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 2vqi_1_A DATA FIRST_RESID 146 DATA SEQUENCE LXLDYNLNGT VSRNYQGGDS HQFSYNGTVG GNLXPWRLRA DYQGSQEQSR DATA SEQUENCE YNGEKTTNRN FTWSRFYLFR AIPRWRANLT LGENNINSDI FRSWSYTGAS DATA SEQUENCE LESXXXXLPP RLRGYAPQIT GIAETNARVV VSQQGRVLYD SXVPAGPFSI DATA SEQUENCE QDLDSSVRGR LDVEVIEQNG RKKTFQVDTA SVPYLTRPGQ VRYKLVSGRS DATA SEQUENCE RGYXXXXEGP VFATGEASWG LSNQWSLYGG AVLAGDYNAL AAGAGWDLGV DATA SEQUENCE PGTLSADITQ SVARIEGERT FQGKSWRLSY SKRFDXXXXD ITFAGYRFSE DATA SEQUENCE RNYXTXEQYL NARYRNDYSS REKEXYTVTL NKNVADWNTS FNLQYSRQTY DATA SEQUENCE WDIRKTDYYT VSVNRYFNVF XLQGVAVGLS ASRSKYLGRD NDSAYLRISV DATA SEQUENCE PLGTGTASYS GSXSNDRYVN XAGYTDTFND GLDSYSLNAG LNSGXXLTSQ DATA SEQUENCE RQINAYYSHR SPLANLSANI ASLQKGYTSF GVSASGGATI TG 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 146 L HA 0.000 nan 4.340 nan 0.000 0.249 146 L C 0.000 176.904 176.870 0.056 0.000 1.165 146 L CA 0.000 54.865 54.840 0.042 0.000 0.813 146 L CB 0.000 42.080 42.059 0.035 0.000 0.961 149 D N 3.076 123.575 120.400 0.165 0.000 2.378 149 D HA 0.344 4.943 4.640 -0.068 0.000 0.265 149 D C -1.224 175.110 176.300 0.056 0.000 1.229 149 D CA 0.163 54.187 54.000 0.041 0.000 0.914 149 D CB 0.462 41.252 40.800 -0.017 0.000 1.140 149 D HN 0.390 nan 8.370 nan 0.000 0.516 150 Y N -0.043 120.305 120.300 0.081 0.000 2.301 150 Y HA 0.573 5.082 4.550 -0.068 0.000 0.328 150 Y C -0.145 175.763 175.900 0.013 0.000 1.242 150 Y CA -0.737 57.423 58.100 0.100 0.000 1.323 150 Y CB 0.871 39.407 38.460 0.127 0.000 1.266 150 Y HN 0.067 nan 8.280 nan 0.000 0.527 151 N N 3.781 122.574 118.700 0.155 0.000 2.542 151 N HA 0.366 5.064 4.740 -0.068 0.000 0.288 151 N C -2.278 173.291 175.510 0.098 0.000 1.115 151 N CA -0.393 52.659 53.050 0.003 0.000 0.924 151 N CB 1.235 39.623 38.487 -0.164 0.000 1.526 151 N HN 0.877 nan 8.380 nan 0.000 0.515 152 L N 2.246 123.550 121.223 0.135 0.000 2.341 152 L HA 0.635 4.934 4.340 -0.068 0.000 0.267 152 L C -0.427 176.464 176.870 0.035 0.000 1.009 152 L CA -0.928 53.983 54.840 0.119 0.000 0.819 152 L CB 2.152 44.362 42.059 0.252 0.000 1.323 152 L HN 0.452 nan 8.230 nan 0.000 0.425 153 N N 0.729 119.424 118.700 -0.007 0.000 2.308 153 N HA 0.685 5.384 4.740 -0.068 0.000 0.283 153 N C -1.116 174.459 175.510 0.108 0.000 1.105 153 N CA -0.512 52.536 53.050 -0.004 0.000 0.840 153 N CB 2.864 41.297 38.487 -0.090 0.000 1.633 153 N HN 0.785 nan 8.380 nan 0.000 0.476 154 G N -0.433 108.437 108.800 0.117 0.000 2.753 154 G HA2 0.566 4.485 3.960 -0.068 0.000 0.297 154 G HA3 0.566 4.485 3.960 -0.068 0.000 0.297 154 G C -1.217 173.725 174.900 0.071 0.000 1.430 154 G CA -0.403 44.814 45.100 0.194 0.000 1.040 154 G HN 0.470 nan 8.290 nan 0.000 0.530 155 T N -1.044 113.572 114.554 0.104 0.000 2.956 155 T HA 0.699 5.008 4.350 -0.068 0.000 0.312 155 T C -1.332 173.444 174.700 0.125 0.000 1.151 155 T CA -0.535 61.601 62.100 0.061 0.000 1.024 155 T CB 1.963 70.848 68.868 0.028 0.000 1.140 155 T HN 0.764 nan 8.240 nan 0.000 0.473 156 V N 3.354 123.354 119.914 0.143 0.000 2.823 156 V HA 0.955 5.034 4.120 -0.068 0.000 0.312 156 V C -0.259 175.896 176.094 0.102 0.000 1.072 156 V CA -0.386 61.984 62.300 0.117 0.000 0.937 156 V CB 2.124 34.062 31.823 0.191 0.000 1.013 156 V HN 1.376 nan 8.190 nan 0.000 0.430 157 S N 4.392 120.108 115.700 0.027 0.000 2.552 157 S HA 0.734 5.163 4.470 -0.068 0.000 0.272 157 S C -1.270 173.348 174.600 0.031 0.000 1.150 157 S CA -1.069 57.176 58.200 0.074 0.000 0.849 157 S CB 2.249 65.513 63.200 0.106 0.000 1.113 157 S HN 0.629 nan 8.310 nan 0.000 0.458 158 R N 0.669 121.212 120.500 0.071 0.000 2.803 158 R HA 0.580 4.879 4.340 -0.068 0.000 0.276 158 R C -1.017 175.338 176.300 0.091 0.000 0.978 158 R CA -0.903 55.222 56.100 0.042 0.000 0.939 158 R CB 1.476 31.793 30.300 0.028 0.000 1.179 158 R HN 0.690 nan 8.270 nan 0.000 0.472 159 N N 0.236 118.965 118.700 0.047 0.000 2.482 159 N HA 0.084 4.783 4.740 -0.068 0.000 0.279 159 N C -0.032 175.539 175.510 0.102 0.000 1.182 159 N CA -0.266 52.836 53.050 0.087 0.000 0.969 159 N CB 0.575 39.064 38.487 0.004 0.000 1.201 159 N HN 0.528 nan 8.380 nan 0.000 0.523 160 Y N 0.370 120.687 120.300 0.027 0.000 2.511 160 Y HA 0.092 4.601 4.550 -0.068 0.000 0.279 160 Y C 1.397 177.294 175.900 -0.006 0.000 1.157 160 Y CA 0.991 59.097 58.100 0.010 0.000 1.300 160 Y CB 0.243 38.718 38.460 0.024 0.000 1.052 160 Y HN 0.552 nan 8.280 nan 0.000 0.529 161 Q N -1.798 117.888 119.800 -0.190 0.000 2.392 161 Q HA 0.380 4.679 4.340 -0.068 0.000 0.219 161 Q C 1.328 177.158 176.000 -0.283 0.000 0.895 161 Q CA 0.938 56.581 55.803 -0.266 0.000 0.929 161 Q CB 0.852 29.546 28.738 -0.073 0.000 1.077 161 Q HN 0.441 nan 8.270 nan 0.000 0.532 162 G N 0.646 109.273 108.800 -0.289 0.000 4.197 162 G HA2 -0.001 3.918 3.960 -0.068 0.000 0.197 162 G HA3 -0.001 3.918 3.960 -0.068 0.000 0.197 162 G C 0.336 175.071 174.900 -0.274 0.000 1.033 162 G CA -0.212 44.704 45.100 -0.307 0.000 0.876 162 G HN 0.495 nan 8.290 nan 0.000 0.314 163 G N 0.757 109.334 108.800 -0.372 0.000 2.442 163 G HA2 0.478 4.397 3.960 -0.068 0.000 0.249 163 G HA3 0.478 4.397 3.960 -0.068 0.000 0.249 163 G C -0.863 173.962 174.900 -0.125 0.000 1.263 163 G CA 0.271 45.196 45.100 -0.292 0.000 0.846 163 G HN 0.251 nan 8.290 nan 0.000 0.555 164 D N -0.759 119.581 120.400 -0.100 0.000 2.332 164 D HA 0.645 5.244 4.640 -0.068 0.000 0.252 164 D C 0.234 176.468 176.300 -0.110 0.000 1.050 164 D CA -0.049 53.888 54.000 -0.105 0.000 0.970 164 D CB 1.713 42.437 40.800 -0.126 0.000 1.141 164 D HN 0.581 nan 8.370 nan 0.000 0.485 165 S N -0.663 114.922 115.700 -0.193 0.000 2.543 165 S HA 0.557 4.986 4.470 -0.068 0.000 0.274 165 S C -1.558 172.876 174.600 -0.277 0.000 1.149 165 S CA -0.915 57.195 58.200 -0.149 0.000 0.866 165 S CB 0.919 64.103 63.200 -0.025 0.000 1.111 165 S HN 0.489 nan 8.310 nan 0.000 0.457 166 H N 0.514 119.625 119.070 0.069 0.000 2.679 166 H HA 0.745 5.260 4.556 -0.069 0.000 0.367 166 H C -0.768 174.615 175.328 0.091 0.000 1.162 166 H CA -0.633 55.464 56.048 0.082 0.000 1.181 166 H CB 1.918 31.726 29.762 0.077 0.000 1.693 166 H HN 0.663 nan 8.280 nan 0.000 0.538 167 Q N 2.215 122.163 119.800 0.246 0.000 2.296 167 Q HA 0.293 4.592 4.340 -0.068 0.000 0.254 167 Q C -1.790 174.355 176.000 0.242 0.000 0.936 167 Q CA -0.558 55.353 55.803 0.180 0.000 0.834 167 Q CB 2.423 31.217 28.738 0.094 0.000 1.340 167 Q HN 0.455 nan 8.270 nan 0.000 0.428 168 F N 2.193 122.191 119.950 0.080 0.000 2.539 168 F HA 0.732 5.219 4.527 -0.068 0.000 0.318 168 F C -1.053 174.814 175.800 0.111 0.000 1.135 168 F CA -0.394 57.663 58.000 0.096 0.000 0.915 168 F CB 1.621 40.686 39.000 0.107 0.000 1.176 168 F HN 0.467 nan 8.300 nan 0.000 0.440 169 S N 5.133 120.442 115.700 -0.652 0.000 2.569 169 S HA 0.890 5.319 4.470 -0.068 0.000 0.280 169 S C -1.647 172.573 174.600 -0.633 0.000 1.111 169 S CA -0.575 57.246 58.200 -0.630 0.000 0.887 169 S CB 2.140 65.121 63.200 -0.365 0.000 1.095 169 S HN 1.018 nan 8.310 nan 0.000 0.476 170 Y N -0.690 119.307 120.300 -0.505 0.000 2.558 170 Y HA 0.781 5.290 4.550 -0.068 0.000 0.333 170 Y C -1.182 174.599 175.900 -0.198 0.000 1.125 170 Y CA -1.030 56.896 58.100 -0.290 0.000 1.039 170 Y CB 1.133 39.482 38.460 -0.185 0.000 1.331 170 Y HN 0.982 nan 8.280 nan 0.000 0.456 171 N N 0.726 119.338 118.700 -0.147 0.000 2.710 171 N HA 0.741 5.440 4.740 -0.068 0.000 0.257 171 N C -1.001 174.145 175.510 -0.607 0.000 1.327 171 N CA -0.361 52.407 53.050 -0.470 0.000 0.861 171 N CB 2.112 40.343 38.487 -0.426 0.000 1.532 171 N HN 1.419 nan 8.380 nan 0.000 0.499 172 G N -0.937 107.153 108.800 -1.183 0.000 2.340 172 G HA2 0.482 4.401 3.960 -0.068 0.000 0.299 172 G HA3 0.482 4.401 3.960 -0.068 0.000 0.299 172 G C -2.016 172.470 174.900 -0.691 0.000 1.291 172 G CA -0.292 44.344 45.100 -0.772 0.000 0.841 172 G HN 0.721 nan 8.290 nan 0.000 0.500 173 T N -1.002 113.478 114.554 -0.123 0.000 2.952 173 T HA 0.568 4.877 4.350 -0.068 0.000 0.305 173 T C -1.029 173.804 174.700 0.221 0.000 1.064 173 T CA -0.324 61.817 62.100 0.069 0.000 1.008 173 T CB 1.555 70.424 68.868 0.001 0.000 1.078 173 T HN 0.828 nan 8.240 nan 0.000 0.459 174 V N 4.077 124.170 119.914 0.300 0.000 2.439 174 V HA 0.797 4.876 4.120 -0.068 0.000 0.282 174 V C 0.983 177.168 176.094 0.152 0.000 1.039 174 V CA -0.291 62.154 62.300 0.242 0.000 0.913 174 V CB 1.409 33.405 31.823 0.289 0.000 0.983 174 V HN 1.054 nan 8.190 nan 0.000 0.460 175 G N 2.266 111.134 108.800 0.113 0.000 2.482 175 G HA2 0.767 4.686 3.960 -0.068 0.000 0.317 175 G HA3 0.767 4.686 3.960 -0.068 0.000 0.317 175 G C -0.510 174.428 174.900 0.063 0.000 1.241 175 G CA -0.443 44.707 45.100 0.084 0.000 0.967 175 G HN 1.104 nan 8.290 nan 0.000 0.482 176 G N -0.004 108.823 108.800 0.046 0.000 2.733 176 G HA2 0.485 4.404 3.960 -0.068 0.000 0.297 176 G HA3 0.485 4.404 3.960 -0.068 0.000 0.297 176 G C -1.778 173.132 174.900 0.017 0.000 1.422 176 G CA -0.689 44.429 45.100 0.030 0.000 0.942 176 G HN 0.514 nan 8.290 nan 0.000 0.510 177 N N 0.767 119.478 118.700 0.019 0.000 2.442 177 N HA 0.518 5.217 4.740 -0.068 0.000 0.274 177 N C -0.422 175.107 175.510 0.032 0.000 1.002 177 N CA -0.454 52.605 53.050 0.016 0.000 0.910 177 N CB 1.840 40.333 38.487 0.011 0.000 1.244 177 N HN 0.400 nan 8.380 nan 0.000 0.492 181 W N 1.912 123.149 121.300 -0.105 0.000 2.338 181 W HA 0.525 5.143 4.660 -0.069 0.000 0.315 181 W C 0.510 176.922 176.519 -0.178 0.000 1.005 181 W CA -0.694 56.578 57.345 -0.122 0.000 1.380 181 W CB 1.664 31.084 29.460 -0.066 0.000 1.235 181 W HN -0.142 nan 8.180 nan 0.000 0.409 182 R N 2.600 123.125 120.500 0.043 0.000 2.674 182 R HA 0.769 5.068 4.340 -0.068 0.000 0.266 182 R C -1.236 175.009 176.300 -0.092 0.000 1.016 182 R CA -0.555 55.410 56.100 -0.225 0.000 1.062 182 R CB 1.422 31.221 30.300 -0.834 0.000 1.142 182 R HN 0.590 nan 8.270 nan 0.000 0.517 183 L N 1.308 122.511 121.223 -0.033 0.000 2.354 183 L HA 0.652 4.950 4.340 -0.068 0.000 0.264 183 L C -1.175 175.723 176.870 0.047 0.000 1.008 183 L CA -0.731 54.124 54.840 0.025 0.000 0.819 183 L CB 1.661 43.730 42.059 0.018 0.000 1.339 183 L HN 0.653 nan 8.230 nan 0.000 0.420 184 R N 3.180 123.648 120.500 -0.053 0.000 2.792 184 R HA 0.621 4.920 4.340 -0.068 0.000 0.285 184 R C -2.050 174.162 176.300 -0.148 0.000 1.207 184 R CA -0.280 55.740 56.100 -0.134 0.000 1.091 184 R CB 1.495 31.624 30.300 -0.286 0.000 1.263 184 R HN 0.698 nan 8.270 nan 0.000 0.403 185 A N 3.598 126.470 122.820 0.086 0.000 2.311 185 A HA 0.468 4.747 4.320 -0.068 0.000 0.306 185 A C -1.325 176.482 177.584 0.372 0.000 1.189 185 A CA -0.756 51.463 52.037 0.304 0.000 0.791 185 A CB 1.104 20.320 19.000 0.359 0.000 1.172 185 A HN 0.601 nan 8.150 nan 0.000 0.481 186 D N 2.243 122.815 120.400 0.288 0.000 2.280 186 D HA 0.507 5.106 4.640 -0.068 0.000 0.236 186 D C -0.583 175.740 176.300 0.038 0.000 1.082 186 D CA 0.569 54.615 54.000 0.078 0.000 0.834 186 D CB 0.878 41.667 40.800 -0.019 0.000 1.100 186 D HN 0.526 nan 8.370 nan 0.000 0.486 187 Y N -0.262 119.877 120.300 -0.268 0.000 2.524 187 Y HA 0.666 5.176 4.550 -0.068 0.000 0.344 187 Y C -0.747 174.860 175.900 -0.488 0.000 1.012 187 Y CA -1.221 56.481 58.100 -0.664 0.000 1.068 187 Y CB 1.348 39.130 38.460 -1.130 0.000 1.249 187 Y HN 0.305 nan 8.280 nan 0.000 0.468 188 Q N 1.558 121.047 119.800 -0.518 0.000 2.352 188 Q HA 0.785 5.084 4.340 -0.068 0.000 0.270 188 Q C -1.448 174.178 176.000 -0.624 0.000 1.006 188 Q CA -1.008 54.484 55.803 -0.517 0.000 0.880 188 Q CB 2.235 30.705 28.738 -0.446 0.000 1.392 188 Q HN 1.272 nan 8.270 nan 0.000 0.401 189 G N 0.556 108.774 108.800 -0.969 0.000 2.677 189 G HA2 0.749 4.667 3.960 -0.068 0.000 0.291 189 G HA3 0.749 4.667 3.960 -0.068 0.000 0.291 189 G C -1.321 172.919 174.900 -1.100 0.000 1.435 189 G CA -0.270 44.272 45.100 -0.930 0.000 0.826 189 G HN 1.137 nan 8.290 nan 0.000 0.491 190 S N -0.896 114.562 115.700 -0.403 0.000 2.565 190 S HA 0.756 5.185 4.470 -0.068 0.000 0.269 190 S C -1.302 173.329 174.600 0.052 0.000 1.153 190 S CA -0.788 57.288 58.200 -0.205 0.000 0.835 190 S CB 2.243 65.308 63.200 -0.225 0.000 1.122 190 S HN 0.909 nan 8.310 nan 0.000 0.462 191 Q N 0.319 120.205 119.800 0.144 0.000 2.271 191 Q HA 0.467 4.766 4.340 -0.068 0.000 0.268 191 Q C -1.830 174.266 176.000 0.159 0.000 1.021 191 Q CA -0.271 55.639 55.803 0.179 0.000 0.802 191 Q CB 1.773 30.673 28.738 0.271 0.000 1.282 191 Q HN 0.815 nan 8.270 nan 0.000 0.431 192 E N 2.755 123.023 120.200 0.114 0.000 2.266 192 E HA 0.387 4.696 4.350 -0.068 0.000 0.268 192 E C -1.449 175.220 176.600 0.114 0.000 0.879 192 E CA -0.747 55.721 56.400 0.114 0.000 0.762 192 E CB 2.906 32.649 29.700 0.071 0.000 1.199 192 E HN 0.450 nan 8.360 nan 0.000 0.422 193 Q N 1.289 121.176 119.800 0.146 0.000 2.389 193 Q HA 0.559 4.858 4.340 -0.068 0.000 0.277 193 Q C -1.579 174.495 176.000 0.123 0.000 1.082 193 Q CA -0.544 55.346 55.803 0.144 0.000 0.810 193 Q CB 2.221 31.079 28.738 0.200 0.000 1.374 193 Q HN 0.523 nan 8.270 nan 0.000 0.422 194 S N 1.589 117.348 115.700 0.099 0.000 2.541 194 S HA 0.615 5.044 4.470 -0.068 0.000 0.271 194 S C -1.508 173.143 174.600 0.085 0.000 1.133 194 S CA -0.774 57.473 58.200 0.079 0.000 0.876 194 S CB 1.547 64.799 63.200 0.086 0.000 1.105 194 S HN 0.546 nan 8.310 nan 0.000 0.470 195 R N 1.590 122.131 120.500 0.069 0.000 2.483 195 R HA 0.472 4.771 4.340 -0.068 0.000 0.303 195 R C -1.511 174.829 176.300 0.066 0.000 0.987 195 R CA -0.529 55.612 56.100 0.069 0.000 0.881 195 R CB 1.724 32.046 30.300 0.036 0.000 1.177 195 R HN 0.676 nan 8.270 nan 0.000 0.451 196 Y N 1.311 121.616 120.300 0.009 0.000 2.914 196 Y HA 0.180 4.689 4.550 -0.069 0.000 0.324 196 Y C 1.802 177.702 175.900 0.001 0.000 1.280 196 Y CA -0.441 57.661 58.100 0.004 0.000 1.133 196 Y CB 0.861 39.324 38.460 0.005 0.000 1.395 196 Y HN 0.488 nan 8.280 nan 0.000 0.645 197 N N -0.437 118.521 118.700 0.430 0.000 2.073 197 N HA -0.241 4.457 4.740 -0.068 0.000 0.199 197 N C 1.103 176.686 175.510 0.122 0.000 1.023 197 N CA 2.488 55.668 53.050 0.217 0.000 0.880 197 N CB -0.430 38.208 38.487 0.253 0.000 1.052 197 N HN 0.852 nan 8.380 nan 0.000 0.449 198 G N -0.398 108.478 108.800 0.127 0.000 2.759 198 G HA2 0.048 3.967 3.960 -0.068 0.000 0.197 198 G HA3 0.048 3.967 3.960 -0.068 0.000 0.197 198 G C -0.295 174.647 174.900 0.069 0.000 1.067 198 G CA -0.192 44.952 45.100 0.074 0.000 0.742 198 G HN 0.500 nan 8.290 nan 0.000 0.651 199 E N 1.741 121.993 120.200 0.086 0.000 2.146 199 E HA 0.476 4.785 4.350 -0.068 0.000 0.282 199 E C -0.700 175.952 176.600 0.087 0.000 0.989 199 E CA -0.884 55.557 56.400 0.068 0.000 0.799 199 E CB 1.108 30.836 29.700 0.047 0.000 1.088 199 E HN 0.365 nan 8.360 nan 0.000 0.397 200 K N 1.550 121.990 120.400 0.068 0.000 2.218 200 K HA 0.359 4.638 4.320 -0.068 0.000 0.276 200 K C -0.195 176.440 176.600 0.059 0.000 1.022 200 K CA -0.655 55.674 56.287 0.069 0.000 0.946 200 K CB 1.345 33.883 32.500 0.062 0.000 1.000 200 K HN 0.569 nan 8.250 nan 0.000 0.468 201 T N -1.149 113.443 114.554 0.064 0.000 2.907 201 T HA 0.584 4.893 4.350 -0.068 0.000 0.292 201 T C -0.790 173.945 174.700 0.059 0.000 1.043 201 T CA -0.723 61.409 62.100 0.052 0.000 1.003 201 T CB 1.714 70.610 68.868 0.045 0.000 1.084 201 T HN 0.813 nan 8.240 nan 0.000 0.483 202 T N 0.526 115.110 114.554 0.050 0.000 2.991 202 T HA 0.593 4.902 4.350 -0.068 0.000 0.303 202 T C -1.386 173.341 174.700 0.045 0.000 1.015 202 T CA -1.054 61.079 62.100 0.055 0.000 1.007 202 T CB 1.096 69.996 68.868 0.054 0.000 1.034 202 T HN 0.895 nan 8.240 nan 0.000 0.446 203 N N 2.749 121.477 118.700 0.047 0.000 2.399 203 N HA 0.420 5.119 4.740 -0.068 0.000 0.280 203 N C -1.050 174.486 175.510 0.044 0.000 1.008 203 N CA -0.859 52.212 53.050 0.035 0.000 0.894 203 N CB 2.593 41.093 38.487 0.022 0.000 1.273 203 N HN 0.792 nan 8.380 nan 0.000 0.486 204 R N 2.067 122.595 120.500 0.046 0.000 2.561 204 R HA 0.334 4.633 4.340 -0.068 0.000 0.297 204 R C -1.415 174.921 176.300 0.060 0.000 0.969 204 R CA -0.535 55.605 56.100 0.066 0.000 0.879 204 R CB 1.023 31.370 30.300 0.077 0.000 1.178 204 R HN 0.848 nan 8.270 nan 0.000 0.445 205 N N 4.017 122.752 118.700 0.059 0.000 2.264 205 N HA 0.362 5.061 4.740 -0.068 0.000 0.288 205 N C -1.838 173.738 175.510 0.109 0.000 1.094 205 N CA -0.474 52.607 53.050 0.053 0.000 0.817 205 N CB 2.039 40.512 38.487 -0.023 0.000 1.604 205 N HN 0.465 nan 8.380 nan 0.000 0.473 206 F N 0.508 120.435 119.950 -0.038 0.000 2.608 206 F HA 0.680 5.166 4.527 -0.068 0.000 0.309 206 F C -1.344 174.431 175.800 -0.041 0.000 1.103 206 F CA -0.087 57.885 58.000 -0.047 0.000 0.954 206 F CB 2.138 41.162 39.000 0.040 0.000 1.267 206 F HN 0.745 nan 8.300 nan 0.000 0.444 207 T N 3.311 117.274 114.554 -0.986 0.000 2.886 207 T HA 0.292 4.601 4.350 -0.068 0.000 0.330 207 T C -2.224 171.991 174.700 -0.807 0.000 1.488 207 T CA -0.417 61.309 62.100 -0.623 0.000 1.054 207 T CB 0.533 69.271 68.868 -0.217 0.000 1.348 207 T HN 0.562 nan 8.240 nan 0.000 0.489 208 W N 4.203 125.304 121.300 -0.332 0.000 2.290 208 W HA 0.324 4.943 4.660 -0.068 0.000 0.408 208 W C 2.002 178.480 176.519 -0.069 0.000 0.966 208 W CA -0.061 57.200 57.345 -0.141 0.000 1.579 208 W CB -0.023 29.422 29.460 -0.025 0.000 1.662 208 W HN 0.945 nan 8.180 nan 0.000 0.341 209 S N 2.320 118.025 115.700 0.008 0.000 2.406 209 S HA -0.290 4.139 4.470 -0.068 0.000 0.242 209 S C 0.770 175.419 174.600 0.082 0.000 1.079 209 S CA 1.645 59.844 58.200 -0.001 0.000 1.133 209 S CB -0.338 62.821 63.200 -0.069 0.000 1.005 209 S HN 0.588 nan 8.310 nan 0.000 0.443 210 R N -0.398 120.201 120.500 0.166 0.000 2.633 210 R HA 0.549 4.848 4.340 -0.068 0.000 0.255 210 R C -1.647 174.810 176.300 0.262 0.000 1.106 210 R CA -1.017 55.184 56.100 0.169 0.000 0.959 210 R CB 0.349 30.700 30.300 0.085 0.000 1.259 210 R HN 0.541 nan 8.270 nan 0.000 0.453 211 F N 2.178 122.139 119.950 0.018 0.000 2.588 211 F HA 0.760 5.245 4.527 -0.069 0.000 0.318 211 F C -1.921 173.839 175.800 -0.067 0.000 1.155 211 F CA -0.872 57.067 58.000 -0.102 0.000 0.967 211 F CB 1.570 40.504 39.000 -0.110 0.000 1.236 211 F HN 0.638 nan 8.300 nan 0.000 0.455 212 Y N 2.437 122.632 120.300 -0.175 0.000 2.670 212 Y HA 0.814 5.323 4.550 -0.069 0.000 0.334 212 Y C -2.160 173.708 175.900 -0.053 0.000 1.185 212 Y CA -2.413 55.536 58.100 -0.252 0.000 1.053 212 Y CB 1.248 39.596 38.460 -0.186 0.000 1.298 212 Y HN 0.738 nan 8.280 nan 0.000 0.459 213 L N 2.853 124.212 121.223 0.228 0.000 2.334 213 L HA 0.685 4.984 4.340 -0.068 0.000 0.276 213 L C -1.078 176.084 176.870 0.487 0.000 1.014 213 L CA -0.850 54.092 54.840 0.169 0.000 0.815 213 L CB 1.788 43.673 42.059 -0.290 0.000 1.268 213 L HN 0.785 nan 8.230 nan 0.000 0.428 214 F N 1.876 122.087 119.950 0.436 0.000 2.601 214 F HA 0.796 5.283 4.527 -0.068 0.000 0.309 214 F C -0.924 175.115 175.800 0.398 0.000 1.089 214 F CA -1.094 57.152 58.000 0.410 0.000 0.940 214 F CB 1.594 40.775 39.000 0.301 0.000 1.273 214 F HN 0.504 nan 8.300 nan 0.000 0.450 215 R N 3.376 124.043 120.500 0.280 0.000 2.604 215 R HA 0.890 5.189 4.340 -0.068 0.000 0.281 215 R C -1.791 174.514 176.300 0.008 0.000 1.020 215 R CA -0.765 55.268 56.100 -0.111 0.000 0.899 215 R CB 1.743 31.653 30.300 -0.649 0.000 1.205 215 R HN 1.121 nan 8.270 nan 0.000 0.450 216 A N 4.480 127.303 122.820 0.004 0.000 2.322 216 A HA 0.607 4.886 4.320 -0.068 0.000 0.269 216 A C -0.265 177.308 177.584 -0.018 0.000 1.094 216 A CA -0.683 51.389 52.037 0.058 0.000 0.807 216 A CB 0.375 19.430 19.000 0.092 0.000 1.047 216 A HN 0.708 nan 8.150 nan 0.000 0.487 217 I N 2.507 123.093 120.570 0.027 0.000 2.498 217 I HA 0.303 4.432 4.170 -0.068 0.000 0.290 217 I C -1.395 174.800 176.117 0.130 0.000 1.032 217 I CA -1.890 59.439 61.300 0.047 0.000 1.073 217 I CB 2.527 40.538 38.000 0.019 0.000 1.251 217 I HN 0.576 nan 8.210 nan 0.000 0.426 218 P HA -0.128 nan 4.420 nan 0.000 0.218 218 P C 0.927 178.308 177.300 0.135 0.000 1.148 218 P CA 1.478 64.641 63.100 0.104 0.000 0.822 218 P CB 0.401 32.148 31.700 0.078 0.000 0.784 219 R N -3.113 117.529 120.500 0.237 0.000 2.541 219 R HA 0.119 4.418 4.340 -0.068 0.000 0.332 219 R C 0.499 176.804 176.300 0.009 0.000 0.951 219 R CA 0.226 56.388 56.100 0.103 0.000 1.136 219 R CB 0.157 30.477 30.300 0.034 0.000 1.449 219 R HN 0.283 nan 8.270 nan 0.000 0.531 220 W N 0.149 121.476 121.300 0.045 0.000 2.714 220 W HA 0.399 5.018 4.660 -0.069 0.000 0.353 220 W C 0.625 177.194 176.519 0.083 0.000 0.999 220 W CA -0.968 56.422 57.345 0.075 0.000 1.629 220 W CB 0.398 29.918 29.460 0.099 0.000 1.106 220 W HN -0.162 nan 8.180 nan 0.000 0.545 221 R N 0.135 120.796 120.500 0.270 0.000 3.758 221 R HA -0.167 4.132 4.340 -0.068 0.000 0.299 221 R C -0.070 176.310 176.300 0.133 0.000 1.182 221 R CA 1.126 57.321 56.100 0.158 0.000 0.809 221 R CB -1.927 28.446 30.300 0.122 0.000 1.249 221 R HN 0.236 nan 8.270 nan 0.000 0.497 222 A N 0.421 123.342 122.820 0.167 0.000 2.356 222 A HA 0.749 5.028 4.320 -0.068 0.000 0.323 222 A C -0.128 177.481 177.584 0.042 0.000 1.119 222 A CA -0.684 51.401 52.037 0.079 0.000 0.790 222 A CB 1.095 20.185 19.000 0.150 0.000 1.273 222 A HN 0.185 nan 8.150 nan 0.000 0.452 223 N N 0.740 119.441 118.700 0.001 0.000 2.321 223 N HA 0.432 5.131 4.740 -0.068 0.000 0.299 223 N C -1.449 174.079 175.510 0.029 0.000 1.048 223 N CA -0.313 52.765 53.050 0.045 0.000 0.836 223 N CB 2.190 40.709 38.487 0.053 0.000 1.269 223 N HN 0.663 nan 8.380 nan 0.000 0.486 224 L N 1.175 122.443 121.223 0.076 0.000 2.307 224 L HA 0.565 4.864 4.340 -0.068 0.000 0.284 224 L C -0.345 176.646 176.870 0.202 0.000 1.023 224 L CA -0.253 54.636 54.840 0.081 0.000 0.810 224 L CB 1.538 43.622 42.059 0.041 0.000 1.231 224 L HN 0.485 nan 8.230 nan 0.000 0.423 225 T N 6.076 120.703 114.554 0.122 0.000 2.928 225 T HA 0.612 4.921 4.350 -0.068 0.000 0.296 225 T C -1.087 173.636 174.700 0.037 0.000 1.000 225 T CA -0.573 61.593 62.100 0.110 0.000 0.989 225 T CB 0.998 69.761 68.868 -0.176 0.000 1.005 225 T HN 0.620 nan 8.240 nan 0.000 0.442 226 L N 2.886 124.154 121.223 0.075 0.000 2.422 226 L HA 1.053 5.352 4.340 -0.068 0.000 0.264 226 L C 0.061 176.897 176.870 -0.057 0.000 0.984 226 L CA -0.407 54.431 54.840 -0.004 0.000 0.819 226 L CB 1.795 43.856 42.059 0.004 0.000 1.330 226 L HN 1.031 nan 8.230 nan 0.000 0.410 227 G N 1.679 110.402 108.800 -0.128 0.000 2.291 227 G HA2 0.063 3.982 3.960 -0.068 0.000 0.249 227 G HA3 0.063 3.982 3.960 -0.068 0.000 0.249 227 G C -1.581 173.139 174.900 -0.300 0.000 1.340 227 G CA -0.682 44.258 45.100 -0.266 0.000 1.017 227 G HN 0.771 nan 8.290 nan 0.000 0.470 228 E N 1.158 121.113 120.200 -0.409 0.000 2.115 228 E HA 0.523 4.831 4.350 -0.068 0.000 0.282 228 E C -0.037 176.411 176.600 -0.253 0.000 0.987 228 E CA -0.553 55.653 56.400 -0.322 0.000 0.797 228 E CB 1.492 31.062 29.700 -0.216 0.000 1.086 228 E HN 0.393 nan 8.360 nan 0.000 0.397 229 N N 2.304 120.670 118.700 -0.557 0.000 3.513 229 N HA 0.405 5.104 4.740 -0.068 0.000 0.351 229 N C -1.425 173.750 175.510 -0.557 0.000 1.624 229 N CA -0.730 52.033 53.050 -0.478 0.000 0.712 229 N CB 1.463 39.575 38.487 -0.627 0.000 2.106 229 N HN 0.264 nan 8.380 nan 0.000 0.649 230 N N -0.484 118.026 118.700 -0.316 0.000 2.235 230 N HA 0.417 5.116 4.740 -0.068 0.000 0.293 230 N C -1.067 174.444 175.510 0.001 0.000 1.083 230 N CA -0.583 52.393 53.050 -0.123 0.000 0.801 230 N CB 1.962 40.394 38.487 -0.091 0.000 1.559 230 N HN 0.499 nan 8.380 nan 0.000 0.472 231 I N -0.123 120.382 120.570 -0.109 0.000 2.529 231 I HA 0.396 4.525 4.170 -0.068 0.000 0.284 231 I C -0.361 175.626 176.117 -0.217 0.000 1.082 231 I CA -0.189 60.950 61.300 -0.268 0.000 1.406 231 I CB 0.477 37.964 38.000 -0.854 0.000 1.405 231 I HN 0.589 nan 8.210 nan 0.000 0.548 232 N N 3.892 122.493 118.700 -0.165 0.000 2.531 232 N HA 0.555 5.254 4.740 -0.068 0.000 0.268 232 N C -1.082 174.339 175.510 -0.147 0.000 1.023 232 N CA -0.671 52.294 53.050 -0.142 0.000 0.896 232 N CB 1.579 39.985 38.487 -0.135 0.000 1.233 232 N HN 0.780 nan 8.380 nan 0.000 0.512 233 S N 0.984 116.607 115.700 -0.128 0.000 2.568 233 S HA 0.288 4.717 4.470 -0.068 0.000 0.293 233 S C -0.290 174.168 174.600 -0.236 0.000 1.089 233 S CA -0.722 57.390 58.200 -0.147 0.000 0.945 233 S CB 1.387 64.603 63.200 0.027 0.000 1.077 233 S HN 0.548 nan 8.310 nan 0.000 0.485 234 D N 2.383 122.509 120.400 -0.457 0.000 2.339 234 D HA 0.150 4.749 4.640 -0.068 0.000 0.217 234 D C 1.370 177.404 176.300 -0.443 0.000 1.050 234 D CA 0.673 54.344 54.000 -0.548 0.000 0.856 234 D CB 0.278 40.474 40.800 -1.007 0.000 0.922 234 D HN 0.713 nan 8.370 nan 0.000 0.518 235 I N -4.697 115.653 120.570 -0.367 0.000 4.398 235 I HA 0.240 4.369 4.170 -0.068 0.000 0.310 235 I C 0.260 176.141 176.117 -0.392 0.000 1.232 235 I CA -0.198 60.879 61.300 -0.371 0.000 1.312 235 I CB 0.328 38.044 38.000 -0.473 0.000 1.347 235 I HN -0.332 nan 8.210 nan 0.000 0.454 236 F N 1.791 121.763 119.950 0.038 0.000 2.509 236 F HA 0.619 5.105 4.527 -0.068 0.000 0.334 236 F C 0.838 176.694 175.800 0.094 0.000 1.060 236 F CA -0.882 57.190 58.000 0.120 0.000 0.997 236 F CB 0.933 40.055 39.000 0.203 0.000 1.271 236 F HN -0.261 nan 8.300 nan 0.000 0.488 237 R N -0.061 120.667 120.500 0.381 0.000 2.608 237 R HA 0.425 4.724 4.340 -0.068 0.000 0.255 237 R C -0.625 175.847 176.300 0.286 0.000 1.086 237 R CA -0.716 55.528 56.100 0.241 0.000 1.125 237 R CB 1.721 32.138 30.300 0.196 0.000 1.193 237 R HN 0.561 nan 8.270 nan 0.000 0.553 238 S N 0.530 116.338 115.700 0.179 0.000 2.525 238 S HA 0.471 4.900 4.470 -0.068 0.000 0.278 238 S C -1.293 173.465 174.600 0.264 0.000 1.234 238 S CA -0.696 57.563 58.200 0.097 0.000 1.058 238 S CB 0.401 63.606 63.200 0.008 0.000 0.983 238 S HN 0.467 nan 8.310 nan 0.000 0.495 239 W N 2.794 124.082 121.300 -0.021 0.000 3.083 239 W HA 0.719 5.337 4.660 -0.069 0.000 0.333 239 W C -0.627 175.941 176.519 0.081 0.000 1.217 239 W CA -1.005 56.338 57.345 -0.004 0.000 1.170 239 W CB 0.200 29.614 29.460 -0.077 0.000 1.437 239 W HN 0.591 nan 8.180 nan 0.000 0.557 240 S N 1.554 117.376 115.700 0.203 0.000 2.616 240 S HA 0.797 5.226 4.470 -0.068 0.000 0.277 240 S C -0.984 173.785 174.600 0.282 0.000 1.234 240 S CA -0.420 57.846 58.200 0.110 0.000 1.028 240 S CB 0.961 64.191 63.200 0.050 0.000 0.988 240 S HN 1.240 nan 8.310 nan 0.000 0.522 241 Y N -1.904 118.440 120.300 0.072 0.000 2.565 241 Y HA 0.605 5.114 4.550 -0.069 0.000 0.330 241 Y C -1.201 174.760 175.900 0.102 0.000 1.150 241 Y CA -1.065 57.149 58.100 0.189 0.000 1.055 241 Y CB 0.558 39.228 38.460 0.350 0.000 1.337 241 Y HN 0.594 nan 8.280 nan 0.000 0.457 242 T N 3.099 117.758 114.554 0.176 0.000 2.767 242 T HA 0.754 5.063 4.350 -0.068 0.000 0.288 242 T C 0.254 175.096 174.700 0.236 0.000 0.963 242 T CA 0.302 62.429 62.100 0.045 0.000 1.019 242 T CB 0.836 69.721 68.868 0.028 0.000 0.923 242 T HN 1.315 nan 8.240 nan 0.000 0.468 243 G N 1.231 110.129 108.800 0.162 0.000 2.360 243 G HA2 0.612 4.531 3.960 -0.068 0.000 0.276 243 G HA3 0.612 4.531 3.960 -0.068 0.000 0.276 243 G C -1.853 173.126 174.900 0.132 0.000 1.256 243 G CA -0.183 45.013 45.100 0.159 0.000 0.890 243 G HN 0.899 nan 8.290 nan 0.000 0.486 244 A N -0.989 121.881 122.820 0.084 0.000 2.435 244 A HA 1.027 5.306 4.320 -0.068 0.000 0.296 244 A C -0.014 177.586 177.584 0.026 0.000 1.147 244 A CA 0.327 52.395 52.037 0.050 0.000 0.775 244 A CB 1.668 20.683 19.000 0.025 0.000 1.340 244 A HN 2.389 nan 8.150 nan 0.000 0.427 245 S N -0.440 115.268 115.700 0.013 0.000 2.537 245 S HA 0.637 5.066 4.470 -0.068 0.000 0.270 245 S C -1.649 172.946 174.600 -0.009 0.000 1.142 245 S CA -0.517 57.674 58.200 -0.015 0.000 0.870 245 S CB 1.219 64.402 63.200 -0.027 0.000 1.112 245 S HN 1.756 nan 8.310 nan 0.000 0.466 246 L N 1.753 122.981 121.223 0.007 0.000 2.349 246 L HA 0.730 5.028 4.340 -0.068 0.000 0.278 246 L C -1.001 175.861 176.870 -0.013 0.000 0.996 246 L CA 0.031 54.886 54.840 0.025 0.000 0.825 246 L CB 1.419 43.522 42.059 0.073 0.000 1.243 246 L HN 0.925 nan 8.230 nan 0.000 0.412 247 E N 2.731 122.835 120.200 -0.159 0.000 2.293 247 E HA 0.516 4.825 4.350 -0.068 0.000 0.270 247 E C -0.515 175.786 176.600 -0.499 0.000 0.879 247 E CA -0.920 55.230 56.400 -0.416 0.000 0.756 247 E CB 1.662 31.206 29.700 -0.261 0.000 1.208 247 E HN 0.661 nan 8.360 nan 0.000 0.428 254 P HA -0.111 nan 4.420 nan 0.000 0.252 254 P C -2.162 175.173 177.300 0.059 0.000 1.126 254 P CA -0.429 62.703 63.100 0.053 0.000 0.777 254 P CB -0.167 31.567 31.700 0.057 0.000 0.711 255 P HA -0.185 nan 4.420 nan 0.000 0.217 255 P C 1.132 178.482 177.300 0.084 0.000 1.151 255 P CA 1.582 64.728 63.100 0.076 0.000 0.849 255 P CB -0.004 31.746 31.700 0.082 0.000 0.787 256 R N -0.515 120.040 120.500 0.092 0.000 2.417 256 R HA -0.019 4.280 4.340 -0.068 0.000 0.220 256 R C 1.879 178.209 176.300 0.050 0.000 1.128 256 R CA 0.782 56.925 56.100 0.071 0.000 1.048 256 R CB -0.748 29.601 30.300 0.083 0.000 0.835 256 R HN 0.351 nan 8.270 nan 0.000 0.483 257 L N -1.717 119.541 121.223 0.059 0.000 2.840 257 L HA 0.257 4.556 4.340 -0.068 0.000 0.249 257 L C 0.641 177.546 176.870 0.059 0.000 1.119 257 L CA -0.245 54.629 54.840 0.056 0.000 0.930 257 L CB 0.225 42.315 42.059 0.052 0.000 1.295 257 L HN -0.055 nan 8.230 nan 0.000 0.534 258 R N 0.380 120.914 120.500 0.056 0.000 2.602 258 R HA 0.636 4.935 4.340 -0.068 0.000 0.237 258 R C 0.144 176.463 176.300 0.031 0.000 1.219 258 R CA -0.364 55.760 56.100 0.039 0.000 1.121 258 R CB 0.308 30.630 30.300 0.037 0.000 1.408 258 R HN 0.001 nan 8.270 nan 0.000 0.559 259 G N -0.215 108.575 108.800 -0.016 0.000 2.417 259 G HA2 0.482 4.401 3.960 -0.068 0.000 0.334 259 G HA3 0.482 4.401 3.960 -0.068 0.000 0.334 259 G C -1.256 173.632 174.900 -0.020 0.000 1.150 259 G CA -0.484 44.562 45.100 -0.090 0.000 0.923 259 G HN 0.546 nan 8.290 nan 0.000 0.485 260 Y N -0.779 119.474 120.300 -0.080 0.000 2.675 260 Y HA 0.786 5.293 4.550 -0.072 0.000 0.328 260 Y C 0.353 176.209 175.900 -0.073 0.000 1.092 260 Y CA -1.773 56.290 58.100 -0.063 0.000 1.190 260 Y CB 0.970 39.400 38.460 -0.050 0.000 1.350 260 Y HN 0.698 nan 8.280 nan 0.000 0.525 261 A N 1.884 124.817 122.820 0.188 0.000 2.476 261 A HA 0.370 4.649 4.320 -0.068 0.000 0.275 261 A C -2.535 175.097 177.584 0.080 0.000 1.133 261 A CA -1.446 50.634 52.037 0.073 0.000 0.797 261 A CB -1.003 18.040 19.000 0.072 0.000 1.081 261 A HN 0.551 nan 8.150 nan 0.000 0.510 262 P HA 0.176 nan 4.420 nan 0.000 0.259 262 P C -0.521 176.764 177.300 -0.025 0.000 1.635 262 P CA 0.019 63.068 63.100 -0.086 0.000 1.199 262 P CB 0.009 31.617 31.700 -0.153 0.000 1.850 263 Q N 2.345 122.160 119.800 0.025 0.000 2.244 263 Q HA 0.117 4.416 4.340 -0.068 0.000 0.276 263 Q C 0.445 176.442 176.000 -0.006 0.000 1.122 263 Q CA 0.420 56.224 55.803 0.001 0.000 0.920 263 Q CB -0.339 28.407 28.738 0.014 0.000 1.186 263 Q HN 0.488 nan 8.270 nan 0.000 0.393 264 I N 0.104 120.665 120.570 -0.015 0.000 2.396 264 I HA 0.690 4.819 4.170 -0.068 0.000 0.292 264 I C -0.209 175.933 176.117 0.041 0.000 0.999 264 I CA -0.453 60.868 61.300 0.035 0.000 1.310 264 I CB 1.613 39.647 38.000 0.055 0.000 1.404 264 I HN 0.488 nan 8.210 nan 0.000 0.496 265 T N 2.044 116.578 114.554 -0.034 0.000 2.903 265 T HA 0.950 5.259 4.350 -0.068 0.000 0.299 265 T C -0.210 174.148 174.700 -0.570 0.000 1.093 265 T CA -0.298 61.629 62.100 -0.289 0.000 1.002 265 T CB 1.671 70.387 68.868 -0.253 0.000 1.127 265 T HN 1.224 nan 8.240 nan 0.000 0.488 266 G N 0.449 108.536 108.800 -1.189 0.000 2.494 266 G HA2 0.605 4.524 3.960 -0.068 0.000 0.308 266 G HA3 0.605 4.524 3.960 -0.068 0.000 0.308 266 G C -2.086 172.182 174.900 -1.053 0.000 1.263 266 G CA -0.895 43.553 45.100 -1.088 0.000 0.840 266 G HN 0.926 nan 8.290 nan 0.000 0.479 267 I N 0.454 120.697 120.570 -0.545 0.000 2.619 267 I HA 0.634 4.763 4.170 -0.068 0.000 0.292 267 I C -0.089 176.054 176.117 0.043 0.000 1.100 267 I CA -0.985 60.167 61.300 -0.246 0.000 1.043 267 I CB 2.353 40.234 38.000 -0.199 0.000 1.239 267 I HN 0.757 nan 8.210 nan 0.000 0.420 268 A N 4.442 127.326 122.820 0.106 0.000 2.318 268 A HA 0.518 4.797 4.320 -0.068 0.000 0.324 268 A C 0.555 178.179 177.584 0.066 0.000 1.170 268 A CA -0.481 51.627 52.037 0.119 0.000 0.810 268 A CB 0.975 20.054 19.000 0.132 0.000 1.198 268 A HN 0.885 nan 8.150 nan 0.000 0.484 269 E N 0.665 120.899 120.200 0.057 0.000 2.023 269 E HA -0.122 4.187 4.350 -0.068 0.000 0.196 269 E C 1.228 177.874 176.600 0.076 0.000 1.003 269 E CA 1.967 58.406 56.400 0.065 0.000 0.809 269 E CB -0.098 29.610 29.700 0.014 0.000 0.755 269 E HN 0.859 nan 8.360 nan 0.000 0.449 270 T N -0.772 113.814 114.554 0.053 0.000 2.876 270 T HA 0.199 4.508 4.350 -0.068 0.000 0.277 270 T C 0.149 174.880 174.700 0.051 0.000 0.997 270 T CA -1.023 61.122 62.100 0.076 0.000 0.966 270 T CB 0.720 69.641 68.868 0.088 0.000 1.312 270 T HN -0.196 nan 8.240 nan 0.000 0.598 271 N N 1.735 120.482 118.700 0.078 0.000 2.406 271 N HA 0.465 5.164 4.740 -0.068 0.000 0.274 271 N C -0.496 175.054 175.510 0.068 0.000 1.249 271 N CA -0.025 53.071 53.050 0.077 0.000 0.951 271 N CB 0.174 38.782 38.487 0.201 0.000 1.241 271 N HN 0.849 nan 8.380 nan 0.000 0.485 272 A N 2.385 125.210 122.820 0.009 0.000 2.355 272 A HA 0.534 4.813 4.320 -0.068 0.000 0.324 272 A C 0.200 177.750 177.584 -0.058 0.000 1.117 272 A CA -0.903 51.118 52.037 -0.025 0.000 0.785 272 A CB 1.432 20.408 19.000 -0.040 0.000 1.254 272 A HN 0.622 nan 8.150 nan 0.000 0.453 273 R N 1.773 122.238 120.500 -0.059 0.000 2.265 273 R HA 0.505 4.804 4.340 -0.068 0.000 0.314 273 R C -1.482 174.747 176.300 -0.118 0.000 1.053 273 R CA -0.112 55.940 56.100 -0.080 0.000 0.931 273 R CB 0.503 30.762 30.300 -0.069 0.000 1.024 273 R HN 0.428 nan 8.270 nan 0.000 0.457 274 V N 5.987 125.816 119.914 -0.142 0.000 2.384 274 V HA 0.311 4.389 4.120 -0.068 0.000 0.287 274 V C -0.490 175.574 176.094 -0.050 0.000 1.020 274 V CA -0.740 61.452 62.300 -0.179 0.000 0.850 274 V CB 1.482 33.048 31.823 -0.430 0.000 0.987 274 V HN 0.606 nan 8.190 nan 0.000 0.436 275 V N 6.932 126.795 119.914 -0.085 0.000 2.448 275 V HA 0.658 4.737 4.120 -0.068 0.000 0.295 275 V C -0.555 175.485 176.094 -0.090 0.000 1.025 275 V CA -0.223 62.041 62.300 -0.060 0.000 0.859 275 V CB 1.981 33.738 31.823 -0.110 0.000 0.988 275 V HN 0.622 nan 8.190 nan 0.000 0.431 276 V N 7.044 126.939 119.914 -0.031 0.000 2.398 276 V HA 0.803 4.882 4.120 -0.068 0.000 0.286 276 V C 0.223 176.268 176.094 -0.083 0.000 1.026 276 V CA 0.186 62.435 62.300 -0.085 0.000 0.868 276 V CB 1.440 33.227 31.823 -0.059 0.000 0.982 276 V HN 1.133 nan 8.190 nan 0.000 0.443 277 S N 3.774 119.408 115.700 -0.111 0.000 2.651 277 S HA 0.841 5.270 4.470 -0.068 0.000 0.279 277 S C -1.057 173.489 174.600 -0.089 0.000 1.148 277 S CA -0.852 57.288 58.200 -0.100 0.000 0.837 277 S CB 2.352 65.486 63.200 -0.111 0.000 1.138 277 S HN 0.769 nan 8.310 nan 0.000 0.478 278 Q N 0.751 120.504 119.800 -0.078 0.000 2.263 278 Q HA 0.451 4.750 4.340 -0.068 0.000 0.262 278 Q C -0.196 175.773 176.000 -0.052 0.000 0.984 278 Q CA -0.510 55.257 55.803 -0.060 0.000 0.813 278 Q CB 1.001 29.704 28.738 -0.057 0.000 1.299 278 Q HN 0.775 nan 8.270 nan 0.000 0.428 279 Q N 1.525 121.303 119.800 -0.037 0.000 2.095 279 Q HA -0.290 4.009 4.340 -0.068 0.000 0.396 279 Q C 0.628 176.589 176.000 -0.065 0.000 0.650 279 Q CA 2.183 57.962 55.803 -0.039 0.000 0.949 279 Q CB -1.727 26.994 28.738 -0.028 0.000 2.635 279 Q HN 0.927 nan 8.270 nan 0.000 0.845 280 G N 0.467 109.220 108.800 -0.078 0.000 3.044 280 G HA2 0.183 4.102 3.960 -0.068 0.000 0.223 280 G HA3 0.183 4.102 3.960 -0.068 0.000 0.223 280 G C 0.461 175.295 174.900 -0.110 0.000 1.123 280 G CA 0.243 45.285 45.100 -0.097 0.000 0.765 280 G HN 0.185 nan 8.290 nan 0.000 0.546 281 R N 0.846 121.287 120.500 -0.099 0.000 2.442 281 R HA 0.336 4.635 4.340 -0.068 0.000 0.291 281 R C -0.549 175.678 176.300 -0.122 0.000 1.069 281 R CA -0.224 55.810 56.100 -0.110 0.000 1.022 281 R CB 0.811 31.060 30.300 -0.085 0.000 0.976 281 R HN -0.064 nan 8.270 nan 0.000 0.443 282 V N 7.623 127.444 119.914 -0.155 0.000 2.387 282 V HA 0.017 4.096 4.120 -0.068 0.000 0.260 282 V C 1.281 177.293 176.094 -0.136 0.000 1.054 282 V CA 0.035 62.239 62.300 -0.162 0.000 0.967 282 V CB 1.005 32.695 31.823 -0.221 0.000 1.036 282 V HN 0.832 nan 8.190 nan 0.000 0.481 283 L N 4.537 125.707 121.223 -0.088 0.000 2.249 283 L HA 0.246 4.544 4.340 -0.068 0.000 0.207 283 L C 0.259 177.144 176.870 0.025 0.000 1.090 283 L CA 1.026 55.839 54.840 -0.045 0.000 0.802 283 L CB 0.082 42.123 42.059 -0.030 0.000 0.947 283 L HN 0.656 nan 8.230 nan 0.000 0.453 284 Y N 0.758 120.972 120.300 -0.143 0.000 2.424 284 Y HA 0.275 4.786 4.550 -0.065 0.000 0.323 284 Y C -1.781 174.025 175.900 -0.157 0.000 1.174 284 Y CA -1.324 56.692 58.100 -0.140 0.000 1.060 284 Y CB 1.357 39.746 38.460 -0.118 0.000 1.314 284 Y HN 0.074 nan 8.280 nan 0.000 0.439 285 D N 4.380 124.460 120.400 -0.534 0.000 2.312 285 D HA 0.355 4.954 4.640 -0.068 0.000 0.229 285 D C -1.722 174.310 176.300 -0.446 0.000 1.337 285 D CA 0.060 53.852 54.000 -0.345 0.000 0.964 285 D CB 0.979 41.647 40.800 -0.220 0.000 1.456 285 D HN 0.666 nan 8.370 nan 0.000 0.547 289 P HA 0.408 nan 4.420 nan 0.000 0.285 289 P C -0.393 176.734 177.300 -0.287 0.000 1.259 289 P CA -0.047 62.630 63.100 -0.705 0.000 0.794 289 P CB 1.495 32.514 31.700 -1.135 0.000 0.940 290 A N 2.787 125.510 122.820 -0.162 0.000 2.603 290 A HA 0.397 4.676 4.320 -0.068 0.000 0.235 290 A C 0.989 178.491 177.584 -0.137 0.000 1.035 290 A CA 1.404 53.401 52.037 -0.067 0.000 0.755 290 A CB -1.411 17.603 19.000 0.023 0.000 0.954 290 A HN 0.997 nan 8.150 nan 0.000 0.511 291 G N 1.900 110.537 108.800 -0.272 0.000 2.353 291 G HA2 0.219 4.138 3.960 -0.068 0.000 0.615 291 G HA3 0.219 4.138 3.960 -0.068 0.000 0.615 291 G C -3.222 171.327 174.900 -0.586 0.000 1.280 291 G CA -0.374 44.216 45.100 -0.851 0.000 1.000 291 G HN 0.916 nan 8.290 nan 0.000 0.516 292 P HA 0.504 nan 4.420 nan 0.000 0.269 292 P C -0.749 176.439 177.300 -0.186 0.000 1.215 292 P CA 0.258 63.120 63.100 -0.396 0.000 0.780 292 P CB 0.383 31.882 31.700 -0.335 0.000 0.898 293 F N -1.641 118.200 119.950 -0.181 0.000 2.578 293 F HA 0.646 5.137 4.527 -0.060 0.000 0.311 293 F C -0.827 174.902 175.800 -0.119 0.000 1.094 293 F CA -1.376 56.539 58.000 -0.142 0.000 0.923 293 F CB 1.545 40.471 39.000 -0.123 0.000 1.230 293 F HN 0.225 nan 8.300 nan 0.000 0.450 294 S N 4.559 120.344 115.700 0.141 0.000 2.664 294 S HA 0.552 4.981 4.470 -0.068 0.000 0.262 294 S C -0.869 173.753 174.600 0.037 0.000 1.229 294 S CA -0.512 57.718 58.200 0.049 0.000 1.151 294 S CB -0.118 63.067 63.200 -0.025 0.000 1.054 294 S HN 0.669 nan 8.310 nan 0.000 0.483 295 I N 5.397 125.975 120.570 0.014 0.000 2.406 295 I HA 0.161 4.290 4.170 -0.068 0.000 0.293 295 I C 0.834 176.862 176.117 -0.149 0.000 1.101 295 I CA 0.213 61.390 61.300 -0.205 0.000 1.334 295 I CB 0.604 38.291 38.000 -0.521 0.000 1.421 295 I HN 0.674 nan 8.210 nan 0.000 0.513 296 Q N 4.615 124.358 119.800 -0.095 0.000 2.324 296 Q HA 0.250 4.549 4.340 -0.068 0.000 0.373 296 Q C -0.842 175.144 176.000 -0.024 0.000 0.909 296 Q CA -0.359 55.417 55.803 -0.045 0.000 1.135 296 Q CB 0.517 29.244 28.738 -0.019 0.000 1.313 296 Q HN 0.551 nan 8.270 nan 0.000 0.417 297 D N 0.563 120.945 120.400 -0.030 0.000 2.469 297 D HA 0.176 4.774 4.640 -0.068 0.000 0.213 297 D C 0.294 176.619 176.300 0.041 0.000 1.135 297 D CA -0.104 53.921 54.000 0.041 0.000 0.834 297 D CB 0.897 41.797 40.800 0.167 0.000 1.009 297 D HN 0.296 nan 8.370 nan 0.000 0.507 298 L N 1.507 122.730 121.223 0.001 0.000 2.456 298 L HA 0.101 4.400 4.340 -0.068 0.000 0.272 298 L C 0.171 177.035 176.870 -0.010 0.000 1.189 298 L CA -0.250 54.587 54.840 -0.004 0.000 0.846 298 L CB 0.282 42.319 42.059 -0.036 0.000 1.111 298 L HN -0.242 nan 8.230 nan 0.000 0.475 299 D N 1.195 121.586 120.400 -0.016 0.000 2.583 299 D HA -0.098 4.501 4.640 -0.068 0.000 0.232 299 D C 1.160 177.441 176.300 -0.032 0.000 1.128 299 D CA 0.396 54.382 54.000 -0.023 0.000 0.859 299 D CB 0.776 41.557 40.800 -0.031 0.000 1.169 299 D HN 0.511 nan 8.370 nan 0.000 0.481 300 S N 1.632 117.319 115.700 -0.022 0.000 2.413 300 S HA -0.236 4.193 4.470 -0.068 0.000 0.237 300 S C 1.592 176.162 174.600 -0.049 0.000 1.044 300 S CA 1.718 59.905 58.200 -0.021 0.000 1.024 300 S CB -0.128 63.067 63.200 -0.009 0.000 0.829 300 S HN 0.563 nan 8.310 nan 0.000 0.475 301 S N 0.152 115.815 115.700 -0.062 0.000 2.597 301 S HA 0.308 4.737 4.470 -0.068 0.000 0.224 301 S C 0.222 174.759 174.600 -0.104 0.000 0.955 301 S CA -0.530 57.618 58.200 -0.086 0.000 0.933 301 S CB 0.026 63.175 63.200 -0.085 0.000 0.788 301 S HN 0.162 nan 8.310 nan 0.000 0.488 302 V N 3.257 123.108 119.914 -0.105 0.000 2.673 302 V HA 0.295 4.374 4.120 -0.068 0.000 0.303 302 V C 0.433 176.437 176.094 -0.151 0.000 1.046 302 V CA 0.230 62.461 62.300 -0.115 0.000 1.126 302 V CB 0.065 31.825 31.823 -0.106 0.000 0.934 302 V HN 0.477 nan 8.190 nan 0.000 0.487 303 R N 2.454 122.873 120.500 -0.135 0.000 2.808 303 R HA 0.722 5.021 4.340 -0.068 0.000 0.272 303 R C 0.250 176.482 176.300 -0.113 0.000 0.995 303 R CA 0.170 56.181 56.100 -0.148 0.000 0.917 303 R CB 1.767 31.983 30.300 -0.141 0.000 1.217 303 R HN 1.080 nan 8.270 nan 0.000 0.471 304 G N 1.609 110.343 108.800 -0.111 0.000 2.681 304 G HA2 -0.276 3.643 3.960 -0.068 0.000 0.220 304 G HA3 -0.276 3.643 3.960 -0.068 0.000 0.220 304 G C -0.914 173.950 174.900 -0.061 0.000 1.353 304 G CA -0.095 44.967 45.100 -0.064 0.000 0.872 304 G HN 0.778 nan 8.290 nan 0.000 0.557 305 R N -0.835 119.652 120.500 -0.022 0.000 2.486 305 R HA 0.794 5.093 4.340 -0.068 0.000 0.286 305 R C -0.128 176.161 176.300 -0.019 0.000 0.999 305 R CA -0.941 55.153 56.100 -0.009 0.000 0.993 305 R CB 1.064 31.384 30.300 0.033 0.000 1.084 305 R HN 0.533 nan 8.270 nan 0.000 0.487 306 L N 1.487 122.692 121.223 -0.030 0.000 2.334 306 L HA 0.396 4.695 4.340 -0.068 0.000 0.272 306 L C -0.523 176.295 176.870 -0.088 0.000 1.020 306 L CA -1.065 53.738 54.840 -0.061 0.000 0.812 306 L CB 1.742 43.755 42.059 -0.076 0.000 1.264 306 L HN 0.627 nan 8.230 nan 0.000 0.439 307 D N 1.826 122.153 120.400 -0.121 0.000 2.329 307 D HA 0.378 4.977 4.640 -0.068 0.000 0.232 307 D C -0.694 175.439 176.300 -0.279 0.000 1.088 307 D CA -0.081 53.815 54.000 -0.174 0.000 0.835 307 D CB 2.110 42.837 40.800 -0.122 0.000 1.078 307 D HN 0.007 nan 8.370 nan 0.000 0.495 308 V N 2.223 121.835 119.914 -0.504 0.000 2.513 308 V HA 0.366 4.445 4.120 -0.068 0.000 0.299 308 V C 0.178 175.914 176.094 -0.597 0.000 1.035 308 V CA -0.777 61.129 62.300 -0.656 0.000 0.889 308 V CB 2.084 33.197 31.823 -1.185 0.000 0.988 308 V HN 0.435 nan 8.190 nan 0.000 0.440 309 E N 3.277 123.272 120.200 -0.343 0.000 2.234 309 E HA 0.610 4.919 4.350 -0.068 0.000 0.266 309 E C -1.811 174.710 176.600 -0.133 0.000 0.877 309 E CA -0.582 55.697 56.400 -0.202 0.000 0.758 309 E CB 2.250 31.866 29.700 -0.140 0.000 1.170 309 E HN 0.445 nan 8.360 nan 0.000 0.415 310 V N 6.426 126.313 119.914 -0.046 0.000 2.266 310 V HA 0.219 4.298 4.120 -0.068 0.000 0.271 310 V C -0.191 175.896 176.094 -0.012 0.000 1.032 310 V CA -0.688 61.609 62.300 -0.005 0.000 0.806 310 V CB 0.535 32.439 31.823 0.136 0.000 1.052 310 V HN 0.641 nan 8.190 nan 0.000 0.449 311 I N 4.367 124.911 120.570 -0.043 0.000 2.294 311 I HA 0.351 4.480 4.170 -0.068 0.000 0.295 311 I C 0.619 176.707 176.117 -0.047 0.000 1.098 311 I CA 0.323 61.600 61.300 -0.037 0.000 1.277 311 I CB 0.202 38.177 38.000 -0.042 0.000 1.434 311 I HN 0.485 nan 8.210 nan 0.000 0.498 312 E N 5.457 125.625 120.200 -0.053 0.000 2.390 312 E HA 0.030 4.339 4.350 -0.068 0.000 0.261 312 E C 0.294 176.817 176.600 -0.128 0.000 1.076 312 E CA -0.101 56.253 56.400 -0.076 0.000 0.905 312 E CB 0.670 30.315 29.700 -0.092 0.000 0.984 312 E HN 0.639 nan 8.360 nan 0.000 0.427 313 Q N 0.999 120.713 119.800 -0.143 0.000 2.500 313 Q HA -0.123 4.176 4.340 -0.068 0.000 0.213 313 Q C 1.250 176.832 176.000 -0.696 0.000 0.974 313 Q CA 0.593 56.256 55.803 -0.234 0.000 0.918 313 Q CB 0.054 28.785 28.738 -0.010 0.000 0.980 313 Q HN 0.420 nan 8.270 nan 0.000 0.505 314 N N -1.413 116.883 118.700 -0.674 0.000 2.236 314 N HA 0.013 4.712 4.740 -0.068 0.000 0.196 314 N C 0.863 176.177 175.510 -0.328 0.000 1.114 314 N CA 0.940 53.504 53.050 -0.810 0.000 0.859 314 N CB 1.124 39.291 38.487 -0.533 0.000 0.982 314 N HN 0.188 nan 8.380 nan 0.000 0.493 315 G N 0.822 109.494 108.800 -0.214 0.000 2.179 315 G HA2 -0.235 3.684 3.960 -0.068 0.000 0.220 315 G HA3 -0.235 3.684 3.960 -0.068 0.000 0.220 315 G C -0.206 174.681 174.900 -0.022 0.000 0.990 315 G CA -0.415 44.636 45.100 -0.082 0.000 0.646 315 G HN 0.393 nan 8.290 nan 0.000 0.517 316 R N 0.911 121.376 120.500 -0.058 0.000 2.221 316 R HA 0.419 4.718 4.340 -0.068 0.000 0.327 316 R C -0.006 176.308 176.300 0.024 0.000 1.033 316 R CA -0.316 55.775 56.100 -0.014 0.000 0.887 316 R CB 0.689 30.843 30.300 -0.244 0.000 1.057 316 R HN 0.128 nan 8.270 nan 0.000 0.455 317 K N 4.016 124.500 120.400 0.139 0.000 2.264 317 K HA 0.198 4.477 4.320 -0.068 0.000 0.277 317 K C -0.481 176.227 176.600 0.181 0.000 1.067 317 K CA -0.311 56.040 56.287 0.105 0.000 0.900 317 K CB 1.411 33.955 32.500 0.073 0.000 1.124 317 K HN 0.249 nan 8.250 nan 0.000 0.469 318 K N 1.655 122.127 120.400 0.119 0.000 2.206 318 K HA 0.299 4.578 4.320 -0.068 0.000 0.264 318 K C -0.304 176.364 176.600 0.113 0.000 0.967 318 K CA -0.486 55.895 56.287 0.157 0.000 0.844 318 K CB 1.997 34.571 32.500 0.123 0.000 1.099 318 K HN 0.305 nan 8.250 nan 0.000 0.441 319 T N 2.451 117.067 114.554 0.103 0.000 2.906 319 T HA 0.754 5.063 4.350 -0.068 0.000 0.295 319 T C -1.505 173.187 174.700 -0.013 0.000 1.061 319 T CA -0.646 61.446 62.100 -0.014 0.000 1.000 319 T CB 0.515 69.356 68.868 -0.045 0.000 1.103 319 T HN 0.519 nan 8.240 nan 0.000 0.486 320 F N 0.350 120.103 119.950 -0.329 0.000 3.090 320 F HA 0.778 5.269 4.527 -0.061 0.000 0.324 320 F C -1.535 173.917 175.800 -0.580 0.000 1.189 320 F CA -1.219 56.298 58.000 -0.805 0.000 0.907 320 F CB 1.264 39.756 39.000 -0.846 0.000 1.445 320 F HN 0.430 nan 8.300 nan 0.000 0.500 321 Q N 1.027 120.621 119.800 -0.343 0.000 2.359 321 Q HA 0.745 5.044 4.340 -0.068 0.000 0.274 321 Q C -1.819 174.326 176.000 0.242 0.000 1.074 321 Q CA -1.208 54.620 55.803 0.042 0.000 0.810 321 Q CB 3.452 32.343 28.738 0.255 0.000 1.342 321 Q HN 0.581 nan 8.270 nan 0.000 0.427 322 V N 1.053 121.056 119.914 0.148 0.000 2.735 322 V HA 0.365 4.444 4.120 -0.068 0.000 0.310 322 V C -0.944 175.191 176.094 0.068 0.000 1.061 322 V CA -0.804 61.580 62.300 0.140 0.000 0.913 322 V CB 2.226 34.129 31.823 0.134 0.000 1.005 322 V HN 0.743 nan 8.190 nan 0.000 0.428 323 D N 2.552 122.987 120.400 0.058 0.000 2.349 323 D HA 0.358 4.957 4.640 -0.068 0.000 0.232 323 D C 0.117 176.374 176.300 -0.071 0.000 1.071 323 D CA -0.022 53.985 54.000 0.012 0.000 0.832 323 D CB 2.091 42.924 40.800 0.055 0.000 1.086 323 D HN 0.769 nan 8.370 nan 0.000 0.504 324 T N -0.477 113.995 114.554 -0.137 0.000 2.898 324 T HA 0.437 4.746 4.350 -0.068 0.000 0.301 324 T C 0.515 174.951 174.700 -0.440 0.000 1.049 324 T CA -0.897 61.045 62.100 -0.262 0.000 1.095 324 T CB 1.313 70.023 68.868 -0.262 0.000 0.976 324 T HN 0.308 nan 8.240 nan 0.000 0.539 325 A N 2.639 125.025 122.820 -0.724 0.000 2.511 325 A HA 0.446 4.725 4.320 -0.068 0.000 0.242 325 A C 1.002 178.053 177.584 -0.888 0.000 1.069 325 A CA -0.229 50.989 52.037 -1.365 0.000 0.763 325 A CB -0.349 17.841 19.000 -1.350 0.000 1.001 325 A HN 1.346 nan 8.150 nan 0.000 0.498 326 S N 2.612 117.906 115.700 -0.676 0.000 3.158 326 S HA 0.400 4.828 4.470 -0.068 0.000 0.215 326 S C -0.192 174.438 174.600 0.052 0.000 1.359 326 S CA -0.689 57.415 58.200 -0.159 0.000 0.974 326 S CB -0.142 63.077 63.200 0.032 0.000 1.336 326 S HN 0.581 nan 8.310 nan 0.000 0.488 327 V N 3.629 123.513 119.914 -0.051 0.000 2.617 327 V HA 0.111 4.190 4.120 -0.068 0.000 0.304 327 V C -1.915 174.212 176.094 0.056 0.000 1.040 327 V CA -1.077 61.263 62.300 0.067 0.000 1.149 327 V CB -0.375 31.454 31.823 0.010 0.000 0.914 327 V HN 0.574 nan 8.190 nan 0.000 0.487 328 P HA -0.094 nan 4.420 nan 0.000 0.258 328 P C -0.285 177.049 177.300 0.057 0.000 1.172 328 P CA 0.396 63.547 63.100 0.085 0.000 0.762 328 P CB -0.043 31.720 31.700 0.105 0.000 0.764 329 Y N 5.139 125.266 120.300 -0.289 0.000 2.604 329 Y HA 0.082 4.591 4.550 -0.069 0.000 0.341 329 Y C 0.029 175.810 175.900 -0.197 0.000 1.249 329 Y CA -0.598 57.264 58.100 -0.397 0.000 1.926 329 Y CB -0.461 37.478 38.460 -0.868 0.000 1.941 329 Y HN 0.199 nan 8.280 nan 0.000 0.426 330 L N 2.180 123.408 121.223 0.009 0.000 2.332 330 L HA 0.634 4.933 4.340 -0.068 0.000 0.269 330 L C 0.168 177.025 176.870 -0.021 0.000 1.016 330 L CA -0.814 54.043 54.840 0.030 0.000 0.809 330 L CB 2.017 44.132 42.059 0.093 0.000 1.280 330 L HN 0.175 nan 8.230 nan 0.000 0.447 331 T N -0.320 114.245 114.554 0.019 0.000 2.816 331 T HA 0.435 4.744 4.350 -0.068 0.000 0.299 331 T C -1.010 173.729 174.700 0.066 0.000 1.230 331 T CA -0.765 61.345 62.100 0.015 0.000 1.007 331 T CB 1.679 70.529 68.868 -0.030 0.000 1.289 331 T HN 0.394 nan 8.240 nan 0.000 0.508 332 R N 2.556 123.092 120.500 0.061 0.000 2.308 332 R HA 0.303 4.601 4.340 -0.068 0.000 0.305 332 R C -1.407 174.941 176.300 0.081 0.000 1.053 332 R CA -2.126 54.020 56.100 0.076 0.000 0.957 332 R CB 1.140 31.479 30.300 0.064 0.000 1.022 332 R HN 0.571 nan 8.270 nan 0.000 0.461 333 P HA -0.291 nan 4.420 nan 0.000 0.225 333 P C 1.165 178.516 177.300 0.086 0.000 1.154 333 P CA 2.208 65.366 63.100 0.097 0.000 0.933 333 P CB 0.082 31.835 31.700 0.089 0.000 0.790 334 G N -0.067 108.776 108.800 0.070 0.000 2.421 334 G HA2 -0.170 3.749 3.960 -0.068 0.000 0.216 334 G HA3 -0.170 3.749 3.960 -0.068 0.000 0.216 334 G C 1.064 176.004 174.900 0.067 0.000 1.171 334 G CA 0.457 45.595 45.100 0.062 0.000 0.775 334 G HN 0.307 nan 8.290 nan 0.000 0.543 335 Q N -0.395 119.443 119.800 0.063 0.000 2.492 335 Q HA 0.454 4.753 4.340 -0.068 0.000 0.238 335 Q C -0.652 175.387 176.000 0.065 0.000 1.045 335 Q CA 0.017 55.857 55.803 0.062 0.000 0.934 335 Q CB 1.881 30.648 28.738 0.049 0.000 1.276 335 Q HN 0.083 nan 8.270 nan 0.000 0.521 336 V N 1.914 121.869 119.914 0.068 0.000 2.623 336 V HA 0.380 4.459 4.120 -0.068 0.000 0.304 336 V C -0.453 175.675 176.094 0.057 0.000 1.054 336 V CA -0.716 61.616 62.300 0.052 0.000 0.882 336 V CB 2.055 33.934 31.823 0.094 0.000 1.002 336 V HN 0.611 nan 8.190 nan 0.000 0.424 337 R N 3.949 124.409 120.500 -0.066 0.000 2.407 337 R HA 0.762 5.061 4.340 -0.068 0.000 0.303 337 R C -1.197 175.106 176.300 0.005 0.000 0.981 337 R CA -0.552 55.501 56.100 -0.079 0.000 0.905 337 R CB 1.764 31.919 30.300 -0.242 0.000 1.099 337 R HN 0.802 nan 8.270 nan 0.000 0.459 338 Y N -1.620 118.678 120.300 -0.004 0.000 2.689 338 Y HA 0.551 5.060 4.550 -0.068 0.000 0.333 338 Y C -1.734 174.204 175.900 0.062 0.000 1.208 338 Y CA -1.333 56.780 58.100 0.020 0.000 1.055 338 Y CB 1.881 40.332 38.460 -0.014 0.000 1.304 338 Y HN 0.346 nan 8.280 nan 0.000 0.455 339 K N 3.315 123.824 120.400 0.181 0.000 2.707 339 K HA 0.378 4.657 4.320 -0.068 0.000 0.283 339 K C -2.058 174.637 176.600 0.159 0.000 1.105 339 K CA -0.511 55.807 56.287 0.052 0.000 1.018 339 K CB 1.828 34.319 32.500 -0.015 0.000 1.315 339 K HN 0.841 nan 8.250 nan 0.000 0.495 340 L N 0.950 122.286 121.223 0.189 0.000 2.316 340 L HA 0.748 5.047 4.340 -0.068 0.000 0.280 340 L C -0.985 175.904 176.870 0.032 0.000 1.006 340 L CA -0.777 54.140 54.840 0.128 0.000 0.836 340 L CB 1.401 43.549 42.059 0.148 0.000 1.221 340 L HN 0.076 nan 8.230 nan 0.000 0.418 341 V N 2.585 122.484 119.914 -0.024 0.000 2.769 341 V HA 0.823 4.902 4.120 -0.068 0.000 0.312 341 V C 0.033 175.980 176.094 -0.245 0.000 1.061 341 V CA -0.112 62.107 62.300 -0.135 0.000 0.931 341 V CB 2.050 33.748 31.823 -0.210 0.000 1.010 341 V HN 0.988 nan 8.190 nan 0.000 0.433 342 S N 1.526 117.013 115.700 -0.354 0.000 2.546 342 S HA 1.016 5.445 4.470 -0.068 0.000 0.274 342 S C -0.344 173.910 174.600 -0.577 0.000 1.121 342 S CA 0.099 57.992 58.200 -0.511 0.000 0.887 342 S CB 2.223 65.261 63.200 -0.271 0.000 1.094 342 S HN 1.937 nan 8.310 nan 0.000 0.474 343 G N 1.706 110.026 108.800 -0.800 0.000 2.398 343 G HA2 0.413 4.332 3.960 -0.068 0.000 0.251 343 G HA3 0.413 4.332 3.960 -0.068 0.000 0.251 343 G C -2.077 172.661 174.900 -0.269 0.000 1.277 343 G CA -0.987 43.870 45.100 -0.404 0.000 0.927 343 G HN 0.858 nan 8.290 nan 0.000 0.477 344 R N -0.205 120.395 120.500 0.168 0.000 2.628 344 R HA 0.697 4.996 4.340 -0.068 0.000 0.288 344 R C -0.568 176.062 176.300 0.550 0.000 0.980 344 R CA -0.676 55.646 56.100 0.371 0.000 0.891 344 R CB 2.114 32.527 30.300 0.188 0.000 1.188 344 R HN 0.448 nan 8.270 nan 0.000 0.450 345 S N 1.477 117.480 115.700 0.505 0.000 2.576 345 S HA 0.244 4.673 4.470 -0.068 0.000 0.276 345 S C -0.012 174.763 174.600 0.291 0.000 1.339 345 S CA -0.293 58.150 58.200 0.406 0.000 1.039 345 S CB 0.663 63.919 63.200 0.093 0.000 0.902 345 S HN 0.340 nan 8.310 nan 0.000 0.516 346 R N 0.367 121.080 120.500 0.355 0.000 2.637 346 R HA 0.536 4.835 4.340 -0.068 0.000 0.291 346 R C 0.046 176.456 176.300 0.183 0.000 0.963 346 R CA -0.003 56.234 56.100 0.228 0.000 0.901 346 R CB 1.598 31.992 30.300 0.158 0.000 1.160 346 R HN 0.951 nan 8.270 nan 0.000 0.457 347 G N 2.571 111.406 108.800 0.059 0.000 2.756 347 G HA2 -0.236 3.683 3.960 -0.068 0.000 0.272 347 G HA3 -0.236 3.683 3.960 -0.068 0.000 0.272 347 G C -1.225 173.399 174.900 -0.460 0.000 1.128 347 G CA -0.386 44.616 45.100 -0.163 0.000 1.145 347 G HN 0.514 nan 8.290 nan 0.000 0.545 354 G N 2.663 111.473 108.800 0.018 0.000 2.158 354 G HA2 0.131 4.050 3.960 -0.068 0.000 0.238 354 G HA3 0.131 4.050 3.960 -0.068 0.000 0.238 354 G C -3.198 171.741 174.900 0.064 0.000 1.723 354 G CA -0.868 44.228 45.100 -0.006 0.000 0.911 354 G HN -0.102 nan 8.290 nan 0.000 0.741 355 P HA 0.222 nan 4.420 nan 0.000 0.264 355 P C 0.520 177.940 177.300 0.200 0.000 1.183 355 P CA 0.142 63.330 63.100 0.148 0.000 0.763 355 P CB 1.040 32.851 31.700 0.185 0.000 0.807 356 V N 4.671 124.683 119.914 0.163 0.000 2.686 356 V HA 0.391 4.470 4.120 -0.068 0.000 0.295 356 V C 0.397 176.622 176.094 0.217 0.000 1.055 356 V CA 0.246 62.633 62.300 0.144 0.000 1.050 356 V CB -0.269 31.590 31.823 0.060 0.000 0.984 356 V HN 0.637 nan 8.190 nan 0.000 0.482 357 F N 1.902 121.875 119.950 0.039 0.000 2.628 357 F HA 0.893 5.379 4.527 -0.068 0.000 0.309 357 F C -0.507 175.305 175.800 0.020 0.000 1.108 357 F CA -0.984 57.033 58.000 0.028 0.000 0.971 357 F CB 1.129 40.159 39.000 0.051 0.000 1.279 357 F HN 0.666 nan 8.300 nan 0.000 0.441 358 A N 1.973 124.807 122.820 0.024 0.000 2.380 358 A HA 0.860 5.139 4.320 -0.068 0.000 0.315 358 A C -0.953 176.732 177.584 0.168 0.000 1.101 358 A CA -0.742 51.270 52.037 -0.042 0.000 0.771 358 A CB 1.776 20.743 19.000 -0.055 0.000 1.287 358 A HN 1.086 nan 8.150 nan 0.000 0.436 359 T N 0.055 114.693 114.554 0.140 0.000 2.971 359 T HA 0.651 4.960 4.350 -0.068 0.000 0.304 359 T C -0.285 174.492 174.700 0.129 0.000 1.038 359 T CA 0.251 62.445 62.100 0.156 0.000 1.007 359 T CB 1.201 70.210 68.868 0.235 0.000 1.055 359 T HN 1.544 nan 8.240 nan 0.000 0.451 360 G N 2.126 111.028 108.800 0.169 0.000 2.519 360 G HA2 0.708 4.627 3.960 -0.068 0.000 0.307 360 G HA3 0.708 4.627 3.960 -0.068 0.000 0.307 360 G C -1.606 173.455 174.900 0.268 0.000 1.266 360 G CA -0.563 44.650 45.100 0.189 0.000 0.970 360 G HN 0.743 nan 8.290 nan 0.000 0.481 361 E N -0.041 120.300 120.200 0.235 0.000 2.347 361 E HA 0.589 4.898 4.350 -0.068 0.000 0.285 361 E C -1.291 175.418 176.600 0.183 0.000 0.925 361 E CA -0.850 55.692 56.400 0.237 0.000 0.779 361 E CB 1.930 31.771 29.700 0.235 0.000 1.233 361 E HN 0.884 nan 8.360 nan 0.000 0.414 362 A N 2.555 125.390 122.820 0.024 0.000 2.498 362 A HA 0.724 5.002 4.320 -0.068 0.000 0.298 362 A C -1.270 175.971 177.584 -0.572 0.000 1.075 362 A CA -0.589 51.296 52.037 -0.255 0.000 0.714 362 A CB 2.333 21.056 19.000 -0.463 0.000 1.299 362 A HN 0.338 nan 8.150 nan 0.000 0.407 363 S N 1.446 116.746 115.700 -0.667 0.000 2.733 363 S HA 0.543 4.972 4.470 -0.068 0.000 0.307 363 S C -1.047 173.316 174.600 -0.395 0.000 1.127 363 S CA -0.436 57.390 58.200 -0.623 0.000 1.097 363 S CB 0.081 62.702 63.200 -0.965 0.000 1.003 363 S HN 0.514 nan 8.310 nan 0.000 0.477 364 W N 2.578 123.902 121.300 0.040 0.000 2.237 364 W HA 0.475 5.094 4.660 -0.069 0.000 0.335 364 W C 0.783 177.336 176.519 0.056 0.000 1.230 364 W CA -1.083 56.292 57.345 0.050 0.000 1.253 364 W CB 0.981 30.477 29.460 0.059 0.000 1.129 364 W HN 0.793 nan 8.180 nan 0.000 0.590 365 G N 2.996 111.968 108.800 0.285 0.000 2.800 365 G HA2 0.406 4.325 3.960 -0.068 0.000 0.340 365 G HA3 0.406 4.325 3.960 -0.068 0.000 0.340 365 G C -0.870 174.137 174.900 0.179 0.000 1.089 365 G CA -0.598 44.620 45.100 0.197 0.000 1.144 365 G HN 0.403 nan 8.290 nan 0.000 0.461 366 L N 2.105 123.440 121.223 0.187 0.000 2.476 366 L HA 0.266 4.565 4.340 -0.068 0.000 0.264 366 L C 1.660 178.597 176.870 0.112 0.000 1.224 366 L CA 0.185 55.100 54.840 0.126 0.000 0.821 366 L CB 0.997 43.129 42.059 0.122 0.000 1.101 366 L HN 0.299 nan 8.230 nan 0.000 0.488 367 S N 0.895 116.636 115.700 0.068 0.000 2.660 367 S HA 0.057 4.486 4.470 -0.068 0.000 0.228 367 S C 0.369 175.017 174.600 0.080 0.000 0.966 367 S CA 0.087 58.325 58.200 0.064 0.000 0.940 367 S CB -0.791 62.428 63.200 0.031 0.000 0.773 367 S HN 0.652 nan 8.310 nan 0.000 0.535 368 N N 0.548 119.315 118.700 0.112 0.000 2.776 368 N HA 0.288 4.987 4.740 -0.068 0.000 0.319 368 N C 0.437 176.103 175.510 0.260 0.000 1.316 368 N CA -0.477 52.668 53.050 0.158 0.000 0.890 368 N CB 0.508 39.055 38.487 0.101 0.000 1.165 368 N HN -0.060 nan 8.380 nan 0.000 0.596 369 Q N -0.770 119.247 119.800 0.363 0.000 2.466 369 Q HA 0.100 4.399 4.340 -0.068 0.000 0.210 369 Q C -0.520 175.734 176.000 0.423 0.000 0.961 369 Q CA 0.481 56.518 55.803 0.390 0.000 0.953 369 Q CB 0.158 29.199 28.738 0.505 0.000 1.011 369 Q HN 0.403 nan 8.270 nan 0.000 0.516 370 W N 0.494 121.859 121.300 0.109 0.000 2.367 370 W HA 0.440 5.061 4.660 -0.065 0.000 0.369 370 W C 0.131 176.730 176.519 0.134 0.000 1.276 370 W CA -0.447 56.953 57.345 0.093 0.000 1.415 370 W CB 1.119 30.521 29.460 -0.097 0.000 1.306 370 W HN -0.215 nan 8.180 nan 0.000 0.669 371 S N 0.005 115.951 115.700 0.411 0.000 2.560 371 S HA 0.624 5.053 4.470 -0.068 0.000 0.283 371 S C -1.566 173.248 174.600 0.356 0.000 1.141 371 S CA -1.052 57.347 58.200 0.331 0.000 0.902 371 S CB 0.302 63.658 63.200 0.260 0.000 1.104 371 S HN 0.366 nan 8.310 nan 0.000 0.454 372 L N 2.952 124.397 121.223 0.370 0.000 2.325 372 L HA 0.795 5.094 4.340 -0.068 0.000 0.278 372 L C -0.901 176.303 176.870 0.556 0.000 1.023 372 L CA -0.952 54.103 54.840 0.359 0.000 0.811 372 L CB 1.345 43.587 42.059 0.306 0.000 1.249 372 L HN 0.913 nan 8.230 nan 0.000 0.431 373 Y N 0.247 120.761 120.300 0.356 0.000 2.581 373 Y HA 0.966 5.475 4.550 -0.069 0.000 0.345 373 Y C -0.172 175.864 175.900 0.226 0.000 1.036 373 Y CA -1.072 57.100 58.100 0.119 0.000 1.042 373 Y CB 1.883 40.367 38.460 0.041 0.000 1.289 373 Y HN 0.555 nan 8.280 nan 0.000 0.471 374 G N -0.791 108.155 108.800 0.244 0.000 2.682 374 G HA2 0.705 4.624 3.960 -0.068 0.000 0.290 374 G HA3 0.705 4.624 3.960 -0.068 0.000 0.290 374 G C -1.198 173.835 174.900 0.221 0.000 1.425 374 G CA -0.655 44.617 45.100 0.286 0.000 0.807 374 G HN 1.393 nan 8.290 nan 0.000 0.482 375 G N -1.904 107.047 108.800 0.252 0.000 2.547 375 G HA2 0.857 4.776 3.960 -0.068 0.000 0.291 375 G HA3 0.857 4.776 3.960 -0.068 0.000 0.291 375 G C -1.243 173.969 174.900 0.520 0.000 1.471 375 G CA 0.485 45.802 45.100 0.361 0.000 0.798 375 G HN 1.896 nan 8.290 nan 0.000 0.504 376 A N -0.849 122.297 122.820 0.543 0.000 2.587 376 A HA 0.881 5.159 4.320 -0.068 0.000 0.293 376 A C -1.530 176.072 177.584 0.030 0.000 1.087 376 A CA -0.652 51.590 52.037 0.341 0.000 0.692 376 A CB 2.042 21.157 19.000 0.192 0.000 1.291 376 A HN 1.644 nan 8.150 nan 0.000 0.407 377 V N 1.584 121.411 119.914 -0.144 0.000 2.443 377 V HA 0.406 4.485 4.120 -0.068 0.000 0.293 377 V C -0.860 175.171 176.094 -0.104 0.000 1.021 377 V CA -0.157 62.016 62.300 -0.212 0.000 0.848 377 V CB 1.304 32.893 31.823 -0.390 0.000 0.998 377 V HN 0.676 nan 8.190 nan 0.000 0.424 378 L N 4.517 125.738 121.223 -0.003 0.000 2.335 378 L HA 0.603 4.902 4.340 -0.068 0.000 0.268 378 L C 0.907 177.806 176.870 0.048 0.000 1.037 378 L CA -0.259 54.578 54.840 -0.005 0.000 0.895 378 L CB 1.212 43.281 42.059 0.018 0.000 1.266 378 L HN 0.726 nan 8.230 nan 0.000 0.439 379 A N 1.615 124.433 122.820 -0.005 0.000 2.390 379 A HA 0.624 4.903 4.320 -0.068 0.000 0.232 379 A C 1.337 178.923 177.584 0.004 0.000 1.233 379 A CA 0.462 52.520 52.037 0.034 0.000 0.907 379 A CB 0.285 19.254 19.000 -0.052 0.000 0.967 379 A HN 0.899 nan 8.150 nan 0.000 0.512 380 G N 0.293 109.072 108.800 -0.035 0.000 3.675 380 G HA2 -0.330 3.588 3.960 -0.068 0.000 0.275 380 G HA3 -0.330 3.588 3.960 -0.068 0.000 0.275 380 G C 0.706 175.566 174.900 -0.066 0.000 1.648 380 G CA 0.446 45.532 45.100 -0.025 0.000 1.093 380 G HN 0.194 nan 8.290 nan 0.000 0.617 381 D N 0.230 120.607 120.400 -0.038 0.000 2.263 381 D HA 0.087 4.686 4.640 -0.068 0.000 0.208 381 D C 0.681 176.829 176.300 -0.254 0.000 0.971 381 D CA 1.343 55.316 54.000 -0.047 0.000 0.867 381 D CB 0.055 40.940 40.800 0.141 0.000 0.929 381 D HN 0.367 nan 8.370 nan 0.000 0.492 382 Y N 1.127 121.056 120.300 -0.619 0.000 2.328 382 Y HA 0.322 4.831 4.550 -0.069 0.000 0.333 382 Y C -0.892 174.752 175.900 -0.428 0.000 0.958 382 Y CA -0.947 56.703 58.100 -0.750 0.000 1.167 382 Y CB 0.677 38.309 38.460 -1.380 0.000 1.151 382 Y HN -0.281 nan 8.280 nan 0.000 0.470 383 N N 4.399 122.617 118.700 -0.804 0.000 2.272 383 N HA 0.800 5.499 4.740 -0.068 0.000 0.305 383 N C -1.654 173.389 175.510 -0.778 0.000 1.103 383 N CA -0.693 51.977 53.050 -0.633 0.000 0.791 383 N CB 2.196 40.500 38.487 -0.304 0.000 1.356 383 N HN 0.675 nan 8.380 nan 0.000 0.486 384 A N 1.451 123.980 122.820 -0.486 0.000 2.520 384 A HA 0.719 4.998 4.320 -0.068 0.000 0.298 384 A C -1.389 176.221 177.584 0.044 0.000 1.051 384 A CA -0.565 51.339 52.037 -0.222 0.000 0.690 384 A CB 1.140 20.054 19.000 -0.143 0.000 1.281 384 A HN 0.530 nan 8.150 nan 0.000 0.402 385 L N 1.090 122.391 121.223 0.129 0.000 2.381 385 L HA 0.889 5.188 4.340 -0.068 0.000 0.268 385 L C 0.108 177.103 176.870 0.208 0.000 0.997 385 L CA -0.626 54.332 54.840 0.197 0.000 0.818 385 L CB 2.284 44.406 42.059 0.104 0.000 1.310 385 L HN 0.961 nan 8.230 nan 0.000 0.416 386 A N 2.065 125.014 122.820 0.215 0.000 2.455 386 A HA 0.940 5.219 4.320 -0.068 0.000 0.300 386 A C -1.260 176.378 177.584 0.090 0.000 1.040 386 A CA -0.363 51.724 52.037 0.083 0.000 0.697 386 A CB 1.882 20.839 19.000 -0.071 0.000 1.265 386 A HN 0.761 nan 8.150 nan 0.000 0.407 387 A N 0.708 123.560 122.820 0.053 0.000 2.401 387 A HA 1.001 5.280 4.320 -0.068 0.000 0.310 387 A C -0.031 177.515 177.584 -0.063 0.000 1.075 387 A CA -0.164 51.904 52.037 0.051 0.000 0.746 387 A CB 1.822 20.861 19.000 0.065 0.000 1.277 387 A HN 2.368 nan 8.150 nan 0.000 0.425 388 G N -0.777 107.853 108.800 -0.282 0.000 2.720 388 G HA2 0.740 4.659 3.960 -0.068 0.000 0.295 388 G HA3 0.740 4.659 3.960 -0.068 0.000 0.295 388 G C -0.951 173.508 174.900 -0.736 0.000 1.437 388 G CA 0.211 44.968 45.100 -0.572 0.000 0.886 388 G HN 1.661 nan 8.290 nan 0.000 0.509 389 A N -0.199 122.437 122.820 -0.306 0.000 2.330 389 A HA 0.950 5.229 4.320 -0.068 0.000 0.327 389 A C 0.326 177.987 177.584 0.129 0.000 1.155 389 A CA -0.049 51.981 52.037 -0.010 0.000 0.803 389 A CB 1.555 20.682 19.000 0.212 0.000 1.208 389 A HN 1.780 nan 8.150 nan 0.000 0.477 390 G N 0.292 109.251 108.800 0.265 0.000 2.524 390 G HA2 0.559 4.478 3.960 -0.068 0.000 0.310 390 G HA3 0.559 4.478 3.960 -0.068 0.000 0.310 390 G C -1.637 173.340 174.900 0.129 0.000 1.279 390 G CA -0.390 44.893 45.100 0.305 0.000 0.974 390 G HN 0.825 nan 8.290 nan 0.000 0.484 391 W N 2.264 123.384 121.300 -0.300 0.000 2.957 391 W HA 0.586 5.208 4.660 -0.064 0.000 0.336 391 W C -1.728 174.612 176.519 -0.299 0.000 1.087 391 W CA -1.509 55.458 57.345 -0.630 0.000 1.235 391 W CB 2.123 30.783 29.460 -1.332 0.000 1.399 391 W HN 0.486 nan 8.180 nan 0.000 0.480 392 D N 3.993 124.488 120.400 0.159 0.000 2.181 392 D HA 0.479 5.078 4.640 -0.068 0.000 0.248 392 D C 0.049 176.219 176.300 -0.216 0.000 1.020 392 D CA -0.130 53.847 54.000 -0.038 0.000 0.891 392 D CB 1.637 42.496 40.800 0.099 0.000 1.187 392 D HN 0.413 nan 8.370 nan 0.000 0.443 393 L N 1.403 122.486 121.223 -0.232 0.000 3.468 393 L HA 0.612 4.911 4.340 -0.068 0.000 0.181 393 L C 1.473 178.325 176.870 -0.029 0.000 1.344 393 L CA 0.067 54.780 54.840 -0.212 0.000 1.236 393 L CB -0.440 41.430 42.059 -0.314 0.000 1.635 393 L HN 0.600 nan 8.230 nan 0.000 0.759 394 G N -1.062 107.736 108.800 -0.004 0.000 3.504 394 G HA2 0.174 4.093 3.960 -0.068 0.000 0.157 394 G HA3 0.174 4.093 3.960 -0.068 0.000 0.157 394 G C 0.301 175.284 174.900 0.138 0.000 1.245 394 G CA 0.517 45.656 45.100 0.066 0.000 1.410 394 G HN 0.021 nan 8.290 nan 0.000 0.731 395 V N 0.599 120.614 119.914 0.169 0.000 3.471 395 V HA 0.241 4.320 4.120 -0.068 0.000 0.258 395 V C -0.949 175.262 176.094 0.195 0.000 1.192 395 V CA 0.846 63.365 62.300 0.365 0.000 1.116 395 V CB -0.242 31.770 31.823 0.315 0.000 0.792 395 V HN 0.430 nan 8.190 nan 0.000 0.459 396 P HA 0.205 nan 4.420 nan 0.000 0.263 396 P C 0.960 178.314 177.300 0.090 0.000 1.386 396 P CA 1.533 64.668 63.100 0.060 0.000 0.797 396 P CB -0.318 31.379 31.700 -0.005 0.000 1.381 397 G N 0.161 108.930 108.800 -0.052 0.000 2.693 397 G HA2 -0.141 3.778 3.960 -0.068 0.000 0.226 397 G HA3 -0.141 3.778 3.960 -0.068 0.000 0.226 397 G C -0.400 174.428 174.900 -0.120 0.000 1.354 397 G CA -0.135 44.852 45.100 -0.188 0.000 0.873 397 G HN 0.588 nan 8.290 nan 0.000 0.562 398 T N -2.188 112.255 114.554 -0.184 0.000 2.907 398 T HA 0.832 5.141 4.350 -0.068 0.000 0.290 398 T C -0.546 174.126 174.700 -0.047 0.000 1.066 398 T CA 0.118 62.144 62.100 -0.123 0.000 1.012 398 T CB 2.097 70.918 68.868 -0.079 0.000 1.184 398 T HN 1.803 nan 8.240 nan 0.000 0.522 399 L N 1.016 122.223 121.223 -0.027 0.000 2.491 399 L HA 0.842 5.141 4.340 -0.068 0.000 0.254 399 L C -1.244 175.681 176.870 0.091 0.000 1.048 399 L CA -0.079 54.793 54.840 0.054 0.000 0.855 399 L CB 2.274 44.339 42.059 0.011 0.000 1.466 399 L HN 1.274 nan 8.230 nan 0.000 0.409 400 S N 1.018 116.803 115.700 0.140 0.000 2.597 400 S HA 0.925 5.354 4.470 -0.068 0.000 0.274 400 S C -1.555 173.178 174.600 0.222 0.000 1.132 400 S CA -0.216 58.117 58.200 0.221 0.000 0.835 400 S CB 1.213 64.618 63.200 0.342 0.000 1.092 400 S HN 1.231 nan 8.310 nan 0.000 0.457 401 A N 1.041 124.002 122.820 0.235 0.000 2.475 401 A HA 0.871 5.150 4.320 -0.068 0.000 0.301 401 A C -1.888 175.812 177.584 0.193 0.000 1.059 401 A CA -0.641 51.525 52.037 0.215 0.000 0.710 401 A CB 1.484 20.601 19.000 0.196 0.000 1.288 401 A HN 0.782 nan 8.150 nan 0.000 0.408 402 D N 1.182 121.700 120.400 0.197 0.000 2.934 402 D HA 0.542 5.140 4.640 -0.068 0.000 0.230 402 D C -1.112 175.228 176.300 0.068 0.000 1.204 402 D CA -0.140 53.938 54.000 0.130 0.000 0.873 402 D CB 1.900 42.799 40.800 0.164 0.000 1.645 402 D HN 0.250 nan 8.370 nan 0.000 0.502 403 I N 0.866 121.423 120.570 -0.022 0.000 2.465 403 I HA 0.466 4.595 4.170 -0.068 0.000 0.291 403 I C 0.301 176.294 176.117 -0.205 0.000 1.014 403 I CA -0.670 60.492 61.300 -0.231 0.000 1.093 403 I CB 1.273 39.185 38.000 -0.147 0.000 1.267 403 I HN 0.254 nan 8.210 nan 0.000 0.431 404 T N 5.817 120.179 114.554 -0.320 0.000 2.991 404 T HA 0.414 4.723 4.350 -0.068 0.000 0.303 404 T C -1.022 173.584 174.700 -0.155 0.000 1.015 404 T CA -0.430 61.587 62.100 -0.138 0.000 1.007 404 T CB 1.473 70.322 68.868 -0.032 0.000 1.034 404 T HN 0.693 nan 8.240 nan 0.000 0.446 405 Q N 2.535 122.329 119.800 -0.010 0.000 2.257 405 Q HA 0.741 5.040 4.340 -0.068 0.000 0.262 405 Q C -0.904 175.167 176.000 0.119 0.000 0.997 405 Q CA -0.736 55.086 55.803 0.032 0.000 0.873 405 Q CB 1.592 30.316 28.738 -0.022 0.000 1.312 405 Q HN 0.846 nan 8.270 nan 0.000 0.450 406 S N 0.544 116.324 115.700 0.133 0.000 2.548 406 S HA 0.742 5.171 4.470 -0.068 0.000 0.286 406 S C -1.062 173.469 174.600 -0.116 0.000 1.098 406 S CA -0.720 57.437 58.200 -0.071 0.000 0.930 406 S CB 1.899 65.048 63.200 -0.084 0.000 1.070 406 S HN 0.345 nan 8.310 nan 0.000 0.480 407 V N 1.327 121.073 119.914 -0.281 0.000 2.482 407 V HA 0.808 4.887 4.120 -0.068 0.000 0.295 407 V C -0.247 175.715 176.094 -0.219 0.000 1.026 407 V CA -0.394 61.800 62.300 -0.177 0.000 0.856 407 V CB 1.122 32.848 31.823 -0.162 0.000 1.001 407 V HN 1.273 nan 8.190 nan 0.000 0.424 408 A N 5.130 127.941 122.820 -0.014 0.000 2.356 408 A HA 0.873 5.152 4.320 -0.068 0.000 0.310 408 A C -0.447 177.233 177.584 0.160 0.000 1.075 408 A CA -0.768 51.323 52.037 0.089 0.000 0.746 408 A CB 1.344 20.535 19.000 0.319 0.000 1.221 408 A HN 0.780 nan 8.150 nan 0.000 0.443 409 R N 3.544 124.119 120.500 0.126 0.000 2.371 409 R HA 0.589 4.888 4.340 -0.068 0.000 0.312 409 R C -1.305 175.095 176.300 0.167 0.000 0.980 409 R CA -0.352 55.805 56.100 0.096 0.000 0.867 409 R CB 0.365 30.678 30.300 0.022 0.000 1.163 409 R HN 0.750 nan 8.270 nan 0.000 0.492 410 I N 1.044 121.716 120.570 0.169 0.000 2.493 410 I HA 0.351 4.480 4.170 -0.068 0.000 0.298 410 I C 0.233 176.386 176.117 0.059 0.000 0.998 410 I CA -1.123 60.257 61.300 0.133 0.000 1.137 410 I CB 1.776 39.892 38.000 0.193 0.000 1.310 410 I HN 0.553 nan 8.210 nan 0.000 0.445 411 E N 4.170 124.381 120.200 0.017 0.000 2.558 411 E HA -0.019 4.290 4.350 -0.068 0.000 0.255 411 E C 1.295 177.894 176.600 -0.001 0.000 0.968 411 E CA 0.905 57.304 56.400 -0.002 0.000 0.939 411 E CB 0.407 30.094 29.700 -0.021 0.000 0.921 411 E HN 0.995 nan 8.360 nan 0.000 0.477 412 G N 4.153 112.945 108.800 -0.014 0.000 2.243 412 G HA2 -0.380 3.539 3.960 -0.068 0.000 0.276 412 G HA3 -0.380 3.539 3.960 -0.068 0.000 0.276 412 G C 0.826 175.713 174.900 -0.022 0.000 0.997 412 G CA 1.148 46.236 45.100 -0.021 0.000 0.693 412 G HN 0.692 nan 8.290 nan 0.000 0.529 413 E N -0.972 119.225 120.200 -0.005 0.000 2.099 413 E HA 0.438 4.747 4.350 -0.068 0.000 0.191 413 E C 1.269 177.828 176.600 -0.068 0.000 0.962 413 E CA 1.161 57.566 56.400 0.009 0.000 0.826 413 E CB 0.184 29.973 29.700 0.148 0.000 0.788 413 E HN 0.680 nan 8.360 nan 0.000 0.461 414 R N -2.725 117.695 120.500 -0.133 0.000 3.806 414 R HA -0.014 4.285 4.340 -0.068 0.000 0.233 414 R C -1.735 174.316 176.300 -0.414 0.000 0.795 414 R CA 0.458 56.387 56.100 -0.285 0.000 0.722 414 R CB -0.713 29.351 30.300 -0.394 0.000 1.488 414 R HN 0.084 nan 8.270 nan 0.000 0.452 415 T N 1.157 115.383 114.554 -0.546 0.000 2.937 415 T HA 0.694 5.003 4.350 -0.068 0.000 0.297 415 T C -1.433 172.946 174.700 -0.534 0.000 0.991 415 T CA -0.515 61.321 62.100 -0.440 0.000 0.990 415 T CB 0.315 69.070 68.868 -0.189 0.000 0.991 415 T HN 0.249 nan 8.240 nan 0.000 0.440 416 F N 3.059 123.024 119.950 0.024 0.000 2.399 416 F HA 0.618 5.105 4.527 -0.068 0.000 0.334 416 F C 0.853 176.649 175.800 -0.007 0.000 1.097 416 F CA -0.817 57.191 58.000 0.013 0.000 1.076 416 F CB 1.446 40.465 39.000 0.031 0.000 1.162 416 F HN 0.363 nan 8.300 nan 0.000 0.495 417 Q N 1.127 121.022 119.800 0.159 0.000 2.375 417 Q HA 0.776 5.075 4.340 -0.068 0.000 0.271 417 Q C -0.431 175.637 176.000 0.113 0.000 1.074 417 Q CA -1.017 54.843 55.803 0.094 0.000 0.808 417 Q CB 2.954 31.718 28.738 0.042 0.000 1.327 417 Q HN 0.981 nan 8.270 nan 0.000 0.441 418 G N 1.339 110.214 108.800 0.125 0.000 2.523 418 G HA2 0.462 4.381 3.960 -0.068 0.000 0.291 418 G HA3 0.462 4.381 3.960 -0.068 0.000 0.291 418 G C -1.858 173.105 174.900 0.103 0.000 1.450 418 G CA -0.769 44.414 45.100 0.138 0.000 0.790 418 G HN 0.485 nan 8.290 nan 0.000 0.496 419 K N -1.532 118.778 120.400 -0.151 0.000 2.439 419 K HA 0.876 5.155 4.320 -0.068 0.000 0.260 419 K C -0.966 175.107 176.600 -0.878 0.000 1.032 419 K CA -0.895 55.061 56.287 -0.551 0.000 0.882 419 K CB 2.149 34.241 32.500 -0.679 0.000 1.420 419 K HN 1.181 nan 8.250 nan 0.000 0.455 420 S N -0.361 114.683 115.700 -1.093 0.000 2.543 420 S HA 0.475 4.904 4.470 -0.068 0.000 0.271 420 S C -1.308 172.963 174.600 -0.549 0.000 1.148 420 S CA -0.985 56.776 58.200 -0.732 0.000 0.914 420 S CB 0.733 63.422 63.200 -0.853 0.000 1.096 420 S HN 0.610 nan 8.310 nan 0.000 0.471 421 W N 2.290 123.611 121.300 0.036 0.000 2.551 421 W HA 0.624 5.243 4.660 -0.070 0.000 0.330 421 W C 0.504 177.083 176.519 0.100 0.000 1.063 421 W CA -0.636 56.767 57.345 0.097 0.000 1.222 421 W CB 1.941 31.507 29.460 0.177 0.000 1.349 421 W HN 0.807 nan 8.180 nan 0.000 0.536 422 R N 3.713 124.387 120.500 0.289 0.000 2.515 422 R HA 0.501 4.799 4.340 -0.068 0.000 0.291 422 R C -1.949 174.500 176.300 0.249 0.000 1.046 422 R CA -0.481 55.753 56.100 0.223 0.000 0.914 422 R CB 0.857 31.233 30.300 0.127 0.000 1.191 422 R HN 0.611 nan 8.270 nan 0.000 0.435 423 L N 3.275 124.661 121.223 0.272 0.000 2.333 423 L HA 0.575 4.874 4.340 -0.068 0.000 0.280 423 L C -0.375 176.592 176.870 0.160 0.000 1.004 423 L CA -0.936 54.031 54.840 0.212 0.000 0.820 423 L CB 1.971 44.139 42.059 0.182 0.000 1.247 423 L HN 0.745 nan 8.230 nan 0.000 0.416 424 S N 1.524 117.297 115.700 0.121 0.000 2.547 424 S HA 0.644 5.073 4.470 -0.068 0.000 0.281 424 S C -1.312 173.272 174.600 -0.026 0.000 1.118 424 S CA -0.760 57.447 58.200 0.012 0.000 0.947 424 S CB 1.894 65.190 63.200 0.160 0.000 1.053 424 S HN 0.533 nan 8.310 nan 0.000 0.482 425 Y N 1.717 121.785 120.300 -0.387 0.000 2.446 425 Y HA 0.750 5.254 4.550 -0.077 0.000 0.345 425 Y C -0.714 174.971 175.900 -0.358 0.000 0.984 425 Y CA -0.643 57.282 58.100 -0.292 0.000 1.058 425 Y CB 2.186 40.501 38.460 -0.242 0.000 1.220 425 Y HN 0.888 nan 8.280 nan 0.000 0.455 426 S N 6.270 121.381 115.700 -0.981 0.000 2.736 426 S HA 0.334 4.763 4.470 -0.068 0.000 0.285 426 S C -1.289 172.797 174.600 -0.856 0.000 1.163 426 S CA -0.854 56.962 58.200 -0.639 0.000 1.025 426 S CB 0.589 63.801 63.200 0.020 0.000 1.030 426 S HN 0.740 nan 8.310 nan 0.000 0.486 427 K N 4.420 124.354 120.400 -0.777 0.000 2.847 427 K HA 0.235 4.514 4.320 -0.068 0.000 0.213 427 K C -0.308 175.846 176.600 -0.743 0.000 1.174 427 K CA -0.476 55.409 56.287 -0.669 0.000 1.095 427 K CB 0.196 32.483 32.500 -0.355 0.000 1.581 427 K HN 0.627 nan 8.250 nan 0.000 0.514 428 R N 2.278 122.352 120.500 -0.710 0.000 2.854 428 R HA 0.528 4.827 4.340 -0.068 0.000 0.271 428 R C -1.318 174.695 176.300 -0.479 0.000 0.994 428 R CA -0.182 55.572 56.100 -0.577 0.000 0.945 428 R CB 0.785 30.846 30.300 -0.398 0.000 1.194 428 R HN 0.264 nan 8.270 nan 0.000 0.476 429 F N -1.307 118.580 119.950 -0.105 0.000 2.842 429 F HA 0.362 4.848 4.527 -0.069 0.000 0.319 429 F C -0.726 175.036 175.800 -0.063 0.000 1.159 429 F CA -1.340 56.623 58.000 -0.063 0.000 0.902 429 F CB 0.707 39.683 39.000 -0.039 0.000 1.311 429 F HN 0.644 nan 8.300 nan 0.000 0.453 436 I N -1.089 119.485 120.570 0.007 0.000 2.441 436 I HA 0.848 4.977 4.170 -0.068 0.000 0.295 436 I C -0.088 176.030 176.117 0.001 0.000 0.994 436 I CA -0.413 60.845 61.300 -0.070 0.000 1.144 436 I CB 2.328 40.212 38.000 -0.192 0.000 1.314 436 I HN 0.144 nan 8.210 nan 0.000 0.445 437 T N 5.356 119.905 114.554 -0.009 0.000 2.952 437 T HA 0.704 5.013 4.350 -0.068 0.000 0.305 437 T C -1.794 172.962 174.700 0.093 0.000 1.064 437 T CA -0.412 61.734 62.100 0.077 0.000 1.008 437 T CB 0.782 69.707 68.868 0.095 0.000 1.078 437 T HN 0.604 nan 8.240 nan 0.000 0.459 438 F N 3.595 123.561 119.950 0.028 0.000 2.588 438 F HA 0.751 5.234 4.527 -0.074 0.000 0.314 438 F C -1.354 174.517 175.800 0.118 0.000 1.134 438 F CA -0.387 57.628 58.000 0.024 0.000 0.961 438 F CB 1.626 40.663 39.000 0.061 0.000 1.239 438 F HN 0.813 nan 8.300 nan 0.000 0.448 439 A N 3.816 126.255 122.820 -0.635 0.000 2.381 439 A HA 0.845 5.124 4.320 -0.068 0.000 0.299 439 A C -0.899 176.363 177.584 -0.536 0.000 1.049 439 A CA -0.210 51.666 52.037 -0.269 0.000 0.715 439 A CB 1.186 20.182 19.000 -0.006 0.000 1.222 439 A HN 1.290 nan 8.150 nan 0.000 0.428 440 G N 0.078 108.809 108.800 -0.116 0.000 2.571 440 G HA2 0.601 4.520 3.960 -0.068 0.000 0.304 440 G HA3 0.601 4.520 3.960 -0.068 0.000 0.304 440 G C -1.699 173.326 174.900 0.207 0.000 1.314 440 G CA -0.481 44.646 45.100 0.046 0.000 0.975 440 G HN 0.949 nan 8.290 nan 0.000 0.485 441 Y N 0.781 121.109 120.300 0.046 0.000 2.545 441 Y HA 0.821 5.328 4.550 -0.072 0.000 0.348 441 Y C -0.391 175.521 175.900 0.021 0.000 1.002 441 Y CA -1.288 56.803 58.100 -0.016 0.000 1.039 441 Y CB 2.365 40.792 38.460 -0.054 0.000 1.271 441 Y HN 0.687 nan 8.280 nan 0.000 0.467 442 R N 5.044 124.972 120.500 -0.954 0.000 2.536 442 R HA 0.483 4.782 4.340 -0.068 0.000 0.269 442 R C -2.632 173.302 176.300 -0.610 0.000 1.113 442 R CA -0.620 55.172 56.100 -0.513 0.000 0.948 442 R CB 1.233 31.407 30.300 -0.211 0.000 1.237 442 R HN 0.668 nan 8.270 nan 0.000 0.441 443 F N 3.082 122.841 119.950 -0.318 0.000 2.617 443 F HA 0.604 5.090 4.527 -0.070 0.000 0.325 443 F C -1.594 174.290 175.800 0.141 0.000 1.179 443 F CA -0.146 57.804 58.000 -0.084 0.000 0.965 443 F CB 2.069 41.127 39.000 0.096 0.000 1.232 443 F HN 0.427 nan 8.300 nan 0.000 0.461 444 S N 3.745 119.136 115.700 -0.515 0.000 2.568 444 S HA 0.455 4.884 4.470 -0.068 0.000 0.293 444 S C -0.978 173.498 174.600 -0.208 0.000 1.089 444 S CA -1.022 56.990 58.200 -0.315 0.000 0.945 444 S CB 1.946 65.092 63.200 -0.090 0.000 1.077 444 S HN 0.681 nan 8.310 nan 0.000 0.485 445 E N 0.585 120.726 120.200 -0.099 0.000 2.366 445 E HA 0.228 4.537 4.350 -0.068 0.000 0.266 445 E C 0.852 177.332 176.600 -0.201 0.000 1.051 445 E CA -0.433 55.907 56.400 -0.100 0.000 0.884 445 E CB 0.703 30.390 29.700 -0.021 0.000 1.006 445 E HN 0.451 nan 8.360 nan 0.000 0.417 446 R N 1.658 121.719 120.500 -0.731 0.000 2.140 446 R HA -0.213 4.086 4.340 -0.068 0.000 0.250 446 R C 1.063 177.221 176.300 -0.235 0.000 1.150 446 R CA 1.821 57.449 56.100 -0.787 0.000 0.966 446 R CB 0.026 29.839 30.300 -0.812 0.000 0.869 446 R HN 0.465 nan 8.270 nan 0.000 0.445 447 N N -1.002 117.647 118.700 -0.085 0.000 2.280 447 N HA -0.065 4.634 4.740 -0.068 0.000 0.192 447 N C -0.192 175.380 175.510 0.104 0.000 1.109 447 N CA 0.066 53.169 53.050 0.088 0.000 0.855 447 N CB 0.263 38.882 38.487 0.220 0.000 0.974 447 N HN 0.206 nan 8.380 nan 0.000 0.482 453 Q N -0.381 119.293 119.800 -0.210 0.000 2.096 453 Q HA -0.228 4.071 4.340 -0.068 0.000 0.208 453 Q C 1.912 177.731 176.000 -0.302 0.000 0.993 453 Q CA 2.394 58.065 55.803 -0.220 0.000 0.862 453 Q CB -0.372 28.238 28.738 -0.214 0.000 0.915 453 Q HN 0.453 nan 8.270 nan 0.000 0.416 454 Y N 0.519 120.525 120.300 -0.490 0.000 2.114 454 Y HA -0.251 4.258 4.550 -0.069 0.000 0.284 454 Y C 1.681 177.329 175.900 -0.420 0.000 1.143 454 Y CA 1.686 59.500 58.100 -0.477 0.000 1.135 454 Y CB -0.380 37.716 38.460 -0.606 0.000 0.980 454 Y HN 0.054 nan 8.280 nan 0.000 0.499 455 L N 0.552 121.418 121.223 -0.594 0.000 2.012 455 L HA -0.306 3.993 4.340 -0.068 0.000 0.210 455 L C 2.183 178.763 176.870 -0.483 0.000 1.073 455 L CA 1.752 56.167 54.840 -0.708 0.000 0.748 455 L CB -0.803 40.724 42.059 -0.886 0.000 0.891 455 L HN 0.272 nan 8.230 nan 0.000 0.431 456 N N -0.057 118.498 118.700 -0.242 0.000 2.364 456 N HA -0.131 4.567 4.740 -0.068 0.000 0.183 456 N C 1.718 177.075 175.510 -0.255 0.000 1.022 456 N CA 1.338 54.337 53.050 -0.085 0.000 0.883 456 N CB -0.212 38.249 38.487 -0.044 0.000 0.965 456 N HN 0.381 nan 8.380 nan 0.000 0.438 457 A N 0.659 123.188 122.820 -0.486 0.000 1.903 457 A HA -0.006 4.273 4.320 -0.068 0.000 0.213 457 A C 2.312 179.562 177.584 -0.558 0.000 1.185 457 A CA 0.756 52.347 52.037 -0.743 0.000 0.628 457 A CB -0.094 18.324 19.000 -0.970 0.000 0.830 457 A HN 0.029 nan 8.150 nan 0.000 0.446 458 R N -1.065 119.034 120.500 -0.668 0.000 2.057 458 R HA -0.019 4.280 4.340 -0.068 0.000 0.224 458 R C 1.662 177.579 176.300 -0.640 0.000 1.136 458 R CA 1.704 57.380 56.100 -0.708 0.000 0.968 458 R CB -0.674 28.951 30.300 -1.124 0.000 0.863 458 R HN 0.591 nan 8.270 nan 0.000 0.433 459 Y N -0.367 119.747 120.300 -0.311 0.000 2.490 459 Y HA 0.189 4.698 4.550 -0.069 0.000 0.285 459 Y C 1.936 177.812 175.900 -0.039 0.000 1.117 459 Y CA 0.692 58.706 58.100 -0.144 0.000 1.262 459 Y CB 0.303 38.681 38.460 -0.136 0.000 1.043 459 Y HN -0.036 nan 8.280 nan 0.000 0.553 460 R N -0.447 120.090 120.500 0.062 0.000 2.476 460 R HA 0.100 4.399 4.340 -0.068 0.000 0.276 460 R C 0.161 176.482 176.300 0.035 0.000 0.941 460 R CA 0.097 56.239 56.100 0.070 0.000 1.088 460 R CB 0.249 30.607 30.300 0.095 0.000 1.216 460 R HN 0.041 nan 8.270 nan 0.000 0.533 461 N N 1.971 120.676 118.700 0.009 0.000 2.747 461 N HA -0.195 4.504 4.740 -0.068 0.000 0.249 461 N C -1.352 174.274 175.510 0.194 0.000 1.107 461 N CA 0.915 54.040 53.050 0.125 0.000 0.707 461 N CB -0.873 37.678 38.487 0.106 0.000 1.054 461 N HN 0.364 nan 8.380 nan 0.000 0.555 462 D N -0.220 120.199 120.400 0.032 0.000 2.303 462 D HA 0.211 4.810 4.640 -0.068 0.000 0.236 462 D C -0.067 176.179 176.300 -0.089 0.000 1.068 462 D CA -0.267 53.765 54.000 0.055 0.000 0.830 462 D CB 0.372 41.167 40.800 -0.009 0.000 1.109 462 D HN 0.168 nan 8.370 nan 0.000 0.496 463 Y N 1.171 121.429 120.300 -0.071 0.000 2.612 463 Y HA 0.190 4.699 4.550 -0.069 0.000 0.250 463 Y C 1.221 177.081 175.900 -0.066 0.000 1.175 463 Y CA -0.485 57.556 58.100 -0.099 0.000 1.205 463 Y CB 0.451 38.853 38.460 -0.096 0.000 1.201 463 Y HN 0.188 nan 8.280 nan 0.000 0.532 464 S N 0.126 115.868 115.700 0.070 0.000 2.596 464 S HA 0.194 4.623 4.470 -0.068 0.000 0.260 464 S C 0.717 175.316 174.600 -0.003 0.000 1.336 464 S CA 0.179 58.392 58.200 0.021 0.000 0.993 464 S CB 0.187 63.379 63.200 -0.014 0.000 0.923 464 S HN 0.408 nan 8.310 nan 0.000 0.567 465 S N 1.464 117.132 115.700 -0.054 0.000 3.527 465 S HA -0.122 4.307 4.470 -0.068 0.000 0.409 465 S C -0.485 174.248 174.600 0.222 0.000 0.900 465 S CA 0.255 58.422 58.200 -0.054 0.000 1.320 465 S CB -0.974 62.184 63.200 -0.069 0.000 0.915 465 S HN 0.540 nan 8.310 nan 0.000 0.575 466 R N 2.327 123.019 120.500 0.320 0.000 2.210 466 R HA 0.182 4.481 4.340 -0.068 0.000 0.338 466 R C 0.647 177.264 176.300 0.527 0.000 1.062 466 R CA -0.227 56.100 56.100 0.379 0.000 0.902 466 R CB 0.329 30.855 30.300 0.377 0.000 1.050 466 R HN 0.592 nan 8.270 nan 0.000 0.461 467 E N 2.638 123.047 120.200 0.348 0.000 2.413 467 E HA -0.048 4.261 4.350 -0.068 0.000 0.263 467 E C 0.351 176.971 176.600 0.033 0.000 1.015 467 E CA 0.297 56.740 56.400 0.072 0.000 0.916 467 E CB 1.650 31.376 29.700 0.043 0.000 0.947 467 E HN 0.412 nan 8.360 nan 0.000 0.440 468 K N 1.825 122.011 120.400 -0.356 0.000 2.831 468 K HA 0.117 4.396 4.320 -0.068 0.000 0.251 468 K C 0.257 176.652 176.600 -0.342 0.000 1.221 468 K CA -0.071 55.865 56.287 -0.584 0.000 0.976 468 K CB 0.643 32.499 32.500 -1.073 0.000 1.745 468 K HN 0.403 nan 8.250 nan 0.000 0.414 472 T N 1.792 116.582 114.554 0.393 0.000 3.105 472 T HA 0.752 5.061 4.350 -0.068 0.000 0.321 472 T C -2.163 172.763 174.700 0.377 0.000 1.135 472 T CA -0.452 61.858 62.100 0.351 0.000 1.053 472 T CB 0.837 69.881 68.868 0.293 0.000 1.133 472 T HN 0.518 nan 8.240 nan 0.000 0.463 473 V N 3.881 124.024 119.914 0.381 0.000 2.823 473 V HA 0.835 4.914 4.120 -0.068 0.000 0.312 473 V C -0.233 176.041 176.094 0.301 0.000 1.072 473 V CA -0.722 61.769 62.300 0.317 0.000 0.937 473 V CB 2.451 34.423 31.823 0.249 0.000 1.013 473 V HN 1.019 nan 8.190 nan 0.000 0.430 474 T N 4.836 119.560 114.554 0.282 0.000 3.071 474 T HA 0.720 5.029 4.350 -0.068 0.000 0.311 474 T C -1.137 173.672 174.700 0.183 0.000 1.042 474 T CA -0.320 61.914 62.100 0.223 0.000 1.028 474 T CB 1.093 70.112 68.868 0.252 0.000 1.068 474 T HN 0.414 nan 8.240 nan 0.000 0.451 475 L N 4.026 125.322 121.223 0.122 0.000 2.482 475 L HA 0.544 4.843 4.340 -0.068 0.000 0.269 475 L C -0.696 176.205 176.870 0.052 0.000 0.967 475 L CA -0.790 54.128 54.840 0.129 0.000 0.851 475 L CB 1.642 43.839 42.059 0.229 0.000 1.242 475 L HN 0.428 nan 8.230 nan 0.000 0.404 476 N N 3.535 122.269 118.700 0.057 0.000 2.623 476 N HA 0.290 4.989 4.740 -0.068 0.000 0.256 476 N C -1.175 174.383 175.510 0.080 0.000 1.045 476 N CA -0.671 52.393 53.050 0.023 0.000 0.863 476 N CB 1.832 40.317 38.487 -0.005 0.000 1.182 476 N HN 0.572 nan 8.380 nan 0.000 0.523 477 K N 0.416 120.908 120.400 0.153 0.000 2.394 477 K HA 0.415 4.694 4.320 -0.068 0.000 0.260 477 K C -0.856 175.838 176.600 0.157 0.000 0.967 477 K CA -0.714 55.669 56.287 0.161 0.000 0.855 477 K CB 1.542 34.159 32.500 0.195 0.000 1.101 477 K HN 0.075 nan 8.250 nan 0.000 0.433 478 N N 3.376 122.143 118.700 0.111 0.000 2.558 478 N HA 0.074 4.773 4.740 -0.068 0.000 0.233 478 N C -0.540 175.029 175.510 0.097 0.000 1.038 478 N CA -0.440 52.671 53.050 0.101 0.000 0.934 478 N CB 1.623 40.151 38.487 0.067 0.000 1.175 478 N HN 0.349 nan 8.380 nan 0.000 0.512 479 V N 2.311 122.300 119.914 0.126 0.000 2.157 479 V HA 0.019 4.098 4.120 -0.068 0.000 0.241 479 V C 1.746 177.901 176.094 0.102 0.000 1.349 479 V CA -0.122 62.258 62.300 0.134 0.000 1.319 479 V CB -0.473 31.481 31.823 0.217 0.000 1.421 479 V HN 0.641 nan 8.190 nan 0.000 0.501 480 A N 1.651 124.498 122.820 0.044 0.000 2.255 480 A HA -0.240 4.039 4.320 -0.068 0.000 0.218 480 A C 2.042 179.597 177.584 -0.048 0.000 1.175 480 A CA 1.845 53.882 52.037 -0.000 0.000 0.682 480 A CB -0.274 18.711 19.000 -0.026 0.000 0.784 480 A HN 0.754 nan 8.150 nan 0.000 0.482 481 D N -1.456 118.906 120.400 -0.063 0.000 2.149 481 D HA -0.067 4.532 4.640 -0.068 0.000 0.206 481 D C 0.615 176.640 176.300 -0.458 0.000 0.967 481 D CA 0.687 54.506 54.000 -0.301 0.000 0.848 481 D CB 0.023 40.585 40.800 -0.396 0.000 0.998 481 D HN 0.706 nan 8.370 nan 0.000 0.474 482 W N 1.845 123.137 121.300 -0.012 0.000 2.817 482 W HA 0.179 4.801 4.660 -0.062 0.000 0.433 482 W C -0.114 176.384 176.519 -0.034 0.000 0.838 482 W CA -0.651 56.679 57.345 -0.025 0.000 2.356 482 W CB -0.366 29.076 29.460 -0.030 0.000 1.216 482 W HN 0.011 nan 8.180 nan 0.000 0.793 483 N N 1.223 119.992 118.700 0.115 0.000 2.714 483 N HA -0.198 4.501 4.740 -0.068 0.000 0.252 483 N C -0.243 175.355 175.510 0.147 0.000 1.014 483 N CA 1.834 54.943 53.050 0.098 0.000 0.735 483 N CB -1.575 36.952 38.487 0.066 0.000 0.924 483 N HN 0.164 nan 8.380 nan 0.000 0.540 484 T N -2.367 112.277 114.554 0.150 0.000 2.952 484 T HA 0.644 4.953 4.350 -0.068 0.000 0.305 484 T C -0.489 174.301 174.700 0.151 0.000 1.064 484 T CA -0.181 61.998 62.100 0.130 0.000 1.008 484 T CB 1.399 70.314 68.868 0.078 0.000 1.078 484 T HN 0.239 nan 8.240 nan 0.000 0.459 485 S N 3.714 119.505 115.700 0.151 0.000 2.537 485 S HA 0.836 5.265 4.470 -0.068 0.000 0.301 485 S C -0.983 173.731 174.600 0.191 0.000 1.092 485 S CA -0.811 57.481 58.200 0.153 0.000 1.048 485 S CB 1.325 64.597 63.200 0.119 0.000 1.053 485 S HN 0.772 nan 8.310 nan 0.000 0.501 486 F N 2.281 122.253 119.950 0.036 0.000 2.539 486 F HA 0.610 5.101 4.527 -0.061 0.000 0.318 486 F C -1.424 174.392 175.800 0.028 0.000 1.135 486 F CA -0.701 57.314 58.000 0.026 0.000 0.915 486 F CB 1.602 40.617 39.000 0.024 0.000 1.176 486 F HN 0.668 nan 8.300 nan 0.000 0.440 487 N N 7.091 125.354 118.700 -0.728 0.000 2.296 487 N HA 0.466 5.164 4.740 -0.068 0.000 0.294 487 N C -2.078 173.010 175.510 -0.704 0.000 1.033 487 N CA -0.527 52.197 53.050 -0.543 0.000 0.839 487 N CB 2.849 41.184 38.487 -0.252 0.000 1.395 487 N HN 0.625 nan 8.380 nan 0.000 0.479 488 L N 1.950 122.897 121.223 -0.459 0.000 2.409 488 L HA 0.447 4.746 4.340 -0.068 0.000 0.272 488 L C -1.251 175.606 176.870 -0.021 0.000 0.980 488 L CA -0.418 54.281 54.840 -0.235 0.000 0.826 488 L CB 1.868 43.852 42.059 -0.124 0.000 1.268 488 L HN 0.583 nan 8.230 nan 0.000 0.407 489 Q N 4.439 124.263 119.800 0.040 0.000 2.347 489 Q HA 0.400 4.699 4.340 -0.068 0.000 0.265 489 Q C -2.172 173.954 176.000 0.210 0.000 1.024 489 Q CA -0.213 55.650 55.803 0.099 0.000 0.731 489 Q CB 1.390 30.142 28.738 0.023 0.000 1.245 489 Q HN 0.579 nan 8.270 nan 0.000 0.472 490 Y N 1.360 121.735 120.300 0.124 0.000 2.499 490 Y HA 0.763 5.290 4.550 -0.037 0.000 0.347 490 Y C -1.150 174.856 175.900 0.176 0.000 0.987 490 Y CA -0.701 57.495 58.100 0.160 0.000 1.044 490 Y CB 2.318 40.847 38.460 0.116 0.000 1.245 490 Y HN 0.516 nan 8.280 nan 0.000 0.461 491 S N 5.786 121.155 115.700 -0.551 0.000 2.536 491 S HA 0.356 4.785 4.470 -0.068 0.000 0.246 491 S C -1.641 172.673 174.600 -0.476 0.000 1.077 491 S CA -0.754 57.287 58.200 -0.265 0.000 1.091 491 S CB 0.321 63.521 63.200 0.001 0.000 1.148 491 S HN 0.860 nan 8.310 nan 0.000 0.447 492 R N 2.865 123.187 120.500 -0.298 0.000 2.368 492 R HA 0.537 4.836 4.340 -0.068 0.000 0.302 492 R C -1.063 175.240 176.300 0.005 0.000 1.002 492 R CA -0.414 55.615 56.100 -0.119 0.000 0.929 492 R CB 0.852 31.258 30.300 0.177 0.000 1.073 492 R HN 0.552 nan 8.270 nan 0.000 0.464 493 Q N 2.198 121.945 119.800 -0.089 0.000 2.271 493 Q HA 0.214 4.513 4.340 -0.068 0.000 0.268 493 Q C -1.373 174.463 176.000 -0.273 0.000 1.021 493 Q CA -0.396 55.297 55.803 -0.183 0.000 0.802 493 Q CB 2.293 30.911 28.738 -0.201 0.000 1.282 493 Q HN 0.865 nan 8.270 nan 0.000 0.431 494 T N 0.670 114.995 114.554 -0.382 0.000 2.942 494 T HA 0.819 5.128 4.350 -0.068 0.000 0.289 494 T C -0.905 173.386 174.700 -0.682 0.000 1.044 494 T CA -0.071 61.819 62.100 -0.350 0.000 1.023 494 T CB 1.050 69.810 68.868 -0.181 0.000 1.123 494 T HN 0.393 nan 8.240 nan 0.000 0.512 495 Y N -0.739 119.461 120.300 -0.166 0.000 2.665 495 Y HA 0.521 5.031 4.550 -0.068 0.000 0.336 495 Y C 0.212 175.968 175.900 -0.240 0.000 1.085 495 Y CA -1.148 56.850 58.100 -0.169 0.000 1.096 495 Y CB 1.272 39.718 38.460 -0.024 0.000 1.301 495 Y HN 0.737 nan 8.280 nan 0.000 0.493 496 W N 0.202 121.627 121.300 0.209 0.000 2.704 496 W HA -0.008 4.613 4.660 -0.065 0.000 0.266 496 W C 1.499 178.091 176.519 0.121 0.000 1.266 496 W CA 0.967 58.392 57.345 0.133 0.000 1.377 496 W CB 0.338 29.858 29.460 0.099 0.000 1.082 496 W HN 0.639 nan 8.180 nan 0.000 0.608 497 D N 0.312 120.906 120.400 0.323 0.000 2.379 497 D HA 0.033 4.632 4.640 -0.068 0.000 0.218 497 D C 0.878 177.243 176.300 0.109 0.000 1.006 497 D CA 0.530 54.643 54.000 0.188 0.000 0.893 497 D CB -0.431 40.456 40.800 0.145 0.000 1.019 497 D HN 0.223 nan 8.370 nan 0.000 0.503 498 I N -2.182 118.441 120.570 0.088 0.000 3.170 498 I HA 0.542 4.671 4.170 -0.068 0.000 0.312 498 I C -0.341 175.831 176.117 0.091 0.000 1.085 498 I CA -1.544 59.769 61.300 0.021 0.000 0.999 498 I CB 1.737 39.658 38.000 -0.131 0.000 1.233 498 I HN -0.391 nan 8.210 nan 0.000 0.467 499 R N 1.424 121.958 120.500 0.057 0.000 2.734 499 R HA 0.228 4.527 4.340 -0.068 0.000 0.266 499 R C -0.389 175.995 176.300 0.140 0.000 1.044 499 R CA -0.568 55.580 56.100 0.079 0.000 1.128 499 R CB 0.141 30.467 30.300 0.043 0.000 1.010 499 R HN 0.487 nan 8.270 nan 0.000 0.461 500 K N 0.621 121.080 120.400 0.097 0.000 2.440 500 K HA -0.013 4.266 4.320 -0.068 0.000 0.270 500 K C 0.234 176.856 176.600 0.037 0.000 0.980 500 K CA 0.567 56.898 56.287 0.074 0.000 0.953 500 K CB 0.560 33.076 32.500 0.028 0.000 0.925 500 K HN 0.466 nan 8.250 nan 0.000 0.497 501 T N 2.196 116.732 114.554 -0.031 0.000 3.038 501 T HA 0.177 4.486 4.350 -0.068 0.000 0.344 501 T C -1.671 172.776 174.700 -0.422 0.000 1.054 501 T CA -0.940 61.021 62.100 -0.231 0.000 1.092 501 T CB 0.184 68.912 68.868 -0.233 0.000 1.031 501 T HN 0.352 nan 8.240 nan 0.000 0.482 502 D N 3.960 124.171 120.400 -0.314 0.000 2.317 502 D HA 0.367 4.966 4.640 -0.068 0.000 0.234 502 D C -0.774 175.421 176.300 -0.174 0.000 1.112 502 D CA 0.182 54.041 54.000 -0.235 0.000 0.840 502 D CB 0.598 41.402 40.800 0.007 0.000 1.078 502 D HN 0.546 nan 8.370 nan 0.000 0.486 503 Y N 2.045 122.284 120.300 -0.102 0.000 2.364 503 Y HA 0.489 4.995 4.550 -0.073 0.000 0.340 503 Y C -0.371 175.475 175.900 -0.090 0.000 0.975 503 Y CA -1.434 56.612 58.100 -0.090 0.000 1.089 503 Y CB 1.345 39.777 38.460 -0.047 0.000 1.192 503 Y HN 0.382 nan 8.280 nan 0.000 0.454 504 Y N -0.283 120.019 120.300 0.003 0.000 2.638 504 Y HA 0.755 5.274 4.550 -0.050 0.000 0.335 504 Y C -1.383 174.460 175.900 -0.096 0.000 1.155 504 Y CA -1.233 56.877 58.100 0.017 0.000 1.046 504 Y CB 2.087 40.706 38.460 0.265 0.000 1.303 504 Y HN 0.469 nan 8.280 nan 0.000 0.460 505 T N 2.307 116.880 114.554 0.033 0.000 3.395 505 T HA 0.628 4.937 4.350 -0.068 0.000 0.330 505 T C -2.171 172.526 174.700 -0.006 0.000 1.076 505 T CA -0.425 61.584 62.100 -0.151 0.000 1.070 505 T CB 0.594 69.248 68.868 -0.357 0.000 1.119 505 T HN 0.946 nan 8.240 nan 0.000 0.462 506 V N 3.449 123.379 119.914 0.027 0.000 2.914 506 V HA 1.005 5.084 4.120 -0.068 0.000 0.314 506 V C -0.294 175.756 176.094 -0.074 0.000 1.084 506 V CA -0.958 61.320 62.300 -0.035 0.000 0.963 506 V CB 2.049 33.926 31.823 0.090 0.000 1.025 506 V HN 1.158 nan 8.190 nan 0.000 0.432 507 S N 0.709 116.321 115.700 -0.146 0.000 2.543 507 S HA 0.817 5.246 4.470 -0.068 0.000 0.274 507 S C -1.464 173.118 174.600 -0.030 0.000 1.149 507 S CA -0.744 57.413 58.200 -0.072 0.000 0.866 507 S CB 1.701 64.837 63.200 -0.106 0.000 1.111 507 S HN 0.775 nan 8.310 nan 0.000 0.457 508 V N 2.497 122.453 119.914 0.070 0.000 2.569 508 V HA 0.581 4.660 4.120 -0.068 0.000 0.301 508 V C -1.307 174.823 176.094 0.061 0.000 1.044 508 V CA -0.712 61.674 62.300 0.143 0.000 0.874 508 V CB 1.870 33.831 31.823 0.229 0.000 1.002 508 V HN 0.944 nan 8.190 nan 0.000 0.424 509 N N 4.334 123.051 118.700 0.028 0.000 2.399 509 N HA 0.568 5.267 4.740 -0.068 0.000 0.280 509 N C -0.774 174.653 175.510 -0.138 0.000 1.008 509 N CA -0.646 52.358 53.050 -0.076 0.000 0.894 509 N CB 2.617 41.043 38.487 -0.101 0.000 1.273 509 N HN 0.606 nan 8.380 nan 0.000 0.486 510 R N 1.564 121.927 120.500 -0.229 0.000 2.445 510 R HA 0.437 4.736 4.340 -0.068 0.000 0.308 510 R C -0.928 175.025 176.300 -0.579 0.000 0.961 510 R CA -0.629 55.257 56.100 -0.358 0.000 0.862 510 R CB 1.373 31.413 30.300 -0.433 0.000 1.144 510 R HN 0.454 nan 8.270 nan 0.000 0.447 511 Y N 2.133 122.236 120.300 -0.329 0.000 2.331 511 Y HA 0.383 4.891 4.550 -0.069 0.000 0.338 511 Y C -0.222 175.520 175.900 -0.264 0.000 0.992 511 Y CA -0.481 57.514 58.100 -0.176 0.000 1.121 511 Y CB 0.971 39.399 38.460 -0.052 0.000 1.184 511 Y HN 0.422 nan 8.280 nan 0.000 0.469 512 F N 1.543 121.607 119.950 0.189 0.000 2.572 512 F HA 0.522 5.007 4.527 -0.070 0.000 0.342 512 F C -0.160 175.724 175.800 0.140 0.000 1.064 512 F CA -0.995 57.089 58.000 0.140 0.000 1.008 512 F CB 1.345 40.406 39.000 0.102 0.000 1.303 512 F HN 0.386 nan 8.300 nan 0.000 0.492 513 N N 0.017 118.933 118.700 0.359 0.000 2.454 513 N HA 0.461 5.160 4.740 -0.068 0.000 0.291 513 N C -0.513 175.154 175.510 0.261 0.000 1.079 513 N CA -0.121 53.086 53.050 0.262 0.000 0.893 513 N CB 2.318 40.912 38.487 0.179 0.000 1.512 513 N HN 0.362 nan 8.380 nan 0.000 0.497 514 V N -0.001 120.096 119.914 0.305 0.000 3.151 514 V HA 0.410 4.489 4.120 -0.068 0.000 0.235 514 V C -0.465 175.916 176.094 0.479 0.000 1.501 514 V CA 0.489 63.027 62.300 0.397 0.000 1.211 514 V CB 0.211 32.337 31.823 0.505 0.000 1.049 514 V HN 0.318 nan 8.190 nan 0.000 0.455 518 Q N 0.722 120.585 119.800 0.104 0.000 2.354 518 Q HA 0.471 4.769 4.340 -0.068 0.000 0.244 518 Q C 0.557 176.632 176.000 0.124 0.000 0.969 518 Q CA 0.099 55.964 55.803 0.103 0.000 0.885 518 Q CB 1.093 29.873 28.738 0.069 0.000 1.241 518 Q HN 0.880 nan 8.270 nan 0.000 0.461 519 G N 1.380 110.273 108.800 0.155 0.000 2.372 519 G HA2 -0.215 3.704 3.960 -0.068 0.000 0.290 519 G HA3 -0.215 3.704 3.960 -0.068 0.000 0.290 519 G C -0.204 174.835 174.900 0.232 0.000 0.965 519 G CA 0.167 45.399 45.100 0.219 0.000 1.263 519 G HN 0.500 nan 8.290 nan 0.000 0.498 520 V N 0.500 120.555 119.914 0.236 0.000 2.530 520 V HA 0.644 4.723 4.120 -0.068 0.000 0.282 520 V C 0.830 177.110 176.094 0.309 0.000 1.048 520 V CA 0.276 62.702 62.300 0.210 0.000 0.997 520 V CB 1.469 33.370 31.823 0.130 0.000 0.987 520 V HN 1.314 nan 8.190 nan 0.000 0.477 521 A N 5.175 128.112 122.820 0.194 0.000 2.330 521 A HA 0.810 5.089 4.320 -0.068 0.000 0.313 521 A C -0.910 176.737 177.584 0.104 0.000 1.124 521 A CA -0.499 51.579 52.037 0.069 0.000 0.774 521 A CB 1.547 20.490 19.000 -0.096 0.000 1.198 521 A HN 0.614 nan 8.150 nan 0.000 0.465 522 V N 1.789 121.824 119.914 0.201 0.000 2.448 522 V HA 0.780 4.859 4.120 -0.068 0.000 0.295 522 V C 0.570 176.710 176.094 0.076 0.000 1.025 522 V CA -0.048 62.354 62.300 0.169 0.000 0.859 522 V CB 1.839 33.828 31.823 0.277 0.000 0.988 522 V HN 1.202 nan 8.190 nan 0.000 0.431 523 G N 4.336 113.168 108.800 0.054 0.000 2.643 523 G HA2 0.731 4.650 3.960 -0.068 0.000 0.305 523 G HA3 0.731 4.650 3.960 -0.068 0.000 0.305 523 G C -1.522 173.427 174.900 0.082 0.000 1.387 523 G CA -0.518 44.606 45.100 0.040 0.000 0.982 523 G HN 0.570 nan 8.290 nan 0.000 0.501 524 L N 1.608 122.877 121.223 0.076 0.000 2.362 524 L HA 0.662 4.961 4.340 -0.068 0.000 0.275 524 L C -0.101 176.814 176.870 0.075 0.000 0.998 524 L CA -0.540 54.353 54.840 0.087 0.000 0.820 524 L CB 2.352 44.459 42.059 0.082 0.000 1.270 524 L HN 0.489 nan 8.230 nan 0.000 0.415 525 S N 1.811 117.563 115.700 0.086 0.000 2.549 525 S HA 0.908 5.337 4.470 -0.068 0.000 0.280 525 S C -0.930 173.699 174.600 0.050 0.000 1.109 525 S CA -0.709 57.512 58.200 0.035 0.000 0.905 525 S CB 2.214 65.398 63.200 -0.026 0.000 1.081 525 S HN 0.673 nan 8.310 nan 0.000 0.477 526 A N 1.679 124.516 122.820 0.028 0.000 2.486 526 A HA 0.938 5.217 4.320 -0.068 0.000 0.300 526 A C -0.536 177.000 177.584 -0.080 0.000 1.048 526 A CA -0.729 51.335 52.037 0.045 0.000 0.696 526 A CB 1.545 20.646 19.000 0.169 0.000 1.278 526 A HN 1.285 nan 8.150 nan 0.000 0.405 527 S N 1.021 116.565 115.700 -0.260 0.000 2.588 527 S HA 0.834 5.263 4.470 -0.068 0.000 0.269 527 S C -0.943 173.247 174.600 -0.683 0.000 1.157 527 S CA -0.823 57.011 58.200 -0.609 0.000 0.824 527 S CB 1.723 64.635 63.200 -0.481 0.000 1.126 527 S HN 1.313 nan 8.310 nan 0.000 0.464 528 R N 0.888 120.874 120.500 -0.857 0.000 2.533 528 R HA 0.693 4.992 4.340 -0.068 0.000 0.288 528 R C -0.620 175.524 176.300 -0.260 0.000 1.039 528 R CA -0.150 55.678 56.100 -0.452 0.000 0.909 528 R CB 1.723 31.816 30.300 -0.346 0.000 1.195 528 R HN 1.084 nan 8.270 nan 0.000 0.438 529 S N 2.946 118.585 115.700 -0.102 0.000 3.081 529 S HA 0.602 5.031 4.470 -0.068 0.000 0.316 529 S C -0.966 173.737 174.600 0.172 0.000 1.089 529 S CA -0.976 57.225 58.200 0.001 0.000 0.897 529 S CB 1.510 64.715 63.200 0.008 0.000 1.358 529 S HN 0.541 nan 8.310 nan 0.000 0.678 530 K N 0.433 120.950 120.400 0.196 0.000 2.376 530 K HA 0.361 4.640 4.320 -0.068 0.000 0.257 530 K C -2.113 174.620 176.600 0.220 0.000 0.939 530 K CA -0.431 55.986 56.287 0.217 0.000 0.809 530 K CB 1.767 34.416 32.500 0.247 0.000 1.121 530 K HN 0.650 nan 8.250 nan 0.000 0.425 531 Y N 4.883 125.222 120.300 0.065 0.000 2.944 531 Y HA 0.242 4.750 4.550 -0.069 0.000 0.335 531 Y C -0.063 175.859 175.900 0.036 0.000 1.075 531 Y CA -1.055 57.071 58.100 0.043 0.000 1.240 531 Y CB -0.191 38.289 38.460 0.034 0.000 1.167 531 Y HN 0.735 nan 8.280 nan 0.000 0.555 532 L N 5.143 126.263 121.223 -0.172 0.000 3.385 532 L HA -0.258 4.041 4.340 -0.068 0.000 0.550 532 L C 0.967 177.749 176.870 -0.147 0.000 1.326 532 L CA 0.905 55.590 54.840 -0.257 0.000 0.932 532 L CB -0.977 40.749 42.059 -0.555 0.000 1.684 532 L HN 0.982 nan 8.230 nan 0.000 0.848 533 G N -0.237 108.537 108.800 -0.044 0.000 2.640 533 G HA2 -0.399 3.520 3.960 -0.068 0.000 0.226 533 G HA3 -0.399 3.520 3.960 -0.068 0.000 0.226 533 G C 0.237 175.149 174.900 0.019 0.000 1.222 533 G CA 0.495 45.589 45.100 -0.010 0.000 0.729 533 G HN 0.611 nan 8.290 nan 0.000 0.516 534 R N 2.232 122.733 120.500 0.002 0.000 2.490 534 R HA 0.525 4.824 4.340 -0.068 0.000 0.278 534 R C -0.441 175.920 176.300 0.102 0.000 1.069 534 R CA -0.504 55.623 56.100 0.044 0.000 1.080 534 R CB 0.161 30.481 30.300 0.032 0.000 1.030 534 R HN 0.262 nan 8.270 nan 0.000 0.491 535 D N 1.336 121.800 120.400 0.107 0.000 2.414 535 D HA 0.057 4.656 4.640 -0.068 0.000 0.242 535 D C -0.435 175.945 176.300 0.133 0.000 1.129 535 D CA 0.613 54.689 54.000 0.128 0.000 0.885 535 D CB 0.423 41.289 40.800 0.110 0.000 1.198 535 D HN 0.319 nan 8.370 nan 0.000 0.437 536 N N 2.138 120.914 118.700 0.127 0.000 2.399 536 N HA 0.095 4.793 4.740 -0.068 0.000 0.280 536 N C -1.647 173.883 175.510 0.033 0.000 1.008 536 N CA -0.394 52.714 53.050 0.096 0.000 0.894 536 N CB 1.329 39.881 38.487 0.108 0.000 1.273 536 N HN 0.255 nan 8.380 nan 0.000 0.486 537 D N 1.950 122.368 120.400 0.030 0.000 2.441 537 D HA 0.298 4.897 4.640 -0.068 0.000 0.231 537 D C -0.757 175.542 176.300 -0.001 0.000 1.073 537 D CA -0.020 53.983 54.000 0.005 0.000 0.850 537 D CB 1.110 41.947 40.800 0.062 0.000 1.062 537 D HN 0.361 nan 8.370 nan 0.000 0.524 538 S N 0.767 116.438 115.700 -0.049 0.000 2.621 538 S HA 0.902 5.331 4.470 -0.068 0.000 0.302 538 S C -0.452 174.154 174.600 0.010 0.000 1.093 538 S CA -0.801 57.393 58.200 -0.010 0.000 1.017 538 S CB 2.194 65.387 63.200 -0.012 0.000 1.077 538 S HN 0.541 nan 8.310 nan 0.000 0.517 539 A N 1.230 124.085 122.820 0.058 0.000 2.515 539 A HA 0.779 5.057 4.320 -0.068 0.000 0.298 539 A C -2.077 175.584 177.584 0.129 0.000 1.059 539 A CA -0.528 51.558 52.037 0.081 0.000 0.698 539 A CB 1.203 20.241 19.000 0.065 0.000 1.289 539 A HN 0.774 nan 8.150 nan 0.000 0.404 540 Y N 0.825 121.114 120.300 -0.019 0.000 2.433 540 Y HA 0.602 5.109 4.550 -0.072 0.000 0.337 540 Y C -1.438 174.453 175.900 -0.015 0.000 1.026 540 Y CA -0.758 57.327 58.100 -0.025 0.000 1.037 540 Y CB 2.078 40.512 38.460 -0.043 0.000 1.245 540 Y HN 0.793 nan 8.280 nan 0.000 0.443 541 L N 6.729 127.863 121.223 -0.148 0.000 2.349 541 L HA 0.676 4.975 4.340 -0.068 0.000 0.278 541 L C -1.420 175.420 176.870 -0.050 0.000 0.996 541 L CA -0.490 54.331 54.840 -0.033 0.000 0.825 541 L CB 1.406 43.442 42.059 -0.039 0.000 1.243 541 L HN 0.722 nan 8.230 nan 0.000 0.412 542 R N 6.395 126.944 120.500 0.082 0.000 2.502 542 R HA 0.653 4.952 4.340 -0.068 0.000 0.300 542 R C -1.395 174.956 176.300 0.086 0.000 0.984 542 R CA -0.669 55.489 56.100 0.096 0.000 0.882 542 R CB 1.220 31.645 30.300 0.210 0.000 1.180 542 R HN 0.727 nan 8.270 nan 0.000 0.444 543 I N 1.749 122.375 120.570 0.092 0.000 2.378 543 I HA 0.464 4.593 4.170 -0.068 0.000 0.291 543 I C -0.621 175.538 176.117 0.071 0.000 0.992 543 I CA -0.560 60.779 61.300 0.066 0.000 1.154 543 I CB 1.389 39.407 38.000 0.030 0.000 1.315 543 I HN 0.626 nan 8.210 nan 0.000 0.448 544 S N 5.107 120.842 115.700 0.060 0.000 2.500 544 S HA 0.776 5.205 4.470 -0.068 0.000 0.301 544 S C -0.628 174.006 174.600 0.057 0.000 1.092 544 S CA -0.708 57.529 58.200 0.061 0.000 1.030 544 S CB 2.162 65.399 63.200 0.063 0.000 1.031 544 S HN 0.503 nan 8.310 nan 0.000 0.483 545 V N 4.621 124.561 119.914 0.043 0.000 2.384 545 V HA 0.561 4.640 4.120 -0.068 0.000 0.287 545 V C -2.228 173.896 176.094 0.049 0.000 1.020 545 V CA -1.981 60.338 62.300 0.032 0.000 0.850 545 V CB 1.874 33.692 31.823 -0.009 0.000 0.987 545 V HN 0.840 nan 8.190 nan 0.000 0.436 546 P HA 0.283 nan 4.420 nan 0.000 0.285 546 P C -0.926 176.414 177.300 0.066 0.000 1.259 546 P CA -0.441 62.694 63.100 0.057 0.000 0.794 546 P CB 1.966 33.708 31.700 0.070 0.000 0.940 547 L N 3.672 124.941 121.223 0.076 0.000 2.529 547 L HA 0.497 4.796 4.340 -0.068 0.000 0.246 547 L C 0.599 177.540 176.870 0.119 0.000 1.394 547 L CA 0.526 55.433 54.840 0.112 0.000 0.906 547 L CB 0.072 42.236 42.059 0.174 0.000 1.170 547 L HN 0.846 nan 8.230 nan 0.000 0.501 548 G N 1.278 110.132 108.800 0.091 0.000 2.527 548 G HA2 -0.375 3.544 3.960 -0.068 0.000 0.262 548 G HA3 -0.375 3.544 3.960 -0.068 0.000 0.262 548 G C 0.714 175.662 174.900 0.081 0.000 1.153 548 G CA 0.365 45.519 45.100 0.089 0.000 0.954 548 G HN 0.536 nan 8.290 nan 0.000 0.552 549 T N 1.313 115.926 114.554 0.098 0.000 3.088 549 T HA 0.443 4.752 4.350 -0.068 0.000 0.259 549 T C 1.324 176.065 174.700 0.069 0.000 1.122 549 T CA 1.846 64.002 62.100 0.093 0.000 1.095 549 T CB -0.883 68.062 68.868 0.127 0.000 0.930 549 T HN 1.595 nan 8.240 nan 0.000 0.508 550 G N -0.394 108.438 108.800 0.053 0.000 2.642 550 G HA2 0.549 4.468 3.960 -0.068 0.000 0.291 550 G HA3 0.549 4.468 3.960 -0.068 0.000 0.291 550 G C -0.955 173.861 174.900 -0.140 0.000 1.345 550 G CA -0.301 44.724 45.100 -0.125 0.000 1.043 550 G HN 0.301 nan 8.290 nan 0.000 0.528 551 T N -2.013 112.346 114.554 -0.326 0.000 3.578 551 T HA 0.572 4.881 4.350 -0.068 0.000 0.343 551 T C -0.652 173.960 174.700 -0.148 0.000 1.126 551 T CA 0.168 62.185 62.100 -0.138 0.000 1.092 551 T CB 0.638 69.471 68.868 -0.059 0.000 1.160 551 T HN 1.340 nan 8.240 nan 0.000 0.469 552 A N 3.482 126.319 122.820 0.028 0.000 2.310 552 A HA 0.911 5.190 4.320 -0.068 0.000 0.299 552 A C 0.379 178.012 177.584 0.083 0.000 1.147 552 A CA -0.220 51.889 52.037 0.119 0.000 0.818 552 A CB 0.704 19.832 19.000 0.213 0.000 1.096 552 A HN 1.693 nan 8.150 nan 0.000 0.495 553 S N 0.587 116.346 115.700 0.098 0.000 2.588 553 S HA 0.674 5.103 4.470 -0.068 0.000 0.275 553 S C -1.278 173.415 174.600 0.155 0.000 1.130 553 S CA -0.590 57.673 58.200 0.105 0.000 0.855 553 S CB 1.198 64.441 63.200 0.073 0.000 1.116 553 S HN 1.006 nan 8.310 nan 0.000 0.472 554 Y N 0.797 121.100 120.300 0.005 0.000 2.376 554 Y HA 0.716 5.224 4.550 -0.070 0.000 0.340 554 Y C -0.821 175.059 175.900 -0.032 0.000 0.965 554 Y CA -0.278 57.814 58.100 -0.013 0.000 1.078 554 Y CB 2.175 40.618 38.460 -0.028 0.000 1.193 554 Y HN 0.873 nan 8.280 nan 0.000 0.452 555 S N 3.171 118.527 115.700 -0.573 0.000 2.521 555 S HA 0.744 5.173 4.470 -0.068 0.000 0.295 555 S C -0.580 173.598 174.600 -0.703 0.000 1.098 555 S CA -0.625 57.267 58.200 -0.514 0.000 0.999 555 S CB 1.683 64.691 63.200 -0.319 0.000 1.034 555 S HN 0.982 nan 8.310 nan 0.000 0.483 556 G N 1.067 109.502 108.800 -0.607 0.000 2.574 556 G HA2 0.566 4.485 3.960 -0.068 0.000 0.306 556 G HA3 0.566 4.485 3.960 -0.068 0.000 0.306 556 G C -0.535 174.051 174.900 -0.522 0.000 1.334 556 G CA -0.304 44.533 45.100 -0.439 0.000 0.954 556 G HN 0.581 nan 8.290 nan 0.000 0.500 560 N N 2.988 121.710 118.700 0.038 0.000 1.742 560 N HA -0.192 4.507 4.740 -0.068 0.000 0.162 560 N C -0.058 175.493 175.510 0.067 0.000 0.678 560 N CA 2.090 55.170 53.050 0.049 0.000 1.210 560 N CB -1.094 37.414 38.487 0.035 0.000 1.358 560 N HN 0.665 nan 8.380 nan 0.000 0.440 561 D N 0.593 121.014 120.400 0.035 0.000 2.369 561 D HA 0.227 4.826 4.640 -0.068 0.000 0.211 561 D C -0.378 175.837 176.300 -0.142 0.000 1.077 561 D CA 0.249 54.269 54.000 0.034 0.000 0.842 561 D CB 0.271 41.086 40.800 0.026 0.000 0.947 561 D HN 0.263 nan 8.370 nan 0.000 0.509 562 R N 0.805 121.205 120.500 -0.167 0.000 2.265 562 R HA 0.377 4.676 4.340 -0.068 0.000 0.328 562 R C -0.882 175.279 176.300 -0.232 0.000 0.969 562 R CA -0.722 55.173 56.100 -0.341 0.000 0.832 562 R CB 0.800 30.989 30.300 -0.184 0.000 1.139 562 R HN -0.002 nan 8.270 nan 0.000 0.457 563 Y N -0.323 119.968 120.300 -0.015 0.000 2.409 563 Y HA 0.674 5.183 4.550 -0.069 0.000 0.339 563 Y C -0.145 175.729 175.900 -0.043 0.000 1.033 563 Y CA -1.516 56.564 58.100 -0.032 0.000 1.094 563 Y CB 1.047 39.488 38.460 -0.031 0.000 1.210 563 Y HN 0.075 nan 8.280 nan 0.000 0.456 564 V N 3.163 123.116 119.914 0.066 0.000 2.604 564 V HA 0.385 4.464 4.120 -0.068 0.000 0.305 564 V C -0.530 175.518 176.094 -0.077 0.000 1.043 564 V CA -0.969 61.326 62.300 -0.008 0.000 0.888 564 V CB 1.636 33.442 31.823 -0.028 0.000 0.995 564 V HN 0.971 nan 8.190 nan 0.000 0.429 568 G N -0.428 108.434 108.800 0.102 0.000 2.632 568 G HA2 0.628 4.547 3.960 -0.068 0.000 0.292 568 G HA3 0.628 4.547 3.960 -0.068 0.000 0.292 568 G C -2.042 172.955 174.900 0.162 0.000 1.465 568 G CA -0.427 44.738 45.100 0.108 0.000 0.824 568 G HN 1.752 nan 8.290 nan 0.000 0.509 569 Y N 0.687 121.007 120.300 0.032 0.000 2.376 569 Y HA 0.755 5.264 4.550 -0.068 0.000 0.340 569 Y C -0.139 175.787 175.900 0.043 0.000 0.965 569 Y CA -0.628 57.498 58.100 0.043 0.000 1.078 569 Y CB 2.593 41.081 38.460 0.047 0.000 1.193 569 Y HN 0.688 nan 8.280 nan 0.000 0.452 570 T N 4.562 118.848 114.554 -0.447 0.000 2.841 570 T HA 0.417 4.726 4.350 -0.068 0.000 0.283 570 T C -1.873 172.552 174.700 -0.457 0.000 1.000 570 T CA -0.537 61.393 62.100 -0.284 0.000 0.977 570 T CB 1.048 69.842 68.868 -0.122 0.000 0.979 570 T HN 0.751 nan 8.240 nan 0.000 0.446 571 D N 2.136 122.469 120.400 -0.112 0.000 2.646 571 D HA 0.588 5.187 4.640 -0.068 0.000 0.245 571 D C -0.395 176.062 176.300 0.261 0.000 1.099 571 D CA -0.216 53.813 54.000 0.048 0.000 0.849 571 D CB 2.037 42.993 40.800 0.260 0.000 1.448 571 D HN 0.683 nan 8.370 nan 0.000 0.489 572 T N 0.087 114.772 114.554 0.218 0.000 2.912 572 T HA 0.841 5.150 4.350 -0.068 0.000 0.288 572 T C -0.308 174.596 174.700 0.340 0.000 1.030 572 T CA -0.756 61.442 62.100 0.163 0.000 1.020 572 T CB 0.841 69.710 68.868 0.002 0.000 1.056 572 T HN 0.379 nan 8.240 nan 0.000 0.480 573 F N -1.159 118.839 119.950 0.079 0.000 2.711 573 F HA 0.650 5.136 4.527 -0.068 0.000 0.313 573 F C 0.349 176.185 175.800 0.060 0.000 1.141 573 F CA -1.537 56.509 58.000 0.077 0.000 0.941 573 F CB 0.921 39.983 39.000 0.103 0.000 1.349 573 F HN 0.720 nan 8.300 nan 0.000 0.464 574 N N 0.589 119.416 118.700 0.212 0.000 2.776 574 N HA -0.240 4.459 4.740 -0.068 0.000 0.250 574 N C -0.628 174.892 175.510 0.016 0.000 1.112 574 N CA 1.112 54.224 53.050 0.105 0.000 0.733 574 N CB -0.895 37.635 38.487 0.072 0.000 1.097 574 N HN 0.958 nan 8.380 nan 0.000 0.558 575 D N -1.867 118.551 120.400 0.029 0.000 3.017 575 D HA -0.156 4.443 4.640 -0.068 0.000 0.220 575 D C 0.932 177.207 176.300 -0.041 0.000 1.141 575 D CA 2.452 56.453 54.000 0.001 0.000 0.848 575 D CB -1.331 39.470 40.800 0.002 0.000 1.102 575 D HN 0.868 nan 8.370 nan 0.000 0.427 576 G N -2.255 106.495 108.800 -0.084 0.000 2.201 576 G HA2 -0.320 3.599 3.960 -0.068 0.000 0.212 576 G HA3 -0.320 3.599 3.960 -0.068 0.000 0.212 576 G C 0.908 175.709 174.900 -0.165 0.000 0.994 576 G CA 0.299 45.334 45.100 -0.109 0.000 0.644 576 G HN 0.333 nan 8.290 nan 0.000 0.508 577 L N 1.287 122.396 121.223 -0.190 0.000 2.044 577 L HA 0.307 4.606 4.340 -0.068 0.000 0.205 577 L C 1.042 177.693 176.870 -0.364 0.000 1.075 577 L CA 1.648 56.340 54.840 -0.248 0.000 0.747 577 L CB -0.301 41.621 42.059 -0.228 0.000 0.903 577 L HN 0.305 nan 8.230 nan 0.000 0.435 578 D N -1.483 118.619 120.400 -0.495 0.000 2.299 578 D HA 0.624 5.223 4.640 -0.068 0.000 0.243 578 D C -0.211 175.435 176.300 -1.089 0.000 0.982 578 D CA -0.094 53.458 54.000 -0.748 0.000 0.924 578 D CB 2.004 42.367 40.800 -0.729 0.000 1.238 578 D HN 0.082 nan 8.370 nan 0.000 0.484 579 S N -0.249 114.997 115.700 -0.757 0.000 2.567 579 S HA 0.588 5.017 4.470 -0.068 0.000 0.270 579 S C -1.872 172.938 174.600 0.349 0.000 1.152 579 S CA -0.930 57.123 58.200 -0.246 0.000 0.835 579 S CB 1.703 64.842 63.200 -0.102 0.000 1.115 579 S HN 0.433 nan 8.310 nan 0.000 0.459 580 Y N 1.442 121.984 120.300 0.403 0.000 2.362 580 Y HA 0.640 5.149 4.550 -0.068 0.000 0.326 580 Y C -0.990 175.089 175.900 0.297 0.000 1.083 580 Y CA -0.142 58.216 58.100 0.431 0.000 1.073 580 Y CB 1.976 40.764 38.460 0.547 0.000 1.211 580 Y HN 1.232 nan 8.280 nan 0.000 0.433 581 S N 5.952 121.532 115.700 -0.201 0.000 2.536 581 S HA 0.823 5.252 4.470 -0.068 0.000 0.287 581 S C -1.754 172.697 174.600 -0.249 0.000 1.101 581 S CA -0.842 57.268 58.200 -0.151 0.000 0.950 581 S CB 2.129 65.316 63.200 -0.022 0.000 1.056 581 S HN 0.677 nan 8.310 nan 0.000 0.481 582 L N 2.661 123.821 121.223 -0.105 0.000 2.346 582 L HA 0.646 4.945 4.340 -0.068 0.000 0.276 582 L C -0.863 176.025 176.870 0.030 0.000 1.006 582 L CA -0.457 54.355 54.840 -0.047 0.000 0.817 582 L CB 1.595 43.654 42.059 0.001 0.000 1.272 582 L HN 0.778 nan 8.230 nan 0.000 0.421 583 N N 2.685 121.403 118.700 0.031 0.000 2.284 583 N HA 0.802 5.501 4.740 -0.068 0.000 0.289 583 N C -1.482 174.047 175.510 0.031 0.000 1.179 583 N CA -0.619 52.454 53.050 0.038 0.000 0.774 583 N CB 2.488 40.995 38.487 0.032 0.000 1.548 583 N HN 0.550 nan 8.380 nan 0.000 0.473 584 A N 0.007 122.844 122.820 0.028 0.000 2.455 584 A HA 0.914 5.193 4.320 -0.068 0.000 0.300 584 A C -0.358 177.232 177.584 0.008 0.000 1.040 584 A CA -0.402 51.646 52.037 0.018 0.000 0.697 584 A CB 1.827 20.841 19.000 0.023 0.000 1.265 584 A HN 0.763 nan 8.150 nan 0.000 0.407 585 G N -0.118 108.680 108.800 -0.003 0.000 2.634 585 G HA2 0.595 4.514 3.960 -0.068 0.000 0.309 585 G HA3 0.595 4.514 3.960 -0.068 0.000 0.309 585 G C -2.024 172.870 174.900 -0.010 0.000 1.299 585 G CA -0.526 44.566 45.100 -0.014 0.000 0.798 585 G HN 0.811 nan 8.290 nan 0.000 0.490 586 L N 1.004 122.220 121.223 -0.012 0.000 2.410 586 L HA 0.463 4.762 4.340 -0.068 0.000 0.270 586 L C -1.287 175.582 176.870 -0.003 0.000 0.983 586 L CA -0.943 53.896 54.840 -0.002 0.000 0.822 586 L CB 2.287 44.356 42.059 0.017 0.000 1.285 586 L HN 0.455 nan 8.230 nan 0.000 0.409 587 N N 2.054 120.747 118.700 -0.012 0.000 2.424 587 N HA 0.485 5.184 4.740 -0.068 0.000 0.271 587 N C -0.776 174.704 175.510 -0.051 0.000 0.985 587 N CA -0.291 52.741 53.050 -0.029 0.000 0.921 587 N CB 2.048 40.517 38.487 -0.030 0.000 1.149 587 N HN 0.564 nan 8.380 nan 0.000 0.492 588 S N -0.117 115.528 115.700 -0.092 0.000 2.546 588 S HA 0.948 5.377 4.470 -0.068 0.000 0.274 588 S C -0.112 174.143 174.600 -0.574 0.000 1.121 588 S CA -0.813 57.305 58.200 -0.137 0.000 0.887 588 S CB 2.380 65.615 63.200 0.058 0.000 1.094 588 S HN 0.680 nan 8.310 nan 0.000 0.474 593 T N 1.417 115.968 114.554 -0.005 0.000 2.882 593 T HA 0.231 4.540 4.350 -0.068 0.000 0.330 593 T C 0.669 175.358 174.700 -0.018 0.000 1.075 593 T CA 0.524 62.621 62.100 -0.006 0.000 1.129 593 T CB 0.014 68.880 68.868 -0.003 0.000 1.071 593 T HN 0.739 nan 8.240 nan 0.000 0.531 594 S N 1.778 117.469 115.700 -0.014 0.000 2.652 594 S HA 0.535 4.964 4.470 -0.068 0.000 0.270 594 S C -0.412 174.170 174.600 -0.030 0.000 1.243 594 S CA -1.114 57.074 58.200 -0.020 0.000 0.999 594 S CB 0.957 64.157 63.200 -0.001 0.000 0.973 594 S HN 0.719 nan 8.310 nan 0.000 0.544 595 Q N -0.181 119.598 119.800 -0.034 0.000 2.389 595 Q HA 0.456 4.755 4.340 -0.068 0.000 0.277 595 Q C -1.115 174.860 176.000 -0.043 0.000 1.082 595 Q CA -0.689 55.084 55.803 -0.050 0.000 0.810 595 Q CB 2.277 30.979 28.738 -0.060 0.000 1.374 595 Q HN 0.532 nan 8.270 nan 0.000 0.422 596 R N 1.142 121.610 120.500 -0.053 0.000 2.410 596 R HA 0.267 4.566 4.340 -0.068 0.000 0.288 596 R C -0.592 175.674 176.300 -0.057 0.000 1.051 596 R CA -0.239 55.836 56.100 -0.043 0.000 1.021 596 R CB 0.984 31.259 30.300 -0.040 0.000 1.032 596 R HN 0.463 nan 8.270 nan 0.000 0.481 597 Q N 2.498 122.273 119.800 -0.041 0.000 2.340 597 Q HA 0.400 4.699 4.340 -0.068 0.000 0.268 597 Q C -1.305 174.677 176.000 -0.031 0.000 1.031 597 Q CA -0.751 55.023 55.803 -0.048 0.000 0.804 597 Q CB 1.468 30.193 28.738 -0.022 0.000 1.286 597 Q HN 0.323 nan 8.270 nan 0.000 0.448 598 I N 3.988 124.533 120.570 -0.041 0.000 2.466 598 I HA 0.478 4.607 4.170 -0.068 0.000 0.289 598 I C -1.178 174.943 176.117 0.008 0.000 1.026 598 I CA -0.475 60.818 61.300 -0.012 0.000 1.078 598 I CB 1.723 39.713 38.000 -0.016 0.000 1.249 598 I HN 0.728 nan 8.210 nan 0.000 0.429 599 N N 5.941 124.662 118.700 0.035 0.000 2.452 599 N HA 0.672 5.371 4.740 -0.068 0.000 0.277 599 N C -2.197 173.357 175.510 0.074 0.000 1.078 599 N CA -0.330 52.761 53.050 0.069 0.000 0.947 599 N CB 2.588 41.119 38.487 0.075 0.000 1.655 599 N HN 0.564 nan 8.380 nan 0.000 0.490 600 A N 2.706 125.592 122.820 0.109 0.000 2.393 600 A HA 0.628 4.907 4.320 -0.068 0.000 0.306 600 A C -2.134 175.566 177.584 0.193 0.000 1.050 600 A CA -0.551 51.528 52.037 0.070 0.000 0.724 600 A CB 1.149 20.184 19.000 0.059 0.000 1.248 600 A HN 0.649 nan 8.150 nan 0.000 0.424 601 Y N 1.787 122.090 120.300 0.005 0.000 2.346 601 Y HA 0.568 5.078 4.550 -0.067 0.000 0.332 601 Y C -1.351 174.689 175.900 0.233 0.000 0.985 601 Y CA -0.675 57.493 58.100 0.113 0.000 1.112 601 Y CB 1.639 40.129 38.460 0.051 0.000 1.170 601 Y HN 0.770 nan 8.280 nan 0.000 0.447 602 Y N 5.354 125.691 120.300 0.062 0.000 2.429 602 Y HA 0.700 5.209 4.550 -0.068 0.000 0.342 602 Y C -1.130 174.784 175.900 0.023 0.000 1.004 602 Y CA -0.613 57.663 58.100 0.293 0.000 1.075 602 Y CB 1.673 40.382 38.460 0.415 0.000 1.214 602 Y HN 0.550 nan 8.280 nan 0.000 0.455 603 S N 4.255 119.478 115.700 -0.796 0.000 2.541 603 S HA 0.476 4.905 4.470 -0.068 0.000 0.280 603 S C -2.083 172.051 174.600 -0.777 0.000 1.112 603 S CA -0.644 57.133 58.200 -0.706 0.000 0.925 603 S CB 1.328 64.415 63.200 -0.189 0.000 1.067 603 S HN 0.983 nan 8.310 nan 0.000 0.479 604 H N 1.632 120.357 119.070 -0.575 0.000 2.744 604 H HA 0.575 5.090 4.556 -0.068 0.000 0.339 604 H C -0.545 174.689 175.328 -0.155 0.000 1.004 604 H CA -0.584 55.292 56.048 -0.286 0.000 1.257 604 H CB 1.127 30.855 29.762 -0.057 0.000 1.552 604 H HN 0.648 nan 8.280 nan 0.000 0.522 605 R N 4.173 124.358 120.500 -0.526 0.000 2.868 605 R HA 0.174 4.473 4.340 -0.068 0.000 0.289 605 R C -0.540 175.555 176.300 -0.341 0.000 1.443 605 R CA -0.334 55.566 56.100 -0.333 0.000 1.651 605 R CB 0.596 30.769 30.300 -0.211 0.000 1.242 605 R HN 0.731 nan 8.270 nan 0.000 0.621 606 S N 0.245 115.728 115.700 -0.362 0.000 2.584 606 S HA 0.275 4.704 4.470 -0.068 0.000 0.273 606 S C -1.078 173.478 174.600 -0.073 0.000 1.311 606 S CA -1.058 57.040 58.200 -0.169 0.000 1.034 606 S CB 1.446 64.641 63.200 -0.008 0.000 0.939 606 S HN 0.198 nan 8.310 nan 0.000 0.513 607 P HA -0.066 nan 4.420 nan 0.000 0.222 607 P C 1.133 178.421 177.300 -0.020 0.000 1.147 607 P CA 0.559 63.639 63.100 -0.034 0.000 0.790 607 P CB 0.101 31.787 31.700 -0.024 0.000 0.780 608 L N -1.620 119.605 121.223 0.004 0.000 2.554 608 L HA 0.381 4.680 4.340 -0.068 0.000 0.225 608 L C 0.718 177.600 176.870 0.020 0.000 1.104 608 L CA 0.194 55.042 54.840 0.015 0.000 0.866 608 L CB -0.400 41.683 42.059 0.041 0.000 1.047 608 L HN -0.111 nan 8.230 nan 0.000 0.468 609 A N 0.106 122.948 122.820 0.037 0.000 2.500 609 A HA 0.548 4.827 4.320 -0.068 0.000 0.288 609 A C -1.005 176.639 177.584 0.099 0.000 1.045 609 A CA -0.623 51.457 52.037 0.071 0.000 0.830 609 A CB 0.679 19.774 19.000 0.159 0.000 1.337 609 A HN 0.132 nan 8.150 nan 0.000 0.400 610 N N 0.399 119.125 118.700 0.042 0.000 2.466 610 N HA 0.868 5.567 4.740 -0.068 0.000 0.294 610 N C -0.944 174.627 175.510 0.102 0.000 1.129 610 N CA -0.334 52.745 53.050 0.049 0.000 0.931 610 N CB 1.908 40.375 38.487 -0.033 0.000 1.193 610 N HN 0.739 nan 8.380 nan 0.000 0.500 611 L N 0.086 121.376 121.223 0.112 0.000 2.545 611 L HA 0.660 4.959 4.340 -0.068 0.000 0.258 611 L C -1.493 175.398 176.870 0.035 0.000 0.942 611 L CA -0.348 54.557 54.840 0.109 0.000 0.855 611 L CB 1.578 43.739 42.059 0.170 0.000 1.374 611 L HN 0.776 nan 8.230 nan 0.000 0.411 612 S N 2.885 118.587 115.700 0.003 0.000 2.562 612 S HA 0.932 5.361 4.470 -0.068 0.000 0.274 612 S C -1.192 173.347 174.600 -0.102 0.000 1.160 612 S CA -0.124 58.010 58.200 -0.111 0.000 0.933 612 S CB 1.767 64.832 63.200 -0.225 0.000 1.100 612 S HN 1.058 nan 8.310 nan 0.000 0.468 613 A N 2.324 125.127 122.820 -0.028 0.000 2.423 613 A HA 0.968 5.247 4.320 -0.068 0.000 0.304 613 A C -0.473 177.025 177.584 -0.143 0.000 1.104 613 A CA -0.753 51.228 52.037 -0.093 0.000 0.757 613 A CB 1.341 20.397 19.000 0.093 0.000 1.313 613 A HN 1.481 nan 8.150 nan 0.000 0.423 614 N N -0.218 118.396 118.700 -0.143 0.000 2.598 614 N HA 0.573 5.272 4.740 -0.068 0.000 0.263 614 N C -1.653 173.955 175.510 0.163 0.000 1.254 614 N CA -0.680 52.391 53.050 0.034 0.000 0.863 614 N CB 1.757 40.279 38.487 0.058 0.000 1.586 614 N HN 0.634 nan 8.380 nan 0.000 0.491 615 I N 1.061 121.790 120.570 0.265 0.000 2.533 615 I HA 0.799 4.928 4.170 -0.068 0.000 0.290 615 I C -1.411 174.828 176.117 0.203 0.000 1.056 615 I CA -0.409 61.073 61.300 0.303 0.000 1.057 615 I CB 1.293 39.495 38.000 0.336 0.000 1.240 615 I HN 0.965 nan 8.210 nan 0.000 0.423 616 A N 4.786 127.712 122.820 0.178 0.000 2.475 616 A HA 0.813 5.092 4.320 -0.068 0.000 0.301 616 A C -1.303 176.257 177.584 -0.040 0.000 1.059 616 A CA -0.563 51.534 52.037 0.101 0.000 0.710 616 A CB 1.848 20.963 19.000 0.192 0.000 1.288 616 A HN 0.673 nan 8.150 nan 0.000 0.408 617 S N 1.283 116.878 115.700 -0.175 0.000 2.649 617 S HA 0.563 4.992 4.470 -0.068 0.000 0.274 617 S C -1.476 172.901 174.600 -0.372 0.000 1.176 617 S CA -0.447 57.568 58.200 -0.308 0.000 0.988 617 S CB 0.577 63.694 63.200 -0.137 0.000 1.071 617 S HN 0.833 nan 8.310 nan 0.000 0.478 618 L N 4.267 125.141 121.223 -0.581 0.000 2.325 618 L HA 0.551 4.850 4.340 -0.068 0.000 0.278 618 L C 0.335 177.063 176.870 -0.237 0.000 1.023 618 L CA -0.691 53.936 54.840 -0.356 0.000 0.811 618 L CB 1.728 43.596 42.059 -0.319 0.000 1.249 618 L HN 0.848 nan 8.230 nan 0.000 0.431 619 Q N 3.940 123.636 119.800 -0.174 0.000 2.330 619 Q HA -0.016 4.283 4.340 -0.068 0.000 0.279 619 Q C 0.236 176.075 176.000 -0.269 0.000 1.024 619 Q CA 0.332 56.019 55.803 -0.192 0.000 0.900 619 Q CB 0.579 29.231 28.738 -0.143 0.000 1.221 619 Q HN 0.562 nan 8.270 nan 0.000 0.396 620 K N 1.484 121.591 120.400 -0.488 0.000 2.905 620 K HA -0.314 3.965 4.320 -0.068 0.000 0.256 620 K C 0.241 176.587 176.600 -0.423 0.000 1.008 620 K CA 0.738 56.436 56.287 -0.982 0.000 0.752 620 K CB -1.278 30.811 32.500 -0.684 0.000 1.216 620 K HN 0.897 nan 8.250 nan 0.000 0.479 621 G N -0.332 108.367 108.800 -0.168 0.000 3.306 621 G HA2 0.466 4.385 3.960 -0.068 0.000 0.202 621 G HA3 0.466 4.385 3.960 -0.068 0.000 0.202 621 G C -0.330 174.679 174.900 0.182 0.000 1.673 621 G CA 0.104 45.245 45.100 0.068 0.000 0.776 621 G HN 0.263 nan 8.290 nan 0.000 0.740 622 Y N -1.746 118.586 120.300 0.054 0.000 2.650 622 Y HA 0.790 5.298 4.550 -0.069 0.000 0.331 622 Y C -0.478 175.454 175.900 0.053 0.000 1.082 622 Y CA -0.873 57.266 58.100 0.064 0.000 1.171 622 Y CB 1.936 40.429 38.460 0.055 0.000 1.326 622 Y HN 0.491 nan 8.280 nan 0.000 0.513 623 T N 1.381 116.003 114.554 0.114 0.000 3.293 623 T HA 0.549 4.858 4.350 -0.068 0.000 0.320 623 T C -1.551 173.260 174.700 0.185 0.000 0.995 623 T CA -0.232 61.883 62.100 0.024 0.000 1.041 623 T CB 0.185 69.056 68.868 0.004 0.000 1.058 623 T HN 1.282 nan 8.240 nan 0.000 0.453 624 S N 4.245 120.088 115.700 0.240 0.000 2.588 624 S HA 0.887 5.316 4.470 -0.068 0.000 0.275 624 S C -1.488 173.287 174.600 0.292 0.000 1.130 624 S CA -0.848 57.508 58.200 0.260 0.000 0.855 624 S CB 1.899 65.263 63.200 0.274 0.000 1.116 624 S HN 0.702 nan 8.310 nan 0.000 0.472 625 F N 0.842 120.852 119.950 0.100 0.000 2.540 625 F HA 0.823 5.309 4.527 -0.068 0.000 0.317 625 F C -0.132 175.722 175.800 0.090 0.000 1.104 625 F CA -0.058 57.995 58.000 0.089 0.000 0.913 625 F CB 1.838 40.880 39.000 0.070 0.000 1.170 625 F HN 1.071 nan 8.300 nan 0.000 0.450 626 G N 4.180 112.576 108.800 -0.674 0.000 2.719 626 G HA2 0.613 4.532 3.960 -0.068 0.000 0.298 626 G HA3 0.613 4.532 3.960 -0.068 0.000 0.298 626 G C -2.381 172.147 174.900 -0.620 0.000 1.411 626 G CA -0.759 44.029 45.100 -0.520 0.000 0.991 626 G HN 0.675 nan 8.290 nan 0.000 0.509 627 V N 0.213 119.890 119.914 -0.394 0.000 3.001 627 V HA 0.869 4.947 4.120 -0.068 0.000 0.314 627 V C -0.109 175.931 176.094 -0.091 0.000 1.099 627 V CA -0.855 61.304 62.300 -0.235 0.000 0.989 627 V CB 2.245 33.976 31.823 -0.154 0.000 1.040 627 V HN 0.861 nan 8.190 nan 0.000 0.434 628 S N 1.648 117.319 115.700 -0.048 0.000 2.536 628 S HA 0.730 5.159 4.470 -0.068 0.000 0.246 628 S C -0.748 173.865 174.600 0.020 0.000 1.077 628 S CA 0.085 58.273 58.200 -0.019 0.000 1.091 628 S CB 0.765 63.931 63.200 -0.056 0.000 1.148 628 S HN 1.278 nan 8.310 nan 0.000 0.447 629 A N 3.033 125.902 122.820 0.083 0.000 2.337 629 A HA 0.929 5.208 4.320 -0.068 0.000 0.329 629 A C -0.263 177.422 177.584 0.169 0.000 1.146 629 A CA -0.641 51.485 52.037 0.149 0.000 0.800 629 A CB 1.278 20.413 19.000 0.224 0.000 1.220 629 A HN 1.383 nan 8.150 nan 0.000 0.472 630 S N 0.612 116.340 115.700 0.048 0.000 2.649 630 S HA 0.816 5.245 4.470 -0.068 0.000 0.274 630 S C -0.252 174.043 174.600 -0.508 0.000 1.176 630 S CA -0.055 57.984 58.200 -0.268 0.000 0.988 630 S CB 1.089 64.159 63.200 -0.217 0.000 1.071 630 S HN 1.977 nan 8.310 nan 0.000 0.478 631 G N 0.537 108.537 108.800 -1.333 0.000 2.749 631 G HA2 0.810 4.729 3.960 -0.068 0.000 0.300 631 G HA3 0.810 4.729 3.960 -0.068 0.000 0.300 631 G C -0.706 173.829 174.900 -0.609 0.000 1.352 631 G CA -0.406 44.251 45.100 -0.740 0.000 0.789 631 G HN 1.125 nan 8.290 nan 0.000 0.509 632 G N -1.028 107.691 108.800 -0.135 0.000 2.530 632 G HA2 0.821 4.740 3.960 -0.068 0.000 0.316 632 G HA3 0.821 4.740 3.960 -0.068 0.000 0.316 632 G C -0.509 174.473 174.900 0.136 0.000 1.298 632 G CA 0.452 45.555 45.100 0.006 0.000 0.948 632 G HN 1.446 nan 8.290 nan 0.000 0.486 633 A N 1.292 124.218 122.820 0.177 0.000 2.532 633 A HA 0.886 5.165 4.320 -0.068 0.000 0.290 633 A C -0.432 177.218 177.584 0.110 0.000 1.143 633 A CA -0.667 51.462 52.037 0.154 0.000 0.728 633 A CB 2.020 21.131 19.000 0.185 0.000 1.317 633 A HN 1.057 nan 8.150 nan 0.000 0.414 634 T N 1.037 115.639 114.554 0.080 0.000 2.791 634 T HA 0.561 4.870 4.350 -0.068 0.000 0.288 634 T C -0.642 174.088 174.700 0.050 0.000 0.999 634 T CA -0.350 61.788 62.100 0.062 0.000 0.952 634 T CB -0.496 68.400 68.868 0.048 0.000 0.938 634 T HN 1.001 nan 8.240 nan 0.000 0.444 635 I N 3.258 123.858 120.570 0.051 0.000 2.347 635 I HA 0.550 4.679 4.170 -0.068 0.000 0.283 635 I C 0.374 176.507 176.117 0.025 0.000 1.058 635 I CA -0.446 60.874 61.300 0.033 0.000 1.202 635 I CB 1.437 39.457 38.000 0.034 0.000 1.386 635 I HN 0.529 nan 8.210 nan 0.000 0.475 636 T N 3.718 118.282 114.554 0.017 0.000 3.516 636 T HA 0.614 4.923 4.350 -0.068 0.000 0.300 636 T C 0.305 175.007 174.700 0.004 0.000 0.995 636 T CA 0.405 62.512 62.100 0.012 0.000 0.982 636 T CB -0.681 68.196 68.868 0.016 0.000 1.199 636 T HN 1.358 nan 8.240 nan 0.000 0.481 637 G N 0.000 108.799 108.800 -0.001 0.000 5.446 637 G HA2 0.000 3.919 3.960 -0.068 0.000 0.244 637 G HA3 0.000 3.919 3.960 -0.068 0.000 0.244 637 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 637 G HN 0.000 nan 8.290 nan 0.000 0.925