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 1l3v_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 52.033 52.037 -0.006 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 K N 1.548 121.953 120.400 0.008 0.000 2.156 298 K HA 0.906 5.224 4.320 -0.003 0.000 0.250 298 K C -0.149 176.479 176.600 0.046 0.000 0.955 298 K CA -0.009 56.296 56.287 0.031 0.000 0.855 298 K CB 1.423 33.934 32.500 0.019 0.000 1.101 298 K HN 1.298 nan 8.250 nan 0.000 0.434 299 M N 2.168 121.828 119.600 0.101 0.000 2.188 299 M HA 0.575 5.053 4.480 -0.003 0.000 0.357 299 M C 0.244 176.648 176.300 0.174 0.000 1.204 299 M CA -0.534 54.840 55.300 0.122 0.000 1.095 299 M CB 1.307 33.989 32.600 0.136 0.000 1.604 299 M HN 0.832 nan 8.290 nan 0.000 0.464 300 A N 5.100 127.968 122.820 0.080 0.000 2.425 300 A HA 0.618 4.937 4.320 -0.003 0.000 0.249 300 A C -0.842 176.804 177.584 0.104 0.000 1.084 300 A CA -0.159 51.876 52.037 -0.003 0.000 0.781 300 A CB -0.203 18.769 19.000 -0.047 0.000 1.019 300 A HN 0.936 nan 8.150 nan 0.000 0.490 301 F N -1.428 118.460 119.950 -0.103 0.000 2.746 301 F HA 0.541 5.065 4.527 -0.006 0.000 0.311 301 F C -0.698 175.036 175.800 -0.111 0.000 1.135 301 F CA -0.775 57.138 58.000 -0.144 0.000 0.954 301 F CB 0.657 39.603 39.000 -0.089 0.000 1.276 301 F HN 0.331 nan 8.300 nan 0.000 0.440 302 T N 3.427 118.009 114.554 0.047 0.000 2.743 302 T HA 0.401 4.749 4.350 -0.003 0.000 0.293 302 T C -0.388 174.506 174.700 0.324 0.000 0.945 302 T CA -0.323 61.812 62.100 0.060 0.000 1.030 302 T CB 1.032 69.938 68.868 0.063 0.000 0.912 302 T HN 0.753 nan 8.240 nan 0.000 0.483 303 L N 3.978 125.338 121.223 0.228 0.000 2.397 303 L HA 0.528 4.866 4.340 -0.003 0.000 0.263 303 L C 0.588 177.604 176.870 0.242 0.000 1.136 303 L CA -0.633 54.432 54.840 0.375 0.000 1.019 303 L CB -0.346 41.875 42.059 0.269 0.000 1.352 303 L HN 0.723 nan 8.230 nan 0.000 0.420 304 A N 2.383 125.342 122.820 0.233 0.000 2.425 304 A HA 0.154 4.472 4.320 -0.003 0.000 0.249 304 A C 0.530 178.153 177.584 0.066 0.000 1.084 304 A CA -0.295 51.817 52.037 0.124 0.000 0.781 304 A CB 0.230 19.289 19.000 0.098 0.000 1.019 304 A HN 0.719 nan 8.150 nan 0.000 0.490 305 D N 0.047 120.467 120.400 0.034 0.000 2.360 305 D HA 0.110 4.748 4.640 -0.003 0.000 0.210 305 D C 0.668 176.952 176.300 -0.026 0.000 1.047 305 D CA 0.640 54.647 54.000 0.011 0.000 0.854 305 D CB 0.412 41.222 40.800 0.017 0.000 0.936 305 D HN 0.604 nan 8.370 nan 0.000 0.514 306 R N 0.225 120.701 120.500 -0.040 0.000 2.739 306 R HA 0.381 4.719 4.340 -0.003 0.000 0.271 306 R C -1.617 174.622 176.300 -0.101 0.000 1.010 306 R CA -0.578 55.482 56.100 -0.066 0.000 0.897 306 R CB 1.857 32.132 30.300 -0.042 0.000 1.236 306 R HN -0.276 nan 8.270 nan 0.000 0.466 307 V N 2.541 122.380 119.914 -0.126 0.000 2.498 307 V HA 0.318 4.436 4.120 -0.003 0.000 0.279 307 V C 0.425 176.441 176.094 -0.130 0.000 1.048 307 V CA -0.159 62.044 62.300 -0.162 0.000 0.967 307 V CB 1.180 32.921 31.823 -0.136 0.000 0.988 307 V HN 0.934 nan 8.190 nan 0.000 0.473 308 T N 0.126 114.571 114.554 -0.182 0.000 2.942 308 T HA 0.403 4.751 4.350 -0.003 0.000 0.289 308 T C 0.808 175.394 174.700 -0.190 0.000 1.044 308 T CA -0.462 61.546 62.100 -0.154 0.000 1.023 308 T CB 1.926 70.711 68.868 -0.137 0.000 1.123 308 T HN 0.678 nan 8.240 nan 0.000 0.512 309 E N 0.449 120.569 120.200 -0.134 0.000 2.153 309 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 309 E C 1.714 178.228 176.600 -0.143 0.000 0.988 309 E CA 1.635 57.962 56.400 -0.121 0.000 0.811 309 E CB -0.083 29.576 29.700 -0.068 0.000 0.746 309 E HN 0.878 nan 8.360 nan 0.000 0.466 310 E N -0.210 119.895 120.200 -0.159 0.000 2.472 310 E HA -0.156 4.193 4.350 -0.003 0.000 0.200 310 E C 1.694 178.190 176.600 -0.172 0.000 1.046 310 E CA 0.679 57.038 56.400 -0.070 0.000 0.871 310 E CB -0.134 29.484 29.700 -0.137 0.000 0.806 310 E HN 0.379 nan 8.360 nan 0.000 0.533 311 M N 0.539 119.837 119.600 -0.504 0.000 2.556 311 M HA 0.138 4.616 4.480 -0.003 0.000 0.245 311 M C 0.812 176.664 176.300 -0.747 0.000 1.128 311 M CA 0.548 55.368 55.300 -0.799 0.000 1.069 311 M CB 0.358 32.453 32.600 -0.843 0.000 1.469 311 M HN 0.125 nan 8.290 nan 0.000 0.494 312 L N 0.147 121.016 121.223 -0.590 0.000 3.094 312 L HA 0.444 4.782 4.340 -0.003 0.000 0.254 312 L C 0.732 177.481 176.870 -0.202 0.000 1.298 312 L CA -0.804 53.540 54.840 -0.828 0.000 1.050 312 L CB -0.478 41.281 42.059 -0.501 0.000 1.420 312 L HN 0.027 nan 8.230 nan 0.000 0.548 313 A N 0.569 123.354 122.820 -0.058 0.000 2.429 313 A HA 0.081 4.399 4.320 -0.003 0.000 0.242 313 A C 0.848 178.627 177.584 0.326 0.000 1.088 313 A CA 0.147 52.259 52.037 0.124 0.000 0.784 313 A CB 0.170 19.172 19.000 0.003 0.000 1.038 313 A HN 0.544 nan 8.150 nan 0.000 0.501 314 D N -1.122 119.421 120.400 0.238 0.000 2.323 314 D HA 0.237 4.875 4.640 -0.003 0.000 0.239 314 D C -0.005 176.411 176.300 0.193 0.000 1.129 314 D CA 0.238 54.371 54.000 0.221 0.000 0.865 314 D CB -0.031 40.845 40.800 0.126 0.000 0.913 314 D HN 0.305 nan 8.370 nan 0.000 0.517 315 K N 0.099 120.652 120.400 0.255 0.000 2.589 315 K HA 0.697 5.015 4.320 -0.003 0.000 0.253 315 K C -1.929 174.921 176.600 0.417 0.000 0.974 315 K CA -0.445 56.012 56.287 0.283 0.000 0.835 315 K CB 1.739 34.382 32.500 0.238 0.000 1.272 315 K HN 0.051 nan 8.250 nan 0.000 0.444 316 A N 2.058 125.161 122.820 0.470 0.000 2.597 316 A HA 0.795 5.113 4.320 -0.003 0.000 0.292 316 A C -1.581 176.276 177.584 0.456 0.000 1.057 316 A CA -0.440 51.871 52.037 0.456 0.000 0.674 316 A CB 1.151 20.358 19.000 0.344 0.000 1.278 316 A HN 0.867 nan 8.150 nan 0.000 0.416 317 A N 0.471 123.539 122.820 0.413 0.000 2.289 317 A HA 0.656 4.975 4.320 -0.003 0.000 0.298 317 A C -0.661 177.072 177.584 0.249 0.000 1.208 317 A CA -0.222 52.027 52.037 0.354 0.000 0.845 317 A CB 0.279 19.503 19.000 0.375 0.000 1.125 317 A HN 1.902 nan 8.150 nan 0.000 0.517 318 L N 3.596 124.961 121.223 0.236 0.000 2.365 318 L HA 0.732 5.071 4.340 -0.003 0.000 0.273 318 L C -1.076 175.890 176.870 0.160 0.000 1.000 318 L CA -0.314 54.664 54.840 0.229 0.000 0.819 318 L CB 2.186 44.413 42.059 0.280 0.000 1.284 318 L HN 0.387 nan 8.230 nan 0.000 0.418 319 V N 5.588 125.585 119.914 0.139 0.000 2.444 319 V HA 0.508 4.627 4.120 -0.003 0.000 0.294 319 V C -0.706 175.447 176.094 0.099 0.000 1.022 319 V CA -0.584 61.776 62.300 0.099 0.000 0.850 319 V CB 1.875 33.734 31.823 0.061 0.000 0.992 319 V HN 0.505 nan 8.190 nan 0.000 0.426 320 V N 3.898 123.864 119.914 0.085 0.000 2.276 320 V HA 0.324 4.442 4.120 -0.003 0.000 0.268 320 V C 0.018 176.143 176.094 0.053 0.000 1.032 320 V CA -0.635 61.709 62.300 0.073 0.000 0.810 320 V CB 1.261 33.127 31.823 0.072 0.000 1.060 320 V HN 0.930 nan 8.190 nan 0.000 0.446 321 E N 3.278 123.515 120.200 0.062 0.000 2.299 321 E HA 0.313 4.661 4.350 -0.003 0.000 0.272 321 E C -0.735 175.884 176.600 0.032 0.000 1.043 321 E CA 0.212 56.651 56.400 0.065 0.000 0.895 321 E CB 1.075 30.845 29.700 0.116 0.000 1.011 321 E HN 0.414 nan 8.360 nan 0.000 0.432 322 V N 6.514 126.437 119.914 0.014 0.000 2.349 322 V HA 0.098 4.216 4.120 -0.003 0.000 0.284 322 V C 0.831 176.900 176.094 -0.043 0.000 1.014 322 V CA -0.538 61.760 62.300 -0.002 0.000 0.826 322 V CB 1.435 33.275 31.823 0.028 0.000 1.009 322 V HN 0.689 nan 8.190 nan 0.000 0.431 323 V N 2.460 122.295 119.914 -0.132 0.000 2.488 323 V HA 0.009 4.127 4.120 -0.003 0.000 0.246 323 V C 1.288 177.291 176.094 -0.151 0.000 1.046 323 V CA 0.984 63.122 62.300 -0.271 0.000 1.053 323 V CB -0.192 31.348 31.823 -0.472 0.000 0.679 323 V HN 0.803 nan 8.190 nan 0.000 0.458 324 E N 1.058 121.205 120.200 -0.088 0.000 2.465 324 E HA -0.043 4.305 4.350 -0.003 0.000 0.260 324 E C 1.253 177.836 176.600 -0.028 0.000 0.980 324 E CA 0.114 56.479 56.400 -0.058 0.000 0.927 324 E CB 0.612 30.281 29.700 -0.052 0.000 0.934 324 E HN 0.469 nan 8.360 nan 0.000 0.459 325 E N 1.904 122.084 120.200 -0.033 0.000 2.058 325 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 325 E C 0.694 177.247 176.600 -0.079 0.000 0.997 325 E CA 0.851 57.237 56.400 -0.022 0.000 0.801 325 E CB 0.053 29.739 29.700 -0.024 0.000 0.746 325 E HN 0.315 nan 8.360 nan 0.000 0.450 326 N N 0.687 119.313 118.700 -0.123 0.000 2.415 326 N HA -0.035 4.703 4.740 -0.003 0.000 0.246 326 N C 0.032 175.409 175.510 -0.222 0.000 1.078 326 N CA -0.077 52.827 53.050 -0.242 0.000 0.942 326 N CB 0.390 38.792 38.487 -0.141 0.000 1.140 326 N HN 0.058 nan 8.380 nan 0.000 0.501 327 Y N 1.367 121.584 120.300 -0.137 0.000 2.529 327 Y HA 0.251 4.799 4.550 -0.003 0.000 0.290 327 Y C 0.350 176.107 175.900 -0.237 0.000 1.177 327 Y CA -0.436 57.565 58.100 -0.166 0.000 1.305 327 Y CB -0.875 37.505 38.460 -0.134 0.000 1.047 327 Y HN 0.376 nan 8.280 nan 0.000 0.522 328 H N 2.933 121.941 119.070 -0.105 0.000 3.026 328 H HA 0.014 4.569 4.556 -0.003 0.000 0.289 328 H C 0.317 175.079 175.328 -0.943 0.000 1.022 328 H CA 0.990 56.804 56.048 -0.388 0.000 1.477 328 H CB 0.341 29.947 29.762 -0.259 0.000 1.510 328 H HN 0.356 nan 8.280 nan 0.000 0.535 329 D N 0.938 120.471 120.400 -1.446 0.000 2.837 329 D HA -0.176 4.462 4.640 -0.003 0.000 0.230 329 D C -0.182 175.898 176.300 -0.366 0.000 1.152 329 D CA 0.874 54.312 54.000 -0.938 0.000 0.736 329 D CB -0.740 39.364 40.800 -1.160 0.000 1.084 329 D HN 0.749 nan 8.370 nan 0.000 0.429 330 A N -0.125 122.563 122.820 -0.220 0.000 2.279 330 A HA 0.705 5.024 4.320 -0.003 0.000 0.303 330 A C -2.189 175.370 177.584 -0.041 0.000 1.108 330 A CA -1.052 50.923 52.037 -0.103 0.000 0.830 330 A CB 0.729 19.696 19.000 -0.055 0.000 1.106 330 A HN 0.089 nan 8.150 nan 0.000 0.493 331 P HA 0.337 nan 4.420 nan 0.000 0.275 331 P C -0.960 176.341 177.300 0.002 0.000 1.228 331 P CA 0.135 63.230 63.100 -0.009 0.000 0.786 331 P CB 0.470 32.163 31.700 -0.013 0.000 0.927 332 I N 2.790 123.368 120.570 0.014 0.000 2.307 332 I HA 0.057 4.225 4.170 -0.003 0.000 0.289 332 I C 1.443 177.575 176.117 0.024 0.000 1.021 332 I CA -0.508 60.803 61.300 0.020 0.000 1.224 332 I CB 1.498 39.514 38.000 0.026 0.000 1.376 332 I HN 0.205 nan 8.210 nan 0.000 0.470 333 V N 3.076 123.011 119.914 0.036 0.000 3.306 333 V HA 0.455 4.573 4.120 -0.003 0.000 0.264 333 V C 0.733 176.898 176.094 0.119 0.000 1.149 333 V CA 0.703 63.044 62.300 0.069 0.000 1.143 333 V CB -0.476 31.389 31.823 0.071 0.000 0.767 333 V HN 0.806 nan 8.190 nan 0.000 0.476 334 G N -0.661 108.192 108.800 0.088 0.000 2.519 334 G HA2 0.605 4.563 3.960 -0.003 0.000 0.292 334 G HA3 0.605 4.563 3.960 -0.003 0.000 0.292 334 G C -1.725 173.144 174.900 -0.052 0.000 1.507 334 G CA -0.733 44.402 45.100 0.059 0.000 0.806 334 G HN 0.181 nan 8.290 nan 0.000 0.523 335 I N 0.349 120.737 120.570 -0.304 0.000 2.647 335 I HA 0.717 4.885 4.170 -0.003 0.000 0.295 335 I C 0.075 176.064 176.117 -0.214 0.000 1.078 335 I CA -1.033 60.149 61.300 -0.197 0.000 1.048 335 I CB 2.321 40.184 38.000 -0.230 0.000 1.239 335 I HN 0.811 nan 8.210 nan 0.000 0.421 336 A N 5.459 128.272 122.820 -0.013 0.000 2.422 336 A HA 0.882 5.200 4.320 -0.003 0.000 0.302 336 A C -1.391 176.246 177.584 0.088 0.000 1.041 336 A CA -0.518 51.543 52.037 0.040 0.000 0.708 336 A CB 1.874 20.908 19.000 0.056 0.000 1.257 336 A HN 0.391 nan 8.150 nan 0.000 0.414 337 V N 1.978 121.961 119.914 0.116 0.000 2.638 337 V HA 0.602 4.720 4.120 -0.003 0.000 0.306 337 V C -0.818 175.360 176.094 0.141 0.000 1.052 337 V CA -0.520 61.860 62.300 0.134 0.000 0.885 337 V CB 1.861 33.722 31.823 0.062 0.000 0.999 337 V HN 0.741 nan 8.190 nan 0.000 0.424 338 V N 5.154 125.059 119.914 -0.014 0.000 2.525 338 V HA 0.654 4.772 4.120 -0.003 0.000 0.299 338 V C -0.502 175.203 176.094 -0.649 0.000 1.034 338 V CA -0.493 61.643 62.300 -0.273 0.000 0.863 338 V CB 1.847 33.463 31.823 -0.345 0.000 0.999 338 V HN 1.132 nan 8.190 nan 0.000 0.423 339 N N 2.276 120.579 118.700 -0.662 0.000 3.387 339 N HA 0.289 5.027 4.740 -0.003 0.000 0.322 339 N C 0.739 175.902 175.510 -0.578 0.000 1.588 339 N CA -0.391 52.166 53.050 -0.821 0.000 0.778 339 N CB 0.554 38.881 38.487 -0.267 0.000 1.883 339 N HN 0.516 nan 8.380 nan 0.000 0.628 340 E N -1.024 119.022 120.200 -0.258 0.000 2.265 340 E HA -0.231 4.117 4.350 -0.003 0.000 0.196 340 E C 0.356 176.924 176.600 -0.054 0.000 0.996 340 E CA 1.397 57.753 56.400 -0.074 0.000 0.832 340 E CB -0.633 29.033 29.700 -0.056 0.000 0.756 340 E HN 0.709 nan 8.360 nan 0.000 0.491 341 H N 0.307 119.412 119.070 0.057 0.000 2.539 341 H HA 0.322 4.876 4.556 -0.004 0.000 0.267 341 H C 0.794 176.151 175.328 0.050 0.000 0.982 341 H CA -0.327 55.782 56.048 0.101 0.000 1.146 341 H CB 0.830 30.698 29.762 0.176 0.000 1.382 341 H HN 0.367 nan 8.280 nan 0.000 0.577 342 G N 0.422 109.224 108.800 0.003 0.000 2.315 342 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.296 342 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.296 342 G C -1.517 173.093 174.900 -0.483 0.000 1.289 342 G CA -1.242 43.692 45.100 -0.277 0.000 0.996 342 G HN 0.169 nan 8.290 nan 0.000 0.487 343 R N -0.603 119.502 120.500 -0.659 0.000 2.514 343 R HA 0.721 5.059 4.340 -0.003 0.000 0.301 343 R C -1.353 174.562 176.300 -0.641 0.000 0.962 343 R CA -0.477 55.355 56.100 -0.445 0.000 0.882 343 R CB 1.407 31.616 30.300 -0.153 0.000 1.143 343 R HN 0.322 nan 8.270 nan 0.000 0.452 344 F N 1.694 121.667 119.950 0.039 0.000 2.588 344 F HA 0.468 4.996 4.527 0.002 0.000 0.310 344 F C -0.598 175.249 175.800 0.078 0.000 1.082 344 F CA -1.166 56.886 58.000 0.087 0.000 0.929 344 F CB 1.477 40.474 39.000 -0.005 0.000 1.254 344 F HN 0.353 nan 8.300 nan 0.000 0.455 345 F N 3.452 123.517 119.950 0.191 0.000 2.495 345 F HA 0.835 5.360 4.527 -0.003 0.000 0.327 345 F C -1.795 174.037 175.800 0.053 0.000 1.103 345 F CA -0.980 57.047 58.000 0.045 0.000 0.949 345 F CB 1.131 40.127 39.000 -0.008 0.000 1.142 345 F HN 0.344 nan 8.300 nan 0.000 0.457 346 L N 6.139 126.788 121.223 -0.957 0.000 2.408 346 L HA 0.548 4.886 4.340 -0.003 0.000 0.268 346 L C -0.438 175.881 176.870 -0.917 0.000 0.986 346 L CA -1.007 53.404 54.840 -0.714 0.000 0.820 346 L CB 2.256 43.971 42.059 -0.573 0.000 1.303 346 L HN 0.576 nan 8.230 nan 0.000 0.411 347 R N 3.545 123.763 120.500 -0.470 0.000 2.442 347 R HA 0.124 4.462 4.340 -0.003 0.000 0.291 347 R C -1.483 174.670 176.300 -0.246 0.000 1.069 347 R CA -1.400 54.549 56.100 -0.251 0.000 1.022 347 R CB 0.738 31.015 30.300 -0.038 0.000 0.976 347 R HN 0.393 nan 8.270 nan 0.000 0.443 348 P HA -0.265 nan 4.420 nan 0.000 0.215 348 P C 0.800 178.048 177.300 -0.086 0.000 1.157 348 P CA 1.526 64.551 63.100 -0.125 0.000 0.868 348 P CB 0.125 31.793 31.700 -0.053 0.000 0.788 349 E N 0.582 120.751 120.200 -0.052 0.000 2.130 349 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 349 E C 1.803 178.375 176.600 -0.046 0.000 0.998 349 E CA 2.446 58.828 56.400 -0.030 0.000 0.806 349 E CB -1.753 27.939 29.700 -0.012 0.000 0.738 349 E HN 0.392 nan 8.360 nan 0.000 0.459 350 T N -1.453 113.052 114.554 -0.081 0.000 2.939 350 T HA 0.324 4.672 4.350 -0.003 0.000 0.254 350 T C 2.240 176.857 174.700 -0.139 0.000 1.041 350 T CA 1.043 63.089 62.100 -0.091 0.000 1.142 350 T CB -0.170 68.642 68.868 -0.093 0.000 0.874 350 T HN 0.256 nan 8.240 nan 0.000 0.452 351 A N 2.034 124.701 122.820 -0.253 0.000 1.877 351 A HA 0.213 4.531 4.320 -0.003 0.000 0.216 351 A C 2.378 179.877 177.584 -0.142 0.000 1.186 351 A CA 1.326 53.094 52.037 -0.448 0.000 0.620 351 A CB -1.023 17.446 19.000 -0.885 0.000 0.822 351 A HN 0.541 nan 8.150 nan 0.000 0.443 352 L N -0.995 120.205 121.223 -0.038 0.000 2.551 352 L HA -0.054 4.284 4.340 -0.003 0.000 0.228 352 L C 2.401 179.317 176.870 0.077 0.000 1.153 352 L CA 0.618 55.519 54.840 0.100 0.000 0.851 352 L CB -0.308 41.794 42.059 0.072 0.000 0.959 352 L HN 0.470 nan 8.230 nan 0.000 0.451 353 A N -1.331 121.509 122.820 0.033 0.000 2.303 353 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 353 A C 0.462 178.069 177.584 0.038 0.000 1.205 353 A CA -0.213 51.842 52.037 0.031 0.000 0.875 353 A CB -0.130 18.876 19.000 0.009 0.000 0.910 353 A HN 0.274 nan 8.150 nan 0.000 0.501 354 D N 0.093 120.524 120.400 0.053 0.000 2.325 354 D HA 0.336 4.974 4.640 -0.003 0.000 0.251 354 D C -1.683 174.682 176.300 0.108 0.000 1.196 354 D CA -1.679 52.360 54.000 0.065 0.000 0.866 354 D CB 1.344 42.178 40.800 0.056 0.000 1.101 354 D HN -0.008 nan 8.370 nan 0.000 0.476 355 P HA -0.187 nan 4.420 nan 0.000 0.216 355 P C 0.933 178.282 177.300 0.081 0.000 1.150 355 P CA 1.256 64.395 63.100 0.066 0.000 0.837 355 P CB 0.184 31.909 31.700 0.041 0.000 0.786 356 Q N -1.959 117.893 119.800 0.088 0.000 2.079 356 Q HA -0.155 4.183 4.340 -0.003 0.000 0.200 356 Q C 2.074 178.163 176.000 0.149 0.000 0.974 356 Q CA 1.166 57.025 55.803 0.093 0.000 0.840 356 Q CB -0.737 28.038 28.738 0.062 0.000 0.898 356 Q HN 0.237 nan 8.270 nan 0.000 0.430 357 F N 1.082 121.050 119.950 0.030 0.000 2.134 357 F HA -0.186 4.339 4.527 -0.004 0.000 0.299 357 F C 2.048 177.942 175.800 0.157 0.000 1.097 357 F CA 0.928 58.971 58.000 0.071 0.000 1.264 357 F CB -0.106 38.891 39.000 -0.005 0.000 1.001 357 F HN -0.212 nan 8.300 nan 0.000 0.479 358 V N 0.298 120.310 119.914 0.164 0.000 2.407 358 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 358 V C 2.687 178.772 176.094 -0.014 0.000 1.055 358 V CA 1.725 64.059 62.300 0.057 0.000 1.049 358 V CB -1.499 30.374 31.823 0.082 0.000 0.662 358 V HN 0.461 nan 8.190 nan 0.000 0.455 359 A N -1.028 121.807 122.820 0.025 0.000 1.930 359 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 359 A C 1.946 179.527 177.584 -0.005 0.000 1.175 359 A CA 1.742 53.783 52.037 0.008 0.000 0.627 359 A CB -0.840 18.181 19.000 0.035 0.000 0.815 359 A HN 0.732 nan 8.150 nan 0.000 0.443 360 W N 0.764 121.953 121.300 -0.185 0.000 2.358 360 W HA -0.148 4.510 4.660 -0.003 0.000 0.303 360 W C 1.701 178.056 176.519 -0.273 0.000 1.208 360 W CA 1.833 59.044 57.345 -0.223 0.000 1.274 360 W CB -0.345 28.948 29.460 -0.280 0.000 1.138 360 W HN 0.244 nan 8.180 nan 0.000 0.515 361 L N 0.259 121.292 121.223 -0.317 0.000 2.042 361 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 361 L C 2.484 179.126 176.870 -0.381 0.000 1.076 361 L CA 1.594 56.156 54.840 -0.464 0.000 0.749 361 L CB -1.399 40.477 42.059 -0.305 0.000 0.893 361 L HN 0.254 nan 8.230 nan 0.000 0.432 362 G N -1.861 106.789 108.800 -0.250 0.000 2.985 362 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.209 362 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.209 362 G C 0.222 175.006 174.900 -0.193 0.000 1.165 362 G CA -0.201 44.782 45.100 -0.194 0.000 0.776 362 G HN 0.152 nan 8.290 nan 0.000 0.541 363 D N 0.775 121.029 120.400 -0.244 0.000 2.336 363 D HA 0.124 4.762 4.640 -0.003 0.000 0.249 363 D C 1.213 177.374 176.300 -0.232 0.000 1.213 363 D CA -0.390 53.490 54.000 -0.200 0.000 0.870 363 D CB 1.343 42.039 40.800 -0.174 0.000 1.076 363 D HN 0.103 nan 8.370 nan 0.000 0.483 364 E N 1.954 122.057 120.200 -0.161 0.000 2.333 364 E HA -0.149 4.200 4.350 -0.003 0.000 0.198 364 E C 1.492 178.018 176.600 -0.124 0.000 1.007 364 E CA 1.379 57.694 56.400 -0.143 0.000 0.845 364 E CB 0.033 29.673 29.700 -0.100 0.000 0.766 364 E HN 0.519 nan 8.360 nan 0.000 0.507 365 T N -2.427 112.061 114.554 -0.109 0.000 3.100 365 T HA 0.112 4.460 4.350 -0.003 0.000 0.253 365 T C 0.567 175.220 174.700 -0.079 0.000 1.118 365 T CA -0.200 61.857 62.100 -0.072 0.000 1.058 365 T CB 0.098 68.942 68.868 -0.039 0.000 0.953 365 T HN -0.177 nan 8.240 nan 0.000 0.515 366 K N 2.844 123.144 120.400 -0.166 0.000 2.266 366 K HA 0.339 4.657 4.320 -0.003 0.000 0.274 366 K C -0.349 176.097 176.600 -0.257 0.000 1.090 366 K CA -0.359 55.804 56.287 -0.206 0.000 0.925 366 K CB 1.064 33.256 32.500 -0.514 0.000 1.225 366 K HN 0.178 nan 8.250 nan 0.000 0.458 367 K N 2.686 123.032 120.400 -0.090 0.000 2.276 367 K HA 0.233 4.551 4.320 -0.003 0.000 0.283 367 K C -0.065 176.528 176.600 -0.012 0.000 1.044 367 K CA -0.499 55.753 56.287 -0.058 0.000 0.944 367 K CB 0.717 33.220 32.500 0.005 0.000 1.012 367 K HN 0.253 nan 8.250 nan 0.000 0.472 368 K N 0.599 120.974 120.400 -0.042 0.000 2.316 368 K HA 0.395 4.713 4.320 -0.003 0.000 0.251 368 K C -0.670 175.995 176.600 0.108 0.000 0.934 368 K CA -0.461 55.850 56.287 0.039 0.000 0.802 368 K CB 1.955 34.411 32.500 -0.073 0.000 1.171 368 K HN 0.300 nan 8.250 nan 0.000 0.426 369 S N 2.592 118.412 115.700 0.200 0.000 2.454 369 S HA 0.653 5.121 4.470 -0.003 0.000 0.306 369 S C -0.654 174.077 174.600 0.219 0.000 1.100 369 S CA -0.789 57.574 58.200 0.272 0.000 1.087 369 S CB 0.467 63.866 63.200 0.332 0.000 1.019 369 S HN 0.467 nan 8.310 nan 0.000 0.480 370 M N 1.860 121.545 119.600 0.141 0.000 2.948 370 M HA 0.571 5.049 4.480 -0.003 0.000 0.278 370 M C -1.677 174.656 176.300 0.055 0.000 1.293 370 M CA -0.715 54.643 55.300 0.097 0.000 0.777 370 M CB 1.686 34.309 32.600 0.038 0.000 1.713 370 M HN 0.603 nan 8.290 nan 0.000 0.444 371 F N 1.647 121.555 119.950 -0.069 0.000 2.499 371 F HA 0.357 4.883 4.527 -0.002 0.000 0.333 371 F C -0.443 175.307 175.800 -0.083 0.000 1.138 371 F CA -0.139 57.802 58.000 -0.099 0.000 0.945 371 F CB 0.836 39.795 39.000 -0.068 0.000 1.181 371 F HN 0.707 nan 8.300 nan 0.000 0.435 372 D N 3.397 123.539 120.400 -0.431 0.000 2.848 372 D HA -0.210 4.428 4.640 -0.003 0.000 0.245 372 D C 0.947 177.155 176.300 -0.154 0.000 1.122 372 D CA 1.016 54.855 54.000 -0.270 0.000 0.769 372 D CB -0.712 40.029 40.800 -0.099 0.000 1.025 372 D HN 0.608 nan 8.370 nan 0.000 0.423 373 S N 0.384 115.984 115.700 -0.167 0.000 2.447 373 S HA -0.201 4.268 4.470 -0.003 0.000 0.233 373 S C 1.830 176.330 174.600 -0.168 0.000 1.006 373 S CA 1.292 59.411 58.200 -0.136 0.000 0.957 373 S CB 0.086 63.211 63.200 -0.125 0.000 0.773 373 S HN 0.543 nan 8.310 nan 0.000 0.507 374 K N 1.849 122.139 120.400 -0.183 0.000 2.057 374 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 374 K C 2.505 178.856 176.600 -0.415 0.000 1.050 374 K CA 1.111 57.277 56.287 -0.201 0.000 0.935 374 K CB -0.230 32.205 32.500 -0.109 0.000 0.715 374 K HN 0.448 nan 8.250 nan 0.000 0.439 375 R N 0.280 120.466 120.500 -0.523 0.000 2.080 375 R HA -0.164 4.174 4.340 -0.003 0.000 0.236 375 R C 2.117 178.071 176.300 -0.576 0.000 1.137 375 R CA 1.695 57.231 56.100 -0.941 0.000 0.943 375 R CB -0.465 29.589 30.300 -0.410 0.000 0.846 375 R HN 0.273 nan 8.270 nan 0.000 0.431 376 A N 0.788 123.438 122.820 -0.283 0.000 1.877 376 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 376 A C 2.445 179.935 177.584 -0.157 0.000 1.186 376 A CA 1.709 53.652 52.037 -0.157 0.000 0.620 376 A CB -0.970 17.981 19.000 -0.081 0.000 0.822 376 A HN 0.590 nan 8.150 nan 0.000 0.443 377 A N -0.572 122.140 122.820 -0.181 0.000 1.883 377 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 377 A C 2.258 179.742 177.584 -0.165 0.000 1.186 377 A CA 2.053 53.992 52.037 -0.162 0.000 0.624 377 A CB -1.037 17.872 19.000 -0.153 0.000 0.822 377 A HN 0.433 nan 8.150 nan 0.000 0.444 378 V N -0.320 119.489 119.914 -0.176 0.000 2.358 378 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 378 V C 3.047 179.231 176.094 0.150 0.000 1.047 378 V CA 1.837 64.125 62.300 -0.019 0.000 1.035 378 V CB -1.207 30.671 31.823 0.092 0.000 0.658 378 V HN 0.626 nan 8.190 nan 0.000 0.452 379 A N -0.318 122.528 122.820 0.043 0.000 1.933 379 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 379 A C 2.207 179.861 177.584 0.117 0.000 1.175 379 A CA 1.739 53.854 52.037 0.130 0.000 0.628 379 A CB -0.495 18.520 19.000 0.024 0.000 0.814 379 A HN 0.515 nan 8.150 nan 0.000 0.444 380 L N -1.057 120.172 121.223 0.010 0.000 2.109 380 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 380 L C 2.524 179.345 176.870 -0.081 0.000 1.086 380 L CA 1.354 56.184 54.840 -0.018 0.000 0.760 380 L CB -0.354 41.673 42.059 -0.053 0.000 0.910 380 L HN 0.331 nan 8.230 nan 0.000 0.437 381 K N -0.609 119.651 120.400 -0.233 0.000 2.063 381 K HA -0.210 4.109 4.320 -0.003 0.000 0.208 381 K C 1.878 178.195 176.600 -0.472 0.000 1.048 381 K CA 1.753 57.668 56.287 -0.619 0.000 0.928 381 K CB -0.249 31.452 32.500 -1.332 0.000 0.713 381 K HN 0.262 nan 8.250 nan 0.000 0.442 382 W N 1.299 122.516 121.300 -0.138 0.000 2.468 382 W HA -0.092 4.566 4.660 -0.003 0.000 0.262 382 W C 1.389 177.957 176.519 0.082 0.000 1.241 382 W CA 0.736 58.185 57.345 0.172 0.000 1.232 382 W CB 0.190 29.771 29.460 0.201 0.000 1.124 382 W HN -0.048 nan 8.180 nan 0.000 0.597 383 K N -0.341 120.182 120.400 0.204 0.000 2.372 383 K HA 0.242 4.560 4.320 -0.003 0.000 0.200 383 K C 1.228 177.865 176.600 0.062 0.000 1.022 383 K CA 0.490 56.854 56.287 0.129 0.000 1.125 383 K CB 0.335 32.894 32.500 0.098 0.000 0.855 383 K HN 0.031 nan 8.250 nan 0.000 0.524 384 G N 2.058 110.867 108.800 0.016 0.000 2.198 384 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.260 384 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.260 384 G C -0.047 174.829 174.900 -0.041 0.000 1.025 384 G CA 0.080 45.168 45.100 -0.020 0.000 0.769 384 G HN 0.285 nan 8.290 nan 0.000 0.507 385 I N -0.049 120.483 120.570 -0.062 0.000 2.433 385 I HA 0.387 4.556 4.170 -0.003 0.000 0.292 385 I C 0.248 176.301 176.117 -0.106 0.000 1.001 385 I CA -0.786 60.480 61.300 -0.057 0.000 1.119 385 I CB 1.945 39.937 38.000 -0.013 0.000 1.289 385 I HN 0.158 nan 8.210 nan 0.000 0.438 386 E N 5.725 125.861 120.200 -0.106 0.000 2.197 386 E HA 0.376 4.724 4.350 -0.003 0.000 0.281 386 E C -1.521 174.994 176.600 -0.141 0.000 0.995 386 E CA -0.851 55.470 56.400 -0.131 0.000 0.808 386 E CB 1.745 31.375 29.700 -0.117 0.000 1.093 386 E HN 0.351 nan 8.360 nan 0.000 0.394 387 L N 5.634 126.766 121.223 -0.152 0.000 2.287 387 L HA 0.425 4.763 4.340 -0.003 0.000 0.287 387 L C -1.444 175.321 176.870 -0.176 0.000 1.022 387 L CA -0.188 54.549 54.840 -0.172 0.000 0.814 387 L CB 0.792 42.760 42.059 -0.152 0.000 1.217 387 L HN 0.661 nan 8.230 nan 0.000 0.420 388 C N 2.217 121.389 119.300 -0.214 0.000 3.044 388 C HA 0.817 5.275 4.460 -0.003 0.000 0.315 388 C C 1.084 175.936 174.990 -0.230 0.000 1.320 388 C CA -0.069 58.835 59.018 -0.191 0.000 1.582 388 C CB 1.428 29.065 27.740 -0.171 0.000 2.039 388 C HN 1.082 nan 8.230 nan 0.000 0.466 389 G N 0.391 109.084 108.800 -0.178 0.000 2.148 389 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.254 389 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.254 389 G C -0.098 174.718 174.900 -0.140 0.000 0.981 389 G CA 0.324 45.320 45.100 -0.173 0.000 0.670 389 G HN 0.882 nan 8.290 nan 0.000 0.528 390 V N 2.068 121.910 119.914 -0.119 0.000 2.403 390 V HA 0.360 4.478 4.120 -0.003 0.000 0.265 390 V C 1.585 177.659 176.094 -0.033 0.000 1.034 390 V CA 1.019 63.274 62.300 -0.076 0.000 1.036 390 V CB 0.978 32.749 31.823 -0.087 0.000 1.032 390 V HN 0.801 nan 8.190 nan 0.000 0.478 391 S N 4.075 119.785 115.700 0.016 0.000 2.535 391 S HA 0.262 4.731 4.470 -0.003 0.000 0.214 391 S C -0.099 174.594 174.600 0.155 0.000 0.980 391 S CA -0.135 58.098 58.200 0.055 0.000 0.907 391 S CB 0.098 63.325 63.200 0.046 0.000 0.790 391 S HN 0.568 nan 8.310 nan 0.000 0.510 392 F N 1.565 121.494 119.950 -0.034 0.000 2.605 392 F HA 0.519 5.044 4.527 -0.003 0.000 0.320 392 F C -2.203 173.572 175.800 -0.042 0.000 1.159 392 F CA -0.953 57.028 58.000 -0.031 0.000 0.999 392 F CB 1.701 40.685 39.000 -0.026 0.000 1.258 392 F HN -0.039 nan 8.300 nan 0.000 0.464 393 D N 6.301 126.217 120.400 -0.807 0.000 2.462 393 D HA 0.155 4.793 4.640 -0.003 0.000 0.245 393 D C 0.615 176.313 176.300 -1.003 0.000 1.122 393 D CA -0.298 53.294 54.000 -0.680 0.000 0.864 393 D CB 1.682 42.242 40.800 -0.400 0.000 1.098 393 D HN 0.690 nan 8.370 nan 0.000 0.541 394 L N 5.161 125.836 121.223 -0.912 0.000 2.127 394 L HA -0.126 4.212 4.340 -0.003 0.000 0.211 394 L C 1.841 178.435 176.870 -0.462 0.000 1.089 394 L CA 1.567 56.024 54.840 -0.638 0.000 0.757 394 L CB -0.569 41.412 42.059 -0.130 0.000 0.899 394 L HN 0.533 nan 8.230 nan 0.000 0.434 395 L N -0.874 119.885 121.223 -0.774 0.000 1.994 395 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 395 L C 2.268 178.936 176.870 -0.338 0.000 1.071 395 L CA 1.923 56.245 54.840 -0.864 0.000 0.745 395 L CB -0.687 40.560 42.059 -1.355 0.000 0.892 395 L HN 0.287 nan 8.230 nan 0.000 0.431 396 L N -0.526 120.505 121.223 -0.321 0.000 2.093 396 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 396 L C 2.695 179.568 176.870 0.005 0.000 1.085 396 L CA 1.035 55.810 54.840 -0.107 0.000 0.755 396 L CB -0.996 40.978 42.059 -0.142 0.000 0.904 396 L HN 0.418 nan 8.230 nan 0.000 0.435 397 A N 0.249 123.007 122.820 -0.103 0.000 1.877 397 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 397 A C 2.551 180.304 177.584 0.282 0.000 1.186 397 A CA 1.791 53.884 52.037 0.094 0.000 0.620 397 A CB -0.694 18.366 19.000 0.099 0.000 0.822 397 A HN 0.388 nan 8.150 nan 0.000 0.443 398 A N -1.510 121.483 122.820 0.289 0.000 1.902 398 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 398 A C 2.143 179.894 177.584 0.278 0.000 1.181 398 A CA 1.702 53.991 52.037 0.421 0.000 0.623 398 A CB -0.869 18.363 19.000 0.387 0.000 0.818 398 A HN 0.744 nan 8.150 nan 0.000 0.443 399 Y N 0.719 121.069 120.300 0.084 0.000 2.128 399 Y HA -0.209 4.339 4.550 -0.004 0.000 0.284 399 Y C 1.925 177.865 175.900 0.066 0.000 1.154 399 Y CA 1.927 60.062 58.100 0.059 0.000 1.149 399 Y CB -0.418 38.047 38.460 0.008 0.000 0.976 399 Y HN 0.220 nan 8.280 nan 0.000 0.505 400 L N -0.699 120.518 121.223 -0.011 0.000 2.093 400 L HA -0.225 4.114 4.340 -0.003 0.000 0.208 400 L C 2.503 179.332 176.870 -0.068 0.000 1.085 400 L CA 1.028 55.798 54.840 -0.117 0.000 0.755 400 L CB -0.593 41.470 42.059 0.007 0.000 0.904 400 L HN 0.291 nan 8.230 nan 0.000 0.435 401 L N -0.817 120.425 121.223 0.033 0.000 2.093 401 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 401 L C 0.287 177.209 176.870 0.086 0.000 1.085 401 L CA 0.978 55.843 54.840 0.041 0.000 0.755 401 L CB -0.063 42.018 42.059 0.036 0.000 0.904 401 L HN 0.272 nan 8.230 nan 0.000 0.435 402 D N -2.388 118.054 120.400 0.071 0.000 2.296 402 D HA 0.142 4.780 4.640 -0.003 0.000 0.224 402 D C -2.159 174.179 176.300 0.064 0.000 1.324 402 D CA -1.137 52.930 54.000 0.112 0.000 0.940 402 D CB 1.195 42.055 40.800 0.100 0.000 1.492 402 D HN -0.252 nan 8.370 nan 0.000 0.531 403 P HA -0.020 nan 4.420 nan 0.000 0.220 403 P C 1.121 178.488 177.300 0.112 0.000 1.148 403 P CA 1.011 64.108 63.100 -0.005 0.000 0.803 403 P CB 0.352 31.946 31.700 -0.175 0.000 0.782 404 A N -0.499 122.375 122.820 0.091 0.000 2.066 404 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 404 A C 2.298 179.936 177.584 0.091 0.000 1.157 404 A CA 1.263 53.353 52.037 0.088 0.000 0.670 404 A CB -1.119 17.929 19.000 0.079 0.000 0.804 404 A HN 0.067 nan 8.150 nan 0.000 0.453 405 Q N -0.411 119.449 119.800 0.100 0.000 2.291 405 Q HA 0.052 4.390 4.340 -0.003 0.000 0.206 405 Q C 1.258 177.330 176.000 0.120 0.000 0.976 405 Q CA 1.020 56.883 55.803 0.099 0.000 0.875 405 Q CB -0.781 28.021 28.738 0.108 0.000 0.927 405 Q HN 0.987 nan 8.270 nan 0.000 0.450 406 G N -0.320 108.567 108.800 0.145 0.000 2.249 406 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.273 406 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.273 406 G C -0.168 174.830 174.900 0.162 0.000 1.036 406 G CA 0.282 45.471 45.100 0.148 0.000 0.824 406 G HN 0.268 nan 8.290 nan 0.000 0.504 407 V N 1.402 121.433 119.914 0.196 0.000 2.509 407 V HA 0.239 4.358 4.120 -0.003 0.000 0.297 407 V C 1.186 177.439 176.094 0.264 0.000 1.014 407 V CA 1.257 63.696 62.300 0.233 0.000 1.127 407 V CB 0.960 32.951 31.823 0.281 0.000 0.925 407 V HN 0.649 nan 8.190 nan 0.000 0.480 408 D N 2.033 122.592 120.400 0.266 0.000 2.539 408 D HA 0.150 4.788 4.640 -0.003 0.000 0.232 408 D C -0.125 176.369 176.300 0.323 0.000 1.256 408 D CA -0.134 54.040 54.000 0.291 0.000 0.810 408 D CB 0.575 41.483 40.800 0.180 0.000 1.090 408 D HN 0.660 nan 8.370 nan 0.000 0.519 409 D N -1.527 118.978 120.400 0.176 0.000 2.622 409 D HA 0.071 4.709 4.640 -0.003 0.000 0.255 409 D C 0.933 176.799 176.300 -0.723 0.000 1.246 409 D CA -0.802 53.004 54.000 -0.324 0.000 0.795 409 D CB 1.359 42.100 40.800 -0.097 0.000 1.369 409 D HN -0.249 nan 8.370 nan 0.000 0.425 410 V N 0.814 120.066 119.914 -1.103 0.000 2.324 410 V HA -0.232 3.886 4.120 -0.003 0.000 0.250 410 V C 2.630 178.586 176.094 -0.231 0.000 1.060 410 V CA 2.950 64.817 62.300 -0.721 0.000 1.042 410 V CB -1.158 30.358 31.823 -0.512 0.000 0.650 410 V HN 0.803 nan 8.190 nan 0.000 0.450 411 A N -0.086 122.661 122.820 -0.122 0.000 1.908 411 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 411 A C 2.432 180.050 177.584 0.057 0.000 1.181 411 A CA 2.260 54.307 52.037 0.016 0.000 0.627 411 A CB -0.800 18.225 19.000 0.041 0.000 0.818 411 A HN 0.607 nan 8.150 nan 0.000 0.445 412 A N -0.339 122.510 122.820 0.048 0.000 1.933 412 A HA 0.187 4.505 4.320 -0.003 0.000 0.218 412 A C 2.483 180.165 177.584 0.163 0.000 1.175 412 A CA 2.038 54.138 52.037 0.106 0.000 0.628 412 A CB -0.912 18.159 19.000 0.119 0.000 0.814 412 A HN 1.030 nan 8.150 nan 0.000 0.444 413 A N -0.184 122.743 122.820 0.178 0.000 1.898 413 A HA 0.236 4.554 4.320 -0.003 0.000 0.216 413 A C 2.488 180.261 177.584 0.315 0.000 1.181 413 A CA 1.833 54.036 52.037 0.278 0.000 0.620 413 A CB -0.983 18.149 19.000 0.220 0.000 0.819 413 A HN 1.032 nan 8.150 nan 0.000 0.442 414 A N -0.327 122.601 122.820 0.179 0.000 1.972 414 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 414 A C 2.091 179.839 177.584 0.273 0.000 1.169 414 A CA 1.929 54.095 52.037 0.215 0.000 0.635 414 A CB -0.431 18.675 19.000 0.176 0.000 0.810 414 A HN 0.520 nan 8.150 nan 0.000 0.446 415 K N -0.910 119.616 120.400 0.211 0.000 2.209 415 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 415 K C 1.895 178.583 176.600 0.148 0.000 1.048 415 K CA 1.209 57.595 56.287 0.165 0.000 0.940 415 K CB -0.231 32.340 32.500 0.119 0.000 0.729 415 K HN 0.542 nan 8.250 nan 0.000 0.451 416 M N 0.308 120.015 119.600 0.179 0.000 2.267 416 M HA -0.141 4.337 4.480 -0.003 0.000 0.263 416 M C 0.824 177.162 176.300 0.062 0.000 1.063 416 M CA 1.392 56.758 55.300 0.111 0.000 1.090 416 M CB 0.232 32.913 32.600 0.134 0.000 1.392 416 M HN -0.141 nan 8.290 nan 0.000 0.422 417 K N 0.505 120.989 120.400 0.140 0.000 2.699 417 K HA 0.143 4.461 4.320 -0.003 0.000 0.210 417 K C -0.074 176.615 176.600 0.148 0.000 1.076 417 K CA 0.055 56.409 56.287 0.112 0.000 1.109 417 K CB 0.584 33.180 32.500 0.160 0.000 0.862 417 K HN 0.199 nan 8.250 nan 0.000 0.470 418 Q N -0.868 119.008 119.800 0.127 0.000 2.461 418 Q HA -0.269 4.070 4.340 -0.003 0.000 0.273 418 Q C -0.700 175.387 176.000 0.146 0.000 1.163 418 Q CA 0.958 56.825 55.803 0.107 0.000 0.929 418 Q CB -2.927 25.849 28.738 0.064 0.000 1.334 418 Q HN 0.521 nan 8.270 nan 0.000 0.499 419 Y N 0.101 120.445 120.300 0.073 0.000 2.342 419 Y HA 0.321 4.873 4.550 0.002 0.000 0.338 419 Y C 0.737 176.674 175.900 0.061 0.000 0.965 419 Y CA -0.307 57.836 58.100 0.072 0.000 1.159 419 Y CB 0.900 39.418 38.460 0.097 0.000 1.157 419 Y HN 0.035 nan 8.280 nan 0.000 0.486 420 E N 3.823 123.969 120.200 -0.090 0.000 2.876 420 E HA 0.229 4.577 4.350 -0.003 0.000 0.208 420 E C 0.252 176.803 176.600 -0.081 0.000 0.981 420 E CA -0.126 56.270 56.400 -0.006 0.000 1.174 420 E CB 0.889 30.585 29.700 -0.006 0.000 1.047 420 E HN 0.645 nan 8.360 nan 0.000 0.477 421 A N 1.305 123.959 122.820 -0.277 0.000 2.648 421 A HA 0.293 4.612 4.320 -0.003 0.000 0.269 421 A C 0.083 177.717 177.584 0.084 0.000 1.392 421 A CA 0.038 51.975 52.037 -0.166 0.000 1.019 421 A CB 0.070 18.854 19.000 -0.360 0.000 1.009 421 A HN 0.121 nan 8.150 nan 0.000 0.565 422 V N -0.518 119.473 119.914 0.129 0.000 2.969 422 V HA 0.475 4.593 4.120 -0.003 0.000 0.304 422 V C -1.031 175.131 176.094 0.113 0.000 1.192 422 V CA -1.035 61.355 62.300 0.150 0.000 0.962 422 V CB 2.060 33.991 31.823 0.181 0.000 1.045 422 V HN 0.636 nan 8.190 nan 0.000 0.428 423 R N 4.983 125.560 120.500 0.127 0.000 2.500 423 R HA 0.564 4.902 4.340 -0.003 0.000 0.277 423 R C -2.584 173.763 176.300 0.079 0.000 1.026 423 R CA -1.686 54.444 56.100 0.050 0.000 1.058 423 R CB 1.044 31.302 30.300 -0.070 0.000 1.078 423 R HN 0.490 nan 8.270 nan 0.000 0.509 424 P HA 0.009 nan 4.420 nan 0.000 0.271 424 P C -0.275 177.015 177.300 -0.016 0.000 1.218 424 P CA -0.134 62.981 63.100 0.024 0.000 0.780 424 P CB 0.630 32.337 31.700 0.013 0.000 0.901 425 D N 1.242 121.684 120.400 0.069 0.000 2.123 425 D HA -0.197 4.441 4.640 -0.003 0.000 0.196 425 D C 1.567 177.886 176.300 0.032 0.000 0.992 425 D CA 1.374 55.439 54.000 0.109 0.000 0.833 425 D CB -0.220 40.779 40.800 0.332 0.000 0.954 425 D HN 0.604 nan 8.370 nan 0.000 0.455 426 E N 0.453 120.689 120.200 0.060 0.000 2.118 426 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 426 E C 1.928 178.512 176.600 -0.026 0.000 0.992 426 E CA 1.047 57.478 56.400 0.052 0.000 0.804 426 E CB 0.024 29.753 29.700 0.049 0.000 0.741 426 E HN 0.182 nan 8.360 nan 0.000 0.458 427 A N 0.288 123.057 122.820 -0.085 0.000 1.969 427 A HA -0.101 4.218 4.320 -0.003 0.000 0.218 427 A C 2.278 179.738 177.584 -0.208 0.000 1.169 427 A CA 1.325 53.290 52.037 -0.119 0.000 0.635 427 A CB -0.238 18.694 19.000 -0.113 0.000 0.810 427 A HN 0.225 nan 8.150 nan 0.000 0.445 428 V N -2.108 117.572 119.914 -0.390 0.000 2.500 428 V HA -0.140 3.978 4.120 -0.003 0.000 0.243 428 V C 2.044 177.866 176.094 -0.452 0.000 1.039 428 V CA 1.370 63.315 62.300 -0.591 0.000 1.053 428 V CB -0.893 30.207 31.823 -1.205 0.000 0.695 428 V HN 0.698 nan 8.190 nan 0.000 0.463 429 Y N 0.515 120.759 120.300 -0.093 0.000 2.478 429 Y HA 0.510 5.059 4.550 -0.001 0.000 0.261 429 Y C 1.502 177.387 175.900 -0.024 0.000 1.127 429 Y CA 0.354 58.431 58.100 -0.039 0.000 1.288 429 Y CB 0.246 38.701 38.460 -0.008 0.000 1.084 429 Y HN 0.363 nan 8.280 nan 0.000 0.530 430 G N 1.397 110.248 108.800 0.086 0.000 2.781 430 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.683 430 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.683 430 G C -0.873 174.068 174.900 0.069 0.000 1.390 430 G CA -0.951 44.182 45.100 0.056 0.000 0.850 430 G HN 0.150 nan 8.290 nan 0.000 0.557 431 K N 0.624 121.051 120.400 0.045 0.000 2.098 431 K HA 0.523 4.841 4.320 -0.003 0.000 0.261 431 K C 1.822 178.443 176.600 0.035 0.000 0.987 431 K CA 0.157 56.469 56.287 0.042 0.000 0.916 431 K CB 1.082 33.601 32.500 0.031 0.000 1.039 431 K HN 1.524 nan 8.250 nan 0.000 0.455 432 G N 1.942 110.762 108.800 0.033 0.000 3.342 432 G HA2 -0.472 3.486 3.960 -0.003 0.000 0.298 432 G HA3 -0.472 3.486 3.960 -0.003 0.000 0.298 432 G C 1.201 176.112 174.900 0.017 0.000 1.203 432 G CA 1.669 46.782 45.100 0.023 0.000 1.202 432 G HN 0.718 nan 8.290 nan 0.000 1.145 433 A N -0.151 122.678 122.820 0.015 0.000 1.855 433 A HA 0.103 4.421 4.320 -0.003 0.000 0.215 433 A C 2.180 179.773 177.584 0.015 0.000 1.191 433 A CA 2.230 54.274 52.037 0.011 0.000 0.613 433 A CB -0.321 18.685 19.000 0.009 0.000 0.829 433 A HN 0.558 nan 8.150 nan 0.000 0.442 434 K N -0.128 120.283 120.400 0.019 0.000 2.569 434 K HA 0.017 4.335 4.320 -0.003 0.000 0.193 434 K C 0.711 177.331 176.600 0.034 0.000 1.026 434 K CA -0.109 56.191 56.287 0.022 0.000 1.093 434 K CB -0.119 32.392 32.500 0.019 0.000 0.849 434 K HN 0.359 nan 8.250 nan 0.000 0.509 435 R N 1.720 122.242 120.500 0.036 0.000 2.345 435 R HA 0.168 4.506 4.340 -0.003 0.000 0.331 435 R C -1.076 175.252 176.300 0.046 0.000 1.067 435 R CA 0.020 56.152 56.100 0.054 0.000 0.962 435 R CB 0.203 30.526 30.300 0.038 0.000 0.987 435 R HN 0.074 nan 8.270 nan 0.000 0.451 436 A N 3.826 126.694 122.820 0.081 0.000 2.539 436 A HA 0.431 4.749 4.320 -0.003 0.000 0.296 436 A C -1.014 176.658 177.584 0.145 0.000 1.073 436 A CA -0.738 51.342 52.037 0.072 0.000 0.700 436 A CB 1.872 20.903 19.000 0.052 0.000 1.296 436 A HN 0.438 nan 8.150 nan 0.000 0.405 437 V N 3.928 123.909 119.914 0.111 0.000 2.508 437 V HA 0.301 4.420 4.120 -0.003 0.000 0.281 437 V C -1.343 174.839 176.094 0.147 0.000 1.041 437 V CA -0.577 61.834 62.300 0.184 0.000 1.016 437 V CB 0.500 32.383 31.823 0.101 0.000 0.984 437 V HN 0.898 nan 8.190 nan 0.000 0.478 438 P HA 0.243 nan 4.420 nan 0.000 0.277 438 P C -0.544 176.785 177.300 0.048 0.000 1.276 438 P CA -0.641 62.496 63.100 0.063 0.000 0.788 438 P CB 0.694 32.398 31.700 0.006 0.000 1.114 439 D N -0.017 120.394 120.400 0.018 0.000 2.378 439 D HA -0.051 4.587 4.640 -0.003 0.000 0.238 439 D C 1.326 177.621 176.300 -0.008 0.000 1.180 439 D CA 0.049 54.055 54.000 0.010 0.000 0.895 439 D CB 0.568 41.368 40.800 -0.000 0.000 1.192 439 D HN 0.515 nan 8.370 nan 0.000 0.438 440 E N 0.827 121.019 120.200 -0.013 0.000 2.086 440 E HA -0.199 4.150 4.350 -0.003 0.000 0.200 440 E C -0.920 175.590 176.600 -0.150 0.000 1.012 440 E CA 1.349 57.705 56.400 -0.074 0.000 0.812 440 E CB -0.424 29.258 29.700 -0.031 0.000 0.743 440 E HN 0.262 nan 8.360 nan 0.000 0.453 441 P HA -0.166 nan 4.420 nan 0.000 0.215 441 P C 1.433 178.702 177.300 -0.051 0.000 1.153 441 P CA 1.184 64.255 63.100 -0.050 0.000 0.853 441 P CB 0.063 31.748 31.700 -0.025 0.000 0.788 442 V N -0.803 119.077 119.914 -0.056 0.000 2.379 442 V HA -0.175 3.943 4.120 -0.003 0.000 0.245 442 V C 2.356 178.404 176.094 -0.075 0.000 1.044 442 V CA 1.336 63.600 62.300 -0.061 0.000 1.036 442 V CB -1.157 30.627 31.823 -0.066 0.000 0.664 442 V HN 0.045 nan 8.190 nan 0.000 0.453 443 L N 1.073 122.250 121.223 -0.076 0.000 2.017 443 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 443 L C 2.472 179.253 176.870 -0.149 0.000 1.073 443 L CA 2.435 57.258 54.840 -0.029 0.000 0.745 443 L CB -1.010 41.074 42.059 0.041 0.000 0.894 443 L HN 0.211 nan 8.230 nan 0.000 0.432 444 A N -0.775 121.757 122.820 -0.481 0.000 1.908 444 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 444 A C 2.344 179.555 177.584 -0.621 0.000 1.181 444 A CA 1.939 53.441 52.037 -0.892 0.000 0.627 444 A CB -0.817 17.462 19.000 -1.203 0.000 0.818 444 A HN 0.647 nan 8.150 nan 0.000 0.445 445 E N -1.361 118.639 120.200 -0.333 0.000 2.077 445 E HA -0.282 4.066 4.350 -0.003 0.000 0.193 445 E C 1.921 178.444 176.600 -0.128 0.000 0.989 445 E CA 1.371 57.642 56.400 -0.215 0.000 0.800 445 E CB -0.241 29.495 29.700 0.059 0.000 0.746 445 E HN 0.778 nan 8.360 nan 0.000 0.452 446 H N 0.701 119.671 119.070 -0.167 0.000 2.293 446 H HA -0.076 4.477 4.556 -0.004 0.000 0.300 446 H C 2.019 177.296 175.328 -0.085 0.000 1.082 446 H CA 1.953 57.928 56.048 -0.122 0.000 1.308 446 H CB -0.340 29.328 29.762 -0.156 0.000 1.375 446 H HN 0.153 nan 8.280 nan 0.000 0.495 447 L N -0.598 120.539 121.223 -0.142 0.000 2.083 447 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 447 L C 2.563 179.352 176.870 -0.135 0.000 1.083 447 L CA 1.088 55.850 54.840 -0.130 0.000 0.752 447 L CB -0.519 41.592 42.059 0.087 0.000 0.899 447 L HN 0.213 nan 8.230 nan 0.000 0.433 448 V N -0.139 119.652 119.914 -0.205 0.000 2.427 448 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 448 V C 2.618 178.645 176.094 -0.112 0.000 1.051 448 V CA 1.592 63.763 62.300 -0.216 0.000 1.048 448 V CB -0.540 30.978 31.823 -0.508 0.000 0.666 448 V HN 0.408 nan 8.190 nan 0.000 0.456 449 R N -0.216 120.226 120.500 -0.097 0.000 2.115 449 R HA -0.095 4.244 4.340 -0.003 0.000 0.230 449 R C 2.395 178.686 176.300 -0.016 0.000 1.111 449 R CA 1.068 57.166 56.100 -0.003 0.000 0.976 449 R CB -0.195 30.128 30.300 0.039 0.000 0.870 449 R HN 0.491 nan 8.270 nan 0.000 0.445 450 K N 0.196 120.519 120.400 -0.128 0.000 2.057 450 K HA -0.037 4.281 4.320 -0.003 0.000 0.206 450 K C 2.147 178.715 176.600 -0.053 0.000 1.050 450 K CA 1.242 57.444 56.287 -0.143 0.000 0.935 450 K CB -0.094 32.247 32.500 -0.264 0.000 0.715 450 K HN 0.106 nan 8.250 nan 0.000 0.439 451 A N 1.721 124.526 122.820 -0.025 0.000 1.902 451 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 451 A C 2.398 180.032 177.584 0.084 0.000 1.181 451 A CA 1.848 53.911 52.037 0.043 0.000 0.623 451 A CB -0.597 18.422 19.000 0.032 0.000 0.818 451 A HN 0.328 nan 8.150 nan 0.000 0.443 452 A N -0.136 122.719 122.820 0.058 0.000 1.902 452 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 452 A C 2.500 180.152 177.584 0.114 0.000 1.181 452 A CA 2.082 54.191 52.037 0.119 0.000 0.623 452 A CB -0.984 18.090 19.000 0.123 0.000 0.818 452 A HN 1.028 nan 8.150 nan 0.000 0.443 453 A N -0.006 122.801 122.820 -0.021 0.000 1.877 453 A HA -0.081 4.238 4.320 -0.003 0.000 0.216 453 A C 2.119 179.575 177.584 -0.212 0.000 1.186 453 A CA 1.508 53.326 52.037 -0.366 0.000 0.620 453 A CB -0.629 18.175 19.000 -0.327 0.000 0.822 453 A HN 0.488 nan 8.150 nan 0.000 0.443 454 I N -1.650 118.903 120.570 -0.028 0.000 2.208 454 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 454 I C 2.534 178.723 176.117 0.120 0.000 1.097 454 I CA 1.508 62.852 61.300 0.074 0.000 1.363 454 I CB -0.335 37.762 38.000 0.162 0.000 1.051 454 I HN 0.716 nan 8.210 nan 0.000 0.413 455 W N 2.042 123.321 121.300 -0.036 0.000 2.338 455 W HA -0.214 4.441 4.660 -0.008 0.000 0.304 455 W C 2.245 178.728 176.519 -0.059 0.000 1.212 455 W CA 1.473 58.802 57.345 -0.027 0.000 1.264 455 W CB 0.003 29.467 29.460 0.006 0.000 1.142 455 W HN 0.146 nan 8.180 nan 0.000 0.512 456 E N 0.515 120.734 120.200 0.031 0.000 2.158 456 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 456 E C 2.197 178.727 176.600 -0.117 0.000 0.982 456 E CA 1.028 57.390 56.400 -0.064 0.000 0.823 456 E CB -0.671 29.039 29.700 0.015 0.000 0.766 456 E HN 0.426 nan 8.360 nan 0.000 0.468 457 L N 0.665 121.807 121.223 -0.134 0.000 2.509 457 L HA 0.033 4.371 4.340 -0.003 0.000 0.222 457 L C 2.385 179.231 176.870 -0.039 0.000 1.123 457 L CA 0.253 55.081 54.840 -0.021 0.000 0.856 457 L CB -0.158 41.871 42.059 -0.051 0.000 0.985 457 L HN 0.091 nan 8.230 nan 0.000 0.456 458 E N 1.062 121.084 120.200 -0.297 0.000 2.049 458 E HA -0.319 4.029 4.350 -0.003 0.000 0.198 458 E C 2.290 178.589 176.600 -0.502 0.000 1.007 458 E CA 1.536 57.470 56.400 -0.776 0.000 0.809 458 E CB 0.098 29.269 29.700 -0.881 0.000 0.749 458 E HN 0.181 nan 8.360 nan 0.000 0.450 459 R N 0.597 120.903 120.500 -0.322 0.000 2.083 459 R HA -0.075 4.263 4.340 -0.003 0.000 0.237 459 R C -0.885 175.366 176.300 -0.082 0.000 1.137 459 R CA 1.970 57.949 56.100 -0.201 0.000 0.951 459 R CB -1.465 28.727 30.300 -0.179 0.000 0.851 459 R HN 0.253 nan 8.270 nan 0.000 0.434 460 P HA -0.089 nan 4.420 nan 0.000 0.215 460 P C 0.997 178.319 177.300 0.037 0.000 1.157 460 P CA 1.308 64.421 63.100 0.022 0.000 0.868 460 P CB -0.162 31.582 31.700 0.074 0.000 0.788 461 F N -1.012 118.927 119.950 -0.019 0.000 2.134 461 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 461 F C 2.297 178.135 175.800 0.064 0.000 1.097 461 F CA 1.273 59.318 58.000 0.075 0.000 1.264 461 F CB -1.258 37.890 39.000 0.247 0.000 1.001 461 F HN -0.206 nan 8.300 nan 0.000 0.479 462 L N -0.500 120.820 121.223 0.162 0.000 2.083 462 L HA -0.243 4.095 4.340 -0.003 0.000 0.209 462 L C 2.083 178.972 176.870 0.032 0.000 1.083 462 L CA 1.251 56.143 54.840 0.086 0.000 0.752 462 L CB -0.650 41.386 42.059 -0.040 0.000 0.899 462 L HN 0.067 nan 8.230 nan 0.000 0.433 463 D N -0.251 120.146 120.400 -0.005 0.000 2.097 463 D HA -0.227 4.411 4.640 -0.003 0.000 0.195 463 D C 2.054 178.338 176.300 -0.027 0.000 0.989 463 D CA 1.207 55.193 54.000 -0.023 0.000 0.827 463 D CB 0.008 40.786 40.800 -0.036 0.000 0.966 463 D HN 0.344 nan 8.370 nan 0.000 0.456 464 E N 0.090 120.263 120.200 -0.044 0.000 2.106 464 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 464 E C 2.308 178.886 176.600 -0.036 0.000 0.984 464 E CA 0.332 56.693 56.400 -0.065 0.000 0.806 464 E CB -0.038 29.581 29.700 -0.135 0.000 0.750 464 E HN 0.204 nan 8.360 nan 0.000 0.458 465 L N 0.413 121.639 121.223 0.005 0.000 2.042 465 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 465 L C 2.805 179.677 176.870 0.004 0.000 1.076 465 L CA 1.285 56.140 54.840 0.026 0.000 0.749 465 L CB -0.366 41.748 42.059 0.091 0.000 0.893 465 L HN 0.093 nan 8.230 nan 0.000 0.432 466 R N 0.585 121.086 120.500 0.003 0.000 2.083 466 R HA -0.154 4.185 4.340 -0.003 0.000 0.237 466 R C 2.344 178.626 176.300 -0.029 0.000 1.137 466 R CA 1.595 57.689 56.100 -0.011 0.000 0.951 466 R CB -0.297 29.997 30.300 -0.011 0.000 0.851 466 R HN 0.181 nan 8.270 nan 0.000 0.434 467 R N -0.178 120.304 120.500 -0.031 0.000 2.105 467 R HA -0.052 4.286 4.340 -0.003 0.000 0.239 467 R C 1.299 177.570 176.300 -0.047 0.000 1.135 467 R CA 1.518 57.596 56.100 -0.036 0.000 0.967 467 R CB -0.339 29.940 30.300 -0.034 0.000 0.861 467 R HN 0.278 nan 8.270 nan 0.000 0.442 468 N N 0.782 119.447 118.700 -0.057 0.000 2.461 468 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 468 N C -0.498 174.955 175.510 -0.095 0.000 1.134 468 N CA 0.397 53.399 53.050 -0.081 0.000 0.878 468 N CB 0.197 38.629 38.487 -0.092 0.000 0.972 468 N HN 0.191 nan 8.380 nan 0.000 0.456 469 E N -0.625 119.518 120.200 -0.095 0.000 2.513 469 E HA -0.265 4.083 4.350 -0.003 0.000 0.257 469 E C -0.248 176.300 176.600 -0.087 0.000 1.098 469 E CA 0.288 56.598 56.400 -0.150 0.000 0.752 469 E CB -1.555 27.944 29.700 -0.336 0.000 1.324 469 E HN 0.552 nan 8.360 nan 0.000 0.403 470 Q N -0.513 119.278 119.800 -0.015 0.000 2.171 470 Q HA -0.008 4.330 4.340 -0.003 0.000 0.218 470 Q C 1.364 177.395 176.000 0.051 0.000 0.822 470 Q CA 0.277 56.103 55.803 0.039 0.000 0.987 470 Q CB 0.479 29.231 28.738 0.024 0.000 1.144 470 Q HN 0.365 nan 8.270 nan 0.000 0.494 471 D N 1.216 121.640 120.400 0.040 0.000 2.117 471 D HA -0.214 4.424 4.640 -0.003 0.000 0.197 471 D C 1.540 177.874 176.300 0.056 0.000 0.987 471 D CA 0.998 55.030 54.000 0.053 0.000 0.829 471 D CB -0.082 40.740 40.800 0.037 0.000 0.961 471 D HN 0.177 nan 8.370 nan 0.000 0.460 472 R N -0.298 120.235 120.500 0.054 0.000 2.115 472 R HA 0.022 4.360 4.340 -0.003 0.000 0.226 472 R C 2.480 178.812 176.300 0.054 0.000 1.100 472 R CA 0.311 56.443 56.100 0.053 0.000 0.980 472 R CB -0.382 29.953 30.300 0.058 0.000 0.875 472 R HN 0.141 nan 8.270 nan 0.000 0.445 473 L N 1.155 122.418 121.223 0.067 0.000 2.042 473 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 473 L C 2.024 178.922 176.870 0.047 0.000 1.076 473 L CA 1.552 56.425 54.840 0.056 0.000 0.749 473 L CB -0.459 41.639 42.059 0.065 0.000 0.893 473 L HN 0.138 nan 8.230 nan 0.000 0.432 474 L N -1.682 119.573 121.223 0.054 0.000 2.023 474 L HA -0.079 4.259 4.340 -0.003 0.000 0.205 474 L C 2.273 179.163 176.870 0.033 0.000 1.073 474 L CA 1.748 56.616 54.840 0.047 0.000 0.745 474 L CB -0.597 41.505 42.059 0.071 0.000 0.900 474 L HN 0.058 nan 8.230 nan 0.000 0.435 475 V N -0.230 119.711 119.914 0.044 0.000 2.453 475 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 475 V C 2.251 178.356 176.094 0.018 0.000 1.048 475 V CA 2.010 64.331 62.300 0.034 0.000 1.049 475 V CB -0.636 31.213 31.823 0.043 0.000 0.672 475 V HN 0.511 nan 8.190 nan 0.000 0.457 476 E N -1.004 119.208 120.200 0.020 0.000 2.415 476 E HA 0.086 4.434 4.350 -0.003 0.000 0.197 476 E C 1.619 178.223 176.600 0.006 0.000 1.007 476 E CA 0.293 56.699 56.400 0.011 0.000 0.890 476 E CB 0.548 30.257 29.700 0.015 0.000 0.891 476 E HN 0.441 nan 8.360 nan 0.000 0.496 477 L N 0.217 121.446 121.223 0.011 0.000 2.777 477 L HA 0.107 4.446 4.340 -0.003 0.000 0.172 477 L C 1.827 178.700 176.870 0.005 0.000 1.179 477 L CA 0.582 55.426 54.840 0.007 0.000 0.859 477 L CB 0.216 42.282 42.059 0.012 0.000 1.269 477 L HN -0.229 nan 8.230 nan 0.000 0.511 478 E N 0.159 120.367 120.200 0.015 0.000 2.051 478 E HA -0.252 4.097 4.350 -0.003 0.000 0.192 478 E C 2.025 178.613 176.600 -0.020 0.000 0.991 478 E CA 1.610 58.016 56.400 0.010 0.000 0.799 478 E CB -0.293 29.429 29.700 0.036 0.000 0.748 478 E HN 0.608 nan 8.360 nan 0.000 0.449 479 Q N -0.240 119.544 119.800 -0.027 0.000 2.084 479 Q HA -0.105 4.233 4.340 -0.003 0.000 0.202 479 Q C -0.530 175.446 176.000 -0.041 0.000 0.978 479 Q CA 1.461 57.235 55.803 -0.048 0.000 0.844 479 Q CB -0.839 27.872 28.738 -0.045 0.000 0.898 479 Q HN 0.238 nan 8.270 nan 0.000 0.426 480 P HA -0.147 nan 4.420 nan 0.000 0.217 480 P C 1.231 178.514 177.300 -0.029 0.000 1.151 480 P CA 0.813 63.896 63.100 -0.029 0.000 0.828 480 P CB 0.017 31.704 31.700 -0.021 0.000 0.788 481 L N -0.563 120.644 121.223 -0.026 0.000 2.131 481 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 481 L C 2.376 179.227 176.870 -0.031 0.000 1.092 481 L CA 1.851 56.674 54.840 -0.029 0.000 0.759 481 L CB -1.493 40.551 42.059 -0.026 0.000 0.903 481 L HN -0.096 nan 8.230 nan 0.000 0.435 482 S N -1.269 114.409 115.700 -0.036 0.000 2.370 482 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 482 S C 2.095 176.679 174.600 -0.028 0.000 1.033 482 S CA 1.781 59.958 58.200 -0.038 0.000 1.011 482 S CB -0.397 62.762 63.200 -0.068 0.000 0.852 482 S HN 0.679 nan 8.310 nan 0.000 0.457 483 S N 1.151 116.828 115.700 -0.038 0.000 2.382 483 S HA 0.041 4.510 4.470 -0.003 0.000 0.228 483 S C 1.747 176.340 174.600 -0.013 0.000 1.027 483 S CA 1.340 59.518 58.200 -0.037 0.000 0.991 483 S CB -0.407 62.764 63.200 -0.048 0.000 0.823 483 S HN 0.539 nan 8.310 nan 0.000 0.469 484 I N 1.290 121.853 120.570 -0.011 0.000 2.252 484 I HA -0.147 4.021 4.170 -0.003 0.000 0.245 484 I C 2.023 178.157 176.117 0.028 0.000 1.102 484 I CA 1.033 62.333 61.300 0.000 0.000 1.385 484 I CB -0.352 37.638 38.000 -0.018 0.000 1.064 484 I HN 0.228 nan 8.210 nan 0.000 0.414 485 L N 0.514 121.754 121.223 0.028 0.000 2.083 485 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 485 L C 2.860 179.852 176.870 0.204 0.000 1.083 485 L CA 1.234 56.133 54.840 0.098 0.000 0.752 485 L CB -0.734 41.381 42.059 0.094 0.000 0.899 485 L HN 0.247 nan 8.230 nan 0.000 0.433 486 A N 0.171 123.070 122.820 0.132 0.000 1.877 486 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 486 A C 2.164 179.857 177.584 0.182 0.000 1.186 486 A CA 1.725 53.848 52.037 0.143 0.000 0.620 486 A CB -0.426 18.589 19.000 0.025 0.000 0.822 486 A HN 0.475 nan 8.150 nan 0.000 0.443 487 E N -0.626 119.643 120.200 0.116 0.000 2.077 487 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 487 E C 2.107 178.806 176.600 0.164 0.000 0.989 487 E CA 1.486 57.958 56.400 0.120 0.000 0.800 487 E CB -0.323 29.405 29.700 0.048 0.000 0.746 487 E HN 0.672 nan 8.360 nan 0.000 0.452 488 M N 0.742 120.445 119.600 0.173 0.000 2.067 488 M HA -0.192 4.286 4.480 -0.003 0.000 0.260 488 M C 2.151 178.622 176.300 0.286 0.000 1.069 488 M CA 1.620 57.044 55.300 0.207 0.000 1.117 488 M CB -0.222 32.520 32.600 0.237 0.000 1.334 488 M HN 0.050 nan 8.290 nan 0.000 0.407 489 E N -0.189 120.252 120.200 0.402 0.000 2.051 489 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 489 E C 1.833 178.756 176.600 0.540 0.000 0.991 489 E CA 1.386 58.074 56.400 0.480 0.000 0.799 489 E CB -0.312 29.759 29.700 0.619 0.000 0.748 489 E HN 0.380 nan 8.360 nan 0.000 0.449 490 F N 1.581 121.720 119.950 0.315 0.000 2.134 490 F HA -0.183 4.343 4.527 -0.003 0.000 0.299 490 F C 2.213 178.032 175.800 0.032 0.000 1.097 490 F CA 1.391 59.451 58.000 0.099 0.000 1.264 490 F CB -0.469 38.474 39.000 -0.095 0.000 1.001 490 F HN -0.054 nan 8.300 nan 0.000 0.479 491 A N 0.182 122.964 122.820 -0.062 0.000 1.902 491 A HA 0.254 4.572 4.320 -0.003 0.000 0.217 491 A C 1.717 179.203 177.584 -0.164 0.000 1.181 491 A CA 1.419 53.325 52.037 -0.219 0.000 0.623 491 A CB -1.565 17.310 19.000 -0.209 0.000 0.818 491 A HN 1.067 nan 8.150 nan 0.000 0.443 492 G N -2.624 106.123 108.800 -0.088 0.000 2.855 492 G HA2 0.014 3.972 3.960 -0.003 0.000 0.352 492 G HA3 0.014 3.972 3.960 -0.003 0.000 0.352 492 G C -0.481 174.304 174.900 -0.192 0.000 1.415 492 G CA -0.322 44.574 45.100 -0.339 0.000 0.871 492 G HN 1.165 nan 8.290 nan 0.000 0.543 493 V N 0.726 120.531 119.914 -0.182 0.000 2.487 493 V HA 0.556 4.674 4.120 -0.003 0.000 0.298 493 V C 0.582 176.652 176.094 -0.041 0.000 1.028 493 V CA -0.537 61.750 62.300 -0.021 0.000 0.860 493 V CB 1.673 33.569 31.823 0.123 0.000 0.991 493 V HN 0.968 nan 8.190 nan 0.000 0.427 494 K N 3.200 123.584 120.400 -0.027 0.000 2.326 494 K HA 0.550 4.869 4.320 -0.003 0.000 0.275 494 K C -0.985 175.578 176.600 -0.063 0.000 1.018 494 K CA -0.177 56.075 56.287 -0.058 0.000 0.962 494 K CB 1.093 33.560 32.500 -0.054 0.000 0.953 494 K HN 0.498 nan 8.250 nan 0.000 0.475 495 V N 3.321 123.159 119.914 -0.127 0.000 2.604 495 V HA 0.103 4.222 4.120 -0.003 0.000 0.305 495 V C -0.648 175.357 176.094 -0.149 0.000 1.043 495 V CA -0.887 61.281 62.300 -0.221 0.000 0.888 495 V CB 1.708 33.353 31.823 -0.297 0.000 0.995 495 V HN 0.833 nan 8.190 nan 0.000 0.429 496 D N 2.948 123.260 120.400 -0.147 0.000 2.483 496 D HA 0.091 4.729 4.640 -0.003 0.000 0.220 496 D C 1.517 177.756 176.300 -0.101 0.000 1.173 496 D CA 0.280 54.225 54.000 -0.092 0.000 0.964 496 D CB 1.167 41.930 40.800 -0.062 0.000 1.046 496 D HN 0.767 nan 8.370 nan 0.000 0.517 497 T N 0.867 115.368 114.554 -0.089 0.000 2.833 497 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 497 T C 1.658 176.323 174.700 -0.058 0.000 1.054 497 T CA 0.676 62.730 62.100 -0.077 0.000 1.135 497 T CB 0.089 68.920 68.868 -0.061 0.000 0.869 497 T HN 0.135 nan 8.240 nan 0.000 0.466 498 K N 1.059 121.430 120.400 -0.048 0.000 2.057 498 K HA 0.020 4.338 4.320 -0.003 0.000 0.207 498 K C 2.534 179.109 176.600 -0.041 0.000 1.049 498 K CA 1.323 57.587 56.287 -0.038 0.000 0.931 498 K CB -0.430 32.052 32.500 -0.031 0.000 0.714 498 K HN 0.311 nan 8.250 nan 0.000 0.440 499 R N 1.471 121.942 120.500 -0.048 0.000 2.083 499 R HA -0.029 4.309 4.340 -0.003 0.000 0.237 499 R C 2.363 178.631 176.300 -0.053 0.000 1.137 499 R CA 1.211 57.280 56.100 -0.051 0.000 0.951 499 R CB -0.725 29.541 30.300 -0.057 0.000 0.851 499 R HN 0.128 nan 8.270 nan 0.000 0.434 500 L N 0.187 121.373 121.223 -0.063 0.000 2.012 500 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 500 L C 2.307 179.154 176.870 -0.038 0.000 1.073 500 L CA 1.895 56.703 54.840 -0.053 0.000 0.748 500 L CB -0.528 41.490 42.059 -0.068 0.000 0.891 500 L HN 0.369 nan 8.230 nan 0.000 0.431 501 E N -0.529 119.648 120.200 -0.038 0.000 2.110 501 E HA -0.287 4.061 4.350 -0.003 0.000 0.193 501 E C 2.113 178.697 176.600 -0.027 0.000 0.988 501 E CA 1.042 57.424 56.400 -0.030 0.000 0.804 501 E CB -0.055 29.628 29.700 -0.028 0.000 0.745 501 E HN 0.329 nan 8.360 nan 0.000 0.458 502 Q N 0.772 120.554 119.800 -0.030 0.000 2.119 502 Q HA -0.085 4.253 4.340 -0.003 0.000 0.201 502 Q C 1.966 177.948 176.000 -0.029 0.000 0.972 502 Q CA 1.492 57.278 55.803 -0.028 0.000 0.847 502 Q CB -0.049 28.671 28.738 -0.030 0.000 0.903 502 Q HN 0.268 nan 8.270 nan 0.000 0.433 503 M N -1.105 118.476 119.600 -0.033 0.000 2.117 503 M HA -0.069 4.409 4.480 -0.003 0.000 0.262 503 M C 2.037 178.322 176.300 -0.025 0.000 1.065 503 M CA 1.525 56.806 55.300 -0.032 0.000 1.114 503 M CB -0.608 31.972 32.600 -0.033 0.000 1.361 503 M HN 0.414 nan 8.290 nan 0.000 0.408 504 G N 0.686 109.473 108.800 -0.022 0.000 2.440 504 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 504 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 504 G C 1.626 176.512 174.900 -0.023 0.000 1.154 504 G CA 0.858 45.945 45.100 -0.021 0.000 0.767 504 G HN 0.398 nan 8.290 nan 0.000 0.552 505 K N 0.775 121.162 120.400 -0.021 0.000 2.002 505 K HA -0.115 4.203 4.320 -0.003 0.000 0.209 505 K C 2.605 179.193 176.600 -0.020 0.000 1.048 505 K CA 1.603 57.879 56.287 -0.019 0.000 0.930 505 K CB -0.256 32.233 32.500 -0.017 0.000 0.714 505 K HN 0.643 nan 8.250 nan 0.000 0.438 506 E N 1.187 121.374 120.200 -0.021 0.000 2.153 506 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 506 E C 2.093 178.678 176.600 -0.026 0.000 0.988 506 E CA 0.894 57.281 56.400 -0.021 0.000 0.811 506 E CB -0.377 29.311 29.700 -0.020 0.000 0.746 506 E HN 0.237 nan 8.360 nan 0.000 0.466 507 L N 0.926 122.130 121.223 -0.032 0.000 2.027 507 L HA -0.118 4.220 4.340 -0.003 0.000 0.206 507 L C 2.801 179.640 176.870 -0.052 0.000 1.074 507 L CA 1.040 55.853 54.840 -0.046 0.000 0.745 507 L CB -0.512 41.520 42.059 -0.045 0.000 0.898 507 L HN 0.258 nan 8.230 nan 0.000 0.433 508 A N -0.152 122.645 122.820 -0.038 0.000 1.908 508 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 508 A C 2.138 179.708 177.584 -0.024 0.000 1.181 508 A CA 1.846 53.864 52.037 -0.031 0.000 0.627 508 A CB -0.472 18.516 19.000 -0.020 0.000 0.818 508 A HN 0.458 nan 8.150 nan 0.000 0.445 509 E N -0.639 119.548 120.200 -0.021 0.000 2.051 509 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 509 E C 2.345 178.932 176.600 -0.022 0.000 0.991 509 E CA 1.378 57.769 56.400 -0.015 0.000 0.799 509 E CB -0.221 29.472 29.700 -0.011 0.000 0.748 509 E HN 0.732 nan 8.360 nan 0.000 0.449 510 Q N 0.405 120.184 119.800 -0.035 0.000 2.135 510 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 510 Q C 2.359 178.310 176.000 -0.081 0.000 0.981 510 Q CA 0.990 56.759 55.803 -0.056 0.000 0.856 510 Q CB -0.067 28.628 28.738 -0.072 0.000 0.902 510 Q HN 0.301 nan 8.270 nan 0.000 0.425 511 L N -0.462 120.717 121.223 -0.074 0.000 2.046 511 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 511 L C 2.395 179.274 176.870 0.016 0.000 1.077 511 L CA 1.132 55.949 54.840 -0.038 0.000 0.747 511 L CB -0.767 41.257 42.059 -0.058 0.000 0.896 511 L HN 0.346 nan 8.230 nan 0.000 0.432 512 G N -0.923 107.878 108.800 0.002 0.000 2.440 512 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 512 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 512 G C 1.561 176.455 174.900 -0.010 0.000 1.154 512 G CA 1.346 46.451 45.100 0.008 0.000 0.767 512 G HN 0.276 nan 8.290 nan 0.000 0.552 513 T N 0.842 115.387 114.554 -0.014 0.000 2.643 513 T HA -0.123 4.225 4.350 -0.003 0.000 0.264 513 T C 2.584 177.263 174.700 -0.034 0.000 1.045 513 T CA 1.452 63.544 62.100 -0.014 0.000 1.155 513 T CB -0.399 68.467 68.868 -0.005 0.000 0.863 513 T HN 0.056 nan 8.240 nan 0.000 0.420 514 V N 1.502 121.390 119.914 -0.044 0.000 2.407 514 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 514 V C 2.496 178.494 176.094 -0.160 0.000 1.055 514 V CA 1.781 64.047 62.300 -0.057 0.000 1.049 514 V CB -0.652 31.141 31.823 -0.049 0.000 0.662 514 V HN 0.544 nan 8.190 nan 0.000 0.455 515 E N -0.185 119.902 120.200 -0.188 0.000 2.038 515 E HA -0.282 4.066 4.350 -0.003 0.000 0.195 515 E C 2.371 178.611 176.600 -0.600 0.000 1.000 515 E CA 1.565 57.682 56.400 -0.472 0.000 0.803 515 E CB -0.043 29.507 29.700 -0.250 0.000 0.750 515 E HN 0.534 nan 8.360 nan 0.000 0.448 516 Q N 0.190 119.864 119.800 -0.210 0.000 2.084 516 Q HA -0.175 4.164 4.340 -0.003 0.000 0.202 516 Q C 2.214 178.193 176.000 -0.035 0.000 0.978 516 Q CA 1.226 57.017 55.803 -0.021 0.000 0.844 516 Q CB -0.455 28.314 28.738 0.051 0.000 0.898 516 Q HN 0.095 nan 8.270 nan 0.000 0.426 517 R N 1.080 121.540 120.500 -0.067 0.000 2.091 517 R HA -0.054 4.285 4.340 -0.003 0.000 0.238 517 R C 2.153 178.431 176.300 -0.037 0.000 1.136 517 R CA 1.237 57.322 56.100 -0.024 0.000 0.959 517 R CB -0.727 29.566 30.300 -0.013 0.000 0.856 517 R HN 0.280 nan 8.270 nan 0.000 0.437 518 I N -0.280 120.195 120.570 -0.159 0.000 2.208 518 I HA -0.316 3.853 4.170 -0.003 0.000 0.245 518 I C 1.705 177.823 176.117 0.001 0.000 1.097 518 I CA 1.371 62.579 61.300 -0.153 0.000 1.363 518 I CB -0.402 37.362 38.000 -0.393 0.000 1.051 518 I HN 0.168 nan 8.210 nan 0.000 0.413 519 Y N 0.725 121.040 120.300 0.025 0.000 2.224 519 Y HA -0.235 4.313 4.550 -0.003 0.000 0.289 519 Y C 2.576 178.518 175.900 0.069 0.000 1.146 519 Y CA 1.161 59.310 58.100 0.082 0.000 1.182 519 Y CB -0.899 37.577 38.460 0.028 0.000 0.983 519 Y HN 0.264 nan 8.280 nan 0.000 0.524 520 E N 0.382 120.699 120.200 0.194 0.000 2.051 520 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 520 E C 1.909 178.577 176.600 0.113 0.000 0.991 520 E CA 1.241 57.716 56.400 0.125 0.000 0.799 520 E CB -0.299 29.452 29.700 0.085 0.000 0.748 520 E HN 0.438 nan 8.360 nan 0.000 0.449 521 L N -0.064 121.230 121.223 0.118 0.000 2.291 521 L HA -0.023 4.316 4.340 -0.003 0.000 0.214 521 L C 2.313 179.262 176.870 0.132 0.000 1.120 521 L CA 0.712 55.643 54.840 0.152 0.000 0.799 521 L CB -0.124 42.043 42.059 0.179 0.000 0.925 521 L HN 0.183 nan 8.230 nan 0.000 0.446 522 A N -0.612 122.273 122.820 0.108 0.000 2.195 522 A HA 0.330 4.649 4.320 -0.003 0.000 0.210 522 A C 1.779 179.379 177.584 0.027 0.000 1.165 522 A CA 0.662 52.716 52.037 0.030 0.000 0.806 522 A CB -0.128 18.932 19.000 0.099 0.000 0.847 522 A HN 0.434 nan 8.150 nan 0.000 0.482 523 G N -0.588 108.259 108.800 0.078 0.000 2.160 523 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.251 523 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.251 523 G C -0.069 174.857 174.900 0.044 0.000 1.008 523 G CA 0.911 46.042 45.100 0.052 0.000 0.724 523 G HN 1.659 nan 8.290 nan 0.000 0.514 524 Q N -2.019 117.836 119.800 0.091 0.000 2.791 524 Q HA 0.506 4.844 4.340 -0.003 0.000 0.280 524 Q C -1.276 174.808 176.000 0.141 0.000 0.928 524 Q CA -0.986 54.852 55.803 0.058 0.000 0.819 524 Q CB 0.592 29.334 28.738 0.006 0.000 1.552 524 Q HN 0.277 nan 8.270 nan 0.000 0.410 525 E N 0.893 121.039 120.200 -0.090 0.000 2.283 525 E HA 0.702 5.050 4.350 -0.003 0.000 0.271 525 E C -0.823 175.840 176.600 0.106 0.000 1.031 525 E CA -0.353 55.768 56.400 -0.466 0.000 0.868 525 E CB 0.938 30.152 29.700 -0.810 0.000 1.094 525 E HN 0.454 nan 8.360 nan 0.000 0.401 526 F N -1.403 118.490 119.950 -0.094 0.000 2.842 526 F HA 0.212 4.737 4.527 -0.003 0.000 0.319 526 F C -1.288 174.595 175.800 0.138 0.000 1.159 526 F CA -1.269 56.756 58.000 0.041 0.000 0.902 526 F CB 0.746 39.776 39.000 0.051 0.000 1.311 526 F HN 0.290 nan 8.300 nan 0.000 0.453 527 N N 1.898 120.647 118.700 0.083 0.000 2.508 527 N HA 0.254 4.992 4.740 -0.003 0.000 0.253 527 N C 0.802 176.250 175.510 -0.103 0.000 1.145 527 N CA -0.179 52.858 53.050 -0.021 0.000 0.973 527 N CB 0.305 38.834 38.487 0.069 0.000 1.305 527 N HN 0.696 nan 8.380 nan 0.000 0.506 528 I N 2.589 122.894 120.570 -0.442 0.000 2.423 528 I HA -0.315 3.853 4.170 -0.003 0.000 0.254 528 I C 1.252 177.364 176.117 -0.008 0.000 1.151 528 I CA 1.214 62.267 61.300 -0.413 0.000 1.421 528 I CB -0.277 37.236 38.000 -0.812 0.000 1.079 528 I HN 0.566 nan 8.210 nan 0.000 0.431 529 N N -0.071 118.668 118.700 0.065 0.000 2.459 529 N HA -0.079 4.659 4.740 -0.003 0.000 0.181 529 N C 0.828 176.404 175.510 0.111 0.000 1.046 529 N CA 0.228 53.355 53.050 0.129 0.000 0.904 529 N CB 0.020 38.576 38.487 0.114 0.000 0.964 529 N HN 0.120 nan 8.380 nan 0.000 0.444 530 S N 0.581 116.351 115.700 0.116 0.000 2.465 530 S HA 0.242 4.710 4.470 -0.003 0.000 0.279 530 S C -1.754 172.941 174.600 0.157 0.000 1.201 530 S CA -1.835 56.441 58.200 0.127 0.000 1.053 530 S CB 1.018 64.297 63.200 0.132 0.000 0.953 530 S HN -0.089 nan 8.310 nan 0.000 0.488 531 P HA -0.064 nan 4.420 nan 0.000 0.216 531 P C 1.296 178.709 177.300 0.189 0.000 1.153 531 P CA 0.845 64.042 63.100 0.161 0.000 0.848 531 P CB 0.162 31.938 31.700 0.126 0.000 0.787 532 K N 0.151 120.641 120.400 0.150 0.000 2.002 532 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 532 K C 2.163 178.866 176.600 0.171 0.000 1.048 532 K CA 1.544 57.918 56.287 0.145 0.000 0.930 532 K CB -0.343 32.211 32.500 0.089 0.000 0.714 532 K HN 0.066 nan 8.250 nan 0.000 0.438 533 Q N 0.345 120.247 119.800 0.170 0.000 2.124 533 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 533 Q C 2.179 178.279 176.000 0.166 0.000 0.977 533 Q CA 1.288 57.201 55.803 0.184 0.000 0.850 533 Q CB -0.111 28.797 28.738 0.283 0.000 0.901 533 Q HN 0.273 nan 8.270 nan 0.000 0.429 534 L N 0.343 121.719 121.223 0.256 0.000 2.005 534 L HA -0.016 4.322 4.340 -0.003 0.000 0.207 534 L C 2.166 179.067 176.870 0.051 0.000 1.072 534 L CA 2.292 57.266 54.840 0.223 0.000 0.744 534 L CB -1.103 41.107 42.059 0.252 0.000 0.895 534 L HN 0.155 nan 8.230 nan 0.000 0.433 535 G N -0.877 108.052 108.800 0.214 0.000 2.469 535 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 535 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 535 G C 1.509 176.522 174.900 0.188 0.000 1.136 535 G CA 1.248 46.583 45.100 0.392 0.000 0.759 535 G HN 0.367 nan 8.290 nan 0.000 0.562 536 V N 1.362 121.375 119.914 0.165 0.000 2.358 536 V HA -0.124 3.995 4.120 -0.003 0.000 0.246 536 V C 2.787 178.793 176.094 -0.148 0.000 1.047 536 V CA 1.097 63.439 62.300 0.068 0.000 1.035 536 V CB -0.310 31.544 31.823 0.051 0.000 0.658 536 V HN 0.282 nan 8.190 nan 0.000 0.452 537 I N -0.247 120.146 120.570 -0.295 0.000 2.179 537 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 537 I C 2.354 178.217 176.117 -0.424 0.000 1.088 537 I CA 1.869 62.901 61.300 -0.445 0.000 1.357 537 I CB -0.975 36.558 38.000 -0.778 0.000 1.051 537 I HN 0.277 nan 8.210 nan 0.000 0.409 538 L N -0.534 120.377 121.223 -0.520 0.000 2.023 538 L HA -0.161 4.177 4.340 -0.003 0.000 0.205 538 L C 2.344 178.728 176.870 -0.810 0.000 1.073 538 L CA 1.419 55.804 54.840 -0.758 0.000 0.745 538 L CB -0.655 40.728 42.059 -1.126 0.000 0.900 538 L HN 0.081 nan 8.230 nan 0.000 0.435 539 F N -0.748 118.974 119.950 -0.380 0.000 2.776 539 F HA 0.070 4.595 4.527 -0.003 0.000 0.300 539 F C 2.070 177.666 175.800 -0.341 0.000 1.116 539 F CA 0.243 57.958 58.000 -0.476 0.000 1.375 539 F CB -0.140 38.276 39.000 -0.974 0.000 1.109 539 F HN 0.065 nan 8.300 nan 0.000 0.585 540 E N -0.131 119.983 120.200 -0.144 0.000 2.476 540 E HA 0.018 4.366 4.350 -0.003 0.000 0.193 540 E C 1.823 178.366 176.600 -0.094 0.000 0.966 540 E CA -0.058 56.302 56.400 -0.066 0.000 1.114 540 E CB 0.074 29.776 29.700 0.003 0.000 1.151 540 E HN 0.087 nan 8.360 nan 0.000 0.487 541 K N 1.181 121.499 120.400 -0.137 0.000 2.057 541 K HA -0.032 4.286 4.320 -0.003 0.000 0.206 541 K C 1.857 178.373 176.600 -0.140 0.000 1.050 541 K CA 1.018 57.224 56.287 -0.134 0.000 0.935 541 K CB 0.111 32.507 32.500 -0.172 0.000 0.715 541 K HN 0.047 nan 8.250 nan 0.000 0.439 542 L N 0.503 121.603 121.223 -0.205 0.000 2.567 542 L HA 0.064 4.402 4.340 -0.003 0.000 0.225 542 L C 0.225 177.011 176.870 -0.141 0.000 1.119 542 L CA 0.002 54.721 54.840 -0.201 0.000 0.871 542 L CB 0.237 42.073 42.059 -0.372 0.000 1.036 542 L HN 0.269 nan 8.230 nan 0.000 0.459 543 Q N 0.082 119.799 119.800 -0.137 0.000 2.481 543 Q HA -0.193 4.145 4.340 -0.003 0.000 0.258 543 Q C 0.018 175.951 176.000 -0.112 0.000 0.961 543 Q CA 0.832 56.578 55.803 -0.094 0.000 1.121 543 Q CB -2.101 26.604 28.738 -0.055 0.000 1.503 543 Q HN 0.479 nan 8.270 nan 0.000 0.544 544 L N 2.137 123.258 121.223 -0.169 0.000 2.483 544 L HA 0.140 4.479 4.340 -0.003 0.000 0.276 544 L C -1.202 175.638 176.870 -0.050 0.000 1.213 544 L CA -1.209 53.523 54.840 -0.181 0.000 0.843 544 L CB -0.293 41.609 42.059 -0.262 0.000 1.107 544 L HN -0.090 nan 8.230 nan 0.000 0.487 545 P HA 0.015 nan 4.420 nan 0.000 0.268 545 P C -0.631 176.683 177.300 0.024 0.000 1.205 545 P CA -0.197 62.837 63.100 -0.110 0.000 0.771 545 P CB 0.919 32.468 31.700 -0.252 0.000 0.858 546 V N 5.420 125.294 119.914 -0.067 0.000 2.322 546 V HA 0.063 4.181 4.120 -0.003 0.000 0.258 546 V C 1.672 177.696 176.094 -0.116 0.000 1.074 546 V CA 0.144 62.310 62.300 -0.223 0.000 0.909 546 V CB -0.050 31.623 31.823 -0.250 0.000 1.090 546 V HN 0.487 nan 8.190 nan 0.000 0.486 547 L N 3.074 124.255 121.223 -0.071 0.000 2.375 547 L HA 0.300 4.639 4.340 -0.003 0.000 0.215 547 L C 1.012 177.866 176.870 -0.027 0.000 1.108 547 L CA 0.747 55.575 54.840 -0.020 0.000 0.830 547 L CB 0.082 42.161 42.059 0.033 0.000 0.959 547 L HN 0.500 nan 8.230 nan 0.000 0.457 548 K N 0.497 120.861 120.400 -0.059 0.000 2.542 548 K HA 0.433 4.751 4.320 -0.003 0.000 0.259 548 K C -1.414 175.142 176.600 -0.074 0.000 0.932 548 K CA -0.644 55.617 56.287 -0.044 0.000 0.820 548 K CB 2.190 34.686 32.500 -0.006 0.000 1.345 548 K HN -0.189 nan 8.250 nan 0.000 0.432 549 K N 0.916 121.284 120.400 -0.054 0.000 2.295 549 K HA 0.446 4.764 4.320 -0.003 0.000 0.239 549 K C -0.762 175.816 176.600 -0.036 0.000 0.991 549 K CA -0.970 55.284 56.287 -0.055 0.000 0.845 549 K CB 2.008 34.472 32.500 -0.059 0.000 1.197 549 K HN 0.753 nan 8.250 nan 0.000 0.441 550 T N -2.680 111.852 114.554 -0.036 0.000 2.932 550 T HA 0.245 4.593 4.350 -0.003 0.000 0.289 550 T C 0.939 175.617 174.700 -0.038 0.000 1.039 550 T CA -0.985 61.101 62.100 -0.024 0.000 1.024 550 T CB 1.793 70.658 68.868 -0.005 0.000 1.090 550 T HN 0.668 nan 8.240 nan 0.000 0.496 551 K N 0.516 120.898 120.400 -0.029 0.000 2.189 551 K HA -0.191 4.127 4.320 -0.003 0.000 0.207 551 K C 1.522 178.097 176.600 -0.042 0.000 1.046 551 K CA 2.067 58.335 56.287 -0.032 0.000 0.928 551 K CB -0.526 31.962 32.500 -0.021 0.000 0.720 551 K HN 0.726 nan 8.250 nan 0.000 0.458 552 T N -1.109 113.419 114.554 -0.042 0.000 3.040 552 T HA 0.220 4.568 4.350 -0.003 0.000 0.252 552 T C 0.685 175.324 174.700 -0.101 0.000 1.064 552 T CA 0.503 62.570 62.100 -0.055 0.000 1.110 552 T CB 0.856 69.705 68.868 -0.032 0.000 0.921 552 T HN 0.539 nan 8.240 nan 0.000 0.480 553 G N -0.315 108.416 108.800 -0.115 0.000 2.552 553 G HA2 0.310 4.268 3.960 -0.003 0.000 0.137 553 G HA3 0.310 4.268 3.960 -0.003 0.000 0.137 553 G C -1.651 173.147 174.900 -0.170 0.000 1.135 553 G CA -1.049 43.912 45.100 -0.231 0.000 1.047 553 G HN 0.271 nan 8.290 nan 0.000 0.501 554 Y N 1.381 121.628 120.300 -0.089 0.000 2.526 554 Y HA 0.450 4.998 4.550 -0.003 0.000 0.330 554 Y C 1.199 177.050 175.900 -0.081 0.000 1.156 554 Y CA 0.325 58.301 58.100 -0.207 0.000 1.419 554 Y CB 1.267 39.622 38.460 -0.175 0.000 1.250 554 Y HN 0.351 nan 8.280 nan 0.000 0.540 555 S N 1.816 117.536 115.700 0.035 0.000 2.537 555 S HA 0.224 4.692 4.470 -0.003 0.000 0.275 555 S C 0.536 175.253 174.600 0.194 0.000 1.272 555 S CA -0.313 57.939 58.200 0.086 0.000 1.050 555 S CB 0.397 63.618 63.200 0.035 0.000 0.961 555 S HN 0.806 nan 8.310 nan 0.000 0.496 556 T N 0.609 115.287 114.554 0.206 0.000 3.442 556 T HA 0.312 4.660 4.350 -0.003 0.000 0.295 556 T C 0.327 175.121 174.700 0.156 0.000 1.007 556 T CA -0.205 62.035 62.100 0.233 0.000 0.962 556 T CB -0.637 68.375 68.868 0.240 0.000 1.187 556 T HN 0.643 nan 8.240 nan 0.000 0.490 557 S N 0.619 116.394 115.700 0.124 0.000 2.579 557 S HA 0.600 5.068 4.470 -0.003 0.000 0.275 557 S C 1.925 176.582 174.600 0.095 0.000 1.345 557 S CA -0.219 58.039 58.200 0.096 0.000 1.031 557 S CB 0.995 64.240 63.200 0.075 0.000 0.892 557 S HN 0.574 nan 8.310 nan 0.000 0.529 558 A N 1.512 124.381 122.820 0.081 0.000 1.958 558 A HA -0.206 4.112 4.320 -0.003 0.000 0.221 558 A C 1.897 179.524 177.584 0.072 0.000 1.178 558 A CA 2.163 54.245 52.037 0.076 0.000 0.642 558 A CB -1.325 17.712 19.000 0.063 0.000 0.816 558 A HN 1.007 nan 8.150 nan 0.000 0.453 559 D N -0.207 120.233 120.400 0.065 0.000 2.133 559 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 559 D C 1.825 178.170 176.300 0.075 0.000 0.997 559 D CA 1.830 55.866 54.000 0.061 0.000 0.840 559 D CB -0.249 40.583 40.800 0.053 0.000 0.947 559 D HN 0.213 nan 8.370 nan 0.000 0.452 560 V N 0.607 120.575 119.914 0.089 0.000 2.379 560 V HA -0.150 3.968 4.120 -0.003 0.000 0.245 560 V C 2.797 178.968 176.094 0.128 0.000 1.044 560 V CA 1.008 63.374 62.300 0.111 0.000 1.036 560 V CB -0.477 31.424 31.823 0.130 0.000 0.664 560 V HN 0.257 nan 8.190 nan 0.000 0.453 561 L N -0.101 121.195 121.223 0.123 0.000 2.042 561 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 561 L C 2.581 179.512 176.870 0.101 0.000 1.076 561 L CA 1.822 56.730 54.840 0.112 0.000 0.749 561 L CB -0.777 41.340 42.059 0.098 0.000 0.893 561 L HN 0.402 nan 8.230 nan 0.000 0.432 562 E N 0.362 120.613 120.200 0.086 0.000 2.085 562 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 562 E C 2.154 178.802 176.600 0.081 0.000 0.994 562 E CA 1.248 57.690 56.400 0.070 0.000 0.801 562 E CB -0.055 29.678 29.700 0.055 0.000 0.743 562 E HN 0.444 nan 8.360 nan 0.000 0.453 563 K N 0.291 120.751 120.400 0.101 0.000 2.211 563 K HA -0.056 4.262 4.320 -0.003 0.000 0.203 563 K C 1.896 178.615 176.600 0.198 0.000 1.050 563 K CA 0.699 57.060 56.287 0.124 0.000 0.945 563 K CB 0.088 32.664 32.500 0.126 0.000 0.732 563 K HN 0.156 nan 8.250 nan 0.000 0.451 564 L N -0.245 121.103 121.223 0.208 0.000 2.529 564 L HA 0.102 4.441 4.340 -0.003 0.000 0.223 564 L C 2.333 179.362 176.870 0.265 0.000 1.113 564 L CA 0.003 55.028 54.840 0.308 0.000 0.861 564 L CB -0.331 41.842 42.059 0.191 0.000 1.012 564 L HN 0.083 nan 8.230 nan 0.000 0.461 565 A N 1.875 124.780 122.820 0.142 0.000 1.903 565 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 565 A C 0.126 177.740 177.584 0.050 0.000 1.191 565 A CA 1.977 54.067 52.037 0.089 0.000 0.638 565 A CB -1.851 17.180 19.000 0.051 0.000 0.823 565 A HN 0.316 nan 8.150 nan 0.000 0.451 566 P HA -0.158 nan 4.420 nan 0.000 0.225 566 P C 0.759 177.947 177.300 -0.187 0.000 1.148 566 P CA 1.144 64.150 63.100 -0.156 0.000 0.779 566 P CB -0.261 31.276 31.700 -0.272 0.000 0.780 567 Y N -1.676 118.645 120.300 0.036 0.000 2.420 567 Y HA 0.062 4.610 4.550 -0.003 0.000 0.292 567 Y C 1.701 177.652 175.900 0.085 0.000 1.119 567 Y CA 0.776 58.905 58.100 0.048 0.000 1.229 567 Y CB 0.002 38.494 38.460 0.054 0.000 1.026 567 Y HN 0.066 nan 8.280 nan 0.000 0.554 568 H N -0.754 118.386 119.070 0.117 0.000 3.086 568 H HA 0.096 4.650 4.556 -0.003 0.000 0.353 568 H C 0.018 175.363 175.328 0.028 0.000 1.134 568 H CA -0.565 55.515 56.048 0.053 0.000 1.248 568 H CB 1.677 31.458 29.762 0.032 0.000 1.878 568 H HN 0.188 nan 8.280 nan 0.000 0.527 569 E N 3.772 123.970 120.200 -0.003 0.000 2.333 569 E HA -0.098 4.250 4.350 -0.003 0.000 0.198 569 E C 1.707 178.418 176.600 0.184 0.000 1.007 569 E CA 0.784 57.222 56.400 0.064 0.000 0.845 569 E CB 0.246 29.923 29.700 -0.037 0.000 0.766 569 E HN 0.615 nan 8.360 nan 0.000 0.507 570 I N -0.218 120.593 120.570 0.401 0.000 2.394 570 I HA -0.233 3.935 4.170 -0.003 0.000 0.251 570 I C 1.828 178.003 176.117 0.096 0.000 1.136 570 I CA 0.559 61.968 61.300 0.182 0.000 1.425 570 I CB 0.133 38.157 38.000 0.041 0.000 1.079 570 I HN 0.028 nan 8.210 nan 0.000 0.425 571 V N 2.383 122.358 119.914 0.102 0.000 2.252 571 V HA -0.346 3.772 4.120 -0.003 0.000 0.249 571 V C 2.464 178.605 176.094 0.078 0.000 1.056 571 V CA 2.527 64.869 62.300 0.071 0.000 1.022 571 V CB -1.222 30.650 31.823 0.082 0.000 0.641 571 V HN 0.638 nan 8.190 nan 0.000 0.445 572 E N 0.529 120.776 120.200 0.077 0.000 2.118 572 E HA -0.274 4.074 4.350 -0.003 0.000 0.195 572 E C 1.916 178.577 176.600 0.102 0.000 0.992 572 E CA 1.782 58.223 56.400 0.069 0.000 0.804 572 E CB -0.555 29.170 29.700 0.042 0.000 0.741 572 E HN 0.628 nan 8.360 nan 0.000 0.458 573 N N 0.849 119.610 118.700 0.102 0.000 2.166 573 N HA -0.093 4.646 4.740 -0.003 0.000 0.186 573 N C 2.020 177.606 175.510 0.127 0.000 1.019 573 N CA 1.295 54.417 53.050 0.120 0.000 0.856 573 N CB -0.099 38.426 38.487 0.063 0.000 0.993 573 N HN 0.316 nan 8.380 nan 0.000 0.426 574 I N 1.058 121.685 120.570 0.095 0.000 2.315 574 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 574 I C 2.169 178.388 176.117 0.170 0.000 1.117 574 I CA 0.654 62.019 61.300 0.109 0.000 1.404 574 I CB -0.133 37.910 38.000 0.072 0.000 1.071 574 I HN 0.039 nan 8.210 nan 0.000 0.419 575 L N -0.211 121.098 121.223 0.143 0.000 2.017 575 L HA -0.276 4.062 4.340 -0.003 0.000 0.208 575 L C 2.692 179.670 176.870 0.180 0.000 1.073 575 L CA 1.630 56.551 54.840 0.136 0.000 0.745 575 L CB -0.843 41.275 42.059 0.099 0.000 0.894 575 L HN 0.341 nan 8.230 nan 0.000 0.432 576 H N -1.381 117.730 119.070 0.068 0.000 2.319 576 H HA -0.291 4.263 4.556 -0.003 0.000 0.299 576 H C 2.331 177.697 175.328 0.063 0.000 1.092 576 H CA 1.932 58.012 56.048 0.053 0.000 1.302 576 H CB 0.041 29.832 29.762 0.048 0.000 1.373 576 H HN 0.302 nan 8.280 nan 0.000 0.497 577 Y N 1.546 121.842 120.300 -0.006 0.000 2.165 577 Y HA -0.232 4.316 4.550 -0.003 0.000 0.286 577 Y C 2.553 178.426 175.900 -0.045 0.000 1.155 577 Y CA 1.422 59.461 58.100 -0.102 0.000 1.164 577 Y CB -0.148 38.248 38.460 -0.106 0.000 0.978 577 Y HN 0.075 nan 8.280 nan 0.000 0.513 578 R N 0.328 120.864 120.500 0.060 0.000 2.073 578 R HA -0.227 4.111 4.340 -0.003 0.000 0.234 578 R C 2.322 178.596 176.300 -0.044 0.000 1.134 578 R CA 1.850 57.950 56.100 -0.000 0.000 0.952 578 R CB -0.922 29.429 30.300 0.085 0.000 0.850 578 R HN 0.573 nan 8.270 nan 0.000 0.433 579 Q N 0.690 120.499 119.800 0.015 0.000 2.020 579 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 579 Q C 2.257 178.245 176.000 -0.020 0.000 0.982 579 Q CA 1.438 57.259 55.803 0.031 0.000 0.838 579 Q CB -0.073 28.725 28.738 0.100 0.000 0.899 579 Q HN 0.288 nan 8.270 nan 0.000 0.423 580 L N -0.272 120.899 121.223 -0.085 0.000 2.017 580 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 580 L C 2.550 179.315 176.870 -0.175 0.000 1.073 580 L CA 1.119 55.877 54.840 -0.136 0.000 0.745 580 L CB -0.903 41.017 42.059 -0.231 0.000 0.894 580 L HN 0.417 nan 8.230 nan 0.000 0.432 581 G N 0.088 108.697 108.800 -0.318 0.000 2.442 581 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.219 581 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.219 581 G C 1.663 176.474 174.900 -0.149 0.000 1.141 581 G CA 0.978 45.885 45.100 -0.321 0.000 0.763 581 G HN 0.193 nan 8.290 nan 0.000 0.554 582 K N -0.132 120.218 120.400 -0.084 0.000 2.057 582 K HA 0.039 4.357 4.320 -0.003 0.000 0.207 582 K C 2.325 178.979 176.600 0.091 0.000 1.049 582 K CA 0.711 57.002 56.287 0.007 0.000 0.931 582 K CB -0.549 31.986 32.500 0.058 0.000 0.714 582 K HN 0.196 nan 8.250 nan 0.000 0.440 583 L N 0.940 122.229 121.223 0.111 0.000 2.017 583 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 583 L C 2.525 179.469 176.870 0.123 0.000 1.073 583 L CA 1.774 56.731 54.840 0.196 0.000 0.745 583 L CB -1.076 41.029 42.059 0.077 0.000 0.894 583 L HN 0.337 nan 8.230 nan 0.000 0.432 584 Q N -0.863 118.947 119.800 0.016 0.000 2.020 584 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 584 Q C 2.338 178.323 176.000 -0.024 0.000 0.982 584 Q CA 2.389 58.183 55.803 -0.015 0.000 0.838 584 Q CB -0.240 28.461 28.738 -0.062 0.000 0.899 584 Q HN 0.431 nan 8.270 nan 0.000 0.423 585 S N -0.661 115.009 115.700 -0.050 0.000 2.338 585 S HA -0.107 4.361 4.470 -0.003 0.000 0.218 585 S C 1.995 176.534 174.600 -0.102 0.000 1.032 585 S CA 1.608 59.768 58.200 -0.067 0.000 0.999 585 S CB -0.638 62.518 63.200 -0.072 0.000 0.905 585 S HN 0.528 nan 8.310 nan 0.000 0.439 586 T N 0.635 115.089 114.554 -0.167 0.000 2.851 586 T HA 0.039 4.387 4.350 -0.003 0.000 0.262 586 T C 1.448 175.849 174.700 -0.498 0.000 1.043 586 T CA 1.161 63.032 62.100 -0.382 0.000 1.140 586 T CB -0.291 68.211 68.868 -0.610 0.000 0.872 586 T HN 0.445 nan 8.240 nan 0.000 0.446 587 Y N 0.095 120.404 120.300 0.015 0.000 2.353 587 Y HA 0.233 4.782 4.550 -0.003 0.000 0.294 587 Y C 2.289 178.201 175.900 0.021 0.000 1.135 587 Y CA -0.106 58.016 58.100 0.037 0.000 1.176 587 Y CB -0.045 38.443 38.460 0.046 0.000 1.124 587 Y HN 0.045 nan 8.280 nan 0.000 0.537 588 I N 0.774 121.419 120.570 0.125 0.000 2.130 588 I HA -0.183 3.985 4.170 -0.003 0.000 0.234 588 I C 2.022 178.147 176.117 0.013 0.000 1.067 588 I CA 1.578 62.910 61.300 0.054 0.000 1.339 588 I CB -1.338 36.678 38.000 0.027 0.000 1.073 588 I HN 0.308 nan 8.210 nan 0.000 0.405 589 E N 0.958 121.155 120.200 -0.006 0.000 2.077 589 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 589 E C 2.270 178.855 176.600 -0.026 0.000 0.989 589 E CA 1.244 57.631 56.400 -0.020 0.000 0.800 589 E CB -0.443 29.240 29.700 -0.028 0.000 0.746 589 E HN 0.585 nan 8.360 nan 0.000 0.452 590 G N 1.529 110.304 108.800 -0.041 0.000 2.440 590 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 590 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 590 G C 1.529 176.417 174.900 -0.019 0.000 1.154 590 G CA 0.456 45.526 45.100 -0.051 0.000 0.767 590 G HN 0.053 nan 8.290 nan 0.000 0.552 591 L N 0.393 121.622 121.223 0.010 0.000 2.027 591 L HA 0.160 4.499 4.340 -0.003 0.000 0.206 591 L C 2.855 179.722 176.870 -0.004 0.000 1.074 591 L CA 1.105 55.965 54.840 0.033 0.000 0.745 591 L CB -0.784 41.316 42.059 0.069 0.000 0.898 591 L HN 0.184 nan 8.230 nan 0.000 0.433 592 L N -1.063 120.150 121.223 -0.016 0.000 2.265 592 L HA -0.229 4.109 4.340 -0.003 0.000 0.215 592 L C 2.393 179.250 176.870 -0.021 0.000 1.117 592 L CA 0.978 55.803 54.840 -0.026 0.000 0.782 592 L CB -0.477 41.566 42.059 -0.026 0.000 0.914 592 L HN 0.252 nan 8.230 nan 0.000 0.441 593 K N -0.272 120.118 120.400 -0.018 0.000 2.155 593 K HA -0.081 4.237 4.320 -0.003 0.000 0.203 593 K C 1.763 178.354 176.600 -0.016 0.000 1.052 593 K CA 1.473 57.749 56.287 -0.019 0.000 0.948 593 K CB 0.120 32.607 32.500 -0.021 0.000 0.728 593 K HN 0.351 nan 8.250 nan 0.000 0.448 594 V N -2.182 117.725 119.914 -0.011 0.000 3.660 594 V HA 0.132 4.250 4.120 -0.003 0.000 0.276 594 V C 0.762 176.855 176.094 -0.002 0.000 1.317 594 V CA -0.430 61.866 62.300 -0.006 0.000 1.097 594 V CB 0.131 31.954 31.823 -0.000 0.000 0.863 594 V HN -0.215 nan 8.190 nan 0.000 0.438 595 V N 3.016 122.923 119.914 -0.011 0.000 2.655 595 V HA 0.222 4.340 4.120 -0.003 0.000 0.300 595 V C 0.806 176.901 176.094 0.001 0.000 1.044 595 V CA -0.202 62.087 62.300 -0.017 0.000 1.095 595 V CB 0.450 32.248 31.823 -0.042 0.000 0.952 595 V HN 0.488 nan 8.190 nan 0.000 0.485 596 R N 6.882 127.399 120.500 0.029 0.000 2.296 596 R HA 0.182 4.521 4.340 -0.003 0.000 0.323 596 R C -1.496 174.818 176.300 0.023 0.000 1.067 596 R CA -1.683 54.445 56.100 0.048 0.000 0.946 596 R CB 0.671 31.049 30.300 0.130 0.000 0.991 596 R HN 0.532 nan 8.270 nan 0.000 0.448 597 P HA -0.185 nan 4.420 nan 0.000 0.221 597 P C 0.404 177.708 177.300 0.007 0.000 1.145 597 P CA 1.268 64.369 63.100 0.001 0.000 0.795 597 P CB 0.315 32.013 31.700 -0.003 0.000 0.775 598 D N -0.269 120.144 120.400 0.022 0.000 2.183 598 D HA -0.076 4.562 4.640 -0.003 0.000 0.205 598 D C 1.519 177.833 176.300 0.023 0.000 0.962 598 D CA 1.711 55.726 54.000 0.025 0.000 0.849 598 D CB -1.123 39.701 40.800 0.040 0.000 0.978 598 D HN 0.256 nan 8.370 nan 0.000 0.488 599 T N -3.330 111.246 114.554 0.036 0.000 2.985 599 T HA 0.216 4.564 4.350 -0.003 0.000 0.254 599 T C 0.822 175.515 174.700 -0.011 0.000 1.021 599 T CA -0.249 61.862 62.100 0.017 0.000 0.957 599 T CB 0.123 69.021 68.868 0.051 0.000 1.047 599 T HN 0.071 nan 8.240 nan 0.000 0.511 600 K N 0.722 121.116 120.400 -0.009 0.000 3.160 600 K HA -0.150 4.168 4.320 -0.003 0.000 0.280 600 K C -0.478 176.083 176.600 -0.066 0.000 1.154 600 K CA 0.655 56.919 56.287 -0.038 0.000 0.822 600 K CB -1.201 31.271 32.500 -0.048 0.000 1.239 600 K HN 0.516 nan 8.250 nan 0.000 0.489 601 K N 0.624 120.987 120.400 -0.061 0.000 2.156 601 K HA 0.488 4.806 4.320 -0.003 0.000 0.250 601 K C -0.043 176.440 176.600 -0.194 0.000 0.955 601 K CA -0.784 55.404 56.287 -0.164 0.000 0.855 601 K CB 2.047 34.388 32.500 -0.265 0.000 1.101 601 K HN 0.043 nan 8.250 nan 0.000 0.434 602 V N -0.592 119.170 119.914 -0.253 0.000 2.459 602 V HA 0.418 4.536 4.120 -0.003 0.000 0.295 602 V C -0.611 175.259 176.094 -0.373 0.000 1.029 602 V CA -0.679 61.519 62.300 -0.171 0.000 0.874 602 V CB 1.419 33.238 31.823 -0.008 0.000 0.985 602 V HN 0.716 nan 8.190 nan 0.000 0.438 603 H N 2.609 121.597 119.070 -0.135 0.000 2.725 603 H HA 0.383 4.938 4.556 -0.003 0.000 0.283 603 H C 0.320 175.520 175.328 -0.214 0.000 1.110 603 H CA -0.181 55.692 56.048 -0.291 0.000 1.289 603 H CB 1.666 30.987 29.762 -0.735 0.000 1.400 603 H HN 0.876 nan 8.280 nan 0.000 0.493 604 T N 2.580 117.094 114.554 -0.067 0.000 2.726 604 T HA 0.360 4.708 4.350 -0.003 0.000 0.294 604 T C 0.539 175.207 174.700 -0.053 0.000 1.013 604 T CA -0.282 61.736 62.100 -0.138 0.000 0.996 604 T CB 0.332 68.973 68.868 -0.380 0.000 1.016 604 T HN 0.426 nan 8.240 nan 0.000 0.529 605 I N 2.384 122.855 120.570 -0.167 0.000 2.447 605 I HA 0.322 4.491 4.170 -0.003 0.000 0.287 605 I C -0.991 175.035 176.117 -0.152 0.000 1.023 605 I CA -0.707 60.541 61.300 -0.087 0.000 1.083 605 I CB 1.538 39.434 38.000 -0.173 0.000 1.245 605 I HN 0.563 nan 8.210 nan 0.000 0.434 606 F N 4.853 124.876 119.950 0.122 0.000 2.404 606 F HA 0.234 4.759 4.527 -0.003 0.000 0.358 606 F C 0.929 176.764 175.800 0.059 0.000 1.120 606 F CA -0.409 57.641 58.000 0.083 0.000 1.144 606 F CB 0.499 39.546 39.000 0.077 0.000 1.133 606 F HN 0.443 nan 8.300 nan 0.000 0.495 607 N N 3.917 122.733 118.700 0.193 0.000 2.405 607 N HA -0.024 4.715 4.740 -0.003 0.000 0.260 607 N C 0.568 176.097 175.510 0.032 0.000 1.152 607 N CA 0.290 53.392 53.050 0.087 0.000 0.948 607 N CB 0.924 39.442 38.487 0.053 0.000 1.111 607 N HN 0.764 nan 8.380 nan 0.000 0.485 608 Q N 2.803 122.575 119.800 -0.047 0.000 2.392 608 Q HA 0.179 4.517 4.340 -0.003 0.000 0.203 608 Q C -0.257 175.431 176.000 -0.520 0.000 0.917 608 Q CA 0.188 55.899 55.803 -0.153 0.000 0.939 608 Q CB 0.346 29.025 28.738 -0.099 0.000 1.063 608 Q HN 0.628 nan 8.270 nan 0.000 0.516 609 A N 0.602 123.058 122.820 -0.607 0.000 3.105 609 A HA 0.335 4.653 4.320 -0.003 0.000 0.297 609 A C 0.004 177.213 177.584 -0.624 0.000 0.977 609 A CA -0.375 50.941 52.037 -1.201 0.000 1.020 609 A CB 0.141 18.774 19.000 -0.612 0.000 1.098 609 A HN 0.453 nan 8.150 nan 0.000 0.497 610 L N -0.443 120.568 121.223 -0.353 0.000 2.691 610 L HA 0.257 4.595 4.340 -0.003 0.000 0.185 610 L C 1.287 178.285 176.870 0.213 0.000 1.081 610 L CA 0.998 55.856 54.840 0.030 0.000 0.865 610 L CB 0.357 42.434 42.059 0.029 0.000 1.370 610 L HN 0.416 nan 8.230 nan 0.000 0.488 611 T N -1.265 113.413 114.554 0.206 0.000 2.940 611 T HA -0.011 4.337 4.350 -0.003 0.000 0.309 611 T C 0.788 175.639 174.700 0.251 0.000 1.056 611 T CA -0.312 61.913 62.100 0.207 0.000 1.137 611 T CB 0.843 69.807 68.868 0.160 0.000 0.976 611 T HN 0.286 nan 8.240 nan 0.000 0.547 612 Q N 1.796 121.675 119.800 0.133 0.000 2.436 612 Q HA 0.005 4.344 4.340 -0.003 0.000 0.209 612 Q C 2.177 178.190 176.000 0.023 0.000 0.965 612 Q CA 1.480 57.322 55.803 0.066 0.000 0.910 612 Q CB -0.334 28.420 28.738 0.027 0.000 0.980 612 Q HN 1.041 nan 8.270 nan 0.000 0.491 613 T N -4.990 109.595 114.554 0.052 0.000 3.023 613 T HA 0.398 4.746 4.350 -0.003 0.000 0.253 613 T C 1.269 175.999 174.700 0.050 0.000 1.038 613 T CA 0.571 62.689 62.100 0.030 0.000 0.962 613 T CB 0.717 69.600 68.868 0.024 0.000 1.018 613 T HN 0.301 nan 8.240 nan 0.000 0.521 614 G N 1.498 110.375 108.800 0.127 0.000 2.176 614 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.232 614 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.232 614 G C 0.205 175.215 174.900 0.184 0.000 0.986 614 G CA -0.299 44.909 45.100 0.179 0.000 0.643 614 G HN 0.637 nan 8.290 nan 0.000 0.522 615 R N -0.363 120.231 120.500 0.156 0.000 2.637 615 R HA 0.654 4.993 4.340 -0.003 0.000 0.269 615 R C 0.836 177.246 176.300 0.182 0.000 1.089 615 R CA -0.306 55.890 56.100 0.159 0.000 1.177 615 R CB 0.402 30.771 30.300 0.115 0.000 1.091 615 R HN 0.265 nan 8.270 nan 0.000 0.540 616 L N 0.123 121.469 121.223 0.205 0.000 2.431 616 L HA 0.388 4.726 4.340 -0.003 0.000 0.260 616 L C 0.437 177.469 176.870 0.271 0.000 1.098 616 L CA -0.434 54.518 54.840 0.186 0.000 0.800 616 L CB 1.465 43.607 42.059 0.138 0.000 1.210 616 L HN 0.710 nan 8.230 nan 0.000 0.465 617 S N -0.642 115.210 115.700 0.252 0.000 2.632 617 S HA 0.693 5.162 4.470 -0.003 0.000 0.289 617 S C -0.831 173.917 174.600 0.246 0.000 1.115 617 S CA -0.702 57.644 58.200 0.243 0.000 0.889 617 S CB 2.012 65.309 63.200 0.162 0.000 1.116 617 S HN 0.532 nan 8.310 nan 0.000 0.486 618 S N 0.742 116.538 115.700 0.161 0.000 2.538 618 S HA 0.818 5.286 4.470 -0.003 0.000 0.288 618 S C -0.781 173.810 174.600 -0.014 0.000 1.108 618 S CA -0.227 57.982 58.200 0.015 0.000 0.971 618 S CB 1.156 64.351 63.200 -0.008 0.000 1.041 618 S HN 1.365 nan 8.310 nan 0.000 0.483 619 T N 0.450 114.960 114.554 -0.073 0.000 2.896 619 T HA 0.588 4.937 4.350 -0.003 0.000 0.297 619 T C -0.358 174.308 174.700 -0.055 0.000 1.108 619 T CA -0.701 61.374 62.100 -0.041 0.000 1.004 619 T CB 1.295 70.149 68.868 -0.024 0.000 1.159 619 T HN 0.779 nan 8.240 nan 0.000 0.499 620 E N 1.831 122.013 120.200 -0.030 0.000 2.131 620 E HA -0.149 4.199 4.350 -0.003 0.000 0.166 620 E C -2.252 174.338 176.600 -0.017 0.000 1.514 620 E CA -0.036 56.349 56.400 -0.024 0.000 0.646 620 E CB -0.402 29.279 29.700 -0.032 0.000 1.051 620 E HN 0.550 nan 8.360 nan 0.000 0.315 621 P HA 0.140 nan 4.420 nan 0.000 0.285 621 P C -0.746 176.559 177.300 0.008 0.000 1.280 621 P CA -0.702 62.409 63.100 0.018 0.000 0.862 621 P CB 0.837 32.582 31.700 0.074 0.000 1.153 622 N N 1.502 120.222 118.700 0.034 0.000 2.401 622 N HA 0.062 4.800 4.740 -0.003 0.000 0.255 622 N C 0.129 175.700 175.510 0.102 0.000 1.110 622 N CA -0.045 53.035 53.050 0.050 0.000 0.949 622 N CB -0.451 38.079 38.487 0.072 0.000 1.110 622 N HN 0.168 nan 8.380 nan 0.000 0.490 623 L N 3.075 124.339 121.223 0.070 0.000 2.700 623 L HA 0.252 4.590 4.340 -0.003 0.000 0.234 623 L C 1.289 178.260 176.870 0.168 0.000 1.156 623 L CA 0.594 55.502 54.840 0.113 0.000 0.946 623 L CB -0.313 41.767 42.059 0.035 0.000 1.216 623 L HN 0.646 nan 8.230 nan 0.000 0.493 624 Q N -0.066 119.821 119.800 0.145 0.000 2.247 624 Q HA 0.155 4.494 4.340 -0.003 0.000 0.204 624 Q C 0.401 176.489 176.000 0.147 0.000 0.872 624 Q CA 0.043 55.919 55.803 0.122 0.000 0.951 624 Q CB 0.387 29.155 28.738 0.049 0.000 1.099 624 Q HN 0.452 nan 8.270 nan 0.000 0.501 625 N N -0.376 118.423 118.700 0.166 0.000 2.466 625 N HA 0.058 4.796 4.740 -0.003 0.000 0.272 625 N C -0.562 175.031 175.510 0.138 0.000 1.455 625 N CA -0.222 52.927 53.050 0.164 0.000 0.875 625 N CB 0.387 38.995 38.487 0.201 0.000 1.372 625 N HN -0.063 nan 8.380 nan 0.000 0.492 626 I N 1.877 122.460 120.570 0.022 0.000 2.533 626 I HA 0.245 4.413 4.170 -0.003 0.000 0.284 626 I C -1.776 174.130 176.117 -0.352 0.000 1.109 626 I CA -1.881 59.301 61.300 -0.198 0.000 1.412 626 I CB -0.150 37.643 38.000 -0.345 0.000 1.396 626 I HN -0.071 nan 8.210 nan 0.000 0.543 627 P HA 0.058 nan 4.420 nan 0.000 0.266 627 P C 0.642 177.771 177.300 -0.285 0.000 1.180 627 P CA 0.513 63.389 63.100 -0.373 0.000 0.765 627 P CB 0.999 32.426 31.700 -0.455 0.000 0.806 628 I N 0.525 120.981 120.570 -0.192 0.000 5.362 628 I HA 0.073 4.242 4.170 -0.003 0.000 0.359 628 I C 1.887 177.942 176.117 -0.105 0.000 1.172 628 I CA -0.073 61.127 61.300 -0.167 0.000 1.577 628 I CB 0.177 38.062 38.000 -0.191 0.000 1.845 628 I HN 0.091 nan 8.210 nan 0.000 0.632 629 R N 1.091 121.543 120.500 -0.079 0.000 2.073 629 R HA 0.043 4.381 4.340 -0.003 0.000 0.234 629 R C 0.318 176.592 176.300 -0.044 0.000 1.134 629 R CA 1.179 57.249 56.100 -0.051 0.000 0.952 629 R CB 0.045 30.323 30.300 -0.036 0.000 0.850 629 R HN 0.240 nan 8.270 nan 0.000 0.433 630 L N 0.589 121.785 121.223 -0.045 0.000 2.309 630 L HA 0.147 4.486 4.340 -0.003 0.000 0.282 630 L C 1.076 177.931 176.870 -0.026 0.000 1.036 630 L CA -0.575 54.246 54.840 -0.031 0.000 0.806 630 L CB 1.679 43.724 42.059 -0.023 0.000 1.220 630 L HN 0.037 nan 8.230 nan 0.000 0.429 631 E N 2.067 122.262 120.200 -0.009 0.000 2.070 631 E HA -0.254 4.094 4.350 -0.003 0.000 0.197 631 E C 1.524 178.127 176.600 0.006 0.000 1.004 631 E CA 2.012 58.422 56.400 0.017 0.000 0.805 631 E CB 0.237 29.949 29.700 0.020 0.000 0.744 631 E HN 0.664 nan 8.360 nan 0.000 0.451 632 E N -0.728 119.466 120.200 -0.009 0.000 2.049 632 E HA -0.146 4.202 4.350 -0.003 0.000 0.198 632 E C 2.087 178.663 176.600 -0.040 0.000 1.007 632 E CA 1.569 57.959 56.400 -0.017 0.000 0.809 632 E CB -0.776 28.927 29.700 0.006 0.000 0.749 632 E HN 0.437 nan 8.360 nan 0.000 0.450 633 G N 0.233 109.001 108.800 -0.054 0.000 2.421 633 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 633 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 633 G C 1.511 176.334 174.900 -0.127 0.000 1.143 633 G CA 0.546 45.580 45.100 -0.110 0.000 0.784 633 G HN 0.100 nan 8.290 nan 0.000 0.541 634 R N 0.743 121.199 120.500 -0.073 0.000 2.127 634 R HA -0.066 4.273 4.340 -0.003 0.000 0.238 634 R C 2.233 178.567 176.300 0.057 0.000 1.134 634 R CA 1.415 57.505 56.100 -0.018 0.000 0.975 634 R CB -0.191 30.145 30.300 0.061 0.000 0.865 634 R HN 0.254 nan 8.270 nan 0.000 0.447 635 K N 0.171 120.540 120.400 -0.051 0.000 2.360 635 K HA -0.117 4.201 4.320 -0.003 0.000 0.201 635 K C 1.856 178.366 176.600 -0.149 0.000 1.046 635 K CA 1.016 57.151 56.287 -0.252 0.000 0.945 635 K CB -0.086 32.267 32.500 -0.245 0.000 0.750 635 K HN 0.318 nan 8.250 nan 0.000 0.464 636 I N 0.972 121.500 120.570 -0.070 0.000 2.454 636 I HA -0.271 3.897 4.170 -0.003 0.000 0.254 636 I C 2.011 178.206 176.117 0.131 0.000 1.156 636 I CA 1.183 62.484 61.300 0.002 0.000 1.433 636 I CB -0.170 37.816 38.000 -0.023 0.000 1.082 636 I HN 0.136 nan 8.210 nan 0.000 0.432 637 R N 0.431 120.995 120.500 0.107 0.000 2.285 637 R HA -0.135 4.203 4.340 -0.003 0.000 0.213 637 R C 1.953 178.462 176.300 0.348 0.000 1.068 637 R CA 0.677 56.922 56.100 0.240 0.000 1.004 637 R CB -0.200 30.041 30.300 -0.097 0.000 0.873 637 R HN 0.540 nan 8.270 nan 0.000 0.467 638 Q N -0.163 119.721 119.800 0.141 0.000 2.369 638 Q HA -0.008 4.331 4.340 -0.003 0.000 0.206 638 Q C 1.734 177.789 176.000 0.093 0.000 0.963 638 Q CA 1.058 56.909 55.803 0.080 0.000 0.894 638 Q CB 0.194 28.843 28.738 -0.148 0.000 0.965 638 Q HN 0.325 nan 8.270 nan 0.000 0.475 639 A N 0.028 122.892 122.820 0.073 0.000 2.208 639 A HA 0.063 4.381 4.320 -0.003 0.000 0.209 639 A C 0.125 177.612 177.584 -0.161 0.000 1.161 639 A CA 0.072 52.063 52.037 -0.078 0.000 0.782 639 A CB 0.105 18.992 19.000 -0.188 0.000 0.816 639 A HN 0.156 nan 8.150 nan 0.000 0.477 640 F N 0.640 120.700 119.950 0.183 0.000 2.371 640 F HA 0.455 4.980 4.527 -0.003 0.000 0.363 640 F C 0.331 176.241 175.800 0.184 0.000 1.122 640 F CA -0.546 57.584 58.000 0.217 0.000 1.129 640 F CB 1.452 40.706 39.000 0.423 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.864 121.902 119.914 0.206 0.000 3.113 641 V HA 0.751 4.869 4.120 -0.003 0.000 0.316 641 V C -2.843 173.324 176.094 0.122 0.000 1.125 641 V CA -3.262 59.132 62.300 0.157 0.000 1.026 641 V CB 1.884 33.759 31.823 0.087 0.000 1.080 641 V HN 0.319 nan 8.190 nan 0.000 0.444 642 P HA 0.192 nan 4.420 nan 0.000 0.269 642 P C 0.730 178.029 177.300 -0.002 0.000 1.215 642 P CA 0.379 63.546 63.100 0.111 0.000 0.780 642 P CB 0.744 32.559 31.700 0.191 0.000 0.898 643 S N -0.117 115.529 115.700 -0.090 0.000 2.527 643 S HA 0.052 4.520 4.470 -0.003 0.000 0.222 643 S C 0.388 174.793 174.600 -0.324 0.000 0.985 643 S CA 0.400 58.487 58.200 -0.188 0.000 0.921 643 S CB -0.320 62.767 63.200 -0.188 0.000 0.772 643 S HN 0.457 nan 8.310 nan 0.000 0.529 644 E N 0.727 120.634 120.200 -0.488 0.000 2.392 644 E HA 0.502 4.850 4.350 -0.003 0.000 0.269 644 E C -1.115 175.322 176.600 -0.272 0.000 0.924 644 E CA -0.826 55.237 56.400 -0.561 0.000 0.784 644 E CB 2.005 30.986 29.700 -1.197 0.000 1.292 644 E HN 0.082 nan 8.360 nan 0.000 0.447 645 S N 1.628 117.249 115.700 -0.132 0.000 2.562 645 S HA 0.040 4.508 4.470 -0.003 0.000 0.281 645 S C -0.144 174.554 174.600 0.162 0.000 1.333 645 S CA -0.076 58.135 58.200 0.018 0.000 1.052 645 S CB 0.158 63.368 63.200 0.017 0.000 0.884 645 S HN 0.648 nan 8.310 nan 0.000 0.506 646 D N -0.523 119.986 120.400 0.183 0.000 3.041 646 D HA -0.134 4.504 4.640 -0.003 0.000 0.220 646 D C -0.875 175.629 176.300 0.341 0.000 1.157 646 D CA 1.015 55.148 54.000 0.221 0.000 0.876 646 D CB -1.069 39.839 40.800 0.180 0.000 1.107 646 D HN 0.494 nan 8.370 nan 0.000 0.422 647 W N 0.063 121.369 121.300 0.009 0.000 2.578 647 W HA 0.746 5.404 4.660 -0.003 0.000 0.364 647 W C 0.551 177.086 176.519 0.027 0.000 1.144 647 W CA -0.416 56.926 57.345 -0.004 0.000 1.242 647 W CB 0.717 30.164 29.460 -0.022 0.000 1.382 647 W HN -0.182 nan 8.180 nan 0.000 0.625 648 L N 2.455 123.817 121.223 0.232 0.000 2.359 648 L HA 0.474 4.813 4.340 -0.003 0.000 0.256 648 L C -0.749 176.246 176.870 0.209 0.000 1.026 648 L CA -1.321 53.645 54.840 0.209 0.000 0.828 648 L CB 1.791 43.964 42.059 0.190 0.000 1.406 648 L HN -0.008 nan 8.230 nan 0.000 0.413 649 I N 1.518 122.230 120.570 0.237 0.000 2.365 649 I HA 0.271 4.440 4.170 -0.003 0.000 0.291 649 I C -0.628 175.664 176.117 0.291 0.000 1.004 649 I CA 0.077 61.507 61.300 0.215 0.000 1.311 649 I CB 0.911 39.029 38.000 0.197 0.000 1.401 649 I HN 0.347 nan 8.210 nan 0.000 0.491 650 F N 5.711 125.711 119.950 0.083 0.000 2.493 650 F HA 0.715 5.241 4.527 -0.003 0.000 0.329 650 F C -0.385 175.467 175.800 0.086 0.000 1.126 650 F CA -0.503 57.566 58.000 0.115 0.000 0.937 650 F CB 1.477 40.480 39.000 0.005 0.000 1.146 650 F HN 0.504 nan 8.300 nan 0.000 0.442 651 A N 4.747 127.463 122.820 -0.174 0.000 2.330 651 A HA 0.900 5.219 4.320 -0.003 0.000 0.313 651 A C -1.443 176.050 177.584 -0.152 0.000 1.124 651 A CA -0.332 51.682 52.037 -0.038 0.000 0.774 651 A CB 0.962 20.033 19.000 0.118 0.000 1.198 651 A HN 1.171 nan 8.150 nan 0.000 0.465 652 A N 3.047 125.864 122.820 -0.005 0.000 2.356 652 A HA 0.780 5.098 4.320 -0.003 0.000 0.310 652 A C -1.087 176.485 177.584 -0.020 0.000 1.075 652 A CA -0.495 51.539 52.037 -0.006 0.000 0.746 652 A CB 0.997 20.054 19.000 0.095 0.000 1.221 652 A HN 0.914 nan 8.150 nan 0.000 0.443 653 D N 1.356 121.735 120.400 -0.034 0.000 2.738 653 D HA 0.404 5.042 4.640 -0.003 0.000 0.237 653 D C -1.271 175.005 176.300 -0.040 0.000 1.123 653 D CA -0.314 53.682 54.000 -0.006 0.000 0.856 653 D CB 0.974 41.824 40.800 0.083 0.000 1.552 653 D HN 0.411 nan 8.370 nan 0.000 0.480 654 Y N 0.397 120.725 120.300 0.047 0.000 2.411 654 Y HA 0.183 4.731 4.550 -0.003 0.000 0.333 654 Y C 1.388 177.297 175.900 0.015 0.000 1.186 654 Y CA 0.087 58.198 58.100 0.018 0.000 1.381 654 Y CB 1.290 39.748 38.460 -0.002 0.000 1.273 654 Y HN 0.307 nan 8.280 nan 0.000 0.546 655 S N 4.034 119.833 115.700 0.164 0.000 2.422 655 S HA 0.124 4.592 4.470 -0.003 0.000 0.298 655 S C -0.407 174.220 174.600 0.045 0.000 1.118 655 S CA -0.711 57.546 58.200 0.095 0.000 1.083 655 S CB 0.040 63.283 63.200 0.072 0.000 0.971 655 S HN 0.721 nan 8.310 nan 0.000 0.478 656 Q N 2.793 122.613 119.800 0.034 0.000 2.451 656 Q HA -0.221 4.117 4.340 -0.003 0.000 0.305 656 Q C 0.677 176.583 176.000 -0.157 0.000 1.345 656 Q CA 0.759 56.539 55.803 -0.038 0.000 0.854 656 Q CB -2.201 26.553 28.738 0.027 0.000 1.162 656 Q HN 0.919 nan 8.270 nan 0.000 0.440 657 I N -0.719 119.789 120.570 -0.104 0.000 2.286 657 I HA -0.289 3.879 4.170 -0.003 0.000 0.248 657 I C 2.049 178.033 176.117 -0.223 0.000 1.115 657 I CA 1.625 62.796 61.300 -0.214 0.000 1.392 657 I CB 0.222 38.056 38.000 -0.276 0.000 1.065 657 I HN 0.358 nan 8.210 nan 0.000 0.418 658 E N 0.493 120.609 120.200 -0.140 0.000 2.051 658 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 658 E C 2.257 178.772 176.600 -0.142 0.000 0.991 658 E CA 1.402 57.734 56.400 -0.113 0.000 0.799 658 E CB -0.138 29.533 29.700 -0.048 0.000 0.748 658 E HN 0.523 nan 8.360 nan 0.000 0.449 659 L N 0.390 121.523 121.223 -0.149 0.000 2.141 659 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 659 L C 2.511 179.262 176.870 -0.198 0.000 1.094 659 L CA 0.875 55.671 54.840 -0.074 0.000 0.763 659 L CB -0.178 41.952 42.059 0.118 0.000 0.908 659 L HN 0.043 nan 8.230 nan 0.000 0.437 660 R N -0.893 119.260 120.500 -0.578 0.000 2.092 660 R HA -0.100 4.238 4.340 -0.003 0.000 0.231 660 R C 2.245 178.361 176.300 -0.306 0.000 1.119 660 R CA 0.971 56.627 56.100 -0.740 0.000 0.970 660 R CB -0.329 29.492 30.300 -0.799 0.000 0.864 660 R HN 0.142 nan 8.270 nan 0.000 0.440 661 V N 1.348 121.115 119.914 -0.246 0.000 2.358 661 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 661 V C 2.148 178.178 176.094 -0.107 0.000 1.047 661 V CA 1.406 63.612 62.300 -0.156 0.000 1.035 661 V CB -0.406 31.321 31.823 -0.161 0.000 0.658 661 V HN 0.244 nan 8.190 nan 0.000 0.452 662 L N 1.078 122.222 121.223 -0.132 0.000 2.042 662 L HA -0.117 4.221 4.340 -0.003 0.000 0.210 662 L C 2.455 179.259 176.870 -0.111 0.000 1.076 662 L CA 2.456 57.199 54.840 -0.162 0.000 0.749 662 L CB -1.090 40.906 42.059 -0.105 0.000 0.893 662 L HN 0.231 nan 8.230 nan 0.000 0.432 663 A N -1.332 121.479 122.820 -0.014 0.000 1.908 663 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 663 A C 2.291 179.890 177.584 0.026 0.000 1.181 663 A CA 1.931 54.003 52.037 0.059 0.000 0.627 663 A CB -1.069 18.041 19.000 0.184 0.000 0.818 663 A HN 0.760 nan 8.150 nan 0.000 0.445 664 H N -0.172 118.849 119.070 -0.081 0.000 2.276 664 H HA -0.024 4.530 4.556 -0.003 0.000 0.301 664 H C 1.776 177.049 175.328 -0.091 0.000 1.073 664 H CA 2.087 58.089 56.048 -0.078 0.000 1.311 664 H CB -0.264 29.437 29.762 -0.101 0.000 1.379 664 H HN 0.395 nan 8.280 nan 0.000 0.494 665 I N 0.227 120.712 120.570 -0.141 0.000 2.226 665 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 665 I C 2.536 178.506 176.117 -0.246 0.000 1.100 665 I CA 1.201 62.361 61.300 -0.234 0.000 1.374 665 I CB -0.430 37.401 38.000 -0.282 0.000 1.057 665 I HN 0.452 nan 8.210 nan 0.000 0.413 666 A N -0.445 122.221 122.820 -0.256 0.000 2.123 666 A HA -0.063 4.255 4.320 -0.003 0.000 0.214 666 A C 1.085 178.658 177.584 -0.020 0.000 1.152 666 A CA 0.261 52.245 52.037 -0.089 0.000 0.728 666 A CB -0.291 18.685 19.000 -0.040 0.000 0.814 666 A HN 0.508 nan 8.150 nan 0.000 0.464 667 E N 0.424 120.585 120.200 -0.066 0.000 2.360 667 E HA -0.186 4.162 4.350 -0.003 0.000 0.238 667 E C -0.634 175.978 176.600 0.020 0.000 1.186 667 E CA 0.637 57.013 56.400 -0.040 0.000 0.719 667 E CB -1.298 28.369 29.700 -0.055 0.000 1.236 667 E HN 0.733 nan 8.360 nan 0.000 0.386 668 D N 0.553 120.987 120.400 0.056 0.000 2.325 668 D HA -0.004 4.635 4.640 -0.003 0.000 0.251 668 D C 0.812 177.168 176.300 0.093 0.000 1.196 668 D CA -0.241 53.820 54.000 0.101 0.000 0.866 668 D CB 0.758 41.663 40.800 0.174 0.000 1.101 668 D HN 0.029 nan 8.370 nan 0.000 0.476 669 D N 3.416 123.852 120.400 0.060 0.000 2.104 669 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 669 D C 1.487 177.813 176.300 0.043 0.000 0.994 669 D CA 1.042 55.065 54.000 0.038 0.000 0.830 669 D CB 0.048 40.853 40.800 0.009 0.000 0.959 669 D HN 0.483 nan 8.370 nan 0.000 0.452 670 N N 0.358 119.079 118.700 0.035 0.000 2.084 670 N HA -0.130 4.609 4.740 -0.003 0.000 0.190 670 N C 1.739 177.336 175.510 0.145 0.000 1.030 670 N CA 0.545 53.598 53.050 0.005 0.000 0.849 670 N CB -0.394 37.966 38.487 -0.212 0.000 1.012 670 N HN 0.055 nan 8.380 nan 0.000 0.423 671 L N 0.370 121.771 121.223 0.297 0.000 2.093 671 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 671 L C 2.183 179.152 176.870 0.166 0.000 1.085 671 L CA 1.368 56.342 54.840 0.224 0.000 0.755 671 L CB -0.461 41.695 42.059 0.162 0.000 0.904 671 L HN 0.263 nan 8.230 nan 0.000 0.435 672 M N -1.191 118.507 119.600 0.163 0.000 2.132 672 M HA -0.196 4.282 4.480 -0.003 0.000 0.263 672 M C 2.156 178.530 176.300 0.123 0.000 1.065 672 M CA 1.776 57.176 55.300 0.167 0.000 1.122 672 M CB -0.355 32.310 32.600 0.109 0.000 1.365 672 M HN 0.215 nan 8.290 nan 0.000 0.411 673 E N 0.915 121.155 120.200 0.066 0.000 2.077 673 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 673 E C 1.815 178.414 176.600 -0.001 0.000 0.989 673 E CA 1.871 58.289 56.400 0.029 0.000 0.800 673 E CB -0.175 29.527 29.700 0.003 0.000 0.746 673 E HN 0.391 nan 8.360 nan 0.000 0.452 674 A N -0.223 122.566 122.820 -0.051 0.000 1.892 674 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 674 A C 2.174 179.623 177.584 -0.226 0.000 1.188 674 A CA 1.682 53.608 52.037 -0.185 0.000 0.631 674 A CB -1.057 17.754 19.000 -0.315 0.000 0.822 674 A HN 0.422 nan 8.150 nan 0.000 0.447 675 F N -0.789 119.162 119.950 0.001 0.000 2.367 675 F HA -0.019 4.506 4.527 -0.003 0.000 0.298 675 F C 2.551 178.349 175.800 -0.002 0.000 1.094 675 F CA 0.967 58.961 58.000 -0.010 0.000 1.409 675 F CB -0.067 38.924 39.000 -0.016 0.000 1.064 675 F HN 0.085 nan 8.300 nan 0.000 0.528 676 R N 0.118 120.712 120.500 0.157 0.000 2.148 676 R HA -0.060 4.278 4.340 -0.003 0.000 0.227 676 R C 1.795 178.131 176.300 0.060 0.000 1.103 676 R CA 0.923 57.081 56.100 0.096 0.000 0.983 676 R CB -0.180 30.161 30.300 0.068 0.000 0.874 676 R HN 0.239 nan 8.270 nan 0.000 0.451 677 R N 0.247 120.768 120.500 0.035 0.000 2.310 677 R HA -0.019 4.319 4.340 -0.003 0.000 0.202 677 R C -0.108 176.201 176.300 0.014 0.000 0.933 677 R CA 0.226 56.333 56.100 0.011 0.000 1.054 677 R CB 0.094 30.384 30.300 -0.017 0.000 0.985 677 R HN 0.059 nan 8.270 nan 0.000 0.489 678 D N 0.575 121.003 120.400 0.045 0.000 2.708 678 D HA -0.164 4.474 4.640 -0.003 0.000 0.236 678 D C -0.997 175.306 176.300 0.005 0.000 1.146 678 D CA 0.380 54.419 54.000 0.065 0.000 0.662 678 D CB -0.700 40.136 40.800 0.061 0.000 1.059 678 D HN -0.056 nan 8.370 nan 0.000 0.428 679 L N 0.953 122.138 121.223 -0.064 0.000 2.464 679 L HA 0.253 4.591 4.340 -0.003 0.000 0.264 679 L C 0.912 177.714 176.870 -0.114 0.000 1.199 679 L CA 0.068 54.851 54.840 -0.096 0.000 0.818 679 L CB 0.580 42.555 42.059 -0.140 0.000 1.102 679 L HN 0.150 nan 8.230 nan 0.000 0.473 680 D N 1.636 121.986 120.400 -0.084 0.000 2.342 680 D HA -0.064 4.574 4.640 -0.003 0.000 0.260 680 D C 1.131 177.337 176.300 -0.157 0.000 1.278 680 D CA -0.046 53.904 54.000 -0.083 0.000 0.910 680 D CB 0.439 41.223 40.800 -0.028 0.000 1.079 680 D HN 0.411 nan 8.370 nan 0.000 0.496 681 I N 5.040 125.444 120.570 -0.277 0.000 2.361 681 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 681 I C 1.725 177.679 176.117 -0.272 0.000 1.133 681 I CA 1.427 62.499 61.300 -0.379 0.000 1.413 681 I CB -0.215 37.500 38.000 -0.475 0.000 1.073 681 I HN 0.503 nan 8.210 nan 0.000 0.424 682 H N -0.903 118.138 119.070 -0.049 0.000 2.436 682 H HA 0.042 4.596 4.556 -0.003 0.000 0.294 682 H C 2.179 177.506 175.328 -0.002 0.000 1.048 682 H CA 1.667 57.701 56.048 -0.023 0.000 1.353 682 H CB -0.780 28.984 29.762 0.003 0.000 1.414 682 H HN 0.281 nan 8.280 nan 0.000 0.536 683 T N 1.145 115.753 114.554 0.090 0.000 2.777 683 T HA -0.114 4.234 4.350 -0.003 0.000 0.266 683 T C 2.115 176.833 174.700 0.030 0.000 1.040 683 T CA 1.530 63.666 62.100 0.060 0.000 1.141 683 T CB 0.134 69.022 68.868 0.032 0.000 0.868 683 T HN 0.162 nan 8.240 nan 0.000 0.444 684 K N 1.400 121.793 120.400 -0.011 0.000 2.026 684 K HA -0.071 4.247 4.320 -0.003 0.000 0.208 684 K C 2.213 178.828 176.600 0.024 0.000 1.048 684 K CA 1.779 58.053 56.287 -0.020 0.000 0.929 684 K CB -0.999 31.457 32.500 -0.072 0.000 0.713 684 K HN 0.218 nan 8.250 nan 0.000 0.439 685 T N 0.487 115.073 114.554 0.053 0.000 2.746 685 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 685 T C 1.824 176.507 174.700 -0.029 0.000 1.039 685 T CA 1.428 63.586 62.100 0.097 0.000 1.142 685 T CB -0.539 68.394 68.868 0.109 0.000 0.866 685 T HN 0.404 nan 8.240 nan 0.000 0.444 686 A N 1.371 124.194 122.820 0.004 0.000 1.877 686 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 686 A C 2.340 179.963 177.584 0.064 0.000 1.186 686 A CA 1.606 53.676 52.037 0.055 0.000 0.620 686 A CB -0.720 18.425 19.000 0.241 0.000 0.822 686 A HN 0.451 nan 8.150 nan 0.000 0.443 687 M N -0.549 119.077 119.600 0.044 0.000 2.108 687 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 687 M C 1.595 177.874 176.300 -0.036 0.000 1.066 687 M CA 1.830 57.144 55.300 0.023 0.000 1.107 687 M CB -0.484 32.114 32.600 -0.003 0.000 1.356 687 M HN 0.329 nan 8.290 nan 0.000 0.406 688 D N 0.457 120.801 120.400 -0.094 0.000 2.091 688 D HA -0.088 4.550 4.640 -0.003 0.000 0.199 688 D C 1.870 178.053 176.300 -0.196 0.000 0.980 688 D CA 1.454 55.352 54.000 -0.172 0.000 0.831 688 D CB -0.374 40.264 40.800 -0.269 0.000 0.987 688 D HN 0.532 nan 8.370 nan 0.000 0.460 689 I N -2.797 117.602 120.570 -0.285 0.000 2.761 689 I HA -0.046 4.122 4.170 -0.003 0.000 0.261 689 I C 1.111 176.992 176.117 -0.394 0.000 1.198 689 I CA 0.962 62.026 61.300 -0.394 0.000 1.482 689 I CB -0.246 37.406 38.000 -0.581 0.000 1.100 689 I HN -0.233 nan 8.210 nan 0.000 0.445 690 F N 1.544 121.455 119.950 -0.065 0.000 2.695 690 F HA 0.316 4.841 4.527 -0.003 0.000 0.303 690 F C 0.603 176.383 175.800 -0.033 0.000 1.091 690 F CA -0.773 57.194 58.000 -0.054 0.000 1.300 690 F CB -0.603 38.352 39.000 -0.075 0.000 1.071 690 F HN 0.132 nan 8.300 nan 0.000 0.578 691 Q N 0.780 120.630 119.800 0.082 0.000 2.453 691 Q HA -0.101 4.237 4.340 -0.003 0.000 0.350 691 Q C -0.802 175.229 176.000 0.051 0.000 1.447 691 Q CA 0.478 56.305 55.803 0.039 0.000 0.968 691 Q CB -1.619 27.140 28.738 0.034 0.000 1.175 691 Q HN 0.306 nan 8.270 nan 0.000 0.354 692 V N -3.158 116.785 119.914 0.049 0.000 3.188 692 V HA 0.849 4.967 4.120 -0.003 0.000 0.305 692 V C 0.345 176.451 176.094 0.019 0.000 1.232 692 V CA -0.483 61.839 62.300 0.037 0.000 1.043 692 V CB 2.142 33.996 31.823 0.052 0.000 1.068 692 V HN 0.422 nan 8.190 nan 0.000 0.439 693 S N -0.051 115.655 115.700 0.010 0.000 2.634 693 S HA 0.281 4.749 4.470 -0.003 0.000 0.261 693 S C 0.983 175.587 174.600 0.006 0.000 1.271 693 S CA 0.662 58.863 58.200 0.001 0.000 0.985 693 S CB 0.974 64.172 63.200 -0.003 0.000 0.968 693 S HN 1.133 nan 8.310 nan 0.000 0.568 694 E N 0.846 121.046 120.200 0.000 0.000 2.058 694 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 694 E C 1.286 177.890 176.600 0.006 0.000 0.997 694 E CA 1.752 58.154 56.400 0.003 0.000 0.801 694 E CB -0.366 29.332 29.700 -0.004 0.000 0.746 694 E HN 0.879 nan 8.360 nan 0.000 0.450 695 D N -0.083 120.318 120.400 0.002 0.000 2.371 695 D HA -0.145 4.493 4.640 -0.003 0.000 0.221 695 D C 1.054 177.354 176.300 0.001 0.000 0.986 695 D CA 0.679 54.679 54.000 0.001 0.000 0.899 695 D CB -0.222 40.576 40.800 -0.002 0.000 0.902 695 D HN 0.356 nan 8.370 nan 0.000 0.530 696 E N -0.240 119.962 120.200 0.004 0.000 2.447 696 E HA 0.088 4.436 4.350 -0.003 0.000 0.195 696 E C 0.034 176.636 176.600 0.002 0.000 1.028 696 E CA -0.106 56.295 56.400 0.002 0.000 0.876 696 E CB 0.881 30.584 29.700 0.006 0.000 0.885 696 E HN 0.088 nan 8.360 nan 0.000 0.500 697 V N 3.169 123.092 119.914 0.014 0.000 2.439 697 V HA 0.001 4.119 4.120 -0.003 0.000 0.271 697 V C 0.726 176.821 176.094 0.002 0.000 1.040 697 V CA 0.019 62.332 62.300 0.022 0.000 1.002 697 V CB 0.473 32.324 31.823 0.047 0.000 1.000 697 V HN 0.221 nan 8.190 nan 0.000 0.477 698 T N 3.677 118.218 114.554 -0.022 0.000 2.847 698 T HA 0.355 4.703 4.350 -0.003 0.000 0.279 698 T C -1.705 172.984 174.700 -0.018 0.000 0.984 698 T CA -1.879 60.204 62.100 -0.028 0.000 0.988 698 T CB 1.480 70.316 68.868 -0.053 0.000 1.040 698 T HN 0.361 nan 8.240 nan 0.000 0.528 699 P HA -0.059 nan 4.420 nan 0.000 0.216 699 P C 1.396 178.691 177.300 -0.009 0.000 1.150 699 P CA 0.882 63.979 63.100 -0.005 0.000 0.837 699 P CB -0.024 31.672 31.700 -0.007 0.000 0.786 700 N N -1.348 117.335 118.700 -0.028 0.000 2.188 700 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 700 N C 1.635 177.117 175.510 -0.048 0.000 1.018 700 N CA 1.169 54.199 53.050 -0.033 0.000 0.858 700 N CB -0.542 37.917 38.487 -0.047 0.000 0.989 700 N HN 0.012 nan 8.380 nan 0.000 0.426 701 M N -0.351 119.194 119.600 -0.091 0.000 2.117 701 M HA -0.125 4.353 4.480 -0.003 0.000 0.262 701 M C 2.292 178.652 176.300 0.100 0.000 1.065 701 M CA 1.278 56.508 55.300 -0.116 0.000 1.114 701 M CB -0.181 32.318 32.600 -0.169 0.000 1.361 701 M HN 0.138 nan 8.290 nan 0.000 0.408 702 R N 0.368 120.911 120.500 0.071 0.000 2.081 702 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 702 R C 2.315 178.649 176.300 0.056 0.000 1.131 702 R CA 1.612 57.766 56.100 0.091 0.000 0.960 702 R CB -0.214 30.129 30.300 0.072 0.000 0.856 702 R HN 0.271 nan 8.270 nan 0.000 0.436 703 R N 0.350 120.868 120.500 0.030 0.000 2.091 703 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 703 R C 2.112 178.431 176.300 0.031 0.000 1.136 703 R CA 1.974 58.080 56.100 0.011 0.000 0.959 703 R CB -0.081 30.226 30.300 0.012 0.000 0.856 703 R HN 0.411 nan 8.270 nan 0.000 0.437 704 Q N -0.508 119.336 119.800 0.073 0.000 2.123 704 Q HA -0.058 4.280 4.340 -0.003 0.000 0.199 704 Q C 2.152 178.203 176.000 0.084 0.000 0.966 704 Q CA 1.231 57.104 55.803 0.116 0.000 0.845 704 Q CB -0.005 28.832 28.738 0.165 0.000 0.907 704 Q HN 0.435 nan 8.270 nan 0.000 0.439 705 A N 1.907 124.789 122.820 0.104 0.000 1.902 705 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 705 A C 2.059 179.652 177.584 0.016 0.000 1.181 705 A CA 1.677 53.728 52.037 0.023 0.000 0.623 705 A CB -0.439 18.608 19.000 0.079 0.000 0.818 705 A HN 0.226 nan 8.150 nan 0.000 0.443 706 K N -0.264 120.111 120.400 -0.042 0.000 2.097 706 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 706 K C 2.100 178.692 176.600 -0.012 0.000 1.049 706 K CA 1.264 57.390 56.287 -0.268 0.000 0.933 706 K CB -0.330 31.847 32.500 -0.539 0.000 0.717 706 K HN 0.365 nan 8.250 nan 0.000 0.442 707 A N 0.591 123.436 122.820 0.042 0.000 1.933 707 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 707 A C 2.207 179.826 177.584 0.057 0.000 1.175 707 A CA 1.535 53.628 52.037 0.093 0.000 0.628 707 A CB -0.541 18.509 19.000 0.083 0.000 0.814 707 A HN 0.174 nan 8.150 nan 0.000 0.444 708 V N 0.965 120.882 119.914 0.005 0.000 2.343 708 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 708 V C 2.335 178.297 176.094 -0.219 0.000 1.051 708 V CA 2.085 64.332 62.300 -0.088 0.000 1.036 708 V CB -0.981 30.774 31.823 -0.113 0.000 0.654 708 V HN 0.541 nan 8.190 nan 0.000 0.451 709 N N -0.045 118.551 118.700 -0.173 0.000 2.069 709 N HA -0.159 4.579 4.740 -0.003 0.000 0.191 709 N C 1.701 177.012 175.510 -0.331 0.000 1.031 709 N CA 1.614 54.510 53.050 -0.257 0.000 0.852 709 N CB -0.492 37.933 38.487 -0.103 0.000 1.018 709 N HN 0.436 nan 8.380 nan 0.000 0.423 710 F N 1.011 120.795 119.950 -0.276 0.000 2.171 710 F HA -0.037 4.488 4.527 -0.003 0.000 0.300 710 F C 2.480 177.844 175.800 -0.726 0.000 1.090 710 F CA 1.247 58.936 58.000 -0.519 0.000 1.293 710 F CB -0.810 37.941 39.000 -0.414 0.000 1.013 710 F HN 0.082 nan 8.300 nan 0.000 0.486 711 G N 0.191 108.869 108.800 -0.204 0.000 2.404 711 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.215 711 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.215 711 G C 1.720 176.543 174.900 -0.128 0.000 1.174 711 G CA 0.701 45.728 45.100 -0.122 0.000 0.780 711 G HN 0.171 nan 8.290 nan 0.000 0.537 712 I N 1.125 121.535 120.570 -0.267 0.000 2.208 712 I HA -0.137 4.031 4.170 -0.003 0.000 0.245 712 I C 2.937 179.002 176.117 -0.086 0.000 1.097 712 I CA 0.825 61.959 61.300 -0.277 0.000 1.363 712 I CB -1.053 36.546 38.000 -0.668 0.000 1.051 712 I HN 0.031 nan 8.210 nan 0.000 0.413 713 V N -0.128 119.705 119.914 -0.135 0.000 2.515 713 V HA -0.260 3.858 4.120 -0.003 0.000 0.250 713 V C 2.064 178.300 176.094 0.237 0.000 1.058 713 V CA 1.472 63.774 62.300 0.002 0.000 1.064 713 V CB -0.775 30.993 31.823 -0.092 0.000 0.675 713 V HN 0.395 nan 8.190 nan 0.000 0.461 714 Y N 0.016 120.370 120.300 0.090 0.000 2.490 714 Y HA 0.295 4.843 4.550 -0.003 0.000 0.281 714 Y C 1.984 177.951 175.900 0.111 0.000 1.174 714 Y CA -0.030 58.137 58.100 0.111 0.000 1.295 714 Y CB 0.018 38.551 38.460 0.121 0.000 1.062 714 Y HN 0.412 nan 8.280 nan 0.000 0.522 715 G N 2.053 110.997 108.800 0.241 0.000 2.187 715 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.261 715 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.261 715 G C 0.275 175.286 174.900 0.185 0.000 1.000 715 G CA 0.196 45.413 45.100 0.195 0.000 0.718 715 G HN 0.482 nan 8.290 nan 0.000 0.519 716 I N 1.528 122.213 120.570 0.191 0.000 3.017 716 I HA 0.109 4.277 4.170 -0.003 0.000 0.310 716 I C 1.510 177.712 176.117 0.141 0.000 1.220 716 I CA 1.048 62.450 61.300 0.170 0.000 1.450 716 I CB 0.447 38.537 38.000 0.150 0.000 1.317 716 I HN 0.548 nan 8.210 nan 0.000 0.570 717 S N 3.473 119.259 115.700 0.143 0.000 2.686 717 S HA 0.183 4.652 4.470 -0.003 0.000 0.270 717 S C 0.726 175.395 174.600 0.115 0.000 1.194 717 S CA -0.059 58.231 58.200 0.149 0.000 0.990 717 S CB 1.229 64.541 63.200 0.187 0.000 1.029 717 S HN 0.720 nan 8.310 nan 0.000 0.560 718 D N -0.354 120.092 120.400 0.076 0.000 2.178 718 D HA -0.138 4.500 4.640 -0.003 0.000 0.202 718 D C 1.330 177.587 176.300 -0.072 0.000 0.974 718 D CA 1.247 55.226 54.000 -0.036 0.000 0.841 718 D CB -0.599 40.121 40.800 -0.134 0.000 0.953 718 D HN 0.567 nan 8.370 nan 0.000 0.478 719 Y N 1.120 121.458 120.300 0.063 0.000 2.263 719 Y HA 0.170 4.718 4.550 -0.003 0.000 0.292 719 Y C 2.783 178.710 175.900 0.044 0.000 1.130 719 Y CA 1.212 59.341 58.100 0.048 0.000 1.179 719 Y CB -0.630 37.863 38.460 0.055 0.000 0.998 719 Y HN 0.138 nan 8.280 nan 0.000 0.532 720 G N -0.416 108.507 108.800 0.205 0.000 2.418 720 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 720 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 720 G C 1.647 176.618 174.900 0.118 0.000 1.158 720 G CA 0.980 46.166 45.100 0.142 0.000 0.771 720 G HN 0.336 nan 8.290 nan 0.000 0.545 721 L N 1.252 122.536 121.223 0.102 0.000 2.056 721 L HA 0.258 4.597 4.340 -0.003 0.000 0.207 721 L C 3.047 179.960 176.870 0.073 0.000 1.078 721 L CA 1.966 56.857 54.840 0.086 0.000 0.749 721 L CB -0.674 41.429 42.059 0.073 0.000 0.901 721 L HN 0.220 nan 8.230 nan 0.000 0.433 722 A N -1.105 121.745 122.820 0.049 0.000 1.902 722 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 722 A C 2.291 179.916 177.584 0.069 0.000 1.181 722 A CA 1.754 53.810 52.037 0.031 0.000 0.623 722 A CB -0.699 18.303 19.000 0.003 0.000 0.818 722 A HN 0.591 nan 8.150 nan 0.000 0.443 723 Q N 0.333 120.192 119.800 0.098 0.000 2.079 723 Q HA -0.175 4.163 4.340 -0.003 0.000 0.200 723 Q C 1.752 177.794 176.000 0.070 0.000 0.974 723 Q CA 2.165 58.020 55.803 0.087 0.000 0.840 723 Q CB -0.426 28.366 28.738 0.091 0.000 0.898 723 Q HN 0.837 nan 8.270 nan 0.000 0.430 724 N N -0.331 118.413 118.700 0.072 0.000 2.142 724 N HA -0.061 4.677 4.740 -0.003 0.000 0.186 724 N C 1.659 177.206 175.510 0.062 0.000 1.023 724 N CA 0.802 53.889 53.050 0.061 0.000 0.852 724 N CB 0.058 38.584 38.487 0.065 0.000 0.998 724 N HN 0.169 nan 8.380 nan 0.000 0.424 725 L N 0.192 121.462 121.223 0.078 0.000 2.591 725 L HA 0.108 4.446 4.340 -0.003 0.000 0.228 725 L C 0.081 176.994 176.870 0.071 0.000 1.133 725 L CA -0.124 54.770 54.840 0.091 0.000 0.880 725 L CB -0.318 41.827 42.059 0.143 0.000 1.033 725 L HN 0.249 nan 8.230 nan 0.000 0.450 726 N N 1.250 119.986 118.700 0.059 0.000 2.708 726 N HA -0.209 4.529 4.740 -0.003 0.000 0.255 726 N C -0.545 174.989 175.510 0.040 0.000 1.046 726 N CA 0.696 53.777 53.050 0.051 0.000 0.715 726 N CB -0.926 37.590 38.487 0.049 0.000 0.895 726 N HN 0.568 nan 8.380 nan 0.000 0.545 727 I N -4.058 116.527 120.570 0.025 0.000 3.466 727 I HA 0.662 4.830 4.170 -0.003 0.000 0.311 727 I C 0.557 176.659 176.117 -0.025 0.000 1.155 727 I CA -0.932 60.362 61.300 -0.010 0.000 0.959 727 I CB 1.575 39.545 38.000 -0.049 0.000 1.332 727 I HN 0.157 nan 8.210 nan 0.000 0.483 728 S N 0.917 116.581 115.700 -0.060 0.000 2.624 728 S HA 0.308 4.776 4.470 -0.003 0.000 0.263 728 S C 0.956 175.478 174.600 -0.130 0.000 1.287 728 S CA -0.378 57.784 58.200 -0.064 0.000 0.990 728 S CB 1.488 64.650 63.200 -0.065 0.000 0.950 728 S HN 0.886 nan 8.310 nan 0.000 0.561 729 R N 1.297 121.691 120.500 -0.178 0.000 2.062 729 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 729 R C 2.026 178.164 176.300 -0.269 0.000 1.136 729 R CA 1.563 57.440 56.100 -0.371 0.000 0.948 729 R CB -0.439 29.451 30.300 -0.683 0.000 0.845 729 R HN 0.809 nan 8.270 nan 0.000 0.430 730 K N 0.918 121.202 120.400 -0.193 0.000 2.074 730 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 730 K C 1.822 178.325 176.600 -0.162 0.000 1.048 730 K CA 1.769 57.972 56.287 -0.140 0.000 0.926 730 K CB -0.579 31.867 32.500 -0.091 0.000 0.713 730 K HN 0.413 nan 8.250 nan 0.000 0.444 731 E N 1.016 121.093 120.200 -0.204 0.000 2.051 731 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 731 E C 2.179 178.463 176.600 -0.527 0.000 0.991 731 E CA 1.314 57.514 56.400 -0.333 0.000 0.799 731 E CB -0.223 29.284 29.700 -0.321 0.000 0.748 731 E HN 0.465 nan 8.360 nan 0.000 0.449 732 A N 1.324 123.913 122.820 -0.386 0.000 1.933 732 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 732 A C 2.368 179.864 177.584 -0.147 0.000 1.175 732 A CA 1.721 53.583 52.037 -0.291 0.000 0.628 732 A CB -0.652 18.261 19.000 -0.145 0.000 0.814 732 A HN 0.308 nan 8.150 nan 0.000 0.444 733 A N -0.307 122.436 122.820 -0.128 0.000 1.933 733 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 733 A C 1.921 179.518 177.584 0.022 0.000 1.175 733 A CA 1.702 53.718 52.037 -0.035 0.000 0.628 733 A CB -0.504 18.466 19.000 -0.051 0.000 0.814 733 A HN 0.639 nan 8.150 nan 0.000 0.444 734 E N -0.903 119.286 120.200 -0.017 0.000 2.110 734 E HA -0.122 4.227 4.350 -0.003 0.000 0.193 734 E C 1.732 178.472 176.600 0.233 0.000 0.988 734 E CA 1.023 57.471 56.400 0.079 0.000 0.804 734 E CB -0.281 29.449 29.700 0.050 0.000 0.745 734 E HN 0.792 nan 8.360 nan 0.000 0.458 735 F N 0.626 120.597 119.950 0.036 0.000 2.102 735 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 735 F C 2.337 178.121 175.800 -0.027 0.000 1.105 735 F CA 0.378 58.381 58.000 0.005 0.000 1.239 735 F CB -0.165 38.846 39.000 0.018 0.000 0.991 735 F HN 0.018 nan 8.300 nan 0.000 0.474 736 I N 0.086 120.758 120.570 0.170 0.000 2.226 736 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 736 I C 2.382 178.527 176.117 0.048 0.000 1.100 736 I CA 1.310 62.607 61.300 -0.004 0.000 1.374 736 I CB -0.431 37.590 38.000 0.035 0.000 1.057 736 I HN 0.095 nan 8.210 nan 0.000 0.413 737 E N 1.370 121.674 120.200 0.172 0.000 2.077 737 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 737 E C 2.293 179.003 176.600 0.184 0.000 0.989 737 E CA 1.443 57.980 56.400 0.229 0.000 0.800 737 E CB -0.029 29.772 29.700 0.168 0.000 0.746 737 E HN 0.168 nan 8.360 nan 0.000 0.452 738 R N -0.516 120.063 120.500 0.131 0.000 2.081 738 R HA -0.148 4.191 4.340 -0.003 0.000 0.235 738 R C 2.367 178.688 176.300 0.034 0.000 1.131 738 R CA 1.443 57.581 56.100 0.064 0.000 0.960 738 R CB -1.197 29.119 30.300 0.025 0.000 0.856 738 R HN 0.393 nan 8.270 nan 0.000 0.436 739 Y N 0.710 120.963 120.300 -0.080 0.000 2.128 739 Y HA -0.253 4.295 4.550 -0.003 0.000 0.284 739 Y C 1.948 177.887 175.900 0.065 0.000 1.154 739 Y CA 1.643 59.705 58.100 -0.064 0.000 1.149 739 Y CB -0.372 37.923 38.460 -0.274 0.000 0.976 739 Y HN -0.129 nan 8.280 nan 0.000 0.505 740 F N 0.796 120.925 119.950 0.298 0.000 2.293 740 F HA -0.122 4.403 4.527 -0.003 0.000 0.300 740 F C 2.225 178.052 175.800 0.045 0.000 1.086 740 F CA 1.425 59.547 58.000 0.203 0.000 1.375 740 F CB -0.679 38.442 39.000 0.202 0.000 1.045 740 F HN 0.198 nan 8.300 nan 0.000 0.516 741 E N -0.661 119.634 120.200 0.158 0.000 2.107 741 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 741 E C 2.210 178.742 176.600 -0.112 0.000 0.982 741 E CA 1.345 57.765 56.400 0.032 0.000 0.809 741 E CB -0.213 29.495 29.700 0.013 0.000 0.756 741 E HN 0.229 nan 8.360 nan 0.000 0.459 742 S N 0.011 115.555 115.700 -0.260 0.000 2.461 742 S HA 0.029 4.497 4.470 -0.003 0.000 0.228 742 S C 0.342 174.383 174.600 -0.931 0.000 1.005 742 S CA 0.567 58.395 58.200 -0.621 0.000 0.942 742 S CB 0.147 62.857 63.200 -0.816 0.000 0.776 742 S HN 0.117 nan 8.310 nan 0.000 0.514 743 F N 1.429 121.220 119.950 -0.265 0.000 2.622 743 F HA 0.342 4.867 4.527 -0.003 0.000 0.338 743 F C -1.877 173.943 175.800 0.033 0.000 1.334 743 F CA -2.107 55.783 58.000 -0.183 0.000 1.179 743 F CB 1.240 40.002 39.000 -0.397 0.000 1.471 743 F HN -0.037 nan 8.300 nan 0.000 0.576 744 P HA -0.164 nan 4.420 nan 0.000 0.218 744 P C 1.744 179.130 177.300 0.143 0.000 1.148 744 P CA 1.623 64.796 63.100 0.123 0.000 0.822 744 P CB 0.310 32.037 31.700 0.044 0.000 0.784 745 G N 0.351 109.241 108.800 0.150 0.000 2.418 745 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 745 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 745 G C 1.743 176.771 174.900 0.214 0.000 1.158 745 G CA 0.747 45.935 45.100 0.146 0.000 0.771 745 G HN 0.184 nan 8.290 nan 0.000 0.545 746 V N 0.809 120.904 119.914 0.300 0.000 2.343 746 V HA -0.145 3.973 4.120 -0.003 0.000 0.247 746 V C 2.658 179.001 176.094 0.416 0.000 1.051 746 V CA 2.196 64.739 62.300 0.404 0.000 1.036 746 V CB -0.389 31.745 31.823 0.517 0.000 0.654 746 V HN 0.426 nan 8.190 nan 0.000 0.451 747 K N 0.304 120.905 120.400 0.335 0.000 2.057 747 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 747 K C 2.405 178.948 176.600 -0.095 0.000 1.049 747 K CA 1.802 58.006 56.287 -0.139 0.000 0.931 747 K CB -0.157 32.196 32.500 -0.245 0.000 0.714 747 K HN 0.301 nan 8.250 nan 0.000 0.440 748 R N -0.424 120.090 120.500 0.024 0.000 2.091 748 R HA -0.217 4.121 4.340 -0.003 0.000 0.238 748 R C 2.383 178.703 176.300 0.033 0.000 1.136 748 R CA 1.867 57.976 56.100 0.015 0.000 0.959 748 R CB -0.508 29.822 30.300 0.049 0.000 0.856 748 R HN 0.352 nan 8.270 nan 0.000 0.437 749 Y N 0.536 120.844 120.300 0.014 0.000 2.145 749 Y HA -0.235 4.314 4.550 -0.003 0.000 0.286 749 Y C 1.993 177.899 175.900 0.010 0.000 1.145 749 Y CA 1.767 59.878 58.100 0.019 0.000 1.148 749 Y CB -0.157 38.332 38.460 0.048 0.000 0.981 749 Y HN 0.018 nan 8.280 nan 0.000 0.507 750 M N 0.564 120.046 119.600 -0.196 0.000 2.149 750 M HA -0.204 4.274 4.480 -0.003 0.000 0.261 750 M C 1.971 178.114 176.300 -0.261 0.000 1.064 750 M CA 1.749 56.889 55.300 -0.267 0.000 1.102 750 M CB -1.198 31.387 32.600 -0.024 0.000 1.369 750 M HN 0.440 nan 8.290 nan 0.000 0.408 751 E N 0.072 120.152 120.200 -0.201 0.000 2.028 751 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 751 E C 1.844 178.350 176.600 -0.157 0.000 0.988 751 E CA 0.959 57.264 56.400 -0.158 0.000 0.799 751 E CB -0.134 29.488 29.700 -0.130 0.000 0.755 751 E HN 0.488 nan 8.360 nan 0.000 0.447 752 N N 0.925 119.528 118.700 -0.161 0.000 2.188 752 N HA -0.138 4.601 4.740 -0.003 0.000 0.184 752 N C 1.784 177.182 175.510 -0.187 0.000 1.018 752 N CA 0.659 53.627 53.050 -0.138 0.000 0.858 752 N CB -0.165 38.272 38.487 -0.082 0.000 0.989 752 N HN 0.107 nan 8.380 nan 0.000 0.426 753 I N 0.475 120.845 120.570 -0.333 0.000 2.439 753 I HA -0.114 4.054 4.170 -0.003 0.000 0.251 753 I C 1.802 177.787 176.117 -0.219 0.000 1.139 753 I CA 0.672 61.771 61.300 -0.334 0.000 1.438 753 I CB -0.087 37.528 38.000 -0.642 0.000 1.085 753 I HN -0.160 nan 8.210 nan 0.000 0.427 754 V N 0.273 120.068 119.914 -0.198 0.000 2.427 754 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 754 V C 2.480 178.511 176.094 -0.105 0.000 1.051 754 V CA 1.437 63.661 62.300 -0.128 0.000 1.048 754 V CB -0.683 31.079 31.823 -0.102 0.000 0.666 754 V HN 0.417 nan 8.190 nan 0.000 0.456 755 Q N -0.286 119.451 119.800 -0.106 0.000 2.119 755 Q HA -0.187 4.151 4.340 -0.003 0.000 0.201 755 Q C 2.208 178.151 176.000 -0.095 0.000 0.972 755 Q CA 1.491 57.243 55.803 -0.084 0.000 0.847 755 Q CB -0.247 28.447 28.738 -0.073 0.000 0.903 755 Q HN 0.761 nan 8.270 nan 0.000 0.433 756 E N 0.145 120.275 120.200 -0.117 0.000 2.072 756 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 756 E C 1.782 178.275 176.600 -0.178 0.000 0.985 756 E CA 0.891 57.206 56.400 -0.140 0.000 0.801 756 E CB 0.081 29.697 29.700 -0.141 0.000 0.750 756 E HN 0.279 nan 8.360 nan 0.000 0.452 757 A N 1.516 124.242 122.820 -0.157 0.000 1.933 757 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 757 A C 2.091 179.612 177.584 -0.104 0.000 1.175 757 A CA 1.703 53.651 52.037 -0.148 0.000 0.628 757 A CB -0.436 18.503 19.000 -0.102 0.000 0.814 757 A HN 0.198 nan 8.150 nan 0.000 0.444 758 K N -0.766 119.585 120.400 -0.081 0.000 2.025 758 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 758 K C 2.352 178.922 176.600 -0.049 0.000 1.049 758 K CA 1.467 57.725 56.287 -0.049 0.000 0.933 758 K CB -0.212 32.263 32.500 -0.041 0.000 0.714 758 K HN 0.521 nan 8.250 nan 0.000 0.438 759 Q N 1.105 120.862 119.800 -0.071 0.000 2.016 759 Q HA -0.168 4.170 4.340 -0.003 0.000 0.200 759 Q C 1.654 177.610 176.000 -0.075 0.000 0.978 759 Q CA 1.774 57.539 55.803 -0.064 0.000 0.833 759 Q CB 0.087 28.782 28.738 -0.072 0.000 0.895 759 Q HN 0.291 nan 8.270 nan 0.000 0.427 760 K N -1.468 118.834 120.400 -0.163 0.000 2.186 760 K HA 0.028 4.346 4.320 -0.003 0.000 0.202 760 K C 1.167 177.715 176.600 -0.088 0.000 1.052 760 K CA 0.709 56.856 56.287 -0.234 0.000 0.965 760 K CB 0.241 32.344 32.500 -0.662 0.000 0.746 760 K HN 0.492 nan 8.250 nan 0.000 0.457 761 G N 0.633 109.392 108.800 -0.069 0.000 2.176 761 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.232 761 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.232 761 G C -0.199 174.836 174.900 0.225 0.000 0.986 761 G CA 0.426 45.611 45.100 0.142 0.000 0.643 761 G HN 0.389 nan 8.290 nan 0.000 0.522 762 Y N -2.219 118.055 120.300 -0.044 0.000 2.713 762 Y HA 0.724 5.272 4.550 -0.003 0.000 0.335 762 Y C -0.410 175.407 175.900 -0.139 0.000 1.222 762 Y CA -1.204 56.787 58.100 -0.181 0.000 1.061 762 Y CB 0.842 38.979 38.460 -0.538 0.000 1.314 762 Y HN 1.042 nan 8.280 nan 0.000 0.453 763 V N -0.806 119.102 119.914 -0.009 0.000 3.001 763 V HA 1.004 5.123 4.120 -0.003 0.000 0.314 763 V C -0.470 175.683 176.094 0.098 0.000 1.099 763 V CA -0.207 62.078 62.300 -0.024 0.000 0.989 763 V CB 1.330 33.139 31.823 -0.023 0.000 1.040 763 V HN 1.406 nan 8.190 nan 0.000 0.434 764 T N -0.738 113.870 114.554 0.090 0.000 2.901 764 T HA 0.821 5.169 4.350 -0.003 0.000 0.293 764 T C -0.005 174.732 174.700 0.062 0.000 1.084 764 T CA -0.002 62.159 62.100 0.101 0.000 1.008 764 T CB 1.714 70.687 68.868 0.174 0.000 1.170 764 T HN 1.491 nan 8.240 nan 0.000 0.509 765 T N -0.606 113.964 114.554 0.028 0.000 2.922 765 T HA 0.489 4.837 4.350 -0.003 0.000 0.281 765 T C 1.272 175.933 174.700 -0.066 0.000 1.005 765 T CA -0.796 61.298 62.100 -0.010 0.000 0.982 765 T CB 0.949 69.799 68.868 -0.029 0.000 1.158 765 T HN 0.525 nan 8.240 nan 0.000 0.566 766 L N 0.203 121.372 121.223 -0.091 0.000 2.021 766 L HA 0.053 4.391 4.340 -0.003 0.000 0.215 766 L C 1.826 178.496 176.870 -0.333 0.000 1.074 766 L CA 1.803 56.553 54.840 -0.151 0.000 0.760 766 L CB -0.798 41.184 42.059 -0.129 0.000 0.889 766 L HN 0.703 nan 8.230 nan 0.000 0.433 767 L N -0.621 120.432 121.223 -0.282 0.000 2.653 767 L HA 0.122 4.460 4.340 -0.003 0.000 0.232 767 L C 0.117 176.801 176.870 -0.311 0.000 1.169 767 L CA -0.146 54.490 54.840 -0.341 0.000 0.951 767 L CB -0.595 41.381 42.059 -0.138 0.000 1.181 767 L HN 0.433 nan 8.230 nan 0.000 0.460 768 H N -1.339 117.732 119.070 0.001 0.000 2.999 768 H HA -0.153 4.401 4.556 -0.003 0.000 0.262 768 H C 0.834 176.144 175.328 -0.030 0.000 1.240 768 H CA 0.384 56.430 56.048 -0.003 0.000 1.115 768 H CB -1.278 28.483 29.762 -0.002 0.000 1.274 768 H HN 0.445 nan 8.280 nan 0.000 0.358 769 R N 1.560 122.072 120.500 0.020 0.000 2.582 769 R HA 0.398 4.736 4.340 -0.003 0.000 0.271 769 R C 0.724 176.996 176.300 -0.047 0.000 1.078 769 R CA -0.203 55.878 56.100 -0.032 0.000 1.127 769 R CB 0.831 31.102 30.300 -0.048 0.000 1.038 769 R HN 0.476 nan 8.270 nan 0.000 0.500 770 R N 1.792 122.219 120.500 -0.122 0.000 2.836 770 R HA 0.509 4.847 4.340 -0.003 0.000 0.269 770 R C -1.311 174.864 176.300 -0.208 0.000 1.010 770 R CA -1.117 54.885 56.100 -0.163 0.000 0.930 770 R CB 1.645 31.741 30.300 -0.339 0.000 1.218 770 R HN 0.542 nan 8.270 nan 0.000 0.473 771 R N 2.100 122.485 120.500 -0.191 0.000 2.510 771 R HA 0.258 4.596 4.340 -0.003 0.000 0.294 771 R C -1.524 174.692 176.300 -0.141 0.000 1.056 771 R CA -0.633 55.385 56.100 -0.138 0.000 0.918 771 R CB 1.201 31.464 30.300 -0.062 0.000 1.187 771 R HN 0.693 nan 8.270 nan 0.000 0.437 772 Y N 4.075 124.398 120.300 0.039 0.000 2.346 772 Y HA 0.210 4.758 4.550 -0.002 0.000 0.330 772 Y C 0.525 176.441 175.900 0.027 0.000 1.178 772 Y CA -0.079 58.065 58.100 0.072 0.000 1.331 772 Y CB 1.005 39.486 38.460 0.035 0.000 1.253 772 Y HN 0.400 nan 8.280 nan 0.000 0.529 773 L N 6.249 127.569 121.223 0.162 0.000 2.637 773 L HA 0.237 4.575 4.340 -0.003 0.000 0.241 773 L C -1.726 175.181 176.870 0.062 0.000 1.398 773 L CA -1.358 53.519 54.840 0.061 0.000 0.895 773 L CB 0.994 43.055 42.059 0.002 0.000 1.183 773 L HN 0.519 nan 8.230 nan 0.000 0.497 774 P HA -0.161 nan 4.420 nan 0.000 0.219 774 P C 0.506 177.822 177.300 0.027 0.000 1.146 774 P CA 1.104 64.236 63.100 0.053 0.000 0.808 774 P CB 0.445 32.171 31.700 0.043 0.000 0.779 775 D N -0.495 119.912 120.400 0.012 0.000 2.348 775 D HA -0.062 4.577 4.640 -0.003 0.000 0.216 775 D C 1.728 178.028 176.300 0.000 0.000 0.970 775 D CA 0.257 54.260 54.000 0.005 0.000 0.889 775 D CB -0.709 40.087 40.800 -0.006 0.000 0.912 775 D HN 0.136 nan 8.370 nan 0.000 0.524 776 I N 0.801 121.369 120.570 -0.004 0.000 2.530 776 I HA -0.202 3.966 4.170 -0.003 0.000 0.257 776 I C 1.852 177.967 176.117 -0.003 0.000 1.179 776 I CA 1.275 62.568 61.300 -0.011 0.000 1.440 776 I CB -0.145 37.845 38.000 -0.016 0.000 1.087 776 I HN -0.005 nan 8.210 nan 0.000 0.440 777 T N -3.522 111.036 114.554 0.007 0.000 3.069 777 T HA 0.191 4.540 4.350 -0.003 0.000 0.252 777 T C 0.957 175.669 174.700 0.019 0.000 1.053 777 T CA 0.148 62.255 62.100 0.012 0.000 0.964 777 T CB -0.462 68.415 68.868 0.014 0.000 1.005 777 T HN 0.212 nan 8.240 nan 0.000 0.532 778 S N 0.964 116.675 115.700 0.019 0.000 2.560 778 S HA 0.214 4.682 4.470 -0.003 0.000 0.284 778 S C 0.967 175.590 174.600 0.038 0.000 1.327 778 S CA -0.507 57.710 58.200 0.028 0.000 1.055 778 S CB 0.568 63.785 63.200 0.029 0.000 0.868 778 S HN 0.451 nan 8.310 nan 0.000 0.506 779 R N 2.336 122.863 120.500 0.046 0.000 2.356 779 R HA 0.234 4.572 4.340 -0.003 0.000 0.234 779 R C 0.228 176.577 176.300 0.082 0.000 0.929 779 R CA -0.037 56.099 56.100 0.060 0.000 1.084 779 R CB -0.043 30.287 30.300 0.050 0.000 1.105 779 R HN 0.499 nan 8.270 nan 0.000 0.515 780 N N 0.551 119.298 118.700 0.078 0.000 2.457 780 N HA -0.038 4.700 4.740 -0.003 0.000 0.250 780 N C 0.381 175.965 175.510 0.123 0.000 0.982 780 N CA -0.123 52.988 53.050 0.101 0.000 0.941 780 N CB 0.481 39.013 38.487 0.075 0.000 1.120 780 N HN 0.017 nan 8.380 nan 0.000 0.505 781 F N 5.397 125.370 119.950 0.039 0.000 2.063 781 F HA -0.335 4.190 4.527 -0.003 0.000 0.298 781 F C 1.680 177.515 175.800 0.058 0.000 1.105 781 F CA 1.835 59.863 58.000 0.046 0.000 1.215 781 F CB 0.072 39.096 39.000 0.040 0.000 0.972 781 F HN 0.525 nan 8.300 nan 0.000 0.483 782 N N 0.410 119.138 118.700 0.048 0.000 2.084 782 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 782 N C 2.020 177.506 175.510 -0.040 0.000 1.030 782 N CA 1.866 54.890 53.050 -0.043 0.000 0.849 782 N CB -0.827 37.697 38.487 0.062 0.000 1.012 782 N HN 0.277 nan 8.380 nan 0.000 0.423 783 V N 1.647 121.576 119.914 0.025 0.000 2.295 783 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 783 V C 2.599 178.718 176.094 0.042 0.000 1.049 783 V CA 1.538 63.882 62.300 0.074 0.000 1.024 783 V CB -0.501 31.361 31.823 0.066 0.000 0.648 783 V HN 0.295 nan 8.190 nan 0.000 0.447 784 R N 0.059 120.543 120.500 -0.027 0.000 2.081 784 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 784 R C 2.481 178.728 176.300 -0.088 0.000 1.131 784 R CA 1.885 57.955 56.100 -0.051 0.000 0.960 784 R CB -0.314 29.954 30.300 -0.053 0.000 0.856 784 R HN 0.495 nan 8.270 nan 0.000 0.436 785 S N 0.292 115.863 115.700 -0.216 0.000 2.382 785 S HA -0.153 4.315 4.470 -0.003 0.000 0.228 785 S C 1.460 176.074 174.600 0.024 0.000 1.027 785 S CA 1.330 59.400 58.200 -0.217 0.000 0.991 785 S CB -0.366 62.533 63.200 -0.502 0.000 0.823 785 S HN 0.415 nan 8.310 nan 0.000 0.469 786 F N 1.880 121.758 119.950 -0.120 0.000 2.171 786 F HA -0.177 4.349 4.527 -0.003 0.000 0.300 786 F C 2.436 178.214 175.800 -0.037 0.000 1.090 786 F CA 0.659 58.625 58.000 -0.056 0.000 1.293 786 F CB -0.204 38.772 39.000 -0.040 0.000 1.013 786 F HN 0.258 nan 8.300 nan 0.000 0.486 787 A N 0.253 123.085 122.820 0.019 0.000 1.933 787 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 787 A C 1.912 179.469 177.584 -0.045 0.000 1.175 787 A CA 1.801 53.787 52.037 -0.085 0.000 0.628 787 A CB -0.729 18.239 19.000 -0.053 0.000 0.814 787 A HN 0.525 nan 8.150 nan 0.000 0.444 788 E N -0.493 119.700 120.200 -0.012 0.000 2.106 788 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 788 E C 2.319 178.932 176.600 0.023 0.000 0.984 788 E CA 0.927 57.320 56.400 -0.011 0.000 0.806 788 E CB -0.158 29.531 29.700 -0.019 0.000 0.750 788 E HN 0.518 nan 8.360 nan 0.000 0.458 789 R N 0.190 120.736 120.500 0.078 0.000 2.096 789 R HA -0.069 4.270 4.340 -0.003 0.000 0.235 789 R C 2.345 178.700 176.300 0.091 0.000 1.127 789 R CA 1.267 57.443 56.100 0.127 0.000 0.968 789 R CB -0.218 30.214 30.300 0.220 0.000 0.861 789 R HN 0.225 nan 8.270 nan 0.000 0.440 790 M N -0.049 119.563 119.600 0.020 0.000 2.159 790 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 790 M C 2.482 178.777 176.300 -0.009 0.000 1.063 790 M CA 1.593 56.871 55.300 -0.036 0.000 1.110 790 M CB -0.240 32.264 32.600 -0.160 0.000 1.374 790 M HN 0.222 nan 8.290 nan 0.000 0.411 791 A N 0.255 123.064 122.820 -0.018 0.000 1.933 791 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 791 A C 2.102 179.686 177.584 0.000 0.000 1.175 791 A CA 1.517 53.538 52.037 -0.026 0.000 0.628 791 A CB -0.525 18.439 19.000 -0.060 0.000 0.814 791 A HN 0.459 nan 8.150 nan 0.000 0.444 792 M N -0.793 118.822 119.600 0.025 0.000 2.156 792 M HA -0.086 4.392 4.480 -0.003 0.000 0.264 792 M C 2.190 178.616 176.300 0.209 0.000 1.067 792 M CA 1.514 56.868 55.300 0.091 0.000 1.131 792 M CB -0.372 32.291 32.600 0.106 0.000 1.368 792 M HN 0.613 nan 8.290 nan 0.000 0.416 793 N N -0.301 118.494 118.700 0.158 0.000 2.290 793 N HA -0.091 4.647 4.740 -0.003 0.000 0.179 793 N C 1.353 176.933 175.510 0.116 0.000 1.016 793 N CA 1.390 54.538 53.050 0.164 0.000 0.871 793 N CB 0.135 38.723 38.487 0.169 0.000 0.987 793 N HN 0.198 nan 8.380 nan 0.000 0.431 794 T N 1.725 116.325 114.554 0.076 0.000 2.720 794 T HA -0.055 4.293 4.350 -0.003 0.000 0.268 794 T C -1.015 173.718 174.700 0.055 0.000 1.037 794 T CA 1.250 63.378 62.100 0.047 0.000 1.144 794 T CB -1.037 67.841 68.868 0.015 0.000 0.864 794 T HN 0.386 nan 8.240 nan 0.000 0.444 795 P HA 0.059 nan 4.420 nan 0.000 0.220 795 P C 1.237 178.566 177.300 0.047 0.000 1.148 795 P CA 0.815 63.966 63.100 0.085 0.000 0.803 795 P CB -0.124 31.680 31.700 0.174 0.000 0.782 796 I N -1.038 119.568 120.570 0.060 0.000 2.188 796 I HA -0.185 3.983 4.170 -0.003 0.000 0.237 796 I C 2.690 178.812 176.117 0.008 0.000 1.073 796 I CA 1.198 62.507 61.300 0.014 0.000 1.359 796 I CB -0.734 37.290 38.000 0.038 0.000 1.083 796 I HN -0.084 nan 8.210 nan 0.000 0.412 797 Q N 1.195 121.020 119.800 0.041 0.000 2.084 797 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 797 Q C 2.180 178.186 176.000 0.011 0.000 0.978 797 Q CA 2.006 57.829 55.803 0.033 0.000 0.844 797 Q CB -0.281 28.485 28.738 0.047 0.000 0.898 797 Q HN 0.563 nan 8.270 nan 0.000 0.426 798 G N -0.321 108.486 108.800 0.012 0.000 2.418 798 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 798 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 798 G C 1.480 176.369 174.900 -0.019 0.000 1.158 798 G CA 0.897 45.999 45.100 0.003 0.000 0.771 798 G HN 0.355 nan 8.290 nan 0.000 0.545 799 S N 0.925 116.604 115.700 -0.034 0.000 2.383 799 S HA 0.050 4.518 4.470 -0.003 0.000 0.227 799 S C 2.746 177.287 174.600 -0.100 0.000 1.026 799 S CA 1.030 59.189 58.200 -0.069 0.000 0.981 799 S CB -0.270 62.885 63.200 -0.075 0.000 0.818 799 S HN 0.573 nan 8.310 nan 0.000 0.472 800 A N 1.465 124.229 122.820 -0.094 0.000 1.972 800 A HA 0.132 4.451 4.320 -0.003 0.000 0.219 800 A C 2.303 179.835 177.584 -0.086 0.000 1.169 800 A CA 1.595 53.552 52.037 -0.133 0.000 0.635 800 A CB -0.893 18.049 19.000 -0.096 0.000 0.810 800 A HN 0.503 nan 8.150 nan 0.000 0.446 801 A N 0.126 122.929 122.820 -0.028 0.000 1.898 801 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 801 A C 1.773 179.356 177.584 -0.002 0.000 1.181 801 A CA 1.761 53.806 52.037 0.015 0.000 0.620 801 A CB -0.545 18.482 19.000 0.044 0.000 0.819 801 A HN 0.438 nan 8.150 nan 0.000 0.442 802 D N 0.279 120.662 120.400 -0.028 0.000 2.104 802 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 802 D C 1.858 178.129 176.300 -0.049 0.000 0.994 802 D CA 1.396 55.374 54.000 -0.037 0.000 0.830 802 D CB -0.418 40.344 40.800 -0.064 0.000 0.959 802 D HN 0.527 nan 8.370 nan 0.000 0.452 803 I N 0.671 121.187 120.570 -0.090 0.000 2.163 803 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 803 I C 2.577 178.677 176.117 -0.028 0.000 1.085 803 I CA 0.757 61.993 61.300 -0.107 0.000 1.347 803 I CB -0.138 37.719 38.000 -0.239 0.000 1.044 803 I HN -0.034 nan 8.210 nan 0.000 0.408 804 I N 0.691 121.258 120.570 -0.004 0.000 2.394 804 I HA -0.272 3.896 4.170 -0.003 0.000 0.251 804 I C 2.422 178.584 176.117 0.074 0.000 1.136 804 I CA 1.478 62.859 61.300 0.135 0.000 1.425 804 I CB -0.096 38.020 38.000 0.193 0.000 1.079 804 I HN 0.145 nan 8.210 nan 0.000 0.425 805 K N 0.533 120.951 120.400 0.030 0.000 2.097 805 K HA -0.244 4.074 4.320 -0.003 0.000 0.205 805 K C 2.110 178.714 176.600 0.007 0.000 1.050 805 K CA 1.491 57.784 56.287 0.010 0.000 0.938 805 K CB -0.104 32.401 32.500 0.008 0.000 0.718 805 K HN 0.099 nan 8.250 nan 0.000 0.442 806 K N 1.394 121.798 120.400 0.008 0.000 2.057 806 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 806 K C 1.858 178.468 176.600 0.016 0.000 1.050 806 K CA 1.479 57.768 56.287 0.003 0.000 0.935 806 K CB -0.314 32.181 32.500 -0.009 0.000 0.715 806 K HN 0.086 nan 8.250 nan 0.000 0.439 807 A N 0.746 123.593 122.820 0.045 0.000 1.940 807 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 807 A C 2.215 179.813 177.584 0.024 0.000 1.176 807 A CA 1.983 54.055 52.037 0.059 0.000 0.631 807 A CB -0.562 18.523 19.000 0.141 0.000 0.814 807 A HN 0.437 nan 8.150 nan 0.000 0.446 808 M N -0.825 118.786 119.600 0.017 0.000 2.117 808 M HA -0.090 4.388 4.480 -0.003 0.000 0.262 808 M C 2.083 178.375 176.300 -0.013 0.000 1.065 808 M CA 1.544 56.840 55.300 -0.006 0.000 1.114 808 M CB -0.508 32.079 32.600 -0.023 0.000 1.361 808 M HN 0.397 nan 8.290 nan 0.000 0.408 809 I N 0.159 120.723 120.570 -0.011 0.000 2.179 809 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 809 I C 1.871 177.979 176.117 -0.015 0.000 1.088 809 I CA 1.164 62.456 61.300 -0.014 0.000 1.357 809 I CB -0.595 37.397 38.000 -0.012 0.000 1.051 809 I HN 0.242 nan 8.210 nan 0.000 0.409 810 D N 0.718 121.111 120.400 -0.012 0.000 2.117 810 D HA -0.178 4.461 4.640 -0.003 0.000 0.197 810 D C 2.000 178.285 176.300 -0.026 0.000 0.987 810 D CA 1.119 55.109 54.000 -0.016 0.000 0.829 810 D CB -0.344 40.450 40.800 -0.010 0.000 0.961 810 D HN 0.155 nan 8.370 nan 0.000 0.460 811 L N 1.169 122.376 121.223 -0.026 0.000 2.017 811 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 811 L C 1.582 178.426 176.870 -0.043 0.000 1.073 811 L CA 1.740 56.555 54.840 -0.041 0.000 0.745 811 L CB -0.827 41.208 42.059 -0.040 0.000 0.894 811 L HN -0.125 nan 8.230 nan 0.000 0.432 812 N N -0.223 118.460 118.700 -0.029 0.000 2.223 812 N HA -0.125 4.614 4.740 -0.003 0.000 0.185 812 N C 1.779 177.272 175.510 -0.028 0.000 1.016 812 N CA 1.442 54.477 53.050 -0.024 0.000 0.863 812 N CB -0.373 38.106 38.487 -0.014 0.000 0.983 812 N HN 0.551 nan 8.380 nan 0.000 0.429 813 A N 0.715 123.517 122.820 -0.029 0.000 1.898 813 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 813 A C 2.148 179.709 177.584 -0.038 0.000 1.181 813 A CA 0.992 53.011 52.037 -0.030 0.000 0.620 813 A CB -0.174 18.810 19.000 -0.027 0.000 0.819 813 A HN 0.087 nan 8.150 nan 0.000 0.442 814 R N -0.257 120.215 120.500 -0.045 0.000 2.075 814 R HA -0.005 4.333 4.340 -0.003 0.000 0.232 814 R C 2.085 178.344 176.300 -0.068 0.000 1.126 814 R CA 1.153 57.218 56.100 -0.057 0.000 0.963 814 R CB -1.047 29.214 30.300 -0.066 0.000 0.858 814 R HN 0.583 nan 8.270 nan 0.000 0.435 815 L N 0.747 121.928 121.223 -0.071 0.000 2.042 815 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 815 L C 2.703 179.537 176.870 -0.061 0.000 1.076 815 L CA 1.459 56.251 54.840 -0.080 0.000 0.749 815 L CB -0.427 41.588 42.059 -0.072 0.000 0.893 815 L HN 0.183 nan 8.230 nan 0.000 0.432 816 K N 0.457 120.831 120.400 -0.043 0.000 2.025 816 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 816 K C 1.942 178.519 176.600 -0.038 0.000 1.049 816 K CA 1.425 57.692 56.287 -0.034 0.000 0.933 816 K CB 0.038 32.522 32.500 -0.026 0.000 0.714 816 K HN 0.302 nan 8.250 nan 0.000 0.438 817 E N 0.271 120.446 120.200 -0.042 0.000 2.085 817 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 817 E C 1.652 178.223 176.600 -0.048 0.000 0.994 817 E CA 1.078 57.454 56.400 -0.041 0.000 0.801 817 E CB 0.085 29.760 29.700 -0.041 0.000 0.743 817 E HN 0.295 nan 8.360 nan 0.000 0.453 818 E N 0.286 120.450 120.200 -0.060 0.000 2.481 818 E HA -0.009 4.339 4.350 -0.003 0.000 0.195 818 E C 0.077 176.635 176.600 -0.070 0.000 1.047 818 E CA 0.100 56.458 56.400 -0.070 0.000 0.867 818 E CB 0.142 29.788 29.700 -0.091 0.000 0.858 818 E HN 0.075 nan 8.360 nan 0.000 0.513 819 R N -0.077 120.388 120.500 -0.058 0.000 3.516 819 R HA -0.173 4.166 4.340 -0.003 0.000 0.271 819 R C -0.304 175.956 176.300 -0.067 0.000 1.098 819 R CA 0.256 56.326 56.100 -0.050 0.000 0.732 819 R CB -2.409 27.867 30.300 -0.041 0.000 1.152 819 R HN 0.153 nan 8.270 nan 0.000 0.455 820 L N 0.009 121.178 121.223 -0.090 0.000 2.418 820 L HA 0.089 4.427 4.340 -0.003 0.000 0.265 820 L C 1.775 178.577 176.870 -0.113 0.000 1.143 820 L CA -0.055 54.705 54.840 -0.134 0.000 0.809 820 L CB 0.758 42.710 42.059 -0.178 0.000 1.124 820 L HN 0.282 nan 8.230 nan 0.000 0.456 821 Q N 1.470 121.169 119.800 -0.167 0.000 2.424 821 Q HA 0.135 4.473 4.340 -0.003 0.000 0.204 821 Q C 0.524 176.417 176.000 -0.179 0.000 0.933 821 Q CA -0.070 55.669 55.803 -0.108 0.000 0.929 821 Q CB 0.360 29.015 28.738 -0.140 0.000 1.037 821 Q HN 0.769 nan 8.270 nan 0.000 0.511 822 A N 2.344 124.967 122.820 -0.327 0.000 2.531 822 A HA 0.057 4.375 4.320 -0.003 0.000 0.236 822 A C -0.168 177.331 177.584 -0.142 0.000 1.062 822 A CA 0.300 52.118 52.037 -0.366 0.000 0.760 822 A CB -0.124 18.656 19.000 -0.366 0.000 0.995 822 A HN 0.416 nan 8.150 nan 0.000 0.501 823 H N 0.139 119.207 119.070 -0.003 0.000 3.012 823 H HA 0.528 5.082 4.556 -0.003 0.000 0.367 823 H C -1.404 173.942 175.328 0.030 0.000 1.211 823 H CA -1.155 54.909 56.048 0.026 0.000 1.139 823 H CB 0.618 30.428 29.762 0.080 0.000 1.838 823 H HN 0.493 nan 8.280 nan 0.000 0.550 824 L N 1.916 123.262 121.223 0.205 0.000 2.461 824 L HA 0.032 4.370 4.340 -0.003 0.000 0.272 824 L C 0.965 177.947 176.870 0.188 0.000 1.197 824 L CA -0.128 54.788 54.840 0.128 0.000 0.836 824 L CB 0.605 42.698 42.059 0.057 0.000 1.105 824 L HN 0.584 nan 8.230 nan 0.000 0.477 825 L N 2.984 124.276 121.223 0.116 0.000 2.586 825 L HA 0.349 4.687 4.340 -0.003 0.000 0.204 825 L C -0.059 176.874 176.870 0.105 0.000 1.053 825 L CA 0.201 55.106 54.840 0.108 0.000 0.856 825 L CB 0.467 42.548 42.059 0.038 0.000 1.192 825 L HN 0.417 nan 8.230 nan 0.000 0.484 826 L N -0.725 120.513 121.223 0.024 0.000 2.409 826 L HA 0.487 4.825 4.340 -0.003 0.000 0.255 826 L C -1.164 175.685 176.870 -0.035 0.000 1.027 826 L CA -0.564 54.324 54.840 0.080 0.000 0.834 826 L CB 2.272 44.312 42.059 -0.032 0.000 1.426 826 L HN -0.100 nan 8.230 nan 0.000 0.411 827 Q N 1.290 121.046 119.800 -0.074 0.000 2.323 827 Q HA 0.483 4.821 4.340 -0.003 0.000 0.271 827 Q C -1.886 174.077 176.000 -0.060 0.000 1.048 827 Q CA -0.424 55.313 55.803 -0.111 0.000 0.792 827 Q CB 2.760 31.355 28.738 -0.238 0.000 1.280 827 Q HN 0.513 nan 8.270 nan 0.000 0.441 828 V N 6.338 126.229 119.914 -0.039 0.000 2.454 828 V HA 0.231 4.349 4.120 -0.003 0.000 0.255 828 V C 0.220 176.244 176.094 -0.117 0.000 1.009 828 V CA -0.312 61.901 62.300 -0.145 0.000 1.149 828 V CB -0.256 31.591 31.823 0.040 0.000 1.418 828 V HN 0.926 nan 8.190 nan 0.000 0.567 829 H N 1.695 120.839 119.070 0.124 0.000 4.988 829 H HA -0.218 4.336 4.556 -0.003 0.000 0.062 829 H C 1.315 176.722 175.328 0.131 0.000 0.573 829 H CA 2.278 58.397 56.048 0.117 0.000 0.989 829 H CB -0.911 28.928 29.762 0.128 0.000 0.461 829 H HN 0.823 nan 8.280 nan 0.000 0.781 830 D N 1.823 122.392 120.400 0.281 0.000 2.563 830 D HA 0.169 4.807 4.640 -0.003 0.000 0.237 830 D C 0.271 176.734 176.300 0.272 0.000 1.282 830 D CA 0.481 54.659 54.000 0.297 0.000 0.816 830 D CB 0.494 41.452 40.800 0.263 0.000 1.066 830 D HN 0.750 nan 8.370 nan 0.000 0.501 831 E N 0.031 120.338 120.200 0.179 0.000 2.383 831 E HA 0.595 4.943 4.350 -0.003 0.000 0.275 831 E C -1.216 175.426 176.600 0.069 0.000 0.918 831 E CA -1.080 55.387 56.400 0.111 0.000 0.764 831 E CB 1.994 31.773 29.700 0.131 0.000 1.252 831 E HN -0.050 nan 8.360 nan 0.000 0.449 832 L N 2.207 123.455 121.223 0.042 0.000 2.362 832 L HA 0.532 4.870 4.340 -0.003 0.000 0.275 832 L C -0.814 176.078 176.870 0.037 0.000 0.998 832 L CA -1.302 53.553 54.840 0.025 0.000 0.820 832 L CB 1.557 43.628 42.059 0.019 0.000 1.270 832 L HN 0.537 nan 8.230 nan 0.000 0.415 833 I N 4.282 124.842 120.570 -0.016 0.000 2.406 833 I HA 0.525 4.693 4.170 -0.003 0.000 0.290 833 I C -0.254 175.851 176.117 -0.021 0.000 0.999 833 I CA -0.405 60.854 61.300 -0.069 0.000 1.124 833 I CB 1.578 39.379 38.000 -0.332 0.000 1.289 833 I HN 0.398 nan 8.210 nan 0.000 0.441 834 L N 5.416 126.673 121.223 0.057 0.000 2.257 834 L HA 0.635 4.973 4.340 -0.003 0.000 0.257 834 L C -0.069 176.830 176.870 0.049 0.000 1.033 834 L CA -0.580 54.290 54.840 0.049 0.000 0.835 834 L CB 1.583 43.655 42.059 0.022 0.000 1.398 834 L HN 0.669 nan 8.230 nan 0.000 0.429 835 E N 0.171 120.359 120.200 -0.020 0.000 2.340 835 E HA 0.921 5.269 4.350 -0.003 0.000 0.273 835 E C -1.570 174.941 176.600 -0.148 0.000 0.891 835 E CA -1.078 55.346 56.400 0.040 0.000 0.757 835 E CB 2.586 32.390 29.700 0.174 0.000 1.231 835 E HN 0.746 nan 8.360 nan 0.000 0.439 836 A N 2.225 124.909 122.820 -0.227 0.000 2.566 836 A HA 0.612 4.930 4.320 -0.003 0.000 0.290 836 A C -2.983 173.931 177.584 -1.117 0.000 1.071 836 A CA -1.415 50.079 52.037 -0.906 0.000 0.658 836 A CB 1.180 19.796 19.000 -0.640 0.000 1.285 836 A HN 0.499 nan 8.150 nan 0.000 0.427 837 P HA 0.086 nan 4.420 nan 0.000 0.266 837 P C 0.506 177.511 177.300 -0.493 0.000 1.195 837 P CA 0.123 62.577 63.100 -1.077 0.000 0.768 837 P CB 0.552 31.795 31.700 -0.762 0.000 0.838 838 K N 2.381 122.635 120.400 -0.244 0.000 2.211 838 K HA -0.209 4.109 4.320 -0.003 0.000 0.204 838 K C 0.674 177.164 176.600 -0.183 0.000 1.047 838 K CA 1.754 57.952 56.287 -0.148 0.000 0.935 838 K CB -0.430 32.054 32.500 -0.026 0.000 0.728 838 K HN 0.287 nan 8.250 nan 0.000 0.452 839 E N 1.389 121.476 120.200 -0.188 0.000 2.409 839 E HA -0.091 4.258 4.350 -0.003 0.000 0.198 839 E C 0.936 177.408 176.600 -0.214 0.000 1.024 839 E CA 0.926 57.226 56.400 -0.166 0.000 0.861 839 E CB 0.086 29.706 29.700 -0.135 0.000 0.788 839 E HN 0.541 nan 8.360 nan 0.000 0.521 840 E N -0.384 119.639 120.200 -0.295 0.000 2.481 840 E HA 0.081 4.429 4.350 -0.003 0.000 0.198 840 E C 1.246 177.627 176.600 -0.364 0.000 1.027 840 E CA -0.170 56.036 56.400 -0.323 0.000 0.900 840 E CB 0.164 29.631 29.700 -0.388 0.000 0.993 840 E HN 0.173 nan 8.360 nan 0.000 0.482 841 M N 0.903 120.276 119.600 -0.379 0.000 2.082 841 M HA -0.203 4.275 4.480 -0.003 0.000 0.258 841 M C 1.827 177.911 176.300 -0.360 0.000 1.069 841 M CA 1.695 56.707 55.300 -0.480 0.000 1.102 841 M CB -0.860 31.303 32.600 -0.727 0.000 1.336 841 M HN 0.148 nan 8.290 nan 0.000 0.404 842 E N -0.443 119.611 120.200 -0.244 0.000 2.077 842 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 842 E C 2.201 178.693 176.600 -0.180 0.000 0.989 842 E CA 1.077 57.387 56.400 -0.150 0.000 0.800 842 E CB -0.190 29.454 29.700 -0.093 0.000 0.746 842 E HN 0.525 nan 8.360 nan 0.000 0.452 843 R N 0.177 120.547 120.500 -0.217 0.000 2.092 843 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 843 R C 2.235 178.353 176.300 -0.303 0.000 1.119 843 R CA 0.670 56.636 56.100 -0.222 0.000 0.970 843 R CB -0.086 30.089 30.300 -0.210 0.000 0.864 843 R HN 0.093 nan 8.270 nan 0.000 0.440 844 L N 0.134 121.094 121.223 -0.438 0.000 2.141 844 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 844 L C 2.251 178.755 176.870 -0.610 0.000 1.094 844 L CA 1.280 55.708 54.840 -0.686 0.000 0.763 844 L CB -1.111 40.224 42.059 -1.207 0.000 0.908 844 L HN 0.292 nan 8.230 nan 0.000 0.437 845 C N -0.721 118.348 119.300 -0.385 0.000 2.410 845 C HA -0.150 4.308 4.460 -0.003 0.000 0.281 845 C C 2.888 177.602 174.990 -0.461 0.000 1.318 845 C CA 0.664 59.421 59.018 -0.435 0.000 1.776 845 C CB -0.732 26.891 27.740 -0.196 0.000 1.942 845 C HN 0.468 nan 8.230 nan 0.000 0.508 846 R N -0.625 119.711 120.500 -0.273 0.000 2.123 846 R HA 0.151 4.489 4.340 -0.003 0.000 0.209 846 R C 2.212 178.411 176.300 -0.169 0.000 1.078 846 R CA 0.357 56.350 56.100 -0.179 0.000 1.028 846 R CB -0.365 29.864 30.300 -0.119 0.000 0.939 846 R HN 0.439 nan 8.270 nan 0.000 0.463 847 L N 0.912 122.013 121.223 -0.204 0.000 1.988 847 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 847 L C 2.028 178.798 176.870 -0.166 0.000 1.071 847 L CA 1.356 56.089 54.840 -0.179 0.000 0.744 847 L CB -0.194 41.740 42.059 -0.207 0.000 0.893 847 L HN -0.005 nan 8.230 nan 0.000 0.433 848 V N 0.549 120.334 119.914 -0.216 0.000 2.255 848 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 848 V C -0.159 175.892 176.094 -0.071 0.000 1.051 848 V CA 2.255 64.476 62.300 -0.132 0.000 1.018 848 V CB -2.013 29.760 31.823 -0.083 0.000 0.641 848 V HN 0.397 nan 8.190 nan 0.000 0.445 849 P HA -0.156 nan 4.420 nan 0.000 0.216 849 P C 1.645 178.924 177.300 -0.035 0.000 1.153 849 P CA 1.507 64.591 63.100 -0.028 0.000 0.848 849 P CB 0.082 31.803 31.700 0.035 0.000 0.787 850 E N -0.114 120.061 120.200 -0.043 0.000 2.031 850 E HA -0.153 4.196 4.350 -0.003 0.000 0.193 850 E C 1.855 178.440 176.600 -0.024 0.000 0.994 850 E CA 1.381 57.764 56.400 -0.029 0.000 0.800 850 E CB -1.257 28.418 29.700 -0.041 0.000 0.752 850 E HN -0.111 nan 8.360 nan 0.000 0.447 851 V N 0.648 120.538 119.914 -0.040 0.000 2.287 851 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 851 V C 2.517 178.610 176.094 -0.002 0.000 1.053 851 V CA 2.313 64.596 62.300 -0.028 0.000 1.027 851 V CB -0.539 31.257 31.823 -0.046 0.000 0.646 851 V HN 0.373 nan 8.190 nan 0.000 0.447 852 M N -0.757 118.829 119.600 -0.022 0.000 2.175 852 M HA -0.185 4.294 4.480 -0.003 0.000 0.264 852 M C 2.179 178.559 176.300 0.132 0.000 1.063 852 M CA 1.796 57.096 55.300 -0.001 0.000 1.119 852 M CB -0.464 31.975 32.600 -0.269 0.000 1.377 852 M HN 0.357 nan 8.290 nan 0.000 0.415 853 E N -0.252 119.987 120.200 0.066 0.000 2.208 853 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 853 E C 1.713 178.355 176.600 0.070 0.000 0.988 853 E CA 0.672 57.136 56.400 0.106 0.000 0.828 853 E CB 0.134 29.866 29.700 0.053 0.000 0.763 853 E HN 0.438 nan 8.360 nan 0.000 0.478 854 Q N -0.673 119.152 119.800 0.041 0.000 2.319 854 Q HA 0.199 4.537 4.340 -0.003 0.000 0.202 854 Q C 1.699 177.706 176.000 0.012 0.000 0.896 854 Q CA 0.277 56.090 55.803 0.016 0.000 0.942 854 Q CB 0.729 29.469 28.738 0.003 0.000 1.083 854 Q HN 0.190 nan 8.270 nan 0.000 0.510 855 A N 1.122 123.963 122.820 0.034 0.000 1.903 855 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 855 A C 1.309 178.883 177.584 -0.016 0.000 1.191 855 A CA 1.929 53.978 52.037 0.020 0.000 0.638 855 A CB -0.249 18.785 19.000 0.057 0.000 0.823 855 A HN 0.244 nan 8.150 nan 0.000 0.451 856 V N -5.182 114.709 119.914 -0.039 0.000 3.078 856 V HA 0.715 4.833 4.120 -0.003 0.000 0.311 856 V C -0.669 175.374 176.094 -0.085 0.000 1.138 856 V CA -0.519 61.736 62.300 -0.076 0.000 1.007 856 V CB 1.725 33.473 31.823 -0.126 0.000 1.045 856 V HN 0.054 nan 8.190 nan 0.000 0.432 857 T N 4.674 119.175 114.554 -0.088 0.000 2.758 857 T HA 0.726 5.075 4.350 -0.003 0.000 0.285 857 T C -0.240 174.380 174.700 -0.133 0.000 0.981 857 T CA -0.196 61.858 62.100 -0.078 0.000 0.965 857 T CB 0.741 69.589 68.868 -0.033 0.000 0.927 857 T HN 0.643 nan 8.240 nan 0.000 0.448 858 L N 2.196 123.324 121.223 -0.158 0.000 2.341 858 L HA 0.570 4.908 4.340 -0.003 0.000 0.267 858 L C 1.690 178.590 176.870 0.050 0.000 1.022 858 L CA -1.215 53.483 54.840 -0.237 0.000 0.844 858 L CB 1.142 42.969 42.059 -0.387 0.000 1.436 858 L HN 0.514 nan 8.230 nan 0.000 0.483 859 R N -0.208 120.474 120.500 0.303 0.000 2.276 859 R HA 0.042 4.380 4.340 -0.003 0.000 0.203 859 R C -0.100 176.262 176.300 0.103 0.000 1.017 859 R CA 0.420 56.632 56.100 0.187 0.000 1.010 859 R CB -0.050 30.349 30.300 0.165 0.000 0.900 859 R HN 0.499 nan 8.270 nan 0.000 0.469 860 V N -2.235 117.723 119.914 0.073 0.000 2.960 860 V HA 0.581 4.699 4.120 -0.003 0.000 0.315 860 V C -2.760 173.331 176.094 -0.004 0.000 1.087 860 V CA -3.196 59.132 62.300 0.047 0.000 0.982 860 V CB 2.058 33.911 31.823 0.050 0.000 1.039 860 V HN -0.193 nan 8.190 nan 0.000 0.437 861 P HA 0.474 nan 4.420 nan 0.000 0.274 861 P C -0.933 176.343 177.300 -0.040 0.000 1.246 861 P CA -0.365 62.735 63.100 -0.001 0.000 0.795 861 P CB 0.518 32.236 31.700 0.030 0.000 1.006 862 L N 1.374 122.588 121.223 -0.015 0.000 2.325 862 L HA 0.516 4.854 4.340 -0.003 0.000 0.278 862 L C 0.421 177.331 176.870 0.066 0.000 1.023 862 L CA -0.611 54.235 54.840 0.010 0.000 0.811 862 L CB 1.406 43.501 42.059 0.060 0.000 1.249 862 L HN 0.306 nan 8.230 nan 0.000 0.431 863 K N 2.451 122.906 120.400 0.091 0.000 2.397 863 K HA 0.665 4.984 4.320 -0.003 0.000 0.253 863 K C -1.809 174.841 176.600 0.084 0.000 0.932 863 K CA -0.549 55.784 56.287 0.077 0.000 0.795 863 K CB 2.274 34.810 32.500 0.059 0.000 1.159 863 K HN 0.335 nan 8.250 nan 0.000 0.424 864 V N 3.722 123.653 119.914 0.029 0.000 2.531 864 V HA 0.284 4.402 4.120 -0.003 0.000 0.301 864 V C -0.765 175.330 176.094 0.001 0.000 1.034 864 V CA -0.944 61.332 62.300 -0.040 0.000 0.865 864 V CB 1.791 33.528 31.823 -0.143 0.000 0.995 864 V HN 0.827 nan 8.190 nan 0.000 0.424 865 D N 3.110 123.480 120.400 -0.050 0.000 2.277 865 D HA 0.628 5.266 4.640 -0.003 0.000 0.250 865 D C -0.898 175.272 176.300 -0.217 0.000 1.032 865 D CA 0.160 54.050 54.000 -0.183 0.000 0.947 865 D CB 2.155 42.855 40.800 -0.167 0.000 1.159 865 D HN 0.595 nan 8.370 nan 0.000 0.460 866 Y N -2.080 117.917 120.300 -0.504 0.000 2.571 866 Y HA 0.598 5.146 4.550 -0.003 0.000 0.341 866 Y C -1.014 174.313 175.900 -0.955 0.000 1.076 866 Y CA -0.921 56.810 58.100 -0.614 0.000 1.029 866 Y CB 1.483 39.690 38.460 -0.423 0.000 1.308 866 Y HN 0.299 nan 8.280 nan 0.000 0.461 867 H N 0.970 119.894 119.070 -0.243 0.000 3.017 867 H HA 0.510 5.064 4.556 -0.003 0.000 0.346 867 H C -1.764 173.460 175.328 -0.173 0.000 1.286 867 H CA -0.896 55.028 56.048 -0.208 0.000 1.120 867 H CB 2.752 32.394 29.762 -0.199 0.000 1.860 867 H HN 0.890 nan 8.280 nan 0.000 0.542 868 Y N -1.538 118.779 120.300 0.028 0.000 2.609 868 Y HA 0.705 5.253 4.550 -0.003 0.000 0.336 868 Y C -0.504 175.458 175.900 0.104 0.000 1.129 868 Y CA -0.740 57.399 58.100 0.065 0.000 1.040 868 Y CB 1.614 40.176 38.460 0.169 0.000 1.310 868 Y HN 0.960 nan 8.280 nan 0.000 0.460 869 G N 0.027 109.005 108.800 0.296 0.000 2.488 869 G HA2 0.361 4.319 3.960 -0.003 0.000 0.301 869 G HA3 0.361 4.319 3.960 -0.003 0.000 0.301 869 G C -0.644 174.396 174.900 0.234 0.000 1.339 869 G CA -0.463 44.759 45.100 0.203 0.000 0.803 869 G HN 0.633 nan 8.290 nan 0.000 0.482 870 S N -0.807 115.008 115.700 0.191 0.000 2.447 870 S HA 0.151 4.619 4.470 -0.003 0.000 0.233 870 S C 1.259 175.977 174.600 0.196 0.000 1.006 870 S CA 1.600 59.909 58.200 0.181 0.000 0.957 870 S CB -0.271 63.014 63.200 0.143 0.000 0.773 870 S HN 1.272 nan 8.310 nan 0.000 0.507 871 T N -3.662 111.030 114.554 0.230 0.000 2.812 871 T HA 0.337 4.685 4.350 -0.003 0.000 0.294 871 T C -0.023 174.901 174.700 0.374 0.000 1.159 871 T CA -0.808 61.463 62.100 0.285 0.000 1.008 871 T CB 0.754 69.786 68.868 0.274 0.000 1.289 871 T HN 0.135 nan 8.240 nan 0.000 0.514 872 W N 0.428 121.851 121.300 0.206 0.000 2.363 872 W HA -0.072 4.586 4.660 -0.003 0.000 0.296 872 W C 1.896 178.493 176.519 0.130 0.000 1.212 872 W CA 0.934 58.373 57.345 0.156 0.000 1.260 872 W CB -1.119 28.431 29.460 0.150 0.000 1.131 872 W HN 0.893 nan 8.180 nan 0.000 0.530 873 Y N 1.514 121.925 120.300 0.185 0.000 2.224 873 Y HA -0.235 4.314 4.550 -0.003 0.000 0.289 873 Y C 2.055 177.961 175.900 0.011 0.000 1.146 873 Y CA 2.560 60.659 58.100 -0.002 0.000 1.182 873 Y CB -0.554 37.907 38.460 0.002 0.000 0.983 873 Y HN -0.177 nan 8.280 nan 0.000 0.524 874 D N 0.342 120.839 120.400 0.162 0.000 2.317 874 D HA 0.020 4.658 4.640 -0.003 0.000 0.211 874 D C 0.956 177.241 176.300 -0.024 0.000 0.966 874 D CA 0.944 54.968 54.000 0.041 0.000 0.876 874 D CB -0.231 40.657 40.800 0.148 0.000 0.927 874 D HN 0.354 nan 8.370 nan 0.000 0.519 875 A N 1.712 124.572 122.820 0.068 0.000 3.029 875 A HA 0.138 4.456 4.320 -0.003 0.000 0.251 875 A C 0.619 178.174 177.584 -0.048 0.000 1.749 875 A CA -0.036 52.052 52.037 0.085 0.000 1.386 875 A CB -0.815 18.324 19.000 0.230 0.000 1.043 875 A HN 0.197 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.246 120.400 -0.257 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.912 56.287 -0.625 0.000 0.838 876 K CB 0.000 32.195 32.500 -0.509 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543