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 2hhs_1_A DATA FIRST_RESID 297 DATA SEQUENCE KKMAFTLADR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 297 K C 0.000 176.602 176.600 0.004 0.000 0.988 297 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 297 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 298 K N 1.536 121.938 120.400 0.004 0.000 2.494 298 K HA 0.604 4.922 4.320 -0.003 0.000 0.273 298 K C 0.558 177.180 176.600 0.037 0.000 0.970 298 K CA 0.808 57.108 56.287 0.022 0.000 0.963 298 K CB 0.271 32.773 32.500 0.004 0.000 0.913 298 K HN 1.230 nan 8.250 nan 0.000 0.502 299 M N 2.215 121.869 119.600 0.090 0.000 2.188 299 M HA 0.518 4.996 4.480 -0.003 0.000 0.357 299 M C 0.281 176.673 176.300 0.153 0.000 1.204 299 M CA -0.440 54.931 55.300 0.119 0.000 1.095 299 M CB 1.286 33.975 32.600 0.148 0.000 1.604 299 M HN 0.810 nan 8.290 nan 0.000 0.464 300 A N 5.227 128.084 122.820 0.063 0.000 2.425 300 A HA 0.631 4.949 4.320 -0.003 0.000 0.249 300 A C -0.840 176.790 177.584 0.077 0.000 1.084 300 A CA -0.164 51.855 52.037 -0.029 0.000 0.781 300 A CB -0.182 18.784 19.000 -0.057 0.000 1.019 300 A HN 0.917 nan 8.150 nan 0.000 0.490 301 F N -1.435 118.459 119.950 -0.094 0.000 2.770 301 F HA 0.583 5.107 4.527 -0.005 0.000 0.313 301 F C -0.683 175.060 175.800 -0.096 0.000 1.154 301 F CA -0.811 57.109 58.000 -0.133 0.000 0.923 301 F CB 0.802 39.750 39.000 -0.087 0.000 1.301 301 F HN 0.304 nan 8.300 nan 0.000 0.449 302 T N 3.108 117.736 114.554 0.123 0.000 2.744 302 T HA 0.411 4.759 4.350 -0.003 0.000 0.291 302 T C -0.476 174.446 174.700 0.370 0.000 0.957 302 T CA -0.309 61.867 62.100 0.128 0.000 1.002 302 T CB 0.975 69.923 68.868 0.134 0.000 0.919 302 T HN 0.755 nan 8.240 nan 0.000 0.468 303 L N 4.118 125.508 121.223 0.279 0.000 2.375 303 L HA 0.518 4.856 4.340 -0.003 0.000 0.276 303 L C 0.632 177.651 176.870 0.248 0.000 1.162 303 L CA -0.563 54.514 54.840 0.394 0.000 0.991 303 L CB -0.328 41.906 42.059 0.293 0.000 1.315 303 L HN 0.719 nan 8.230 nan 0.000 0.431 304 A N 2.787 125.749 122.820 0.236 0.000 2.425 304 A HA 0.149 4.467 4.320 -0.003 0.000 0.249 304 A C 0.892 178.510 177.584 0.056 0.000 1.084 304 A CA -0.162 51.946 52.037 0.118 0.000 0.781 304 A CB 0.234 19.280 19.000 0.075 0.000 1.019 304 A HN 0.803 nan 8.150 nan 0.000 0.490 305 D N 0.888 121.302 120.400 0.023 0.000 2.389 305 D HA 0.051 4.689 4.640 -0.003 0.000 0.206 305 D C 0.426 176.702 176.300 -0.039 0.000 1.055 305 D CA 0.152 54.153 54.000 0.001 0.000 0.856 305 D CB 0.203 41.010 40.800 0.010 0.000 0.957 305 D HN 0.714 nan 8.370 nan 0.000 0.509 306 R N -0.787 119.679 120.500 -0.057 0.000 2.710 306 R HA 0.532 4.871 4.340 -0.003 0.000 0.270 306 R C -1.441 174.782 176.300 -0.129 0.000 1.021 306 R CA -0.938 55.109 56.100 -0.088 0.000 0.889 306 R CB 1.235 31.498 30.300 -0.061 0.000 1.243 306 R HN -0.214 nan 8.270 nan 0.000 0.464 307 V N 1.809 121.629 119.914 -0.157 0.000 2.555 307 V HA 0.306 4.424 4.120 -0.003 0.000 0.286 307 V C 0.520 176.513 176.094 -0.169 0.000 1.044 307 V CA 0.203 62.385 62.300 -0.197 0.000 1.026 307 V CB 1.078 32.802 31.823 -0.165 0.000 0.981 307 V HN 0.966 nan 8.190 nan 0.000 0.480 308 T N 0.170 114.585 114.554 -0.233 0.000 2.930 308 T HA 0.406 4.754 4.350 -0.003 0.000 0.290 308 T C 0.787 175.333 174.700 -0.256 0.000 1.052 308 T CA -0.486 61.488 62.100 -0.209 0.000 1.017 308 T CB 1.920 70.667 68.868 -0.201 0.000 1.137 308 T HN 0.662 nan 8.240 nan 0.000 0.511 309 E N 0.429 120.506 120.200 -0.204 0.000 2.110 309 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 309 E C 1.758 178.185 176.600 -0.288 0.000 0.988 309 E CA 1.671 57.948 56.400 -0.205 0.000 0.804 309 E CB -0.076 29.539 29.700 -0.142 0.000 0.745 309 E HN 0.880 nan 8.360 nan 0.000 0.458 310 E N -0.192 119.795 120.200 -0.355 0.000 2.409 310 E HA -0.180 4.168 4.350 -0.003 0.000 0.198 310 E C 1.714 178.057 176.600 -0.429 0.000 1.024 310 E CA 0.793 56.907 56.400 -0.476 0.000 0.861 310 E CB -0.189 29.224 29.700 -0.478 0.000 0.788 310 E HN 0.378 nan 8.360 nan 0.000 0.521 311 M N 0.582 119.813 119.600 -0.616 0.000 2.556 311 M HA 0.122 4.600 4.480 -0.003 0.000 0.245 311 M C 0.828 176.691 176.300 -0.729 0.000 1.128 311 M CA 0.602 55.429 55.300 -0.787 0.000 1.069 311 M CB 0.344 32.437 32.600 -0.844 0.000 1.469 311 M HN 0.110 nan 8.290 nan 0.000 0.494 312 L N 0.121 120.985 121.223 -0.598 0.000 3.094 312 L HA 0.451 4.790 4.340 -0.003 0.000 0.254 312 L C 0.674 177.448 176.870 -0.161 0.000 1.298 312 L CA -0.819 53.548 54.840 -0.789 0.000 1.050 312 L CB -0.522 41.240 42.059 -0.495 0.000 1.420 312 L HN 0.026 nan 8.230 nan 0.000 0.548 313 A N 0.537 123.362 122.820 0.008 0.000 2.429 313 A HA 0.099 4.417 4.320 -0.003 0.000 0.242 313 A C 0.951 178.765 177.584 0.383 0.000 1.088 313 A CA 0.072 52.246 52.037 0.229 0.000 0.784 313 A CB 0.216 19.378 19.000 0.269 0.000 1.038 313 A HN 0.535 nan 8.150 nan 0.000 0.501 314 D N -0.971 119.599 120.400 0.284 0.000 2.352 314 D HA 0.153 4.791 4.640 -0.003 0.000 0.232 314 D C 0.092 176.524 176.300 0.220 0.000 1.055 314 D CA 0.435 54.579 54.000 0.240 0.000 0.891 314 D CB -0.050 40.838 40.800 0.147 0.000 0.897 314 D HN 0.320 nan 8.370 nan 0.000 0.529 315 K N 0.006 120.580 120.400 0.289 0.000 2.588 315 K HA 0.683 5.001 4.320 -0.003 0.000 0.250 315 K C -1.902 174.956 176.600 0.431 0.000 0.972 315 K CA -0.450 56.026 56.287 0.315 0.000 0.821 315 K CB 1.859 34.530 32.500 0.285 0.000 1.249 315 K HN 0.034 nan 8.250 nan 0.000 0.442 316 A N 2.070 125.167 122.820 0.463 0.000 2.608 316 A HA 0.814 5.132 4.320 -0.003 0.000 0.292 316 A C -1.566 176.278 177.584 0.433 0.000 1.066 316 A CA -0.459 51.824 52.037 0.410 0.000 0.676 316 A CB 1.210 20.426 19.000 0.359 0.000 1.277 316 A HN 0.852 nan 8.150 nan 0.000 0.413 317 A N 0.332 123.371 122.820 0.365 0.000 2.301 317 A HA 0.681 4.999 4.320 -0.003 0.000 0.298 317 A C -0.701 177.030 177.584 0.245 0.000 1.185 317 A CA -0.243 52.001 52.037 0.345 0.000 0.830 317 A CB 0.400 19.619 19.000 0.365 0.000 1.112 317 A HN 1.938 nan 8.150 nan 0.000 0.508 318 L N 3.321 124.683 121.223 0.232 0.000 2.386 318 L HA 0.744 5.082 4.340 -0.003 0.000 0.271 318 L C -1.188 175.779 176.870 0.162 0.000 0.993 318 L CA -0.334 54.642 54.840 0.227 0.000 0.819 318 L CB 2.263 44.482 42.059 0.266 0.000 1.294 318 L HN 0.394 nan 8.230 nan 0.000 0.414 319 V N 5.485 125.485 119.914 0.144 0.000 2.483 319 V HA 0.522 4.640 4.120 -0.003 0.000 0.297 319 V C -0.772 175.385 176.094 0.105 0.000 1.027 319 V CA -0.576 61.787 62.300 0.105 0.000 0.855 319 V CB 1.923 33.788 31.823 0.068 0.000 0.995 319 V HN 0.510 nan 8.190 nan 0.000 0.424 320 V N 4.000 123.967 119.914 0.089 0.000 2.289 320 V HA 0.339 4.457 4.120 -0.003 0.000 0.272 320 V C -0.013 176.115 176.094 0.056 0.000 1.026 320 V CA -0.640 61.706 62.300 0.077 0.000 0.807 320 V CB 1.355 33.222 31.823 0.074 0.000 1.044 320 V HN 0.928 nan 8.190 nan 0.000 0.443 321 E N 3.522 123.762 120.200 0.066 0.000 2.257 321 E HA 0.356 4.704 4.350 -0.003 0.000 0.278 321 E C -0.782 175.836 176.600 0.031 0.000 1.049 321 E CA 0.137 56.577 56.400 0.067 0.000 0.876 321 E CB 1.127 30.901 29.700 0.123 0.000 1.035 321 E HN 0.426 nan 8.360 nan 0.000 0.419 322 V N 6.449 126.369 119.914 0.009 0.000 2.349 322 V HA 0.099 4.217 4.120 -0.003 0.000 0.284 322 V C 0.808 176.869 176.094 -0.055 0.000 1.014 322 V CA -0.554 61.741 62.300 -0.009 0.000 0.826 322 V CB 1.406 33.242 31.823 0.021 0.000 1.009 322 V HN 0.684 nan 8.190 nan 0.000 0.431 323 V N 2.191 122.018 119.914 -0.145 0.000 2.591 323 V HA 0.013 4.132 4.120 -0.003 0.000 0.249 323 V C 1.307 177.303 176.094 -0.163 0.000 1.053 323 V CA 0.950 63.075 62.300 -0.292 0.000 1.068 323 V CB -0.222 31.298 31.823 -0.505 0.000 0.689 323 V HN 0.796 nan 8.190 nan 0.000 0.462 324 E N 1.079 121.224 120.200 -0.093 0.000 2.452 324 E HA -0.042 4.306 4.350 -0.003 0.000 0.261 324 E C 1.245 177.827 176.600 -0.029 0.000 0.987 324 E CA 0.029 56.393 56.400 -0.059 0.000 0.926 324 E CB 0.667 30.336 29.700 -0.053 0.000 0.934 324 E HN 0.397 nan 8.360 nan 0.000 0.452 325 E N 1.758 121.939 120.200 -0.032 0.000 2.058 325 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 325 E C 0.701 177.263 176.600 -0.064 0.000 0.997 325 E CA 0.919 57.308 56.400 -0.019 0.000 0.801 325 E CB 0.019 29.706 29.700 -0.022 0.000 0.746 325 E HN 0.338 nan 8.360 nan 0.000 0.450 326 N N 0.738 119.372 118.700 -0.109 0.000 2.437 326 N HA -0.030 4.708 4.740 -0.003 0.000 0.243 326 N C 0.040 175.428 175.510 -0.205 0.000 1.041 326 N CA -0.105 52.811 53.050 -0.224 0.000 0.940 326 N CB 0.415 38.820 38.487 -0.138 0.000 1.133 326 N HN 0.022 nan 8.380 nan 0.000 0.506 327 Y N 1.391 121.613 120.300 -0.130 0.000 2.529 327 Y HA 0.244 4.792 4.550 -0.003 0.000 0.290 327 Y C 0.356 176.116 175.900 -0.234 0.000 1.177 327 Y CA -0.413 57.590 58.100 -0.162 0.000 1.305 327 Y CB -0.836 37.545 38.460 -0.131 0.000 1.047 327 Y HN 0.376 nan 8.280 nan 0.000 0.522 328 H N 2.782 121.783 119.070 -0.116 0.000 2.975 328 H HA 0.017 4.572 4.556 -0.003 0.000 0.303 328 H C 0.336 175.114 175.328 -0.917 0.000 1.023 328 H CA 0.892 56.708 56.048 -0.387 0.000 1.473 328 H CB 0.437 30.037 29.762 -0.271 0.000 1.498 328 H HN 0.343 nan 8.280 nan 0.000 0.549 329 D N 0.948 120.478 120.400 -1.451 0.000 2.811 329 D HA -0.181 4.457 4.640 -0.003 0.000 0.231 329 D C -0.223 175.860 176.300 -0.362 0.000 1.157 329 D CA 0.889 54.328 54.000 -0.935 0.000 0.716 329 D CB -0.706 39.398 40.800 -1.159 0.000 1.077 329 D HN 0.745 nan 8.370 nan 0.000 0.428 330 A N -0.146 122.543 122.820 -0.220 0.000 2.279 330 A HA 0.711 5.029 4.320 -0.003 0.000 0.303 330 A C -2.174 175.385 177.584 -0.041 0.000 1.108 330 A CA -1.068 50.907 52.037 -0.104 0.000 0.830 330 A CB 0.745 19.710 19.000 -0.059 0.000 1.106 330 A HN 0.091 nan 8.150 nan 0.000 0.493 331 P HA 0.350 nan 4.420 nan 0.000 0.271 331 P C -0.966 176.335 177.300 0.003 0.000 1.218 331 P CA 0.127 63.222 63.100 -0.008 0.000 0.780 331 P CB 0.450 32.144 31.700 -0.010 0.000 0.901 332 I N 2.465 123.044 120.570 0.015 0.000 2.328 332 I HA 0.066 4.234 4.170 -0.003 0.000 0.287 332 I C 1.384 177.516 176.117 0.025 0.000 1.012 332 I CA -0.523 60.790 61.300 0.021 0.000 1.195 332 I CB 1.550 39.566 38.000 0.027 0.000 1.350 332 I HN 0.190 nan 8.210 nan 0.000 0.464 333 V N 2.958 122.895 119.914 0.039 0.000 3.406 333 V HA 0.503 4.621 4.120 -0.003 0.000 0.263 333 V C 0.718 176.883 176.094 0.119 0.000 1.172 333 V CA 0.633 62.977 62.300 0.074 0.000 1.140 333 V CB -0.448 31.425 31.823 0.085 0.000 0.784 333 V HN 0.807 nan 8.190 nan 0.000 0.467 334 G N -0.638 108.213 108.800 0.086 0.000 2.489 334 G HA2 0.611 4.569 3.960 -0.003 0.000 0.291 334 G HA3 0.611 4.569 3.960 -0.003 0.000 0.291 334 G C -1.781 173.089 174.900 -0.050 0.000 1.487 334 G CA -0.708 44.419 45.100 0.045 0.000 0.795 334 G HN 0.181 nan 8.290 nan 0.000 0.513 335 I N 0.234 120.632 120.570 -0.286 0.000 2.686 335 I HA 0.705 4.873 4.170 -0.003 0.000 0.295 335 I C 0.018 176.023 176.117 -0.186 0.000 1.114 335 I CA -1.011 60.189 61.300 -0.167 0.000 1.038 335 I CB 2.359 40.253 38.000 -0.178 0.000 1.238 335 I HN 0.844 nan 8.210 nan 0.000 0.420 336 A N 5.354 128.181 122.820 0.011 0.000 2.414 336 A HA 0.901 5.219 4.320 -0.003 0.000 0.306 336 A C -1.430 176.217 177.584 0.104 0.000 1.054 336 A CA -0.542 51.531 52.037 0.060 0.000 0.724 336 A CB 1.930 20.972 19.000 0.070 0.000 1.267 336 A HN 0.389 nan 8.150 nan 0.000 0.418 337 V N 1.924 121.919 119.914 0.134 0.000 2.638 337 V HA 0.583 4.701 4.120 -0.003 0.000 0.306 337 V C -0.829 175.351 176.094 0.143 0.000 1.052 337 V CA -0.500 61.895 62.300 0.159 0.000 0.885 337 V CB 1.871 33.767 31.823 0.122 0.000 0.999 337 V HN 0.738 nan 8.190 nan 0.000 0.424 338 V N 5.322 125.230 119.914 -0.009 0.000 2.483 338 V HA 0.665 4.783 4.120 -0.003 0.000 0.297 338 V C -0.472 175.244 176.094 -0.630 0.000 1.027 338 V CA -0.477 61.661 62.300 -0.270 0.000 0.855 338 V CB 1.861 33.487 31.823 -0.329 0.000 0.995 338 V HN 1.131 nan 8.190 nan 0.000 0.424 339 N N 2.309 120.631 118.700 -0.630 0.000 3.418 339 N HA 0.272 5.010 4.740 -0.003 0.000 0.316 339 N C 0.713 175.908 175.510 -0.525 0.000 1.601 339 N CA -0.374 52.216 53.050 -0.766 0.000 0.805 339 N CB 0.564 38.966 38.487 -0.142 0.000 1.873 339 N HN 0.514 nan 8.380 nan 0.000 0.615 340 E N -1.029 119.037 120.200 -0.223 0.000 2.265 340 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 340 E C 0.323 176.789 176.600 -0.223 0.000 0.996 340 E CA 1.468 57.783 56.400 -0.142 0.000 0.832 340 E CB -0.598 29.002 29.700 -0.166 0.000 0.756 340 E HN 0.694 nan 8.360 nan 0.000 0.491 341 H N 0.147 119.251 119.070 0.056 0.000 2.551 341 H HA 0.353 4.906 4.556 -0.003 0.000 0.266 341 H C 0.828 176.177 175.328 0.035 0.000 0.964 341 H CA 0.272 56.379 56.048 0.099 0.000 1.180 341 H CB 1.056 30.927 29.762 0.182 0.000 1.408 341 H HN 0.364 nan 8.280 nan 0.000 0.563 342 G N -0.221 108.566 108.800 -0.022 0.000 2.339 342 G HA2 0.066 4.024 3.960 -0.003 0.000 0.275 342 G HA3 0.066 4.024 3.960 -0.003 0.000 0.275 342 G C -1.566 172.998 174.900 -0.560 0.000 1.323 342 G CA -1.249 43.651 45.100 -0.333 0.000 0.927 342 G HN 0.115 nan 8.290 nan 0.000 0.486 343 R N -0.502 119.556 120.500 -0.736 0.000 2.494 343 R HA 0.693 5.031 4.340 -0.003 0.000 0.305 343 R C -1.458 174.449 176.300 -0.654 0.000 0.959 343 R CA -0.456 55.352 56.100 -0.486 0.000 0.864 343 R CB 1.536 31.739 30.300 -0.161 0.000 1.159 343 R HN 0.316 nan 8.270 nan 0.000 0.446 344 F N 1.842 121.819 119.950 0.045 0.000 2.576 344 F HA 0.493 5.021 4.527 0.002 0.000 0.313 344 F C -0.556 175.292 175.800 0.079 0.000 1.078 344 F CA -1.129 56.922 58.000 0.085 0.000 0.921 344 F CB 1.558 40.554 39.000 -0.006 0.000 1.232 344 F HN 0.340 nan 8.300 nan 0.000 0.459 345 F N 3.431 123.484 119.950 0.171 0.000 2.507 345 F HA 0.819 5.344 4.527 -0.003 0.000 0.325 345 F C -1.820 174.003 175.800 0.037 0.000 1.116 345 F CA -0.956 57.059 58.000 0.025 0.000 0.930 345 F CB 1.134 40.107 39.000 -0.045 0.000 1.146 345 F HN 0.329 nan 8.300 nan 0.000 0.447 346 L N 6.112 126.809 121.223 -0.878 0.000 2.386 346 L HA 0.562 4.900 4.340 -0.003 0.000 0.271 346 L C -0.414 175.923 176.870 -0.888 0.000 0.993 346 L CA -1.049 53.381 54.840 -0.683 0.000 0.819 346 L CB 2.303 44.025 42.059 -0.562 0.000 1.294 346 L HN 0.585 nan 8.230 nan 0.000 0.414 347 R N 3.251 123.460 120.500 -0.485 0.000 2.438 347 R HA 0.149 4.487 4.340 -0.003 0.000 0.287 347 R C -1.486 174.657 176.300 -0.261 0.000 1.077 347 R CA -1.439 54.488 56.100 -0.287 0.000 1.034 347 R CB 0.794 31.049 30.300 -0.074 0.000 0.993 347 R HN 0.388 nan 8.270 nan 0.000 0.459 348 P HA -0.254 nan 4.420 nan 0.000 0.215 348 P C 0.749 177.992 177.300 -0.094 0.000 1.153 348 P CA 1.492 64.514 63.100 -0.130 0.000 0.853 348 P CB 0.126 31.792 31.700 -0.057 0.000 0.788 349 E N -0.160 120.001 120.200 -0.064 0.000 2.160 349 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 349 E C 1.549 178.112 176.600 -0.062 0.000 0.991 349 E CA 1.629 58.004 56.400 -0.041 0.000 0.810 349 E CB -1.605 28.082 29.700 -0.022 0.000 0.742 349 E HN 0.199 nan 8.360 nan 0.000 0.466 350 T N 1.397 115.889 114.554 -0.104 0.000 2.735 350 T HA 0.117 4.465 4.350 -0.003 0.000 0.256 350 T C 2.121 176.714 174.700 -0.178 0.000 1.042 350 T CA 1.486 63.511 62.100 -0.125 0.000 1.147 350 T CB -0.349 68.433 68.868 -0.143 0.000 0.865 350 T HN 0.400 nan 8.240 nan 0.000 0.421 351 A N 1.653 124.288 122.820 -0.309 0.000 1.865 351 A HA 0.012 4.330 4.320 -0.003 0.000 0.217 351 A C 2.200 179.689 177.584 -0.158 0.000 1.191 351 A CA 1.289 53.014 52.037 -0.521 0.000 0.623 351 A CB -1.029 17.365 19.000 -1.011 0.000 0.826 351 A HN 0.483 nan 8.150 nan 0.000 0.444 352 L N -1.060 120.134 121.223 -0.047 0.000 2.549 352 L HA -0.067 4.271 4.340 -0.003 0.000 0.229 352 L C 2.396 179.305 176.870 0.065 0.000 1.158 352 L CA 0.628 55.520 54.840 0.086 0.000 0.842 352 L CB -0.359 41.737 42.059 0.063 0.000 0.952 352 L HN 0.477 nan 8.230 nan 0.000 0.452 353 A N -1.313 121.520 122.820 0.021 0.000 2.303 353 A HA 0.008 4.326 4.320 -0.003 0.000 0.217 353 A C 0.451 178.052 177.584 0.028 0.000 1.205 353 A CA -0.207 51.842 52.037 0.021 0.000 0.875 353 A CB -0.104 18.895 19.000 -0.001 0.000 0.910 353 A HN 0.273 nan 8.150 nan 0.000 0.501 354 D N 0.072 120.496 120.400 0.040 0.000 2.316 354 D HA 0.352 4.990 4.640 -0.003 0.000 0.245 354 D C -1.701 174.660 176.300 0.100 0.000 1.171 354 D CA -1.747 52.285 54.000 0.052 0.000 0.856 354 D CB 1.341 42.161 40.800 0.033 0.000 1.090 354 D HN -0.018 nan 8.370 nan 0.000 0.476 355 P HA -0.193 nan 4.420 nan 0.000 0.216 355 P C 0.912 178.258 177.300 0.078 0.000 1.150 355 P CA 1.139 64.275 63.100 0.061 0.000 0.843 355 P CB 0.261 31.982 31.700 0.036 0.000 0.787 356 Q N -2.104 117.744 119.800 0.080 0.000 2.119 356 Q HA -0.096 4.242 4.340 -0.003 0.000 0.201 356 Q C 1.912 177.999 176.000 0.145 0.000 0.972 356 Q CA 1.244 57.097 55.803 0.084 0.000 0.847 356 Q CB -1.211 27.553 28.738 0.044 0.000 0.903 356 Q HN 0.239 nan 8.270 nan 0.000 0.433 357 F N -0.162 119.799 119.950 0.019 0.000 2.113 357 F HA -0.151 4.374 4.527 -0.004 0.000 0.297 357 F C 1.838 177.740 175.800 0.170 0.000 1.103 357 F CA 0.842 58.880 58.000 0.063 0.000 1.248 357 F CB -0.186 38.804 39.000 -0.016 0.000 0.999 357 F HN -0.148 nan 8.300 nan 0.000 0.475 358 V N 0.416 120.441 119.914 0.186 0.000 2.343 358 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 358 V C 2.694 178.790 176.094 0.003 0.000 1.051 358 V CA 1.765 64.110 62.300 0.074 0.000 1.036 358 V CB -1.550 30.328 31.823 0.091 0.000 0.654 358 V HN 0.464 nan 8.190 nan 0.000 0.451 359 A N -0.977 121.866 122.820 0.038 0.000 1.902 359 A HA -0.273 4.046 4.320 -0.003 0.000 0.217 359 A C 1.950 179.537 177.584 0.006 0.000 1.181 359 A CA 1.856 53.903 52.037 0.017 0.000 0.623 359 A CB -0.875 18.149 19.000 0.040 0.000 0.818 359 A HN 0.738 nan 8.150 nan 0.000 0.443 360 W N 0.721 121.916 121.300 -0.175 0.000 2.355 360 W HA -0.161 4.497 4.660 -0.003 0.000 0.309 360 W C 1.732 178.093 176.519 -0.263 0.000 1.206 360 W CA 1.884 59.099 57.345 -0.215 0.000 1.284 360 W CB -0.384 28.909 29.460 -0.277 0.000 1.145 360 W HN 0.247 nan 8.180 nan 0.000 0.502 361 L N 0.297 121.337 121.223 -0.305 0.000 2.042 361 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 361 L C 2.478 179.124 176.870 -0.372 0.000 1.076 361 L CA 1.622 56.186 54.840 -0.461 0.000 0.749 361 L CB -1.383 40.507 42.059 -0.282 0.000 0.893 361 L HN 0.263 nan 8.230 nan 0.000 0.432 362 G N -1.887 106.770 108.800 -0.238 0.000 2.985 362 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.209 362 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.209 362 G C 0.181 174.972 174.900 -0.182 0.000 1.165 362 G CA -0.203 44.786 45.100 -0.185 0.000 0.776 362 G HN 0.149 nan 8.290 nan 0.000 0.541 363 D N 0.693 120.954 120.400 -0.233 0.000 2.339 363 D HA 0.142 4.780 4.640 -0.003 0.000 0.241 363 D C 1.182 177.351 176.300 -0.218 0.000 1.183 363 D CA -0.409 53.477 54.000 -0.189 0.000 0.859 363 D CB 1.382 42.084 40.800 -0.163 0.000 1.067 363 D HN 0.066 nan 8.370 nan 0.000 0.484 364 E N 1.868 121.978 120.200 -0.151 0.000 2.265 364 E HA -0.153 4.195 4.350 -0.003 0.000 0.196 364 E C 1.596 178.127 176.600 -0.115 0.000 0.996 364 E CA 1.425 57.745 56.400 -0.133 0.000 0.832 364 E CB 0.025 29.669 29.700 -0.093 0.000 0.756 364 E HN 0.547 nan 8.360 nan 0.000 0.491 365 T N -2.270 112.225 114.554 -0.098 0.000 3.088 365 T HA 0.074 4.423 4.350 -0.003 0.000 0.259 365 T C 0.582 175.243 174.700 -0.066 0.000 1.122 365 T CA -0.071 61.992 62.100 -0.062 0.000 1.095 365 T CB 0.075 68.924 68.868 -0.032 0.000 0.930 365 T HN -0.185 nan 8.240 nan 0.000 0.508 366 K N 2.804 123.116 120.400 -0.146 0.000 2.268 366 K HA 0.343 4.661 4.320 -0.003 0.000 0.276 366 K C -0.323 176.142 176.600 -0.225 0.000 1.080 366 K CA -0.368 55.816 56.287 -0.172 0.000 0.910 366 K CB 1.112 33.360 32.500 -0.420 0.000 1.163 366 K HN 0.203 nan 8.250 nan 0.000 0.465 367 K N 2.749 123.107 120.400 -0.069 0.000 2.276 367 K HA 0.250 4.568 4.320 -0.003 0.000 0.283 367 K C -0.089 176.512 176.600 0.002 0.000 1.044 367 K CA -0.544 55.718 56.287 -0.041 0.000 0.944 367 K CB 0.758 33.272 32.500 0.023 0.000 1.012 367 K HN 0.262 nan 8.250 nan 0.000 0.472 368 K N 0.603 120.984 120.400 -0.031 0.000 2.316 368 K HA 0.394 4.712 4.320 -0.003 0.000 0.251 368 K C -0.703 175.965 176.600 0.114 0.000 0.934 368 K CA -0.467 55.845 56.287 0.043 0.000 0.802 368 K CB 1.964 34.416 32.500 -0.079 0.000 1.171 368 K HN 0.312 nan 8.250 nan 0.000 0.426 369 S N 2.631 118.455 115.700 0.207 0.000 2.454 369 S HA 0.647 5.115 4.470 -0.003 0.000 0.306 369 S C -0.645 174.088 174.600 0.221 0.000 1.100 369 S CA -0.814 57.553 58.200 0.277 0.000 1.087 369 S CB 0.491 63.902 63.200 0.352 0.000 1.019 369 S HN 0.468 nan 8.310 nan 0.000 0.480 370 M N 1.858 121.543 119.600 0.142 0.000 2.948 370 M HA 0.580 5.058 4.480 -0.003 0.000 0.278 370 M C -1.638 174.703 176.300 0.068 0.000 1.293 370 M CA -0.739 54.623 55.300 0.103 0.000 0.777 370 M CB 1.628 34.253 32.600 0.042 0.000 1.713 370 M HN 0.603 nan 8.290 nan 0.000 0.444 371 F N 1.613 121.527 119.950 -0.060 0.000 2.499 371 F HA 0.363 4.888 4.527 -0.002 0.000 0.333 371 F C -0.430 175.321 175.800 -0.081 0.000 1.138 371 F CA -0.127 57.817 58.000 -0.093 0.000 0.945 371 F CB 0.846 39.809 39.000 -0.061 0.000 1.181 371 F HN 0.708 nan 8.300 nan 0.000 0.435 372 D N 3.424 123.546 120.400 -0.463 0.000 2.848 372 D HA -0.211 4.427 4.640 -0.003 0.000 0.245 372 D C 0.970 177.171 176.300 -0.164 0.000 1.122 372 D CA 1.003 54.828 54.000 -0.292 0.000 0.769 372 D CB -0.700 40.032 40.800 -0.113 0.000 1.025 372 D HN 0.623 nan 8.370 nan 0.000 0.423 373 S N 0.570 116.164 115.700 -0.176 0.000 2.447 373 S HA -0.212 4.256 4.470 -0.003 0.000 0.233 373 S C 1.847 176.345 174.600 -0.171 0.000 1.006 373 S CA 1.345 59.461 58.200 -0.140 0.000 0.957 373 S CB 0.058 63.181 63.200 -0.129 0.000 0.773 373 S HN 0.542 nan 8.310 nan 0.000 0.507 374 K N 1.823 122.111 120.400 -0.188 0.000 2.057 374 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 374 K C 2.505 178.847 176.600 -0.430 0.000 1.049 374 K CA 1.199 57.361 56.287 -0.207 0.000 0.931 374 K CB -0.244 32.188 32.500 -0.114 0.000 0.714 374 K HN 0.454 nan 8.250 nan 0.000 0.440 375 R N 0.209 120.380 120.500 -0.548 0.000 2.080 375 R HA -0.171 4.167 4.340 -0.003 0.000 0.236 375 R C 2.115 178.080 176.300 -0.558 0.000 1.137 375 R CA 1.746 57.277 56.100 -0.948 0.000 0.943 375 R CB -0.468 29.578 30.300 -0.424 0.000 0.846 375 R HN 0.283 nan 8.270 nan 0.000 0.431 376 A N 0.644 123.299 122.820 -0.276 0.000 1.898 376 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 376 A C 2.414 179.909 177.584 -0.147 0.000 1.181 376 A CA 1.585 53.532 52.037 -0.149 0.000 0.620 376 A CB -0.855 18.099 19.000 -0.077 0.000 0.819 376 A HN 0.583 nan 8.150 nan 0.000 0.442 377 A N -0.585 122.131 122.820 -0.174 0.000 1.908 377 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 377 A C 2.229 179.720 177.584 -0.155 0.000 1.181 377 A CA 1.919 53.864 52.037 -0.154 0.000 0.627 377 A CB -0.863 18.049 19.000 -0.145 0.000 0.818 377 A HN 0.393 nan 8.150 nan 0.000 0.445 378 V N -0.376 119.442 119.914 -0.160 0.000 2.379 378 V HA -0.164 3.954 4.120 -0.003 0.000 0.245 378 V C 3.038 179.229 176.094 0.162 0.000 1.044 378 V CA 1.682 63.979 62.300 -0.005 0.000 1.036 378 V CB -1.163 30.726 31.823 0.109 0.000 0.664 378 V HN 0.606 nan 8.190 nan 0.000 0.453 379 A N -0.141 122.715 122.820 0.059 0.000 1.940 379 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 379 A C 2.207 179.866 177.584 0.125 0.000 1.176 379 A CA 1.849 53.968 52.037 0.136 0.000 0.631 379 A CB -0.528 18.490 19.000 0.029 0.000 0.814 379 A HN 0.511 nan 8.150 nan 0.000 0.446 380 L N -1.045 120.188 121.223 0.017 0.000 2.109 380 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 380 L C 2.518 179.340 176.870 -0.080 0.000 1.086 380 L CA 1.338 56.170 54.840 -0.012 0.000 0.760 380 L CB -0.352 41.680 42.059 -0.046 0.000 0.910 380 L HN 0.334 nan 8.230 nan 0.000 0.437 381 K N -0.611 119.650 120.400 -0.232 0.000 2.103 381 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 381 K C 1.872 178.187 176.600 -0.475 0.000 1.048 381 K CA 1.730 57.647 56.287 -0.617 0.000 0.930 381 K CB -0.254 31.454 32.500 -1.321 0.000 0.716 381 K HN 0.273 nan 8.250 nan 0.000 0.444 382 W N 1.329 122.549 121.300 -0.134 0.000 2.525 382 W HA -0.089 4.569 4.660 -0.004 0.000 0.259 382 W C 1.390 177.955 176.519 0.076 0.000 1.253 382 W CA 0.741 58.178 57.345 0.153 0.000 1.262 382 W CB 0.185 29.752 29.460 0.180 0.000 1.122 382 W HN -0.043 nan 8.180 nan 0.000 0.607 383 K N -0.405 120.111 120.400 0.193 0.000 2.372 383 K HA 0.255 4.573 4.320 -0.003 0.000 0.200 383 K C 1.235 177.870 176.600 0.058 0.000 1.022 383 K CA 0.495 56.856 56.287 0.124 0.000 1.125 383 K CB 0.403 32.961 32.500 0.096 0.000 0.855 383 K HN 0.019 nan 8.250 nan 0.000 0.524 384 G N 2.030 110.836 108.800 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 -0.049 174.827 174.900 -0.040 0.000 1.025 384 G CA 0.046 45.133 45.100 -0.022 0.000 0.769 384 G HN 0.279 nan 8.290 nan 0.000 0.507 385 I N 0.003 120.538 120.570 -0.059 0.000 2.433 385 I HA 0.383 4.551 4.170 -0.003 0.000 0.292 385 I C 0.244 176.300 176.117 -0.101 0.000 1.001 385 I CA -0.788 60.481 61.300 -0.052 0.000 1.119 385 I CB 1.949 39.943 38.000 -0.009 0.000 1.289 385 I HN 0.169 nan 8.210 nan 0.000 0.438 386 E N 5.828 125.967 120.200 -0.101 0.000 2.227 386 E HA 0.355 4.703 4.350 -0.003 0.000 0.282 386 E C -1.483 175.037 176.600 -0.134 0.000 1.015 386 E CA -0.845 55.479 56.400 -0.126 0.000 0.823 386 E CB 1.664 31.297 29.700 -0.112 0.000 1.081 386 E HN 0.360 nan 8.360 nan 0.000 0.396 387 L N 5.908 127.043 121.223 -0.146 0.000 2.280 387 L HA 0.412 4.750 4.340 -0.003 0.000 0.287 387 L C -1.455 175.313 176.870 -0.169 0.000 1.023 387 L CA -0.193 54.548 54.840 -0.165 0.000 0.819 387 L CB 0.648 42.621 42.059 -0.144 0.000 1.212 387 L HN 0.650 nan 8.230 nan 0.000 0.420 388 C N 2.347 121.524 119.300 -0.205 0.000 3.044 388 C HA 0.824 5.283 4.460 -0.003 0.000 0.315 388 C C 1.121 175.978 174.990 -0.221 0.000 1.320 388 C CA -0.055 58.853 59.018 -0.184 0.000 1.582 388 C CB 1.398 29.039 27.740 -0.165 0.000 2.039 388 C HN 1.085 nan 8.230 nan 0.000 0.466 389 G N 0.454 109.152 108.800 -0.170 0.000 2.143 389 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.248 389 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.248 389 G C -0.130 174.691 174.900 -0.132 0.000 0.991 389 G CA 0.312 45.314 45.100 -0.163 0.000 0.689 389 G HN 0.860 nan 8.290 nan 0.000 0.522 390 V N 1.984 121.831 119.914 -0.112 0.000 2.397 390 V HA 0.379 4.497 4.120 -0.003 0.000 0.262 390 V C 1.570 177.646 176.094 -0.029 0.000 1.047 390 V CA 0.931 63.188 62.300 -0.071 0.000 1.003 390 V CB 1.006 32.779 31.823 -0.084 0.000 1.037 390 V HN 0.800 nan 8.190 nan 0.000 0.480 391 S N 4.043 119.756 115.700 0.022 0.000 2.535 391 S HA 0.251 4.720 4.470 -0.003 0.000 0.214 391 S C -0.076 174.619 174.600 0.159 0.000 0.980 391 S CA -0.099 58.138 58.200 0.061 0.000 0.907 391 S CB 0.089 63.323 63.200 0.056 0.000 0.790 391 S HN 0.553 nan 8.310 nan 0.000 0.510 392 F N 1.715 121.649 119.950 -0.027 0.000 2.605 392 F HA 0.510 5.035 4.527 -0.003 0.000 0.320 392 F C -2.058 173.718 175.800 -0.041 0.000 1.159 392 F CA -1.009 56.975 58.000 -0.027 0.000 0.999 392 F CB 1.710 40.699 39.000 -0.019 0.000 1.258 392 F HN -0.039 nan 8.300 nan 0.000 0.464 393 D N 6.297 126.229 120.400 -0.781 0.000 2.453 393 D HA 0.151 4.789 4.640 -0.003 0.000 0.238 393 D C 0.661 176.362 176.300 -0.999 0.000 1.088 393 D CA -0.288 53.317 54.000 -0.659 0.000 0.854 393 D CB 1.687 42.246 40.800 -0.401 0.000 1.076 393 D HN 0.692 nan 8.370 nan 0.000 0.533 394 L N 5.173 125.884 121.223 -0.853 0.000 2.127 394 L HA -0.113 4.225 4.340 -0.003 0.000 0.211 394 L C 1.842 178.420 176.870 -0.487 0.000 1.089 394 L CA 1.495 55.959 54.840 -0.627 0.000 0.757 394 L CB -0.559 41.441 42.059 -0.098 0.000 0.899 394 L HN 0.529 nan 8.230 nan 0.000 0.434 395 L N -1.004 119.759 121.223 -0.767 0.000 2.027 395 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 395 L C 2.228 178.894 176.870 -0.340 0.000 1.074 395 L CA 1.832 56.170 54.840 -0.836 0.000 0.745 395 L CB -0.561 40.712 42.059 -1.309 0.000 0.898 395 L HN 0.273 nan 8.230 nan 0.000 0.433 396 L N -0.637 120.391 121.223 -0.324 0.000 2.141 396 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 396 L C 2.660 179.526 176.870 -0.006 0.000 1.094 396 L CA 0.908 55.681 54.840 -0.112 0.000 0.763 396 L CB -0.957 41.015 42.059 -0.146 0.000 0.908 396 L HN 0.393 nan 8.230 nan 0.000 0.437 397 A N 0.329 123.073 122.820 -0.126 0.000 1.873 397 A HA -0.136 4.182 4.320 -0.003 0.000 0.215 397 A C 2.568 180.311 177.584 0.264 0.000 1.186 397 A CA 1.650 53.727 52.037 0.068 0.000 0.616 397 A CB -0.668 18.361 19.000 0.048 0.000 0.823 397 A HN 0.366 nan 8.150 nan 0.000 0.442 398 A N -1.400 121.568 122.820 0.246 0.000 1.902 398 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 398 A C 2.156 179.916 177.584 0.292 0.000 1.181 398 A CA 1.778 54.059 52.037 0.406 0.000 0.623 398 A CB -0.889 18.313 19.000 0.337 0.000 0.818 398 A HN 0.761 nan 8.150 nan 0.000 0.443 399 Y N 0.602 120.954 120.300 0.086 0.000 2.165 399 Y HA -0.176 4.372 4.550 -0.004 0.000 0.286 399 Y C 1.916 177.860 175.900 0.075 0.000 1.155 399 Y CA 1.821 59.961 58.100 0.066 0.000 1.164 399 Y CB -0.346 38.122 38.460 0.013 0.000 0.978 399 Y HN 0.220 nan 8.280 nan 0.000 0.513 400 L N -0.736 120.490 121.223 0.004 0.000 2.093 400 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 400 L C 2.468 179.306 176.870 -0.054 0.000 1.085 400 L CA 0.988 55.764 54.840 -0.108 0.000 0.755 400 L CB -0.583 41.483 42.059 0.011 0.000 0.904 400 L HN 0.281 nan 8.230 nan 0.000 0.435 401 L N -0.856 120.399 121.223 0.055 0.000 2.083 401 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 401 L C 0.310 177.251 176.870 0.118 0.000 1.083 401 L CA 1.002 55.885 54.840 0.071 0.000 0.752 401 L CB -0.060 42.049 42.059 0.084 0.000 0.899 401 L HN 0.267 nan 8.230 nan 0.000 0.433 402 D N -2.404 118.057 120.400 0.101 0.000 2.296 402 D HA 0.138 4.776 4.640 -0.003 0.000 0.224 402 D C -2.132 174.227 176.300 0.097 0.000 1.324 402 D CA -1.143 52.943 54.000 0.143 0.000 0.940 402 D CB 1.220 42.100 40.800 0.133 0.000 1.492 402 D HN -0.248 nan 8.370 nan 0.000 0.531 403 P HA -0.048 nan 4.420 nan 0.000 0.219 403 P C 1.140 178.534 177.300 0.157 0.000 1.146 403 P CA 1.088 64.213 63.100 0.043 0.000 0.808 403 P CB 0.339 31.968 31.700 -0.119 0.000 0.779 404 A N -0.528 122.373 122.820 0.135 0.000 2.067 404 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 404 A C 2.310 179.969 177.584 0.125 0.000 1.158 404 A CA 1.299 53.416 52.037 0.134 0.000 0.661 404 A CB -1.113 17.967 19.000 0.133 0.000 0.801 404 A HN 0.083 nan 8.150 nan 0.000 0.452 405 Q N -0.400 119.478 119.800 0.130 0.000 2.226 405 Q HA 0.066 4.404 4.340 -0.003 0.000 0.204 405 Q C 1.244 177.326 176.000 0.137 0.000 0.975 405 Q CA 1.176 57.052 55.803 0.122 0.000 0.866 405 Q CB -0.678 28.138 28.738 0.131 0.000 0.915 405 Q HN 1.018 nan 8.270 nan 0.000 0.440 406 G N -0.321 108.576 108.800 0.162 0.000 2.221 406 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.265 406 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.265 406 G C -0.235 174.766 174.900 0.167 0.000 1.041 406 G CA 0.237 45.431 45.100 0.157 0.000 0.807 406 G HN 0.274 nan 8.290 nan 0.000 0.502 407 V N 1.565 121.600 119.914 0.201 0.000 2.475 407 V HA 0.185 4.303 4.120 -0.003 0.000 0.292 407 V C 1.377 177.627 176.094 0.260 0.000 1.003 407 V CA 1.238 63.679 62.300 0.235 0.000 1.120 407 V CB 0.880 32.873 31.823 0.285 0.000 0.937 407 V HN 0.664 nan 8.190 nan 0.000 0.476 408 D N 2.265 122.816 120.400 0.253 0.000 2.500 408 D HA 0.109 4.747 4.640 -0.003 0.000 0.218 408 D C 0.029 176.507 176.300 0.297 0.000 1.140 408 D CA -0.029 54.127 54.000 0.261 0.000 0.830 408 D CB 0.826 41.725 40.800 0.166 0.000 1.055 408 D HN 0.663 nan 8.370 nan 0.000 0.512 409 D N -1.101 119.398 120.400 0.164 0.000 2.615 409 D HA 0.086 4.724 4.640 -0.003 0.000 0.267 409 D C 1.015 176.918 176.300 -0.662 0.000 1.236 409 D CA -0.829 53.008 54.000 -0.272 0.000 0.839 409 D CB 1.554 42.300 40.800 -0.089 0.000 1.380 409 D HN -0.249 nan 8.370 nan 0.000 0.433 410 V N 0.643 119.925 119.914 -1.054 0.000 2.332 410 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 410 V C 2.603 178.569 176.094 -0.214 0.000 1.055 410 V CA 2.844 64.717 62.300 -0.712 0.000 1.038 410 V CB -1.150 30.367 31.823 -0.511 0.000 0.651 410 V HN 0.798 nan 8.190 nan 0.000 0.450 411 A N -0.080 122.675 122.820 -0.107 0.000 1.908 411 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 411 A C 2.413 180.037 177.584 0.067 0.000 1.181 411 A CA 2.265 54.319 52.037 0.028 0.000 0.627 411 A CB -0.737 18.292 19.000 0.049 0.000 0.818 411 A HN 0.602 nan 8.150 nan 0.000 0.445 412 A N -0.422 122.432 122.820 0.057 0.000 1.930 412 A HA 0.242 4.560 4.320 -0.003 0.000 0.217 412 A C 2.473 180.160 177.584 0.171 0.000 1.175 412 A CA 1.863 53.969 52.037 0.114 0.000 0.627 412 A CB -0.877 18.198 19.000 0.125 0.000 0.815 412 A HN 1.010 nan 8.150 nan 0.000 0.443 413 A N -0.124 122.809 122.820 0.188 0.000 1.898 413 A HA 0.236 4.554 4.320 -0.003 0.000 0.216 413 A C 2.473 180.257 177.584 0.333 0.000 1.181 413 A CA 1.808 54.018 52.037 0.290 0.000 0.620 413 A CB -0.934 18.206 19.000 0.234 0.000 0.819 413 A HN 0.991 nan 8.150 nan 0.000 0.442 414 A N -0.241 122.701 122.820 0.203 0.000 1.933 414 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 414 A C 2.093 179.844 177.584 0.278 0.000 1.175 414 A CA 1.923 54.102 52.037 0.237 0.000 0.628 414 A CB -0.438 18.684 19.000 0.204 0.000 0.814 414 A HN 0.514 nan 8.150 nan 0.000 0.444 415 K N -0.876 119.653 120.400 0.215 0.000 2.280 415 K HA -0.045 4.273 4.320 -0.003 0.000 0.202 415 K C 1.859 178.547 176.600 0.147 0.000 1.047 415 K CA 1.232 57.618 56.287 0.165 0.000 0.942 415 K CB -0.238 32.336 32.500 0.122 0.000 0.739 415 K HN 0.543 nan 8.250 nan 0.000 0.457 416 M N 0.215 119.923 119.600 0.179 0.000 2.279 416 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 416 M C 0.789 177.121 176.300 0.052 0.000 1.062 416 M CA 1.332 56.700 55.300 0.113 0.000 1.099 416 M CB 0.284 32.975 32.600 0.151 0.000 1.394 416 M HN -0.132 nan 8.290 nan 0.000 0.426 417 K N 0.349 120.821 120.400 0.121 0.000 2.618 417 K HA 0.154 4.472 4.320 -0.003 0.000 0.207 417 K C -0.106 176.575 176.600 0.134 0.000 1.058 417 K CA 0.045 56.384 56.287 0.088 0.000 1.086 417 K CB 0.708 33.278 32.500 0.116 0.000 0.827 417 K HN 0.171 nan 8.250 nan 0.000 0.481 418 Q N -0.768 119.104 119.800 0.121 0.000 2.481 418 Q HA -0.266 4.072 4.340 -0.003 0.000 0.272 418 Q C -0.724 175.360 176.000 0.140 0.000 1.157 418 Q CA 0.948 56.812 55.803 0.102 0.000 0.935 418 Q CB -2.884 25.889 28.738 0.059 0.000 1.338 418 Q HN 0.514 nan 8.270 nan 0.000 0.494 419 Y N -0.188 120.155 120.300 0.072 0.000 2.331 419 Y HA 0.346 4.897 4.550 0.001 0.000 0.338 419 Y C 0.787 176.726 175.900 0.064 0.000 0.976 419 Y CA -0.310 57.833 58.100 0.072 0.000 1.137 419 Y CB 0.955 39.474 38.460 0.099 0.000 1.172 419 Y HN 0.038 nan 8.280 nan 0.000 0.478 420 E N 3.664 123.795 120.200 -0.114 0.000 2.810 420 E HA 0.240 4.588 4.350 -0.003 0.000 0.214 420 E C 0.159 176.710 176.600 -0.083 0.000 0.980 420 E CA -0.135 56.256 56.400 -0.015 0.000 1.159 420 E CB 0.840 30.534 29.700 -0.011 0.000 1.047 420 E HN 0.653 nan 8.360 nan 0.000 0.484 421 A N 1.333 123.984 122.820 -0.283 0.000 2.840 421 A HA 0.303 4.621 4.320 -0.003 0.000 0.269 421 A C -0.052 177.588 177.584 0.092 0.000 1.439 421 A CA 0.036 51.981 52.037 -0.153 0.000 1.083 421 A CB 0.060 18.871 19.000 -0.315 0.000 1.019 421 A HN 0.099 nan 8.150 nan 0.000 0.607 422 V N -0.314 119.684 119.914 0.139 0.000 2.891 422 V HA 0.459 4.577 4.120 -0.003 0.000 0.304 422 V C -0.918 175.250 176.094 0.124 0.000 1.171 422 V CA -0.984 61.413 62.300 0.163 0.000 0.943 422 V CB 2.005 33.948 31.823 0.200 0.000 1.037 422 V HN 0.673 nan 8.190 nan 0.000 0.427 423 R N 5.217 125.799 120.500 0.137 0.000 2.500 423 R HA 0.546 4.884 4.340 -0.003 0.000 0.277 423 R C -2.570 173.779 176.300 0.083 0.000 1.026 423 R CA -1.660 54.476 56.100 0.060 0.000 1.058 423 R CB 0.950 31.220 30.300 -0.049 0.000 1.078 423 R HN 0.491 nan 8.270 nan 0.000 0.509 424 P HA 0.011 nan 4.420 nan 0.000 0.271 424 P C -0.306 176.989 177.300 -0.009 0.000 1.216 424 P CA -0.121 62.997 63.100 0.030 0.000 0.776 424 P CB 0.628 32.339 31.700 0.018 0.000 0.881 425 D N 1.518 121.964 120.400 0.077 0.000 2.158 425 D HA -0.204 4.434 4.640 -0.003 0.000 0.197 425 D C 1.564 177.898 176.300 0.056 0.000 0.995 425 D CA 1.412 55.486 54.000 0.123 0.000 0.846 425 D CB -0.186 40.811 40.800 0.329 0.000 0.941 425 D HN 0.605 nan 8.370 nan 0.000 0.456 426 E N 0.378 120.617 120.200 0.066 0.000 2.118 426 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 426 E C 1.950 178.538 176.600 -0.020 0.000 0.992 426 E CA 1.079 57.511 56.400 0.053 0.000 0.804 426 E CB 0.013 29.741 29.700 0.048 0.000 0.741 426 E HN 0.197 nan 8.360 nan 0.000 0.458 427 A N 0.133 122.909 122.820 -0.073 0.000 1.969 427 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 427 A C 2.258 179.724 177.584 -0.196 0.000 1.169 427 A CA 1.258 53.230 52.037 -0.108 0.000 0.635 427 A CB -0.188 18.751 19.000 -0.101 0.000 0.810 427 A HN 0.222 nan 8.150 nan 0.000 0.445 428 V N -2.128 117.568 119.914 -0.363 0.000 2.426 428 V HA -0.135 3.983 4.120 -0.003 0.000 0.242 428 V C 2.032 177.846 176.094 -0.468 0.000 1.036 428 V CA 1.379 63.333 62.300 -0.576 0.000 1.044 428 V CB -0.863 30.258 31.823 -1.170 0.000 0.688 428 V HN 0.691 nan 8.190 nan 0.000 0.462 429 Y N 0.489 120.732 120.300 -0.096 0.000 2.500 429 Y HA 0.503 5.052 4.550 -0.002 0.000 0.270 429 Y C 1.564 177.448 175.900 -0.026 0.000 1.134 429 Y CA 0.397 58.472 58.100 -0.042 0.000 1.293 429 Y CB 0.100 38.553 38.460 -0.012 0.000 1.063 429 Y HN 0.363 nan 8.280 nan 0.000 0.534 430 G N 1.779 110.629 108.800 0.082 0.000 2.782 430 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.228 430 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.228 430 G C -0.840 174.102 174.900 0.070 0.000 1.372 430 G CA -0.372 44.760 45.100 0.054 0.000 0.862 430 G HN 0.350 nan 8.290 nan 0.000 0.547 431 K N -0.169 120.258 120.400 0.046 0.000 2.316 431 K HA 0.743 5.061 4.320 -0.003 0.000 0.251 431 K C 1.182 177.800 176.600 0.031 0.000 0.934 431 K CA 0.063 56.375 56.287 0.042 0.000 0.802 431 K CB 1.733 34.253 32.500 0.034 0.000 1.171 431 K HN 2.462 nan 8.250 nan 0.000 0.426 432 G N 2.145 110.961 108.800 0.027 0.000 2.685 432 G HA2 -0.509 3.449 3.960 -0.003 0.000 0.329 432 G HA3 -0.509 3.449 3.960 -0.003 0.000 0.329 432 G C 1.111 176.020 174.900 0.015 0.000 1.271 432 G CA 1.450 46.561 45.100 0.017 0.000 1.003 432 G HN 1.082 nan 8.290 nan 0.000 0.549 433 A N -0.398 122.429 122.820 0.012 0.000 1.986 433 A HA -0.061 4.257 4.320 -0.003 0.000 0.220 433 A C 2.183 179.775 177.584 0.014 0.000 1.171 433 A CA 2.592 54.636 52.037 0.010 0.000 0.640 433 A CB -0.403 18.602 19.000 0.008 0.000 0.811 433 A HN 0.686 nan 8.150 nan 0.000 0.451 434 K N -0.878 119.533 120.400 0.018 0.000 2.404 434 K HA 0.074 4.393 4.320 -0.003 0.000 0.194 434 K C 0.807 177.426 176.600 0.032 0.000 1.023 434 K CA -0.288 56.011 56.287 0.021 0.000 1.094 434 K CB 0.160 32.671 32.500 0.018 0.000 0.841 434 K HN 0.382 nan 8.250 nan 0.000 0.523 435 R N 1.654 122.176 120.500 0.036 0.000 2.522 435 R HA 0.198 4.536 4.340 -0.003 0.000 0.284 435 R C -0.993 175.339 176.300 0.054 0.000 1.032 435 R CA 0.203 56.336 56.100 0.055 0.000 1.049 435 R CB 0.398 30.721 30.300 0.038 0.000 0.956 435 R HN 0.103 nan 8.270 nan 0.000 0.422 436 A N 3.430 126.306 122.820 0.092 0.000 2.599 436 A HA 0.313 4.631 4.320 -0.003 0.000 0.294 436 A C -1.345 176.338 177.584 0.165 0.000 1.055 436 A CA -0.770 51.319 52.037 0.087 0.000 0.683 436 A CB 1.481 20.516 19.000 0.059 0.000 1.278 436 A HN 0.446 nan 8.150 nan 0.000 0.412 437 V N 3.947 123.946 119.914 0.141 0.000 2.455 437 V HA 0.359 4.477 4.120 -0.003 0.000 0.273 437 V C -1.283 174.898 176.094 0.145 0.000 1.045 437 V CA -0.572 61.855 62.300 0.211 0.000 0.976 437 V CB 0.492 32.398 31.823 0.137 0.000 0.993 437 V HN 0.873 nan 8.190 nan 0.000 0.475 438 P HA 0.188 nan 4.420 nan 0.000 0.274 438 P C -0.392 176.932 177.300 0.039 0.000 1.260 438 P CA -0.584 62.541 63.100 0.042 0.000 0.793 438 P CB 0.688 32.372 31.700 -0.027 0.000 1.048 439 D N 0.118 120.525 120.400 0.012 0.000 2.400 439 D HA -0.058 4.580 4.640 -0.003 0.000 0.238 439 D C 1.341 177.638 176.300 -0.005 0.000 1.157 439 D CA 0.154 54.160 54.000 0.010 0.000 0.889 439 D CB 0.689 41.489 40.800 -0.000 0.000 1.199 439 D HN 0.513 nan 8.370 nan 0.000 0.436 440 E N 1.377 121.576 120.200 -0.001 0.000 2.136 440 E HA -0.209 4.139 4.350 -0.003 0.000 0.202 440 E C -0.943 175.580 176.600 -0.129 0.000 1.019 440 E CA 1.366 57.738 56.400 -0.046 0.000 0.819 440 E CB -0.348 29.354 29.700 0.003 0.000 0.739 440 E HN 0.274 nan 8.360 nan 0.000 0.458 441 P HA -0.159 nan 4.420 nan 0.000 0.215 441 P C 1.454 178.725 177.300 -0.049 0.000 1.157 441 P CA 1.193 64.266 63.100 -0.045 0.000 0.868 441 P CB 0.059 31.746 31.700 -0.021 0.000 0.788 442 V N -0.689 119.193 119.914 -0.055 0.000 2.379 442 V HA -0.178 3.941 4.120 -0.003 0.000 0.245 442 V C 2.369 178.415 176.094 -0.080 0.000 1.044 442 V CA 1.363 63.627 62.300 -0.061 0.000 1.036 442 V CB -1.202 30.579 31.823 -0.069 0.000 0.664 442 V HN 0.046 nan 8.190 nan 0.000 0.453 443 L N 1.139 122.311 121.223 -0.084 0.000 2.017 443 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 443 L C 2.454 179.223 176.870 -0.169 0.000 1.073 443 L CA 2.435 57.249 54.840 -0.043 0.000 0.745 443 L CB -0.991 41.090 42.059 0.038 0.000 0.894 443 L HN 0.200 nan 8.230 nan 0.000 0.432 444 A N -0.676 121.842 122.820 -0.503 0.000 1.883 444 A HA -0.289 4.029 4.320 -0.003 0.000 0.217 444 A C 2.345 179.542 177.584 -0.644 0.000 1.186 444 A CA 1.889 53.335 52.037 -0.984 0.000 0.624 444 A CB -0.845 17.411 19.000 -1.240 0.000 0.822 444 A HN 0.650 nan 8.150 nan 0.000 0.444 445 E N -1.318 118.694 120.200 -0.313 0.000 2.110 445 E HA -0.292 4.056 4.350 -0.003 0.000 0.193 445 E C 1.907 178.441 176.600 -0.111 0.000 0.988 445 E CA 1.445 57.745 56.400 -0.167 0.000 0.804 445 E CB -0.242 29.511 29.700 0.089 0.000 0.745 445 E HN 0.783 nan 8.360 nan 0.000 0.458 446 H N 0.563 119.537 119.070 -0.160 0.000 2.321 446 H HA -0.062 4.491 4.556 -0.005 0.000 0.300 446 H C 1.985 177.266 175.328 -0.078 0.000 1.087 446 H CA 1.922 57.900 56.048 -0.115 0.000 1.319 446 H CB -0.280 29.390 29.762 -0.152 0.000 1.379 446 H HN 0.159 nan 8.280 nan 0.000 0.501 447 L N -0.626 120.504 121.223 -0.155 0.000 2.083 447 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 447 L C 2.537 179.323 176.870 -0.140 0.000 1.083 447 L CA 0.989 55.748 54.840 -0.135 0.000 0.752 447 L CB -0.464 41.651 42.059 0.093 0.000 0.899 447 L HN 0.206 nan 8.230 nan 0.000 0.433 448 V N -0.103 119.680 119.914 -0.218 0.000 2.358 448 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 448 V C 2.615 178.641 176.094 -0.113 0.000 1.047 448 V CA 1.598 63.761 62.300 -0.228 0.000 1.035 448 V CB -0.555 30.944 31.823 -0.540 0.000 0.658 448 V HN 0.401 nan 8.190 nan 0.000 0.452 449 R N -0.161 120.282 120.500 -0.096 0.000 2.120 449 R HA -0.120 4.218 4.340 -0.003 0.000 0.234 449 R C 2.390 178.680 176.300 -0.016 0.000 1.123 449 R CA 1.177 57.277 56.100 -0.000 0.000 0.975 449 R CB -0.211 30.116 30.300 0.044 0.000 0.866 449 R HN 0.496 nan 8.270 nan 0.000 0.446 450 K N 0.022 120.343 120.400 -0.132 0.000 2.062 450 K HA -0.025 4.293 4.320 -0.003 0.000 0.205 450 K C 2.114 178.685 176.600 -0.049 0.000 1.051 450 K CA 1.177 57.381 56.287 -0.139 0.000 0.941 450 K CB -0.043 32.300 32.500 -0.260 0.000 0.719 450 K HN 0.112 nan 8.250 nan 0.000 0.440 451 A N 1.620 124.428 122.820 -0.022 0.000 1.930 451 A HA -0.083 4.236 4.320 -0.003 0.000 0.217 451 A C 2.366 180.001 177.584 0.086 0.000 1.175 451 A CA 1.739 53.803 52.037 0.045 0.000 0.627 451 A CB -0.533 18.489 19.000 0.035 0.000 0.815 451 A HN 0.316 nan 8.150 nan 0.000 0.443 452 A N -0.064 122.793 122.820 0.063 0.000 1.902 452 A HA 0.170 4.488 4.320 -0.003 0.000 0.217 452 A C 2.498 180.146 177.584 0.107 0.000 1.181 452 A CA 2.029 54.142 52.037 0.127 0.000 0.623 452 A CB -0.984 18.099 19.000 0.137 0.000 0.818 452 A HN 1.009 nan 8.150 nan 0.000 0.443 453 A N 0.021 122.823 122.820 -0.030 0.000 1.877 453 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 453 A C 2.117 179.575 177.584 -0.210 0.000 1.186 453 A CA 1.549 53.357 52.037 -0.382 0.000 0.620 453 A CB -0.638 18.169 19.000 -0.322 0.000 0.822 453 A HN 0.491 nan 8.150 nan 0.000 0.443 454 I N -1.733 118.825 120.570 -0.020 0.000 2.208 454 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 454 I C 2.520 178.716 176.117 0.132 0.000 1.097 454 I CA 1.436 62.786 61.300 0.083 0.000 1.363 454 I CB -0.338 37.762 38.000 0.167 0.000 1.051 454 I HN 0.709 nan 8.210 nan 0.000 0.413 455 W N 2.088 123.371 121.300 -0.029 0.000 2.338 455 W HA -0.214 4.441 4.660 -0.008 0.000 0.304 455 W C 2.207 178.695 176.519 -0.050 0.000 1.212 455 W CA 1.454 58.788 57.345 -0.019 0.000 1.264 455 W CB 0.042 29.510 29.460 0.012 0.000 1.142 455 W HN 0.152 nan 8.180 nan 0.000 0.512 456 E N 0.447 120.655 120.200 0.014 0.000 2.158 456 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 456 E C 2.214 178.747 176.600 -0.112 0.000 0.982 456 E CA 0.968 57.322 56.400 -0.078 0.000 0.823 456 E CB -0.635 29.071 29.700 0.010 0.000 0.766 456 E HN 0.431 nan 8.360 nan 0.000 0.468 457 L N 0.661 121.817 121.223 -0.112 0.000 2.446 457 L HA 0.014 4.352 4.340 -0.003 0.000 0.219 457 L C 2.452 179.321 176.870 -0.002 0.000 1.116 457 L CA 0.320 55.172 54.840 0.019 0.000 0.844 457 L CB -0.186 41.890 42.059 0.028 0.000 0.970 457 L HN 0.096 nan 8.230 nan 0.000 0.457 458 E N 1.034 121.068 120.200 -0.277 0.000 2.033 458 E HA -0.336 4.012 4.350 -0.003 0.000 0.199 458 E C 2.287 178.587 176.600 -0.500 0.000 1.011 458 E CA 1.698 57.627 56.400 -0.785 0.000 0.815 458 E CB 0.064 29.243 29.700 -0.869 0.000 0.755 458 E HN 0.172 nan 8.360 nan 0.000 0.451 459 R N 0.645 120.951 120.500 -0.322 0.000 2.080 459 R HA -0.098 4.240 4.340 -0.003 0.000 0.236 459 R C -0.839 175.408 176.300 -0.088 0.000 1.137 459 R CA 2.206 58.183 56.100 -0.205 0.000 0.943 459 R CB -1.545 28.644 30.300 -0.185 0.000 0.846 459 R HN 0.260 nan 8.270 nan 0.000 0.431 460 P HA -0.088 nan 4.420 nan 0.000 0.215 460 P C 1.016 178.318 177.300 0.003 0.000 1.153 460 P CA 1.323 64.422 63.100 -0.002 0.000 0.853 460 P CB -0.163 31.554 31.700 0.030 0.000 0.788 461 F N -1.035 118.906 119.950 -0.015 0.000 2.113 461 F HA -0.106 4.418 4.527 -0.005 0.000 0.297 461 F C 2.267 178.111 175.800 0.074 0.000 1.103 461 F CA 1.281 59.331 58.000 0.084 0.000 1.248 461 F CB -1.199 37.960 39.000 0.265 0.000 0.999 461 F HN -0.210 nan 8.300 nan 0.000 0.475 462 L N -0.558 120.767 121.223 0.171 0.000 2.083 462 L HA -0.223 4.116 4.340 -0.003 0.000 0.209 462 L C 2.032 178.926 176.870 0.039 0.000 1.083 462 L CA 1.105 56.005 54.840 0.100 0.000 0.752 462 L CB -0.663 41.383 42.059 -0.022 0.000 0.899 462 L HN 0.065 nan 8.230 nan 0.000 0.433 463 D N -0.087 120.312 120.400 -0.001 0.000 2.097 463 D HA -0.229 4.409 4.640 -0.003 0.000 0.195 463 D C 2.053 178.339 176.300 -0.023 0.000 0.989 463 D CA 1.257 55.244 54.000 -0.022 0.000 0.827 463 D CB 0.034 40.811 40.800 -0.038 0.000 0.966 463 D HN 0.355 nan 8.370 nan 0.000 0.456 464 E N 0.115 120.292 120.200 -0.038 0.000 2.072 464 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 464 E C 2.334 178.920 176.600 -0.023 0.000 0.985 464 E CA 0.375 56.741 56.400 -0.055 0.000 0.801 464 E CB -0.067 29.560 29.700 -0.122 0.000 0.750 464 E HN 0.191 nan 8.360 nan 0.000 0.452 465 L N 0.461 121.697 121.223 0.020 0.000 2.042 465 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 465 L C 2.820 179.695 176.870 0.009 0.000 1.076 465 L CA 1.342 56.205 54.840 0.037 0.000 0.749 465 L CB -0.377 41.743 42.059 0.102 0.000 0.893 465 L HN 0.099 nan 8.230 nan 0.000 0.432 466 R N 0.522 121.027 120.500 0.008 0.000 2.081 466 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 466 R C 2.336 178.620 176.300 -0.027 0.000 1.131 466 R CA 1.543 57.638 56.100 -0.009 0.000 0.960 466 R CB -0.269 30.027 30.300 -0.008 0.000 0.856 466 R HN 0.197 nan 8.270 nan 0.000 0.436 467 R N -0.212 120.271 120.500 -0.028 0.000 2.096 467 R HA -0.023 4.315 4.340 -0.003 0.000 0.235 467 R C 1.263 177.537 176.300 -0.043 0.000 1.127 467 R CA 1.433 57.514 56.100 -0.032 0.000 0.968 467 R CB -0.298 29.985 30.300 -0.029 0.000 0.861 467 R HN 0.258 nan 8.270 nan 0.000 0.440 468 N N 0.823 119.491 118.700 -0.052 0.000 2.461 468 N HA -0.052 4.686 4.740 -0.003 0.000 0.188 468 N C -0.454 174.996 175.510 -0.100 0.000 1.134 468 N CA 0.409 53.412 53.050 -0.078 0.000 0.878 468 N CB 0.180 38.615 38.487 -0.087 0.000 0.972 468 N HN 0.189 nan 8.380 nan 0.000 0.456 469 E N -0.676 119.463 120.200 -0.101 0.000 2.513 469 E HA -0.267 4.082 4.350 -0.003 0.000 0.257 469 E C -0.221 176.305 176.600 -0.124 0.000 1.098 469 E CA 0.280 56.580 56.400 -0.166 0.000 0.752 469 E CB -1.386 28.116 29.700 -0.331 0.000 1.324 469 E HN 0.521 nan 8.360 nan 0.000 0.403 470 Q N -0.630 119.151 119.800 -0.032 0.000 2.171 470 Q HA -0.011 4.327 4.340 -0.003 0.000 0.218 470 Q C 1.306 177.334 176.000 0.046 0.000 0.822 470 Q CA 0.261 56.081 55.803 0.029 0.000 0.987 470 Q CB 0.508 29.259 28.738 0.022 0.000 1.144 470 Q HN 0.367 nan 8.270 nan 0.000 0.494 471 D N 1.064 121.486 120.400 0.035 0.000 2.117 471 D HA -0.214 4.424 4.640 -0.003 0.000 0.197 471 D C 1.523 177.856 176.300 0.055 0.000 0.987 471 D CA 1.021 55.052 54.000 0.052 0.000 0.829 471 D CB -0.090 40.731 40.800 0.036 0.000 0.961 471 D HN 0.173 nan 8.370 nan 0.000 0.460 472 R N -0.311 120.220 120.500 0.051 0.000 2.115 472 R HA 0.025 4.363 4.340 -0.003 0.000 0.226 472 R C 2.455 178.788 176.300 0.055 0.000 1.100 472 R CA 0.315 56.446 56.100 0.052 0.000 0.980 472 R CB -0.365 29.969 30.300 0.057 0.000 0.875 472 R HN 0.144 nan 8.270 nan 0.000 0.445 473 L N 1.149 122.413 121.223 0.069 0.000 2.042 473 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 473 L C 2.003 178.902 176.870 0.047 0.000 1.076 473 L CA 1.553 56.428 54.840 0.059 0.000 0.749 473 L CB -0.493 41.608 42.059 0.069 0.000 0.893 473 L HN 0.130 nan 8.230 nan 0.000 0.432 474 L N -1.536 119.719 121.223 0.053 0.000 2.007 474 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 474 L C 2.288 179.176 176.870 0.030 0.000 1.073 474 L CA 1.819 56.685 54.840 0.043 0.000 0.744 474 L CB -0.613 41.486 42.059 0.066 0.000 0.898 474 L HN 0.069 nan 8.230 nan 0.000 0.435 475 V N -0.330 119.610 119.914 0.043 0.000 2.453 475 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 475 V C 2.187 178.291 176.094 0.018 0.000 1.048 475 V CA 1.985 64.305 62.300 0.033 0.000 1.049 475 V CB -0.639 31.210 31.823 0.043 0.000 0.672 475 V HN 0.519 nan 8.190 nan 0.000 0.457 476 E N -1.101 119.111 120.200 0.020 0.000 2.460 476 E HA 0.114 4.462 4.350 -0.003 0.000 0.200 476 E C 1.563 178.167 176.600 0.007 0.000 1.011 476 E CA 0.176 56.584 56.400 0.012 0.000 0.912 476 E CB 0.612 30.322 29.700 0.016 0.000 0.953 476 E HN 0.428 nan 8.360 nan 0.000 0.494 477 L N 0.220 121.450 121.223 0.011 0.000 2.777 477 L HA 0.121 4.460 4.340 -0.003 0.000 0.172 477 L C 1.789 178.662 176.870 0.005 0.000 1.179 477 L CA 0.643 55.488 54.840 0.008 0.000 0.859 477 L CB 0.229 42.297 42.059 0.014 0.000 1.269 477 L HN -0.226 nan 8.230 nan 0.000 0.511 478 E N 0.143 120.352 120.200 0.015 0.000 2.077 478 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 478 E C 2.021 178.608 176.600 -0.021 0.000 0.989 478 E CA 1.547 57.953 56.400 0.010 0.000 0.800 478 E CB -0.239 29.483 29.700 0.037 0.000 0.746 478 E HN 0.609 nan 8.360 nan 0.000 0.452 479 Q N -0.298 119.485 119.800 -0.029 0.000 2.079 479 Q HA -0.088 4.251 4.340 -0.003 0.000 0.200 479 Q C -0.550 175.425 176.000 -0.042 0.000 0.974 479 Q CA 1.317 57.090 55.803 -0.050 0.000 0.840 479 Q CB -0.820 27.888 28.738 -0.049 0.000 0.898 479 Q HN 0.238 nan 8.270 nan 0.000 0.430 480 P HA -0.149 nan 4.420 nan 0.000 0.219 480 P C 1.251 178.534 177.300 -0.028 0.000 1.150 480 P CA 0.825 63.908 63.100 -0.028 0.000 0.814 480 P CB 0.019 31.707 31.700 -0.020 0.000 0.787 481 L N -0.597 120.610 121.223 -0.025 0.000 2.083 481 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 481 L C 2.367 179.218 176.870 -0.031 0.000 1.083 481 L CA 1.845 56.667 54.840 -0.029 0.000 0.752 481 L CB -1.486 40.557 42.059 -0.026 0.000 0.899 481 L HN -0.105 nan 8.230 nan 0.000 0.433 482 S N -1.352 114.326 115.700 -0.036 0.000 2.383 482 S HA -0.200 4.268 4.470 -0.003 0.000 0.229 482 S C 2.082 176.667 174.600 -0.025 0.000 1.030 482 S CA 1.703 59.881 58.200 -0.037 0.000 1.002 482 S CB -0.331 62.829 63.200 -0.067 0.000 0.829 482 S HN 0.674 nan 8.310 nan 0.000 0.467 483 S N 0.937 116.617 115.700 -0.034 0.000 2.402 483 S HA 0.105 4.573 4.470 -0.003 0.000 0.229 483 S C 1.707 176.304 174.600 -0.005 0.000 1.021 483 S CA 1.112 59.294 58.200 -0.031 0.000 0.974 483 S CB -0.315 62.859 63.200 -0.043 0.000 0.800 483 S HN 0.529 nan 8.310 nan 0.000 0.484 484 I N 1.268 121.836 120.570 -0.005 0.000 2.286 484 I HA -0.129 4.039 4.170 -0.003 0.000 0.245 484 I C 1.937 178.076 176.117 0.036 0.000 1.104 484 I CA 0.977 62.282 61.300 0.008 0.000 1.397 484 I CB -0.312 37.681 38.000 -0.012 0.000 1.072 484 I HN 0.227 nan 8.210 nan 0.000 0.417 485 L N 0.515 121.756 121.223 0.030 0.000 2.093 485 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 485 L C 2.861 179.864 176.870 0.221 0.000 1.085 485 L CA 1.181 56.078 54.840 0.095 0.000 0.755 485 L CB -0.727 41.379 42.059 0.079 0.000 0.904 485 L HN 0.230 nan 8.230 nan 0.000 0.435 486 A N 0.129 123.039 122.820 0.149 0.000 1.902 486 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 486 A C 2.170 179.880 177.584 0.209 0.000 1.181 486 A CA 1.692 53.828 52.037 0.165 0.000 0.623 486 A CB -0.393 18.631 19.000 0.040 0.000 0.818 486 A HN 0.466 nan 8.150 nan 0.000 0.443 487 E N -0.674 119.614 120.200 0.147 0.000 2.072 487 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 487 E C 2.096 178.831 176.600 0.226 0.000 0.985 487 E CA 1.434 57.932 56.400 0.163 0.000 0.801 487 E CB -0.291 29.461 29.700 0.086 0.000 0.750 487 E HN 0.672 nan 8.360 nan 0.000 0.452 488 M N 0.666 120.402 119.600 0.227 0.000 2.117 488 M HA -0.185 4.293 4.480 -0.003 0.000 0.262 488 M C 2.065 178.568 176.300 0.338 0.000 1.065 488 M CA 1.564 57.025 55.300 0.268 0.000 1.114 488 M CB -0.181 32.582 32.600 0.272 0.000 1.361 488 M HN 0.048 nan 8.290 nan 0.000 0.408 489 E N -0.216 120.247 120.200 0.440 0.000 2.072 489 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 489 E C 1.821 178.773 176.600 0.587 0.000 0.985 489 E CA 1.209 57.914 56.400 0.509 0.000 0.801 489 E CB -0.254 29.829 29.700 0.637 0.000 0.750 489 E HN 0.388 nan 8.360 nan 0.000 0.452 490 F N 1.633 121.794 119.950 0.351 0.000 2.134 490 F HA -0.133 4.392 4.527 -0.003 0.000 0.299 490 F C 2.186 178.043 175.800 0.096 0.000 1.097 490 F CA 1.277 59.364 58.000 0.145 0.000 1.264 490 F CB -0.434 38.533 39.000 -0.055 0.000 1.001 490 F HN -0.062 nan 8.300 nan 0.000 0.479 491 A N 0.272 123.106 122.820 0.023 0.000 1.877 491 A HA 0.252 4.571 4.320 -0.003 0.000 0.216 491 A C 1.725 179.252 177.584 -0.095 0.000 1.186 491 A CA 1.409 53.373 52.037 -0.120 0.000 0.620 491 A CB -1.572 17.418 19.000 -0.018 0.000 0.822 491 A HN 1.043 nan 8.150 nan 0.000 0.443 492 G N -2.621 106.149 108.800 -0.051 0.000 2.855 492 G HA2 0.019 3.977 3.960 -0.003 0.000 0.352 492 G HA3 0.019 3.977 3.960 -0.003 0.000 0.352 492 G C -0.483 174.302 174.900 -0.190 0.000 1.415 492 G CA -0.316 44.574 45.100 -0.351 0.000 0.871 492 G HN 1.191 nan 8.290 nan 0.000 0.543 493 V N 0.639 120.437 119.914 -0.193 0.000 2.487 493 V HA 0.555 4.673 4.120 -0.003 0.000 0.298 493 V C 0.554 176.624 176.094 -0.040 0.000 1.028 493 V CA -0.630 61.646 62.300 -0.039 0.000 0.860 493 V CB 1.699 33.570 31.823 0.079 0.000 0.991 493 V HN 0.963 nan 8.190 nan 0.000 0.427 494 K N 3.046 123.432 120.400 -0.023 0.000 2.350 494 K HA 0.515 4.833 4.320 -0.003 0.000 0.279 494 K C -0.936 175.632 176.600 -0.053 0.000 1.027 494 K CA -0.121 56.138 56.287 -0.048 0.000 0.969 494 K CB 1.015 33.489 32.500 -0.043 0.000 0.954 494 K HN 0.506 nan 8.250 nan 0.000 0.474 495 V N 3.642 123.486 119.914 -0.116 0.000 2.540 495 V HA 0.095 4.213 4.120 -0.003 0.000 0.302 495 V C -0.570 175.437 176.094 -0.145 0.000 1.035 495 V CA -0.865 61.306 62.300 -0.215 0.000 0.873 495 V CB 1.673 33.328 31.823 -0.281 0.000 0.992 495 V HN 0.816 nan 8.190 nan 0.000 0.428 496 D N 3.233 123.548 120.400 -0.143 0.000 2.517 496 D HA 0.073 4.711 4.640 -0.003 0.000 0.220 496 D C 1.547 177.787 176.300 -0.099 0.000 1.158 496 D CA 0.312 54.259 54.000 -0.089 0.000 0.992 496 D CB 1.124 41.889 40.800 -0.060 0.000 1.058 496 D HN 0.775 nan 8.370 nan 0.000 0.516 497 T N 0.794 115.295 114.554 -0.088 0.000 2.788 497 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 497 T C 1.684 176.349 174.700 -0.058 0.000 1.044 497 T CA 0.673 62.727 62.100 -0.077 0.000 1.139 497 T CB 0.089 68.920 68.868 -0.061 0.000 0.867 497 T HN 0.125 nan 8.240 nan 0.000 0.454 498 K N 1.090 121.462 120.400 -0.048 0.000 2.057 498 K HA 0.012 4.330 4.320 -0.003 0.000 0.207 498 K C 2.508 179.083 176.600 -0.041 0.000 1.049 498 K CA 1.383 57.647 56.287 -0.038 0.000 0.931 498 K CB -0.445 32.037 32.500 -0.030 0.000 0.714 498 K HN 0.340 nan 8.250 nan 0.000 0.440 499 R N 1.337 121.808 120.500 -0.048 0.000 2.073 499 R HA 0.003 4.341 4.340 -0.003 0.000 0.234 499 R C 2.359 178.626 176.300 -0.055 0.000 1.134 499 R CA 1.108 57.177 56.100 -0.051 0.000 0.952 499 R CB -0.675 29.592 30.300 -0.055 0.000 0.850 499 R HN 0.120 nan 8.270 nan 0.000 0.433 500 L N 0.275 121.458 121.223 -0.065 0.000 2.046 500 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 500 L C 2.252 179.096 176.870 -0.042 0.000 1.077 500 L CA 1.849 56.654 54.840 -0.058 0.000 0.747 500 L CB -0.445 41.570 42.059 -0.075 0.000 0.896 500 L HN 0.377 nan 8.230 nan 0.000 0.432 501 E N -0.678 119.497 120.200 -0.041 0.000 2.153 501 E HA -0.291 4.057 4.350 -0.003 0.000 0.194 501 E C 2.074 178.656 176.600 -0.030 0.000 0.988 501 E CA 1.023 57.403 56.400 -0.032 0.000 0.811 501 E CB -0.018 29.664 29.700 -0.030 0.000 0.746 501 E HN 0.332 nan 8.360 nan 0.000 0.466 502 Q N 0.727 120.507 119.800 -0.032 0.000 2.083 502 Q HA -0.073 4.265 4.340 -0.003 0.000 0.198 502 Q C 1.957 177.938 176.000 -0.032 0.000 0.969 502 Q CA 1.469 57.254 55.803 -0.030 0.000 0.838 502 Q CB -0.032 28.687 28.738 -0.031 0.000 0.900 502 Q HN 0.266 nan 8.270 nan 0.000 0.436 503 M N -1.055 118.523 119.600 -0.037 0.000 2.159 503 M HA -0.060 4.418 4.480 -0.003 0.000 0.263 503 M C 2.046 178.327 176.300 -0.031 0.000 1.063 503 M CA 1.567 56.844 55.300 -0.037 0.000 1.110 503 M CB -0.592 31.983 32.600 -0.041 0.000 1.374 503 M HN 0.387 nan 8.290 nan 0.000 0.411 504 G N 0.765 109.548 108.800 -0.028 0.000 2.422 504 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.218 504 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.218 504 G C 1.629 176.513 174.900 -0.027 0.000 1.146 504 G CA 0.737 45.821 45.100 -0.026 0.000 0.769 504 G HN 0.401 nan 8.290 nan 0.000 0.547 505 K N 0.840 121.226 120.400 -0.024 0.000 2.002 505 K HA -0.114 4.205 4.320 -0.003 0.000 0.209 505 K C 2.568 179.156 176.600 -0.021 0.000 1.048 505 K CA 1.618 57.893 56.287 -0.021 0.000 0.930 505 K CB -0.259 32.230 32.500 -0.019 0.000 0.714 505 K HN 0.621 nan 8.250 nan 0.000 0.438 506 E N 1.062 121.248 120.200 -0.022 0.000 2.204 506 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 506 E C 2.044 178.629 176.600 -0.025 0.000 0.989 506 E CA 0.779 57.166 56.400 -0.021 0.000 0.824 506 E CB -0.223 29.464 29.700 -0.021 0.000 0.756 506 E HN 0.095 nan 8.360 nan 0.000 0.477 507 L N 1.513 122.716 121.223 -0.033 0.000 2.093 507 L HA 0.012 4.350 4.340 -0.003 0.000 0.208 507 L C 2.424 179.263 176.870 -0.053 0.000 1.085 507 L CA 1.847 56.657 54.840 -0.048 0.000 0.755 507 L CB -0.634 41.393 42.059 -0.052 0.000 0.904 507 L HN 0.192 nan 8.230 nan 0.000 0.435 508 A N -0.939 121.857 122.820 -0.039 0.000 1.933 508 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 508 A C 2.167 179.739 177.584 -0.021 0.000 1.175 508 A CA 1.732 53.750 52.037 -0.032 0.000 0.628 508 A CB -0.528 18.459 19.000 -0.021 0.000 0.814 508 A HN 0.584 nan 8.150 nan 0.000 0.444 509 E N -0.398 119.792 120.200 -0.016 0.000 2.051 509 E HA -0.225 4.123 4.350 -0.003 0.000 0.192 509 E C 2.332 178.929 176.600 -0.005 0.000 0.991 509 E CA 1.445 57.841 56.400 -0.007 0.000 0.799 509 E CB -0.203 29.494 29.700 -0.005 0.000 0.748 509 E HN 0.736 nan 8.360 nan 0.000 0.449 510 Q N 0.414 120.206 119.800 -0.013 0.000 2.084 510 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 510 Q C 2.397 178.383 176.000 -0.023 0.000 0.978 510 Q CA 0.944 56.742 55.803 -0.008 0.000 0.844 510 Q CB -0.100 28.628 28.738 -0.018 0.000 0.898 510 Q HN 0.302 nan 8.270 nan 0.000 0.426 511 L N 0.028 121.220 121.223 -0.051 0.000 2.046 511 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 511 L C 2.403 179.295 176.870 0.037 0.000 1.077 511 L CA 1.191 56.010 54.840 -0.035 0.000 0.747 511 L CB -0.807 41.200 42.059 -0.085 0.000 0.896 511 L HN 0.365 nan 8.230 nan 0.000 0.432 512 G N -1.011 107.799 108.800 0.017 0.000 2.440 512 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 512 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 512 G C 1.551 176.453 174.900 0.004 0.000 1.154 512 G CA 1.335 46.446 45.100 0.019 0.000 0.767 512 G HN 0.289 nan 8.290 nan 0.000 0.552 513 T N 0.777 115.337 114.554 0.009 0.000 2.708 513 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 513 T C 2.574 177.274 174.700 0.000 0.000 1.037 513 T CA 1.354 63.460 62.100 0.010 0.000 1.146 513 T CB -0.272 68.611 68.868 0.026 0.000 0.865 513 T HN 0.076 nan 8.240 nan 0.000 0.435 514 V N 1.356 121.284 119.914 0.023 0.000 2.427 514 V HA -0.130 3.988 4.120 -0.003 0.000 0.248 514 V C 2.499 178.528 176.094 -0.109 0.000 1.051 514 V CA 1.616 63.934 62.300 0.029 0.000 1.048 514 V CB -0.596 31.296 31.823 0.116 0.000 0.666 514 V HN 0.532 nan 8.190 nan 0.000 0.456 515 E N -0.150 119.960 120.200 -0.150 0.000 2.058 515 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 515 E C 2.346 178.516 176.600 -0.715 0.000 0.997 515 E CA 1.412 57.508 56.400 -0.508 0.000 0.801 515 E CB -0.013 29.513 29.700 -0.291 0.000 0.746 515 E HN 0.518 nan 8.360 nan 0.000 0.450 516 Q N 0.227 119.844 119.800 -0.304 0.000 2.084 516 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 516 Q C 2.213 178.150 176.000 -0.105 0.000 0.978 516 Q CA 1.215 56.938 55.803 -0.133 0.000 0.844 516 Q CB -0.419 28.317 28.738 -0.003 0.000 0.898 516 Q HN 0.090 nan 8.270 nan 0.000 0.426 517 R N 0.953 121.394 120.500 -0.099 0.000 2.096 517 R HA -0.029 4.309 4.340 -0.003 0.000 0.235 517 R C 2.110 178.380 176.300 -0.050 0.000 1.127 517 R CA 1.104 57.180 56.100 -0.039 0.000 0.968 517 R CB -0.630 29.662 30.300 -0.014 0.000 0.861 517 R HN 0.277 nan 8.270 nan 0.000 0.440 518 I N -0.361 120.105 120.570 -0.174 0.000 2.226 518 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 518 I C 1.560 177.682 176.117 0.009 0.000 1.100 518 I CA 1.127 62.337 61.300 -0.150 0.000 1.374 518 I CB -0.331 37.445 38.000 -0.373 0.000 1.057 518 I HN 0.149 nan 8.210 nan 0.000 0.413 519 Y N 0.785 121.077 120.300 -0.013 0.000 2.200 519 Y HA -0.234 4.314 4.550 -0.003 0.000 0.290 519 Y C 2.572 178.512 175.900 0.066 0.000 1.137 519 Y CA 1.093 59.219 58.100 0.043 0.000 1.163 519 Y CB -0.997 37.452 38.460 -0.018 0.000 0.988 519 Y HN 0.273 nan 8.280 nan 0.000 0.518 520 E N 0.471 120.784 120.200 0.188 0.000 2.038 520 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 520 E C 2.038 178.710 176.600 0.121 0.000 1.000 520 E CA 1.401 57.877 56.400 0.125 0.000 0.803 520 E CB -0.367 29.381 29.700 0.082 0.000 0.750 520 E HN 0.436 nan 8.360 nan 0.000 0.448 521 L N 0.241 121.539 121.223 0.124 0.000 2.131 521 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 521 L C 2.540 179.499 176.870 0.149 0.000 1.092 521 L CA 0.971 55.908 54.840 0.161 0.000 0.759 521 L CB -0.299 41.870 42.059 0.183 0.000 0.903 521 L HN 0.238 nan 8.230 nan 0.000 0.435 522 A N -0.767 122.137 122.820 0.139 0.000 2.072 522 A HA 0.243 4.561 4.320 -0.003 0.000 0.216 522 A C 1.846 179.467 177.584 0.062 0.000 1.156 522 A CA 0.859 52.941 52.037 0.075 0.000 0.701 522 A CB -0.258 18.861 19.000 0.197 0.000 0.816 522 A HN 0.490 nan 8.150 nan 0.000 0.458 523 G N -1.095 107.768 108.800 0.104 0.000 2.143 523 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.249 523 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.249 523 G C -0.046 174.893 174.900 0.065 0.000 0.981 523 G CA 0.815 45.958 45.100 0.071 0.000 0.665 523 G HN 1.601 nan 8.290 nan 0.000 0.528 524 Q N -1.602 118.266 119.800 0.113 0.000 2.776 524 Q HA 0.571 4.909 4.340 -0.003 0.000 0.289 524 Q C -1.347 174.730 176.000 0.128 0.000 0.912 524 Q CA -1.019 54.830 55.803 0.077 0.000 0.789 524 Q CB 0.714 29.475 28.738 0.038 0.000 1.498 524 Q HN 0.258 nan 8.270 nan 0.000 0.408 525 E N 0.960 121.097 120.200 -0.106 0.000 2.313 525 E HA 0.637 4.985 4.350 -0.003 0.000 0.272 525 E C -0.910 175.650 176.600 -0.066 0.000 1.038 525 E CA -0.337 55.750 56.400 -0.521 0.000 0.863 525 E CB 0.903 30.153 29.700 -0.749 0.000 1.060 525 E HN 0.448 nan 8.360 nan 0.000 0.402 526 F N -0.645 119.146 119.950 -0.265 0.000 2.773 526 F HA 0.324 4.849 4.527 -0.003 0.000 0.314 526 F C -1.049 174.785 175.800 0.055 0.000 1.160 526 F CA -1.452 56.515 58.000 -0.056 0.000 0.920 526 F CB 0.706 39.704 39.000 -0.004 0.000 1.323 526 F HN 0.131 nan 8.300 nan 0.000 0.457 527 N N 2.041 120.804 118.700 0.105 0.000 2.415 527 N HA 0.254 4.992 4.740 -0.003 0.000 0.250 527 N C 0.856 176.370 175.510 0.006 0.000 1.127 527 N CA -0.031 53.030 53.050 0.018 0.000 0.945 527 N CB 0.361 38.898 38.487 0.083 0.000 1.196 527 N HN 0.791 nan 8.380 nan 0.000 0.499 528 I N 2.384 122.789 120.570 -0.275 0.000 2.423 528 I HA -0.284 3.884 4.170 -0.003 0.000 0.254 528 I C 0.776 176.933 176.117 0.067 0.000 1.151 528 I CA 0.940 62.100 61.300 -0.233 0.000 1.421 528 I CB -0.142 37.449 38.000 -0.682 0.000 1.079 528 I HN 0.415 nan 8.210 nan 0.000 0.431 529 N N -0.012 118.756 118.700 0.114 0.000 2.461 529 N HA -0.039 4.699 4.740 -0.003 0.000 0.188 529 N C 0.408 175.995 175.510 0.128 0.000 1.134 529 N CA 0.154 53.296 53.050 0.154 0.000 0.878 529 N CB 0.133 38.706 38.487 0.143 0.000 0.972 529 N HN 0.060 nan 8.380 nan 0.000 0.456 530 S N 0.580 116.365 115.700 0.141 0.000 2.461 530 S HA 0.335 4.803 4.470 -0.003 0.000 0.322 530 S C -1.864 172.830 174.600 0.157 0.000 1.063 530 S CA -1.887 56.395 58.200 0.136 0.000 1.120 530 S CB 0.908 64.190 63.200 0.135 0.000 0.968 530 S HN -0.107 nan 8.310 nan 0.000 0.467 531 P HA -0.123 nan 4.420 nan 0.000 0.218 531 P C 1.260 178.661 177.300 0.168 0.000 1.148 531 P CA 0.914 64.107 63.100 0.155 0.000 0.822 531 P CB 0.211 31.990 31.700 0.131 0.000 0.784 532 K N -0.103 120.377 120.400 0.132 0.000 2.025 532 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 532 K C 2.158 178.837 176.600 0.133 0.000 1.049 532 K CA 1.361 57.719 56.287 0.118 0.000 0.933 532 K CB -0.243 32.300 32.500 0.072 0.000 0.714 532 K HN 0.089 nan 8.250 nan 0.000 0.438 533 Q N 0.351 120.230 119.800 0.131 0.000 2.079 533 Q HA -0.153 4.185 4.340 -0.003 0.000 0.200 533 Q C 2.170 178.204 176.000 0.057 0.000 0.974 533 Q CA 1.154 57.029 55.803 0.120 0.000 0.840 533 Q CB -0.079 28.786 28.738 0.212 0.000 0.898 533 Q HN 0.246 nan 8.270 nan 0.000 0.430 534 L N 0.456 121.772 121.223 0.155 0.000 2.046 534 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 534 L C 2.066 178.902 176.870 -0.056 0.000 1.077 534 L CA 2.173 57.065 54.840 0.086 0.000 0.747 534 L CB -0.941 41.241 42.059 0.206 0.000 0.896 534 L HN 0.156 nan 8.230 nan 0.000 0.432 535 G N -1.060 107.816 108.800 0.127 0.000 2.442 535 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.219 535 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.219 535 G C 1.516 176.506 174.900 0.150 0.000 1.141 535 G CA 1.074 46.358 45.100 0.307 0.000 0.763 535 G HN 0.342 nan 8.290 nan 0.000 0.554 536 V N 1.455 121.438 119.914 0.115 0.000 2.295 536 V HA -0.141 3.977 4.120 -0.003 0.000 0.246 536 V C 2.796 178.785 176.094 -0.175 0.000 1.049 536 V CA 1.121 63.441 62.300 0.034 0.000 1.024 536 V CB -0.330 31.498 31.823 0.010 0.000 0.648 536 V HN 0.264 nan 8.190 nan 0.000 0.447 537 I N -0.245 120.118 120.570 -0.345 0.000 2.179 537 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 537 I C 2.339 178.186 176.117 -0.449 0.000 1.088 537 I CA 1.897 62.907 61.300 -0.483 0.000 1.357 537 I CB -1.038 36.440 38.000 -0.869 0.000 1.051 537 I HN 0.275 nan 8.210 nan 0.000 0.409 538 L N -0.795 120.092 121.223 -0.559 0.000 2.044 538 L HA -0.153 4.185 4.340 -0.003 0.000 0.205 538 L C 2.320 178.725 176.870 -0.775 0.000 1.075 538 L CA 1.309 55.691 54.840 -0.763 0.000 0.747 538 L CB -0.633 40.739 42.059 -1.146 0.000 0.903 538 L HN 0.080 nan 8.230 nan 0.000 0.435 539 F N -0.690 119.047 119.950 -0.356 0.000 2.754 539 F HA 0.078 4.603 4.527 -0.003 0.000 0.297 539 F C 2.134 177.730 175.800 -0.339 0.000 1.122 539 F CA 0.213 57.937 58.000 -0.460 0.000 1.400 539 F CB -0.144 38.290 39.000 -0.943 0.000 1.117 539 F HN 0.043 nan 8.300 nan 0.000 0.587 540 E N -0.131 119.988 120.200 -0.134 0.000 2.280 540 E HA 0.012 4.360 4.350 -0.003 0.000 0.197 540 E C 1.870 178.415 176.600 -0.091 0.000 0.913 540 E CA -0.005 56.356 56.400 -0.065 0.000 0.995 540 E CB 0.128 29.827 29.700 -0.001 0.000 0.991 540 E HN 0.095 nan 8.360 nan 0.000 0.484 541 K N 1.077 121.396 120.400 -0.136 0.000 2.025 541 K HA -0.017 4.301 4.320 -0.003 0.000 0.207 541 K C 1.809 178.327 176.600 -0.138 0.000 1.049 541 K CA 0.965 57.173 56.287 -0.132 0.000 0.933 541 K CB 0.140 32.539 32.500 -0.168 0.000 0.714 541 K HN 0.046 nan 8.250 nan 0.000 0.438 542 L N 0.602 121.704 121.223 -0.202 0.000 2.592 542 L HA 0.078 4.416 4.340 -0.003 0.000 0.227 542 L C 0.146 176.934 176.870 -0.136 0.000 1.127 542 L CA -0.041 54.680 54.840 -0.198 0.000 0.884 542 L CB 0.267 42.105 42.059 -0.367 0.000 1.065 542 L HN 0.259 nan 8.230 nan 0.000 0.457 543 Q N 0.317 120.040 119.800 -0.128 0.000 2.480 543 Q HA -0.190 4.148 4.340 -0.003 0.000 0.265 543 Q C -0.055 175.884 176.000 -0.101 0.000 1.072 543 Q CA 0.854 56.604 55.803 -0.088 0.000 1.018 543 Q CB -2.081 26.624 28.738 -0.056 0.000 1.433 543 Q HN 0.485 nan 8.270 nan 0.000 0.513 544 L N 1.827 122.973 121.223 -0.128 0.000 2.467 544 L HA 0.200 4.539 4.340 -0.003 0.000 0.270 544 L C -1.226 175.634 176.870 -0.016 0.000 1.205 544 L CA -1.389 53.371 54.840 -0.133 0.000 0.828 544 L CB -0.195 41.769 42.059 -0.159 0.000 1.101 544 L HN -0.081 nan 8.230 nan 0.000 0.479 545 P HA 0.029 nan 4.420 nan 0.000 0.271 545 P C -0.719 176.558 177.300 -0.039 0.000 1.216 545 P CA -0.203 62.828 63.100 -0.116 0.000 0.776 545 P CB 0.976 32.543 31.700 -0.221 0.000 0.881 546 V N 5.128 124.944 119.914 -0.163 0.000 2.334 546 V HA 0.089 4.208 4.120 -0.003 0.000 0.267 546 V C 1.546 177.531 176.094 -0.182 0.000 1.040 546 V CA 0.066 62.149 62.300 -0.362 0.000 0.866 546 V CB 0.257 31.848 31.823 -0.387 0.000 1.019 546 V HN 0.470 nan 8.190 nan 0.000 0.468 547 L N 3.350 124.495 121.223 -0.130 0.000 2.513 547 L HA 0.381 4.719 4.340 -0.003 0.000 0.222 547 L C 0.865 177.709 176.870 -0.043 0.000 1.096 547 L CA 0.473 55.286 54.840 -0.046 0.000 0.857 547 L CB 0.123 42.191 42.059 0.016 0.000 1.026 547 L HN 0.516 nan 8.230 nan 0.000 0.469 548 K N 0.733 121.084 120.400 -0.081 0.000 2.542 548 K HA 0.435 4.753 4.320 -0.003 0.000 0.259 548 K C -1.459 175.100 176.600 -0.069 0.000 0.932 548 K CA -0.621 55.638 56.287 -0.047 0.000 0.820 548 K CB 2.327 34.827 32.500 -0.000 0.000 1.345 548 K HN -0.187 nan 8.250 nan 0.000 0.432 549 K N 1.187 121.563 120.400 -0.039 0.000 2.340 549 K HA 0.401 4.719 4.320 -0.003 0.000 0.244 549 K C -0.562 176.030 176.600 -0.014 0.000 0.973 549 K CA -0.909 55.359 56.287 -0.031 0.000 0.828 549 K CB 2.075 34.552 32.500 -0.039 0.000 1.226 549 K HN 0.780 nan 8.250 nan 0.000 0.437 550 T N -2.471 112.076 114.554 -0.012 0.000 2.948 550 T HA 0.226 4.574 4.350 -0.003 0.000 0.285 550 T C 1.069 175.755 174.700 -0.023 0.000 1.019 550 T CA -0.857 61.240 62.100 -0.005 0.000 1.013 550 T CB 1.521 70.397 68.868 0.013 0.000 1.117 550 T HN 0.638 nan 8.240 nan 0.000 0.533 551 K N -0.148 120.242 120.400 -0.017 0.000 2.286 551 K HA -0.135 4.183 4.320 -0.003 0.000 0.203 551 K C 1.366 177.945 176.600 -0.034 0.000 1.045 551 K CA 1.665 57.938 56.287 -0.023 0.000 0.935 551 K CB -0.398 32.093 32.500 -0.016 0.000 0.737 551 K HN 0.712 nan 8.250 nan 0.000 0.460 552 T N -1.410 113.122 114.554 -0.038 0.000 2.978 552 T HA 0.255 4.603 4.350 -0.003 0.000 0.248 552 T C 0.476 175.115 174.700 -0.100 0.000 1.018 552 T CA 0.251 62.319 62.100 -0.054 0.000 1.026 552 T CB 1.137 69.985 68.868 -0.033 0.000 1.032 552 T HN 0.451 nan 8.240 nan 0.000 0.485 553 G N -0.270 108.463 108.800 -0.113 0.000 2.619 553 G HA2 0.454 4.412 3.960 -0.003 0.000 0.146 553 G HA3 0.454 4.412 3.960 -0.003 0.000 0.146 553 G C -1.734 173.059 174.900 -0.178 0.000 1.192 553 G CA -0.928 44.028 45.100 -0.239 0.000 1.063 553 G HN 0.252 nan 8.290 nan 0.000 0.538 554 Y N 0.978 121.265 120.300 -0.020 0.000 2.359 554 Y HA 0.515 5.063 4.550 -0.003 0.000 0.330 554 Y C 1.119 177.023 175.900 0.006 0.000 1.143 554 Y CA -0.046 57.998 58.100 -0.094 0.000 1.318 554 Y CB 1.549 39.995 38.460 -0.023 0.000 1.234 554 Y HN 0.335 nan 8.280 nan 0.000 0.522 555 S N 1.271 117.042 115.700 0.117 0.000 2.537 555 S HA 0.206 4.674 4.470 -0.003 0.000 0.275 555 S C 0.566 175.317 174.600 0.252 0.000 1.272 555 S CA -0.255 58.028 58.200 0.137 0.000 1.050 555 S CB 0.303 63.546 63.200 0.072 0.000 0.961 555 S HN 0.825 nan 8.310 nan 0.000 0.496 556 T N 0.513 115.210 114.554 0.239 0.000 3.288 556 T HA 0.297 4.645 4.350 -0.003 0.000 0.293 556 T C 0.410 175.213 174.700 0.172 0.000 1.008 556 T CA -0.138 62.113 62.100 0.252 0.000 0.929 556 T CB -0.597 68.412 68.868 0.236 0.000 1.152 556 T HN 0.635 nan 8.240 nan 0.000 0.517 557 S N 0.696 116.483 115.700 0.146 0.000 2.584 557 S HA 0.586 5.054 4.470 -0.003 0.000 0.270 557 S C 1.911 176.579 174.600 0.113 0.000 1.346 557 S CA -0.217 58.053 58.200 0.116 0.000 1.018 557 S CB 0.835 64.094 63.200 0.099 0.000 0.899 557 S HN 0.547 nan 8.310 nan 0.000 0.542 558 A N 1.055 123.934 122.820 0.098 0.000 1.948 558 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 558 A C 1.886 179.522 177.584 0.086 0.000 1.177 558 A CA 2.038 54.130 52.037 0.091 0.000 0.636 558 A CB -1.265 17.782 19.000 0.078 0.000 0.815 558 A HN 0.976 nan 8.150 nan 0.000 0.449 559 D N -0.269 120.180 120.400 0.082 0.000 2.104 559 D HA -0.125 4.514 4.640 -0.003 0.000 0.194 559 D C 1.887 178.240 176.300 0.089 0.000 0.994 559 D CA 1.690 55.736 54.000 0.077 0.000 0.830 559 D CB -0.214 40.630 40.800 0.074 0.000 0.959 559 D HN 0.187 nan 8.370 nan 0.000 0.452 560 V N 0.677 120.653 119.914 0.104 0.000 2.307 560 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 560 V C 2.799 178.978 176.094 0.142 0.000 1.045 560 V CA 1.120 63.494 62.300 0.123 0.000 1.024 560 V CB -0.509 31.401 31.823 0.145 0.000 0.651 560 V HN 0.271 nan 8.190 nan 0.000 0.449 561 L N -0.173 121.132 121.223 0.137 0.000 2.042 561 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 561 L C 2.597 179.534 176.870 0.112 0.000 1.076 561 L CA 1.857 56.773 54.840 0.126 0.000 0.749 561 L CB -0.768 41.357 42.059 0.109 0.000 0.893 561 L HN 0.414 nan 8.230 nan 0.000 0.432 562 E N 0.247 120.504 120.200 0.095 0.000 2.118 562 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 562 E C 2.131 178.782 176.600 0.084 0.000 0.992 562 E CA 1.246 57.692 56.400 0.077 0.000 0.804 562 E CB -0.043 29.694 29.700 0.062 0.000 0.741 562 E HN 0.464 nan 8.360 nan 0.000 0.458 563 K N 0.249 120.711 120.400 0.105 0.000 2.288 563 K HA -0.029 4.289 4.320 -0.003 0.000 0.201 563 K C 1.886 178.600 176.600 0.189 0.000 1.048 563 K CA 0.632 56.993 56.287 0.123 0.000 0.956 563 K CB 0.127 32.703 32.500 0.126 0.000 0.746 563 K HN 0.151 nan 8.250 nan 0.000 0.461 564 L N -0.070 121.279 121.223 0.210 0.000 2.529 564 L HA 0.107 4.445 4.340 -0.003 0.000 0.223 564 L C 2.341 179.369 176.870 0.264 0.000 1.113 564 L CA -0.007 55.023 54.840 0.317 0.000 0.861 564 L CB -0.373 41.821 42.059 0.225 0.000 1.012 564 L HN 0.083 nan 8.230 nan 0.000 0.461 565 A N 1.898 124.803 122.820 0.141 0.000 1.903 565 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 565 A C 0.127 177.737 177.584 0.044 0.000 1.191 565 A CA 2.051 54.140 52.037 0.088 0.000 0.638 565 A CB -1.874 17.157 19.000 0.051 0.000 0.823 565 A HN 0.324 nan 8.150 nan 0.000 0.451 566 P HA -0.146 nan 4.420 nan 0.000 0.225 566 P C 0.694 177.872 177.300 -0.204 0.000 1.148 566 P CA 1.117 64.115 63.100 -0.170 0.000 0.779 566 P CB -0.248 31.280 31.700 -0.285 0.000 0.780 567 Y N -1.781 118.546 120.300 0.044 0.000 2.448 567 Y HA 0.099 4.647 4.550 -0.003 0.000 0.289 567 Y C 1.687 177.644 175.900 0.094 0.000 1.114 567 Y CA 0.660 58.795 58.100 0.058 0.000 1.235 567 Y CB 0.048 38.548 38.460 0.068 0.000 1.045 567 Y HN 0.051 nan 8.280 nan 0.000 0.554 568 H N -0.602 118.544 119.070 0.127 0.000 3.085 568 H HA 0.103 4.657 4.556 -0.003 0.000 0.356 568 H C 0.007 175.356 175.328 0.035 0.000 1.178 568 H CA -0.509 55.577 56.048 0.064 0.000 1.214 568 H CB 1.810 31.600 29.762 0.046 0.000 1.881 568 H HN 0.179 nan 8.280 nan 0.000 0.538 569 E N 3.763 123.950 120.200 -0.023 0.000 2.333 569 E HA -0.091 4.257 4.350 -0.003 0.000 0.198 569 E C 1.665 178.368 176.600 0.173 0.000 1.007 569 E CA 0.595 57.025 56.400 0.049 0.000 0.845 569 E CB 0.282 29.955 29.700 -0.046 0.000 0.766 569 E HN 0.609 nan 8.360 nan 0.000 0.507 570 I N -0.100 120.704 120.570 0.391 0.000 2.394 570 I HA -0.228 3.941 4.170 -0.003 0.000 0.251 570 I C 1.834 178.017 176.117 0.109 0.000 1.136 570 I CA 0.538 61.957 61.300 0.198 0.000 1.425 570 I CB 0.147 38.196 38.000 0.082 0.000 1.079 570 I HN 0.032 nan 8.210 nan 0.000 0.425 571 V N 2.313 122.296 119.914 0.114 0.000 2.255 571 V HA -0.326 3.792 4.120 -0.003 0.000 0.247 571 V C 2.462 178.607 176.094 0.085 0.000 1.051 571 V CA 2.451 64.800 62.300 0.082 0.000 1.018 571 V CB -1.172 30.707 31.823 0.093 0.000 0.641 571 V HN 0.622 nan 8.190 nan 0.000 0.445 572 E N 0.519 120.767 120.200 0.078 0.000 2.118 572 E HA -0.268 4.080 4.350 -0.003 0.000 0.195 572 E C 1.892 178.548 176.600 0.094 0.000 0.992 572 E CA 1.741 58.181 56.400 0.066 0.000 0.804 572 E CB -0.524 29.196 29.700 0.032 0.000 0.741 572 E HN 0.626 nan 8.360 nan 0.000 0.458 573 N N 0.882 119.638 118.700 0.095 0.000 2.188 573 N HA -0.069 4.669 4.740 -0.003 0.000 0.184 573 N C 2.046 177.644 175.510 0.145 0.000 1.018 573 N CA 1.177 54.301 53.050 0.122 0.000 0.858 573 N CB -0.092 38.439 38.487 0.073 0.000 0.989 573 N HN 0.294 nan 8.380 nan 0.000 0.426 574 I N 1.209 121.843 120.570 0.108 0.000 2.252 574 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 574 I C 2.163 178.385 176.117 0.174 0.000 1.102 574 I CA 0.768 62.139 61.300 0.118 0.000 1.385 574 I CB -0.154 37.898 38.000 0.086 0.000 1.064 574 I HN 0.045 nan 8.210 nan 0.000 0.414 575 L N -0.244 121.069 121.223 0.149 0.000 2.046 575 L HA -0.263 4.075 4.340 -0.003 0.000 0.208 575 L C 2.729 179.705 176.870 0.176 0.000 1.077 575 L CA 1.346 56.271 54.840 0.142 0.000 0.747 575 L CB -0.755 41.371 42.059 0.113 0.000 0.896 575 L HN 0.311 nan 8.230 nan 0.000 0.432 576 H N -1.043 118.072 119.070 0.075 0.000 2.357 576 H HA -0.251 4.303 4.556 -0.003 0.000 0.301 576 H C 2.041 177.411 175.328 0.070 0.000 1.082 576 H CA 1.776 57.858 56.048 0.057 0.000 1.342 576 H CB -0.245 29.546 29.762 0.049 0.000 1.389 576 H HN 0.325 nan 8.280 nan 0.000 0.511 577 Y N 1.078 121.352 120.300 -0.043 0.000 2.181 577 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 577 Y C 2.408 178.260 175.900 -0.081 0.000 1.146 577 Y CA 1.601 59.629 58.100 -0.120 0.000 1.164 577 Y CB -0.027 38.380 38.460 -0.089 0.000 0.982 577 Y HN 0.051 nan 8.280 nan 0.000 0.515 578 R N 0.258 120.799 120.500 0.068 0.000 2.081 578 R HA -0.215 4.123 4.340 -0.003 0.000 0.235 578 R C 2.304 178.570 176.300 -0.056 0.000 1.131 578 R CA 1.750 57.859 56.100 0.015 0.000 0.960 578 R CB -0.739 29.619 30.300 0.097 0.000 0.856 578 R HN 0.554 nan 8.270 nan 0.000 0.436 579 Q N 0.738 120.517 119.800 -0.035 0.000 2.020 579 Q HA -0.111 4.228 4.340 -0.003 0.000 0.202 579 Q C 2.257 178.198 176.000 -0.098 0.000 0.982 579 Q CA 1.286 57.071 55.803 -0.031 0.000 0.838 579 Q CB -0.017 28.735 28.738 0.023 0.000 0.899 579 Q HN 0.297 nan 8.270 nan 0.000 0.423 580 L N -0.303 120.793 121.223 -0.212 0.000 2.093 580 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 580 L C 2.483 179.209 176.870 -0.240 0.000 1.085 580 L CA 1.008 55.706 54.840 -0.238 0.000 0.755 580 L CB -0.792 41.058 42.059 -0.348 0.000 0.904 580 L HN 0.396 nan 8.230 nan 0.000 0.435 581 G N 0.227 108.807 108.800 -0.367 0.000 2.422 581 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.218 581 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.218 581 G C 1.664 176.468 174.900 -0.160 0.000 1.146 581 G CA 0.895 45.779 45.100 -0.361 0.000 0.769 581 G HN 0.191 nan 8.290 nan 0.000 0.547 582 K N -0.065 120.283 120.400 -0.087 0.000 2.026 582 K HA 0.016 4.334 4.320 -0.003 0.000 0.208 582 K C 2.355 179.014 176.600 0.099 0.000 1.048 582 K CA 0.793 57.090 56.287 0.016 0.000 0.929 582 K CB -0.533 32.012 32.500 0.075 0.000 0.713 582 K HN 0.203 nan 8.250 nan 0.000 0.439 583 L N 0.888 122.172 121.223 0.101 0.000 2.017 583 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 583 L C 2.565 179.495 176.870 0.099 0.000 1.073 583 L CA 1.762 56.705 54.840 0.172 0.000 0.745 583 L CB -1.074 41.014 42.059 0.049 0.000 0.894 583 L HN 0.316 nan 8.230 nan 0.000 0.432 584 Q N -0.698 119.099 119.800 -0.005 0.000 1.993 584 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 584 Q C 2.374 178.354 176.000 -0.033 0.000 0.984 584 Q CA 2.348 58.132 55.803 -0.031 0.000 0.837 584 Q CB -0.263 28.427 28.738 -0.080 0.000 0.902 584 Q HN 0.426 nan 8.270 nan 0.000 0.423 585 S N -0.829 114.838 115.700 -0.055 0.000 2.368 585 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 585 S C 1.907 176.448 174.600 -0.098 0.000 1.029 585 S CA 1.523 59.684 58.200 -0.065 0.000 0.988 585 S CB -0.382 62.779 63.200 -0.065 0.000 0.838 585 S HN 0.496 nan 8.310 nan 0.000 0.462 586 T N 0.224 114.686 114.554 -0.155 0.000 2.939 586 T HA 0.113 4.462 4.350 -0.003 0.000 0.254 586 T C 1.068 175.498 174.700 -0.451 0.000 1.041 586 T CA 0.739 62.623 62.100 -0.359 0.000 1.142 586 T CB -0.225 68.291 68.868 -0.587 0.000 0.874 586 T HN 0.451 nan 8.240 nan 0.000 0.452 587 Y N -0.048 120.262 120.300 0.016 0.000 2.457 587 Y HA 0.350 4.898 4.550 -0.003 0.000 0.263 587 Y C 1.660 177.573 175.900 0.023 0.000 1.164 587 Y CA -0.332 57.791 58.100 0.039 0.000 1.274 587 Y CB 0.289 38.776 38.460 0.046 0.000 1.097 587 Y HN 0.135 nan 8.280 nan 0.000 0.523 588 I N -0.655 119.971 120.570 0.093 0.000 3.523 588 I HA -0.003 4.165 4.170 -0.003 0.000 0.244 588 I C 1.830 177.950 176.117 0.004 0.000 1.110 588 I CA 0.671 61.996 61.300 0.042 0.000 1.517 588 I CB -0.884 37.128 38.000 0.019 0.000 1.505 588 I HN 0.117 nan 8.210 nan 0.000 0.460 589 E N 1.421 121.613 120.200 -0.013 0.000 2.047 589 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 589 E C 2.156 178.739 176.600 -0.029 0.000 0.987 589 E CA 1.341 57.727 56.400 -0.024 0.000 0.799 589 E CB -0.329 29.354 29.700 -0.030 0.000 0.752 589 E HN 0.529 nan 8.360 nan 0.000 0.449 590 G N 1.625 110.397 108.800 -0.046 0.000 2.440 590 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 590 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 590 G C 1.568 176.451 174.900 -0.028 0.000 1.154 590 G CA 0.530 45.597 45.100 -0.055 0.000 0.767 590 G HN 0.091 nan 8.290 nan 0.000 0.552 591 L N 0.463 121.684 121.223 -0.003 0.000 2.027 591 L HA 0.164 4.502 4.340 -0.003 0.000 0.206 591 L C 2.735 179.603 176.870 -0.002 0.000 1.074 591 L CA 1.257 56.116 54.840 0.031 0.000 0.745 591 L CB -0.578 41.531 42.059 0.082 0.000 0.898 591 L HN 0.198 nan 8.230 nan 0.000 0.433 592 L N -0.742 120.471 121.223 -0.017 0.000 2.187 592 L HA -0.253 4.085 4.340 -0.003 0.000 0.213 592 L C 2.450 179.307 176.870 -0.023 0.000 1.100 592 L CA 1.223 56.047 54.840 -0.028 0.000 0.765 592 L CB -0.531 41.511 42.059 -0.029 0.000 0.904 592 L HN 0.275 nan 8.230 nan 0.000 0.437 593 K N -0.339 120.049 120.400 -0.019 0.000 2.211 593 K HA -0.087 4.231 4.320 -0.003 0.000 0.203 593 K C 1.581 178.172 176.600 -0.016 0.000 1.050 593 K CA 1.369 57.645 56.287 -0.019 0.000 0.945 593 K CB 0.071 32.559 32.500 -0.021 0.000 0.732 593 K HN 0.350 nan 8.250 nan 0.000 0.451 594 V N -2.119 117.788 119.914 -0.011 0.000 3.483 594 V HA 0.179 4.297 4.120 -0.003 0.000 0.301 594 V C 0.395 176.489 176.094 0.000 0.000 1.389 594 V CA -0.551 61.745 62.300 -0.005 0.000 1.101 594 V CB 0.169 31.992 31.823 0.000 0.000 0.971 594 V HN -0.218 nan 8.190 nan 0.000 0.434 595 V N 2.953 122.862 119.914 -0.009 0.000 2.530 595 V HA 0.345 4.463 4.120 -0.003 0.000 0.282 595 V C 0.754 176.851 176.094 0.006 0.000 1.048 595 V CA -0.447 61.846 62.300 -0.012 0.000 0.997 595 V CB 0.913 32.714 31.823 -0.037 0.000 0.987 595 V HN 0.499 nan 8.190 nan 0.000 0.477 596 R N 7.338 127.861 120.500 0.038 0.000 2.288 596 R HA 0.161 4.499 4.340 -0.003 0.000 0.330 596 R C -1.506 174.813 176.300 0.032 0.000 1.069 596 R CA -1.491 54.641 56.100 0.055 0.000 0.941 596 R CB 0.674 31.059 30.300 0.142 0.000 0.998 596 R HN 0.531 nan 8.270 nan 0.000 0.452 597 P HA -0.186 nan 4.420 nan 0.000 0.221 597 P C 0.399 177.706 177.300 0.011 0.000 1.145 597 P CA 1.282 64.385 63.100 0.004 0.000 0.795 597 P CB 0.266 31.964 31.700 -0.002 0.000 0.775 598 D N -0.601 119.815 120.400 0.026 0.000 2.333 598 D HA -0.054 4.584 4.640 -0.003 0.000 0.208 598 D C 1.309 177.627 176.300 0.031 0.000 0.984 598 D CA 1.401 55.419 54.000 0.030 0.000 0.873 598 D CB -0.751 40.075 40.800 0.044 0.000 0.935 598 D HN 0.277 nan 8.370 nan 0.000 0.521 599 T N -3.483 111.097 114.554 0.043 0.000 3.016 599 T HA 0.186 4.534 4.350 -0.003 0.000 0.271 599 T C 0.668 175.368 174.700 0.001 0.000 0.968 599 T CA -0.416 61.701 62.100 0.029 0.000 0.891 599 T CB 0.122 69.035 68.868 0.075 0.000 1.149 599 T HN 0.003 nan 8.240 nan 0.000 0.524 600 K N 1.143 121.544 120.400 0.001 0.000 3.035 600 K HA -0.172 4.146 4.320 -0.003 0.000 0.262 600 K C -0.550 176.019 176.600 -0.052 0.000 1.024 600 K CA 0.709 56.980 56.287 -0.028 0.000 0.748 600 K CB -1.265 31.211 32.500 -0.040 0.000 1.247 600 K HN 0.548 nan 8.250 nan 0.000 0.482 601 K N 0.260 120.633 120.400 -0.045 0.000 2.340 601 K HA 0.528 4.846 4.320 -0.003 0.000 0.244 601 K C -0.114 176.387 176.600 -0.165 0.000 0.973 601 K CA -0.926 55.275 56.287 -0.144 0.000 0.828 601 K CB 2.282 34.627 32.500 -0.259 0.000 1.226 601 K HN 0.036 nan 8.250 nan 0.000 0.437 602 V N -0.990 118.793 119.914 -0.218 0.000 2.483 602 V HA 0.435 4.553 4.120 -0.003 0.000 0.295 602 V C -0.538 175.342 176.094 -0.357 0.000 1.035 602 V CA -0.609 61.604 62.300 -0.144 0.000 0.896 602 V CB 1.389 33.216 31.823 0.006 0.000 0.986 602 V HN 0.717 nan 8.190 nan 0.000 0.447 603 H N 2.354 121.350 119.070 -0.125 0.000 2.736 603 H HA 0.365 4.919 4.556 -0.003 0.000 0.271 603 H C 0.338 175.555 175.328 -0.185 0.000 1.184 603 H CA -0.172 55.717 56.048 -0.265 0.000 1.378 603 H CB 1.552 30.905 29.762 -0.683 0.000 1.428 603 H HN 0.889 nan 8.280 nan 0.000 0.500 604 T N 2.409 116.929 114.554 -0.057 0.000 2.748 604 T HA 0.306 4.654 4.350 -0.003 0.000 0.304 604 T C 0.577 175.245 174.700 -0.053 0.000 1.041 604 T CA -0.176 61.844 62.100 -0.133 0.000 1.033 604 T CB 0.308 68.947 68.868 -0.382 0.000 0.995 604 T HN 0.418 nan 8.240 nan 0.000 0.536 605 I N 2.579 123.050 120.570 -0.166 0.000 2.447 605 I HA 0.324 4.492 4.170 -0.003 0.000 0.287 605 I C -0.938 175.091 176.117 -0.146 0.000 1.023 605 I CA -0.707 60.540 61.300 -0.088 0.000 1.083 605 I CB 1.477 39.367 38.000 -0.184 0.000 1.245 605 I HN 0.557 nan 8.210 nan 0.000 0.434 606 F N 4.803 124.831 119.950 0.130 0.000 2.424 606 F HA 0.246 4.771 4.527 -0.004 0.000 0.356 606 F C 0.889 176.730 175.800 0.068 0.000 1.110 606 F CA -0.367 57.687 58.000 0.090 0.000 1.161 606 F CB 0.573 39.623 39.000 0.084 0.000 1.115 606 F HN 0.434 nan 8.300 nan 0.000 0.507 607 N N 3.759 122.585 118.700 0.210 0.000 2.406 607 N HA 0.013 4.751 4.740 -0.003 0.000 0.251 607 N C 0.425 175.961 175.510 0.043 0.000 1.069 607 N CA 0.174 53.282 53.050 0.098 0.000 0.947 607 N CB 1.048 39.572 38.487 0.062 0.000 1.111 607 N HN 0.768 nan 8.380 nan 0.000 0.497 608 Q N 2.710 122.486 119.800 -0.041 0.000 2.392 608 Q HA 0.204 4.542 4.340 -0.003 0.000 0.203 608 Q C -0.258 175.439 176.000 -0.505 0.000 0.917 608 Q CA 0.176 55.893 55.803 -0.144 0.000 0.939 608 Q CB 0.372 29.054 28.738 -0.094 0.000 1.063 608 Q HN 0.626 nan 8.270 nan 0.000 0.516 609 A N 0.542 122.998 122.820 -0.606 0.000 3.105 609 A HA 0.327 4.645 4.320 -0.003 0.000 0.297 609 A C 0.029 177.247 177.584 -0.609 0.000 0.977 609 A CA -0.344 50.955 52.037 -1.230 0.000 1.020 609 A CB 0.148 18.754 19.000 -0.657 0.000 1.098 609 A HN 0.438 nan 8.150 nan 0.000 0.497 610 L N -0.422 120.613 121.223 -0.314 0.000 2.638 610 L HA 0.257 4.595 4.340 -0.003 0.000 0.195 610 L C 1.339 178.336 176.870 0.211 0.000 1.065 610 L CA 1.074 55.935 54.840 0.035 0.000 0.859 610 L CB 0.438 42.520 42.059 0.037 0.000 1.269 610 L HN 0.422 nan 8.230 nan 0.000 0.484 611 T N -1.515 113.169 114.554 0.217 0.000 2.926 611 T HA 0.023 4.371 4.350 -0.003 0.000 0.307 611 T C 0.712 175.571 174.700 0.267 0.000 1.059 611 T CA -0.418 61.814 62.100 0.220 0.000 1.122 611 T CB 0.890 69.859 68.868 0.167 0.000 0.972 611 T HN 0.263 nan 8.240 nan 0.000 0.545 612 Q N 1.679 121.574 119.800 0.158 0.000 2.472 612 Q HA 0.032 4.370 4.340 -0.003 0.000 0.208 612 Q C 2.079 178.108 176.000 0.048 0.000 0.958 612 Q CA 1.208 57.071 55.803 0.100 0.000 0.932 612 Q CB -0.232 28.563 28.738 0.095 0.000 1.007 612 Q HN 1.037 nan 8.270 nan 0.000 0.508 613 T N -5.000 109.593 114.554 0.065 0.000 2.990 613 T HA 0.391 4.739 4.350 -0.003 0.000 0.250 613 T C 1.330 176.061 174.700 0.050 0.000 1.041 613 T CA 0.654 62.774 62.100 0.034 0.000 1.010 613 T CB 0.752 69.631 68.868 0.017 0.000 1.003 613 T HN 0.296 nan 8.240 nan 0.000 0.499 614 G N 1.466 110.340 108.800 0.124 0.000 2.184 614 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.206 614 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.206 614 G C 0.208 175.213 174.900 0.174 0.000 0.995 614 G CA -0.398 44.802 45.100 0.166 0.000 0.651 614 G HN 0.613 nan 8.290 nan 0.000 0.511 615 R N -0.152 120.437 120.500 0.149 0.000 2.707 615 R HA 0.610 4.948 4.340 -0.003 0.000 0.270 615 R C 0.746 177.160 176.300 0.189 0.000 1.083 615 R CA -0.132 56.066 56.100 0.162 0.000 1.182 615 R CB 0.395 30.762 30.300 0.112 0.000 1.084 615 R HN 0.272 nan 8.270 nan 0.000 0.528 616 L N 0.274 121.628 121.223 0.218 0.000 2.431 616 L HA 0.378 4.716 4.340 -0.003 0.000 0.260 616 L C 0.428 177.467 176.870 0.282 0.000 1.098 616 L CA -0.432 54.525 54.840 0.195 0.000 0.800 616 L CB 1.533 43.670 42.059 0.131 0.000 1.210 616 L HN 0.732 nan 8.230 nan 0.000 0.465 617 S N -0.612 115.246 115.700 0.263 0.000 2.632 617 S HA 0.691 5.159 4.470 -0.003 0.000 0.289 617 S C -0.812 173.944 174.600 0.259 0.000 1.115 617 S CA -0.718 57.635 58.200 0.255 0.000 0.889 617 S CB 2.004 65.307 63.200 0.171 0.000 1.116 617 S HN 0.535 nan 8.310 nan 0.000 0.486 618 S N 0.690 116.490 115.700 0.167 0.000 2.538 618 S HA 0.826 5.294 4.470 -0.003 0.000 0.288 618 S C -0.796 173.796 174.600 -0.014 0.000 1.108 618 S CA -0.204 58.002 58.200 0.011 0.000 0.971 618 S CB 1.189 64.382 63.200 -0.011 0.000 1.041 618 S HN 1.409 nan 8.310 nan 0.000 0.483 619 T N 0.612 115.121 114.554 -0.075 0.000 2.883 619 T HA 0.607 4.955 4.350 -0.003 0.000 0.301 619 T C -0.927 173.740 174.700 -0.055 0.000 1.158 619 T CA -0.807 61.270 62.100 -0.039 0.000 1.007 619 T CB 1.098 69.954 68.868 -0.021 0.000 1.186 619 T HN 0.735 nan 8.240 nan 0.000 0.499 620 E N 0.967 121.150 120.200 -0.029 0.000 2.197 620 E HA -0.133 4.215 4.350 -0.003 0.000 0.184 620 E C -2.355 174.236 176.600 -0.014 0.000 1.439 620 E CA 0.188 56.575 56.400 -0.022 0.000 0.688 620 E CB -1.213 28.470 29.700 -0.030 0.000 1.090 620 E HN 0.634 nan 8.360 nan 0.000 0.341 621 P HA 0.103 nan 4.420 nan 0.000 0.283 621 P C -0.568 176.741 177.300 0.014 0.000 1.278 621 P CA -0.686 62.428 63.100 0.024 0.000 0.834 621 P CB 0.874 32.623 31.700 0.083 0.000 1.150 622 N N 1.068 119.793 118.700 0.042 0.000 2.401 622 N HA 0.095 4.833 4.740 -0.003 0.000 0.255 622 N C 0.384 175.961 175.510 0.111 0.000 1.110 622 N CA 0.022 53.108 53.050 0.060 0.000 0.949 622 N CB -0.486 38.051 38.487 0.084 0.000 1.110 622 N HN 0.318 nan 8.380 nan 0.000 0.490 623 L N 2.660 123.930 121.223 0.079 0.000 2.700 623 L HA 0.176 4.514 4.340 -0.003 0.000 0.234 623 L C 1.111 178.091 176.870 0.183 0.000 1.156 623 L CA 0.159 55.074 54.840 0.125 0.000 0.946 623 L CB 0.102 42.184 42.059 0.040 0.000 1.216 623 L HN 0.530 nan 8.230 nan 0.000 0.493 624 Q N 0.749 120.644 119.800 0.159 0.000 2.247 624 Q HA 0.085 4.423 4.340 -0.003 0.000 0.204 624 Q C 0.289 176.394 176.000 0.175 0.000 0.872 624 Q CA 0.020 55.908 55.803 0.141 0.000 0.951 624 Q CB 0.368 29.150 28.738 0.074 0.000 1.099 624 Q HN 0.437 nan 8.270 nan 0.000 0.501 625 N N -0.342 118.467 118.700 0.183 0.000 2.547 625 N HA 0.071 4.809 4.740 -0.003 0.000 0.285 625 N C -0.682 174.909 175.510 0.136 0.000 1.600 625 N CA -0.221 52.934 53.050 0.175 0.000 0.872 625 N CB 0.319 38.938 38.487 0.220 0.000 1.412 625 N HN -0.073 nan 8.380 nan 0.000 0.489 626 I N 1.542 122.119 120.570 0.012 0.000 2.556 626 I HA 0.291 4.460 4.170 -0.003 0.000 0.284 626 I C -1.803 174.087 176.117 -0.379 0.000 1.114 626 I CA -1.960 59.216 61.300 -0.207 0.000 1.418 626 I CB 0.034 37.839 38.000 -0.325 0.000 1.394 626 I HN -0.057 nan 8.210 nan 0.000 0.552 627 P HA 0.095 nan 4.420 nan 0.000 0.266 627 P C 0.605 177.726 177.300 -0.298 0.000 1.186 627 P CA 0.467 63.326 63.100 -0.402 0.000 0.767 627 P CB 1.045 32.468 31.700 -0.460 0.000 0.820 628 I N 0.826 121.272 120.570 -0.206 0.000 5.362 628 I HA 0.076 4.245 4.170 -0.003 0.000 0.359 628 I C 1.889 177.935 176.117 -0.118 0.000 1.172 628 I CA -0.074 61.117 61.300 -0.182 0.000 1.577 628 I CB 0.190 38.062 38.000 -0.213 0.000 1.845 628 I HN 0.108 nan 8.210 nan 0.000 0.632 629 R N 1.189 121.634 120.500 -0.091 0.000 2.081 629 R HA 0.051 4.389 4.340 -0.003 0.000 0.235 629 R C 0.266 176.535 176.300 -0.053 0.000 1.131 629 R CA 1.099 57.161 56.100 -0.063 0.000 0.960 629 R CB 0.106 30.378 30.300 -0.045 0.000 0.856 629 R HN 0.240 nan 8.270 nan 0.000 0.436 630 L N 0.724 121.917 121.223 -0.050 0.000 2.317 630 L HA 0.178 4.516 4.340 -0.003 0.000 0.281 630 L C 0.942 177.796 176.870 -0.025 0.000 1.024 630 L CA -0.605 54.216 54.840 -0.031 0.000 0.810 630 L CB 1.750 43.799 42.059 -0.018 0.000 1.240 630 L HN 0.039 nan 8.230 nan 0.000 0.427 631 E N 2.044 122.240 120.200 -0.007 0.000 2.097 631 E HA -0.255 4.093 4.350 -0.003 0.000 0.196 631 E C 1.501 178.110 176.600 0.016 0.000 1.000 631 E CA 2.010 58.422 56.400 0.020 0.000 0.804 631 E CB 0.253 29.968 29.700 0.025 0.000 0.740 631 E HN 0.673 nan 8.360 nan 0.000 0.454 632 E N -0.838 119.363 120.200 0.002 0.000 2.058 632 E HA -0.096 4.252 4.350 -0.003 0.000 0.194 632 E C 2.091 178.670 176.600 -0.034 0.000 0.997 632 E CA 1.381 57.775 56.400 -0.009 0.000 0.801 632 E CB -0.640 29.066 29.700 0.010 0.000 0.746 632 E HN 0.424 nan 8.360 nan 0.000 0.450 633 G N 0.526 109.296 108.800 -0.049 0.000 2.403 633 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.216 633 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.216 633 G C 1.530 176.363 174.900 -0.112 0.000 1.154 633 G CA 0.498 45.538 45.100 -0.100 0.000 0.784 633 G HN 0.098 nan 8.290 nan 0.000 0.538 634 R N 0.719 121.182 120.500 -0.061 0.000 2.127 634 R HA -0.058 4.280 4.340 -0.003 0.000 0.238 634 R C 2.275 178.624 176.300 0.081 0.000 1.134 634 R CA 1.369 57.463 56.100 -0.010 0.000 0.975 634 R CB -0.189 30.144 30.300 0.055 0.000 0.865 634 R HN 0.260 nan 8.270 nan 0.000 0.447 635 K N 0.189 120.581 120.400 -0.014 0.000 2.281 635 K HA -0.127 4.191 4.320 -0.003 0.000 0.203 635 K C 1.878 178.403 176.600 -0.124 0.000 1.046 635 K CA 1.162 57.325 56.287 -0.206 0.000 0.938 635 K CB -0.111 32.264 32.500 -0.209 0.000 0.737 635 K HN 0.310 nan 8.250 nan 0.000 0.458 636 I N 0.946 121.488 120.570 -0.047 0.000 2.423 636 I HA -0.277 3.891 4.170 -0.003 0.000 0.254 636 I C 2.019 178.226 176.117 0.151 0.000 1.151 636 I CA 1.196 62.511 61.300 0.024 0.000 1.421 636 I CB -0.215 37.795 38.000 0.016 0.000 1.079 636 I HN 0.138 nan 8.210 nan 0.000 0.431 637 R N 0.502 121.078 120.500 0.127 0.000 2.285 637 R HA -0.128 4.210 4.340 -0.003 0.000 0.213 637 R C 1.912 178.427 176.300 0.358 0.000 1.068 637 R CA 0.651 56.908 56.100 0.261 0.000 1.004 637 R CB -0.193 30.060 30.300 -0.078 0.000 0.873 637 R HN 0.543 nan 8.270 nan 0.000 0.467 638 Q N -0.225 119.662 119.800 0.145 0.000 2.436 638 Q HA 0.005 4.343 4.340 -0.003 0.000 0.209 638 Q C 1.671 177.725 176.000 0.089 0.000 0.965 638 Q CA 0.962 56.811 55.803 0.077 0.000 0.910 638 Q CB 0.250 28.889 28.738 -0.164 0.000 0.980 638 Q HN 0.316 nan 8.270 nan 0.000 0.491 639 A N 0.025 122.891 122.820 0.077 0.000 2.178 639 A HA 0.077 4.396 4.320 -0.003 0.000 0.211 639 A C 0.135 177.621 177.584 -0.162 0.000 1.157 639 A CA 0.037 52.025 52.037 -0.082 0.000 0.780 639 A CB 0.157 19.037 19.000 -0.201 0.000 0.828 639 A HN 0.161 nan 8.150 nan 0.000 0.476 640 F N 0.701 120.761 119.950 0.183 0.000 2.371 640 F HA 0.455 4.980 4.527 -0.003 0.000 0.363 640 F C 0.351 176.256 175.800 0.175 0.000 1.122 640 F CA -0.532 57.593 58.000 0.209 0.000 1.129 640 F CB 1.401 40.648 39.000 0.412 0.000 1.173 640 F HN 0.065 nan 8.300 nan 0.000 0.489 641 V N 1.733 121.770 119.914 0.205 0.000 3.113 641 V HA 0.753 4.871 4.120 -0.003 0.000 0.316 641 V C -2.842 173.323 176.094 0.119 0.000 1.125 641 V CA -3.267 59.126 62.300 0.155 0.000 1.026 641 V CB 1.845 33.722 31.823 0.089 0.000 1.080 641 V HN 0.317 nan 8.190 nan 0.000 0.444 642 P HA 0.209 nan 4.420 nan 0.000 0.269 642 P C 0.752 178.063 177.300 0.018 0.000 1.215 642 P CA 0.312 63.484 63.100 0.120 0.000 0.780 642 P CB 0.813 32.639 31.700 0.210 0.000 0.898 643 S N 0.071 115.735 115.700 -0.060 0.000 2.522 643 S HA 0.022 4.490 4.470 -0.003 0.000 0.227 643 S C 0.391 174.810 174.600 -0.301 0.000 0.986 643 S CA 0.498 58.597 58.200 -0.168 0.000 0.929 643 S CB -0.372 62.719 63.200 -0.182 0.000 0.769 643 S HN 0.469 nan 8.310 nan 0.000 0.529 644 E N 0.706 120.648 120.200 -0.431 0.000 2.369 644 E HA 0.485 4.833 4.350 -0.003 0.000 0.270 644 E C -1.118 175.362 176.600 -0.201 0.000 0.909 644 E CA -0.826 55.264 56.400 -0.517 0.000 0.775 644 E CB 2.000 30.975 29.700 -1.207 0.000 1.270 644 E HN 0.081 nan 8.360 nan 0.000 0.445 645 S N 1.776 117.419 115.700 -0.095 0.000 2.549 645 S HA 0.014 4.482 4.470 -0.003 0.000 0.283 645 S C -0.090 174.624 174.600 0.191 0.000 1.320 645 S CA 0.075 58.301 58.200 0.044 0.000 1.058 645 S CB 0.091 63.309 63.200 0.030 0.000 0.882 645 S HN 0.641 nan 8.310 nan 0.000 0.498 646 D N -0.314 120.206 120.400 0.200 0.000 3.041 646 D HA -0.135 4.504 4.640 -0.003 0.000 0.220 646 D C -0.877 175.624 176.300 0.335 0.000 1.157 646 D CA 1.000 55.137 54.000 0.228 0.000 0.876 646 D CB -1.007 39.902 40.800 0.182 0.000 1.107 646 D HN 0.507 nan 8.370 nan 0.000 0.422 647 W N 0.089 121.400 121.300 0.018 0.000 2.576 647 W HA 0.735 5.393 4.660 -0.003 0.000 0.360 647 W C 0.595 177.133 176.519 0.031 0.000 1.109 647 W CA -0.397 56.954 57.345 0.009 0.000 1.237 647 W CB 0.736 30.197 29.460 0.001 0.000 1.369 647 W HN -0.180 nan 8.180 nan 0.000 0.609 648 L N 2.526 123.870 121.223 0.202 0.000 2.359 648 L HA 0.498 4.836 4.340 -0.003 0.000 0.256 648 L C -0.721 176.259 176.870 0.184 0.000 1.026 648 L CA -1.359 53.593 54.840 0.187 0.000 0.828 648 L CB 1.760 43.916 42.059 0.161 0.000 1.406 648 L HN -0.005 nan 8.230 nan 0.000 0.413 649 I N 1.356 122.056 120.570 0.216 0.000 2.353 649 I HA 0.307 4.475 4.170 -0.003 0.000 0.293 649 I C -0.695 175.586 176.117 0.273 0.000 0.992 649 I CA -0.027 61.387 61.300 0.190 0.000 1.268 649 I CB 1.119 39.224 38.000 0.174 0.000 1.387 649 I HN 0.344 nan 8.210 nan 0.000 0.478 650 F N 5.557 125.547 119.950 0.068 0.000 2.493 650 F HA 0.726 5.251 4.527 -0.003 0.000 0.329 650 F C -0.508 175.341 175.800 0.081 0.000 1.126 650 F CA -0.498 57.567 58.000 0.109 0.000 0.937 650 F CB 1.517 40.522 39.000 0.007 0.000 1.146 650 F HN 0.497 nan 8.300 nan 0.000 0.442 651 A N 4.719 127.373 122.820 -0.276 0.000 2.343 651 A HA 0.909 5.227 4.320 -0.003 0.000 0.308 651 A C -1.474 175.970 177.584 -0.233 0.000 1.092 651 A CA -0.301 51.673 52.037 -0.104 0.000 0.751 651 A CB 0.985 20.036 19.000 0.085 0.000 1.203 651 A HN 1.217 nan 8.150 nan 0.000 0.452 652 A N 2.946 125.726 122.820 -0.066 0.000 2.371 652 A HA 0.807 5.125 4.320 -0.003 0.000 0.311 652 A C -1.092 176.467 177.584 -0.042 0.000 1.068 652 A CA -0.469 51.541 52.037 -0.044 0.000 0.744 652 A CB 1.043 20.081 19.000 0.062 0.000 1.239 652 A HN 0.929 nan 8.150 nan 0.000 0.435 653 D N 1.140 121.511 120.400 -0.048 0.000 2.732 653 D HA 0.388 5.026 4.640 -0.003 0.000 0.229 653 D C -1.318 174.953 176.300 -0.048 0.000 1.152 653 D CA -0.309 53.675 54.000 -0.026 0.000 0.854 653 D CB 0.952 41.793 40.800 0.068 0.000 1.590 653 D HN 0.424 nan 8.370 nan 0.000 0.468 654 Y N 0.387 120.717 120.300 0.049 0.000 2.346 654 Y HA 0.184 4.732 4.550 -0.003 0.000 0.330 654 Y C 1.393 177.308 175.900 0.026 0.000 1.178 654 Y CA 0.038 58.153 58.100 0.025 0.000 1.331 654 Y CB 1.308 39.770 38.460 0.003 0.000 1.253 654 Y HN 0.304 nan 8.280 nan 0.000 0.529 655 S N 4.256 120.068 115.700 0.186 0.000 2.430 655 S HA 0.108 4.576 4.470 -0.003 0.000 0.289 655 S C -0.371 174.276 174.600 0.078 0.000 1.143 655 S CA -0.717 57.555 58.200 0.119 0.000 1.067 655 S CB 0.041 63.300 63.200 0.098 0.000 0.964 655 S HN 0.725 nan 8.310 nan 0.000 0.485 656 Q N 2.879 122.725 119.800 0.077 0.000 2.435 656 Q HA -0.220 4.118 4.340 -0.003 0.000 0.312 656 Q C 0.660 176.588 176.000 -0.120 0.000 1.333 656 Q CA 0.741 56.559 55.803 0.024 0.000 0.883 656 Q CB -2.100 26.705 28.738 0.112 0.000 1.170 656 Q HN 0.920 nan 8.270 nan 0.000 0.443 657 I N -0.809 119.708 120.570 -0.088 0.000 2.286 657 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 657 I C 2.026 178.010 176.117 -0.222 0.000 1.115 657 I CA 1.507 62.677 61.300 -0.217 0.000 1.392 657 I CB 0.226 38.049 38.000 -0.296 0.000 1.065 657 I HN 0.351 nan 8.210 nan 0.000 0.418 658 E N 0.491 120.610 120.200 -0.134 0.000 2.072 658 E HA -0.216 4.132 4.350 -0.003 0.000 0.191 658 E C 2.250 178.769 176.600 -0.134 0.000 0.985 658 E CA 1.287 57.616 56.400 -0.119 0.000 0.801 658 E CB -0.092 29.562 29.700 -0.078 0.000 0.750 658 E HN 0.526 nan 8.360 nan 0.000 0.452 659 L N 0.334 121.490 121.223 -0.113 0.000 2.217 659 L HA -0.110 4.229 4.340 -0.003 0.000 0.211 659 L C 2.480 179.242 176.870 -0.180 0.000 1.107 659 L CA 0.771 55.590 54.840 -0.036 0.000 0.783 659 L CB -0.145 42.032 42.059 0.197 0.000 0.919 659 L HN 0.036 nan 8.230 nan 0.000 0.442 660 R N -0.865 119.298 120.500 -0.561 0.000 2.092 660 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 660 R C 2.242 178.361 176.300 -0.302 0.000 1.119 660 R CA 0.929 56.587 56.100 -0.736 0.000 0.970 660 R CB -0.308 29.515 30.300 -0.794 0.000 0.864 660 R HN 0.138 nan 8.270 nan 0.000 0.440 661 V N 1.385 121.151 119.914 -0.246 0.000 2.343 661 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 661 V C 2.149 178.176 176.094 -0.111 0.000 1.051 661 V CA 1.512 63.715 62.300 -0.160 0.000 1.036 661 V CB -0.402 31.320 31.823 -0.167 0.000 0.654 661 V HN 0.254 nan 8.190 nan 0.000 0.451 662 L N 0.942 122.082 121.223 -0.138 0.000 2.046 662 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 662 L C 2.436 179.237 176.870 -0.115 0.000 1.077 662 L CA 2.359 57.093 54.840 -0.178 0.000 0.747 662 L CB -0.997 40.989 42.059 -0.122 0.000 0.896 662 L HN 0.214 nan 8.230 nan 0.000 0.432 663 A N -1.174 121.641 122.820 -0.009 0.000 1.908 663 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 663 A C 2.296 179.896 177.584 0.027 0.000 1.181 663 A CA 1.931 54.010 52.037 0.070 0.000 0.627 663 A CB -1.093 18.028 19.000 0.201 0.000 0.818 663 A HN 0.753 nan 8.150 nan 0.000 0.445 664 H N -0.216 118.806 119.070 -0.079 0.000 2.293 664 H HA -0.017 4.537 4.556 -0.003 0.000 0.300 664 H C 1.760 177.032 175.328 -0.093 0.000 1.082 664 H CA 2.092 58.093 56.048 -0.079 0.000 1.308 664 H CB -0.236 29.464 29.762 -0.104 0.000 1.375 664 H HN 0.407 nan 8.280 nan 0.000 0.495 665 I N 0.112 120.584 120.570 -0.163 0.000 2.252 665 I HA -0.186 3.982 4.170 -0.003 0.000 0.245 665 I C 2.525 178.498 176.117 -0.239 0.000 1.102 665 I CA 1.096 62.252 61.300 -0.240 0.000 1.385 665 I CB -0.378 37.463 38.000 -0.264 0.000 1.064 665 I HN 0.435 nan 8.210 nan 0.000 0.414 666 A N -0.365 122.304 122.820 -0.251 0.000 2.123 666 A HA -0.062 4.256 4.320 -0.003 0.000 0.214 666 A C 1.081 178.646 177.584 -0.032 0.000 1.152 666 A CA 0.272 52.251 52.037 -0.097 0.000 0.728 666 A CB -0.297 18.670 19.000 -0.055 0.000 0.814 666 A HN 0.504 nan 8.150 nan 0.000 0.464 667 E N 0.400 120.557 120.200 -0.072 0.000 2.360 667 E HA -0.186 4.162 4.350 -0.003 0.000 0.238 667 E C -0.612 175.997 176.600 0.014 0.000 1.186 667 E CA 0.630 57.004 56.400 -0.045 0.000 0.719 667 E CB -1.315 28.349 29.700 -0.060 0.000 1.236 667 E HN 0.724 nan 8.360 nan 0.000 0.386 668 D N 0.632 121.062 120.400 0.051 0.000 2.339 668 D HA -0.012 4.626 4.640 -0.003 0.000 0.256 668 D C 0.803 177.157 176.300 0.090 0.000 1.214 668 D CA -0.166 53.892 54.000 0.097 0.000 0.877 668 D CB 0.715 41.619 40.800 0.173 0.000 1.111 668 D HN 0.046 nan 8.370 nan 0.000 0.478 669 D N 3.450 123.883 120.400 0.054 0.000 2.123 669 D HA -0.209 4.429 4.640 -0.003 0.000 0.196 669 D C 1.474 177.798 176.300 0.039 0.000 0.992 669 D CA 1.010 55.030 54.000 0.035 0.000 0.833 669 D CB 0.103 40.907 40.800 0.005 0.000 0.954 669 D HN 0.480 nan 8.370 nan 0.000 0.455 670 N N 0.377 119.094 118.700 0.028 0.000 2.106 670 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 670 N C 1.736 177.328 175.510 0.138 0.000 1.029 670 N CA 0.493 53.541 53.050 -0.003 0.000 0.848 670 N CB -0.350 38.003 38.487 -0.223 0.000 1.007 670 N HN 0.048 nan 8.380 nan 0.000 0.423 671 L N 0.470 121.868 121.223 0.290 0.000 2.056 671 L HA 0.065 4.403 4.340 -0.003 0.000 0.207 671 L C 2.170 179.146 176.870 0.178 0.000 1.078 671 L CA 1.409 56.395 54.840 0.244 0.000 0.749 671 L CB -0.506 41.677 42.059 0.207 0.000 0.901 671 L HN 0.256 nan 8.230 nan 0.000 0.433 672 M N -1.139 118.565 119.600 0.173 0.000 2.117 672 M HA -0.215 4.263 4.480 -0.003 0.000 0.262 672 M C 2.171 178.550 176.300 0.132 0.000 1.065 672 M CA 1.901 57.306 55.300 0.175 0.000 1.114 672 M CB -0.488 32.179 32.600 0.112 0.000 1.361 672 M HN 0.231 nan 8.290 nan 0.000 0.408 673 E N 0.932 121.175 120.200 0.073 0.000 2.077 673 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 673 E C 1.837 178.443 176.600 0.010 0.000 0.989 673 E CA 1.867 58.288 56.400 0.037 0.000 0.800 673 E CB -0.176 29.530 29.700 0.009 0.000 0.746 673 E HN 0.396 nan 8.360 nan 0.000 0.452 674 A N -0.249 122.548 122.820 -0.037 0.000 1.883 674 A HA -0.161 4.158 4.320 -0.003 0.000 0.217 674 A C 2.164 179.628 177.584 -0.199 0.000 1.186 674 A CA 1.644 53.583 52.037 -0.163 0.000 0.624 674 A CB -1.032 17.796 19.000 -0.287 0.000 0.822 674 A HN 0.421 nan 8.150 nan 0.000 0.444 675 F N -0.773 119.189 119.950 0.019 0.000 2.367 675 F HA -0.015 4.510 4.527 -0.003 0.000 0.298 675 F C 2.548 178.355 175.800 0.011 0.000 1.094 675 F CA 0.928 58.932 58.000 0.008 0.000 1.409 675 F CB -0.055 38.947 39.000 0.003 0.000 1.064 675 F HN 0.085 nan 8.300 nan 0.000 0.528 676 R N 0.111 120.714 120.500 0.171 0.000 2.148 676 R HA -0.049 4.289 4.340 -0.003 0.000 0.227 676 R C 1.682 178.024 176.300 0.070 0.000 1.103 676 R CA 0.855 57.019 56.100 0.107 0.000 0.983 676 R CB -0.172 30.175 30.300 0.078 0.000 0.874 676 R HN 0.238 nan 8.270 nan 0.000 0.451 677 R N 0.358 120.886 120.500 0.047 0.000 2.317 677 R HA -0.010 4.328 4.340 -0.003 0.000 0.208 677 R C -0.178 176.137 176.300 0.026 0.000 0.914 677 R CA 0.092 56.205 56.100 0.022 0.000 1.060 677 R CB 0.102 30.399 30.300 -0.005 0.000 1.015 677 R HN 0.048 nan 8.270 nan 0.000 0.498 678 D N 1.255 121.692 120.400 0.061 0.000 2.686 678 D HA -0.178 4.460 4.640 -0.003 0.000 0.235 678 D C -0.751 175.562 176.300 0.023 0.000 1.160 678 D CA 0.584 54.633 54.000 0.080 0.000 0.645 678 D CB -0.895 39.949 40.800 0.074 0.000 1.039 678 D HN 0.200 nan 8.370 nan 0.000 0.423 679 L N -0.044 121.154 121.223 -0.041 0.000 2.456 679 L HA 0.238 4.576 4.340 -0.003 0.000 0.257 679 L C 1.173 177.988 176.870 -0.091 0.000 1.162 679 L CA -0.577 54.220 54.840 -0.071 0.000 0.808 679 L CB 0.387 42.383 42.059 -0.106 0.000 1.136 679 L HN 0.107 nan 8.230 nan 0.000 0.466 680 D N 1.354 121.712 120.400 -0.069 0.000 2.342 680 D HA -0.024 4.614 4.640 -0.003 0.000 0.260 680 D C 0.783 176.996 176.300 -0.145 0.000 1.278 680 D CA -0.106 53.849 54.000 -0.075 0.000 0.910 680 D CB 0.995 41.784 40.800 -0.019 0.000 1.079 680 D HN 0.388 nan 8.370 nan 0.000 0.496 681 I N 5.449 125.859 120.570 -0.266 0.000 2.361 681 I HA -0.257 3.911 4.170 -0.003 0.000 0.251 681 I C 1.744 177.730 176.117 -0.217 0.000 1.133 681 I CA 1.452 62.548 61.300 -0.341 0.000 1.413 681 I CB -0.213 37.537 38.000 -0.415 0.000 1.073 681 I HN 0.490 nan 8.210 nan 0.000 0.424 682 H N -0.710 118.357 119.070 -0.007 0.000 2.363 682 H HA 0.006 4.560 4.556 -0.003 0.000 0.301 682 H C 2.207 177.549 175.328 0.022 0.000 1.074 682 H CA 1.809 57.864 56.048 0.012 0.000 1.354 682 H CB -0.996 28.779 29.762 0.022 0.000 1.397 682 H HN 0.273 nan 8.280 nan 0.000 0.516 683 T N 1.283 115.907 114.554 0.116 0.000 2.746 683 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 683 T C 2.103 176.836 174.700 0.055 0.000 1.039 683 T CA 1.726 63.873 62.100 0.079 0.000 1.142 683 T CB 0.066 68.962 68.868 0.047 0.000 0.866 683 T HN 0.185 nan 8.240 nan 0.000 0.444 684 K N 1.309 121.719 120.400 0.016 0.000 2.057 684 K HA -0.056 4.262 4.320 -0.003 0.000 0.207 684 K C 2.196 178.832 176.600 0.060 0.000 1.049 684 K CA 1.710 58.002 56.287 0.008 0.000 0.931 684 K CB -0.947 31.526 32.500 -0.045 0.000 0.714 684 K HN 0.204 nan 8.250 nan 0.000 0.440 685 T N 0.424 115.035 114.554 0.096 0.000 2.788 685 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 685 T C 1.809 176.540 174.700 0.051 0.000 1.044 685 T CA 1.345 63.541 62.100 0.160 0.000 1.139 685 T CB -0.488 68.476 68.868 0.160 0.000 0.867 685 T HN 0.408 nan 8.240 nan 0.000 0.454 686 A N 1.411 124.272 122.820 0.068 0.000 1.877 686 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 686 A C 2.334 179.997 177.584 0.131 0.000 1.186 686 A CA 1.498 53.609 52.037 0.124 0.000 0.620 686 A CB -0.697 18.458 19.000 0.258 0.000 0.822 686 A HN 0.445 nan 8.150 nan 0.000 0.443 687 M N -0.496 119.156 119.600 0.087 0.000 2.108 687 M HA -0.197 4.281 4.480 -0.003 0.000 0.261 687 M C 1.559 177.857 176.300 -0.004 0.000 1.066 687 M CA 1.885 57.218 55.300 0.055 0.000 1.107 687 M CB -0.549 32.063 32.600 0.019 0.000 1.356 687 M HN 0.329 nan 8.290 nan 0.000 0.406 688 D N 0.464 120.826 120.400 -0.064 0.000 2.103 688 D HA -0.083 4.555 4.640 -0.003 0.000 0.199 688 D C 1.886 178.078 176.300 -0.179 0.000 0.978 688 D CA 1.387 55.298 54.000 -0.150 0.000 0.829 688 D CB -0.420 40.224 40.800 -0.261 0.000 0.981 688 D HN 0.535 nan 8.370 nan 0.000 0.464 689 I N -2.433 117.981 120.570 -0.258 0.000 2.439 689 I HA -0.117 4.051 4.170 -0.003 0.000 0.251 689 I C 1.344 177.218 176.117 -0.405 0.000 1.139 689 I CA 1.195 62.255 61.300 -0.400 0.000 1.438 689 I CB -0.406 37.207 38.000 -0.644 0.000 1.085 689 I HN -0.224 nan 8.210 nan 0.000 0.427 690 F N 1.444 121.366 119.950 -0.046 0.000 2.727 690 F HA 0.266 4.791 4.527 -0.003 0.000 0.302 690 F C 0.711 176.498 175.800 -0.022 0.000 1.097 690 F CA -0.471 57.509 58.000 -0.033 0.000 1.330 690 F CB -0.632 38.342 39.000 -0.043 0.000 1.084 690 F HN 0.151 nan 8.300 nan 0.000 0.578 691 Q N 0.333 120.186 119.800 0.088 0.000 2.460 691 Q HA -0.123 4.215 4.340 -0.003 0.000 0.311 691 Q C -0.695 175.340 176.000 0.058 0.000 1.396 691 Q CA 0.494 56.323 55.803 0.044 0.000 0.838 691 Q CB -1.945 26.814 28.738 0.036 0.000 1.140 691 Q HN 0.315 nan 8.270 nan 0.000 0.415 692 V N -3.478 116.476 119.914 0.068 0.000 3.102 692 V HA 0.886 5.004 4.120 -0.003 0.000 0.312 692 V C 0.519 176.631 176.094 0.030 0.000 1.135 692 V CA -0.450 61.880 62.300 0.050 0.000 1.022 692 V CB 2.180 34.041 31.823 0.063 0.000 1.056 692 V HN 0.359 nan 8.190 nan 0.000 0.436 693 S N -0.057 115.653 115.700 0.017 0.000 2.634 693 S HA 0.281 4.749 4.470 -0.003 0.000 0.261 693 S C 0.975 175.583 174.600 0.012 0.000 1.271 693 S CA 0.585 58.789 58.200 0.008 0.000 0.985 693 S CB 0.989 64.190 63.200 0.002 0.000 0.968 693 S HN 1.078 nan 8.310 nan 0.000 0.568 694 E N 0.845 121.049 120.200 0.006 0.000 2.051 694 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 694 E C 1.203 177.808 176.600 0.008 0.000 0.991 694 E CA 1.719 58.125 56.400 0.009 0.000 0.799 694 E CB -0.367 29.334 29.700 0.002 0.000 0.748 694 E HN 0.864 nan 8.360 nan 0.000 0.449 695 D N -0.054 120.347 120.400 0.003 0.000 2.371 695 D HA -0.144 4.494 4.640 -0.003 0.000 0.221 695 D C 1.038 177.336 176.300 -0.002 0.000 0.986 695 D CA 0.660 54.660 54.000 -0.000 0.000 0.899 695 D CB -0.247 40.551 40.800 -0.003 0.000 0.902 695 D HN 0.367 nan 8.370 nan 0.000 0.530 696 E N -0.121 120.079 120.200 0.001 0.000 2.474 696 E HA 0.093 4.441 4.350 -0.003 0.000 0.194 696 E C 0.030 176.625 176.600 -0.008 0.000 1.041 696 E CA -0.123 56.274 56.400 -0.004 0.000 0.874 696 E CB 0.931 30.631 29.700 0.001 0.000 0.914 696 E HN 0.083 nan 8.360 nan 0.000 0.498 697 V N 3.085 123.003 119.914 0.006 0.000 2.479 697 V HA 0.002 4.120 4.120 -0.003 0.000 0.281 697 V C 0.733 176.818 176.094 -0.015 0.000 1.031 697 V CA 0.046 62.352 62.300 0.010 0.000 1.038 697 V CB 0.589 32.438 31.823 0.043 0.000 0.981 697 V HN 0.217 nan 8.190 nan 0.000 0.478 698 T N 3.513 118.038 114.554 -0.049 0.000 2.902 698 T HA 0.376 4.724 4.350 -0.003 0.000 0.280 698 T C -1.720 172.955 174.700 -0.040 0.000 0.992 698 T CA -1.940 60.128 62.100 -0.053 0.000 1.015 698 T CB 1.630 70.448 68.868 -0.084 0.000 1.044 698 T HN 0.366 nan 8.240 nan 0.000 0.520 699 P HA -0.092 nan 4.420 nan 0.000 0.216 699 P C 1.438 178.722 177.300 -0.028 0.000 1.153 699 P CA 0.954 64.040 63.100 -0.022 0.000 0.858 699 P CB -0.018 31.669 31.700 -0.022 0.000 0.789 700 N N -1.337 117.335 118.700 -0.046 0.000 2.244 700 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 700 N C 1.622 177.098 175.510 -0.058 0.000 1.016 700 N CA 1.195 54.217 53.050 -0.047 0.000 0.866 700 N CB -0.582 37.871 38.487 -0.056 0.000 0.980 700 N HN 0.039 nan 8.380 nan 0.000 0.430 701 M N -0.385 119.147 119.600 -0.114 0.000 2.086 701 M HA -0.115 4.363 4.480 -0.003 0.000 0.261 701 M C 2.300 178.674 176.300 0.123 0.000 1.067 701 M CA 1.263 56.487 55.300 -0.128 0.000 1.116 701 M CB -0.206 32.245 32.600 -0.248 0.000 1.348 701 M HN 0.138 nan 8.290 nan 0.000 0.407 702 R N 0.397 120.938 120.500 0.068 0.000 2.096 702 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 702 R C 2.310 178.630 176.300 0.033 0.000 1.127 702 R CA 1.510 57.660 56.100 0.082 0.000 0.968 702 R CB -0.198 30.139 30.300 0.061 0.000 0.861 702 R HN 0.265 nan 8.270 nan 0.000 0.440 703 R N 0.417 120.919 120.500 0.004 0.000 2.091 703 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 703 R C 2.099 178.391 176.300 -0.014 0.000 1.136 703 R CA 2.024 58.106 56.100 -0.030 0.000 0.959 703 R CB -0.066 30.220 30.300 -0.023 0.000 0.856 703 R HN 0.416 nan 8.270 nan 0.000 0.437 704 Q N -0.647 119.177 119.800 0.040 0.000 2.123 704 Q HA -0.044 4.294 4.340 -0.003 0.000 0.199 704 Q C 2.098 178.102 176.000 0.007 0.000 0.966 704 Q CA 1.222 57.061 55.803 0.060 0.000 0.845 704 Q CB 0.028 28.837 28.738 0.119 0.000 0.907 704 Q HN 0.415 nan 8.270 nan 0.000 0.439 705 A N 1.695 124.537 122.820 0.036 0.000 1.930 705 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 705 A C 2.019 179.609 177.584 0.011 0.000 1.175 705 A CA 1.515 53.555 52.037 0.005 0.000 0.627 705 A CB -0.366 18.680 19.000 0.077 0.000 0.815 705 A HN 0.199 nan 8.150 nan 0.000 0.443 706 K N -0.239 120.122 120.400 -0.064 0.000 2.097 706 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 706 K C 2.076 178.609 176.600 -0.112 0.000 1.049 706 K CA 1.160 57.280 56.287 -0.279 0.000 0.933 706 K CB -0.300 31.870 32.500 -0.549 0.000 0.717 706 K HN 0.363 nan 8.250 nan 0.000 0.442 707 A N 0.537 123.324 122.820 -0.054 0.000 1.930 707 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 707 A C 2.169 179.788 177.584 0.058 0.000 1.175 707 A CA 1.416 53.465 52.037 0.020 0.000 0.627 707 A CB -0.455 18.564 19.000 0.031 0.000 0.815 707 A HN 0.165 nan 8.150 nan 0.000 0.443 708 V N 0.952 120.859 119.914 -0.012 0.000 2.358 708 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 708 V C 2.265 178.253 176.094 -0.177 0.000 1.047 708 V CA 2.048 64.286 62.300 -0.104 0.000 1.035 708 V CB -0.945 30.778 31.823 -0.167 0.000 0.658 708 V HN 0.534 nan 8.190 nan 0.000 0.452 709 N N -0.085 118.560 118.700 -0.092 0.000 2.142 709 N HA -0.152 4.586 4.740 -0.003 0.000 0.186 709 N C 1.695 177.151 175.510 -0.091 0.000 1.023 709 N CA 1.497 54.498 53.050 -0.080 0.000 0.852 709 N CB -0.520 38.042 38.487 0.124 0.000 0.998 709 N HN 0.523 nan 8.380 nan 0.000 0.424 710 F N 1.363 121.216 119.950 -0.162 0.000 2.161 710 F HA -0.077 4.448 4.527 -0.003 0.000 0.300 710 F C 2.112 177.695 175.800 -0.361 0.000 1.089 710 F CA 1.717 59.581 58.000 -0.225 0.000 1.282 710 F CB -0.484 38.445 39.000 -0.118 0.000 1.010 710 F HN 0.010 nan 8.300 nan 0.000 0.485 711 G N 0.460 109.176 108.800 -0.141 0.000 2.408 711 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.213 711 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.213 711 G C 1.655 176.409 174.900 -0.243 0.000 1.177 711 G CA 0.592 45.591 45.100 -0.168 0.000 0.802 711 G HN 0.294 nan 8.290 nan 0.000 0.533 712 I N 1.346 121.751 120.570 -0.276 0.000 2.229 712 I HA -0.203 3.965 4.170 -0.003 0.000 0.250 712 I C 2.893 178.891 176.117 -0.199 0.000 1.096 712 I CA 1.031 62.156 61.300 -0.292 0.000 1.358 712 I CB -0.790 36.912 38.000 -0.496 0.000 1.047 712 I HN 0.027 nan 8.210 nan 0.000 0.422 713 V N -0.171 119.555 119.914 -0.313 0.000 2.295 713 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 713 V C 1.898 177.934 176.094 -0.097 0.000 1.049 713 V CA 1.603 63.736 62.300 -0.278 0.000 1.024 713 V CB -0.793 30.712 31.823 -0.530 0.000 0.648 713 V HN 0.377 nan 8.190 nan 0.000 0.447 714 Y N 0.379 120.581 120.300 -0.164 0.000 2.465 714 Y HA 0.325 4.873 4.550 -0.003 0.000 0.311 714 Y C 1.907 177.751 175.900 -0.093 0.000 1.204 714 Y CA -0.034 57.980 58.100 -0.143 0.000 1.272 714 Y CB -0.378 37.966 38.460 -0.192 0.000 1.083 714 Y HN 0.420 nan 8.280 nan 0.000 0.508 715 G N 1.690 110.524 108.800 0.058 0.000 2.180 715 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.263 715 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.263 715 G C 0.398 175.328 174.900 0.051 0.000 0.989 715 G CA 0.318 45.443 45.100 0.042 0.000 0.692 715 G HN 0.543 nan 8.290 nan 0.000 0.526 716 I N 1.573 122.180 120.570 0.062 0.000 3.156 716 I HA 0.072 4.240 4.170 -0.003 0.000 0.327 716 I C 1.331 177.499 176.117 0.084 0.000 1.194 716 I CA 1.226 62.578 61.300 0.087 0.000 1.473 716 I CB 0.418 38.470 38.000 0.085 0.000 1.294 716 I HN 0.571 nan 8.210 nan 0.000 0.548 717 S N 3.360 119.130 115.700 0.117 0.000 2.745 717 S HA 0.307 4.775 4.470 -0.003 0.000 0.292 717 S C 0.701 175.363 174.600 0.103 0.000 1.127 717 S CA -0.071 58.204 58.200 0.125 0.000 1.007 717 S CB 1.350 64.655 63.200 0.174 0.000 1.165 717 S HN 0.733 nan 8.310 nan 0.000 0.544 718 D N -0.226 120.211 120.400 0.060 0.000 2.178 718 D HA -0.180 4.458 4.640 -0.003 0.000 0.201 718 D C 1.152 177.410 176.300 -0.070 0.000 0.980 718 D CA 1.421 55.390 54.000 -0.051 0.000 0.842 718 D CB -0.605 40.094 40.800 -0.168 0.000 0.948 718 D HN 0.563 nan 8.370 nan 0.000 0.472 719 Y N 0.466 120.824 120.300 0.096 0.000 2.519 719 Y HA 0.308 4.856 4.550 -0.003 0.000 0.287 719 Y C 2.560 178.517 175.900 0.095 0.000 1.128 719 Y CA 0.609 58.763 58.100 0.090 0.000 1.282 719 Y CB -0.003 38.519 38.460 0.104 0.000 1.027 719 Y HN 0.162 nan 8.280 nan 0.000 0.551 720 G N -0.888 108.055 108.800 0.239 0.000 2.441 720 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.212 720 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.212 720 G C 1.533 176.537 174.900 0.173 0.000 1.164 720 G CA 0.440 45.660 45.100 0.200 0.000 0.811 720 G HN 0.308 nan 8.290 nan 0.000 0.535 721 L N 1.477 122.785 121.223 0.143 0.000 2.056 721 L HA 0.267 4.605 4.340 -0.003 0.000 0.207 721 L C 3.029 179.972 176.870 0.121 0.000 1.078 721 L CA 1.939 56.858 54.840 0.132 0.000 0.749 721 L CB -0.625 41.500 42.059 0.110 0.000 0.901 721 L HN 0.217 nan 8.230 nan 0.000 0.433 722 A N -0.748 122.131 122.820 0.097 0.000 1.892 722 A HA -0.342 3.976 4.320 -0.003 0.000 0.218 722 A C 2.284 179.928 177.584 0.100 0.000 1.188 722 A CA 2.120 54.203 52.037 0.077 0.000 0.631 722 A CB -0.827 18.213 19.000 0.066 0.000 0.822 722 A HN 0.592 nan 8.150 nan 0.000 0.447 723 Q N 0.225 120.100 119.800 0.126 0.000 2.084 723 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 723 Q C 1.726 177.784 176.000 0.097 0.000 0.978 723 Q CA 2.184 58.055 55.803 0.114 0.000 0.844 723 Q CB -0.365 28.448 28.738 0.125 0.000 0.898 723 Q HN 0.667 nan 8.270 nan 0.000 0.426 724 N N -0.493 118.270 118.700 0.105 0.000 2.244 724 N HA -0.068 4.670 4.740 -0.003 0.000 0.183 724 N C 0.989 176.539 175.510 0.067 0.000 1.016 724 N CA 0.950 54.047 53.050 0.079 0.000 0.866 724 N CB 0.041 38.584 38.487 0.092 0.000 0.980 724 N HN 0.323 nan 8.380 nan 0.000 0.430 725 L N -0.006 121.272 121.223 0.091 0.000 2.640 725 L HA 0.151 4.489 4.340 -0.003 0.000 0.230 725 L C 0.031 176.951 176.870 0.084 0.000 1.123 725 L CA -0.197 54.704 54.840 0.101 0.000 0.900 725 L CB -0.310 41.849 42.059 0.165 0.000 1.146 725 L HN 0.064 nan 8.230 nan 0.000 0.484 726 N N 1.756 120.500 118.700 0.072 0.000 2.688 726 N HA -0.219 4.519 4.740 -0.003 0.000 0.258 726 N C -0.504 175.037 175.510 0.052 0.000 1.016 726 N CA 0.762 53.850 53.050 0.062 0.000 0.747 726 N CB -0.870 37.651 38.487 0.055 0.000 0.895 726 N HN 0.607 nan 8.380 nan 0.000 0.543 727 I N -4.241 116.354 120.570 0.042 0.000 3.516 727 I HA 0.683 4.851 4.170 -0.003 0.000 0.307 727 I C 0.353 176.467 176.117 -0.006 0.000 1.157 727 I CA -0.923 60.380 61.300 0.004 0.000 0.983 727 I CB 1.615 39.592 38.000 -0.038 0.000 1.351 727 I HN 0.139 nan 8.210 nan 0.000 0.484 728 S N 0.408 116.078 115.700 -0.049 0.000 2.693 728 S HA 0.445 4.913 4.470 -0.003 0.000 0.276 728 S C 0.826 175.357 174.600 -0.115 0.000 1.192 728 S CA -0.598 57.574 58.200 -0.047 0.000 0.994 728 S CB 1.951 65.124 63.200 -0.046 0.000 1.012 728 S HN 0.865 nan 8.310 nan 0.000 0.550 729 R N 1.430 121.837 120.500 -0.155 0.000 2.061 729 R HA -0.125 4.213 4.340 -0.003 0.000 0.230 729 R C 2.292 178.454 176.300 -0.230 0.000 1.140 729 R CA 1.917 57.825 56.100 -0.319 0.000 0.940 729 R CB -0.639 29.301 30.300 -0.599 0.000 0.839 729 R HN 0.908 nan 8.270 nan 0.000 0.429 730 K N 0.288 120.589 120.400 -0.165 0.000 2.089 730 K HA -0.217 4.101 4.320 -0.003 0.000 0.210 730 K C 1.740 178.251 176.600 -0.149 0.000 1.048 730 K CA 2.148 58.362 56.287 -0.122 0.000 0.926 730 K CB -0.336 32.116 32.500 -0.080 0.000 0.714 730 K HN 0.376 nan 8.250 nan 0.000 0.448 731 E N 1.059 121.138 120.200 -0.201 0.000 2.028 731 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 731 E C 2.328 178.622 176.600 -0.509 0.000 0.988 731 E CA 1.030 57.225 56.400 -0.341 0.000 0.799 731 E CB -0.246 29.239 29.700 -0.358 0.000 0.755 731 E HN 0.494 nan 8.360 nan 0.000 0.447 732 A N 1.630 124.216 122.820 -0.390 0.000 1.940 732 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 732 A C 2.407 179.925 177.584 -0.111 0.000 1.176 732 A CA 1.886 53.766 52.037 -0.262 0.000 0.631 732 A CB -0.766 18.162 19.000 -0.120 0.000 0.814 732 A HN 0.302 nan 8.150 nan 0.000 0.446 733 A N -0.247 122.505 122.820 -0.113 0.000 1.902 733 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 733 A C 1.903 179.498 177.584 0.018 0.000 1.181 733 A CA 1.663 53.680 52.037 -0.034 0.000 0.623 733 A CB -0.536 18.434 19.000 -0.050 0.000 0.818 733 A HN 0.657 nan 8.150 nan 0.000 0.443 734 E N -1.061 119.128 120.200 -0.019 0.000 2.204 734 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 734 E C 1.689 178.409 176.600 0.201 0.000 0.989 734 E CA 0.741 57.176 56.400 0.058 0.000 0.824 734 E CB -0.261 29.449 29.700 0.017 0.000 0.756 734 E HN 0.806 nan 8.360 nan 0.000 0.477 735 F N 0.682 120.631 119.950 -0.002 0.000 2.113 735 F HA -0.153 4.372 4.527 -0.003 0.000 0.297 735 F C 2.311 178.075 175.800 -0.061 0.000 1.103 735 F CA 0.376 58.358 58.000 -0.029 0.000 1.248 735 F CB -0.059 38.930 39.000 -0.019 0.000 0.999 735 F HN -0.012 nan 8.300 nan 0.000 0.475 736 I N 0.166 120.809 120.570 0.121 0.000 2.226 736 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 736 I C 2.329 178.390 176.117 -0.093 0.000 1.100 736 I CA 1.385 62.620 61.300 -0.108 0.000 1.374 736 I CB -0.487 37.463 38.000 -0.082 0.000 1.057 736 I HN 0.100 nan 8.210 nan 0.000 0.413 737 E N 1.473 121.734 120.200 0.102 0.000 2.085 737 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 737 E C 2.314 179.007 176.600 0.155 0.000 0.994 737 E CA 1.460 57.976 56.400 0.193 0.000 0.801 737 E CB -0.036 29.755 29.700 0.152 0.000 0.743 737 E HN 0.158 nan 8.360 nan 0.000 0.453 738 R N -0.561 120.003 120.500 0.107 0.000 2.096 738 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 738 R C 2.319 178.636 176.300 0.028 0.000 1.127 738 R CA 1.441 57.572 56.100 0.053 0.000 0.968 738 R CB -1.062 29.250 30.300 0.020 0.000 0.861 738 R HN 0.406 nan 8.270 nan 0.000 0.440 739 Y N 0.537 120.779 120.300 -0.095 0.000 2.145 739 Y HA -0.226 4.322 4.550 -0.003 0.000 0.286 739 Y C 1.910 177.869 175.900 0.098 0.000 1.145 739 Y CA 1.544 59.611 58.100 -0.054 0.000 1.148 739 Y CB -0.366 37.937 38.460 -0.261 0.000 0.981 739 Y HN -0.139 nan 8.280 nan 0.000 0.507 740 F N 0.883 120.993 119.950 0.266 0.000 2.269 740 F HA -0.134 4.391 4.527 -0.003 0.000 0.301 740 F C 2.237 178.054 175.800 0.027 0.000 1.082 740 F CA 1.427 59.529 58.000 0.169 0.000 1.360 740 F CB -0.805 38.300 39.000 0.174 0.000 1.041 740 F HN 0.199 nan 8.300 nan 0.000 0.512 741 E N -0.674 119.619 120.200 0.155 0.000 2.152 741 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 741 E C 2.191 178.727 176.600 -0.105 0.000 0.983 741 E CA 1.291 57.710 56.400 0.032 0.000 0.818 741 E CB -0.144 29.565 29.700 0.015 0.000 0.758 741 E HN 0.244 nan 8.360 nan 0.000 0.467 742 S N -0.041 115.518 115.700 -0.235 0.000 2.439 742 S HA 0.055 4.524 4.470 -0.003 0.000 0.224 742 S C 0.385 174.456 174.600 -0.880 0.000 1.029 742 S CA 0.467 58.319 58.200 -0.579 0.000 0.946 742 S CB 0.203 62.955 63.200 -0.747 0.000 0.797 742 S HN 0.111 nan 8.310 nan 0.000 0.504 743 F N 1.765 121.552 119.950 -0.272 0.000 2.523 743 F HA 0.356 4.881 4.527 -0.003 0.000 0.322 743 F C -1.884 173.926 175.800 0.016 0.000 1.361 743 F CA -2.155 55.728 58.000 -0.195 0.000 1.151 743 F CB 1.184 39.934 39.000 -0.418 0.000 1.391 743 F HN -0.011 nan 8.300 nan 0.000 0.566 744 P HA -0.145 nan 4.420 nan 0.000 0.218 744 P C 1.707 179.073 177.300 0.110 0.000 1.148 744 P CA 1.476 64.637 63.100 0.100 0.000 0.822 744 P CB 0.324 32.041 31.700 0.028 0.000 0.784 745 G N 0.277 109.152 108.800 0.125 0.000 2.408 745 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.217 745 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.217 745 G C 1.712 176.721 174.900 0.181 0.000 1.150 745 G CA 0.510 45.682 45.100 0.120 0.000 0.776 745 G HN 0.180 nan 8.290 nan 0.000 0.542 746 V N 0.658 120.732 119.914 0.266 0.000 2.427 746 V HA -0.112 4.006 4.120 -0.003 0.000 0.248 746 V C 2.653 178.950 176.094 0.338 0.000 1.051 746 V CA 2.094 64.610 62.300 0.359 0.000 1.048 746 V CB -0.302 31.812 31.823 0.484 0.000 0.666 746 V HN 0.400 nan 8.190 nan 0.000 0.456 747 K N 0.397 120.930 120.400 0.222 0.000 2.026 747 K HA -0.240 4.078 4.320 -0.003 0.000 0.208 747 K C 2.400 178.902 176.600 -0.165 0.000 1.048 747 K CA 1.841 57.970 56.287 -0.263 0.000 0.929 747 K CB -0.156 32.128 32.500 -0.360 0.000 0.713 747 K HN 0.321 nan 8.250 nan 0.000 0.439 748 R N -0.340 120.143 120.500 -0.028 0.000 2.091 748 R HA -0.219 4.119 4.340 -0.003 0.000 0.238 748 R C 2.377 178.679 176.300 0.002 0.000 1.136 748 R CA 1.812 57.899 56.100 -0.022 0.000 0.959 748 R CB -0.534 29.776 30.300 0.017 0.000 0.856 748 R HN 0.354 nan 8.270 nan 0.000 0.437 749 Y N 0.646 120.932 120.300 -0.024 0.000 2.145 749 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 749 Y C 1.983 177.866 175.900 -0.029 0.000 1.145 749 Y CA 1.784 59.874 58.100 -0.016 0.000 1.148 749 Y CB -0.146 38.322 38.460 0.015 0.000 0.981 749 Y HN 0.021 nan 8.280 nan 0.000 0.507 750 M N 0.508 119.949 119.600 -0.265 0.000 2.117 750 M HA -0.201 4.277 4.480 -0.003 0.000 0.262 750 M C 1.977 178.088 176.300 -0.314 0.000 1.065 750 M CA 1.807 56.897 55.300 -0.351 0.000 1.114 750 M CB -1.152 31.388 32.600 -0.101 0.000 1.361 750 M HN 0.435 nan 8.290 nan 0.000 0.408 751 E N 0.095 120.151 120.200 -0.240 0.000 2.047 751 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 751 E C 1.870 178.361 176.600 -0.181 0.000 0.987 751 E CA 0.916 57.204 56.400 -0.187 0.000 0.799 751 E CB -0.109 29.499 29.700 -0.153 0.000 0.752 751 E HN 0.475 nan 8.360 nan 0.000 0.449 752 N N 0.871 119.461 118.700 -0.183 0.000 2.166 752 N HA -0.140 4.598 4.740 -0.003 0.000 0.186 752 N C 1.815 177.206 175.510 -0.199 0.000 1.019 752 N CA 0.708 53.666 53.050 -0.153 0.000 0.856 752 N CB -0.156 38.275 38.487 -0.093 0.000 0.993 752 N HN 0.113 nan 8.380 nan 0.000 0.426 753 I N 0.587 120.952 120.570 -0.341 0.000 2.353 753 I HA -0.120 4.048 4.170 -0.003 0.000 0.248 753 I C 1.860 177.835 176.117 -0.237 0.000 1.119 753 I CA 0.666 61.767 61.300 -0.332 0.000 1.417 753 I CB -0.126 37.517 38.000 -0.595 0.000 1.078 753 I HN -0.169 nan 8.210 nan 0.000 0.421 754 V N 0.399 120.176 119.914 -0.229 0.000 2.358 754 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 754 V C 2.535 178.553 176.094 -0.126 0.000 1.047 754 V CA 1.572 63.776 62.300 -0.160 0.000 1.035 754 V CB -0.761 30.977 31.823 -0.140 0.000 0.658 754 V HN 0.424 nan 8.190 nan 0.000 0.452 755 Q N -0.245 119.481 119.800 -0.123 0.000 2.124 755 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 755 Q C 2.228 178.166 176.000 -0.104 0.000 0.977 755 Q CA 1.741 57.486 55.803 -0.097 0.000 0.850 755 Q CB -0.323 28.364 28.738 -0.086 0.000 0.901 755 Q HN 0.772 nan 8.270 nan 0.000 0.429 756 E N 0.063 120.187 120.200 -0.126 0.000 2.072 756 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 756 E C 1.816 178.309 176.600 -0.178 0.000 0.985 756 E CA 0.926 57.238 56.400 -0.146 0.000 0.801 756 E CB 0.046 29.657 29.700 -0.148 0.000 0.750 756 E HN 0.290 nan 8.360 nan 0.000 0.452 757 A N 1.394 124.119 122.820 -0.160 0.000 1.933 757 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 757 A C 2.089 179.614 177.584 -0.099 0.000 1.175 757 A CA 1.739 53.690 52.037 -0.144 0.000 0.628 757 A CB -0.433 18.503 19.000 -0.106 0.000 0.814 757 A HN 0.187 nan 8.150 nan 0.000 0.444 758 K N -0.836 119.514 120.400 -0.083 0.000 2.057 758 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 758 K C 2.363 178.934 176.600 -0.049 0.000 1.050 758 K CA 1.373 57.630 56.287 -0.050 0.000 0.935 758 K CB -0.174 32.298 32.500 -0.046 0.000 0.715 758 K HN 0.536 nan 8.250 nan 0.000 0.439 759 Q N 1.080 120.837 119.800 -0.073 0.000 2.046 759 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 759 Q C 1.519 177.474 176.000 -0.075 0.000 0.975 759 Q CA 1.713 57.476 55.803 -0.066 0.000 0.836 759 Q CB 0.141 28.834 28.738 -0.076 0.000 0.896 759 Q HN 0.264 nan 8.270 nan 0.000 0.428 760 K N -1.552 118.753 120.400 -0.158 0.000 2.211 760 K HA 0.063 4.381 4.320 -0.003 0.000 0.201 760 K C 1.108 177.660 176.600 -0.081 0.000 1.052 760 K CA 0.665 56.817 56.287 -0.225 0.000 0.973 760 K CB 0.367 32.486 32.500 -0.635 0.000 0.766 760 K HN 0.465 nan 8.250 nan 0.000 0.466 761 G N 0.839 109.607 108.800 -0.053 0.000 2.176 761 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.232 761 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.232 761 G C -0.198 174.853 174.900 0.251 0.000 0.986 761 G CA 0.500 45.691 45.100 0.152 0.000 0.643 761 G HN 0.388 nan 8.290 nan 0.000 0.522 762 Y N -2.112 118.177 120.300 -0.019 0.000 2.713 762 Y HA 0.732 5.281 4.550 -0.003 0.000 0.335 762 Y C -0.369 175.453 175.900 -0.131 0.000 1.222 762 Y CA -1.224 56.781 58.100 -0.158 0.000 1.061 762 Y CB 0.886 39.039 38.460 -0.513 0.000 1.314 762 Y HN 0.998 nan 8.280 nan 0.000 0.453 763 V N -0.823 119.101 119.914 0.017 0.000 3.074 763 V HA 1.003 5.121 4.120 -0.003 0.000 0.314 763 V C -0.416 175.740 176.094 0.102 0.000 1.117 763 V CA -0.205 62.085 62.300 -0.016 0.000 1.014 763 V CB 1.305 33.110 31.823 -0.030 0.000 1.057 763 V HN 1.389 nan 8.190 nan 0.000 0.438 764 T N -0.840 113.766 114.554 0.086 0.000 2.907 764 T HA 0.829 5.177 4.350 -0.003 0.000 0.290 764 T C -0.011 174.719 174.700 0.051 0.000 1.066 764 T CA -0.003 62.154 62.100 0.095 0.000 1.012 764 T CB 1.731 70.698 68.868 0.166 0.000 1.184 764 T HN 1.488 nan 8.240 nan 0.000 0.522 765 T N -0.770 113.796 114.554 0.019 0.000 2.922 765 T HA 0.493 4.841 4.350 -0.003 0.000 0.281 765 T C 1.236 175.890 174.700 -0.075 0.000 1.005 765 T CA -0.780 61.308 62.100 -0.020 0.000 0.982 765 T CB 0.976 69.822 68.868 -0.036 0.000 1.158 765 T HN 0.536 nan 8.240 nan 0.000 0.566 766 L N 0.152 121.317 121.223 -0.097 0.000 2.043 766 L HA 0.081 4.419 4.340 -0.003 0.000 0.212 766 L C 1.708 178.386 176.870 -0.319 0.000 1.075 766 L CA 1.785 56.534 54.840 -0.152 0.000 0.752 766 L CB -0.775 41.207 42.059 -0.128 0.000 0.891 766 L HN 0.697 nan 8.230 nan 0.000 0.432 767 L N -0.683 120.377 121.223 -0.273 0.000 2.728 767 L HA 0.154 4.493 4.340 -0.003 0.000 0.235 767 L C 0.112 176.819 176.870 -0.273 0.000 1.197 767 L CA -0.176 54.470 54.840 -0.323 0.000 0.992 767 L CB -0.525 41.456 42.059 -0.130 0.000 1.263 767 L HN 0.422 nan 8.230 nan 0.000 0.484 768 H N -1.324 117.745 119.070 -0.002 0.000 3.049 768 H HA -0.155 4.399 4.556 -0.003 0.000 0.250 768 H C 0.853 176.161 175.328 -0.034 0.000 1.219 768 H CA 0.400 56.444 56.048 -0.007 0.000 1.117 768 H CB -1.228 28.532 29.762 -0.004 0.000 1.251 768 H HN 0.438 nan 8.280 nan 0.000 0.338 769 R N 1.574 122.087 120.500 0.022 0.000 2.582 769 R HA 0.390 4.728 4.340 -0.003 0.000 0.271 769 R C 0.740 177.010 176.300 -0.051 0.000 1.078 769 R CA -0.214 55.866 56.100 -0.033 0.000 1.127 769 R CB 0.824 31.094 30.300 -0.050 0.000 1.038 769 R HN 0.464 nan 8.270 nan 0.000 0.500 770 R N 1.844 122.268 120.500 -0.127 0.000 2.837 770 R HA 0.509 4.848 4.340 -0.003 0.000 0.271 770 R C -1.281 174.895 176.300 -0.207 0.000 0.993 770 R CA -1.106 54.891 56.100 -0.173 0.000 0.931 770 R CB 1.666 31.741 30.300 -0.375 0.000 1.206 770 R HN 0.529 nan 8.270 nan 0.000 0.474 771 R N 2.130 122.521 120.500 -0.183 0.000 2.510 771 R HA 0.268 4.606 4.340 -0.003 0.000 0.294 771 R C -1.525 174.713 176.300 -0.104 0.000 1.056 771 R CA -0.619 55.415 56.100 -0.110 0.000 0.918 771 R CB 1.210 31.491 30.300 -0.032 0.000 1.187 771 R HN 0.689 nan 8.270 nan 0.000 0.437 772 Y N 4.042 124.387 120.300 0.075 0.000 2.346 772 Y HA 0.257 4.805 4.550 -0.003 0.000 0.330 772 Y C 0.442 176.391 175.900 0.082 0.000 1.178 772 Y CA -0.212 57.955 58.100 0.111 0.000 1.331 772 Y CB 1.100 39.603 38.460 0.072 0.000 1.253 772 Y HN 0.388 nan 8.280 nan 0.000 0.529 773 L N 6.056 127.413 121.223 0.224 0.000 2.529 773 L HA 0.247 4.585 4.340 -0.003 0.000 0.246 773 L C -1.761 175.181 176.870 0.119 0.000 1.394 773 L CA -1.370 53.549 54.840 0.132 0.000 0.906 773 L CB 1.151 43.244 42.059 0.057 0.000 1.170 773 L HN 0.515 nan 8.230 nan 0.000 0.501 774 P HA -0.145 nan 4.420 nan 0.000 0.220 774 P C 0.446 177.787 177.300 0.070 0.000 1.148 774 P CA 1.057 64.212 63.100 0.092 0.000 0.803 774 P CB 0.463 32.209 31.700 0.078 0.000 0.782 775 D N -0.474 119.973 120.400 0.078 0.000 2.371 775 D HA -0.049 4.589 4.640 -0.003 0.000 0.221 775 D C 1.714 178.043 176.300 0.048 0.000 0.986 775 D CA 0.213 54.255 54.000 0.070 0.000 0.899 775 D CB -0.718 40.143 40.800 0.103 0.000 0.902 775 D HN 0.148 nan 8.370 nan 0.000 0.530 776 I N 0.789 121.381 120.570 0.037 0.000 2.567 776 I HA -0.201 3.967 4.170 -0.003 0.000 0.257 776 I C 1.862 177.982 176.117 0.005 0.000 1.184 776 I CA 1.273 62.578 61.300 0.007 0.000 1.451 776 I CB -0.133 37.865 38.000 -0.004 0.000 1.089 776 I HN -0.008 nan 8.210 nan 0.000 0.441 777 T N -3.303 111.262 114.554 0.019 0.000 3.069 777 T HA 0.174 4.522 4.350 -0.003 0.000 0.252 777 T C 1.032 175.746 174.700 0.024 0.000 1.053 777 T CA 0.227 62.338 62.100 0.018 0.000 0.964 777 T CB -0.505 68.376 68.868 0.021 0.000 1.005 777 T HN 0.239 nan 8.240 nan 0.000 0.532 778 S N 1.017 116.734 115.700 0.027 0.000 2.558 778 S HA 0.151 4.619 4.470 -0.003 0.000 0.288 778 S C 1.002 175.625 174.600 0.038 0.000 1.318 778 S CA -0.468 57.752 58.200 0.033 0.000 1.056 778 S CB 0.512 63.734 63.200 0.036 0.000 0.853 778 S HN 0.368 nan 8.310 nan 0.000 0.505 779 R N 2.363 122.890 120.500 0.044 0.000 2.334 779 R HA 0.259 4.597 4.340 -0.003 0.000 0.220 779 R C 0.284 176.632 176.300 0.079 0.000 0.917 779 R CA 0.020 56.154 56.100 0.057 0.000 1.073 779 R CB -0.213 30.115 30.300 0.047 0.000 1.056 779 R HN 0.537 nan 8.270 nan 0.000 0.506 780 N N 0.463 119.208 118.700 0.076 0.000 2.439 780 N HA -0.041 4.697 4.740 -0.003 0.000 0.249 780 N C 0.380 175.967 175.510 0.128 0.000 1.003 780 N CA -0.110 53.000 53.050 0.100 0.000 0.942 780 N CB 0.466 38.996 38.487 0.071 0.000 1.115 780 N HN 0.001 nan 8.380 nan 0.000 0.505 781 F N 5.450 125.424 119.950 0.041 0.000 2.087 781 F HA -0.284 4.241 4.527 -0.003 0.000 0.299 781 F C 1.680 177.521 175.800 0.067 0.000 1.100 781 F CA 1.764 59.795 58.000 0.052 0.000 1.226 781 F CB 0.064 39.095 39.000 0.051 0.000 0.983 781 F HN 0.533 nan 8.300 nan 0.000 0.479 782 N N 0.348 119.139 118.700 0.151 0.000 2.120 782 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 782 N C 2.040 177.551 175.510 0.002 0.000 1.024 782 N CA 1.772 54.856 53.050 0.056 0.000 0.852 782 N CB -0.743 37.821 38.487 0.127 0.000 1.003 782 N HN 0.269 nan 8.380 nan 0.000 0.424 783 V N 1.562 121.492 119.914 0.026 0.000 2.343 783 V HA -0.175 3.943 4.120 -0.003 0.000 0.247 783 V C 2.577 178.701 176.094 0.049 0.000 1.051 783 V CA 1.469 63.796 62.300 0.045 0.000 1.036 783 V CB -0.456 31.391 31.823 0.040 0.000 0.654 783 V HN 0.285 nan 8.190 nan 0.000 0.451 784 R N 0.016 120.503 120.500 -0.022 0.000 2.075 784 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 784 R C 2.505 178.738 176.300 -0.112 0.000 1.126 784 R CA 1.786 57.854 56.100 -0.053 0.000 0.963 784 R CB -0.296 29.962 30.300 -0.070 0.000 0.858 784 R HN 0.491 nan 8.270 nan 0.000 0.435 785 S N 0.436 115.987 115.700 -0.249 0.000 2.370 785 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 785 S C 1.421 175.977 174.600 -0.074 0.000 1.033 785 S CA 1.435 59.473 58.200 -0.270 0.000 1.011 785 S CB -0.414 62.490 63.200 -0.493 0.000 0.852 785 S HN 0.399 nan 8.310 nan 0.000 0.457 786 F N 2.530 122.413 119.950 -0.111 0.000 2.102 786 F HA -0.093 4.432 4.527 -0.004 0.000 0.298 786 F C 2.325 178.102 175.800 -0.038 0.000 1.105 786 F CA 1.048 59.018 58.000 -0.050 0.000 1.239 786 F CB -0.782 38.200 39.000 -0.029 0.000 0.991 786 F HN 0.171 nan 8.300 nan 0.000 0.474 787 A N 0.049 122.867 122.820 -0.003 0.000 1.940 787 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 787 A C 2.116 179.604 177.584 -0.159 0.000 1.176 787 A CA 1.939 53.927 52.037 -0.082 0.000 0.631 787 A CB -0.896 18.118 19.000 0.025 0.000 0.814 787 A HN 0.579 nan 8.150 nan 0.000 0.446 788 E N -0.582 119.537 120.200 -0.135 0.000 2.077 788 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 788 E C 2.313 178.821 176.600 -0.153 0.000 0.989 788 E CA 1.041 57.363 56.400 -0.131 0.000 0.800 788 E CB -0.164 29.468 29.700 -0.112 0.000 0.746 788 E HN 0.535 nan 8.360 nan 0.000 0.452 789 R N -0.090 120.295 120.500 -0.193 0.000 2.115 789 R HA -0.035 4.304 4.340 -0.003 0.000 0.230 789 R C 2.193 178.353 176.300 -0.232 0.000 1.111 789 R CA 0.889 56.881 56.100 -0.180 0.000 0.976 789 R CB -0.063 30.133 30.300 -0.173 0.000 0.870 789 R HN 0.183 nan 8.270 nan 0.000 0.445 790 M N -0.039 119.337 119.600 -0.373 0.000 2.254 790 M HA -0.003 4.475 4.480 -0.003 0.000 0.265 790 M C 2.347 178.553 176.300 -0.155 0.000 1.066 790 M CA 1.141 56.254 55.300 -0.312 0.000 1.123 790 M CB -0.873 31.489 32.600 -0.397 0.000 1.388 790 M HN 0.129 nan 8.290 nan 0.000 0.425 791 A N 0.010 122.745 122.820 -0.142 0.000 1.930 791 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 791 A C 2.247 179.779 177.584 -0.086 0.000 1.175 791 A CA 1.432 53.407 52.037 -0.104 0.000 0.627 791 A CB -0.481 18.447 19.000 -0.121 0.000 0.815 791 A HN 0.465 nan 8.150 nan 0.000 0.443 792 M N -0.746 118.801 119.600 -0.089 0.000 2.156 792 M HA -0.096 4.382 4.480 -0.003 0.000 0.264 792 M C 2.229 178.596 176.300 0.112 0.000 1.067 792 M CA 1.589 56.873 55.300 -0.026 0.000 1.131 792 M CB -0.405 32.184 32.600 -0.017 0.000 1.368 792 M HN 0.625 nan 8.290 nan 0.000 0.416 793 N N -0.270 118.456 118.700 0.044 0.000 2.250 793 N HA -0.107 4.632 4.740 -0.003 0.000 0.181 793 N C 1.371 176.910 175.510 0.050 0.000 1.017 793 N CA 1.537 54.626 53.050 0.065 0.000 0.866 793 N CB 0.080 38.598 38.487 0.051 0.000 0.985 793 N HN 0.206 nan 8.380 nan 0.000 0.429 794 T N 1.680 116.242 114.554 0.013 0.000 2.699 794 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 794 T C -1.008 173.708 174.700 0.026 0.000 1.036 794 T CA 1.331 63.436 62.100 0.008 0.000 1.147 794 T CB -1.034 67.827 68.868 -0.013 0.000 0.862 794 T HN 0.400 nan 8.240 nan 0.000 0.446 795 P HA 0.080 nan 4.420 nan 0.000 0.220 795 P C 1.244 178.556 177.300 0.021 0.000 1.148 795 P CA 0.767 63.903 63.100 0.060 0.000 0.803 795 P CB -0.111 31.675 31.700 0.142 0.000 0.782 796 I N -0.886 119.700 120.570 0.028 0.000 2.188 796 I HA -0.196 3.972 4.170 -0.003 0.000 0.237 796 I C 2.683 178.789 176.117 -0.019 0.000 1.073 796 I CA 1.244 62.532 61.300 -0.020 0.000 1.359 796 I CB -0.758 37.235 38.000 -0.011 0.000 1.083 796 I HN -0.078 nan 8.210 nan 0.000 0.412 797 Q N 1.228 121.037 119.800 0.015 0.000 2.124 797 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 797 Q C 2.146 178.146 176.000 -0.000 0.000 0.977 797 Q CA 2.030 57.844 55.803 0.018 0.000 0.850 797 Q CB -0.286 28.475 28.738 0.038 0.000 0.901 797 Q HN 0.555 nan 8.270 nan 0.000 0.429 798 G N -0.293 108.506 108.800 -0.001 0.000 2.418 798 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 798 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 798 G C 1.476 176.361 174.900 -0.025 0.000 1.158 798 G CA 0.852 45.949 45.100 -0.006 0.000 0.771 798 G HN 0.374 nan 8.290 nan 0.000 0.545 799 S N 0.976 116.650 115.700 -0.042 0.000 2.402 799 S HA 0.053 4.521 4.470 -0.003 0.000 0.229 799 S C 2.715 177.255 174.600 -0.101 0.000 1.021 799 S CA 1.018 59.173 58.200 -0.074 0.000 0.974 799 S CB -0.238 62.912 63.200 -0.082 0.000 0.800 799 S HN 0.568 nan 8.310 nan 0.000 0.484 800 A N 1.412 124.175 122.820 -0.096 0.000 1.969 800 A HA 0.198 4.517 4.320 -0.003 0.000 0.218 800 A C 2.295 179.833 177.584 -0.078 0.000 1.169 800 A CA 1.484 53.443 52.037 -0.129 0.000 0.635 800 A CB -0.840 18.099 19.000 -0.101 0.000 0.810 800 A HN 0.497 nan 8.150 nan 0.000 0.445 801 A N 0.127 122.933 122.820 -0.023 0.000 1.898 801 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 801 A C 1.759 179.345 177.584 0.004 0.000 1.181 801 A CA 1.731 53.781 52.037 0.021 0.000 0.620 801 A CB -0.503 18.526 19.000 0.048 0.000 0.819 801 A HN 0.429 nan 8.150 nan 0.000 0.442 802 D N 0.301 120.687 120.400 -0.024 0.000 2.104 802 D HA -0.148 4.490 4.640 -0.003 0.000 0.194 802 D C 1.863 178.136 176.300 -0.044 0.000 0.994 802 D CA 1.331 55.311 54.000 -0.033 0.000 0.830 802 D CB -0.407 40.356 40.800 -0.061 0.000 0.959 802 D HN 0.517 nan 8.370 nan 0.000 0.452 803 I N 0.703 121.222 120.570 -0.085 0.000 2.127 803 I HA -0.235 3.933 4.170 -0.003 0.000 0.241 803 I C 2.576 178.681 176.117 -0.020 0.000 1.075 803 I CA 0.795 62.033 61.300 -0.103 0.000 1.334 803 I CB -0.149 37.709 38.000 -0.236 0.000 1.040 803 I HN -0.026 nan 8.210 nan 0.000 0.405 804 I N 0.701 121.279 120.570 0.013 0.000 2.394 804 I HA -0.277 3.891 4.170 -0.003 0.000 0.251 804 I C 2.427 178.589 176.117 0.076 0.000 1.136 804 I CA 1.472 62.860 61.300 0.146 0.000 1.425 804 I CB -0.100 38.023 38.000 0.205 0.000 1.079 804 I HN 0.157 nan 8.210 nan 0.000 0.425 805 K N 0.533 120.953 120.400 0.033 0.000 2.057 805 K HA -0.244 4.074 4.320 -0.003 0.000 0.206 805 K C 2.111 178.716 176.600 0.008 0.000 1.050 805 K CA 1.494 57.788 56.287 0.012 0.000 0.935 805 K CB -0.139 32.367 32.500 0.010 0.000 0.715 805 K HN 0.091 nan 8.250 nan 0.000 0.439 806 K N 1.465 121.870 120.400 0.009 0.000 2.097 806 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 806 K C 1.846 178.456 176.600 0.015 0.000 1.049 806 K CA 1.442 57.731 56.287 0.004 0.000 0.933 806 K CB -0.268 32.227 32.500 -0.008 0.000 0.717 806 K HN 0.103 nan 8.250 nan 0.000 0.442 807 A N 0.678 123.524 122.820 0.044 0.000 1.933 807 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 807 A C 2.194 179.790 177.584 0.021 0.000 1.175 807 A CA 1.869 53.939 52.037 0.055 0.000 0.628 807 A CB -0.526 18.553 19.000 0.132 0.000 0.814 807 A HN 0.422 nan 8.150 nan 0.000 0.444 808 M N -0.770 118.839 119.600 0.015 0.000 2.117 808 M HA -0.096 4.382 4.480 -0.003 0.000 0.262 808 M C 2.069 178.361 176.300 -0.013 0.000 1.065 808 M CA 1.532 56.828 55.300 -0.008 0.000 1.114 808 M CB -0.521 32.065 32.600 -0.024 0.000 1.361 808 M HN 0.394 nan 8.290 nan 0.000 0.408 809 I N 0.196 120.760 120.570 -0.010 0.000 2.179 809 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 809 I C 1.892 178.001 176.117 -0.014 0.000 1.088 809 I CA 1.197 62.489 61.300 -0.013 0.000 1.357 809 I CB -0.583 37.410 38.000 -0.011 0.000 1.051 809 I HN 0.242 nan 8.210 nan 0.000 0.409 810 D N 0.702 121.096 120.400 -0.012 0.000 2.117 810 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 810 D C 2.003 178.288 176.300 -0.025 0.000 0.987 810 D CA 1.129 55.119 54.000 -0.016 0.000 0.829 810 D CB -0.380 40.414 40.800 -0.011 0.000 0.961 810 D HN 0.171 nan 8.370 nan 0.000 0.460 811 L N 1.150 122.358 121.223 -0.026 0.000 2.017 811 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 811 L C 1.595 178.441 176.870 -0.039 0.000 1.073 811 L CA 1.741 56.556 54.840 -0.040 0.000 0.745 811 L CB -0.797 41.238 42.059 -0.040 0.000 0.894 811 L HN -0.135 nan 8.230 nan 0.000 0.432 812 N N -0.222 118.462 118.700 -0.026 0.000 2.166 812 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 812 N C 1.783 177.278 175.510 -0.024 0.000 1.019 812 N CA 1.463 54.502 53.050 -0.020 0.000 0.856 812 N CB -0.350 38.130 38.487 -0.011 0.000 0.993 812 N HN 0.558 nan 8.380 nan 0.000 0.426 813 A N 0.568 123.372 122.820 -0.026 0.000 1.930 813 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 813 A C 2.137 179.700 177.584 -0.034 0.000 1.175 813 A CA 0.964 52.985 52.037 -0.027 0.000 0.627 813 A CB -0.179 18.806 19.000 -0.025 0.000 0.815 813 A HN 0.089 nan 8.150 nan 0.000 0.443 814 R N -0.280 120.195 120.500 -0.041 0.000 2.075 814 R HA 0.002 4.340 4.340 -0.003 0.000 0.232 814 R C 2.037 178.300 176.300 -0.062 0.000 1.126 814 R CA 1.103 57.172 56.100 -0.053 0.000 0.963 814 R CB -0.967 29.296 30.300 -0.062 0.000 0.858 814 R HN 0.588 nan 8.270 nan 0.000 0.435 815 L N 0.646 121.831 121.223 -0.062 0.000 2.083 815 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 815 L C 2.660 179.500 176.870 -0.050 0.000 1.083 815 L CA 1.356 56.156 54.840 -0.068 0.000 0.752 815 L CB -0.379 41.645 42.059 -0.058 0.000 0.899 815 L HN 0.164 nan 8.230 nan 0.000 0.433 816 K N 0.489 120.868 120.400 -0.036 0.000 2.062 816 K HA -0.164 4.154 4.320 -0.003 0.000 0.205 816 K C 1.899 178.479 176.600 -0.033 0.000 1.051 816 K CA 1.203 57.472 56.287 -0.029 0.000 0.941 816 K CB 0.083 32.569 32.500 -0.023 0.000 0.719 816 K HN 0.299 nan 8.250 nan 0.000 0.440 817 E N 0.302 120.479 120.200 -0.037 0.000 2.110 817 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 817 E C 1.454 178.029 176.600 -0.042 0.000 0.988 817 E CA 0.929 57.307 56.400 -0.037 0.000 0.804 817 E CB 0.143 29.820 29.700 -0.038 0.000 0.745 817 E HN 0.295 nan 8.360 nan 0.000 0.458 818 E N 0.312 120.480 120.200 -0.053 0.000 2.489 818 E HA 0.025 4.373 4.350 -0.003 0.000 0.193 818 E C -0.027 176.537 176.600 -0.060 0.000 1.057 818 E CA 0.030 56.393 56.400 -0.062 0.000 0.866 818 E CB 0.246 29.898 29.700 -0.081 0.000 0.916 818 E HN 0.050 nan 8.360 nan 0.000 0.500 819 R N 0.093 120.564 120.500 -0.049 0.000 3.416 819 R HA -0.173 4.165 4.340 -0.003 0.000 0.263 819 R C -0.316 175.953 176.300 -0.051 0.000 1.053 819 R CA 0.276 56.352 56.100 -0.040 0.000 0.705 819 R CB -2.453 27.827 30.300 -0.033 0.000 1.124 819 R HN 0.161 nan 8.270 nan 0.000 0.444 820 L N 0.041 121.223 121.223 -0.068 0.000 2.418 820 L HA 0.107 4.445 4.340 -0.003 0.000 0.265 820 L C 1.742 178.573 176.870 -0.065 0.000 1.143 820 L CA -0.150 54.630 54.840 -0.100 0.000 0.809 820 L CB 0.815 42.788 42.059 -0.143 0.000 1.124 820 L HN 0.289 nan 8.230 nan 0.000 0.456 821 Q N 1.493 121.237 119.800 -0.092 0.000 2.424 821 Q HA 0.140 4.478 4.340 -0.003 0.000 0.204 821 Q C 0.541 176.557 176.000 0.027 0.000 0.933 821 Q CA -0.082 55.727 55.803 0.009 0.000 0.929 821 Q CB 0.343 29.090 28.738 0.016 0.000 1.037 821 Q HN 0.765 nan 8.270 nan 0.000 0.511 822 A N 2.536 125.255 122.820 -0.169 0.000 2.531 822 A HA 0.076 4.394 4.320 -0.003 0.000 0.236 822 A C -0.124 177.462 177.584 0.005 0.000 1.062 822 A CA 0.254 52.167 52.037 -0.207 0.000 0.760 822 A CB -0.071 18.755 19.000 -0.291 0.000 0.995 822 A HN 0.394 nan 8.150 nan 0.000 0.501 823 H N 0.148 119.226 119.070 0.013 0.000 3.037 823 H HA 0.491 5.045 4.556 -0.003 0.000 0.355 823 H C -1.480 173.869 175.328 0.035 0.000 1.263 823 H CA -1.114 54.955 56.048 0.034 0.000 1.129 823 H CB 0.492 30.304 29.762 0.083 0.000 1.861 823 H HN 0.492 nan 8.280 nan 0.000 0.546 824 L N 1.926 123.234 121.223 0.141 0.000 2.456 824 L HA 0.043 4.381 4.340 -0.003 0.000 0.272 824 L C 1.101 178.055 176.870 0.140 0.000 1.189 824 L CA -0.131 54.755 54.840 0.078 0.000 0.846 824 L CB 0.569 42.659 42.059 0.051 0.000 1.111 824 L HN 0.554 nan 8.230 nan 0.000 0.475 825 L N 3.600 124.858 121.223 0.058 0.000 2.600 825 L HA 0.347 4.685 4.340 -0.003 0.000 0.213 825 L C -0.048 176.873 176.870 0.086 0.000 1.045 825 L CA 0.248 55.129 54.840 0.069 0.000 0.863 825 L CB 0.419 42.454 42.059 -0.040 0.000 1.189 825 L HN 0.429 nan 8.230 nan 0.000 0.484 826 L N -0.871 120.359 121.223 0.011 0.000 2.479 826 L HA 0.461 4.799 4.340 -0.003 0.000 0.255 826 L C -1.181 175.676 176.870 -0.021 0.000 1.026 826 L CA -0.546 54.339 54.840 0.076 0.000 0.842 826 L CB 2.315 44.355 42.059 -0.031 0.000 1.444 826 L HN -0.113 nan 8.230 nan 0.000 0.409 827 Q N 1.227 121.002 119.800 -0.041 0.000 2.323 827 Q HA 0.508 4.846 4.340 -0.003 0.000 0.271 827 Q C -1.860 174.105 176.000 -0.058 0.000 1.048 827 Q CA -0.429 55.320 55.803 -0.090 0.000 0.792 827 Q CB 2.781 31.394 28.738 -0.209 0.000 1.280 827 Q HN 0.522 nan 8.270 nan 0.000 0.441 828 V N 6.343 126.228 119.914 -0.048 0.000 2.454 828 V HA 0.222 4.340 4.120 -0.003 0.000 0.255 828 V C 0.182 176.198 176.094 -0.129 0.000 1.009 828 V CA -0.293 61.910 62.300 -0.162 0.000 1.149 828 V CB -0.232 31.615 31.823 0.041 0.000 1.418 828 V HN 0.929 nan 8.190 nan 0.000 0.567 829 H N 1.748 120.893 119.070 0.125 0.000 4.988 829 H HA -0.214 4.340 4.556 -0.003 0.000 0.062 829 H C 1.252 176.659 175.328 0.130 0.000 0.573 829 H CA 2.249 58.367 56.048 0.117 0.000 0.989 829 H CB -0.918 28.919 29.762 0.124 0.000 0.461 829 H HN 0.826 nan 8.280 nan 0.000 0.781 830 D N 1.695 122.258 120.400 0.271 0.000 2.563 830 D HA 0.182 4.820 4.640 -0.003 0.000 0.237 830 D C 0.278 176.730 176.300 0.254 0.000 1.282 830 D CA 0.458 54.635 54.000 0.294 0.000 0.816 830 D CB 0.422 41.380 40.800 0.264 0.000 1.066 830 D HN 0.744 nan 8.370 nan 0.000 0.501 831 E N 0.054 120.350 120.200 0.160 0.000 2.383 831 E HA 0.600 4.948 4.350 -0.003 0.000 0.275 831 E C -1.196 175.436 176.600 0.054 0.000 0.918 831 E CA -1.079 55.374 56.400 0.089 0.000 0.764 831 E CB 2.067 31.834 29.700 0.111 0.000 1.252 831 E HN -0.058 nan 8.360 nan 0.000 0.449 832 L N 2.299 123.537 121.223 0.025 0.000 2.341 832 L HA 0.532 4.870 4.340 -0.003 0.000 0.278 832 L C -0.793 176.095 176.870 0.030 0.000 1.005 832 L CA -1.300 53.549 54.840 0.015 0.000 0.818 832 L CB 1.517 43.580 42.059 0.008 0.000 1.259 832 L HN 0.542 nan 8.230 nan 0.000 0.418 833 I N 4.226 124.786 120.570 -0.016 0.000 2.406 833 I HA 0.527 4.695 4.170 -0.003 0.000 0.290 833 I C -0.263 175.829 176.117 -0.042 0.000 0.999 833 I CA -0.419 60.843 61.300 -0.064 0.000 1.124 833 I CB 1.651 39.479 38.000 -0.287 0.000 1.289 833 I HN 0.399 nan 8.210 nan 0.000 0.441 834 L N 5.333 126.571 121.223 0.024 0.000 2.257 834 L HA 0.616 4.954 4.340 -0.003 0.000 0.257 834 L C -0.099 176.750 176.870 -0.035 0.000 1.033 834 L CA -0.564 54.261 54.840 -0.024 0.000 0.835 834 L CB 1.688 43.734 42.059 -0.022 0.000 1.398 834 L HN 0.663 nan 8.230 nan 0.000 0.429 835 E N 0.239 120.353 120.200 -0.144 0.000 2.340 835 E HA 0.925 5.273 4.350 -0.003 0.000 0.273 835 E C -1.535 174.975 176.600 -0.149 0.000 0.891 835 E CA -1.101 55.278 56.400 -0.036 0.000 0.757 835 E CB 2.603 32.346 29.700 0.072 0.000 1.231 835 E HN 0.722 nan 8.360 nan 0.000 0.439 836 A N 2.237 124.933 122.820 -0.206 0.000 2.601 836 A HA 0.624 4.942 4.320 -0.003 0.000 0.291 836 A C -2.973 173.956 177.584 -1.091 0.000 1.075 836 A CA -1.469 50.081 52.037 -0.812 0.000 0.671 836 A CB 1.222 19.879 19.000 -0.572 0.000 1.277 836 A HN 0.502 nan 8.150 nan 0.000 0.417 837 P HA 0.098 nan 4.420 nan 0.000 0.267 837 P C 0.470 177.463 177.300 -0.512 0.000 1.200 837 P CA 0.064 62.480 63.100 -1.140 0.000 0.772 837 P CB 0.541 31.763 31.700 -0.797 0.000 0.855 838 K N 1.947 122.189 120.400 -0.263 0.000 2.211 838 K HA -0.196 4.122 4.320 -0.003 0.000 0.204 838 K C 0.730 177.216 176.600 -0.190 0.000 1.047 838 K CA 1.746 57.935 56.287 -0.163 0.000 0.935 838 K CB -0.432 32.044 32.500 -0.041 0.000 0.728 838 K HN 0.289 nan 8.250 nan 0.000 0.452 839 E N 1.164 121.251 120.200 -0.188 0.000 2.516 839 E HA -0.061 4.287 4.350 -0.003 0.000 0.199 839 E C 0.868 177.346 176.600 -0.204 0.000 1.069 839 E CA 0.703 57.007 56.400 -0.160 0.000 0.876 839 E CB 0.216 29.843 29.700 -0.122 0.000 0.843 839 E HN 0.489 nan 8.360 nan 0.000 0.530 840 E N -0.558 119.472 120.200 -0.283 0.000 2.489 840 E HA 0.078 4.426 4.350 -0.003 0.000 0.204 840 E C 1.287 177.680 176.600 -0.344 0.000 1.006 840 E CA -0.154 56.062 56.400 -0.306 0.000 0.936 840 E CB 0.229 29.709 29.700 -0.367 0.000 1.002 840 E HN 0.201 nan 8.360 nan 0.000 0.488 841 M N 0.899 120.279 119.600 -0.366 0.000 2.082 841 M HA -0.189 4.289 4.480 -0.003 0.000 0.258 841 M C 1.827 177.924 176.300 -0.338 0.000 1.069 841 M CA 1.688 56.712 55.300 -0.459 0.000 1.102 841 M CB -0.853 31.316 32.600 -0.719 0.000 1.336 841 M HN 0.141 nan 8.290 nan 0.000 0.404 842 E N -0.332 119.732 120.200 -0.227 0.000 2.077 842 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 842 E C 2.191 178.697 176.600 -0.156 0.000 0.989 842 E CA 1.056 57.380 56.400 -0.126 0.000 0.800 842 E CB -0.187 29.466 29.700 -0.077 0.000 0.746 842 E HN 0.529 nan 8.360 nan 0.000 0.452 843 R N 0.266 120.648 120.500 -0.197 0.000 2.092 843 R HA -0.078 4.260 4.340 -0.003 0.000 0.231 843 R C 2.331 178.460 176.300 -0.285 0.000 1.119 843 R CA 0.734 56.711 56.100 -0.206 0.000 0.970 843 R CB -0.132 30.051 30.300 -0.195 0.000 0.864 843 R HN 0.121 nan 8.270 nan 0.000 0.440 844 L N 0.211 121.187 121.223 -0.411 0.000 2.141 844 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 844 L C 2.331 178.832 176.870 -0.615 0.000 1.094 844 L CA 1.327 55.776 54.840 -0.651 0.000 0.763 844 L CB -1.102 40.313 42.059 -1.073 0.000 0.908 844 L HN 0.333 nan 8.230 nan 0.000 0.437 845 C N -0.568 118.520 119.300 -0.354 0.000 2.410 845 C HA -0.149 4.309 4.460 -0.003 0.000 0.281 845 C C 2.894 177.633 174.990 -0.417 0.000 1.318 845 C CA 0.660 59.508 59.018 -0.283 0.000 1.776 845 C CB -0.729 27.018 27.740 0.012 0.000 1.942 845 C HN 0.463 nan 8.230 nan 0.000 0.508 846 R N -0.620 119.723 120.500 -0.262 0.000 2.146 846 R HA 0.150 4.488 4.340 -0.003 0.000 0.206 846 R C 2.186 178.370 176.300 -0.192 0.000 1.049 846 R CA 0.354 56.338 56.100 -0.193 0.000 1.029 846 R CB -0.297 29.930 30.300 -0.120 0.000 0.949 846 R HN 0.465 nan 8.270 nan 0.000 0.471 847 L N 0.803 121.894 121.223 -0.220 0.000 2.023 847 L HA -0.124 4.214 4.340 -0.003 0.000 0.205 847 L C 1.987 178.746 176.870 -0.185 0.000 1.073 847 L CA 1.216 55.941 54.840 -0.192 0.000 0.745 847 L CB -0.136 41.799 42.059 -0.208 0.000 0.900 847 L HN -0.038 nan 8.230 nan 0.000 0.435 848 V N 0.655 120.425 119.914 -0.240 0.000 2.287 848 V HA -0.178 3.941 4.120 -0.003 0.000 0.248 848 V C -0.182 175.850 176.094 -0.103 0.000 1.053 848 V CA 2.145 64.352 62.300 -0.156 0.000 1.027 848 V CB -1.968 29.791 31.823 -0.107 0.000 0.646 848 V HN 0.397 nan 8.190 nan 0.000 0.447 849 P HA -0.154 nan 4.420 nan 0.000 0.216 849 P C 1.641 178.903 177.300 -0.063 0.000 1.153 849 P CA 1.462 64.509 63.100 -0.089 0.000 0.848 849 P CB 0.085 31.724 31.700 -0.102 0.000 0.787 850 E N -0.101 120.056 120.200 -0.072 0.000 2.051 850 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 850 E C 1.830 178.410 176.600 -0.032 0.000 0.991 850 E CA 1.330 57.704 56.400 -0.044 0.000 0.799 850 E CB -1.249 28.419 29.700 -0.054 0.000 0.748 850 E HN -0.095 nan 8.360 nan 0.000 0.449 851 V N 0.595 120.480 119.914 -0.048 0.000 2.343 851 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 851 V C 2.476 178.568 176.094 -0.003 0.000 1.051 851 V CA 2.185 64.466 62.300 -0.032 0.000 1.036 851 V CB -0.502 31.292 31.823 -0.048 0.000 0.654 851 V HN 0.364 nan 8.190 nan 0.000 0.451 852 M N -0.725 118.861 119.600 -0.022 0.000 2.132 852 M HA -0.171 4.307 4.480 -0.003 0.000 0.263 852 M C 2.184 178.576 176.300 0.153 0.000 1.065 852 M CA 1.780 57.087 55.300 0.011 0.000 1.122 852 M CB -0.449 31.999 32.600 -0.254 0.000 1.365 852 M HN 0.340 nan 8.290 nan 0.000 0.411 853 E N -0.166 120.084 120.200 0.083 0.000 2.204 853 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 853 E C 1.633 178.276 176.600 0.071 0.000 0.989 853 E CA 0.698 57.168 56.400 0.117 0.000 0.824 853 E CB 0.102 29.839 29.700 0.061 0.000 0.756 853 E HN 0.437 nan 8.360 nan 0.000 0.477 854 Q N -0.637 119.187 119.800 0.040 0.000 2.280 854 Q HA 0.201 4.539 4.340 -0.003 0.000 0.201 854 Q C 1.602 177.607 176.000 0.009 0.000 0.890 854 Q CA 0.223 56.035 55.803 0.015 0.000 0.947 854 Q CB 0.756 29.495 28.738 0.001 0.000 1.081 854 Q HN 0.195 nan 8.270 nan 0.000 0.502 855 A N 0.970 123.809 122.820 0.031 0.000 1.917 855 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 855 A C 1.289 178.861 177.584 -0.020 0.000 1.182 855 A CA 1.801 53.849 52.037 0.017 0.000 0.633 855 A CB -0.133 18.900 19.000 0.055 0.000 0.819 855 A HN 0.238 nan 8.150 nan 0.000 0.448 856 V N -5.323 114.564 119.914 -0.044 0.000 3.114 856 V HA 0.711 4.829 4.120 -0.003 0.000 0.308 856 V C -0.713 175.326 176.094 -0.090 0.000 1.168 856 V CA -0.552 61.699 62.300 -0.081 0.000 1.015 856 V CB 1.687 33.432 31.823 -0.131 0.000 1.050 856 V HN 0.017 nan 8.190 nan 0.000 0.433 857 T N 4.262 118.759 114.554 -0.095 0.000 2.772 857 T HA 0.711 5.059 4.350 -0.003 0.000 0.288 857 T C -0.243 174.374 174.700 -0.139 0.000 0.994 857 T CA -0.194 61.857 62.100 -0.083 0.000 0.951 857 T CB 0.629 69.475 68.868 -0.037 0.000 0.933 857 T HN 0.631 nan 8.240 nan 0.000 0.447 858 L N 2.186 123.306 121.223 -0.172 0.000 2.347 858 L HA 0.565 4.903 4.340 -0.003 0.000 0.268 858 L C 1.704 178.601 176.870 0.046 0.000 1.019 858 L CA -1.203 53.479 54.840 -0.262 0.000 0.806 858 L CB 1.056 42.876 42.059 -0.397 0.000 1.339 858 L HN 0.502 nan 8.230 nan 0.000 0.463 859 R N -0.102 120.588 120.500 0.317 0.000 2.307 859 R HA 0.050 4.388 4.340 -0.003 0.000 0.199 859 R C -0.235 176.129 176.300 0.107 0.000 1.000 859 R CA 0.310 56.524 56.100 0.190 0.000 1.023 859 R CB -0.104 30.293 30.300 0.161 0.000 0.908 859 R HN 0.501 nan 8.270 nan 0.000 0.473 860 V N -2.721 117.238 119.914 0.075 0.000 3.040 860 V HA 0.580 4.698 4.120 -0.003 0.000 0.312 860 V C -2.841 173.252 176.094 -0.001 0.000 1.115 860 V CA -3.221 59.109 62.300 0.051 0.000 0.998 860 V CB 2.213 34.073 31.823 0.061 0.000 1.042 860 V HN -0.201 nan 8.190 nan 0.000 0.433 861 P HA 0.468 nan 4.420 nan 0.000 0.274 861 P C -0.894 176.386 177.300 -0.033 0.000 1.237 861 P CA -0.294 62.809 63.100 0.004 0.000 0.793 861 P CB 0.522 32.244 31.700 0.037 0.000 0.977 862 L N 1.574 122.789 121.223 -0.012 0.000 2.325 862 L HA 0.519 4.857 4.340 -0.003 0.000 0.278 862 L C 0.444 177.359 176.870 0.075 0.000 1.023 862 L CA -0.646 54.198 54.840 0.007 0.000 0.811 862 L CB 1.449 43.534 42.059 0.044 0.000 1.249 862 L HN 0.309 nan 8.230 nan 0.000 0.431 863 K N 2.165 122.629 120.400 0.107 0.000 2.397 863 K HA 0.667 4.985 4.320 -0.003 0.000 0.253 863 K C -1.787 174.886 176.600 0.122 0.000 0.932 863 K CA -0.549 55.799 56.287 0.103 0.000 0.795 863 K CB 2.261 34.811 32.500 0.083 0.000 1.159 863 K HN 0.328 nan 8.250 nan 0.000 0.424 864 V N 3.655 123.611 119.914 0.070 0.000 2.540 864 V HA 0.317 4.435 4.120 -0.003 0.000 0.302 864 V C -0.788 175.346 176.094 0.066 0.000 1.035 864 V CA -0.887 61.417 62.300 0.006 0.000 0.873 864 V CB 1.886 33.648 31.823 -0.102 0.000 0.992 864 V HN 0.841 nan 8.190 nan 0.000 0.428 865 D N 2.909 123.315 120.400 0.010 0.000 2.268 865 D HA 0.657 5.295 4.640 -0.003 0.000 0.249 865 D C -1.015 175.207 176.300 -0.130 0.000 1.008 865 D CA 0.121 54.056 54.000 -0.108 0.000 0.939 865 D CB 2.303 43.029 40.800 -0.123 0.000 1.170 865 D HN 0.590 nan 8.370 nan 0.000 0.468 866 Y N -2.269 117.735 120.300 -0.493 0.000 2.609 866 Y HA 0.611 5.159 4.550 -0.003 0.000 0.336 866 Y C -0.940 174.377 175.900 -0.970 0.000 1.129 866 Y CA -0.957 56.776 58.100 -0.612 0.000 1.040 866 Y CB 1.632 39.837 38.460 -0.425 0.000 1.310 866 Y HN 0.286 nan 8.280 nan 0.000 0.460 867 H N 0.640 119.535 119.070 -0.291 0.000 3.017 867 H HA 0.482 5.036 4.556 -0.003 0.000 0.346 867 H C -1.787 173.429 175.328 -0.186 0.000 1.286 867 H CA -0.932 54.968 56.048 -0.248 0.000 1.120 867 H CB 2.709 32.336 29.762 -0.224 0.000 1.860 867 H HN 0.884 nan 8.280 nan 0.000 0.542 868 Y N -1.463 118.857 120.300 0.033 0.000 2.609 868 Y HA 0.713 5.261 4.550 -0.003 0.000 0.336 868 Y C -0.475 175.486 175.900 0.103 0.000 1.129 868 Y CA -0.674 57.470 58.100 0.072 0.000 1.040 868 Y CB 1.582 40.158 38.460 0.194 0.000 1.310 868 Y HN 0.961 nan 8.280 nan 0.000 0.460 869 G N -0.021 108.979 108.800 0.332 0.000 2.430 869 G HA2 0.349 4.307 3.960 -0.003 0.000 0.300 869 G HA3 0.349 4.307 3.960 -0.003 0.000 0.300 869 G C -0.637 174.408 174.900 0.241 0.000 1.330 869 G CA -0.421 44.816 45.100 0.228 0.000 0.813 869 G HN 0.657 nan 8.290 nan 0.000 0.487 870 S N -0.770 115.047 115.700 0.196 0.000 2.447 870 S HA 0.164 4.633 4.470 -0.003 0.000 0.233 870 S C 1.221 175.938 174.600 0.195 0.000 1.006 870 S CA 1.638 59.947 58.200 0.182 0.000 0.957 870 S CB -0.289 62.998 63.200 0.146 0.000 0.773 870 S HN 1.338 nan 8.310 nan 0.000 0.507 871 T N -3.794 110.898 114.554 0.230 0.000 2.841 871 T HA 0.329 4.677 4.350 -0.003 0.000 0.296 871 T C -0.106 174.817 174.700 0.371 0.000 1.166 871 T CA -0.810 61.460 62.100 0.284 0.000 1.007 871 T CB 0.740 69.772 68.868 0.273 0.000 1.253 871 T HN 0.121 nan 8.240 nan 0.000 0.511 872 W N 0.494 121.913 121.300 0.199 0.000 2.374 872 W HA -0.073 4.585 4.660 -0.003 0.000 0.288 872 W C 1.851 178.446 176.519 0.126 0.000 1.218 872 W CA 0.869 58.302 57.345 0.145 0.000 1.245 872 W CB -1.088 28.453 29.460 0.136 0.000 1.126 872 W HN 0.898 nan 8.180 nan 0.000 0.545 873 Y N 1.598 122.006 120.300 0.179 0.000 2.165 873 Y HA -0.254 4.294 4.550 -0.003 0.000 0.286 873 Y C 2.097 178.001 175.900 0.006 0.000 1.155 873 Y CA 2.619 60.720 58.100 0.002 0.000 1.164 873 Y CB -0.608 37.860 38.460 0.013 0.000 0.978 873 Y HN -0.181 nan 8.280 nan 0.000 0.513 874 D N 0.326 120.814 120.400 0.147 0.000 2.312 874 D HA 0.000 4.638 4.640 -0.003 0.000 0.211 874 D C 1.048 177.329 176.300 -0.032 0.000 0.964 874 D CA 1.002 55.015 54.000 0.023 0.000 0.877 874 D CB -0.330 40.550 40.800 0.134 0.000 0.924 874 D HN 0.363 nan 8.370 nan 0.000 0.515 875 A N 1.633 124.492 122.820 0.065 0.000 3.004 875 A HA 0.112 4.430 4.320 -0.003 0.000 0.252 875 A C 0.644 178.200 177.584 -0.047 0.000 1.802 875 A CA -0.006 52.080 52.037 0.082 0.000 1.424 875 A CB -0.871 18.264 19.000 0.224 0.000 1.005 875 A HN 0.210 nan 8.150 nan 0.000 0.631 876 K N 0.000 120.250 120.400 -0.250 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.929 56.287 -0.596 0.000 0.838 876 K CB 0.000 32.204 32.500 -0.493 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543