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 1nk5_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 0.000 177.587 177.584 0.005 0.000 1.274 297 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 297 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 298 K N 1.534 121.939 120.400 0.009 0.000 2.397 298 K HA 0.587 4.905 4.320 -0.004 0.000 0.265 298 K C 0.235 176.862 176.600 0.045 0.000 0.982 298 K CA 1.000 57.304 56.287 0.030 0.000 0.931 298 K CB 0.254 32.765 32.500 0.019 0.000 0.943 298 K HN 1.590 nan 8.250 nan 0.000 0.501 299 M N 1.783 121.441 119.600 0.097 0.000 2.238 299 M HA 0.552 5.030 4.480 -0.004 0.000 0.350 299 M C 0.156 176.560 176.300 0.174 0.000 1.138 299 M CA -0.547 54.826 55.300 0.121 0.000 1.040 299 M CB 1.532 34.214 32.600 0.135 0.000 1.639 299 M HN 0.801 nan 8.290 nan 0.000 0.451 300 A N 5.098 127.967 122.820 0.082 0.000 2.440 300 A HA 0.640 4.958 4.320 -0.004 0.000 0.251 300 A C -0.891 176.752 177.584 0.099 0.000 1.089 300 A CA -0.177 51.858 52.037 -0.002 0.000 0.779 300 A CB -0.211 18.760 19.000 -0.049 0.000 1.022 300 A HN 0.919 nan 8.150 nan 0.000 0.492 301 F N -1.358 118.535 119.950 -0.096 0.000 2.744 301 F HA 0.571 5.094 4.527 -0.006 0.000 0.311 301 F C -0.626 175.114 175.800 -0.100 0.000 1.144 301 F CA -0.810 57.109 58.000 -0.135 0.000 0.938 301 F CB 0.810 39.762 39.000 -0.080 0.000 1.292 301 F HN 0.296 nan 8.300 nan 0.000 0.444 302 T N 3.328 117.914 114.554 0.053 0.000 2.728 302 T HA 0.385 4.733 4.350 -0.004 0.000 0.296 302 T C -0.416 174.476 174.700 0.320 0.000 0.940 302 T CA -0.272 61.869 62.100 0.069 0.000 1.013 302 T CB 0.869 69.788 68.868 0.085 0.000 0.912 302 T HN 0.747 nan 8.240 nan 0.000 0.484 303 L N 4.167 125.528 121.223 0.230 0.000 2.328 303 L HA 0.531 4.869 4.340 -0.004 0.000 0.280 303 L C 0.589 177.602 176.870 0.238 0.000 1.111 303 L CA -0.579 54.491 54.840 0.384 0.000 0.909 303 L CB -0.301 41.931 42.059 0.289 0.000 1.277 303 L HN 0.710 nan 8.230 nan 0.000 0.433 304 A N 2.962 125.916 122.820 0.225 0.000 2.425 304 A HA 0.169 4.487 4.320 -0.004 0.000 0.249 304 A C 0.531 178.146 177.584 0.052 0.000 1.084 304 A CA -0.359 51.744 52.037 0.110 0.000 0.781 304 A CB 0.261 19.305 19.000 0.073 0.000 1.019 304 A HN 0.749 nan 8.150 nan 0.000 0.490 305 D N 0.315 120.729 120.400 0.024 0.000 2.367 305 D HA 0.091 4.729 4.640 -0.004 0.000 0.207 305 D C 0.499 176.779 176.300 -0.034 0.000 1.034 305 D CA 0.680 54.682 54.000 0.003 0.000 0.861 305 D CB 0.285 41.091 40.800 0.010 0.000 0.943 305 D HN 0.749 nan 8.370 nan 0.000 0.515 306 R N -1.116 119.353 120.500 -0.051 0.000 2.692 306 R HA 0.485 4.822 4.340 -0.004 0.000 0.269 306 R C -1.212 175.019 176.300 -0.115 0.000 1.030 306 R CA -0.805 55.247 56.100 -0.080 0.000 0.882 306 R CB 1.078 31.345 30.300 -0.054 0.000 1.250 306 R HN -0.310 nan 8.270 nan 0.000 0.465 307 V N 1.789 121.616 119.914 -0.144 0.000 2.614 307 V HA 0.309 4.427 4.120 -0.004 0.000 0.291 307 V C 0.561 176.564 176.094 -0.151 0.000 1.049 307 V CA 0.223 62.414 62.300 -0.181 0.000 1.038 307 V CB 1.092 32.822 31.823 -0.156 0.000 0.980 307 V HN 0.971 nan 8.190 nan 0.000 0.481 308 T N 0.448 114.876 114.554 -0.210 0.000 2.940 308 T HA 0.465 4.813 4.350 -0.004 0.000 0.288 308 T C 0.673 175.235 174.700 -0.229 0.000 1.045 308 T CA -0.597 61.392 62.100 -0.185 0.000 1.018 308 T CB 1.968 70.735 68.868 -0.169 0.000 1.151 308 T HN 0.446 nan 8.240 nan 0.000 0.529 309 E N 0.586 120.678 120.200 -0.180 0.000 2.110 309 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 309 E C 1.937 178.392 176.600 -0.242 0.000 0.988 309 E CA 1.913 58.207 56.400 -0.176 0.000 0.804 309 E CB -0.261 29.365 29.700 -0.123 0.000 0.745 309 E HN 0.905 nan 8.360 nan 0.000 0.458 310 E N -0.616 119.403 120.200 -0.301 0.000 2.409 310 E HA -0.140 4.207 4.350 -0.004 0.000 0.198 310 E C 1.561 177.950 176.600 -0.352 0.000 1.024 310 E CA 0.731 56.908 56.400 -0.373 0.000 0.861 310 E CB -0.228 29.224 29.700 -0.414 0.000 0.788 310 E HN 0.315 nan 8.360 nan 0.000 0.521 311 M N 0.585 119.832 119.600 -0.589 0.000 2.556 311 M HA 0.132 4.609 4.480 -0.004 0.000 0.245 311 M C 0.739 176.597 176.300 -0.738 0.000 1.128 311 M CA 0.570 55.375 55.300 -0.825 0.000 1.069 311 M CB 0.334 32.427 32.600 -0.846 0.000 1.469 311 M HN 0.122 nan 8.290 nan 0.000 0.494 312 L N 0.190 121.065 121.223 -0.581 0.000 3.108 312 L HA 0.452 4.790 4.340 -0.004 0.000 0.251 312 L C 0.694 177.462 176.870 -0.171 0.000 1.315 312 L CA -0.794 53.584 54.840 -0.768 0.000 1.048 312 L CB -0.418 41.361 42.059 -0.467 0.000 1.432 312 L HN 0.030 nan 8.230 nan 0.000 0.543 313 A N 0.591 123.408 122.820 -0.005 0.000 2.409 313 A HA 0.063 4.381 4.320 -0.004 0.000 0.246 313 A C 1.170 178.982 177.584 0.380 0.000 1.099 313 A CA 0.165 52.331 52.037 0.215 0.000 0.789 313 A CB 0.217 19.335 19.000 0.196 0.000 1.053 313 A HN 0.545 nan 8.150 nan 0.000 0.503 314 D N -0.757 119.810 120.400 0.279 0.000 2.349 314 D HA 0.049 4.687 4.640 -0.004 0.000 0.224 314 D C 0.254 176.687 176.300 0.221 0.000 1.029 314 D CA 0.551 54.694 54.000 0.238 0.000 0.879 314 D CB 0.011 40.900 40.800 0.148 0.000 0.906 314 D HN 0.442 nan 8.370 nan 0.000 0.528 315 K N -0.366 120.208 120.400 0.291 0.000 2.561 315 K HA 0.580 4.897 4.320 -0.004 0.000 0.254 315 K C -2.069 174.798 176.600 0.445 0.000 0.942 315 K CA -0.609 55.872 56.287 0.323 0.000 0.818 315 K CB 2.015 34.684 32.500 0.283 0.000 1.306 315 K HN 0.028 nan 8.250 nan 0.000 0.435 316 A N 1.851 124.962 122.820 0.486 0.000 2.586 316 A HA 0.762 5.079 4.320 -0.004 0.000 0.291 316 A C -1.782 176.068 177.584 0.444 0.000 1.062 316 A CA -0.502 51.779 52.037 0.407 0.000 0.666 316 A CB 1.367 20.559 19.000 0.319 0.000 1.281 316 A HN 0.726 nan 8.150 nan 0.000 0.421 317 A N 0.377 123.418 122.820 0.367 0.000 2.289 317 A HA 0.639 4.956 4.320 -0.004 0.000 0.298 317 A C -0.662 177.069 177.584 0.245 0.000 1.208 317 A CA -0.219 52.026 52.037 0.345 0.000 0.845 317 A CB 0.208 19.417 19.000 0.349 0.000 1.125 317 A HN 1.859 nan 8.150 nan 0.000 0.517 318 L N 3.652 125.019 121.223 0.240 0.000 2.346 318 L HA 0.734 5.071 4.340 -0.004 0.000 0.276 318 L C -1.034 175.936 176.870 0.167 0.000 1.006 318 L CA -0.310 54.672 54.840 0.235 0.000 0.817 318 L CB 2.122 44.349 42.059 0.280 0.000 1.272 318 L HN 0.376 nan 8.230 nan 0.000 0.421 319 V N 5.715 125.717 119.914 0.148 0.000 2.443 319 V HA 0.482 4.600 4.120 -0.004 0.000 0.293 319 V C -0.743 175.415 176.094 0.106 0.000 1.021 319 V CA -0.556 61.808 62.300 0.107 0.000 0.848 319 V CB 1.900 33.764 31.823 0.069 0.000 0.998 319 V HN 0.506 nan 8.190 nan 0.000 0.424 320 V N 4.044 124.013 119.914 0.092 0.000 2.276 320 V HA 0.330 4.447 4.120 -0.004 0.000 0.268 320 V C 0.048 176.176 176.094 0.057 0.000 1.032 320 V CA -0.661 61.687 62.300 0.080 0.000 0.810 320 V CB 1.294 33.165 31.823 0.079 0.000 1.060 320 V HN 0.919 nan 8.190 nan 0.000 0.446 321 E N 3.284 123.524 120.200 0.066 0.000 2.299 321 E HA 0.303 4.650 4.350 -0.004 0.000 0.272 321 E C -0.728 175.888 176.600 0.027 0.000 1.043 321 E CA 0.236 56.674 56.400 0.064 0.000 0.895 321 E CB 1.088 30.856 29.700 0.113 0.000 1.011 321 E HN 0.412 nan 8.360 nan 0.000 0.432 322 V N 6.543 126.463 119.914 0.009 0.000 2.349 322 V HA 0.093 4.211 4.120 -0.004 0.000 0.284 322 V C 0.824 176.889 176.094 -0.049 0.000 1.014 322 V CA -0.532 61.763 62.300 -0.007 0.000 0.826 322 V CB 1.431 33.270 31.823 0.026 0.000 1.009 322 V HN 0.691 nan 8.190 nan 0.000 0.431 323 V N 2.631 122.458 119.914 -0.145 0.000 2.488 323 V HA -0.009 4.108 4.120 -0.004 0.000 0.246 323 V C 1.266 177.272 176.094 -0.147 0.000 1.046 323 V CA 0.969 63.100 62.300 -0.281 0.000 1.053 323 V CB -0.267 31.252 31.823 -0.506 0.000 0.679 323 V HN 0.827 nan 8.190 nan 0.000 0.458 324 E N 0.933 121.081 120.200 -0.087 0.000 2.465 324 E HA -0.065 4.283 4.350 -0.004 0.000 0.260 324 E C 0.996 177.584 176.600 -0.019 0.000 0.980 324 E CA 0.134 56.502 56.400 -0.053 0.000 0.927 324 E CB 0.719 30.389 29.700 -0.049 0.000 0.934 324 E HN 0.520 nan 8.360 nan 0.000 0.459 325 E N 1.757 121.945 120.200 -0.021 0.000 2.077 325 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 325 E C 0.693 177.261 176.600 -0.053 0.000 0.989 325 E CA 0.668 57.065 56.400 -0.004 0.000 0.800 325 E CB 0.130 29.827 29.700 -0.006 0.000 0.746 325 E HN 0.301 nan 8.360 nan 0.000 0.452 326 N N 0.515 119.153 118.700 -0.103 0.000 2.437 326 N HA -0.038 4.700 4.740 -0.004 0.000 0.243 326 N C -0.114 175.272 175.510 -0.207 0.000 1.041 326 N CA -0.069 52.847 53.050 -0.222 0.000 0.940 326 N CB 0.455 38.863 38.487 -0.132 0.000 1.133 326 N HN 0.092 nan 8.380 nan 0.000 0.506 327 Y N 1.346 121.566 120.300 -0.134 0.000 2.529 327 Y HA 0.251 4.798 4.550 -0.004 0.000 0.290 327 Y C 0.327 176.094 175.900 -0.222 0.000 1.177 327 Y CA -0.439 57.566 58.100 -0.158 0.000 1.305 327 Y CB -0.832 37.552 38.460 -0.126 0.000 1.047 327 Y HN 0.371 nan 8.280 nan 0.000 0.522 328 H N 2.760 121.760 119.070 -0.116 0.000 2.975 328 H HA 0.018 4.572 4.556 -0.004 0.000 0.303 328 H C 0.342 175.132 175.328 -0.897 0.000 1.023 328 H CA 0.888 56.723 56.048 -0.356 0.000 1.473 328 H CB 0.454 30.069 29.762 -0.245 0.000 1.498 328 H HN 0.348 nan 8.280 nan 0.000 0.549 329 D N 0.795 120.338 120.400 -1.427 0.000 2.911 329 D HA -0.180 4.458 4.640 -0.004 0.000 0.227 329 D C -0.085 175.994 176.300 -0.368 0.000 1.164 329 D CA 0.911 54.344 54.000 -0.946 0.000 0.782 329 D CB -0.679 39.415 40.800 -1.176 0.000 1.094 329 D HN 0.751 nan 8.370 nan 0.000 0.425 330 A N -0.222 122.465 122.820 -0.221 0.000 2.264 330 A HA 0.692 5.009 4.320 -0.004 0.000 0.304 330 A C -2.177 175.380 177.584 -0.044 0.000 1.100 330 A CA -0.985 50.990 52.037 -0.104 0.000 0.839 330 A CB 0.664 19.631 19.000 -0.054 0.000 1.121 330 A HN 0.088 nan 8.150 nan 0.000 0.496 331 P HA 0.385 nan 4.420 nan 0.000 0.275 331 P C -0.965 176.335 177.300 -0.001 0.000 1.228 331 P CA 0.011 63.103 63.100 -0.012 0.000 0.786 331 P CB 0.527 32.218 31.700 -0.016 0.000 0.927 332 I N 2.568 123.145 120.570 0.012 0.000 2.307 332 I HA 0.054 4.222 4.170 -0.004 0.000 0.289 332 I C 1.483 177.612 176.117 0.020 0.000 1.021 332 I CA -0.500 60.810 61.300 0.018 0.000 1.224 332 I CB 1.426 39.443 38.000 0.027 0.000 1.376 332 I HN 0.202 nan 8.210 nan 0.000 0.470 333 V N 3.209 123.140 119.914 0.028 0.000 3.129 333 V HA 0.438 4.555 4.120 -0.004 0.000 0.259 333 V C 0.744 176.904 176.094 0.109 0.000 1.116 333 V CA 0.795 63.130 62.300 0.059 0.000 1.127 333 V CB -0.526 31.330 31.823 0.055 0.000 0.742 333 V HN 0.817 nan 8.190 nan 0.000 0.474 334 G N -0.706 108.144 108.800 0.084 0.000 2.387 334 G HA2 0.578 4.536 3.960 -0.004 0.000 0.294 334 G HA3 0.578 4.536 3.960 -0.004 0.000 0.294 334 G C -1.704 173.174 174.900 -0.036 0.000 1.509 334 G CA -0.721 44.412 45.100 0.056 0.000 0.806 334 G HN 0.201 nan 8.290 nan 0.000 0.546 335 I N 0.308 120.714 120.570 -0.273 0.000 2.608 335 I HA 0.734 4.902 4.170 -0.004 0.000 0.295 335 I C 0.135 176.138 176.117 -0.189 0.000 1.049 335 I CA -1.042 60.154 61.300 -0.174 0.000 1.063 335 I CB 2.328 40.207 38.000 -0.202 0.000 1.248 335 I HN 0.830 nan 8.210 nan 0.000 0.424 336 A N 5.242 128.064 122.820 0.004 0.000 2.449 336 A HA 0.878 5.195 4.320 -0.004 0.000 0.302 336 A C -1.411 176.231 177.584 0.095 0.000 1.048 336 A CA -0.525 51.545 52.037 0.055 0.000 0.708 336 A CB 1.889 20.932 19.000 0.071 0.000 1.274 336 A HN 0.392 nan 8.150 nan 0.000 0.410 337 V N 2.068 122.055 119.914 0.121 0.000 2.577 337 V HA 0.559 4.677 4.120 -0.004 0.000 0.303 337 V C -0.839 175.340 176.094 0.142 0.000 1.042 337 V CA -0.503 61.880 62.300 0.137 0.000 0.872 337 V CB 1.823 33.686 31.823 0.068 0.000 0.998 337 V HN 0.729 nan 8.190 nan 0.000 0.423 338 V N 5.515 125.421 119.914 -0.013 0.000 2.443 338 V HA 0.626 4.744 4.120 -0.004 0.000 0.293 338 V C -0.424 175.268 176.094 -0.669 0.000 1.021 338 V CA -0.493 61.652 62.300 -0.258 0.000 0.848 338 V CB 1.744 33.391 31.823 -0.293 0.000 0.998 338 V HN 1.116 nan 8.190 nan 0.000 0.424 339 N N 2.409 120.725 118.700 -0.640 0.000 3.387 339 N HA 0.305 5.043 4.740 -0.004 0.000 0.322 339 N C 0.835 175.996 175.510 -0.582 0.000 1.588 339 N CA -0.420 52.124 53.050 -0.842 0.000 0.778 339 N CB 0.546 38.891 38.487 -0.238 0.000 1.883 339 N HN 0.491 nan 8.380 nan 0.000 0.628 340 E N -1.172 118.846 120.200 -0.304 0.000 2.160 340 E HA -0.274 4.074 4.350 -0.004 0.000 0.195 340 E C 0.354 176.817 176.600 -0.227 0.000 0.991 340 E CA 1.403 57.697 56.400 -0.177 0.000 0.810 340 E CB -0.577 28.991 29.700 -0.221 0.000 0.742 340 E HN 0.547 nan 8.360 nan 0.000 0.466 341 H N 0.729 119.834 119.070 0.058 0.000 2.551 341 H HA 0.318 4.872 4.556 -0.005 0.000 0.266 341 H C 1.227 176.579 175.328 0.040 0.000 0.977 341 H CA 0.886 56.996 56.048 0.104 0.000 1.163 341 H CB 0.869 30.746 29.762 0.192 0.000 1.381 341 H HN 0.396 nan 8.280 nan 0.000 0.581 342 G N 0.483 109.272 108.800 -0.018 0.000 2.302 342 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.276 342 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.276 342 G C -1.333 173.261 174.900 -0.511 0.000 1.316 342 G CA -1.165 43.758 45.100 -0.295 0.000 0.988 342 G HN 0.157 nan 8.290 nan 0.000 0.479 343 R N -0.483 119.613 120.500 -0.674 0.000 2.445 343 R HA 0.696 5.034 4.340 -0.004 0.000 0.308 343 R C -1.359 174.573 176.300 -0.614 0.000 0.961 343 R CA -0.431 55.400 56.100 -0.449 0.000 0.862 343 R CB 1.341 31.560 30.300 -0.136 0.000 1.144 343 R HN 0.313 nan 8.270 nan 0.000 0.447 344 F N 1.881 121.863 119.950 0.054 0.000 2.576 344 F HA 0.481 5.009 4.527 0.002 0.000 0.313 344 F C -0.562 175.295 175.800 0.095 0.000 1.078 344 F CA -1.192 56.866 58.000 0.097 0.000 0.921 344 F CB 1.472 40.469 39.000 -0.005 0.000 1.232 344 F HN 0.342 nan 8.300 nan 0.000 0.459 345 F N 3.525 123.598 119.950 0.206 0.000 2.507 345 F HA 0.816 5.341 4.527 -0.004 0.000 0.325 345 F C -1.817 174.013 175.800 0.050 0.000 1.116 345 F CA -0.924 57.108 58.000 0.055 0.000 0.930 345 F CB 1.078 40.082 39.000 0.006 0.000 1.146 345 F HN 0.348 nan 8.300 nan 0.000 0.447 346 L N 5.993 126.641 121.223 -0.958 0.000 2.381 346 L HA 0.576 4.913 4.340 -0.004 0.000 0.268 346 L C -0.442 175.864 176.870 -0.941 0.000 0.997 346 L CA -1.100 53.295 54.840 -0.742 0.000 0.818 346 L CB 2.324 44.029 42.059 -0.590 0.000 1.310 346 L HN 0.572 nan 8.230 nan 0.000 0.416 347 R N 3.052 123.254 120.500 -0.496 0.000 2.390 347 R HA 0.170 4.508 4.340 -0.004 0.000 0.291 347 R C -1.535 174.615 176.300 -0.249 0.000 1.070 347 R CA -1.522 54.411 56.100 -0.279 0.000 1.014 347 R CB 0.870 31.126 30.300 -0.074 0.000 1.007 347 R HN 0.384 nan 8.270 nan 0.000 0.466 348 P HA -0.212 nan 4.420 nan 0.000 0.216 348 P C 0.139 177.388 177.300 -0.085 0.000 1.153 348 P CA 1.538 64.568 63.100 -0.117 0.000 0.858 348 P CB 0.350 32.022 31.700 -0.047 0.000 0.789 349 E N -0.310 119.856 120.200 -0.058 0.000 2.118 349 E HA -0.120 4.227 4.350 -0.004 0.000 0.195 349 E C 2.145 178.711 176.600 -0.057 0.000 0.992 349 E CA 1.771 58.149 56.400 -0.036 0.000 0.804 349 E CB -1.533 28.155 29.700 -0.019 0.000 0.741 349 E HN 0.297 nan 8.360 nan 0.000 0.458 350 T N 0.625 115.121 114.554 -0.096 0.000 2.668 350 T HA -0.079 4.269 4.350 -0.004 0.000 0.258 350 T C 2.036 176.637 174.700 -0.166 0.000 1.051 350 T CA 1.357 63.386 62.100 -0.119 0.000 1.155 350 T CB -0.606 68.177 68.868 -0.143 0.000 0.864 350 T HN 0.297 nan 8.240 nan 0.000 0.413 351 A N 1.562 124.201 122.820 -0.302 0.000 1.873 351 A HA -0.039 4.278 4.320 -0.004 0.000 0.218 351 A C 2.264 179.773 177.584 -0.125 0.000 1.193 351 A CA 1.461 53.193 52.037 -0.509 0.000 0.629 351 A CB -1.115 17.273 19.000 -1.019 0.000 0.826 351 A HN 0.496 nan 8.150 nan 0.000 0.447 352 L N -1.111 120.097 121.223 -0.025 0.000 2.549 352 L HA -0.088 4.250 4.340 -0.004 0.000 0.229 352 L C 2.496 179.413 176.870 0.077 0.000 1.158 352 L CA 0.635 55.538 54.840 0.106 0.000 0.842 352 L CB -0.345 41.759 42.059 0.075 0.000 0.952 352 L HN 0.483 nan 8.230 nan 0.000 0.452 353 A N -1.939 120.900 122.820 0.032 0.000 2.252 353 A HA -0.009 4.309 4.320 -0.004 0.000 0.213 353 A C 0.756 178.362 177.584 0.036 0.000 1.188 353 A CA -0.160 51.894 52.037 0.028 0.000 0.863 353 A CB 0.002 19.006 19.000 0.006 0.000 0.893 353 A HN 0.217 nan 8.150 nan 0.000 0.495 354 D N 0.435 120.864 120.400 0.049 0.000 2.325 354 D HA 0.211 4.848 4.640 -0.004 0.000 0.251 354 D C -1.830 174.532 176.300 0.103 0.000 1.196 354 D CA -1.615 52.421 54.000 0.060 0.000 0.866 354 D CB 1.443 42.267 40.800 0.041 0.000 1.101 354 D HN -0.033 nan 8.370 nan 0.000 0.476 355 P HA -0.178 nan 4.420 nan 0.000 0.216 355 P C 1.009 178.355 177.300 0.076 0.000 1.153 355 P CA 1.329 64.465 63.100 0.061 0.000 0.858 355 P CB 0.423 32.145 31.700 0.037 0.000 0.789 356 Q N -1.994 117.855 119.800 0.081 0.000 2.079 356 Q HA -0.116 4.221 4.340 -0.004 0.000 0.200 356 Q C 1.953 178.040 176.000 0.146 0.000 0.974 356 Q CA 1.334 57.190 55.803 0.087 0.000 0.840 356 Q CB -1.337 27.433 28.738 0.053 0.000 0.898 356 Q HN 0.234 nan 8.270 nan 0.000 0.430 357 F N -0.003 119.962 119.950 0.025 0.000 2.146 357 F HA -0.165 4.359 4.527 -0.005 0.000 0.298 357 F C 1.841 177.739 175.800 0.162 0.000 1.096 357 F CA 0.855 58.897 58.000 0.069 0.000 1.275 357 F CB -0.190 38.805 39.000 -0.008 0.000 1.008 357 F HN -0.137 nan 8.300 nan 0.000 0.480 358 V N 0.348 120.348 119.914 0.145 0.000 2.343 358 V HA -0.310 3.808 4.120 -0.004 0.000 0.247 358 V C 2.700 178.782 176.094 -0.021 0.000 1.051 358 V CA 1.794 64.120 62.300 0.043 0.000 1.036 358 V CB -1.583 30.284 31.823 0.073 0.000 0.654 358 V HN 0.455 nan 8.190 nan 0.000 0.451 359 A N -1.089 121.744 122.820 0.021 0.000 1.930 359 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 359 A C 1.944 179.525 177.584 -0.006 0.000 1.175 359 A CA 1.728 53.767 52.037 0.004 0.000 0.627 359 A CB -0.832 18.186 19.000 0.031 0.000 0.815 359 A HN 0.743 nan 8.150 nan 0.000 0.443 360 W N 0.703 121.893 121.300 -0.183 0.000 2.358 360 W HA -0.127 4.531 4.660 -0.004 0.000 0.303 360 W C 1.682 178.042 176.519 -0.266 0.000 1.208 360 W CA 1.747 58.962 57.345 -0.217 0.000 1.274 360 W CB -0.305 28.991 29.460 -0.272 0.000 1.138 360 W HN 0.243 nan 8.180 nan 0.000 0.515 361 L N 0.228 121.260 121.223 -0.318 0.000 2.042 361 L HA -0.114 4.224 4.340 -0.004 0.000 0.210 361 L C 2.470 179.114 176.870 -0.377 0.000 1.076 361 L CA 1.593 56.158 54.840 -0.458 0.000 0.749 361 L CB -1.415 40.464 42.059 -0.300 0.000 0.893 361 L HN 0.230 nan 8.230 nan 0.000 0.432 362 G N -1.742 106.910 108.800 -0.246 0.000 2.985 362 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.209 362 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.209 362 G C 0.134 174.920 174.900 -0.189 0.000 1.165 362 G CA -0.181 44.805 45.100 -0.191 0.000 0.776 362 G HN 0.149 nan 8.290 nan 0.000 0.541 363 D N 1.145 121.398 120.400 -0.245 0.000 2.347 363 D HA 0.074 4.711 4.640 -0.004 0.000 0.235 363 D C 1.596 177.756 176.300 -0.232 0.000 1.149 363 D CA -0.481 53.399 54.000 -0.199 0.000 0.850 363 D CB 0.862 41.560 40.800 -0.171 0.000 1.061 363 D HN 0.518 nan 8.370 nan 0.000 0.487 364 E N 1.114 121.217 120.200 -0.162 0.000 2.472 364 E HA -0.144 4.203 4.350 -0.004 0.000 0.200 364 E C 1.020 177.549 176.600 -0.120 0.000 1.046 364 E CA 0.698 57.011 56.400 -0.145 0.000 0.871 364 E CB -0.247 29.391 29.700 -0.104 0.000 0.806 364 E HN 0.417 nan 8.360 nan 0.000 0.533 365 T N -1.342 113.148 114.554 -0.106 0.000 3.081 365 T HA 0.072 4.419 4.350 -0.004 0.000 0.255 365 T C 0.732 175.391 174.700 -0.067 0.000 1.113 365 T CA -0.246 61.815 62.100 -0.065 0.000 1.082 365 T CB 0.128 68.975 68.868 -0.035 0.000 0.939 365 T HN -0.142 nan 8.240 nan 0.000 0.506 366 K N 2.866 123.177 120.400 -0.149 0.000 2.268 366 K HA 0.349 4.666 4.320 -0.004 0.000 0.276 366 K C -0.320 176.146 176.600 -0.224 0.000 1.080 366 K CA -0.369 55.811 56.287 -0.177 0.000 0.910 366 K CB 1.070 33.294 32.500 -0.460 0.000 1.163 366 K HN 0.191 nan 8.250 nan 0.000 0.465 367 K N 2.613 122.974 120.400 -0.064 0.000 2.249 367 K HA 0.243 4.561 4.320 -0.004 0.000 0.280 367 K C -0.086 176.521 176.600 0.012 0.000 1.033 367 K CA -0.501 55.766 56.287 -0.035 0.000 0.946 367 K CB 0.710 33.227 32.500 0.028 0.000 1.005 367 K HN 0.263 nan 8.250 nan 0.000 0.469 368 K N 0.582 120.972 120.400 -0.016 0.000 2.371 368 K HA 0.384 4.702 4.320 -0.004 0.000 0.251 368 K C -0.783 175.891 176.600 0.124 0.000 0.934 368 K CA -0.440 55.882 56.287 0.058 0.000 0.798 368 K CB 1.997 34.462 32.500 -0.059 0.000 1.204 368 K HN 0.319 nan 8.250 nan 0.000 0.427 369 S N 2.784 118.613 115.700 0.216 0.000 2.454 369 S HA 0.660 5.127 4.470 -0.004 0.000 0.306 369 S C -0.627 174.108 174.600 0.226 0.000 1.100 369 S CA -0.806 57.563 58.200 0.283 0.000 1.087 369 S CB 0.503 63.913 63.200 0.351 0.000 1.019 369 S HN 0.477 nan 8.310 nan 0.000 0.480 370 M N 1.794 121.482 119.600 0.146 0.000 2.948 370 M HA 0.586 5.063 4.480 -0.004 0.000 0.278 370 M C -1.694 174.649 176.300 0.070 0.000 1.293 370 M CA -0.743 54.621 55.300 0.108 0.000 0.777 370 M CB 1.535 34.165 32.600 0.049 0.000 1.713 370 M HN 0.582 nan 8.290 nan 0.000 0.444 371 F N 1.802 121.716 119.950 -0.061 0.000 2.496 371 F HA 0.387 4.912 4.527 -0.003 0.000 0.341 371 F C -0.512 175.240 175.800 -0.080 0.000 1.134 371 F CA -0.282 57.663 58.000 -0.092 0.000 0.968 371 F CB 0.805 39.767 39.000 -0.063 0.000 1.205 371 F HN 0.699 nan 8.300 nan 0.000 0.436 372 D N 3.353 123.502 120.400 -0.419 0.000 2.848 372 D HA -0.211 4.427 4.640 -0.004 0.000 0.245 372 D C 0.944 177.156 176.300 -0.145 0.000 1.122 372 D CA 1.019 54.860 54.000 -0.264 0.000 0.769 372 D CB -0.759 39.987 40.800 -0.090 0.000 1.025 372 D HN 0.612 nan 8.370 nan 0.000 0.423 373 S N 0.466 116.071 115.700 -0.159 0.000 2.419 373 S HA -0.227 4.241 4.470 -0.004 0.000 0.233 373 S C 1.869 176.371 174.600 -0.163 0.000 1.016 373 S CA 1.367 59.489 58.200 -0.129 0.000 0.974 373 S CB 0.001 63.129 63.200 -0.120 0.000 0.786 373 S HN 0.544 nan 8.310 nan 0.000 0.492 374 K N 1.858 122.152 120.400 -0.178 0.000 2.063 374 K HA -0.135 4.182 4.320 -0.004 0.000 0.208 374 K C 2.511 178.867 176.600 -0.406 0.000 1.048 374 K CA 1.347 57.517 56.287 -0.195 0.000 0.928 374 K CB -0.248 32.189 32.500 -0.105 0.000 0.713 374 K HN 0.477 nan 8.250 nan 0.000 0.442 375 R N 0.110 120.296 120.500 -0.524 0.000 2.083 375 R HA -0.147 4.191 4.340 -0.004 0.000 0.237 375 R C 2.084 178.047 176.300 -0.561 0.000 1.137 375 R CA 1.627 57.162 56.100 -0.940 0.000 0.951 375 R CB -0.400 29.636 30.300 -0.440 0.000 0.851 375 R HN 0.277 nan 8.270 nan 0.000 0.434 376 A N 0.664 123.319 122.820 -0.275 0.000 1.897 376 A HA 0.011 4.328 4.320 -0.004 0.000 0.215 376 A C 2.392 179.889 177.584 -0.146 0.000 1.181 376 A CA 1.385 53.333 52.037 -0.149 0.000 0.620 376 A CB -0.742 18.214 19.000 -0.072 0.000 0.821 376 A HN 0.563 nan 8.150 nan 0.000 0.443 377 A N -0.421 122.295 122.820 -0.174 0.000 1.883 377 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 377 A C 2.236 179.726 177.584 -0.157 0.000 1.186 377 A CA 1.974 53.918 52.037 -0.155 0.000 0.624 377 A CB -0.974 17.939 19.000 -0.144 0.000 0.822 377 A HN 0.397 nan 8.150 nan 0.000 0.444 378 V N -0.264 119.555 119.914 -0.158 0.000 2.358 378 V HA -0.194 3.924 4.120 -0.004 0.000 0.246 378 V C 3.047 179.237 176.094 0.160 0.000 1.047 378 V CA 1.800 64.097 62.300 -0.003 0.000 1.035 378 V CB -1.234 30.681 31.823 0.153 0.000 0.658 378 V HN 0.615 nan 8.190 nan 0.000 0.452 379 A N -0.295 122.569 122.820 0.074 0.000 1.978 379 A HA -0.162 4.156 4.320 -0.004 0.000 0.220 379 A C 2.211 179.871 177.584 0.126 0.000 1.170 379 A CA 1.768 53.896 52.037 0.152 0.000 0.636 379 A CB -0.493 18.532 19.000 0.042 0.000 0.810 379 A HN 0.519 nan 8.150 nan 0.000 0.448 380 L N -1.186 120.046 121.223 0.015 0.000 2.131 380 L HA -0.121 4.217 4.340 -0.004 0.000 0.206 380 L C 2.520 179.333 176.870 -0.094 0.000 1.087 380 L CA 1.289 56.117 54.840 -0.019 0.000 0.767 380 L CB -0.367 41.660 42.059 -0.053 0.000 0.917 380 L HN 0.328 nan 8.230 nan 0.000 0.441 381 K N -0.518 119.729 120.400 -0.254 0.000 2.103 381 K HA -0.213 4.104 4.320 -0.004 0.000 0.207 381 K C 1.894 178.165 176.600 -0.548 0.000 1.048 381 K CA 1.787 57.678 56.287 -0.660 0.000 0.930 381 K CB -0.239 31.462 32.500 -1.331 0.000 0.716 381 K HN 0.263 nan 8.250 nan 0.000 0.444 382 W N 1.230 122.415 121.300 -0.192 0.000 2.465 382 W HA -0.089 4.568 4.660 -0.004 0.000 0.268 382 W C 1.476 178.033 176.519 0.064 0.000 1.242 382 W CA 0.732 58.154 57.345 0.128 0.000 1.248 382 W CB 0.198 29.763 29.460 0.174 0.000 1.118 382 W HN -0.045 nan 8.180 nan 0.000 0.587 383 K N -0.412 120.103 120.400 0.192 0.000 2.387 383 K HA 0.235 4.552 4.320 -0.004 0.000 0.198 383 K C 1.309 177.945 176.600 0.059 0.000 1.022 383 K CA 0.537 56.898 56.287 0.124 0.000 1.128 383 K CB 0.308 32.864 32.500 0.094 0.000 0.853 383 K HN 0.061 nan 8.250 nan 0.000 0.523 384 G N 1.937 110.743 108.800 0.009 0.000 2.153 384 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.252 384 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.252 384 G C 0.007 174.881 174.900 -0.044 0.000 0.994 384 G CA -0.011 45.076 45.100 -0.022 0.000 0.698 384 G HN 0.262 nan 8.290 nan 0.000 0.521 385 I N 0.320 120.853 120.570 -0.060 0.000 2.404 385 I HA 0.410 4.578 4.170 -0.004 0.000 0.293 385 I C 0.315 176.370 176.117 -0.105 0.000 0.992 385 I CA -0.796 60.470 61.300 -0.057 0.000 1.149 385 I CB 1.860 39.850 38.000 -0.015 0.000 1.315 385 I HN 0.204 nan 8.210 nan 0.000 0.446 386 E N 6.008 126.146 120.200 -0.105 0.000 2.216 386 E HA 0.395 4.742 4.350 -0.004 0.000 0.279 386 E C -1.558 174.960 176.600 -0.137 0.000 0.997 386 E CA -0.825 55.498 56.400 -0.128 0.000 0.817 386 E CB 1.735 31.366 29.700 -0.115 0.000 1.096 386 E HN 0.393 nan 8.360 nan 0.000 0.393 387 L N 5.620 126.754 121.223 -0.148 0.000 2.287 387 L HA 0.458 4.795 4.340 -0.004 0.000 0.287 387 L C -1.497 175.271 176.870 -0.170 0.000 1.022 387 L CA -0.183 54.556 54.840 -0.168 0.000 0.814 387 L CB 0.854 42.825 42.059 -0.146 0.000 1.217 387 L HN 0.712 nan 8.230 nan 0.000 0.420 388 C N 2.127 121.302 119.300 -0.207 0.000 3.213 388 C HA 0.816 5.273 4.460 -0.004 0.000 0.319 388 C C 1.085 175.942 174.990 -0.221 0.000 1.386 388 C CA -0.087 58.821 59.018 -0.184 0.000 1.494 388 C CB 1.435 29.076 27.740 -0.165 0.000 1.905 388 C HN 1.099 nan 8.230 nan 0.000 0.456 389 G N 0.369 109.066 108.800 -0.171 0.000 2.153 389 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.252 389 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.252 389 G C -0.133 174.688 174.900 -0.132 0.000 0.994 389 G CA 0.359 45.359 45.100 -0.165 0.000 0.698 389 G HN 0.881 nan 8.290 nan 0.000 0.521 390 V N 1.954 121.802 119.914 -0.110 0.000 2.397 390 V HA 0.372 4.490 4.120 -0.004 0.000 0.262 390 V C 1.574 177.653 176.094 -0.026 0.000 1.047 390 V CA 0.912 63.171 62.300 -0.068 0.000 1.003 390 V CB 0.970 32.745 31.823 -0.081 0.000 1.037 390 V HN 0.793 nan 8.190 nan 0.000 0.480 391 S N 4.039 119.754 115.700 0.024 0.000 2.517 391 S HA 0.245 4.713 4.470 -0.004 0.000 0.214 391 S C -0.060 174.637 174.600 0.163 0.000 0.991 391 S CA -0.078 58.160 58.200 0.064 0.000 0.906 391 S CB 0.089 63.325 63.200 0.059 0.000 0.789 391 S HN 0.543 nan 8.310 nan 0.000 0.513 392 F N 1.704 121.640 119.950 -0.025 0.000 2.630 392 F HA 0.502 5.027 4.527 -0.004 0.000 0.325 392 F C -2.039 173.740 175.800 -0.035 0.000 1.184 392 F CA -1.036 56.950 58.000 -0.024 0.000 1.011 392 F CB 1.719 40.708 39.000 -0.018 0.000 1.268 392 F HN -0.034 nan 8.300 nan 0.000 0.480 393 D N 6.333 126.247 120.400 -0.809 0.000 2.453 393 D HA 0.150 4.788 4.640 -0.004 0.000 0.238 393 D C 0.665 176.362 176.300 -1.005 0.000 1.088 393 D CA -0.284 53.314 54.000 -0.671 0.000 0.854 393 D CB 1.677 42.236 40.800 -0.402 0.000 1.076 393 D HN 0.679 nan 8.370 nan 0.000 0.533 394 L N 5.223 125.933 121.223 -0.855 0.000 2.079 394 L HA -0.123 4.215 4.340 -0.004 0.000 0.210 394 L C 1.888 178.482 176.870 -0.460 0.000 1.081 394 L CA 1.501 55.987 54.840 -0.590 0.000 0.752 394 L CB -0.627 41.379 42.059 -0.088 0.000 0.896 394 L HN 0.531 nan 8.230 nan 0.000 0.433 395 L N -0.915 119.845 121.223 -0.771 0.000 2.017 395 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 395 L C 2.273 178.943 176.870 -0.333 0.000 1.073 395 L CA 1.897 56.226 54.840 -0.853 0.000 0.745 395 L CB -0.654 40.620 42.059 -1.308 0.000 0.894 395 L HN 0.282 nan 8.230 nan 0.000 0.432 396 L N -0.627 120.408 121.223 -0.313 0.000 2.093 396 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 396 L C 2.673 179.549 176.870 0.010 0.000 1.085 396 L CA 1.002 55.783 54.840 -0.098 0.000 0.755 396 L CB -0.957 41.019 42.059 -0.137 0.000 0.904 396 L HN 0.406 nan 8.230 nan 0.000 0.435 397 A N 0.226 122.988 122.820 -0.097 0.000 1.877 397 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 397 A C 2.555 180.308 177.584 0.282 0.000 1.186 397 A CA 1.717 53.814 52.037 0.100 0.000 0.620 397 A CB -0.695 18.383 19.000 0.130 0.000 0.822 397 A HN 0.378 nan 8.150 nan 0.000 0.443 398 A N -1.419 121.576 122.820 0.291 0.000 1.902 398 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 398 A C 2.152 179.904 177.584 0.280 0.000 1.181 398 A CA 1.745 54.031 52.037 0.416 0.000 0.623 398 A CB -0.899 18.327 19.000 0.376 0.000 0.818 398 A HN 0.761 nan 8.150 nan 0.000 0.443 399 Y N 0.664 121.015 120.300 0.086 0.000 2.165 399 Y HA -0.196 4.352 4.550 -0.005 0.000 0.286 399 Y C 1.906 177.846 175.900 0.066 0.000 1.155 399 Y CA 1.873 60.009 58.100 0.061 0.000 1.164 399 Y CB -0.386 38.080 38.460 0.011 0.000 0.978 399 Y HN 0.219 nan 8.280 nan 0.000 0.513 400 L N -0.720 120.483 121.223 -0.033 0.000 2.093 400 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 400 L C 2.478 179.301 176.870 -0.078 0.000 1.085 400 L CA 0.949 55.705 54.840 -0.141 0.000 0.755 400 L CB -0.551 41.501 42.059 -0.012 0.000 0.904 400 L HN 0.291 nan 8.230 nan 0.000 0.435 401 L N -0.817 120.424 121.223 0.030 0.000 2.056 401 L HA -0.101 4.237 4.340 -0.004 0.000 0.207 401 L C 0.325 177.250 176.870 0.092 0.000 1.078 401 L CA 0.998 55.865 54.840 0.045 0.000 0.749 401 L CB -0.042 42.046 42.059 0.049 0.000 0.901 401 L HN 0.263 nan 8.230 nan 0.000 0.433 402 D N -1.865 118.584 120.400 0.082 0.000 2.362 402 D HA 0.091 4.728 4.640 -0.004 0.000 0.228 402 D C -2.036 174.317 176.300 0.088 0.000 1.326 402 D CA -1.122 52.956 54.000 0.130 0.000 0.927 402 D CB 1.121 42.004 40.800 0.138 0.000 1.501 402 D HN -0.200 nan 8.370 nan 0.000 0.519 403 P HA -0.073 nan 4.420 nan 0.000 0.222 403 P C 1.143 178.532 177.300 0.149 0.000 1.147 403 P CA 0.561 63.699 63.100 0.064 0.000 0.790 403 P CB 0.314 31.937 31.700 -0.128 0.000 0.780 404 A N 0.001 122.890 122.820 0.115 0.000 2.067 404 A HA -0.155 4.162 4.320 -0.004 0.000 0.219 404 A C 2.321 179.970 177.584 0.109 0.000 1.158 404 A CA 1.007 53.108 52.037 0.107 0.000 0.661 404 A CB -0.974 18.084 19.000 0.096 0.000 0.801 404 A HN 0.068 nan 8.150 nan 0.000 0.452 405 Q N -1.006 118.865 119.800 0.119 0.000 2.234 405 Q HA -0.086 4.251 4.340 -0.004 0.000 0.206 405 Q C 1.436 177.515 176.000 0.130 0.000 0.980 405 Q CA 1.135 57.008 55.803 0.116 0.000 0.869 405 Q CB -0.582 28.234 28.738 0.130 0.000 0.912 405 Q HN 1.020 nan 8.270 nan 0.000 0.436 406 G N 0.619 109.512 108.800 0.155 0.000 2.221 406 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.265 406 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.265 406 G C 0.107 175.104 174.900 0.161 0.000 1.041 406 G CA 0.315 45.505 45.100 0.150 0.000 0.807 406 G HN 0.221 nan 8.290 nan 0.000 0.502 407 V N 1.059 121.089 119.914 0.194 0.000 2.475 407 V HA 0.262 4.380 4.120 -0.004 0.000 0.292 407 V C 1.189 177.438 176.094 0.258 0.000 1.003 407 V CA 1.486 63.924 62.300 0.229 0.000 1.120 407 V CB 0.801 32.788 31.823 0.274 0.000 0.937 407 V HN 0.686 nan 8.190 nan 0.000 0.476 408 D N 1.367 121.923 120.400 0.260 0.000 2.520 408 D HA 0.181 4.819 4.640 -0.004 0.000 0.223 408 D C -0.097 176.400 176.300 0.329 0.000 1.186 408 D CA -0.224 53.950 54.000 0.291 0.000 0.821 408 D CB 0.414 41.322 40.800 0.180 0.000 1.072 408 D HN 0.629 nan 8.370 nan 0.000 0.518 409 D N -1.375 119.137 120.400 0.186 0.000 2.599 409 D HA 0.082 4.720 4.640 -0.004 0.000 0.252 409 D C 0.924 176.849 176.300 -0.627 0.000 1.232 409 D CA -0.924 52.896 54.000 -0.300 0.000 0.819 409 D CB 1.310 42.047 40.800 -0.104 0.000 1.401 409 D HN -0.209 nan 8.370 nan 0.000 0.429 410 V N 0.754 120.044 119.914 -1.038 0.000 2.380 410 V HA -0.221 3.897 4.120 -0.004 0.000 0.251 410 V C 2.577 178.554 176.094 -0.195 0.000 1.063 410 V CA 2.792 64.701 62.300 -0.651 0.000 1.055 410 V CB -1.149 30.376 31.823 -0.497 0.000 0.657 410 V HN 0.791 nan 8.190 nan 0.000 0.455 411 A N -0.006 122.749 122.820 -0.109 0.000 1.902 411 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 411 A C 2.449 180.074 177.584 0.068 0.000 1.181 411 A CA 2.155 54.206 52.037 0.023 0.000 0.623 411 A CB -0.805 18.220 19.000 0.041 0.000 0.818 411 A HN 0.588 nan 8.150 nan 0.000 0.443 412 A N -0.244 122.614 122.820 0.064 0.000 1.902 412 A HA 0.165 4.482 4.320 -0.004 0.000 0.217 412 A C 2.495 180.184 177.584 0.174 0.000 1.181 412 A CA 2.109 54.217 52.037 0.118 0.000 0.623 412 A CB -0.965 18.114 19.000 0.131 0.000 0.818 412 A HN 1.042 nan 8.150 nan 0.000 0.443 413 A N -0.172 122.764 122.820 0.194 0.000 1.898 413 A HA 0.203 4.521 4.320 -0.004 0.000 0.216 413 A C 2.497 180.269 177.584 0.313 0.000 1.181 413 A CA 1.953 54.158 52.037 0.280 0.000 0.620 413 A CB -1.002 18.133 19.000 0.225 0.000 0.819 413 A HN 1.055 nan 8.150 nan 0.000 0.442 414 A N -0.316 122.615 122.820 0.184 0.000 1.972 414 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 414 A C 2.075 179.823 177.584 0.273 0.000 1.169 414 A CA 1.982 54.148 52.037 0.216 0.000 0.635 414 A CB -0.431 18.674 19.000 0.176 0.000 0.810 414 A HN 0.527 nan 8.150 nan 0.000 0.446 415 K N -0.857 119.670 120.400 0.213 0.000 2.280 415 K HA -0.028 4.290 4.320 -0.004 0.000 0.202 415 K C 1.853 178.544 176.600 0.152 0.000 1.047 415 K CA 1.231 57.618 56.287 0.167 0.000 0.942 415 K CB -0.247 32.327 32.500 0.123 0.000 0.739 415 K HN 0.531 nan 8.250 nan 0.000 0.457 416 M N 0.189 119.902 119.600 0.189 0.000 2.279 416 M HA -0.117 4.361 4.480 -0.004 0.000 0.264 416 M C 0.772 177.114 176.300 0.070 0.000 1.062 416 M CA 1.314 56.688 55.300 0.123 0.000 1.099 416 M CB 0.314 33.009 32.600 0.159 0.000 1.394 416 M HN -0.121 nan 8.290 nan 0.000 0.426 417 K N 0.427 120.915 120.400 0.148 0.000 2.593 417 K HA 0.150 4.467 4.320 -0.004 0.000 0.208 417 K C -0.049 176.639 176.600 0.147 0.000 1.051 417 K CA 0.082 56.438 56.287 0.115 0.000 1.111 417 K CB 0.636 33.236 32.500 0.167 0.000 0.849 417 K HN 0.212 nan 8.250 nan 0.000 0.479 418 Q N -0.899 118.979 119.800 0.129 0.000 2.480 418 Q HA -0.265 4.072 4.340 -0.004 0.000 0.265 418 Q C -0.646 175.440 176.000 0.142 0.000 1.072 418 Q CA 0.942 56.808 55.803 0.106 0.000 1.018 418 Q CB -2.943 25.833 28.738 0.063 0.000 1.433 418 Q HN 0.471 nan 8.270 nan 0.000 0.513 419 Y N 0.438 120.782 120.300 0.073 0.000 2.342 419 Y HA 0.363 4.914 4.550 0.002 0.000 0.338 419 Y C 0.739 176.675 175.900 0.061 0.000 0.965 419 Y CA -0.473 57.669 58.100 0.071 0.000 1.159 419 Y CB 0.870 39.387 38.460 0.095 0.000 1.157 419 Y HN 0.033 nan 8.280 nan 0.000 0.486 420 E N 3.555 123.698 120.200 -0.095 0.000 2.758 420 E HA 0.258 4.606 4.350 -0.004 0.000 0.215 420 E C 0.357 176.913 176.600 -0.075 0.000 0.985 420 E CA -0.083 56.315 56.400 -0.004 0.000 1.102 420 E CB 0.743 30.439 29.700 -0.006 0.000 1.042 420 E HN 0.663 nan 8.360 nan 0.000 0.480 421 A N 1.347 123.995 122.820 -0.288 0.000 2.543 421 A HA 0.266 4.583 4.320 -0.004 0.000 0.258 421 A C 0.037 177.680 177.584 0.099 0.000 1.391 421 A CA 0.140 52.081 52.037 -0.160 0.000 1.066 421 A CB -0.028 18.767 19.000 -0.341 0.000 0.972 421 A HN 0.105 nan 8.150 nan 0.000 0.560 422 V N -0.409 119.588 119.914 0.139 0.000 3.000 422 V HA 0.450 4.568 4.120 -0.004 0.000 0.300 422 V C -0.964 175.198 176.094 0.114 0.000 1.251 422 V CA -1.002 61.389 62.300 0.152 0.000 0.972 422 V CB 2.025 33.957 31.823 0.182 0.000 1.065 422 V HN 0.671 nan 8.190 nan 0.000 0.431 423 R N 5.092 125.668 120.500 0.127 0.000 2.500 423 R HA 0.570 4.907 4.340 -0.004 0.000 0.277 423 R C -2.589 173.763 176.300 0.087 0.000 1.026 423 R CA -1.695 54.441 56.100 0.061 0.000 1.058 423 R CB 0.926 31.199 30.300 -0.045 0.000 1.078 423 R HN 0.479 nan 8.270 nan 0.000 0.509 424 P HA 0.003 nan 4.420 nan 0.000 0.271 424 P C -0.267 177.020 177.300 -0.023 0.000 1.216 424 P CA -0.101 63.012 63.100 0.020 0.000 0.776 424 P CB 0.625 32.331 31.700 0.009 0.000 0.881 425 D N 1.543 121.973 120.400 0.051 0.000 2.123 425 D HA -0.203 4.434 4.640 -0.004 0.000 0.196 425 D C 1.562 177.850 176.300 -0.020 0.000 0.992 425 D CA 1.431 55.470 54.000 0.065 0.000 0.833 425 D CB -0.172 40.799 40.800 0.285 0.000 0.954 425 D HN 0.605 nan 8.370 nan 0.000 0.455 426 E N 0.377 120.598 120.200 0.035 0.000 2.118 426 E HA -0.173 4.175 4.350 -0.004 0.000 0.195 426 E C 1.909 178.485 176.600 -0.040 0.000 0.992 426 E CA 1.050 57.470 56.400 0.032 0.000 0.804 426 E CB 0.028 29.752 29.700 0.039 0.000 0.741 426 E HN 0.192 nan 8.360 nan 0.000 0.458 427 A N 0.063 122.827 122.820 -0.094 0.000 2.015 427 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 427 A C 2.212 179.667 177.584 -0.214 0.000 1.163 427 A CA 1.159 53.122 52.037 -0.123 0.000 0.646 427 A CB -0.065 18.869 19.000 -0.111 0.000 0.806 427 A HN 0.217 nan 8.150 nan 0.000 0.448 428 V N -2.154 117.523 119.914 -0.395 0.000 2.492 428 V HA -0.085 4.033 4.120 -0.004 0.000 0.241 428 V C 1.995 177.822 176.094 -0.446 0.000 1.041 428 V CA 1.197 63.143 62.300 -0.590 0.000 1.057 428 V CB -0.857 30.235 31.823 -1.218 0.000 0.711 428 V HN 0.612 nan 8.190 nan 0.000 0.468 429 Y N 0.987 121.224 120.300 -0.105 0.000 2.500 429 Y HA 0.523 5.072 4.550 -0.002 0.000 0.270 429 Y C 1.561 177.443 175.900 -0.030 0.000 1.134 429 Y CA 0.104 58.177 58.100 -0.047 0.000 1.293 429 Y CB -0.573 37.879 38.460 -0.014 0.000 1.063 429 Y HN 0.336 nan 8.280 nan 0.000 0.534 430 G N 1.308 110.151 108.800 0.071 0.000 2.741 430 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.222 430 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.222 430 G C -0.753 174.188 174.900 0.069 0.000 1.364 430 G CA -0.285 44.844 45.100 0.048 0.000 0.866 430 G HN 0.259 nan 8.290 nan 0.000 0.555 431 K N -0.059 120.369 120.400 0.047 0.000 2.512 431 K HA 0.815 5.133 4.320 -0.004 0.000 0.263 431 K C 0.847 177.466 176.600 0.032 0.000 0.966 431 K CA 0.741 57.055 56.287 0.046 0.000 0.851 431 K CB 1.219 33.744 32.500 0.041 0.000 1.395 431 K HN 2.783 nan 8.250 nan 0.000 0.440 432 G N 1.029 109.847 108.800 0.029 0.000 2.547 432 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.271 432 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.271 432 G C 0.910 175.820 174.900 0.016 0.000 1.209 432 G CA 1.573 46.685 45.100 0.020 0.000 0.959 432 G HN 1.201 nan 8.290 nan 0.000 0.563 433 A N -0.492 122.335 122.820 0.012 0.000 1.972 433 A HA 0.059 4.377 4.320 -0.004 0.000 0.219 433 A C 2.155 179.747 177.584 0.012 0.000 1.169 433 A CA 2.377 54.419 52.037 0.009 0.000 0.635 433 A CB -0.387 18.618 19.000 0.007 0.000 0.810 433 A HN 0.674 nan 8.150 nan 0.000 0.446 434 K N -0.473 119.936 120.400 0.016 0.000 2.525 434 K HA -0.006 4.312 4.320 -0.004 0.000 0.192 434 K C 1.029 177.645 176.600 0.028 0.000 1.029 434 K CA -0.098 56.200 56.287 0.018 0.000 1.029 434 K CB -0.050 32.459 32.500 0.016 0.000 0.814 434 K HN 0.453 nan 8.250 nan 0.000 0.503 435 R N 1.007 121.527 120.500 0.033 0.000 2.734 435 R HA 0.217 4.554 4.340 -0.004 0.000 0.266 435 R C -0.862 175.466 176.300 0.048 0.000 1.044 435 R CA 0.332 56.464 56.100 0.052 0.000 1.128 435 R CB 0.448 30.776 30.300 0.047 0.000 1.010 435 R HN 0.094 nan 8.270 nan 0.000 0.461 436 A N 2.332 125.199 122.820 0.079 0.000 2.571 436 A HA 0.265 4.582 4.320 -0.004 0.000 0.296 436 A C -1.514 176.150 177.584 0.134 0.000 1.005 436 A CA -0.815 51.262 52.037 0.067 0.000 0.682 436 A CB 0.951 19.981 19.000 0.049 0.000 1.292 436 A HN 0.445 nan 8.150 nan 0.000 0.420 437 V N 3.811 123.783 119.914 0.097 0.000 2.455 437 V HA 0.393 4.511 4.120 -0.004 0.000 0.273 437 V C -1.136 175.040 176.094 0.136 0.000 1.045 437 V CA -0.471 61.925 62.300 0.159 0.000 0.976 437 V CB 0.421 32.292 31.823 0.080 0.000 0.993 437 V HN 0.871 nan 8.190 nan 0.000 0.475 438 P HA 0.215 nan 4.420 nan 0.000 0.286 438 P C -0.499 176.831 177.300 0.050 0.000 1.293 438 P CA -0.584 62.554 63.100 0.064 0.000 0.770 438 P CB 0.711 32.418 31.700 0.013 0.000 1.206 439 D N -0.128 120.284 120.400 0.020 0.000 2.368 439 D HA -0.027 4.610 4.640 -0.004 0.000 0.240 439 D C 1.311 177.608 176.300 -0.004 0.000 1.169 439 D CA -0.015 53.992 54.000 0.013 0.000 0.906 439 D CB 0.699 41.501 40.800 0.003 0.000 1.187 439 D HN 0.500 nan 8.370 nan 0.000 0.435 440 E N 1.086 121.284 120.200 -0.004 0.000 2.108 440 E HA -0.213 4.135 4.350 -0.004 0.000 0.203 440 E C -0.932 175.587 176.600 -0.135 0.000 1.022 440 E CA 1.477 57.844 56.400 -0.056 0.000 0.823 440 E CB -0.368 29.329 29.700 -0.005 0.000 0.744 440 E HN 0.274 nan 8.360 nan 0.000 0.456 441 P HA -0.156 nan 4.420 nan 0.000 0.215 441 P C 1.431 178.702 177.300 -0.048 0.000 1.153 441 P CA 1.170 64.245 63.100 -0.042 0.000 0.853 441 P CB 0.069 31.758 31.700 -0.018 0.000 0.788 442 V N -0.634 119.249 119.914 -0.053 0.000 2.379 442 V HA -0.181 3.937 4.120 -0.004 0.000 0.245 442 V C 2.370 178.419 176.094 -0.075 0.000 1.044 442 V CA 1.387 63.652 62.300 -0.058 0.000 1.036 442 V CB -1.226 30.561 31.823 -0.060 0.000 0.664 442 V HN 0.044 nan 8.190 nan 0.000 0.453 443 L N 1.211 122.390 121.223 -0.073 0.000 2.017 443 L HA -0.081 4.256 4.340 -0.004 0.000 0.208 443 L C 2.460 179.232 176.870 -0.164 0.000 1.073 443 L CA 2.486 57.310 54.840 -0.027 0.000 0.745 443 L CB -1.054 41.032 42.059 0.045 0.000 0.894 443 L HN 0.209 nan 8.230 nan 0.000 0.432 444 A N -0.688 121.827 122.820 -0.508 0.000 1.908 444 A HA -0.287 4.030 4.320 -0.004 0.000 0.218 444 A C 2.325 179.502 177.584 -0.679 0.000 1.181 444 A CA 1.864 53.306 52.037 -0.992 0.000 0.627 444 A CB -0.789 17.422 19.000 -1.315 0.000 0.818 444 A HN 0.678 nan 8.150 nan 0.000 0.445 445 E N -1.246 118.742 120.200 -0.353 0.000 2.072 445 E HA -0.276 4.071 4.350 -0.004 0.000 0.191 445 E C 1.903 178.417 176.600 -0.144 0.000 0.985 445 E CA 1.384 57.645 56.400 -0.233 0.000 0.801 445 E CB -0.301 29.426 29.700 0.045 0.000 0.750 445 E HN 0.747 nan 8.360 nan 0.000 0.452 446 H N 0.700 119.663 119.070 -0.179 0.000 2.321 446 H HA -0.078 4.475 4.556 -0.005 0.000 0.300 446 H C 1.954 177.226 175.328 -0.094 0.000 1.087 446 H CA 2.067 58.035 56.048 -0.132 0.000 1.319 446 H CB -0.282 29.382 29.762 -0.164 0.000 1.379 446 H HN 0.185 nan 8.280 nan 0.000 0.501 447 L N -0.695 120.441 121.223 -0.146 0.000 2.083 447 L HA -0.132 4.205 4.340 -0.004 0.000 0.209 447 L C 2.550 179.338 176.870 -0.137 0.000 1.083 447 L CA 0.987 55.750 54.840 -0.128 0.000 0.752 447 L CB -0.496 41.614 42.059 0.085 0.000 0.899 447 L HN 0.199 nan 8.230 nan 0.000 0.433 448 V N -0.065 119.721 119.914 -0.214 0.000 2.358 448 V HA -0.237 3.880 4.120 -0.004 0.000 0.246 448 V C 2.631 178.658 176.094 -0.113 0.000 1.047 448 V CA 1.621 63.790 62.300 -0.217 0.000 1.035 448 V CB -0.555 30.969 31.823 -0.498 0.000 0.658 448 V HN 0.401 nan 8.190 nan 0.000 0.452 449 R N -0.159 120.279 120.500 -0.103 0.000 2.092 449 R HA -0.113 4.224 4.340 -0.004 0.000 0.231 449 R C 2.410 178.695 176.300 -0.026 0.000 1.119 449 R CA 1.195 57.289 56.100 -0.010 0.000 0.970 449 R CB -0.214 30.104 30.300 0.030 0.000 0.864 449 R HN 0.502 nan 8.270 nan 0.000 0.440 450 K N 0.176 120.491 120.400 -0.141 0.000 2.025 450 K HA -0.039 4.279 4.320 -0.004 0.000 0.207 450 K C 2.182 178.746 176.600 -0.060 0.000 1.049 450 K CA 1.235 57.430 56.287 -0.153 0.000 0.933 450 K CB -0.143 32.190 32.500 -0.278 0.000 0.714 450 K HN 0.108 nan 8.250 nan 0.000 0.438 451 A N 1.773 124.573 122.820 -0.032 0.000 1.908 451 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 451 A C 2.393 180.024 177.584 0.077 0.000 1.181 451 A CA 2.011 54.070 52.037 0.037 0.000 0.627 451 A CB -0.650 18.368 19.000 0.030 0.000 0.818 451 A HN 0.352 nan 8.150 nan 0.000 0.445 452 A N -0.328 122.524 122.820 0.054 0.000 1.930 452 A HA 0.209 4.527 4.320 -0.004 0.000 0.217 452 A C 2.482 180.125 177.584 0.098 0.000 1.175 452 A CA 1.924 54.031 52.037 0.116 0.000 0.627 452 A CB -0.916 18.157 19.000 0.122 0.000 0.815 452 A HN 1.030 nan 8.150 nan 0.000 0.443 453 A N 0.056 122.852 122.820 -0.040 0.000 1.902 453 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 453 A C 2.106 179.556 177.584 -0.224 0.000 1.181 453 A CA 1.486 53.295 52.037 -0.380 0.000 0.623 453 A CB -0.592 18.200 19.000 -0.347 0.000 0.818 453 A HN 0.488 nan 8.150 nan 0.000 0.443 454 I N -1.729 118.821 120.570 -0.033 0.000 2.179 454 I HA -0.287 3.881 4.170 -0.004 0.000 0.242 454 I C 2.530 178.718 176.117 0.118 0.000 1.088 454 I CA 1.426 62.768 61.300 0.070 0.000 1.357 454 I CB -0.358 37.739 38.000 0.161 0.000 1.051 454 I HN 0.714 nan 8.210 nan 0.000 0.409 455 W N 2.076 123.356 121.300 -0.033 0.000 2.342 455 W HA -0.278 4.377 4.660 -0.009 0.000 0.297 455 W C 2.338 178.824 176.519 -0.055 0.000 1.213 455 W CA 2.016 59.348 57.345 -0.022 0.000 1.251 455 W CB 0.050 29.516 29.460 0.010 0.000 1.136 455 W HN 0.175 nan 8.180 nan 0.000 0.526 456 E N 0.499 120.715 120.200 0.026 0.000 2.122 456 E HA -0.115 4.232 4.350 -0.004 0.000 0.190 456 E C 2.213 178.742 176.600 -0.119 0.000 0.977 456 E CA 1.307 57.666 56.400 -0.068 0.000 0.820 456 E CB -0.802 28.906 29.700 0.013 0.000 0.770 456 E HN 0.308 nan 8.360 nan 0.000 0.462 457 L N 0.444 121.585 121.223 -0.136 0.000 2.418 457 L HA 0.091 4.428 4.340 -0.004 0.000 0.218 457 L C 2.373 179.209 176.870 -0.057 0.000 1.125 457 L CA 0.552 55.372 54.840 -0.033 0.000 0.835 457 L CB -0.274 41.742 42.059 -0.073 0.000 0.953 457 L HN 0.230 nan 8.230 nan 0.000 0.454 458 E N 1.047 121.065 120.200 -0.303 0.000 2.049 458 E HA -0.318 4.029 4.350 -0.004 0.000 0.198 458 E C 2.320 178.618 176.600 -0.503 0.000 1.007 458 E CA 1.641 57.579 56.400 -0.770 0.000 0.809 458 E CB 0.035 29.233 29.700 -0.837 0.000 0.749 458 E HN 0.321 nan 8.360 nan 0.000 0.450 459 R N 0.073 120.383 120.500 -0.317 0.000 2.082 459 R HA -0.114 4.223 4.340 -0.004 0.000 0.234 459 R C -0.613 175.637 176.300 -0.083 0.000 1.136 459 R CA 2.157 58.137 56.100 -0.200 0.000 0.935 459 R CB -1.052 29.142 30.300 -0.177 0.000 0.842 459 R HN 0.284 nan 8.270 nan 0.000 0.430 460 P HA -0.166 nan 4.420 nan 0.000 0.216 460 P C 1.120 178.431 177.300 0.018 0.000 1.150 460 P CA 1.389 64.495 63.100 0.010 0.000 0.837 460 P CB -0.217 31.507 31.700 0.041 0.000 0.786 461 F N -0.143 119.790 119.950 -0.028 0.000 2.146 461 F HA -0.070 4.454 4.527 -0.006 0.000 0.298 461 F C 2.626 178.461 175.800 0.059 0.000 1.096 461 F CA 1.176 59.215 58.000 0.065 0.000 1.275 461 F CB -1.270 37.866 39.000 0.226 0.000 1.008 461 F HN -0.249 nan 8.300 nan 0.000 0.480 462 L N -0.552 120.763 121.223 0.152 0.000 2.093 462 L HA -0.212 4.125 4.340 -0.004 0.000 0.208 462 L C 1.989 178.878 176.870 0.030 0.000 1.085 462 L CA 1.086 55.977 54.840 0.086 0.000 0.755 462 L CB -0.614 41.425 42.059 -0.034 0.000 0.904 462 L HN 0.057 nan 8.230 nan 0.000 0.435 463 D N -0.232 120.164 120.400 -0.007 0.000 2.117 463 D HA -0.215 4.422 4.640 -0.004 0.000 0.198 463 D C 2.025 178.308 176.300 -0.029 0.000 0.982 463 D CA 1.117 55.102 54.000 -0.025 0.000 0.828 463 D CB 0.043 40.820 40.800 -0.039 0.000 0.967 463 D HN 0.358 nan 8.370 nan 0.000 0.464 464 E N 0.214 120.386 120.200 -0.047 0.000 2.072 464 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 464 E C 2.300 178.878 176.600 -0.036 0.000 0.985 464 E CA 0.291 56.651 56.400 -0.067 0.000 0.801 464 E CB -0.027 29.591 29.700 -0.136 0.000 0.750 464 E HN 0.182 nan 8.360 nan 0.000 0.452 465 L N 0.474 121.699 121.223 0.004 0.000 2.042 465 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 465 L C 2.815 179.687 176.870 0.003 0.000 1.076 465 L CA 1.297 56.153 54.840 0.027 0.000 0.749 465 L CB -0.358 41.756 42.059 0.092 0.000 0.893 465 L HN 0.088 nan 8.230 nan 0.000 0.432 466 R N 0.473 120.974 120.500 0.002 0.000 2.073 466 R HA -0.140 4.197 4.340 -0.004 0.000 0.234 466 R C 2.337 178.619 176.300 -0.030 0.000 1.134 466 R CA 1.546 57.639 56.100 -0.012 0.000 0.952 466 R CB -0.316 29.977 30.300 -0.011 0.000 0.850 466 R HN 0.175 nan 8.270 nan 0.000 0.433 467 R N -0.137 120.345 120.500 -0.031 0.000 2.103 467 R HA -0.083 4.254 4.340 -0.004 0.000 0.242 467 R C 1.452 177.726 176.300 -0.045 0.000 1.142 467 R CA 1.696 57.775 56.100 -0.035 0.000 0.960 467 R CB -0.393 29.886 30.300 -0.035 0.000 0.858 467 R HN 0.276 nan 8.270 nan 0.000 0.439 468 N N 0.679 119.347 118.700 -0.054 0.000 2.515 468 N HA -0.064 4.674 4.740 -0.004 0.000 0.185 468 N C -0.435 175.021 175.510 -0.090 0.000 1.109 468 N CA 0.500 53.506 53.050 -0.074 0.000 0.903 468 N CB 0.165 38.601 38.487 -0.085 0.000 0.969 468 N HN 0.211 nan 8.380 nan 0.000 0.450 469 E N -0.755 119.389 120.200 -0.093 0.000 2.553 469 E HA -0.254 4.094 4.350 -0.004 0.000 0.264 469 E C -0.291 176.253 176.600 -0.092 0.000 1.068 469 E CA 0.271 56.579 56.400 -0.152 0.000 0.774 469 E CB -1.598 27.895 29.700 -0.345 0.000 1.349 469 E HN 0.551 nan 8.360 nan 0.000 0.404 470 Q N -0.427 119.362 119.800 -0.019 0.000 2.194 470 Q HA -0.007 4.330 4.340 -0.004 0.000 0.214 470 Q C 1.413 177.442 176.000 0.049 0.000 0.838 470 Q CA 0.276 56.100 55.803 0.035 0.000 0.972 470 Q CB 0.455 29.206 28.738 0.022 0.000 1.131 470 Q HN 0.364 nan 8.270 nan 0.000 0.498 471 D N 1.277 121.699 120.400 0.037 0.000 2.123 471 D HA -0.226 4.412 4.640 -0.004 0.000 0.196 471 D C 1.518 177.851 176.300 0.055 0.000 0.992 471 D CA 1.099 55.130 54.000 0.051 0.000 0.833 471 D CB -0.112 40.708 40.800 0.034 0.000 0.954 471 D HN 0.188 nan 8.370 nan 0.000 0.455 472 R N -0.258 120.274 120.500 0.053 0.000 2.115 472 R HA 0.035 4.372 4.340 -0.004 0.000 0.226 472 R C 2.489 178.822 176.300 0.055 0.000 1.100 472 R CA 0.329 56.461 56.100 0.053 0.000 0.980 472 R CB -0.377 29.958 30.300 0.059 0.000 0.875 472 R HN 0.144 nan 8.270 nan 0.000 0.445 473 L N 1.121 122.385 121.223 0.068 0.000 2.079 473 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 473 L C 1.943 178.840 176.870 0.045 0.000 1.081 473 L CA 1.517 56.391 54.840 0.057 0.000 0.752 473 L CB -0.393 41.705 42.059 0.065 0.000 0.896 473 L HN 0.143 nan 8.230 nan 0.000 0.433 474 L N -1.707 119.547 121.223 0.051 0.000 2.034 474 L HA -0.053 4.285 4.340 -0.004 0.000 0.203 474 L C 2.260 179.149 176.870 0.031 0.000 1.074 474 L CA 1.688 56.554 54.840 0.044 0.000 0.748 474 L CB -0.603 41.498 42.059 0.069 0.000 0.905 474 L HN 0.028 nan 8.230 nan 0.000 0.439 475 V N -0.354 119.586 119.914 0.044 0.000 2.548 475 V HA -0.176 3.942 4.120 -0.004 0.000 0.249 475 V C 2.196 178.302 176.094 0.019 0.000 1.055 475 V CA 1.930 64.250 62.300 0.035 0.000 1.065 475 V CB -0.568 31.282 31.823 0.045 0.000 0.681 475 V HN 0.504 nan 8.190 nan 0.000 0.462 476 E N -1.213 118.999 120.200 0.021 0.000 2.431 476 E HA 0.116 4.463 4.350 -0.004 0.000 0.200 476 E C 1.556 178.161 176.600 0.008 0.000 0.995 476 E CA 0.160 56.568 56.400 0.013 0.000 0.915 476 E CB 0.652 30.362 29.700 0.017 0.000 0.930 476 E HN 0.426 nan 8.360 nan 0.000 0.496 477 L N 0.148 121.378 121.223 0.012 0.000 2.919 477 L HA 0.107 4.445 4.340 -0.004 0.000 0.169 477 L C 1.787 178.661 176.870 0.006 0.000 1.228 477 L CA 0.520 55.365 54.840 0.008 0.000 0.862 477 L CB 0.202 42.269 42.059 0.014 0.000 1.313 477 L HN -0.207 nan 8.230 nan 0.000 0.526 478 E N 0.147 120.356 120.200 0.016 0.000 2.058 478 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 478 E C 2.023 178.612 176.600 -0.018 0.000 0.997 478 E CA 1.652 58.059 56.400 0.012 0.000 0.801 478 E CB -0.310 29.413 29.700 0.038 0.000 0.746 478 E HN 0.599 nan 8.360 nan 0.000 0.450 479 Q N -0.267 119.518 119.800 -0.026 0.000 2.050 479 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 479 Q C -0.526 175.451 176.000 -0.039 0.000 0.980 479 Q CA 1.464 57.239 55.803 -0.047 0.000 0.840 479 Q CB -0.835 27.875 28.738 -0.047 0.000 0.898 479 Q HN 0.241 nan 8.270 nan 0.000 0.424 480 P HA -0.156 nan 4.420 nan 0.000 0.217 480 P C 1.252 178.536 177.300 -0.027 0.000 1.150 480 P CA 0.836 63.920 63.100 -0.026 0.000 0.832 480 P CB -0.003 31.686 31.700 -0.019 0.000 0.787 481 L N -0.548 120.661 121.223 -0.023 0.000 2.131 481 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 481 L C 2.375 179.229 176.870 -0.027 0.000 1.092 481 L CA 1.854 56.678 54.840 -0.026 0.000 0.759 481 L CB -1.521 40.525 42.059 -0.022 0.000 0.903 481 L HN -0.096 nan 8.230 nan 0.000 0.435 482 S N -1.350 114.331 115.700 -0.031 0.000 2.370 482 S HA -0.202 4.266 4.470 -0.004 0.000 0.226 482 S C 2.087 176.674 174.600 -0.022 0.000 1.033 482 S CA 1.720 59.900 58.200 -0.032 0.000 1.011 482 S CB -0.353 62.809 63.200 -0.062 0.000 0.852 482 S HN 0.674 nan 8.310 nan 0.000 0.457 483 S N 1.072 116.752 115.700 -0.033 0.000 2.402 483 S HA 0.076 4.544 4.470 -0.004 0.000 0.229 483 S C 1.717 176.312 174.600 -0.008 0.000 1.021 483 S CA 1.227 59.408 58.200 -0.032 0.000 0.974 483 S CB -0.359 62.815 63.200 -0.044 0.000 0.800 483 S HN 0.540 nan 8.310 nan 0.000 0.484 484 I N 1.238 121.804 120.570 -0.007 0.000 2.286 484 I HA -0.127 4.041 4.170 -0.004 0.000 0.245 484 I C 1.953 178.090 176.117 0.033 0.000 1.104 484 I CA 0.982 62.284 61.300 0.004 0.000 1.397 484 I CB -0.333 37.657 38.000 -0.015 0.000 1.072 484 I HN 0.228 nan 8.210 nan 0.000 0.417 485 L N 0.556 121.800 121.223 0.035 0.000 2.093 485 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 485 L C 2.863 179.861 176.870 0.213 0.000 1.085 485 L CA 1.146 56.051 54.840 0.108 0.000 0.755 485 L CB -0.700 41.419 42.059 0.100 0.000 0.904 485 L HN 0.235 nan 8.230 nan 0.000 0.435 486 A N 0.248 123.153 122.820 0.142 0.000 1.902 486 A HA -0.216 4.101 4.320 -0.004 0.000 0.217 486 A C 2.158 179.857 177.584 0.192 0.000 1.181 486 A CA 1.669 53.800 52.037 0.156 0.000 0.623 486 A CB -0.389 18.634 19.000 0.037 0.000 0.818 486 A HN 0.476 nan 8.150 nan 0.000 0.443 487 E N -0.665 119.611 120.200 0.126 0.000 2.106 487 E HA -0.161 4.186 4.350 -0.004 0.000 0.192 487 E C 2.075 178.773 176.600 0.162 0.000 0.984 487 E CA 1.335 57.813 56.400 0.129 0.000 0.806 487 E CB -0.297 29.434 29.700 0.051 0.000 0.750 487 E HN 0.662 nan 8.360 nan 0.000 0.458 488 M N 0.793 120.498 119.600 0.175 0.000 2.067 488 M HA -0.185 4.293 4.480 -0.004 0.000 0.260 488 M C 2.124 178.592 176.300 0.280 0.000 1.069 488 M CA 1.618 57.042 55.300 0.208 0.000 1.117 488 M CB -0.179 32.569 32.600 0.248 0.000 1.334 488 M HN 0.046 nan 8.290 nan 0.000 0.407 489 E N -0.238 120.198 120.200 0.393 0.000 2.077 489 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 489 E C 1.837 178.759 176.600 0.536 0.000 0.989 489 E CA 1.334 58.018 56.400 0.473 0.000 0.800 489 E CB -0.323 29.744 29.700 0.611 0.000 0.746 489 E HN 0.388 nan 8.360 nan 0.000 0.452 490 F N 1.664 121.793 119.950 0.299 0.000 2.134 490 F HA -0.141 4.384 4.527 -0.004 0.000 0.299 490 F C 2.227 178.042 175.800 0.025 0.000 1.097 490 F CA 1.316 59.361 58.000 0.077 0.000 1.264 490 F CB -0.445 38.487 39.000 -0.113 0.000 1.001 490 F HN -0.062 nan 8.300 nan 0.000 0.479 491 A N 0.249 123.027 122.820 -0.070 0.000 1.902 491 A HA 0.259 4.576 4.320 -0.004 0.000 0.217 491 A C 1.711 179.202 177.584 -0.155 0.000 1.181 491 A CA 1.329 53.234 52.037 -0.221 0.000 0.623 491 A CB -1.573 17.304 19.000 -0.205 0.000 0.818 491 A HN 1.035 nan 8.150 nan 0.000 0.443 492 G N -2.488 106.266 108.800 -0.078 0.000 2.877 492 G HA2 0.002 3.959 3.960 -0.004 0.000 0.279 492 G HA3 0.002 3.959 3.960 -0.004 0.000 0.279 492 G C -0.457 174.329 174.900 -0.190 0.000 1.431 492 G CA -0.298 44.606 45.100 -0.327 0.000 0.883 492 G HN 1.148 nan 8.290 nan 0.000 0.547 493 V N 0.682 120.483 119.914 -0.189 0.000 2.540 493 V HA 0.586 4.703 4.120 -0.004 0.000 0.302 493 V C 0.446 176.491 176.094 -0.082 0.000 1.035 493 V CA -0.670 61.606 62.300 -0.041 0.000 0.873 493 V CB 1.714 33.605 31.823 0.113 0.000 0.992 493 V HN 1.014 nan 8.190 nan 0.000 0.428 494 K N 3.659 124.025 120.400 -0.057 0.000 2.350 494 K HA 0.468 4.785 4.320 -0.004 0.000 0.279 494 K C -0.943 175.589 176.600 -0.113 0.000 1.027 494 K CA 0.126 56.361 56.287 -0.087 0.000 0.969 494 K CB 1.030 33.491 32.500 -0.065 0.000 0.954 494 K HN 0.447 nan 8.250 nan 0.000 0.474 495 V N 3.958 123.769 119.914 -0.172 0.000 2.540 495 V HA 0.172 4.289 4.120 -0.004 0.000 0.302 495 V C -0.700 175.297 176.094 -0.163 0.000 1.035 495 V CA -0.933 61.210 62.300 -0.262 0.000 0.873 495 V CB 1.684 33.298 31.823 -0.348 0.000 0.992 495 V HN 0.827 nan 8.190 nan 0.000 0.428 496 D N 3.290 123.605 120.400 -0.142 0.000 2.483 496 D HA 0.076 4.713 4.640 -0.004 0.000 0.220 496 D C 1.533 177.778 176.300 -0.091 0.000 1.173 496 D CA 0.298 54.248 54.000 -0.083 0.000 0.964 496 D CB 1.143 41.915 40.800 -0.047 0.000 1.046 496 D HN 0.754 nan 8.370 nan 0.000 0.517 497 T N 0.883 115.385 114.554 -0.086 0.000 2.788 497 T HA -0.191 4.157 4.350 -0.004 0.000 0.268 497 T C 1.710 176.379 174.700 -0.053 0.000 1.044 497 T CA 0.914 62.970 62.100 -0.074 0.000 1.139 497 T CB -0.008 68.823 68.868 -0.063 0.000 0.867 497 T HN 0.273 nan 8.240 nan 0.000 0.454 498 K N 0.577 120.951 120.400 -0.043 0.000 2.057 498 K HA -0.045 4.272 4.320 -0.004 0.000 0.207 498 K C 2.656 179.236 176.600 -0.033 0.000 1.049 498 K CA 1.347 57.614 56.287 -0.033 0.000 0.931 498 K CB -0.193 32.291 32.500 -0.027 0.000 0.714 498 K HN 0.173 nan 8.250 nan 0.000 0.440 499 R N 1.419 121.896 120.500 -0.037 0.000 2.073 499 R HA -0.113 4.225 4.340 -0.004 0.000 0.234 499 R C 2.012 178.289 176.300 -0.038 0.000 1.134 499 R CA 1.227 57.305 56.100 -0.037 0.000 0.952 499 R CB -0.790 29.488 30.300 -0.037 0.000 0.850 499 R HN 0.069 nan 8.270 nan 0.000 0.433 500 L N 1.104 122.300 121.223 -0.044 0.000 2.046 500 L HA -0.074 4.264 4.340 -0.004 0.000 0.208 500 L C 1.867 178.722 176.870 -0.026 0.000 1.077 500 L CA 1.902 56.720 54.840 -0.036 0.000 0.747 500 L CB -0.593 41.433 42.059 -0.055 0.000 0.896 500 L HN 0.324 nan 8.230 nan 0.000 0.432 501 E N -1.523 118.660 120.200 -0.029 0.000 2.106 501 E HA -0.273 4.075 4.350 -0.004 0.000 0.192 501 E C 2.064 178.652 176.600 -0.021 0.000 0.984 501 E CA 0.940 57.327 56.400 -0.023 0.000 0.806 501 E CB -0.027 29.659 29.700 -0.024 0.000 0.750 501 E HN 0.385 nan 8.360 nan 0.000 0.458 502 Q N 0.707 120.493 119.800 -0.023 0.000 2.079 502 Q HA -0.074 4.264 4.340 -0.004 0.000 0.200 502 Q C 1.949 177.936 176.000 -0.022 0.000 0.974 502 Q CA 1.490 57.280 55.803 -0.021 0.000 0.840 502 Q CB -0.070 28.654 28.738 -0.023 0.000 0.898 502 Q HN 0.257 nan 8.270 nan 0.000 0.430 503 M N -0.972 118.613 119.600 -0.024 0.000 2.149 503 M HA -0.104 4.374 4.480 -0.004 0.000 0.261 503 M C 1.969 178.259 176.300 -0.018 0.000 1.064 503 M CA 1.537 56.823 55.300 -0.023 0.000 1.102 503 M CB -0.557 32.030 32.600 -0.022 0.000 1.369 503 M HN 0.414 nan 8.290 nan 0.000 0.408 504 G N 0.603 109.394 108.800 -0.015 0.000 2.422 504 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.218 504 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.218 504 G C 1.614 176.504 174.900 -0.018 0.000 1.146 504 G CA 0.749 45.840 45.100 -0.015 0.000 0.769 504 G HN 0.411 nan 8.290 nan 0.000 0.547 505 K N 0.310 120.700 120.400 -0.016 0.000 2.025 505 K HA -0.019 4.299 4.320 -0.004 0.000 0.207 505 K C 2.423 179.015 176.600 -0.015 0.000 1.049 505 K CA 1.255 57.534 56.287 -0.014 0.000 0.933 505 K CB -0.173 32.319 32.500 -0.012 0.000 0.714 505 K HN 0.319 nan 8.250 nan 0.000 0.438 506 E N 1.028 121.219 120.200 -0.016 0.000 2.070 506 E HA -0.194 4.154 4.350 -0.004 0.000 0.197 506 E C 2.057 178.645 176.600 -0.020 0.000 1.004 506 E CA 1.164 57.555 56.400 -0.015 0.000 0.805 506 E CB -0.110 29.580 29.700 -0.016 0.000 0.744 506 E HN 0.197 nan 8.360 nan 0.000 0.451 507 L N 0.266 121.473 121.223 -0.027 0.000 2.046 507 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 507 L C 2.565 179.407 176.870 -0.047 0.000 1.077 507 L CA 0.973 55.787 54.840 -0.043 0.000 0.747 507 L CB -0.470 41.562 42.059 -0.046 0.000 0.896 507 L HN 0.171 nan 8.230 nan 0.000 0.432 508 A N -0.371 122.430 122.820 -0.032 0.000 1.933 508 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 508 A C 2.257 179.833 177.584 -0.014 0.000 1.175 508 A CA 1.898 53.920 52.037 -0.024 0.000 0.628 508 A CB -0.475 18.516 19.000 -0.015 0.000 0.814 508 A HN 0.486 nan 8.150 nan 0.000 0.444 509 E N -0.417 119.776 120.200 -0.012 0.000 2.047 509 E HA -0.231 4.117 4.350 -0.004 0.000 0.191 509 E C 2.182 178.780 176.600 -0.003 0.000 0.987 509 E CA 1.320 57.718 56.400 -0.003 0.000 0.799 509 E CB -0.133 29.567 29.700 -0.002 0.000 0.752 509 E HN 0.774 nan 8.360 nan 0.000 0.449 510 Q N 0.108 119.899 119.800 -0.015 0.000 2.119 510 Q HA -0.092 4.245 4.340 -0.004 0.000 0.201 510 Q C 2.377 178.353 176.000 -0.040 0.000 0.972 510 Q CA 0.913 56.703 55.803 -0.022 0.000 0.847 510 Q CB 0.028 28.743 28.738 -0.039 0.000 0.903 510 Q HN 0.339 nan 8.270 nan 0.000 0.433 511 L N -0.106 121.089 121.223 -0.047 0.000 2.141 511 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 511 L C 2.258 179.162 176.870 0.056 0.000 1.094 511 L CA 0.961 55.796 54.840 -0.009 0.000 0.763 511 L CB -0.520 41.509 42.059 -0.051 0.000 0.908 511 L HN 0.344 nan 8.230 nan 0.000 0.437 512 G N -1.071 107.744 108.800 0.026 0.000 2.394 512 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.214 512 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.214 512 G C 1.548 176.457 174.900 0.014 0.000 1.176 512 G CA 1.076 46.193 45.100 0.029 0.000 0.786 512 G HN 0.243 nan 8.290 nan 0.000 0.533 513 T N 1.068 115.630 114.554 0.013 0.000 2.674 513 T HA -0.132 4.216 4.350 -0.004 0.000 0.265 513 T C 2.560 177.260 174.700 0.001 0.000 1.039 513 T CA 1.472 63.581 62.100 0.014 0.000 1.150 513 T CB -0.363 68.521 68.868 0.026 0.000 0.864 513 T HN 0.047 nan 8.240 nan 0.000 0.427 514 V N 1.491 121.409 119.914 0.007 0.000 2.427 514 V HA -0.148 3.970 4.120 -0.004 0.000 0.248 514 V C 2.503 178.516 176.094 -0.135 0.000 1.051 514 V CA 1.810 64.110 62.300 -0.001 0.000 1.048 514 V CB -0.641 31.212 31.823 0.050 0.000 0.666 514 V HN 0.569 nan 8.190 nan 0.000 0.456 515 E N -0.255 119.844 120.200 -0.169 0.000 2.110 515 E HA -0.261 4.086 4.350 -0.004 0.000 0.193 515 E C 2.287 178.536 176.600 -0.584 0.000 0.988 515 E CA 1.223 57.329 56.400 -0.490 0.000 0.804 515 E CB 0.003 29.546 29.700 -0.262 0.000 0.745 515 E HN 0.538 nan 8.360 nan 0.000 0.458 516 Q N 0.380 120.061 119.800 -0.198 0.000 2.046 516 Q HA -0.159 4.179 4.340 -0.004 0.000 0.200 516 Q C 2.247 178.216 176.000 -0.052 0.000 0.975 516 Q CA 1.281 57.066 55.803 -0.030 0.000 0.836 516 Q CB -0.505 28.257 28.738 0.040 0.000 0.896 516 Q HN 0.108 nan 8.270 nan 0.000 0.428 517 R N 1.174 121.634 120.500 -0.066 0.000 2.096 517 R HA -0.100 4.238 4.340 -0.004 0.000 0.240 517 R C 2.176 178.449 176.300 -0.046 0.000 1.139 517 R CA 1.402 57.486 56.100 -0.027 0.000 0.952 517 R CB -0.814 29.480 30.300 -0.010 0.000 0.854 517 R HN 0.303 nan 8.270 nan 0.000 0.436 518 I N -0.471 119.995 120.570 -0.174 0.000 2.163 518 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 518 I C 1.746 177.856 176.117 -0.011 0.000 1.085 518 I CA 1.447 62.645 61.300 -0.169 0.000 1.347 518 I CB -0.431 37.316 38.000 -0.422 0.000 1.044 518 I HN 0.169 nan 8.210 nan 0.000 0.408 519 Y N 0.649 120.965 120.300 0.026 0.000 2.242 519 Y HA -0.208 4.340 4.550 -0.004 0.000 0.291 519 Y C 2.568 178.506 175.900 0.064 0.000 1.137 519 Y CA 1.083 59.231 58.100 0.080 0.000 1.181 519 Y CB -0.840 37.632 38.460 0.020 0.000 0.989 519 Y HN 0.274 nan 8.280 nan 0.000 0.527 520 E N 0.248 120.557 120.200 0.182 0.000 2.150 520 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 520 E C 1.750 178.413 176.600 0.104 0.000 0.985 520 E CA 0.869 57.340 56.400 0.119 0.000 0.814 520 E CB -0.219 29.530 29.700 0.082 0.000 0.752 520 E HN 0.458 nan 8.360 nan 0.000 0.466 521 L N -0.247 121.041 121.223 0.109 0.000 2.375 521 L HA 0.116 4.454 4.340 -0.004 0.000 0.215 521 L C 2.238 179.168 176.870 0.100 0.000 1.108 521 L CA 0.598 55.518 54.840 0.133 0.000 0.830 521 L CB 0.059 42.215 42.059 0.161 0.000 0.959 521 L HN 0.154 nan 8.230 nan 0.000 0.457 522 A N -0.543 122.326 122.820 0.082 0.000 2.195 522 A HA 0.298 4.616 4.320 -0.004 0.000 0.210 522 A C 1.674 179.262 177.584 0.008 0.000 1.165 522 A CA 0.666 52.701 52.037 -0.003 0.000 0.806 522 A CB -0.228 18.791 19.000 0.032 0.000 0.847 522 A HN 0.428 nan 8.150 nan 0.000 0.482 523 G N -0.442 108.396 108.800 0.064 0.000 2.198 523 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.257 523 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.257 523 G C -0.117 174.807 174.900 0.040 0.000 1.042 523 G CA 0.913 46.040 45.100 0.044 0.000 0.791 523 G HN 1.762 nan 8.290 nan 0.000 0.502 524 Q N -2.405 117.449 119.800 0.090 0.000 3.012 524 Q HA 0.378 4.716 4.340 -0.004 0.000 0.285 524 Q C -1.419 174.673 176.000 0.153 0.000 0.922 524 Q CA -0.950 54.893 55.803 0.067 0.000 0.813 524 Q CB 0.350 29.101 28.738 0.022 0.000 1.779 524 Q HN 0.283 nan 8.270 nan 0.000 0.500 525 E N 1.015 121.175 120.200 -0.066 0.000 2.266 525 E HA 0.689 5.037 4.350 -0.004 0.000 0.277 525 E C -0.910 175.719 176.600 0.049 0.000 1.018 525 E CA -0.399 55.740 56.400 -0.434 0.000 0.840 525 E CB 0.992 30.197 29.700 -0.824 0.000 1.082 525 E HN 0.425 nan 8.360 nan 0.000 0.395 526 F N -0.561 119.346 119.950 -0.071 0.000 2.713 526 F HA 0.339 4.864 4.527 -0.004 0.000 0.311 526 F C -0.935 174.948 175.800 0.139 0.000 1.141 526 F CA -1.508 56.517 58.000 0.042 0.000 0.939 526 F CB 0.675 39.706 39.000 0.052 0.000 1.325 526 F HN 0.132 nan 8.300 nan 0.000 0.453 527 N N 2.203 120.942 118.700 0.067 0.000 2.421 527 N HA 0.211 4.949 4.740 -0.004 0.000 0.260 527 N C 0.933 176.386 175.510 -0.096 0.000 1.173 527 N CA 0.082 53.119 53.050 -0.023 0.000 0.960 527 N CB 0.229 38.755 38.487 0.065 0.000 1.273 527 N HN 0.788 nan 8.380 nan 0.000 0.497 528 I N 1.788 122.123 120.570 -0.391 0.000 2.361 528 I HA -0.229 3.938 4.170 -0.004 0.000 0.251 528 I C 1.261 177.403 176.117 0.041 0.000 1.133 528 I CA 0.693 61.788 61.300 -0.341 0.000 1.413 528 I CB -0.114 37.483 38.000 -0.672 0.000 1.073 528 I HN 0.403 nan 8.210 nan 0.000 0.424 529 N N 0.688 119.444 118.700 0.093 0.000 2.501 529 N HA -0.025 4.713 4.740 -0.004 0.000 0.195 529 N C 0.428 175.999 175.510 0.102 0.000 1.213 529 N CA 0.337 53.461 53.050 0.123 0.000 0.864 529 N CB 0.196 38.746 38.487 0.106 0.000 0.999 529 N HN 0.092 nan 8.380 nan 0.000 0.454 530 S N 0.985 116.755 115.700 0.118 0.000 2.528 530 S HA 0.361 4.828 4.470 -0.004 0.000 0.303 530 S C -1.785 172.904 174.600 0.148 0.000 1.123 530 S CA -1.728 56.545 58.200 0.122 0.000 1.138 530 S CB 1.234 64.508 63.200 0.124 0.000 0.984 530 S HN -0.116 nan 8.310 nan 0.000 0.474 531 P HA -0.156 nan 4.420 nan 0.000 0.217 531 P C 1.212 178.610 177.300 0.164 0.000 1.148 531 P CA 1.041 64.229 63.100 0.147 0.000 0.834 531 P CB 0.232 32.004 31.700 0.121 0.000 0.783 532 K N -0.334 120.147 120.400 0.135 0.000 1.991 532 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 532 K C 2.211 178.897 176.600 0.144 0.000 1.045 532 K CA 1.379 57.743 56.287 0.128 0.000 0.937 532 K CB -0.239 32.313 32.500 0.087 0.000 0.720 532 K HN 0.081 nan 8.250 nan 0.000 0.438 533 Q N 0.426 120.313 119.800 0.144 0.000 2.119 533 Q HA -0.124 4.213 4.340 -0.004 0.000 0.201 533 Q C 2.073 178.149 176.000 0.126 0.000 0.972 533 Q CA 0.897 56.789 55.803 0.148 0.000 0.847 533 Q CB -0.065 28.803 28.738 0.217 0.000 0.903 533 Q HN 0.314 nan 8.270 nan 0.000 0.433 534 L N 0.505 121.851 121.223 0.206 0.000 2.046 534 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 534 L C 2.026 178.888 176.870 -0.014 0.000 1.077 534 L CA 2.178 57.118 54.840 0.166 0.000 0.747 534 L CB -1.343 40.858 42.059 0.237 0.000 0.896 534 L HN 0.285 nan 8.230 nan 0.000 0.432 535 G N -0.964 107.909 108.800 0.122 0.000 2.448 535 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.219 535 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.219 535 G C 1.609 176.596 174.900 0.145 0.000 1.127 535 G CA 0.948 46.197 45.100 0.248 0.000 0.766 535 G HN 0.370 nan 8.290 nan 0.000 0.552 536 V N 1.198 121.156 119.914 0.072 0.000 2.407 536 V HA -0.033 4.085 4.120 -0.004 0.000 0.245 536 V C 2.702 178.694 176.094 -0.170 0.000 1.041 536 V CA 0.680 62.988 62.300 0.014 0.000 1.040 536 V CB -0.195 31.640 31.823 0.021 0.000 0.671 536 V HN 0.238 nan 8.190 nan 0.000 0.455 537 I N -0.081 120.301 120.570 -0.314 0.000 2.226 537 I HA -0.189 3.979 4.170 -0.004 0.000 0.245 537 I C 2.289 178.134 176.117 -0.452 0.000 1.100 537 I CA 1.833 62.849 61.300 -0.473 0.000 1.374 537 I CB -0.902 36.571 38.000 -0.880 0.000 1.057 537 I HN 0.272 nan 8.210 nan 0.000 0.413 538 L N -0.771 120.125 121.223 -0.546 0.000 2.049 538 L HA -0.118 4.220 4.340 -0.004 0.000 0.203 538 L C 2.115 178.532 176.870 -0.755 0.000 1.074 538 L CA 1.252 55.639 54.840 -0.756 0.000 0.749 538 L CB -0.613 40.754 42.059 -1.153 0.000 0.907 538 L HN 0.075 nan 8.230 nan 0.000 0.439 539 F N -0.716 119.035 119.950 -0.330 0.000 2.765 539 F HA 0.112 4.637 4.527 -0.004 0.000 0.302 539 F C 1.954 177.553 175.800 -0.334 0.000 1.111 539 F CA 0.147 57.879 58.000 -0.446 0.000 1.359 539 F CB -0.131 38.318 39.000 -0.917 0.000 1.097 539 F HN 0.059 nan 8.300 nan 0.000 0.577 540 E N -0.334 119.789 120.200 -0.128 0.000 2.713 540 E HA 0.034 4.381 4.350 -0.004 0.000 0.201 540 E C 1.904 178.452 176.600 -0.087 0.000 0.935 540 E CA -0.018 56.343 56.400 -0.064 0.000 1.273 540 E CB 0.282 29.978 29.700 -0.006 0.000 1.221 540 E HN 0.102 nan 8.360 nan 0.000 0.547 541 K N 0.893 121.211 120.400 -0.136 0.000 2.076 541 K HA 0.056 4.374 4.320 -0.004 0.000 0.204 541 K C 1.747 178.267 176.600 -0.134 0.000 1.051 541 K CA 0.738 56.946 56.287 -0.132 0.000 0.949 541 K CB 0.259 32.655 32.500 -0.173 0.000 0.726 541 K HN 0.056 nan 8.250 nan 0.000 0.443 542 L N 0.541 121.649 121.223 -0.192 0.000 2.529 542 L HA 0.070 4.407 4.340 -0.004 0.000 0.223 542 L C 0.236 177.040 176.870 -0.109 0.000 1.113 542 L CA 0.068 54.803 54.840 -0.175 0.000 0.861 542 L CB 0.241 42.103 42.059 -0.329 0.000 1.012 542 L HN 0.265 nan 8.230 nan 0.000 0.461 543 Q N -0.269 119.464 119.800 -0.112 0.000 2.460 543 Q HA -0.186 4.151 4.340 -0.004 0.000 0.248 543 Q C 0.078 176.029 176.000 -0.082 0.000 0.847 543 Q CA 0.811 56.571 55.803 -0.073 0.000 1.214 543 Q CB -2.201 26.514 28.738 -0.039 0.000 1.523 543 Q HN 0.465 nan 8.270 nan 0.000 0.602 544 L N 1.224 122.377 121.223 -0.118 0.000 2.483 544 L HA 0.098 4.436 4.340 -0.004 0.000 0.275 544 L C -1.487 175.358 176.870 -0.043 0.000 1.220 544 L CA -1.311 53.449 54.840 -0.133 0.000 0.833 544 L CB -0.345 41.606 42.059 -0.179 0.000 1.102 544 L HN -0.159 nan 8.230 nan 0.000 0.490 545 P HA 0.027 nan 4.420 nan 0.000 0.269 545 P C -0.800 176.458 177.300 -0.070 0.000 1.209 545 P CA -0.186 62.806 63.100 -0.181 0.000 0.776 545 P CB 0.619 32.105 31.700 -0.357 0.000 0.876 546 V N 4.885 124.687 119.914 -0.186 0.000 2.288 546 V HA 0.115 4.233 4.120 -0.004 0.000 0.266 546 V C 1.319 177.291 176.094 -0.203 0.000 1.048 546 V CA 0.165 62.232 62.300 -0.388 0.000 0.842 546 V CB 0.092 31.688 31.823 -0.379 0.000 1.064 546 V HN 0.531 nan 8.190 nan 0.000 0.472 547 L N 2.525 123.656 121.223 -0.152 0.000 2.253 547 L HA 0.254 4.592 4.340 -0.004 0.000 0.205 547 L C 0.493 177.330 176.870 -0.056 0.000 1.078 547 L CA 0.688 55.492 54.840 -0.058 0.000 0.805 547 L CB -0.004 42.059 42.059 0.007 0.000 0.963 547 L HN 0.423 nan 8.230 nan 0.000 0.459 548 K N 0.661 121.010 120.400 -0.085 0.000 2.345 548 K HA 0.350 4.667 4.320 -0.004 0.000 0.255 548 K C -0.638 175.916 176.600 -0.077 0.000 0.934 548 K CA -0.434 55.822 56.287 -0.051 0.000 0.801 548 K CB 1.873 34.371 32.500 -0.005 0.000 1.137 548 K HN -0.311 nan 8.250 nan 0.000 0.424 549 K N 2.844 123.214 120.400 -0.049 0.000 2.449 549 K HA 0.300 4.617 4.320 -0.004 0.000 0.257 549 K C -0.808 175.766 176.600 -0.045 0.000 0.989 549 K CA -0.258 56.001 56.287 -0.047 0.000 0.916 549 K CB 0.829 33.297 32.500 -0.053 0.000 1.136 549 K HN 0.744 nan 8.250 nan 0.000 0.439 550 T N 2.957 117.490 114.554 -0.034 0.000 2.795 550 T HA 0.002 4.349 4.350 -0.004 0.000 0.314 550 T C 1.582 176.252 174.700 -0.050 0.000 1.069 550 T CA -0.166 61.919 62.100 -0.026 0.000 1.071 550 T CB 0.663 69.530 68.868 -0.001 0.000 0.988 550 T HN 0.542 nan 8.240 nan 0.000 0.543 551 K N -0.060 120.318 120.400 -0.038 0.000 2.209 551 K HA -0.128 4.189 4.320 -0.004 0.000 0.204 551 K C 1.956 178.525 176.600 -0.052 0.000 1.048 551 K CA 1.646 57.907 56.287 -0.042 0.000 0.940 551 K CB -0.234 32.248 32.500 -0.030 0.000 0.729 551 K HN 0.499 nan 8.250 nan 0.000 0.451 552 T N -1.192 113.332 114.554 -0.050 0.000 3.022 552 T HA 0.316 4.664 4.350 -0.004 0.000 0.250 552 T C 0.452 175.092 174.700 -0.101 0.000 1.060 552 T CA 0.360 62.425 62.100 -0.057 0.000 1.013 552 T CB 0.447 69.298 68.868 -0.029 0.000 0.982 552 T HN 0.616 nan 8.240 nan 0.000 0.508 553 G N -0.141 108.579 108.800 -0.133 0.000 2.623 553 G HA2 0.320 4.278 3.960 -0.004 0.000 0.085 553 G HA3 0.320 4.278 3.960 -0.004 0.000 0.085 553 G C -1.838 172.896 174.900 -0.277 0.000 1.116 553 G CA -0.707 44.227 45.100 -0.276 0.000 1.200 553 G HN 0.145 nan 8.290 nan 0.000 0.556 554 Y N 1.168 121.465 120.300 -0.005 0.000 2.323 554 Y HA 0.699 5.247 4.550 -0.004 0.000 0.331 554 Y C 0.925 176.843 175.900 0.029 0.000 1.092 554 Y CA -0.594 57.465 58.100 -0.068 0.000 1.150 554 Y CB 1.908 40.361 38.460 -0.012 0.000 1.200 554 Y HN 0.391 nan 8.280 nan 0.000 0.472 555 S N 1.201 116.983 115.700 0.136 0.000 2.528 555 S HA 0.248 4.715 4.470 -0.004 0.000 0.277 555 S C 0.614 175.370 174.600 0.259 0.000 1.297 555 S CA -0.058 58.227 58.200 0.143 0.000 1.052 555 S CB 0.059 63.302 63.200 0.071 0.000 0.917 555 S HN 0.837 nan 8.310 nan 0.000 0.492 556 T N 0.804 115.497 114.554 0.232 0.000 3.339 556 T HA 0.310 4.658 4.350 -0.004 0.000 0.292 556 T C 0.373 175.168 174.700 0.158 0.000 1.012 556 T CA -0.203 62.039 62.100 0.236 0.000 0.937 556 T CB -0.579 68.418 68.868 0.214 0.000 1.164 556 T HN 0.620 nan 8.240 nan 0.000 0.509 557 S N 0.606 116.385 115.700 0.132 0.000 2.593 557 S HA 0.637 5.105 4.470 -0.004 0.000 0.269 557 S C 1.925 176.584 174.600 0.098 0.000 1.334 557 S CA -0.280 57.980 58.200 0.100 0.000 1.015 557 S CB 0.925 64.172 63.200 0.078 0.000 0.912 557 S HN 0.509 nan 8.310 nan 0.000 0.541 558 A N 1.908 124.777 122.820 0.082 0.000 1.903 558 A HA -0.241 4.077 4.320 -0.004 0.000 0.219 558 A C 1.977 179.607 177.584 0.076 0.000 1.191 558 A CA 2.009 54.093 52.037 0.077 0.000 0.638 558 A CB -1.342 17.696 19.000 0.063 0.000 0.823 558 A HN 1.018 nan 8.150 nan 0.000 0.451 559 D N -0.082 120.360 120.400 0.070 0.000 2.182 559 D HA -0.123 4.515 4.640 -0.004 0.000 0.201 559 D C 1.814 178.163 176.300 0.083 0.000 0.986 559 D CA 1.726 55.767 54.000 0.068 0.000 0.847 559 D CB -0.767 40.069 40.800 0.059 0.000 0.942 559 D HN 0.316 nan 8.370 nan 0.000 0.467 560 V N 1.203 121.175 119.914 0.098 0.000 2.346 560 V HA -0.146 3.971 4.120 -0.004 0.000 0.244 560 V C 2.858 179.038 176.094 0.143 0.000 1.037 560 V CA 0.810 63.183 62.300 0.122 0.000 1.029 560 V CB -0.529 31.381 31.823 0.145 0.000 0.663 560 V HN 0.159 nan 8.190 nan 0.000 0.454 561 L N -0.137 121.167 121.223 0.135 0.000 2.131 561 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 561 L C 2.546 179.484 176.870 0.112 0.000 1.092 561 L CA 1.641 56.555 54.840 0.124 0.000 0.759 561 L CB -0.715 41.407 42.059 0.104 0.000 0.903 561 L HN 0.409 nan 8.230 nan 0.000 0.435 562 E N 0.402 120.660 120.200 0.097 0.000 2.110 562 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 562 E C 2.145 178.799 176.600 0.090 0.000 0.988 562 E CA 1.121 57.569 56.400 0.081 0.000 0.804 562 E CB 0.043 29.783 29.700 0.066 0.000 0.745 562 E HN 0.454 nan 8.360 nan 0.000 0.458 563 K N 0.256 120.723 120.400 0.112 0.000 2.217 563 K HA -0.025 4.293 4.320 -0.004 0.000 0.202 563 K C 1.897 178.623 176.600 0.209 0.000 1.051 563 K CA 0.655 57.022 56.287 0.134 0.000 0.952 563 K CB 0.120 32.700 32.500 0.133 0.000 0.736 563 K HN 0.135 nan 8.250 nan 0.000 0.453 564 L N 0.230 121.591 121.223 0.230 0.000 2.509 564 L HA 0.084 4.421 4.340 -0.004 0.000 0.222 564 L C 2.324 179.366 176.870 0.286 0.000 1.123 564 L CA -0.043 55.007 54.840 0.350 0.000 0.856 564 L CB -0.380 41.821 42.059 0.236 0.000 0.985 564 L HN 0.115 nan 8.230 nan 0.000 0.456 565 A N 1.511 124.423 122.820 0.154 0.000 1.927 565 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 565 A C -0.018 177.596 177.584 0.050 0.000 1.185 565 A CA 1.905 53.999 52.037 0.094 0.000 0.639 565 A CB -1.728 17.305 19.000 0.056 0.000 0.820 565 A HN 0.292 nan 8.150 nan 0.000 0.451 566 P HA -0.128 nan 4.420 nan 0.000 0.220 566 P C 0.762 177.941 177.300 -0.202 0.000 1.148 566 P CA 1.050 64.045 63.100 -0.174 0.000 0.803 566 P CB -0.163 31.345 31.700 -0.319 0.000 0.782 567 Y N -2.667 117.657 120.300 0.041 0.000 2.263 567 Y HA -0.021 4.526 4.550 -0.004 0.000 0.292 567 Y C 1.615 177.560 175.900 0.075 0.000 1.130 567 Y CA 1.168 59.299 58.100 0.052 0.000 1.179 567 Y CB -0.252 38.249 38.460 0.067 0.000 0.998 567 Y HN 0.052 nan 8.280 nan 0.000 0.532 568 H N -0.811 118.337 119.070 0.129 0.000 2.996 568 H HA 0.138 4.691 4.556 -0.004 0.000 0.368 568 H C 0.103 175.450 175.328 0.032 0.000 1.185 568 H CA -0.519 55.566 56.048 0.060 0.000 1.160 568 H CB 1.894 31.679 29.762 0.039 0.000 1.820 568 H HN 0.173 nan 8.280 nan 0.000 0.547 569 E N 3.668 123.889 120.200 0.036 0.000 2.418 569 E HA -0.072 4.276 4.350 -0.004 0.000 0.197 569 E C 1.655 178.368 176.600 0.188 0.000 1.026 569 E CA 0.330 56.779 56.400 0.082 0.000 0.862 569 E CB 0.319 30.012 29.700 -0.011 0.000 0.799 569 E HN 0.615 nan 8.360 nan 0.000 0.518 570 I N 0.016 120.819 120.570 0.388 0.000 2.394 570 I HA -0.233 3.934 4.170 -0.004 0.000 0.251 570 I C 1.861 178.031 176.117 0.089 0.000 1.136 570 I CA 0.562 61.963 61.300 0.168 0.000 1.425 570 I CB 0.136 38.134 38.000 -0.004 0.000 1.079 570 I HN 0.014 nan 8.210 nan 0.000 0.425 571 V N 2.413 122.386 119.914 0.099 0.000 2.233 571 V HA -0.334 3.784 4.120 -0.004 0.000 0.247 571 V C 2.480 178.623 176.094 0.081 0.000 1.050 571 V CA 2.475 64.820 62.300 0.074 0.000 1.010 571 V CB -1.221 30.656 31.823 0.090 0.000 0.637 571 V HN 0.621 nan 8.190 nan 0.000 0.444 572 E N 0.590 120.837 120.200 0.079 0.000 2.130 572 E HA -0.291 4.057 4.350 -0.004 0.000 0.196 572 E C 1.877 178.535 176.600 0.097 0.000 0.998 572 E CA 1.827 58.268 56.400 0.068 0.000 0.806 572 E CB -0.560 29.162 29.700 0.038 0.000 0.738 572 E HN 0.633 nan 8.360 nan 0.000 0.459 573 N N 0.910 119.668 118.700 0.096 0.000 2.188 573 N HA -0.078 4.660 4.740 -0.004 0.000 0.184 573 N C 2.052 177.641 175.510 0.132 0.000 1.018 573 N CA 1.252 54.372 53.050 0.117 0.000 0.858 573 N CB -0.116 38.409 38.487 0.063 0.000 0.989 573 N HN 0.317 nan 8.380 nan 0.000 0.426 574 I N 1.164 121.793 120.570 0.098 0.000 2.252 574 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 574 I C 2.193 178.412 176.117 0.170 0.000 1.102 574 I CA 0.728 62.097 61.300 0.115 0.000 1.385 574 I CB -0.201 37.849 38.000 0.084 0.000 1.064 574 I HN 0.038 nan 8.210 nan 0.000 0.414 575 L N -0.178 121.132 121.223 0.143 0.000 2.017 575 L HA -0.292 4.046 4.340 -0.004 0.000 0.208 575 L C 2.724 179.702 176.870 0.179 0.000 1.073 575 L CA 1.651 56.574 54.840 0.137 0.000 0.745 575 L CB -0.859 41.265 42.059 0.108 0.000 0.894 575 L HN 0.375 nan 8.230 nan 0.000 0.432 576 H N -1.425 117.689 119.070 0.073 0.000 2.353 576 H HA -0.263 4.290 4.556 -0.004 0.000 0.300 576 H C 2.308 177.680 175.328 0.073 0.000 1.090 576 H CA 1.796 57.879 56.048 0.059 0.000 1.327 576 H CB 0.114 29.908 29.762 0.054 0.000 1.383 576 H HN 0.299 nan 8.280 nan 0.000 0.508 577 Y N 1.606 121.888 120.300 -0.029 0.000 2.181 577 Y HA -0.203 4.345 4.550 -0.004 0.000 0.288 577 Y C 2.586 178.442 175.900 -0.073 0.000 1.146 577 Y CA 1.311 59.339 58.100 -0.119 0.000 1.164 577 Y CB -0.165 38.232 38.460 -0.105 0.000 0.982 577 Y HN 0.051 nan 8.280 nan 0.000 0.515 578 R N 0.385 120.908 120.500 0.038 0.000 2.083 578 R HA -0.225 4.112 4.340 -0.004 0.000 0.237 578 R C 2.302 178.563 176.300 -0.066 0.000 1.137 578 R CA 1.811 57.900 56.100 -0.019 0.000 0.951 578 R CB -0.884 29.458 30.300 0.069 0.000 0.851 578 R HN 0.560 nan 8.270 nan 0.000 0.434 579 Q N 0.647 120.437 119.800 -0.018 0.000 1.975 579 Q HA -0.147 4.190 4.340 -0.004 0.000 0.205 579 Q C 2.331 178.292 176.000 -0.066 0.000 0.990 579 Q CA 1.589 57.390 55.803 -0.003 0.000 0.845 579 Q CB -0.139 28.640 28.738 0.069 0.000 0.913 579 Q HN 0.278 nan 8.270 nan 0.000 0.420 580 L N -0.159 120.973 121.223 -0.152 0.000 2.012 580 L HA -0.174 4.163 4.340 -0.004 0.000 0.210 580 L C 2.531 179.275 176.870 -0.210 0.000 1.073 580 L CA 1.302 56.027 54.840 -0.192 0.000 0.748 580 L CB -0.979 40.901 42.059 -0.298 0.000 0.891 580 L HN 0.441 nan 8.230 nan 0.000 0.431 581 G N -0.031 108.559 108.800 -0.351 0.000 2.442 581 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.219 581 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.219 581 G C 1.667 176.463 174.900 -0.173 0.000 1.141 581 G CA 1.049 45.937 45.100 -0.355 0.000 0.763 581 G HN 0.220 nan 8.290 nan 0.000 0.554 582 K N -0.185 120.152 120.400 -0.105 0.000 2.057 582 K HA 0.075 4.392 4.320 -0.004 0.000 0.206 582 K C 2.309 178.949 176.600 0.067 0.000 1.050 582 K CA 0.628 56.905 56.287 -0.017 0.000 0.935 582 K CB -0.536 31.987 32.500 0.039 0.000 0.715 582 K HN 0.187 nan 8.250 nan 0.000 0.439 583 L N 0.998 122.278 121.223 0.095 0.000 2.017 583 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 583 L C 2.505 179.445 176.870 0.116 0.000 1.073 583 L CA 1.778 56.730 54.840 0.187 0.000 0.745 583 L CB -1.023 41.078 42.059 0.071 0.000 0.894 583 L HN 0.347 nan 8.230 nan 0.000 0.432 584 Q N -0.920 118.884 119.800 0.007 0.000 1.990 584 Q HA -0.140 4.198 4.340 -0.004 0.000 0.200 584 Q C 2.349 178.330 176.000 -0.031 0.000 0.980 584 Q CA 2.374 58.164 55.803 -0.021 0.000 0.832 584 Q CB -0.290 28.408 28.738 -0.068 0.000 0.897 584 Q HN 0.412 nan 8.270 nan 0.000 0.427 585 S N -0.660 115.002 115.700 -0.063 0.000 2.355 585 S HA -0.105 4.362 4.470 -0.004 0.000 0.222 585 S C 1.959 176.491 174.600 -0.114 0.000 1.031 585 S CA 1.612 59.765 58.200 -0.079 0.000 0.993 585 S CB -0.529 62.619 63.200 -0.086 0.000 0.859 585 S HN 0.520 nan 8.310 nan 0.000 0.453 586 T N 0.356 114.798 114.554 -0.188 0.000 2.937 586 T HA 0.088 4.436 4.350 -0.004 0.000 0.260 586 T C 1.295 175.692 174.700 -0.505 0.000 1.051 586 T CA 0.939 62.801 62.100 -0.396 0.000 1.141 586 T CB -0.194 68.297 68.868 -0.629 0.000 0.879 586 T HN 0.401 nan 8.240 nan 0.000 0.459 587 Y N 0.018 120.326 120.300 0.013 0.000 2.464 587 Y HA 0.310 4.857 4.550 -0.004 0.000 0.288 587 Y C 2.159 178.079 175.900 0.032 0.000 1.133 587 Y CA -0.336 57.788 58.100 0.039 0.000 1.223 587 Y CB -0.116 38.370 38.460 0.043 0.000 1.187 587 Y HN 0.059 nan 8.280 nan 0.000 0.539 588 I N 0.604 121.254 120.570 0.133 0.000 2.185 588 I HA -0.169 3.999 4.170 -0.004 0.000 0.235 588 I C 1.972 178.103 176.117 0.023 0.000 1.069 588 I CA 1.533 62.873 61.300 0.066 0.000 1.354 588 I CB -1.231 36.790 38.000 0.035 0.000 1.093 588 I HN 0.287 nan 8.210 nan 0.000 0.411 589 E N 0.775 120.974 120.200 -0.001 0.000 2.150 589 E HA -0.126 4.221 4.350 -0.004 0.000 0.193 589 E C 2.228 178.815 176.600 -0.022 0.000 0.985 589 E CA 1.099 57.489 56.400 -0.017 0.000 0.814 589 E CB -0.345 29.339 29.700 -0.027 0.000 0.752 589 E HN 0.576 nan 8.360 nan 0.000 0.466 590 G N 1.764 110.543 108.800 -0.034 0.000 2.433 590 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.216 590 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.216 590 G C 1.612 176.509 174.900 -0.006 0.000 1.186 590 G CA 0.496 45.569 45.100 -0.044 0.000 0.779 590 G HN 0.068 nan 8.290 nan 0.000 0.543 591 L N -0.064 121.179 121.223 0.033 0.000 2.017 591 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 591 L C 2.934 179.803 176.870 -0.001 0.000 1.073 591 L CA 0.583 55.451 54.840 0.047 0.000 0.745 591 L CB -0.421 41.689 42.059 0.085 0.000 0.894 591 L HN 0.172 nan 8.230 nan 0.000 0.432 592 L N -0.314 120.903 121.223 -0.010 0.000 2.189 592 L HA -0.263 4.074 4.340 -0.004 0.000 0.214 592 L C 2.549 179.406 176.870 -0.022 0.000 1.097 592 L CA 1.344 56.169 54.840 -0.024 0.000 0.764 592 L CB -0.455 41.590 42.059 -0.022 0.000 0.900 592 L HN 0.264 nan 8.230 nan 0.000 0.436 593 K N -0.442 119.947 120.400 -0.017 0.000 2.155 593 K HA -0.083 4.235 4.320 -0.004 0.000 0.203 593 K C 1.699 178.289 176.600 -0.017 0.000 1.052 593 K CA 1.444 57.720 56.287 -0.018 0.000 0.948 593 K CB 0.062 32.550 32.500 -0.019 0.000 0.728 593 K HN 0.358 nan 8.250 nan 0.000 0.448 594 V N -2.063 117.843 119.914 -0.013 0.000 3.621 594 V HA 0.139 4.256 4.120 -0.004 0.000 0.285 594 V C 0.683 176.771 176.094 -0.010 0.000 1.346 594 V CA -0.479 61.815 62.300 -0.009 0.000 1.104 594 V CB 0.026 31.848 31.823 -0.001 0.000 0.913 594 V HN -0.203 nan 8.190 nan 0.000 0.432 595 V N 2.914 122.815 119.914 -0.022 0.000 2.655 595 V HA 0.241 4.359 4.120 -0.004 0.000 0.300 595 V C 0.830 176.917 176.094 -0.012 0.000 1.044 595 V CA -0.269 62.011 62.300 -0.033 0.000 1.095 595 V CB 0.507 32.295 31.823 -0.057 0.000 0.952 595 V HN 0.494 nan 8.190 nan 0.000 0.485 596 R N 5.394 125.901 120.500 0.012 0.000 2.316 596 R HA 0.175 4.513 4.340 -0.004 0.000 0.314 596 R C -1.766 174.542 176.300 0.012 0.000 1.069 596 R CA -1.644 54.477 56.100 0.034 0.000 0.959 596 R CB 0.586 30.953 30.300 0.112 0.000 0.987 596 R HN 0.482 nan 8.270 nan 0.000 0.446 597 P HA -0.228 nan 4.420 nan 0.000 0.216 597 P C 0.772 178.073 177.300 0.001 0.000 1.150 597 P CA 1.455 64.552 63.100 -0.004 0.000 0.843 597 P CB 0.247 31.943 31.700 -0.006 0.000 0.787 598 D N -1.443 118.966 120.400 0.015 0.000 2.110 598 D HA -0.106 4.532 4.640 -0.004 0.000 0.202 598 D C 1.648 177.958 176.300 0.015 0.000 0.975 598 D CA 2.187 56.198 54.000 0.019 0.000 0.839 598 D CB -1.639 39.182 40.800 0.035 0.000 0.996 598 D HN 0.218 nan 8.370 nan 0.000 0.464 599 T N -3.155 111.418 114.554 0.032 0.000 3.065 599 T HA 0.103 4.451 4.350 -0.004 0.000 0.252 599 T C 0.698 175.386 174.700 -0.020 0.000 1.099 599 T CA -0.114 61.993 62.100 0.012 0.000 1.063 599 T CB 0.002 68.898 68.868 0.046 0.000 0.948 599 T HN -0.051 nan 8.240 nan 0.000 0.506 600 K N 0.590 120.977 120.400 -0.021 0.000 3.160 600 K HA -0.115 4.203 4.320 -0.004 0.000 0.280 600 K C -0.453 176.095 176.600 -0.087 0.000 1.154 600 K CA 0.766 57.022 56.287 -0.053 0.000 0.822 600 K CB -2.035 30.430 32.500 -0.059 0.000 1.239 600 K HN 0.580 nan 8.250 nan 0.000 0.489 601 K N 0.245 120.595 120.400 -0.084 0.000 2.208 601 K HA 0.582 4.899 4.320 -0.004 0.000 0.247 601 K C 0.183 176.653 176.600 -0.217 0.000 0.953 601 K CA -0.867 55.308 56.287 -0.186 0.000 0.837 601 K CB 2.225 34.562 32.500 -0.271 0.000 1.131 601 K HN 0.024 nan 8.250 nan 0.000 0.431 602 V N -0.858 118.887 119.914 -0.282 0.000 2.513 602 V HA 0.434 4.551 4.120 -0.004 0.000 0.299 602 V C -0.630 175.230 176.094 -0.389 0.000 1.035 602 V CA -0.686 61.495 62.300 -0.198 0.000 0.889 602 V CB 1.487 33.282 31.823 -0.048 0.000 0.988 602 V HN 0.717 nan 8.190 nan 0.000 0.440 603 H N 2.499 121.486 119.070 -0.138 0.000 2.697 603 H HA 0.387 4.941 4.556 -0.004 0.000 0.270 603 H C 0.306 175.523 175.328 -0.184 0.000 1.188 603 H CA -0.164 55.714 56.048 -0.283 0.000 1.322 603 H CB 1.641 30.956 29.762 -0.744 0.000 1.405 603 H HN 0.886 nan 8.280 nan 0.000 0.502 604 T N 2.586 117.113 114.554 -0.044 0.000 2.766 604 T HA 0.351 4.699 4.350 -0.004 0.000 0.295 604 T C 0.556 175.238 174.700 -0.030 0.000 1.024 604 T CA -0.292 61.741 62.100 -0.112 0.000 1.018 604 T CB 0.329 68.987 68.868 -0.350 0.000 1.002 604 T HN 0.424 nan 8.240 nan 0.000 0.532 605 I N 2.615 123.097 120.570 -0.146 0.000 2.447 605 I HA 0.314 4.481 4.170 -0.004 0.000 0.287 605 I C -1.022 175.018 176.117 -0.129 0.000 1.023 605 I CA -0.739 60.514 61.300 -0.077 0.000 1.083 605 I CB 1.476 39.374 38.000 -0.169 0.000 1.245 605 I HN 0.525 nan 8.210 nan 0.000 0.434 606 F N 4.929 124.956 119.950 0.128 0.000 2.413 606 F HA 0.220 4.745 4.527 -0.004 0.000 0.359 606 F C 0.944 176.784 175.800 0.066 0.000 1.122 606 F CA -0.436 57.617 58.000 0.090 0.000 1.160 606 F CB 0.258 39.309 39.000 0.085 0.000 1.146 606 F HN 0.406 nan 8.300 nan 0.000 0.514 607 N N 3.849 122.671 118.700 0.204 0.000 2.399 607 N HA -0.028 4.710 4.740 -0.004 0.000 0.259 607 N C 0.732 176.266 175.510 0.041 0.000 1.160 607 N CA 0.300 53.408 53.050 0.096 0.000 0.946 607 N CB 0.672 39.195 38.487 0.059 0.000 1.156 607 N HN 0.761 nan 8.380 nan 0.000 0.489 608 Q N 2.694 122.478 119.800 -0.027 0.000 2.403 608 Q HA 0.151 4.489 4.340 -0.004 0.000 0.203 608 Q C -0.241 175.485 176.000 -0.457 0.000 0.932 608 Q CA 0.211 55.942 55.803 -0.120 0.000 0.945 608 Q CB 0.330 29.026 28.738 -0.069 0.000 1.045 608 Q HN 0.623 nan 8.270 nan 0.000 0.511 609 A N 0.502 122.980 122.820 -0.572 0.000 3.129 609 A HA 0.335 4.652 4.320 -0.004 0.000 0.282 609 A C -0.004 177.164 177.584 -0.693 0.000 0.948 609 A CA -0.367 50.957 52.037 -1.189 0.000 1.027 609 A CB 0.171 18.793 19.000 -0.630 0.000 1.123 609 A HN 0.447 nan 8.150 nan 0.000 0.485 610 L N -0.510 120.472 121.223 -0.400 0.000 2.664 610 L HA 0.250 4.587 4.340 -0.004 0.000 0.198 610 L C 1.293 178.269 176.870 0.176 0.000 1.057 610 L CA 1.021 55.854 54.840 -0.012 0.000 0.871 610 L CB 0.423 42.491 42.059 0.015 0.000 1.364 610 L HN 0.422 nan 8.230 nan 0.000 0.483 611 T N -1.321 113.344 114.554 0.185 0.000 2.932 611 T HA -0.012 4.336 4.350 -0.004 0.000 0.312 611 T C 0.780 175.638 174.700 0.263 0.000 1.071 611 T CA -0.286 61.938 62.100 0.206 0.000 1.128 611 T CB 0.840 69.812 68.868 0.173 0.000 0.984 611 T HN 0.268 nan 8.240 nan 0.000 0.549 612 Q N 1.752 121.643 119.800 0.153 0.000 2.435 612 Q HA 0.014 4.352 4.340 -0.004 0.000 0.207 612 Q C 2.189 178.217 176.000 0.047 0.000 0.956 612 Q CA 1.433 57.291 55.803 0.092 0.000 0.917 612 Q CB -0.254 28.513 28.738 0.048 0.000 0.997 612 Q HN 1.041 nan 8.270 nan 0.000 0.497 613 T N -4.985 109.613 114.554 0.073 0.000 3.023 613 T HA 0.389 4.737 4.350 -0.004 0.000 0.253 613 T C 1.287 176.025 174.700 0.064 0.000 1.038 613 T CA 0.609 62.738 62.100 0.048 0.000 0.962 613 T CB 0.741 69.638 68.868 0.049 0.000 1.018 613 T HN 0.296 nan 8.240 nan 0.000 0.521 614 G N 1.409 110.292 108.800 0.137 0.000 2.179 614 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.220 614 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.220 614 G C 0.228 175.242 174.900 0.190 0.000 0.990 614 G CA -0.304 44.903 45.100 0.177 0.000 0.646 614 G HN 0.624 nan 8.290 nan 0.000 0.517 615 R N -0.466 120.138 120.500 0.173 0.000 2.652 615 R HA 0.683 5.020 4.340 -0.004 0.000 0.271 615 R C 0.722 177.140 176.300 0.196 0.000 1.129 615 R CA -0.239 55.971 56.100 0.184 0.000 1.200 615 R CB 0.317 30.719 30.300 0.171 0.000 1.146 615 R HN 0.251 nan 8.270 nan 0.000 0.581 616 L N -0.021 121.332 121.223 0.217 0.000 2.358 616 L HA 0.412 4.750 4.340 -0.004 0.000 0.268 616 L C 0.223 177.256 176.870 0.271 0.000 1.032 616 L CA -0.526 54.430 54.840 0.194 0.000 0.805 616 L CB 1.717 43.860 42.059 0.140 0.000 1.253 616 L HN 0.724 nan 8.230 nan 0.000 0.452 617 S N -0.575 115.275 115.700 0.252 0.000 2.634 617 S HA 0.712 5.179 4.470 -0.004 0.000 0.296 617 S C -0.783 173.964 174.600 0.244 0.000 1.104 617 S CA -0.722 57.621 58.200 0.239 0.000 0.920 617 S CB 2.005 65.300 63.200 0.159 0.000 1.111 617 S HN 0.523 nan 8.310 nan 0.000 0.493 618 S N 0.614 116.410 115.700 0.160 0.000 2.538 618 S HA 0.836 5.303 4.470 -0.004 0.000 0.288 618 S C -0.818 173.778 174.600 -0.007 0.000 1.108 618 S CA -0.248 57.962 58.200 0.016 0.000 0.971 618 S CB 1.199 64.391 63.200 -0.013 0.000 1.041 618 S HN 1.358 nan 8.310 nan 0.000 0.483 619 T N 0.403 114.919 114.554 -0.064 0.000 2.883 619 T HA 0.593 4.941 4.350 -0.004 0.000 0.301 619 T C -0.374 174.299 174.700 -0.045 0.000 1.158 619 T CA -0.714 61.367 62.100 -0.032 0.000 1.007 619 T CB 1.246 70.105 68.868 -0.015 0.000 1.186 619 T HN 0.729 nan 8.240 nan 0.000 0.499 620 E N 1.667 121.855 120.200 -0.021 0.000 2.149 620 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 620 E C -2.319 174.277 176.600 -0.006 0.000 1.384 620 E CA 0.103 56.494 56.400 -0.014 0.000 0.698 620 E CB -0.509 29.177 29.700 -0.024 0.000 1.086 620 E HN 0.548 nan 8.360 nan 0.000 0.338 621 P HA 0.158 nan 4.420 nan 0.000 0.287 621 P C -0.884 176.430 177.300 0.023 0.000 1.292 621 P CA -0.759 62.359 63.100 0.031 0.000 0.879 621 P CB 0.895 32.647 31.700 0.088 0.000 1.214 622 N N 1.190 119.921 118.700 0.052 0.000 2.406 622 N HA 0.117 4.855 4.740 -0.004 0.000 0.251 622 N C 0.228 175.812 175.510 0.123 0.000 1.069 622 N CA -0.028 53.061 53.050 0.066 0.000 0.947 622 N CB -0.496 38.042 38.487 0.085 0.000 1.111 622 N HN 0.315 nan 8.380 nan 0.000 0.497 623 L N 2.725 124.003 121.223 0.091 0.000 2.741 623 L HA 0.203 4.541 4.340 -0.004 0.000 0.237 623 L C 1.067 178.050 176.870 0.187 0.000 1.178 623 L CA 0.118 55.045 54.840 0.146 0.000 0.973 623 L CB 0.102 42.216 42.059 0.091 0.000 1.255 623 L HN 0.510 nan 8.230 nan 0.000 0.498 624 Q N 0.675 120.573 119.800 0.163 0.000 2.219 624 Q HA 0.096 4.434 4.340 -0.004 0.000 0.209 624 Q C 0.356 176.458 176.000 0.170 0.000 0.854 624 Q CA -0.013 55.875 55.803 0.142 0.000 0.960 624 Q CB 0.480 29.266 28.738 0.079 0.000 1.116 624 Q HN 0.443 nan 8.270 nan 0.000 0.500 625 N N -0.383 118.421 118.700 0.173 0.000 2.466 625 N HA 0.067 4.804 4.740 -0.004 0.000 0.272 625 N C -0.599 174.971 175.510 0.099 0.000 1.455 625 N CA -0.233 52.913 53.050 0.160 0.000 0.875 625 N CB 0.338 38.949 38.487 0.206 0.000 1.372 625 N HN -0.066 nan 8.380 nan 0.000 0.492 626 I N 1.713 122.268 120.570 -0.025 0.000 2.533 626 I HA 0.247 4.415 4.170 -0.004 0.000 0.284 626 I C -1.784 174.082 176.117 -0.418 0.000 1.109 626 I CA -1.803 59.326 61.300 -0.285 0.000 1.412 626 I CB -0.092 37.655 38.000 -0.422 0.000 1.396 626 I HN -0.068 nan 8.210 nan 0.000 0.543 627 P HA 0.061 nan 4.420 nan 0.000 0.266 627 P C 0.642 177.754 177.300 -0.313 0.000 1.180 627 P CA 0.517 63.378 63.100 -0.400 0.000 0.765 627 P CB 1.059 32.487 31.700 -0.452 0.000 0.806 628 I N 0.895 121.338 120.570 -0.211 0.000 5.347 628 I HA 0.056 4.224 4.170 -0.004 0.000 0.346 628 I C 1.669 177.715 176.117 -0.118 0.000 1.177 628 I CA -0.026 61.161 61.300 -0.189 0.000 1.553 628 I CB 0.287 38.157 38.000 -0.217 0.000 1.757 628 I HN 0.094 nan 8.210 nan 0.000 0.603 629 R N 0.716 121.164 120.500 -0.086 0.000 2.081 629 R HA 0.015 4.352 4.340 -0.004 0.000 0.235 629 R C -0.075 176.199 176.300 -0.042 0.000 1.131 629 R CA 1.057 57.125 56.100 -0.053 0.000 0.960 629 R CB -0.054 30.225 30.300 -0.035 0.000 0.856 629 R HN 0.094 nan 8.270 nan 0.000 0.436 630 L N 0.762 121.960 121.223 -0.042 0.000 2.307 630 L HA 0.095 4.433 4.340 -0.004 0.000 0.282 630 L C 1.121 177.979 176.870 -0.020 0.000 1.051 630 L CA 0.119 54.945 54.840 -0.023 0.000 0.804 630 L CB 1.566 43.618 42.059 -0.012 0.000 1.197 630 L HN -0.085 nan 8.230 nan 0.000 0.431 631 E N 1.687 121.886 120.200 -0.001 0.000 2.085 631 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 631 E C 1.436 178.048 176.600 0.021 0.000 0.994 631 E CA 1.770 58.185 56.400 0.025 0.000 0.801 631 E CB 0.337 30.055 29.700 0.029 0.000 0.743 631 E HN 0.668 nan 8.360 nan 0.000 0.453 632 E N -0.715 119.490 120.200 0.007 0.000 2.058 632 E HA -0.107 4.240 4.350 -0.004 0.000 0.194 632 E C 2.060 178.646 176.600 -0.024 0.000 0.997 632 E CA 1.460 57.860 56.400 -0.000 0.000 0.801 632 E CB -0.723 28.990 29.700 0.022 0.000 0.746 632 E HN 0.417 nan 8.360 nan 0.000 0.450 633 G N 0.360 109.137 108.800 -0.039 0.000 2.408 633 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.215 633 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.215 633 G C 1.529 176.360 174.900 -0.114 0.000 1.156 633 G CA 0.488 45.533 45.100 -0.092 0.000 0.793 633 G HN 0.124 nan 8.290 nan 0.000 0.535 634 R N 0.280 120.740 120.500 -0.067 0.000 2.139 634 R HA -0.110 4.227 4.340 -0.004 0.000 0.243 634 R C 2.316 178.659 176.300 0.072 0.000 1.145 634 R CA 1.504 57.589 56.100 -0.024 0.000 0.976 634 R CB -0.134 30.193 30.300 0.044 0.000 0.866 634 R HN 0.141 nan 8.270 nan 0.000 0.449 635 K N 0.417 120.811 120.400 -0.010 0.000 2.211 635 K HA -0.093 4.224 4.320 -0.004 0.000 0.204 635 K C 1.707 178.241 176.600 -0.109 0.000 1.047 635 K CA 0.927 57.107 56.287 -0.179 0.000 0.935 635 K CB -0.128 32.271 32.500 -0.168 0.000 0.728 635 K HN 0.188 nan 8.250 nan 0.000 0.452 636 I N 0.775 121.316 120.570 -0.049 0.000 2.248 636 I HA -0.314 3.853 4.170 -0.004 0.000 0.248 636 I C 1.721 177.930 176.117 0.153 0.000 1.107 636 I CA 1.519 62.834 61.300 0.026 0.000 1.373 636 I CB -0.782 37.207 38.000 -0.019 0.000 1.055 636 I HN 0.234 nan 8.210 nan 0.000 0.418 637 R N 0.484 121.033 120.500 0.081 0.000 2.241 637 R HA -0.160 4.178 4.340 -0.004 0.000 0.224 637 R C 2.015 178.531 176.300 0.361 0.000 1.101 637 R CA 0.682 56.890 56.100 0.180 0.000 0.995 637 R CB -0.243 29.940 30.300 -0.197 0.000 0.870 637 R HN 0.580 nan 8.270 nan 0.000 0.463 638 Q N -0.149 119.755 119.800 0.173 0.000 2.364 638 Q HA -0.030 4.307 4.340 -0.004 0.000 0.207 638 Q C 1.785 177.867 176.000 0.137 0.000 0.970 638 Q CA 1.101 56.968 55.803 0.108 0.000 0.888 638 Q CB 0.129 28.786 28.738 -0.134 0.000 0.951 638 Q HN 0.342 nan 8.270 nan 0.000 0.469 639 A N 0.113 123.028 122.820 0.157 0.000 2.169 639 A HA 0.046 4.364 4.320 -0.004 0.000 0.212 639 A C 0.131 177.684 177.584 -0.051 0.000 1.153 639 A CA 0.114 52.162 52.037 0.018 0.000 0.756 639 A CB 0.092 19.045 19.000 -0.078 0.000 0.813 639 A HN 0.150 nan 8.150 nan 0.000 0.471 640 F N 0.620 120.682 119.950 0.187 0.000 2.371 640 F HA 0.454 4.979 4.527 -0.004 0.000 0.363 640 F C 0.369 176.277 175.800 0.179 0.000 1.122 640 F CA -0.687 57.441 58.000 0.213 0.000 1.129 640 F CB 1.294 40.537 39.000 0.404 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.701 121.733 119.914 0.197 0.000 3.113 641 V HA 0.765 4.883 4.120 -0.004 0.000 0.316 641 V C -2.833 173.332 176.094 0.119 0.000 1.125 641 V CA -3.260 59.132 62.300 0.154 0.000 1.026 641 V CB 1.871 33.747 31.823 0.087 0.000 1.080 641 V HN 0.323 nan 8.190 nan 0.000 0.444 642 P HA 0.217 nan 4.420 nan 0.000 0.272 642 P C 0.688 177.995 177.300 0.011 0.000 1.223 642 P CA 0.236 63.409 63.100 0.123 0.000 0.784 642 P CB 0.772 32.599 31.700 0.211 0.000 0.923 643 S N -0.232 115.428 115.700 -0.067 0.000 2.562 643 S HA 0.052 4.520 4.470 -0.004 0.000 0.221 643 S C 0.390 174.794 174.600 -0.328 0.000 0.975 643 S CA 0.417 58.509 58.200 -0.179 0.000 0.918 643 S CB -0.388 62.704 63.200 -0.180 0.000 0.772 643 S HN 0.465 nan 8.310 nan 0.000 0.531 644 E N 0.597 120.518 120.200 -0.465 0.000 2.416 644 E HA 0.469 4.817 4.350 -0.004 0.000 0.273 644 E C -1.152 175.286 176.600 -0.270 0.000 0.935 644 E CA -0.809 55.248 56.400 -0.572 0.000 0.784 644 E CB 2.084 31.018 29.700 -1.277 0.000 1.301 644 E HN 0.104 nan 8.360 nan 0.000 0.454 645 S N 1.730 117.343 115.700 -0.145 0.000 2.549 645 S HA 0.031 4.498 4.470 -0.004 0.000 0.283 645 S C -0.174 174.523 174.600 0.162 0.000 1.320 645 S CA -0.003 58.205 58.200 0.013 0.000 1.058 645 S CB 0.127 63.333 63.200 0.010 0.000 0.882 645 S HN 0.641 nan 8.310 nan 0.000 0.498 646 D N -0.367 120.143 120.400 0.183 0.000 2.981 646 D HA -0.133 4.504 4.640 -0.004 0.000 0.223 646 D C -0.945 175.562 176.300 0.345 0.000 1.151 646 D CA 1.000 55.133 54.000 0.223 0.000 0.827 646 D CB -1.069 39.840 40.800 0.181 0.000 1.101 646 D HN 0.510 nan 8.370 nan 0.000 0.426 647 W N 0.074 121.377 121.300 0.005 0.000 2.655 647 W HA 0.733 5.390 4.660 -0.004 0.000 0.358 647 W C 0.477 177.009 176.519 0.022 0.000 1.100 647 W CA -0.455 56.885 57.345 -0.008 0.000 1.195 647 W CB 0.802 30.248 29.460 -0.024 0.000 1.403 647 W HN -0.177 nan 8.180 nan 0.000 0.589 648 L N 3.000 124.337 121.223 0.191 0.000 2.376 648 L HA 0.473 4.811 4.340 -0.004 0.000 0.258 648 L C -0.612 176.370 176.870 0.186 0.000 1.013 648 L CA -1.327 53.623 54.840 0.183 0.000 0.822 648 L CB 1.778 43.932 42.059 0.158 0.000 1.388 648 L HN 0.011 nan 8.230 nan 0.000 0.413 649 I N 1.646 122.347 120.570 0.218 0.000 2.395 649 I HA 0.243 4.411 4.170 -0.004 0.000 0.289 649 I C -0.571 175.706 176.117 0.266 0.000 1.023 649 I CA 0.106 61.525 61.300 0.198 0.000 1.350 649 I CB 0.856 38.968 38.000 0.186 0.000 1.409 649 I HN 0.336 nan 8.210 nan 0.000 0.507 650 F N 5.788 125.782 119.950 0.072 0.000 2.507 650 F HA 0.712 5.236 4.527 -0.004 0.000 0.328 650 F C -0.456 175.392 175.800 0.079 0.000 1.136 650 F CA -0.648 57.417 58.000 0.108 0.000 0.930 650 F CB 1.488 40.490 39.000 0.002 0.000 1.166 650 F HN 0.493 nan 8.300 nan 0.000 0.436 651 A N 4.630 127.371 122.820 -0.133 0.000 2.343 651 A HA 0.914 5.231 4.320 -0.004 0.000 0.316 651 A C -1.461 176.072 177.584 -0.085 0.000 1.104 651 A CA -0.302 51.742 52.037 0.010 0.000 0.768 651 A CB 0.966 20.044 19.000 0.131 0.000 1.213 651 A HN 1.247 nan 8.150 nan 0.000 0.456 652 A N 3.091 125.945 122.820 0.057 0.000 2.343 652 A HA 0.759 5.076 4.320 -0.004 0.000 0.308 652 A C -1.102 176.478 177.584 -0.007 0.000 1.092 652 A CA -0.534 51.531 52.037 0.046 0.000 0.751 652 A CB 0.920 20.010 19.000 0.149 0.000 1.203 652 A HN 0.898 nan 8.150 nan 0.000 0.452 653 D N 1.344 121.729 120.400 -0.025 0.000 2.619 653 D HA 0.411 5.048 4.640 -0.004 0.000 0.241 653 D C -1.262 175.013 176.300 -0.042 0.000 1.087 653 D CA -0.365 53.628 54.000 -0.012 0.000 0.851 653 D CB 0.892 41.741 40.800 0.081 0.000 1.474 653 D HN 0.331 nan 8.370 nan 0.000 0.478 654 Y N 0.433 120.764 120.300 0.052 0.000 2.411 654 Y HA 0.196 4.744 4.550 -0.004 0.000 0.333 654 Y C 1.322 177.233 175.900 0.019 0.000 1.186 654 Y CA 0.132 58.245 58.100 0.022 0.000 1.381 654 Y CB 1.177 39.640 38.460 0.005 0.000 1.273 654 Y HN 0.303 nan 8.280 nan 0.000 0.546 655 S N 4.283 120.085 115.700 0.169 0.000 2.410 655 S HA 0.157 4.625 4.470 -0.004 0.000 0.304 655 S C -0.416 174.210 174.600 0.043 0.000 1.095 655 S CA -0.669 57.589 58.200 0.096 0.000 1.089 655 S CB -0.031 63.211 63.200 0.070 0.000 0.968 655 S HN 0.713 nan 8.310 nan 0.000 0.480 656 Q N 2.720 122.544 119.800 0.040 0.000 2.453 656 Q HA -0.222 4.115 4.340 -0.004 0.000 0.294 656 Q C 0.676 176.584 176.000 -0.154 0.000 1.295 656 Q CA 0.747 56.531 55.803 -0.031 0.000 0.853 656 Q CB -2.195 26.551 28.738 0.013 0.000 1.193 656 Q HN 0.917 nan 8.270 nan 0.000 0.461 657 I N -0.608 119.903 120.570 -0.099 0.000 2.286 657 I HA -0.283 3.884 4.170 -0.004 0.000 0.248 657 I C 2.015 178.005 176.117 -0.212 0.000 1.115 657 I CA 1.625 62.796 61.300 -0.214 0.000 1.392 657 I CB 0.224 38.057 38.000 -0.278 0.000 1.065 657 I HN 0.340 nan 8.210 nan 0.000 0.418 658 E N 0.522 120.652 120.200 -0.118 0.000 2.072 658 E HA -0.216 4.132 4.350 -0.004 0.000 0.191 658 E C 2.264 178.796 176.600 -0.114 0.000 0.985 658 E CA 1.279 57.626 56.400 -0.088 0.000 0.801 658 E CB -0.152 29.540 29.700 -0.012 0.000 0.750 658 E HN 0.531 nan 8.360 nan 0.000 0.452 659 L N 0.493 121.646 121.223 -0.117 0.000 2.141 659 L HA -0.122 4.215 4.340 -0.004 0.000 0.209 659 L C 2.542 179.324 176.870 -0.147 0.000 1.094 659 L CA 0.877 55.691 54.840 -0.043 0.000 0.763 659 L CB -0.200 41.939 42.059 0.133 0.000 0.908 659 L HN 0.032 nan 8.230 nan 0.000 0.437 660 R N -0.815 119.361 120.500 -0.539 0.000 2.075 660 R HA -0.106 4.231 4.340 -0.004 0.000 0.232 660 R C 2.251 178.379 176.300 -0.287 0.000 1.126 660 R CA 0.998 56.666 56.100 -0.719 0.000 0.963 660 R CB -0.377 29.437 30.300 -0.810 0.000 0.858 660 R HN 0.141 nan 8.270 nan 0.000 0.435 661 V N 1.375 121.150 119.914 -0.232 0.000 2.427 661 V HA -0.215 3.902 4.120 -0.004 0.000 0.248 661 V C 2.138 178.175 176.094 -0.094 0.000 1.051 661 V CA 1.419 63.631 62.300 -0.146 0.000 1.048 661 V CB -0.383 31.348 31.823 -0.153 0.000 0.666 661 V HN 0.247 nan 8.190 nan 0.000 0.456 662 L N 1.050 122.203 121.223 -0.117 0.000 2.017 662 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 662 L C 2.454 179.261 176.870 -0.105 0.000 1.073 662 L CA 2.461 57.211 54.840 -0.150 0.000 0.745 662 L CB -1.074 40.934 42.059 -0.085 0.000 0.894 662 L HN 0.215 nan 8.230 nan 0.000 0.432 663 A N -1.174 121.644 122.820 -0.003 0.000 1.908 663 A HA -0.328 3.990 4.320 -0.004 0.000 0.218 663 A C 2.304 179.903 177.584 0.024 0.000 1.181 663 A CA 1.965 54.040 52.037 0.063 0.000 0.627 663 A CB -1.141 17.983 19.000 0.206 0.000 0.818 663 A HN 0.776 nan 8.150 nan 0.000 0.445 664 H N -0.210 118.813 119.070 -0.079 0.000 2.293 664 H HA -0.035 4.519 4.556 -0.004 0.000 0.300 664 H C 1.757 177.026 175.328 -0.098 0.000 1.082 664 H CA 2.121 58.120 56.048 -0.081 0.000 1.308 664 H CB -0.246 29.453 29.762 -0.105 0.000 1.375 664 H HN 0.409 nan 8.280 nan 0.000 0.495 665 I N 0.167 120.636 120.570 -0.168 0.000 2.252 665 I HA -0.190 3.977 4.170 -0.004 0.000 0.245 665 I C 2.581 178.531 176.117 -0.277 0.000 1.102 665 I CA 1.075 62.215 61.300 -0.266 0.000 1.385 665 I CB -0.410 37.406 38.000 -0.307 0.000 1.064 665 I HN 0.453 nan 8.210 nan 0.000 0.414 666 A N -0.371 122.282 122.820 -0.279 0.000 2.072 666 A HA -0.080 4.238 4.320 -0.004 0.000 0.216 666 A C 1.101 178.665 177.584 -0.032 0.000 1.156 666 A CA 0.369 52.343 52.037 -0.106 0.000 0.701 666 A CB -0.253 18.722 19.000 -0.041 0.000 0.816 666 A HN 0.508 nan 8.150 nan 0.000 0.458 667 E N 0.315 120.470 120.200 -0.075 0.000 2.389 667 E HA -0.176 4.172 4.350 -0.004 0.000 0.243 667 E C -0.704 175.904 176.600 0.014 0.000 1.154 667 E CA 0.601 56.973 56.400 -0.048 0.000 0.723 667 E CB -1.351 28.311 29.700 -0.063 0.000 1.261 667 E HN 0.719 nan 8.360 nan 0.000 0.390 668 D N 0.561 120.990 120.400 0.049 0.000 2.325 668 D HA 0.000 4.638 4.640 -0.004 0.000 0.251 668 D C 0.787 177.140 176.300 0.088 0.000 1.196 668 D CA -0.203 53.854 54.000 0.096 0.000 0.866 668 D CB 0.780 41.677 40.800 0.161 0.000 1.101 668 D HN 0.029 nan 8.370 nan 0.000 0.476 669 D N 3.337 123.774 120.400 0.061 0.000 2.104 669 D HA -0.199 4.439 4.640 -0.004 0.000 0.194 669 D C 1.497 177.825 176.300 0.048 0.000 0.994 669 D CA 0.980 55.004 54.000 0.041 0.000 0.830 669 D CB 0.035 40.843 40.800 0.014 0.000 0.959 669 D HN 0.479 nan 8.370 nan 0.000 0.452 670 N N 0.312 119.045 118.700 0.053 0.000 2.084 670 N HA -0.128 4.610 4.740 -0.004 0.000 0.190 670 N C 1.695 177.293 175.510 0.146 0.000 1.030 670 N CA 0.538 53.612 53.050 0.040 0.000 0.849 670 N CB -0.346 38.074 38.487 -0.111 0.000 1.012 670 N HN 0.055 nan 8.380 nan 0.000 0.423 671 L N 0.255 121.631 121.223 0.254 0.000 2.141 671 L HA 0.105 4.443 4.340 -0.004 0.000 0.209 671 L C 2.125 179.058 176.870 0.105 0.000 1.094 671 L CA 1.324 56.242 54.840 0.131 0.000 0.763 671 L CB -0.416 41.679 42.059 0.061 0.000 0.908 671 L HN 0.265 nan 8.230 nan 0.000 0.437 672 M N -1.180 118.498 119.600 0.131 0.000 2.132 672 M HA -0.175 4.303 4.480 -0.004 0.000 0.263 672 M C 2.137 178.502 176.300 0.109 0.000 1.065 672 M CA 1.665 57.055 55.300 0.149 0.000 1.122 672 M CB -0.316 32.343 32.600 0.098 0.000 1.365 672 M HN 0.214 nan 8.290 nan 0.000 0.411 673 E N 0.984 121.217 120.200 0.055 0.000 2.077 673 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 673 E C 1.810 178.406 176.600 -0.007 0.000 0.989 673 E CA 1.876 58.291 56.400 0.024 0.000 0.800 673 E CB -0.168 29.534 29.700 0.003 0.000 0.746 673 E HN 0.386 nan 8.360 nan 0.000 0.452 674 A N -0.282 122.501 122.820 -0.063 0.000 1.883 674 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 674 A C 2.028 179.480 177.584 -0.219 0.000 1.186 674 A CA 1.622 53.545 52.037 -0.190 0.000 0.624 674 A CB -0.922 17.880 19.000 -0.330 0.000 0.822 674 A HN 0.378 nan 8.150 nan 0.000 0.444 675 F N -0.539 119.405 119.950 -0.010 0.000 2.367 675 F HA 0.065 4.590 4.527 -0.004 0.000 0.298 675 F C 2.412 178.207 175.800 -0.008 0.000 1.094 675 F CA 0.944 58.933 58.000 -0.019 0.000 1.409 675 F CB -0.290 38.695 39.000 -0.025 0.000 1.064 675 F HN 0.098 nan 8.300 nan 0.000 0.528 676 R N -0.137 120.457 120.500 0.156 0.000 2.148 676 R HA -0.029 4.308 4.340 -0.004 0.000 0.227 676 R C 1.724 178.060 176.300 0.060 0.000 1.103 676 R CA 0.831 56.988 56.100 0.094 0.000 0.983 676 R CB -0.122 30.218 30.300 0.067 0.000 0.874 676 R HN 0.208 nan 8.270 nan 0.000 0.451 677 R N 0.149 120.671 120.500 0.037 0.000 2.334 677 R HA -0.002 4.336 4.340 -0.004 0.000 0.216 677 R C -0.191 176.121 176.300 0.019 0.000 0.905 677 R CA 0.082 56.190 56.100 0.014 0.000 1.064 677 R CB 0.215 30.507 30.300 -0.013 0.000 1.046 677 R HN 0.034 nan 8.270 nan 0.000 0.508 678 D N 0.808 121.240 120.400 0.053 0.000 2.708 678 D HA -0.171 4.466 4.640 -0.004 0.000 0.236 678 D C -0.969 175.341 176.300 0.015 0.000 1.146 678 D CA 0.416 54.460 54.000 0.073 0.000 0.662 678 D CB -0.697 40.140 40.800 0.062 0.000 1.059 678 D HN -0.035 nan 8.370 nan 0.000 0.428 679 L N 1.016 122.210 121.223 -0.049 0.000 2.464 679 L HA 0.222 4.560 4.340 -0.004 0.000 0.264 679 L C 0.990 177.797 176.870 -0.105 0.000 1.199 679 L CA 0.155 54.943 54.840 -0.087 0.000 0.818 679 L CB 0.633 42.612 42.059 -0.134 0.000 1.102 679 L HN 0.136 nan 8.230 nan 0.000 0.473 680 D N 1.981 122.333 120.400 -0.079 0.000 2.348 680 D HA -0.072 4.566 4.640 -0.004 0.000 0.259 680 D C 1.262 177.469 176.300 -0.156 0.000 1.296 680 D CA -0.153 53.799 54.000 -0.081 0.000 0.931 680 D CB 0.571 41.354 40.800 -0.028 0.000 1.067 680 D HN 0.444 nan 8.370 nan 0.000 0.503 681 I N 5.426 125.830 120.570 -0.277 0.000 2.248 681 I HA -0.291 3.877 4.170 -0.004 0.000 0.248 681 I C 1.796 177.736 176.117 -0.295 0.000 1.107 681 I CA 1.599 62.661 61.300 -0.396 0.000 1.373 681 I CB -0.251 37.445 38.000 -0.506 0.000 1.055 681 I HN 0.510 nan 8.210 nan 0.000 0.418 682 H N -0.808 118.218 119.070 -0.074 0.000 2.395 682 H HA 0.010 4.564 4.556 -0.004 0.000 0.299 682 H C 2.219 177.534 175.328 -0.022 0.000 1.070 682 H CA 1.740 57.757 56.048 -0.052 0.000 1.356 682 H CB -0.848 28.893 29.762 -0.035 0.000 1.401 682 H HN 0.298 nan 8.280 nan 0.000 0.524 683 T N 1.109 115.709 114.554 0.077 0.000 2.777 683 T HA -0.118 4.229 4.350 -0.004 0.000 0.266 683 T C 2.112 176.825 174.700 0.021 0.000 1.040 683 T CA 1.590 63.720 62.100 0.050 0.000 1.141 683 T CB 0.114 68.998 68.868 0.026 0.000 0.868 683 T HN 0.177 nan 8.240 nan 0.000 0.444 684 K N 1.328 121.715 120.400 -0.020 0.000 2.057 684 K HA -0.053 4.264 4.320 -0.004 0.000 0.207 684 K C 2.187 178.795 176.600 0.013 0.000 1.049 684 K CA 1.707 57.977 56.287 -0.029 0.000 0.931 684 K CB -0.937 31.514 32.500 -0.082 0.000 0.714 684 K HN 0.200 nan 8.250 nan 0.000 0.440 685 T N 0.388 114.966 114.554 0.040 0.000 2.821 685 T HA -0.044 4.304 4.350 -0.004 0.000 0.267 685 T C 1.793 176.474 174.700 -0.032 0.000 1.046 685 T CA 1.268 63.425 62.100 0.094 0.000 1.139 685 T CB -0.450 68.486 68.868 0.112 0.000 0.871 685 T HN 0.400 nan 8.240 nan 0.000 0.454 686 A N 1.470 124.287 122.820 -0.006 0.000 1.877 686 A HA -0.047 4.270 4.320 -0.004 0.000 0.216 686 A C 2.331 179.937 177.584 0.037 0.000 1.186 686 A CA 1.476 53.529 52.037 0.027 0.000 0.620 686 A CB -0.701 18.422 19.000 0.205 0.000 0.822 686 A HN 0.438 nan 8.150 nan 0.000 0.443 687 M N -0.464 119.153 119.600 0.029 0.000 2.106 687 M HA -0.200 4.277 4.480 -0.004 0.000 0.259 687 M C 1.569 177.839 176.300 -0.050 0.000 1.068 687 M CA 1.874 57.180 55.300 0.011 0.000 1.100 687 M CB -0.547 32.045 32.600 -0.012 0.000 1.351 687 M HN 0.359 nan 8.290 nan 0.000 0.404 688 D N 0.475 120.804 120.400 -0.118 0.000 2.091 688 D HA -0.078 4.560 4.640 -0.004 0.000 0.199 688 D C 1.885 178.045 176.300 -0.233 0.000 0.980 688 D CA 1.465 55.344 54.000 -0.203 0.000 0.831 688 D CB -0.430 40.171 40.800 -0.332 0.000 0.987 688 D HN 0.531 nan 8.370 nan 0.000 0.460 689 I N -2.390 117.980 120.570 -0.332 0.000 2.614 689 I HA -0.113 4.055 4.170 -0.004 0.000 0.258 689 I C 1.193 177.034 176.117 -0.460 0.000 1.189 689 I CA 1.174 62.205 61.300 -0.449 0.000 1.462 689 I CB -0.303 37.317 38.000 -0.634 0.000 1.092 689 I HN -0.226 nan 8.210 nan 0.000 0.442 690 F N 1.449 121.354 119.950 -0.075 0.000 2.695 690 F HA 0.304 4.828 4.527 -0.004 0.000 0.303 690 F C 0.664 176.440 175.800 -0.040 0.000 1.091 690 F CA -0.741 57.224 58.000 -0.059 0.000 1.300 690 F CB -0.547 38.407 39.000 -0.076 0.000 1.071 690 F HN 0.138 nan 8.300 nan 0.000 0.578 691 Q N 0.593 120.430 119.800 0.062 0.000 2.459 691 Q HA -0.111 4.226 4.340 -0.004 0.000 0.322 691 Q C -0.682 175.342 176.000 0.040 0.000 1.427 691 Q CA 0.497 56.314 55.803 0.024 0.000 0.861 691 Q CB -1.895 26.855 28.738 0.021 0.000 1.137 691 Q HN 0.310 nan 8.270 nan 0.000 0.394 692 V N -3.486 116.455 119.914 0.044 0.000 3.160 692 V HA 0.881 4.998 4.120 -0.004 0.000 0.310 692 V C 0.369 176.472 176.094 0.015 0.000 1.181 692 V CA -0.493 61.828 62.300 0.034 0.000 1.047 692 V CB 2.224 34.078 31.823 0.051 0.000 1.068 692 V HN 0.380 nan 8.190 nan 0.000 0.441 693 S N -0.353 115.351 115.700 0.007 0.000 2.632 693 S HA 0.289 4.757 4.470 -0.004 0.000 0.267 693 S C 0.966 175.568 174.600 0.004 0.000 1.276 693 S CA 0.503 58.703 58.200 -0.001 0.000 0.998 693 S CB 1.097 64.294 63.200 -0.005 0.000 0.953 693 S HN 1.137 nan 8.310 nan 0.000 0.547 694 E N 0.637 120.836 120.200 -0.002 0.000 2.130 694 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 694 E C 0.735 177.337 176.600 0.004 0.000 0.998 694 E CA 1.831 58.231 56.400 0.001 0.000 0.806 694 E CB -0.305 29.392 29.700 -0.005 0.000 0.738 694 E HN 0.756 nan 8.360 nan 0.000 0.459 695 D N 0.317 120.717 120.400 0.000 0.000 2.178 695 D HA -0.114 4.523 4.640 -0.004 0.000 0.202 695 D C 1.069 177.369 176.300 -0.000 0.000 0.974 695 D CA 1.002 55.001 54.000 -0.001 0.000 0.841 695 D CB 0.027 40.825 40.800 -0.003 0.000 0.953 695 D HN 0.363 nan 8.370 nan 0.000 0.478 696 E N -0.275 119.926 120.200 0.002 0.000 2.489 696 E HA 0.062 4.410 4.350 -0.004 0.000 0.193 696 E C -0.197 176.405 176.600 0.003 0.000 1.057 696 E CA -0.097 56.303 56.400 0.001 0.000 0.866 696 E CB 0.834 30.535 29.700 0.003 0.000 0.916 696 E HN 0.018 nan 8.360 nan 0.000 0.500 697 V N 3.018 122.940 119.914 0.013 0.000 2.405 697 V HA 0.025 4.142 4.120 -0.004 0.000 0.264 697 V C 0.755 176.852 176.094 0.004 0.000 1.048 697 V CA -0.193 62.120 62.300 0.022 0.000 0.966 697 V CB 0.441 32.290 31.823 0.043 0.000 1.015 697 V HN 0.225 nan 8.190 nan 0.000 0.477 698 T N 3.561 118.104 114.554 -0.019 0.000 2.874 698 T HA 0.344 4.691 4.350 -0.004 0.000 0.281 698 T C -1.672 173.018 174.700 -0.015 0.000 0.994 698 T CA -1.831 60.254 62.100 -0.026 0.000 1.015 698 T CB 1.501 70.339 68.868 -0.051 0.000 1.028 698 T HN 0.361 nan 8.240 nan 0.000 0.523 699 P HA -0.051 nan 4.420 nan 0.000 0.216 699 P C 1.396 178.693 177.300 -0.005 0.000 1.150 699 P CA 0.854 63.952 63.100 -0.002 0.000 0.837 699 P CB -0.028 31.670 31.700 -0.003 0.000 0.786 700 N N -1.335 117.351 118.700 -0.023 0.000 2.244 700 N HA -0.080 4.657 4.740 -0.004 0.000 0.183 700 N C 1.613 177.098 175.510 -0.041 0.000 1.016 700 N CA 1.136 54.169 53.050 -0.028 0.000 0.866 700 N CB -0.521 37.940 38.487 -0.043 0.000 0.980 700 N HN 0.026 nan 8.380 nan 0.000 0.430 701 M N -0.461 119.092 119.600 -0.077 0.000 2.132 701 M HA -0.088 4.389 4.480 -0.004 0.000 0.263 701 M C 2.292 178.662 176.300 0.117 0.000 1.065 701 M CA 1.161 56.414 55.300 -0.079 0.000 1.122 701 M CB -0.172 32.353 32.600 -0.124 0.000 1.365 701 M HN 0.128 nan 8.290 nan 0.000 0.411 702 R N 0.492 121.038 120.500 0.076 0.000 2.081 702 R HA -0.171 4.166 4.340 -0.004 0.000 0.235 702 R C 2.311 178.641 176.300 0.050 0.000 1.131 702 R CA 1.678 57.829 56.100 0.084 0.000 0.960 702 R CB -0.218 30.121 30.300 0.065 0.000 0.856 702 R HN 0.257 nan 8.270 nan 0.000 0.436 703 R N 0.423 120.943 120.500 0.033 0.000 2.083 703 R HA -0.187 4.150 4.340 -0.004 0.000 0.237 703 R C 2.171 178.494 176.300 0.039 0.000 1.137 703 R CA 2.155 58.267 56.100 0.020 0.000 0.951 703 R CB -0.139 30.177 30.300 0.026 0.000 0.851 703 R HN 0.418 nan 8.270 nan 0.000 0.434 704 Q N -0.566 119.280 119.800 0.077 0.000 2.119 704 Q HA -0.079 4.258 4.340 -0.004 0.000 0.201 704 Q C 2.129 178.167 176.000 0.063 0.000 0.972 704 Q CA 1.333 57.203 55.803 0.112 0.000 0.847 704 Q CB -0.024 28.807 28.738 0.155 0.000 0.903 704 Q HN 0.460 nan 8.270 nan 0.000 0.433 705 A N 1.627 124.487 122.820 0.066 0.000 1.969 705 A HA -0.202 4.115 4.320 -0.004 0.000 0.218 705 A C 2.024 179.604 177.584 -0.006 0.000 1.169 705 A CA 1.482 53.517 52.037 -0.004 0.000 0.635 705 A CB -0.352 18.671 19.000 0.038 0.000 0.810 705 A HN 0.211 nan 8.150 nan 0.000 0.445 706 K N -0.171 120.186 120.400 -0.071 0.000 2.057 706 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 706 K C 2.105 178.651 176.600 -0.090 0.000 1.049 706 K CA 1.223 57.313 56.287 -0.328 0.000 0.931 706 K CB -0.331 31.866 32.500 -0.505 0.000 0.714 706 K HN 0.339 nan 8.250 nan 0.000 0.440 707 A N 0.611 123.456 122.820 0.043 0.000 1.972 707 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 707 A C 2.182 179.814 177.584 0.080 0.000 1.169 707 A CA 1.444 53.563 52.037 0.137 0.000 0.635 707 A CB -0.477 18.599 19.000 0.127 0.000 0.810 707 A HN 0.183 nan 8.150 nan 0.000 0.446 708 V N 0.873 120.793 119.914 0.011 0.000 2.358 708 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 708 V C 2.293 178.265 176.094 -0.204 0.000 1.047 708 V CA 2.014 64.268 62.300 -0.076 0.000 1.035 708 V CB -0.907 30.858 31.823 -0.097 0.000 0.658 708 V HN 0.543 nan 8.190 nan 0.000 0.452 709 N N -0.066 118.524 118.700 -0.183 0.000 2.120 709 N HA -0.133 4.604 4.740 -0.004 0.000 0.188 709 N C 1.676 176.980 175.510 -0.344 0.000 1.024 709 N CA 1.489 54.376 53.050 -0.273 0.000 0.852 709 N CB -0.406 37.983 38.487 -0.164 0.000 1.003 709 N HN 0.428 nan 8.380 nan 0.000 0.424 710 F N 0.900 120.708 119.950 -0.237 0.000 2.186 710 F HA 0.015 4.540 4.527 -0.004 0.000 0.299 710 F C 2.495 177.963 175.800 -0.554 0.000 1.090 710 F CA 1.024 58.737 58.000 -0.478 0.000 1.307 710 F CB -0.886 37.864 39.000 -0.417 0.000 1.019 710 F HN 0.067 nan 8.300 nan 0.000 0.489 711 G N 0.074 108.825 108.800 -0.081 0.000 2.422 711 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.218 711 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.218 711 G C 1.727 176.602 174.900 -0.042 0.000 1.140 711 G CA 0.585 45.685 45.100 0.002 0.000 0.775 711 G HN 0.182 nan 8.290 nan 0.000 0.545 712 I N 0.927 121.382 120.570 -0.191 0.000 2.252 712 I HA -0.086 4.082 4.170 -0.004 0.000 0.245 712 I C 2.885 178.981 176.117 -0.035 0.000 1.102 712 I CA 0.745 61.929 61.300 -0.194 0.000 1.385 712 I CB -0.930 36.781 38.000 -0.481 0.000 1.064 712 I HN 0.034 nan 8.210 nan 0.000 0.414 713 V N -0.072 119.793 119.914 -0.082 0.000 2.453 713 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 713 V C 2.306 178.515 176.094 0.191 0.000 1.048 713 V CA 1.360 63.668 62.300 0.013 0.000 1.049 713 V CB -0.738 31.042 31.823 -0.071 0.000 0.672 713 V HN 0.259 nan 8.190 nan 0.000 0.457 714 Y N 0.657 121.026 120.300 0.114 0.000 2.516 714 Y HA 0.386 4.934 4.550 -0.004 0.000 0.291 714 Y C 1.551 177.522 175.900 0.118 0.000 1.131 714 Y CA 0.191 58.363 58.100 0.120 0.000 1.281 714 Y CB -0.628 37.907 38.460 0.125 0.000 1.013 714 Y HN 0.342 nan 8.280 nan 0.000 0.554 715 G N 0.750 109.706 108.800 0.260 0.000 3.017 715 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.680 715 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.680 715 G C -0.565 174.446 174.900 0.184 0.000 1.179 715 G CA -0.775 44.444 45.100 0.199 0.000 1.142 715 G HN 0.113 nan 8.290 nan 0.000 0.489 716 I N 1.201 121.867 120.570 0.159 0.000 3.058 716 I HA 0.477 4.645 4.170 -0.004 0.000 0.299 716 I C 0.764 176.970 176.117 0.150 0.000 1.238 716 I CA 1.570 62.950 61.300 0.134 0.000 1.423 716 I CB 1.373 39.459 38.000 0.142 0.000 1.330 716 I HN 1.211 nan 8.210 nan 0.000 0.589 717 S N 3.796 119.575 115.700 0.133 0.000 2.582 717 S HA 0.299 4.767 4.470 -0.004 0.000 0.287 717 S C 0.110 174.777 174.600 0.111 0.000 1.146 717 S CA -0.220 58.069 58.200 0.147 0.000 0.941 717 S CB 0.542 63.841 63.200 0.166 0.000 1.115 717 S HN 0.709 nan 8.310 nan 0.000 0.458 718 D N 3.729 124.168 120.400 0.064 0.000 2.117 718 D HA -0.141 4.496 4.640 -0.004 0.000 0.197 718 D C 1.324 177.587 176.300 -0.062 0.000 0.987 718 D CA 1.567 55.539 54.000 -0.047 0.000 0.829 718 D CB -0.451 40.253 40.800 -0.160 0.000 0.961 718 D HN 0.621 nan 8.370 nan 0.000 0.460 719 Y N 1.300 121.639 120.300 0.066 0.000 2.181 719 Y HA 0.050 4.598 4.550 -0.004 0.000 0.288 719 Y C 2.903 178.832 175.900 0.049 0.000 1.146 719 Y CA 1.492 59.623 58.100 0.052 0.000 1.164 719 Y CB -0.871 37.625 38.460 0.061 0.000 0.982 719 Y HN 0.143 nan 8.280 nan 0.000 0.515 720 G N -0.348 108.583 108.800 0.217 0.000 2.418 720 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 720 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 720 G C 1.655 176.631 174.900 0.126 0.000 1.158 720 G CA 1.102 46.291 45.100 0.149 0.000 0.771 720 G HN 0.343 nan 8.290 nan 0.000 0.545 721 L N 1.261 122.551 121.223 0.111 0.000 2.072 721 L HA 0.275 4.612 4.340 -0.004 0.000 0.205 721 L C 3.042 179.964 176.870 0.086 0.000 1.079 721 L CA 2.000 56.901 54.840 0.102 0.000 0.752 721 L CB -0.752 41.361 42.059 0.091 0.000 0.906 721 L HN 0.221 nan 8.230 nan 0.000 0.436 722 A N -1.057 121.796 122.820 0.054 0.000 1.908 722 A HA -0.257 4.060 4.320 -0.004 0.000 0.218 722 A C 2.297 179.919 177.584 0.064 0.000 1.181 722 A CA 1.791 53.846 52.037 0.030 0.000 0.627 722 A CB -0.716 18.283 19.000 -0.002 0.000 0.818 722 A HN 0.588 nan 8.150 nan 0.000 0.445 723 Q N 0.151 120.005 119.800 0.090 0.000 2.079 723 Q HA -0.180 4.158 4.340 -0.004 0.000 0.200 723 Q C 2.046 178.092 176.000 0.076 0.000 0.974 723 Q CA 1.771 57.626 55.803 0.085 0.000 0.840 723 Q CB -0.462 28.331 28.738 0.092 0.000 0.898 723 Q HN 0.801 nan 8.270 nan 0.000 0.430 724 N N 0.126 118.877 118.700 0.084 0.000 2.171 724 N HA -0.107 4.630 4.740 -0.004 0.000 0.184 724 N C 1.623 177.183 175.510 0.083 0.000 1.021 724 N CA 0.794 53.893 53.050 0.082 0.000 0.854 724 N CB -0.033 38.511 38.487 0.096 0.000 0.994 724 N HN 0.257 nan 8.380 nan 0.000 0.426 725 L N 0.664 121.944 121.223 0.096 0.000 2.592 725 L HA 0.078 4.416 4.340 -0.004 0.000 0.227 725 L C 0.159 177.079 176.870 0.084 0.000 1.127 725 L CA -0.110 54.795 54.840 0.108 0.000 0.884 725 L CB -0.493 41.666 42.059 0.165 0.000 1.065 725 L HN 0.186 nan 8.230 nan 0.000 0.457 726 N N 1.534 120.275 118.700 0.068 0.000 2.696 726 N HA -0.218 4.519 4.740 -0.004 0.000 0.256 726 N C -0.562 174.974 175.510 0.042 0.000 1.031 726 N CA 0.738 53.821 53.050 0.056 0.000 0.730 726 N CB -0.957 37.563 38.487 0.056 0.000 0.894 726 N HN 0.579 nan 8.380 nan 0.000 0.544 727 I N -3.861 116.724 120.570 0.025 0.000 3.343 727 I HA 0.658 4.826 4.170 -0.004 0.000 0.315 727 I C 0.460 176.559 176.117 -0.030 0.000 1.153 727 I CA -0.990 60.303 61.300 -0.011 0.000 0.952 727 I CB 1.658 39.628 38.000 -0.051 0.000 1.287 727 I HN 0.167 nan 8.210 nan 0.000 0.472 728 S N 1.251 116.915 115.700 -0.061 0.000 2.614 728 S HA 0.302 4.769 4.470 -0.004 0.000 0.265 728 S C 1.021 175.556 174.600 -0.110 0.000 1.303 728 S CA -0.487 57.676 58.200 -0.062 0.000 1.000 728 S CB 1.486 64.650 63.200 -0.060 0.000 0.935 728 S HN 0.837 nan 8.310 nan 0.000 0.551 729 R N 1.192 121.619 120.500 -0.122 0.000 2.083 729 R HA -0.118 4.220 4.340 -0.004 0.000 0.237 729 R C 1.969 178.137 176.300 -0.220 0.000 1.137 729 R CA 2.057 58.009 56.100 -0.246 0.000 0.951 729 R CB -1.019 29.032 30.300 -0.414 0.000 0.851 729 R HN 0.804 nan 8.270 nan 0.000 0.434 730 K N 1.173 121.476 120.400 -0.162 0.000 2.032 730 K HA -0.134 4.184 4.320 -0.004 0.000 0.209 730 K C 1.898 178.402 176.600 -0.160 0.000 1.048 730 K CA 2.074 58.282 56.287 -0.131 0.000 0.927 730 K CB -0.178 32.270 32.500 -0.087 0.000 0.712 730 K HN 0.320 nan 8.250 nan 0.000 0.441 731 E N -0.537 119.540 120.200 -0.205 0.000 2.110 731 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 731 E C 1.899 178.157 176.600 -0.570 0.000 0.988 731 E CA 1.053 57.244 56.400 -0.348 0.000 0.804 731 E CB -0.169 29.328 29.700 -0.338 0.000 0.745 731 E HN 0.457 nan 8.360 nan 0.000 0.458 732 A N 1.399 123.989 122.820 -0.383 0.000 1.897 732 A HA -0.022 4.296 4.320 -0.004 0.000 0.215 732 A C 2.388 179.890 177.584 -0.138 0.000 1.181 732 A CA 1.393 53.260 52.037 -0.284 0.000 0.620 732 A CB -0.512 18.407 19.000 -0.134 0.000 0.821 732 A HN 0.281 nan 8.150 nan 0.000 0.443 733 A N 0.016 122.763 122.820 -0.121 0.000 1.933 733 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 733 A C 1.894 179.485 177.584 0.012 0.000 1.175 733 A CA 1.651 53.665 52.037 -0.038 0.000 0.628 733 A CB -0.507 18.462 19.000 -0.053 0.000 0.814 733 A HN 0.647 nan 8.150 nan 0.000 0.444 734 E N -1.005 119.179 120.200 -0.027 0.000 2.106 734 E HA -0.142 4.205 4.350 -0.004 0.000 0.192 734 E C 1.713 178.438 176.600 0.209 0.000 0.984 734 E CA 1.010 57.447 56.400 0.060 0.000 0.806 734 E CB -0.277 29.440 29.700 0.028 0.000 0.750 734 E HN 0.621 nan 8.360 nan 0.000 0.458 735 F N 0.954 120.922 119.950 0.029 0.000 2.102 735 F HA -0.145 4.379 4.527 -0.004 0.000 0.298 735 F C 2.247 178.024 175.800 -0.039 0.000 1.105 735 F CA 0.746 58.746 58.000 0.002 0.000 1.239 735 F CB -0.869 38.142 39.000 0.019 0.000 0.991 735 F HN -0.001 nan 8.300 nan 0.000 0.474 736 I N -0.077 120.582 120.570 0.148 0.000 2.208 736 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 736 I C 2.483 178.581 176.117 -0.031 0.000 1.097 736 I CA 1.689 62.956 61.300 -0.055 0.000 1.363 736 I CB -0.505 37.474 38.000 -0.035 0.000 1.051 736 I HN 0.173 nan 8.210 nan 0.000 0.413 737 E N 0.970 121.244 120.200 0.124 0.000 2.110 737 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 737 E C 2.377 179.068 176.600 0.151 0.000 0.988 737 E CA 0.913 57.431 56.400 0.197 0.000 0.804 737 E CB 0.130 29.924 29.700 0.156 0.000 0.745 737 E HN 0.267 nan 8.360 nan 0.000 0.458 738 R N -0.172 120.392 120.500 0.107 0.000 2.081 738 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 738 R C 2.236 178.539 176.300 0.004 0.000 1.131 738 R CA 1.355 57.480 56.100 0.042 0.000 0.960 738 R CB -1.066 29.242 30.300 0.014 0.000 0.856 738 R HN 0.401 nan 8.270 nan 0.000 0.436 739 Y N 0.575 120.812 120.300 -0.105 0.000 2.181 739 Y HA -0.211 4.336 4.550 -0.004 0.000 0.288 739 Y C 1.911 177.844 175.900 0.055 0.000 1.146 739 Y CA 1.446 59.502 58.100 -0.074 0.000 1.164 739 Y CB -0.361 37.957 38.460 -0.236 0.000 0.982 739 Y HN -0.135 nan 8.280 nan 0.000 0.515 740 F N 0.784 120.917 119.950 0.305 0.000 2.293 740 F HA -0.097 4.428 4.527 -0.004 0.000 0.300 740 F C 2.232 178.054 175.800 0.036 0.000 1.086 740 F CA 1.322 59.448 58.000 0.209 0.000 1.375 740 F CB -0.742 38.380 39.000 0.203 0.000 1.045 740 F HN 0.177 nan 8.300 nan 0.000 0.516 741 E N -0.628 119.657 120.200 0.142 0.000 2.152 741 E HA -0.116 4.231 4.350 -0.004 0.000 0.192 741 E C 2.155 178.674 176.600 -0.136 0.000 0.983 741 E CA 1.319 57.728 56.400 0.015 0.000 0.818 741 E CB -0.137 29.561 29.700 -0.004 0.000 0.758 741 E HN 0.220 nan 8.360 nan 0.000 0.467 742 S N -0.080 115.434 115.700 -0.309 0.000 2.470 742 S HA 0.052 4.519 4.470 -0.004 0.000 0.225 742 S C 0.206 174.222 174.600 -0.972 0.000 1.006 742 S CA 0.427 58.218 58.200 -0.683 0.000 0.934 742 S CB 0.220 62.857 63.200 -0.938 0.000 0.778 742 S HN 0.105 nan 8.310 nan 0.000 0.517 743 F N 1.531 121.336 119.950 -0.241 0.000 2.584 743 F HA 0.359 4.884 4.527 -0.004 0.000 0.328 743 F C -1.939 173.888 175.800 0.046 0.000 1.407 743 F CA -2.372 55.532 58.000 -0.161 0.000 1.145 743 F CB 1.104 39.888 39.000 -0.360 0.000 1.440 743 F HN -0.046 nan 8.300 nan 0.000 0.580 744 P HA -0.137 nan 4.420 nan 0.000 0.218 744 P C 1.702 179.081 177.300 0.130 0.000 1.148 744 P CA 1.503 64.674 63.100 0.118 0.000 0.822 744 P CB 0.352 32.077 31.700 0.042 0.000 0.784 745 G N 0.348 109.234 108.800 0.144 0.000 2.408 745 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.217 745 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.217 745 G C 1.723 176.742 174.900 0.198 0.000 1.150 745 G CA 0.569 45.751 45.100 0.136 0.000 0.776 745 G HN 0.178 nan 8.290 nan 0.000 0.542 746 V N 0.702 120.789 119.914 0.287 0.000 2.427 746 V HA -0.130 3.987 4.120 -0.004 0.000 0.248 746 V C 2.660 178.968 176.094 0.357 0.000 1.051 746 V CA 2.144 64.674 62.300 0.383 0.000 1.048 746 V CB -0.328 31.809 31.823 0.523 0.000 0.666 746 V HN 0.408 nan 8.190 nan 0.000 0.456 747 K N 0.134 120.681 120.400 0.245 0.000 2.026 747 K HA -0.187 4.130 4.320 -0.004 0.000 0.208 747 K C 2.434 178.953 176.600 -0.135 0.000 1.048 747 K CA 1.450 57.599 56.287 -0.230 0.000 0.929 747 K CB -0.120 32.174 32.500 -0.343 0.000 0.713 747 K HN 0.346 nan 8.250 nan 0.000 0.439 748 R N -0.534 119.961 120.500 -0.008 0.000 2.083 748 R HA -0.211 4.127 4.340 -0.004 0.000 0.237 748 R C 2.426 178.735 176.300 0.016 0.000 1.137 748 R CA 1.964 58.062 56.100 -0.003 0.000 0.951 748 R CB -0.654 29.667 30.300 0.035 0.000 0.851 748 R HN 0.359 nan 8.270 nan 0.000 0.434 749 Y N 1.289 121.586 120.300 -0.005 0.000 2.128 749 Y HA -0.247 4.300 4.550 -0.004 0.000 0.284 749 Y C 2.224 178.122 175.900 -0.004 0.000 1.154 749 Y CA 1.554 59.657 58.100 0.004 0.000 1.149 749 Y CB -0.176 38.305 38.460 0.034 0.000 0.976 749 Y HN -0.089 nan 8.280 nan 0.000 0.505 750 M N 0.627 120.083 119.600 -0.241 0.000 2.108 750 M HA -0.209 4.268 4.480 -0.004 0.000 0.261 750 M C 1.946 178.080 176.300 -0.277 0.000 1.066 750 M CA 1.797 56.915 55.300 -0.303 0.000 1.107 750 M CB -1.229 31.326 32.600 -0.075 0.000 1.356 750 M HN 0.447 nan 8.290 nan 0.000 0.406 751 E N -0.142 119.930 120.200 -0.213 0.000 2.046 751 E HA -0.141 4.206 4.350 -0.004 0.000 0.190 751 E C 1.861 178.367 176.600 -0.157 0.000 0.982 751 E CA 0.875 57.179 56.400 -0.161 0.000 0.800 751 E CB -0.201 29.421 29.700 -0.132 0.000 0.756 751 E HN 0.498 nan 8.360 nan 0.000 0.449 752 N N 1.201 119.804 118.700 -0.161 0.000 2.120 752 N HA -0.150 4.588 4.740 -0.004 0.000 0.188 752 N C 1.895 177.297 175.510 -0.180 0.000 1.024 752 N CA 0.731 53.701 53.050 -0.133 0.000 0.852 752 N CB -0.291 38.151 38.487 -0.076 0.000 1.003 752 N HN 0.100 nan 8.380 nan 0.000 0.424 753 I N 0.898 121.274 120.570 -0.324 0.000 2.286 753 I HA -0.169 3.999 4.170 -0.004 0.000 0.248 753 I C 1.896 177.887 176.117 -0.210 0.000 1.115 753 I CA 0.820 61.929 61.300 -0.318 0.000 1.392 753 I CB -0.209 37.428 38.000 -0.606 0.000 1.065 753 I HN -0.144 nan 8.210 nan 0.000 0.418 754 V N 0.330 120.126 119.914 -0.196 0.000 2.358 754 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 754 V C 2.503 178.537 176.094 -0.100 0.000 1.047 754 V CA 1.567 63.792 62.300 -0.126 0.000 1.035 754 V CB -0.736 31.026 31.823 -0.102 0.000 0.658 754 V HN 0.434 nan 8.190 nan 0.000 0.452 755 Q N -0.305 119.435 119.800 -0.100 0.000 2.167 755 Q HA -0.184 4.153 4.340 -0.004 0.000 0.202 755 Q C 2.209 178.157 176.000 -0.086 0.000 0.970 755 Q CA 1.497 57.254 55.803 -0.077 0.000 0.855 755 Q CB -0.269 28.428 28.738 -0.067 0.000 0.911 755 Q HN 0.773 nan 8.270 nan 0.000 0.438 756 E N 0.184 120.319 120.200 -0.108 0.000 2.106 756 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 756 E C 1.765 178.266 176.600 -0.165 0.000 0.984 756 E CA 0.848 57.170 56.400 -0.129 0.000 0.806 756 E CB 0.094 29.716 29.700 -0.130 0.000 0.750 756 E HN 0.266 nan 8.360 nan 0.000 0.458 757 A N 1.473 124.205 122.820 -0.147 0.000 1.933 757 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 757 A C 2.094 179.622 177.584 -0.093 0.000 1.175 757 A CA 1.616 53.570 52.037 -0.139 0.000 0.628 757 A CB -0.399 18.543 19.000 -0.097 0.000 0.814 757 A HN 0.182 nan 8.150 nan 0.000 0.444 758 K N -0.774 119.583 120.400 -0.072 0.000 2.057 758 K HA -0.173 4.145 4.320 -0.004 0.000 0.206 758 K C 2.362 178.939 176.600 -0.038 0.000 1.050 758 K CA 1.397 57.660 56.287 -0.041 0.000 0.935 758 K CB -0.176 32.303 32.500 -0.035 0.000 0.715 758 K HN 0.536 nan 8.250 nan 0.000 0.439 759 Q N 1.153 120.917 119.800 -0.060 0.000 2.016 759 Q HA -0.165 4.173 4.340 -0.004 0.000 0.200 759 Q C 1.587 177.553 176.000 -0.055 0.000 0.978 759 Q CA 1.758 57.530 55.803 -0.052 0.000 0.833 759 Q CB 0.092 28.793 28.738 -0.061 0.000 0.895 759 Q HN 0.266 nan 8.270 nan 0.000 0.427 760 K N -1.375 118.945 120.400 -0.134 0.000 2.243 760 K HA 0.038 4.356 4.320 -0.004 0.000 0.201 760 K C 1.181 177.770 176.600 -0.018 0.000 1.051 760 K CA 0.674 56.856 56.287 -0.175 0.000 0.970 760 K CB 0.236 32.391 32.500 -0.575 0.000 0.755 760 K HN 0.501 nan 8.250 nan 0.000 0.465 761 G N 0.700 109.490 108.800 -0.017 0.000 2.176 761 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.232 761 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.232 761 G C -0.171 174.892 174.900 0.272 0.000 0.986 761 G CA 0.498 45.702 45.100 0.174 0.000 0.643 761 G HN 0.380 nan 8.290 nan 0.000 0.522 762 Y N -2.056 118.238 120.300 -0.009 0.000 2.725 762 Y HA 0.749 5.297 4.550 -0.003 0.000 0.333 762 Y C -0.374 175.455 175.900 -0.118 0.000 1.242 762 Y CA -1.281 56.734 58.100 -0.140 0.000 1.059 762 Y CB 0.841 39.024 38.460 -0.461 0.000 1.306 762 Y HN 1.042 nan 8.280 nan 0.000 0.454 763 V N -0.923 118.981 119.914 -0.018 0.000 3.001 763 V HA 1.006 5.124 4.120 -0.004 0.000 0.314 763 V C -0.507 175.639 176.094 0.087 0.000 1.099 763 V CA -0.234 62.042 62.300 -0.040 0.000 0.989 763 V CB 1.333 33.139 31.823 -0.027 0.000 1.040 763 V HN 1.431 nan 8.190 nan 0.000 0.434 764 T N -0.823 113.777 114.554 0.077 0.000 2.901 764 T HA 0.815 5.163 4.350 -0.004 0.000 0.293 764 T C -0.019 174.714 174.700 0.057 0.000 1.084 764 T CA 0.001 62.158 62.100 0.095 0.000 1.008 764 T CB 1.707 70.673 68.868 0.163 0.000 1.170 764 T HN 1.522 nan 8.240 nan 0.000 0.509 765 T N -0.412 114.157 114.554 0.025 0.000 2.923 765 T HA 0.500 4.847 4.350 -0.004 0.000 0.281 765 T C 1.226 175.885 174.700 -0.068 0.000 0.995 765 T CA -0.912 61.181 62.100 -0.012 0.000 0.985 765 T CB 0.714 69.565 68.868 -0.028 0.000 1.114 765 T HN 0.327 nan 8.240 nan 0.000 0.548 766 L N 0.054 121.220 121.223 -0.094 0.000 2.051 766 L HA 0.056 4.394 4.340 -0.004 0.000 0.214 766 L C 2.045 178.711 176.870 -0.340 0.000 1.076 766 L CA 1.725 56.471 54.840 -0.157 0.000 0.758 766 L CB -0.920 41.059 42.059 -0.133 0.000 0.890 766 L HN 0.662 nan 8.230 nan 0.000 0.433 767 L N -0.910 120.142 121.223 -0.285 0.000 2.653 767 L HA 0.102 4.439 4.340 -0.004 0.000 0.232 767 L C 0.148 176.834 176.870 -0.306 0.000 1.169 767 L CA -0.139 54.496 54.840 -0.342 0.000 0.951 767 L CB -0.507 41.471 42.059 -0.136 0.000 1.181 767 L HN 0.421 nan 8.230 nan 0.000 0.460 768 H N -1.412 117.659 119.070 0.001 0.000 3.049 768 H HA -0.151 4.403 4.556 -0.004 0.000 0.250 768 H C 0.846 176.158 175.328 -0.027 0.000 1.219 768 H CA 0.389 56.437 56.048 -0.001 0.000 1.117 768 H CB -1.238 28.524 29.762 0.001 0.000 1.251 768 H HN 0.447 nan 8.280 nan 0.000 0.338 769 R N 1.683 122.197 120.500 0.023 0.000 2.539 769 R HA 0.376 4.713 4.340 -0.004 0.000 0.275 769 R C 0.701 176.973 176.300 -0.047 0.000 1.077 769 R CA -0.177 55.903 56.100 -0.034 0.000 1.097 769 R CB 0.812 31.081 30.300 -0.051 0.000 1.018 769 R HN 0.472 nan 8.270 nan 0.000 0.483 770 R N 2.022 122.447 120.500 -0.124 0.000 2.867 770 R HA 0.508 4.845 4.340 -0.004 0.000 0.268 770 R C -1.281 174.889 176.300 -0.217 0.000 1.014 770 R CA -1.114 54.889 56.100 -0.161 0.000 0.946 770 R CB 1.640 31.747 30.300 -0.322 0.000 1.208 770 R HN 0.539 nan 8.270 nan 0.000 0.477 771 R N 2.108 122.491 120.500 -0.196 0.000 2.510 771 R HA 0.261 4.599 4.340 -0.004 0.000 0.294 771 R C -1.503 174.709 176.300 -0.147 0.000 1.056 771 R CA -0.656 55.357 56.100 -0.145 0.000 0.918 771 R CB 1.137 31.400 30.300 -0.062 0.000 1.187 771 R HN 0.662 nan 8.270 nan 0.000 0.437 772 Y N 4.066 124.390 120.300 0.041 0.000 2.411 772 Y HA 0.199 4.747 4.550 -0.003 0.000 0.333 772 Y C 0.467 176.386 175.900 0.033 0.000 1.186 772 Y CA 0.012 58.155 58.100 0.073 0.000 1.381 772 Y CB 0.956 39.434 38.460 0.030 0.000 1.273 772 Y HN 0.412 nan 8.280 nan 0.000 0.546 773 L N 6.430 127.758 121.223 0.176 0.000 2.556 773 L HA 0.239 4.577 4.340 -0.004 0.000 0.243 773 L C -1.685 175.224 176.870 0.065 0.000 1.331 773 L CA -1.355 53.526 54.840 0.067 0.000 0.927 773 L CB 1.108 43.170 42.059 0.006 0.000 1.219 773 L HN 0.514 nan 8.230 nan 0.000 0.490 774 P HA -0.166 nan 4.420 nan 0.000 0.218 774 P C 0.508 177.825 177.300 0.028 0.000 1.148 774 P CA 1.151 64.282 63.100 0.052 0.000 0.822 774 P CB 0.442 32.168 31.700 0.042 0.000 0.784 775 D N -0.427 119.981 120.400 0.014 0.000 2.350 775 D HA -0.076 4.561 4.640 -0.004 0.000 0.216 775 D C 1.755 178.056 176.300 0.001 0.000 0.968 775 D CA 0.289 54.293 54.000 0.008 0.000 0.894 775 D CB -0.784 40.016 40.800 -0.000 0.000 0.909 775 D HN 0.152 nan 8.370 nan 0.000 0.520 776 I N 0.765 121.333 120.570 -0.003 0.000 2.530 776 I HA -0.209 3.959 4.170 -0.004 0.000 0.257 776 I C 1.760 177.877 176.117 -0.001 0.000 1.179 776 I CA 1.290 62.584 61.300 -0.011 0.000 1.440 776 I CB -0.096 37.895 38.000 -0.014 0.000 1.087 776 I HN 0.002 nan 8.210 nan 0.000 0.440 777 T N -3.547 111.013 114.554 0.010 0.000 3.092 777 T HA 0.218 4.566 4.350 -0.004 0.000 0.258 777 T C 0.891 175.605 174.700 0.023 0.000 1.031 777 T CA 0.096 62.206 62.100 0.016 0.000 0.925 777 T CB -0.440 68.438 68.868 0.018 0.000 1.036 777 T HN 0.199 nan 8.240 nan 0.000 0.544 778 S N 0.843 116.558 115.700 0.024 0.000 2.568 778 S HA 0.241 4.709 4.470 -0.004 0.000 0.282 778 S C 1.122 175.748 174.600 0.044 0.000 1.338 778 S CA -0.509 57.711 58.200 0.032 0.000 1.045 778 S CB 0.672 63.892 63.200 0.032 0.000 0.873 778 S HN 0.352 nan 8.310 nan 0.000 0.516 779 R N 2.113 122.643 120.500 0.050 0.000 2.310 779 R HA 0.238 4.576 4.340 -0.004 0.000 0.202 779 R C 0.398 176.750 176.300 0.087 0.000 0.933 779 R CA 0.076 56.214 56.100 0.064 0.000 1.054 779 R CB -0.209 30.122 30.300 0.052 0.000 0.985 779 R HN 0.557 nan 8.270 nan 0.000 0.489 780 N N 0.527 119.275 118.700 0.081 0.000 2.414 780 N HA -0.065 4.673 4.740 -0.004 0.000 0.256 780 N C 0.416 176.003 175.510 0.128 0.000 1.029 780 N CA -0.024 53.087 53.050 0.102 0.000 0.948 780 N CB 0.436 38.966 38.487 0.072 0.000 1.102 780 N HN -0.035 nan 8.380 nan 0.000 0.496 781 F N 5.542 125.512 119.950 0.034 0.000 2.065 781 F HA -0.248 4.277 4.527 -0.004 0.000 0.298 781 F C 1.731 177.562 175.800 0.051 0.000 1.112 781 F CA 1.723 59.748 58.000 0.041 0.000 1.212 781 F CB -0.080 38.941 39.000 0.036 0.000 0.975 781 F HN 0.544 nan 8.300 nan 0.000 0.476 782 N N 0.369 119.096 118.700 0.046 0.000 2.120 782 N HA -0.161 4.577 4.740 -0.004 0.000 0.188 782 N C 2.084 177.568 175.510 -0.044 0.000 1.024 782 N CA 1.798 54.818 53.050 -0.051 0.000 0.852 782 N CB -0.855 37.652 38.487 0.034 0.000 1.003 782 N HN 0.267 nan 8.380 nan 0.000 0.424 783 V N 1.518 121.442 119.914 0.017 0.000 2.295 783 V HA -0.190 3.927 4.120 -0.004 0.000 0.246 783 V C 2.577 178.694 176.094 0.038 0.000 1.049 783 V CA 1.562 63.901 62.300 0.064 0.000 1.024 783 V CB -0.465 31.393 31.823 0.059 0.000 0.648 783 V HN 0.297 nan 8.190 nan 0.000 0.447 784 R N -0.132 120.349 120.500 -0.030 0.000 2.092 784 R HA -0.133 4.205 4.340 -0.004 0.000 0.231 784 R C 2.468 178.706 176.300 -0.103 0.000 1.119 784 R CA 1.719 57.785 56.100 -0.056 0.000 0.970 784 R CB -0.269 29.999 30.300 -0.053 0.000 0.864 784 R HN 0.475 nan 8.270 nan 0.000 0.440 785 S N 0.370 115.926 115.700 -0.240 0.000 2.399 785 S HA -0.121 4.346 4.470 -0.004 0.000 0.231 785 S C 1.349 175.960 174.600 0.017 0.000 1.022 785 S CA 0.939 58.998 58.200 -0.236 0.000 0.983 785 S CB -0.337 62.562 63.200 -0.500 0.000 0.803 785 S HN 0.336 nan 8.310 nan 0.000 0.480 786 F N 2.635 122.510 119.950 -0.124 0.000 2.146 786 F HA 0.040 4.565 4.527 -0.004 0.000 0.298 786 F C 2.350 178.128 175.800 -0.038 0.000 1.096 786 F CA 0.627 58.590 58.000 -0.060 0.000 1.275 786 F CB -1.164 37.810 39.000 -0.044 0.000 1.008 786 F HN 0.181 nan 8.300 nan 0.000 0.480 787 A N 0.023 122.835 122.820 -0.013 0.000 1.972 787 A HA -0.175 4.143 4.320 -0.004 0.000 0.219 787 A C 2.135 179.678 177.584 -0.067 0.000 1.169 787 A CA 1.640 53.607 52.037 -0.116 0.000 0.635 787 A CB -0.750 18.208 19.000 -0.069 0.000 0.810 787 A HN 0.531 nan 8.150 nan 0.000 0.446 788 E N -0.461 119.722 120.200 -0.028 0.000 2.106 788 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 788 E C 2.279 178.882 176.600 0.006 0.000 0.984 788 E CA 0.931 57.317 56.400 -0.023 0.000 0.806 788 E CB -0.160 29.525 29.700 -0.026 0.000 0.750 788 E HN 0.549 nan 8.360 nan 0.000 0.458 789 R N 0.298 120.833 120.500 0.058 0.000 2.092 789 R HA -0.029 4.309 4.340 -0.004 0.000 0.231 789 R C 2.367 178.710 176.300 0.072 0.000 1.119 789 R CA 1.224 57.389 56.100 0.108 0.000 0.970 789 R CB -0.157 30.266 30.300 0.205 0.000 0.864 789 R HN 0.183 nan 8.270 nan 0.000 0.440 790 M N -0.102 119.492 119.600 -0.010 0.000 2.213 790 M HA -0.124 4.354 4.480 -0.004 0.000 0.263 790 M C 2.442 178.728 176.300 -0.023 0.000 1.062 790 M CA 1.590 56.852 55.300 -0.064 0.000 1.105 790 M CB -0.234 32.242 32.600 -0.208 0.000 1.385 790 M HN 0.246 nan 8.290 nan 0.000 0.417 791 A N 0.324 123.126 122.820 -0.031 0.000 1.930 791 A HA -0.144 4.173 4.320 -0.004 0.000 0.217 791 A C 2.087 179.666 177.584 -0.009 0.000 1.175 791 A CA 1.509 53.525 52.037 -0.036 0.000 0.627 791 A CB -0.507 18.452 19.000 -0.067 0.000 0.815 791 A HN 0.474 nan 8.150 nan 0.000 0.443 792 M N -0.766 118.842 119.600 0.012 0.000 2.236 792 M HA -0.067 4.411 4.480 -0.004 0.000 0.266 792 M C 2.173 178.589 176.300 0.195 0.000 1.070 792 M CA 1.424 56.769 55.300 0.075 0.000 1.137 792 M CB -0.407 32.243 32.600 0.083 0.000 1.378 792 M HN 0.603 nan 8.290 nan 0.000 0.426 793 N N 0.034 118.824 118.700 0.149 0.000 2.207 793 N HA -0.100 4.637 4.740 -0.004 0.000 0.182 793 N C 1.383 176.967 175.510 0.123 0.000 1.020 793 N CA 1.572 54.720 53.050 0.162 0.000 0.858 793 N CB 0.053 38.644 38.487 0.172 0.000 0.991 793 N HN 0.192 nan 8.380 nan 0.000 0.427 794 T N 1.705 116.309 114.554 0.083 0.000 2.699 794 T HA -0.065 4.283 4.350 -0.004 0.000 0.268 794 T C -0.984 173.754 174.700 0.063 0.000 1.036 794 T CA 1.355 63.489 62.100 0.056 0.000 1.147 794 T CB -1.079 67.802 68.868 0.021 0.000 0.862 794 T HN 0.389 nan 8.240 nan 0.000 0.446 795 P HA 0.082 nan 4.420 nan 0.000 0.220 795 P C 1.212 178.544 177.300 0.052 0.000 1.148 795 P CA 0.786 63.939 63.100 0.089 0.000 0.803 795 P CB -0.107 31.698 31.700 0.176 0.000 0.782 796 I N -1.234 119.377 120.570 0.068 0.000 2.270 796 I HA -0.159 4.008 4.170 -0.004 0.000 0.239 796 I C 2.651 178.780 176.117 0.021 0.000 1.080 796 I CA 1.088 62.403 61.300 0.024 0.000 1.383 796 I CB -0.660 37.369 38.000 0.048 0.000 1.097 796 I HN -0.106 nan 8.210 nan 0.000 0.420 797 Q N 1.087 120.921 119.800 0.057 0.000 2.084 797 Q HA -0.174 4.163 4.340 -0.004 0.000 0.202 797 Q C 2.189 178.208 176.000 0.031 0.000 0.978 797 Q CA 1.984 57.820 55.803 0.055 0.000 0.844 797 Q CB -0.270 28.514 28.738 0.076 0.000 0.898 797 Q HN 0.583 nan 8.270 nan 0.000 0.426 798 G N -0.354 108.464 108.800 0.029 0.000 2.421 798 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.216 798 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.216 798 G C 1.490 176.385 174.900 -0.008 0.000 1.171 798 G CA 0.949 46.058 45.100 0.016 0.000 0.775 798 G HN 0.337 nan 8.290 nan 0.000 0.543 799 S N 0.979 116.663 115.700 -0.026 0.000 2.383 799 S HA 0.026 4.494 4.470 -0.004 0.000 0.227 799 S C 2.753 177.298 174.600 -0.091 0.000 1.026 799 S CA 1.089 59.251 58.200 -0.064 0.000 0.981 799 S CB -0.321 62.836 63.200 -0.072 0.000 0.818 799 S HN 0.579 nan 8.310 nan 0.000 0.472 800 A N 1.360 124.130 122.820 -0.084 0.000 1.972 800 A HA 0.137 4.454 4.320 -0.004 0.000 0.219 800 A C 2.276 179.821 177.584 -0.066 0.000 1.169 800 A CA 1.586 53.552 52.037 -0.119 0.000 0.635 800 A CB -0.832 18.119 19.000 -0.080 0.000 0.810 800 A HN 0.504 nan 8.150 nan 0.000 0.446 801 A N 0.148 122.961 122.820 -0.011 0.000 1.897 801 A HA -0.121 4.197 4.320 -0.004 0.000 0.215 801 A C 1.756 179.346 177.584 0.009 0.000 1.181 801 A CA 1.675 53.731 52.037 0.031 0.000 0.620 801 A CB -0.496 18.540 19.000 0.060 0.000 0.821 801 A HN 0.435 nan 8.150 nan 0.000 0.443 802 D N 0.341 120.730 120.400 -0.019 0.000 2.123 802 D HA -0.145 4.493 4.640 -0.004 0.000 0.196 802 D C 1.873 178.148 176.300 -0.042 0.000 0.992 802 D CA 1.321 55.303 54.000 -0.030 0.000 0.833 802 D CB -0.402 40.363 40.800 -0.059 0.000 0.954 802 D HN 0.536 nan 8.370 nan 0.000 0.455 803 I N 0.720 121.241 120.570 -0.080 0.000 2.142 803 I HA -0.216 3.951 4.170 -0.004 0.000 0.240 803 I C 2.591 178.700 176.117 -0.013 0.000 1.078 803 I CA 0.766 62.008 61.300 -0.098 0.000 1.343 803 I CB -0.165 37.696 38.000 -0.233 0.000 1.046 803 I HN -0.051 nan 8.210 nan 0.000 0.405 804 I N 0.744 121.327 120.570 0.022 0.000 2.493 804 I HA -0.276 3.892 4.170 -0.004 0.000 0.254 804 I C 2.439 178.605 176.117 0.082 0.000 1.160 804 I CA 1.472 62.870 61.300 0.162 0.000 1.445 804 I CB -0.096 38.038 38.000 0.223 0.000 1.086 804 I HN 0.167 nan 8.210 nan 0.000 0.433 805 K N 0.548 120.970 120.400 0.036 0.000 2.057 805 K HA -0.236 4.082 4.320 -0.004 0.000 0.206 805 K C 2.162 178.767 176.600 0.009 0.000 1.050 805 K CA 1.443 57.738 56.287 0.013 0.000 0.935 805 K CB -0.115 32.392 32.500 0.011 0.000 0.715 805 K HN 0.226 nan 8.250 nan 0.000 0.439 806 K N 0.843 121.248 120.400 0.009 0.000 2.097 806 K HA -0.094 4.224 4.320 -0.004 0.000 0.205 806 K C 2.039 178.647 176.600 0.015 0.000 1.050 806 K CA 1.132 57.421 56.287 0.004 0.000 0.938 806 K CB -0.056 32.440 32.500 -0.007 0.000 0.718 806 K HN 0.107 nan 8.250 nan 0.000 0.442 807 A N 1.069 123.915 122.820 0.043 0.000 1.933 807 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 807 A C 2.085 179.679 177.584 0.018 0.000 1.175 807 A CA 1.645 53.713 52.037 0.052 0.000 0.628 807 A CB -0.457 18.620 19.000 0.129 0.000 0.814 807 A HN 0.356 nan 8.150 nan 0.000 0.444 808 M N -0.805 118.802 119.600 0.012 0.000 2.117 808 M HA -0.085 4.393 4.480 -0.004 0.000 0.262 808 M C 2.044 178.334 176.300 -0.016 0.000 1.065 808 M CA 1.493 56.786 55.300 -0.011 0.000 1.114 808 M CB -0.475 32.109 32.600 -0.027 0.000 1.361 808 M HN 0.399 nan 8.290 nan 0.000 0.408 809 I N 0.127 120.689 120.570 -0.013 0.000 2.202 809 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 809 I C 1.862 177.969 176.117 -0.017 0.000 1.091 809 I CA 1.146 62.437 61.300 -0.015 0.000 1.368 809 I CB -0.569 37.423 38.000 -0.012 0.000 1.058 809 I HN 0.246 nan 8.210 nan 0.000 0.410 810 D N 0.721 121.112 120.400 -0.014 0.000 2.117 810 D HA -0.175 4.463 4.640 -0.004 0.000 0.197 810 D C 2.016 178.299 176.300 -0.029 0.000 0.987 810 D CA 1.111 55.100 54.000 -0.019 0.000 0.829 810 D CB -0.365 40.427 40.800 -0.013 0.000 0.961 810 D HN 0.169 nan 8.370 nan 0.000 0.460 811 L N 1.159 122.363 121.223 -0.031 0.000 2.046 811 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 811 L C 1.594 178.435 176.870 -0.047 0.000 1.077 811 L CA 1.711 56.522 54.840 -0.048 0.000 0.747 811 L CB -0.748 41.281 42.059 -0.050 0.000 0.896 811 L HN -0.135 nan 8.230 nan 0.000 0.432 812 N N -0.368 118.312 118.700 -0.033 0.000 2.223 812 N HA -0.099 4.639 4.740 -0.004 0.000 0.185 812 N C 1.772 177.265 175.510 -0.029 0.000 1.016 812 N CA 1.351 54.386 53.050 -0.026 0.000 0.863 812 N CB -0.283 38.195 38.487 -0.016 0.000 0.983 812 N HN 0.544 nan 8.380 nan 0.000 0.429 813 A N 0.547 123.349 122.820 -0.030 0.000 1.930 813 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 813 A C 2.130 179.691 177.584 -0.038 0.000 1.175 813 A CA 0.943 52.961 52.037 -0.031 0.000 0.627 813 A CB -0.169 18.814 19.000 -0.027 0.000 0.815 813 A HN 0.092 nan 8.150 nan 0.000 0.443 814 R N -0.256 120.216 120.500 -0.047 0.000 2.075 814 R HA 0.001 4.339 4.340 -0.004 0.000 0.232 814 R C 2.057 178.316 176.300 -0.069 0.000 1.126 814 R CA 1.133 57.198 56.100 -0.058 0.000 0.963 814 R CB -0.984 29.275 30.300 -0.068 0.000 0.858 814 R HN 0.585 nan 8.270 nan 0.000 0.435 815 L N 0.690 121.870 121.223 -0.072 0.000 2.046 815 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 815 L C 2.688 179.522 176.870 -0.059 0.000 1.077 815 L CA 1.426 56.218 54.840 -0.079 0.000 0.747 815 L CB -0.436 41.579 42.059 -0.073 0.000 0.896 815 L HN 0.162 nan 8.230 nan 0.000 0.432 816 K N 0.530 120.906 120.400 -0.042 0.000 2.025 816 K HA -0.202 4.115 4.320 -0.004 0.000 0.207 816 K C 1.957 178.535 176.600 -0.037 0.000 1.049 816 K CA 1.474 57.742 56.287 -0.032 0.000 0.933 816 K CB 0.017 32.502 32.500 -0.025 0.000 0.714 816 K HN 0.268 nan 8.250 nan 0.000 0.438 817 E N 0.207 120.383 120.200 -0.040 0.000 2.085 817 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 817 E C 1.611 178.183 176.600 -0.047 0.000 0.994 817 E CA 1.173 57.549 56.400 -0.040 0.000 0.801 817 E CB 0.103 29.778 29.700 -0.041 0.000 0.743 817 E HN 0.289 nan 8.360 nan 0.000 0.453 818 E N 0.238 120.402 120.200 -0.059 0.000 2.502 818 E HA -0.016 4.331 4.350 -0.004 0.000 0.194 818 E C 0.049 176.608 176.600 -0.067 0.000 1.062 818 E CA 0.110 56.469 56.400 -0.069 0.000 0.867 818 E CB 0.148 29.794 29.700 -0.090 0.000 0.888 818 E HN 0.070 nan 8.360 nan 0.000 0.510 819 R N -0.277 120.190 120.500 -0.055 0.000 3.516 819 R HA -0.178 4.160 4.340 -0.004 0.000 0.271 819 R C -0.370 175.893 176.300 -0.062 0.000 1.098 819 R CA 0.273 56.345 56.100 -0.047 0.000 0.732 819 R CB -2.510 27.767 30.300 -0.038 0.000 1.152 819 R HN 0.152 nan 8.270 nan 0.000 0.455 820 L N 0.037 121.209 121.223 -0.084 0.000 2.395 820 L HA 0.112 4.449 4.340 -0.004 0.000 0.269 820 L C 1.739 178.548 176.870 -0.103 0.000 1.133 820 L CA -0.123 54.642 54.840 -0.125 0.000 0.812 820 L CB 0.835 42.792 42.059 -0.171 0.000 1.125 820 L HN 0.251 nan 8.230 nan 0.000 0.452 821 Q N 1.688 121.400 119.800 -0.147 0.000 2.432 821 Q HA 0.138 4.475 4.340 -0.004 0.000 0.205 821 Q C 0.530 176.435 176.000 -0.158 0.000 0.945 821 Q CA -0.062 55.693 55.803 -0.080 0.000 0.924 821 Q CB 0.286 28.975 28.738 -0.082 0.000 1.016 821 Q HN 0.765 nan 8.270 nan 0.000 0.503 822 A N 2.422 125.059 122.820 -0.305 0.000 2.531 822 A HA 0.094 4.411 4.320 -0.004 0.000 0.236 822 A C -0.156 177.340 177.584 -0.146 0.000 1.062 822 A CA 0.166 51.986 52.037 -0.362 0.000 0.760 822 A CB -0.104 18.676 19.000 -0.368 0.000 0.995 822 A HN 0.406 nan 8.150 nan 0.000 0.501 823 H N 0.217 119.273 119.070 -0.024 0.000 3.016 823 H HA 0.531 5.084 4.556 -0.004 0.000 0.362 823 H C -1.398 173.940 175.328 0.017 0.000 1.233 823 H CA -1.156 54.899 56.048 0.011 0.000 1.124 823 H CB 0.670 30.472 29.762 0.066 0.000 1.850 823 H HN 0.491 nan 8.280 nan 0.000 0.549 824 L N 1.906 123.249 121.223 0.199 0.000 2.456 824 L HA 0.026 4.364 4.340 -0.004 0.000 0.272 824 L C 0.965 177.948 176.870 0.189 0.000 1.189 824 L CA -0.120 54.794 54.840 0.124 0.000 0.846 824 L CB 0.615 42.708 42.059 0.057 0.000 1.111 824 L HN 0.573 nan 8.230 nan 0.000 0.475 825 L N 3.216 124.512 121.223 0.121 0.000 2.588 825 L HA 0.345 4.682 4.340 -0.004 0.000 0.194 825 L C -0.043 176.899 176.870 0.119 0.000 1.070 825 L CA 0.219 55.130 54.840 0.118 0.000 0.852 825 L CB 0.443 42.528 42.059 0.043 0.000 1.199 825 L HN 0.425 nan 8.230 nan 0.000 0.486 826 L N -0.860 120.387 121.223 0.040 0.000 2.409 826 L HA 0.483 4.821 4.340 -0.004 0.000 0.255 826 L C -1.074 175.791 176.870 -0.008 0.000 1.027 826 L CA -0.541 54.361 54.840 0.104 0.000 0.834 826 L CB 2.267 44.332 42.059 0.010 0.000 1.426 826 L HN -0.082 nan 8.230 nan 0.000 0.411 827 Q N 1.093 120.872 119.800 -0.035 0.000 2.323 827 Q HA 0.491 4.829 4.340 -0.004 0.000 0.271 827 Q C -1.852 174.119 176.000 -0.049 0.000 1.048 827 Q CA -0.413 55.334 55.803 -0.092 0.000 0.792 827 Q CB 2.795 31.395 28.738 -0.231 0.000 1.280 827 Q HN 0.513 nan 8.270 nan 0.000 0.441 828 V N 6.265 126.157 119.914 -0.036 0.000 2.454 828 V HA 0.219 4.337 4.120 -0.004 0.000 0.255 828 V C 0.214 176.231 176.094 -0.128 0.000 1.009 828 V CA -0.274 61.939 62.300 -0.144 0.000 1.149 828 V CB -0.292 31.567 31.823 0.061 0.000 1.418 828 V HN 0.929 nan 8.190 nan 0.000 0.567 829 H N 1.413 120.563 119.070 0.132 0.000 4.988 829 H HA -0.220 4.334 4.556 -0.004 0.000 0.062 829 H C 1.372 176.786 175.328 0.143 0.000 0.573 829 H CA 2.242 58.366 56.048 0.126 0.000 0.989 829 H CB -0.944 28.899 29.762 0.135 0.000 0.461 829 H HN 0.794 nan 8.280 nan 0.000 0.781 830 D N 2.015 122.587 120.400 0.287 0.000 2.503 830 D HA 0.135 4.773 4.640 -0.004 0.000 0.218 830 D C 0.412 176.869 176.300 0.262 0.000 1.183 830 D CA 0.574 54.753 54.000 0.299 0.000 0.827 830 D CB 0.739 41.700 40.800 0.268 0.000 1.034 830 D HN 0.756 nan 8.370 nan 0.000 0.510 831 E N 0.025 120.328 120.200 0.172 0.000 2.413 831 E HA 0.579 4.927 4.350 -0.004 0.000 0.277 831 E C -1.281 175.358 176.600 0.065 0.000 0.958 831 E CA -1.069 55.392 56.400 0.101 0.000 0.779 831 E CB 1.844 31.619 29.700 0.126 0.000 1.278 831 E HN -0.059 nan 8.360 nan 0.000 0.456 832 L N 2.008 123.254 121.223 0.039 0.000 2.362 832 L HA 0.510 4.847 4.340 -0.004 0.000 0.275 832 L C -0.786 176.113 176.870 0.047 0.000 0.998 832 L CA -1.243 53.612 54.840 0.026 0.000 0.820 832 L CB 1.538 43.603 42.059 0.011 0.000 1.270 832 L HN 0.512 nan 8.230 nan 0.000 0.415 833 I N 4.441 125.009 120.570 -0.003 0.000 2.378 833 I HA 0.505 4.672 4.170 -0.004 0.000 0.291 833 I C -0.223 175.885 176.117 -0.015 0.000 0.992 833 I CA -0.390 60.878 61.300 -0.053 0.000 1.154 833 I CB 1.504 39.321 38.000 -0.304 0.000 1.315 833 I HN 0.404 nan 8.210 nan 0.000 0.448 834 L N 5.542 126.798 121.223 0.055 0.000 2.257 834 L HA 0.625 4.962 4.340 -0.004 0.000 0.257 834 L C -0.036 176.854 176.870 0.034 0.000 1.033 834 L CA -0.556 54.306 54.840 0.036 0.000 0.835 834 L CB 1.650 43.706 42.059 -0.004 0.000 1.398 834 L HN 0.669 nan 8.230 nan 0.000 0.429 835 E N 0.315 120.490 120.200 -0.042 0.000 2.340 835 E HA 0.921 5.269 4.350 -0.004 0.000 0.273 835 E C -1.576 174.911 176.600 -0.189 0.000 0.891 835 E CA -1.056 55.351 56.400 0.012 0.000 0.757 835 E CB 2.577 32.367 29.700 0.149 0.000 1.231 835 E HN 0.751 nan 8.360 nan 0.000 0.439 836 A N 2.276 124.933 122.820 -0.273 0.000 2.566 836 A HA 0.589 4.906 4.320 -0.004 0.000 0.290 836 A C -2.989 173.910 177.584 -1.142 0.000 1.071 836 A CA -1.376 50.100 52.037 -0.935 0.000 0.658 836 A CB 1.109 19.715 19.000 -0.657 0.000 1.285 836 A HN 0.504 nan 8.150 nan 0.000 0.427 837 P HA 0.080 nan 4.420 nan 0.000 0.266 837 P C 0.550 177.554 177.300 -0.494 0.000 1.195 837 P CA 0.155 62.619 63.100 -1.060 0.000 0.768 837 P CB 0.548 31.809 31.700 -0.732 0.000 0.838 838 K N 4.101 124.350 120.400 -0.251 0.000 2.152 838 K HA -0.205 4.112 4.320 -0.004 0.000 0.206 838 K C 1.105 177.594 176.600 -0.185 0.000 1.048 838 K CA 1.489 57.682 56.287 -0.156 0.000 0.933 838 K CB -0.398 32.081 32.500 -0.035 0.000 0.721 838 K HN 0.445 nan 8.250 nan 0.000 0.447 839 E N 1.522 121.614 120.200 -0.180 0.000 2.516 839 E HA -0.136 4.212 4.350 -0.004 0.000 0.199 839 E C 0.665 177.144 176.600 -0.201 0.000 1.069 839 E CA 0.831 57.138 56.400 -0.155 0.000 0.876 839 E CB 0.060 29.691 29.700 -0.116 0.000 0.843 839 E HN 0.613 nan 8.360 nan 0.000 0.530 840 E N -0.235 119.797 120.200 -0.281 0.000 2.476 840 E HA 0.108 4.455 4.350 -0.004 0.000 0.199 840 E C 1.621 178.016 176.600 -0.341 0.000 1.021 840 E CA -0.291 55.924 56.400 -0.308 0.000 0.907 840 E CB 0.158 29.633 29.700 -0.376 0.000 0.974 840 E HN 0.123 nan 8.360 nan 0.000 0.489 841 M N 0.836 120.220 119.600 -0.360 0.000 2.073 841 M HA -0.205 4.273 4.480 -0.004 0.000 0.258 841 M C 1.851 177.971 176.300 -0.300 0.000 1.070 841 M CA 1.719 56.753 55.300 -0.443 0.000 1.103 841 M CB -0.939 31.220 32.600 -0.736 0.000 1.321 841 M HN 0.138 nan 8.290 nan 0.000 0.405 842 E N -0.459 119.621 120.200 -0.201 0.000 2.085 842 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 842 E C 2.226 178.739 176.600 -0.145 0.000 0.994 842 E CA 1.003 57.338 56.400 -0.109 0.000 0.801 842 E CB -0.202 29.457 29.700 -0.068 0.000 0.743 842 E HN 0.492 nan 8.360 nan 0.000 0.453 843 R N 0.340 120.728 120.500 -0.188 0.000 2.115 843 R HA -0.049 4.288 4.340 -0.004 0.000 0.230 843 R C 2.475 178.611 176.300 -0.274 0.000 1.111 843 R CA 0.704 56.685 56.100 -0.199 0.000 0.976 843 R CB -0.169 30.015 30.300 -0.194 0.000 0.870 843 R HN 0.213 nan 8.270 nan 0.000 0.445 844 L N -0.399 120.589 121.223 -0.391 0.000 2.109 844 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 844 L C 2.490 179.031 176.870 -0.548 0.000 1.086 844 L CA 0.688 55.155 54.840 -0.621 0.000 0.760 844 L CB -0.400 41.017 42.059 -1.069 0.000 0.910 844 L HN 0.274 nan 8.230 nan 0.000 0.437 845 C N -0.188 118.929 119.300 -0.306 0.000 2.410 845 C HA -0.152 4.305 4.460 -0.004 0.000 0.281 845 C C 2.934 177.650 174.990 -0.457 0.000 1.318 845 C CA 0.936 59.749 59.018 -0.341 0.000 1.776 845 C CB -1.006 26.683 27.740 -0.084 0.000 1.942 845 C HN 0.434 nan 8.230 nan 0.000 0.508 846 R N -0.819 119.521 120.500 -0.267 0.000 2.087 846 R HA 0.082 4.420 4.340 -0.004 0.000 0.216 846 R C 2.078 178.270 176.300 -0.180 0.000 1.114 846 R CA 0.511 56.500 56.100 -0.186 0.000 1.002 846 R CB -0.490 29.738 30.300 -0.120 0.000 0.903 846 R HN 0.336 nan 8.270 nan 0.000 0.445 847 L N 0.907 122.006 121.223 -0.206 0.000 2.005 847 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 847 L C 1.988 178.750 176.870 -0.179 0.000 1.072 847 L CA 1.627 56.357 54.840 -0.183 0.000 0.744 847 L CB -0.352 41.586 42.059 -0.202 0.000 0.895 847 L HN -0.093 nan 8.230 nan 0.000 0.433 848 V N 0.449 120.221 119.914 -0.237 0.000 2.233 848 V HA -0.198 3.919 4.120 -0.004 0.000 0.247 848 V C -0.006 176.027 176.094 -0.102 0.000 1.050 848 V CA 2.354 64.552 62.300 -0.169 0.000 1.010 848 V CB -2.006 29.716 31.823 -0.168 0.000 0.637 848 V HN 0.353 nan 8.190 nan 0.000 0.444 849 P HA -0.179 nan 4.420 nan 0.000 0.215 849 P C 1.643 178.916 177.300 -0.044 0.000 1.153 849 P CA 1.620 64.691 63.100 -0.050 0.000 0.853 849 P CB 0.076 31.770 31.700 -0.011 0.000 0.788 850 E N -0.229 119.937 120.200 -0.056 0.000 2.051 850 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 850 E C 1.852 178.434 176.600 -0.029 0.000 0.991 850 E CA 1.297 57.676 56.400 -0.036 0.000 0.799 850 E CB -1.221 28.450 29.700 -0.048 0.000 0.748 850 E HN -0.103 nan 8.360 nan 0.000 0.449 851 V N 0.621 120.507 119.914 -0.047 0.000 2.332 851 V HA -0.303 3.814 4.120 -0.004 0.000 0.248 851 V C 2.476 178.567 176.094 -0.005 0.000 1.055 851 V CA 2.254 64.534 62.300 -0.033 0.000 1.038 851 V CB -0.500 31.292 31.823 -0.052 0.000 0.651 851 V HN 0.381 nan 8.190 nan 0.000 0.450 852 M N -0.814 118.772 119.600 -0.023 0.000 2.175 852 M HA -0.167 4.310 4.480 -0.004 0.000 0.264 852 M C 2.151 178.537 176.300 0.144 0.000 1.063 852 M CA 1.732 57.036 55.300 0.008 0.000 1.119 852 M CB -0.451 31.995 32.600 -0.256 0.000 1.377 852 M HN 0.360 nan 8.290 nan 0.000 0.415 853 E N -0.138 120.107 120.200 0.076 0.000 2.208 853 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 853 E C 1.677 178.319 176.600 0.070 0.000 0.988 853 E CA 0.691 57.157 56.400 0.110 0.000 0.828 853 E CB 0.102 29.837 29.700 0.058 0.000 0.763 853 E HN 0.452 nan 8.360 nan 0.000 0.478 854 Q N -0.584 119.239 119.800 0.040 0.000 2.319 854 Q HA 0.207 4.545 4.340 -0.004 0.000 0.202 854 Q C 1.681 177.687 176.000 0.010 0.000 0.896 854 Q CA 0.265 56.077 55.803 0.015 0.000 0.942 854 Q CB 0.729 29.468 28.738 0.001 0.000 1.083 854 Q HN 0.188 nan 8.270 nan 0.000 0.510 855 A N 1.127 123.966 122.820 0.032 0.000 1.903 855 A HA -0.081 4.237 4.320 -0.004 0.000 0.219 855 A C 1.322 178.896 177.584 -0.017 0.000 1.191 855 A CA 1.957 54.005 52.037 0.019 0.000 0.638 855 A CB -0.254 18.779 19.000 0.056 0.000 0.823 855 A HN 0.249 nan 8.150 nan 0.000 0.451 856 V N -5.337 114.553 119.914 -0.040 0.000 3.130 856 V HA 0.719 4.837 4.120 -0.004 0.000 0.310 856 V C -0.650 175.393 176.094 -0.086 0.000 1.158 856 V CA -0.522 61.732 62.300 -0.077 0.000 1.029 856 V CB 1.718 33.465 31.823 -0.126 0.000 1.057 856 V HN 0.042 nan 8.190 nan 0.000 0.436 857 T N 4.270 118.770 114.554 -0.090 0.000 2.772 857 T HA 0.718 5.065 4.350 -0.004 0.000 0.288 857 T C -0.302 174.320 174.700 -0.129 0.000 0.994 857 T CA -0.176 61.878 62.100 -0.078 0.000 0.951 857 T CB 0.574 69.422 68.868 -0.033 0.000 0.933 857 T HN 0.630 nan 8.240 nan 0.000 0.447 858 L N 2.281 123.409 121.223 -0.158 0.000 2.298 858 L HA 0.564 4.902 4.340 -0.004 0.000 0.268 858 L C 1.674 178.578 176.870 0.057 0.000 1.010 858 L CA -1.216 53.484 54.840 -0.234 0.000 0.812 858 L CB 1.275 43.094 42.059 -0.400 0.000 1.331 858 L HN 0.507 nan 8.230 nan 0.000 0.450 859 R N -0.093 120.609 120.500 0.338 0.000 2.285 859 R HA -0.003 4.334 4.340 -0.004 0.000 0.213 859 R C -0.035 176.328 176.300 0.104 0.000 1.068 859 R CA 0.491 56.705 56.100 0.189 0.000 1.004 859 R CB -0.194 30.195 30.300 0.148 0.000 0.873 859 R HN 0.515 nan 8.270 nan 0.000 0.467 860 V N -2.672 117.287 119.914 0.074 0.000 3.001 860 V HA 0.586 4.703 4.120 -0.004 0.000 0.314 860 V C -2.782 173.306 176.094 -0.010 0.000 1.099 860 V CA -3.233 59.093 62.300 0.043 0.000 0.989 860 V CB 2.154 34.005 31.823 0.047 0.000 1.040 860 V HN -0.205 nan 8.190 nan 0.000 0.434 861 P HA 0.471 nan 4.420 nan 0.000 0.274 861 P C -0.927 176.344 177.300 -0.048 0.000 1.231 861 P CA -0.308 62.787 63.100 -0.008 0.000 0.790 861 P CB 0.538 32.253 31.700 0.025 0.000 0.951 862 L N 2.000 123.210 121.223 -0.023 0.000 2.309 862 L HA 0.467 4.804 4.340 -0.004 0.000 0.282 862 L C 0.539 177.449 176.870 0.067 0.000 1.036 862 L CA -0.558 54.282 54.840 0.000 0.000 0.806 862 L CB 1.208 43.294 42.059 0.046 0.000 1.220 862 L HN 0.291 nan 8.230 nan 0.000 0.429 863 K N 2.738 123.190 120.400 0.086 0.000 2.292 863 K HA 0.639 4.956 4.320 -0.004 0.000 0.257 863 K C -1.634 175.028 176.600 0.103 0.000 0.940 863 K CA -0.555 55.781 56.287 0.082 0.000 0.811 863 K CB 2.086 34.621 32.500 0.057 0.000 1.120 863 K HN 0.325 nan 8.250 nan 0.000 0.428 864 V N 3.967 123.913 119.914 0.053 0.000 2.487 864 V HA 0.271 4.389 4.120 -0.004 0.000 0.298 864 V C -0.651 175.463 176.094 0.033 0.000 1.028 864 V CA -0.930 61.363 62.300 -0.012 0.000 0.860 864 V CB 1.765 33.522 31.823 -0.111 0.000 0.991 864 V HN 0.827 nan 8.190 nan 0.000 0.427 865 D N 3.018 123.404 120.400 -0.024 0.000 2.326 865 D HA 0.652 5.290 4.640 -0.004 0.000 0.251 865 D C -0.946 175.250 176.300 -0.174 0.000 1.023 865 D CA 0.148 54.052 54.000 -0.159 0.000 0.966 865 D CB 2.203 42.906 40.800 -0.162 0.000 1.156 865 D HN 0.596 nan 8.370 nan 0.000 0.494 866 Y N -2.229 117.771 120.300 -0.499 0.000 2.581 866 Y HA 0.582 5.129 4.550 -0.004 0.000 0.337 866 Y C -1.095 174.217 175.900 -0.979 0.000 1.108 866 Y CA -0.943 56.799 58.100 -0.595 0.000 1.033 866 Y CB 1.444 39.690 38.460 -0.356 0.000 1.318 866 Y HN 0.284 nan 8.280 nan 0.000 0.459 867 H N 1.213 120.122 119.070 -0.268 0.000 3.037 867 H HA 0.505 5.059 4.556 -0.004 0.000 0.355 867 H C -1.758 173.411 175.328 -0.266 0.000 1.263 867 H CA -0.913 54.975 56.048 -0.267 0.000 1.129 867 H CB 2.747 32.375 29.762 -0.224 0.000 1.861 867 H HN 0.884 nan 8.280 nan 0.000 0.546 868 Y N -1.338 118.932 120.300 -0.050 0.000 2.581 868 Y HA 0.721 5.269 4.550 -0.004 0.000 0.337 868 Y C -0.442 175.501 175.900 0.072 0.000 1.108 868 Y CA -0.743 57.351 58.100 -0.010 0.000 1.033 868 Y CB 1.635 40.138 38.460 0.071 0.000 1.318 868 Y HN 0.961 nan 8.280 nan 0.000 0.459 869 G N 0.088 109.086 108.800 0.330 0.000 2.430 869 G HA2 0.340 4.297 3.960 -0.004 0.000 0.300 869 G HA3 0.340 4.297 3.960 -0.004 0.000 0.300 869 G C -0.512 174.530 174.900 0.237 0.000 1.330 869 G CA -0.394 44.848 45.100 0.237 0.000 0.813 869 G HN 0.656 nan 8.290 nan 0.000 0.487 870 S N -0.901 114.915 115.700 0.194 0.000 2.400 870 S HA 0.073 4.541 4.470 -0.004 0.000 0.232 870 S C 1.382 176.099 174.600 0.196 0.000 1.025 870 S CA 1.983 60.291 58.200 0.179 0.000 0.993 870 S CB -0.344 62.942 63.200 0.144 0.000 0.808 870 S HN 1.391 nan 8.310 nan 0.000 0.478 871 T N -3.750 110.941 114.554 0.229 0.000 2.838 871 T HA 0.331 4.679 4.350 -0.004 0.000 0.292 871 T C 0.048 174.970 174.700 0.370 0.000 1.113 871 T CA -0.793 61.478 62.100 0.285 0.000 1.008 871 T CB 0.740 69.774 68.868 0.276 0.000 1.259 871 T HN 0.157 nan 8.240 nan 0.000 0.520 872 W N 0.506 121.923 121.300 0.195 0.000 2.338 872 W HA -0.126 4.532 4.660 -0.004 0.000 0.304 872 W C 1.950 178.536 176.519 0.113 0.000 1.212 872 W CA 1.241 58.669 57.345 0.138 0.000 1.264 872 W CB -1.171 28.358 29.460 0.115 0.000 1.142 872 W HN 0.904 nan 8.180 nan 0.000 0.512 873 Y N 1.608 122.011 120.300 0.173 0.000 2.128 873 Y HA -0.263 4.284 4.550 -0.004 0.000 0.284 873 Y C 2.183 178.088 175.900 0.009 0.000 1.154 873 Y CA 2.662 60.755 58.100 -0.011 0.000 1.149 873 Y CB -0.685 37.772 38.460 -0.005 0.000 0.976 873 Y HN -0.149 nan 8.280 nan 0.000 0.505 874 D N 0.404 120.928 120.400 0.206 0.000 2.312 874 D HA -0.021 4.617 4.640 -0.004 0.000 0.211 874 D C 0.876 177.172 176.300 -0.006 0.000 0.964 874 D CA 0.994 55.041 54.000 0.078 0.000 0.877 874 D CB -0.254 40.648 40.800 0.170 0.000 0.924 874 D HN 0.367 nan 8.370 nan 0.000 0.515 875 A N 1.786 124.650 122.820 0.075 0.000 3.051 875 A HA 0.138 4.455 4.320 -0.004 0.000 0.257 875 A C 0.595 178.157 177.584 -0.037 0.000 1.785 875 A CA -0.038 52.048 52.037 0.083 0.000 1.420 875 A CB -0.752 18.378 19.000 0.217 0.000 1.063 875 A HN 0.200 nan 8.150 nan 0.000 0.630 876 K N 0.000 120.263 120.400 -0.228 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 876 K CA 0.000 55.938 56.287 -0.582 0.000 0.838 876 K CB 0.000 32.197 32.500 -0.505 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543