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 1nk7_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK 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 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.584 177.584 0.000 0.000 1.274 297 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 297 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 298 K N 0.613 121.013 120.400 0.001 0.000 2.469 298 K HA 0.544 4.862 4.320 -0.004 0.000 0.274 298 K C 0.014 176.631 176.600 0.028 0.000 0.983 298 K CA 0.948 57.244 56.287 0.015 0.000 0.974 298 K CB -0.250 32.248 32.500 -0.003 0.000 0.913 298 K HN 0.828 nan 8.250 nan 0.000 0.493 299 M N 2.310 121.954 119.600 0.073 0.000 2.209 299 M HA 0.537 5.015 4.480 -0.004 0.000 0.355 299 M C 0.222 176.597 176.300 0.125 0.000 1.171 299 M CA -0.490 54.869 55.300 0.099 0.000 1.069 299 M CB 1.415 34.093 32.600 0.130 0.000 1.622 299 M HN 0.807 nan 8.290 nan 0.000 0.459 300 A N 4.965 127.816 122.820 0.052 0.000 2.388 300 A HA 0.677 4.995 4.320 -0.004 0.000 0.257 300 A C -0.892 176.735 177.584 0.071 0.000 1.095 300 A CA -0.229 51.789 52.037 -0.031 0.000 0.791 300 A CB -0.072 18.890 19.000 -0.063 0.000 1.029 300 A HN 0.920 nan 8.150 nan 0.000 0.489 301 F N -1.481 118.406 119.950 -0.105 0.000 2.744 301 F HA 0.563 5.086 4.527 -0.006 0.000 0.311 301 F C -0.717 175.008 175.800 -0.124 0.000 1.144 301 F CA -0.776 57.135 58.000 -0.148 0.000 0.938 301 F CB 0.724 39.669 39.000 -0.090 0.000 1.292 301 F HN 0.321 nan 8.300 nan 0.000 0.444 302 T N 3.396 117.993 114.554 0.073 0.000 2.744 302 T HA 0.407 4.755 4.350 -0.004 0.000 0.291 302 T C -0.440 174.473 174.700 0.355 0.000 0.957 302 T CA -0.289 61.854 62.100 0.072 0.000 1.002 302 T CB 0.913 69.794 68.868 0.021 0.000 0.919 302 T HN 0.765 nan 8.240 nan 0.000 0.468 303 L N 4.200 125.588 121.223 0.275 0.000 2.358 303 L HA 0.552 4.890 4.340 -0.004 0.000 0.274 303 L C 0.570 177.593 176.870 0.255 0.000 1.136 303 L CA -0.571 54.519 54.840 0.417 0.000 0.970 303 L CB -0.326 41.932 42.059 0.332 0.000 1.314 303 L HN 0.711 nan 8.230 nan 0.000 0.427 304 A N 2.885 125.849 122.820 0.240 0.000 2.407 304 A HA 0.189 4.506 4.320 -0.004 0.000 0.248 304 A C 0.485 178.107 177.584 0.064 0.000 1.082 304 A CA -0.365 51.748 52.037 0.126 0.000 0.785 304 A CB 0.275 19.334 19.000 0.099 0.000 1.020 304 A HN 0.750 nan 8.150 nan 0.000 0.489 305 D N 0.250 120.669 120.400 0.031 0.000 2.389 305 D HA 0.072 4.709 4.640 -0.004 0.000 0.206 305 D C 0.429 176.711 176.300 -0.031 0.000 1.055 305 D CA 0.515 54.519 54.000 0.008 0.000 0.856 305 D CB 0.373 41.182 40.800 0.015 0.000 0.957 305 D HN 0.632 nan 8.370 nan 0.000 0.509 306 R N -0.144 120.328 120.500 -0.047 0.000 2.663 306 R HA 0.333 4.670 4.340 -0.004 0.000 0.267 306 R C -1.200 175.033 176.300 -0.110 0.000 1.038 306 R CA -0.741 55.314 56.100 -0.076 0.000 0.886 306 R CB 0.495 30.766 30.300 -0.050 0.000 1.249 306 R HN -0.275 nan 8.270 nan 0.000 0.463 307 V N 1.839 121.668 119.914 -0.142 0.000 2.637 307 V HA 0.385 4.503 4.120 -0.004 0.000 0.296 307 V C 0.725 176.735 176.094 -0.141 0.000 1.046 307 V CA 0.401 62.595 62.300 -0.178 0.000 1.066 307 V CB 1.012 32.745 31.823 -0.151 0.000 0.968 307 V HN 0.986 nan 8.190 nan 0.000 0.483 308 T N 0.456 114.894 114.554 -0.193 0.000 2.916 308 T HA 0.423 4.771 4.350 -0.004 0.000 0.292 308 T C 0.683 175.258 174.700 -0.208 0.000 1.064 308 T CA -0.772 61.229 62.100 -0.165 0.000 1.011 308 T CB 1.997 70.780 68.868 -0.141 0.000 1.152 308 T HN 0.464 nan 8.240 nan 0.000 0.510 309 E N 0.822 120.930 120.200 -0.154 0.000 2.097 309 E HA -0.187 4.160 4.350 -0.004 0.000 0.196 309 E C 1.751 178.233 176.600 -0.196 0.000 1.000 309 E CA 1.475 57.786 56.400 -0.148 0.000 0.804 309 E CB -0.174 29.466 29.700 -0.101 0.000 0.740 309 E HN 0.847 nan 8.360 nan 0.000 0.454 310 E N -0.171 119.889 120.200 -0.233 0.000 2.171 310 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 310 E C 1.877 178.314 176.600 -0.271 0.000 0.997 310 E CA 1.044 57.301 56.400 -0.237 0.000 0.810 310 E CB -0.086 29.508 29.700 -0.177 0.000 0.738 310 E HN 0.275 nan 8.360 nan 0.000 0.467 311 M N -0.123 119.131 119.600 -0.577 0.000 2.619 311 M HA -0.013 4.465 4.480 -0.004 0.000 0.251 311 M C 0.829 176.691 176.300 -0.729 0.000 1.106 311 M CA 0.615 55.442 55.300 -0.789 0.000 1.086 311 M CB 0.390 32.492 32.600 -0.830 0.000 1.465 311 M HN 0.003 nan 8.290 nan 0.000 0.506 312 L N 0.213 121.104 121.223 -0.555 0.000 3.034 312 L HA 0.440 4.777 4.340 -0.004 0.000 0.245 312 L C 0.706 177.495 176.870 -0.136 0.000 1.295 312 L CA -0.856 53.555 54.840 -0.715 0.000 1.068 312 L CB -0.555 41.258 42.059 -0.409 0.000 1.426 312 L HN 0.041 nan 8.230 nan 0.000 0.531 313 A N 0.462 123.279 122.820 -0.004 0.000 2.386 313 A HA 0.100 4.418 4.320 -0.004 0.000 0.246 313 A C 0.935 178.724 177.584 0.341 0.000 1.089 313 A CA 0.066 52.210 52.037 0.178 0.000 0.790 313 A CB 0.220 19.279 19.000 0.098 0.000 1.042 313 A HN 0.547 nan 8.150 nan 0.000 0.497 314 D N -0.791 119.757 120.400 0.247 0.000 2.352 314 D HA 0.084 4.721 4.640 -0.004 0.000 0.232 314 D C 0.246 176.665 176.300 0.198 0.000 1.055 314 D CA 0.640 54.770 54.000 0.217 0.000 0.891 314 D CB -0.063 40.815 40.800 0.130 0.000 0.897 314 D HN 0.434 nan 8.370 nan 0.000 0.529 315 K N -0.358 120.198 120.400 0.260 0.000 2.571 315 K HA 0.628 4.946 4.320 -0.004 0.000 0.252 315 K C -2.044 174.801 176.600 0.407 0.000 0.956 315 K CA -0.683 55.779 56.287 0.291 0.000 0.822 315 K CB 1.790 34.443 32.500 0.254 0.000 1.286 315 K HN 0.045 nan 8.250 nan 0.000 0.439 316 A N 1.986 125.076 122.820 0.451 0.000 2.608 316 A HA 0.764 5.082 4.320 -0.004 0.000 0.292 316 A C -1.728 176.110 177.584 0.425 0.000 1.066 316 A CA -0.542 51.733 52.037 0.396 0.000 0.676 316 A CB 1.478 20.678 19.000 0.333 0.000 1.277 316 A HN 0.719 nan 8.150 nan 0.000 0.413 317 A N 0.530 123.570 122.820 0.367 0.000 2.320 317 A HA 0.642 4.959 4.320 -0.004 0.000 0.287 317 A C -0.628 177.101 177.584 0.241 0.000 1.181 317 A CA -0.202 52.042 52.037 0.344 0.000 0.831 317 A CB 0.210 19.429 19.000 0.365 0.000 1.102 317 A HN 1.872 nan 8.150 nan 0.000 0.513 318 L N 3.599 124.961 121.223 0.233 0.000 2.365 318 L HA 0.737 5.075 4.340 -0.004 0.000 0.273 318 L C -1.078 175.888 176.870 0.160 0.000 1.000 318 L CA -0.311 54.665 54.840 0.227 0.000 0.819 318 L CB 2.185 44.408 42.059 0.273 0.000 1.284 318 L HN 0.381 nan 8.230 nan 0.000 0.418 319 V N 5.640 125.638 119.914 0.141 0.000 2.483 319 V HA 0.490 4.607 4.120 -0.004 0.000 0.297 319 V C -0.723 175.431 176.094 0.101 0.000 1.027 319 V CA -0.565 61.797 62.300 0.102 0.000 0.855 319 V CB 1.884 33.747 31.823 0.067 0.000 0.995 319 V HN 0.510 nan 8.190 nan 0.000 0.424 320 V N 4.030 123.996 119.914 0.087 0.000 2.276 320 V HA 0.326 4.443 4.120 -0.004 0.000 0.268 320 V C 0.036 176.163 176.094 0.055 0.000 1.032 320 V CA -0.639 61.706 62.300 0.074 0.000 0.810 320 V CB 1.294 33.159 31.823 0.070 0.000 1.060 320 V HN 0.928 nan 8.190 nan 0.000 0.446 321 E N 3.381 123.620 120.200 0.065 0.000 2.299 321 E HA 0.314 4.662 4.350 -0.004 0.000 0.272 321 E C -0.751 175.867 176.600 0.030 0.000 1.043 321 E CA 0.198 56.638 56.400 0.067 0.000 0.895 321 E CB 1.079 30.850 29.700 0.118 0.000 1.011 321 E HN 0.411 nan 8.360 nan 0.000 0.432 322 V N 6.513 126.435 119.914 0.012 0.000 2.349 322 V HA 0.101 4.219 4.120 -0.004 0.000 0.284 322 V C 0.846 176.909 176.094 -0.051 0.000 1.014 322 V CA -0.540 61.756 62.300 -0.007 0.000 0.826 322 V CB 1.448 33.286 31.823 0.025 0.000 1.009 322 V HN 0.694 nan 8.190 nan 0.000 0.431 323 V N 2.594 122.423 119.914 -0.142 0.000 2.488 323 V HA 0.006 4.124 4.120 -0.004 0.000 0.246 323 V C 1.254 177.256 176.094 -0.153 0.000 1.046 323 V CA 0.965 63.098 62.300 -0.279 0.000 1.053 323 V CB -0.208 31.330 31.823 -0.475 0.000 0.679 323 V HN 0.814 nan 8.190 nan 0.000 0.458 324 E N 0.861 121.006 120.200 -0.093 0.000 2.480 324 E HA -0.065 4.282 4.350 -0.004 0.000 0.258 324 E C 1.114 177.695 176.600 -0.032 0.000 0.984 324 E CA 0.237 56.600 56.400 -0.061 0.000 0.930 324 E CB 0.668 30.333 29.700 -0.057 0.000 0.936 324 E HN 0.509 nan 8.360 nan 0.000 0.466 325 E N 1.914 122.093 120.200 -0.034 0.000 2.085 325 E HA -0.173 4.174 4.350 -0.004 0.000 0.194 325 E C 0.672 177.223 176.600 -0.081 0.000 0.994 325 E CA 0.711 57.098 56.400 -0.022 0.000 0.801 325 E CB 0.156 29.844 29.700 -0.021 0.000 0.743 325 E HN 0.281 nan 8.360 nan 0.000 0.453 326 N N 0.334 118.959 118.700 -0.125 0.000 2.437 326 N HA -0.032 4.705 4.740 -0.004 0.000 0.243 326 N C -0.088 175.286 175.510 -0.227 0.000 1.041 326 N CA -0.088 52.815 53.050 -0.245 0.000 0.940 326 N CB 0.496 38.894 38.487 -0.148 0.000 1.133 326 N HN 0.090 nan 8.380 nan 0.000 0.506 327 Y N 1.339 121.554 120.300 -0.141 0.000 2.578 327 Y HA 0.232 4.780 4.550 -0.004 0.000 0.297 327 Y C 0.389 176.144 175.900 -0.242 0.000 1.176 327 Y CA -0.360 57.637 58.100 -0.171 0.000 1.315 327 Y CB -0.857 37.518 38.460 -0.141 0.000 1.031 327 Y HN 0.374 nan 8.280 nan 0.000 0.524 328 H N 2.900 121.911 119.070 -0.099 0.000 3.026 328 H HA 0.010 4.564 4.556 -0.004 0.000 0.289 328 H C 0.337 175.114 175.328 -0.920 0.000 1.022 328 H CA 0.986 56.813 56.048 -0.368 0.000 1.477 328 H CB 0.350 29.964 29.762 -0.247 0.000 1.510 328 H HN 0.353 nan 8.280 nan 0.000 0.535 329 D N 0.829 120.386 120.400 -1.404 0.000 2.911 329 D HA -0.177 4.461 4.640 -0.004 0.000 0.227 329 D C -0.163 175.916 176.300 -0.368 0.000 1.164 329 D CA 0.897 54.341 54.000 -0.926 0.000 0.782 329 D CB -0.716 39.392 40.800 -1.154 0.000 1.094 329 D HN 0.751 nan 8.370 nan 0.000 0.425 330 A N -0.156 122.529 122.820 -0.226 0.000 2.279 330 A HA 0.706 5.023 4.320 -0.004 0.000 0.303 330 A C -2.185 175.370 177.584 -0.048 0.000 1.108 330 A CA -1.031 50.941 52.037 -0.109 0.000 0.830 330 A CB 0.722 19.685 19.000 -0.061 0.000 1.106 330 A HN 0.087 nan 8.150 nan 0.000 0.493 331 P HA 0.370 nan 4.420 nan 0.000 0.275 331 P C -0.956 176.342 177.300 -0.003 0.000 1.228 331 P CA 0.066 63.157 63.100 -0.014 0.000 0.786 331 P CB 0.498 32.188 31.700 -0.017 0.000 0.927 332 I N 2.588 123.164 120.570 0.010 0.000 2.312 332 I HA 0.069 4.236 4.170 -0.004 0.000 0.290 332 I C 1.452 177.580 176.117 0.019 0.000 1.008 332 I CA -0.530 60.779 61.300 0.016 0.000 1.226 332 I CB 1.607 39.622 38.000 0.024 0.000 1.371 332 I HN 0.201 nan 8.210 nan 0.000 0.468 333 V N 3.086 123.018 119.914 0.030 0.000 3.235 333 V HA 0.499 4.617 4.120 -0.004 0.000 0.259 333 V C 0.699 176.858 176.094 0.107 0.000 1.133 333 V CA 0.704 63.041 62.300 0.061 0.000 1.128 333 V CB -0.274 31.586 31.823 0.062 0.000 0.757 333 V HN 0.818 nan 8.190 nan 0.000 0.469 334 G N -0.613 108.235 108.800 0.080 0.000 2.489 334 G HA2 0.606 4.564 3.960 -0.004 0.000 0.291 334 G HA3 0.606 4.564 3.960 -0.004 0.000 0.291 334 G C -1.789 173.080 174.900 -0.051 0.000 1.487 334 G CA -0.710 44.417 45.100 0.045 0.000 0.795 334 G HN 0.194 nan 8.290 nan 0.000 0.513 335 I N 0.371 120.768 120.570 -0.287 0.000 2.582 335 I HA 0.684 4.852 4.170 -0.004 0.000 0.292 335 I C 0.064 176.059 176.117 -0.202 0.000 1.066 335 I CA -0.994 60.199 61.300 -0.179 0.000 1.053 335 I CB 2.309 40.192 38.000 -0.195 0.000 1.241 335 I HN 0.810 nan 8.210 nan 0.000 0.421 336 A N 5.690 128.505 122.820 -0.008 0.000 2.386 336 A HA 0.900 5.217 4.320 -0.004 0.000 0.311 336 A C -1.292 176.340 177.584 0.079 0.000 1.068 336 A CA -0.541 51.519 52.037 0.040 0.000 0.743 336 A CB 1.834 20.868 19.000 0.056 0.000 1.258 336 A HN 0.399 nan 8.150 nan 0.000 0.429 337 V N 2.152 122.127 119.914 0.103 0.000 2.577 337 V HA 0.560 4.677 4.120 -0.004 0.000 0.303 337 V C -0.776 175.396 176.094 0.130 0.000 1.042 337 V CA -0.510 61.860 62.300 0.117 0.000 0.872 337 V CB 1.763 33.606 31.823 0.034 0.000 0.998 337 V HN 0.714 nan 8.190 nan 0.000 0.423 338 V N 5.333 125.238 119.914 -0.014 0.000 2.531 338 V HA 0.686 4.804 4.120 -0.004 0.000 0.301 338 V C -0.473 175.247 176.094 -0.623 0.000 1.034 338 V CA -0.453 61.697 62.300 -0.250 0.000 0.865 338 V CB 1.907 33.546 31.823 -0.307 0.000 0.995 338 V HN 1.140 nan 8.190 nan 0.000 0.424 339 N N 2.132 120.435 118.700 -0.662 0.000 3.316 339 N HA 0.268 5.006 4.740 -0.004 0.000 0.300 339 N C 0.756 175.916 175.510 -0.584 0.000 1.567 339 N CA -0.379 52.169 53.050 -0.837 0.000 0.821 339 N CB 0.582 38.904 38.487 -0.275 0.000 1.748 339 N HN 0.515 nan 8.380 nan 0.000 0.603 340 E N -1.086 118.929 120.200 -0.307 0.000 2.171 340 E HA -0.294 4.054 4.350 -0.004 0.000 0.197 340 E C 0.388 176.896 176.600 -0.152 0.000 0.997 340 E CA 1.490 57.804 56.400 -0.143 0.000 0.810 340 E CB -0.580 29.020 29.700 -0.166 0.000 0.738 340 E HN 0.560 nan 8.360 nan 0.000 0.467 341 H N 0.778 119.886 119.070 0.064 0.000 2.529 341 H HA 0.308 4.861 4.556 -0.005 0.000 0.277 341 H C 1.268 176.635 175.328 0.065 0.000 0.999 341 H CA 0.980 57.093 56.048 0.108 0.000 1.256 341 H CB 0.739 30.609 29.762 0.179 0.000 1.402 341 H HN 0.415 nan 8.280 nan 0.000 0.566 342 G N 0.043 108.871 108.800 0.047 0.000 2.339 342 G HA2 0.089 4.046 3.960 -0.004 0.000 0.275 342 G HA3 0.089 4.046 3.960 -0.004 0.000 0.275 342 G C -1.375 173.284 174.900 -0.401 0.000 1.323 342 G CA -1.153 43.806 45.100 -0.235 0.000 0.927 342 G HN 0.126 nan 8.290 nan 0.000 0.486 343 R N -0.513 119.625 120.500 -0.603 0.000 2.445 343 R HA 0.709 5.046 4.340 -0.004 0.000 0.308 343 R C -1.402 174.548 176.300 -0.583 0.000 0.961 343 R CA -0.429 55.441 56.100 -0.383 0.000 0.862 343 R CB 1.440 31.665 30.300 -0.125 0.000 1.144 343 R HN 0.310 nan 8.270 nan 0.000 0.447 344 F N 1.722 121.691 119.950 0.032 0.000 2.588 344 F HA 0.487 5.015 4.527 0.001 0.000 0.314 344 F C -0.600 175.234 175.800 0.058 0.000 1.069 344 F CA -1.148 56.895 58.000 0.073 0.000 0.931 344 F CB 1.521 40.510 39.000 -0.017 0.000 1.260 344 F HN 0.341 nan 8.300 nan 0.000 0.465 345 F N 3.338 123.380 119.950 0.154 0.000 2.507 345 F HA 0.815 5.340 4.527 -0.004 0.000 0.325 345 F C -1.868 173.946 175.800 0.025 0.000 1.116 345 F CA -0.930 57.072 58.000 0.003 0.000 0.930 345 F CB 1.125 40.075 39.000 -0.083 0.000 1.146 345 F HN 0.331 nan 8.300 nan 0.000 0.447 346 L N 6.141 126.808 121.223 -0.927 0.000 2.386 346 L HA 0.570 4.908 4.340 -0.004 0.000 0.271 346 L C -0.409 175.922 176.870 -0.899 0.000 0.993 346 L CA -1.050 53.362 54.840 -0.712 0.000 0.819 346 L CB 2.287 43.995 42.059 -0.584 0.000 1.294 346 L HN 0.576 nan 8.230 nan 0.000 0.414 347 R N 3.295 123.499 120.500 -0.492 0.000 2.438 347 R HA 0.150 4.488 4.340 -0.004 0.000 0.287 347 R C -1.513 174.636 176.300 -0.252 0.000 1.077 347 R CA -1.456 54.473 56.100 -0.285 0.000 1.034 347 R CB 0.801 31.056 30.300 -0.075 0.000 0.993 347 R HN 0.390 nan 8.270 nan 0.000 0.459 348 P HA -0.256 nan 4.420 nan 0.000 0.215 348 P C 0.796 178.048 177.300 -0.080 0.000 1.157 348 P CA 1.512 64.542 63.100 -0.117 0.000 0.868 348 P CB 0.130 31.800 31.700 -0.050 0.000 0.788 349 E N -0.303 119.866 120.200 -0.052 0.000 2.333 349 E HA -0.115 4.233 4.350 -0.004 0.000 0.198 349 E C 1.344 177.916 176.600 -0.047 0.000 1.007 349 E CA 1.344 57.726 56.400 -0.030 0.000 0.845 349 E CB -1.406 28.287 29.700 -0.013 0.000 0.766 349 E HN 0.209 nan 8.360 nan 0.000 0.507 350 T N 1.077 115.578 114.554 -0.089 0.000 2.898 350 T HA 0.224 4.572 4.350 -0.004 0.000 0.241 350 T C 2.027 176.638 174.700 -0.148 0.000 1.024 350 T CA 1.307 63.343 62.100 -0.107 0.000 1.174 350 T CB -0.313 68.478 68.868 -0.129 0.000 0.873 350 T HN 0.367 nan 8.240 nan 0.000 0.422 351 A N 1.557 124.213 122.820 -0.273 0.000 1.883 351 A HA 0.017 4.334 4.320 -0.004 0.000 0.217 351 A C 2.171 179.700 177.584 -0.090 0.000 1.186 351 A CA 1.308 53.074 52.037 -0.452 0.000 0.624 351 A CB -1.018 17.395 19.000 -0.978 0.000 0.822 351 A HN 0.480 nan 8.150 nan 0.000 0.444 352 L N -1.150 120.071 121.223 -0.003 0.000 2.551 352 L HA -0.044 4.293 4.340 -0.004 0.000 0.228 352 L C 2.470 179.390 176.870 0.084 0.000 1.153 352 L CA 0.606 55.517 54.840 0.119 0.000 0.851 352 L CB -0.315 41.794 42.059 0.083 0.000 0.959 352 L HN 0.469 nan 8.230 nan 0.000 0.451 353 A N -1.899 120.945 122.820 0.040 0.000 2.252 353 A HA -0.010 4.308 4.320 -0.004 0.000 0.213 353 A C 0.787 178.396 177.584 0.040 0.000 1.188 353 A CA -0.154 51.902 52.037 0.033 0.000 0.863 353 A CB 0.022 19.028 19.000 0.009 0.000 0.893 353 A HN 0.209 nan 8.150 nan 0.000 0.495 354 D N 0.497 120.929 120.400 0.054 0.000 2.339 354 D HA 0.191 4.829 4.640 -0.004 0.000 0.256 354 D C -1.794 174.569 176.300 0.106 0.000 1.214 354 D CA -1.560 52.478 54.000 0.064 0.000 0.877 354 D CB 1.396 42.224 40.800 0.047 0.000 1.111 354 D HN -0.015 nan 8.370 nan 0.000 0.478 355 P HA -0.168 nan 4.420 nan 0.000 0.216 355 P C 1.018 178.364 177.300 0.077 0.000 1.153 355 P CA 1.298 64.435 63.100 0.062 0.000 0.858 355 P CB 0.418 32.141 31.700 0.038 0.000 0.789 356 Q N -1.894 117.956 119.800 0.082 0.000 2.079 356 Q HA -0.127 4.210 4.340 -0.004 0.000 0.200 356 Q C 1.960 178.046 176.000 0.145 0.000 0.974 356 Q CA 1.367 57.222 55.803 0.088 0.000 0.840 356 Q CB -1.364 27.407 28.738 0.056 0.000 0.898 356 Q HN 0.239 nan 8.270 nan 0.000 0.430 357 F N 0.000 119.964 119.950 0.022 0.000 2.113 357 F HA -0.153 4.371 4.527 -0.005 0.000 0.297 357 F C 1.867 177.761 175.800 0.156 0.000 1.103 357 F CA 0.833 58.871 58.000 0.064 0.000 1.248 357 F CB -0.211 38.782 39.000 -0.012 0.000 0.999 357 F HN -0.139 nan 8.300 nan 0.000 0.475 358 V N 0.378 120.373 119.914 0.136 0.000 2.407 358 V HA -0.314 3.804 4.120 -0.004 0.000 0.248 358 V C 2.687 178.763 176.094 -0.030 0.000 1.055 358 V CA 1.764 64.082 62.300 0.030 0.000 1.049 358 V CB -1.532 30.332 31.823 0.069 0.000 0.662 358 V HN 0.465 nan 8.190 nan 0.000 0.455 359 A N -1.062 121.767 122.820 0.015 0.000 1.930 359 A HA -0.262 4.056 4.320 -0.004 0.000 0.217 359 A C 1.942 179.522 177.584 -0.008 0.000 1.175 359 A CA 1.746 53.785 52.037 0.002 0.000 0.627 359 A CB -0.843 18.175 19.000 0.031 0.000 0.815 359 A HN 0.736 nan 8.150 nan 0.000 0.443 360 W N 0.738 121.924 121.300 -0.189 0.000 2.358 360 W HA -0.156 4.501 4.660 -0.004 0.000 0.303 360 W C 1.713 178.068 176.519 -0.273 0.000 1.208 360 W CA 1.848 59.060 57.345 -0.222 0.000 1.274 360 W CB -0.360 28.935 29.460 -0.274 0.000 1.138 360 W HN 0.247 nan 8.180 nan 0.000 0.515 361 L N 0.256 121.285 121.223 -0.324 0.000 2.042 361 L HA -0.139 4.198 4.340 -0.004 0.000 0.210 361 L C 2.478 179.115 176.870 -0.388 0.000 1.076 361 L CA 1.628 56.184 54.840 -0.473 0.000 0.749 361 L CB -1.392 40.477 42.059 -0.318 0.000 0.893 361 L HN 0.251 nan 8.230 nan 0.000 0.432 362 G N -1.834 106.813 108.800 -0.255 0.000 2.985 362 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.209 362 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.209 362 G C 0.199 174.983 174.900 -0.193 0.000 1.165 362 G CA -0.201 44.780 45.100 -0.198 0.000 0.776 362 G HN 0.155 nan 8.290 nan 0.000 0.541 363 D N 0.732 120.985 120.400 -0.246 0.000 2.339 363 D HA 0.078 4.716 4.640 -0.004 0.000 0.241 363 D C 1.111 177.274 176.300 -0.227 0.000 1.183 363 D CA -0.345 53.536 54.000 -0.198 0.000 0.859 363 D CB 1.101 41.798 40.800 -0.171 0.000 1.067 363 D HN 0.321 nan 8.370 nan 0.000 0.484 364 E N 1.808 121.913 120.200 -0.158 0.000 2.333 364 E HA -0.164 4.184 4.350 -0.004 0.000 0.198 364 E C 1.291 177.818 176.600 -0.122 0.000 1.007 364 E CA 1.077 57.392 56.400 -0.141 0.000 0.845 364 E CB 0.321 29.961 29.700 -0.100 0.000 0.766 364 E HN 0.560 nan 8.360 nan 0.000 0.507 365 T N -1.722 112.768 114.554 -0.107 0.000 3.081 365 T HA 0.075 4.422 4.350 -0.004 0.000 0.255 365 T C 0.623 175.279 174.700 -0.075 0.000 1.113 365 T CA -0.165 61.893 62.100 -0.069 0.000 1.082 365 T CB 0.199 69.044 68.868 -0.038 0.000 0.939 365 T HN -0.166 nan 8.240 nan 0.000 0.506 366 K N 2.841 123.146 120.400 -0.158 0.000 2.268 366 K HA 0.350 4.668 4.320 -0.004 0.000 0.276 366 K C -0.307 176.147 176.600 -0.244 0.000 1.080 366 K CA -0.378 55.794 56.287 -0.191 0.000 0.910 366 K CB 1.090 33.315 32.500 -0.460 0.000 1.163 366 K HN 0.201 nan 8.250 nan 0.000 0.465 367 K N 2.551 122.901 120.400 -0.085 0.000 2.298 367 K HA 0.245 4.563 4.320 -0.004 0.000 0.280 367 K C -0.087 176.505 176.600 -0.014 0.000 1.032 367 K CA -0.517 55.737 56.287 -0.055 0.000 0.958 367 K CB 0.692 33.198 32.500 0.010 0.000 0.978 367 K HN 0.252 nan 8.250 nan 0.000 0.472 368 K N 0.541 120.918 120.400 -0.037 0.000 2.371 368 K HA 0.374 4.691 4.320 -0.004 0.000 0.251 368 K C -0.792 175.872 176.600 0.107 0.000 0.934 368 K CA -0.424 55.885 56.287 0.037 0.000 0.798 368 K CB 2.013 34.464 32.500 -0.082 0.000 1.204 368 K HN 0.309 nan 8.250 nan 0.000 0.427 369 S N 2.876 118.696 115.700 0.200 0.000 2.449 369 S HA 0.642 5.109 4.470 -0.004 0.000 0.310 369 S C -0.613 174.117 174.600 0.217 0.000 1.096 369 S CA -0.786 57.575 58.200 0.269 0.000 1.095 369 S CB 0.415 63.816 63.200 0.334 0.000 1.007 369 S HN 0.463 nan 8.310 nan 0.000 0.474 370 M N 1.920 121.602 119.600 0.137 0.000 2.846 370 M HA 0.587 5.065 4.480 -0.004 0.000 0.282 370 M C -1.601 174.732 176.300 0.055 0.000 1.266 370 M CA -0.759 54.598 55.300 0.095 0.000 0.766 370 M CB 1.615 34.236 32.600 0.035 0.000 1.739 370 M HN 0.596 nan 8.290 nan 0.000 0.442 371 F N 1.645 121.554 119.950 -0.068 0.000 2.499 371 F HA 0.356 4.881 4.527 -0.003 0.000 0.333 371 F C -0.475 175.275 175.800 -0.084 0.000 1.138 371 F CA -0.150 57.791 58.000 -0.099 0.000 0.945 371 F CB 0.839 39.799 39.000 -0.067 0.000 1.181 371 F HN 0.715 nan 8.300 nan 0.000 0.435 372 D N 3.404 123.522 120.400 -0.470 0.000 2.848 372 D HA -0.212 4.426 4.640 -0.004 0.000 0.245 372 D C 0.965 177.166 176.300 -0.164 0.000 1.122 372 D CA 1.008 54.831 54.000 -0.295 0.000 0.769 372 D CB -0.703 40.025 40.800 -0.120 0.000 1.025 372 D HN 0.620 nan 8.370 nan 0.000 0.423 373 S N 0.633 116.227 115.700 -0.177 0.000 2.423 373 S HA -0.224 4.244 4.470 -0.004 0.000 0.231 373 S C 1.877 176.372 174.600 -0.173 0.000 1.014 373 S CA 1.379 59.494 58.200 -0.142 0.000 0.965 373 S CB -0.001 63.120 63.200 -0.132 0.000 0.785 373 S HN 0.542 nan 8.310 nan 0.000 0.495 374 K N 1.817 122.104 120.400 -0.188 0.000 2.063 374 K HA -0.134 4.183 4.320 -0.004 0.000 0.208 374 K C 2.520 178.869 176.600 -0.418 0.000 1.048 374 K CA 1.351 57.513 56.287 -0.208 0.000 0.928 374 K CB -0.254 32.174 32.500 -0.120 0.000 0.713 374 K HN 0.466 nan 8.250 nan 0.000 0.442 375 R N 0.105 120.291 120.500 -0.523 0.000 2.083 375 R HA -0.154 4.184 4.340 -0.004 0.000 0.237 375 R C 2.103 178.072 176.300 -0.553 0.000 1.137 375 R CA 1.613 57.161 56.100 -0.919 0.000 0.951 375 R CB -0.400 29.652 30.300 -0.413 0.000 0.851 375 R HN 0.289 nan 8.270 nan 0.000 0.434 376 A N 0.709 123.363 122.820 -0.277 0.000 1.898 376 A HA -0.029 4.289 4.320 -0.004 0.000 0.216 376 A C 2.403 179.893 177.584 -0.157 0.000 1.181 376 A CA 1.503 53.448 52.037 -0.154 0.000 0.620 376 A CB -0.814 18.138 19.000 -0.080 0.000 0.819 376 A HN 0.563 nan 8.150 nan 0.000 0.442 377 A N -0.472 122.238 122.820 -0.183 0.000 1.883 377 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 377 A C 2.243 179.725 177.584 -0.169 0.000 1.186 377 A CA 2.005 53.942 52.037 -0.166 0.000 0.624 377 A CB -0.979 17.928 19.000 -0.156 0.000 0.822 377 A HN 0.411 nan 8.150 nan 0.000 0.444 378 V N -0.279 119.528 119.914 -0.178 0.000 2.358 378 V HA -0.190 3.927 4.120 -0.004 0.000 0.246 378 V C 3.053 179.232 176.094 0.141 0.000 1.047 378 V CA 1.777 64.064 62.300 -0.022 0.000 1.035 378 V CB -1.278 30.599 31.823 0.091 0.000 0.658 378 V HN 0.618 nan 8.190 nan 0.000 0.452 379 A N -0.127 122.717 122.820 0.039 0.000 1.940 379 A HA -0.189 4.128 4.320 -0.004 0.000 0.219 379 A C 2.222 179.873 177.584 0.111 0.000 1.176 379 A CA 1.925 54.034 52.037 0.120 0.000 0.631 379 A CB -0.549 18.462 19.000 0.018 0.000 0.814 379 A HN 0.515 nan 8.150 nan 0.000 0.446 380 L N -1.056 120.170 121.223 0.004 0.000 2.109 380 L HA -0.156 4.182 4.340 -0.004 0.000 0.207 380 L C 2.548 179.364 176.870 -0.090 0.000 1.086 380 L CA 1.463 56.288 54.840 -0.024 0.000 0.760 380 L CB -0.403 41.620 42.059 -0.059 0.000 0.910 380 L HN 0.338 nan 8.230 nan 0.000 0.437 381 K N -0.538 119.714 120.400 -0.247 0.000 2.063 381 K HA -0.222 4.096 4.320 -0.004 0.000 0.208 381 K C 1.857 178.159 176.600 -0.496 0.000 1.048 381 K CA 1.849 57.753 56.287 -0.638 0.000 0.928 381 K CB -0.280 31.414 32.500 -1.343 0.000 0.713 381 K HN 0.278 nan 8.250 nan 0.000 0.442 382 W N 1.222 122.419 121.300 -0.171 0.000 2.525 382 W HA -0.080 4.578 4.660 -0.004 0.000 0.259 382 W C 1.346 177.908 176.519 0.071 0.000 1.253 382 W CA 0.671 58.105 57.345 0.148 0.000 1.262 382 W CB 0.200 29.773 29.460 0.187 0.000 1.122 382 W HN -0.039 nan 8.180 nan 0.000 0.607 383 K N -0.406 120.107 120.400 0.189 0.000 2.397 383 K HA 0.253 4.571 4.320 -0.004 0.000 0.202 383 K C 1.264 177.898 176.600 0.056 0.000 1.022 383 K CA 0.481 56.841 56.287 0.121 0.000 1.141 383 K CB 0.471 33.026 32.500 0.091 0.000 0.857 383 K HN 0.018 nan 8.250 nan 0.000 0.514 384 G N 1.994 110.801 108.800 0.012 0.000 2.179 384 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.257 384 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.257 384 G C -0.010 174.865 174.900 -0.042 0.000 1.010 384 G CA 0.109 45.198 45.100 -0.019 0.000 0.736 384 G HN 0.280 nan 8.290 nan 0.000 0.513 385 I N 0.033 120.565 120.570 -0.063 0.000 2.433 385 I HA 0.403 4.570 4.170 -0.004 0.000 0.292 385 I C 0.244 176.295 176.117 -0.110 0.000 1.001 385 I CA -0.789 60.474 61.300 -0.061 0.000 1.119 385 I CB 1.942 39.929 38.000 -0.021 0.000 1.289 385 I HN 0.150 nan 8.210 nan 0.000 0.438 386 E N 5.702 125.836 120.200 -0.110 0.000 2.197 386 E HA 0.374 4.722 4.350 -0.004 0.000 0.281 386 E C -1.527 174.986 176.600 -0.145 0.000 0.995 386 E CA -0.867 55.453 56.400 -0.134 0.000 0.808 386 E CB 1.750 31.379 29.700 -0.118 0.000 1.093 386 E HN 0.350 nan 8.360 nan 0.000 0.394 387 L N 5.689 126.819 121.223 -0.155 0.000 2.287 387 L HA 0.432 4.770 4.340 -0.004 0.000 0.287 387 L C -1.453 175.310 176.870 -0.178 0.000 1.022 387 L CA -0.200 54.534 54.840 -0.176 0.000 0.814 387 L CB 0.739 42.705 42.059 -0.155 0.000 1.217 387 L HN 0.664 nan 8.230 nan 0.000 0.420 388 C N 2.211 121.382 119.300 -0.215 0.000 3.044 388 C HA 0.823 5.281 4.460 -0.004 0.000 0.315 388 C C 1.095 175.948 174.990 -0.229 0.000 1.320 388 C CA -0.085 58.818 59.018 -0.191 0.000 1.582 388 C CB 1.374 29.011 27.740 -0.171 0.000 2.039 388 C HN 1.093 nan 8.230 nan 0.000 0.466 389 G N 0.278 108.972 108.800 -0.177 0.000 2.148 389 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.254 389 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.254 389 G C -0.096 174.722 174.900 -0.137 0.000 0.981 389 G CA 0.314 45.310 45.100 -0.172 0.000 0.670 389 G HN 0.897 nan 8.290 nan 0.000 0.528 390 V N 2.066 121.909 119.914 -0.120 0.000 2.421 390 V HA 0.378 4.496 4.120 -0.004 0.000 0.271 390 V C 1.563 177.636 176.094 -0.035 0.000 1.031 390 V CA 1.053 63.307 62.300 -0.077 0.000 1.032 390 V CB 1.043 32.813 31.823 -0.088 0.000 1.009 390 V HN 0.816 nan 8.190 nan 0.000 0.477 391 S N 4.037 119.747 115.700 0.016 0.000 2.524 391 S HA 0.277 4.745 4.470 -0.004 0.000 0.215 391 S C -0.115 174.577 174.600 0.154 0.000 0.986 391 S CA -0.143 58.090 58.200 0.055 0.000 0.911 391 S CB 0.143 63.372 63.200 0.049 0.000 0.805 391 S HN 0.562 nan 8.310 nan 0.000 0.501 392 F N 1.730 121.659 119.950 -0.034 0.000 2.605 392 F HA 0.515 5.040 4.527 -0.004 0.000 0.320 392 F C -2.137 173.637 175.800 -0.044 0.000 1.159 392 F CA -0.970 57.011 58.000 -0.032 0.000 0.999 392 F CB 1.702 40.687 39.000 -0.026 0.000 1.258 392 F HN -0.030 nan 8.300 nan 0.000 0.464 393 D N 6.281 126.208 120.400 -0.788 0.000 2.453 393 D HA 0.154 4.792 4.640 -0.004 0.000 0.238 393 D C 0.638 176.345 176.300 -0.990 0.000 1.088 393 D CA -0.297 53.307 54.000 -0.660 0.000 0.854 393 D CB 1.716 42.275 40.800 -0.402 0.000 1.076 393 D HN 0.693 nan 8.370 nan 0.000 0.533 394 L N 5.159 125.874 121.223 -0.846 0.000 2.127 394 L HA -0.117 4.221 4.340 -0.004 0.000 0.211 394 L C 1.846 178.440 176.870 -0.459 0.000 1.089 394 L CA 1.482 55.957 54.840 -0.609 0.000 0.757 394 L CB -0.550 41.447 42.059 -0.103 0.000 0.899 394 L HN 0.534 nan 8.230 nan 0.000 0.434 395 L N -0.949 119.819 121.223 -0.757 0.000 2.017 395 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 395 L C 2.252 178.927 176.870 -0.325 0.000 1.073 395 L CA 1.863 56.213 54.840 -0.817 0.000 0.745 395 L CB -0.631 40.660 42.059 -1.280 0.000 0.894 395 L HN 0.273 nan 8.230 nan 0.000 0.432 396 L N -0.519 120.515 121.223 -0.315 0.000 2.093 396 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 396 L C 2.691 179.561 176.870 -0.001 0.000 1.085 396 L CA 1.026 55.803 54.840 -0.105 0.000 0.755 396 L CB -1.028 40.945 42.059 -0.144 0.000 0.904 396 L HN 0.412 nan 8.230 nan 0.000 0.435 397 A N 0.310 123.062 122.820 -0.114 0.000 1.877 397 A HA -0.166 4.152 4.320 -0.004 0.000 0.216 397 A C 2.565 180.308 177.584 0.265 0.000 1.186 397 A CA 1.774 53.858 52.037 0.079 0.000 0.620 397 A CB -0.734 18.308 19.000 0.070 0.000 0.822 397 A HN 0.380 nan 8.150 nan 0.000 0.443 398 A N -1.518 121.459 122.820 0.261 0.000 1.902 398 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 398 A C 2.151 179.902 177.584 0.278 0.000 1.181 398 A CA 1.769 54.044 52.037 0.397 0.000 0.623 398 A CB -0.865 18.345 19.000 0.349 0.000 0.818 398 A HN 0.759 nan 8.150 nan 0.000 0.443 399 Y N 0.668 121.016 120.300 0.079 0.000 2.128 399 Y HA -0.185 4.362 4.550 -0.005 0.000 0.284 399 Y C 1.910 177.848 175.900 0.064 0.000 1.154 399 Y CA 1.862 59.995 58.100 0.056 0.000 1.149 399 Y CB -0.389 38.074 38.460 0.004 0.000 0.976 399 Y HN 0.222 nan 8.280 nan 0.000 0.505 400 L N -0.722 120.488 121.223 -0.023 0.000 2.093 400 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 400 L C 2.457 179.287 176.870 -0.067 0.000 1.085 400 L CA 0.966 55.728 54.840 -0.130 0.000 0.755 400 L CB -0.580 41.472 42.059 -0.011 0.000 0.904 400 L HN 0.271 nan 8.230 nan 0.000 0.435 401 L N -0.837 120.410 121.223 0.040 0.000 2.093 401 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 401 L C 0.264 177.197 176.870 0.105 0.000 1.085 401 L CA 0.913 55.786 54.840 0.056 0.000 0.755 401 L CB -0.044 42.051 42.059 0.061 0.000 0.904 401 L HN 0.261 nan 8.230 nan 0.000 0.435 402 D N -2.389 118.063 120.400 0.087 0.000 2.362 402 D HA 0.129 4.767 4.640 -0.004 0.000 0.228 402 D C -2.131 174.220 176.300 0.084 0.000 1.326 402 D CA -1.103 52.975 54.000 0.130 0.000 0.927 402 D CB 1.124 41.994 40.800 0.116 0.000 1.501 402 D HN -0.259 nan 8.370 nan 0.000 0.519 403 P HA -0.080 nan 4.420 nan 0.000 0.217 403 P C 1.192 178.574 177.300 0.136 0.000 1.148 403 P CA 1.349 64.465 63.100 0.025 0.000 0.828 403 P CB 0.320 31.947 31.700 -0.122 0.000 0.783 404 A N -0.528 122.357 122.820 0.109 0.000 2.067 404 A HA -0.206 4.112 4.320 -0.004 0.000 0.219 404 A C 2.197 179.844 177.584 0.106 0.000 1.158 404 A CA 1.147 53.247 52.037 0.105 0.000 0.661 404 A CB -1.017 18.041 19.000 0.096 0.000 0.801 404 A HN 0.114 nan 8.150 nan 0.000 0.452 405 Q N -1.114 118.755 119.800 0.115 0.000 2.226 405 Q HA -0.084 4.253 4.340 -0.004 0.000 0.204 405 Q C 1.446 177.523 176.000 0.127 0.000 0.975 405 Q CA 1.088 56.958 55.803 0.112 0.000 0.866 405 Q CB -0.504 28.308 28.738 0.124 0.000 0.915 405 Q HN 0.999 nan 8.270 nan 0.000 0.440 406 G N 0.701 109.592 108.800 0.151 0.000 2.198 406 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.260 406 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.260 406 G C 0.174 175.169 174.900 0.157 0.000 1.025 406 G CA 0.339 45.526 45.100 0.146 0.000 0.769 406 G HN 0.232 nan 8.290 nan 0.000 0.507 407 V N 1.226 121.253 119.914 0.189 0.000 2.509 407 V HA 0.281 4.398 4.120 -0.004 0.000 0.297 407 V C 1.101 177.345 176.094 0.250 0.000 1.014 407 V CA 1.517 63.950 62.300 0.222 0.000 1.127 407 V CB 0.937 32.921 31.823 0.268 0.000 0.925 407 V HN 0.679 nan 8.190 nan 0.000 0.480 408 D N 1.535 122.088 120.400 0.257 0.000 2.562 408 D HA 0.197 4.835 4.640 -0.004 0.000 0.246 408 D C -0.283 176.207 176.300 0.316 0.000 1.347 408 D CA -0.259 53.916 54.000 0.291 0.000 0.800 408 D CB 0.380 41.287 40.800 0.178 0.000 1.111 408 D HN 0.635 nan 8.370 nan 0.000 0.508 409 D N -1.706 118.800 120.400 0.177 0.000 2.622 409 D HA 0.069 4.707 4.640 -0.004 0.000 0.255 409 D C 0.824 176.714 176.300 -0.683 0.000 1.246 409 D CA -0.834 52.983 54.000 -0.306 0.000 0.795 409 D CB 1.207 41.954 40.800 -0.089 0.000 1.369 409 D HN -0.223 nan 8.370 nan 0.000 0.425 410 V N 0.895 120.184 119.914 -1.042 0.000 2.324 410 V HA -0.220 3.898 4.120 -0.004 0.000 0.250 410 V C 2.639 178.602 176.094 -0.217 0.000 1.060 410 V CA 2.887 64.776 62.300 -0.684 0.000 1.042 410 V CB -1.152 30.375 31.823 -0.494 0.000 0.650 410 V HN 0.799 nan 8.190 nan 0.000 0.450 411 A N -0.019 122.732 122.820 -0.115 0.000 1.908 411 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 411 A C 2.440 180.058 177.584 0.058 0.000 1.181 411 A CA 2.300 54.347 52.037 0.018 0.000 0.627 411 A CB -0.826 18.198 19.000 0.040 0.000 0.818 411 A HN 0.603 nan 8.150 nan 0.000 0.445 412 A N -0.339 122.510 122.820 0.048 0.000 1.902 412 A HA 0.179 4.497 4.320 -0.004 0.000 0.217 412 A C 2.493 180.172 177.584 0.159 0.000 1.181 412 A CA 2.077 54.177 52.037 0.104 0.000 0.623 412 A CB -0.946 18.124 19.000 0.116 0.000 0.818 412 A HN 1.056 nan 8.150 nan 0.000 0.443 413 A N -0.216 122.707 122.820 0.172 0.000 1.898 413 A HA 0.227 4.545 4.320 -0.004 0.000 0.216 413 A C 2.480 180.249 177.584 0.308 0.000 1.181 413 A CA 1.861 54.058 52.037 0.266 0.000 0.620 413 A CB -0.942 18.184 19.000 0.210 0.000 0.819 413 A HN 1.022 nan 8.150 nan 0.000 0.442 414 A N -0.346 122.585 122.820 0.185 0.000 1.933 414 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 414 A C 2.093 179.839 177.584 0.271 0.000 1.175 414 A CA 1.861 54.033 52.037 0.225 0.000 0.628 414 A CB -0.424 18.692 19.000 0.193 0.000 0.814 414 A HN 0.508 nan 8.150 nan 0.000 0.444 415 K N -0.903 119.621 120.400 0.207 0.000 2.280 415 K HA -0.045 4.273 4.320 -0.004 0.000 0.202 415 K C 1.891 178.578 176.600 0.145 0.000 1.047 415 K CA 1.194 57.578 56.287 0.161 0.000 0.942 415 K CB -0.234 32.336 32.500 0.117 0.000 0.739 415 K HN 0.538 nan 8.250 nan 0.000 0.457 416 M N 0.269 119.976 119.600 0.178 0.000 2.267 416 M HA -0.145 4.333 4.480 -0.004 0.000 0.263 416 M C 0.900 177.237 176.300 0.062 0.000 1.063 416 M CA 1.414 56.784 55.300 0.117 0.000 1.090 416 M CB 0.238 32.932 32.600 0.157 0.000 1.392 416 M HN -0.134 nan 8.290 nan 0.000 0.422 417 K N 0.392 120.870 120.400 0.131 0.000 2.593 417 K HA 0.136 4.454 4.320 -0.004 0.000 0.208 417 K C -0.056 176.626 176.600 0.137 0.000 1.051 417 K CA 0.088 56.434 56.287 0.098 0.000 1.111 417 K CB 0.684 33.266 32.500 0.137 0.000 0.849 417 K HN 0.210 nan 8.250 nan 0.000 0.479 418 Q N -0.968 118.906 119.800 0.123 0.000 2.480 418 Q HA -0.265 4.072 4.340 -0.004 0.000 0.265 418 Q C -0.690 175.394 176.000 0.140 0.000 1.072 418 Q CA 0.943 56.808 55.803 0.103 0.000 1.018 418 Q CB -2.977 25.798 28.738 0.061 0.000 1.433 418 Q HN 0.513 nan 8.270 nan 0.000 0.513 419 Y N 0.122 120.465 120.300 0.071 0.000 2.342 419 Y HA 0.339 4.890 4.550 0.001 0.000 0.338 419 Y C 0.776 176.713 175.900 0.061 0.000 0.965 419 Y CA -0.266 57.877 58.100 0.071 0.000 1.159 419 Y CB 0.889 39.407 38.460 0.097 0.000 1.157 419 Y HN 0.028 nan 8.280 nan 0.000 0.486 420 E N 3.681 123.819 120.200 -0.104 0.000 2.812 420 E HA 0.238 4.586 4.350 -0.004 0.000 0.211 420 E C 0.269 176.818 176.600 -0.085 0.000 0.986 420 E CA -0.137 56.254 56.400 -0.015 0.000 1.119 420 E CB 0.830 30.524 29.700 -0.010 0.000 1.046 420 E HN 0.657 nan 8.360 nan 0.000 0.474 421 A N 1.308 123.959 122.820 -0.282 0.000 2.648 421 A HA 0.285 4.602 4.320 -0.004 0.000 0.269 421 A C 0.018 177.648 177.584 0.078 0.000 1.392 421 A CA 0.053 51.993 52.037 -0.162 0.000 1.019 421 A CB 0.044 18.844 19.000 -0.333 0.000 1.009 421 A HN 0.111 nan 8.150 nan 0.000 0.565 422 V N -0.425 119.562 119.914 0.123 0.000 2.891 422 V HA 0.455 4.573 4.120 -0.004 0.000 0.304 422 V C -0.934 175.227 176.094 0.112 0.000 1.171 422 V CA -0.996 61.390 62.300 0.144 0.000 0.943 422 V CB 1.963 33.892 31.823 0.176 0.000 1.037 422 V HN 0.646 nan 8.190 nan 0.000 0.427 423 R N 5.246 125.824 120.500 0.130 0.000 2.500 423 R HA 0.542 4.879 4.340 -0.004 0.000 0.275 423 R C -2.549 173.804 176.300 0.088 0.000 1.051 423 R CA -1.627 54.512 56.100 0.065 0.000 1.088 423 R CB 0.965 31.247 30.300 -0.031 0.000 1.063 423 R HN 0.497 nan 8.270 nan 0.000 0.511 424 P HA -0.002 nan 4.420 nan 0.000 0.271 424 P C -0.255 177.029 177.300 -0.027 0.000 1.218 424 P CA -0.106 63.006 63.100 0.021 0.000 0.780 424 P CB 0.627 32.332 31.700 0.009 0.000 0.901 425 D N 1.224 121.652 120.400 0.047 0.000 2.123 425 D HA -0.187 4.451 4.640 -0.004 0.000 0.196 425 D C 1.569 177.865 176.300 -0.006 0.000 0.992 425 D CA 1.371 55.408 54.000 0.062 0.000 0.833 425 D CB -0.197 40.779 40.800 0.295 0.000 0.954 425 D HN 0.598 nan 8.370 nan 0.000 0.455 426 E N 0.423 120.648 120.200 0.041 0.000 2.118 426 E HA -0.173 4.174 4.350 -0.004 0.000 0.195 426 E C 1.920 178.500 176.600 -0.034 0.000 0.992 426 E CA 1.010 57.433 56.400 0.039 0.000 0.804 426 E CB 0.047 29.773 29.700 0.042 0.000 0.741 426 E HN 0.182 nan 8.360 nan 0.000 0.458 427 A N 0.183 122.948 122.820 -0.090 0.000 1.930 427 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 427 A C 2.283 179.743 177.584 -0.208 0.000 1.175 427 A CA 1.244 53.209 52.037 -0.119 0.000 0.627 427 A CB -0.234 18.701 19.000 -0.109 0.000 0.815 427 A HN 0.217 nan 8.150 nan 0.000 0.443 428 V N -1.971 117.706 119.914 -0.395 0.000 2.446 428 V HA -0.155 3.962 4.120 -0.004 0.000 0.244 428 V C 2.115 177.930 176.094 -0.465 0.000 1.039 428 V CA 1.456 63.400 62.300 -0.593 0.000 1.045 428 V CB -0.897 30.204 31.823 -1.202 0.000 0.681 428 V HN 0.703 nan 8.190 nan 0.000 0.459 429 Y N 0.390 120.627 120.300 -0.105 0.000 2.510 429 Y HA 0.489 5.037 4.550 -0.002 0.000 0.273 429 Y C 1.572 177.453 175.900 -0.031 0.000 1.119 429 Y CA 0.384 58.454 58.100 -0.049 0.000 1.286 429 Y CB 0.199 38.648 38.460 -0.020 0.000 1.061 429 Y HN 0.372 nan 8.280 nan 0.000 0.542 430 G N 1.637 110.485 108.800 0.080 0.000 2.796 430 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.571 430 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.571 430 G C -0.851 174.090 174.900 0.068 0.000 1.370 430 G CA -0.351 44.780 45.100 0.052 0.000 0.856 430 G HN 0.359 nan 8.290 nan 0.000 0.538 431 K N -0.497 119.930 120.400 0.045 0.000 2.395 431 K HA 0.865 5.183 4.320 -0.004 0.000 0.245 431 K C 1.047 177.665 176.600 0.030 0.000 1.017 431 K CA 0.061 56.373 56.287 0.042 0.000 0.852 431 K CB 1.715 34.236 32.500 0.035 0.000 1.311 431 K HN 2.617 nan 8.250 nan 0.000 0.452 432 G N 0.453 109.269 108.800 0.026 0.000 2.531 432 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.274 432 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.274 432 G C 0.772 175.680 174.900 0.014 0.000 1.159 432 G CA 0.650 45.761 45.100 0.018 0.000 0.969 432 G HN 1.063 nan 8.290 nan 0.000 0.554 433 A N -0.481 122.345 122.820 0.011 0.000 2.095 433 A HA 0.415 4.733 4.320 -0.004 0.000 0.212 433 A C 1.907 179.498 177.584 0.011 0.000 1.162 433 A CA 1.900 53.942 52.037 0.007 0.000 0.753 433 A CB -0.105 18.897 19.000 0.004 0.000 0.840 433 A HN 0.738 nan 8.150 nan 0.000 0.468 434 K N 0.450 120.859 120.400 0.015 0.000 2.611 434 K HA -0.010 4.308 4.320 -0.004 0.000 0.193 434 K C 0.698 177.316 176.600 0.029 0.000 1.026 434 K CA -0.097 56.201 56.287 0.018 0.000 1.063 434 K CB -0.280 32.230 32.500 0.016 0.000 0.839 434 K HN 0.377 nan 8.250 nan 0.000 0.505 435 R N 0.943 121.462 120.500 0.032 0.000 2.308 435 R HA 0.233 4.571 4.340 -0.004 0.000 0.325 435 R C -1.263 175.066 176.300 0.048 0.000 1.161 435 R CA -0.142 55.990 56.100 0.053 0.000 1.022 435 R CB 0.623 30.950 30.300 0.046 0.000 1.091 435 R HN 0.119 nan 8.270 nan 0.000 0.497 436 A N 3.534 126.399 122.820 0.075 0.000 2.386 436 A HA 0.522 4.839 4.320 -0.004 0.000 0.308 436 A C -0.864 176.802 177.584 0.137 0.000 1.128 436 A CA -0.750 51.328 52.037 0.068 0.000 0.789 436 A CB 1.770 20.798 19.000 0.047 0.000 1.325 436 A HN 0.434 nan 8.150 nan 0.000 0.437 437 V N 3.419 123.398 119.914 0.108 0.000 2.488 437 V HA 0.295 4.413 4.120 -0.004 0.000 0.277 437 V C -1.402 174.775 176.094 0.137 0.000 1.046 437 V CA -0.696 61.710 62.300 0.176 0.000 0.986 437 V CB 0.468 32.351 31.823 0.101 0.000 0.989 437 V HN 0.908 nan 8.190 nan 0.000 0.475 438 P HA 0.238 nan 4.420 nan 0.000 0.277 438 P C -0.601 176.726 177.300 0.046 0.000 1.276 438 P CA -0.607 62.526 63.100 0.056 0.000 0.788 438 P CB 0.674 32.375 31.700 0.002 0.000 1.114 439 D N -0.156 120.254 120.400 0.018 0.000 2.378 439 D HA -0.031 4.607 4.640 -0.004 0.000 0.238 439 D C 1.359 177.657 176.300 -0.003 0.000 1.180 439 D CA 0.014 54.021 54.000 0.012 0.000 0.895 439 D CB 0.339 41.140 40.800 0.002 0.000 1.192 439 D HN 0.485 nan 8.370 nan 0.000 0.438 440 E N 0.929 121.127 120.200 -0.003 0.000 2.086 440 E HA -0.207 4.140 4.350 -0.004 0.000 0.200 440 E C -0.933 175.589 176.600 -0.130 0.000 1.012 440 E CA 1.362 57.730 56.400 -0.053 0.000 0.812 440 E CB -0.366 29.331 29.700 -0.005 0.000 0.743 440 E HN 0.297 nan 8.360 nan 0.000 0.453 441 P HA -0.161 nan 4.420 nan 0.000 0.215 441 P C 1.402 178.675 177.300 -0.046 0.000 1.153 441 P CA 1.168 64.243 63.100 -0.042 0.000 0.853 441 P CB 0.073 31.761 31.700 -0.020 0.000 0.788 442 V N -0.730 119.153 119.914 -0.051 0.000 2.379 442 V HA -0.171 3.947 4.120 -0.004 0.000 0.245 442 V C 2.357 178.411 176.094 -0.068 0.000 1.044 442 V CA 1.322 63.590 62.300 -0.054 0.000 1.036 442 V CB -1.197 30.590 31.823 -0.059 0.000 0.664 442 V HN 0.043 nan 8.190 nan 0.000 0.453 443 L N 1.247 122.427 121.223 -0.071 0.000 1.994 443 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 443 L C 2.473 179.246 176.870 -0.161 0.000 1.071 443 L CA 2.486 57.310 54.840 -0.026 0.000 0.745 443 L CB -1.037 41.048 42.059 0.044 0.000 0.892 443 L HN 0.202 nan 8.230 nan 0.000 0.431 444 A N -0.855 121.655 122.820 -0.517 0.000 1.908 444 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 444 A C 2.356 179.542 177.584 -0.662 0.000 1.181 444 A CA 1.971 53.399 52.037 -1.015 0.000 0.627 444 A CB -0.813 17.374 19.000 -1.356 0.000 0.818 444 A HN 0.657 nan 8.150 nan 0.000 0.445 445 E N -1.441 118.573 120.200 -0.311 0.000 2.106 445 E HA -0.263 4.085 4.350 -0.004 0.000 0.192 445 E C 1.914 178.452 176.600 -0.102 0.000 0.984 445 E CA 1.247 57.554 56.400 -0.155 0.000 0.806 445 E CB -0.209 29.547 29.700 0.094 0.000 0.750 445 E HN 0.795 nan 8.360 nan 0.000 0.458 446 H N 0.672 119.651 119.070 -0.151 0.000 2.321 446 H HA -0.071 4.482 4.556 -0.005 0.000 0.300 446 H C 2.015 177.298 175.328 -0.075 0.000 1.087 446 H CA 1.818 57.800 56.048 -0.110 0.000 1.319 446 H CB -0.278 29.397 29.762 -0.144 0.000 1.379 446 H HN 0.135 nan 8.280 nan 0.000 0.501 447 L N -0.657 120.481 121.223 -0.142 0.000 2.083 447 L HA -0.133 4.205 4.340 -0.004 0.000 0.209 447 L C 2.518 179.307 176.870 -0.134 0.000 1.083 447 L CA 0.969 55.736 54.840 -0.123 0.000 0.752 447 L CB -0.431 41.683 42.059 0.093 0.000 0.899 447 L HN 0.209 nan 8.230 nan 0.000 0.433 448 V N -0.143 119.646 119.914 -0.207 0.000 2.358 448 V HA -0.226 3.891 4.120 -0.004 0.000 0.246 448 V C 2.599 178.633 176.094 -0.099 0.000 1.047 448 V CA 1.569 63.746 62.300 -0.205 0.000 1.035 448 V CB -0.546 31.000 31.823 -0.461 0.000 0.658 448 V HN 0.400 nan 8.190 nan 0.000 0.452 449 R N -0.107 120.341 120.500 -0.087 0.000 2.120 449 R HA -0.117 4.221 4.340 -0.004 0.000 0.234 449 R C 2.387 178.675 176.300 -0.020 0.000 1.123 449 R CA 1.154 57.253 56.100 -0.001 0.000 0.975 449 R CB -0.214 30.107 30.300 0.035 0.000 0.866 449 R HN 0.501 nan 8.270 nan 0.000 0.446 450 K N 0.124 120.442 120.400 -0.137 0.000 2.062 450 K HA -0.029 4.289 4.320 -0.004 0.000 0.205 450 K C 2.153 178.723 176.600 -0.050 0.000 1.051 450 K CA 1.203 57.403 56.287 -0.145 0.000 0.941 450 K CB -0.087 32.254 32.500 -0.265 0.000 0.719 450 K HN 0.110 nan 8.250 nan 0.000 0.440 451 A N 1.714 124.521 122.820 -0.022 0.000 1.933 451 A HA -0.113 4.205 4.320 -0.004 0.000 0.218 451 A C 2.385 180.022 177.584 0.088 0.000 1.175 451 A CA 1.861 53.925 52.037 0.045 0.000 0.628 451 A CB -0.580 18.440 19.000 0.033 0.000 0.814 451 A HN 0.329 nan 8.150 nan 0.000 0.444 452 A N -0.200 122.659 122.820 0.066 0.000 1.930 452 A HA 0.195 4.513 4.320 -0.004 0.000 0.217 452 A C 2.486 180.137 177.584 0.111 0.000 1.175 452 A CA 1.959 54.074 52.037 0.130 0.000 0.627 452 A CB -0.936 18.145 19.000 0.136 0.000 0.815 452 A HN 1.004 nan 8.150 nan 0.000 0.443 453 A N 0.091 122.899 122.820 -0.020 0.000 1.877 453 A HA -0.080 4.237 4.320 -0.004 0.000 0.216 453 A C 2.113 179.572 177.584 -0.208 0.000 1.186 453 A CA 1.508 53.333 52.037 -0.354 0.000 0.620 453 A CB -0.624 18.205 19.000 -0.284 0.000 0.822 453 A HN 0.487 nan 8.150 nan 0.000 0.443 454 I N -1.696 118.860 120.570 -0.024 0.000 2.208 454 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 454 I C 2.539 178.731 176.117 0.126 0.000 1.097 454 I CA 1.500 62.846 61.300 0.078 0.000 1.363 454 I CB -0.358 37.738 38.000 0.161 0.000 1.051 454 I HN 0.715 nan 8.210 nan 0.000 0.413 455 W N 2.127 123.408 121.300 -0.032 0.000 2.338 455 W HA -0.285 4.369 4.660 -0.009 0.000 0.304 455 W C 2.403 178.890 176.519 -0.055 0.000 1.212 455 W CA 2.086 59.418 57.345 -0.022 0.000 1.264 455 W CB 0.016 29.482 29.460 0.010 0.000 1.142 455 W HN 0.182 nan 8.180 nan 0.000 0.512 456 E N 0.611 120.826 120.200 0.025 0.000 2.112 456 E HA -0.149 4.199 4.350 -0.004 0.000 0.190 456 E C 2.165 178.692 176.600 -0.121 0.000 0.979 456 E CA 1.509 57.865 56.400 -0.074 0.000 0.814 456 E CB -0.861 28.834 29.700 -0.009 0.000 0.762 456 E HN 0.335 nan 8.360 nan 0.000 0.460 457 L N 0.509 121.655 121.223 -0.129 0.000 2.418 457 L HA 0.109 4.447 4.340 -0.004 0.000 0.218 457 L C 2.415 179.276 176.870 -0.015 0.000 1.125 457 L CA 0.661 55.500 54.840 -0.003 0.000 0.835 457 L CB -0.332 41.721 42.059 -0.011 0.000 0.953 457 L HN 0.239 nan 8.230 nan 0.000 0.454 458 E N 1.024 121.058 120.200 -0.276 0.000 2.049 458 E HA -0.325 4.023 4.350 -0.004 0.000 0.198 458 E C 2.295 178.597 176.600 -0.496 0.000 1.007 458 E CA 1.575 57.527 56.400 -0.747 0.000 0.809 458 E CB 0.094 29.286 29.700 -0.847 0.000 0.749 458 E HN 0.188 nan 8.360 nan 0.000 0.450 459 R N 0.830 121.141 120.500 -0.314 0.000 2.070 459 R HA -0.078 4.259 4.340 -0.004 0.000 0.233 459 R C -0.780 175.468 176.300 -0.087 0.000 1.137 459 R CA 2.198 58.176 56.100 -0.203 0.000 0.945 459 R CB -1.462 28.729 30.300 -0.181 0.000 0.845 459 R HN 0.321 nan 8.270 nan 0.000 0.430 460 P HA -0.138 nan 4.420 nan 0.000 0.218 460 P C 1.138 178.437 177.300 -0.002 0.000 1.149 460 P CA 1.260 64.356 63.100 -0.005 0.000 0.817 460 P CB -0.179 31.533 31.700 0.020 0.000 0.785 461 F N -0.102 119.832 119.950 -0.027 0.000 2.146 461 F HA -0.055 4.468 4.527 -0.006 0.000 0.298 461 F C 2.638 178.474 175.800 0.061 0.000 1.096 461 F CA 1.168 59.210 58.000 0.070 0.000 1.275 461 F CB -1.248 37.897 39.000 0.242 0.000 1.008 461 F HN -0.261 nan 8.300 nan 0.000 0.480 462 L N -0.506 120.811 121.223 0.157 0.000 2.083 462 L HA -0.227 4.110 4.340 -0.004 0.000 0.209 462 L C 2.022 178.908 176.870 0.028 0.000 1.083 462 L CA 1.155 56.045 54.840 0.085 0.000 0.752 462 L CB -0.635 41.400 42.059 -0.039 0.000 0.899 462 L HN 0.063 nan 8.230 nan 0.000 0.433 463 D N -0.198 120.196 120.400 -0.010 0.000 2.097 463 D HA -0.223 4.414 4.640 -0.004 0.000 0.195 463 D C 2.046 178.327 176.300 -0.032 0.000 0.989 463 D CA 1.191 55.174 54.000 -0.029 0.000 0.827 463 D CB 0.017 40.791 40.800 -0.043 0.000 0.966 463 D HN 0.344 nan 8.370 nan 0.000 0.456 464 E N 0.159 120.330 120.200 -0.048 0.000 2.072 464 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 464 E C 2.304 178.882 176.600 -0.036 0.000 0.985 464 E CA 0.406 56.766 56.400 -0.066 0.000 0.801 464 E CB -0.072 29.547 29.700 -0.135 0.000 0.750 464 E HN 0.194 nan 8.360 nan 0.000 0.452 465 L N 0.368 121.594 121.223 0.005 0.000 2.042 465 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 465 L C 2.826 179.693 176.870 -0.004 0.000 1.076 465 L CA 1.259 56.113 54.840 0.023 0.000 0.749 465 L CB -0.351 41.760 42.059 0.087 0.000 0.893 465 L HN 0.079 nan 8.230 nan 0.000 0.432 466 R N 0.361 120.858 120.500 -0.005 0.000 2.083 466 R HA -0.133 4.204 4.340 -0.004 0.000 0.237 466 R C 2.373 178.651 176.300 -0.038 0.000 1.137 466 R CA 1.544 57.631 56.100 -0.021 0.000 0.951 466 R CB -0.260 30.029 30.300 -0.018 0.000 0.851 466 R HN 0.204 nan 8.270 nan 0.000 0.434 467 R N -0.271 120.208 120.500 -0.036 0.000 2.096 467 R HA -0.047 4.290 4.340 -0.004 0.000 0.235 467 R C 1.288 177.559 176.300 -0.048 0.000 1.127 467 R CA 1.494 57.571 56.100 -0.038 0.000 0.968 467 R CB -0.331 29.948 30.300 -0.034 0.000 0.861 467 R HN 0.242 nan 8.270 nan 0.000 0.440 468 N N 0.795 119.459 118.700 -0.059 0.000 2.461 468 N HA -0.050 4.688 4.740 -0.004 0.000 0.188 468 N C -0.483 174.967 175.510 -0.100 0.000 1.134 468 N CA 0.412 53.411 53.050 -0.083 0.000 0.878 468 N CB 0.181 38.610 38.487 -0.096 0.000 0.972 468 N HN 0.200 nan 8.380 nan 0.000 0.456 469 E N -0.684 119.451 120.200 -0.110 0.000 2.553 469 E HA -0.257 4.090 4.350 -0.004 0.000 0.264 469 E C -0.288 176.226 176.600 -0.144 0.000 1.068 469 E CA 0.265 56.552 56.400 -0.189 0.000 0.774 469 E CB -1.587 27.888 29.700 -0.376 0.000 1.349 469 E HN 0.530 nan 8.360 nan 0.000 0.404 470 Q N -0.479 119.291 119.800 -0.049 0.000 2.159 470 Q HA -0.005 4.333 4.340 -0.004 0.000 0.217 470 Q C 1.339 177.356 176.000 0.028 0.000 0.818 470 Q CA 0.226 56.035 55.803 0.009 0.000 1.008 470 Q CB 0.496 29.239 28.738 0.008 0.000 1.148 470 Q HN 0.367 nan 8.270 nan 0.000 0.491 471 D N 1.113 121.522 120.400 0.015 0.000 2.097 471 D HA -0.216 4.421 4.640 -0.004 0.000 0.195 471 D C 1.506 177.829 176.300 0.039 0.000 0.989 471 D CA 1.032 55.052 54.000 0.034 0.000 0.827 471 D CB -0.099 40.712 40.800 0.018 0.000 0.966 471 D HN 0.167 nan 8.370 nan 0.000 0.456 472 R N -0.310 120.210 120.500 0.032 0.000 2.148 472 R HA 0.027 4.365 4.340 -0.004 0.000 0.223 472 R C 2.432 178.759 176.300 0.044 0.000 1.088 472 R CA 0.267 56.390 56.100 0.037 0.000 0.985 472 R CB -0.321 30.004 30.300 0.041 0.000 0.880 472 R HN 0.142 nan 8.270 nan 0.000 0.451 473 L N 0.954 122.210 121.223 0.056 0.000 2.083 473 L HA -0.135 4.202 4.340 -0.004 0.000 0.209 473 L C 1.949 178.843 176.870 0.039 0.000 1.083 473 L CA 1.492 56.362 54.840 0.051 0.000 0.752 473 L CB -0.383 41.711 42.059 0.059 0.000 0.899 473 L HN 0.136 nan 8.230 nan 0.000 0.433 474 L N -1.717 119.532 121.223 0.044 0.000 2.049 474 L HA -0.059 4.279 4.340 -0.004 0.000 0.203 474 L C 2.239 179.125 176.870 0.026 0.000 1.074 474 L CA 1.682 56.545 54.840 0.038 0.000 0.749 474 L CB -0.559 41.538 42.059 0.063 0.000 0.907 474 L HN 0.039 nan 8.230 nan 0.000 0.439 475 V N -0.261 119.675 119.914 0.037 0.000 2.453 475 V HA -0.163 3.954 4.120 -0.004 0.000 0.247 475 V C 2.159 178.261 176.094 0.012 0.000 1.048 475 V CA 1.953 64.270 62.300 0.028 0.000 1.049 475 V CB -0.630 31.214 31.823 0.036 0.000 0.672 475 V HN 0.512 nan 8.190 nan 0.000 0.457 476 E N -1.062 119.147 120.200 0.014 0.000 2.460 476 E HA 0.128 4.475 4.350 -0.004 0.000 0.200 476 E C 1.546 178.148 176.600 0.003 0.000 1.011 476 E CA 0.164 56.568 56.400 0.007 0.000 0.912 476 E CB 0.654 30.360 29.700 0.011 0.000 0.953 476 E HN 0.438 nan 8.360 nan 0.000 0.494 477 L N 0.251 121.478 121.223 0.007 0.000 2.919 477 L HA 0.115 4.453 4.340 -0.004 0.000 0.169 477 L C 1.824 178.694 176.870 0.000 0.000 1.228 477 L CA 0.543 55.385 54.840 0.004 0.000 0.862 477 L CB 0.225 42.291 42.059 0.010 0.000 1.313 477 L HN -0.225 nan 8.230 nan 0.000 0.526 478 E N 0.157 120.363 120.200 0.009 0.000 2.051 478 E HA -0.257 4.091 4.350 -0.004 0.000 0.192 478 E C 2.021 178.606 176.600 -0.025 0.000 0.991 478 E CA 1.631 58.034 56.400 0.005 0.000 0.799 478 E CB -0.293 29.426 29.700 0.032 0.000 0.748 478 E HN 0.606 nan 8.360 nan 0.000 0.449 479 Q N -0.275 119.505 119.800 -0.033 0.000 2.084 479 Q HA -0.098 4.240 4.340 -0.004 0.000 0.202 479 Q C -0.539 175.432 176.000 -0.047 0.000 0.978 479 Q CA 1.367 57.138 55.803 -0.054 0.000 0.844 479 Q CB -0.802 27.904 28.738 -0.052 0.000 0.898 479 Q HN 0.237 nan 8.270 nan 0.000 0.426 480 P HA -0.148 nan 4.420 nan 0.000 0.217 480 P C 1.232 178.510 177.300 -0.036 0.000 1.151 480 P CA 0.820 63.900 63.100 -0.034 0.000 0.828 480 P CB 0.028 31.713 31.700 -0.026 0.000 0.788 481 L N -0.566 120.638 121.223 -0.033 0.000 2.083 481 L HA -0.107 4.231 4.340 -0.004 0.000 0.209 481 L C 2.387 179.233 176.870 -0.040 0.000 1.083 481 L CA 1.858 56.676 54.840 -0.038 0.000 0.752 481 L CB -1.495 40.544 42.059 -0.034 0.000 0.899 481 L HN -0.097 nan 8.230 nan 0.000 0.433 482 S N -1.266 114.408 115.700 -0.044 0.000 2.374 482 S HA -0.227 4.240 4.470 -0.004 0.000 0.227 482 S C 2.110 176.689 174.600 -0.036 0.000 1.037 482 S CA 1.846 60.018 58.200 -0.046 0.000 1.024 482 S CB -0.414 62.740 63.200 -0.075 0.000 0.861 482 S HN 0.672 nan 8.310 nan 0.000 0.456 483 S N 1.043 116.716 115.700 -0.045 0.000 2.383 483 S HA 0.056 4.523 4.470 -0.004 0.000 0.227 483 S C 1.746 176.333 174.600 -0.021 0.000 1.026 483 S CA 1.329 59.503 58.200 -0.043 0.000 0.981 483 S CB -0.393 62.775 63.200 -0.054 0.000 0.818 483 S HN 0.542 nan 8.310 nan 0.000 0.472 484 I N 1.287 121.844 120.570 -0.021 0.000 2.252 484 I HA -0.149 4.019 4.170 -0.004 0.000 0.245 484 I C 1.988 178.112 176.117 0.011 0.000 1.102 484 I CA 1.024 62.317 61.300 -0.012 0.000 1.385 484 I CB -0.348 37.634 38.000 -0.030 0.000 1.064 484 I HN 0.228 nan 8.210 nan 0.000 0.414 485 L N 0.513 121.740 121.223 0.007 0.000 2.083 485 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 485 L C 2.857 179.838 176.870 0.186 0.000 1.083 485 L CA 1.226 56.105 54.840 0.065 0.000 0.752 485 L CB -0.745 41.348 42.059 0.057 0.000 0.899 485 L HN 0.242 nan 8.230 nan 0.000 0.433 486 A N 0.131 123.025 122.820 0.123 0.000 1.902 486 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 486 A C 2.172 179.867 177.584 0.184 0.000 1.181 486 A CA 1.694 53.817 52.037 0.142 0.000 0.623 486 A CB -0.418 18.595 19.000 0.022 0.000 0.818 486 A HN 0.463 nan 8.150 nan 0.000 0.443 487 E N -0.685 119.584 120.200 0.115 0.000 2.077 487 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 487 E C 2.101 178.796 176.600 0.159 0.000 0.989 487 E CA 1.468 57.940 56.400 0.120 0.000 0.800 487 E CB -0.300 29.426 29.700 0.044 0.000 0.746 487 E HN 0.668 nan 8.360 nan 0.000 0.452 488 M N 0.664 120.362 119.600 0.163 0.000 2.086 488 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 488 M C 2.116 178.581 176.300 0.275 0.000 1.067 488 M CA 1.606 57.022 55.300 0.193 0.000 1.116 488 M CB -0.184 32.541 32.600 0.208 0.000 1.348 488 M HN 0.049 nan 8.290 nan 0.000 0.407 489 E N -0.273 120.165 120.200 0.397 0.000 2.077 489 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 489 E C 1.816 178.734 176.600 0.530 0.000 0.989 489 E CA 1.315 58.004 56.400 0.480 0.000 0.800 489 E CB -0.291 29.795 29.700 0.642 0.000 0.746 489 E HN 0.403 nan 8.360 nan 0.000 0.452 490 F N 1.517 121.652 119.950 0.308 0.000 2.171 490 F HA -0.112 4.413 4.527 -0.004 0.000 0.300 490 F C 2.153 177.961 175.800 0.013 0.000 1.090 490 F CA 1.226 59.281 58.000 0.090 0.000 1.293 490 F CB -0.324 38.618 39.000 -0.096 0.000 1.013 490 F HN -0.066 nan 8.300 nan 0.000 0.486 491 A N 0.286 123.059 122.820 -0.078 0.000 1.898 491 A HA 0.296 4.614 4.320 -0.004 0.000 0.216 491 A C 1.700 179.176 177.584 -0.179 0.000 1.181 491 A CA 1.274 53.172 52.037 -0.231 0.000 0.620 491 A CB -1.528 17.356 19.000 -0.194 0.000 0.819 491 A HN 1.001 nan 8.150 nan 0.000 0.442 492 G N -2.515 106.216 108.800 -0.115 0.000 2.855 492 G HA2 0.020 3.977 3.960 -0.004 0.000 0.352 492 G HA3 0.020 3.977 3.960 -0.004 0.000 0.352 492 G C -0.502 174.278 174.900 -0.200 0.000 1.415 492 G CA -0.326 44.551 45.100 -0.372 0.000 0.871 492 G HN 1.167 nan 8.290 nan 0.000 0.543 493 V N 0.599 120.401 119.914 -0.187 0.000 2.487 493 V HA 0.586 4.704 4.120 -0.004 0.000 0.298 493 V C 0.420 176.488 176.094 -0.044 0.000 1.028 493 V CA -0.656 61.626 62.300 -0.030 0.000 0.860 493 V CB 1.701 33.584 31.823 0.100 0.000 0.991 493 V HN 1.032 nan 8.190 nan 0.000 0.427 494 K N 3.613 123.996 120.400 -0.028 0.000 2.350 494 K HA 0.468 4.786 4.320 -0.004 0.000 0.279 494 K C -0.902 175.663 176.600 -0.058 0.000 1.027 494 K CA 0.149 56.403 56.287 -0.055 0.000 0.969 494 K CB 1.038 33.510 32.500 -0.048 0.000 0.954 494 K HN 0.449 nan 8.250 nan 0.000 0.474 495 V N 3.785 123.626 119.914 -0.121 0.000 2.555 495 V HA 0.182 4.300 4.120 -0.004 0.000 0.302 495 V C -0.696 175.312 176.094 -0.143 0.000 1.038 495 V CA -0.892 61.279 62.300 -0.215 0.000 0.887 495 V CB 1.765 33.420 31.823 -0.280 0.000 0.991 495 V HN 0.843 nan 8.190 nan 0.000 0.434 496 D N 2.957 123.272 120.400 -0.141 0.000 2.483 496 D HA 0.088 4.726 4.640 -0.004 0.000 0.220 496 D C 1.481 177.723 176.300 -0.097 0.000 1.173 496 D CA 0.266 54.214 54.000 -0.087 0.000 0.964 496 D CB 1.274 42.040 40.800 -0.058 0.000 1.046 496 D HN 0.767 nan 8.370 nan 0.000 0.517 497 T N 1.170 115.673 114.554 -0.085 0.000 2.788 497 T HA -0.177 4.170 4.350 -0.004 0.000 0.268 497 T C 1.676 176.342 174.700 -0.057 0.000 1.044 497 T CA 0.685 62.740 62.100 -0.074 0.000 1.139 497 T CB 0.083 68.915 68.868 -0.059 0.000 0.867 497 T HN 0.137 nan 8.240 nan 0.000 0.454 498 K N 1.070 121.442 120.400 -0.047 0.000 2.057 498 K HA 0.005 4.323 4.320 -0.004 0.000 0.207 498 K C 2.528 179.104 176.600 -0.040 0.000 1.049 498 K CA 1.419 57.684 56.287 -0.037 0.000 0.931 498 K CB -0.449 32.033 32.500 -0.030 0.000 0.714 498 K HN 0.334 nan 8.250 nan 0.000 0.440 499 R N 1.349 121.821 120.500 -0.047 0.000 2.073 499 R HA -0.008 4.329 4.340 -0.004 0.000 0.234 499 R C 2.358 178.626 176.300 -0.054 0.000 1.134 499 R CA 1.090 57.160 56.100 -0.049 0.000 0.952 499 R CB -0.631 29.637 30.300 -0.053 0.000 0.850 499 R HN 0.121 nan 8.270 nan 0.000 0.433 500 L N 0.204 121.389 121.223 -0.063 0.000 2.017 500 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 500 L C 2.310 179.156 176.870 -0.040 0.000 1.073 500 L CA 1.883 56.690 54.840 -0.056 0.000 0.745 500 L CB -0.507 41.510 42.059 -0.070 0.000 0.894 500 L HN 0.364 nan 8.230 nan 0.000 0.432 501 E N -0.675 119.502 120.200 -0.039 0.000 2.085 501 E HA -0.259 4.088 4.350 -0.004 0.000 0.194 501 E C 2.275 178.858 176.600 -0.028 0.000 0.994 501 E CA 0.891 57.272 56.400 -0.031 0.000 0.801 501 E CB -0.072 29.611 29.700 -0.029 0.000 0.743 501 E HN 0.399 nan 8.360 nan 0.000 0.453 502 Q N 0.284 120.066 119.800 -0.031 0.000 2.061 502 Q HA -0.131 4.207 4.340 -0.004 0.000 0.204 502 Q C 2.198 178.180 176.000 -0.030 0.000 0.984 502 Q CA 1.438 57.223 55.803 -0.029 0.000 0.846 502 Q CB -0.186 28.534 28.738 -0.031 0.000 0.902 502 Q HN 0.396 nan 8.270 nan 0.000 0.421 503 M N -0.971 118.607 119.600 -0.036 0.000 2.159 503 M HA -0.134 4.344 4.480 -0.004 0.000 0.263 503 M C 2.115 178.397 176.300 -0.029 0.000 1.063 503 M CA 1.583 56.861 55.300 -0.036 0.000 1.110 503 M CB -0.614 31.962 32.600 -0.039 0.000 1.374 503 M HN 0.248 nan 8.290 nan 0.000 0.411 504 G N 0.642 109.426 108.800 -0.026 0.000 2.422 504 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.218 504 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.218 504 G C 1.624 176.509 174.900 -0.024 0.000 1.146 504 G CA 0.824 45.909 45.100 -0.024 0.000 0.769 504 G HN 0.410 nan 8.290 nan 0.000 0.547 505 K N 0.281 120.667 120.400 -0.022 0.000 2.001 505 K HA -0.038 4.280 4.320 -0.004 0.000 0.208 505 K C 2.447 179.035 176.600 -0.019 0.000 1.048 505 K CA 1.310 57.586 56.287 -0.019 0.000 0.932 505 K CB -0.178 32.312 32.500 -0.017 0.000 0.715 505 K HN 0.338 nan 8.250 nan 0.000 0.437 506 E N 0.631 120.818 120.200 -0.021 0.000 2.110 506 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 506 E C 1.946 178.531 176.600 -0.025 0.000 0.988 506 E CA 0.870 57.258 56.400 -0.020 0.000 0.804 506 E CB 0.008 29.694 29.700 -0.023 0.000 0.745 506 E HN 0.066 nan 8.360 nan 0.000 0.458 507 L N 0.525 121.729 121.223 -0.033 0.000 2.027 507 L HA -0.113 4.224 4.340 -0.004 0.000 0.206 507 L C 2.310 179.152 176.870 -0.048 0.000 1.074 507 L CA 1.737 56.548 54.840 -0.048 0.000 0.745 507 L CB -0.795 41.233 42.059 -0.052 0.000 0.898 507 L HN 0.058 nan 8.230 nan 0.000 0.433 508 A N -1.074 121.725 122.820 -0.035 0.000 2.024 508 A HA -0.278 4.039 4.320 -0.004 0.000 0.220 508 A C 2.325 179.901 177.584 -0.013 0.000 1.164 508 A CA 1.979 54.001 52.037 -0.025 0.000 0.643 508 A CB -0.545 18.445 19.000 -0.017 0.000 0.806 508 A HN 0.538 nan 8.150 nan 0.000 0.451 509 E N -0.465 119.728 120.200 -0.012 0.000 2.051 509 E HA -0.192 4.156 4.350 -0.004 0.000 0.189 509 E C 2.144 178.743 176.600 -0.001 0.000 0.979 509 E CA 1.042 57.440 56.400 -0.003 0.000 0.803 509 E CB -0.168 29.531 29.700 -0.003 0.000 0.761 509 E HN 0.753 nan 8.360 nan 0.000 0.451 510 Q N 0.224 120.017 119.800 -0.012 0.000 2.124 510 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 510 Q C 2.376 178.363 176.000 -0.020 0.000 0.977 510 Q CA 1.079 56.875 55.803 -0.011 0.000 0.850 510 Q CB 0.002 28.722 28.738 -0.029 0.000 0.901 510 Q HN 0.359 nan 8.270 nan 0.000 0.429 511 L N -0.244 120.960 121.223 -0.033 0.000 2.056 511 L HA -0.103 4.235 4.340 -0.004 0.000 0.207 511 L C 2.392 179.295 176.870 0.055 0.000 1.078 511 L CA 1.086 55.926 54.840 -0.000 0.000 0.749 511 L CB -0.692 41.343 42.059 -0.039 0.000 0.901 511 L HN 0.335 nan 8.230 nan 0.000 0.433 512 G N -0.995 107.823 108.800 0.030 0.000 2.422 512 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.218 512 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.218 512 G C 1.571 176.481 174.900 0.016 0.000 1.146 512 G CA 1.288 46.406 45.100 0.031 0.000 0.769 512 G HN 0.279 nan 8.290 nan 0.000 0.547 513 T N 0.676 115.240 114.554 0.017 0.000 2.770 513 T HA -0.063 4.285 4.350 -0.004 0.000 0.263 513 T C 2.567 177.270 174.700 0.006 0.000 1.039 513 T CA 1.136 63.246 62.100 0.017 0.000 1.142 513 T CB -0.188 68.696 68.868 0.027 0.000 0.868 513 T HN 0.064 nan 8.240 nan 0.000 0.435 514 V N 1.479 121.406 119.914 0.022 0.000 2.427 514 V HA -0.126 3.991 4.120 -0.004 0.000 0.248 514 V C 2.503 178.534 176.094 -0.105 0.000 1.051 514 V CA 1.626 63.942 62.300 0.026 0.000 1.048 514 V CB -0.539 31.343 31.823 0.099 0.000 0.666 514 V HN 0.538 nan 8.190 nan 0.000 0.456 515 E N -0.145 119.967 120.200 -0.147 0.000 2.047 515 E HA -0.299 4.049 4.350 -0.004 0.000 0.191 515 E C 2.287 178.520 176.600 -0.611 0.000 0.987 515 E CA 1.431 57.544 56.400 -0.478 0.000 0.799 515 E CB -0.016 29.519 29.700 -0.276 0.000 0.752 515 E HN 0.492 nan 8.360 nan 0.000 0.449 516 Q N 0.713 120.380 119.800 -0.223 0.000 2.050 516 Q HA -0.176 4.162 4.340 -0.004 0.000 0.202 516 Q C 2.082 178.045 176.000 -0.061 0.000 0.980 516 Q CA 1.800 57.574 55.803 -0.048 0.000 0.840 516 Q CB -0.289 28.471 28.738 0.037 0.000 0.898 516 Q HN 0.046 nan 8.270 nan 0.000 0.424 517 R N 0.196 120.653 120.500 -0.073 0.000 2.091 517 R HA -0.065 4.272 4.340 -0.004 0.000 0.238 517 R C 1.979 178.248 176.300 -0.051 0.000 1.136 517 R CA 1.594 57.676 56.100 -0.031 0.000 0.959 517 R CB -0.747 29.547 30.300 -0.011 0.000 0.856 517 R HN 0.427 nan 8.270 nan 0.000 0.437 518 I N -0.367 120.095 120.570 -0.181 0.000 2.286 518 I HA -0.283 3.885 4.170 -0.004 0.000 0.248 518 I C 1.516 177.614 176.117 -0.032 0.000 1.115 518 I CA 1.196 62.388 61.300 -0.180 0.000 1.392 518 I CB -0.330 37.425 38.000 -0.410 0.000 1.065 518 I HN 0.159 nan 8.210 nan 0.000 0.418 519 Y N 0.552 120.864 120.300 0.019 0.000 2.314 519 Y HA -0.171 4.376 4.550 -0.004 0.000 0.293 519 Y C 2.536 178.473 175.900 0.063 0.000 1.129 519 Y CA 0.806 58.952 58.100 0.076 0.000 1.201 519 Y CB -0.782 37.692 38.460 0.024 0.000 0.999 519 Y HN 0.238 nan 8.280 nan 0.000 0.541 520 E N 0.330 120.637 120.200 0.178 0.000 2.150 520 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 520 E C 1.726 178.388 176.600 0.104 0.000 0.985 520 E CA 0.877 57.347 56.400 0.117 0.000 0.814 520 E CB -0.215 29.533 29.700 0.079 0.000 0.752 520 E HN 0.442 nan 8.360 nan 0.000 0.466 521 L N -0.340 120.947 121.223 0.107 0.000 2.418 521 L HA 0.087 4.425 4.340 -0.004 0.000 0.218 521 L C 2.151 179.079 176.870 0.096 0.000 1.125 521 L CA 0.588 55.507 54.840 0.131 0.000 0.835 521 L CB 0.079 42.229 42.059 0.151 0.000 0.953 521 L HN 0.148 nan 8.230 nan 0.000 0.454 522 A N -0.767 122.106 122.820 0.088 0.000 2.220 522 A HA 0.362 4.679 4.320 -0.004 0.000 0.211 522 A C 1.758 179.356 177.584 0.023 0.000 1.176 522 A CA 0.644 52.691 52.037 0.016 0.000 0.834 522 A CB -0.020 19.021 19.000 0.069 0.000 0.868 522 A HN 0.410 nan 8.150 nan 0.000 0.488 523 G N -0.617 108.227 108.800 0.073 0.000 2.155 523 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.257 523 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.257 523 G C -0.024 174.902 174.900 0.043 0.000 0.983 523 G CA 0.928 46.057 45.100 0.049 0.000 0.676 523 G HN 1.588 nan 8.290 nan 0.000 0.528 524 Q N -1.802 118.050 119.800 0.087 0.000 2.776 524 Q HA 0.549 4.887 4.340 -0.004 0.000 0.289 524 Q C -1.328 174.746 176.000 0.125 0.000 0.912 524 Q CA -1.031 54.804 55.803 0.053 0.000 0.789 524 Q CB 0.664 29.406 28.738 0.006 0.000 1.498 524 Q HN 0.293 nan 8.270 nan 0.000 0.408 525 E N 0.774 120.915 120.200 -0.098 0.000 2.283 525 E HA 0.709 5.056 4.350 -0.004 0.000 0.271 525 E C -0.843 175.806 176.600 0.081 0.000 1.031 525 E CA -0.471 55.652 56.400 -0.462 0.000 0.868 525 E CB 1.088 30.290 29.700 -0.831 0.000 1.094 525 E HN 0.461 nan 8.360 nan 0.000 0.401 526 F N -1.295 118.577 119.950 -0.130 0.000 2.842 526 F HA 0.279 4.804 4.527 -0.004 0.000 0.319 526 F C -1.239 174.627 175.800 0.110 0.000 1.159 526 F CA -1.403 56.603 58.000 0.011 0.000 0.902 526 F CB 0.661 39.677 39.000 0.027 0.000 1.311 526 F HN 0.176 nan 8.300 nan 0.000 0.453 527 N N 2.236 120.967 118.700 0.053 0.000 2.415 527 N HA 0.242 4.980 4.740 -0.004 0.000 0.250 527 N C 0.920 176.373 175.510 -0.095 0.000 1.127 527 N CA 0.012 53.040 53.050 -0.036 0.000 0.945 527 N CB 0.421 38.941 38.487 0.056 0.000 1.196 527 N HN 0.790 nan 8.380 nan 0.000 0.499 528 I N 2.482 122.833 120.570 -0.365 0.000 2.454 528 I HA -0.277 3.890 4.170 -0.004 0.000 0.254 528 I C 0.878 177.014 176.117 0.031 0.000 1.156 528 I CA 0.910 62.032 61.300 -0.296 0.000 1.433 528 I CB -0.146 37.472 38.000 -0.636 0.000 1.082 528 I HN 0.402 nan 8.210 nan 0.000 0.432 529 N N 0.105 118.857 118.700 0.087 0.000 2.521 529 N HA -0.061 4.677 4.740 -0.004 0.000 0.188 529 N C 0.623 176.194 175.510 0.102 0.000 1.146 529 N CA 0.221 53.345 53.050 0.123 0.000 0.893 529 N CB 0.058 38.613 38.487 0.112 0.000 0.975 529 N HN 0.063 nan 8.380 nan 0.000 0.451 530 S N 1.635 117.400 115.700 0.108 0.000 2.415 530 S HA 0.218 4.685 4.470 -0.004 0.000 0.313 530 S C -1.537 173.148 174.600 0.142 0.000 1.067 530 S CA -1.853 56.417 58.200 0.118 0.000 1.099 530 S CB 0.623 63.898 63.200 0.124 0.000 0.991 530 S HN 0.038 nan 8.310 nan 0.000 0.491 531 P HA -0.161 nan 4.420 nan 0.000 0.220 531 P C 1.087 178.487 177.300 0.166 0.000 1.144 531 P CA 0.889 64.077 63.100 0.146 0.000 0.800 531 P CB 0.290 32.066 31.700 0.127 0.000 0.772 532 K N 0.868 121.355 120.400 0.145 0.000 2.044 532 K HA -0.088 4.229 4.320 -0.004 0.000 0.204 532 K C 2.364 179.052 176.600 0.147 0.000 1.049 532 K CA 1.531 57.907 56.287 0.147 0.000 0.945 532 K CB -0.873 31.693 32.500 0.110 0.000 0.724 532 K HN 0.047 nan 8.250 nan 0.000 0.440 533 Q N -0.081 119.809 119.800 0.150 0.000 2.119 533 Q HA -0.091 4.247 4.340 -0.004 0.000 0.201 533 Q C 1.993 178.069 176.000 0.127 0.000 0.972 533 Q CA 1.244 57.141 55.803 0.156 0.000 0.847 533 Q CB -0.186 28.701 28.738 0.249 0.000 0.903 533 Q HN 0.237 nan 8.270 nan 0.000 0.433 534 L N 0.547 121.893 121.223 0.206 0.000 1.994 534 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 534 L C 2.163 179.000 176.870 -0.055 0.000 1.071 534 L CA 2.330 57.265 54.840 0.159 0.000 0.745 534 L CB -1.124 41.054 42.059 0.197 0.000 0.892 534 L HN 0.171 nan 8.230 nan 0.000 0.431 535 G N -0.952 107.880 108.800 0.054 0.000 2.469 535 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.220 535 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.220 535 G C 1.514 176.333 174.900 -0.135 0.000 1.136 535 G CA 1.272 46.411 45.100 0.065 0.000 0.759 535 G HN 0.376 nan 8.290 nan 0.000 0.562 536 V N 1.278 121.156 119.914 -0.060 0.000 2.427 536 V HA -0.107 4.011 4.120 -0.004 0.000 0.248 536 V C 2.744 178.689 176.094 -0.248 0.000 1.051 536 V CA 1.037 63.277 62.300 -0.100 0.000 1.048 536 V CB -0.267 31.529 31.823 -0.044 0.000 0.666 536 V HN 0.285 nan 8.190 nan 0.000 0.456 537 I N -0.451 119.891 120.570 -0.380 0.000 2.286 537 I HA -0.137 4.030 4.170 -0.004 0.000 0.245 537 I C 2.264 178.099 176.117 -0.470 0.000 1.104 537 I CA 1.639 62.632 61.300 -0.512 0.000 1.397 537 I CB -0.875 36.575 38.000 -0.916 0.000 1.072 537 I HN 0.274 nan 8.210 nan 0.000 0.417 538 L N -0.570 120.318 121.223 -0.557 0.000 2.034 538 L HA -0.120 4.217 4.340 -0.004 0.000 0.203 538 L C 2.270 178.697 176.870 -0.739 0.000 1.074 538 L CA 1.328 55.723 54.840 -0.741 0.000 0.748 538 L CB -0.658 40.741 42.059 -1.099 0.000 0.905 538 L HN 0.068 nan 8.230 nan 0.000 0.439 539 F N -0.519 119.197 119.950 -0.389 0.000 2.789 539 F HA 0.067 4.592 4.527 -0.004 0.000 0.300 539 F C 2.070 177.680 175.800 -0.316 0.000 1.132 539 F CA 0.246 57.987 58.000 -0.432 0.000 1.404 539 F CB -0.196 38.311 39.000 -0.822 0.000 1.114 539 F HN 0.085 nan 8.300 nan 0.000 0.584 540 E N -0.118 119.986 120.200 -0.159 0.000 2.476 540 E HA 0.014 4.362 4.350 -0.004 0.000 0.193 540 E C 1.840 178.381 176.600 -0.098 0.000 0.966 540 E CA -0.064 56.285 56.400 -0.085 0.000 1.114 540 E CB 0.071 29.738 29.700 -0.054 0.000 1.151 540 E HN 0.088 nan 8.360 nan 0.000 0.487 541 K N 1.106 121.418 120.400 -0.146 0.000 2.097 541 K HA -0.022 4.295 4.320 -0.004 0.000 0.205 541 K C 1.869 178.392 176.600 -0.129 0.000 1.050 541 K CA 0.925 57.131 56.287 -0.135 0.000 0.938 541 K CB 0.160 32.554 32.500 -0.177 0.000 0.718 541 K HN 0.059 nan 8.250 nan 0.000 0.442 542 L N 0.252 121.365 121.223 -0.184 0.000 2.554 542 L HA 0.062 4.400 4.340 -0.004 0.000 0.225 542 L C 0.262 177.079 176.870 -0.088 0.000 1.104 542 L CA 0.038 54.782 54.840 -0.161 0.000 0.866 542 L CB 0.249 42.118 42.059 -0.317 0.000 1.047 542 L HN 0.249 nan 8.230 nan 0.000 0.468 543 Q N 0.055 119.801 119.800 -0.090 0.000 2.481 543 Q HA -0.184 4.153 4.340 -0.004 0.000 0.258 543 Q C -0.009 175.971 176.000 -0.034 0.000 0.961 543 Q CA 0.793 56.573 55.803 -0.039 0.000 1.121 543 Q CB -2.164 26.567 28.738 -0.011 0.000 1.503 543 Q HN 0.464 nan 8.270 nan 0.000 0.544 544 L N 2.196 123.376 121.223 -0.072 0.000 2.483 544 L HA 0.160 4.497 4.340 -0.004 0.000 0.276 544 L C -1.166 175.733 176.870 0.048 0.000 1.213 544 L CA -1.203 53.593 54.840 -0.073 0.000 0.843 544 L CB -0.242 41.723 42.059 -0.157 0.000 1.107 544 L HN -0.085 nan 8.230 nan 0.000 0.487 545 P HA 0.041 nan 4.420 nan 0.000 0.271 545 P C -0.769 176.537 177.300 0.009 0.000 1.218 545 P CA -0.247 62.797 63.100 -0.094 0.000 0.780 545 P CB 1.059 32.589 31.700 -0.282 0.000 0.901 546 V N 4.697 124.552 119.914 -0.098 0.000 2.334 546 V HA 0.096 4.214 4.120 -0.004 0.000 0.267 546 V C 1.521 177.537 176.094 -0.129 0.000 1.040 546 V CA -0.019 62.127 62.300 -0.256 0.000 0.866 546 V CB 0.330 31.998 31.823 -0.259 0.000 1.019 546 V HN 0.453 nan 8.190 nan 0.000 0.468 547 L N 3.516 124.689 121.223 -0.085 0.000 2.567 547 L HA 0.397 4.734 4.340 -0.004 0.000 0.225 547 L C 0.756 177.608 176.870 -0.029 0.000 1.119 547 L CA 0.440 55.264 54.840 -0.026 0.000 0.871 547 L CB -0.017 42.059 42.059 0.028 0.000 1.036 547 L HN 0.599 nan 8.230 nan 0.000 0.459 548 K N 0.228 120.589 120.400 -0.066 0.000 2.653 548 K HA 0.315 4.633 4.320 -0.004 0.000 0.274 548 K C -1.533 175.020 176.600 -0.079 0.000 0.974 548 K CA -0.611 55.645 56.287 -0.051 0.000 0.868 548 K CB 1.838 34.334 32.500 -0.007 0.000 1.408 548 K HN -0.188 nan 8.250 nan 0.000 0.397 549 K N 0.409 120.767 120.400 -0.070 0.000 2.307 549 K HA 0.557 4.874 4.320 -0.004 0.000 0.239 549 K C -0.606 175.968 176.600 -0.044 0.000 1.083 549 K CA -0.850 55.390 56.287 -0.079 0.000 0.913 549 K CB 1.773 34.193 32.500 -0.134 0.000 1.322 549 K HN 0.794 nan 8.250 nan 0.000 0.514 550 T N -2.252 112.272 114.554 -0.051 0.000 2.887 550 T HA 0.311 4.659 4.350 -0.004 0.000 0.292 550 T C 0.731 175.401 174.700 -0.050 0.000 1.087 550 T CA -0.965 61.119 62.100 -0.027 0.000 1.009 550 T CB 1.472 70.347 68.868 0.011 0.000 1.203 550 T HN 0.254 nan 8.240 nan 0.000 0.518 551 K N 0.959 121.340 120.400 -0.033 0.000 2.074 551 K HA -0.083 4.235 4.320 -0.004 0.000 0.209 551 K C 2.007 178.579 176.600 -0.046 0.000 1.048 551 K CA 2.184 58.449 56.287 -0.037 0.000 0.926 551 K CB -0.977 31.510 32.500 -0.021 0.000 0.713 551 K HN 0.920 nan 8.250 nan 0.000 0.444 552 T N -2.434 112.099 114.554 -0.035 0.000 3.186 552 T HA 0.454 4.802 4.350 -0.004 0.000 0.257 552 T C 0.774 175.436 174.700 -0.063 0.000 1.029 552 T CA 0.150 62.228 62.100 -0.037 0.000 0.916 552 T CB 0.643 69.508 68.868 -0.005 0.000 1.041 552 T HN 0.312 nan 8.240 nan 0.000 0.562 553 G N 0.652 109.381 108.800 -0.118 0.000 2.439 553 G HA2 0.297 4.254 3.960 -0.004 0.000 0.186 553 G HA3 0.297 4.254 3.960 -0.004 0.000 0.186 553 G C -1.826 172.912 174.900 -0.270 0.000 1.260 553 G CA -0.987 43.966 45.100 -0.244 0.000 1.020 553 G HN 0.258 nan 8.290 nan 0.000 0.470 554 Y N 0.601 120.894 120.300 -0.012 0.000 2.335 554 Y HA 0.719 5.267 4.550 -0.004 0.000 0.323 554 Y C 0.976 176.887 175.900 0.019 0.000 1.224 554 Y CA -0.220 57.824 58.100 -0.094 0.000 1.241 554 Y CB 1.782 40.115 38.460 -0.212 0.000 1.235 554 Y HN 0.451 nan 8.280 nan 0.000 0.492 555 S N 0.577 116.361 115.700 0.139 0.000 2.513 555 S HA 0.286 4.754 4.470 -0.004 0.000 0.276 555 S C 0.415 175.167 174.600 0.252 0.000 1.254 555 S CA -0.309 57.981 58.200 0.150 0.000 1.053 555 S CB -0.022 63.225 63.200 0.078 0.000 0.958 555 S HN 0.823 nan 8.310 nan 0.000 0.491 556 T N 0.816 115.506 114.554 0.227 0.000 3.296 556 T HA 0.303 4.651 4.350 -0.004 0.000 0.285 556 T C 0.462 175.255 174.700 0.154 0.000 1.014 556 T CA -0.303 61.930 62.100 0.222 0.000 0.920 556 T CB -0.522 68.466 68.868 0.199 0.000 1.143 556 T HN 0.596 nan 8.240 nan 0.000 0.522 557 S N 0.637 116.418 115.700 0.135 0.000 2.589 557 S HA 0.585 5.053 4.470 -0.004 0.000 0.265 557 S C 1.886 176.550 174.600 0.107 0.000 1.342 557 S CA -0.241 58.024 58.200 0.108 0.000 1.005 557 S CB 0.812 64.067 63.200 0.092 0.000 0.909 557 S HN 0.515 nan 8.310 nan 0.000 0.555 558 A N 0.661 123.538 122.820 0.095 0.000 1.978 558 A HA -0.119 4.199 4.320 -0.004 0.000 0.220 558 A C 1.761 179.399 177.584 0.091 0.000 1.170 558 A CA 1.961 54.053 52.037 0.092 0.000 0.636 558 A CB -1.338 17.712 19.000 0.084 0.000 0.810 558 A HN 0.996 nan 8.150 nan 0.000 0.448 559 D N -0.972 119.482 120.400 0.089 0.000 2.218 559 D HA -0.088 4.550 4.640 -0.004 0.000 0.204 559 D C 1.605 177.961 176.300 0.094 0.000 0.976 559 D CA 1.411 55.463 54.000 0.086 0.000 0.853 559 D CB 0.113 40.962 40.800 0.081 0.000 0.939 559 D HN 0.212 nan 8.370 nan 0.000 0.481 560 V N -0.163 119.816 119.914 0.108 0.000 2.403 560 V HA -0.035 4.082 4.120 -0.004 0.000 0.239 560 V C 2.515 178.693 176.094 0.140 0.000 1.041 560 V CA 0.554 62.931 62.300 0.128 0.000 1.051 560 V CB -0.465 31.452 31.823 0.158 0.000 0.704 560 V HN 0.228 nan 8.190 nan 0.000 0.472 561 L N 0.204 121.506 121.223 0.133 0.000 2.129 561 L HA -0.246 4.091 4.340 -0.004 0.000 0.212 561 L C 2.550 179.486 176.870 0.110 0.000 1.087 561 L CA 1.733 56.644 54.840 0.117 0.000 0.757 561 L CB -0.705 41.413 42.059 0.099 0.000 0.896 561 L HN 0.469 nan 8.230 nan 0.000 0.434 562 E N 0.261 120.521 120.200 0.101 0.000 2.110 562 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 562 E C 2.120 178.779 176.600 0.098 0.000 0.988 562 E CA 1.179 57.631 56.400 0.088 0.000 0.804 562 E CB -0.010 29.736 29.700 0.077 0.000 0.745 562 E HN 0.490 nan 8.360 nan 0.000 0.458 563 K N 0.311 120.782 120.400 0.118 0.000 2.228 563 K HA 0.004 4.321 4.320 -0.004 0.000 0.202 563 K C 1.915 178.646 176.600 0.217 0.000 1.051 563 K CA 0.566 56.939 56.287 0.142 0.000 0.960 563 K CB 0.148 32.730 32.500 0.137 0.000 0.743 563 K HN 0.119 nan 8.250 nan 0.000 0.458 564 L N 0.299 121.651 121.223 0.216 0.000 2.509 564 L HA 0.073 4.411 4.340 -0.004 0.000 0.222 564 L C 2.344 179.377 176.870 0.272 0.000 1.123 564 L CA -0.017 55.002 54.840 0.297 0.000 0.856 564 L CB -0.421 41.748 42.059 0.184 0.000 0.985 564 L HN 0.120 nan 8.230 nan 0.000 0.456 565 A N 1.905 124.824 122.820 0.164 0.000 1.884 565 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 565 A C 0.155 177.785 177.584 0.076 0.000 1.197 565 A CA 2.141 54.242 52.037 0.107 0.000 0.637 565 A CB -1.913 17.128 19.000 0.068 0.000 0.827 565 A HN 0.320 nan 8.150 nan 0.000 0.450 566 P HA -0.161 nan 4.420 nan 0.000 0.222 566 P C 0.876 178.077 177.300 -0.164 0.000 1.147 566 P CA 1.243 64.272 63.100 -0.117 0.000 0.790 566 P CB -0.262 31.305 31.700 -0.222 0.000 0.780 567 Y N -1.499 118.826 120.300 0.042 0.000 2.263 567 Y HA 0.008 4.555 4.550 -0.004 0.000 0.292 567 Y C 1.829 177.772 175.900 0.072 0.000 1.130 567 Y CA 1.016 59.147 58.100 0.052 0.000 1.179 567 Y CB -0.163 38.339 38.460 0.070 0.000 0.998 567 Y HN 0.071 nan 8.280 nan 0.000 0.532 568 H N -0.745 118.401 119.070 0.127 0.000 2.974 568 H HA 0.127 4.681 4.556 -0.004 0.000 0.366 568 H C 0.139 175.485 175.328 0.030 0.000 1.155 568 H CA -0.560 55.523 56.048 0.058 0.000 1.186 568 H CB 1.847 31.632 29.762 0.037 0.000 1.799 568 H HN 0.173 nan 8.280 nan 0.000 0.541 569 E N 3.655 123.903 120.200 0.080 0.000 2.333 569 E HA -0.103 4.245 4.350 -0.004 0.000 0.198 569 E C 1.672 178.384 176.600 0.186 0.000 1.007 569 E CA 0.593 57.053 56.400 0.099 0.000 0.845 569 E CB 0.285 29.992 29.700 0.011 0.000 0.766 569 E HN 0.613 nan 8.360 nan 0.000 0.507 570 I N -0.121 120.661 120.570 0.353 0.000 2.439 570 I HA -0.222 3.946 4.170 -0.004 0.000 0.251 570 I C 1.850 178.009 176.117 0.071 0.000 1.139 570 I CA 0.515 61.898 61.300 0.139 0.000 1.438 570 I CB 0.166 38.149 38.000 -0.028 0.000 1.085 570 I HN 0.018 nan 8.210 nan 0.000 0.427 571 V N 2.332 122.295 119.914 0.082 0.000 2.287 571 V HA -0.313 3.804 4.120 -0.004 0.000 0.248 571 V C 2.465 178.604 176.094 0.074 0.000 1.053 571 V CA 2.403 64.740 62.300 0.062 0.000 1.027 571 V CB -1.144 30.727 31.823 0.079 0.000 0.646 571 V HN 0.614 nan 8.190 nan 0.000 0.447 572 E N 0.515 120.759 120.200 0.074 0.000 2.085 572 E HA -0.274 4.074 4.350 -0.004 0.000 0.194 572 E C 1.894 178.548 176.600 0.089 0.000 0.994 572 E CA 1.734 58.172 56.400 0.064 0.000 0.801 572 E CB -0.545 29.176 29.700 0.034 0.000 0.743 572 E HN 0.612 nan 8.360 nan 0.000 0.453 573 N N 0.991 119.743 118.700 0.087 0.000 2.188 573 N HA -0.081 4.656 4.740 -0.004 0.000 0.184 573 N C 2.076 177.665 175.510 0.132 0.000 1.018 573 N CA 1.236 54.353 53.050 0.112 0.000 0.858 573 N CB -0.122 38.400 38.487 0.059 0.000 0.989 573 N HN 0.307 nan 8.380 nan 0.000 0.426 574 I N 1.210 121.834 120.570 0.091 0.000 2.226 574 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 574 I C 2.200 178.418 176.117 0.168 0.000 1.100 574 I CA 0.807 62.168 61.300 0.102 0.000 1.374 574 I CB -0.209 37.830 38.000 0.065 0.000 1.057 574 I HN 0.058 nan 8.210 nan 0.000 0.413 575 L N -0.265 121.045 121.223 0.144 0.000 2.046 575 L HA -0.263 4.074 4.340 -0.004 0.000 0.208 575 L C 2.717 179.693 176.870 0.177 0.000 1.077 575 L CA 1.474 56.399 54.840 0.141 0.000 0.747 575 L CB -0.835 41.293 42.059 0.115 0.000 0.896 575 L HN 0.398 nan 8.230 nan 0.000 0.432 576 H N -1.171 117.944 119.070 0.075 0.000 2.357 576 H HA -0.255 4.299 4.556 -0.004 0.000 0.301 576 H C 2.307 177.675 175.328 0.066 0.000 1.082 576 H CA 1.795 57.877 56.048 0.057 0.000 1.342 576 H CB 0.111 29.903 29.762 0.051 0.000 1.389 576 H HN 0.289 nan 8.280 nan 0.000 0.511 577 Y N 1.858 122.140 120.300 -0.031 0.000 2.165 577 Y HA -0.223 4.325 4.550 -0.004 0.000 0.286 577 Y C 2.605 178.453 175.900 -0.086 0.000 1.155 577 Y CA 1.658 59.688 58.100 -0.117 0.000 1.164 577 Y CB -0.229 38.172 38.460 -0.098 0.000 0.978 577 Y HN 0.062 nan 8.280 nan 0.000 0.513 578 R N -0.118 120.384 120.500 0.003 0.000 2.092 578 R HA -0.203 4.134 4.340 -0.004 0.000 0.231 578 R C 2.439 178.684 176.300 -0.092 0.000 1.119 578 R CA 1.590 57.655 56.100 -0.058 0.000 0.970 578 R CB -0.406 29.932 30.300 0.064 0.000 0.864 578 R HN 0.537 nan 8.270 nan 0.000 0.440 579 Q N 1.175 120.947 119.800 -0.046 0.000 1.993 579 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 579 Q C 2.096 178.039 176.000 -0.096 0.000 0.984 579 Q CA 1.515 57.302 55.803 -0.028 0.000 0.837 579 Q CB -0.103 28.658 28.738 0.038 0.000 0.902 579 Q HN 0.330 nan 8.270 nan 0.000 0.423 580 L N 0.110 121.210 121.223 -0.206 0.000 2.083 580 L HA -0.111 4.227 4.340 -0.004 0.000 0.209 580 L C 2.556 179.291 176.870 -0.226 0.000 1.083 580 L CA 1.069 55.773 54.840 -0.225 0.000 0.752 580 L CB -0.964 40.901 42.059 -0.323 0.000 0.899 580 L HN 0.466 nan 8.230 nan 0.000 0.433 581 G N 0.335 108.923 108.800 -0.354 0.000 2.442 581 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.219 581 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.219 581 G C 1.688 176.484 174.900 -0.172 0.000 1.141 581 G CA 0.973 45.858 45.100 -0.359 0.000 0.763 581 G HN 0.209 nan 8.290 nan 0.000 0.554 582 K N 0.511 120.851 120.400 -0.099 0.000 2.057 582 K HA 0.139 4.456 4.320 -0.004 0.000 0.206 582 K C 2.429 179.075 176.600 0.077 0.000 1.050 582 K CA 0.782 57.065 56.287 -0.008 0.000 0.935 582 K CB -0.560 31.978 32.500 0.063 0.000 0.715 582 K HN 0.348 nan 8.250 nan 0.000 0.439 583 L N 0.300 121.585 121.223 0.103 0.000 2.046 583 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 583 L C 2.650 179.579 176.870 0.100 0.000 1.077 583 L CA 1.498 56.452 54.840 0.189 0.000 0.747 583 L CB -0.534 41.566 42.059 0.068 0.000 0.896 583 L HN 0.301 nan 8.230 nan 0.000 0.432 584 Q N 0.396 120.193 119.800 -0.005 0.000 2.016 584 Q HA -0.180 4.158 4.340 -0.004 0.000 0.200 584 Q C 2.427 178.403 176.000 -0.040 0.000 0.978 584 Q CA 2.443 58.227 55.803 -0.031 0.000 0.833 584 Q CB -0.196 28.498 28.738 -0.074 0.000 0.895 584 Q HN 0.514 nan 8.270 nan 0.000 0.427 585 S N -1.707 113.952 115.700 -0.068 0.000 2.345 585 S HA -0.103 4.365 4.470 -0.004 0.000 0.220 585 S C 1.991 176.518 174.600 -0.122 0.000 1.031 585 S CA 1.516 59.666 58.200 -0.084 0.000 0.996 585 S CB -0.801 62.346 63.200 -0.088 0.000 0.882 585 S HN 0.431 nan 8.310 nan 0.000 0.445 586 T N 0.279 114.708 114.554 -0.208 0.000 2.939 586 T HA 0.199 4.547 4.350 -0.004 0.000 0.254 586 T C 1.234 175.662 174.700 -0.454 0.000 1.041 586 T CA 0.971 62.826 62.100 -0.408 0.000 1.142 586 T CB -0.385 68.061 68.868 -0.703 0.000 0.874 586 T HN 0.577 nan 8.240 nan 0.000 0.452 587 Y N -0.002 120.307 120.300 0.016 0.000 2.500 587 Y HA 0.303 4.851 4.550 -0.004 0.000 0.270 587 Y C 1.853 177.764 175.900 0.018 0.000 1.134 587 Y CA -0.266 57.857 58.100 0.039 0.000 1.293 587 Y CB 0.188 38.678 38.460 0.050 0.000 1.063 587 Y HN 0.125 nan 8.280 nan 0.000 0.534 588 I N -0.267 120.358 120.570 0.091 0.000 3.341 588 I HA -0.030 4.137 4.170 -0.004 0.000 0.243 588 I C 1.906 178.023 176.117 0.001 0.000 1.094 588 I CA 0.784 62.107 61.300 0.038 0.000 1.507 588 I CB -1.037 36.974 38.000 0.017 0.000 1.441 588 I HN 0.138 nan 8.210 nan 0.000 0.465 589 E N 1.319 121.508 120.200 -0.017 0.000 2.051 589 E HA -0.138 4.210 4.350 -0.004 0.000 0.192 589 E C 2.156 178.736 176.600 -0.032 0.000 0.991 589 E CA 1.354 57.738 56.400 -0.027 0.000 0.799 589 E CB -0.347 29.333 29.700 -0.034 0.000 0.748 589 E HN 0.554 nan 8.360 nan 0.000 0.449 590 G N 1.469 110.241 108.800 -0.048 0.000 2.418 590 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 590 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 590 G C 1.558 176.442 174.900 -0.026 0.000 1.158 590 G CA 0.415 45.483 45.100 -0.055 0.000 0.771 590 G HN 0.082 nan 8.290 nan 0.000 0.545 591 L N 0.384 121.607 121.223 -0.000 0.000 2.056 591 L HA 0.181 4.519 4.340 -0.004 0.000 0.207 591 L C 2.760 179.625 176.870 -0.008 0.000 1.078 591 L CA 1.174 56.030 54.840 0.027 0.000 0.749 591 L CB -0.497 41.602 42.059 0.067 0.000 0.901 591 L HN 0.185 nan 8.230 nan 0.000 0.433 592 L N -0.796 120.416 121.223 -0.020 0.000 2.127 592 L HA -0.256 4.082 4.340 -0.004 0.000 0.211 592 L C 2.422 179.278 176.870 -0.024 0.000 1.089 592 L CA 1.271 56.093 54.840 -0.029 0.000 0.757 592 L CB -0.530 41.511 42.059 -0.029 0.000 0.899 592 L HN 0.255 nan 8.230 nan 0.000 0.434 593 K N -0.366 120.021 120.400 -0.021 0.000 2.211 593 K HA -0.093 4.225 4.320 -0.004 0.000 0.203 593 K C 1.657 178.247 176.600 -0.017 0.000 1.050 593 K CA 1.427 57.702 56.287 -0.020 0.000 0.945 593 K CB 0.023 32.509 32.500 -0.022 0.000 0.732 593 K HN 0.371 nan 8.250 nan 0.000 0.451 594 V N -2.432 117.474 119.914 -0.013 0.000 3.578 594 V HA 0.149 4.267 4.120 -0.004 0.000 0.290 594 V C 0.608 176.701 176.094 -0.002 0.000 1.376 594 V CA -0.504 61.792 62.300 -0.007 0.000 1.083 594 V CB 0.126 31.948 31.823 -0.001 0.000 0.911 594 V HN -0.202 nan 8.190 nan 0.000 0.433 595 V N 3.175 123.081 119.914 -0.013 0.000 2.572 595 V HA 0.275 4.392 4.120 -0.004 0.000 0.291 595 V C 0.834 176.929 176.094 0.002 0.000 1.039 595 V CA -0.343 61.946 62.300 -0.018 0.000 1.055 595 V CB 0.585 32.383 31.823 -0.042 0.000 0.969 595 V HN 0.490 nan 8.190 nan 0.000 0.482 596 R N 5.818 126.337 120.500 0.031 0.000 2.421 596 R HA 0.128 4.466 4.340 -0.004 0.000 0.305 596 R C -1.715 174.599 176.300 0.024 0.000 1.039 596 R CA -1.544 54.585 56.100 0.050 0.000 1.003 596 R CB 0.395 30.775 30.300 0.133 0.000 0.959 596 R HN 0.485 nan 8.270 nan 0.000 0.427 597 P HA -0.212 nan 4.420 nan 0.000 0.217 597 P C 0.726 178.030 177.300 0.007 0.000 1.148 597 P CA 1.399 64.500 63.100 0.002 0.000 0.828 597 P CB 0.263 31.962 31.700 -0.002 0.000 0.783 598 D N -1.532 118.881 120.400 0.021 0.000 2.146 598 D HA -0.097 4.541 4.640 -0.004 0.000 0.209 598 D C 1.691 178.003 176.300 0.019 0.000 0.973 598 D CA 2.085 56.098 54.000 0.023 0.000 0.860 598 D CB -1.663 39.160 40.800 0.037 0.000 1.015 598 D HN 0.188 nan 8.370 nan 0.000 0.465 599 T N -2.854 111.723 114.554 0.038 0.000 3.067 599 T HA 0.059 4.406 4.350 -0.004 0.000 0.261 599 T C 0.772 175.466 174.700 -0.010 0.000 1.110 599 T CA 0.115 62.226 62.100 0.018 0.000 1.113 599 T CB -0.106 68.792 68.868 0.051 0.000 0.917 599 T HN -0.048 nan 8.240 nan 0.000 0.499 600 K N 0.583 120.979 120.400 -0.006 0.000 3.160 600 K HA -0.106 4.212 4.320 -0.004 0.000 0.280 600 K C -0.441 176.122 176.600 -0.060 0.000 1.154 600 K CA 0.742 57.009 56.287 -0.034 0.000 0.822 600 K CB -1.916 30.558 32.500 -0.044 0.000 1.239 600 K HN 0.600 nan 8.250 nan 0.000 0.489 601 K N 0.119 120.485 120.400 -0.056 0.000 2.166 601 K HA 0.582 4.899 4.320 -0.004 0.000 0.245 601 K C 0.237 176.730 176.600 -0.180 0.000 0.967 601 K CA -0.839 55.356 56.287 -0.154 0.000 0.863 601 K CB 2.039 34.389 32.500 -0.251 0.000 1.107 601 K HN 0.023 nan 8.250 nan 0.000 0.436 602 V N -0.916 118.850 119.914 -0.247 0.000 2.513 602 V HA 0.421 4.538 4.120 -0.004 0.000 0.299 602 V C -0.641 175.229 176.094 -0.373 0.000 1.035 602 V CA -0.686 61.513 62.300 -0.169 0.000 0.889 602 V CB 1.476 33.287 31.823 -0.020 0.000 0.988 602 V HN 0.713 nan 8.190 nan 0.000 0.440 603 H N 2.527 121.525 119.070 -0.120 0.000 2.697 603 H HA 0.384 4.937 4.556 -0.004 0.000 0.270 603 H C 0.297 175.516 175.328 -0.182 0.000 1.188 603 H CA -0.171 55.718 56.048 -0.265 0.000 1.322 603 H CB 1.617 30.971 29.762 -0.680 0.000 1.405 603 H HN 0.879 nan 8.280 nan 0.000 0.502 604 T N 2.572 117.092 114.554 -0.056 0.000 2.766 604 T HA 0.346 4.693 4.350 -0.004 0.000 0.295 604 T C 0.567 175.238 174.700 -0.049 0.000 1.024 604 T CA -0.295 61.727 62.100 -0.129 0.000 1.018 604 T CB 0.332 68.979 68.868 -0.368 0.000 1.002 604 T HN 0.420 nan 8.240 nan 0.000 0.532 605 I N 2.717 123.192 120.570 -0.159 0.000 2.410 605 I HA 0.315 4.483 4.170 -0.004 0.000 0.286 605 I C -0.934 175.095 176.117 -0.146 0.000 1.009 605 I CA -0.701 60.553 61.300 -0.077 0.000 1.111 605 I CB 1.426 39.328 38.000 -0.164 0.000 1.262 605 I HN 0.565 nan 8.210 nan 0.000 0.443 606 F N 4.898 124.918 119.950 0.118 0.000 2.413 606 F HA 0.217 4.741 4.527 -0.004 0.000 0.359 606 F C 0.954 176.785 175.800 0.052 0.000 1.122 606 F CA -0.354 57.691 58.000 0.075 0.000 1.160 606 F CB 0.408 39.449 39.000 0.067 0.000 1.146 606 F HN 0.445 nan 8.300 nan 0.000 0.514 607 N N 3.898 122.705 118.700 0.177 0.000 2.401 607 N HA -0.018 4.720 4.740 -0.004 0.000 0.255 607 N C 0.587 176.112 175.510 0.026 0.000 1.110 607 N CA 0.287 53.383 53.050 0.077 0.000 0.949 607 N CB 0.915 39.426 38.487 0.041 0.000 1.110 607 N HN 0.755 nan 8.380 nan 0.000 0.490 608 Q N 2.725 122.494 119.800 -0.051 0.000 2.425 608 Q HA 0.178 4.516 4.340 -0.004 0.000 0.204 608 Q C -0.256 175.437 176.000 -0.512 0.000 0.933 608 Q CA 0.200 55.914 55.803 -0.149 0.000 0.939 608 Q CB 0.351 29.030 28.738 -0.098 0.000 1.044 608 Q HN 0.634 nan 8.270 nan 0.000 0.513 609 A N 0.594 123.042 122.820 -0.620 0.000 3.105 609 A HA 0.334 4.652 4.320 -0.004 0.000 0.297 609 A C 0.021 177.215 177.584 -0.651 0.000 0.977 609 A CA -0.363 50.922 52.037 -1.253 0.000 1.020 609 A CB 0.138 18.735 19.000 -0.672 0.000 1.098 609 A HN 0.446 nan 8.150 nan 0.000 0.497 610 L N -0.430 120.576 121.223 -0.361 0.000 2.664 610 L HA 0.248 4.586 4.340 -0.004 0.000 0.198 610 L C 1.262 178.239 176.870 0.179 0.000 1.057 610 L CA 1.004 55.847 54.840 0.005 0.000 0.871 610 L CB 0.406 42.473 42.059 0.014 0.000 1.364 610 L HN 0.429 nan 8.230 nan 0.000 0.483 611 T N -1.490 113.177 114.554 0.187 0.000 2.926 611 T HA 0.019 4.367 4.350 -0.004 0.000 0.307 611 T C 0.746 175.589 174.700 0.238 0.000 1.059 611 T CA -0.375 61.840 62.100 0.192 0.000 1.122 611 T CB 0.904 69.860 68.868 0.147 0.000 0.972 611 T HN 0.252 nan 8.240 nan 0.000 0.545 612 Q N 1.542 121.416 119.800 0.124 0.000 2.472 612 Q HA 0.032 4.369 4.340 -0.004 0.000 0.208 612 Q C 2.089 178.098 176.000 0.015 0.000 0.958 612 Q CA 1.284 57.126 55.803 0.064 0.000 0.932 612 Q CB -0.216 28.540 28.738 0.029 0.000 1.007 612 Q HN 1.035 nan 8.270 nan 0.000 0.508 613 T N -5.167 109.408 114.554 0.035 0.000 3.023 613 T HA 0.411 4.758 4.350 -0.004 0.000 0.253 613 T C 1.271 175.986 174.700 0.025 0.000 1.038 613 T CA 0.541 62.645 62.100 0.006 0.000 0.962 613 T CB 0.804 69.667 68.868 -0.008 0.000 1.018 613 T HN 0.282 nan 8.240 nan 0.000 0.521 614 G N 1.523 110.383 108.800 0.100 0.000 2.179 614 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.220 614 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.220 614 G C 0.202 175.198 174.900 0.160 0.000 0.990 614 G CA -0.374 44.813 45.100 0.145 0.000 0.646 614 G HN 0.620 nan 8.290 nan 0.000 0.517 615 R N -0.328 120.255 120.500 0.137 0.000 2.649 615 R HA 0.666 5.003 4.340 -0.004 0.000 0.270 615 R C 0.838 177.243 176.300 0.176 0.000 1.105 615 R CA -0.303 55.887 56.100 0.151 0.000 1.193 615 R CB 0.412 30.783 30.300 0.119 0.000 1.120 615 R HN 0.255 nan 8.270 nan 0.000 0.561 616 L N 0.079 121.421 121.223 0.198 0.000 2.431 616 L HA 0.391 4.728 4.340 -0.004 0.000 0.260 616 L C 0.396 177.419 176.870 0.255 0.000 1.098 616 L CA -0.412 54.537 54.840 0.181 0.000 0.800 616 L CB 1.482 43.628 42.059 0.146 0.000 1.210 616 L HN 0.728 nan 8.230 nan 0.000 0.465 617 S N -0.681 115.161 115.700 0.237 0.000 2.632 617 S HA 0.693 5.160 4.470 -0.004 0.000 0.289 617 S C -0.871 173.853 174.600 0.206 0.000 1.115 617 S CA -0.705 57.626 58.200 0.218 0.000 0.889 617 S CB 2.019 65.306 63.200 0.144 0.000 1.116 617 S HN 0.532 nan 8.310 nan 0.000 0.486 618 S N 0.653 116.424 115.700 0.117 0.000 2.547 618 S HA 0.834 5.301 4.470 -0.004 0.000 0.281 618 S C -0.834 173.743 174.600 -0.038 0.000 1.118 618 S CA -0.166 58.011 58.200 -0.038 0.000 0.947 618 S CB 1.250 64.398 63.200 -0.087 0.000 1.053 618 S HN 1.440 nan 8.310 nan 0.000 0.482 619 T N 0.565 115.067 114.554 -0.086 0.000 2.883 619 T HA 0.618 4.966 4.350 -0.004 0.000 0.301 619 T C -0.856 173.807 174.700 -0.061 0.000 1.158 619 T CA -0.773 61.298 62.100 -0.048 0.000 1.007 619 T CB 1.145 69.996 68.868 -0.029 0.000 1.186 619 T HN 0.710 nan 8.240 nan 0.000 0.499 620 E N 1.147 121.327 120.200 -0.034 0.000 2.222 620 E HA -0.129 4.218 4.350 -0.004 0.000 0.189 620 E C -2.372 174.218 176.600 -0.016 0.000 1.415 620 E CA 0.248 56.633 56.400 -0.025 0.000 0.689 620 E CB -1.061 28.620 29.700 -0.032 0.000 1.107 620 E HN 0.623 nan 8.360 nan 0.000 0.350 621 P HA 0.117 nan 4.420 nan 0.000 0.285 621 P C -0.639 176.665 177.300 0.007 0.000 1.285 621 P CA -0.712 62.399 63.100 0.020 0.000 0.854 621 P CB 0.873 32.620 31.700 0.078 0.000 1.180 622 N N 1.043 119.764 118.700 0.035 0.000 2.402 622 N HA 0.090 4.827 4.740 -0.004 0.000 0.252 622 N C 0.309 175.878 175.510 0.099 0.000 1.118 622 N CA 0.029 53.106 53.050 0.045 0.000 0.945 622 N CB -0.607 37.923 38.487 0.072 0.000 1.147 622 N HN 0.309 nan 8.380 nan 0.000 0.495 623 L N 2.642 123.896 121.223 0.051 0.000 2.685 623 L HA 0.174 4.512 4.340 -0.004 0.000 0.233 623 L C 1.000 177.953 176.870 0.139 0.000 1.173 623 L CA 0.156 55.050 54.840 0.091 0.000 0.961 623 L CB 0.014 42.075 42.059 0.003 0.000 1.217 623 L HN 0.540 nan 8.230 nan 0.000 0.478 624 Q N 0.582 120.459 119.800 0.128 0.000 2.194 624 Q HA 0.100 4.437 4.340 -0.004 0.000 0.214 624 Q C 0.354 176.440 176.000 0.143 0.000 0.838 624 Q CA -0.048 55.818 55.803 0.105 0.000 0.972 624 Q CB 0.479 29.231 28.738 0.024 0.000 1.131 624 Q HN 0.428 nan 8.270 nan 0.000 0.498 625 N N -0.342 118.458 118.700 0.167 0.000 2.466 625 N HA 0.064 4.801 4.740 -0.004 0.000 0.272 625 N C -0.613 174.974 175.510 0.129 0.000 1.455 625 N CA -0.221 52.929 53.050 0.166 0.000 0.875 625 N CB 0.368 38.981 38.487 0.209 0.000 1.372 625 N HN -0.067 nan 8.380 nan 0.000 0.492 626 I N 1.697 122.279 120.570 0.019 0.000 2.556 626 I HA 0.279 4.447 4.170 -0.004 0.000 0.284 626 I C -1.779 174.117 176.117 -0.369 0.000 1.114 626 I CA -1.911 59.258 61.300 -0.218 0.000 1.418 626 I CB -0.029 37.823 38.000 -0.247 0.000 1.394 626 I HN -0.064 nan 8.210 nan 0.000 0.552 627 P HA 0.096 nan 4.420 nan 0.000 0.266 627 P C 0.642 177.772 177.300 -0.283 0.000 1.186 627 P CA 0.445 63.324 63.100 -0.369 0.000 0.767 627 P CB 1.028 32.478 31.700 -0.416 0.000 0.820 628 I N 0.324 120.783 120.570 -0.186 0.000 5.294 628 I HA 0.028 4.196 4.170 -0.004 0.000 0.370 628 I C 1.555 177.617 176.117 -0.092 0.000 1.158 628 I CA -0.043 61.158 61.300 -0.164 0.000 1.569 628 I CB 0.307 38.189 38.000 -0.197 0.000 1.944 628 I HN 0.075 nan 8.210 nan 0.000 0.654 629 R N 1.443 121.907 120.500 -0.060 0.000 2.070 629 R HA 0.139 4.476 4.340 -0.004 0.000 0.233 629 R C 0.561 176.851 176.300 -0.016 0.000 1.137 629 R CA 1.132 57.219 56.100 -0.022 0.000 0.945 629 R CB -0.579 29.724 30.300 0.005 0.000 0.845 629 R HN 0.274 nan 8.270 nan 0.000 0.430 630 L N 1.146 122.359 121.223 -0.016 0.000 2.309 630 L HA 0.171 4.509 4.340 -0.004 0.000 0.282 630 L C 1.546 178.415 176.870 -0.003 0.000 1.036 630 L CA -0.558 54.281 54.840 -0.002 0.000 0.806 630 L CB 1.693 43.760 42.059 0.012 0.000 1.220 630 L HN -0.020 nan 8.230 nan 0.000 0.429 631 E N 2.061 122.269 120.200 0.013 0.000 2.114 631 E HA -0.264 4.083 4.350 -0.004 0.000 0.199 631 E C 1.520 178.131 176.600 0.019 0.000 1.008 631 E CA 2.021 58.442 56.400 0.034 0.000 0.810 631 E CB 0.238 29.960 29.700 0.036 0.000 0.739 631 E HN 0.666 nan 8.360 nan 0.000 0.456 632 E N -0.922 119.284 120.200 0.009 0.000 2.085 632 E HA -0.096 4.252 4.350 -0.004 0.000 0.194 632 E C 2.027 178.607 176.600 -0.032 0.000 0.994 632 E CA 1.394 57.791 56.400 -0.005 0.000 0.801 632 E CB -0.590 29.123 29.700 0.022 0.000 0.743 632 E HN 0.431 nan 8.360 nan 0.000 0.453 633 G N 0.214 108.989 108.800 -0.041 0.000 2.453 633 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.215 633 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.215 633 G C 1.528 176.360 174.900 -0.114 0.000 1.147 633 G CA 0.325 45.370 45.100 -0.092 0.000 0.802 633 G HN 0.093 nan 8.290 nan 0.000 0.535 634 R N 0.503 120.966 120.500 -0.061 0.000 2.127 634 R HA -0.047 4.290 4.340 -0.004 0.000 0.238 634 R C 2.227 178.548 176.300 0.035 0.000 1.134 634 R CA 1.059 57.153 56.100 -0.010 0.000 0.975 634 R CB -0.047 30.302 30.300 0.083 0.000 0.865 634 R HN 0.048 nan 8.270 nan 0.000 0.447 635 K N 0.608 120.960 120.400 -0.079 0.000 2.218 635 K HA -0.151 4.166 4.320 -0.004 0.000 0.205 635 K C 1.897 178.402 176.600 -0.159 0.000 1.046 635 K CA 0.812 56.934 56.287 -0.274 0.000 0.933 635 K CB -0.202 32.165 32.500 -0.222 0.000 0.728 635 K HN 0.297 nan 8.250 nan 0.000 0.454 636 I N 1.091 121.618 120.570 -0.071 0.000 2.248 636 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 636 I C 2.029 178.228 176.117 0.137 0.000 1.107 636 I CA 1.344 62.650 61.300 0.010 0.000 1.373 636 I CB -0.785 37.208 38.000 -0.011 0.000 1.055 636 I HN 0.205 nan 8.210 nan 0.000 0.418 637 R N 0.416 120.988 120.500 0.120 0.000 2.241 637 R HA -0.154 4.184 4.340 -0.004 0.000 0.224 637 R C 1.999 178.514 176.300 0.358 0.000 1.101 637 R CA 0.631 56.899 56.100 0.281 0.000 0.995 637 R CB -0.255 30.008 30.300 -0.062 0.000 0.870 637 R HN 0.569 nan 8.270 nan 0.000 0.463 638 Q N -0.006 119.877 119.800 0.138 0.000 2.364 638 Q HA -0.045 4.292 4.340 -0.004 0.000 0.207 638 Q C 1.809 177.868 176.000 0.099 0.000 0.970 638 Q CA 1.168 57.021 55.803 0.083 0.000 0.888 638 Q CB 0.096 28.751 28.738 -0.138 0.000 0.951 638 Q HN 0.348 nan 8.270 nan 0.000 0.469 639 A N -0.018 122.847 122.820 0.076 0.000 2.208 639 A HA 0.040 4.357 4.320 -0.004 0.000 0.209 639 A C 0.124 177.615 177.584 -0.155 0.000 1.161 639 A CA 0.143 52.134 52.037 -0.076 0.000 0.782 639 A CB 0.085 18.968 19.000 -0.194 0.000 0.816 639 A HN 0.163 nan 8.150 nan 0.000 0.477 640 F N 0.618 120.677 119.950 0.181 0.000 2.334 640 F HA 0.455 4.979 4.527 -0.004 0.000 0.367 640 F C 0.326 176.230 175.800 0.173 0.000 1.115 640 F CA -0.599 57.521 58.000 0.200 0.000 1.116 640 F CB 1.414 40.638 39.000 0.372 0.000 1.230 640 F HN 0.059 nan 8.300 nan 0.000 0.484 641 V N 1.661 121.701 119.914 0.210 0.000 3.113 641 V HA 0.758 4.875 4.120 -0.004 0.000 0.316 641 V C -2.817 173.353 176.094 0.127 0.000 1.125 641 V CA -3.270 59.127 62.300 0.162 0.000 1.026 641 V CB 1.818 33.698 31.823 0.095 0.000 1.080 641 V HN 0.306 nan 8.190 nan 0.000 0.444 642 P HA 0.199 nan 4.420 nan 0.000 0.269 642 P C 0.688 177.996 177.300 0.014 0.000 1.215 642 P CA 0.298 63.476 63.100 0.129 0.000 0.780 642 P CB 0.750 32.581 31.700 0.217 0.000 0.898 643 S N -0.121 115.538 115.700 -0.069 0.000 2.562 643 S HA 0.064 4.532 4.470 -0.004 0.000 0.221 643 S C 0.360 174.762 174.600 -0.330 0.000 0.975 643 S CA 0.357 58.450 58.200 -0.179 0.000 0.918 643 S CB -0.378 62.716 63.200 -0.176 0.000 0.772 643 S HN 0.470 nan 8.310 nan 0.000 0.531 644 E N 0.709 120.620 120.200 -0.483 0.000 2.393 644 E HA 0.467 4.815 4.350 -0.004 0.000 0.273 644 E C -1.140 175.285 176.600 -0.292 0.000 0.918 644 E CA -0.789 55.261 56.400 -0.584 0.000 0.773 644 E CB 2.128 31.079 29.700 -1.249 0.000 1.275 644 E HN 0.126 nan 8.360 nan 0.000 0.451 645 S N 1.839 117.450 115.700 -0.149 0.000 2.560 645 S HA 0.018 4.486 4.470 -0.004 0.000 0.284 645 S C -0.118 174.574 174.600 0.153 0.000 1.327 645 S CA 0.044 58.249 58.200 0.009 0.000 1.055 645 S CB 0.112 63.318 63.200 0.009 0.000 0.868 645 S HN 0.675 nan 8.310 nan 0.000 0.506 646 D N -0.732 119.779 120.400 0.185 0.000 3.041 646 D HA -0.132 4.506 4.640 -0.004 0.000 0.220 646 D C -0.875 175.640 176.300 0.358 0.000 1.157 646 D CA 1.014 55.152 54.000 0.231 0.000 0.876 646 D CB -1.170 39.746 40.800 0.193 0.000 1.107 646 D HN 0.521 nan 8.370 nan 0.000 0.422 647 W N 0.137 121.447 121.300 0.016 0.000 2.576 647 W HA 0.740 5.398 4.660 -0.004 0.000 0.360 647 W C 0.585 177.127 176.519 0.037 0.000 1.109 647 W CA -0.431 56.917 57.345 0.005 0.000 1.237 647 W CB 0.715 30.168 29.460 -0.013 0.000 1.369 647 W HN -0.181 nan 8.180 nan 0.000 0.609 648 L N 2.574 123.929 121.223 0.221 0.000 2.359 648 L HA 0.506 4.844 4.340 -0.004 0.000 0.256 648 L C -0.698 176.297 176.870 0.208 0.000 1.026 648 L CA -1.343 53.623 54.840 0.210 0.000 0.828 648 L CB 1.762 43.946 42.059 0.208 0.000 1.406 648 L HN -0.004 nan 8.230 nan 0.000 0.413 649 I N 1.410 122.122 120.570 0.237 0.000 2.353 649 I HA 0.294 4.462 4.170 -0.004 0.000 0.293 649 I C -0.717 175.574 176.117 0.290 0.000 0.992 649 I CA 0.002 61.432 61.300 0.217 0.000 1.268 649 I CB 1.099 39.221 38.000 0.204 0.000 1.387 649 I HN 0.353 nan 8.210 nan 0.000 0.478 650 F N 5.692 125.696 119.950 0.090 0.000 2.493 650 F HA 0.717 5.242 4.527 -0.004 0.000 0.329 650 F C -0.382 175.474 175.800 0.094 0.000 1.126 650 F CA -0.479 57.594 58.000 0.122 0.000 0.937 650 F CB 1.468 40.472 39.000 0.006 0.000 1.146 650 F HN 0.504 nan 8.300 nan 0.000 0.442 651 A N 4.712 127.442 122.820 -0.150 0.000 2.343 651 A HA 0.901 5.219 4.320 -0.004 0.000 0.316 651 A C -1.449 176.069 177.584 -0.110 0.000 1.104 651 A CA -0.355 51.682 52.037 0.001 0.000 0.768 651 A CB 1.013 20.109 19.000 0.159 0.000 1.213 651 A HN 1.160 nan 8.150 nan 0.000 0.456 652 A N 3.018 125.858 122.820 0.034 0.000 2.356 652 A HA 0.763 5.080 4.320 -0.004 0.000 0.310 652 A C -1.103 176.476 177.584 -0.008 0.000 1.075 652 A CA -0.519 51.531 52.037 0.022 0.000 0.746 652 A CB 0.953 20.018 19.000 0.109 0.000 1.221 652 A HN 0.905 nan 8.150 nan 0.000 0.443 653 D N 1.447 121.835 120.400 -0.020 0.000 2.619 653 D HA 0.394 5.032 4.640 -0.004 0.000 0.241 653 D C -1.216 175.068 176.300 -0.027 0.000 1.087 653 D CA -0.323 53.679 54.000 0.004 0.000 0.851 653 D CB 0.952 41.803 40.800 0.084 0.000 1.474 653 D HN 0.414 nan 8.370 nan 0.000 0.478 654 Y N 0.436 120.764 120.300 0.046 0.000 2.411 654 Y HA 0.175 4.722 4.550 -0.004 0.000 0.333 654 Y C 1.368 177.283 175.900 0.025 0.000 1.186 654 Y CA 0.147 58.261 58.100 0.023 0.000 1.381 654 Y CB 1.277 39.737 38.460 -0.001 0.000 1.273 654 Y HN 0.309 nan 8.280 nan 0.000 0.546 655 S N 4.103 119.915 115.700 0.187 0.000 2.422 655 S HA 0.130 4.598 4.470 -0.004 0.000 0.298 655 S C -0.392 174.261 174.600 0.088 0.000 1.118 655 S CA -0.725 57.550 58.200 0.126 0.000 1.083 655 S CB 0.121 63.384 63.200 0.105 0.000 0.971 655 S HN 0.729 nan 8.310 nan 0.000 0.478 656 Q N 2.756 122.609 119.800 0.088 0.000 2.435 656 Q HA -0.222 4.115 4.340 -0.004 0.000 0.312 656 Q C 0.681 176.622 176.000 -0.098 0.000 1.333 656 Q CA 0.773 56.603 55.803 0.045 0.000 0.883 656 Q CB -2.173 26.649 28.738 0.140 0.000 1.170 656 Q HN 0.915 nan 8.270 nan 0.000 0.443 657 I N -0.663 119.860 120.570 -0.077 0.000 2.286 657 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 657 I C 2.054 178.049 176.117 -0.203 0.000 1.115 657 I CA 1.560 62.743 61.300 -0.196 0.000 1.392 657 I CB 0.205 38.034 38.000 -0.285 0.000 1.065 657 I HN 0.341 nan 8.210 nan 0.000 0.418 658 E N 0.517 120.644 120.200 -0.121 0.000 2.077 658 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 658 E C 2.264 178.812 176.600 -0.086 0.000 0.989 658 E CA 1.370 57.714 56.400 -0.094 0.000 0.800 658 E CB -0.151 29.522 29.700 -0.046 0.000 0.746 658 E HN 0.539 nan 8.360 nan 0.000 0.452 659 L N 0.358 121.550 121.223 -0.052 0.000 2.201 659 L HA -0.129 4.208 4.340 -0.004 0.000 0.212 659 L C 2.510 179.300 176.870 -0.134 0.000 1.105 659 L CA 0.830 55.686 54.840 0.027 0.000 0.775 659 L CB -0.174 42.045 42.059 0.265 0.000 0.913 659 L HN 0.041 nan 8.230 nan 0.000 0.440 660 R N -0.904 119.293 120.500 -0.506 0.000 2.090 660 R HA -0.093 4.245 4.340 -0.004 0.000 0.228 660 R C 2.247 178.385 176.300 -0.269 0.000 1.110 660 R CA 0.905 56.598 56.100 -0.677 0.000 0.973 660 R CB -0.305 29.547 30.300 -0.746 0.000 0.869 660 R HN 0.131 nan 8.270 nan 0.000 0.440 661 V N 1.360 121.143 119.914 -0.218 0.000 2.343 661 V HA -0.222 3.895 4.120 -0.004 0.000 0.247 661 V C 2.141 178.182 176.094 -0.090 0.000 1.051 661 V CA 1.457 63.672 62.300 -0.141 0.000 1.036 661 V CB -0.402 31.327 31.823 -0.156 0.000 0.654 661 V HN 0.246 nan 8.190 nan 0.000 0.451 662 L N 1.034 122.190 121.223 -0.112 0.000 2.046 662 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 662 L C 2.462 179.276 176.870 -0.092 0.000 1.077 662 L CA 2.431 57.180 54.840 -0.152 0.000 0.747 662 L CB -1.065 40.944 42.059 -0.084 0.000 0.896 662 L HN 0.221 nan 8.230 nan 0.000 0.432 663 A N -1.246 121.581 122.820 0.012 0.000 1.908 663 A HA -0.331 3.986 4.320 -0.004 0.000 0.218 663 A C 2.295 179.905 177.584 0.043 0.000 1.181 663 A CA 1.983 54.070 52.037 0.084 0.000 0.627 663 A CB -1.115 18.012 19.000 0.212 0.000 0.818 663 A HN 0.766 nan 8.150 nan 0.000 0.445 664 H N -0.225 118.807 119.070 -0.063 0.000 2.293 664 H HA -0.032 4.522 4.556 -0.004 0.000 0.300 664 H C 1.765 177.048 175.328 -0.076 0.000 1.082 664 H CA 2.124 58.133 56.048 -0.065 0.000 1.308 664 H CB -0.247 29.460 29.762 -0.091 0.000 1.375 664 H HN 0.410 nan 8.280 nan 0.000 0.495 665 I N 0.149 120.639 120.570 -0.134 0.000 2.252 665 I HA -0.198 3.970 4.170 -0.004 0.000 0.245 665 I C 2.564 178.562 176.117 -0.199 0.000 1.102 665 I CA 1.111 62.286 61.300 -0.209 0.000 1.385 665 I CB -0.396 37.458 38.000 -0.242 0.000 1.064 665 I HN 0.441 nan 8.210 nan 0.000 0.414 666 A N -0.381 122.314 122.820 -0.208 0.000 2.119 666 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 666 A C 1.076 178.657 177.584 -0.006 0.000 1.152 666 A CA 0.313 52.317 52.037 -0.055 0.000 0.708 666 A CB -0.338 18.652 19.000 -0.016 0.000 0.805 666 A HN 0.510 nan 8.150 nan 0.000 0.460 667 E N 0.432 120.601 120.200 -0.051 0.000 2.297 667 E HA -0.187 4.161 4.350 -0.004 0.000 0.228 667 E C -0.634 175.984 176.600 0.030 0.000 1.213 667 E CA 0.630 57.013 56.400 -0.029 0.000 0.712 667 E CB -1.280 28.391 29.700 -0.049 0.000 1.202 667 E HN 0.726 nan 8.360 nan 0.000 0.376 668 D N 0.493 120.934 120.400 0.068 0.000 2.325 668 D HA 0.001 4.639 4.640 -0.004 0.000 0.251 668 D C 0.751 177.115 176.300 0.108 0.000 1.196 668 D CA -0.300 53.768 54.000 0.113 0.000 0.866 668 D CB 0.793 41.706 40.800 0.189 0.000 1.101 668 D HN 0.018 nan 8.370 nan 0.000 0.476 669 D N 3.284 123.727 120.400 0.070 0.000 2.116 669 D HA -0.210 4.428 4.640 -0.004 0.000 0.193 669 D C 1.503 177.837 176.300 0.057 0.000 0.998 669 D CA 1.046 55.076 54.000 0.049 0.000 0.836 669 D CB 0.009 40.819 40.800 0.017 0.000 0.951 669 D HN 0.477 nan 8.370 nan 0.000 0.449 670 N N 0.069 118.800 118.700 0.051 0.000 2.106 670 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 670 N C 1.686 177.302 175.510 0.176 0.000 1.029 670 N CA 0.510 53.574 53.050 0.024 0.000 0.848 670 N CB -0.382 37.987 38.487 -0.197 0.000 1.007 670 N HN 0.060 nan 8.380 nan 0.000 0.423 671 L N 0.422 121.846 121.223 0.334 0.000 2.093 671 L HA 0.069 4.407 4.340 -0.004 0.000 0.208 671 L C 2.190 179.181 176.870 0.201 0.000 1.085 671 L CA 1.393 56.392 54.840 0.264 0.000 0.755 671 L CB -0.474 41.706 42.059 0.202 0.000 0.904 671 L HN 0.266 nan 8.230 nan 0.000 0.435 672 M N -1.211 118.503 119.600 0.190 0.000 2.132 672 M HA -0.200 4.278 4.480 -0.004 0.000 0.263 672 M C 2.146 178.534 176.300 0.147 0.000 1.065 672 M CA 1.763 57.177 55.300 0.190 0.000 1.122 672 M CB -0.325 32.350 32.600 0.126 0.000 1.365 672 M HN 0.226 nan 8.290 nan 0.000 0.411 673 E N 0.879 121.132 120.200 0.088 0.000 2.077 673 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 673 E C 1.812 178.424 176.600 0.021 0.000 0.989 673 E CA 1.816 58.245 56.400 0.049 0.000 0.800 673 E CB -0.153 29.560 29.700 0.021 0.000 0.746 673 E HN 0.390 nan 8.360 nan 0.000 0.452 674 A N -0.258 122.547 122.820 -0.025 0.000 1.883 674 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 674 A C 2.144 179.613 177.584 -0.191 0.000 1.186 674 A CA 1.583 53.528 52.037 -0.153 0.000 0.624 674 A CB -0.999 17.837 19.000 -0.274 0.000 0.822 674 A HN 0.415 nan 8.150 nan 0.000 0.444 675 F N -0.750 119.221 119.950 0.034 0.000 2.367 675 F HA -0.015 4.509 4.527 -0.004 0.000 0.298 675 F C 2.549 178.363 175.800 0.023 0.000 1.094 675 F CA 0.946 58.960 58.000 0.022 0.000 1.409 675 F CB -0.064 38.948 39.000 0.020 0.000 1.064 675 F HN 0.081 nan 8.300 nan 0.000 0.528 676 R N 0.114 120.723 120.500 0.181 0.000 2.148 676 R HA -0.061 4.277 4.340 -0.004 0.000 0.227 676 R C 1.774 178.121 176.300 0.077 0.000 1.103 676 R CA 0.926 57.094 56.100 0.114 0.000 0.983 676 R CB -0.179 30.172 30.300 0.085 0.000 0.874 676 R HN 0.242 nan 8.270 nan 0.000 0.451 677 R N 0.189 120.721 120.500 0.054 0.000 2.317 677 R HA -0.016 4.322 4.340 -0.004 0.000 0.208 677 R C -0.101 176.218 176.300 0.032 0.000 0.914 677 R CA 0.200 56.317 56.100 0.028 0.000 1.060 677 R CB 0.141 30.442 30.300 0.001 0.000 1.015 677 R HN 0.051 nan 8.270 nan 0.000 0.498 678 D N 1.000 121.439 120.400 0.066 0.000 2.708 678 D HA -0.166 4.472 4.640 -0.004 0.000 0.236 678 D C -0.717 175.600 176.300 0.027 0.000 1.146 678 D CA 0.541 54.592 54.000 0.086 0.000 0.662 678 D CB -1.024 39.824 40.800 0.080 0.000 1.059 678 D HN 0.183 nan 8.370 nan 0.000 0.428 679 L N -0.072 121.128 121.223 -0.039 0.000 2.472 679 L HA 0.191 4.529 4.340 -0.004 0.000 0.260 679 L C 1.260 178.079 176.870 -0.085 0.000 1.209 679 L CA -0.284 54.515 54.840 -0.068 0.000 0.817 679 L CB 0.305 42.302 42.059 -0.104 0.000 1.106 679 L HN 0.131 nan 8.230 nan 0.000 0.479 680 D N 1.329 121.694 120.400 -0.060 0.000 2.346 680 D HA -0.018 4.619 4.640 -0.004 0.000 0.260 680 D C 0.809 177.034 176.300 -0.125 0.000 1.252 680 D CA -0.182 53.782 54.000 -0.060 0.000 0.895 680 D CB 1.104 41.897 40.800 -0.012 0.000 1.097 680 D HN 0.401 nan 8.370 nan 0.000 0.489 681 I N 5.380 125.812 120.570 -0.230 0.000 2.454 681 I HA -0.247 3.921 4.170 -0.004 0.000 0.254 681 I C 1.802 177.814 176.117 -0.175 0.000 1.156 681 I CA 1.348 62.470 61.300 -0.298 0.000 1.433 681 I CB -0.218 37.565 38.000 -0.362 0.000 1.082 681 I HN 0.500 nan 8.210 nan 0.000 0.432 682 H N -0.780 118.293 119.070 0.005 0.000 2.403 682 H HA 0.019 4.573 4.556 -0.004 0.000 0.298 682 H C 2.210 177.541 175.328 0.004 0.000 1.059 682 H CA 1.749 57.799 56.048 0.004 0.000 1.363 682 H CB -0.911 28.852 29.762 0.003 0.000 1.410 682 H HN 0.263 nan 8.280 nan 0.000 0.528 683 T N 1.233 115.851 114.554 0.106 0.000 2.777 683 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 683 T C 2.112 176.836 174.700 0.040 0.000 1.040 683 T CA 1.652 63.792 62.100 0.066 0.000 1.141 683 T CB 0.088 68.980 68.868 0.039 0.000 0.868 683 T HN 0.159 nan 8.240 nan 0.000 0.444 684 K N 1.318 121.724 120.400 0.010 0.000 2.026 684 K HA -0.073 4.244 4.320 -0.004 0.000 0.208 684 K C 2.246 178.874 176.600 0.048 0.000 1.048 684 K CA 1.819 58.108 56.287 0.004 0.000 0.929 684 K CB -1.027 31.449 32.500 -0.040 0.000 0.713 684 K HN 0.216 nan 8.250 nan 0.000 0.439 685 T N 0.538 115.141 114.554 0.081 0.000 2.746 685 T HA -0.104 4.243 4.350 -0.004 0.000 0.267 685 T C 1.803 176.481 174.700 -0.037 0.000 1.039 685 T CA 1.456 63.628 62.100 0.118 0.000 1.142 685 T CB -0.554 68.399 68.868 0.141 0.000 0.866 685 T HN 0.410 nan 8.240 nan 0.000 0.444 686 A N 1.489 124.299 122.820 -0.016 0.000 1.883 686 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 686 A C 2.348 179.945 177.584 0.021 0.000 1.186 686 A CA 1.723 53.762 52.037 0.003 0.000 0.624 686 A CB -0.766 18.355 19.000 0.201 0.000 0.822 686 A HN 0.457 nan 8.150 nan 0.000 0.444 687 M N -0.593 119.025 119.600 0.030 0.000 2.106 687 M HA -0.212 4.266 4.480 -0.004 0.000 0.259 687 M C 1.600 177.874 176.300 -0.044 0.000 1.068 687 M CA 1.955 57.263 55.300 0.015 0.000 1.100 687 M CB -0.567 32.030 32.600 -0.004 0.000 1.351 687 M HN 0.353 nan 8.290 nan 0.000 0.404 688 D N 0.393 120.732 120.400 -0.102 0.000 2.091 688 D HA -0.075 4.563 4.640 -0.004 0.000 0.199 688 D C 1.861 178.037 176.300 -0.207 0.000 0.980 688 D CA 1.405 55.300 54.000 -0.175 0.000 0.831 688 D CB -0.425 40.212 40.800 -0.271 0.000 0.987 688 D HN 0.541 nan 8.370 nan 0.000 0.460 689 I N -2.534 117.850 120.570 -0.310 0.000 2.676 689 I HA -0.083 4.085 4.170 -0.004 0.000 0.259 689 I C 1.093 176.963 176.117 -0.412 0.000 1.194 689 I CA 1.113 62.160 61.300 -0.421 0.000 1.473 689 I CB -0.257 37.371 38.000 -0.619 0.000 1.096 689 I HN -0.224 nan 8.210 nan 0.000 0.443 690 F N 1.494 121.395 119.950 -0.082 0.000 2.695 690 F HA 0.313 4.838 4.527 -0.004 0.000 0.303 690 F C 0.710 176.483 175.800 -0.045 0.000 1.091 690 F CA -0.759 57.197 58.000 -0.072 0.000 1.300 690 F CB -0.609 38.334 39.000 -0.094 0.000 1.071 690 F HN 0.143 nan 8.300 nan 0.000 0.578 691 Q N 0.724 120.568 119.800 0.073 0.000 2.459 691 Q HA -0.116 4.222 4.340 -0.004 0.000 0.322 691 Q C -0.716 175.310 176.000 0.044 0.000 1.427 691 Q CA 0.485 56.307 55.803 0.033 0.000 0.861 691 Q CB -1.922 26.833 28.738 0.029 0.000 1.137 691 Q HN 0.312 nan 8.270 nan 0.000 0.394 692 V N -3.305 116.637 119.914 0.047 0.000 3.130 692 V HA 0.858 4.975 4.120 -0.004 0.000 0.310 692 V C 0.464 176.569 176.094 0.018 0.000 1.158 692 V CA -0.444 61.878 62.300 0.035 0.000 1.029 692 V CB 2.156 34.009 31.823 0.050 0.000 1.057 692 V HN 0.379 nan 8.190 nan 0.000 0.436 693 S N 0.092 115.798 115.700 0.009 0.000 2.634 693 S HA 0.270 4.738 4.470 -0.004 0.000 0.261 693 S C 0.982 175.586 174.600 0.007 0.000 1.271 693 S CA 0.627 58.828 58.200 0.001 0.000 0.985 693 S CB 0.937 64.136 63.200 -0.002 0.000 0.968 693 S HN 1.089 nan 8.310 nan 0.000 0.568 694 E N 0.420 120.621 120.200 0.002 0.000 2.085 694 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 694 E C 0.910 177.514 176.600 0.006 0.000 0.994 694 E CA 1.658 58.061 56.400 0.005 0.000 0.801 694 E CB -0.294 29.406 29.700 -0.000 0.000 0.743 694 E HN 0.714 nan 8.360 nan 0.000 0.453 695 D N 0.484 120.885 120.400 0.002 0.000 2.218 695 D HA -0.142 4.495 4.640 -0.004 0.000 0.204 695 D C 1.159 177.459 176.300 -0.000 0.000 0.976 695 D CA 0.965 54.966 54.000 0.000 0.000 0.853 695 D CB -0.085 40.714 40.800 -0.002 0.000 0.939 695 D HN 0.420 nan 8.370 nan 0.000 0.481 696 E N 0.014 120.215 120.200 0.003 0.000 2.489 696 E HA 0.055 4.402 4.350 -0.004 0.000 0.193 696 E C 0.088 176.689 176.600 0.002 0.000 1.057 696 E CA -0.114 56.286 56.400 0.000 0.000 0.866 696 E CB 0.862 30.564 29.700 0.002 0.000 0.916 696 E HN -0.003 nan 8.360 nan 0.000 0.500 697 V N 3.112 123.034 119.914 0.013 0.000 2.439 697 V HA 0.014 4.132 4.120 -0.004 0.000 0.271 697 V C 0.759 176.853 176.094 0.000 0.000 1.040 697 V CA -0.053 62.261 62.300 0.022 0.000 1.002 697 V CB 0.544 32.393 31.823 0.044 0.000 1.000 697 V HN 0.229 nan 8.190 nan 0.000 0.477 698 T N 3.550 118.090 114.554 -0.024 0.000 2.902 698 T HA 0.370 4.718 4.350 -0.004 0.000 0.280 698 T C -1.715 172.968 174.700 -0.029 0.000 0.992 698 T CA -1.921 60.159 62.100 -0.034 0.000 1.015 698 T CB 1.589 70.421 68.868 -0.060 0.000 1.044 698 T HN 0.359 nan 8.240 nan 0.000 0.520 699 P HA -0.059 nan 4.420 nan 0.000 0.216 699 P C 1.387 178.668 177.300 -0.033 0.000 1.150 699 P CA 0.894 63.981 63.100 -0.022 0.000 0.837 699 P CB -0.027 31.660 31.700 -0.021 0.000 0.786 700 N N -1.355 117.315 118.700 -0.050 0.000 2.188 700 N HA -0.091 4.646 4.740 -0.004 0.000 0.184 700 N C 1.621 177.083 175.510 -0.080 0.000 1.018 700 N CA 1.180 54.193 53.050 -0.061 0.000 0.858 700 N CB -0.520 37.923 38.487 -0.073 0.000 0.989 700 N HN 0.018 nan 8.380 nan 0.000 0.426 701 M N -0.406 119.127 119.600 -0.112 0.000 2.086 701 M HA -0.109 4.368 4.480 -0.004 0.000 0.261 701 M C 2.292 178.653 176.300 0.101 0.000 1.067 701 M CA 1.253 56.485 55.300 -0.113 0.000 1.116 701 M CB -0.179 32.338 32.600 -0.139 0.000 1.348 701 M HN 0.125 nan 8.290 nan 0.000 0.407 702 R N 0.367 120.897 120.500 0.050 0.000 2.081 702 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 702 R C 2.317 178.603 176.300 -0.023 0.000 1.131 702 R CA 1.568 57.697 56.100 0.048 0.000 0.960 702 R CB -0.195 30.128 30.300 0.037 0.000 0.856 702 R HN 0.271 nan 8.270 nan 0.000 0.436 703 R N 0.390 120.862 120.500 -0.046 0.000 2.073 703 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 703 R C 2.119 178.361 176.300 -0.098 0.000 1.134 703 R CA 1.998 58.040 56.100 -0.097 0.000 0.952 703 R CB -0.084 30.177 30.300 -0.065 0.000 0.850 703 R HN 0.410 nan 8.270 nan 0.000 0.433 704 Q N -0.544 119.249 119.800 -0.012 0.000 2.123 704 Q HA -0.061 4.276 4.340 -0.004 0.000 0.199 704 Q C 2.108 178.103 176.000 -0.009 0.000 0.966 704 Q CA 1.254 57.081 55.803 0.040 0.000 0.845 704 Q CB 0.004 28.823 28.738 0.135 0.000 0.907 704 Q HN 0.429 nan 8.270 nan 0.000 0.439 705 A N 1.744 124.568 122.820 0.007 0.000 1.930 705 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 705 A C 2.040 179.566 177.584 -0.097 0.000 1.175 705 A CA 1.499 53.504 52.037 -0.055 0.000 0.627 705 A CB -0.359 18.648 19.000 0.011 0.000 0.815 705 A HN 0.209 nan 8.150 nan 0.000 0.443 706 K N -0.188 120.064 120.400 -0.247 0.000 2.057 706 K HA -0.069 4.248 4.320 -0.004 0.000 0.207 706 K C 2.098 178.351 176.600 -0.578 0.000 1.049 706 K CA 1.192 57.102 56.287 -0.629 0.000 0.931 706 K CB -0.322 31.615 32.500 -0.938 0.000 0.714 706 K HN 0.349 nan 8.250 nan 0.000 0.440 707 A N 0.591 123.172 122.820 -0.398 0.000 1.933 707 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 707 A C 2.188 179.710 177.584 -0.103 0.000 1.175 707 A CA 1.487 53.368 52.037 -0.261 0.000 0.628 707 A CB -0.505 18.433 19.000 -0.104 0.000 0.814 707 A HN 0.178 nan 8.150 nan 0.000 0.444 708 V N 0.913 120.767 119.914 -0.100 0.000 2.358 708 V HA -0.233 3.884 4.120 -0.004 0.000 0.246 708 V C 2.254 178.245 176.094 -0.171 0.000 1.047 708 V CA 2.048 64.270 62.300 -0.129 0.000 1.035 708 V CB -0.892 30.846 31.823 -0.142 0.000 0.658 708 V HN 0.547 nan 8.190 nan 0.000 0.452 709 N N -0.152 118.513 118.700 -0.059 0.000 2.188 709 N HA -0.087 4.651 4.740 -0.004 0.000 0.184 709 N C 1.801 177.444 175.510 0.220 0.000 1.018 709 N CA 1.472 54.556 53.050 0.058 0.000 0.858 709 N CB -0.387 38.266 38.487 0.277 0.000 0.989 709 N HN 0.523 nan 8.380 nan 0.000 0.426 710 F N 0.649 120.594 119.950 -0.008 0.000 2.146 710 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 710 F C 2.501 178.309 175.800 0.013 0.000 1.096 710 F CA 0.623 58.654 58.000 0.053 0.000 1.275 710 F CB -0.159 38.886 39.000 0.076 0.000 1.008 710 F HN 0.143 nan 8.300 nan 0.000 0.480 711 G N 0.114 108.947 108.800 0.055 0.000 2.421 711 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.217 711 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.217 711 G C 1.537 176.122 174.900 -0.526 0.000 1.143 711 G CA 0.240 45.115 45.100 -0.375 0.000 0.784 711 G HN 0.137 nan 8.290 nan 0.000 0.541 712 I N 2.108 122.477 120.570 -0.334 0.000 2.264 712 I HA -0.152 4.016 4.170 -0.004 0.000 0.248 712 I C 3.026 179.067 176.117 -0.127 0.000 1.111 712 I CA 1.147 62.253 61.300 -0.324 0.000 1.382 712 I CB -0.984 36.680 38.000 -0.561 0.000 1.060 712 I HN 0.205 nan 8.210 nan 0.000 0.418 713 V N -0.564 119.326 119.914 -0.040 0.000 3.186 713 V HA -0.192 3.926 4.120 -0.004 0.000 0.270 713 V C 1.273 177.489 176.094 0.203 0.000 1.149 713 V CA 1.308 63.664 62.300 0.092 0.000 1.160 713 V CB -1.851 30.041 31.823 0.114 0.000 0.758 713 V HN 0.584 nan 8.190 nan 0.000 0.516 714 Y N -1.161 119.181 120.300 0.070 0.000 2.777 714 Y HA 0.731 5.279 4.550 -0.004 0.000 0.248 714 Y C 1.132 177.087 175.900 0.092 0.000 1.127 714 Y CA -0.911 57.235 58.100 0.078 0.000 1.149 714 Y CB -0.212 38.288 38.460 0.066 0.000 1.230 714 Y HN 0.209 nan 8.280 nan 0.000 0.586 715 G N 2.293 111.080 108.800 -0.022 0.000 2.356 715 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.296 715 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.296 715 G C 0.257 175.118 174.900 -0.064 0.000 1.022 715 G CA 0.517 45.625 45.100 0.012 0.000 0.961 715 G HN 0.839 nan 8.290 nan 0.000 0.510 716 I N 1.120 121.465 120.570 -0.375 0.000 2.919 716 I HA 0.155 4.323 4.170 -0.004 0.000 0.303 716 I C 1.343 177.438 176.117 -0.037 0.000 1.221 716 I CA 0.671 61.795 61.300 -0.295 0.000 1.444 716 I CB 0.423 38.134 38.000 -0.483 0.000 1.331 716 I HN 0.583 nan 8.210 nan 0.000 0.572 717 S N 3.870 119.619 115.700 0.082 0.000 2.624 717 S HA 0.128 4.596 4.470 -0.004 0.000 0.263 717 S C 0.818 175.455 174.600 0.061 0.000 1.287 717 S CA -0.074 58.194 58.200 0.113 0.000 0.990 717 S CB 1.281 64.605 63.200 0.207 0.000 0.950 717 S HN 0.739 nan 8.310 nan 0.000 0.561 718 D N 0.322 120.722 120.400 0.001 0.000 2.144 718 D HA -0.178 4.459 4.640 -0.004 0.000 0.199 718 D C 1.321 177.557 176.300 -0.107 0.000 0.984 718 D CA 1.448 55.382 54.000 -0.109 0.000 0.834 718 D CB -0.722 39.939 40.800 -0.232 0.000 0.955 718 D HN 0.630 nan 8.370 nan 0.000 0.465 719 Y N 1.238 121.573 120.300 0.059 0.000 2.242 719 Y HA 0.105 4.653 4.550 -0.004 0.000 0.291 719 Y C 2.821 178.757 175.900 0.059 0.000 1.137 719 Y CA 1.223 59.355 58.100 0.054 0.000 1.181 719 Y CB -0.789 37.711 38.460 0.068 0.000 0.989 719 Y HN 0.141 nan 8.280 nan 0.000 0.527 720 G N -0.491 108.443 108.800 0.225 0.000 2.402 720 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.216 720 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.216 720 G C 1.635 176.616 174.900 0.135 0.000 1.162 720 G CA 0.934 46.144 45.100 0.183 0.000 0.777 720 G HN 0.340 nan 8.290 nan 0.000 0.539 721 L N 1.272 122.545 121.223 0.084 0.000 2.109 721 L HA 0.302 4.639 4.340 -0.004 0.000 0.207 721 L C 3.002 179.904 176.870 0.054 0.000 1.086 721 L CA 1.844 56.719 54.840 0.058 0.000 0.760 721 L CB -0.676 41.396 42.059 0.020 0.000 0.910 721 L HN 0.216 nan 8.230 nan 0.000 0.437 722 A N -0.966 121.875 122.820 0.035 0.000 1.940 722 A HA -0.294 4.024 4.320 -0.004 0.000 0.219 722 A C 2.332 179.953 177.584 0.062 0.000 1.176 722 A CA 1.951 54.001 52.037 0.021 0.000 0.631 722 A CB -0.675 18.336 19.000 0.018 0.000 0.814 722 A HN 0.655 nan 8.150 nan 0.000 0.446 723 Q N -0.508 119.349 119.800 0.096 0.000 2.083 723 Q HA -0.177 4.161 4.340 -0.004 0.000 0.198 723 Q C 1.635 177.688 176.000 0.087 0.000 0.969 723 Q CA 1.501 57.361 55.803 0.095 0.000 0.838 723 Q CB -0.139 28.664 28.738 0.107 0.000 0.900 723 Q HN 0.657 nan 8.270 nan 0.000 0.436 724 N N 0.340 119.097 118.700 0.095 0.000 2.188 724 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 724 N C 1.399 176.954 175.510 0.074 0.000 1.018 724 N CA 0.983 54.089 53.050 0.093 0.000 0.858 724 N CB 0.011 38.564 38.487 0.110 0.000 0.989 724 N HN 0.297 nan 8.380 nan 0.000 0.426 725 L N 0.148 121.415 121.223 0.074 0.000 2.607 725 L HA 0.143 4.480 4.340 -0.004 0.000 0.228 725 L C 0.029 176.935 176.870 0.060 0.000 1.123 725 L CA -0.189 54.697 54.840 0.075 0.000 0.890 725 L CB -0.329 41.801 42.059 0.118 0.000 1.103 725 L HN 0.087 nan 8.230 nan 0.000 0.468 726 N N 1.794 120.527 118.700 0.055 0.000 2.696 726 N HA -0.216 4.521 4.740 -0.004 0.000 0.256 726 N C -0.583 174.945 175.510 0.031 0.000 1.031 726 N CA 0.741 53.820 53.050 0.048 0.000 0.730 726 N CB -0.963 37.555 38.487 0.051 0.000 0.894 726 N HN 0.596 nan 8.380 nan 0.000 0.544 727 I N -3.732 116.844 120.570 0.011 0.000 3.343 727 I HA 0.667 4.835 4.170 -0.004 0.000 0.315 727 I C 0.450 176.545 176.117 -0.036 0.000 1.153 727 I CA -0.947 60.337 61.300 -0.028 0.000 0.952 727 I CB 1.632 39.580 38.000 -0.087 0.000 1.287 727 I HN 0.180 nan 8.210 nan 0.000 0.472 728 S N 1.048 116.709 115.700 -0.065 0.000 2.614 728 S HA 0.318 4.786 4.470 -0.004 0.000 0.265 728 S C 0.975 175.514 174.600 -0.103 0.000 1.303 728 S CA -0.477 57.691 58.200 -0.053 0.000 1.000 728 S CB 1.544 64.713 63.200 -0.052 0.000 0.935 728 S HN 0.885 nan 8.310 nan 0.000 0.551 729 R N 1.021 121.460 120.500 -0.101 0.000 2.081 729 R HA -0.120 4.218 4.340 -0.004 0.000 0.235 729 R C 2.176 178.339 176.300 -0.227 0.000 1.131 729 R CA 1.799 57.752 56.100 -0.245 0.000 0.960 729 R CB -0.539 29.491 30.300 -0.450 0.000 0.856 729 R HN 0.864 nan 8.270 nan 0.000 0.436 730 K N 0.574 120.878 120.400 -0.160 0.000 2.057 730 K HA -0.161 4.156 4.320 -0.004 0.000 0.207 730 K C 1.835 178.339 176.600 -0.160 0.000 1.049 730 K CA 1.836 58.045 56.287 -0.131 0.000 0.931 730 K CB 0.036 32.486 32.500 -0.083 0.000 0.714 730 K HN 0.296 nan 8.250 nan 0.000 0.440 731 E N -0.063 120.014 120.200 -0.205 0.000 2.051 731 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 731 E C 1.996 178.258 176.600 -0.564 0.000 0.991 731 E CA 1.099 57.294 56.400 -0.343 0.000 0.799 731 E CB -0.138 29.355 29.700 -0.345 0.000 0.748 731 E HN 0.418 nan 8.360 nan 0.000 0.449 732 A N 1.545 124.106 122.820 -0.432 0.000 1.902 732 A HA -0.112 4.205 4.320 -0.004 0.000 0.217 732 A C 2.406 179.882 177.584 -0.179 0.000 1.181 732 A CA 1.652 53.480 52.037 -0.349 0.000 0.623 732 A CB -0.631 18.259 19.000 -0.183 0.000 0.818 732 A HN 0.291 nan 8.150 nan 0.000 0.443 733 A N -0.134 122.595 122.820 -0.151 0.000 1.933 733 A HA -0.183 4.134 4.320 -0.004 0.000 0.218 733 A C 1.903 179.484 177.584 -0.005 0.000 1.175 733 A CA 1.659 53.657 52.037 -0.065 0.000 0.628 733 A CB -0.512 18.443 19.000 -0.076 0.000 0.814 733 A HN 0.655 nan 8.150 nan 0.000 0.444 734 E N -0.817 119.366 120.200 -0.028 0.000 2.077 734 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 734 E C 1.772 178.502 176.600 0.216 0.000 0.989 734 E CA 1.048 57.490 56.400 0.070 0.000 0.800 734 E CB -0.322 29.409 29.700 0.053 0.000 0.746 734 E HN 0.795 nan 8.360 nan 0.000 0.452 735 F N 0.882 120.839 119.950 0.011 0.000 2.075 735 F HA -0.217 4.307 4.527 -0.004 0.000 0.297 735 F C 2.434 178.195 175.800 -0.066 0.000 1.113 735 F CA 0.417 58.407 58.000 -0.015 0.000 1.218 735 F CB -0.208 38.790 39.000 -0.004 0.000 0.984 735 F HN -0.003 nan 8.300 nan 0.000 0.472 736 I N 0.126 120.761 120.570 0.107 0.000 2.163 736 I HA -0.299 3.869 4.170 -0.004 0.000 0.243 736 I C 2.404 178.449 176.117 -0.120 0.000 1.085 736 I CA 1.415 62.642 61.300 -0.123 0.000 1.347 736 I CB -0.438 37.492 38.000 -0.116 0.000 1.044 736 I HN 0.098 nan 8.210 nan 0.000 0.408 737 E N 1.230 121.476 120.200 0.075 0.000 2.077 737 E HA -0.212 4.135 4.350 -0.004 0.000 0.193 737 E C 2.281 178.966 176.600 0.141 0.000 0.989 737 E CA 1.409 57.914 56.400 0.176 0.000 0.800 737 E CB -0.047 29.743 29.700 0.149 0.000 0.746 737 E HN 0.144 nan 8.360 nan 0.000 0.452 738 R N -0.521 120.037 120.500 0.097 0.000 2.091 738 R HA -0.166 4.171 4.340 -0.004 0.000 0.238 738 R C 2.357 178.668 176.300 0.019 0.000 1.136 738 R CA 1.520 57.648 56.100 0.046 0.000 0.959 738 R CB -1.181 29.131 30.300 0.019 0.000 0.856 738 R HN 0.405 nan 8.270 nan 0.000 0.437 739 Y N 0.453 120.693 120.300 -0.101 0.000 2.145 739 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 739 Y C 1.920 177.874 175.900 0.090 0.000 1.145 739 Y CA 1.553 59.618 58.100 -0.058 0.000 1.148 739 Y CB -0.311 37.999 38.460 -0.249 0.000 0.981 739 Y HN -0.128 nan 8.280 nan 0.000 0.507 740 F N 0.776 120.898 119.950 0.285 0.000 2.293 740 F HA -0.110 4.414 4.527 -0.004 0.000 0.300 740 F C 2.195 178.022 175.800 0.044 0.000 1.086 740 F CA 1.329 59.446 58.000 0.194 0.000 1.375 740 F CB -0.742 38.368 39.000 0.184 0.000 1.045 740 F HN 0.192 nan 8.300 nan 0.000 0.516 741 E N -0.778 119.518 120.200 0.161 0.000 2.152 741 E HA -0.101 4.247 4.350 -0.004 0.000 0.192 741 E C 2.189 178.728 176.600 -0.102 0.000 0.983 741 E CA 1.201 57.623 56.400 0.036 0.000 0.818 741 E CB -0.144 29.566 29.700 0.018 0.000 0.758 741 E HN 0.207 nan 8.360 nan 0.000 0.467 742 S N -0.050 115.507 115.700 -0.239 0.000 2.446 742 S HA 0.056 4.523 4.470 -0.004 0.000 0.225 742 S C 0.321 174.398 174.600 -0.871 0.000 1.016 742 S CA 0.497 58.346 58.200 -0.586 0.000 0.943 742 S CB 0.199 62.933 63.200 -0.776 0.000 0.786 742 S HN 0.116 nan 8.310 nan 0.000 0.508 743 F N 1.561 121.364 119.950 -0.245 0.000 2.523 743 F HA 0.348 4.873 4.527 -0.004 0.000 0.322 743 F C -1.880 173.940 175.800 0.033 0.000 1.361 743 F CA -2.097 55.805 58.000 -0.163 0.000 1.151 743 F CB 1.207 39.997 39.000 -0.350 0.000 1.391 743 F HN -0.020 nan 8.300 nan 0.000 0.566 744 P HA -0.158 nan 4.420 nan 0.000 0.218 744 P C 1.722 179.097 177.300 0.126 0.000 1.148 744 P CA 1.528 64.696 63.100 0.114 0.000 0.822 744 P CB 0.308 32.032 31.700 0.040 0.000 0.784 745 G N 0.253 109.138 108.800 0.141 0.000 2.408 745 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.217 745 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.217 745 G C 1.713 176.730 174.900 0.195 0.000 1.150 745 G CA 0.537 45.718 45.100 0.135 0.000 0.776 745 G HN 0.186 nan 8.290 nan 0.000 0.542 746 V N 0.707 120.789 119.914 0.280 0.000 2.427 746 V HA -0.121 3.997 4.120 -0.004 0.000 0.248 746 V C 2.649 178.944 176.094 0.335 0.000 1.051 746 V CA 2.138 64.660 62.300 0.370 0.000 1.048 746 V CB -0.321 31.805 31.823 0.505 0.000 0.666 746 V HN 0.429 nan 8.190 nan 0.000 0.456 747 K N 0.448 120.979 120.400 0.218 0.000 2.026 747 K HA -0.239 4.078 4.320 -0.004 0.000 0.208 747 K C 2.409 178.926 176.600 -0.138 0.000 1.048 747 K CA 1.811 57.956 56.287 -0.236 0.000 0.929 747 K CB -0.190 32.116 32.500 -0.324 0.000 0.713 747 K HN 0.321 nan 8.250 nan 0.000 0.439 748 R N -0.328 120.166 120.500 -0.011 0.000 2.091 748 R HA -0.226 4.111 4.340 -0.004 0.000 0.238 748 R C 2.384 178.692 176.300 0.012 0.000 1.136 748 R CA 1.886 57.982 56.100 -0.007 0.000 0.959 748 R CB -0.548 29.771 30.300 0.031 0.000 0.856 748 R HN 0.374 nan 8.270 nan 0.000 0.437 749 Y N 0.747 121.042 120.300 -0.009 0.000 2.145 749 Y HA -0.224 4.324 4.550 -0.004 0.000 0.286 749 Y C 2.071 177.964 175.900 -0.011 0.000 1.145 749 Y CA 1.801 59.901 58.100 -0.000 0.000 1.148 749 Y CB -0.174 38.305 38.460 0.032 0.000 0.981 749 Y HN 0.021 nan 8.280 nan 0.000 0.507 750 M N 0.595 120.052 119.600 -0.238 0.000 2.159 750 M HA -0.199 4.278 4.480 -0.004 0.000 0.263 750 M C 1.981 178.106 176.300 -0.292 0.000 1.063 750 M CA 1.741 56.849 55.300 -0.320 0.000 1.110 750 M CB -1.186 31.370 32.600 -0.073 0.000 1.374 750 M HN 0.442 nan 8.290 nan 0.000 0.411 751 E N 0.072 120.137 120.200 -0.224 0.000 2.047 751 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 751 E C 1.863 178.361 176.600 -0.170 0.000 0.987 751 E CA 0.959 57.255 56.400 -0.173 0.000 0.799 751 E CB -0.131 29.484 29.700 -0.141 0.000 0.752 751 E HN 0.497 nan 8.360 nan 0.000 0.449 752 N N 0.956 119.551 118.700 -0.176 0.000 2.188 752 N HA -0.141 4.597 4.740 -0.004 0.000 0.184 752 N C 1.857 177.249 175.510 -0.196 0.000 1.018 752 N CA 0.692 53.653 53.050 -0.149 0.000 0.858 752 N CB -0.203 38.229 38.487 -0.092 0.000 0.989 752 N HN 0.108 nan 8.380 nan 0.000 0.426 753 I N 0.721 121.086 120.570 -0.343 0.000 2.315 753 I HA -0.135 4.033 4.170 -0.004 0.000 0.248 753 I C 1.890 177.872 176.117 -0.224 0.000 1.117 753 I CA 0.704 61.806 61.300 -0.331 0.000 1.404 753 I CB -0.126 37.508 38.000 -0.609 0.000 1.071 753 I HN -0.164 nan 8.210 nan 0.000 0.419 754 V N 0.301 120.089 119.914 -0.210 0.000 2.358 754 V HA -0.243 3.875 4.120 -0.004 0.000 0.246 754 V C 2.503 178.529 176.094 -0.113 0.000 1.047 754 V CA 1.531 63.748 62.300 -0.139 0.000 1.035 754 V CB -0.692 31.062 31.823 -0.115 0.000 0.658 754 V HN 0.426 nan 8.190 nan 0.000 0.452 755 Q N -0.318 119.414 119.800 -0.113 0.000 2.119 755 Q HA -0.197 4.140 4.340 -0.004 0.000 0.201 755 Q C 2.210 178.151 176.000 -0.098 0.000 0.972 755 Q CA 1.572 57.322 55.803 -0.089 0.000 0.847 755 Q CB -0.274 28.417 28.738 -0.078 0.000 0.903 755 Q HN 0.773 nan 8.270 nan 0.000 0.433 756 E N 0.146 120.274 120.200 -0.120 0.000 2.072 756 E HA -0.130 4.217 4.350 -0.004 0.000 0.191 756 E C 1.808 178.303 176.600 -0.175 0.000 0.985 756 E CA 0.884 57.201 56.400 -0.139 0.000 0.801 756 E CB 0.072 29.689 29.700 -0.138 0.000 0.750 756 E HN 0.273 nan 8.360 nan 0.000 0.452 757 A N 1.496 124.222 122.820 -0.157 0.000 1.902 757 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 757 A C 2.100 179.617 177.584 -0.112 0.000 1.181 757 A CA 1.895 53.842 52.037 -0.150 0.000 0.623 757 A CB -0.472 18.464 19.000 -0.106 0.000 0.818 757 A HN 0.218 nan 8.150 nan 0.000 0.443 758 K N -0.735 119.613 120.400 -0.086 0.000 2.057 758 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 758 K C 2.325 178.891 176.600 -0.056 0.000 1.050 758 K CA 1.467 57.722 56.287 -0.055 0.000 0.935 758 K CB -0.178 32.296 32.500 -0.043 0.000 0.715 758 K HN 0.533 nan 8.250 nan 0.000 0.439 759 Q N 0.987 120.740 119.800 -0.080 0.000 2.016 759 Q HA -0.166 4.171 4.340 -0.004 0.000 0.200 759 Q C 1.491 177.439 176.000 -0.086 0.000 0.978 759 Q CA 1.770 57.529 55.803 -0.072 0.000 0.833 759 Q CB 0.112 28.803 28.738 -0.078 0.000 0.895 759 Q HN 0.304 nan 8.270 nan 0.000 0.427 760 K N -1.518 118.776 120.400 -0.177 0.000 2.262 760 K HA 0.068 4.385 4.320 -0.004 0.000 0.200 760 K C 1.148 177.658 176.600 -0.149 0.000 1.049 760 K CA 0.643 56.775 56.287 -0.260 0.000 0.979 760 K CB 0.361 32.472 32.500 -0.649 0.000 0.773 760 K HN 0.472 nan 8.250 nan 0.000 0.474 761 G N 0.890 109.625 108.800 -0.108 0.000 2.176 761 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.232 761 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.232 761 G C -0.171 174.843 174.900 0.189 0.000 0.986 761 G CA 0.529 45.692 45.100 0.106 0.000 0.643 761 G HN 0.390 nan 8.290 nan 0.000 0.522 762 Y N -2.089 118.186 120.300 -0.042 0.000 2.689 762 Y HA 0.741 5.289 4.550 -0.004 0.000 0.333 762 Y C -0.360 175.454 175.900 -0.143 0.000 1.208 762 Y CA -1.255 56.735 58.100 -0.183 0.000 1.055 762 Y CB 0.880 39.014 38.460 -0.544 0.000 1.304 762 Y HN 0.991 nan 8.280 nan 0.000 0.455 763 V N -0.889 119.034 119.914 0.015 0.000 3.001 763 V HA 0.999 5.117 4.120 -0.004 0.000 0.314 763 V C -0.459 175.694 176.094 0.098 0.000 1.099 763 V CA -0.244 62.051 62.300 -0.009 0.000 0.989 763 V CB 1.304 33.112 31.823 -0.024 0.000 1.040 763 V HN 1.377 nan 8.190 nan 0.000 0.434 764 T N -0.812 113.792 114.554 0.083 0.000 2.916 764 T HA 0.823 5.170 4.350 -0.004 0.000 0.292 764 T C -0.011 174.706 174.700 0.028 0.000 1.064 764 T CA -0.008 62.138 62.100 0.076 0.000 1.011 764 T CB 1.734 70.687 68.868 0.142 0.000 1.152 764 T HN 1.468 nan 8.240 nan 0.000 0.510 765 T N -0.588 113.957 114.554 -0.014 0.000 2.922 765 T HA 0.490 4.837 4.350 -0.004 0.000 0.281 765 T C 1.251 175.877 174.700 -0.123 0.000 1.005 765 T CA -0.848 61.222 62.100 -0.051 0.000 0.982 765 T CB 0.930 69.762 68.868 -0.060 0.000 1.158 765 T HN 0.483 nan 8.240 nan 0.000 0.566 766 L N 0.141 121.286 121.223 -0.129 0.000 2.051 766 L HA 0.049 4.387 4.340 -0.004 0.000 0.214 766 L C 1.860 178.523 176.870 -0.345 0.000 1.076 766 L CA 1.787 56.517 54.840 -0.183 0.000 0.758 766 L CB -0.786 41.186 42.059 -0.144 0.000 0.890 766 L HN 0.692 nan 8.230 nan 0.000 0.433 767 L N -0.878 120.180 121.223 -0.275 0.000 2.685 767 L HA 0.120 4.457 4.340 -0.004 0.000 0.233 767 L C 0.166 176.903 176.870 -0.221 0.000 1.173 767 L CA -0.076 54.603 54.840 -0.268 0.000 0.961 767 L CB -0.534 41.468 42.059 -0.096 0.000 1.217 767 L HN 0.449 nan 8.230 nan 0.000 0.478 768 H N -1.339 117.725 119.070 -0.011 0.000 3.049 768 H HA -0.144 4.409 4.556 -0.004 0.000 0.250 768 H C 0.889 176.189 175.328 -0.046 0.000 1.219 768 H CA 0.374 56.412 56.048 -0.017 0.000 1.117 768 H CB -1.157 28.597 29.762 -0.013 0.000 1.251 768 H HN 0.430 nan 8.280 nan 0.000 0.338 769 R N 1.675 122.173 120.500 -0.004 0.000 2.641 769 R HA 0.362 4.700 4.340 -0.004 0.000 0.269 769 R C 0.715 176.972 176.300 -0.071 0.000 1.074 769 R CA -0.089 55.979 56.100 -0.053 0.000 1.133 769 R CB 0.780 31.038 30.300 -0.070 0.000 1.029 769 R HN 0.465 nan 8.270 nan 0.000 0.488 770 R N 1.842 122.258 120.500 -0.141 0.000 2.808 770 R HA 0.505 4.842 4.340 -0.004 0.000 0.272 770 R C -1.339 174.828 176.300 -0.222 0.000 0.995 770 R CA -1.113 54.875 56.100 -0.187 0.000 0.917 770 R CB 1.652 31.729 30.300 -0.371 0.000 1.217 770 R HN 0.550 nan 8.270 nan 0.000 0.471 771 R N 2.205 122.582 120.500 -0.204 0.000 2.510 771 R HA 0.265 4.603 4.340 -0.004 0.000 0.294 771 R C -1.531 174.685 176.300 -0.140 0.000 1.056 771 R CA -0.639 55.377 56.100 -0.140 0.000 0.918 771 R CB 1.235 31.495 30.300 -0.066 0.000 1.187 771 R HN 0.695 nan 8.270 nan 0.000 0.437 772 Y N 4.105 124.434 120.300 0.048 0.000 2.346 772 Y HA 0.241 4.789 4.550 -0.003 0.000 0.330 772 Y C 0.472 176.396 175.900 0.040 0.000 1.178 772 Y CA -0.156 57.994 58.100 0.084 0.000 1.331 772 Y CB 1.071 39.561 38.460 0.051 0.000 1.253 772 Y HN 0.391 nan 8.280 nan 0.000 0.529 773 L N 6.221 127.548 121.223 0.174 0.000 2.594 773 L HA 0.241 4.578 4.340 -0.004 0.000 0.245 773 L C -1.725 175.190 176.870 0.074 0.000 1.460 773 L CA -1.364 53.521 54.840 0.075 0.000 0.865 773 L CB 1.061 43.126 42.059 0.010 0.000 1.131 773 L HN 0.518 nan 8.230 nan 0.000 0.506 774 P HA -0.166 nan 4.420 nan 0.000 0.218 774 P C 0.503 177.827 177.300 0.041 0.000 1.148 774 P CA 1.129 64.268 63.100 0.064 0.000 0.822 774 P CB 0.443 32.177 31.700 0.056 0.000 0.784 775 D N -0.418 120.003 120.400 0.035 0.000 2.378 775 D HA -0.065 4.573 4.640 -0.004 0.000 0.222 775 D C 1.742 178.052 176.300 0.017 0.000 0.980 775 D CA 0.276 54.294 54.000 0.031 0.000 0.907 775 D CB -0.729 40.095 40.800 0.039 0.000 0.899 775 D HN 0.179 nan 8.370 nan 0.000 0.527 776 I N 0.722 121.297 120.570 0.008 0.000 2.567 776 I HA -0.199 3.969 4.170 -0.004 0.000 0.257 776 I C 1.755 177.871 176.117 -0.002 0.000 1.184 776 I CA 1.224 62.520 61.300 -0.007 0.000 1.451 776 I CB -0.020 37.970 38.000 -0.016 0.000 1.089 776 I HN -0.021 nan 8.210 nan 0.000 0.441 777 T N -3.315 111.245 114.554 0.010 0.000 3.092 777 T HA 0.200 4.547 4.350 -0.004 0.000 0.258 777 T C 0.911 175.624 174.700 0.021 0.000 1.031 777 T CA 0.124 62.232 62.100 0.013 0.000 0.925 777 T CB -0.441 68.437 68.868 0.016 0.000 1.036 777 T HN 0.219 nan 8.240 nan 0.000 0.544 778 S N 0.889 116.603 115.700 0.024 0.000 2.560 778 S HA 0.235 4.703 4.470 -0.004 0.000 0.284 778 S C 1.062 175.686 174.600 0.040 0.000 1.327 778 S CA -0.557 57.663 58.200 0.033 0.000 1.055 778 S CB 0.682 63.904 63.200 0.038 0.000 0.868 778 S HN 0.333 nan 8.310 nan 0.000 0.506 779 R N 2.257 122.785 120.500 0.048 0.000 2.310 779 R HA 0.241 4.578 4.340 -0.004 0.000 0.202 779 R C 0.381 176.732 176.300 0.085 0.000 0.933 779 R CA 0.058 56.194 56.100 0.061 0.000 1.054 779 R CB -0.260 30.071 30.300 0.051 0.000 0.985 779 R HN 0.566 nan 8.270 nan 0.000 0.489 780 N N 0.555 119.304 118.700 0.081 0.000 2.414 780 N HA -0.060 4.678 4.740 -0.004 0.000 0.256 780 N C 0.442 176.031 175.510 0.131 0.000 1.029 780 N CA -0.054 53.059 53.050 0.105 0.000 0.948 780 N CB 0.420 38.955 38.487 0.079 0.000 1.102 780 N HN 0.000 nan 8.380 nan 0.000 0.496 781 F N 5.461 125.436 119.950 0.042 0.000 2.087 781 F HA -0.271 4.253 4.527 -0.004 0.000 0.299 781 F C 1.572 177.412 175.800 0.066 0.000 1.100 781 F CA 1.931 59.962 58.000 0.052 0.000 1.226 781 F CB -0.057 38.972 39.000 0.048 0.000 0.983 781 F HN 0.628 nan 8.300 nan 0.000 0.479 782 N N -0.407 118.380 118.700 0.146 0.000 2.084 782 N HA -0.188 4.550 4.740 -0.004 0.000 0.190 782 N C 1.813 177.323 175.510 0.000 0.000 1.030 782 N CA 1.507 54.584 53.050 0.044 0.000 0.849 782 N CB -0.307 38.238 38.487 0.097 0.000 1.012 782 N HN 0.151 nan 8.380 nan 0.000 0.423 783 V N 1.344 121.285 119.914 0.045 0.000 2.295 783 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 783 V C 2.377 178.512 176.094 0.069 0.000 1.049 783 V CA 1.561 63.916 62.300 0.090 0.000 1.024 783 V CB -0.533 31.338 31.823 0.080 0.000 0.648 783 V HN 0.302 nan 8.190 nan 0.000 0.447 784 R N -0.059 120.434 120.500 -0.011 0.000 2.081 784 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 784 R C 2.489 178.735 176.300 -0.090 0.000 1.131 784 R CA 1.845 57.916 56.100 -0.048 0.000 0.960 784 R CB -0.297 29.963 30.300 -0.066 0.000 0.856 784 R HN 0.493 nan 8.270 nan 0.000 0.436 785 S N 0.391 115.961 115.700 -0.218 0.000 2.382 785 S HA -0.140 4.327 4.470 -0.004 0.000 0.228 785 S C 1.412 176.041 174.600 0.049 0.000 1.027 785 S CA 1.116 59.192 58.200 -0.206 0.000 0.991 785 S CB -0.384 62.551 63.200 -0.441 0.000 0.823 785 S HN 0.334 nan 8.310 nan 0.000 0.469 786 F N 2.608 122.508 119.950 -0.083 0.000 2.134 786 F HA -0.027 4.497 4.527 -0.004 0.000 0.299 786 F C 2.364 178.160 175.800 -0.008 0.000 1.097 786 F CA 0.624 58.613 58.000 -0.018 0.000 1.264 786 F CB -1.085 37.910 39.000 -0.008 0.000 1.001 786 F HN 0.176 nan 8.300 nan 0.000 0.479 787 A N -0.141 122.683 122.820 0.007 0.000 1.933 787 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 787 A C 2.164 179.706 177.584 -0.070 0.000 1.175 787 A CA 1.709 53.690 52.037 -0.093 0.000 0.628 787 A CB -0.797 18.181 19.000 -0.038 0.000 0.814 787 A HN 0.516 nan 8.150 nan 0.000 0.444 788 E N -0.528 119.653 120.200 -0.032 0.000 2.106 788 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 788 E C 2.319 178.920 176.600 0.002 0.000 0.984 788 E CA 0.952 57.334 56.400 -0.029 0.000 0.806 788 E CB -0.157 29.522 29.700 -0.035 0.000 0.750 788 E HN 0.522 nan 8.360 nan 0.000 0.458 789 R N 0.117 120.649 120.500 0.053 0.000 2.092 789 R HA -0.055 4.283 4.340 -0.004 0.000 0.231 789 R C 2.343 178.682 176.300 0.066 0.000 1.119 789 R CA 1.179 57.356 56.100 0.128 0.000 0.970 789 R CB -0.175 30.289 30.300 0.273 0.000 0.864 789 R HN 0.217 nan 8.270 nan 0.000 0.440 790 M N -0.129 119.435 119.600 -0.060 0.000 2.159 790 M HA -0.115 4.363 4.480 -0.004 0.000 0.263 790 M C 2.473 178.748 176.300 -0.042 0.000 1.063 790 M CA 1.615 56.853 55.300 -0.105 0.000 1.110 790 M CB -0.228 32.237 32.600 -0.225 0.000 1.374 790 M HN 0.221 nan 8.290 nan 0.000 0.411 791 A N 0.225 123.019 122.820 -0.043 0.000 1.902 791 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 791 A C 2.094 179.671 177.584 -0.012 0.000 1.181 791 A CA 1.575 53.587 52.037 -0.042 0.000 0.623 791 A CB -0.544 18.413 19.000 -0.072 0.000 0.818 791 A HN 0.470 nan 8.150 nan 0.000 0.443 792 M N -0.879 118.729 119.600 0.014 0.000 2.200 792 M HA -0.076 4.402 4.480 -0.004 0.000 0.265 792 M C 2.178 178.601 176.300 0.205 0.000 1.066 792 M CA 1.407 56.758 55.300 0.085 0.000 1.127 792 M CB -0.362 32.293 32.600 0.092 0.000 1.379 792 M HN 0.619 nan 8.290 nan 0.000 0.420 793 N N -0.249 118.540 118.700 0.150 0.000 2.251 793 N HA -0.098 4.640 4.740 -0.004 0.000 0.181 793 N C 1.347 176.904 175.510 0.078 0.000 1.019 793 N CA 1.434 54.568 53.050 0.140 0.000 0.862 793 N CB 0.152 38.724 38.487 0.142 0.000 0.992 793 N HN 0.195 nan 8.380 nan 0.000 0.429 794 T N 1.715 116.295 114.554 0.044 0.000 2.665 794 T HA -0.068 4.280 4.350 -0.004 0.000 0.268 794 T C -1.006 173.710 174.700 0.026 0.000 1.035 794 T CA 1.299 63.408 62.100 0.015 0.000 1.151 794 T CB -1.073 67.790 68.868 -0.009 0.000 0.862 794 T HN 0.386 nan 8.240 nan 0.000 0.438 795 P HA 0.060 nan 4.420 nan 0.000 0.220 795 P C 1.266 178.577 177.300 0.019 0.000 1.148 795 P CA 0.817 63.953 63.100 0.060 0.000 0.803 795 P CB -0.121 31.669 31.700 0.150 0.000 0.782 796 I N -1.059 119.529 120.570 0.030 0.000 2.188 796 I HA -0.185 3.983 4.170 -0.004 0.000 0.237 796 I C 2.667 178.764 176.117 -0.033 0.000 1.073 796 I CA 1.207 62.497 61.300 -0.017 0.000 1.359 796 I CB -0.722 37.282 38.000 0.007 0.000 1.083 796 I HN -0.083 nan 8.210 nan 0.000 0.412 797 Q N 1.141 120.932 119.800 -0.016 0.000 2.124 797 Q HA -0.164 4.173 4.340 -0.004 0.000 0.202 797 Q C 2.159 178.136 176.000 -0.038 0.000 0.977 797 Q CA 1.909 57.691 55.803 -0.035 0.000 0.850 797 Q CB -0.223 28.493 28.738 -0.036 0.000 0.901 797 Q HN 0.572 nan 8.270 nan 0.000 0.429 798 G N -0.339 108.444 108.800 -0.029 0.000 2.404 798 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.215 798 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.215 798 G C 1.470 176.341 174.900 -0.048 0.000 1.174 798 G CA 0.860 45.942 45.100 -0.030 0.000 0.780 798 G HN 0.349 nan 8.290 nan 0.000 0.537 799 S N 1.024 116.687 115.700 -0.062 0.000 2.402 799 S HA 0.046 4.514 4.470 -0.004 0.000 0.229 799 S C 2.726 177.254 174.600 -0.121 0.000 1.021 799 S CA 1.022 59.167 58.200 -0.092 0.000 0.974 799 S CB -0.259 62.883 63.200 -0.097 0.000 0.800 799 S HN 0.570 nan 8.310 nan 0.000 0.484 800 A N 1.490 124.237 122.820 -0.121 0.000 1.972 800 A HA 0.145 4.462 4.320 -0.004 0.000 0.219 800 A C 2.308 179.823 177.584 -0.116 0.000 1.169 800 A CA 1.567 53.508 52.037 -0.160 0.000 0.635 800 A CB -0.888 18.033 19.000 -0.133 0.000 0.810 800 A HN 0.504 nan 8.150 nan 0.000 0.446 801 A N 0.110 122.896 122.820 -0.057 0.000 1.898 801 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 801 A C 1.770 179.341 177.584 -0.023 0.000 1.181 801 A CA 1.753 53.783 52.037 -0.010 0.000 0.620 801 A CB -0.538 18.473 19.000 0.019 0.000 0.819 801 A HN 0.434 nan 8.150 nan 0.000 0.442 802 D N 0.309 120.682 120.400 -0.046 0.000 2.104 802 D HA -0.156 4.481 4.640 -0.004 0.000 0.194 802 D C 1.860 178.124 176.300 -0.060 0.000 0.994 802 D CA 1.420 55.391 54.000 -0.049 0.000 0.830 802 D CB -0.415 40.342 40.800 -0.073 0.000 0.959 802 D HN 0.529 nan 8.370 nan 0.000 0.452 803 I N 0.623 121.130 120.570 -0.104 0.000 2.179 803 I HA -0.221 3.946 4.170 -0.004 0.000 0.242 803 I C 2.579 178.667 176.117 -0.049 0.000 1.088 803 I CA 0.741 61.967 61.300 -0.124 0.000 1.357 803 I CB -0.162 37.684 38.000 -0.257 0.000 1.051 803 I HN -0.039 nan 8.210 nan 0.000 0.409 804 I N 0.721 121.271 120.570 -0.033 0.000 2.394 804 I HA -0.276 3.892 4.170 -0.004 0.000 0.251 804 I C 2.443 178.597 176.117 0.062 0.000 1.136 804 I CA 1.508 62.879 61.300 0.118 0.000 1.425 804 I CB -0.101 37.998 38.000 0.166 0.000 1.079 804 I HN 0.138 nan 8.210 nan 0.000 0.425 805 K N 0.518 120.929 120.400 0.017 0.000 2.057 805 K HA -0.238 4.080 4.320 -0.004 0.000 0.206 805 K C 2.166 178.766 176.600 -0.001 0.000 1.050 805 K CA 1.460 57.747 56.287 -0.001 0.000 0.935 805 K CB -0.112 32.387 32.500 -0.002 0.000 0.715 805 K HN 0.243 nan 8.250 nan 0.000 0.439 806 K N 0.769 121.169 120.400 -0.000 0.000 2.097 806 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 806 K C 2.045 178.651 176.600 0.009 0.000 1.050 806 K CA 1.060 57.346 56.287 -0.002 0.000 0.938 806 K CB -0.040 32.453 32.500 -0.011 0.000 0.718 806 K HN 0.101 nan 8.250 nan 0.000 0.442 807 A N 1.210 124.052 122.820 0.037 0.000 1.933 807 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 807 A C 2.104 179.696 177.584 0.014 0.000 1.175 807 A CA 1.715 53.782 52.037 0.050 0.000 0.628 807 A CB -0.475 18.605 19.000 0.132 0.000 0.814 807 A HN 0.351 nan 8.150 nan 0.000 0.444 808 M N -0.803 118.801 119.600 0.007 0.000 2.117 808 M HA -0.107 4.370 4.480 -0.004 0.000 0.262 808 M C 2.086 178.372 176.300 -0.024 0.000 1.065 808 M CA 1.585 56.874 55.300 -0.018 0.000 1.114 808 M CB -0.508 32.071 32.600 -0.035 0.000 1.361 808 M HN 0.405 nan 8.290 nan 0.000 0.408 809 I N 0.115 120.673 120.570 -0.020 0.000 2.202 809 I HA -0.298 3.870 4.170 -0.004 0.000 0.242 809 I C 1.880 177.983 176.117 -0.023 0.000 1.091 809 I CA 1.174 62.460 61.300 -0.022 0.000 1.368 809 I CB -0.598 37.391 38.000 -0.019 0.000 1.058 809 I HN 0.245 nan 8.210 nan 0.000 0.410 810 D N 0.737 121.126 120.400 -0.019 0.000 2.123 810 D HA -0.185 4.453 4.640 -0.004 0.000 0.196 810 D C 2.001 178.280 176.300 -0.034 0.000 0.992 810 D CA 1.143 55.129 54.000 -0.023 0.000 0.833 810 D CB -0.360 40.430 40.800 -0.017 0.000 0.954 810 D HN 0.168 nan 8.370 nan 0.000 0.455 811 L N 1.128 122.329 121.223 -0.037 0.000 2.017 811 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 811 L C 1.585 178.423 176.870 -0.054 0.000 1.073 811 L CA 1.727 56.535 54.840 -0.054 0.000 0.745 811 L CB -0.766 41.260 42.059 -0.055 0.000 0.894 811 L HN -0.134 nan 8.230 nan 0.000 0.432 812 N N -0.198 118.478 118.700 -0.040 0.000 2.223 812 N HA -0.106 4.632 4.740 -0.004 0.000 0.185 812 N C 1.792 177.280 175.510 -0.036 0.000 1.016 812 N CA 1.397 54.428 53.050 -0.033 0.000 0.863 812 N CB -0.364 38.109 38.487 -0.023 0.000 0.983 812 N HN 0.544 nan 8.380 nan 0.000 0.429 813 A N 0.771 123.569 122.820 -0.036 0.000 1.898 813 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 813 A C 2.144 179.702 177.584 -0.043 0.000 1.181 813 A CA 1.035 53.051 52.037 -0.036 0.000 0.620 813 A CB -0.184 18.797 19.000 -0.032 0.000 0.819 813 A HN 0.099 nan 8.150 nan 0.000 0.442 814 R N -0.288 120.181 120.500 -0.052 0.000 2.075 814 R HA 0.010 4.347 4.340 -0.004 0.000 0.232 814 R C 2.092 178.348 176.300 -0.074 0.000 1.126 814 R CA 1.134 57.196 56.100 -0.064 0.000 0.963 814 R CB -1.052 29.203 30.300 -0.074 0.000 0.858 814 R HN 0.581 nan 8.270 nan 0.000 0.435 815 L N 0.828 122.004 121.223 -0.078 0.000 2.042 815 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 815 L C 2.715 179.547 176.870 -0.063 0.000 1.076 815 L CA 1.490 56.279 54.840 -0.084 0.000 0.749 815 L CB -0.444 41.569 42.059 -0.077 0.000 0.893 815 L HN 0.186 nan 8.230 nan 0.000 0.432 816 K N 0.466 120.838 120.400 -0.046 0.000 2.025 816 K HA -0.184 4.133 4.320 -0.004 0.000 0.207 816 K C 1.929 178.505 176.600 -0.040 0.000 1.049 816 K CA 1.408 57.673 56.287 -0.036 0.000 0.933 816 K CB 0.037 32.519 32.500 -0.030 0.000 0.714 816 K HN 0.330 nan 8.250 nan 0.000 0.438 817 E N 0.307 120.480 120.200 -0.044 0.000 2.085 817 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 817 E C 1.599 178.169 176.600 -0.049 0.000 0.994 817 E CA 0.996 57.370 56.400 -0.043 0.000 0.801 817 E CB 0.068 29.742 29.700 -0.044 0.000 0.743 817 E HN 0.315 nan 8.360 nan 0.000 0.453 818 E N 0.390 120.553 120.200 -0.061 0.000 2.502 818 E HA 0.008 4.355 4.350 -0.004 0.000 0.194 818 E C -0.030 176.529 176.600 -0.067 0.000 1.062 818 E CA 0.057 56.415 56.400 -0.069 0.000 0.867 818 E CB 0.140 29.786 29.700 -0.091 0.000 0.888 818 E HN 0.067 nan 8.360 nan 0.000 0.510 819 R N 0.106 120.573 120.500 -0.057 0.000 3.333 819 R HA -0.172 4.166 4.340 -0.004 0.000 0.256 819 R C -0.431 175.831 176.300 -0.063 0.000 1.010 819 R CA 0.267 56.339 56.100 -0.047 0.000 0.680 819 R CB -2.412 27.865 30.300 -0.038 0.000 1.102 819 R HN 0.147 nan 8.270 nan 0.000 0.440 820 L N 0.105 121.278 121.223 -0.084 0.000 2.399 820 L HA 0.144 4.482 4.340 -0.004 0.000 0.266 820 L C 1.746 178.554 176.870 -0.103 0.000 1.114 820 L CA -0.298 54.467 54.840 -0.125 0.000 0.804 820 L CB 1.017 42.974 42.059 -0.170 0.000 1.146 820 L HN 0.299 nan 8.230 nan 0.000 0.451 821 Q N 1.606 121.317 119.800 -0.148 0.000 2.389 821 Q HA 0.108 4.446 4.340 -0.004 0.000 0.204 821 Q C 0.604 176.512 176.000 -0.155 0.000 0.944 821 Q CA 0.058 55.810 55.803 -0.085 0.000 0.908 821 Q CB 0.226 28.900 28.738 -0.106 0.000 1.002 821 Q HN 0.767 nan 8.270 nan 0.000 0.493 822 A N 2.408 125.040 122.820 -0.314 0.000 2.555 822 A HA 0.065 4.382 4.320 -0.004 0.000 0.233 822 A C -0.103 177.387 177.584 -0.156 0.000 1.060 822 A CA 0.291 52.106 52.037 -0.370 0.000 0.759 822 A CB -0.099 18.680 19.000 -0.367 0.000 0.995 822 A HN 0.426 nan 8.150 nan 0.000 0.506 823 H N -0.158 118.896 119.070 -0.026 0.000 3.037 823 H HA 0.508 5.062 4.556 -0.004 0.000 0.355 823 H C -1.467 173.867 175.328 0.010 0.000 1.263 823 H CA -1.136 54.916 56.048 0.006 0.000 1.129 823 H CB 0.569 30.366 29.762 0.059 0.000 1.861 823 H HN 0.496 nan 8.280 nan 0.000 0.546 824 L N 1.820 123.153 121.223 0.185 0.000 2.456 824 L HA 0.049 4.387 4.340 -0.004 0.000 0.272 824 L C 0.987 177.957 176.870 0.167 0.000 1.189 824 L CA -0.157 54.748 54.840 0.108 0.000 0.846 824 L CB 0.610 42.691 42.059 0.038 0.000 1.111 824 L HN 0.563 nan 8.230 nan 0.000 0.475 825 L N 2.977 124.256 121.223 0.093 0.000 2.588 825 L HA 0.347 4.684 4.340 -0.004 0.000 0.194 825 L C -0.026 176.894 176.870 0.083 0.000 1.070 825 L CA 0.214 55.106 54.840 0.087 0.000 0.852 825 L CB 0.422 42.489 42.059 0.013 0.000 1.199 825 L HN 0.419 nan 8.230 nan 0.000 0.486 826 L N -0.930 120.293 121.223 0.000 0.000 2.403 826 L HA 0.500 4.837 4.340 -0.004 0.000 0.253 826 L C -1.126 175.718 176.870 -0.043 0.000 1.045 826 L CA -0.576 54.301 54.840 0.062 0.000 0.845 826 L CB 2.230 44.257 42.059 -0.054 0.000 1.447 826 L HN -0.085 nan 8.230 nan 0.000 0.411 827 Q N 1.058 120.825 119.800 -0.055 0.000 2.285 827 Q HA 0.461 4.798 4.340 -0.004 0.000 0.269 827 Q C -1.888 174.076 176.000 -0.060 0.000 1.030 827 Q CA -0.371 55.374 55.803 -0.098 0.000 0.788 827 Q CB 2.869 31.474 28.738 -0.221 0.000 1.266 827 Q HN 0.511 nan 8.270 nan 0.000 0.438 828 V N 6.219 126.103 119.914 -0.051 0.000 2.592 828 V HA 0.224 4.342 4.120 -0.004 0.000 0.278 828 V C 0.256 176.250 176.094 -0.167 0.000 1.087 828 V CA -0.254 61.943 62.300 -0.172 0.000 1.282 828 V CB -0.329 31.512 31.823 0.029 0.000 1.543 828 V HN 0.923 nan 8.190 nan 0.000 0.606 829 H N 1.275 120.402 119.070 0.095 0.000 4.905 829 H HA -0.225 4.329 4.556 -0.004 0.000 0.065 829 H C 1.461 176.843 175.328 0.089 0.000 0.584 829 H CA 2.259 58.352 56.048 0.075 0.000 0.984 829 H CB -1.004 28.796 29.762 0.063 0.000 0.446 829 H HN 0.773 nan 8.280 nan 0.000 0.786 830 D N 2.175 122.715 120.400 0.233 0.000 2.469 830 D HA 0.084 4.722 4.640 -0.004 0.000 0.213 830 D C 0.474 176.919 176.300 0.242 0.000 1.135 830 D CA 0.558 54.705 54.000 0.245 0.000 0.834 830 D CB 0.867 41.787 40.800 0.199 0.000 1.009 830 D HN 0.741 nan 8.370 nan 0.000 0.507 831 E N 0.350 120.645 120.200 0.159 0.000 2.393 831 E HA 0.608 4.955 4.350 -0.004 0.000 0.273 831 E C -1.038 175.602 176.600 0.067 0.000 0.918 831 E CA -1.059 55.405 56.400 0.106 0.000 0.773 831 E CB 2.228 32.005 29.700 0.129 0.000 1.275 831 E HN -0.053 nan 8.360 nan 0.000 0.451 832 L N 2.062 123.312 121.223 0.044 0.000 2.362 832 L HA 0.526 4.864 4.340 -0.004 0.000 0.275 832 L C -0.999 175.896 176.870 0.042 0.000 0.998 832 L CA -1.074 53.781 54.840 0.024 0.000 0.820 832 L CB 1.424 43.491 42.059 0.014 0.000 1.270 832 L HN 0.526 nan 8.230 nan 0.000 0.415 833 I N 4.028 124.589 120.570 -0.016 0.000 2.406 833 I HA 0.505 4.672 4.170 -0.004 0.000 0.290 833 I C -0.478 175.620 176.117 -0.031 0.000 0.999 833 I CA -0.048 61.214 61.300 -0.063 0.000 1.124 833 I CB 1.725 39.524 38.000 -0.335 0.000 1.289 833 I HN 0.304 nan 8.210 nan 0.000 0.441 834 L N 5.377 126.627 121.223 0.046 0.000 2.257 834 L HA 0.734 5.072 4.340 -0.004 0.000 0.257 834 L C -0.408 176.480 176.870 0.029 0.000 1.033 834 L CA -0.649 54.206 54.840 0.026 0.000 0.835 834 L CB 1.614 43.667 42.059 -0.010 0.000 1.398 834 L HN 0.687 nan 8.230 nan 0.000 0.429 835 E N 0.127 120.302 120.200 -0.042 0.000 2.340 835 E HA 0.926 5.273 4.350 -0.004 0.000 0.273 835 E C -1.524 174.964 176.600 -0.186 0.000 0.891 835 E CA -1.103 55.310 56.400 0.021 0.000 0.757 835 E CB 2.602 32.406 29.700 0.173 0.000 1.231 835 E HN 0.737 nan 8.360 nan 0.000 0.439 836 A N 2.127 124.777 122.820 -0.283 0.000 2.566 836 A HA 0.615 4.933 4.320 -0.004 0.000 0.290 836 A C -2.986 173.916 177.584 -1.137 0.000 1.071 836 A CA -1.411 50.062 52.037 -0.940 0.000 0.658 836 A CB 1.126 19.739 19.000 -0.645 0.000 1.285 836 A HN 0.498 nan 8.150 nan 0.000 0.427 837 P HA 0.102 nan 4.420 nan 0.000 0.267 837 P C 0.471 177.492 177.300 -0.464 0.000 1.200 837 P CA 0.087 62.564 63.100 -1.038 0.000 0.772 837 P CB 0.538 31.807 31.700 -0.719 0.000 0.855 838 K N 1.938 122.207 120.400 -0.219 0.000 2.211 838 K HA -0.196 4.122 4.320 -0.004 0.000 0.204 838 K C 0.759 177.266 176.600 -0.155 0.000 1.047 838 K CA 1.725 57.940 56.287 -0.120 0.000 0.935 838 K CB -0.390 32.107 32.500 -0.005 0.000 0.728 838 K HN 0.265 nan 8.250 nan 0.000 0.452 839 E N 1.261 121.361 120.200 -0.167 0.000 2.478 839 E HA -0.071 4.276 4.350 -0.004 0.000 0.198 839 E C 0.956 177.439 176.600 -0.194 0.000 1.046 839 E CA 0.815 57.127 56.400 -0.147 0.000 0.870 839 E CB 0.179 29.809 29.700 -0.117 0.000 0.818 839 E HN 0.497 nan 8.360 nan 0.000 0.527 840 E N -0.519 119.517 120.200 -0.273 0.000 2.476 840 E HA 0.058 4.405 4.350 -0.004 0.000 0.199 840 E C 1.294 177.690 176.600 -0.341 0.000 1.021 840 E CA -0.148 56.070 56.400 -0.304 0.000 0.907 840 E CB 0.190 29.668 29.700 -0.371 0.000 0.974 840 E HN 0.195 nan 8.360 nan 0.000 0.489 841 M N 0.923 120.310 119.600 -0.355 0.000 2.073 841 M HA -0.206 4.271 4.480 -0.004 0.000 0.258 841 M C 1.857 177.955 176.300 -0.337 0.000 1.070 841 M CA 1.707 56.733 55.300 -0.456 0.000 1.103 841 M CB -0.928 31.248 32.600 -0.706 0.000 1.321 841 M HN 0.138 nan 8.290 nan 0.000 0.405 842 E N -0.559 119.508 120.200 -0.222 0.000 2.118 842 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 842 E C 2.233 178.737 176.600 -0.159 0.000 0.992 842 E CA 0.953 57.276 56.400 -0.128 0.000 0.804 842 E CB -0.172 29.482 29.700 -0.076 0.000 0.741 842 E HN 0.498 nan 8.360 nan 0.000 0.458 843 R N 0.341 120.719 120.500 -0.203 0.000 2.090 843 R HA -0.028 4.310 4.340 -0.004 0.000 0.228 843 R C 2.495 178.618 176.300 -0.296 0.000 1.110 843 R CA 0.656 56.628 56.100 -0.213 0.000 0.973 843 R CB -0.164 30.014 30.300 -0.204 0.000 0.869 843 R HN 0.204 nan 8.270 nan 0.000 0.440 844 L N -0.218 120.752 121.223 -0.423 0.000 2.141 844 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 844 L C 2.487 178.996 176.870 -0.603 0.000 1.094 844 L CA 0.785 55.219 54.840 -0.677 0.000 0.763 844 L CB -0.469 40.899 42.059 -1.150 0.000 0.908 844 L HN 0.301 nan 8.230 nan 0.000 0.437 845 C N -0.149 118.951 119.300 -0.334 0.000 2.410 845 C HA -0.151 4.306 4.460 -0.004 0.000 0.281 845 C C 2.904 177.630 174.990 -0.440 0.000 1.318 845 C CA 0.937 59.769 59.018 -0.310 0.000 1.776 845 C CB -1.004 26.723 27.740 -0.023 0.000 1.942 845 C HN 0.450 nan 8.230 nan 0.000 0.508 846 R N -0.974 119.361 120.500 -0.274 0.000 2.123 846 R HA 0.106 4.443 4.340 -0.004 0.000 0.209 846 R C 2.031 178.212 176.300 -0.199 0.000 1.078 846 R CA 0.360 56.340 56.100 -0.200 0.000 1.028 846 R CB -0.459 29.765 30.300 -0.128 0.000 0.939 846 R HN 0.320 nan 8.270 nan 0.000 0.463 847 L N 0.930 122.016 121.223 -0.227 0.000 2.005 847 L HA -0.105 4.233 4.340 -0.004 0.000 0.207 847 L C 1.992 178.742 176.870 -0.200 0.000 1.072 847 L CA 1.634 56.352 54.840 -0.203 0.000 0.744 847 L CB -0.353 41.573 42.059 -0.221 0.000 0.895 847 L HN -0.107 nan 8.230 nan 0.000 0.433 848 V N 0.465 120.221 119.914 -0.263 0.000 2.255 848 V HA -0.202 3.915 4.120 -0.004 0.000 0.247 848 V C -0.020 175.999 176.094 -0.124 0.000 1.051 848 V CA 2.343 64.531 62.300 -0.186 0.000 1.018 848 V CB -2.020 29.702 31.823 -0.168 0.000 0.641 848 V HN 0.355 nan 8.190 nan 0.000 0.445 849 P HA -0.172 nan 4.420 nan 0.000 0.215 849 P C 1.653 178.907 177.300 -0.077 0.000 1.153 849 P CA 1.568 64.611 63.100 -0.096 0.000 0.853 849 P CB 0.068 31.714 31.700 -0.091 0.000 0.788 850 E N -0.193 119.958 120.200 -0.081 0.000 2.031 850 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 850 E C 1.861 178.435 176.600 -0.043 0.000 0.994 850 E CA 1.338 57.706 56.400 -0.053 0.000 0.800 850 E CB -1.259 28.403 29.700 -0.063 0.000 0.752 850 E HN -0.099 nan 8.360 nan 0.000 0.447 851 V N 0.573 120.452 119.914 -0.060 0.000 2.332 851 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 851 V C 2.486 178.573 176.094 -0.013 0.000 1.055 851 V CA 2.242 64.517 62.300 -0.042 0.000 1.038 851 V CB -0.509 31.278 31.823 -0.060 0.000 0.651 851 V HN 0.365 nan 8.190 nan 0.000 0.450 852 M N -0.791 118.786 119.600 -0.037 0.000 2.175 852 M HA -0.174 4.304 4.480 -0.004 0.000 0.264 852 M C 2.155 178.530 176.300 0.126 0.000 1.063 852 M CA 1.752 57.047 55.300 -0.009 0.000 1.119 852 M CB -0.435 31.983 32.600 -0.303 0.000 1.377 852 M HN 0.347 nan 8.290 nan 0.000 0.415 853 E N -0.232 120.000 120.200 0.053 0.000 2.208 853 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 853 E C 1.610 178.249 176.600 0.064 0.000 0.988 853 E CA 0.659 57.116 56.400 0.095 0.000 0.828 853 E CB 0.164 29.890 29.700 0.043 0.000 0.763 853 E HN 0.433 nan 8.360 nan 0.000 0.478 854 Q N -0.741 119.080 119.800 0.035 0.000 2.247 854 Q HA 0.213 4.551 4.340 -0.004 0.000 0.204 854 Q C 1.581 177.586 176.000 0.009 0.000 0.872 854 Q CA 0.184 55.995 55.803 0.013 0.000 0.951 854 Q CB 0.882 29.619 28.738 -0.002 0.000 1.099 854 Q HN 0.181 nan 8.270 nan 0.000 0.501 855 A N 1.012 123.851 122.820 0.030 0.000 1.917 855 A HA -0.053 4.265 4.320 -0.004 0.000 0.219 855 A C 1.293 178.866 177.584 -0.018 0.000 1.182 855 A CA 1.806 53.853 52.037 0.017 0.000 0.633 855 A CB -0.158 18.874 19.000 0.053 0.000 0.819 855 A HN 0.228 nan 8.150 nan 0.000 0.448 856 V N -5.178 114.713 119.914 -0.039 0.000 3.078 856 V HA 0.711 4.829 4.120 -0.004 0.000 0.311 856 V C -0.666 175.379 176.094 -0.081 0.000 1.138 856 V CA -0.557 61.699 62.300 -0.074 0.000 1.007 856 V CB 1.701 33.449 31.823 -0.126 0.000 1.045 856 V HN 0.019 nan 8.190 nan 0.000 0.432 857 T N 4.537 119.040 114.554 -0.085 0.000 2.788 857 T HA 0.701 5.048 4.350 -0.004 0.000 0.296 857 T C -0.233 174.395 174.700 -0.120 0.000 1.009 857 T CA -0.165 61.892 62.100 -0.070 0.000 0.949 857 T CB 0.513 69.364 68.868 -0.028 0.000 0.946 857 T HN 0.620 nan 8.240 nan 0.000 0.453 858 L N 2.228 123.361 121.223 -0.150 0.000 2.347 858 L HA 0.564 4.902 4.340 -0.004 0.000 0.268 858 L C 1.726 178.632 176.870 0.060 0.000 1.019 858 L CA -1.199 53.505 54.840 -0.226 0.000 0.806 858 L CB 1.088 42.921 42.059 -0.376 0.000 1.339 858 L HN 0.498 nan 8.230 nan 0.000 0.463 859 R N -0.170 120.522 120.500 0.319 0.000 2.280 859 R HA 0.031 4.369 4.340 -0.004 0.000 0.207 859 R C -0.165 176.204 176.300 0.115 0.000 1.043 859 R CA 0.395 56.613 56.100 0.196 0.000 1.006 859 R CB -0.089 30.314 30.300 0.170 0.000 0.885 859 R HN 0.502 nan 8.270 nan 0.000 0.467 860 V N -2.104 117.862 119.914 0.085 0.000 2.914 860 V HA 0.569 4.686 4.120 -0.004 0.000 0.314 860 V C -2.606 173.492 176.094 0.006 0.000 1.084 860 V CA -2.926 59.409 62.300 0.059 0.000 0.963 860 V CB 2.279 34.139 31.823 0.062 0.000 1.025 860 V HN -0.154 nan 8.190 nan 0.000 0.432 861 P HA 0.411 nan 4.420 nan 0.000 0.274 861 P C -0.960 176.325 177.300 -0.024 0.000 1.246 861 P CA -0.381 62.724 63.100 0.009 0.000 0.795 861 P CB 1.175 32.898 31.700 0.038 0.000 1.006 862 L N 1.105 122.327 121.223 -0.002 0.000 2.317 862 L HA 0.465 4.802 4.340 -0.004 0.000 0.281 862 L C 0.723 177.641 176.870 0.081 0.000 1.024 862 L CA -0.652 54.203 54.840 0.025 0.000 0.810 862 L CB 1.416 43.522 42.059 0.078 0.000 1.240 862 L HN 0.370 nan 8.230 nan 0.000 0.427 863 K N 2.507 122.968 120.400 0.100 0.000 2.292 863 K HA 0.667 4.985 4.320 -0.004 0.000 0.257 863 K C -1.623 175.036 176.600 0.099 0.000 0.940 863 K CA -0.556 55.786 56.287 0.092 0.000 0.811 863 K CB 2.070 34.619 32.500 0.083 0.000 1.120 863 K HN 0.332 nan 8.250 nan 0.000 0.428 864 V N 3.770 123.710 119.914 0.044 0.000 2.588 864 V HA 0.290 4.407 4.120 -0.004 0.000 0.304 864 V C -0.768 175.350 176.094 0.039 0.000 1.042 864 V CA -0.934 61.352 62.300 -0.024 0.000 0.877 864 V CB 1.853 33.594 31.823 -0.135 0.000 0.996 864 V HN 0.838 nan 8.190 nan 0.000 0.425 865 D N 2.951 123.350 120.400 -0.003 0.000 2.268 865 D HA 0.648 5.286 4.640 -0.004 0.000 0.249 865 D C -1.002 175.215 176.300 -0.138 0.000 1.008 865 D CA 0.121 54.059 54.000 -0.104 0.000 0.939 865 D CB 2.318 43.055 40.800 -0.105 0.000 1.170 865 D HN 0.602 nan 8.370 nan 0.000 0.468 866 Y N -2.051 117.942 120.300 -0.512 0.000 2.581 866 Y HA 0.600 5.148 4.550 -0.004 0.000 0.337 866 Y C -1.073 174.228 175.900 -0.999 0.000 1.108 866 Y CA -0.922 56.804 58.100 -0.622 0.000 1.033 866 Y CB 1.573 39.797 38.460 -0.393 0.000 1.318 866 Y HN 0.293 nan 8.280 nan 0.000 0.459 867 H N 1.020 119.922 119.070 -0.278 0.000 3.017 867 H HA 0.481 5.035 4.556 -0.004 0.000 0.346 867 H C -1.787 173.418 175.328 -0.205 0.000 1.286 867 H CA -0.943 54.958 56.048 -0.245 0.000 1.120 867 H CB 2.715 32.344 29.762 -0.222 0.000 1.860 867 H HN 0.899 nan 8.280 nan 0.000 0.542 868 Y N -1.409 118.876 120.300 -0.024 0.000 2.581 868 Y HA 0.721 5.269 4.550 -0.004 0.000 0.337 868 Y C -0.474 175.475 175.900 0.081 0.000 1.108 868 Y CA -0.773 57.343 58.100 0.027 0.000 1.033 868 Y CB 1.726 40.264 38.460 0.130 0.000 1.318 868 Y HN 0.957 nan 8.280 nan 0.000 0.459 869 G N -0.053 108.904 108.800 0.262 0.000 2.488 869 G HA2 0.375 4.332 3.960 -0.004 0.000 0.301 869 G HA3 0.375 4.332 3.960 -0.004 0.000 0.301 869 G C -0.235 174.795 174.900 0.217 0.000 1.339 869 G CA -0.508 44.695 45.100 0.171 0.000 0.803 869 G HN 1.205 nan 8.290 nan 0.000 0.482 870 S N -1.597 114.209 115.700 0.176 0.000 2.447 870 S HA 0.199 4.667 4.470 -0.004 0.000 0.233 870 S C 1.184 175.899 174.600 0.191 0.000 1.006 870 S CA 1.801 60.105 58.200 0.173 0.000 0.957 870 S CB -0.451 62.831 63.200 0.137 0.000 0.773 870 S HN 1.830 nan 8.310 nan 0.000 0.507 871 T N -4.732 109.955 114.554 0.222 0.000 2.841 871 T HA 0.394 4.741 4.350 -0.004 0.000 0.296 871 T C -0.134 174.785 174.700 0.365 0.000 1.166 871 T CA -0.685 61.583 62.100 0.280 0.000 1.007 871 T CB 0.468 69.498 68.868 0.269 0.000 1.253 871 T HN 0.151 nan 8.240 nan 0.000 0.511 872 W N 0.525 121.943 121.300 0.196 0.000 2.363 872 W HA -0.079 4.579 4.660 -0.004 0.000 0.296 872 W C 1.880 178.474 176.519 0.124 0.000 1.212 872 W CA 1.013 58.445 57.345 0.145 0.000 1.260 872 W CB -1.095 28.445 29.460 0.135 0.000 1.131 872 W HN 0.896 nan 8.180 nan 0.000 0.530 873 Y N 1.558 121.954 120.300 0.160 0.000 2.181 873 Y HA -0.244 4.303 4.550 -0.004 0.000 0.288 873 Y C 2.121 178.015 175.900 -0.009 0.000 1.146 873 Y CA 2.598 60.686 58.100 -0.020 0.000 1.164 873 Y CB -0.635 37.823 38.460 -0.003 0.000 0.982 873 Y HN -0.175 nan 8.280 nan 0.000 0.515 874 D N 0.356 120.832 120.400 0.128 0.000 2.312 874 D HA -0.009 4.629 4.640 -0.004 0.000 0.211 874 D C 0.936 177.202 176.300 -0.056 0.000 0.964 874 D CA 0.997 54.999 54.000 0.002 0.000 0.877 874 D CB -0.289 40.581 40.800 0.116 0.000 0.924 874 D HN 0.360 nan 8.370 nan 0.000 0.515 875 A N 1.651 124.493 122.820 0.037 0.000 3.029 875 A HA 0.146 4.464 4.320 -0.004 0.000 0.251 875 A C 0.611 178.151 177.584 -0.073 0.000 1.749 875 A CA -0.057 52.016 52.037 0.060 0.000 1.386 875 A CB -0.806 18.325 19.000 0.220 0.000 1.043 875 A HN 0.207 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.235 120.400 -0.275 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 876 K CA 0.000 55.913 56.287 -0.623 0.000 0.838 876 K CB 0.000 32.184 32.500 -0.527 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543