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 1l3u_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 0.004 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 0.112 120.515 120.400 0.005 0.000 2.542 298 K HA 0.435 4.752 4.320 -0.003 0.000 0.276 298 K C 0.117 176.740 176.600 0.038 0.000 0.963 298 K CA 1.201 57.502 56.287 0.024 0.000 0.975 298 K CB -0.077 32.425 32.500 0.004 0.000 0.901 298 K HN 0.947 nan 8.250 nan 0.000 0.506 299 M N 2.133 121.789 119.600 0.092 0.000 2.157 299 M HA 0.521 4.999 4.480 -0.003 0.000 0.354 299 M C 0.288 176.676 176.300 0.146 0.000 1.170 299 M CA -0.511 54.860 55.300 0.118 0.000 1.060 299 M CB 1.363 34.052 32.600 0.149 0.000 1.615 299 M HN 0.831 nan 8.290 nan 0.000 0.460 300 A N 5.195 128.047 122.820 0.052 0.000 2.477 300 A HA 0.564 4.882 4.320 -0.003 0.000 0.246 300 A C -0.805 176.817 177.584 0.065 0.000 1.078 300 A CA -0.016 51.998 52.037 -0.038 0.000 0.770 300 A CB -0.289 18.677 19.000 -0.057 0.000 1.011 300 A HN 0.906 nan 8.150 nan 0.000 0.494 301 F N -1.255 118.637 119.950 -0.097 0.000 2.770 301 F HA 0.583 5.107 4.527 -0.005 0.000 0.313 301 F C -0.678 175.060 175.800 -0.103 0.000 1.154 301 F CA -0.823 57.093 58.000 -0.138 0.000 0.923 301 F CB 0.708 39.655 39.000 -0.088 0.000 1.301 301 F HN 0.317 nan 8.300 nan 0.000 0.449 302 T N 3.090 117.726 114.554 0.138 0.000 2.744 302 T HA 0.423 4.770 4.350 -0.003 0.000 0.291 302 T C -0.427 174.509 174.700 0.394 0.000 0.957 302 T CA -0.325 61.855 62.100 0.134 0.000 1.002 302 T CB 1.105 70.044 68.868 0.120 0.000 0.919 302 T HN 0.771 nan 8.240 nan 0.000 0.468 303 L N 3.957 125.355 121.223 0.291 0.000 2.389 303 L HA 0.510 4.848 4.340 -0.003 0.000 0.265 303 L C 0.665 177.694 176.870 0.265 0.000 1.167 303 L CA -0.596 54.491 54.840 0.412 0.000 1.045 303 L CB -0.409 41.828 42.059 0.296 0.000 1.351 303 L HN 0.746 nan 8.230 nan 0.000 0.419 304 A N 2.575 125.546 122.820 0.251 0.000 2.462 304 A HA 0.086 4.404 4.320 -0.003 0.000 0.243 304 A C 0.398 178.021 177.584 0.065 0.000 1.076 304 A CA -0.119 51.995 52.037 0.129 0.000 0.773 304 A CB 0.277 19.328 19.000 0.086 0.000 1.010 304 A HN 0.768 nan 8.150 nan 0.000 0.493 305 D N -0.239 120.180 120.400 0.031 0.000 2.369 305 D HA 0.157 4.795 4.640 -0.003 0.000 0.211 305 D C 0.378 176.659 176.300 -0.032 0.000 1.077 305 D CA 0.532 54.537 54.000 0.009 0.000 0.842 305 D CB 0.239 41.050 40.800 0.018 0.000 0.947 305 D HN 0.681 nan 8.370 nan 0.000 0.509 306 R N -1.390 119.078 120.500 -0.054 0.000 2.664 306 R HA 0.442 4.780 4.340 -0.003 0.000 0.266 306 R C -1.388 174.838 176.300 -0.123 0.000 1.046 306 R CA -0.856 55.194 56.100 -0.083 0.000 0.885 306 R CB 0.803 31.071 30.300 -0.054 0.000 1.254 306 R HN -0.268 nan 8.270 nan 0.000 0.465 307 V N 1.904 121.725 119.914 -0.156 0.000 2.572 307 V HA 0.256 4.374 4.120 -0.003 0.000 0.291 307 V C 0.663 176.662 176.094 -0.157 0.000 1.039 307 V CA 0.375 62.557 62.300 -0.197 0.000 1.055 307 V CB 1.047 32.771 31.823 -0.166 0.000 0.969 307 V HN 0.965 nan 8.190 nan 0.000 0.482 308 T N 0.367 114.791 114.554 -0.215 0.000 2.930 308 T HA 0.449 4.797 4.350 -0.003 0.000 0.290 308 T C 0.736 175.309 174.700 -0.213 0.000 1.052 308 T CA -0.486 61.505 62.100 -0.181 0.000 1.017 308 T CB 1.977 70.746 68.868 -0.165 0.000 1.137 308 T HN 0.527 nan 8.240 nan 0.000 0.511 309 E N 0.972 121.081 120.200 -0.152 0.000 2.070 309 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 309 E C 1.835 178.336 176.600 -0.165 0.000 1.004 309 E CA 2.343 58.662 56.400 -0.134 0.000 0.805 309 E CB -0.348 29.298 29.700 -0.090 0.000 0.744 309 E HN 0.897 nan 8.360 nan 0.000 0.451 310 E N -0.491 119.593 120.200 -0.194 0.000 2.409 310 E HA -0.163 4.185 4.350 -0.003 0.000 0.198 310 E C 1.766 178.252 176.600 -0.190 0.000 1.024 310 E CA 0.897 57.221 56.400 -0.127 0.000 0.861 310 E CB -0.284 29.297 29.700 -0.197 0.000 0.788 310 E HN 0.367 nan 8.360 nan 0.000 0.521 311 M N 0.614 119.905 119.600 -0.515 0.000 2.595 311 M HA 0.105 4.583 4.480 -0.003 0.000 0.248 311 M C 0.807 176.671 176.300 -0.727 0.000 1.119 311 M CA 0.671 55.506 55.300 -0.775 0.000 1.079 311 M CB 0.305 32.406 32.600 -0.831 0.000 1.472 311 M HN 0.127 nan 8.290 nan 0.000 0.501 312 L N 0.032 120.915 121.223 -0.566 0.000 3.094 312 L HA 0.445 4.783 4.340 -0.003 0.000 0.254 312 L C 0.671 177.440 176.870 -0.169 0.000 1.298 312 L CA -0.823 53.554 54.840 -0.771 0.000 1.050 312 L CB -0.539 41.246 42.059 -0.457 0.000 1.420 312 L HN 0.016 nan 8.230 nan 0.000 0.548 313 A N 0.565 123.365 122.820 -0.033 0.000 2.429 313 A HA 0.088 4.406 4.320 -0.003 0.000 0.242 313 A C 0.957 178.735 177.584 0.322 0.000 1.088 313 A CA 0.150 52.275 52.037 0.147 0.000 0.784 313 A CB 0.207 19.234 19.000 0.044 0.000 1.038 313 A HN 0.552 nan 8.150 nan 0.000 0.501 314 D N -0.852 119.693 120.400 0.241 0.000 2.352 314 D HA 0.086 4.724 4.640 -0.003 0.000 0.232 314 D C 0.249 176.675 176.300 0.210 0.000 1.055 314 D CA 0.620 54.755 54.000 0.225 0.000 0.891 314 D CB -0.060 40.821 40.800 0.136 0.000 0.897 314 D HN 0.437 nan 8.370 nan 0.000 0.529 315 K N -0.352 120.208 120.400 0.266 0.000 2.565 315 K HA 0.629 4.947 4.320 -0.003 0.000 0.251 315 K C -2.021 174.826 176.600 0.412 0.000 0.956 315 K CA -0.685 55.786 56.287 0.307 0.000 0.809 315 K CB 1.803 34.469 32.500 0.278 0.000 1.267 315 K HN 0.046 nan 8.250 nan 0.000 0.438 316 A N 1.947 125.042 122.820 0.458 0.000 2.608 316 A HA 0.765 5.083 4.320 -0.003 0.000 0.292 316 A C -1.782 176.048 177.584 0.411 0.000 1.066 316 A CA -0.541 51.712 52.037 0.359 0.000 0.676 316 A CB 1.427 20.606 19.000 0.297 0.000 1.277 316 A HN 0.717 nan 8.150 nan 0.000 0.413 317 A N 0.422 123.433 122.820 0.319 0.000 2.289 317 A HA 0.657 4.975 4.320 -0.003 0.000 0.298 317 A C -0.713 177.004 177.584 0.223 0.000 1.208 317 A CA -0.249 51.983 52.037 0.324 0.000 0.845 317 A CB 0.284 19.490 19.000 0.342 0.000 1.125 317 A HN 1.871 nan 8.150 nan 0.000 0.517 318 L N 3.618 124.976 121.223 0.224 0.000 2.362 318 L HA 0.732 5.069 4.340 -0.003 0.000 0.275 318 L C -1.101 175.861 176.870 0.154 0.000 0.998 318 L CA -0.313 54.659 54.840 0.220 0.000 0.820 318 L CB 2.154 44.375 42.059 0.270 0.000 1.270 318 L HN 0.379 nan 8.230 nan 0.000 0.415 319 V N 5.719 125.713 119.914 0.133 0.000 2.407 319 V HA 0.488 4.606 4.120 -0.003 0.000 0.291 319 V C -0.711 175.441 176.094 0.096 0.000 1.018 319 V CA -0.565 61.792 62.300 0.096 0.000 0.842 319 V CB 1.891 33.750 31.823 0.059 0.000 0.996 319 V HN 0.509 nan 8.190 nan 0.000 0.426 320 V N 4.131 124.096 119.914 0.085 0.000 2.289 320 V HA 0.331 4.449 4.120 -0.003 0.000 0.272 320 V C 0.047 176.174 176.094 0.055 0.000 1.026 320 V CA -0.649 61.695 62.300 0.074 0.000 0.807 320 V CB 1.291 33.156 31.823 0.070 0.000 1.044 320 V HN 0.924 nan 8.190 nan 0.000 0.443 321 E N 3.355 123.594 120.200 0.065 0.000 2.324 321 E HA 0.350 4.698 4.350 -0.003 0.000 0.271 321 E C -0.781 175.838 176.600 0.032 0.000 1.028 321 E CA 0.180 56.621 56.400 0.068 0.000 0.890 321 E CB 1.156 30.927 29.700 0.118 0.000 1.004 321 E HN 0.415 nan 8.360 nan 0.000 0.431 322 V N 6.420 126.343 119.914 0.015 0.000 2.380 322 V HA 0.093 4.211 4.120 -0.003 0.000 0.286 322 V C 0.762 176.829 176.094 -0.045 0.000 1.015 322 V CA -0.557 61.741 62.300 -0.003 0.000 0.834 322 V CB 1.450 33.291 31.823 0.031 0.000 1.009 322 V HN 0.691 nan 8.190 nan 0.000 0.428 323 V N 2.529 122.358 119.914 -0.142 0.000 2.591 323 V HA -0.005 4.113 4.120 -0.003 0.000 0.249 323 V C 1.262 177.268 176.094 -0.148 0.000 1.053 323 V CA 0.980 63.114 62.300 -0.278 0.000 1.068 323 V CB -0.247 31.266 31.823 -0.518 0.000 0.689 323 V HN 0.829 nan 8.190 nan 0.000 0.462 324 E N 0.932 121.079 120.200 -0.089 0.000 2.480 324 E HA -0.058 4.290 4.350 -0.003 0.000 0.258 324 E C 0.963 177.547 176.600 -0.027 0.000 0.984 324 E CA 0.104 56.469 56.400 -0.058 0.000 0.930 324 E CB 0.741 30.408 29.700 -0.055 0.000 0.936 324 E HN 0.528 nan 8.360 nan 0.000 0.466 325 E N 1.948 122.130 120.200 -0.029 0.000 2.085 325 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 325 E C 0.737 177.292 176.600 -0.075 0.000 0.994 325 E CA 0.786 57.177 56.400 -0.016 0.000 0.801 325 E CB 0.109 29.799 29.700 -0.017 0.000 0.743 325 E HN 0.304 nan 8.360 nan 0.000 0.453 326 N N 0.448 119.074 118.700 -0.123 0.000 2.437 326 N HA -0.037 4.701 4.740 -0.003 0.000 0.243 326 N C -0.149 175.222 175.510 -0.232 0.000 1.041 326 N CA -0.067 52.835 53.050 -0.247 0.000 0.940 326 N CB 0.464 38.862 38.487 -0.148 0.000 1.133 326 N HN 0.103 nan 8.380 nan 0.000 0.506 327 Y N 1.323 121.539 120.300 -0.139 0.000 2.529 327 Y HA 0.238 4.786 4.550 -0.003 0.000 0.290 327 Y C 0.354 176.111 175.900 -0.238 0.000 1.177 327 Y CA -0.417 57.583 58.100 -0.167 0.000 1.305 327 Y CB -0.859 37.521 38.460 -0.134 0.000 1.047 327 Y HN 0.371 nan 8.280 nan 0.000 0.522 328 H N 2.815 121.809 119.070 -0.126 0.000 2.975 328 H HA 0.014 4.568 4.556 -0.003 0.000 0.303 328 H C 0.333 175.090 175.328 -0.952 0.000 1.023 328 H CA 0.903 56.708 56.048 -0.404 0.000 1.473 328 H CB 0.407 30.000 29.762 -0.283 0.000 1.498 328 H HN 0.344 nan 8.280 nan 0.000 0.549 329 D N 0.896 120.412 120.400 -1.474 0.000 2.811 329 D HA -0.178 4.460 4.640 -0.003 0.000 0.231 329 D C -0.169 175.910 176.300 -0.368 0.000 1.157 329 D CA 0.891 54.331 54.000 -0.933 0.000 0.716 329 D CB -0.710 39.398 40.800 -1.154 0.000 1.077 329 D HN 0.749 nan 8.370 nan 0.000 0.428 330 A N -0.155 122.530 122.820 -0.225 0.000 2.279 330 A HA 0.713 5.031 4.320 -0.003 0.000 0.303 330 A C -2.211 175.347 177.584 -0.042 0.000 1.108 330 A CA -1.045 50.928 52.037 -0.107 0.000 0.830 330 A CB 0.765 19.729 19.000 -0.060 0.000 1.106 330 A HN 0.084 nan 8.150 nan 0.000 0.493 331 P HA 0.378 nan 4.420 nan 0.000 0.275 331 P C -0.964 176.337 177.300 0.002 0.000 1.228 331 P CA 0.045 63.139 63.100 -0.009 0.000 0.786 331 P CB 0.497 32.189 31.700 -0.014 0.000 0.927 332 I N 2.473 123.052 120.570 0.015 0.000 2.328 332 I HA 0.063 4.231 4.170 -0.003 0.000 0.287 332 I C 1.441 177.572 176.117 0.024 0.000 1.012 332 I CA -0.547 60.765 61.300 0.021 0.000 1.195 332 I CB 1.461 39.479 38.000 0.030 0.000 1.350 332 I HN 0.193 nan 8.210 nan 0.000 0.464 333 V N 3.111 123.045 119.914 0.033 0.000 3.306 333 V HA 0.460 4.578 4.120 -0.003 0.000 0.264 333 V C 0.715 176.879 176.094 0.116 0.000 1.149 333 V CA 0.731 63.070 62.300 0.065 0.000 1.143 333 V CB -0.593 31.267 31.823 0.062 0.000 0.767 333 V HN 0.833 nan 8.190 nan 0.000 0.476 334 G N -0.679 108.171 108.800 0.083 0.000 2.387 334 G HA2 0.563 4.521 3.960 -0.003 0.000 0.294 334 G HA3 0.563 4.521 3.960 -0.003 0.000 0.294 334 G C -1.725 173.145 174.900 -0.049 0.000 1.509 334 G CA -0.703 44.427 45.100 0.050 0.000 0.806 334 G HN 0.203 nan 8.290 nan 0.000 0.546 335 I N 0.354 120.750 120.570 -0.291 0.000 2.647 335 I HA 0.714 4.882 4.170 -0.003 0.000 0.295 335 I C 0.125 176.119 176.117 -0.205 0.000 1.078 335 I CA -1.010 60.181 61.300 -0.182 0.000 1.048 335 I CB 2.333 40.216 38.000 -0.195 0.000 1.239 335 I HN 0.846 nan 8.210 nan 0.000 0.421 336 A N 5.455 128.266 122.820 -0.016 0.000 2.414 336 A HA 0.890 5.208 4.320 -0.003 0.000 0.306 336 A C -1.371 176.257 177.584 0.072 0.000 1.054 336 A CA -0.539 51.514 52.037 0.026 0.000 0.724 336 A CB 1.861 20.882 19.000 0.036 0.000 1.267 336 A HN 0.395 nan 8.150 nan 0.000 0.418 337 V N 2.202 122.175 119.914 0.099 0.000 2.577 337 V HA 0.555 4.673 4.120 -0.003 0.000 0.303 337 V C -0.806 175.360 176.094 0.121 0.000 1.042 337 V CA -0.483 61.889 62.300 0.120 0.000 0.872 337 V CB 1.785 33.641 31.823 0.056 0.000 0.998 337 V HN 0.725 nan 8.190 nan 0.000 0.423 338 V N 5.492 125.381 119.914 -0.043 0.000 2.531 338 V HA 0.675 4.793 4.120 -0.003 0.000 0.301 338 V C -0.427 175.252 176.094 -0.693 0.000 1.034 338 V CA -0.475 61.648 62.300 -0.295 0.000 0.865 338 V CB 1.874 33.492 31.823 -0.342 0.000 0.995 338 V HN 1.129 nan 8.190 nan 0.000 0.424 339 N N 2.200 120.481 118.700 -0.697 0.000 3.418 339 N HA 0.261 4.999 4.740 -0.003 0.000 0.316 339 N C 0.756 175.932 175.510 -0.557 0.000 1.601 339 N CA -0.365 52.163 53.050 -0.871 0.000 0.805 339 N CB 0.526 38.829 38.487 -0.306 0.000 1.873 339 N HN 0.515 nan 8.380 nan 0.000 0.615 340 E N -0.881 119.157 120.200 -0.270 0.000 2.267 340 E HA -0.257 4.091 4.350 -0.003 0.000 0.197 340 E C 0.317 176.852 176.600 -0.108 0.000 0.998 340 E CA 1.487 57.824 56.400 -0.105 0.000 0.830 340 E CB -0.619 29.009 29.700 -0.121 0.000 0.751 340 E HN 0.725 nan 8.360 nan 0.000 0.491 341 H N 0.170 119.281 119.070 0.068 0.000 2.563 341 H HA 0.350 4.903 4.556 -0.005 0.000 0.264 341 H C 0.847 176.202 175.328 0.045 0.000 0.957 341 H CA -0.217 55.895 56.048 0.108 0.000 1.173 341 H CB 1.011 30.886 29.762 0.187 0.000 1.420 341 H HN 0.359 nan 8.280 nan 0.000 0.551 342 G N 0.221 109.016 108.800 -0.008 0.000 2.340 342 G HA2 0.016 3.974 3.960 -0.003 0.000 0.282 342 G HA3 0.016 3.974 3.960 -0.003 0.000 0.282 342 G C -1.604 172.967 174.900 -0.548 0.000 1.312 342 G CA -1.254 43.656 45.100 -0.317 0.000 0.942 342 G HN 0.126 nan 8.290 nan 0.000 0.495 343 R N -0.513 119.566 120.500 -0.701 0.000 2.445 343 R HA 0.701 5.039 4.340 -0.003 0.000 0.308 343 R C -1.377 174.543 176.300 -0.635 0.000 0.961 343 R CA -0.442 55.379 56.100 -0.464 0.000 0.862 343 R CB 1.397 31.607 30.300 -0.150 0.000 1.144 343 R HN 0.311 nan 8.270 nan 0.000 0.447 344 F N 1.861 121.826 119.950 0.025 0.000 2.576 344 F HA 0.471 4.999 4.527 0.002 0.000 0.313 344 F C -0.590 175.236 175.800 0.043 0.000 1.078 344 F CA -1.171 56.868 58.000 0.065 0.000 0.921 344 F CB 1.539 40.524 39.000 -0.024 0.000 1.232 344 F HN 0.351 nan 8.300 nan 0.000 0.459 345 F N 3.756 123.794 119.950 0.147 0.000 2.493 345 F HA 0.791 5.316 4.527 -0.003 0.000 0.329 345 F C -1.842 173.972 175.800 0.023 0.000 1.126 345 F CA -0.850 57.151 58.000 0.001 0.000 0.937 345 F CB 0.966 39.919 39.000 -0.079 0.000 1.146 345 F HN 0.330 nan 8.300 nan 0.000 0.442 346 L N 6.381 127.070 121.223 -0.889 0.000 2.365 346 L HA 0.575 4.913 4.340 -0.003 0.000 0.273 346 L C -0.255 176.063 176.870 -0.921 0.000 1.000 346 L CA -1.066 53.349 54.840 -0.708 0.000 0.819 346 L CB 2.112 43.822 42.059 -0.581 0.000 1.284 346 L HN 0.576 nan 8.230 nan 0.000 0.418 347 R N 3.343 123.538 120.500 -0.507 0.000 2.438 347 R HA 0.138 4.476 4.340 -0.003 0.000 0.287 347 R C -1.484 174.667 176.300 -0.250 0.000 1.077 347 R CA -1.458 54.470 56.100 -0.286 0.000 1.034 347 R CB 0.712 30.977 30.300 -0.059 0.000 0.993 347 R HN 0.398 nan 8.270 nan 0.000 0.459 348 P HA -0.203 nan 4.420 nan 0.000 0.216 348 P C 0.171 177.426 177.300 -0.076 0.000 1.153 348 P CA 1.490 64.523 63.100 -0.112 0.000 0.858 348 P CB 0.344 32.018 31.700 -0.043 0.000 0.789 349 E N -0.190 119.980 120.200 -0.051 0.000 2.085 349 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 349 E C 2.181 178.752 176.600 -0.048 0.000 0.994 349 E CA 1.919 58.301 56.400 -0.029 0.000 0.801 349 E CB -1.646 28.045 29.700 -0.014 0.000 0.743 349 E HN 0.295 nan 8.360 nan 0.000 0.453 350 T N 0.683 115.185 114.554 -0.085 0.000 2.612 350 T HA -0.127 4.221 4.350 -0.003 0.000 0.259 350 T C 2.019 176.630 174.700 -0.149 0.000 1.065 350 T CA 1.511 63.547 62.100 -0.107 0.000 1.167 350 T CB -0.684 68.105 68.868 -0.132 0.000 0.863 350 T HN 0.304 nan 8.240 nan 0.000 0.407 351 A N 1.572 124.223 122.820 -0.281 0.000 1.873 351 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 351 A C 2.257 179.792 177.584 -0.081 0.000 1.193 351 A CA 1.542 53.292 52.037 -0.478 0.000 0.629 351 A CB -1.123 17.302 19.000 -0.958 0.000 0.826 351 A HN 0.516 nan 8.150 nan 0.000 0.447 352 L N -1.267 119.964 121.223 0.013 0.000 2.551 352 L HA -0.046 4.292 4.340 -0.003 0.000 0.228 352 L C 2.429 179.355 176.870 0.093 0.000 1.153 352 L CA 0.605 55.526 54.840 0.135 0.000 0.851 352 L CB -0.360 41.755 42.059 0.093 0.000 0.959 352 L HN 0.481 nan 8.230 nan 0.000 0.451 353 A N -1.293 121.555 122.820 0.047 0.000 2.252 353 A HA 0.006 4.324 4.320 -0.003 0.000 0.213 353 A C 0.480 178.090 177.584 0.044 0.000 1.188 353 A CA -0.203 51.856 52.037 0.037 0.000 0.863 353 A CB -0.091 18.916 19.000 0.012 0.000 0.893 353 A HN 0.274 nan 8.150 nan 0.000 0.495 354 D N 0.084 120.519 120.400 0.059 0.000 2.325 354 D HA 0.338 4.976 4.640 -0.003 0.000 0.251 354 D C -1.689 174.678 176.300 0.112 0.000 1.196 354 D CA -1.692 52.349 54.000 0.067 0.000 0.866 354 D CB 1.358 42.188 40.800 0.051 0.000 1.101 354 D HN -0.012 nan 8.370 nan 0.000 0.476 355 P HA -0.186 nan 4.420 nan 0.000 0.215 355 P C 0.857 178.206 177.300 0.082 0.000 1.153 355 P CA 1.284 64.424 63.100 0.066 0.000 0.853 355 P CB 0.230 31.955 31.700 0.041 0.000 0.788 356 Q N -1.965 117.888 119.800 0.087 0.000 2.119 356 Q HA -0.135 4.203 4.340 -0.003 0.000 0.201 356 Q C 1.954 178.047 176.000 0.155 0.000 0.972 356 Q CA 1.218 57.077 55.803 0.094 0.000 0.847 356 Q CB -1.088 27.686 28.738 0.060 0.000 0.903 356 Q HN 0.222 nan 8.270 nan 0.000 0.433 357 F N 0.214 120.183 119.950 0.032 0.000 2.113 357 F HA -0.159 4.365 4.527 -0.004 0.000 0.297 357 F C 1.869 177.770 175.800 0.169 0.000 1.103 357 F CA 0.900 58.946 58.000 0.078 0.000 1.248 357 F CB -0.269 38.731 39.000 -0.001 0.000 0.999 357 F HN -0.156 nan 8.300 nan 0.000 0.475 358 V N 0.450 120.440 119.914 0.127 0.000 2.392 358 V HA -0.315 3.803 4.120 -0.003 0.000 0.249 358 V C 2.683 178.754 176.094 -0.039 0.000 1.059 358 V CA 1.757 64.066 62.300 0.015 0.000 1.051 358 V CB -1.565 30.298 31.823 0.065 0.000 0.658 358 V HN 0.474 nan 8.190 nan 0.000 0.455 359 A N -1.047 121.781 122.820 0.014 0.000 1.930 359 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 359 A C 1.939 179.518 177.584 -0.009 0.000 1.175 359 A CA 1.713 53.752 52.037 0.002 0.000 0.627 359 A CB -0.828 18.192 19.000 0.034 0.000 0.815 359 A HN 0.732 nan 8.150 nan 0.000 0.443 360 W N 0.767 121.957 121.300 -0.183 0.000 2.355 360 W HA -0.157 4.501 4.660 -0.003 0.000 0.309 360 W C 1.716 178.074 176.519 -0.268 0.000 1.206 360 W CA 1.852 59.069 57.345 -0.212 0.000 1.284 360 W CB -0.380 28.930 29.460 -0.250 0.000 1.145 360 W HN 0.244 nan 8.180 nan 0.000 0.502 361 L N 0.291 121.301 121.223 -0.356 0.000 2.042 361 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 361 L C 2.504 179.132 176.870 -0.404 0.000 1.076 361 L CA 1.655 56.189 54.840 -0.509 0.000 0.749 361 L CB -1.416 40.427 42.059 -0.359 0.000 0.893 361 L HN 0.261 nan 8.230 nan 0.000 0.432 362 G N -1.858 106.783 108.800 -0.265 0.000 2.985 362 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.209 362 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.209 362 G C 0.296 175.077 174.900 -0.197 0.000 1.165 362 G CA -0.195 44.784 45.100 -0.202 0.000 0.776 362 G HN 0.168 nan 8.290 nan 0.000 0.541 363 D N 0.957 121.210 120.400 -0.244 0.000 2.352 363 D HA 0.055 4.693 4.640 -0.003 0.000 0.245 363 D C 1.199 177.364 176.300 -0.226 0.000 1.224 363 D CA -0.336 53.546 54.000 -0.198 0.000 0.879 363 D CB 0.760 41.459 40.800 -0.168 0.000 1.057 363 D HN 0.115 nan 8.370 nan 0.000 0.491 364 E N 2.204 122.310 120.200 -0.158 0.000 2.333 364 E HA -0.163 4.185 4.350 -0.003 0.000 0.198 364 E C 1.254 177.782 176.600 -0.120 0.000 1.007 364 E CA 1.004 57.321 56.400 -0.140 0.000 0.845 364 E CB 0.249 29.890 29.700 -0.098 0.000 0.766 364 E HN 0.616 nan 8.360 nan 0.000 0.507 365 T N -1.597 112.895 114.554 -0.103 0.000 3.088 365 T HA 0.051 4.399 4.350 -0.003 0.000 0.259 365 T C 0.728 175.387 174.700 -0.069 0.000 1.122 365 T CA -0.049 62.012 62.100 -0.065 0.000 1.095 365 T CB 0.169 69.016 68.868 -0.033 0.000 0.930 365 T HN -0.182 nan 8.240 nan 0.000 0.508 366 K N 2.862 123.170 120.400 -0.154 0.000 2.266 366 K HA 0.339 4.657 4.320 -0.003 0.000 0.274 366 K C -0.327 176.128 176.600 -0.241 0.000 1.090 366 K CA -0.364 55.811 56.287 -0.186 0.000 0.925 366 K CB 1.009 33.222 32.500 -0.477 0.000 1.225 366 K HN 0.200 nan 8.250 nan 0.000 0.458 367 K N 2.591 122.946 120.400 -0.074 0.000 2.322 367 K HA 0.223 4.541 4.320 -0.003 0.000 0.283 367 K C -0.068 176.534 176.600 0.003 0.000 1.042 367 K CA -0.487 55.774 56.287 -0.043 0.000 0.958 367 K CB 0.643 33.156 32.500 0.022 0.000 0.984 367 K HN 0.245 nan 8.250 nan 0.000 0.473 368 K N 0.630 121.013 120.400 -0.029 0.000 2.316 368 K HA 0.378 4.696 4.320 -0.003 0.000 0.251 368 K C -0.710 175.960 176.600 0.117 0.000 0.934 368 K CA -0.432 55.883 56.287 0.047 0.000 0.802 368 K CB 1.966 34.423 32.500 -0.071 0.000 1.171 368 K HN 0.309 nan 8.250 nan 0.000 0.426 369 S N 2.824 118.652 115.700 0.214 0.000 2.454 369 S HA 0.660 5.128 4.470 -0.003 0.000 0.306 369 S C -0.616 174.119 174.600 0.224 0.000 1.100 369 S CA -0.797 57.577 58.200 0.290 0.000 1.087 369 S CB 0.449 63.872 63.200 0.373 0.000 1.019 369 S HN 0.469 nan 8.310 nan 0.000 0.480 370 M N 1.888 121.569 119.600 0.135 0.000 2.948 370 M HA 0.565 5.043 4.480 -0.003 0.000 0.278 370 M C -1.663 174.662 176.300 0.041 0.000 1.293 370 M CA -0.733 54.621 55.300 0.090 0.000 0.777 370 M CB 1.646 34.264 32.600 0.030 0.000 1.713 370 M HN 0.596 nan 8.290 nan 0.000 0.444 371 F N 1.684 121.589 119.950 -0.076 0.000 2.499 371 F HA 0.374 4.899 4.527 -0.002 0.000 0.333 371 F C -0.399 175.346 175.800 -0.092 0.000 1.138 371 F CA -0.115 57.820 58.000 -0.109 0.000 0.945 371 F CB 0.822 39.778 39.000 -0.074 0.000 1.181 371 F HN 0.709 nan 8.300 nan 0.000 0.435 372 D N 3.426 123.525 120.400 -0.502 0.000 2.848 372 D HA -0.211 4.427 4.640 -0.003 0.000 0.245 372 D C 0.972 177.165 176.300 -0.179 0.000 1.122 372 D CA 0.997 54.806 54.000 -0.318 0.000 0.769 372 D CB -0.682 40.026 40.800 -0.153 0.000 1.025 372 D HN 0.625 nan 8.370 nan 0.000 0.423 373 S N 0.723 116.310 115.700 -0.188 0.000 2.423 373 S HA -0.224 4.244 4.470 -0.003 0.000 0.231 373 S C 1.869 176.360 174.600 -0.182 0.000 1.014 373 S CA 1.371 59.481 58.200 -0.150 0.000 0.965 373 S CB 0.020 63.137 63.200 -0.138 0.000 0.785 373 S HN 0.554 nan 8.310 nan 0.000 0.495 374 K N 1.899 122.181 120.400 -0.198 0.000 2.063 374 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 374 K C 2.506 178.843 176.600 -0.438 0.000 1.048 374 K CA 1.313 57.468 56.287 -0.219 0.000 0.928 374 K CB -0.267 32.156 32.500 -0.128 0.000 0.713 374 K HN 0.459 nan 8.250 nan 0.000 0.442 375 R N 0.152 120.321 120.500 -0.552 0.000 2.083 375 R HA -0.158 4.180 4.340 -0.003 0.000 0.237 375 R C 2.099 178.053 176.300 -0.576 0.000 1.137 375 R CA 1.645 57.164 56.100 -0.969 0.000 0.951 375 R CB -0.422 29.621 30.300 -0.427 0.000 0.851 375 R HN 0.296 nan 8.270 nan 0.000 0.434 376 A N 0.679 123.326 122.820 -0.288 0.000 1.898 376 A HA -0.011 4.307 4.320 -0.003 0.000 0.216 376 A C 2.403 179.893 177.584 -0.157 0.000 1.181 376 A CA 1.456 53.399 52.037 -0.158 0.000 0.620 376 A CB -0.792 18.157 19.000 -0.084 0.000 0.819 376 A HN 0.564 nan 8.150 nan 0.000 0.442 377 A N -0.465 122.243 122.820 -0.187 0.000 1.883 377 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 377 A C 2.240 179.725 177.584 -0.166 0.000 1.186 377 A CA 1.976 53.913 52.037 -0.167 0.000 0.624 377 A CB -0.974 17.931 19.000 -0.158 0.000 0.822 377 A HN 0.401 nan 8.150 nan 0.000 0.444 378 V N -0.273 119.537 119.914 -0.173 0.000 2.358 378 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 378 V C 3.053 179.248 176.094 0.169 0.000 1.047 378 V CA 1.802 64.099 62.300 -0.006 0.000 1.035 378 V CB -1.238 30.653 31.823 0.113 0.000 0.658 378 V HN 0.618 nan 8.190 nan 0.000 0.452 379 A N -0.240 122.620 122.820 0.067 0.000 1.940 379 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 379 A C 2.217 179.878 177.584 0.129 0.000 1.176 379 A CA 1.844 53.969 52.037 0.146 0.000 0.631 379 A CB -0.514 18.508 19.000 0.037 0.000 0.814 379 A HN 0.515 nan 8.150 nan 0.000 0.446 380 L N -1.101 120.131 121.223 0.015 0.000 2.109 380 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 380 L C 2.540 179.358 176.870 -0.087 0.000 1.086 380 L CA 1.395 56.224 54.840 -0.019 0.000 0.760 380 L CB -0.387 41.638 42.059 -0.058 0.000 0.910 380 L HN 0.332 nan 8.230 nan 0.000 0.437 381 K N -0.530 119.724 120.400 -0.244 0.000 2.063 381 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 381 K C 1.879 178.183 176.600 -0.493 0.000 1.048 381 K CA 1.868 57.775 56.287 -0.633 0.000 0.928 381 K CB -0.279 31.421 32.500 -1.334 0.000 0.713 381 K HN 0.262 nan 8.250 nan 0.000 0.442 382 W N 1.262 122.466 121.300 -0.161 0.000 2.421 382 W HA -0.106 4.552 4.660 -0.004 0.000 0.270 382 W C 1.400 177.962 176.519 0.072 0.000 1.233 382 W CA 0.780 58.209 57.345 0.140 0.000 1.226 382 W CB 0.170 29.736 29.460 0.177 0.000 1.121 382 W HN -0.029 nan 8.180 nan 0.000 0.579 383 K N -0.392 120.123 120.400 0.191 0.000 2.372 383 K HA 0.254 4.572 4.320 -0.003 0.000 0.200 383 K C 1.216 177.851 176.600 0.058 0.000 1.022 383 K CA 0.497 56.858 56.287 0.124 0.000 1.125 383 K CB 0.379 32.936 32.500 0.096 0.000 0.855 383 K HN 0.024 nan 8.250 nan 0.000 0.524 384 G N 2.072 110.879 108.800 0.011 0.000 2.198 384 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.260 384 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.260 384 G C -0.072 174.802 174.900 -0.044 0.000 1.025 384 G CA 0.033 45.120 45.100 -0.023 0.000 0.769 384 G HN 0.283 nan 8.290 nan 0.000 0.507 385 I N 0.040 120.570 120.570 -0.067 0.000 2.406 385 I HA 0.360 4.528 4.170 -0.003 0.000 0.290 385 I C 0.265 176.315 176.117 -0.113 0.000 0.999 385 I CA -0.766 60.495 61.300 -0.064 0.000 1.124 385 I CB 1.913 39.899 38.000 -0.023 0.000 1.289 385 I HN 0.172 nan 8.210 nan 0.000 0.441 386 E N 5.975 126.107 120.200 -0.113 0.000 2.227 386 E HA 0.338 4.686 4.350 -0.003 0.000 0.282 386 E C -1.453 175.057 176.600 -0.151 0.000 1.015 386 E CA -0.828 55.490 56.400 -0.137 0.000 0.823 386 E CB 1.583 31.211 29.700 -0.120 0.000 1.081 386 E HN 0.357 nan 8.360 nan 0.000 0.396 387 L N 5.823 126.949 121.223 -0.161 0.000 2.287 387 L HA 0.418 4.756 4.340 -0.003 0.000 0.287 387 L C -1.426 175.336 176.870 -0.181 0.000 1.022 387 L CA -0.174 54.556 54.840 -0.182 0.000 0.814 387 L CB 0.742 42.704 42.059 -0.161 0.000 1.217 387 L HN 0.663 nan 8.230 nan 0.000 0.420 388 C N 2.207 121.377 119.300 -0.218 0.000 3.108 388 C HA 0.814 5.272 4.460 -0.003 0.000 0.321 388 C C 1.104 175.958 174.990 -0.227 0.000 1.357 388 C CA -0.126 58.777 59.018 -0.192 0.000 1.562 388 C CB 1.362 28.998 27.740 -0.172 0.000 2.003 388 C HN 1.096 nan 8.230 nan 0.000 0.460 389 G N 0.338 109.034 108.800 -0.174 0.000 2.153 389 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.252 389 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.252 389 G C -0.106 174.714 174.900 -0.133 0.000 0.994 389 G CA 0.348 45.349 45.100 -0.165 0.000 0.698 389 G HN 0.896 nan 8.290 nan 0.000 0.521 390 V N 1.966 121.810 119.914 -0.117 0.000 2.397 390 V HA 0.360 4.478 4.120 -0.003 0.000 0.262 390 V C 1.604 177.679 176.094 -0.033 0.000 1.047 390 V CA 0.985 63.239 62.300 -0.076 0.000 1.003 390 V CB 0.970 32.739 31.823 -0.090 0.000 1.037 390 V HN 0.800 nan 8.190 nan 0.000 0.480 391 S N 4.152 119.864 115.700 0.019 0.000 2.517 391 S HA 0.240 4.708 4.470 -0.003 0.000 0.214 391 S C -0.050 174.643 174.600 0.155 0.000 0.991 391 S CA -0.083 58.153 58.200 0.060 0.000 0.906 391 S CB 0.114 63.349 63.200 0.058 0.000 0.789 391 S HN 0.560 nan 8.310 nan 0.000 0.513 392 F N 1.609 121.543 119.950 -0.027 0.000 2.605 392 F HA 0.536 5.061 4.527 -0.003 0.000 0.320 392 F C -2.122 173.654 175.800 -0.039 0.000 1.159 392 F CA -1.042 56.943 58.000 -0.026 0.000 0.999 392 F CB 1.779 40.769 39.000 -0.017 0.000 1.258 392 F HN -0.038 nan 8.300 nan 0.000 0.464 393 D N 6.309 126.199 120.400 -0.849 0.000 2.462 393 D HA 0.153 4.791 4.640 -0.003 0.000 0.245 393 D C 0.627 176.300 176.300 -1.046 0.000 1.122 393 D CA -0.290 53.285 54.000 -0.708 0.000 0.864 393 D CB 1.692 42.240 40.800 -0.420 0.000 1.098 393 D HN 0.692 nan 8.370 nan 0.000 0.541 394 L N 5.215 125.879 121.223 -0.932 0.000 2.079 394 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 394 L C 1.889 178.478 176.870 -0.468 0.000 1.081 394 L CA 1.563 56.014 54.840 -0.648 0.000 0.752 394 L CB -0.589 41.401 42.059 -0.116 0.000 0.896 394 L HN 0.533 nan 8.230 nan 0.000 0.433 395 L N -0.837 119.940 121.223 -0.743 0.000 1.989 395 L HA -0.204 4.134 4.340 -0.003 0.000 0.211 395 L C 2.273 178.936 176.870 -0.344 0.000 1.071 395 L CA 1.959 56.291 54.840 -0.848 0.000 0.749 395 L CB -0.681 40.566 42.059 -1.352 0.000 0.890 395 L HN 0.294 nan 8.230 nan 0.000 0.431 396 L N -0.638 120.385 121.223 -0.332 0.000 2.093 396 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 396 L C 2.687 179.555 176.870 -0.003 0.000 1.085 396 L CA 0.994 55.763 54.840 -0.118 0.000 0.755 396 L CB -0.994 40.974 42.059 -0.152 0.000 0.904 396 L HN 0.412 nan 8.230 nan 0.000 0.435 397 A N 0.320 123.071 122.820 -0.116 0.000 1.877 397 A HA -0.176 4.142 4.320 -0.003 0.000 0.216 397 A C 2.564 180.318 177.584 0.282 0.000 1.186 397 A CA 1.798 53.889 52.037 0.090 0.000 0.620 397 A CB -0.715 18.340 19.000 0.093 0.000 0.822 397 A HN 0.384 nan 8.150 nan 0.000 0.443 398 A N -1.436 121.538 122.820 0.256 0.000 1.877 398 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 398 A C 2.157 179.918 177.584 0.295 0.000 1.186 398 A CA 1.778 54.064 52.037 0.416 0.000 0.620 398 A CB -0.923 18.281 19.000 0.340 0.000 0.822 398 A HN 0.762 nan 8.150 nan 0.000 0.443 399 Y N 0.642 120.996 120.300 0.089 0.000 2.128 399 Y HA -0.206 4.342 4.550 -0.004 0.000 0.284 399 Y C 1.935 177.879 175.900 0.073 0.000 1.154 399 Y CA 1.917 60.056 58.100 0.065 0.000 1.149 399 Y CB -0.393 38.075 38.460 0.013 0.000 0.976 399 Y HN 0.223 nan 8.280 nan 0.000 0.505 400 L N -0.766 120.466 121.223 0.015 0.000 2.093 400 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 400 L C 2.484 179.324 176.870 -0.050 0.000 1.085 400 L CA 0.984 55.764 54.840 -0.099 0.000 0.755 400 L CB -0.565 41.505 42.059 0.018 0.000 0.904 400 L HN 0.284 nan 8.230 nan 0.000 0.435 401 L N -0.869 120.388 121.223 0.057 0.000 2.093 401 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 401 L C 0.307 177.238 176.870 0.102 0.000 1.085 401 L CA 0.973 55.852 54.840 0.066 0.000 0.755 401 L CB -0.038 42.069 42.059 0.080 0.000 0.904 401 L HN 0.264 nan 8.230 nan 0.000 0.435 402 D N -2.418 118.037 120.400 0.091 0.000 2.296 402 D HA 0.138 4.776 4.640 -0.003 0.000 0.224 402 D C -2.163 174.187 176.300 0.084 0.000 1.324 402 D CA -1.148 52.927 54.000 0.126 0.000 0.940 402 D CB 1.251 42.119 40.800 0.115 0.000 1.492 402 D HN -0.253 nan 8.370 nan 0.000 0.531 403 P HA -0.033 nan 4.420 nan 0.000 0.219 403 P C 1.153 178.533 177.300 0.133 0.000 1.146 403 P CA 1.103 64.224 63.100 0.036 0.000 0.808 403 P CB 0.338 31.965 31.700 -0.122 0.000 0.779 404 A N -0.513 122.369 122.820 0.103 0.000 2.067 404 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 404 A C 2.129 179.771 177.584 0.097 0.000 1.158 404 A CA 1.175 53.268 52.037 0.094 0.000 0.661 404 A CB -0.963 18.085 19.000 0.081 0.000 0.801 404 A HN 0.085 nan 8.150 nan 0.000 0.452 405 Q N -1.004 118.862 119.800 0.109 0.000 2.291 405 Q HA -0.037 4.301 4.340 -0.003 0.000 0.206 405 Q C 1.436 177.510 176.000 0.124 0.000 0.976 405 Q CA 0.973 56.841 55.803 0.108 0.000 0.875 405 Q CB -0.694 28.118 28.738 0.123 0.000 0.927 405 Q HN 1.005 nan 8.270 nan 0.000 0.450 406 G N 0.635 109.524 108.800 0.149 0.000 2.221 406 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.265 406 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.265 406 G C 0.100 175.096 174.900 0.160 0.000 1.041 406 G CA 0.324 45.512 45.100 0.147 0.000 0.807 406 G HN 0.226 nan 8.290 nan 0.000 0.502 407 V N 1.247 121.277 119.914 0.193 0.000 2.452 407 V HA 0.253 4.371 4.120 -0.003 0.000 0.286 407 V C 1.129 177.380 176.094 0.261 0.000 0.995 407 V CA 1.379 63.815 62.300 0.228 0.000 1.116 407 V CB 0.760 32.748 31.823 0.275 0.000 0.954 407 V HN 0.657 nan 8.190 nan 0.000 0.473 408 D N 1.639 122.193 120.400 0.256 0.000 2.540 408 D HA 0.191 4.829 4.640 -0.003 0.000 0.229 408 D C -0.138 176.356 176.300 0.323 0.000 1.250 408 D CA -0.253 53.922 54.000 0.292 0.000 0.817 408 D CB 0.400 41.309 40.800 0.181 0.000 1.060 408 D HN 0.634 nan 8.370 nan 0.000 0.508 409 D N -1.671 118.829 120.400 0.167 0.000 2.622 409 D HA 0.076 4.714 4.640 -0.003 0.000 0.255 409 D C 0.856 176.727 176.300 -0.715 0.000 1.246 409 D CA -0.886 52.920 54.000 -0.324 0.000 0.795 409 D CB 1.260 42.001 40.800 -0.097 0.000 1.369 409 D HN -0.224 nan 8.370 nan 0.000 0.425 410 V N 0.898 120.160 119.914 -1.085 0.000 2.324 410 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 410 V C 2.642 178.597 176.094 -0.232 0.000 1.060 410 V CA 2.927 64.798 62.300 -0.715 0.000 1.042 410 V CB -1.146 30.372 31.823 -0.508 0.000 0.650 410 V HN 0.806 nan 8.190 nan 0.000 0.450 411 A N -0.071 122.674 122.820 -0.124 0.000 1.908 411 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 411 A C 2.423 180.040 177.584 0.055 0.000 1.181 411 A CA 2.347 54.392 52.037 0.015 0.000 0.627 411 A CB -0.802 18.221 19.000 0.038 0.000 0.818 411 A HN 0.614 nan 8.150 nan 0.000 0.445 412 A N -0.415 122.431 122.820 0.044 0.000 1.930 412 A HA 0.212 4.530 4.320 -0.003 0.000 0.217 412 A C 2.484 180.165 177.584 0.160 0.000 1.175 412 A CA 1.970 54.068 52.037 0.103 0.000 0.627 412 A CB -0.909 18.160 19.000 0.115 0.000 0.815 412 A HN 1.030 nan 8.150 nan 0.000 0.443 413 A N -0.088 122.833 122.820 0.169 0.000 1.873 413 A HA 0.212 4.530 4.320 -0.003 0.000 0.215 413 A C 2.501 180.279 177.584 0.323 0.000 1.186 413 A CA 1.910 54.107 52.037 0.266 0.000 0.616 413 A CB -1.022 18.079 19.000 0.168 0.000 0.823 413 A HN 1.033 nan 8.150 nan 0.000 0.442 414 A N -0.289 122.644 122.820 0.188 0.000 1.933 414 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 414 A C 2.097 179.846 177.584 0.275 0.000 1.175 414 A CA 2.004 54.177 52.037 0.227 0.000 0.628 414 A CB -0.454 18.657 19.000 0.185 0.000 0.814 414 A HN 0.530 nan 8.150 nan 0.000 0.444 415 K N -0.908 119.619 120.400 0.210 0.000 2.280 415 K HA -0.051 4.267 4.320 -0.003 0.000 0.202 415 K C 1.894 178.580 176.600 0.145 0.000 1.047 415 K CA 1.290 57.674 56.287 0.162 0.000 0.942 415 K CB -0.240 32.331 32.500 0.118 0.000 0.739 415 K HN 0.542 nan 8.250 nan 0.000 0.457 416 M N 0.235 119.943 119.600 0.179 0.000 2.279 416 M HA -0.130 4.348 4.480 -0.003 0.000 0.264 416 M C 0.864 177.196 176.300 0.054 0.000 1.062 416 M CA 1.360 56.727 55.300 0.112 0.000 1.099 416 M CB 0.263 32.954 32.600 0.150 0.000 1.394 416 M HN -0.130 nan 8.290 nan 0.000 0.426 417 K N 0.502 120.976 120.400 0.123 0.000 2.593 417 K HA 0.140 4.458 4.320 -0.003 0.000 0.208 417 K C -0.092 176.588 176.600 0.133 0.000 1.051 417 K CA 0.081 56.422 56.287 0.090 0.000 1.111 417 K CB 0.620 33.194 32.500 0.123 0.000 0.849 417 K HN 0.224 nan 8.250 nan 0.000 0.479 418 Q N -0.850 119.021 119.800 0.118 0.000 2.481 418 Q HA -0.269 4.069 4.340 -0.003 0.000 0.272 418 Q C -0.698 175.382 176.000 0.135 0.000 1.157 418 Q CA 0.947 56.809 55.803 0.098 0.000 0.935 418 Q CB -2.961 25.810 28.738 0.055 0.000 1.338 418 Q HN 0.510 nan 8.270 nan 0.000 0.494 419 Y N -0.095 120.246 120.300 0.068 0.000 2.342 419 Y HA 0.345 4.895 4.550 0.002 0.000 0.338 419 Y C 0.756 176.692 175.900 0.060 0.000 0.965 419 Y CA -0.329 57.813 58.100 0.069 0.000 1.159 419 Y CB 0.946 39.464 38.460 0.096 0.000 1.157 419 Y HN 0.036 nan 8.280 nan 0.000 0.486 420 E N 3.629 123.770 120.200 -0.099 0.000 2.758 420 E HA 0.248 4.596 4.350 -0.003 0.000 0.215 420 E C 0.241 176.797 176.600 -0.074 0.000 0.985 420 E CA -0.141 56.255 56.400 -0.006 0.000 1.102 420 E CB 0.839 30.533 29.700 -0.009 0.000 1.042 420 E HN 0.651 nan 8.360 nan 0.000 0.480 421 A N 1.305 123.961 122.820 -0.274 0.000 2.840 421 A HA 0.306 4.624 4.320 -0.003 0.000 0.269 421 A C -0.051 177.596 177.584 0.104 0.000 1.439 421 A CA 0.045 51.992 52.037 -0.151 0.000 1.083 421 A CB 0.043 18.845 19.000 -0.330 0.000 1.019 421 A HN 0.109 nan 8.150 nan 0.000 0.607 422 V N -0.400 119.600 119.914 0.143 0.000 3.000 422 V HA 0.456 4.574 4.120 -0.003 0.000 0.300 422 V C -1.020 175.146 176.094 0.121 0.000 1.251 422 V CA -1.000 61.395 62.300 0.159 0.000 0.972 422 V CB 2.035 33.970 31.823 0.186 0.000 1.065 422 V HN 0.666 nan 8.190 nan 0.000 0.431 423 R N 5.078 125.661 120.500 0.139 0.000 2.500 423 R HA 0.559 4.897 4.340 -0.003 0.000 0.277 423 R C -2.591 173.762 176.300 0.088 0.000 1.026 423 R CA -1.698 54.441 56.100 0.065 0.000 1.058 423 R CB 1.015 31.290 30.300 -0.042 0.000 1.078 423 R HN 0.487 nan 8.270 nan 0.000 0.509 424 P HA -0.000 nan 4.420 nan 0.000 0.271 424 P C -0.276 177.005 177.300 -0.031 0.000 1.216 424 P CA -0.099 63.011 63.100 0.018 0.000 0.776 424 P CB 0.621 32.326 31.700 0.007 0.000 0.881 425 D N 1.564 121.992 120.400 0.047 0.000 2.133 425 D HA -0.206 4.432 4.640 -0.003 0.000 0.195 425 D C 1.547 177.840 176.300 -0.012 0.000 0.997 425 D CA 1.433 55.470 54.000 0.062 0.000 0.840 425 D CB -0.193 40.779 40.800 0.288 0.000 0.947 425 D HN 0.605 nan 8.370 nan 0.000 0.452 426 E N 0.313 120.536 120.200 0.037 0.000 2.153 426 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 426 E C 1.915 178.492 176.600 -0.038 0.000 0.988 426 E CA 0.944 57.365 56.400 0.036 0.000 0.811 426 E CB 0.053 29.778 29.700 0.042 0.000 0.746 426 E HN 0.196 nan 8.360 nan 0.000 0.466 427 A N 0.141 122.904 122.820 -0.096 0.000 1.930 427 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 427 A C 2.276 179.733 177.584 -0.212 0.000 1.175 427 A CA 1.210 53.172 52.037 -0.124 0.000 0.627 427 A CB -0.225 18.706 19.000 -0.115 0.000 0.815 427 A HN 0.212 nan 8.150 nan 0.000 0.443 428 V N -1.962 117.710 119.914 -0.403 0.000 2.446 428 V HA -0.156 3.962 4.120 -0.003 0.000 0.244 428 V C 2.081 177.904 176.094 -0.451 0.000 1.039 428 V CA 1.453 63.396 62.300 -0.595 0.000 1.045 428 V CB -0.914 30.176 31.823 -1.222 0.000 0.681 428 V HN 0.702 nan 8.190 nan 0.000 0.459 429 Y N 0.374 120.611 120.300 -0.105 0.000 2.478 429 Y HA 0.497 5.046 4.550 -0.002 0.000 0.261 429 Y C 1.617 177.500 175.900 -0.028 0.000 1.127 429 Y CA 0.299 58.371 58.100 -0.046 0.000 1.288 429 Y CB 0.134 38.585 38.460 -0.014 0.000 1.084 429 Y HN 0.365 nan 8.280 nan 0.000 0.530 430 G N 1.853 110.701 108.800 0.080 0.000 2.796 430 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.226 430 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.226 430 G C -0.745 174.199 174.900 0.073 0.000 1.381 430 G CA -0.195 44.937 45.100 0.054 0.000 0.867 430 G HN 0.390 nan 8.290 nan 0.000 0.552 431 K N -0.699 119.731 120.400 0.049 0.000 2.466 431 K HA 0.824 5.142 4.320 -0.003 0.000 0.260 431 K C 1.063 177.682 176.600 0.032 0.000 1.011 431 K CA -0.019 56.295 56.287 0.045 0.000 0.871 431 K CB 1.576 34.101 32.500 0.041 0.000 1.404 431 K HN 2.546 nan 8.250 nan 0.000 0.450 432 G N 0.758 109.574 108.800 0.027 0.000 2.622 432 G HA2 -0.441 3.517 3.960 -0.003 0.000 0.307 432 G HA3 -0.441 3.517 3.960 -0.003 0.000 0.307 432 G C 0.993 175.903 174.900 0.015 0.000 1.226 432 G CA 1.204 46.315 45.100 0.018 0.000 0.997 432 G HN 1.082 nan 8.290 nan 0.000 0.551 433 A N -0.929 121.899 122.820 0.013 0.000 1.930 433 A HA 0.125 4.443 4.320 -0.003 0.000 0.217 433 A C 2.211 179.804 177.584 0.014 0.000 1.175 433 A CA 2.584 54.628 52.037 0.011 0.000 0.627 433 A CB -0.388 18.618 19.000 0.009 0.000 0.815 433 A HN 0.620 nan 8.150 nan 0.000 0.443 434 K N -0.050 120.360 120.400 0.017 0.000 2.442 434 K HA 0.009 4.327 4.320 -0.003 0.000 0.198 434 K C 1.056 177.675 176.600 0.031 0.000 1.042 434 K CA 0.152 56.451 56.287 0.021 0.000 0.958 434 K CB -0.283 32.228 32.500 0.018 0.000 0.766 434 K HN 0.479 nan 8.250 nan 0.000 0.474 435 R N 0.700 121.221 120.500 0.035 0.000 2.585 435 R HA 0.212 4.550 4.340 -0.003 0.000 0.275 435 R C -0.816 175.512 176.300 0.046 0.000 1.018 435 R CA 0.574 56.705 56.100 0.051 0.000 1.072 435 R CB 0.201 30.523 30.300 0.036 0.000 0.953 435 R HN 0.169 nan 8.270 nan 0.000 0.419 436 A N 3.104 125.971 122.820 0.078 0.000 2.590 436 A HA 0.281 4.599 4.320 -0.003 0.000 0.294 436 A C -1.399 176.267 177.584 0.137 0.000 1.046 436 A CA -0.810 51.268 52.037 0.068 0.000 0.684 436 A CB 1.179 20.210 19.000 0.051 0.000 1.279 436 A HN 0.429 nan 8.150 nan 0.000 0.415 437 V N 3.661 123.636 119.914 0.103 0.000 2.455 437 V HA 0.403 4.521 4.120 -0.003 0.000 0.273 437 V C -1.330 174.849 176.094 0.143 0.000 1.045 437 V CA -0.588 61.813 62.300 0.169 0.000 0.976 437 V CB 0.513 32.391 31.823 0.091 0.000 0.993 437 V HN 0.855 nan 8.190 nan 0.000 0.475 438 P HA 0.218 nan 4.420 nan 0.000 0.275 438 P C -0.451 176.880 177.300 0.052 0.000 1.266 438 P CA -0.595 62.544 63.100 0.066 0.000 0.793 438 P CB 0.713 32.420 31.700 0.012 0.000 1.074 439 D N 0.181 120.594 120.400 0.022 0.000 2.390 439 D HA -0.066 4.572 4.640 -0.003 0.000 0.236 439 D C 1.355 177.652 176.300 -0.004 0.000 1.189 439 D CA 0.143 54.151 54.000 0.014 0.000 0.887 439 D CB 0.582 41.384 40.800 0.003 0.000 1.198 439 D HN 0.524 nan 8.370 nan 0.000 0.444 440 E N 1.115 121.310 120.200 -0.009 0.000 2.086 440 E HA -0.207 4.141 4.350 -0.003 0.000 0.200 440 E C -0.940 175.571 176.600 -0.148 0.000 1.012 440 E CA 1.393 57.751 56.400 -0.071 0.000 0.812 440 E CB -0.411 29.271 29.700 -0.029 0.000 0.743 440 E HN 0.265 nan 8.360 nan 0.000 0.453 441 P HA -0.176 nan 4.420 nan 0.000 0.215 441 P C 1.444 178.719 177.300 -0.042 0.000 1.157 441 P CA 1.290 64.362 63.100 -0.047 0.000 0.874 441 P CB 0.050 31.736 31.700 -0.024 0.000 0.790 442 V N -0.871 119.016 119.914 -0.045 0.000 2.379 442 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 442 V C 2.364 178.425 176.094 -0.055 0.000 1.044 442 V CA 1.318 63.591 62.300 -0.044 0.000 1.036 442 V CB -1.180 30.613 31.823 -0.050 0.000 0.664 442 V HN 0.042 nan 8.190 nan 0.000 0.453 443 L N 1.193 122.380 121.223 -0.058 0.000 1.994 443 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 443 L C 2.481 179.275 176.870 -0.127 0.000 1.071 443 L CA 2.480 57.315 54.840 -0.007 0.000 0.745 443 L CB -0.990 41.103 42.059 0.056 0.000 0.892 443 L HN 0.203 nan 8.230 nan 0.000 0.431 444 A N -0.596 121.944 122.820 -0.467 0.000 1.908 444 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 444 A C 2.238 179.473 177.584 -0.582 0.000 1.181 444 A CA 1.893 53.392 52.037 -0.896 0.000 0.627 444 A CB -0.839 17.412 19.000 -1.247 0.000 0.818 444 A HN 0.635 nan 8.150 nan 0.000 0.445 445 E N -0.454 119.594 120.200 -0.253 0.000 2.051 445 E HA -0.263 4.085 4.350 -0.003 0.000 0.192 445 E C 1.855 178.410 176.600 -0.075 0.000 0.991 445 E CA 2.046 58.395 56.400 -0.085 0.000 0.799 445 E CB -0.513 29.240 29.700 0.089 0.000 0.748 445 E HN 0.733 nan 8.360 nan 0.000 0.449 446 H N 0.185 119.174 119.070 -0.134 0.000 2.321 446 H HA -0.022 4.532 4.556 -0.005 0.000 0.300 446 H C 1.953 177.237 175.328 -0.074 0.000 1.087 446 H CA 2.177 58.161 56.048 -0.106 0.000 1.319 446 H CB -0.371 29.301 29.762 -0.150 0.000 1.379 446 H HN 0.216 nan 8.280 nan 0.000 0.501 447 L N -0.591 120.552 121.223 -0.134 0.000 2.083 447 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 447 L C 2.549 179.334 176.870 -0.142 0.000 1.083 447 L CA 1.130 55.895 54.840 -0.125 0.000 0.752 447 L CB -0.575 41.534 42.059 0.084 0.000 0.899 447 L HN 0.213 nan 8.230 nan 0.000 0.433 448 V N -0.130 119.656 119.914 -0.212 0.000 2.358 448 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 448 V C 2.622 178.652 176.094 -0.108 0.000 1.047 448 V CA 1.602 63.769 62.300 -0.221 0.000 1.035 448 V CB -0.588 30.935 31.823 -0.500 0.000 0.658 448 V HN 0.401 nan 8.190 nan 0.000 0.452 449 R N -0.113 120.335 120.500 -0.088 0.000 2.120 449 R HA -0.123 4.214 4.340 -0.003 0.000 0.234 449 R C 2.402 178.690 176.300 -0.020 0.000 1.123 449 R CA 1.215 57.317 56.100 0.003 0.000 0.975 449 R CB -0.213 30.113 30.300 0.044 0.000 0.866 449 R HN 0.507 nan 8.270 nan 0.000 0.446 450 K N 0.004 120.323 120.400 -0.136 0.000 2.062 450 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 450 K C 2.130 178.696 176.600 -0.056 0.000 1.051 450 K CA 1.213 57.412 56.287 -0.147 0.000 0.941 450 K CB -0.073 32.269 32.500 -0.264 0.000 0.719 450 K HN 0.114 nan 8.250 nan 0.000 0.440 451 A N 1.693 124.496 122.820 -0.029 0.000 1.933 451 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 451 A C 2.385 180.015 177.584 0.077 0.000 1.175 451 A CA 1.776 53.835 52.037 0.036 0.000 0.628 451 A CB -0.557 18.455 19.000 0.021 0.000 0.814 451 A HN 0.321 nan 8.150 nan 0.000 0.444 452 A N -0.072 122.779 122.820 0.053 0.000 1.902 452 A HA 0.170 4.488 4.320 -0.003 0.000 0.217 452 A C 2.509 180.155 177.584 0.103 0.000 1.181 452 A CA 2.051 54.159 52.037 0.118 0.000 0.623 452 A CB -1.017 18.060 19.000 0.128 0.000 0.818 452 A HN 1.024 nan 8.150 nan 0.000 0.443 453 A N 0.028 122.827 122.820 -0.035 0.000 1.877 453 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 453 A C 2.126 179.583 177.584 -0.212 0.000 1.186 453 A CA 1.578 53.387 52.037 -0.380 0.000 0.620 453 A CB -0.652 18.150 19.000 -0.330 0.000 0.822 453 A HN 0.495 nan 8.150 nan 0.000 0.443 454 I N -1.769 118.788 120.570 -0.022 0.000 2.163 454 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 454 I C 2.534 178.738 176.117 0.146 0.000 1.085 454 I CA 1.522 62.877 61.300 0.092 0.000 1.347 454 I CB -0.356 37.746 38.000 0.172 0.000 1.044 454 I HN 0.712 nan 8.210 nan 0.000 0.408 455 W N 2.063 123.348 121.300 -0.025 0.000 2.338 455 W HA -0.291 4.364 4.660 -0.008 0.000 0.304 455 W C 2.417 178.907 176.519 -0.049 0.000 1.212 455 W CA 2.085 59.420 57.345 -0.018 0.000 1.264 455 W CB 0.015 29.482 29.460 0.011 0.000 1.142 455 W HN 0.180 nan 8.180 nan 0.000 0.512 456 E N 0.573 120.799 120.200 0.044 0.000 2.112 456 E HA -0.146 4.202 4.350 -0.003 0.000 0.190 456 E C 2.198 178.737 176.600 -0.102 0.000 0.979 456 E CA 1.470 57.836 56.400 -0.057 0.000 0.814 456 E CB -0.868 28.850 29.700 0.029 0.000 0.762 456 E HN 0.329 nan 8.360 nan 0.000 0.460 457 L N 0.510 121.670 121.223 -0.106 0.000 2.418 457 L HA 0.062 4.400 4.340 -0.003 0.000 0.218 457 L C 2.464 179.339 176.870 0.007 0.000 1.125 457 L CA 0.821 55.673 54.840 0.020 0.000 0.835 457 L CB -0.375 41.696 42.059 0.021 0.000 0.953 457 L HN 0.261 nan 8.230 nan 0.000 0.454 458 E N 1.141 121.179 120.200 -0.269 0.000 2.049 458 E HA -0.323 4.025 4.350 -0.003 0.000 0.198 458 E C 2.322 178.616 176.600 -0.510 0.000 1.007 458 E CA 1.702 57.626 56.400 -0.794 0.000 0.809 458 E CB 0.005 29.173 29.700 -0.887 0.000 0.749 458 E HN 0.322 nan 8.360 nan 0.000 0.450 459 R N 0.175 120.482 120.500 -0.322 0.000 2.082 459 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 459 R C -0.573 175.671 176.300 -0.094 0.000 1.136 459 R CA 2.192 58.168 56.100 -0.206 0.000 0.935 459 R CB -1.025 29.165 30.300 -0.184 0.000 0.842 459 R HN 0.304 nan 8.270 nan 0.000 0.430 460 P HA -0.177 nan 4.420 nan 0.000 0.216 460 P C 1.113 178.405 177.300 -0.013 0.000 1.150 460 P CA 1.438 64.529 63.100 -0.013 0.000 0.837 460 P CB -0.215 31.494 31.700 0.014 0.000 0.786 461 F N -0.135 119.799 119.950 -0.026 0.000 2.113 461 F HA -0.087 4.437 4.527 -0.005 0.000 0.297 461 F C 2.674 178.510 175.800 0.060 0.000 1.103 461 F CA 1.223 59.265 58.000 0.070 0.000 1.248 461 F CB -1.296 37.848 39.000 0.240 0.000 0.999 461 F HN -0.256 nan 8.300 nan 0.000 0.475 462 L N -0.491 120.825 121.223 0.155 0.000 2.083 462 L HA -0.239 4.099 4.340 -0.003 0.000 0.209 462 L C 2.042 178.930 176.870 0.031 0.000 1.083 462 L CA 1.212 56.103 54.840 0.086 0.000 0.752 462 L CB -0.646 41.392 42.059 -0.035 0.000 0.899 462 L HN 0.071 nan 8.230 nan 0.000 0.433 463 D N -0.267 120.127 120.400 -0.010 0.000 2.117 463 D HA -0.224 4.414 4.640 -0.003 0.000 0.197 463 D C 2.056 178.338 176.300 -0.030 0.000 0.987 463 D CA 1.181 55.165 54.000 -0.028 0.000 0.829 463 D CB 0.047 40.821 40.800 -0.043 0.000 0.961 463 D HN 0.361 nan 8.370 nan 0.000 0.460 464 E N 0.043 120.215 120.200 -0.047 0.000 2.107 464 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 464 E C 2.281 178.862 176.600 -0.031 0.000 0.982 464 E CA 0.243 56.605 56.400 -0.064 0.000 0.809 464 E CB -0.011 29.609 29.700 -0.132 0.000 0.756 464 E HN 0.194 nan 8.360 nan 0.000 0.459 465 L N 0.497 121.727 121.223 0.012 0.000 2.046 465 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 465 L C 2.801 179.677 176.870 0.009 0.000 1.077 465 L CA 1.227 56.087 54.840 0.034 0.000 0.747 465 L CB -0.333 41.786 42.059 0.100 0.000 0.896 465 L HN 0.085 nan 8.230 nan 0.000 0.432 466 R N 0.538 121.042 120.500 0.007 0.000 2.081 466 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 466 R C 2.324 178.609 176.300 -0.026 0.000 1.131 466 R CA 1.561 57.657 56.100 -0.007 0.000 0.960 466 R CB -0.287 30.009 30.300 -0.007 0.000 0.856 466 R HN 0.194 nan 8.270 nan 0.000 0.436 467 R N -0.182 120.300 120.500 -0.029 0.000 2.096 467 R HA -0.025 4.313 4.340 -0.003 0.000 0.235 467 R C 1.282 177.554 176.300 -0.046 0.000 1.127 467 R CA 1.450 57.529 56.100 -0.034 0.000 0.968 467 R CB -0.311 29.969 30.300 -0.032 0.000 0.861 467 R HN 0.257 nan 8.270 nan 0.000 0.440 468 N N 0.832 119.498 118.700 -0.055 0.000 2.461 468 N HA -0.053 4.685 4.740 -0.003 0.000 0.188 468 N C -0.471 174.977 175.510 -0.102 0.000 1.134 468 N CA 0.417 53.417 53.050 -0.083 0.000 0.878 468 N CB 0.178 38.612 38.487 -0.090 0.000 0.972 468 N HN 0.193 nan 8.380 nan 0.000 0.456 469 E N -0.713 119.430 120.200 -0.096 0.000 2.513 469 E HA -0.264 4.084 4.350 -0.003 0.000 0.257 469 E C -0.256 176.300 176.600 -0.073 0.000 1.098 469 E CA 0.282 56.594 56.400 -0.147 0.000 0.752 469 E CB -1.495 27.998 29.700 -0.346 0.000 1.324 469 E HN 0.524 nan 8.360 nan 0.000 0.403 470 Q N -0.570 119.227 119.800 -0.006 0.000 2.159 470 Q HA -0.005 4.333 4.340 -0.003 0.000 0.217 470 Q C 1.269 177.305 176.000 0.060 0.000 0.818 470 Q CA 0.239 56.071 55.803 0.049 0.000 1.008 470 Q CB 0.515 29.270 28.738 0.029 0.000 1.148 470 Q HN 0.369 nan 8.270 nan 0.000 0.491 471 D N 1.081 121.511 120.400 0.049 0.000 2.117 471 D HA -0.208 4.430 4.640 -0.003 0.000 0.197 471 D C 1.544 177.881 176.300 0.062 0.000 0.987 471 D CA 0.978 55.013 54.000 0.059 0.000 0.829 471 D CB -0.079 40.746 40.800 0.042 0.000 0.961 471 D HN 0.159 nan 8.370 nan 0.000 0.460 472 R N -0.307 120.230 120.500 0.062 0.000 2.115 472 R HA 0.014 4.352 4.340 -0.003 0.000 0.226 472 R C 2.451 178.783 176.300 0.054 0.000 1.100 472 R CA 0.317 56.451 56.100 0.056 0.000 0.980 472 R CB -0.363 29.974 30.300 0.062 0.000 0.875 472 R HN 0.140 nan 8.270 nan 0.000 0.445 473 L N 1.078 122.342 121.223 0.068 0.000 2.042 473 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 473 L C 1.974 178.872 176.870 0.046 0.000 1.076 473 L CA 1.556 56.428 54.840 0.054 0.000 0.749 473 L CB -0.447 41.650 42.059 0.064 0.000 0.893 473 L HN 0.138 nan 8.230 nan 0.000 0.432 474 L N -1.711 119.545 121.223 0.055 0.000 2.049 474 L HA -0.061 4.277 4.340 -0.003 0.000 0.203 474 L C 2.259 179.148 176.870 0.032 0.000 1.074 474 L CA 1.681 56.550 54.840 0.048 0.000 0.749 474 L CB -0.564 41.540 42.059 0.074 0.000 0.907 474 L HN 0.049 nan 8.230 nan 0.000 0.439 475 V N -0.289 119.652 119.914 0.045 0.000 2.453 475 V HA -0.176 3.942 4.120 -0.003 0.000 0.247 475 V C 2.154 178.258 176.094 0.017 0.000 1.048 475 V CA 1.988 64.308 62.300 0.034 0.000 1.049 475 V CB -0.639 31.211 31.823 0.045 0.000 0.672 475 V HN 0.512 nan 8.190 nan 0.000 0.457 476 E N -1.107 119.104 120.200 0.018 0.000 2.460 476 E HA 0.131 4.479 4.350 -0.003 0.000 0.200 476 E C 1.539 178.140 176.600 0.002 0.000 1.011 476 E CA 0.125 56.530 56.400 0.008 0.000 0.912 476 E CB 0.649 30.355 29.700 0.011 0.000 0.953 476 E HN 0.429 nan 8.360 nan 0.000 0.494 477 L N 0.309 121.536 121.223 0.007 0.000 2.919 477 L HA 0.110 4.448 4.340 -0.003 0.000 0.169 477 L C 1.819 178.689 176.870 0.001 0.000 1.228 477 L CA 0.610 55.452 54.840 0.003 0.000 0.862 477 L CB 0.188 42.252 42.059 0.008 0.000 1.313 477 L HN -0.220 nan 8.230 nan 0.000 0.526 478 E N 0.149 120.356 120.200 0.012 0.000 2.058 478 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 478 E C 2.025 178.611 176.600 -0.024 0.000 0.997 478 E CA 1.636 58.041 56.400 0.008 0.000 0.801 478 E CB -0.329 29.392 29.700 0.035 0.000 0.746 478 E HN 0.603 nan 8.360 nan 0.000 0.450 479 Q N -0.237 119.544 119.800 -0.032 0.000 2.050 479 Q HA -0.105 4.233 4.340 -0.003 0.000 0.202 479 Q C -0.506 175.466 176.000 -0.047 0.000 0.980 479 Q CA 1.471 57.242 55.803 -0.054 0.000 0.840 479 Q CB -0.872 27.835 28.738 -0.051 0.000 0.898 479 Q HN 0.240 nan 8.270 nan 0.000 0.424 480 P HA -0.153 nan 4.420 nan 0.000 0.217 480 P C 1.267 178.545 177.300 -0.036 0.000 1.150 480 P CA 0.832 63.911 63.100 -0.034 0.000 0.832 480 P CB 0.002 31.686 31.700 -0.026 0.000 0.787 481 L N -0.474 120.729 121.223 -0.033 0.000 2.083 481 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 481 L C 2.377 179.223 176.870 -0.041 0.000 1.083 481 L CA 1.911 56.729 54.840 -0.037 0.000 0.752 481 L CB -1.556 40.483 42.059 -0.033 0.000 0.899 481 L HN -0.089 nan 8.230 nan 0.000 0.433 482 S N -1.320 114.354 115.700 -0.044 0.000 2.370 482 S HA -0.216 4.252 4.470 -0.003 0.000 0.226 482 S C 2.085 176.662 174.600 -0.037 0.000 1.033 482 S CA 1.810 59.982 58.200 -0.047 0.000 1.011 482 S CB -0.401 62.753 63.200 -0.076 0.000 0.852 482 S HN 0.676 nan 8.310 nan 0.000 0.457 483 S N 1.042 116.714 115.700 -0.046 0.000 2.383 483 S HA 0.094 4.562 4.470 -0.003 0.000 0.227 483 S C 1.741 176.328 174.600 -0.022 0.000 1.026 483 S CA 1.233 59.406 58.200 -0.044 0.000 0.981 483 S CB -0.371 62.797 63.200 -0.054 0.000 0.818 483 S HN 0.544 nan 8.310 nan 0.000 0.472 484 I N 1.306 121.863 120.570 -0.022 0.000 2.252 484 I HA -0.143 4.025 4.170 -0.003 0.000 0.245 484 I C 1.994 178.115 176.117 0.007 0.000 1.102 484 I CA 1.023 62.315 61.300 -0.014 0.000 1.385 484 I CB -0.345 37.635 38.000 -0.032 0.000 1.064 484 I HN 0.230 nan 8.210 nan 0.000 0.414 485 L N 0.540 121.765 121.223 0.004 0.000 2.083 485 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 485 L C 2.867 179.847 176.870 0.184 0.000 1.083 485 L CA 1.234 56.112 54.840 0.063 0.000 0.752 485 L CB -0.721 41.374 42.059 0.060 0.000 0.899 485 L HN 0.238 nan 8.230 nan 0.000 0.433 486 A N 0.114 123.006 122.820 0.121 0.000 1.902 486 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 486 A C 2.165 179.858 177.584 0.181 0.000 1.181 486 A CA 1.703 53.825 52.037 0.141 0.000 0.623 486 A CB -0.415 18.597 19.000 0.020 0.000 0.818 486 A HN 0.470 nan 8.150 nan 0.000 0.443 487 E N -0.650 119.618 120.200 0.112 0.000 2.077 487 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 487 E C 2.106 178.797 176.600 0.152 0.000 0.989 487 E CA 1.470 57.941 56.400 0.119 0.000 0.800 487 E CB -0.313 29.414 29.700 0.044 0.000 0.746 487 E HN 0.670 nan 8.360 nan 0.000 0.452 488 M N 0.710 120.399 119.600 0.150 0.000 2.086 488 M HA -0.195 4.283 4.480 -0.003 0.000 0.261 488 M C 2.117 178.573 176.300 0.261 0.000 1.067 488 M CA 1.616 57.020 55.300 0.172 0.000 1.116 488 M CB -0.207 32.506 32.600 0.189 0.000 1.348 488 M HN 0.052 nan 8.290 nan 0.000 0.407 489 E N -0.241 120.196 120.200 0.396 0.000 2.077 489 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 489 E C 1.814 178.754 176.600 0.567 0.000 0.989 489 E CA 1.321 58.020 56.400 0.498 0.000 0.800 489 E CB -0.285 29.811 29.700 0.660 0.000 0.746 489 E HN 0.400 nan 8.360 nan 0.000 0.452 490 F N 1.554 121.710 119.950 0.344 0.000 2.134 490 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 490 F C 2.169 178.005 175.800 0.060 0.000 1.097 490 F CA 1.286 59.374 58.000 0.147 0.000 1.264 490 F CB -0.385 38.574 39.000 -0.069 0.000 1.001 490 F HN -0.061 nan 8.300 nan 0.000 0.479 491 A N 0.317 123.088 122.820 -0.081 0.000 1.902 491 A HA 0.268 4.586 4.320 -0.003 0.000 0.217 491 A C 1.718 179.155 177.584 -0.245 0.000 1.181 491 A CA 1.304 53.179 52.037 -0.269 0.000 0.623 491 A CB -1.567 17.268 19.000 -0.276 0.000 0.818 491 A HN 1.024 nan 8.150 nan 0.000 0.443 492 G N -2.476 106.205 108.800 -0.200 0.000 2.877 492 G HA2 0.005 3.962 3.960 -0.003 0.000 0.279 492 G HA3 0.005 3.962 3.960 -0.003 0.000 0.279 492 G C -0.464 174.284 174.900 -0.253 0.000 1.431 492 G CA -0.299 44.516 45.100 -0.476 0.000 0.883 492 G HN 1.168 nan 8.290 nan 0.000 0.547 493 V N 0.609 120.395 119.914 -0.215 0.000 2.487 493 V HA 0.583 4.701 4.120 -0.003 0.000 0.298 493 V C 0.426 176.503 176.094 -0.028 0.000 1.028 493 V CA -0.689 61.587 62.300 -0.040 0.000 0.860 493 V CB 1.703 33.573 31.823 0.078 0.000 0.991 493 V HN 1.021 nan 8.190 nan 0.000 0.427 494 K N 3.669 124.063 120.400 -0.011 0.000 2.350 494 K HA 0.447 4.765 4.320 -0.003 0.000 0.279 494 K C -0.902 175.689 176.600 -0.016 0.000 1.027 494 K CA 0.162 56.431 56.287 -0.029 0.000 0.969 494 K CB 0.972 33.453 32.500 -0.032 0.000 0.954 494 K HN 0.454 nan 8.250 nan 0.000 0.474 495 V N 3.900 123.766 119.914 -0.079 0.000 2.555 495 V HA 0.180 4.298 4.120 -0.003 0.000 0.302 495 V C -0.604 175.412 176.094 -0.129 0.000 1.038 495 V CA -0.920 61.273 62.300 -0.179 0.000 0.887 495 V CB 1.707 33.390 31.823 -0.234 0.000 0.991 495 V HN 0.816 nan 8.190 nan 0.000 0.434 496 D N 3.170 123.487 120.400 -0.138 0.000 2.483 496 D HA 0.079 4.717 4.640 -0.003 0.000 0.220 496 D C 1.527 177.767 176.300 -0.100 0.000 1.173 496 D CA 0.253 54.201 54.000 -0.087 0.000 0.964 496 D CB 1.173 41.936 40.800 -0.061 0.000 1.046 496 D HN 0.771 nan 8.370 nan 0.000 0.517 497 T N 0.747 115.250 114.554 -0.085 0.000 2.833 497 T HA -0.181 4.167 4.350 -0.003 0.000 0.269 497 T C 1.680 176.345 174.700 -0.058 0.000 1.054 497 T CA 0.917 62.972 62.100 -0.074 0.000 1.135 497 T CB 0.032 68.866 68.868 -0.057 0.000 0.869 497 T HN 0.270 nan 8.240 nan 0.000 0.466 498 K N 0.576 120.947 120.400 -0.048 0.000 2.097 498 K HA 0.004 4.322 4.320 -0.003 0.000 0.206 498 K C 2.632 179.206 176.600 -0.043 0.000 1.049 498 K CA 1.218 57.482 56.287 -0.039 0.000 0.933 498 K CB -0.159 32.323 32.500 -0.031 0.000 0.717 498 K HN 0.192 nan 8.250 nan 0.000 0.442 499 R N 1.477 121.946 120.500 -0.052 0.000 2.075 499 R HA -0.018 4.320 4.340 -0.003 0.000 0.232 499 R C 1.991 178.255 176.300 -0.061 0.000 1.126 499 R CA 1.150 57.217 56.100 -0.056 0.000 0.963 499 R CB -0.507 29.756 30.300 -0.061 0.000 0.858 499 R HN 0.116 nan 8.270 nan 0.000 0.435 500 L N 0.204 121.385 121.223 -0.071 0.000 2.017 500 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 500 L C 2.210 179.052 176.870 -0.045 0.000 1.073 500 L CA 1.868 56.670 54.840 -0.063 0.000 0.745 500 L CB -0.433 41.579 42.059 -0.078 0.000 0.894 500 L HN 0.343 nan 8.230 nan 0.000 0.432 501 E N -0.684 119.490 120.200 -0.043 0.000 2.153 501 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 501 E C 2.078 178.659 176.600 -0.032 0.000 0.988 501 E CA 1.004 57.384 56.400 -0.034 0.000 0.811 501 E CB 0.005 29.686 29.700 -0.031 0.000 0.746 501 E HN 0.316 nan 8.360 nan 0.000 0.466 502 Q N 0.636 120.414 119.800 -0.035 0.000 2.083 502 Q HA -0.076 4.262 4.340 -0.003 0.000 0.198 502 Q C 1.940 177.918 176.000 -0.036 0.000 0.969 502 Q CA 1.544 57.327 55.803 -0.034 0.000 0.838 502 Q CB -0.044 28.672 28.738 -0.036 0.000 0.900 502 Q HN 0.263 nan 8.270 nan 0.000 0.436 503 M N -0.945 118.630 119.600 -0.041 0.000 2.159 503 M HA -0.061 4.417 4.480 -0.003 0.000 0.263 503 M C 2.011 178.291 176.300 -0.034 0.000 1.063 503 M CA 1.495 56.770 55.300 -0.041 0.000 1.110 503 M CB -0.530 32.043 32.600 -0.045 0.000 1.374 503 M HN 0.405 nan 8.290 nan 0.000 0.411 504 G N 0.766 109.548 108.800 -0.031 0.000 2.418 504 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 504 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 504 G C 1.619 176.501 174.900 -0.030 0.000 1.158 504 G CA 0.755 45.838 45.100 -0.028 0.000 0.771 504 G HN 0.411 nan 8.290 nan 0.000 0.545 505 K N 0.333 120.716 120.400 -0.028 0.000 2.057 505 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 505 K C 2.415 179.000 176.600 -0.026 0.000 1.050 505 K CA 1.216 57.489 56.287 -0.025 0.000 0.935 505 K CB -0.123 32.364 32.500 -0.022 0.000 0.715 505 K HN 0.377 nan 8.250 nan 0.000 0.439 506 E N 0.962 121.145 120.200 -0.028 0.000 2.072 506 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 506 E C 2.096 178.676 176.600 -0.035 0.000 0.985 506 E CA 0.844 57.228 56.400 -0.028 0.000 0.801 506 E CB -0.051 29.631 29.700 -0.029 0.000 0.750 506 E HN 0.199 nan 8.360 nan 0.000 0.452 507 L N 0.587 121.785 121.223 -0.042 0.000 2.017 507 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 507 L C 2.602 179.433 176.870 -0.065 0.000 1.073 507 L CA 1.030 55.835 54.840 -0.059 0.000 0.745 507 L CB -0.452 41.571 42.059 -0.059 0.000 0.894 507 L HN 0.148 nan 8.230 nan 0.000 0.432 508 A N -0.265 122.525 122.820 -0.049 0.000 1.917 508 A HA -0.301 4.017 4.320 -0.003 0.000 0.219 508 A C 2.222 179.786 177.584 -0.034 0.000 1.182 508 A CA 2.155 54.167 52.037 -0.041 0.000 0.633 508 A CB -0.567 18.416 19.000 -0.028 0.000 0.819 508 A HN 0.515 nan 8.150 nan 0.000 0.448 509 E N -0.464 119.718 120.200 -0.030 0.000 2.017 509 E HA -0.254 4.094 4.350 -0.003 0.000 0.193 509 E C 2.217 178.800 176.600 -0.028 0.000 0.997 509 E CA 1.443 57.830 56.400 -0.022 0.000 0.804 509 E CB -0.221 29.469 29.700 -0.017 0.000 0.757 509 E HN 0.741 nan 8.360 nan 0.000 0.448 510 Q N -0.031 119.745 119.800 -0.040 0.000 2.096 510 Q HA -0.194 4.143 4.340 -0.003 0.000 0.204 510 Q C 2.308 178.257 176.000 -0.086 0.000 0.982 510 Q CA 1.270 57.041 55.803 -0.053 0.000 0.850 510 Q CB -0.128 28.570 28.738 -0.066 0.000 0.901 510 Q HN 0.266 nan 8.270 nan 0.000 0.422 511 L N 0.232 121.398 121.223 -0.096 0.000 2.046 511 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 511 L C 2.158 179.021 176.870 -0.013 0.000 1.077 511 L CA 2.097 56.886 54.840 -0.086 0.000 0.747 511 L CB -0.995 40.996 42.059 -0.113 0.000 0.896 511 L HN 0.224 nan 8.230 nan 0.000 0.432 512 G N -2.268 106.522 108.800 -0.016 0.000 2.418 512 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 512 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 512 G C 1.471 176.358 174.900 -0.023 0.000 1.158 512 G CA 1.228 46.324 45.100 -0.007 0.000 0.771 512 G HN 0.406 nan 8.290 nan 0.000 0.545 513 T N 0.913 115.455 114.554 -0.021 0.000 2.674 513 T HA -0.126 4.222 4.350 -0.003 0.000 0.265 513 T C 2.578 177.259 174.700 -0.031 0.000 1.039 513 T CA 1.443 63.533 62.100 -0.016 0.000 1.150 513 T CB -0.377 68.490 68.868 -0.001 0.000 0.864 513 T HN 0.062 nan 8.240 nan 0.000 0.427 514 V N 1.487 121.383 119.914 -0.030 0.000 2.407 514 V HA -0.169 3.948 4.120 -0.003 0.000 0.248 514 V C 2.503 178.522 176.094 -0.124 0.000 1.055 514 V CA 1.793 64.077 62.300 -0.026 0.000 1.049 514 V CB -0.649 31.166 31.823 -0.014 0.000 0.662 514 V HN 0.549 nan 8.190 nan 0.000 0.455 515 E N -0.102 120.002 120.200 -0.159 0.000 2.038 515 E HA -0.280 4.068 4.350 -0.003 0.000 0.195 515 E C 2.341 178.532 176.600 -0.681 0.000 1.000 515 E CA 1.488 57.603 56.400 -0.474 0.000 0.803 515 E CB -0.061 29.464 29.700 -0.291 0.000 0.750 515 E HN 0.517 nan 8.360 nan 0.000 0.448 516 Q N 0.252 119.870 119.800 -0.303 0.000 2.124 516 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 516 Q C 2.181 178.121 176.000 -0.099 0.000 0.977 516 Q CA 1.201 56.928 55.803 -0.126 0.000 0.850 516 Q CB -0.423 28.315 28.738 0.000 0.000 0.901 516 Q HN 0.101 nan 8.270 nan 0.000 0.429 517 R N 0.971 121.408 120.500 -0.105 0.000 2.096 517 R HA -0.015 4.323 4.340 -0.003 0.000 0.235 517 R C 2.085 178.356 176.300 -0.049 0.000 1.127 517 R CA 1.102 57.177 56.100 -0.041 0.000 0.968 517 R CB -0.608 29.683 30.300 -0.015 0.000 0.861 517 R HN 0.288 nan 8.270 nan 0.000 0.440 518 I N -0.340 120.128 120.570 -0.171 0.000 2.252 518 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 518 I C 1.623 177.759 176.117 0.033 0.000 1.102 518 I CA 1.141 62.360 61.300 -0.134 0.000 1.385 518 I CB -0.390 37.404 38.000 -0.343 0.000 1.064 518 I HN 0.128 nan 8.210 nan 0.000 0.414 519 Y N 0.892 121.196 120.300 0.007 0.000 2.181 519 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 519 Y C 2.589 178.531 175.900 0.071 0.000 1.146 519 Y CA 1.133 59.272 58.100 0.065 0.000 1.164 519 Y CB -1.011 37.448 38.460 -0.001 0.000 0.982 519 Y HN 0.281 nan 8.280 nan 0.000 0.515 520 E N 0.355 120.668 120.200 0.190 0.000 2.077 520 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 520 E C 1.957 178.627 176.600 0.115 0.000 0.989 520 E CA 1.187 57.662 56.400 0.125 0.000 0.800 520 E CB -0.307 29.442 29.700 0.082 0.000 0.746 520 E HN 0.446 nan 8.360 nan 0.000 0.452 521 L N 0.011 121.306 121.223 0.120 0.000 2.291 521 L HA -0.027 4.311 4.340 -0.003 0.000 0.214 521 L C 2.379 179.328 176.870 0.131 0.000 1.120 521 L CA 0.734 55.664 54.840 0.150 0.000 0.799 521 L CB -0.136 42.026 42.059 0.172 0.000 0.925 521 L HN 0.197 nan 8.230 nan 0.000 0.446 522 A N -0.769 122.120 122.820 0.115 0.000 2.132 522 A HA 0.292 4.609 4.320 -0.003 0.000 0.213 522 A C 1.802 179.407 177.584 0.036 0.000 1.154 522 A CA 0.771 52.831 52.037 0.037 0.000 0.753 522 A CB -0.143 18.925 19.000 0.113 0.000 0.826 522 A HN 0.454 nan 8.150 nan 0.000 0.469 523 G N -0.984 107.868 108.800 0.086 0.000 2.143 523 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.249 523 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.249 523 G C -0.021 174.912 174.900 0.056 0.000 0.981 523 G CA 0.882 46.017 45.100 0.059 0.000 0.665 523 G HN 1.554 nan 8.290 nan 0.000 0.528 524 Q N -1.729 118.133 119.800 0.102 0.000 2.874 524 Q HA 0.613 4.951 4.340 -0.003 0.000 0.303 524 Q C -1.439 174.639 176.000 0.130 0.000 0.876 524 Q CA -1.039 54.807 55.803 0.072 0.000 0.765 524 Q CB 0.703 29.456 28.738 0.026 0.000 1.478 524 Q HN 0.247 nan 8.270 nan 0.000 0.434 525 E N 0.517 120.666 120.200 -0.086 0.000 2.248 525 E HA 0.694 5.042 4.350 -0.003 0.000 0.272 525 E C -1.022 175.552 176.600 -0.043 0.000 1.008 525 E CA -0.494 55.600 56.400 -0.509 0.000 0.856 525 E CB 1.185 30.421 29.700 -0.773 0.000 1.120 525 E HN 0.453 nan 8.360 nan 0.000 0.397 526 F N -0.849 118.919 119.950 -0.304 0.000 2.807 526 F HA 0.302 4.827 4.527 -0.003 0.000 0.316 526 F C -1.168 174.660 175.800 0.046 0.000 1.162 526 F CA -1.420 56.537 58.000 -0.072 0.000 0.910 526 F CB 0.582 39.574 39.000 -0.013 0.000 1.314 526 F HN 0.142 nan 8.300 nan 0.000 0.454 527 N N 2.022 120.759 118.700 0.061 0.000 2.415 527 N HA 0.268 5.006 4.740 -0.003 0.000 0.250 527 N C 0.841 176.328 175.510 -0.038 0.000 1.127 527 N CA -0.051 52.990 53.050 -0.015 0.000 0.945 527 N CB 0.353 38.879 38.487 0.066 0.000 1.196 527 N HN 0.781 nan 8.380 nan 0.000 0.499 528 I N 1.876 122.250 120.570 -0.326 0.000 2.454 528 I HA -0.226 3.942 4.170 -0.003 0.000 0.254 528 I C 1.265 177.398 176.117 0.028 0.000 1.156 528 I CA 0.672 61.797 61.300 -0.291 0.000 1.433 528 I CB -0.095 37.435 38.000 -0.782 0.000 1.082 528 I HN 0.409 nan 8.210 nan 0.000 0.432 529 N N 0.550 119.303 118.700 0.089 0.000 2.521 529 N HA -0.028 4.710 4.740 -0.003 0.000 0.188 529 N C 0.531 176.114 175.510 0.121 0.000 1.146 529 N CA 0.343 53.482 53.050 0.149 0.000 0.893 529 N CB 0.163 38.739 38.487 0.148 0.000 0.975 529 N HN 0.091 nan 8.380 nan 0.000 0.451 530 S N 1.871 117.649 115.700 0.129 0.000 2.474 530 S HA 0.275 4.743 4.470 -0.003 0.000 0.320 530 S C -1.525 173.168 174.600 0.155 0.000 1.067 530 S CA -1.697 56.581 58.200 0.130 0.000 1.127 530 S CB 1.108 64.387 63.200 0.132 0.000 0.971 530 S HN 0.012 nan 8.310 nan 0.000 0.472 531 P HA -0.139 nan 4.420 nan 0.000 0.221 531 P C 1.005 178.410 177.300 0.176 0.000 1.145 531 P CA 0.870 64.066 63.100 0.159 0.000 0.795 531 P CB 0.269 32.051 31.700 0.136 0.000 0.775 532 K N 0.214 120.699 120.400 0.143 0.000 2.044 532 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 532 K C 2.392 179.081 176.600 0.148 0.000 1.049 532 K CA 0.949 57.317 56.287 0.135 0.000 0.945 532 K CB -0.129 32.423 32.500 0.086 0.000 0.724 532 K HN 0.021 nan 8.250 nan 0.000 0.440 533 Q N 0.380 120.267 119.800 0.145 0.000 2.119 533 Q HA -0.142 4.196 4.340 -0.003 0.000 0.201 533 Q C 2.096 178.154 176.000 0.096 0.000 0.972 533 Q CA 1.027 56.914 55.803 0.140 0.000 0.847 533 Q CB -0.041 28.831 28.738 0.222 0.000 0.903 533 Q HN 0.221 nan 8.270 nan 0.000 0.433 534 L N 0.456 121.790 121.223 0.184 0.000 2.093 534 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 534 L C 2.056 178.913 176.870 -0.022 0.000 1.085 534 L CA 2.119 57.036 54.840 0.128 0.000 0.755 534 L CB -0.931 41.258 42.059 0.216 0.000 0.904 534 L HN 0.154 nan 8.230 nan 0.000 0.435 535 G N -1.151 107.740 108.800 0.151 0.000 2.422 535 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.218 535 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.218 535 G C 1.525 176.506 174.900 0.135 0.000 1.146 535 G CA 1.026 46.321 45.100 0.324 0.000 0.769 535 G HN 0.330 nan 8.290 nan 0.000 0.547 536 V N 1.501 121.482 119.914 0.112 0.000 2.295 536 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 536 V C 2.805 178.790 176.094 -0.183 0.000 1.049 536 V CA 1.159 63.475 62.300 0.026 0.000 1.024 536 V CB -0.334 31.498 31.823 0.016 0.000 0.648 536 V HN 0.269 nan 8.190 nan 0.000 0.447 537 I N -0.303 120.064 120.570 -0.339 0.000 2.127 537 I HA -0.233 3.935 4.170 -0.003 0.000 0.241 537 I C 2.384 178.225 176.117 -0.461 0.000 1.075 537 I CA 1.916 62.926 61.300 -0.484 0.000 1.334 537 I CB -1.069 36.413 38.000 -0.863 0.000 1.040 537 I HN 0.271 nan 8.210 nan 0.000 0.405 538 L N -0.458 120.423 121.223 -0.570 0.000 1.988 538 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 538 L C 2.402 178.778 176.870 -0.823 0.000 1.071 538 L CA 1.553 55.916 54.840 -0.796 0.000 0.744 538 L CB -0.691 40.651 42.059 -1.195 0.000 0.893 538 L HN 0.098 nan 8.230 nan 0.000 0.433 539 F N -0.876 118.845 119.950 -0.381 0.000 2.789 539 F HA 0.065 4.590 4.527 -0.003 0.000 0.300 539 F C 2.125 177.709 175.800 -0.361 0.000 1.132 539 F CA 0.232 57.943 58.000 -0.481 0.000 1.404 539 F CB -0.192 38.230 39.000 -0.965 0.000 1.114 539 F HN 0.073 nan 8.300 nan 0.000 0.584 540 E N 0.000 120.098 120.200 -0.169 0.000 2.476 540 E HA 0.007 4.355 4.350 -0.003 0.000 0.193 540 E C 1.861 178.399 176.600 -0.103 0.000 0.966 540 E CA -0.027 56.322 56.400 -0.084 0.000 1.114 540 E CB 0.080 29.768 29.700 -0.020 0.000 1.151 540 E HN 0.103 nan 8.360 nan 0.000 0.487 541 K N 1.133 121.446 120.400 -0.145 0.000 2.057 541 K HA -0.027 4.291 4.320 -0.003 0.000 0.206 541 K C 1.806 178.324 176.600 -0.138 0.000 1.050 541 K CA 0.965 57.171 56.287 -0.135 0.000 0.935 541 K CB 0.128 32.527 32.500 -0.168 0.000 0.715 541 K HN 0.055 nan 8.250 nan 0.000 0.439 542 L N 0.603 121.705 121.223 -0.202 0.000 2.592 542 L HA 0.077 4.415 4.340 -0.003 0.000 0.227 542 L C 0.150 176.944 176.870 -0.128 0.000 1.127 542 L CA -0.037 54.690 54.840 -0.189 0.000 0.884 542 L CB 0.224 42.068 42.059 -0.357 0.000 1.065 542 L HN 0.268 nan 8.230 nan 0.000 0.457 543 Q N 0.254 119.979 119.800 -0.125 0.000 2.480 543 Q HA -0.193 4.145 4.340 -0.003 0.000 0.265 543 Q C -0.025 175.916 176.000 -0.098 0.000 1.072 543 Q CA 0.881 56.633 55.803 -0.085 0.000 1.018 543 Q CB -2.071 26.638 28.738 -0.049 0.000 1.433 543 Q HN 0.486 nan 8.270 nan 0.000 0.513 544 L N 2.023 123.162 121.223 -0.139 0.000 2.461 544 L HA 0.188 4.526 4.340 -0.003 0.000 0.272 544 L C -1.236 175.627 176.870 -0.012 0.000 1.197 544 L CA -1.356 53.402 54.840 -0.137 0.000 0.836 544 L CB -0.119 41.818 42.059 -0.205 0.000 1.105 544 L HN -0.088 nan 8.230 nan 0.000 0.477 545 P HA 0.027 nan 4.420 nan 0.000 0.271 545 P C -0.713 176.595 177.300 0.013 0.000 1.216 545 P CA -0.214 62.828 63.100 -0.097 0.000 0.776 545 P CB 1.004 32.564 31.700 -0.233 0.000 0.881 546 V N 5.144 124.994 119.914 -0.107 0.000 2.320 546 V HA 0.086 4.204 4.120 -0.003 0.000 0.265 546 V C 1.611 177.616 176.094 -0.148 0.000 1.048 546 V CA 0.055 62.175 62.300 -0.300 0.000 0.865 546 V CB 0.214 31.839 31.823 -0.330 0.000 1.043 546 V HN 0.479 nan 8.190 nan 0.000 0.474 547 L N 2.994 124.158 121.223 -0.098 0.000 2.354 547 L HA 0.329 4.667 4.340 -0.003 0.000 0.212 547 L C 0.984 177.835 176.870 -0.031 0.000 1.091 547 L CA 0.600 55.421 54.840 -0.031 0.000 0.828 547 L CB 0.123 42.195 42.059 0.022 0.000 0.973 547 L HN 0.475 nan 8.230 nan 0.000 0.461 548 K N 0.469 120.833 120.400 -0.061 0.000 2.501 548 K HA 0.404 4.722 4.320 -0.003 0.000 0.252 548 K C -1.163 175.399 176.600 -0.064 0.000 0.934 548 K CA -0.664 55.602 56.287 -0.034 0.000 0.797 548 K CB 2.307 34.809 32.500 0.004 0.000 1.270 548 K HN -0.343 nan 8.250 nan 0.000 0.431 549 K N 1.251 121.628 120.400 -0.038 0.000 2.156 549 K HA 0.409 4.727 4.320 -0.003 0.000 0.250 549 K C -0.231 176.359 176.600 -0.018 0.000 0.955 549 K CA -0.397 55.866 56.287 -0.041 0.000 0.855 549 K CB 1.556 34.030 32.500 -0.043 0.000 1.101 549 K HN 0.753 nan 8.250 nan 0.000 0.434 550 T N -1.028 113.515 114.554 -0.019 0.000 2.990 550 T HA 0.258 4.606 4.350 -0.003 0.000 0.296 550 T C 0.959 175.649 174.700 -0.015 0.000 1.189 550 T CA -0.332 61.766 62.100 -0.003 0.000 0.938 550 T CB 0.177 69.052 68.868 0.011 0.000 1.994 550 T HN 0.388 nan 8.240 nan 0.000 0.584 551 K N -0.273 120.122 120.400 -0.010 0.000 2.211 551 K HA 0.061 4.379 4.320 -0.003 0.000 0.201 551 K C 1.732 178.315 176.600 -0.028 0.000 1.052 551 K CA 1.135 57.414 56.287 -0.013 0.000 0.973 551 K CB -0.280 32.220 32.500 -0.001 0.000 0.766 551 K HN 0.678 nan 8.250 nan 0.000 0.466 552 T N -0.678 113.856 114.554 -0.034 0.000 3.091 552 T HA 0.366 4.714 4.350 -0.003 0.000 0.277 552 T C 0.095 174.735 174.700 -0.099 0.000 0.996 552 T CA 0.375 62.444 62.100 -0.052 0.000 0.897 552 T CB 0.280 69.131 68.868 -0.030 0.000 1.109 552 T HN 0.411 nan 8.240 nan 0.000 0.534 553 G N 0.046 108.772 108.800 -0.123 0.000 2.392 553 G HA2 0.358 4.316 3.960 -0.003 0.000 0.260 553 G HA3 0.358 4.316 3.960 -0.003 0.000 0.260 553 G C -1.863 172.915 174.900 -0.204 0.000 1.226 553 G CA -0.880 44.071 45.100 -0.250 0.000 0.913 553 G HN 0.231 nan 8.290 nan 0.000 0.483 554 Y N 0.841 121.112 120.300 -0.049 0.000 2.319 554 Y HA 0.545 5.093 4.550 -0.003 0.000 0.328 554 Y C 1.175 177.049 175.900 -0.043 0.000 1.133 554 Y CA 0.089 58.088 58.100 -0.167 0.000 1.265 554 Y CB 1.579 39.895 38.460 -0.240 0.000 1.218 554 Y HN 0.401 nan 8.280 nan 0.000 0.508 555 S N 1.189 116.930 115.700 0.068 0.000 2.565 555 S HA 0.229 4.697 4.470 -0.003 0.000 0.274 555 S C 0.608 175.345 174.600 0.228 0.000 1.309 555 S CA -0.134 58.134 58.200 0.113 0.000 1.043 555 S CB 0.322 63.556 63.200 0.056 0.000 0.939 555 S HN 0.839 nan 8.310 nan 0.000 0.504 556 T N 0.317 115.005 114.554 0.223 0.000 3.337 556 T HA 0.296 4.644 4.350 -0.003 0.000 0.299 556 T C 0.383 175.181 174.700 0.163 0.000 0.998 556 T CA -0.077 62.169 62.100 0.243 0.000 0.948 556 T CB -0.653 68.359 68.868 0.239 0.000 1.170 556 T HN 0.665 nan 8.240 nan 0.000 0.508 557 S N 0.735 116.513 115.700 0.131 0.000 2.576 557 S HA 0.571 5.039 4.470 -0.003 0.000 0.272 557 S C 1.921 176.578 174.600 0.096 0.000 1.352 557 S CA -0.195 58.064 58.200 0.099 0.000 1.021 557 S CB 0.847 64.093 63.200 0.076 0.000 0.887 557 S HN 0.573 nan 8.310 nan 0.000 0.542 558 A N 1.836 124.704 122.820 0.080 0.000 1.948 558 A HA -0.202 4.115 4.320 -0.003 0.000 0.220 558 A C 1.762 179.386 177.584 0.066 0.000 1.177 558 A CA 2.152 54.233 52.037 0.073 0.000 0.636 558 A CB -1.600 17.437 19.000 0.060 0.000 0.815 558 A HN 1.067 nan 8.150 nan 0.000 0.449 559 D N -0.592 119.842 120.400 0.056 0.000 2.117 559 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 559 D C 1.500 177.838 176.300 0.064 0.000 0.987 559 D CA 1.468 55.497 54.000 0.047 0.000 0.829 559 D CB -0.553 40.267 40.800 0.032 0.000 0.961 559 D HN 0.196 nan 8.370 nan 0.000 0.460 560 V N 0.581 120.544 119.914 0.082 0.000 2.307 560 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 560 V C 2.649 178.820 176.094 0.129 0.000 1.045 560 V CA 1.319 63.684 62.300 0.107 0.000 1.024 560 V CB -0.647 31.254 31.823 0.130 0.000 0.651 560 V HN 0.302 nan 8.190 nan 0.000 0.449 561 L N -0.268 121.031 121.223 0.125 0.000 2.042 561 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 561 L C 2.578 179.509 176.870 0.101 0.000 1.076 561 L CA 1.773 56.682 54.840 0.116 0.000 0.749 561 L CB -0.772 41.347 42.059 0.100 0.000 0.893 561 L HN 0.414 nan 8.230 nan 0.000 0.432 562 E N 0.385 120.635 120.200 0.083 0.000 2.097 562 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 562 E C 2.147 178.792 176.600 0.075 0.000 1.000 562 E CA 1.323 57.762 56.400 0.066 0.000 0.804 562 E CB -0.048 29.681 29.700 0.048 0.000 0.740 562 E HN 0.491 nan 8.360 nan 0.000 0.454 563 K N 0.298 120.756 120.400 0.095 0.000 2.217 563 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 563 K C 2.009 178.726 176.600 0.194 0.000 1.051 563 K CA 0.703 57.061 56.287 0.119 0.000 0.952 563 K CB 0.057 32.629 32.500 0.119 0.000 0.736 563 K HN 0.149 nan 8.250 nan 0.000 0.453 564 L N 0.187 121.536 121.223 0.210 0.000 2.446 564 L HA 0.069 4.407 4.340 -0.003 0.000 0.219 564 L C 2.432 179.459 176.870 0.261 0.000 1.116 564 L CA 0.091 55.119 54.840 0.313 0.000 0.844 564 L CB -0.454 41.729 42.059 0.207 0.000 0.970 564 L HN 0.102 nan 8.230 nan 0.000 0.457 565 A N 1.481 124.383 122.820 0.138 0.000 1.903 565 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 565 A C 0.007 177.614 177.584 0.038 0.000 1.191 565 A CA 1.981 54.068 52.037 0.083 0.000 0.638 565 A CB -1.828 17.200 19.000 0.046 0.000 0.823 565 A HN 0.282 nan 8.150 nan 0.000 0.451 566 P HA -0.139 nan 4.420 nan 0.000 0.221 566 P C 0.665 177.823 177.300 -0.236 0.000 1.145 566 P CA 1.112 64.094 63.100 -0.197 0.000 0.795 566 P CB -0.162 31.333 31.700 -0.341 0.000 0.775 567 Y N -3.296 117.027 120.300 0.038 0.000 2.365 567 Y HA 0.052 4.600 4.550 -0.003 0.000 0.293 567 Y C 1.489 177.435 175.900 0.077 0.000 1.119 567 Y CA 0.806 58.934 58.100 0.048 0.000 1.203 567 Y CB 0.074 38.570 38.460 0.061 0.000 1.026 567 Y HN 0.015 nan 8.280 nan 0.000 0.549 568 H N -0.585 118.557 119.070 0.120 0.000 3.029 568 H HA 0.114 4.668 4.556 -0.003 0.000 0.358 568 H C 0.115 175.461 175.328 0.030 0.000 1.129 568 H CA -0.550 55.532 56.048 0.057 0.000 1.230 568 H CB 1.844 31.629 29.762 0.037 0.000 1.827 568 H HN 0.181 nan 8.280 nan 0.000 0.530 569 E N 3.840 124.064 120.200 0.041 0.000 2.265 569 E HA -0.103 4.245 4.350 -0.003 0.000 0.196 569 E C 1.716 178.428 176.600 0.187 0.000 0.996 569 E CA 0.689 57.138 56.400 0.083 0.000 0.832 569 E CB 0.276 29.971 29.700 -0.008 0.000 0.756 569 E HN 0.624 nan 8.360 nan 0.000 0.491 570 I N 0.061 120.862 120.570 0.386 0.000 2.493 570 I HA -0.233 3.935 4.170 -0.003 0.000 0.254 570 I C 1.829 178.003 176.117 0.095 0.000 1.160 570 I CA 0.568 61.973 61.300 0.176 0.000 1.445 570 I CB 0.145 38.163 38.000 0.030 0.000 1.086 570 I HN 0.040 nan 8.210 nan 0.000 0.433 571 V N 2.225 122.200 119.914 0.103 0.000 2.261 571 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 571 V C 2.465 178.606 176.094 0.079 0.000 1.047 571 V CA 2.381 64.725 62.300 0.072 0.000 1.015 571 V CB -1.077 30.797 31.823 0.085 0.000 0.642 571 V HN 0.618 nan 8.190 nan 0.000 0.446 572 E N 0.419 120.664 120.200 0.076 0.000 2.160 572 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 572 E C 1.849 178.506 176.600 0.094 0.000 0.991 572 E CA 1.694 58.133 56.400 0.064 0.000 0.810 572 E CB -0.499 29.221 29.700 0.033 0.000 0.742 572 E HN 0.624 nan 8.360 nan 0.000 0.466 573 N N 0.919 119.679 118.700 0.100 0.000 2.188 573 N HA -0.058 4.680 4.740 -0.003 0.000 0.184 573 N C 2.048 177.642 175.510 0.140 0.000 1.018 573 N CA 1.142 54.267 53.050 0.126 0.000 0.858 573 N CB -0.078 38.455 38.487 0.077 0.000 0.989 573 N HN 0.300 nan 8.380 nan 0.000 0.426 574 I N 1.217 121.849 120.570 0.103 0.000 2.315 574 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 574 I C 2.147 178.368 176.117 0.173 0.000 1.117 574 I CA 0.753 62.122 61.300 0.114 0.000 1.404 574 I CB -0.152 37.896 38.000 0.079 0.000 1.071 574 I HN 0.051 nan 8.210 nan 0.000 0.419 575 L N -0.322 120.989 121.223 0.146 0.000 2.083 575 L HA -0.263 4.075 4.340 -0.003 0.000 0.209 575 L C 2.663 179.642 176.870 0.182 0.000 1.083 575 L CA 1.464 56.387 54.840 0.139 0.000 0.752 575 L CB -0.777 41.343 42.059 0.101 0.000 0.899 575 L HN 0.375 nan 8.230 nan 0.000 0.433 576 H N -1.367 117.745 119.070 0.071 0.000 2.357 576 H HA -0.252 4.302 4.556 -0.003 0.000 0.301 576 H C 2.312 177.676 175.328 0.061 0.000 1.082 576 H CA 1.662 57.741 56.048 0.052 0.000 1.342 576 H CB 0.132 29.921 29.762 0.045 0.000 1.389 576 H HN 0.286 nan 8.280 nan 0.000 0.511 577 Y N 1.604 121.897 120.300 -0.012 0.000 2.165 577 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 577 Y C 2.570 178.439 175.900 -0.052 0.000 1.155 577 Y CA 1.393 59.432 58.100 -0.103 0.000 1.164 577 Y CB -0.132 38.272 38.460 -0.095 0.000 0.978 577 Y HN 0.051 nan 8.280 nan 0.000 0.513 578 R N 0.382 120.940 120.500 0.096 0.000 2.091 578 R HA -0.225 4.113 4.340 -0.003 0.000 0.238 578 R C 2.313 178.593 176.300 -0.033 0.000 1.136 578 R CA 1.853 57.974 56.100 0.035 0.000 0.959 578 R CB -0.801 29.565 30.300 0.111 0.000 0.856 578 R HN 0.590 nan 8.270 nan 0.000 0.437 579 Q N 0.680 120.482 119.800 0.005 0.000 1.990 579 Q HA -0.099 4.239 4.340 -0.003 0.000 0.200 579 Q C 2.246 178.216 176.000 -0.050 0.000 0.980 579 Q CA 1.256 57.066 55.803 0.012 0.000 0.832 579 Q CB -0.068 28.717 28.738 0.078 0.000 0.897 579 Q HN 0.278 nan 8.270 nan 0.000 0.427 580 L N 0.064 121.210 121.223 -0.129 0.000 2.083 580 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 580 L C 2.508 179.249 176.870 -0.214 0.000 1.083 580 L CA 1.111 55.843 54.840 -0.180 0.000 0.752 580 L CB -0.875 41.014 42.059 -0.283 0.000 0.899 580 L HN 0.458 nan 8.230 nan 0.000 0.433 581 G N 0.143 108.731 108.800 -0.353 0.000 2.408 581 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.217 581 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.217 581 G C 1.681 176.483 174.900 -0.162 0.000 1.150 581 G CA 0.785 45.665 45.100 -0.366 0.000 0.776 581 G HN 0.201 nan 8.290 nan 0.000 0.542 582 K N 0.402 120.750 120.400 -0.087 0.000 2.057 582 K HA 0.108 4.426 4.320 -0.003 0.000 0.206 582 K C 2.428 179.089 176.600 0.102 0.000 1.050 582 K CA 0.833 57.128 56.287 0.014 0.000 0.935 582 K CB -0.478 32.063 32.500 0.068 0.000 0.715 582 K HN 0.346 nan 8.250 nan 0.000 0.439 583 L N 0.189 121.477 121.223 0.110 0.000 2.027 583 L HA -0.168 4.170 4.340 -0.003 0.000 0.206 583 L C 2.662 179.601 176.870 0.116 0.000 1.074 583 L CA 1.414 56.372 54.840 0.197 0.000 0.745 583 L CB -0.577 41.524 42.059 0.070 0.000 0.898 583 L HN 0.287 nan 8.230 nan 0.000 0.433 584 Q N 0.224 120.028 119.800 0.006 0.000 1.993 584 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 584 Q C 2.320 178.303 176.000 -0.030 0.000 0.984 584 Q CA 2.460 58.248 55.803 -0.025 0.000 0.837 584 Q CB -0.189 28.505 28.738 -0.074 0.000 0.902 584 Q HN 0.324 nan 8.270 nan 0.000 0.423 585 S N -0.842 114.826 115.700 -0.052 0.000 2.368 585 S HA -0.081 4.387 4.470 -0.003 0.000 0.224 585 S C 1.909 176.449 174.600 -0.100 0.000 1.029 585 S CA 1.522 59.683 58.200 -0.065 0.000 0.988 585 S CB -0.381 62.780 63.200 -0.065 0.000 0.838 585 S HN 0.503 nan 8.310 nan 0.000 0.462 586 T N 0.227 114.686 114.554 -0.159 0.000 2.939 586 T HA 0.121 4.469 4.350 -0.003 0.000 0.254 586 T C 1.175 175.575 174.700 -0.500 0.000 1.041 586 T CA 0.766 62.642 62.100 -0.375 0.000 1.142 586 T CB -0.204 68.314 68.868 -0.584 0.000 0.874 586 T HN 0.454 nan 8.240 nan 0.000 0.452 587 Y N -0.135 120.174 120.300 0.015 0.000 2.507 587 Y HA 0.331 4.879 4.550 -0.003 0.000 0.263 587 Y C 1.925 177.835 175.900 0.017 0.000 1.093 587 Y CA -0.249 57.874 58.100 0.037 0.000 1.285 587 Y CB 0.255 38.744 38.460 0.047 0.000 1.115 587 Y HN 0.108 nan 8.280 nan 0.000 0.533 588 I N -0.021 120.606 120.570 0.095 0.000 2.726 588 I HA -0.051 4.117 4.170 -0.003 0.000 0.243 588 I C 1.879 177.997 176.117 0.002 0.000 1.082 588 I CA 1.049 62.372 61.300 0.039 0.000 1.447 588 I CB -1.023 36.987 38.000 0.016 0.000 1.250 588 I HN 0.196 nan 8.210 nan 0.000 0.453 589 E N 1.208 121.400 120.200 -0.015 0.000 2.047 589 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 589 E C 2.220 178.801 176.600 -0.032 0.000 0.987 589 E CA 1.225 57.610 56.400 -0.026 0.000 0.799 589 E CB -0.382 29.299 29.700 -0.031 0.000 0.752 589 E HN 0.519 nan 8.360 nan 0.000 0.449 590 G N 1.760 110.529 108.800 -0.052 0.000 2.446 590 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 590 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 590 G C 1.565 176.446 174.900 -0.032 0.000 1.168 590 G CA 0.593 45.656 45.100 -0.063 0.000 0.771 590 G HN 0.086 nan 8.290 nan 0.000 0.551 591 L N 0.496 121.716 121.223 -0.006 0.000 2.027 591 L HA 0.144 4.481 4.340 -0.003 0.000 0.206 591 L C 2.792 179.663 176.870 0.002 0.000 1.074 591 L CA 1.225 56.085 54.840 0.033 0.000 0.745 591 L CB -0.594 41.514 42.059 0.083 0.000 0.898 591 L HN 0.207 nan 8.230 nan 0.000 0.433 592 L N -0.837 120.377 121.223 -0.014 0.000 2.187 592 L HA -0.260 4.078 4.340 -0.003 0.000 0.213 592 L C 2.440 179.299 176.870 -0.018 0.000 1.100 592 L CA 1.229 56.055 54.840 -0.023 0.000 0.765 592 L CB -0.539 41.504 42.059 -0.026 0.000 0.904 592 L HN 0.279 nan 8.230 nan 0.000 0.437 593 K N -0.308 120.082 120.400 -0.017 0.000 2.211 593 K HA -0.093 4.225 4.320 -0.003 0.000 0.203 593 K C 1.623 178.215 176.600 -0.013 0.000 1.050 593 K CA 1.382 57.658 56.287 -0.017 0.000 0.945 593 K CB 0.062 32.549 32.500 -0.020 0.000 0.732 593 K HN 0.362 nan 8.250 nan 0.000 0.451 594 V N -2.339 117.572 119.914 -0.006 0.000 3.578 594 V HA 0.161 4.279 4.120 -0.003 0.000 0.290 594 V C 0.511 176.611 176.094 0.011 0.000 1.376 594 V CA -0.522 61.778 62.300 0.001 0.000 1.083 594 V CB 0.179 32.006 31.823 0.006 0.000 0.911 594 V HN -0.214 nan 8.190 nan 0.000 0.433 595 V N 3.244 123.160 119.914 0.003 0.000 2.555 595 V HA 0.291 4.409 4.120 -0.003 0.000 0.286 595 V C 0.825 176.928 176.094 0.016 0.000 1.044 595 V CA -0.363 61.940 62.300 0.004 0.000 1.026 595 V CB 0.624 32.435 31.823 -0.021 0.000 0.981 595 V HN 0.495 nan 8.190 nan 0.000 0.480 596 R N 7.566 128.096 120.500 0.049 0.000 2.404 596 R HA 0.124 4.462 4.340 -0.003 0.000 0.315 596 R C -1.394 174.925 176.300 0.032 0.000 1.032 596 R CA -1.435 54.698 56.100 0.054 0.000 0.992 596 R CB 0.524 30.901 30.300 0.129 0.000 0.959 596 R HN 0.531 nan 8.270 nan 0.000 0.428 597 P HA -0.212 nan 4.420 nan 0.000 0.218 597 P C 0.515 177.822 177.300 0.011 0.000 1.148 597 P CA 1.374 64.477 63.100 0.005 0.000 0.822 597 P CB 0.256 31.955 31.700 -0.001 0.000 0.784 598 D N 0.111 120.526 120.400 0.024 0.000 2.110 598 D HA -0.111 4.527 4.640 -0.003 0.000 0.202 598 D C 1.710 178.027 176.300 0.028 0.000 0.975 598 D CA 2.166 56.182 54.000 0.028 0.000 0.839 598 D CB -1.442 39.383 40.800 0.042 0.000 0.996 598 D HN 0.244 nan 8.370 nan 0.000 0.464 599 T N -3.114 111.469 114.554 0.049 0.000 3.057 599 T HA 0.094 4.442 4.350 -0.003 0.000 0.254 599 T C 0.776 175.481 174.700 0.009 0.000 1.094 599 T CA -0.119 62.002 62.100 0.034 0.000 1.088 599 T CB 0.041 68.953 68.868 0.074 0.000 0.934 599 T HN -0.070 nan 8.240 nan 0.000 0.497 600 K N 0.690 121.098 120.400 0.013 0.000 3.129 600 K HA -0.108 4.210 4.320 -0.003 0.000 0.273 600 K C -0.515 176.066 176.600 -0.030 0.000 1.123 600 K CA 0.730 57.008 56.287 -0.014 0.000 0.800 600 K CB -1.892 30.591 32.500 -0.029 0.000 1.238 600 K HN 0.593 nan 8.250 nan 0.000 0.492 601 K N 0.129 120.520 120.400 -0.014 0.000 2.208 601 K HA 0.562 4.880 4.320 -0.003 0.000 0.247 601 K C 0.183 176.723 176.600 -0.100 0.000 0.953 601 K CA -0.883 55.343 56.287 -0.102 0.000 0.837 601 K CB 2.161 34.536 32.500 -0.208 0.000 1.131 601 K HN 0.014 nan 8.250 nan 0.000 0.431 602 V N -0.720 119.097 119.914 -0.161 0.000 2.435 602 V HA 0.403 4.521 4.120 -0.003 0.000 0.290 602 V C -0.529 175.400 176.094 -0.274 0.000 1.030 602 V CA -0.668 61.581 62.300 -0.085 0.000 0.881 602 V CB 1.322 33.172 31.823 0.045 0.000 0.983 602 V HN 0.713 nan 8.190 nan 0.000 0.445 603 H N 2.607 121.607 119.070 -0.118 0.000 2.725 603 H HA 0.373 4.927 4.556 -0.003 0.000 0.283 603 H C 0.269 175.488 175.328 -0.181 0.000 1.110 603 H CA -0.178 55.711 56.048 -0.265 0.000 1.289 603 H CB 1.690 31.045 29.762 -0.678 0.000 1.400 603 H HN 0.864 nan 8.280 nan 0.000 0.493 604 T N 2.691 117.222 114.554 -0.040 0.000 2.766 604 T HA 0.370 4.718 4.350 -0.003 0.000 0.295 604 T C 0.520 175.210 174.700 -0.017 0.000 1.024 604 T CA -0.328 61.704 62.100 -0.113 0.000 1.018 604 T CB 0.350 68.996 68.868 -0.369 0.000 1.002 604 T HN 0.423 nan 8.240 nan 0.000 0.532 605 I N 2.679 123.164 120.570 -0.141 0.000 2.439 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.285 605 I C -0.961 175.076 176.117 -0.133 0.000 1.021 605 I CA -0.702 60.561 61.300 -0.061 0.000 1.091 605 I CB 1.452 39.351 38.000 -0.168 0.000 1.242 605 I HN 0.564 nan 8.210 nan 0.000 0.439 606 F N 4.925 124.949 119.950 0.124 0.000 2.413 606 F HA 0.214 4.739 4.527 -0.004 0.000 0.359 606 F C 0.967 176.804 175.800 0.061 0.000 1.122 606 F CA -0.332 57.718 58.000 0.084 0.000 1.160 606 F CB 0.406 39.452 39.000 0.077 0.000 1.146 606 F HN 0.444 nan 8.300 nan 0.000 0.514 607 N N 3.974 122.784 118.700 0.184 0.000 2.405 607 N HA -0.026 4.712 4.740 -0.003 0.000 0.260 607 N C 0.574 176.107 175.510 0.038 0.000 1.152 607 N CA 0.283 53.384 53.050 0.085 0.000 0.948 607 N CB 0.859 39.376 38.487 0.049 0.000 1.111 607 N HN 0.757 nan 8.380 nan 0.000 0.485 608 Q N 2.772 122.549 119.800 -0.039 0.000 2.360 608 Q HA 0.181 4.519 4.340 -0.003 0.000 0.202 608 Q C -0.312 175.393 176.000 -0.492 0.000 0.915 608 Q CA 0.144 55.867 55.803 -0.134 0.000 0.943 608 Q CB 0.351 29.040 28.738 -0.082 0.000 1.064 608 Q HN 0.623 nan 8.270 nan 0.000 0.511 609 A N 0.604 123.060 122.820 -0.606 0.000 3.129 609 A HA 0.330 4.648 4.320 -0.003 0.000 0.282 609 A C -0.038 177.142 177.584 -0.674 0.000 0.948 609 A CA -0.375 50.917 52.037 -1.242 0.000 1.027 609 A CB 0.151 18.763 19.000 -0.646 0.000 1.123 609 A HN 0.449 nan 8.150 nan 0.000 0.485 610 L N -0.461 120.533 121.223 -0.381 0.000 2.691 610 L HA 0.254 4.592 4.340 -0.003 0.000 0.185 610 L C 1.308 178.300 176.870 0.204 0.000 1.081 610 L CA 1.014 55.861 54.840 0.012 0.000 0.865 610 L CB 0.395 42.468 42.059 0.024 0.000 1.370 610 L HN 0.433 nan 8.230 nan 0.000 0.488 611 T N -1.352 113.328 114.554 0.210 0.000 2.940 611 T HA -0.009 4.339 4.350 -0.003 0.000 0.309 611 T C 0.799 175.660 174.700 0.268 0.000 1.056 611 T CA -0.334 61.897 62.100 0.219 0.000 1.137 611 T CB 0.882 69.856 68.868 0.176 0.000 0.976 611 T HN 0.265 nan 8.240 nan 0.000 0.547 612 Q N 1.817 121.707 119.800 0.150 0.000 2.436 612 Q HA -0.001 4.337 4.340 -0.003 0.000 0.209 612 Q C 2.236 178.258 176.000 0.037 0.000 0.965 612 Q CA 1.565 57.417 55.803 0.082 0.000 0.910 612 Q CB -0.394 28.370 28.738 0.044 0.000 0.980 612 Q HN 1.042 nan 8.270 nan 0.000 0.491 613 T N -5.004 109.590 114.554 0.067 0.000 3.022 613 T HA 0.391 4.739 4.350 -0.003 0.000 0.250 613 T C 1.300 176.035 174.700 0.057 0.000 1.060 613 T CA 0.643 62.770 62.100 0.045 0.000 1.013 613 T CB 0.732 69.627 68.868 0.046 0.000 0.982 613 T HN 0.304 nan 8.240 nan 0.000 0.508 614 G N 1.435 110.312 108.800 0.129 0.000 2.184 614 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.206 614 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.206 614 G C 0.248 175.264 174.900 0.194 0.000 0.995 614 G CA -0.343 44.860 45.100 0.172 0.000 0.651 614 G HN 0.618 nan 8.290 nan 0.000 0.511 615 R N -0.323 120.280 120.500 0.172 0.000 2.726 615 R HA 0.653 4.991 4.340 -0.003 0.000 0.272 615 R C 0.756 177.180 176.300 0.206 0.000 1.097 615 R CA -0.172 56.038 56.100 0.183 0.000 1.198 615 R CB 0.348 30.735 30.300 0.144 0.000 1.114 615 R HN 0.264 nan 8.270 nan 0.000 0.550 616 L N -0.094 121.271 121.223 0.236 0.000 2.400 616 L HA 0.407 4.745 4.340 -0.003 0.000 0.264 616 L C 0.326 177.372 176.870 0.294 0.000 1.061 616 L CA -0.498 54.473 54.840 0.218 0.000 0.799 616 L CB 1.577 43.752 42.059 0.194 0.000 1.240 616 L HN 0.726 nan 8.230 nan 0.000 0.461 617 S N -0.820 115.039 115.700 0.265 0.000 2.632 617 S HA 0.693 5.161 4.470 -0.003 0.000 0.289 617 S C -0.848 173.884 174.600 0.220 0.000 1.115 617 S CA -0.719 57.626 58.200 0.241 0.000 0.889 617 S CB 1.979 65.273 63.200 0.158 0.000 1.116 617 S HN 0.517 nan 8.310 nan 0.000 0.486 618 S N 0.746 116.523 115.700 0.128 0.000 2.538 618 S HA 0.823 5.291 4.470 -0.003 0.000 0.288 618 S C -0.742 173.832 174.600 -0.042 0.000 1.108 618 S CA -0.212 57.962 58.200 -0.044 0.000 0.971 618 S CB 1.148 64.293 63.200 -0.091 0.000 1.041 618 S HN 1.365 nan 8.310 nan 0.000 0.483 619 T N 0.545 115.042 114.554 -0.094 0.000 2.896 619 T HA 0.604 4.952 4.350 -0.003 0.000 0.297 619 T C -0.392 174.270 174.700 -0.063 0.000 1.108 619 T CA -0.686 61.383 62.100 -0.051 0.000 1.004 619 T CB 1.269 70.119 68.868 -0.030 0.000 1.159 619 T HN 0.733 nan 8.240 nan 0.000 0.499 620 E N 1.710 121.889 120.200 -0.035 0.000 2.197 620 E HA -0.138 4.210 4.350 -0.003 0.000 0.184 620 E C -2.315 174.276 176.600 -0.015 0.000 1.439 620 E CA 0.043 56.428 56.400 -0.025 0.000 0.688 620 E CB -0.449 29.232 29.700 -0.033 0.000 1.090 620 E HN 0.565 nan 8.360 nan 0.000 0.341 621 P HA 0.136 nan 4.420 nan 0.000 0.285 621 P C -0.723 176.577 177.300 -0.000 0.000 1.285 621 P CA -0.701 62.407 63.100 0.014 0.000 0.854 621 P CB 0.796 32.537 31.700 0.067 0.000 1.180 622 N N 1.195 119.911 118.700 0.026 0.000 2.411 622 N HA 0.065 4.803 4.740 -0.003 0.000 0.259 622 N C 0.108 175.672 175.510 0.089 0.000 1.103 622 N CA -0.023 53.050 53.050 0.038 0.000 0.954 622 N CB -0.453 38.075 38.487 0.068 0.000 1.085 622 N HN 0.160 nan 8.380 nan 0.000 0.485 623 L N 3.063 124.315 121.223 0.049 0.000 2.700 623 L HA 0.251 4.589 4.340 -0.003 0.000 0.234 623 L C 1.270 178.239 176.870 0.164 0.000 1.156 623 L CA 0.572 55.472 54.840 0.099 0.000 0.946 623 L CB -0.261 41.806 42.059 0.014 0.000 1.216 623 L HN 0.644 nan 8.230 nan 0.000 0.493 624 Q N -0.036 119.850 119.800 0.143 0.000 2.247 624 Q HA 0.172 4.510 4.340 -0.003 0.000 0.204 624 Q C 0.340 176.440 176.000 0.166 0.000 0.872 624 Q CA 0.025 55.908 55.803 0.133 0.000 0.951 624 Q CB 0.386 29.168 28.738 0.073 0.000 1.099 624 Q HN 0.441 nan 8.270 nan 0.000 0.501 625 N N -0.303 118.502 118.700 0.175 0.000 2.466 625 N HA 0.068 4.806 4.740 -0.003 0.000 0.272 625 N C -0.616 174.983 175.510 0.149 0.000 1.455 625 N CA -0.217 52.937 53.050 0.173 0.000 0.875 625 N CB 0.372 38.984 38.487 0.208 0.000 1.372 625 N HN -0.066 nan 8.380 nan 0.000 0.492 626 I N 1.642 122.231 120.570 0.031 0.000 2.556 626 I HA 0.285 4.453 4.170 -0.003 0.000 0.284 626 I C -1.796 174.110 176.117 -0.352 0.000 1.114 626 I CA -1.931 59.261 61.300 -0.181 0.000 1.418 626 I CB 0.032 37.838 38.000 -0.323 0.000 1.394 626 I HN -0.061 nan 8.210 nan 0.000 0.552 627 P HA 0.113 nan 4.420 nan 0.000 0.266 627 P C 0.605 177.732 177.300 -0.288 0.000 1.186 627 P CA 0.417 63.285 63.100 -0.387 0.000 0.767 627 P CB 1.093 32.517 31.700 -0.460 0.000 0.820 628 I N 0.725 121.178 120.570 -0.194 0.000 5.347 628 I HA 0.048 4.216 4.170 -0.003 0.000 0.346 628 I C 1.679 177.734 176.117 -0.104 0.000 1.177 628 I CA -0.020 61.179 61.300 -0.168 0.000 1.553 628 I CB 0.272 38.159 38.000 -0.188 0.000 1.757 628 I HN 0.103 nan 8.210 nan 0.000 0.603 629 R N 1.130 121.584 120.500 -0.077 0.000 2.073 629 R HA 0.052 4.390 4.340 -0.003 0.000 0.234 629 R C 0.314 176.590 176.300 -0.040 0.000 1.134 629 R CA 1.110 57.182 56.100 -0.046 0.000 0.952 629 R CB -0.126 30.156 30.300 -0.030 0.000 0.850 629 R HN 0.245 nan 8.270 nan 0.000 0.433 630 L N 0.883 122.081 121.223 -0.041 0.000 2.309 630 L HA 0.145 4.483 4.340 -0.003 0.000 0.282 630 L C 1.228 178.085 176.870 -0.021 0.000 1.036 630 L CA -0.571 54.254 54.840 -0.026 0.000 0.806 630 L CB 1.728 43.777 42.059 -0.016 0.000 1.220 630 L HN -0.030 nan 8.230 nan 0.000 0.429 631 E N 2.123 122.320 120.200 -0.005 0.000 2.086 631 E HA -0.263 4.084 4.350 -0.003 0.000 0.200 631 E C 1.518 178.130 176.600 0.019 0.000 1.012 631 E CA 2.087 58.502 56.400 0.024 0.000 0.812 631 E CB 0.238 29.953 29.700 0.027 0.000 0.743 631 E HN 0.666 nan 8.360 nan 0.000 0.453 632 E N -0.852 119.349 120.200 0.002 0.000 2.097 632 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 632 E C 2.069 178.650 176.600 -0.031 0.000 1.000 632 E CA 1.430 57.825 56.400 -0.008 0.000 0.804 632 E CB -0.641 29.067 29.700 0.014 0.000 0.740 632 E HN 0.435 nan 8.360 nan 0.000 0.454 633 G N 0.369 109.142 108.800 -0.045 0.000 2.430 633 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 633 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 633 G C 1.526 176.359 174.900 -0.112 0.000 1.146 633 G CA 0.441 45.481 45.100 -0.100 0.000 0.793 633 G HN 0.106 nan 8.290 nan 0.000 0.537 634 R N 0.648 121.115 120.500 -0.055 0.000 2.127 634 R HA -0.043 4.295 4.340 -0.003 0.000 0.238 634 R C 2.238 178.600 176.300 0.103 0.000 1.134 634 R CA 1.368 57.469 56.100 0.002 0.000 0.975 634 R CB -0.186 30.155 30.300 0.069 0.000 0.865 634 R HN 0.241 nan 8.270 nan 0.000 0.447 635 K N 0.193 120.590 120.400 -0.004 0.000 2.360 635 K HA -0.085 4.233 4.320 -0.003 0.000 0.201 635 K C 1.782 178.311 176.600 -0.118 0.000 1.046 635 K CA 0.626 56.788 56.287 -0.209 0.000 0.945 635 K CB 0.013 32.371 32.500 -0.237 0.000 0.750 635 K HN 0.216 nan 8.250 nan 0.000 0.464 636 I N 1.331 121.871 120.570 -0.050 0.000 2.315 636 I HA -0.289 3.879 4.170 -0.003 0.000 0.251 636 I C 1.866 178.069 176.117 0.142 0.000 1.125 636 I CA 1.546 62.855 61.300 0.015 0.000 1.392 636 I CB -0.751 37.244 38.000 -0.008 0.000 1.065 636 I HN 0.212 nan 8.210 nan 0.000 0.424 637 R N 0.458 121.039 120.500 0.134 0.000 2.293 637 R HA -0.146 4.192 4.340 -0.003 0.000 0.219 637 R C 1.955 178.474 176.300 0.365 0.000 1.091 637 R CA 0.599 56.868 56.100 0.282 0.000 1.004 637 R CB -0.209 30.055 30.300 -0.060 0.000 0.865 637 R HN 0.582 nan 8.270 nan 0.000 0.469 638 Q N -0.093 119.792 119.800 0.142 0.000 2.369 638 Q HA -0.010 4.328 4.340 -0.003 0.000 0.206 638 Q C 1.816 177.863 176.000 0.079 0.000 0.963 638 Q CA 1.075 56.920 55.803 0.071 0.000 0.894 638 Q CB 0.147 28.790 28.738 -0.158 0.000 0.965 638 Q HN 0.325 nan 8.270 nan 0.000 0.475 639 A N 0.164 123.006 122.820 0.037 0.000 2.169 639 A HA 0.037 4.355 4.320 -0.003 0.000 0.212 639 A C 0.161 177.619 177.584 -0.211 0.000 1.153 639 A CA 0.174 52.133 52.037 -0.130 0.000 0.756 639 A CB 0.059 18.899 19.000 -0.267 0.000 0.813 639 A HN 0.163 nan 8.150 nan 0.000 0.471 640 F N 0.579 120.645 119.950 0.194 0.000 2.371 640 F HA 0.458 4.982 4.527 -0.003 0.000 0.363 640 F C 0.343 176.257 175.800 0.190 0.000 1.122 640 F CA -0.590 57.546 58.000 0.226 0.000 1.129 640 F CB 1.365 40.628 39.000 0.439 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.736 121.783 119.914 0.223 0.000 3.126 641 V HA 0.757 4.875 4.120 -0.003 0.000 0.314 641 V C -2.848 173.326 176.094 0.132 0.000 1.138 641 V CA -3.273 59.127 62.300 0.167 0.000 1.034 641 V CB 1.904 33.785 31.823 0.096 0.000 1.075 641 V HN 0.321 nan 8.190 nan 0.000 0.442 642 P HA 0.194 nan 4.420 nan 0.000 0.269 642 P C 0.713 178.022 177.300 0.016 0.000 1.215 642 P CA 0.339 63.517 63.100 0.129 0.000 0.780 642 P CB 0.718 32.545 31.700 0.213 0.000 0.898 643 S N -0.230 115.429 115.700 -0.068 0.000 2.562 643 S HA 0.057 4.525 4.470 -0.003 0.000 0.221 643 S C 0.322 174.727 174.600 -0.325 0.000 0.975 643 S CA 0.365 58.458 58.200 -0.178 0.000 0.918 643 S CB -0.394 62.697 63.200 -0.182 0.000 0.772 643 S HN 0.474 nan 8.310 nan 0.000 0.531 644 E N 1.390 121.311 120.200 -0.465 0.000 2.367 644 E HA 0.421 4.769 4.350 -0.003 0.000 0.273 644 E C -1.036 175.410 176.600 -0.256 0.000 0.903 644 E CA -0.769 55.297 56.400 -0.557 0.000 0.764 644 E CB 2.173 31.136 29.700 -1.229 0.000 1.252 644 E HN 0.353 nan 8.360 nan 0.000 0.446 645 S N 1.550 117.179 115.700 -0.118 0.000 2.560 645 S HA 0.056 4.524 4.470 -0.003 0.000 0.284 645 S C 0.160 174.858 174.600 0.164 0.000 1.327 645 S CA -0.257 57.959 58.200 0.026 0.000 1.055 645 S CB 0.350 63.561 63.200 0.018 0.000 0.868 645 S HN 0.686 nan 8.310 nan 0.000 0.506 646 D N -0.585 119.928 120.400 0.188 0.000 3.041 646 D HA -0.122 4.516 4.640 -0.003 0.000 0.220 646 D C -1.021 175.483 176.300 0.340 0.000 1.157 646 D CA 1.258 55.392 54.000 0.223 0.000 0.876 646 D CB -1.484 39.426 40.800 0.183 0.000 1.107 646 D HN 0.649 nan 8.370 nan 0.000 0.422 647 W N 0.083 121.388 121.300 0.010 0.000 2.655 647 W HA 0.745 5.403 4.660 -0.004 0.000 0.358 647 W C 0.517 177.054 176.519 0.030 0.000 1.100 647 W CA -0.413 56.930 57.345 -0.003 0.000 1.195 647 W CB 0.765 30.212 29.460 -0.021 0.000 1.403 647 W HN -0.184 nan 8.180 nan 0.000 0.589 648 L N 2.512 123.868 121.223 0.222 0.000 2.359 648 L HA 0.502 4.840 4.340 -0.003 0.000 0.256 648 L C -0.730 176.264 176.870 0.208 0.000 1.026 648 L CA -1.337 53.629 54.840 0.209 0.000 0.828 648 L CB 1.732 43.911 42.059 0.201 0.000 1.406 648 L HN -0.006 nan 8.230 nan 0.000 0.413 649 I N 1.399 122.110 120.570 0.235 0.000 2.365 649 I HA 0.280 4.448 4.170 -0.003 0.000 0.291 649 I C -0.701 175.585 176.117 0.280 0.000 1.004 649 I CA 0.042 61.469 61.300 0.211 0.000 1.311 649 I CB 0.998 39.114 38.000 0.193 0.000 1.401 649 I HN 0.352 nan 8.210 nan 0.000 0.491 650 F N 5.758 125.759 119.950 0.085 0.000 2.477 650 F HA 0.707 5.232 4.527 -0.003 0.000 0.335 650 F C -0.325 175.528 175.800 0.088 0.000 1.130 650 F CA -0.502 57.568 58.000 0.117 0.000 0.948 650 F CB 1.400 40.406 39.000 0.010 0.000 1.154 650 F HN 0.509 nan 8.300 nan 0.000 0.439 651 A N 4.835 127.552 122.820 -0.170 0.000 2.330 651 A HA 0.895 5.213 4.320 -0.003 0.000 0.313 651 A C -1.339 176.157 177.584 -0.147 0.000 1.124 651 A CA -0.337 51.684 52.037 -0.026 0.000 0.774 651 A CB 0.892 19.970 19.000 0.130 0.000 1.198 651 A HN 1.125 nan 8.150 nan 0.000 0.465 652 A N 3.073 125.901 122.820 0.013 0.000 2.343 652 A HA 0.783 5.101 4.320 -0.003 0.000 0.316 652 A C -1.078 176.496 177.584 -0.016 0.000 1.104 652 A CA -0.507 51.535 52.037 0.008 0.000 0.768 652 A CB 0.971 20.044 19.000 0.121 0.000 1.213 652 A HN 0.917 nan 8.150 nan 0.000 0.456 653 D N 1.271 121.649 120.400 -0.038 0.000 2.819 653 D HA 0.381 5.019 4.640 -0.003 0.000 0.232 653 D C -1.306 174.968 176.300 -0.043 0.000 1.160 653 D CA -0.318 53.677 54.000 -0.009 0.000 0.858 653 D CB 0.874 41.724 40.800 0.082 0.000 1.610 653 D HN 0.405 nan 8.370 nan 0.000 0.481 654 Y N 0.448 120.776 120.300 0.046 0.000 2.411 654 Y HA 0.190 4.738 4.550 -0.003 0.000 0.333 654 Y C 1.419 177.328 175.900 0.014 0.000 1.186 654 Y CA 0.104 58.215 58.100 0.018 0.000 1.381 654 Y CB 1.256 39.715 38.460 -0.002 0.000 1.273 654 Y HN 0.312 nan 8.280 nan 0.000 0.546 655 S N 4.256 120.054 115.700 0.162 0.000 2.430 655 S HA 0.117 4.585 4.470 -0.003 0.000 0.289 655 S C -0.381 174.245 174.600 0.044 0.000 1.143 655 S CA -0.745 57.511 58.200 0.093 0.000 1.067 655 S CB 0.078 63.321 63.200 0.072 0.000 0.964 655 S HN 0.723 nan 8.310 nan 0.000 0.485 656 Q N 2.838 122.657 119.800 0.032 0.000 2.435 656 Q HA -0.222 4.116 4.340 -0.003 0.000 0.312 656 Q C 0.662 176.575 176.000 -0.145 0.000 1.333 656 Q CA 0.768 56.550 55.803 -0.034 0.000 0.883 656 Q CB -2.224 26.525 28.738 0.018 0.000 1.170 656 Q HN 0.913 nan 8.270 nan 0.000 0.443 657 I N -0.639 119.872 120.570 -0.099 0.000 2.286 657 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 657 I C 2.085 178.075 176.117 -0.212 0.000 1.115 657 I CA 1.587 62.761 61.300 -0.209 0.000 1.392 657 I CB 0.214 38.046 38.000 -0.280 0.000 1.065 657 I HN 0.356 nan 8.210 nan 0.000 0.418 658 E N 0.459 120.582 120.200 -0.127 0.000 2.051 658 E HA -0.234 4.114 4.350 -0.003 0.000 0.192 658 E C 2.246 178.776 176.600 -0.117 0.000 0.991 658 E CA 1.436 57.778 56.400 -0.097 0.000 0.799 658 E CB -0.135 29.543 29.700 -0.036 0.000 0.748 658 E HN 0.527 nan 8.360 nan 0.000 0.449 659 L N 0.296 121.448 121.223 -0.118 0.000 2.156 659 L HA -0.122 4.215 4.340 -0.003 0.000 0.208 659 L C 2.487 179.274 176.870 -0.137 0.000 1.095 659 L CA 0.851 55.668 54.840 -0.038 0.000 0.770 659 L CB -0.186 41.955 42.059 0.137 0.000 0.914 659 L HN 0.040 nan 8.230 nan 0.000 0.439 660 R N -0.852 119.332 120.500 -0.526 0.000 2.090 660 R HA -0.089 4.249 4.340 -0.003 0.000 0.228 660 R C 2.255 178.386 176.300 -0.282 0.000 1.110 660 R CA 0.864 56.532 56.100 -0.720 0.000 0.973 660 R CB -0.316 29.502 30.300 -0.805 0.000 0.869 660 R HN 0.131 nan 8.270 nan 0.000 0.440 661 V N 1.382 121.160 119.914 -0.227 0.000 2.343 661 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 661 V C 2.143 178.183 176.094 -0.091 0.000 1.051 661 V CA 1.455 63.670 62.300 -0.142 0.000 1.036 661 V CB -0.387 31.346 31.823 -0.149 0.000 0.654 661 V HN 0.242 nan 8.190 nan 0.000 0.451 662 L N 0.998 122.152 121.223 -0.116 0.000 2.046 662 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 662 L C 2.459 179.265 176.870 -0.106 0.000 1.077 662 L CA 2.445 57.191 54.840 -0.157 0.000 0.747 662 L CB -1.059 40.943 42.059 -0.095 0.000 0.896 662 L HN 0.223 nan 8.230 nan 0.000 0.432 663 A N -1.203 121.619 122.820 0.003 0.000 1.908 663 A HA -0.334 3.984 4.320 -0.003 0.000 0.218 663 A C 2.298 179.902 177.584 0.033 0.000 1.181 663 A CA 2.000 54.083 52.037 0.077 0.000 0.627 663 A CB -1.134 18.001 19.000 0.225 0.000 0.818 663 A HN 0.767 nan 8.150 nan 0.000 0.445 664 H N -0.223 118.806 119.070 -0.068 0.000 2.293 664 H HA -0.045 4.509 4.556 -0.003 0.000 0.300 664 H C 1.773 177.052 175.328 -0.081 0.000 1.082 664 H CA 2.150 58.157 56.048 -0.069 0.000 1.308 664 H CB -0.270 29.436 29.762 -0.093 0.000 1.375 664 H HN 0.406 nan 8.280 nan 0.000 0.495 665 I N 0.194 120.678 120.570 -0.143 0.000 2.226 665 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 665 I C 2.582 178.562 176.117 -0.228 0.000 1.100 665 I CA 1.152 62.322 61.300 -0.217 0.000 1.374 665 I CB -0.397 37.454 38.000 -0.248 0.000 1.057 665 I HN 0.454 nan 8.210 nan 0.000 0.413 666 A N -0.420 122.249 122.820 -0.251 0.000 2.119 666 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 666 A C 1.082 178.656 177.584 -0.018 0.000 1.152 666 A CA 0.331 52.317 52.037 -0.085 0.000 0.708 666 A CB -0.312 18.661 19.000 -0.045 0.000 0.805 666 A HN 0.511 nan 8.150 nan 0.000 0.460 667 E N 0.395 120.555 120.200 -0.065 0.000 2.297 667 E HA -0.183 4.165 4.350 -0.003 0.000 0.228 667 E C -0.642 175.970 176.600 0.021 0.000 1.213 667 E CA 0.625 57.001 56.400 -0.041 0.000 0.712 667 E CB -1.308 28.359 29.700 -0.055 0.000 1.202 667 E HN 0.725 nan 8.360 nan 0.000 0.376 668 D N 0.565 121.000 120.400 0.057 0.000 2.325 668 D HA -0.002 4.636 4.640 -0.003 0.000 0.251 668 D C 0.792 177.148 176.300 0.093 0.000 1.196 668 D CA -0.247 53.815 54.000 0.104 0.000 0.866 668 D CB 0.766 41.673 40.800 0.179 0.000 1.101 668 D HN 0.028 nan 8.370 nan 0.000 0.476 669 D N 3.405 123.840 120.400 0.059 0.000 2.116 669 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 669 D C 1.506 177.829 176.300 0.039 0.000 0.998 669 D CA 1.075 55.096 54.000 0.036 0.000 0.836 669 D CB -0.002 40.803 40.800 0.008 0.000 0.951 669 D HN 0.495 nan 8.370 nan 0.000 0.449 670 N N 0.239 118.955 118.700 0.027 0.000 2.084 670 N HA -0.135 4.603 4.740 -0.003 0.000 0.190 670 N C 1.715 177.298 175.510 0.121 0.000 1.030 670 N CA 0.577 53.622 53.050 -0.008 0.000 0.849 670 N CB -0.387 37.968 38.487 -0.219 0.000 1.012 670 N HN 0.051 nan 8.380 nan 0.000 0.423 671 L N 0.367 121.754 121.223 0.274 0.000 2.093 671 L HA 0.076 4.414 4.340 -0.003 0.000 0.208 671 L C 2.154 179.108 176.870 0.140 0.000 1.085 671 L CA 1.424 56.390 54.840 0.210 0.000 0.755 671 L CB -0.489 41.669 42.059 0.165 0.000 0.904 671 L HN 0.279 nan 8.230 nan 0.000 0.435 672 M N -1.218 118.476 119.600 0.157 0.000 2.175 672 M HA -0.183 4.295 4.480 -0.003 0.000 0.264 672 M C 2.120 178.494 176.300 0.124 0.000 1.063 672 M CA 1.675 57.078 55.300 0.171 0.000 1.119 672 M CB -0.326 32.342 32.600 0.113 0.000 1.377 672 M HN 0.227 nan 8.290 nan 0.000 0.415 673 E N 0.976 121.214 120.200 0.064 0.000 2.072 673 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 673 E C 1.838 178.438 176.600 0.000 0.000 0.985 673 E CA 1.781 58.199 56.400 0.029 0.000 0.801 673 E CB -0.153 29.549 29.700 0.004 0.000 0.750 673 E HN 0.375 nan 8.360 nan 0.000 0.452 674 A N -0.158 122.628 122.820 -0.056 0.000 1.883 674 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 674 A C 2.179 179.642 177.584 -0.201 0.000 1.186 674 A CA 1.630 53.561 52.037 -0.177 0.000 0.624 674 A CB -1.058 17.757 19.000 -0.308 0.000 0.822 674 A HN 0.420 nan 8.150 nan 0.000 0.444 675 F N -0.739 119.215 119.950 0.007 0.000 2.259 675 F HA -0.048 4.477 4.527 -0.003 0.000 0.298 675 F C 2.572 178.374 175.800 0.003 0.000 1.088 675 F CA 1.046 59.044 58.000 -0.004 0.000 1.358 675 F CB -0.091 38.904 39.000 -0.009 0.000 1.040 675 F HN 0.084 nan 8.300 nan 0.000 0.505 676 R N 0.130 120.732 120.500 0.170 0.000 2.152 676 R HA -0.076 4.262 4.340 -0.003 0.000 0.232 676 R C 1.708 178.049 176.300 0.067 0.000 1.117 676 R CA 0.953 57.115 56.100 0.103 0.000 0.981 676 R CB -0.189 30.156 30.300 0.074 0.000 0.870 676 R HN 0.248 nan 8.270 nan 0.000 0.451 677 R N 0.209 120.735 120.500 0.045 0.000 2.317 677 R HA -0.008 4.330 4.340 -0.003 0.000 0.208 677 R C -0.150 176.165 176.300 0.026 0.000 0.914 677 R CA 0.104 56.217 56.100 0.021 0.000 1.060 677 R CB 0.162 30.458 30.300 -0.006 0.000 1.015 677 R HN 0.045 nan 8.270 nan 0.000 0.498 678 D N 1.228 121.664 120.400 0.061 0.000 2.686 678 D HA -0.174 4.464 4.640 -0.003 0.000 0.235 678 D C -0.712 175.601 176.300 0.022 0.000 1.160 678 D CA 0.580 54.628 54.000 0.080 0.000 0.645 678 D CB -0.950 39.893 40.800 0.071 0.000 1.039 678 D HN 0.199 nan 8.370 nan 0.000 0.423 679 L N -0.108 121.090 121.223 -0.041 0.000 2.466 679 L HA 0.222 4.560 4.340 -0.003 0.000 0.257 679 L C 1.161 177.976 176.870 -0.092 0.000 1.189 679 L CA -0.510 54.287 54.840 -0.072 0.000 0.813 679 L CB 0.334 42.328 42.059 -0.108 0.000 1.118 679 L HN 0.086 nan 8.230 nan 0.000 0.471 680 D N 1.382 121.740 120.400 -0.071 0.000 2.342 680 D HA -0.016 4.622 4.640 -0.003 0.000 0.260 680 D C 0.774 176.988 176.300 -0.143 0.000 1.278 680 D CA -0.097 53.859 54.000 -0.074 0.000 0.910 680 D CB 0.871 41.657 40.800 -0.022 0.000 1.079 680 D HN 0.391 nan 8.370 nan 0.000 0.496 681 I N 5.198 125.610 120.570 -0.263 0.000 2.335 681 I HA -0.268 3.900 4.170 -0.003 0.000 0.251 681 I C 1.718 177.689 176.117 -0.244 0.000 1.129 681 I CA 1.525 62.610 61.300 -0.359 0.000 1.402 681 I CB -0.191 37.525 38.000 -0.472 0.000 1.069 681 I HN 0.496 nan 8.210 nan 0.000 0.424 682 H N -0.758 118.284 119.070 -0.047 0.000 2.395 682 H HA 0.018 4.572 4.556 -0.003 0.000 0.299 682 H C 2.210 177.540 175.328 0.004 0.000 1.070 682 H CA 1.745 57.779 56.048 -0.023 0.000 1.356 682 H CB -0.853 28.903 29.762 -0.010 0.000 1.401 682 H HN 0.290 nan 8.280 nan 0.000 0.524 683 T N 1.159 115.773 114.554 0.101 0.000 2.777 683 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 683 T C 2.111 176.838 174.700 0.046 0.000 1.040 683 T CA 1.606 63.748 62.100 0.070 0.000 1.141 683 T CB 0.113 69.004 68.868 0.038 0.000 0.868 683 T HN 0.180 nan 8.240 nan 0.000 0.444 684 K N 1.359 121.763 120.400 0.007 0.000 2.057 684 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 684 K C 2.206 178.834 176.600 0.046 0.000 1.049 684 K CA 1.788 58.074 56.287 -0.002 0.000 0.931 684 K CB -0.987 31.482 32.500 -0.052 0.000 0.714 684 K HN 0.203 nan 8.250 nan 0.000 0.440 685 T N 0.458 115.064 114.554 0.087 0.000 2.746 685 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 685 T C 1.820 176.540 174.700 0.033 0.000 1.039 685 T CA 1.431 63.622 62.100 0.152 0.000 1.142 685 T CB -0.539 68.427 68.868 0.164 0.000 0.866 685 T HN 0.413 nan 8.240 nan 0.000 0.444 686 A N 1.404 124.258 122.820 0.058 0.000 1.877 686 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 686 A C 2.343 180.001 177.584 0.123 0.000 1.186 686 A CA 1.593 53.702 52.037 0.121 0.000 0.620 686 A CB -0.727 18.441 19.000 0.279 0.000 0.822 686 A HN 0.451 nan 8.150 nan 0.000 0.443 687 M N -0.543 119.105 119.600 0.079 0.000 2.106 687 M HA -0.201 4.277 4.480 -0.003 0.000 0.259 687 M C 1.536 177.828 176.300 -0.014 0.000 1.068 687 M CA 1.902 57.230 55.300 0.046 0.000 1.100 687 M CB -0.534 32.072 32.600 0.011 0.000 1.351 687 M HN 0.336 nan 8.290 nan 0.000 0.404 688 D N 0.383 120.737 120.400 -0.077 0.000 2.103 688 D HA -0.070 4.568 4.640 -0.003 0.000 0.199 688 D C 1.847 178.034 176.300 -0.188 0.000 0.978 688 D CA 1.304 55.208 54.000 -0.161 0.000 0.829 688 D CB -0.372 40.262 40.800 -0.276 0.000 0.981 688 D HN 0.542 nan 8.370 nan 0.000 0.464 689 I N -2.917 117.489 120.570 -0.272 0.000 2.761 689 I HA -0.030 4.138 4.170 -0.003 0.000 0.261 689 I C 0.951 176.770 176.117 -0.497 0.000 1.198 689 I CA 0.974 62.018 61.300 -0.427 0.000 1.482 689 I CB -0.212 37.410 38.000 -0.630 0.000 1.100 689 I HN -0.232 nan 8.210 nan 0.000 0.445 690 F N 1.431 121.348 119.950 -0.056 0.000 2.678 690 F HA 0.334 4.859 4.527 -0.003 0.000 0.305 690 F C 0.532 176.318 175.800 -0.024 0.000 1.090 690 F CA -0.794 57.181 58.000 -0.042 0.000 1.272 690 F CB -0.409 38.553 39.000 -0.062 0.000 1.060 690 F HN 0.087 nan 8.300 nan 0.000 0.576 691 Q N 1.079 120.926 119.800 0.078 0.000 2.448 691 Q HA -0.108 4.230 4.340 -0.003 0.000 0.356 691 Q C -0.731 175.303 176.000 0.056 0.000 1.430 691 Q CA 0.505 56.331 55.803 0.039 0.000 1.011 691 Q CB -1.488 27.267 28.738 0.030 0.000 1.203 691 Q HN 0.329 nan 8.270 nan 0.000 0.351 692 V N -3.089 116.858 119.914 0.055 0.000 3.206 692 V HA 0.844 4.962 4.120 -0.003 0.000 0.305 692 V C 0.304 176.412 176.094 0.023 0.000 1.257 692 V CA -0.482 61.843 62.300 0.042 0.000 1.057 692 V CB 2.122 33.978 31.823 0.055 0.000 1.075 692 V HN 0.435 nan 8.190 nan 0.000 0.443 693 S N -0.400 115.307 115.700 0.013 0.000 2.634 693 S HA 0.309 4.777 4.470 -0.003 0.000 0.261 693 S C 0.968 175.574 174.600 0.009 0.000 1.271 693 S CA 0.620 58.823 58.200 0.004 0.000 0.985 693 S CB 1.028 64.228 63.200 -0.000 0.000 0.968 693 S HN 1.121 nan 8.310 nan 0.000 0.568 694 E N 0.429 120.631 120.200 0.003 0.000 2.085 694 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 694 E C 0.879 177.483 176.600 0.006 0.000 0.994 694 E CA 1.640 58.044 56.400 0.006 0.000 0.801 694 E CB -0.290 29.410 29.700 -0.000 0.000 0.743 694 E HN 0.715 nan 8.360 nan 0.000 0.453 695 D N 0.417 120.817 120.400 0.001 0.000 2.263 695 D HA -0.135 4.503 4.640 -0.003 0.000 0.208 695 D C 1.092 177.390 176.300 -0.003 0.000 0.971 695 D CA 0.902 54.901 54.000 -0.002 0.000 0.867 695 D CB -0.042 40.755 40.800 -0.004 0.000 0.929 695 D HN 0.437 nan 8.370 nan 0.000 0.492 696 E N 0.079 120.279 120.200 -0.001 0.000 2.479 696 E HA 0.057 4.405 4.350 -0.003 0.000 0.193 696 E C 0.152 176.745 176.600 -0.011 0.000 1.049 696 E CA -0.116 56.281 56.400 -0.006 0.000 0.870 696 E CB 0.919 30.619 29.700 -0.001 0.000 0.944 696 E HN -0.015 nan 8.360 nan 0.000 0.492 697 V N 3.272 123.187 119.914 0.002 0.000 2.439 697 V HA 0.007 4.125 4.120 -0.003 0.000 0.271 697 V C 0.747 176.830 176.094 -0.020 0.000 1.040 697 V CA -0.017 62.285 62.300 0.004 0.000 1.002 697 V CB 0.355 32.199 31.823 0.036 0.000 1.000 697 V HN 0.226 nan 8.190 nan 0.000 0.477 698 T N 3.625 118.146 114.554 -0.056 0.000 2.874 698 T HA 0.351 4.699 4.350 -0.003 0.000 0.281 698 T C -1.692 172.980 174.700 -0.046 0.000 0.994 698 T CA -1.912 60.154 62.100 -0.057 0.000 1.015 698 T CB 1.534 70.352 68.868 -0.084 0.000 1.028 698 T HN 0.355 nan 8.240 nan 0.000 0.523 699 P HA -0.081 nan 4.420 nan 0.000 0.216 699 P C 1.383 178.666 177.300 -0.029 0.000 1.150 699 P CA 0.932 64.019 63.100 -0.021 0.000 0.843 699 P CB -0.017 31.671 31.700 -0.019 0.000 0.787 700 N N -1.459 117.210 118.700 -0.051 0.000 2.244 700 N HA -0.072 4.666 4.740 -0.003 0.000 0.183 700 N C 1.618 177.078 175.510 -0.083 0.000 1.016 700 N CA 1.084 54.100 53.050 -0.057 0.000 0.866 700 N CB -0.524 37.923 38.487 -0.067 0.000 0.980 700 N HN 0.024 nan 8.380 nan 0.000 0.430 701 M N -0.519 118.992 119.600 -0.148 0.000 2.175 701 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 701 M C 2.255 178.606 176.300 0.085 0.000 1.063 701 M CA 1.129 56.302 55.300 -0.212 0.000 1.119 701 M CB -0.085 32.316 32.600 -0.331 0.000 1.377 701 M HN 0.128 nan 8.290 nan 0.000 0.415 702 R N 0.317 120.848 120.500 0.051 0.000 2.073 702 R HA -0.125 4.213 4.340 -0.003 0.000 0.229 702 R C 2.304 178.628 176.300 0.040 0.000 1.120 702 R CA 1.354 57.502 56.100 0.079 0.000 0.967 702 R CB -0.155 30.181 30.300 0.060 0.000 0.862 702 R HN 0.250 nan 8.270 nan 0.000 0.436 703 R N 0.425 120.934 120.500 0.014 0.000 2.091 703 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 703 R C 2.050 178.358 176.300 0.014 0.000 1.136 703 R CA 2.000 58.097 56.100 -0.004 0.000 0.959 703 R CB -0.063 30.237 30.300 -0.000 0.000 0.856 703 R HN 0.407 nan 8.270 nan 0.000 0.437 704 Q N -0.594 119.239 119.800 0.055 0.000 2.123 704 Q HA -0.037 4.301 4.340 -0.003 0.000 0.199 704 Q C 2.128 178.153 176.000 0.042 0.000 0.966 704 Q CA 1.179 57.032 55.803 0.084 0.000 0.845 704 Q CB 0.028 28.849 28.738 0.140 0.000 0.907 704 Q HN 0.428 nan 8.270 nan 0.000 0.439 705 A N 1.825 124.686 122.820 0.069 0.000 1.933 705 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 705 A C 2.050 179.633 177.584 -0.002 0.000 1.175 705 A CA 1.550 53.594 52.037 0.011 0.000 0.628 705 A CB -0.372 18.677 19.000 0.082 0.000 0.814 705 A HN 0.214 nan 8.150 nan 0.000 0.444 706 K N -0.193 120.163 120.400 -0.074 0.000 2.026 706 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 706 K C 2.112 178.667 176.600 -0.075 0.000 1.048 706 K CA 1.259 57.352 56.287 -0.324 0.000 0.929 706 K CB -0.342 31.854 32.500 -0.506 0.000 0.713 706 K HN 0.343 nan 8.250 nan 0.000 0.439 707 A N 0.594 123.424 122.820 0.017 0.000 1.972 707 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 707 A C 2.185 179.791 177.584 0.037 0.000 1.169 707 A CA 1.493 53.581 52.037 0.085 0.000 0.635 707 A CB -0.479 18.556 19.000 0.058 0.000 0.810 707 A HN 0.188 nan 8.150 nan 0.000 0.446 708 V N 0.863 120.760 119.914 -0.029 0.000 2.358 708 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 708 V C 2.270 178.217 176.094 -0.245 0.000 1.047 708 V CA 1.991 64.215 62.300 -0.126 0.000 1.035 708 V CB -0.917 30.816 31.823 -0.151 0.000 0.658 708 V HN 0.542 nan 8.190 nan 0.000 0.452 709 N N -0.148 118.435 118.700 -0.195 0.000 2.149 709 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 709 N C 1.698 177.021 175.510 -0.311 0.000 1.019 709 N CA 1.502 54.398 53.050 -0.256 0.000 0.857 709 N CB -0.402 38.019 38.487 -0.109 0.000 0.997 709 N HN 0.424 nan 8.380 nan 0.000 0.426 710 F N 1.056 120.851 119.950 -0.258 0.000 2.113 710 F HA -0.008 4.517 4.527 -0.004 0.000 0.297 710 F C 2.548 178.020 175.800 -0.547 0.000 1.103 710 F CA 1.270 58.995 58.000 -0.458 0.000 1.248 710 F CB -0.940 37.802 39.000 -0.429 0.000 0.999 710 F HN 0.059 nan 8.300 nan 0.000 0.475 711 G N 0.412 109.145 108.800 -0.112 0.000 2.440 711 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.218 711 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.218 711 G C 1.755 176.618 174.900 -0.062 0.000 1.154 711 G CA 0.888 45.957 45.100 -0.052 0.000 0.767 711 G HN 0.189 nan 8.290 nan 0.000 0.552 712 I N 0.985 121.435 120.570 -0.199 0.000 2.151 712 I HA -0.156 4.012 4.170 -0.003 0.000 0.243 712 I C 2.980 179.087 176.117 -0.016 0.000 1.080 712 I CA 0.940 62.126 61.300 -0.190 0.000 1.339 712 I CB -1.128 36.591 38.000 -0.467 0.000 1.039 712 I HN 0.052 nan 8.210 nan 0.000 0.409 713 V N -0.153 119.726 119.914 -0.058 0.000 2.427 713 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 713 V C 2.278 178.526 176.094 0.255 0.000 1.051 713 V CA 1.528 63.861 62.300 0.055 0.000 1.048 713 V CB -0.817 30.987 31.823 -0.032 0.000 0.666 713 V HN 0.377 nan 8.190 nan 0.000 0.456 714 Y N 0.259 120.625 120.300 0.109 0.000 2.516 714 Y HA 0.303 4.851 4.550 -0.003 0.000 0.291 714 Y C 1.556 177.527 175.900 0.118 0.000 1.131 714 Y CA 0.144 58.315 58.100 0.119 0.000 1.281 714 Y CB 0.364 38.894 38.460 0.116 0.000 1.013 714 Y HN 0.446 nan 8.280 nan 0.000 0.554 715 G N 1.629 110.588 108.800 0.265 0.000 2.740 715 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.267 715 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.267 715 G C -0.650 174.358 174.900 0.180 0.000 0.971 715 G CA -0.830 44.392 45.100 0.203 0.000 1.288 715 G HN 0.147 nan 8.290 nan 0.000 0.615 716 I N 1.040 121.703 120.570 0.155 0.000 3.017 716 I HA 0.402 4.570 4.170 -0.003 0.000 0.310 716 I C 0.645 176.853 176.117 0.153 0.000 1.220 716 I CA 1.750 63.123 61.300 0.121 0.000 1.450 716 I CB 1.156 39.206 38.000 0.083 0.000 1.317 716 I HN 0.991 nan 8.210 nan 0.000 0.570 717 S N 4.180 119.962 115.700 0.136 0.000 2.584 717 S HA 0.333 4.801 4.470 -0.003 0.000 0.280 717 S C 0.273 174.961 174.600 0.147 0.000 1.162 717 S CA -0.212 58.087 58.200 0.165 0.000 0.951 717 S CB 0.750 64.061 63.200 0.185 0.000 1.108 717 S HN 0.736 nan 8.310 nan 0.000 0.464 718 D N 3.444 123.939 120.400 0.158 0.000 2.158 718 D HA -0.215 4.423 4.640 -0.003 0.000 0.197 718 D C 1.376 177.757 176.300 0.134 0.000 0.995 718 D CA 1.660 55.735 54.000 0.125 0.000 0.846 718 D CB -0.389 40.482 40.800 0.119 0.000 0.941 718 D HN 0.624 nan 8.370 nan 0.000 0.456 719 Y N 1.413 121.751 120.300 0.064 0.000 2.163 719 Y HA 0.060 4.608 4.550 -0.003 0.000 0.288 719 Y C 2.593 178.522 175.900 0.050 0.000 1.136 719 Y CA 1.902 60.033 58.100 0.052 0.000 1.147 719 Y CB -0.618 37.881 38.460 0.064 0.000 0.987 719 Y HN 0.027 nan 8.280 nan 0.000 0.509 720 G N 0.371 109.173 108.800 0.004 0.000 2.418 720 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.217 720 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.217 720 G C 1.572 176.424 174.900 -0.079 0.000 1.158 720 G CA 1.073 46.127 45.100 -0.077 0.000 0.771 720 G HN 0.442 nan 8.290 nan 0.000 0.545 721 L N 1.242 122.458 121.223 -0.012 0.000 2.141 721 L HA 0.263 4.601 4.340 -0.003 0.000 0.209 721 L C 2.985 179.844 176.870 -0.019 0.000 1.094 721 L CA 1.799 56.645 54.840 0.010 0.000 0.763 721 L CB -0.622 41.469 42.059 0.054 0.000 0.908 721 L HN 0.232 nan 8.230 nan 0.000 0.437 722 A N -1.061 121.720 122.820 -0.065 0.000 1.858 722 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 722 A C 2.120 179.633 177.584 -0.118 0.000 1.190 722 A CA 1.537 53.525 52.037 -0.081 0.000 0.617 722 A CB -0.554 18.402 19.000 -0.072 0.000 0.827 722 A HN 0.546 nan 8.150 nan 0.000 0.443 723 Q N -0.084 119.573 119.800 -0.238 0.000 2.124 723 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 723 Q C 1.931 177.864 176.000 -0.111 0.000 0.977 723 Q CA 1.500 57.170 55.803 -0.221 0.000 0.850 723 Q CB -0.649 27.867 28.738 -0.371 0.000 0.901 723 Q HN 0.811 nan 8.270 nan 0.000 0.429 724 N N 0.448 119.097 118.700 -0.085 0.000 2.171 724 N HA -0.071 4.667 4.740 -0.003 0.000 0.184 724 N C 1.438 176.942 175.510 -0.009 0.000 1.021 724 N CA 0.635 53.662 53.050 -0.038 0.000 0.854 724 N CB 0.172 38.647 38.487 -0.021 0.000 0.994 724 N HN 0.222 nan 8.380 nan 0.000 0.426 725 L N 0.713 121.943 121.223 0.012 0.000 2.607 725 L HA 0.157 4.495 4.340 -0.003 0.000 0.228 725 L C -0.230 176.659 176.870 0.032 0.000 1.123 725 L CA -0.064 54.806 54.840 0.049 0.000 0.890 725 L CB -0.209 41.923 42.059 0.122 0.000 1.103 725 L HN 0.099 nan 8.230 nan 0.000 0.468 726 N N 2.060 120.761 118.700 0.000 0.000 2.671 726 N HA -0.183 4.555 4.740 -0.003 0.000 0.261 726 N C -0.530 174.982 175.510 0.003 0.000 1.053 726 N CA 1.259 54.307 53.050 -0.002 0.000 0.732 726 N CB -1.170 37.323 38.487 0.010 0.000 0.887 726 N HN 0.545 nan 8.380 nan 0.000 0.546 727 I N -3.980 116.582 120.570 -0.013 0.000 3.354 727 I HA 0.606 4.774 4.170 -0.003 0.000 0.316 727 I C 0.493 176.588 176.117 -0.036 0.000 1.182 727 I CA -1.104 60.181 61.300 -0.026 0.000 0.942 727 I CB 1.850 39.820 38.000 -0.050 0.000 1.299 727 I HN 0.052 nan 8.210 nan 0.000 0.473 728 S N 0.909 116.582 115.700 -0.045 0.000 2.603 728 S HA 0.420 4.888 4.470 -0.003 0.000 0.268 728 S C 0.823 175.402 174.600 -0.035 0.000 1.317 728 S CA -0.581 57.603 58.200 -0.026 0.000 1.012 728 S CB 1.582 64.768 63.200 -0.023 0.000 0.926 728 S HN 0.778 nan 8.310 nan 0.000 0.539 729 R N 1.170 121.676 120.500 0.011 0.000 2.083 729 R HA -0.112 4.226 4.340 -0.003 0.000 0.237 729 R C 2.244 178.538 176.300 -0.010 0.000 1.137 729 R CA 1.897 58.014 56.100 0.029 0.000 0.951 729 R CB -0.453 29.892 30.300 0.074 0.000 0.851 729 R HN 0.712 nan 8.270 nan 0.000 0.434 730 K N 0.619 121.007 120.400 -0.018 0.000 2.074 730 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 730 K C 2.033 178.580 176.600 -0.088 0.000 1.048 730 K CA 1.760 58.029 56.287 -0.030 0.000 0.926 730 K CB -0.099 32.388 32.500 -0.021 0.000 0.713 730 K HN 0.348 nan 8.250 nan 0.000 0.444 731 E N 0.546 120.655 120.200 -0.153 0.000 2.047 731 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 731 E C 2.149 178.429 176.600 -0.532 0.000 0.987 731 E CA 0.987 57.186 56.400 -0.334 0.000 0.799 731 E CB -0.134 29.366 29.700 -0.332 0.000 0.752 731 E HN 0.333 nan 8.360 nan 0.000 0.449 732 A N 1.680 124.306 122.820 -0.323 0.000 1.902 732 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 732 A C 2.432 179.976 177.584 -0.066 0.000 1.181 732 A CA 1.764 53.680 52.037 -0.203 0.000 0.623 732 A CB -0.757 18.208 19.000 -0.058 0.000 0.818 732 A HN 0.291 nan 8.150 nan 0.000 0.443 733 A N -0.208 122.596 122.820 -0.028 0.000 1.908 733 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 733 A C 1.919 179.544 177.584 0.067 0.000 1.181 733 A CA 1.791 53.856 52.037 0.047 0.000 0.627 733 A CB -0.585 18.446 19.000 0.051 0.000 0.818 733 A HN 0.655 nan 8.150 nan 0.000 0.445 734 E N -0.933 119.276 120.200 0.015 0.000 2.110 734 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 734 E C 1.777 178.508 176.600 0.218 0.000 0.988 734 E CA 1.088 57.537 56.400 0.082 0.000 0.804 734 E CB -0.308 29.415 29.700 0.038 0.000 0.745 734 E HN 0.795 nan 8.360 nan 0.000 0.458 735 F N 0.750 120.720 119.950 0.033 0.000 2.075 735 F HA -0.212 4.313 4.527 -0.003 0.000 0.297 735 F C 2.387 178.170 175.800 -0.030 0.000 1.113 735 F CA 0.399 58.392 58.000 -0.012 0.000 1.218 735 F CB -0.190 38.808 39.000 -0.003 0.000 0.984 735 F HN 0.001 nan 8.300 nan 0.000 0.472 736 I N 0.294 120.970 120.570 0.178 0.000 2.208 736 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 736 I C 2.426 178.572 176.117 0.048 0.000 1.097 736 I CA 1.612 62.913 61.300 0.001 0.000 1.363 736 I CB -0.565 37.461 38.000 0.042 0.000 1.051 736 I HN 0.217 nan 8.210 nan 0.000 0.413 737 E N 1.019 121.324 120.200 0.176 0.000 2.077 737 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 737 E C 2.393 179.103 176.600 0.184 0.000 0.989 737 E CA 1.058 57.597 56.400 0.232 0.000 0.800 737 E CB 0.113 29.920 29.700 0.178 0.000 0.746 737 E HN 0.241 nan 8.360 nan 0.000 0.452 738 R N -0.187 120.392 120.500 0.131 0.000 2.096 738 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 738 R C 2.197 178.517 176.300 0.033 0.000 1.127 738 R CA 1.363 57.501 56.100 0.063 0.000 0.968 738 R CB -1.171 29.143 30.300 0.024 0.000 0.861 738 R HN 0.422 nan 8.270 nan 0.000 0.440 739 Y N 0.540 120.795 120.300 -0.075 0.000 2.097 739 Y HA -0.243 4.305 4.550 -0.003 0.000 0.282 739 Y C 1.929 177.880 175.900 0.084 0.000 1.152 739 Y CA 1.627 59.695 58.100 -0.053 0.000 1.136 739 Y CB -0.410 37.890 38.460 -0.266 0.000 0.975 739 Y HN -0.124 nan 8.280 nan 0.000 0.498 740 F N 0.914 121.037 119.950 0.289 0.000 2.269 740 F HA -0.128 4.397 4.527 -0.003 0.000 0.301 740 F C 2.238 178.060 175.800 0.037 0.000 1.082 740 F CA 1.434 59.549 58.000 0.192 0.000 1.360 740 F CB -0.759 38.367 39.000 0.210 0.000 1.041 740 F HN 0.209 nan 8.300 nan 0.000 0.512 741 E N -0.677 119.618 120.200 0.158 0.000 2.150 741 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 741 E C 2.188 178.727 176.600 -0.102 0.000 0.985 741 E CA 1.371 57.793 56.400 0.036 0.000 0.814 741 E CB -0.183 29.527 29.700 0.017 0.000 0.752 741 E HN 0.237 nan 8.360 nan 0.000 0.466 742 S N -0.102 115.448 115.700 -0.250 0.000 2.458 742 S HA 0.058 4.526 4.470 -0.003 0.000 0.223 742 S C 0.387 174.473 174.600 -0.856 0.000 1.019 742 S CA 0.433 58.281 58.200 -0.587 0.000 0.937 742 S CB 0.202 62.920 63.200 -0.803 0.000 0.788 742 S HN 0.116 nan 8.310 nan 0.000 0.511 743 F N 1.695 121.497 119.950 -0.247 0.000 2.523 743 F HA 0.345 4.870 4.527 -0.003 0.000 0.322 743 F C -1.859 173.963 175.800 0.037 0.000 1.361 743 F CA -2.083 55.812 58.000 -0.175 0.000 1.151 743 F CB 1.178 39.938 39.000 -0.400 0.000 1.391 743 F HN -0.010 nan 8.300 nan 0.000 0.566 744 P HA -0.148 nan 4.420 nan 0.000 0.219 744 P C 1.715 179.094 177.300 0.133 0.000 1.146 744 P CA 1.468 64.640 63.100 0.121 0.000 0.808 744 P CB 0.314 32.041 31.700 0.045 0.000 0.779 745 G N 0.311 109.198 108.800 0.145 0.000 2.408 745 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.217 745 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.217 745 G C 1.718 176.740 174.900 0.203 0.000 1.150 745 G CA 0.518 45.701 45.100 0.139 0.000 0.776 745 G HN 0.180 nan 8.290 nan 0.000 0.542 746 V N 0.705 120.793 119.914 0.289 0.000 2.427 746 V HA -0.111 4.007 4.120 -0.003 0.000 0.248 746 V C 2.653 178.977 176.094 0.384 0.000 1.051 746 V CA 2.097 64.628 62.300 0.385 0.000 1.048 746 V CB -0.274 31.841 31.823 0.486 0.000 0.666 746 V HN 0.422 nan 8.190 nan 0.000 0.456 747 K N 0.342 120.907 120.400 0.276 0.000 2.026 747 K HA -0.222 4.095 4.320 -0.003 0.000 0.208 747 K C 2.423 178.946 176.600 -0.127 0.000 1.048 747 K CA 1.660 57.821 56.287 -0.210 0.000 0.929 747 K CB -0.179 32.145 32.500 -0.293 0.000 0.713 747 K HN 0.277 nan 8.250 nan 0.000 0.439 748 R N -0.373 120.128 120.500 0.001 0.000 2.081 748 R HA -0.207 4.131 4.340 -0.003 0.000 0.235 748 R C 2.377 178.692 176.300 0.024 0.000 1.131 748 R CA 1.799 57.900 56.100 0.002 0.000 0.960 748 R CB -0.446 29.876 30.300 0.037 0.000 0.856 748 R HN 0.355 nan 8.270 nan 0.000 0.436 749 Y N 0.637 120.940 120.300 0.005 0.000 2.145 749 Y HA -0.221 4.327 4.550 -0.004 0.000 0.286 749 Y C 2.069 177.974 175.900 0.008 0.000 1.145 749 Y CA 1.676 59.785 58.100 0.015 0.000 1.148 749 Y CB -0.149 38.339 38.460 0.046 0.000 0.981 749 Y HN -0.002 nan 8.280 nan 0.000 0.507 750 M N 0.532 120.030 119.600 -0.171 0.000 2.159 750 M HA -0.185 4.293 4.480 -0.003 0.000 0.263 750 M C 1.941 178.095 176.300 -0.243 0.000 1.063 750 M CA 1.669 56.825 55.300 -0.239 0.000 1.110 750 M CB -1.126 31.467 32.600 -0.011 0.000 1.374 750 M HN 0.439 nan 8.290 nan 0.000 0.411 751 E N -0.035 120.048 120.200 -0.194 0.000 2.046 751 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 751 E C 1.861 178.368 176.600 -0.155 0.000 0.982 751 E CA 0.853 57.160 56.400 -0.154 0.000 0.800 751 E CB -0.096 29.527 29.700 -0.128 0.000 0.756 751 E HN 0.472 nan 8.360 nan 0.000 0.449 752 N N 1.034 119.637 118.700 -0.161 0.000 2.120 752 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 752 N C 1.825 177.220 175.510 -0.190 0.000 1.024 752 N CA 0.671 53.637 53.050 -0.140 0.000 0.852 752 N CB -0.228 38.208 38.487 -0.085 0.000 1.003 752 N HN 0.094 nan 8.380 nan 0.000 0.424 753 I N 0.680 121.047 120.570 -0.338 0.000 2.286 753 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 753 I C 1.854 177.842 176.117 -0.216 0.000 1.115 753 I CA 0.778 61.877 61.300 -0.335 0.000 1.392 753 I CB -0.196 37.422 38.000 -0.638 0.000 1.065 753 I HN -0.143 nan 8.210 nan 0.000 0.418 754 V N 0.285 120.080 119.914 -0.198 0.000 2.358 754 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 754 V C 2.460 178.490 176.094 -0.107 0.000 1.047 754 V CA 2.135 64.358 62.300 -0.129 0.000 1.035 754 V CB -0.791 30.969 31.823 -0.105 0.000 0.658 754 V HN 0.572 nan 8.190 nan 0.000 0.452 755 Q N -0.019 119.716 119.800 -0.108 0.000 2.084 755 Q HA -0.282 4.056 4.340 -0.003 0.000 0.202 755 Q C 2.311 178.253 176.000 -0.096 0.000 0.978 755 Q CA 2.211 57.962 55.803 -0.087 0.000 0.844 755 Q CB -0.146 28.545 28.738 -0.078 0.000 0.898 755 Q HN 0.762 nan 8.270 nan 0.000 0.426 756 E N -0.479 119.651 120.200 -0.117 0.000 2.077 756 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 756 E C 1.826 178.322 176.600 -0.174 0.000 0.989 756 E CA 0.944 57.261 56.400 -0.139 0.000 0.800 756 E CB -0.150 29.467 29.700 -0.138 0.000 0.746 756 E HN 0.480 nan 8.360 nan 0.000 0.452 757 A N 1.562 124.290 122.820 -0.153 0.000 1.933 757 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 757 A C 2.101 179.622 177.584 -0.106 0.000 1.175 757 A CA 1.795 53.746 52.037 -0.143 0.000 0.628 757 A CB -0.472 18.470 19.000 -0.097 0.000 0.814 757 A HN 0.217 nan 8.150 nan 0.000 0.444 758 K N -0.849 119.501 120.400 -0.084 0.000 2.062 758 K HA -0.166 4.152 4.320 -0.003 0.000 0.205 758 K C 2.312 178.879 176.600 -0.055 0.000 1.051 758 K CA 1.357 57.611 56.287 -0.054 0.000 0.941 758 K CB -0.191 32.282 32.500 -0.046 0.000 0.719 758 K HN 0.516 nan 8.250 nan 0.000 0.440 759 Q N 1.145 120.898 119.800 -0.078 0.000 2.046 759 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 759 Q C 1.497 177.446 176.000 -0.086 0.000 0.975 759 Q CA 1.713 57.472 55.803 -0.072 0.000 0.836 759 Q CB 0.141 28.832 28.738 -0.078 0.000 0.896 759 Q HN 0.293 nan 8.270 nan 0.000 0.428 760 K N -1.559 118.736 120.400 -0.175 0.000 2.262 760 K HA 0.072 4.390 4.320 -0.003 0.000 0.200 760 K C 1.107 177.633 176.600 -0.123 0.000 1.049 760 K CA 0.644 56.778 56.287 -0.255 0.000 0.979 760 K CB 0.383 32.477 32.500 -0.677 0.000 0.773 760 K HN 0.457 nan 8.250 nan 0.000 0.474 761 G N 0.891 109.640 108.800 -0.085 0.000 2.176 761 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.232 761 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.232 761 G C -0.185 174.845 174.900 0.218 0.000 0.986 761 G CA 0.529 45.705 45.100 0.127 0.000 0.643 761 G HN 0.389 nan 8.290 nan 0.000 0.522 762 Y N -2.225 118.051 120.300 -0.040 0.000 2.750 762 Y HA 0.732 5.280 4.550 -0.003 0.000 0.335 762 Y C -0.377 175.440 175.900 -0.138 0.000 1.252 762 Y CA -1.232 56.761 58.100 -0.178 0.000 1.064 762 Y CB 0.846 38.979 38.460 -0.546 0.000 1.321 762 Y HN 1.013 nan 8.280 nan 0.000 0.451 763 V N -0.834 119.096 119.914 0.027 0.000 3.001 763 V HA 0.999 5.117 4.120 -0.003 0.000 0.314 763 V C -0.449 175.717 176.094 0.119 0.000 1.099 763 V CA -0.224 62.078 62.300 0.004 0.000 0.989 763 V CB 1.310 33.130 31.823 -0.004 0.000 1.040 763 V HN 1.380 nan 8.190 nan 0.000 0.434 764 T N -0.718 113.901 114.554 0.108 0.000 2.916 764 T HA 0.821 5.169 4.350 -0.003 0.000 0.292 764 T C -0.002 174.747 174.700 0.081 0.000 1.064 764 T CA -0.003 62.167 62.100 0.116 0.000 1.011 764 T CB 1.722 70.700 68.868 0.183 0.000 1.152 764 T HN 1.472 nan 8.240 nan 0.000 0.510 765 T N -0.574 114.011 114.554 0.051 0.000 2.937 765 T HA 0.483 4.831 4.350 -0.003 0.000 0.283 765 T C 1.254 175.940 174.700 -0.025 0.000 1.012 765 T CA -0.816 61.294 62.100 0.015 0.000 0.997 765 T CB 0.967 69.829 68.868 -0.011 0.000 1.136 765 T HN 0.522 nan 8.240 nan 0.000 0.551 766 L N 0.210 121.397 121.223 -0.059 0.000 2.043 766 L HA 0.071 4.409 4.340 -0.003 0.000 0.212 766 L C 1.751 178.455 176.870 -0.277 0.000 1.075 766 L CA 1.787 56.556 54.840 -0.117 0.000 0.752 766 L CB -0.784 41.204 42.059 -0.119 0.000 0.891 766 L HN 0.698 nan 8.230 nan 0.000 0.432 767 L N -0.686 120.388 121.223 -0.247 0.000 2.728 767 L HA 0.143 4.481 4.340 -0.003 0.000 0.235 767 L C 0.132 176.822 176.870 -0.300 0.000 1.197 767 L CA -0.159 54.481 54.840 -0.335 0.000 0.992 767 L CB -0.591 41.379 42.059 -0.149 0.000 1.263 767 L HN 0.428 nan 8.230 nan 0.000 0.484 768 H N -1.388 117.683 119.070 0.001 0.000 3.049 768 H HA -0.153 4.401 4.556 -0.003 0.000 0.250 768 H C 0.885 176.193 175.328 -0.033 0.000 1.219 768 H CA 0.411 56.457 56.048 -0.005 0.000 1.117 768 H CB -1.258 28.502 29.762 -0.003 0.000 1.251 768 H HN 0.434 nan 8.280 nan 0.000 0.338 769 R N 1.571 122.090 120.500 0.033 0.000 2.641 769 R HA 0.377 4.715 4.340 -0.003 0.000 0.269 769 R C 0.754 177.026 176.300 -0.046 0.000 1.074 769 R CA -0.110 55.973 56.100 -0.029 0.000 1.133 769 R CB 0.787 31.060 30.300 -0.045 0.000 1.029 769 R HN 0.478 nan 8.270 nan 0.000 0.488 770 R N 1.763 122.187 120.500 -0.128 0.000 2.808 770 R HA 0.504 4.842 4.340 -0.003 0.000 0.272 770 R C -1.350 174.820 176.300 -0.217 0.000 0.995 770 R CA -1.109 54.884 56.100 -0.178 0.000 0.917 770 R CB 1.653 31.718 30.300 -0.390 0.000 1.217 770 R HN 0.552 nan 8.270 nan 0.000 0.471 771 R N 2.238 122.620 120.500 -0.197 0.000 2.510 771 R HA 0.257 4.595 4.340 -0.003 0.000 0.294 771 R C -1.522 174.697 176.300 -0.135 0.000 1.056 771 R CA -0.632 55.387 56.100 -0.135 0.000 0.918 771 R CB 1.199 31.467 30.300 -0.053 0.000 1.187 771 R HN 0.692 nan 8.270 nan 0.000 0.437 772 Y N 4.038 124.364 120.300 0.045 0.000 2.346 772 Y HA 0.216 4.764 4.550 -0.003 0.000 0.330 772 Y C 0.519 176.437 175.900 0.031 0.000 1.178 772 Y CA -0.092 58.056 58.100 0.080 0.000 1.331 772 Y CB 0.996 39.481 38.460 0.041 0.000 1.253 772 Y HN 0.394 nan 8.280 nan 0.000 0.529 773 L N 6.154 127.476 121.223 0.166 0.000 2.594 773 L HA 0.237 4.575 4.340 -0.003 0.000 0.245 773 L C -1.740 175.164 176.870 0.056 0.000 1.460 773 L CA -1.381 53.494 54.840 0.059 0.000 0.865 773 L CB 1.051 43.112 42.059 0.003 0.000 1.131 773 L HN 0.514 nan 8.230 nan 0.000 0.506 774 P HA -0.165 nan 4.420 nan 0.000 0.218 774 P C 0.510 177.820 177.300 0.016 0.000 1.148 774 P CA 1.143 64.269 63.100 0.044 0.000 0.822 774 P CB 0.440 32.161 31.700 0.035 0.000 0.784 775 D N -0.426 119.974 120.400 -0.001 0.000 2.378 775 D HA -0.075 4.563 4.640 -0.003 0.000 0.222 775 D C 1.736 178.028 176.300 -0.014 0.000 0.980 775 D CA 0.295 54.289 54.000 -0.009 0.000 0.907 775 D CB -0.799 39.987 40.800 -0.025 0.000 0.899 775 D HN 0.160 nan 8.370 nan 0.000 0.527 776 I N 0.703 121.263 120.570 -0.016 0.000 2.700 776 I HA -0.196 3.972 4.170 -0.003 0.000 0.261 776 I C 1.704 177.810 176.117 -0.018 0.000 1.219 776 I CA 1.238 62.524 61.300 -0.024 0.000 1.463 776 I CB -0.077 37.908 38.000 -0.025 0.000 1.092 776 I HN -0.012 nan 8.210 nan 0.000 0.452 777 T N -3.398 111.153 114.554 -0.006 0.000 3.134 777 T HA 0.220 4.568 4.350 -0.003 0.000 0.260 777 T C 0.843 175.547 174.700 0.006 0.000 1.027 777 T CA 0.051 62.151 62.100 -0.000 0.000 0.913 777 T CB -0.460 68.411 68.868 0.004 0.000 1.046 777 T HN 0.197 nan 8.240 nan 0.000 0.553 778 S N 0.887 116.591 115.700 0.005 0.000 2.572 778 S HA 0.271 4.739 4.470 -0.003 0.000 0.279 778 S C 0.969 175.584 174.600 0.024 0.000 1.341 778 S CA -0.559 57.650 58.200 0.015 0.000 1.043 778 S CB 0.614 63.824 63.200 0.017 0.000 0.887 778 S HN 0.368 nan 8.310 nan 0.000 0.516 779 R N 2.335 122.856 120.500 0.034 0.000 2.334 779 R HA 0.268 4.606 4.340 -0.003 0.000 0.220 779 R C 0.257 176.599 176.300 0.069 0.000 0.917 779 R CA 0.003 56.131 56.100 0.048 0.000 1.073 779 R CB -0.218 30.106 30.300 0.040 0.000 1.056 779 R HN 0.533 nan 8.270 nan 0.000 0.506 780 N N 0.432 119.173 118.700 0.067 0.000 2.426 780 N HA -0.036 4.702 4.740 -0.003 0.000 0.257 780 N C 0.321 175.901 175.510 0.116 0.000 1.002 780 N CA -0.108 52.998 53.050 0.093 0.000 0.942 780 N CB 0.493 39.023 38.487 0.072 0.000 1.112 780 N HN -0.001 nan 8.380 nan 0.000 0.499 781 F N 5.350 125.313 119.950 0.022 0.000 2.091 781 F HA -0.247 4.278 4.527 -0.003 0.000 0.299 781 F C 1.591 177.413 175.800 0.037 0.000 1.103 781 F CA 1.887 59.901 58.000 0.024 0.000 1.228 781 F CB -0.026 38.979 39.000 0.009 0.000 0.984 781 F HN 0.624 nan 8.300 nan 0.000 0.477 782 N N -0.474 118.327 118.700 0.169 0.000 2.084 782 N HA -0.181 4.557 4.740 -0.003 0.000 0.190 782 N C 1.808 177.339 175.510 0.035 0.000 1.030 782 N CA 1.454 54.553 53.050 0.081 0.000 0.849 782 N CB -0.242 38.319 38.487 0.123 0.000 1.012 782 N HN 0.148 nan 8.380 nan 0.000 0.423 783 V N 1.275 121.226 119.914 0.061 0.000 2.358 783 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 783 V C 2.347 178.466 176.094 0.041 0.000 1.047 783 V CA 1.485 63.835 62.300 0.084 0.000 1.035 783 V CB -0.505 31.358 31.823 0.066 0.000 0.658 783 V HN 0.289 nan 8.190 nan 0.000 0.452 784 R N 0.062 120.543 120.500 -0.031 0.000 2.081 784 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 784 R C 2.498 178.733 176.300 -0.109 0.000 1.131 784 R CA 1.846 57.902 56.100 -0.072 0.000 0.960 784 R CB -0.306 29.937 30.300 -0.096 0.000 0.856 784 R HN 0.494 nan 8.270 nan 0.000 0.436 785 S N 0.391 115.951 115.700 -0.233 0.000 2.383 785 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 785 S C 1.475 176.096 174.600 0.035 0.000 1.030 785 S CA 1.361 59.426 58.200 -0.224 0.000 1.002 785 S CB -0.388 62.544 63.200 -0.447 0.000 0.829 785 S HN 0.411 nan 8.310 nan 0.000 0.467 786 F N 1.933 121.826 119.950 -0.095 0.000 2.134 786 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 786 F C 2.473 178.256 175.800 -0.027 0.000 1.097 786 F CA 0.692 58.670 58.000 -0.036 0.000 1.264 786 F CB -0.234 38.757 39.000 -0.016 0.000 1.001 786 F HN 0.267 nan 8.300 nan 0.000 0.479 787 A N 0.290 123.132 122.820 0.038 0.000 1.933 787 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 787 A C 1.899 179.467 177.584 -0.026 0.000 1.175 787 A CA 1.773 53.765 52.037 -0.075 0.000 0.628 787 A CB -0.741 18.220 19.000 -0.065 0.000 0.814 787 A HN 0.540 nan 8.150 nan 0.000 0.444 788 E N -0.477 119.721 120.200 -0.004 0.000 2.106 788 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 788 E C 2.287 178.907 176.600 0.033 0.000 0.984 788 E CA 0.915 57.309 56.400 -0.010 0.000 0.806 788 E CB -0.148 29.532 29.700 -0.033 0.000 0.750 788 E HN 0.534 nan 8.360 nan 0.000 0.458 789 R N 0.142 120.700 120.500 0.097 0.000 2.092 789 R HA -0.020 4.318 4.340 -0.003 0.000 0.231 789 R C 2.334 178.712 176.300 0.131 0.000 1.119 789 R CA 1.064 57.253 56.100 0.147 0.000 0.970 789 R CB -0.184 30.250 30.300 0.223 0.000 0.864 789 R HN 0.222 nan 8.270 nan 0.000 0.440 790 M N 0.146 119.797 119.600 0.084 0.000 2.159 790 M HA -0.099 4.379 4.480 -0.003 0.000 0.263 790 M C 2.515 178.830 176.300 0.026 0.000 1.063 790 M CA 1.631 56.945 55.300 0.023 0.000 1.110 790 M CB -0.297 32.242 32.600 -0.101 0.000 1.374 790 M HN 0.209 nan 8.290 nan 0.000 0.411 791 A N 0.236 123.059 122.820 0.005 0.000 1.933 791 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 791 A C 2.097 179.687 177.584 0.009 0.000 1.175 791 A CA 1.570 53.599 52.037 -0.014 0.000 0.628 791 A CB -0.539 18.429 19.000 -0.054 0.000 0.814 791 A HN 0.468 nan 8.150 nan 0.000 0.444 792 M N -0.921 118.702 119.600 0.038 0.000 2.193 792 M HA -0.070 4.408 4.480 -0.003 0.000 0.265 792 M C 2.198 178.629 176.300 0.218 0.000 1.071 792 M CA 1.448 56.810 55.300 0.104 0.000 1.140 792 M CB -0.325 32.346 32.600 0.118 0.000 1.369 792 M HN 0.605 nan 8.290 nan 0.000 0.423 793 N N -0.307 118.496 118.700 0.173 0.000 2.290 793 N HA -0.092 4.646 4.740 -0.003 0.000 0.179 793 N C 1.376 176.968 175.510 0.136 0.000 1.016 793 N CA 1.431 54.589 53.050 0.179 0.000 0.871 793 N CB 0.105 38.704 38.487 0.187 0.000 0.987 793 N HN 0.183 nan 8.380 nan 0.000 0.431 794 T N 1.771 116.385 114.554 0.100 0.000 2.699 794 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 794 T C -0.989 173.756 174.700 0.074 0.000 1.036 794 T CA 1.336 63.478 62.100 0.069 0.000 1.147 794 T CB -1.024 67.867 68.868 0.037 0.000 0.862 794 T HN 0.382 nan 8.240 nan 0.000 0.446 795 P HA 0.050 nan 4.420 nan 0.000 0.218 795 P C 1.295 178.634 177.300 0.065 0.000 1.149 795 P CA 0.823 63.986 63.100 0.104 0.000 0.817 795 P CB -0.119 31.698 31.700 0.194 0.000 0.785 796 I N -0.995 119.622 120.570 0.078 0.000 2.188 796 I HA -0.212 3.956 4.170 -0.003 0.000 0.237 796 I C 2.684 178.814 176.117 0.021 0.000 1.073 796 I CA 1.322 62.639 61.300 0.029 0.000 1.359 796 I CB -0.777 37.255 38.000 0.053 0.000 1.083 796 I HN -0.072 nan 8.210 nan 0.000 0.412 797 Q N 1.101 120.933 119.800 0.054 0.000 2.096 797 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 797 Q C 2.181 178.197 176.000 0.026 0.000 0.982 797 Q CA 2.017 57.848 55.803 0.047 0.000 0.850 797 Q CB -0.279 28.498 28.738 0.065 0.000 0.901 797 Q HN 0.582 nan 8.270 nan 0.000 0.422 798 G N -0.446 108.371 108.800 0.028 0.000 2.418 798 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.217 798 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.217 798 G C 1.468 176.364 174.900 -0.007 0.000 1.158 798 G CA 0.873 45.983 45.100 0.017 0.000 0.771 798 G HN 0.338 nan 8.290 nan 0.000 0.545 799 S N 0.887 116.573 115.700 -0.022 0.000 2.402 799 S HA 0.071 4.539 4.470 -0.003 0.000 0.229 799 S C 2.739 177.284 174.600 -0.092 0.000 1.021 799 S CA 0.992 59.157 58.200 -0.059 0.000 0.974 799 S CB -0.236 62.926 63.200 -0.064 0.000 0.800 799 S HN 0.564 nan 8.310 nan 0.000 0.484 800 A N 1.502 124.270 122.820 -0.087 0.000 1.930 800 A HA 0.148 4.466 4.320 -0.003 0.000 0.217 800 A C 2.309 179.845 177.584 -0.080 0.000 1.175 800 A CA 1.571 53.532 52.037 -0.128 0.000 0.627 800 A CB -0.910 18.034 19.000 -0.093 0.000 0.815 800 A HN 0.499 nan 8.150 nan 0.000 0.443 801 A N 0.169 122.978 122.820 -0.017 0.000 1.898 801 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 801 A C 1.769 179.355 177.584 0.004 0.000 1.181 801 A CA 1.814 53.867 52.037 0.026 0.000 0.620 801 A CB -0.568 18.467 19.000 0.058 0.000 0.819 801 A HN 0.439 nan 8.150 nan 0.000 0.442 802 D N 0.277 120.663 120.400 -0.023 0.000 2.104 802 D HA -0.157 4.480 4.640 -0.003 0.000 0.194 802 D C 1.860 178.131 176.300 -0.049 0.000 0.994 802 D CA 1.393 55.371 54.000 -0.035 0.000 0.830 802 D CB -0.433 40.330 40.800 -0.062 0.000 0.959 802 D HN 0.526 nan 8.370 nan 0.000 0.452 803 I N 0.687 121.203 120.570 -0.090 0.000 2.127 803 I HA -0.239 3.929 4.170 -0.003 0.000 0.241 803 I C 2.573 178.672 176.117 -0.030 0.000 1.075 803 I CA 0.851 62.085 61.300 -0.110 0.000 1.334 803 I CB -0.171 37.682 38.000 -0.246 0.000 1.040 803 I HN -0.022 nan 8.210 nan 0.000 0.405 804 I N 0.602 121.170 120.570 -0.004 0.000 2.546 804 I HA -0.257 3.911 4.170 -0.003 0.000 0.255 804 I C 2.413 178.572 176.117 0.070 0.000 1.163 804 I CA 1.374 62.755 61.300 0.134 0.000 1.457 804 I CB -0.104 38.015 38.000 0.199 0.000 1.092 804 I HN 0.160 nan 8.210 nan 0.000 0.434 805 K N 0.586 121.002 120.400 0.028 0.000 2.057 805 K HA -0.231 4.087 4.320 -0.003 0.000 0.206 805 K C 2.155 178.756 176.600 0.002 0.000 1.050 805 K CA 1.380 57.672 56.287 0.007 0.000 0.935 805 K CB -0.119 32.385 32.500 0.007 0.000 0.715 805 K HN 0.227 nan 8.250 nan 0.000 0.439 806 K N 0.880 121.281 120.400 0.002 0.000 2.097 806 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 806 K C 2.060 178.665 176.600 0.007 0.000 1.050 806 K CA 1.087 57.372 56.287 -0.003 0.000 0.938 806 K CB -0.051 32.440 32.500 -0.014 0.000 0.718 806 K HN 0.105 nan 8.250 nan 0.000 0.442 807 A N 1.187 124.029 122.820 0.036 0.000 1.940 807 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 807 A C 2.098 179.689 177.584 0.012 0.000 1.176 807 A CA 1.748 53.814 52.037 0.047 0.000 0.631 807 A CB -0.465 18.612 19.000 0.128 0.000 0.814 807 A HN 0.352 nan 8.150 nan 0.000 0.446 808 M N -0.842 118.761 119.600 0.006 0.000 2.117 808 M HA -0.079 4.399 4.480 -0.003 0.000 0.262 808 M C 2.078 178.363 176.300 -0.024 0.000 1.065 808 M CA 1.510 56.799 55.300 -0.018 0.000 1.114 808 M CB -0.487 32.092 32.600 -0.035 0.000 1.361 808 M HN 0.393 nan 8.290 nan 0.000 0.408 809 I N 0.189 120.747 120.570 -0.021 0.000 2.179 809 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 809 I C 1.869 177.972 176.117 -0.024 0.000 1.088 809 I CA 1.170 62.456 61.300 -0.023 0.000 1.357 809 I CB -0.575 37.413 38.000 -0.020 0.000 1.051 809 I HN 0.249 nan 8.210 nan 0.000 0.409 810 D N 0.679 121.066 120.400 -0.021 0.000 2.117 810 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 810 D C 2.003 178.282 176.300 -0.036 0.000 0.987 810 D CA 1.099 55.084 54.000 -0.025 0.000 0.829 810 D CB -0.354 40.434 40.800 -0.020 0.000 0.961 810 D HN 0.162 nan 8.370 nan 0.000 0.460 811 L N 1.271 122.471 121.223 -0.038 0.000 2.017 811 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 811 L C 1.563 178.401 176.870 -0.054 0.000 1.073 811 L CA 1.755 56.562 54.840 -0.055 0.000 0.745 811 L CB -0.851 41.174 42.059 -0.056 0.000 0.894 811 L HN -0.134 nan 8.230 nan 0.000 0.432 812 N N -0.103 118.573 118.700 -0.040 0.000 2.223 812 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 812 N C 1.788 177.277 175.510 -0.036 0.000 1.016 812 N CA 1.455 54.486 53.050 -0.033 0.000 0.863 812 N CB -0.411 38.062 38.487 -0.023 0.000 0.983 812 N HN 0.560 nan 8.380 nan 0.000 0.429 813 A N 0.766 123.564 122.820 -0.037 0.000 1.898 813 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 813 A C 2.147 179.705 177.584 -0.044 0.000 1.181 813 A CA 1.023 53.038 52.037 -0.036 0.000 0.620 813 A CB -0.182 18.799 19.000 -0.033 0.000 0.819 813 A HN 0.073 nan 8.150 nan 0.000 0.442 814 R N -0.219 120.249 120.500 -0.053 0.000 2.075 814 R HA 0.000 4.338 4.340 -0.003 0.000 0.232 814 R C 2.056 178.311 176.300 -0.075 0.000 1.126 814 R CA 1.103 57.164 56.100 -0.065 0.000 0.963 814 R CB -1.097 29.157 30.300 -0.077 0.000 0.858 814 R HN 0.596 nan 8.270 nan 0.000 0.435 815 L N 0.613 121.789 121.223 -0.078 0.000 2.083 815 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 815 L C 2.658 179.489 176.870 -0.064 0.000 1.083 815 L CA 1.402 56.191 54.840 -0.085 0.000 0.752 815 L CB -0.400 41.612 42.059 -0.077 0.000 0.899 815 L HN 0.171 nan 8.230 nan 0.000 0.433 816 K N 0.443 120.815 120.400 -0.047 0.000 2.057 816 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 816 K C 1.929 178.504 176.600 -0.041 0.000 1.050 816 K CA 1.323 57.589 56.287 -0.036 0.000 0.935 816 K CB 0.065 32.548 32.500 -0.029 0.000 0.715 816 K HN 0.316 nan 8.250 nan 0.000 0.439 817 E N 0.290 120.463 120.200 -0.045 0.000 2.118 817 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 817 E C 1.543 178.113 176.600 -0.050 0.000 0.992 817 E CA 0.949 57.322 56.400 -0.044 0.000 0.804 817 E CB 0.095 29.768 29.700 -0.045 0.000 0.741 817 E HN 0.304 nan 8.360 nan 0.000 0.458 818 E N 0.356 120.519 120.200 -0.063 0.000 2.489 818 E HA 0.014 4.362 4.350 -0.003 0.000 0.193 818 E C 0.035 176.592 176.600 -0.071 0.000 1.057 818 E CA 0.044 56.400 56.400 -0.072 0.000 0.866 818 E CB 0.186 29.829 29.700 -0.094 0.000 0.916 818 E HN 0.067 nan 8.360 nan 0.000 0.500 819 R N 0.078 120.543 120.500 -0.059 0.000 3.416 819 R HA -0.176 4.162 4.340 -0.003 0.000 0.263 819 R C -0.306 175.954 176.300 -0.067 0.000 1.053 819 R CA 0.265 56.334 56.100 -0.050 0.000 0.705 819 R CB -2.443 27.833 30.300 -0.040 0.000 1.124 819 R HN 0.153 nan 8.270 nan 0.000 0.444 820 L N 0.089 121.257 121.223 -0.091 0.000 2.418 820 L HA 0.086 4.424 4.340 -0.003 0.000 0.265 820 L C 1.768 178.570 176.870 -0.115 0.000 1.143 820 L CA -0.095 54.665 54.840 -0.134 0.000 0.809 820 L CB 0.756 42.707 42.059 -0.180 0.000 1.124 820 L HN 0.280 nan 8.230 nan 0.000 0.456 821 Q N 1.568 121.268 119.800 -0.166 0.000 2.432 821 Q HA 0.132 4.470 4.340 -0.003 0.000 0.205 821 Q C 0.556 176.439 176.000 -0.194 0.000 0.945 821 Q CA -0.027 55.713 55.803 -0.104 0.000 0.924 821 Q CB 0.272 28.943 28.738 -0.112 0.000 1.016 821 Q HN 0.767 nan 8.270 nan 0.000 0.503 822 A N 2.447 125.063 122.820 -0.340 0.000 2.531 822 A HA 0.059 4.377 4.320 -0.003 0.000 0.236 822 A C -0.138 177.346 177.584 -0.167 0.000 1.062 822 A CA 0.305 52.111 52.037 -0.385 0.000 0.760 822 A CB -0.142 18.637 19.000 -0.368 0.000 0.995 822 A HN 0.433 nan 8.150 nan 0.000 0.501 823 H N 0.033 119.093 119.070 -0.016 0.000 3.046 823 H HA 0.512 5.066 4.556 -0.003 0.000 0.361 823 H C -1.422 173.915 175.328 0.016 0.000 1.235 823 H CA -1.183 54.874 56.048 0.014 0.000 1.146 823 H CB 0.590 30.394 29.762 0.069 0.000 1.859 823 H HN 0.492 nan 8.280 nan 0.000 0.548 824 L N 2.097 123.437 121.223 0.194 0.000 2.456 824 L HA 0.008 4.346 4.340 -0.003 0.000 0.272 824 L C 0.946 177.913 176.870 0.161 0.000 1.189 824 L CA -0.074 54.834 54.840 0.114 0.000 0.846 824 L CB 0.566 42.647 42.059 0.037 0.000 1.111 824 L HN 0.590 nan 8.230 nan 0.000 0.475 825 L N 3.086 124.367 121.223 0.097 0.000 2.586 825 L HA 0.347 4.685 4.340 -0.003 0.000 0.204 825 L C -0.032 176.882 176.870 0.074 0.000 1.053 825 L CA 0.193 55.081 54.840 0.079 0.000 0.856 825 L CB 0.441 42.509 42.059 0.016 0.000 1.192 825 L HN 0.417 nan 8.230 nan 0.000 0.484 826 L N -0.707 120.516 121.223 0.000 0.000 2.409 826 L HA 0.489 4.827 4.340 -0.003 0.000 0.255 826 L C -1.083 175.769 176.870 -0.029 0.000 1.027 826 L CA -0.543 54.334 54.840 0.061 0.000 0.834 826 L CB 2.314 44.339 42.059 -0.056 0.000 1.426 826 L HN -0.075 nan 8.230 nan 0.000 0.411 827 Q N 1.263 121.040 119.800 -0.040 0.000 2.304 827 Q HA 0.474 4.812 4.340 -0.003 0.000 0.270 827 Q C -1.852 174.125 176.000 -0.039 0.000 1.035 827 Q CA -0.402 55.348 55.803 -0.088 0.000 0.781 827 Q CB 2.752 31.355 28.738 -0.224 0.000 1.261 827 Q HN 0.509 nan 8.270 nan 0.000 0.444 828 V N 6.273 126.165 119.914 -0.037 0.000 2.454 828 V HA 0.227 4.345 4.120 -0.003 0.000 0.255 828 V C 0.202 176.206 176.094 -0.150 0.000 1.009 828 V CA -0.305 61.897 62.300 -0.163 0.000 1.149 828 V CB -0.224 31.626 31.823 0.045 0.000 1.418 828 V HN 0.926 nan 8.190 nan 0.000 0.567 829 H N 1.599 120.754 119.070 0.140 0.000 4.919 829 H HA -0.209 4.345 4.556 -0.004 0.000 0.068 829 H C 1.232 176.643 175.328 0.139 0.000 0.578 829 H CA 2.223 58.348 56.048 0.129 0.000 1.013 829 H CB -0.905 28.939 29.762 0.136 0.000 0.454 829 H HN 0.823 nan 8.280 nan 0.000 0.774 830 D N 1.620 122.188 120.400 0.279 0.000 2.582 830 D HA 0.176 4.814 4.640 -0.003 0.000 0.246 830 D C 0.251 176.722 176.300 0.286 0.000 1.334 830 D CA 0.436 54.621 54.000 0.308 0.000 0.805 830 D CB 0.487 41.448 40.800 0.268 0.000 1.087 830 D HN 0.743 nan 8.370 nan 0.000 0.499 831 E N 0.098 120.409 120.200 0.184 0.000 2.383 831 E HA 0.583 4.931 4.350 -0.003 0.000 0.275 831 E C -1.267 175.377 176.600 0.073 0.000 0.918 831 E CA -1.068 55.401 56.400 0.114 0.000 0.764 831 E CB 2.001 31.782 29.700 0.135 0.000 1.252 831 E HN -0.049 nan 8.360 nan 0.000 0.449 832 L N 2.409 123.659 121.223 0.045 0.000 2.362 832 L HA 0.513 4.851 4.340 -0.003 0.000 0.275 832 L C -0.812 176.085 176.870 0.045 0.000 0.998 832 L CA -1.286 53.570 54.840 0.028 0.000 0.820 832 L CB 1.534 43.602 42.059 0.016 0.000 1.270 832 L HN 0.537 nan 8.230 nan 0.000 0.415 833 I N 4.461 125.025 120.570 -0.009 0.000 2.378 833 I HA 0.510 4.678 4.170 -0.003 0.000 0.291 833 I C -0.192 175.913 176.117 -0.021 0.000 0.992 833 I CA -0.404 60.859 61.300 -0.061 0.000 1.154 833 I CB 1.498 39.306 38.000 -0.321 0.000 1.315 833 I HN 0.398 nan 8.210 nan 0.000 0.448 834 L N 5.575 126.833 121.223 0.059 0.000 2.257 834 L HA 0.633 4.971 4.340 -0.003 0.000 0.257 834 L C -0.029 176.876 176.870 0.059 0.000 1.033 834 L CA -0.573 54.299 54.840 0.054 0.000 0.835 834 L CB 1.568 43.637 42.059 0.017 0.000 1.398 834 L HN 0.667 nan 8.230 nan 0.000 0.429 835 E N 0.182 120.386 120.200 0.007 0.000 2.340 835 E HA 0.923 5.271 4.350 -0.003 0.000 0.273 835 E C -1.559 174.954 176.600 -0.145 0.000 0.891 835 E CA -1.096 55.339 56.400 0.058 0.000 0.757 835 E CB 2.588 32.411 29.700 0.204 0.000 1.231 835 E HN 0.740 nan 8.360 nan 0.000 0.439 836 A N 2.140 124.813 122.820 -0.246 0.000 2.566 836 A HA 0.605 4.923 4.320 -0.003 0.000 0.290 836 A C -2.991 173.921 177.584 -1.121 0.000 1.071 836 A CA -1.392 50.089 52.037 -0.927 0.000 0.658 836 A CB 1.105 19.718 19.000 -0.645 0.000 1.285 836 A HN 0.498 nan 8.150 nan 0.000 0.427 837 P HA 0.082 nan 4.420 nan 0.000 0.267 837 P C 0.502 177.510 177.300 -0.485 0.000 1.200 837 P CA 0.122 62.587 63.100 -1.058 0.000 0.772 837 P CB 0.522 31.777 31.700 -0.742 0.000 0.855 838 K N 2.053 122.310 120.400 -0.239 0.000 2.211 838 K HA -0.196 4.122 4.320 -0.003 0.000 0.204 838 K C 0.757 177.252 176.600 -0.174 0.000 1.047 838 K CA 1.728 57.931 56.287 -0.140 0.000 0.935 838 K CB -0.402 32.085 32.500 -0.021 0.000 0.728 838 K HN 0.276 nan 8.250 nan 0.000 0.452 839 E N 1.263 121.354 120.200 -0.182 0.000 2.478 839 E HA -0.071 4.277 4.350 -0.003 0.000 0.198 839 E C 0.880 177.357 176.600 -0.205 0.000 1.046 839 E CA 0.795 57.100 56.400 -0.159 0.000 0.870 839 E CB 0.183 29.807 29.700 -0.126 0.000 0.818 839 E HN 0.496 nan 8.360 nan 0.000 0.527 840 E N -0.530 119.500 120.200 -0.285 0.000 2.481 840 E HA 0.072 4.420 4.350 -0.003 0.000 0.198 840 E C 1.231 177.625 176.600 -0.343 0.000 1.027 840 E CA -0.176 56.038 56.400 -0.310 0.000 0.900 840 E CB 0.220 29.693 29.700 -0.379 0.000 0.993 840 E HN 0.190 nan 8.360 nan 0.000 0.482 841 M N 0.856 120.243 119.600 -0.355 0.000 2.080 841 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 841 M C 1.836 177.943 176.300 -0.322 0.000 1.068 841 M CA 1.708 56.740 55.300 -0.447 0.000 1.109 841 M CB -0.847 31.330 32.600 -0.705 0.000 1.342 841 M HN 0.141 nan 8.290 nan 0.000 0.405 842 E N -0.586 119.486 120.200 -0.214 0.000 2.085 842 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 842 E C 2.234 178.742 176.600 -0.153 0.000 0.994 842 E CA 0.894 57.222 56.400 -0.119 0.000 0.801 842 E CB -0.150 29.507 29.700 -0.072 0.000 0.743 842 E HN 0.480 nan 8.360 nan 0.000 0.453 843 R N 0.182 120.564 120.500 -0.197 0.000 2.092 843 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 843 R C 2.296 178.422 176.300 -0.289 0.000 1.119 843 R CA 0.704 56.678 56.100 -0.209 0.000 0.970 843 R CB -0.235 29.943 30.300 -0.203 0.000 0.864 843 R HN 0.109 nan 8.270 nan 0.000 0.440 844 L N 0.287 121.264 121.223 -0.411 0.000 2.083 844 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 844 L C 2.377 178.889 176.870 -0.595 0.000 1.083 844 L CA 1.362 55.803 54.840 -0.664 0.000 0.752 844 L CB -0.726 40.676 42.059 -1.095 0.000 0.899 844 L HN 0.223 nan 8.230 nan 0.000 0.433 845 C N -1.009 118.103 119.300 -0.313 0.000 2.411 845 C HA -0.165 4.293 4.460 -0.003 0.000 0.279 845 C C 2.876 177.602 174.990 -0.439 0.000 1.288 845 C CA 0.786 59.639 59.018 -0.276 0.000 1.764 845 C CB -0.899 26.841 27.740 -0.000 0.000 1.974 845 C HN 0.467 nan 8.230 nan 0.000 0.498 846 R N -0.907 119.428 120.500 -0.275 0.000 2.123 846 R HA 0.091 4.429 4.340 -0.003 0.000 0.209 846 R C 2.029 178.204 176.300 -0.208 0.000 1.078 846 R CA 0.429 56.403 56.100 -0.209 0.000 1.028 846 R CB -0.387 29.832 30.300 -0.134 0.000 0.939 846 R HN 0.337 nan 8.270 nan 0.000 0.463 847 L N 0.717 121.800 121.223 -0.234 0.000 2.023 847 L HA -0.088 4.250 4.340 -0.003 0.000 0.205 847 L C 1.959 178.705 176.870 -0.208 0.000 1.073 847 L CA 1.605 56.320 54.840 -0.209 0.000 0.745 847 L CB -0.341 41.583 42.059 -0.224 0.000 0.900 847 L HN -0.113 nan 8.230 nan 0.000 0.435 848 V N 0.533 120.284 119.914 -0.272 0.000 2.255 848 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 848 V C -0.052 175.965 176.094 -0.128 0.000 1.051 848 V CA 2.317 64.501 62.300 -0.193 0.000 1.018 848 V CB -1.947 29.766 31.823 -0.183 0.000 0.641 848 V HN 0.353 nan 8.190 nan 0.000 0.445 849 P HA -0.167 nan 4.420 nan 0.000 0.215 849 P C 1.650 178.897 177.300 -0.088 0.000 1.153 849 P CA 1.531 64.565 63.100 -0.110 0.000 0.853 849 P CB 0.070 31.694 31.700 -0.127 0.000 0.788 850 E N -0.183 119.961 120.200 -0.093 0.000 2.058 850 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 850 E C 1.846 178.416 176.600 -0.050 0.000 0.997 850 E CA 1.334 57.696 56.400 -0.062 0.000 0.801 850 E CB -1.251 28.407 29.700 -0.070 0.000 0.746 850 E HN -0.094 nan 8.360 nan 0.000 0.450 851 V N 0.531 120.406 119.914 -0.066 0.000 2.343 851 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 851 V C 2.459 178.541 176.094 -0.019 0.000 1.051 851 V CA 2.173 64.444 62.300 -0.048 0.000 1.036 851 V CB -0.489 31.296 31.823 -0.064 0.000 0.654 851 V HN 0.363 nan 8.190 nan 0.000 0.451 852 M N -0.761 118.813 119.600 -0.043 0.000 2.132 852 M HA -0.166 4.312 4.480 -0.003 0.000 0.263 852 M C 2.166 178.535 176.300 0.115 0.000 1.065 852 M CA 1.754 57.043 55.300 -0.019 0.000 1.122 852 M CB -0.438 31.984 32.600 -0.298 0.000 1.365 852 M HN 0.338 nan 8.290 nan 0.000 0.411 853 E N -0.162 120.066 120.200 0.047 0.000 2.204 853 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 853 E C 1.591 178.228 176.600 0.061 0.000 0.989 853 E CA 0.685 57.140 56.400 0.092 0.000 0.824 853 E CB 0.122 29.845 29.700 0.038 0.000 0.756 853 E HN 0.443 nan 8.360 nan 0.000 0.477 854 Q N -0.713 119.106 119.800 0.031 0.000 2.247 854 Q HA 0.217 4.555 4.340 -0.003 0.000 0.204 854 Q C 1.582 177.585 176.000 0.005 0.000 0.872 854 Q CA 0.206 56.014 55.803 0.009 0.000 0.951 854 Q CB 0.850 29.585 28.738 -0.006 0.000 1.099 854 Q HN 0.185 nan 8.270 nan 0.000 0.501 855 A N 1.057 123.894 122.820 0.028 0.000 1.892 855 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 855 A C 1.318 178.890 177.584 -0.021 0.000 1.188 855 A CA 1.853 53.899 52.037 0.014 0.000 0.631 855 A CB -0.179 18.852 19.000 0.052 0.000 0.822 855 A HN 0.242 nan 8.150 nan 0.000 0.447 856 V N -5.212 114.677 119.914 -0.042 0.000 3.130 856 V HA 0.726 4.844 4.120 -0.003 0.000 0.310 856 V C -0.646 175.398 176.094 -0.084 0.000 1.158 856 V CA -0.534 61.719 62.300 -0.078 0.000 1.029 856 V CB 1.698 33.444 31.823 -0.128 0.000 1.057 856 V HN 0.032 nan 8.190 nan 0.000 0.436 857 T N 4.081 118.581 114.554 -0.090 0.000 2.772 857 T HA 0.713 5.061 4.350 -0.003 0.000 0.288 857 T C -0.303 174.321 174.700 -0.127 0.000 0.994 857 T CA -0.185 61.870 62.100 -0.076 0.000 0.951 857 T CB 0.622 69.470 68.868 -0.033 0.000 0.933 857 T HN 0.632 nan 8.240 nan 0.000 0.447 858 L N 2.283 123.418 121.223 -0.147 0.000 2.298 858 L HA 0.564 4.902 4.340 -0.003 0.000 0.268 858 L C 1.672 178.585 176.870 0.072 0.000 1.010 858 L CA -1.193 53.519 54.840 -0.213 0.000 0.812 858 L CB 1.241 43.089 42.059 -0.352 0.000 1.331 858 L HN 0.517 nan 8.230 nan 0.000 0.450 859 R N -0.157 120.550 120.500 0.345 0.000 2.280 859 R HA 0.018 4.356 4.340 -0.003 0.000 0.207 859 R C -0.097 176.270 176.300 0.112 0.000 1.043 859 R CA 0.433 56.651 56.100 0.197 0.000 1.006 859 R CB -0.107 30.285 30.300 0.153 0.000 0.885 859 R HN 0.503 nan 8.270 nan 0.000 0.467 860 V N -2.486 117.479 119.914 0.084 0.000 3.001 860 V HA 0.575 4.693 4.120 -0.003 0.000 0.314 860 V C -2.766 173.327 176.094 -0.001 0.000 1.099 860 V CA -3.263 59.070 62.300 0.054 0.000 0.989 860 V CB 2.137 33.994 31.823 0.057 0.000 1.040 860 V HN -0.200 nan 8.190 nan 0.000 0.434 861 P HA 0.412 nan 4.420 nan 0.000 0.272 861 P C -1.143 176.133 177.300 -0.041 0.000 1.230 861 P CA -0.304 62.795 63.100 -0.000 0.000 0.788 861 P CB 0.416 32.134 31.700 0.030 0.000 0.949 862 L N 2.042 123.256 121.223 -0.015 0.000 2.317 862 L HA 0.478 4.816 4.340 -0.003 0.000 0.281 862 L C 0.193 177.103 176.870 0.067 0.000 1.024 862 L CA -0.333 54.514 54.840 0.011 0.000 0.810 862 L CB 0.874 42.969 42.059 0.061 0.000 1.240 862 L HN 0.275 nan 8.230 nan 0.000 0.427 863 K N 2.782 123.234 120.400 0.088 0.000 2.345 863 K HA 0.741 5.059 4.320 -0.003 0.000 0.255 863 K C -1.791 174.863 176.600 0.089 0.000 0.934 863 K CA -0.554 55.780 56.287 0.078 0.000 0.801 863 K CB 1.776 34.313 32.500 0.061 0.000 1.137 863 K HN 0.377 nan 8.250 nan 0.000 0.424 864 V N 3.841 123.777 119.914 0.036 0.000 2.531 864 V HA 0.277 4.395 4.120 -0.003 0.000 0.301 864 V C -0.740 175.379 176.094 0.042 0.000 1.034 864 V CA -0.953 61.329 62.300 -0.031 0.000 0.865 864 V CB 1.765 33.500 31.823 -0.147 0.000 0.995 864 V HN 0.835 nan 8.190 nan 0.000 0.424 865 D N 3.121 123.515 120.400 -0.010 0.000 2.277 865 D HA 0.638 5.276 4.640 -0.003 0.000 0.250 865 D C -0.901 175.296 176.300 -0.172 0.000 1.032 865 D CA 0.156 54.082 54.000 -0.123 0.000 0.947 865 D CB 2.176 42.894 40.800 -0.136 0.000 1.159 865 D HN 0.609 nan 8.370 nan 0.000 0.460 866 Y N -2.203 117.757 120.300 -0.566 0.000 2.581 866 Y HA 0.594 5.142 4.550 -0.003 0.000 0.337 866 Y C -0.997 174.279 175.900 -1.039 0.000 1.108 866 Y CA -0.965 56.727 58.100 -0.680 0.000 1.033 866 Y CB 1.563 39.776 38.460 -0.412 0.000 1.318 866 Y HN 0.286 nan 8.280 nan 0.000 0.459 867 H N 1.081 119.956 119.070 -0.325 0.000 3.037 867 H HA 0.483 5.037 4.556 -0.003 0.000 0.355 867 H C -1.767 173.424 175.328 -0.227 0.000 1.263 867 H CA -0.981 54.902 56.048 -0.275 0.000 1.129 867 H CB 2.698 32.320 29.762 -0.233 0.000 1.861 867 H HN 0.900 nan 8.280 nan 0.000 0.546 868 Y N -1.346 118.935 120.300 -0.031 0.000 2.597 868 Y HA 0.730 5.278 4.550 -0.003 0.000 0.340 868 Y C -0.455 175.494 175.900 0.081 0.000 1.097 868 Y CA -0.742 57.372 58.100 0.023 0.000 1.037 868 Y CB 1.707 40.242 38.460 0.126 0.000 1.305 868 Y HN 0.966 nan 8.280 nan 0.000 0.463 869 G N 0.039 109.012 108.800 0.289 0.000 2.488 869 G HA2 0.347 4.305 3.960 -0.003 0.000 0.301 869 G HA3 0.347 4.305 3.960 -0.003 0.000 0.301 869 G C -0.614 174.424 174.900 0.230 0.000 1.339 869 G CA -0.438 44.778 45.100 0.193 0.000 0.803 869 G HN 0.638 nan 8.290 nan 0.000 0.482 870 S N -0.811 115.001 115.700 0.186 0.000 2.423 870 S HA 0.130 4.598 4.470 -0.003 0.000 0.231 870 S C 1.285 176.002 174.600 0.195 0.000 1.014 870 S CA 1.704 60.011 58.200 0.178 0.000 0.965 870 S CB -0.291 62.993 63.200 0.140 0.000 0.785 870 S HN 1.303 nan 8.310 nan 0.000 0.495 871 T N -3.682 111.009 114.554 0.229 0.000 2.865 871 T HA 0.337 4.685 4.350 -0.003 0.000 0.294 871 T C 0.008 174.936 174.700 0.379 0.000 1.119 871 T CA -0.817 61.455 62.100 0.287 0.000 1.007 871 T CB 0.830 69.860 68.868 0.271 0.000 1.225 871 T HN 0.139 nan 8.240 nan 0.000 0.515 872 W N 0.494 121.922 121.300 0.213 0.000 2.342 872 W HA -0.111 4.547 4.660 -0.003 0.000 0.297 872 W C 1.916 178.520 176.519 0.143 0.000 1.213 872 W CA 1.073 58.518 57.345 0.167 0.000 1.251 872 W CB -1.142 28.419 29.460 0.169 0.000 1.136 872 W HN 0.906 nan 8.180 nan 0.000 0.526 873 Y N 1.642 122.062 120.300 0.199 0.000 2.165 873 Y HA -0.263 4.285 4.550 -0.003 0.000 0.286 873 Y C 2.139 178.052 175.900 0.020 0.000 1.155 873 Y CA 2.657 60.764 58.100 0.012 0.000 1.164 873 Y CB -0.621 37.847 38.460 0.013 0.000 0.978 873 Y HN -0.131 nan 8.280 nan 0.000 0.513 874 D N 0.292 120.807 120.400 0.193 0.000 2.312 874 D HA 0.001 4.639 4.640 -0.003 0.000 0.211 874 D C 0.899 177.190 176.300 -0.016 0.000 0.964 874 D CA 0.945 54.980 54.000 0.058 0.000 0.877 874 D CB -0.199 40.691 40.800 0.151 0.000 0.924 874 D HN 0.364 nan 8.370 nan 0.000 0.515 875 A N 1.814 124.679 122.820 0.075 0.000 3.029 875 A HA 0.142 4.460 4.320 -0.003 0.000 0.251 875 A C 0.598 178.167 177.584 -0.025 0.000 1.749 875 A CA -0.109 51.981 52.037 0.087 0.000 1.386 875 A CB -0.752 18.381 19.000 0.222 0.000 1.043 875 A HN 0.200 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.262 120.400 -0.229 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.952 56.287 -0.559 0.000 0.838 876 K CB 0.000 32.209 32.500 -0.485 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543