.703 120.400 -0.002 0.000 2.414 439 K HA 0.300 4.620 4.320 -0.001 0.000 0.204 439 K C -0.089 176.529 176.600 0.030 0.000 1.026 439 K CA -0.205 56.093 56.287 0.019 0.000 1.108 439 K CB 0.294 32.816 32.500 0.038 0.000 0.855 439 K HN 0.341 nan 8.250 nan 0.000 0.517 440 R N 0.456 120.967 120.500 0.018 0.000 3.416 440 R HA -0.159 4.181 4.340 -0.001 0.000 0.263 440 R C 0.985 177.330 176.300 0.076 0.000 1.053 440 R CA 1.084 57.202 56.100 0.031 0.000 0.705 440 R CB -2.560 27.749 30.300 0.015 0.000 1.124 440 R HN 0.436 nan 8.270 nan 0.000 0.444 441 T N -5.446 109.184 114.554 0.126 0.000 3.037 441 T HA 0.297 4.647 4.350 -0.001 0.000 0.252 441 T C 1.593 176.393 174.700 0.168 0.000 1.073 441 T CA 0.752 62.931 62.100 0.131 0.000 1.091 441 T CB 0.919 69.862 68.868 0.126 0.000 0.935 441 T HN 0.777 nan 8.240 nan 0.000 0.488 442 G N 1.292 110.259 108.800 0.280 0.000 2.195 442 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.246 442 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.246 442 G C -0.138 174.934 174.900 0.285 0.000 0.984 442 G CA 0.028 45.319 45.100 0.318 0.000 0.633 442 G HN 0.627 nan 8.290 nan 0.000 0.525 443 I N 1.804 122.508 120.570 0.225 0.000 2.336 443 I HA 0.691 4.861 4.170 -0.001 0.000 0.292 443 I C 0.624 176.619 176.117 -0.204 0.000 0.991 443 I CA -0.128 61.206 61.300 0.057 0.000 1.227 443 I CB 1.798 39.845 38.000 0.078 0.000 1.366 443 I HN 0.357 nan 8.210 nan 0.000 0.466 444 A N 4.445 126.929 122.820 -0.559 0.000 2.312 444 A HA 0.736 5.056 4.320 -0.001 0.000 0.328 444 A C 0.265 177.672 177.584 -0.294 0.000 1.158 444 A CA -0.548 50.986 52.037 -0.839 0.000 0.821 444 A CB 0.800 19.040 19.000 -1.266 0.000 1.170 444 A HN 0.754 nan 8.150 nan 0.000 0.490 445 S N 1.941 117.509 115.700 -0.220 0.000 2.584 445 S HA 0.099 4.569 4.470 -0.001 0.000 0.270 445 S C 1.060 175.552 174.600 -0.181 0.000 1.346 445 S CA 0.103 58.166 58.200 -0.227 0.000 1.018 445 S CB 0.179 63.166 63.200 -0.355 0.000 0.899 445 S HN 1.106 nan 8.310 nan 0.000 0.542 446 W N 0.802 122.107 121.300 0.008 0.000 2.465 446 W HA 0.122 4.782 4.660 -0.000 0.000 0.268 446 W C 1.455 178.018 176.519 0.072 0.000 1.242 446 W CA 0.377 57.739 57.345 0.029 0.000 1.248 446 W CB -1.511 27.968 29.460 0.033 0.000 1.118 446 W HN 0.800 nan 8.180 nan 0.000 0.587 447 G N 1.563 110.109 108.800 -0.423 0.000 2.402 447 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 447 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 447 G C 1.839 176.756 174.900 0.028 0.000 1.162 447 G CA 1.881 46.874 45.100 -0.178 0.000 0.777 447 G HN 0.340 nan 8.290 nan 0.000 0.539 448 A N 0.510 123.280 122.820 -0.084 0.000 1.877 448 A HA 0.076 4.395 4.320 -0.001 0.000 0.216 448 A C 2.396 179.944 177.584 -0.060 0.000 1.186 448 A CA 1.363 53.365 52.037 -0.058 0.000 0.620 448 A CB -0.469 18.480 19.000 -0.085 0.000 0.822 448 A HN 0.321 nan 8.150 nan 0.000 0.443 449 L N -1.395 119.787 121.223 -0.070 0.000 2.141 449 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 449 L C 2.460 179.372 176.870 0.070 0.000 1.094 449 L CA 1.370 56.158 54.840 -0.087 0.000 0.763 449 L CB -0.339 41.654 42.059 -0.110 0.000 0.908 449 L HN 0.792 nan 8.230 nan 0.000 0.437 450 W N 0.755 122.091 121.300 0.061 0.000 2.381 450 W HA -0.165 4.495 4.660 -0.001 0.000 0.301 450 W C 2.041 178.624 176.519 0.106 0.000 1.205 450 W CA 1.156 58.576 57.345 0.126 0.000 1.285 450 W CB 0.088 29.657 29.460 0.182 0.000 1.133 450 W HN 0.152 nan 8.180 nan 0.000 0.521 451 E N 0.320 120.500 120.200 -0.033 0.000 2.085 451 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 451 E C 2.365 178.816 176.600 -0.248 0.000 0.994 451 E CA 1.727 58.032 56.400 -0.157 0.000 0.801 451 E CB -1.162 28.529 29.700 -0.014 0.000 0.743 451 E HN 0.421 nan 8.360 nan 0.000 0.453 452 G N 0.827 109.517 108.800 -0.183 0.000 2.433 452 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 452 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 452 G C 1.452 176.218 174.900 -0.224 0.000 1.186 452 G CA 0.708 45.691 45.100 -0.194 0.000 0.779 452 G HN 0.371 nan 8.290 nan 0.000 0.543 453 W N 1.378 122.411 121.300 -0.445 0.000 2.317 453 W HA -0.153 4.506 4.660 -0.000 0.000 0.318 453 W C 2.281 178.477 176.519 -0.538 0.000 1.227 453 W CA 1.736 58.801 57.345 -0.467 0.000 1.269 453 W CB -0.125 29.065 29.460 -0.451 0.000 1.155 453 W HN 0.362 nan 8.180 nan 0.000 0.484 454 E N 0.431 120.188 120.200 -0.739 0.000 2.070 454 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 454 E C 2.230 178.512 176.600 -0.531 0.000 1.004 454 E CA 1.868 57.781 56.400 -0.811 0.000 0.805 454 E CB -0.379 28.798 29.700 -0.871 0.000 0.744 454 E HN 0.274 nan 8.360 nan 0.000 0.451 455 A N 1.231 123.812 122.820 -0.398 0.000 1.858 455 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 455 A C 2.161 179.562 177.584 -0.306 0.000 1.190 455 A CA 1.396 53.266 52.037 -0.278 0.000 0.617 455 A CB -0.861 18.017 19.000 -0.204 0.000 0.827 455 A HN 0.359 nan 8.150 nan 0.000 0.443 456 L N -0.116 120.894 121.223 -0.355 0.000 1.978 456 L HA -0.267 4.073 4.340 -0.001 0.000 0.218 456 L C 2.504 179.107 176.870 -0.446 0.000 1.075 456 L CA 2.579 57.197 54.840 -0.370 0.000 0.767 456 L CB -1.037 40.773 42.059 -0.416 0.000 0.890 456 L HN 0.453 nan 8.230 nan 0.000 0.434 457 Q N -0.744 118.652 119.800 -0.672 0.000 2.061 457 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 457 Q C 2.465 178.243 176.000 -0.370 0.000 0.984 457 Q CA 1.899 57.333 55.803 -0.615 0.000 0.846 457 Q CB -0.927 27.315 28.738 -0.828 0.000 0.902 457 Q HN 0.690 nan 8.270 nan 0.000 0.421 458 S N 0.665 116.163 115.700 -0.336 0.000 2.365 458 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 458 S C 1.813 176.328 174.600 -0.142 0.000 1.039 458 S CA 1.635 59.712 58.200 -0.205 0.000 1.033 458 S CB 0.022 63.120 63.200 -0.171 0.000 0.887 458 S HN 0.320 nan 8.310 nan 0.000 0.447 459 K N 0.270 120.579 120.400 -0.151 0.000 2.209 459 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 459 K C 1.975 178.532 176.600 -0.072 0.000 1.048 459 K CA 1.077 57.307 56.287 -0.096 0.000 0.940 459 K CB -0.300 32.139 32.500 -0.102 0.000 0.729 459 K HN 0.308 nan 8.250 nan 0.000 0.451 460 L N 1.579 122.723 121.223 -0.132 0.000 2.141 460 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 460 L C 1.189 178.071 176.870 0.020 0.000 1.094 460 L CA 1.846 56.636 54.840 -0.083 0.000 0.763 460 L CB -0.340 41.614 42.059 -0.174 0.000 0.908 460 L HN 0.091 nan 8.230 nan 0.000 0.437 461 D N -0.196 120.187 120.400 -0.029 0.000 2.116 461 D HA -0.172 4.468 4.640 -0.001 0.000 0.193 461 D C 2.098 178.417 176.300 0.032 0.000 0.998 461 D CA 1.508 55.507 54.000 -0.000 0.000 0.836 461 D CB -0.642 40.147 40.800 -0.019 0.000 0.951 461 D HN 0.489 nan 8.370 nan 0.000 0.449 462 G N 0.242 109.062 108.800 0.034 0.000 2.511 462 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 462 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 462 G C 1.513 176.457 174.900 0.073 0.000 1.218 462 G CA 0.667 45.791 45.100 0.040 0.000 0.788 462 G HN 0.209 nan 8.290 nan 0.000 0.560 463 F N 1.418 121.322 119.950 -0.077 0.000 2.039 463 F HA -0.221 4.306 4.527 -0.001 0.000 0.296 463 F C 2.667 178.430 175.800 -0.061 0.000 1.119 463 F CA 1.932 59.881 58.000 -0.084 0.000 1.211 463 F CB -0.483 38.466 39.000 -0.086 0.000 0.956 463 F HN 0.044 nan 8.300 nan 0.000 0.496 464 L N -0.671 120.657 121.223 0.175 0.000 2.079 464 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 464 L C 2.722 179.583 176.870 -0.015 0.000 1.081 464 L CA 1.145 56.019 54.840 0.057 0.000 0.752 464 L CB -1.380 40.733 42.059 0.089 0.000 0.896 464 L HN 0.303 nan 8.230 nan 0.000 0.433 465 A N 0.318 123.135 122.820 -0.005 0.000 1.877 465 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 465 A C 2.595 180.146 177.584 -0.055 0.000 1.186 465 A CA 1.811 53.836 52.037 -0.021 0.000 0.620 465 A CB -0.702 18.292 19.000 -0.010 0.000 0.822 465 A HN 0.400 nan 8.150 nan 0.000 0.443 466 A N -0.183 122.583 122.820 -0.090 0.000 1.849 466 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 466 A C 2.102 179.597 177.584 -0.148 0.000 1.202 466 A CA 2.413 54.371 52.037 -0.132 0.000 0.629 466 A CB -0.808 18.073 19.000 -0.199 0.000 0.834 466 A HN 0.547 nan 8.150 nan 0.000 0.447 467 K N -0.889 119.383 120.400 -0.213 0.000 2.049 467 K HA -0.347 3.973 4.320 -0.001 0.000 0.219 467 K C 1.873 178.414 176.600 -0.097 0.000 1.056 467 K CA 2.407 58.586 56.287 -0.180 0.000 0.946 467 K CB -0.430 31.961 32.500 -0.182 0.000 0.723 467 K HN 0.503 nan 8.250 nan 0.000 0.453 468 D N 0.034 120.394 120.400 -0.067 0.000 2.126 468 D HA -0.193 4.447 4.640 -0.001 0.000 0.190 468 D C 1.901 178.177 176.300 -0.039 0.000 1.001 468 D CA 1.618 55.594 54.000 -0.039 0.000 0.841 468 D CB -0.128 40.658 40.800 -0.023 0.000 0.949 468 D HN 0.262 nan 8.370 nan 0.000 0.446 469 L N -0.717 120.479 121.223 -0.045 0.000 2.131 469 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 469 L C 2.565 179.411 176.870 -0.041 0.000 1.092 469 L CA 0.850 55.667 54.840 -0.038 0.000 0.759 469 L CB -0.355 41.682 42.059 -0.037 0.000 0.903 469 L HN 0.138 nan 8.230 nan 0.000 0.435 470 M N -0.712 118.855 119.600 -0.055 0.000 2.236 470 M HA -0.027 4.452 4.480 -0.001 0.000 0.266 470 M C 2.492 178.768 176.300 -0.041 0.000 1.070 470 M CA 1.423 56.693 55.300 -0.051 0.000 1.137 470 M CB -0.518 32.041 32.600 -0.067 0.000 1.378 470 M HN 0.212 nan 8.290 nan 0.000 0.426 471 A N 1.039 123.834 122.820 -0.043 0.000 2.084 471 A HA -0.202 4.117 4.320 -0.001 0.000 0.221 471 A C 1.720 179.291 177.584 -0.022 0.000 1.161 471 A CA 1.542 53.561 52.037 -0.031 0.000 0.653 471 A CB -0.840 18.143 19.000 -0.028 0.000 0.802 471 A HN 0.733 nan 8.150 nan 0.000 0.457 472 Q N -1.787 117.999 119.800 -0.023 0.000 2.268 472 Q HA 0.448 4.788 4.340 -0.001 0.000 0.289 472 Q C 0.774 176.764 176.000 -0.018 0.000 0.893 472 Q CA 0.023 55.816 55.803 -0.017 0.000 1.057 472 Q CB -0.409 28.321 28.738 -0.014 0.000 1.173 472 Q HN 0.624 nan 8.270 nan 0.000 0.449 473 G N 1.622 110.410 108.800 -0.020 0.000 2.256 473 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.279 473 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.279 473 G C 0.266 175.154 174.900 -0.020 0.000 0.998 473 G CA 0.542 45.630 45.100 -0.019 0.000 0.720 473 G HN 0.592 nan 8.290 nan 0.000 0.521 474 I N 0.069 120.625 120.570 -0.023 0.000 2.648 474 I HA 0.132 4.302 4.170 -0.001 0.000 0.284 474 I C 1.011 177.113 176.117 -0.025 0.000 1.153 474 I CA -0.177 61.110 61.300 -0.022 0.000 1.426 474 I CB 0.788 38.776 38.000 -0.020 0.000 1.381 474 I HN -0.097 nan 8.210 nan 0.000 0.571 475 K N 6.828 127.216 120.400 -0.020 0.000 2.316 475 K HA 0.212 4.532 4.320 -0.001 0.000 0.289 475 K C -0.732 175.855 176.600 -0.022 0.000 1.070 475 K CA -0.683 55.592 56.287 -0.021 0.000 0.928 475 K CB 0.550 33.041 32.500 -0.016 0.000 1.039 475 K HN 0.335 nan 8.250 nan 0.000 0.480 476 I N 4.170 124.723 120.570 -0.028 0.000 2.452 476 I HA 0.099 4.269 4.170 -0.001 0.000 0.287 476 I C 1.365 177.468 176.117 -0.022 0.000 1.079 476 I CA 0.511 61.793 61.300 -0.030 0.000 1.387 476 I CB -0.359 37.616 38.000 -0.042 0.000 1.404 476 I HN 0.871 nan 8.210 nan 0.000 0.522 477 G N 0.000 108.789 108.800 -0.018 0.000 5.446 477 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 477 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 477 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 477 G HN 0.000 nan 8.290 nan 0.000 0.925