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 1xc9_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.586 177.584 0.004 0.000 1.274 297 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 K N 0.271 120.675 120.400 0.007 0.000 2.494 298 K HA 0.461 4.778 4.320 -0.004 0.000 0.273 298 K C 0.076 176.700 176.600 0.040 0.000 0.970 298 K CA 1.144 57.445 56.287 0.025 0.000 0.963 298 K CB -0.234 32.273 32.500 0.012 0.000 0.913 298 K HN 0.844 nan 8.250 nan 0.000 0.502 299 M N 2.082 121.733 119.600 0.086 0.000 2.157 299 M HA 0.523 5.000 4.480 -0.004 0.000 0.354 299 M C 0.255 176.655 176.300 0.166 0.000 1.170 299 M CA -0.458 54.910 55.300 0.113 0.000 1.060 299 M CB 1.364 34.038 32.600 0.125 0.000 1.615 299 M HN 0.824 nan 8.290 nan 0.000 0.460 300 A N 5.100 127.969 122.820 0.081 0.000 2.425 300 A HA 0.658 4.975 4.320 -0.004 0.000 0.249 300 A C -0.819 176.833 177.584 0.114 0.000 1.084 300 A CA -0.156 51.886 52.037 0.008 0.000 0.781 300 A CB -0.114 18.862 19.000 -0.040 0.000 1.019 300 A HN 0.939 nan 8.150 nan 0.000 0.490 301 F N -1.499 118.391 119.950 -0.100 0.000 2.799 301 F HA 0.562 5.084 4.527 -0.007 0.000 0.316 301 F C -0.756 174.984 175.800 -0.099 0.000 1.155 301 F CA -0.770 57.144 58.000 -0.143 0.000 0.916 301 F CB 0.750 39.690 39.000 -0.100 0.000 1.294 301 F HN 0.329 nan 8.300 nan 0.000 0.447 302 T N 3.140 117.751 114.554 0.095 0.000 2.744 302 T HA 0.415 4.762 4.350 -0.004 0.000 0.291 302 T C -0.478 174.435 174.700 0.355 0.000 0.957 302 T CA -0.326 61.835 62.100 0.102 0.000 1.002 302 T CB 1.028 69.990 68.868 0.158 0.000 0.919 302 T HN 0.759 nan 8.240 nan 0.000 0.468 303 L N 4.102 125.459 121.223 0.224 0.000 2.389 303 L HA 0.530 4.867 4.340 -0.004 0.000 0.265 303 L C 0.652 177.668 176.870 0.242 0.000 1.167 303 L CA -0.562 54.504 54.840 0.376 0.000 1.045 303 L CB -0.408 41.798 42.059 0.245 0.000 1.351 303 L HN 0.722 nan 8.230 nan 0.000 0.419 304 A N 2.514 125.476 122.820 0.237 0.000 2.386 304 A HA 0.164 4.482 4.320 -0.004 0.000 0.248 304 A C 0.500 178.122 177.584 0.063 0.000 1.082 304 A CA -0.287 51.821 52.037 0.118 0.000 0.789 304 A CB 0.273 19.319 19.000 0.076 0.000 1.025 304 A HN 0.726 nan 8.150 nan 0.000 0.490 305 D N 0.209 120.624 120.400 0.024 0.000 2.417 305 D HA 0.142 4.779 4.640 -0.004 0.000 0.207 305 D C -0.122 176.156 176.300 -0.036 0.000 1.075 305 D CA 0.692 54.694 54.000 0.003 0.000 0.851 305 D CB 0.414 41.220 40.800 0.009 0.000 0.976 305 D HN 0.529 nan 8.370 nan 0.000 0.505 306 R N -0.417 120.051 120.500 -0.054 0.000 2.740 306 R HA 0.492 4.829 4.340 -0.004 0.000 0.273 306 R C -0.923 175.301 176.300 -0.128 0.000 0.998 306 R CA -0.747 55.303 56.100 -0.083 0.000 0.900 306 R CB 1.794 32.058 30.300 -0.059 0.000 1.223 306 R HN -0.284 nan 8.270 nan 0.000 0.466 307 V N 1.803 121.623 119.914 -0.156 0.000 2.530 307 V HA 0.417 4.535 4.120 -0.004 0.000 0.282 307 V C 0.374 176.362 176.094 -0.177 0.000 1.048 307 V CA -0.139 62.037 62.300 -0.206 0.000 0.997 307 V CB 1.087 32.800 31.823 -0.184 0.000 0.987 307 V HN 0.967 nan 8.190 nan 0.000 0.477 308 T N 0.582 114.989 114.554 -0.245 0.000 2.940 308 T HA 0.437 4.785 4.350 -0.004 0.000 0.288 308 T C 0.793 175.343 174.700 -0.251 0.000 1.045 308 T CA -0.476 61.494 62.100 -0.216 0.000 1.018 308 T CB 1.924 70.666 68.868 -0.209 0.000 1.151 308 T HN 0.505 nan 8.240 nan 0.000 0.529 309 E N 0.783 120.867 120.200 -0.194 0.000 2.085 309 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 309 E C 1.829 178.282 176.600 -0.244 0.000 0.994 309 E CA 2.109 58.400 56.400 -0.182 0.000 0.801 309 E CB -0.359 29.263 29.700 -0.130 0.000 0.743 309 E HN 0.896 nan 8.360 nan 0.000 0.453 310 E N -0.603 119.410 120.200 -0.313 0.000 2.516 310 E HA -0.126 4.222 4.350 -0.004 0.000 0.199 310 E C 1.605 178.014 176.600 -0.317 0.000 1.069 310 E CA 0.642 56.817 56.400 -0.375 0.000 0.876 310 E CB -0.216 29.226 29.700 -0.430 0.000 0.843 310 E HN 0.351 nan 8.360 nan 0.000 0.530 311 M N 0.537 119.807 119.600 -0.550 0.000 2.502 311 M HA 0.151 4.628 4.480 -0.004 0.000 0.243 311 M C 0.645 176.538 176.300 -0.679 0.000 1.130 311 M CA 0.489 55.344 55.300 -0.740 0.000 1.055 311 M CB 0.430 32.538 32.600 -0.819 0.000 1.457 311 M HN 0.120 nan 8.290 nan 0.000 0.488 312 L N 0.279 121.176 121.223 -0.545 0.000 3.096 312 L HA 0.473 4.811 4.340 -0.004 0.000 0.247 312 L C 0.527 177.329 176.870 -0.115 0.000 1.321 312 L CA -0.795 53.597 54.840 -0.747 0.000 1.044 312 L CB -0.380 41.404 42.059 -0.458 0.000 1.434 312 L HN 0.009 nan 8.230 nan 0.000 0.533 313 A N -0.460 122.389 122.820 0.048 0.000 2.346 313 A HA 0.126 4.443 4.320 -0.004 0.000 0.252 313 A C 0.752 178.563 177.584 0.379 0.000 1.089 313 A CA -0.172 52.012 52.037 0.245 0.000 0.797 313 A CB 0.355 19.489 19.000 0.222 0.000 1.047 313 A HN 0.393 nan 8.150 nan 0.000 0.494 314 D N -0.458 120.103 120.400 0.268 0.000 2.263 314 D HA -0.007 4.631 4.640 -0.004 0.000 0.208 314 D C 0.577 177.007 176.300 0.217 0.000 0.971 314 D CA 1.741 55.871 54.000 0.217 0.000 0.867 314 D CB 0.134 41.020 40.800 0.144 0.000 0.929 314 D HN 0.494 nan 8.370 nan 0.000 0.492 315 K N -0.631 119.935 120.400 0.277 0.000 2.523 315 K HA 0.668 4.985 4.320 -0.004 0.000 0.257 315 K C -1.909 174.955 176.600 0.439 0.000 0.932 315 K CA -0.759 55.719 56.287 0.318 0.000 0.812 315 K CB 2.071 34.740 32.500 0.281 0.000 1.326 315 K HN -0.063 nan 8.250 nan 0.000 0.433 316 A N 1.589 124.701 122.820 0.486 0.000 2.597 316 A HA 0.706 5.024 4.320 -0.004 0.000 0.292 316 A C -1.833 176.012 177.584 0.436 0.000 1.057 316 A CA -0.539 51.743 52.037 0.408 0.000 0.674 316 A CB 1.264 20.468 19.000 0.339 0.000 1.278 316 A HN 0.734 nan 8.150 nan 0.000 0.416 317 A N 0.393 123.423 122.820 0.349 0.000 2.301 317 A HA 0.671 4.988 4.320 -0.004 0.000 0.298 317 A C -0.655 177.069 177.584 0.233 0.000 1.185 317 A CA -0.240 51.998 52.037 0.334 0.000 0.830 317 A CB 0.354 19.561 19.000 0.345 0.000 1.112 317 A HN 1.967 nan 8.150 nan 0.000 0.508 318 L N 3.457 124.818 121.223 0.230 0.000 2.365 318 L HA 0.750 5.088 4.340 -0.004 0.000 0.273 318 L C -1.142 175.821 176.870 0.155 0.000 1.000 318 L CA -0.332 54.644 54.840 0.225 0.000 0.819 318 L CB 2.210 44.438 42.059 0.282 0.000 1.284 318 L HN 0.385 nan 8.230 nan 0.000 0.418 319 V N 5.557 125.549 119.914 0.131 0.000 2.483 319 V HA 0.510 4.627 4.120 -0.004 0.000 0.297 319 V C -0.739 175.409 176.094 0.090 0.000 1.027 319 V CA -0.570 61.785 62.300 0.091 0.000 0.855 319 V CB 1.896 33.751 31.823 0.052 0.000 0.995 319 V HN 0.518 nan 8.190 nan 0.000 0.424 320 V N 4.043 124.005 119.914 0.079 0.000 2.289 320 V HA 0.332 4.449 4.120 -0.004 0.000 0.272 320 V C 0.004 176.126 176.094 0.047 0.000 1.026 320 V CA -0.633 61.707 62.300 0.067 0.000 0.807 320 V CB 1.344 33.207 31.823 0.066 0.000 1.044 320 V HN 0.931 nan 8.190 nan 0.000 0.443 321 E N 3.528 123.762 120.200 0.056 0.000 2.265 321 E HA 0.341 4.688 4.350 -0.004 0.000 0.272 321 E C -0.770 175.845 176.600 0.026 0.000 1.067 321 E CA 0.134 56.571 56.400 0.061 0.000 0.900 321 E CB 1.088 30.858 29.700 0.116 0.000 1.017 321 E HN 0.426 nan 8.360 nan 0.000 0.431 322 V N 6.433 126.351 119.914 0.007 0.000 2.349 322 V HA 0.105 4.223 4.120 -0.004 0.000 0.284 322 V C 0.814 176.877 176.094 -0.052 0.000 1.014 322 V CA -0.554 61.739 62.300 -0.011 0.000 0.826 322 V CB 1.412 33.244 31.823 0.015 0.000 1.009 322 V HN 0.686 nan 8.190 nan 0.000 0.431 323 V N 2.274 122.105 119.914 -0.138 0.000 2.535 323 V HA 0.032 4.149 4.120 -0.004 0.000 0.246 323 V C 1.254 177.255 176.094 -0.155 0.000 1.045 323 V CA 0.888 63.025 62.300 -0.273 0.000 1.058 323 V CB -0.202 31.329 31.823 -0.488 0.000 0.689 323 V HN 0.793 nan 8.190 nan 0.000 0.461 324 E N 0.906 121.051 120.200 -0.093 0.000 2.465 324 E HA -0.031 4.316 4.350 -0.004 0.000 0.260 324 E C 1.195 177.779 176.600 -0.028 0.000 0.980 324 E CA 0.203 56.567 56.400 -0.061 0.000 0.927 324 E CB 0.722 30.387 29.700 -0.058 0.000 0.934 324 E HN 0.524 nan 8.360 nan 0.000 0.459 325 E N 1.935 122.117 120.200 -0.030 0.000 2.058 325 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 325 E C 0.734 177.301 176.600 -0.056 0.000 0.997 325 E CA 0.771 57.163 56.400 -0.014 0.000 0.801 325 E CB 0.071 29.760 29.700 -0.018 0.000 0.746 325 E HN 0.287 nan 8.360 nan 0.000 0.450 326 N N 0.505 119.141 118.700 -0.108 0.000 2.415 326 N HA -0.034 4.703 4.740 -0.004 0.000 0.246 326 N C -0.083 175.302 175.510 -0.209 0.000 1.078 326 N CA -0.070 52.845 53.050 -0.225 0.000 0.942 326 N CB 0.502 38.904 38.487 -0.141 0.000 1.140 326 N HN 0.102 nan 8.380 nan 0.000 0.501 327 Y N 1.443 121.663 120.300 -0.132 0.000 2.529 327 Y HA 0.227 4.775 4.550 -0.004 0.000 0.290 327 Y C 0.063 175.811 175.900 -0.254 0.000 1.177 327 Y CA -0.493 57.503 58.100 -0.173 0.000 1.305 327 Y CB -1.227 37.145 38.460 -0.146 0.000 1.047 327 Y HN 0.442 nan 8.280 nan 0.000 0.522 328 H N 2.277 121.252 119.070 -0.158 0.000 3.026 328 H HA 0.076 4.630 4.556 -0.004 0.000 0.289 328 H C 0.315 175.080 175.328 -0.939 0.000 1.022 328 H CA 0.958 56.746 56.048 -0.433 0.000 1.477 328 H CB 0.158 29.742 29.762 -0.297 0.000 1.510 328 H HN 0.212 nan 8.280 nan 0.000 0.535 329 D N 1.067 120.635 120.400 -1.386 0.000 2.837 329 D HA -0.198 4.440 4.640 -0.004 0.000 0.230 329 D C -0.390 175.691 176.300 -0.365 0.000 1.152 329 D CA 0.803 54.260 54.000 -0.905 0.000 0.736 329 D CB -0.818 39.288 40.800 -1.156 0.000 1.084 329 D HN 0.681 nan 8.370 nan 0.000 0.429 330 A N -0.155 122.527 122.820 -0.230 0.000 2.264 330 A HA 0.720 5.037 4.320 -0.004 0.000 0.304 330 A C -2.188 175.365 177.584 -0.051 0.000 1.100 330 A CA -1.040 50.929 52.037 -0.114 0.000 0.839 330 A CB 0.719 19.677 19.000 -0.070 0.000 1.121 330 A HN 0.106 nan 8.150 nan 0.000 0.496 331 P HA 0.379 nan 4.420 nan 0.000 0.275 331 P C -0.969 176.329 177.300 -0.004 0.000 1.228 331 P CA 0.053 63.144 63.100 -0.014 0.000 0.786 331 P CB 0.467 32.158 31.700 -0.015 0.000 0.927 332 I N 2.498 123.074 120.570 0.010 0.000 2.307 332 I HA 0.058 4.225 4.170 -0.004 0.000 0.289 332 I C 1.458 177.587 176.117 0.021 0.000 1.021 332 I CA -0.521 60.789 61.300 0.015 0.000 1.224 332 I CB 1.473 39.486 38.000 0.022 0.000 1.376 332 I HN 0.197 nan 8.210 nan 0.000 0.470 333 V N 3.058 122.992 119.914 0.033 0.000 3.306 333 V HA 0.479 4.596 4.120 -0.004 0.000 0.264 333 V C 0.725 176.888 176.094 0.116 0.000 1.149 333 V CA 0.676 63.017 62.300 0.069 0.000 1.143 333 V CB -0.602 31.267 31.823 0.076 0.000 0.767 333 V HN 0.841 nan 8.190 nan 0.000 0.476 334 G N -0.662 108.183 108.800 0.074 0.000 2.387 334 G HA2 0.568 4.526 3.960 -0.004 0.000 0.294 334 G HA3 0.568 4.526 3.960 -0.004 0.000 0.294 334 G C -1.744 173.105 174.900 -0.085 0.000 1.509 334 G CA -0.708 44.403 45.100 0.018 0.000 0.806 334 G HN 0.191 nan 8.290 nan 0.000 0.546 335 I N 0.342 120.707 120.570 -0.342 0.000 2.582 335 I HA 0.705 4.872 4.170 -0.004 0.000 0.292 335 I C 0.091 176.062 176.117 -0.243 0.000 1.066 335 I CA -1.015 60.157 61.300 -0.212 0.000 1.053 335 I CB 2.315 40.185 38.000 -0.216 0.000 1.241 335 I HN 0.846 nan 8.210 nan 0.000 0.421 336 A N 5.562 128.362 122.820 -0.033 0.000 2.393 336 A HA 0.889 5.207 4.320 -0.004 0.000 0.306 336 A C -1.359 176.267 177.584 0.069 0.000 1.050 336 A CA -0.531 51.517 52.037 0.018 0.000 0.724 336 A CB 1.852 20.871 19.000 0.033 0.000 1.248 336 A HN 0.394 nan 8.150 nan 0.000 0.424 337 V N 2.182 122.153 119.914 0.096 0.000 2.577 337 V HA 0.557 4.674 4.120 -0.004 0.000 0.303 337 V C -0.806 175.348 176.094 0.100 0.000 1.042 337 V CA -0.506 61.869 62.300 0.125 0.000 0.872 337 V CB 1.796 33.679 31.823 0.100 0.000 0.998 337 V HN 0.720 nan 8.190 nan 0.000 0.423 338 V N 6.280 126.163 119.914 -0.053 0.000 2.483 338 V HA 0.609 4.726 4.120 -0.004 0.000 0.297 338 V C -0.179 175.497 176.094 -0.696 0.000 1.027 338 V CA -0.458 61.652 62.300 -0.317 0.000 0.855 338 V CB 1.694 33.300 31.823 -0.361 0.000 0.995 338 V HN 1.100 nan 8.190 nan 0.000 0.424 339 N N 2.525 120.812 118.700 -0.688 0.000 3.316 339 N HA 0.297 5.034 4.740 -0.004 0.000 0.300 339 N C 0.670 175.857 175.510 -0.538 0.000 1.567 339 N CA -0.520 52.029 53.050 -0.834 0.000 0.821 339 N CB 1.541 39.895 38.487 -0.222 0.000 1.748 339 N HN 0.520 nan 8.380 nan 0.000 0.603 340 E N -0.135 119.913 120.200 -0.252 0.000 2.209 340 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 340 E C 0.596 177.072 176.600 -0.207 0.000 0.993 340 E CA 1.417 57.731 56.400 -0.144 0.000 0.819 340 E CB -0.484 29.110 29.700 -0.176 0.000 0.745 340 E HN 0.512 nan 8.360 nan 0.000 0.477 341 H N 0.584 119.693 119.070 0.064 0.000 2.551 341 H HA 0.323 4.876 4.556 -0.005 0.000 0.266 341 H C 1.227 176.585 175.328 0.050 0.000 0.964 341 H CA 0.926 57.038 56.048 0.107 0.000 1.180 341 H CB 0.992 30.866 29.762 0.186 0.000 1.408 341 H HN 0.393 nan 8.280 nan 0.000 0.563 342 G N 0.289 109.078 108.800 -0.018 0.000 2.339 342 G HA2 0.077 4.034 3.960 -0.004 0.000 0.275 342 G HA3 0.077 4.034 3.960 -0.004 0.000 0.275 342 G C -1.393 173.163 174.900 -0.574 0.000 1.323 342 G CA -1.142 43.766 45.100 -0.319 0.000 0.927 342 G HN 0.128 nan 8.290 nan 0.000 0.486 343 R N -0.531 119.502 120.500 -0.779 0.000 2.534 343 R HA 0.701 5.038 4.340 -0.004 0.000 0.301 343 R C -1.486 174.369 176.300 -0.741 0.000 0.961 343 R CA -0.474 55.297 56.100 -0.550 0.000 0.871 343 R CB 1.586 31.768 30.300 -0.197 0.000 1.170 343 R HN 0.325 nan 8.270 nan 0.000 0.446 344 F N 1.775 121.749 119.950 0.040 0.000 2.588 344 F HA 0.481 5.008 4.527 0.001 0.000 0.310 344 F C -0.599 175.247 175.800 0.076 0.000 1.082 344 F CA -1.123 56.931 58.000 0.089 0.000 0.929 344 F CB 1.568 40.562 39.000 -0.009 0.000 1.254 344 F HN 0.347 nan 8.300 nan 0.000 0.455 345 F N 3.640 123.706 119.950 0.192 0.000 2.507 345 F HA 0.817 5.341 4.527 -0.004 0.000 0.325 345 F C -1.787 174.041 175.800 0.047 0.000 1.116 345 F CA -0.885 57.141 58.000 0.043 0.000 0.930 345 F CB 1.044 40.047 39.000 0.004 0.000 1.146 345 F HN 0.330 nan 8.300 nan 0.000 0.447 346 L N 6.203 126.896 121.223 -0.884 0.000 2.386 346 L HA 0.572 4.910 4.340 -0.004 0.000 0.271 346 L C -0.398 175.952 176.870 -0.868 0.000 0.993 346 L CA -1.068 53.367 54.840 -0.676 0.000 0.819 346 L CB 2.240 43.960 42.059 -0.565 0.000 1.294 346 L HN 0.571 nan 8.230 nan 0.000 0.414 347 R N 3.193 123.428 120.500 -0.442 0.000 2.438 347 R HA 0.158 4.495 4.340 -0.004 0.000 0.287 347 R C -1.497 174.663 176.300 -0.233 0.000 1.077 347 R CA -1.482 54.472 56.100 -0.243 0.000 1.034 347 R CB 0.843 31.120 30.300 -0.038 0.000 0.993 347 R HN 0.395 nan 8.270 nan 0.000 0.459 348 P HA -0.201 nan 4.420 nan 0.000 0.216 348 P C 0.146 177.399 177.300 -0.077 0.000 1.150 348 P CA 1.475 64.507 63.100 -0.113 0.000 0.837 348 P CB 0.362 32.033 31.700 -0.048 0.000 0.786 349 E N 0.300 120.469 120.200 -0.051 0.000 2.049 349 E HA -0.183 4.165 4.350 -0.004 0.000 0.198 349 E C 2.321 178.893 176.600 -0.047 0.000 1.007 349 E CA 2.463 58.844 56.400 -0.030 0.000 0.809 349 E CB -1.640 28.051 29.700 -0.015 0.000 0.749 349 E HN 0.449 nan 8.360 nan 0.000 0.450 350 T N -1.181 113.326 114.554 -0.079 0.000 2.770 350 T HA 0.049 4.396 4.350 -0.004 0.000 0.263 350 T C 2.103 176.721 174.700 -0.138 0.000 1.039 350 T CA 1.116 63.160 62.100 -0.093 0.000 1.142 350 T CB -0.438 68.369 68.868 -0.102 0.000 0.868 350 T HN 0.174 nan 8.240 nan 0.000 0.435 351 A N 1.907 124.580 122.820 -0.246 0.000 1.877 351 A HA 0.215 4.533 4.320 -0.004 0.000 0.216 351 A C 2.428 179.950 177.584 -0.102 0.000 1.186 351 A CA 1.382 53.166 52.037 -0.422 0.000 0.620 351 A CB -0.996 17.499 19.000 -0.841 0.000 0.822 351 A HN 0.563 nan 8.150 nan 0.000 0.443 352 L N -1.020 120.196 121.223 -0.011 0.000 2.622 352 L HA -0.041 4.297 4.340 -0.004 0.000 0.233 352 L C 2.287 179.207 176.870 0.084 0.000 1.156 352 L CA 0.599 55.506 54.840 0.112 0.000 0.866 352 L CB -0.291 41.814 42.059 0.077 0.000 0.980 352 L HN 0.477 nan 8.230 nan 0.000 0.448 353 A N -2.031 120.814 122.820 0.042 0.000 2.343 353 A HA 0.019 4.336 4.320 -0.004 0.000 0.223 353 A C 0.638 178.246 177.584 0.040 0.000 1.214 353 A CA -0.231 51.827 52.037 0.035 0.000 0.900 353 A CB 0.088 19.095 19.000 0.011 0.000 0.942 353 A HN 0.192 nan 8.150 nan 0.000 0.507 354 D N 0.715 121.148 120.400 0.056 0.000 2.325 354 D HA 0.210 4.847 4.640 -0.004 0.000 0.251 354 D C -1.805 174.559 176.300 0.106 0.000 1.196 354 D CA -1.584 52.454 54.000 0.063 0.000 0.866 354 D CB 1.442 42.268 40.800 0.044 0.000 1.101 354 D HN -0.019 nan 8.370 nan 0.000 0.476 355 P HA -0.179 nan 4.420 nan 0.000 0.216 355 P C 1.004 178.350 177.300 0.076 0.000 1.153 355 P CA 1.311 64.448 63.100 0.061 0.000 0.858 355 P CB 0.427 32.149 31.700 0.037 0.000 0.789 356 Q N -2.025 117.824 119.800 0.082 0.000 2.079 356 Q HA -0.104 4.234 4.340 -0.004 0.000 0.200 356 Q C 1.945 178.036 176.000 0.151 0.000 0.974 356 Q CA 1.280 57.137 55.803 0.089 0.000 0.840 356 Q CB -1.316 27.454 28.738 0.053 0.000 0.898 356 Q HN 0.225 nan 8.270 nan 0.000 0.430 357 F N 0.062 120.026 119.950 0.023 0.000 2.102 357 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 357 F C 1.905 177.802 175.800 0.161 0.000 1.105 357 F CA 0.941 58.981 58.000 0.067 0.000 1.239 357 F CB -0.349 38.646 39.000 -0.009 0.000 0.991 357 F HN -0.139 nan 8.300 nan 0.000 0.474 358 V N 0.502 120.505 119.914 0.148 0.000 2.332 358 V HA -0.348 3.769 4.120 -0.004 0.000 0.248 358 V C 2.713 178.794 176.094 -0.022 0.000 1.055 358 V CA 1.852 64.174 62.300 0.037 0.000 1.038 358 V CB -1.620 30.246 31.823 0.072 0.000 0.651 358 V HN 0.485 nan 8.190 nan 0.000 0.450 359 A N -1.021 121.814 122.820 0.024 0.000 1.902 359 A HA -0.287 4.031 4.320 -0.004 0.000 0.217 359 A C 1.954 179.537 177.584 -0.001 0.000 1.181 359 A CA 1.972 54.016 52.037 0.010 0.000 0.623 359 A CB -0.921 18.102 19.000 0.039 0.000 0.818 359 A HN 0.741 nan 8.150 nan 0.000 0.443 360 W N 0.722 121.915 121.300 -0.179 0.000 2.358 360 W HA -0.168 4.490 4.660 -0.004 0.000 0.303 360 W C 1.757 178.117 176.519 -0.266 0.000 1.208 360 W CA 1.923 59.141 57.345 -0.213 0.000 1.274 360 W CB -0.369 28.935 29.460 -0.259 0.000 1.138 360 W HN 0.258 nan 8.180 nan 0.000 0.515 361 L N 0.169 121.205 121.223 -0.311 0.000 2.042 361 L HA -0.133 4.204 4.340 -0.004 0.000 0.210 361 L C 2.520 179.166 176.870 -0.373 0.000 1.076 361 L CA 1.621 56.187 54.840 -0.456 0.000 0.749 361 L CB -1.434 40.436 42.059 -0.315 0.000 0.893 361 L HN 0.242 nan 8.230 nan 0.000 0.432 362 G N -1.853 106.801 108.800 -0.244 0.000 2.985 362 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.209 362 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.209 362 G C 0.248 175.037 174.900 -0.186 0.000 1.165 362 G CA -0.192 44.795 45.100 -0.188 0.000 0.776 362 G HN 0.157 nan 8.290 nan 0.000 0.541 363 D N 0.816 121.077 120.400 -0.232 0.000 2.352 363 D HA 0.117 4.755 4.640 -0.004 0.000 0.245 363 D C 1.136 177.303 176.300 -0.222 0.000 1.224 363 D CA -0.315 53.570 54.000 -0.191 0.000 0.879 363 D CB 0.736 41.436 40.800 -0.167 0.000 1.057 363 D HN -0.001 nan 8.370 nan 0.000 0.491 364 E N 1.586 121.693 120.200 -0.155 0.000 2.333 364 E HA -0.124 4.224 4.350 -0.004 0.000 0.198 364 E C 1.566 178.094 176.600 -0.120 0.000 1.007 364 E CA 0.878 57.194 56.400 -0.139 0.000 0.845 364 E CB 0.169 29.810 29.700 -0.097 0.000 0.766 364 E HN 0.646 nan 8.360 nan 0.000 0.507 365 T N -1.538 112.954 114.554 -0.103 0.000 3.088 365 T HA 0.035 4.382 4.350 -0.004 0.000 0.259 365 T C 0.877 175.532 174.700 -0.074 0.000 1.122 365 T CA 0.083 62.143 62.100 -0.067 0.000 1.095 365 T CB 0.217 69.064 68.868 -0.036 0.000 0.930 365 T HN -0.217 nan 8.240 nan 0.000 0.508 366 K N 2.866 123.171 120.400 -0.157 0.000 2.250 366 K HA 0.318 4.635 4.320 -0.004 0.000 0.280 366 K C -0.278 176.173 176.600 -0.247 0.000 1.098 366 K CA -0.297 55.872 56.287 -0.197 0.000 0.916 366 K CB 0.963 33.179 32.500 -0.473 0.000 1.209 366 K HN 0.216 nan 8.250 nan 0.000 0.461 367 K N 2.682 123.032 120.400 -0.084 0.000 2.249 367 K HA 0.233 4.551 4.320 -0.004 0.000 0.280 367 K C -0.046 176.550 176.600 -0.007 0.000 1.033 367 K CA -0.479 55.778 56.287 -0.052 0.000 0.946 367 K CB 0.725 33.234 32.500 0.016 0.000 1.005 367 K HN 0.257 nan 8.250 nan 0.000 0.469 368 K N 0.565 120.945 120.400 -0.033 0.000 2.316 368 K HA 0.389 4.707 4.320 -0.004 0.000 0.251 368 K C -0.735 175.935 176.600 0.118 0.000 0.934 368 K CA -0.453 55.861 56.287 0.045 0.000 0.802 368 K CB 1.973 34.429 32.500 -0.073 0.000 1.171 368 K HN 0.316 nan 8.250 nan 0.000 0.426 369 S N 2.616 118.444 115.700 0.213 0.000 2.449 369 S HA 0.645 5.113 4.470 -0.004 0.000 0.310 369 S C -0.671 174.065 174.600 0.227 0.000 1.096 369 S CA -0.793 57.579 58.200 0.287 0.000 1.095 369 S CB 0.494 63.909 63.200 0.358 0.000 1.007 369 S HN 0.465 nan 8.310 nan 0.000 0.474 370 M N 1.833 121.519 119.600 0.143 0.000 2.948 370 M HA 0.581 5.059 4.480 -0.004 0.000 0.278 370 M C -1.698 174.634 176.300 0.052 0.000 1.293 370 M CA -0.732 54.626 55.300 0.096 0.000 0.777 370 M CB 1.619 34.240 32.600 0.034 0.000 1.713 370 M HN 0.593 nan 8.290 nan 0.000 0.444 371 F N 1.801 121.707 119.950 -0.074 0.000 2.496 371 F HA 0.375 4.900 4.527 -0.003 0.000 0.341 371 F C -0.502 175.242 175.800 -0.093 0.000 1.134 371 F CA -0.276 57.660 58.000 -0.107 0.000 0.968 371 F CB 0.779 39.733 39.000 -0.077 0.000 1.205 371 F HN 0.685 nan 8.300 nan 0.000 0.436 372 D N 3.412 123.520 120.400 -0.487 0.000 2.872 372 D HA -0.210 4.428 4.640 -0.004 0.000 0.248 372 D C 0.965 177.153 176.300 -0.185 0.000 1.104 372 D CA 1.002 54.810 54.000 -0.321 0.000 0.784 372 D CB -0.748 39.954 40.800 -0.163 0.000 1.036 372 D HN 0.629 nan 8.370 nan 0.000 0.426 373 S N 0.670 116.255 115.700 -0.191 0.000 2.419 373 S HA -0.226 4.241 4.470 -0.004 0.000 0.233 373 S C 1.860 176.351 174.600 -0.182 0.000 1.016 373 S CA 1.416 59.525 58.200 -0.152 0.000 0.974 373 S CB 0.026 63.143 63.200 -0.138 0.000 0.786 373 S HN 0.548 nan 8.310 nan 0.000 0.492 374 K N 1.798 122.078 120.400 -0.199 0.000 2.097 374 K HA -0.101 4.216 4.320 -0.004 0.000 0.206 374 K C 2.508 178.846 176.600 -0.437 0.000 1.049 374 K CA 1.208 57.364 56.287 -0.218 0.000 0.933 374 K CB -0.252 32.172 32.500 -0.128 0.000 0.717 374 K HN 0.463 nan 8.250 nan 0.000 0.442 375 R N 0.196 120.365 120.500 -0.553 0.000 2.080 375 R HA -0.161 4.176 4.340 -0.004 0.000 0.236 375 R C 2.122 178.074 176.300 -0.579 0.000 1.137 375 R CA 1.700 57.225 56.100 -0.959 0.000 0.943 375 R CB -0.462 29.568 30.300 -0.450 0.000 0.846 375 R HN 0.285 nan 8.270 nan 0.000 0.431 376 A N 0.666 123.312 122.820 -0.290 0.000 1.898 376 A HA -0.048 4.269 4.320 -0.004 0.000 0.216 376 A C 2.404 179.893 177.584 -0.159 0.000 1.181 376 A CA 1.587 53.527 52.037 -0.162 0.000 0.620 376 A CB -0.827 18.122 19.000 -0.085 0.000 0.819 376 A HN 0.583 nan 8.150 nan 0.000 0.442 377 A N -0.510 122.198 122.820 -0.186 0.000 1.883 377 A HA -0.038 4.279 4.320 -0.004 0.000 0.217 377 A C 2.237 179.724 177.584 -0.162 0.000 1.186 377 A CA 1.936 53.875 52.037 -0.162 0.000 0.624 377 A CB -0.969 17.939 19.000 -0.153 0.000 0.822 377 A HN 0.407 nan 8.150 nan 0.000 0.444 378 V N -0.244 119.570 119.914 -0.166 0.000 2.358 378 V HA -0.203 3.914 4.120 -0.004 0.000 0.246 378 V C 3.041 179.225 176.094 0.151 0.000 1.047 378 V CA 1.815 64.110 62.300 -0.009 0.000 1.035 378 V CB -1.216 30.679 31.823 0.119 0.000 0.658 378 V HN 0.615 nan 8.190 nan 0.000 0.452 379 A N -0.281 122.569 122.820 0.049 0.000 1.933 379 A HA -0.150 4.167 4.320 -0.004 0.000 0.218 379 A C 2.208 179.857 177.584 0.109 0.000 1.175 379 A CA 1.736 53.846 52.037 0.122 0.000 0.628 379 A CB -0.484 18.528 19.000 0.020 0.000 0.814 379 A HN 0.515 nan 8.150 nan 0.000 0.444 380 L N -1.047 120.180 121.223 0.006 0.000 2.109 380 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 380 L C 2.516 179.333 176.870 -0.087 0.000 1.086 380 L CA 1.313 56.140 54.840 -0.021 0.000 0.760 380 L CB -0.357 41.670 42.059 -0.053 0.000 0.910 380 L HN 0.320 nan 8.230 nan 0.000 0.437 381 K N -0.573 119.683 120.400 -0.241 0.000 2.063 381 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 381 K C 1.872 178.161 176.600 -0.518 0.000 1.048 381 K CA 1.777 57.691 56.287 -0.623 0.000 0.928 381 K CB -0.258 31.471 32.500 -1.284 0.000 0.713 381 K HN 0.266 nan 8.250 nan 0.000 0.442 382 W N 1.264 122.438 121.300 -0.209 0.000 2.525 382 W HA -0.087 4.570 4.660 -0.005 0.000 0.259 382 W C 1.367 177.924 176.519 0.063 0.000 1.253 382 W CA 0.740 58.157 57.345 0.121 0.000 1.262 382 W CB 0.214 29.775 29.460 0.168 0.000 1.122 382 W HN -0.043 nan 8.180 nan 0.000 0.607 383 K N -0.423 120.089 120.400 0.186 0.000 2.372 383 K HA 0.253 4.570 4.320 -0.004 0.000 0.200 383 K C 1.176 177.811 176.600 0.058 0.000 1.022 383 K CA 0.487 56.847 56.287 0.122 0.000 1.125 383 K CB 0.469 33.025 32.500 0.094 0.000 0.855 383 K HN 0.010 nan 8.250 nan 0.000 0.524 384 G N 2.092 110.900 108.800 0.014 0.000 2.221 384 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.265 384 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.265 384 G C -0.086 174.792 174.900 -0.036 0.000 1.041 384 G CA 0.041 45.132 45.100 -0.016 0.000 0.807 384 G HN 0.280 nan 8.290 nan 0.000 0.502 385 I N -0.015 120.519 120.570 -0.061 0.000 2.436 385 I HA 0.380 4.547 4.170 -0.004 0.000 0.289 385 I C 0.214 176.268 176.117 -0.104 0.000 1.010 385 I CA -0.814 60.453 61.300 -0.057 0.000 1.098 385 I CB 1.961 39.951 38.000 -0.016 0.000 1.266 385 I HN 0.207 nan 8.210 nan 0.000 0.434 386 E N 6.033 126.171 120.200 -0.104 0.000 2.249 386 E HA 0.393 4.741 4.350 -0.004 0.000 0.280 386 E C -1.539 174.979 176.600 -0.138 0.000 1.016 386 E CA -0.805 55.518 56.400 -0.128 0.000 0.830 386 E CB 1.699 31.332 29.700 -0.112 0.000 1.081 386 E HN 0.398 nan 8.360 nan 0.000 0.395 387 L N 5.796 126.929 121.223 -0.150 0.000 2.305 387 L HA 0.438 4.775 4.340 -0.004 0.000 0.284 387 L C -1.530 175.237 176.870 -0.171 0.000 1.013 387 L CA -0.242 54.496 54.840 -0.169 0.000 0.819 387 L CB 0.753 42.722 42.059 -0.151 0.000 1.227 387 L HN 0.674 nan 8.230 nan 0.000 0.417 388 C N 2.302 121.478 119.300 -0.207 0.000 3.044 388 C HA 0.845 5.303 4.460 -0.004 0.000 0.315 388 C C 1.103 175.959 174.990 -0.224 0.000 1.320 388 C CA -0.067 58.840 59.018 -0.185 0.000 1.582 388 C CB 1.369 29.010 27.740 -0.164 0.000 2.039 388 C HN 1.113 nan 8.230 nan 0.000 0.466 389 G N 0.342 109.038 108.800 -0.173 0.000 2.136 389 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.242 389 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.242 389 G C -0.139 174.680 174.900 -0.135 0.000 0.989 389 G CA 0.260 45.259 45.100 -0.168 0.000 0.682 389 G HN 0.872 nan 8.290 nan 0.000 0.522 390 V N 2.100 121.945 119.914 -0.115 0.000 2.397 390 V HA 0.373 4.490 4.120 -0.004 0.000 0.262 390 V C 1.585 177.660 176.094 -0.033 0.000 1.047 390 V CA 0.992 63.247 62.300 -0.075 0.000 1.003 390 V CB 0.990 32.760 31.823 -0.088 0.000 1.037 390 V HN 0.808 nan 8.190 nan 0.000 0.480 391 S N 4.057 119.768 115.700 0.018 0.000 2.535 391 S HA 0.254 4.721 4.470 -0.004 0.000 0.214 391 S C -0.082 174.611 174.600 0.154 0.000 0.980 391 S CA -0.107 58.127 58.200 0.057 0.000 0.907 391 S CB 0.097 63.328 63.200 0.052 0.000 0.790 391 S HN 0.551 nan 8.310 nan 0.000 0.510 392 F N 1.711 121.642 119.950 -0.032 0.000 2.605 392 F HA 0.513 5.038 4.527 -0.004 0.000 0.320 392 F C -2.078 173.695 175.800 -0.045 0.000 1.159 392 F CA -1.041 56.940 58.000 -0.031 0.000 0.999 392 F CB 1.713 40.699 39.000 -0.023 0.000 1.258 392 F HN -0.036 nan 8.300 nan 0.000 0.464 393 D N 6.281 126.190 120.400 -0.818 0.000 2.462 393 D HA 0.154 4.792 4.640 -0.004 0.000 0.245 393 D C 0.641 176.340 176.300 -1.002 0.000 1.122 393 D CA -0.288 53.299 54.000 -0.688 0.000 0.864 393 D CB 1.733 42.283 40.800 -0.416 0.000 1.098 393 D HN 0.691 nan 8.370 nan 0.000 0.541 394 L N 5.150 125.852 121.223 -0.869 0.000 2.127 394 L HA -0.117 4.220 4.340 -0.004 0.000 0.211 394 L C 1.865 178.461 176.870 -0.456 0.000 1.089 394 L CA 1.494 55.967 54.840 -0.612 0.000 0.757 394 L CB -0.549 41.448 42.059 -0.103 0.000 0.899 394 L HN 0.529 nan 8.230 nan 0.000 0.434 395 L N -0.950 119.828 121.223 -0.742 0.000 2.017 395 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 395 L C 2.259 178.938 176.870 -0.319 0.000 1.073 395 L CA 1.878 56.242 54.840 -0.793 0.000 0.745 395 L CB -0.611 40.687 42.059 -1.268 0.000 0.894 395 L HN 0.275 nan 8.230 nan 0.000 0.432 396 L N -0.573 120.461 121.223 -0.315 0.000 2.093 396 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 396 L C 2.692 179.562 176.870 -0.000 0.000 1.085 396 L CA 1.033 55.808 54.840 -0.108 0.000 0.755 396 L CB -1.038 40.932 42.059 -0.149 0.000 0.904 396 L HN 0.398 nan 8.230 nan 0.000 0.435 397 A N 0.299 123.052 122.820 -0.111 0.000 1.877 397 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 397 A C 2.558 180.299 177.584 0.262 0.000 1.186 397 A CA 1.767 53.851 52.037 0.077 0.000 0.620 397 A CB -0.699 18.345 19.000 0.074 0.000 0.822 397 A HN 0.383 nan 8.150 nan 0.000 0.443 398 A N -1.537 121.430 122.820 0.245 0.000 1.902 398 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 398 A C 2.143 179.895 177.584 0.280 0.000 1.181 398 A CA 1.702 53.979 52.037 0.400 0.000 0.623 398 A CB -0.836 18.373 19.000 0.349 0.000 0.818 398 A HN 0.749 nan 8.150 nan 0.000 0.443 399 Y N 0.650 120.999 120.300 0.082 0.000 2.165 399 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 399 Y C 1.901 177.842 175.900 0.069 0.000 1.155 399 Y CA 1.827 59.963 58.100 0.060 0.000 1.164 399 Y CB -0.366 38.097 38.460 0.005 0.000 0.978 399 Y HN 0.219 nan 8.280 nan 0.000 0.513 400 L N -0.709 120.503 121.223 -0.019 0.000 2.093 400 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 400 L C 2.480 179.312 176.870 -0.063 0.000 1.085 400 L CA 1.016 55.783 54.840 -0.122 0.000 0.755 400 L CB -0.586 41.472 42.059 -0.000 0.000 0.904 400 L HN 0.279 nan 8.230 nan 0.000 0.435 401 L N -0.843 120.408 121.223 0.046 0.000 2.083 401 L HA -0.108 4.229 4.340 -0.004 0.000 0.209 401 L C 0.284 177.222 176.870 0.114 0.000 1.083 401 L CA 0.975 55.854 54.840 0.065 0.000 0.752 401 L CB -0.044 42.058 42.059 0.072 0.000 0.899 401 L HN 0.268 nan 8.230 nan 0.000 0.433 402 D N -1.918 118.538 120.400 0.094 0.000 2.362 402 D HA 0.086 4.724 4.640 -0.004 0.000 0.228 402 D C -2.006 174.346 176.300 0.087 0.000 1.326 402 D CA -1.067 53.016 54.000 0.139 0.000 0.927 402 D CB 1.072 41.951 40.800 0.132 0.000 1.501 402 D HN -0.203 nan 8.370 nan 0.000 0.519 403 P HA -0.084 nan 4.420 nan 0.000 0.221 403 P C 1.068 178.454 177.300 0.145 0.000 1.145 403 P CA 0.573 63.683 63.100 0.016 0.000 0.795 403 P CB 0.332 31.915 31.700 -0.196 0.000 0.775 404 A N -0.223 122.675 122.820 0.130 0.000 2.119 404 A HA -0.104 4.213 4.320 -0.004 0.000 0.216 404 A C 2.282 179.941 177.584 0.125 0.000 1.152 404 A CA 0.788 52.905 52.037 0.133 0.000 0.708 404 A CB -0.844 18.236 19.000 0.134 0.000 0.805 404 A HN 0.057 nan 8.150 nan 0.000 0.460 405 Q N -0.811 119.066 119.800 0.128 0.000 2.291 405 Q HA -0.054 4.284 4.340 -0.004 0.000 0.206 405 Q C 1.316 177.396 176.000 0.135 0.000 0.976 405 Q CA 0.938 56.813 55.803 0.121 0.000 0.875 405 Q CB -0.485 28.330 28.738 0.128 0.000 0.927 405 Q HN 0.941 nan 8.270 nan 0.000 0.450 406 G N 1.045 109.940 108.800 0.159 0.000 2.273 406 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.280 406 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.280 406 G C 0.113 175.111 174.900 0.163 0.000 1.047 406 G CA 0.308 45.501 45.100 0.156 0.000 0.869 406 G HN 0.212 nan 8.290 nan 0.000 0.502 407 V N 1.270 121.302 119.914 0.197 0.000 2.493 407 V HA 0.241 4.359 4.120 -0.004 0.000 0.292 407 V C 1.232 177.478 176.094 0.252 0.000 1.016 407 V CA 1.096 63.532 62.300 0.227 0.000 1.097 407 V CB 1.032 33.020 31.823 0.275 0.000 0.947 407 V HN 0.654 nan 8.190 nan 0.000 0.479 408 D N 1.875 122.425 120.400 0.250 0.000 2.520 408 D HA 0.132 4.769 4.640 -0.004 0.000 0.223 408 D C 0.023 176.503 176.300 0.301 0.000 1.186 408 D CA -0.065 54.095 54.000 0.267 0.000 0.821 408 D CB 0.620 41.519 40.800 0.165 0.000 1.072 408 D HN 0.658 nan 8.370 nan 0.000 0.518 409 D N -1.235 119.253 120.400 0.148 0.000 2.615 409 D HA 0.105 4.743 4.640 -0.004 0.000 0.267 409 D C 0.957 176.842 176.300 -0.692 0.000 1.236 409 D CA -0.847 52.965 54.000 -0.314 0.000 0.839 409 D CB 1.442 42.176 40.800 -0.110 0.000 1.380 409 D HN -0.247 nan 8.370 nan 0.000 0.433 410 V N 0.646 119.938 119.914 -1.037 0.000 2.332 410 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 410 V C 2.610 178.568 176.094 -0.226 0.000 1.055 410 V CA 2.839 64.722 62.300 -0.696 0.000 1.038 410 V CB -1.159 30.355 31.823 -0.515 0.000 0.651 410 V HN 0.796 nan 8.190 nan 0.000 0.450 411 A N -0.044 122.703 122.820 -0.122 0.000 1.908 411 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 411 A C 2.419 180.036 177.584 0.055 0.000 1.181 411 A CA 2.268 54.313 52.037 0.014 0.000 0.627 411 A CB -0.774 18.250 19.000 0.040 0.000 0.818 411 A HN 0.601 nan 8.150 nan 0.000 0.445 412 A N -0.383 122.464 122.820 0.044 0.000 1.930 412 A HA 0.212 4.529 4.320 -0.004 0.000 0.217 412 A C 2.477 180.155 177.584 0.157 0.000 1.175 412 A CA 1.952 54.049 52.037 0.101 0.000 0.627 412 A CB -0.889 18.178 19.000 0.111 0.000 0.815 412 A HN 1.021 nan 8.150 nan 0.000 0.443 413 A N -0.159 122.761 122.820 0.166 0.000 1.898 413 A HA 0.236 4.554 4.320 -0.004 0.000 0.216 413 A C 2.481 180.255 177.584 0.317 0.000 1.181 413 A CA 1.823 54.019 52.037 0.264 0.000 0.620 413 A CB -0.952 18.163 19.000 0.193 0.000 0.819 413 A HN 1.006 nan 8.150 nan 0.000 0.442 414 A N -0.230 122.697 122.820 0.179 0.000 1.933 414 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 414 A C 2.097 179.841 177.584 0.266 0.000 1.175 414 A CA 1.908 54.072 52.037 0.211 0.000 0.628 414 A CB -0.445 18.644 19.000 0.147 0.000 0.814 414 A HN 0.526 nan 8.150 nan 0.000 0.444 415 K N -0.776 119.748 120.400 0.206 0.000 2.209 415 K HA -0.078 4.239 4.320 -0.004 0.000 0.204 415 K C 1.848 178.534 176.600 0.144 0.000 1.048 415 K CA 1.392 57.776 56.287 0.162 0.000 0.940 415 K CB -0.245 32.327 32.500 0.120 0.000 0.729 415 K HN 0.543 nan 8.250 nan 0.000 0.451 416 M N -0.103 119.603 119.600 0.176 0.000 2.358 416 M HA -0.128 4.349 4.480 -0.004 0.000 0.264 416 M C 0.904 177.232 176.300 0.047 0.000 1.064 416 M CA 1.366 56.730 55.300 0.107 0.000 1.093 416 M CB 0.243 32.925 32.600 0.138 0.000 1.401 416 M HN -0.152 nan 8.290 nan 0.000 0.440 417 K N 0.012 120.486 120.400 0.124 0.000 2.618 417 K HA 0.134 4.451 4.320 -0.004 0.000 0.207 417 K C -0.300 176.381 176.600 0.136 0.000 1.058 417 K CA 0.045 56.387 56.287 0.092 0.000 1.086 417 K CB 0.393 32.971 32.500 0.131 0.000 0.827 417 K HN 0.033 nan 8.250 nan 0.000 0.481 418 Q N -1.228 118.645 119.800 0.122 0.000 2.481 418 Q HA -0.285 4.053 4.340 -0.004 0.000 0.272 418 Q C -0.965 175.118 176.000 0.139 0.000 1.157 418 Q CA 0.842 56.707 55.803 0.102 0.000 0.935 418 Q CB -2.652 26.120 28.738 0.058 0.000 1.338 418 Q HN 0.471 nan 8.270 nan 0.000 0.494 419 Y N 0.227 120.569 120.300 0.070 0.000 2.342 419 Y HA 0.364 4.915 4.550 0.002 0.000 0.338 419 Y C 0.718 176.654 175.900 0.060 0.000 0.965 419 Y CA -0.503 57.639 58.100 0.069 0.000 1.159 419 Y CB 0.925 39.442 38.460 0.096 0.000 1.157 419 Y HN 0.035 nan 8.280 nan 0.000 0.486 420 E N 3.555 123.719 120.200 -0.060 0.000 2.758 420 E HA 0.270 4.617 4.350 -0.004 0.000 0.215 420 E C 0.191 176.766 176.600 -0.041 0.000 0.985 420 E CA -0.101 56.312 56.400 0.022 0.000 1.102 420 E CB 0.750 30.453 29.700 0.005 0.000 1.042 420 E HN 0.642 nan 8.360 nan 0.000 0.480 421 A N 1.353 124.050 122.820 -0.205 0.000 2.840 421 A HA 0.307 4.624 4.320 -0.004 0.000 0.269 421 A C -0.061 177.598 177.584 0.126 0.000 1.439 421 A CA 0.032 52.006 52.037 -0.105 0.000 1.083 421 A CB 0.048 18.882 19.000 -0.277 0.000 1.019 421 A HN 0.103 nan 8.150 nan 0.000 0.607 422 V N -0.295 119.712 119.914 0.155 0.000 2.924 422 V HA 0.436 4.553 4.120 -0.004 0.000 0.300 422 V C -0.981 175.185 176.094 0.120 0.000 1.227 422 V CA -0.971 61.424 62.300 0.158 0.000 0.954 422 V CB 1.971 33.902 31.823 0.179 0.000 1.055 422 V HN 0.673 nan 8.190 nan 0.000 0.429 423 R N 6.304 126.882 120.500 0.131 0.000 2.500 423 R HA 0.536 4.874 4.340 -0.004 0.000 0.275 423 R C -2.473 173.880 176.300 0.088 0.000 1.051 423 R CA -1.664 54.474 56.100 0.063 0.000 1.088 423 R CB 0.988 31.265 30.300 -0.039 0.000 1.063 423 R HN 0.554 nan 8.270 nan 0.000 0.511 424 P HA -0.016 nan 4.420 nan 0.000 0.275 424 P C -0.440 176.855 177.300 -0.010 0.000 1.228 424 P CA -0.187 62.930 63.100 0.028 0.000 0.786 424 P CB 0.738 32.448 31.700 0.017 0.000 0.927 425 D N 1.247 121.688 120.400 0.068 0.000 2.133 425 D HA -0.197 4.440 4.640 -0.004 0.000 0.195 425 D C 1.630 177.951 176.300 0.035 0.000 0.997 425 D CA 1.489 55.553 54.000 0.107 0.000 0.840 425 D CB -0.210 40.768 40.800 0.296 0.000 0.947 425 D HN 0.611 nan 8.370 nan 0.000 0.452 426 E N 0.189 120.420 120.200 0.053 0.000 2.153 426 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 426 E C 1.870 178.455 176.600 -0.025 0.000 0.988 426 E CA 0.906 57.334 56.400 0.045 0.000 0.811 426 E CB 0.064 29.790 29.700 0.044 0.000 0.746 426 E HN 0.196 nan 8.360 nan 0.000 0.466 427 A N 0.085 122.855 122.820 -0.083 0.000 1.968 427 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 427 A C 2.236 179.699 177.584 -0.201 0.000 1.169 427 A CA 0.938 52.907 52.037 -0.113 0.000 0.638 427 A CB -0.092 18.847 19.000 -0.103 0.000 0.812 427 A HN 0.201 nan 8.150 nan 0.000 0.446 428 V N -1.864 117.824 119.914 -0.376 0.000 2.446 428 V HA -0.134 3.983 4.120 -0.004 0.000 0.244 428 V C 2.142 177.951 176.094 -0.474 0.000 1.039 428 V CA 1.447 63.393 62.300 -0.590 0.000 1.045 428 V CB -0.878 30.217 31.823 -1.213 0.000 0.681 428 V HN 0.634 nan 8.190 nan 0.000 0.459 429 Y N 0.597 120.833 120.300 -0.106 0.000 2.503 429 Y HA 0.526 5.075 4.550 -0.003 0.000 0.278 429 Y C 1.404 177.285 175.900 -0.030 0.000 1.111 429 Y CA 0.295 58.366 58.100 -0.048 0.000 1.270 429 Y CB -0.184 38.265 38.460 -0.017 0.000 1.063 429 Y HN 0.345 nan 8.280 nan 0.000 0.548 430 G N -0.104 108.750 108.800 0.091 0.000 2.592 430 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.684 430 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.684 430 G C 0.045 174.983 174.900 0.064 0.000 1.291 430 G CA -0.397 44.737 45.100 0.056 0.000 0.891 430 G HN 0.051 nan 8.290 nan 0.000 0.544 431 K N -0.164 120.261 120.400 0.041 0.000 2.017 431 K HA 0.472 4.789 4.320 -0.004 0.000 0.207 431 K C 2.172 178.793 176.600 0.035 0.000 1.035 431 K CA 2.243 58.552 56.287 0.037 0.000 0.947 431 K CB -0.508 32.007 32.500 0.025 0.000 0.749 431 K HN 1.111 nan 8.250 nan 0.000 0.443 432 G N -1.203 107.612 108.800 0.026 0.000 2.683 432 G HA2 0.263 4.220 3.960 -0.004 0.000 0.149 432 G HA3 0.263 4.220 3.960 -0.004 0.000 0.149 432 G C 1.210 176.118 174.900 0.014 0.000 1.467 432 G CA 0.239 45.350 45.100 0.019 0.000 0.806 432 G HN 0.248 nan 8.290 nan 0.000 0.709 433 A N 0.623 123.450 122.820 0.011 0.000 2.024 433 A HA 0.058 4.376 4.320 -0.004 0.000 0.220 433 A C 1.874 179.465 177.584 0.011 0.000 1.164 433 A CA 1.905 53.947 52.037 0.009 0.000 0.643 433 A CB -0.365 18.639 19.000 0.007 0.000 0.806 433 A HN 0.379 nan 8.150 nan 0.000 0.451 434 K N -0.665 119.744 120.400 0.015 0.000 2.446 434 K HA 0.137 4.454 4.320 -0.004 0.000 0.203 434 K C 0.580 177.197 176.600 0.028 0.000 1.027 434 K CA -0.308 55.989 56.287 0.017 0.000 1.166 434 K CB 0.274 32.782 32.500 0.014 0.000 0.869 434 K HN 0.382 nan 8.250 nan 0.000 0.504 435 R N 1.328 121.847 120.500 0.031 0.000 2.490 435 R HA 0.447 4.785 4.340 -0.004 0.000 0.278 435 R C -0.887 175.442 176.300 0.047 0.000 1.069 435 R CA 0.040 56.169 56.100 0.049 0.000 1.080 435 R CB 0.725 31.048 30.300 0.037 0.000 1.030 435 R HN 0.149 nan 8.270 nan 0.000 0.491 436 A N 2.413 125.282 122.820 0.081 0.000 2.522 436 A HA 0.283 4.600 4.320 -0.004 0.000 0.294 436 A C -1.631 176.046 177.584 0.154 0.000 1.001 436 A CA -0.793 51.289 52.037 0.075 0.000 0.642 436 A CB 0.949 19.981 19.000 0.053 0.000 1.326 436 A HN 0.433 nan 8.150 nan 0.000 0.435 437 V N 3.354 123.343 119.914 0.124 0.000 2.432 437 V HA 0.460 4.577 4.120 -0.004 0.000 0.271 437 V C -1.334 174.846 176.094 0.143 0.000 1.046 437 V CA -0.630 61.788 62.300 0.197 0.000 0.945 437 V CB 0.654 32.551 31.823 0.123 0.000 0.992 437 V HN 0.862 nan 8.190 nan 0.000 0.471 438 P HA 0.224 nan 4.420 nan 0.000 0.275 438 P C -0.521 176.804 177.300 0.042 0.000 1.266 438 P CA -0.586 62.543 63.100 0.050 0.000 0.793 438 P CB 0.709 32.402 31.700 -0.012 0.000 1.074 439 D N 0.103 120.511 120.400 0.014 0.000 2.378 439 D HA -0.055 4.582 4.640 -0.004 0.000 0.238 439 D C 1.333 177.628 176.300 -0.008 0.000 1.180 439 D CA 0.063 54.069 54.000 0.009 0.000 0.895 439 D CB 0.616 41.415 40.800 -0.002 0.000 1.192 439 D HN 0.522 nan 8.370 nan 0.000 0.438 440 E N 1.014 121.207 120.200 -0.011 0.000 2.108 440 E HA -0.212 4.136 4.350 -0.004 0.000 0.203 440 E C -0.927 175.586 176.600 -0.145 0.000 1.022 440 E CA 1.455 57.815 56.400 -0.067 0.000 0.823 440 E CB -0.432 29.250 29.700 -0.030 0.000 0.744 440 E HN 0.267 nan 8.360 nan 0.000 0.456 441 P HA -0.182 nan 4.420 nan 0.000 0.215 441 P C 1.489 178.757 177.300 -0.053 0.000 1.157 441 P CA 1.344 64.412 63.100 -0.054 0.000 0.874 441 P CB 0.025 31.707 31.700 -0.030 0.000 0.790 442 V N -0.446 119.435 119.914 -0.055 0.000 2.358 442 V HA -0.198 3.920 4.120 -0.004 0.000 0.246 442 V C 2.434 178.486 176.094 -0.070 0.000 1.047 442 V CA 1.386 63.651 62.300 -0.057 0.000 1.035 442 V CB -1.179 30.605 31.823 -0.066 0.000 0.658 442 V HN 0.112 nan 8.190 nan 0.000 0.452 443 L N 0.167 121.347 121.223 -0.072 0.000 1.989 443 L HA -0.221 4.116 4.340 -0.004 0.000 0.211 443 L C 2.644 179.436 176.870 -0.129 0.000 1.071 443 L CA 2.245 57.070 54.840 -0.024 0.000 0.749 443 L CB -0.660 41.419 42.059 0.034 0.000 0.890 443 L HN 0.378 nan 8.230 nan 0.000 0.431 444 A N -0.207 122.338 122.820 -0.459 0.000 1.883 444 A HA -0.322 3.995 4.320 -0.004 0.000 0.217 444 A C 2.133 179.383 177.584 -0.556 0.000 1.186 444 A CA 2.083 53.605 52.037 -0.857 0.000 0.624 444 A CB -0.703 17.597 19.000 -1.166 0.000 0.822 444 A HN 0.651 nan 8.150 nan 0.000 0.444 445 E N -1.258 118.774 120.200 -0.280 0.000 2.077 445 E HA -0.298 4.050 4.350 -0.004 0.000 0.193 445 E C 1.906 178.441 176.600 -0.107 0.000 0.989 445 E CA 1.564 57.867 56.400 -0.163 0.000 0.800 445 E CB -0.298 29.438 29.700 0.059 0.000 0.746 445 E HN 0.769 nan 8.360 nan 0.000 0.452 446 H N 0.464 119.443 119.070 -0.152 0.000 2.321 446 H HA -0.047 4.506 4.556 -0.006 0.000 0.300 446 H C 1.948 177.228 175.328 -0.080 0.000 1.087 446 H CA 1.957 57.936 56.048 -0.116 0.000 1.319 446 H CB -0.242 29.427 29.762 -0.156 0.000 1.379 446 H HN 0.185 nan 8.280 nan 0.000 0.501 447 L N -0.645 120.491 121.223 -0.146 0.000 2.083 447 L HA -0.133 4.205 4.340 -0.004 0.000 0.209 447 L C 2.519 179.300 176.870 -0.148 0.000 1.083 447 L CA 1.009 55.770 54.840 -0.131 0.000 0.752 447 L CB -0.452 41.661 42.059 0.090 0.000 0.899 447 L HN 0.207 nan 8.230 nan 0.000 0.433 448 V N -0.109 119.671 119.914 -0.224 0.000 2.358 448 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 448 V C 2.611 178.625 176.094 -0.134 0.000 1.047 448 V CA 1.614 63.766 62.300 -0.246 0.000 1.035 448 V CB -0.569 30.922 31.823 -0.554 0.000 0.658 448 V HN 0.406 nan 8.190 nan 0.000 0.452 449 R N -0.112 120.320 120.500 -0.114 0.000 2.092 449 R HA -0.107 4.231 4.340 -0.004 0.000 0.231 449 R C 2.397 178.675 176.300 -0.037 0.000 1.119 449 R CA 1.136 57.224 56.100 -0.020 0.000 0.970 449 R CB -0.224 30.091 30.300 0.026 0.000 0.864 449 R HN 0.498 nan 8.270 nan 0.000 0.440 450 K N 0.164 120.474 120.400 -0.150 0.000 2.057 450 K HA -0.042 4.275 4.320 -0.004 0.000 0.206 450 K C 2.131 178.689 176.600 -0.069 0.000 1.050 450 K CA 1.241 57.432 56.287 -0.161 0.000 0.935 450 K CB -0.075 32.258 32.500 -0.279 0.000 0.715 450 K HN 0.117 nan 8.250 nan 0.000 0.439 451 A N 1.676 124.471 122.820 -0.043 0.000 1.898 451 A HA -0.080 4.237 4.320 -0.004 0.000 0.216 451 A C 2.390 180.012 177.584 0.063 0.000 1.181 451 A CA 1.752 53.803 52.037 0.023 0.000 0.620 451 A CB -0.550 18.454 19.000 0.006 0.000 0.819 451 A HN 0.316 nan 8.150 nan 0.000 0.442 452 A N -0.126 122.719 122.820 0.041 0.000 1.933 452 A HA 0.185 4.502 4.320 -0.004 0.000 0.218 452 A C 2.486 180.134 177.584 0.108 0.000 1.175 452 A CA 1.986 54.090 52.037 0.110 0.000 0.628 452 A CB -0.945 18.126 19.000 0.118 0.000 0.814 452 A HN 0.996 nan 8.150 nan 0.000 0.444 453 A N 0.071 122.871 122.820 -0.034 0.000 1.877 453 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 453 A C 2.110 179.565 177.584 -0.215 0.000 1.186 453 A CA 1.510 53.319 52.037 -0.381 0.000 0.620 453 A CB -0.634 18.143 19.000 -0.371 0.000 0.822 453 A HN 0.486 nan 8.150 nan 0.000 0.443 454 I N -1.696 118.856 120.570 -0.030 0.000 2.208 454 I HA -0.305 3.863 4.170 -0.004 0.000 0.245 454 I C 2.531 178.728 176.117 0.135 0.000 1.097 454 I CA 1.515 62.864 61.300 0.081 0.000 1.363 454 I CB -0.345 37.754 38.000 0.165 0.000 1.051 454 I HN 0.709 nan 8.210 nan 0.000 0.413 455 W N 2.058 123.338 121.300 -0.032 0.000 2.338 455 W HA -0.211 4.443 4.660 -0.009 0.000 0.304 455 W C 2.242 178.730 176.519 -0.052 0.000 1.212 455 W CA 1.459 58.790 57.345 -0.023 0.000 1.264 455 W CB 0.044 29.508 29.460 0.007 0.000 1.142 455 W HN 0.158 nan 8.180 nan 0.000 0.512 456 E N 0.471 120.695 120.200 0.040 0.000 2.112 456 E HA -0.101 4.246 4.350 -0.004 0.000 0.190 456 E C 2.221 178.764 176.600 -0.095 0.000 0.979 456 E CA 0.960 57.330 56.400 -0.050 0.000 0.814 456 E CB -0.706 29.034 29.700 0.066 0.000 0.762 456 E HN 0.423 nan 8.360 nan 0.000 0.460 457 L N 0.860 122.019 121.223 -0.105 0.000 2.395 457 L HA -0.025 4.312 4.340 -0.004 0.000 0.218 457 L C 2.462 179.319 176.870 -0.022 0.000 1.130 457 L CA 0.421 55.266 54.840 0.009 0.000 0.826 457 L CB -0.231 41.816 42.059 -0.021 0.000 0.941 457 L HN 0.116 nan 8.230 nan 0.000 0.451 458 E N 0.943 120.962 120.200 -0.302 0.000 2.033 458 E HA -0.301 4.046 4.350 -0.004 0.000 0.199 458 E C 2.428 178.731 176.600 -0.496 0.000 1.011 458 E CA 1.378 57.291 56.400 -0.811 0.000 0.815 458 E CB -0.031 29.123 29.700 -0.909 0.000 0.755 458 E HN 0.236 nan 8.360 nan 0.000 0.451 459 R N 0.354 120.662 120.500 -0.319 0.000 2.080 459 R HA -0.101 4.237 4.340 -0.004 0.000 0.236 459 R C -0.693 175.559 176.300 -0.080 0.000 1.137 459 R CA 2.010 57.992 56.100 -0.197 0.000 0.943 459 R CB -1.466 28.727 30.300 -0.178 0.000 0.846 459 R HN 0.241 nan 8.270 nan 0.000 0.431 460 P HA -0.115 nan 4.420 nan 0.000 0.215 460 P C 1.158 178.477 177.300 0.031 0.000 1.157 460 P CA 1.376 64.487 63.100 0.018 0.000 0.868 460 P CB -0.246 31.493 31.700 0.066 0.000 0.788 461 F N -1.111 118.830 119.950 -0.014 0.000 2.146 461 F HA -0.102 4.421 4.527 -0.006 0.000 0.298 461 F C 2.282 178.122 175.800 0.066 0.000 1.096 461 F CA 1.240 59.285 58.000 0.076 0.000 1.275 461 F CB -1.239 37.906 39.000 0.241 0.000 1.008 461 F HN -0.207 nan 8.300 nan 0.000 0.480 462 L N -0.493 120.834 121.223 0.173 0.000 2.083 462 L HA -0.235 4.102 4.340 -0.004 0.000 0.209 462 L C 2.042 178.935 176.870 0.040 0.000 1.083 462 L CA 1.176 56.075 54.840 0.098 0.000 0.752 462 L CB -0.658 41.389 42.059 -0.019 0.000 0.899 462 L HN 0.072 nan 8.230 nan 0.000 0.433 463 D N -0.209 120.192 120.400 0.002 0.000 2.117 463 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 463 D C 2.054 178.340 176.300 -0.023 0.000 0.987 463 D CA 1.174 55.162 54.000 -0.020 0.000 0.829 463 D CB 0.020 40.799 40.800 -0.035 0.000 0.961 463 D HN 0.357 nan 8.370 nan 0.000 0.460 464 E N 0.130 120.307 120.200 -0.039 0.000 2.106 464 E HA -0.104 4.244 4.350 -0.004 0.000 0.192 464 E C 2.320 178.903 176.600 -0.028 0.000 0.984 464 E CA 0.314 56.679 56.400 -0.057 0.000 0.806 464 E CB -0.023 29.604 29.700 -0.122 0.000 0.750 464 E HN 0.193 nan 8.360 nan 0.000 0.458 465 L N 0.413 121.644 121.223 0.013 0.000 2.042 465 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 465 L C 2.895 179.767 176.870 0.004 0.000 1.076 465 L CA 1.468 56.326 54.840 0.030 0.000 0.749 465 L CB -0.402 41.712 42.059 0.091 0.000 0.893 465 L HN 0.124 nan 8.230 nan 0.000 0.432 466 R N 0.144 120.647 120.500 0.005 0.000 2.081 466 R HA -0.152 4.185 4.340 -0.004 0.000 0.235 466 R C 2.483 178.766 176.300 -0.029 0.000 1.131 466 R CA 1.352 57.445 56.100 -0.011 0.000 0.960 466 R CB -0.073 30.222 30.300 -0.009 0.000 0.856 466 R HN 0.252 nan 8.270 nan 0.000 0.436 467 R N -0.076 120.406 120.500 -0.029 0.000 2.120 467 R HA -0.069 4.268 4.340 -0.004 0.000 0.234 467 R C 1.405 177.678 176.300 -0.045 0.000 1.123 467 R CA 1.379 57.460 56.100 -0.033 0.000 0.975 467 R CB -0.244 30.038 30.300 -0.030 0.000 0.866 467 R HN 0.267 nan 8.270 nan 0.000 0.446 468 N N 0.713 119.380 118.700 -0.055 0.000 2.461 468 N HA -0.044 4.693 4.740 -0.004 0.000 0.188 468 N C -0.488 174.960 175.510 -0.103 0.000 1.134 468 N CA 0.386 53.387 53.050 -0.082 0.000 0.878 468 N CB 0.232 38.665 38.487 -0.090 0.000 0.972 468 N HN 0.183 nan 8.380 nan 0.000 0.456 469 E N -0.713 119.425 120.200 -0.102 0.000 2.513 469 E HA -0.263 4.084 4.350 -0.004 0.000 0.257 469 E C -0.232 176.305 176.600 -0.106 0.000 1.098 469 E CA 0.284 56.586 56.400 -0.162 0.000 0.752 469 E CB -1.550 27.941 29.700 -0.348 0.000 1.324 469 E HN 0.532 nan 8.360 nan 0.000 0.403 470 Q N -0.500 119.284 119.800 -0.027 0.000 2.171 470 Q HA -0.008 4.329 4.340 -0.004 0.000 0.218 470 Q C 1.358 177.386 176.000 0.046 0.000 0.822 470 Q CA 0.258 56.079 55.803 0.029 0.000 0.987 470 Q CB 0.490 29.239 28.738 0.018 0.000 1.144 470 Q HN 0.368 nan 8.270 nan 0.000 0.494 471 D N 1.230 121.651 120.400 0.036 0.000 2.117 471 D HA -0.222 4.415 4.640 -0.004 0.000 0.197 471 D C 1.533 177.865 176.300 0.052 0.000 0.987 471 D CA 1.053 55.082 54.000 0.050 0.000 0.829 471 D CB -0.120 40.700 40.800 0.034 0.000 0.961 471 D HN 0.185 nan 8.370 nan 0.000 0.460 472 R N -0.215 120.315 120.500 0.050 0.000 2.115 472 R HA 0.007 4.345 4.340 -0.004 0.000 0.230 472 R C 2.516 178.845 176.300 0.049 0.000 1.111 472 R CA 0.374 56.504 56.100 0.049 0.000 0.976 472 R CB -0.415 29.919 30.300 0.056 0.000 0.870 472 R HN 0.154 nan 8.270 nan 0.000 0.445 473 L N 1.172 122.433 121.223 0.063 0.000 2.042 473 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 473 L C 2.002 178.895 176.870 0.038 0.000 1.076 473 L CA 1.533 56.403 54.840 0.050 0.000 0.749 473 L CB -0.439 41.656 42.059 0.060 0.000 0.893 473 L HN 0.132 nan 8.230 nan 0.000 0.432 474 L N -1.601 119.649 121.223 0.046 0.000 2.034 474 L HA -0.063 4.274 4.340 -0.004 0.000 0.203 474 L C 2.274 179.159 176.870 0.024 0.000 1.074 474 L CA 1.769 56.632 54.840 0.038 0.000 0.748 474 L CB -0.641 41.456 42.059 0.062 0.000 0.905 474 L HN 0.053 nan 8.230 nan 0.000 0.439 475 V N -0.373 119.563 119.914 0.038 0.000 2.515 475 V HA -0.180 3.938 4.120 -0.004 0.000 0.250 475 V C 2.173 178.274 176.094 0.012 0.000 1.058 475 V CA 1.944 64.261 62.300 0.028 0.000 1.064 475 V CB -0.644 31.203 31.823 0.039 0.000 0.675 475 V HN 0.509 nan 8.190 nan 0.000 0.461 476 E N -1.151 119.057 120.200 0.013 0.000 2.460 476 E HA 0.131 4.478 4.350 -0.004 0.000 0.200 476 E C 1.562 178.161 176.600 -0.002 0.000 1.011 476 E CA 0.142 56.544 56.400 0.004 0.000 0.912 476 E CB 0.665 30.370 29.700 0.009 0.000 0.953 476 E HN 0.440 nan 8.360 nan 0.000 0.494 477 L N 0.186 121.409 121.223 0.001 0.000 2.777 477 L HA 0.123 4.461 4.340 -0.004 0.000 0.172 477 L C 1.790 178.654 176.870 -0.010 0.000 1.179 477 L CA 0.609 55.445 54.840 -0.006 0.000 0.859 477 L CB 0.219 42.277 42.059 -0.001 0.000 1.269 477 L HN -0.218 nan 8.230 nan 0.000 0.511 478 E N 0.184 120.384 120.200 -0.001 0.000 2.051 478 E HA -0.243 4.105 4.350 -0.004 0.000 0.192 478 E C 2.023 178.602 176.600 -0.036 0.000 0.991 478 E CA 1.620 58.015 56.400 -0.007 0.000 0.799 478 E CB -0.286 29.426 29.700 0.020 0.000 0.748 478 E HN 0.614 nan 8.360 nan 0.000 0.449 479 Q N -0.246 119.530 119.800 -0.041 0.000 2.046 479 Q HA -0.093 4.244 4.340 -0.004 0.000 0.200 479 Q C -0.515 175.453 176.000 -0.054 0.000 0.975 479 Q CA 1.365 57.132 55.803 -0.061 0.000 0.836 479 Q CB -0.921 27.783 28.738 -0.057 0.000 0.896 479 Q HN 0.240 nan 8.270 nan 0.000 0.428 480 P HA -0.159 nan 4.420 nan 0.000 0.217 480 P C 1.296 178.570 177.300 -0.043 0.000 1.150 480 P CA 0.862 63.938 63.100 -0.039 0.000 0.832 480 P CB 0.000 31.682 31.700 -0.030 0.000 0.787 481 L N -0.637 120.560 121.223 -0.043 0.000 2.083 481 L HA -0.107 4.230 4.340 -0.004 0.000 0.209 481 L C 2.381 179.217 176.870 -0.056 0.000 1.083 481 L CA 1.855 56.664 54.840 -0.052 0.000 0.752 481 L CB -1.474 40.554 42.059 -0.052 0.000 0.899 481 L HN -0.102 nan 8.230 nan 0.000 0.433 482 S N -1.383 114.282 115.700 -0.058 0.000 2.383 482 S HA -0.200 4.267 4.470 -0.004 0.000 0.229 482 S C 2.087 176.660 174.600 -0.046 0.000 1.030 482 S CA 1.700 59.865 58.200 -0.058 0.000 1.002 482 S CB -0.330 62.819 63.200 -0.085 0.000 0.829 482 S HN 0.672 nan 8.310 nan 0.000 0.467 483 S N 0.984 116.653 115.700 -0.051 0.000 2.383 483 S HA 0.091 4.558 4.470 -0.004 0.000 0.227 483 S C 1.719 176.304 174.600 -0.025 0.000 1.026 483 S CA 1.164 59.336 58.200 -0.047 0.000 0.981 483 S CB -0.337 62.830 63.200 -0.055 0.000 0.818 483 S HN 0.527 nan 8.310 nan 0.000 0.472 484 I N 1.328 121.882 120.570 -0.028 0.000 2.252 484 I HA -0.151 4.016 4.170 -0.004 0.000 0.245 484 I C 1.970 178.087 176.117 -0.000 0.000 1.102 484 I CA 1.020 62.308 61.300 -0.020 0.000 1.385 484 I CB -0.324 37.653 38.000 -0.038 0.000 1.064 484 I HN 0.230 nan 8.210 nan 0.000 0.414 485 L N 0.456 121.674 121.223 -0.008 0.000 2.083 485 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 485 L C 2.871 179.848 176.870 0.179 0.000 1.083 485 L CA 1.222 56.091 54.840 0.049 0.000 0.752 485 L CB -0.759 41.317 42.059 0.028 0.000 0.899 485 L HN 0.230 nan 8.230 nan 0.000 0.433 486 A N 0.062 122.953 122.820 0.118 0.000 1.908 486 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 486 A C 2.175 179.867 177.584 0.180 0.000 1.181 486 A CA 1.834 53.955 52.037 0.140 0.000 0.627 486 A CB -0.442 18.571 19.000 0.022 0.000 0.818 486 A HN 0.456 nan 8.150 nan 0.000 0.445 487 E N -0.790 119.478 120.200 0.113 0.000 2.077 487 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 487 E C 2.117 178.805 176.600 0.147 0.000 0.989 487 E CA 1.518 57.987 56.400 0.114 0.000 0.800 487 E CB -0.259 29.465 29.700 0.040 0.000 0.746 487 E HN 0.679 nan 8.360 nan 0.000 0.452 488 M N 0.469 120.158 119.600 0.149 0.000 2.117 488 M HA -0.188 4.289 4.480 -0.004 0.000 0.262 488 M C 2.056 178.509 176.300 0.255 0.000 1.065 488 M CA 1.551 56.954 55.300 0.173 0.000 1.114 488 M CB -0.185 32.538 32.600 0.205 0.000 1.361 488 M HN 0.050 nan 8.290 nan 0.000 0.408 489 E N -0.145 120.285 120.200 0.383 0.000 2.051 489 E HA -0.201 4.146 4.350 -0.004 0.000 0.192 489 E C 1.832 178.753 176.600 0.534 0.000 0.991 489 E CA 1.285 57.965 56.400 0.467 0.000 0.799 489 E CB -0.287 29.793 29.700 0.634 0.000 0.748 489 E HN 0.382 nan 8.360 nan 0.000 0.449 490 F N 1.664 121.809 119.950 0.326 0.000 2.134 490 F HA -0.150 4.374 4.527 -0.004 0.000 0.299 490 F C 2.211 178.048 175.800 0.062 0.000 1.097 490 F CA 1.302 59.389 58.000 0.146 0.000 1.264 490 F CB -0.496 38.470 39.000 -0.058 0.000 1.001 490 F HN -0.056 nan 8.300 nan 0.000 0.479 491 A N 0.238 123.020 122.820 -0.064 0.000 1.883 491 A HA 0.237 4.555 4.320 -0.004 0.000 0.217 491 A C 1.738 179.183 177.584 -0.231 0.000 1.186 491 A CA 1.510 53.401 52.037 -0.243 0.000 0.624 491 A CB -1.578 17.277 19.000 -0.241 0.000 0.822 491 A HN 1.079 nan 8.150 nan 0.000 0.444 492 G N -2.748 105.943 108.800 -0.181 0.000 2.855 492 G HA2 0.031 3.988 3.960 -0.004 0.000 0.352 492 G HA3 0.031 3.988 3.960 -0.004 0.000 0.352 492 G C -0.502 174.251 174.900 -0.245 0.000 1.415 492 G CA -0.325 44.515 45.100 -0.433 0.000 0.871 492 G HN 1.211 nan 8.290 nan 0.000 0.543 493 V N 0.537 120.310 119.914 -0.234 0.000 2.531 493 V HA 0.590 4.708 4.120 -0.004 0.000 0.301 493 V C 0.386 176.426 176.094 -0.089 0.000 1.034 493 V CA -0.747 61.509 62.300 -0.074 0.000 0.865 493 V CB 1.739 33.590 31.823 0.046 0.000 0.995 493 V HN 1.012 nan 8.190 nan 0.000 0.424 494 K N 3.455 123.819 120.400 -0.059 0.000 2.350 494 K HA 0.468 4.785 4.320 -0.004 0.000 0.279 494 K C -0.892 175.651 176.600 -0.095 0.000 1.027 494 K CA 0.158 56.398 56.287 -0.079 0.000 0.969 494 K CB 0.999 33.464 32.500 -0.058 0.000 0.954 494 K HN 0.454 nan 8.250 nan 0.000 0.474 495 V N 3.829 123.654 119.914 -0.149 0.000 2.555 495 V HA 0.174 4.291 4.120 -0.004 0.000 0.302 495 V C -0.610 175.391 176.094 -0.155 0.000 1.038 495 V CA -0.929 61.226 62.300 -0.241 0.000 0.887 495 V CB 1.724 33.361 31.823 -0.309 0.000 0.991 495 V HN 0.804 nan 8.190 nan 0.000 0.434 496 D N 3.163 123.476 120.400 -0.146 0.000 2.483 496 D HA 0.072 4.710 4.640 -0.004 0.000 0.220 496 D C 1.523 177.768 176.300 -0.093 0.000 1.173 496 D CA 0.303 54.252 54.000 -0.086 0.000 0.964 496 D CB 1.174 41.941 40.800 -0.054 0.000 1.046 496 D HN 0.776 nan 8.370 nan 0.000 0.517 497 T N 0.776 115.280 114.554 -0.083 0.000 2.833 497 T HA -0.173 4.175 4.350 -0.004 0.000 0.269 497 T C 1.704 176.375 174.700 -0.049 0.000 1.054 497 T CA 0.891 62.949 62.100 -0.070 0.000 1.135 497 T CB 0.030 68.864 68.868 -0.056 0.000 0.869 497 T HN 0.260 nan 8.240 nan 0.000 0.466 498 K N 0.535 120.911 120.400 -0.041 0.000 2.057 498 K HA -0.032 4.286 4.320 -0.004 0.000 0.207 498 K C 2.661 179.243 176.600 -0.031 0.000 1.049 498 K CA 1.307 57.576 56.287 -0.030 0.000 0.931 498 K CB -0.183 32.302 32.500 -0.025 0.000 0.714 498 K HN 0.168 nan 8.250 nan 0.000 0.440 499 R N 1.547 122.025 120.500 -0.036 0.000 2.073 499 R HA -0.054 4.283 4.340 -0.004 0.000 0.234 499 R C 2.033 178.313 176.300 -0.033 0.000 1.134 499 R CA 1.314 57.393 56.100 -0.035 0.000 0.952 499 R CB -0.679 29.598 30.300 -0.038 0.000 0.850 499 R HN 0.136 nan 8.270 nan 0.000 0.433 500 L N 0.148 121.347 121.223 -0.040 0.000 2.012 500 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 500 L C 2.299 179.158 176.870 -0.019 0.000 1.073 500 L CA 1.927 56.749 54.840 -0.029 0.000 0.748 500 L CB -0.471 41.562 42.059 -0.043 0.000 0.891 500 L HN 0.358 nan 8.230 nan 0.000 0.431 501 E N -0.506 119.681 120.200 -0.023 0.000 2.110 501 E HA -0.258 4.090 4.350 -0.004 0.000 0.193 501 E C 2.229 178.820 176.600 -0.015 0.000 0.988 501 E CA 1.063 57.453 56.400 -0.017 0.000 0.804 501 E CB -0.037 29.652 29.700 -0.019 0.000 0.745 501 E HN 0.549 nan 8.360 nan 0.000 0.458 502 Q N 0.101 119.891 119.800 -0.017 0.000 2.050 502 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 502 Q C 2.217 178.209 176.000 -0.014 0.000 0.980 502 Q CA 1.442 57.236 55.803 -0.016 0.000 0.840 502 Q CB -0.122 28.604 28.738 -0.019 0.000 0.898 502 Q HN 0.335 nan 8.270 nan 0.000 0.424 503 M N -0.138 119.453 119.600 -0.015 0.000 2.117 503 M HA -0.123 4.355 4.480 -0.004 0.000 0.262 503 M C 2.273 178.569 176.300 -0.007 0.000 1.065 503 M CA 1.579 56.872 55.300 -0.011 0.000 1.114 503 M CB -0.582 32.013 32.600 -0.007 0.000 1.361 503 M HN 0.385 nan 8.290 nan 0.000 0.408 504 G N 0.464 109.260 108.800 -0.006 0.000 2.442 504 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.219 504 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.219 504 G C 1.543 176.437 174.900 -0.009 0.000 1.141 504 G CA 1.131 46.227 45.100 -0.007 0.000 0.763 504 G HN 0.438 nan 8.290 nan 0.000 0.554 505 K N 0.578 120.974 120.400 -0.008 0.000 2.032 505 K HA -0.126 4.191 4.320 -0.004 0.000 0.209 505 K C 2.363 178.961 176.600 -0.005 0.000 1.048 505 K CA 1.645 57.928 56.287 -0.006 0.000 0.927 505 K CB -0.238 32.258 32.500 -0.006 0.000 0.712 505 K HN 0.410 nan 8.250 nan 0.000 0.441 506 E N 0.650 120.847 120.200 -0.005 0.000 2.110 506 E HA -0.174 4.173 4.350 -0.004 0.000 0.193 506 E C 2.182 178.780 176.600 -0.004 0.000 0.988 506 E CA 1.091 57.489 56.400 -0.002 0.000 0.804 506 E CB -0.066 29.632 29.700 -0.003 0.000 0.745 506 E HN 0.328 nan 8.360 nan 0.000 0.458 507 L N 0.643 121.859 121.223 -0.013 0.000 2.017 507 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 507 L C 2.653 179.505 176.870 -0.030 0.000 1.073 507 L CA 1.008 55.831 54.840 -0.028 0.000 0.745 507 L CB -0.533 41.505 42.059 -0.035 0.000 0.894 507 L HN 0.143 nan 8.230 nan 0.000 0.432 508 A N -0.298 122.510 122.820 -0.020 0.000 1.986 508 A HA -0.287 4.031 4.320 -0.004 0.000 0.220 508 A C 2.249 179.835 177.584 0.003 0.000 1.171 508 A CA 2.122 54.152 52.037 -0.011 0.000 0.640 508 A CB -0.515 18.483 19.000 -0.005 0.000 0.811 508 A HN 0.531 nan 8.150 nan 0.000 0.451 509 E N -0.434 119.769 120.200 0.005 0.000 2.028 509 E HA -0.209 4.138 4.350 -0.004 0.000 0.190 509 E C 2.171 178.784 176.600 0.021 0.000 0.984 509 E CA 1.125 57.534 56.400 0.015 0.000 0.800 509 E CB -0.194 29.514 29.700 0.013 0.000 0.758 509 E HN 0.760 nan 8.360 nan 0.000 0.448 510 Q N 0.118 119.929 119.800 0.018 0.000 2.170 510 Q HA -0.165 4.173 4.340 -0.004 0.000 0.203 510 Q C 2.286 178.300 176.000 0.023 0.000 0.976 510 Q CA 0.909 56.733 55.803 0.034 0.000 0.858 510 Q CB -0.064 28.696 28.738 0.036 0.000 0.907 510 Q HN 0.259 nan 8.270 nan 0.000 0.433 511 L N 0.440 121.659 121.223 -0.006 0.000 2.056 511 L HA -0.030 4.307 4.340 -0.004 0.000 0.207 511 L C 2.172 179.090 176.870 0.080 0.000 1.078 511 L CA 2.022 56.867 54.840 0.009 0.000 0.749 511 L CB -0.923 41.109 42.059 -0.046 0.000 0.901 511 L HN 0.181 nan 8.230 nan 0.000 0.433 512 G N -2.175 106.657 108.800 0.054 0.000 2.422 512 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.218 512 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.218 512 G C 1.449 176.376 174.900 0.044 0.000 1.146 512 G CA 1.203 46.337 45.100 0.057 0.000 0.769 512 G HN 0.414 nan 8.290 nan 0.000 0.547 513 T N 0.800 115.380 114.554 0.044 0.000 2.737 513 T HA -0.094 4.253 4.350 -0.004 0.000 0.265 513 T C 2.602 177.321 174.700 0.031 0.000 1.038 513 T CA 1.276 63.401 62.100 0.041 0.000 1.144 513 T CB -0.269 68.630 68.868 0.051 0.000 0.866 513 T HN 0.069 nan 8.240 nan 0.000 0.434 514 V N 2.587 122.535 119.914 0.056 0.000 2.295 514 V HA -0.229 3.888 4.120 -0.004 0.000 0.246 514 V C 2.639 178.673 176.094 -0.100 0.000 1.049 514 V CA 2.204 64.537 62.300 0.055 0.000 1.024 514 V CB -0.948 30.969 31.823 0.157 0.000 0.648 514 V HN 0.716 nan 8.190 nan 0.000 0.447 515 E N 0.274 120.377 120.200 -0.162 0.000 2.085 515 E HA -0.353 3.994 4.350 -0.004 0.000 0.194 515 E C 2.136 178.317 176.600 -0.699 0.000 0.994 515 E CA 1.704 57.755 56.400 -0.581 0.000 0.801 515 E CB -0.406 29.052 29.700 -0.403 0.000 0.743 515 E HN 0.497 nan 8.360 nan 0.000 0.453 516 Q N 0.743 120.402 119.800 -0.234 0.000 2.079 516 Q HA -0.088 4.249 4.340 -0.004 0.000 0.200 516 Q C 2.190 178.171 176.000 -0.033 0.000 0.974 516 Q CA 1.434 57.225 55.803 -0.019 0.000 0.840 516 Q CB -0.182 28.596 28.738 0.066 0.000 0.898 516 Q HN 0.155 nan 8.270 nan 0.000 0.430 517 R N 0.208 120.671 120.500 -0.061 0.000 2.096 517 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 517 R C 2.066 178.345 176.300 -0.035 0.000 1.127 517 R CA 1.250 57.340 56.100 -0.018 0.000 0.968 517 R CB -0.570 29.729 30.300 -0.000 0.000 0.861 517 R HN 0.414 nan 8.270 nan 0.000 0.440 518 I N 0.112 120.586 120.570 -0.160 0.000 2.286 518 I HA -0.296 3.872 4.170 -0.004 0.000 0.248 518 I C 1.848 177.968 176.117 0.006 0.000 1.115 518 I CA 1.145 62.357 61.300 -0.147 0.000 1.392 518 I CB -0.400 37.374 38.000 -0.376 0.000 1.065 518 I HN 0.092 nan 8.210 nan 0.000 0.418 519 Y N 1.312 121.641 120.300 0.050 0.000 2.293 519 Y HA -0.230 4.318 4.550 -0.004 0.000 0.291 519 Y C 2.596 178.543 175.900 0.078 0.000 1.137 519 Y CA 1.255 59.415 58.100 0.100 0.000 1.202 519 Y CB -0.896 37.591 38.460 0.045 0.000 0.990 519 Y HN 0.399 nan 8.280 nan 0.000 0.537 520 E N -0.132 120.185 120.200 0.195 0.000 2.107 520 E HA -0.115 4.232 4.350 -0.004 0.000 0.191 520 E C 1.758 178.424 176.600 0.111 0.000 0.982 520 E CA 1.086 57.563 56.400 0.128 0.000 0.809 520 E CB -0.718 29.037 29.700 0.091 0.000 0.756 520 E HN 0.418 nan 8.360 nan 0.000 0.459 521 L N 0.446 121.739 121.223 0.116 0.000 2.291 521 L HA 0.036 4.374 4.340 -0.004 0.000 0.214 521 L C 2.384 179.326 176.870 0.120 0.000 1.120 521 L CA 0.795 55.723 54.840 0.147 0.000 0.799 521 L CB -0.163 41.999 42.059 0.172 0.000 0.925 521 L HN 0.307 nan 8.230 nan 0.000 0.446 522 A N -0.858 122.017 122.820 0.091 0.000 2.220 522 A HA 0.328 4.646 4.320 -0.004 0.000 0.211 522 A C 1.758 179.343 177.584 0.002 0.000 1.176 522 A CA 0.672 52.707 52.037 -0.002 0.000 0.834 522 A CB -0.028 18.986 19.000 0.024 0.000 0.868 522 A HN 0.428 nan 8.150 nan 0.000 0.488 523 G N -0.610 108.227 108.800 0.062 0.000 2.153 523 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.252 523 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.252 523 G C -0.060 174.862 174.900 0.037 0.000 0.994 523 G CA 0.892 46.017 45.100 0.042 0.000 0.698 523 G HN 1.573 nan 8.290 nan 0.000 0.521 524 Q N -1.991 117.856 119.800 0.079 0.000 2.848 524 Q HA 0.567 4.904 4.340 -0.004 0.000 0.288 524 Q C -1.272 174.824 176.000 0.160 0.000 0.907 524 Q CA -1.090 54.749 55.803 0.061 0.000 0.792 524 Q CB 0.669 29.410 28.738 0.005 0.000 1.534 524 Q HN 0.291 nan 8.270 nan 0.000 0.419 525 E N 0.927 121.113 120.200 -0.024 0.000 2.242 525 E HA 0.705 5.052 4.350 -0.004 0.000 0.275 525 E C -0.832 175.852 176.600 0.140 0.000 1.002 525 E CA -0.523 55.689 56.400 -0.314 0.000 0.841 525 E CB 1.131 30.385 29.700 -0.744 0.000 1.109 525 E HN 0.469 nan 8.360 nan 0.000 0.394 526 F N -1.379 118.522 119.950 -0.080 0.000 2.817 526 F HA 0.273 4.797 4.527 -0.004 0.000 0.317 526 F C -1.229 174.645 175.800 0.123 0.000 1.168 526 F CA -1.464 56.553 58.000 0.029 0.000 0.911 526 F CB 0.873 39.903 39.000 0.050 0.000 1.337 526 F HN 0.296 nan 8.300 nan 0.000 0.464 527 N N 1.613 120.322 118.700 0.015 0.000 2.448 527 N HA 0.306 5.044 4.740 -0.004 0.000 0.250 527 N C 0.855 176.254 175.510 -0.185 0.000 1.136 527 N CA -0.268 52.735 53.050 -0.078 0.000 0.953 527 N CB 0.342 38.851 38.487 0.037 0.000 1.251 527 N HN 0.677 nan 8.380 nan 0.000 0.502 528 I N 2.174 122.447 120.570 -0.495 0.000 2.315 528 I HA -0.305 3.862 4.170 -0.004 0.000 0.251 528 I C 1.498 177.601 176.117 -0.023 0.000 1.125 528 I CA 0.861 61.901 61.300 -0.432 0.000 1.392 528 I CB -0.222 37.360 38.000 -0.696 0.000 1.065 528 I HN 0.590 nan 8.210 nan 0.000 0.424 529 N N 0.414 119.144 118.700 0.050 0.000 2.521 529 N HA -0.052 4.685 4.740 -0.004 0.000 0.188 529 N C 0.755 176.319 175.510 0.091 0.000 1.146 529 N CA 0.388 53.502 53.050 0.108 0.000 0.893 529 N CB 0.104 38.652 38.487 0.103 0.000 0.975 529 N HN 0.127 nan 8.380 nan 0.000 0.451 530 S N 2.462 118.219 115.700 0.096 0.000 2.415 530 S HA 0.221 4.689 4.470 -0.004 0.000 0.313 530 S C -1.363 173.328 174.600 0.153 0.000 1.067 530 S CA -1.741 56.528 58.200 0.115 0.000 1.099 530 S CB 1.037 64.309 63.200 0.120 0.000 0.991 530 S HN 0.037 nan 8.310 nan 0.000 0.491 531 P HA -0.173 nan 4.420 nan 0.000 0.220 531 P C 1.064 178.476 177.300 0.187 0.000 1.144 531 P CA 0.973 64.171 63.100 0.164 0.000 0.800 531 P CB 0.264 32.044 31.700 0.132 0.000 0.772 532 K N 0.228 120.720 120.400 0.153 0.000 2.044 532 K HA -0.090 4.227 4.320 -0.004 0.000 0.204 532 K C 2.374 179.080 176.600 0.176 0.000 1.049 532 K CA 0.970 57.344 56.287 0.145 0.000 0.945 532 K CB -0.131 32.424 32.500 0.093 0.000 0.724 532 K HN 0.069 nan 8.250 nan 0.000 0.440 533 Q N 0.497 120.408 119.800 0.186 0.000 2.119 533 Q HA -0.148 4.189 4.340 -0.004 0.000 0.201 533 Q C 2.141 178.282 176.000 0.235 0.000 0.972 533 Q CA 0.982 56.915 55.803 0.217 0.000 0.847 533 Q CB -0.073 28.842 28.738 0.295 0.000 0.903 533 Q HN 0.223 nan 8.270 nan 0.000 0.433 534 L N 0.675 122.085 121.223 0.311 0.000 2.056 534 L HA -0.015 4.323 4.340 -0.004 0.000 0.207 534 L C 2.127 179.066 176.870 0.116 0.000 1.078 534 L CA 2.140 57.156 54.840 0.293 0.000 0.749 534 L CB -0.970 41.267 42.059 0.297 0.000 0.901 534 L HN 0.153 nan 8.230 nan 0.000 0.433 535 G N -1.013 107.936 108.800 0.249 0.000 2.442 535 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.219 535 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.219 535 G C 1.514 176.577 174.900 0.272 0.000 1.141 535 G CA 1.122 46.484 45.100 0.436 0.000 0.763 535 G HN 0.343 nan 8.290 nan 0.000 0.554 536 V N 1.457 121.492 119.914 0.202 0.000 2.307 536 V HA -0.133 3.985 4.120 -0.004 0.000 0.245 536 V C 2.799 178.829 176.094 -0.108 0.000 1.045 536 V CA 1.138 63.498 62.300 0.100 0.000 1.024 536 V CB -0.331 31.531 31.823 0.065 0.000 0.651 536 V HN 0.269 nan 8.190 nan 0.000 0.449 537 I N -0.257 120.166 120.570 -0.244 0.000 2.163 537 I HA -0.229 3.938 4.170 -0.004 0.000 0.243 537 I C 2.344 178.221 176.117 -0.400 0.000 1.085 537 I CA 1.926 62.981 61.300 -0.409 0.000 1.347 537 I CB -1.012 36.539 38.000 -0.750 0.000 1.044 537 I HN 0.279 nan 8.210 nan 0.000 0.408 538 L N -0.747 120.192 121.223 -0.473 0.000 2.023 538 L HA -0.149 4.189 4.340 -0.004 0.000 0.205 538 L C 2.279 178.667 176.870 -0.804 0.000 1.073 538 L CA 1.359 55.764 54.840 -0.725 0.000 0.745 538 L CB -0.615 40.802 42.059 -1.070 0.000 0.900 538 L HN 0.078 nan 8.230 nan 0.000 0.435 539 F N -0.810 118.913 119.950 -0.379 0.000 2.776 539 F HA 0.089 4.613 4.527 -0.004 0.000 0.300 539 F C 2.062 177.645 175.800 -0.362 0.000 1.116 539 F CA 0.182 57.882 58.000 -0.500 0.000 1.375 539 F CB -0.073 38.305 39.000 -1.037 0.000 1.109 539 F HN 0.048 nan 8.300 nan 0.000 0.585 540 E N -0.024 120.094 120.200 -0.137 0.000 2.476 540 E HA 0.010 4.357 4.350 -0.004 0.000 0.193 540 E C 1.826 178.375 176.600 -0.085 0.000 0.966 540 E CA -0.027 56.340 56.400 -0.056 0.000 1.114 540 E CB 0.080 29.791 29.700 0.018 0.000 1.151 540 E HN 0.097 nan 8.360 nan 0.000 0.487 541 K N 1.242 121.568 120.400 -0.124 0.000 2.026 541 K HA -0.048 4.269 4.320 -0.004 0.000 0.208 541 K C 1.852 178.369 176.600 -0.139 0.000 1.048 541 K CA 1.091 57.301 56.287 -0.128 0.000 0.929 541 K CB 0.070 32.470 32.500 -0.166 0.000 0.713 541 K HN 0.045 nan 8.250 nan 0.000 0.439 542 L N 0.588 121.689 121.223 -0.205 0.000 2.592 542 L HA 0.066 4.404 4.340 -0.004 0.000 0.227 542 L C 0.200 176.983 176.870 -0.145 0.000 1.127 542 L CA -0.019 54.699 54.840 -0.204 0.000 0.884 542 L CB 0.168 42.007 42.059 -0.367 0.000 1.065 542 L HN 0.299 nan 8.230 nan 0.000 0.457 543 Q N 0.409 120.127 119.800 -0.138 0.000 2.481 543 Q HA -0.197 4.141 4.340 -0.004 0.000 0.272 543 Q C -0.020 175.911 176.000 -0.115 0.000 1.157 543 Q CA 0.850 56.596 55.803 -0.096 0.000 0.935 543 Q CB -2.023 26.680 28.738 -0.058 0.000 1.338 543 Q HN 0.489 nan 8.270 nan 0.000 0.494 544 L N 0.880 122.001 121.223 -0.170 0.000 2.461 544 L HA 0.126 4.464 4.340 -0.004 0.000 0.272 544 L C -1.519 175.318 176.870 -0.056 0.000 1.197 544 L CA -1.501 53.227 54.840 -0.187 0.000 0.836 544 L CB -0.147 41.747 42.059 -0.274 0.000 1.105 544 L HN -0.138 nan 8.230 nan 0.000 0.477 545 P HA -0.013 nan 4.420 nan 0.000 0.264 545 P C -0.647 176.674 177.300 0.034 0.000 1.193 545 P CA -0.102 62.924 63.100 -0.123 0.000 0.763 545 P CB 0.475 32.009 31.700 -0.277 0.000 0.810 546 V N 5.907 125.793 119.914 -0.046 0.000 2.299 546 V HA 0.058 4.176 4.120 -0.004 0.000 0.255 546 V C 1.479 177.506 176.094 -0.113 0.000 1.100 546 V CA 0.374 62.548 62.300 -0.209 0.000 0.938 546 V CB -0.401 31.271 31.823 -0.252 0.000 1.139 546 V HN 0.548 nan 8.190 nan 0.000 0.490 547 L N 2.460 123.646 121.223 -0.062 0.000 2.307 547 L HA 0.212 4.550 4.340 -0.004 0.000 0.211 547 L C 0.543 177.400 176.870 -0.022 0.000 1.099 547 L CA 0.748 55.580 54.840 -0.013 0.000 0.816 547 L CB -0.036 42.046 42.059 0.039 0.000 0.952 547 L HN 0.420 nan 8.230 nan 0.000 0.455 548 K N 0.349 120.716 120.400 -0.054 0.000 2.427 548 K HA 0.480 4.797 4.320 -0.004 0.000 0.252 548 K C -1.084 175.469 176.600 -0.078 0.000 0.931 548 K CA -0.360 55.906 56.287 -0.036 0.000 0.793 548 K CB 2.195 34.701 32.500 0.009 0.000 1.211 548 K HN -0.155 nan 8.250 nan 0.000 0.426 549 K N 0.701 121.074 120.400 -0.045 0.000 2.267 549 K HA 0.581 4.898 4.320 -0.004 0.000 0.246 549 K C -0.381 176.204 176.600 -0.024 0.000 0.954 549 K CA -0.946 55.313 56.287 -0.047 0.000 0.824 549 K CB 2.267 34.741 32.500 -0.044 0.000 1.167 549 K HN 0.509 nan 8.250 nan 0.000 0.431 550 T N 0.235 114.772 114.554 -0.027 0.000 2.919 550 T HA 0.199 4.547 4.350 -0.004 0.000 0.282 550 T C 0.819 175.501 174.700 -0.030 0.000 1.020 550 T CA -0.460 61.632 62.100 -0.013 0.000 0.994 550 T CB 1.031 69.903 68.868 0.006 0.000 1.180 550 T HN 0.436 nan 8.240 nan 0.000 0.566 551 K N 0.419 120.807 120.400 -0.019 0.000 1.991 551 K HA -0.029 4.288 4.320 -0.004 0.000 0.212 551 K C 2.230 178.805 176.600 -0.041 0.000 1.049 551 K CA 1.953 58.225 56.287 -0.025 0.000 0.932 551 K CB -0.809 31.683 32.500 -0.014 0.000 0.717 551 K HN 0.580 nan 8.250 nan 0.000 0.441 552 T N -1.385 113.145 114.554 -0.040 0.000 3.067 552 T HA 0.217 4.565 4.350 -0.004 0.000 0.261 552 T C 0.726 175.363 174.700 -0.105 0.000 1.110 552 T CA 0.943 63.010 62.100 -0.055 0.000 1.113 552 T CB -0.007 68.843 68.868 -0.031 0.000 0.917 552 T HN 0.375 nan 8.240 nan 0.000 0.499 553 G N -0.615 108.109 108.800 -0.127 0.000 2.637 553 G HA2 0.369 4.326 3.960 -0.004 0.000 0.112 553 G HA3 0.369 4.326 3.960 -0.004 0.000 0.112 553 G C -1.719 173.042 174.900 -0.232 0.000 1.181 553 G CA -0.770 44.168 45.100 -0.271 0.000 1.150 553 G HN 0.162 nan 8.290 nan 0.000 0.561 554 Y N 1.081 121.349 120.300 -0.053 0.000 2.309 554 Y HA 0.635 5.182 4.550 -0.004 0.000 0.327 554 Y C 1.054 176.914 175.900 -0.067 0.000 1.172 554 Y CA -0.458 57.539 58.100 -0.171 0.000 1.280 554 Y CB 1.593 39.945 38.460 -0.181 0.000 1.234 554 Y HN 0.335 nan 8.280 nan 0.000 0.512 555 S N 1.112 116.835 115.700 0.037 0.000 2.489 555 S HA 0.286 4.754 4.470 -0.004 0.000 0.277 555 S C 0.480 175.203 174.600 0.206 0.000 1.230 555 S CA -0.304 57.949 58.200 0.089 0.000 1.053 555 S CB -0.010 63.213 63.200 0.038 0.000 0.955 555 S HN 0.811 nan 8.310 nan 0.000 0.488 556 T N 1.275 115.963 114.554 0.224 0.000 3.331 556 T HA 0.301 4.648 4.350 -0.004 0.000 0.282 556 T C 0.418 175.221 174.700 0.171 0.000 1.010 556 T CA -0.505 61.747 62.100 0.254 0.000 0.928 556 T CB 0.061 69.079 68.868 0.250 0.000 1.154 556 T HN 0.457 nan 8.240 nan 0.000 0.516 557 S N 0.586 116.371 115.700 0.141 0.000 2.563 557 S HA 0.471 4.938 4.470 -0.004 0.000 0.284 557 S C 1.885 176.551 174.600 0.110 0.000 1.331 557 S CA 0.126 58.392 58.200 0.110 0.000 1.047 557 S CB 0.335 63.590 63.200 0.091 0.000 0.859 557 S HN 0.666 nan 8.310 nan 0.000 0.514 558 A N 3.519 126.395 122.820 0.094 0.000 1.940 558 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 558 A C 1.869 179.504 177.584 0.085 0.000 1.176 558 A CA 1.998 54.088 52.037 0.089 0.000 0.631 558 A CB -0.765 18.281 19.000 0.077 0.000 0.814 558 A HN 0.991 nan 8.150 nan 0.000 0.446 559 D N -0.166 120.281 120.400 0.079 0.000 2.183 559 D HA -0.089 4.548 4.640 -0.004 0.000 0.203 559 D C 1.805 178.157 176.300 0.088 0.000 0.969 559 D CA 1.452 55.497 54.000 0.074 0.000 0.842 559 D CB -0.740 40.097 40.800 0.063 0.000 0.957 559 D HN 0.263 nan 8.370 nan 0.000 0.484 560 V N 1.317 121.293 119.914 0.102 0.000 2.270 560 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 560 V C 2.875 179.055 176.094 0.144 0.000 1.043 560 V CA 1.148 63.523 62.300 0.125 0.000 1.014 560 V CB -0.566 31.345 31.823 0.146 0.000 0.645 560 V HN 0.183 nan 8.190 nan 0.000 0.447 561 L N -0.286 121.020 121.223 0.139 0.000 2.131 561 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 561 L C 2.573 179.510 176.870 0.111 0.000 1.092 561 L CA 1.505 56.420 54.840 0.126 0.000 0.759 561 L CB -0.619 41.506 42.059 0.109 0.000 0.903 561 L HN 0.353 nan 8.230 nan 0.000 0.435 562 E N 0.892 121.151 120.200 0.097 0.000 2.118 562 E HA -0.215 4.132 4.350 -0.004 0.000 0.195 562 E C 2.018 178.669 176.600 0.084 0.000 0.992 562 E CA 1.413 57.861 56.400 0.079 0.000 0.804 562 E CB 0.053 29.793 29.700 0.067 0.000 0.741 562 E HN 0.339 nan 8.360 nan 0.000 0.458 563 K N -0.535 119.929 120.400 0.107 0.000 2.366 563 K HA 0.053 4.370 4.320 -0.004 0.000 0.198 563 K C 1.643 178.363 176.600 0.200 0.000 1.044 563 K CA 0.507 56.870 56.287 0.126 0.000 0.973 563 K CB 0.192 32.772 32.500 0.133 0.000 0.767 563 K HN 0.199 nan 8.250 nan 0.000 0.475 564 L N 0.017 121.370 121.223 0.216 0.000 2.529 564 L HA 0.134 4.471 4.340 -0.004 0.000 0.223 564 L C 2.336 179.359 176.870 0.256 0.000 1.113 564 L CA -0.018 55.019 54.840 0.329 0.000 0.861 564 L CB -0.332 41.852 42.059 0.209 0.000 1.012 564 L HN 0.071 nan 8.230 nan 0.000 0.461 565 A N 1.567 124.466 122.820 0.132 0.000 1.903 565 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 565 A C -0.004 177.598 177.584 0.030 0.000 1.191 565 A CA 1.908 53.992 52.037 0.078 0.000 0.638 565 A CB -1.743 17.285 19.000 0.046 0.000 0.823 565 A HN 0.280 nan 8.150 nan 0.000 0.451 566 P HA -0.140 nan 4.420 nan 0.000 0.218 566 P C 0.734 177.911 177.300 -0.206 0.000 1.148 566 P CA 1.088 64.073 63.100 -0.193 0.000 0.822 566 P CB -0.170 31.324 31.700 -0.343 0.000 0.784 567 Y N -2.824 117.495 120.300 0.033 0.000 2.314 567 Y HA -0.000 4.547 4.550 -0.004 0.000 0.293 567 Y C 1.501 177.449 175.900 0.080 0.000 1.129 567 Y CA 1.092 59.219 58.100 0.045 0.000 1.201 567 Y CB -0.195 38.296 38.460 0.051 0.000 0.999 567 Y HN 0.057 nan 8.280 nan 0.000 0.541 568 H N -0.878 118.259 119.070 0.112 0.000 3.086 568 H HA 0.108 4.662 4.556 -0.004 0.000 0.353 568 H C 0.204 175.546 175.328 0.023 0.000 1.134 568 H CA -0.497 55.580 56.048 0.049 0.000 1.248 568 H CB 1.688 31.466 29.762 0.027 0.000 1.878 568 H HN 0.206 nan 8.280 nan 0.000 0.527 569 E N 3.946 124.107 120.200 -0.064 0.000 2.265 569 E HA -0.108 4.239 4.350 -0.004 0.000 0.196 569 E C 1.670 178.365 176.600 0.159 0.000 0.996 569 E CA 0.874 57.290 56.400 0.027 0.000 0.832 569 E CB 0.223 29.883 29.700 -0.068 0.000 0.756 569 E HN 0.634 nan 8.360 nan 0.000 0.491 570 I N -0.093 120.709 120.570 0.386 0.000 2.394 570 I HA -0.234 3.933 4.170 -0.004 0.000 0.251 570 I C 1.826 178.008 176.117 0.108 0.000 1.136 570 I CA 0.614 62.033 61.300 0.199 0.000 1.425 570 I CB 0.118 38.169 38.000 0.085 0.000 1.079 570 I HN 0.054 nan 8.210 nan 0.000 0.425 571 V N 2.307 122.288 119.914 0.112 0.000 2.255 571 V HA -0.331 3.786 4.120 -0.004 0.000 0.247 571 V C 2.455 178.600 176.094 0.084 0.000 1.051 571 V CA 2.469 64.816 62.300 0.078 0.000 1.018 571 V CB -1.176 30.699 31.823 0.086 0.000 0.641 571 V HN 0.637 nan 8.190 nan 0.000 0.445 572 E N 0.522 120.770 120.200 0.080 0.000 2.118 572 E HA -0.262 4.085 4.350 -0.004 0.000 0.195 572 E C 1.913 178.573 176.600 0.101 0.000 0.992 572 E CA 1.739 58.182 56.400 0.072 0.000 0.804 572 E CB -0.504 29.220 29.700 0.039 0.000 0.741 572 E HN 0.613 nan 8.360 nan 0.000 0.458 573 N N 0.902 119.660 118.700 0.097 0.000 2.188 573 N HA -0.078 4.660 4.740 -0.004 0.000 0.184 573 N C 2.029 177.624 175.510 0.141 0.000 1.018 573 N CA 1.261 54.383 53.050 0.121 0.000 0.858 573 N CB -0.100 38.429 38.487 0.070 0.000 0.989 573 N HN 0.307 nan 8.380 nan 0.000 0.426 574 I N 1.167 121.800 120.570 0.104 0.000 2.315 574 I HA -0.210 3.958 4.170 -0.004 0.000 0.248 574 I C 2.160 178.379 176.117 0.170 0.000 1.117 574 I CA 0.680 62.049 61.300 0.115 0.000 1.404 574 I CB -0.142 37.909 38.000 0.085 0.000 1.071 574 I HN 0.054 nan 8.210 nan 0.000 0.419 575 L N -0.165 121.146 121.223 0.146 0.000 2.017 575 L HA -0.265 4.073 4.340 -0.004 0.000 0.208 575 L C 2.769 179.738 176.870 0.164 0.000 1.073 575 L CA 1.523 56.446 54.840 0.138 0.000 0.745 575 L CB -0.840 41.289 42.059 0.116 0.000 0.894 575 L HN 0.292 nan 8.230 nan 0.000 0.432 576 H N -0.984 118.131 119.070 0.076 0.000 2.387 576 H HA -0.269 4.285 4.556 -0.004 0.000 0.299 576 H C 2.041 177.414 175.328 0.074 0.000 1.090 576 H CA 1.871 57.956 56.048 0.062 0.000 1.332 576 H CB -0.247 29.548 29.762 0.055 0.000 1.386 576 H HN 0.331 nan 8.280 nan 0.000 0.516 577 Y N 1.090 121.350 120.300 -0.068 0.000 2.145 577 Y HA -0.162 4.386 4.550 -0.004 0.000 0.286 577 Y C 2.530 178.364 175.900 -0.110 0.000 1.145 577 Y CA 1.892 59.907 58.100 -0.142 0.000 1.148 577 Y CB -0.191 38.207 38.460 -0.103 0.000 0.981 577 Y HN 0.084 nan 8.280 nan 0.000 0.507 578 R N -0.330 120.152 120.500 -0.030 0.000 2.096 578 R HA -0.210 4.128 4.340 -0.004 0.000 0.235 578 R C 2.280 178.510 176.300 -0.117 0.000 1.127 578 R CA 1.427 57.474 56.100 -0.089 0.000 0.968 578 R CB -0.346 29.981 30.300 0.045 0.000 0.861 578 R HN 0.388 nan 8.270 nan 0.000 0.440 579 Q N 1.415 121.170 119.800 -0.076 0.000 2.002 579 Q HA -0.148 4.189 4.340 -0.004 0.000 0.204 579 Q C 1.910 177.841 176.000 -0.115 0.000 0.988 579 Q CA 1.790 57.563 55.803 -0.051 0.000 0.843 579 Q CB -0.462 28.279 28.738 0.005 0.000 0.908 579 Q HN 0.340 nan 8.270 nan 0.000 0.420 580 L N -0.382 120.698 121.223 -0.238 0.000 2.017 580 L HA -0.076 4.262 4.340 -0.004 0.000 0.208 580 L C 2.458 179.187 176.870 -0.235 0.000 1.073 580 L CA 1.246 55.938 54.840 -0.247 0.000 0.745 580 L CB -1.131 40.716 42.059 -0.353 0.000 0.894 580 L HN 0.502 nan 8.230 nan 0.000 0.432 581 G N 0.097 108.674 108.800 -0.371 0.000 2.432 581 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.219 581 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.219 581 G C 1.655 176.451 174.900 -0.173 0.000 1.135 581 G CA 0.967 45.862 45.100 -0.341 0.000 0.767 581 G HN 0.208 nan 8.290 nan 0.000 0.550 582 K N -0.019 120.311 120.400 -0.116 0.000 2.002 582 K HA 0.016 4.334 4.320 -0.004 0.000 0.209 582 K C 2.324 178.945 176.600 0.035 0.000 1.048 582 K CA 0.827 57.094 56.287 -0.034 0.000 0.930 582 K CB -0.608 31.911 32.500 0.032 0.000 0.714 582 K HN 0.184 nan 8.250 nan 0.000 0.438 583 L N 1.039 122.318 121.223 0.092 0.000 2.046 583 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 583 L C 2.550 179.477 176.870 0.095 0.000 1.077 583 L CA 1.749 56.702 54.840 0.189 0.000 0.747 583 L CB -1.077 41.040 42.059 0.096 0.000 0.896 583 L HN 0.363 nan 8.230 nan 0.000 0.432 584 Q N -0.431 119.368 119.800 -0.002 0.000 1.993 584 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 584 Q C 2.479 178.460 176.000 -0.032 0.000 0.984 584 Q CA 2.560 58.348 55.803 -0.024 0.000 0.837 584 Q CB -0.353 28.345 28.738 -0.067 0.000 0.902 584 Q HN 0.579 nan 8.270 nan 0.000 0.423 585 S N -1.622 114.040 115.700 -0.064 0.000 2.355 585 S HA -0.113 4.354 4.470 -0.004 0.000 0.222 585 S C 2.044 176.582 174.600 -0.105 0.000 1.031 585 S CA 1.536 59.691 58.200 -0.075 0.000 0.993 585 S CB -0.873 62.277 63.200 -0.083 0.000 0.859 585 S HN 0.448 nan 8.310 nan 0.000 0.453 586 T N 0.392 114.841 114.554 -0.176 0.000 2.852 586 T HA 0.161 4.508 4.350 -0.004 0.000 0.256 586 T C 1.124 175.593 174.700 -0.384 0.000 1.038 586 T CA 1.074 62.959 62.100 -0.359 0.000 1.141 586 T CB -0.380 68.101 68.868 -0.645 0.000 0.869 586 T HN 0.528 nan 8.240 nan 0.000 0.439 587 Y N -0.079 120.235 120.300 0.023 0.000 2.462 587 Y HA 0.366 4.913 4.550 -0.004 0.000 0.261 587 Y C 1.721 177.648 175.900 0.044 0.000 1.146 587 Y CA -0.510 57.621 58.100 0.052 0.000 1.283 587 Y CB 0.141 38.636 38.460 0.058 0.000 1.090 587 Y HN 0.149 nan 8.280 nan 0.000 0.526 588 I N -0.658 119.984 120.570 0.120 0.000 3.523 588 I HA -0.002 4.166 4.170 -0.004 0.000 0.244 588 I C 1.833 177.966 176.117 0.026 0.000 1.110 588 I CA 0.713 62.053 61.300 0.067 0.000 1.517 588 I CB -0.859 37.165 38.000 0.040 0.000 1.505 588 I HN 0.103 nan 8.210 nan 0.000 0.460 589 E N 1.304 121.506 120.200 0.003 0.000 2.047 589 E HA -0.117 4.230 4.350 -0.004 0.000 0.191 589 E C 2.154 178.745 176.600 -0.014 0.000 0.987 589 E CA 1.287 57.681 56.400 -0.011 0.000 0.799 589 E CB -0.342 29.345 29.700 -0.022 0.000 0.752 589 E HN 0.532 nan 8.360 nan 0.000 0.449 590 G N 1.461 110.246 108.800 -0.026 0.000 2.422 590 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.218 590 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.218 590 G C 1.549 176.450 174.900 0.001 0.000 1.146 590 G CA 0.484 45.564 45.100 -0.032 0.000 0.769 590 G HN 0.092 nan 8.290 nan 0.000 0.547 591 L N 0.317 121.561 121.223 0.035 0.000 2.044 591 L HA 0.251 4.588 4.340 -0.004 0.000 0.205 591 L C 2.701 179.579 176.870 0.013 0.000 1.075 591 L CA 1.130 56.007 54.840 0.062 0.000 0.747 591 L CB -0.527 41.602 42.059 0.117 0.000 0.903 591 L HN 0.181 nan 8.230 nan 0.000 0.435 592 L N -0.631 120.591 121.223 -0.001 0.000 2.127 592 L HA -0.246 4.091 4.340 -0.004 0.000 0.211 592 L C 2.426 179.287 176.870 -0.016 0.000 1.089 592 L CA 1.268 56.097 54.840 -0.018 0.000 0.757 592 L CB -0.550 41.498 42.059 -0.018 0.000 0.899 592 L HN 0.264 nan 8.230 nan 0.000 0.434 593 K N -0.298 120.095 120.400 -0.012 0.000 2.211 593 K HA -0.091 4.226 4.320 -0.004 0.000 0.203 593 K C 1.647 178.239 176.600 -0.013 0.000 1.050 593 K CA 1.415 57.693 56.287 -0.014 0.000 0.945 593 K CB 0.013 32.503 32.500 -0.016 0.000 0.732 593 K HN 0.363 nan 8.250 nan 0.000 0.451 594 V N -2.253 117.657 119.914 -0.007 0.000 3.621 594 V HA 0.160 4.277 4.120 -0.004 0.000 0.285 594 V C 0.498 176.592 176.094 -0.000 0.000 1.346 594 V CA -0.504 61.793 62.300 -0.005 0.000 1.104 594 V CB 0.141 31.964 31.823 0.001 0.000 0.913 594 V HN -0.204 nan 8.190 nan 0.000 0.432 595 V N 3.142 123.050 119.914 -0.009 0.000 2.530 595 V HA 0.336 4.454 4.120 -0.004 0.000 0.282 595 V C 0.754 176.852 176.094 0.007 0.000 1.048 595 V CA -0.470 61.822 62.300 -0.012 0.000 0.997 595 V CB 0.825 32.624 31.823 -0.041 0.000 0.987 595 V HN 0.498 nan 8.190 nan 0.000 0.477 596 R N 7.329 127.856 120.500 0.045 0.000 2.351 596 R HA 0.156 4.493 4.340 -0.004 0.000 0.318 596 R C -1.499 174.820 176.300 0.033 0.000 1.055 596 R CA -1.408 54.726 56.100 0.056 0.000 0.968 596 R CB 0.692 31.077 30.300 0.142 0.000 0.974 596 R HN 0.530 nan 8.270 nan 0.000 0.439 597 P HA -0.177 nan 4.420 nan 0.000 0.220 597 P C 0.412 177.718 177.300 0.011 0.000 1.148 597 P CA 1.275 64.377 63.100 0.004 0.000 0.803 597 P CB 0.238 31.937 31.700 -0.002 0.000 0.782 598 D N -0.539 119.877 120.400 0.026 0.000 2.347 598 D HA -0.052 4.586 4.640 -0.004 0.000 0.213 598 D C 1.261 177.581 176.300 0.033 0.000 0.985 598 D CA 1.330 55.348 54.000 0.030 0.000 0.879 598 D CB -0.676 40.149 40.800 0.042 0.000 0.919 598 D HN 0.283 nan 8.370 nan 0.000 0.526 599 T N -3.824 110.757 114.554 0.045 0.000 3.009 599 T HA 0.126 4.474 4.350 -0.004 0.000 0.267 599 T C 0.646 175.347 174.700 0.002 0.000 0.942 599 T CA -0.396 61.723 62.100 0.032 0.000 0.883 599 T CB 0.437 69.354 68.868 0.081 0.000 1.192 599 T HN -0.156 nan 8.240 nan 0.000 0.524 600 K N 0.962 121.363 120.400 0.002 0.000 3.129 600 K HA -0.117 4.201 4.320 -0.004 0.000 0.273 600 K C -0.586 175.979 176.600 -0.059 0.000 1.123 600 K CA 0.746 57.014 56.287 -0.031 0.000 0.800 600 K CB -1.852 30.622 32.500 -0.043 0.000 1.238 600 K HN 0.608 nan 8.250 nan 0.000 0.492 601 K N -0.006 120.368 120.400 -0.043 0.000 2.328 601 K HA 0.564 4.881 4.320 -0.004 0.000 0.246 601 K C 0.048 176.553 176.600 -0.157 0.000 0.955 601 K CA -0.914 55.285 56.287 -0.147 0.000 0.817 601 K CB 2.433 34.776 32.500 -0.261 0.000 1.208 601 K HN 0.013 nan 8.250 nan 0.000 0.432 602 V N -0.978 118.797 119.914 -0.231 0.000 2.483 602 V HA 0.443 4.560 4.120 -0.004 0.000 0.295 602 V C -0.532 175.344 176.094 -0.362 0.000 1.035 602 V CA -0.565 61.645 62.300 -0.150 0.000 0.896 602 V CB 1.335 33.142 31.823 -0.026 0.000 0.986 602 V HN 0.725 nan 8.190 nan 0.000 0.447 603 H N 2.419 121.395 119.070 -0.156 0.000 2.736 603 H HA 0.355 4.908 4.556 -0.004 0.000 0.271 603 H C 0.322 175.499 175.328 -0.252 0.000 1.184 603 H CA -0.200 55.664 56.048 -0.307 0.000 1.378 603 H CB 1.565 30.916 29.762 -0.685 0.000 1.428 603 H HN 0.884 nan 8.280 nan 0.000 0.500 604 T N 2.430 116.929 114.554 -0.092 0.000 2.748 604 T HA 0.299 4.646 4.350 -0.004 0.000 0.304 604 T C 0.567 175.229 174.700 -0.063 0.000 1.041 604 T CA -0.180 61.828 62.100 -0.152 0.000 1.033 604 T CB 0.305 68.944 68.868 -0.382 0.000 0.995 604 T HN 0.418 nan 8.240 nan 0.000 0.536 605 I N 2.714 123.181 120.570 -0.171 0.000 2.439 605 I HA 0.317 4.485 4.170 -0.004 0.000 0.285 605 I C -0.967 175.051 176.117 -0.165 0.000 1.021 605 I CA -0.740 60.506 61.300 -0.090 0.000 1.091 605 I CB 1.427 39.326 38.000 -0.170 0.000 1.242 605 I HN 0.517 nan 8.210 nan 0.000 0.439 606 F N 4.466 124.478 119.950 0.103 0.000 2.424 606 F HA 0.207 4.731 4.527 -0.005 0.000 0.356 606 F C 0.865 176.685 175.800 0.032 0.000 1.110 606 F CA -0.309 57.725 58.000 0.056 0.000 1.161 606 F CB 0.461 39.492 39.000 0.051 0.000 1.115 606 F HN 0.426 nan 8.300 nan 0.000 0.507 607 N N 3.352 122.153 118.700 0.168 0.000 2.415 607 N HA 0.043 4.780 4.740 -0.004 0.000 0.246 607 N C 0.742 176.250 175.510 -0.002 0.000 1.078 607 N CA -0.158 52.928 53.050 0.060 0.000 0.942 607 N CB 0.504 39.007 38.487 0.026 0.000 1.140 607 N HN 0.758 nan 8.380 nan 0.000 0.501 608 Q N 3.027 122.784 119.800 -0.072 0.000 2.425 608 Q HA 0.124 4.461 4.340 -0.004 0.000 0.204 608 Q C -0.137 175.541 176.000 -0.537 0.000 0.933 608 Q CA 0.252 55.948 55.803 -0.179 0.000 0.939 608 Q CB 0.386 29.050 28.738 -0.124 0.000 1.044 608 Q HN 0.657 nan 8.270 nan 0.000 0.513 609 A N 0.479 122.924 122.820 -0.625 0.000 3.105 609 A HA 0.307 4.624 4.320 -0.004 0.000 0.297 609 A C 0.003 177.208 177.584 -0.630 0.000 0.977 609 A CA -0.289 51.009 52.037 -1.232 0.000 1.020 609 A CB 0.298 18.906 19.000 -0.653 0.000 1.098 609 A HN 0.384 nan 8.150 nan 0.000 0.497 610 L N -0.216 120.792 121.223 -0.358 0.000 2.666 610 L HA 0.311 4.649 4.340 -0.004 0.000 0.184 610 L C 1.267 178.253 176.870 0.194 0.000 1.092 610 L CA 1.712 56.556 54.840 0.007 0.000 0.857 610 L CB 0.119 42.184 42.059 0.010 0.000 1.281 610 L HN 0.351 nan 8.230 nan 0.000 0.489 611 T N -1.378 113.292 114.554 0.193 0.000 2.926 611 T HA 0.050 4.398 4.350 -0.004 0.000 0.307 611 T C 0.724 175.583 174.700 0.266 0.000 1.059 611 T CA -0.320 61.907 62.100 0.212 0.000 1.122 611 T CB 0.637 69.599 68.868 0.156 0.000 0.972 611 T HN 0.338 nan 8.240 nan 0.000 0.545 612 Q N 1.521 121.422 119.800 0.168 0.000 2.451 612 Q HA 0.027 4.365 4.340 -0.004 0.000 0.206 612 Q C 2.111 178.149 176.000 0.063 0.000 0.947 612 Q CA 1.187 57.057 55.803 0.111 0.000 0.937 612 Q CB -0.177 28.626 28.738 0.110 0.000 1.025 612 Q HN 1.037 nan 8.270 nan 0.000 0.511 613 T N -4.749 109.854 114.554 0.081 0.000 3.014 613 T HA 0.360 4.708 4.350 -0.004 0.000 0.250 613 T C 1.365 176.096 174.700 0.051 0.000 1.060 613 T CA 0.669 62.796 62.100 0.046 0.000 1.040 613 T CB 0.667 69.557 68.868 0.037 0.000 0.971 613 T HN 0.306 nan 8.240 nan 0.000 0.497 614 G N 1.607 110.480 108.800 0.121 0.000 2.179 614 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.220 614 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.220 614 G C 0.188 175.163 174.900 0.125 0.000 0.990 614 G CA -0.332 44.860 45.100 0.152 0.000 0.646 614 G HN 0.639 nan 8.290 nan 0.000 0.517 615 R N -0.142 120.415 120.500 0.095 0.000 2.615 615 R HA 0.619 4.956 4.340 -0.004 0.000 0.270 615 R C 0.799 177.140 176.300 0.069 0.000 1.081 615 R CA -0.345 55.791 56.100 0.061 0.000 1.154 615 R CB 0.553 30.881 30.300 0.047 0.000 1.063 615 R HN 0.265 nan 8.270 nan 0.000 0.519 616 L N 0.711 121.963 121.223 0.047 0.000 2.421 616 L HA 0.329 4.667 4.340 -0.004 0.000 0.263 616 L C 0.510 177.445 176.870 0.109 0.000 1.122 616 L CA -0.249 54.633 54.840 0.069 0.000 0.804 616 L CB 1.335 43.418 42.059 0.039 0.000 1.150 616 L HN 0.743 nan 8.230 nan 0.000 0.457 617 S N -0.160 115.627 115.700 0.146 0.000 2.632 617 S HA 0.849 5.317 4.470 -0.004 0.000 0.289 617 S C -0.762 173.929 174.600 0.152 0.000 1.115 617 S CA -0.611 57.661 58.200 0.120 0.000 0.889 617 S CB 2.078 65.322 63.200 0.074 0.000 1.116 617 S HN 0.678 nan 8.310 nan 0.000 0.486 618 S N 0.037 115.769 115.700 0.054 0.000 2.564 618 S HA 0.906 5.373 4.470 -0.004 0.000 0.274 618 S C -0.639 173.916 174.600 -0.075 0.000 1.124 618 S CA -0.423 57.722 58.200 -0.092 0.000 0.869 618 S CB 1.321 64.340 63.200 -0.302 0.000 1.105 618 S HN 1.641 nan 8.310 nan 0.000 0.472 619 T N -2.115 112.374 114.554 -0.109 0.000 2.864 619 T HA 0.676 5.023 4.350 -0.004 0.000 0.299 619 T C -0.890 173.767 174.700 -0.071 0.000 1.166 619 T CA -0.864 61.199 62.100 -0.062 0.000 1.007 619 T CB 1.032 69.875 68.868 -0.041 0.000 1.219 619 T HN 0.823 nan 8.240 nan 0.000 0.506 620 E N 1.011 121.188 120.200 -0.038 0.000 2.222 620 E HA -0.133 4.215 4.350 -0.004 0.000 0.189 620 E C -2.395 174.191 176.600 -0.024 0.000 1.415 620 E CA 0.245 56.628 56.400 -0.028 0.000 0.689 620 E CB -1.137 28.541 29.700 -0.037 0.000 1.107 620 E HN 0.607 nan 8.360 nan 0.000 0.350 621 P HA 0.129 nan 4.420 nan 0.000 0.286 621 P C -0.694 176.610 177.300 0.007 0.000 1.292 621 P CA -0.706 62.409 63.100 0.026 0.000 0.842 621 P CB 0.900 32.659 31.700 0.099 0.000 1.207 622 N N 1.158 119.882 118.700 0.040 0.000 2.415 622 N HA 0.077 4.815 4.740 -0.004 0.000 0.246 622 N C 0.412 175.984 175.510 0.103 0.000 1.078 622 N CA -0.123 52.952 53.050 0.041 0.000 0.942 622 N CB -0.508 38.012 38.487 0.055 0.000 1.140 622 N HN 0.163 nan 8.380 nan 0.000 0.501 623 L N 2.671 123.938 121.223 0.073 0.000 2.611 623 L HA 0.169 4.506 4.340 -0.004 0.000 0.229 623 L C 1.100 178.077 176.870 0.178 0.000 1.137 623 L CA 0.609 55.530 54.840 0.136 0.000 0.901 623 L CB -0.806 41.283 42.059 0.051 0.000 1.098 623 L HN 0.674 nan 8.230 nan 0.000 0.456 624 Q N 0.655 120.519 119.800 0.106 0.000 2.320 624 Q HA 0.040 4.378 4.340 -0.004 0.000 0.201 624 Q C 0.546 176.614 176.000 0.113 0.000 0.910 624 Q CA 0.132 55.951 55.803 0.026 0.000 0.946 624 Q CB 0.274 28.955 28.738 -0.095 0.000 1.062 624 Q HN 0.511 nan 8.270 nan 0.000 0.503 625 N N -0.704 118.101 118.700 0.175 0.000 2.387 625 N HA 0.054 4.791 4.740 -0.004 0.000 0.259 625 N C -0.530 175.062 175.510 0.137 0.000 1.369 625 N CA -0.215 52.956 53.050 0.202 0.000 0.867 625 N CB 0.385 39.004 38.487 0.221 0.000 1.341 625 N HN -0.059 nan 8.380 nan 0.000 0.495 626 I N 1.970 122.559 120.570 0.031 0.000 2.618 626 I HA 0.225 4.392 4.170 -0.004 0.000 0.284 626 I C -1.793 174.099 176.117 -0.374 0.000 1.146 626 I CA -1.801 59.359 61.300 -0.234 0.000 1.425 626 I CB -0.210 37.636 38.000 -0.256 0.000 1.383 626 I HN -0.112 nan 8.210 nan 0.000 0.562 627 P HA 0.054 nan 4.420 nan 0.000 0.264 627 P C 0.646 177.771 177.300 -0.293 0.000 1.173 627 P CA 0.559 63.428 63.100 -0.385 0.000 0.761 627 P CB 0.998 32.441 31.700 -0.429 0.000 0.794 628 I N 1.119 121.562 120.570 -0.212 0.000 5.251 628 I HA 0.051 4.218 4.170 -0.004 0.000 0.340 628 I C 1.743 177.772 176.117 -0.147 0.000 1.201 628 I CA -0.039 61.135 61.300 -0.210 0.000 1.500 628 I CB 0.300 38.154 38.000 -0.245 0.000 1.636 628 I HN 0.124 nan 8.210 nan 0.000 0.561 629 R N 0.907 121.342 120.500 -0.109 0.000 2.070 629 R HA -0.015 4.322 4.340 -0.004 0.000 0.233 629 R C -0.029 176.237 176.300 -0.057 0.000 1.137 629 R CA 1.150 57.206 56.100 -0.073 0.000 0.945 629 R CB -0.298 29.974 30.300 -0.046 0.000 0.845 629 R HN 0.120 nan 8.270 nan 0.000 0.430 630 L N 0.994 122.189 121.223 -0.048 0.000 2.289 630 L HA 0.098 4.436 4.340 -0.004 0.000 0.285 630 L C 1.180 178.036 176.870 -0.023 0.000 1.049 630 L CA 0.089 54.914 54.840 -0.025 0.000 0.804 630 L CB 1.462 43.517 42.059 -0.006 0.000 1.195 630 L HN -0.067 nan 8.230 nan 0.000 0.428 631 E N 1.536 121.733 120.200 -0.004 0.000 2.118 631 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 631 E C 1.488 178.108 176.600 0.033 0.000 0.992 631 E CA 1.641 58.057 56.400 0.027 0.000 0.804 631 E CB 0.269 29.990 29.700 0.034 0.000 0.741 631 E HN 0.697 nan 8.360 nan 0.000 0.458 632 E N -0.955 119.257 120.200 0.020 0.000 2.085 632 E HA -0.122 4.225 4.350 -0.004 0.000 0.194 632 E C 2.031 178.631 176.600 0.001 0.000 0.994 632 E CA 1.453 57.863 56.400 0.018 0.000 0.801 632 E CB -0.591 29.127 29.700 0.031 0.000 0.743 632 E HN 0.409 nan 8.360 nan 0.000 0.453 633 G N 0.171 108.959 108.800 -0.021 0.000 2.453 633 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.215 633 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.215 633 G C 1.504 176.354 174.900 -0.083 0.000 1.147 633 G CA 0.292 45.351 45.100 -0.068 0.000 0.802 633 G HN 0.082 nan 8.290 nan 0.000 0.535 634 R N 0.785 121.259 120.500 -0.044 0.000 2.127 634 R HA -0.044 4.293 4.340 -0.004 0.000 0.238 634 R C 2.206 178.597 176.300 0.151 0.000 1.134 634 R CA 1.318 57.410 56.100 -0.012 0.000 0.975 634 R CB -0.177 30.122 30.300 -0.003 0.000 0.865 634 R HN 0.214 nan 8.270 nan 0.000 0.447 635 K N 0.272 120.741 120.400 0.115 0.000 2.360 635 K HA -0.115 4.203 4.320 -0.004 0.000 0.201 635 K C 1.830 178.433 176.600 0.005 0.000 1.046 635 K CA 0.669 56.946 56.287 -0.017 0.000 0.940 635 K CB -0.032 32.411 32.500 -0.094 0.000 0.748 635 K HN 0.247 nan 8.250 nan 0.000 0.465 636 I N 1.326 121.919 120.570 0.037 0.000 2.264 636 I HA -0.264 3.903 4.170 -0.004 0.000 0.248 636 I C 1.923 178.178 176.117 0.230 0.000 1.111 636 I CA 1.485 62.840 61.300 0.093 0.000 1.382 636 I CB -0.764 37.268 38.000 0.054 0.000 1.060 636 I HN 0.195 nan 8.210 nan 0.000 0.418 637 R N 0.431 121.040 120.500 0.182 0.000 2.293 637 R HA -0.141 4.197 4.340 -0.004 0.000 0.219 637 R C 1.935 178.491 176.300 0.427 0.000 1.091 637 R CA 0.564 56.831 56.100 0.279 0.000 1.004 637 R CB -0.205 30.013 30.300 -0.136 0.000 0.865 637 R HN 0.572 nan 8.270 nan 0.000 0.469 638 Q N -0.135 119.804 119.800 0.231 0.000 2.369 638 Q HA 0.009 4.347 4.340 -0.004 0.000 0.206 638 Q C 1.744 177.831 176.000 0.144 0.000 0.963 638 Q CA 1.001 56.879 55.803 0.125 0.000 0.894 638 Q CB 0.207 28.870 28.738 -0.126 0.000 0.965 638 Q HN 0.324 nan 8.270 nan 0.000 0.475 639 A N 0.141 123.054 122.820 0.155 0.000 2.208 639 A HA 0.054 4.371 4.320 -0.004 0.000 0.209 639 A C 0.068 177.583 177.584 -0.116 0.000 1.161 639 A CA 0.114 52.140 52.037 -0.018 0.000 0.782 639 A CB 0.065 18.988 19.000 -0.128 0.000 0.816 639 A HN 0.152 nan 8.150 nan 0.000 0.477 640 F N 0.523 120.587 119.950 0.191 0.000 2.371 640 F HA 0.464 4.988 4.527 -0.005 0.000 0.363 640 F C 0.362 176.264 175.800 0.169 0.000 1.122 640 F CA -0.671 57.447 58.000 0.198 0.000 1.129 640 F CB 1.349 40.560 39.000 0.351 0.000 1.173 640 F HN 0.059 nan 8.300 nan 0.000 0.489 641 V N 1.550 121.580 119.914 0.192 0.000 3.155 641 V HA 0.763 4.881 4.120 -0.004 0.000 0.313 641 V C -2.861 173.309 176.094 0.125 0.000 1.162 641 V CA -3.257 59.137 62.300 0.157 0.000 1.048 641 V CB 1.895 33.773 31.823 0.092 0.000 1.092 641 V HN 0.320 nan 8.190 nan 0.000 0.447 642 P HA 0.216 nan 4.420 nan 0.000 0.269 642 P C 0.671 177.988 177.300 0.028 0.000 1.215 642 P CA 0.314 63.496 63.100 0.138 0.000 0.780 642 P CB 0.772 32.604 31.700 0.221 0.000 0.898 643 S N -0.274 115.397 115.700 -0.049 0.000 2.562 643 S HA 0.056 4.523 4.470 -0.004 0.000 0.221 643 S C 0.466 174.893 174.600 -0.290 0.000 0.975 643 S CA 0.365 58.469 58.200 -0.159 0.000 0.918 643 S CB -0.288 62.809 63.200 -0.172 0.000 0.772 643 S HN 0.350 nan 8.310 nan 0.000 0.531 644 E N 1.898 121.850 120.200 -0.414 0.000 2.312 644 E HA 0.414 4.761 4.350 -0.004 0.000 0.267 644 E C -0.755 175.721 176.600 -0.206 0.000 0.894 644 E CA -0.536 55.547 56.400 -0.529 0.000 0.773 644 E CB 2.016 30.914 29.700 -1.337 0.000 1.241 644 E HN 0.349 nan 8.360 nan 0.000 0.432 645 S N 0.791 116.430 115.700 -0.102 0.000 2.572 645 S HA 0.122 4.589 4.470 -0.004 0.000 0.279 645 S C 0.252 174.953 174.600 0.168 0.000 1.341 645 S CA -0.264 57.956 58.200 0.034 0.000 1.043 645 S CB 0.430 63.642 63.200 0.020 0.000 0.887 645 S HN 0.549 nan 8.310 nan 0.000 0.516 646 D N -0.573 119.937 120.400 0.183 0.000 3.076 646 D HA -0.124 4.513 4.640 -0.004 0.000 0.218 646 D C -1.044 175.445 176.300 0.316 0.000 1.156 646 D CA 1.304 55.431 54.000 0.211 0.000 0.921 646 D CB -1.405 39.500 40.800 0.174 0.000 1.113 646 D HN 0.648 nan 8.370 nan 0.000 0.418 647 W N 0.099 121.402 121.300 0.006 0.000 2.576 647 W HA 0.728 5.385 4.660 -0.005 0.000 0.360 647 W C 0.572 177.107 176.519 0.027 0.000 1.109 647 W CA -0.387 56.955 57.345 -0.005 0.000 1.237 647 W CB 0.758 30.205 29.460 -0.021 0.000 1.369 647 W HN -0.187 nan 8.180 nan 0.000 0.609 648 L N 2.655 123.995 121.223 0.194 0.000 2.341 648 L HA 0.522 4.859 4.340 -0.004 0.000 0.254 648 L C -0.718 176.274 176.870 0.203 0.000 1.040 648 L CA -1.371 53.584 54.840 0.192 0.000 0.837 648 L CB 1.656 43.815 42.059 0.166 0.000 1.425 648 L HN -0.008 nan 8.230 nan 0.000 0.414 649 I N 1.293 122.010 120.570 0.244 0.000 2.353 649 I HA 0.328 4.495 4.170 -0.004 0.000 0.293 649 I C -0.765 175.545 176.117 0.320 0.000 0.992 649 I CA -0.071 61.374 61.300 0.242 0.000 1.268 649 I CB 1.184 39.324 38.000 0.233 0.000 1.387 649 I HN 0.329 nan 8.210 nan 0.000 0.478 650 F N 5.643 125.666 119.950 0.122 0.000 2.518 650 F HA 0.741 5.265 4.527 -0.004 0.000 0.323 650 F C -0.534 175.344 175.800 0.129 0.000 1.129 650 F CA -0.607 57.485 58.000 0.153 0.000 0.920 650 F CB 1.588 40.610 39.000 0.036 0.000 1.160 650 F HN 0.496 nan 8.300 nan 0.000 0.440 651 A N 4.527 127.297 122.820 -0.083 0.000 2.356 651 A HA 0.919 5.236 4.320 -0.004 0.000 0.310 651 A C -1.518 176.022 177.584 -0.073 0.000 1.075 651 A CA -0.297 51.769 52.037 0.048 0.000 0.746 651 A CB 1.025 20.120 19.000 0.159 0.000 1.221 651 A HN 1.285 nan 8.150 nan 0.000 0.443 652 A N 2.903 125.765 122.820 0.069 0.000 2.356 652 A HA 0.773 5.091 4.320 -0.004 0.000 0.310 652 A C -1.159 176.426 177.584 0.001 0.000 1.075 652 A CA -0.511 51.555 52.037 0.048 0.000 0.746 652 A CB 0.971 20.059 19.000 0.146 0.000 1.221 652 A HN 0.915 nan 8.150 nan 0.000 0.443 653 D N 1.259 121.648 120.400 -0.018 0.000 2.738 653 D HA 0.394 5.032 4.640 -0.004 0.000 0.237 653 D C -1.332 174.948 176.300 -0.033 0.000 1.123 653 D CA -0.364 53.632 54.000 -0.007 0.000 0.856 653 D CB 0.867 41.712 40.800 0.075 0.000 1.552 653 D HN 0.325 nan 8.370 nan 0.000 0.480 654 Y N 0.558 120.884 120.300 0.043 0.000 2.425 654 Y HA 0.192 4.740 4.550 -0.004 0.000 0.331 654 Y C 1.333 177.242 175.900 0.015 0.000 1.157 654 Y CA 0.135 58.245 58.100 0.016 0.000 1.372 654 Y CB 1.145 39.600 38.460 -0.008 0.000 1.253 654 Y HN 0.314 nan 8.280 nan 0.000 0.536 655 S N 4.572 120.379 115.700 0.179 0.000 2.430 655 S HA 0.144 4.611 4.470 -0.004 0.000 0.289 655 S C -0.317 174.335 174.600 0.087 0.000 1.143 655 S CA -0.719 57.553 58.200 0.119 0.000 1.067 655 S CB 0.036 63.293 63.200 0.095 0.000 0.964 655 S HN 0.718 nan 8.310 nan 0.000 0.485 656 Q N 2.864 122.725 119.800 0.102 0.000 2.435 656 Q HA -0.226 4.112 4.340 -0.004 0.000 0.312 656 Q C 0.689 176.647 176.000 -0.071 0.000 1.333 656 Q CA 0.755 56.609 55.803 0.086 0.000 0.883 656 Q CB -2.145 26.697 28.738 0.173 0.000 1.170 656 Q HN 0.912 nan 8.270 nan 0.000 0.443 657 I N -0.482 120.047 120.570 -0.069 0.000 2.361 657 I HA -0.284 3.884 4.170 -0.004 0.000 0.251 657 I C 1.681 177.679 176.117 -0.197 0.000 1.133 657 I CA 1.640 62.822 61.300 -0.198 0.000 1.413 657 I CB 0.350 38.177 38.000 -0.288 0.000 1.073 657 I HN 0.209 nan 8.210 nan 0.000 0.424 658 E N 0.822 120.956 120.200 -0.110 0.000 2.077 658 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 658 E C 2.086 178.655 176.600 -0.052 0.000 0.989 658 E CA 1.341 57.691 56.400 -0.083 0.000 0.800 658 E CB -0.307 29.358 29.700 -0.058 0.000 0.746 658 E HN 0.479 nan 8.360 nan 0.000 0.452 659 L N 0.057 121.287 121.223 0.012 0.000 2.217 659 L HA -0.042 4.295 4.340 -0.004 0.000 0.211 659 L C 2.306 179.118 176.870 -0.097 0.000 1.107 659 L CA 0.794 55.687 54.840 0.088 0.000 0.783 659 L CB -0.141 42.118 42.059 0.333 0.000 0.919 659 L HN 0.037 nan 8.230 nan 0.000 0.442 660 R N -0.782 119.420 120.500 -0.497 0.000 2.073 660 R HA -0.089 4.249 4.340 -0.004 0.000 0.229 660 R C 2.267 178.399 176.300 -0.279 0.000 1.120 660 R CA 0.922 56.595 56.100 -0.711 0.000 0.967 660 R CB -0.348 29.480 30.300 -0.786 0.000 0.862 660 R HN 0.121 nan 8.270 nan 0.000 0.436 661 V N 1.460 121.241 119.914 -0.223 0.000 2.343 661 V HA -0.225 3.892 4.120 -0.004 0.000 0.247 661 V C 2.155 178.194 176.094 -0.090 0.000 1.051 661 V CA 1.498 63.711 62.300 -0.144 0.000 1.036 661 V CB -0.398 31.330 31.823 -0.159 0.000 0.654 661 V HN 0.253 nan 8.190 nan 0.000 0.451 662 L N 0.974 122.132 121.223 -0.108 0.000 2.046 662 L HA -0.074 4.264 4.340 -0.004 0.000 0.208 662 L C 2.427 179.238 176.870 -0.097 0.000 1.077 662 L CA 2.384 57.135 54.840 -0.148 0.000 0.747 662 L CB -0.992 41.021 42.059 -0.077 0.000 0.896 662 L HN 0.212 nan 8.230 nan 0.000 0.432 663 A N -1.200 121.625 122.820 0.008 0.000 1.902 663 A HA -0.312 4.005 4.320 -0.004 0.000 0.217 663 A C 2.287 179.894 177.584 0.038 0.000 1.181 663 A CA 1.873 53.956 52.037 0.076 0.000 0.623 663 A CB -1.083 18.047 19.000 0.218 0.000 0.818 663 A HN 0.756 nan 8.150 nan 0.000 0.443 664 H N 0.777 119.806 119.070 -0.069 0.000 2.293 664 H HA -0.102 4.452 4.556 -0.005 0.000 0.300 664 H C 1.873 177.153 175.328 -0.079 0.000 1.082 664 H CA 2.238 58.245 56.048 -0.069 0.000 1.308 664 H CB -0.323 29.382 29.762 -0.095 0.000 1.375 664 H HN 0.535 nan 8.280 nan 0.000 0.495 665 I N -1.667 118.825 120.570 -0.130 0.000 2.315 665 I HA 0.002 4.170 4.170 -0.004 0.000 0.248 665 I C 2.373 178.373 176.117 -0.195 0.000 1.117 665 I CA 1.527 62.706 61.300 -0.200 0.000 1.404 665 I CB -0.564 37.318 38.000 -0.196 0.000 1.071 665 I HN 0.314 nan 8.210 nan 0.000 0.419 666 A N 0.422 123.112 122.820 -0.217 0.000 2.072 666 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 666 A C 1.242 178.818 177.584 -0.014 0.000 1.156 666 A CA 0.558 52.552 52.037 -0.073 0.000 0.701 666 A CB -0.529 18.440 19.000 -0.053 0.000 0.816 666 A HN 0.618 nan 8.150 nan 0.000 0.458 667 E N 0.439 120.607 120.200 -0.054 0.000 2.297 667 E HA -0.184 4.164 4.350 -0.004 0.000 0.228 667 E C -0.650 175.966 176.600 0.026 0.000 1.213 667 E CA 0.629 57.010 56.400 -0.031 0.000 0.712 667 E CB -1.311 28.360 29.700 -0.049 0.000 1.202 667 E HN 0.731 nan 8.360 nan 0.000 0.376 668 D N 0.659 121.094 120.400 0.059 0.000 2.325 668 D HA -0.002 4.635 4.640 -0.004 0.000 0.251 668 D C 0.794 177.154 176.300 0.100 0.000 1.196 668 D CA -0.246 53.817 54.000 0.105 0.000 0.866 668 D CB 0.747 41.648 40.800 0.168 0.000 1.101 668 D HN 0.034 nan 8.370 nan 0.000 0.476 669 D N 3.492 123.935 120.400 0.070 0.000 2.123 669 D HA -0.213 4.425 4.640 -0.004 0.000 0.196 669 D C 1.473 177.809 176.300 0.059 0.000 0.992 669 D CA 1.014 55.044 54.000 0.051 0.000 0.833 669 D CB 0.051 40.865 40.800 0.022 0.000 0.954 669 D HN 0.483 nan 8.370 nan 0.000 0.455 670 N N 0.401 119.140 118.700 0.065 0.000 2.120 670 N HA -0.128 4.609 4.740 -0.004 0.000 0.188 670 N C 1.723 177.332 175.510 0.165 0.000 1.024 670 N CA 0.516 53.595 53.050 0.049 0.000 0.852 670 N CB -0.339 38.080 38.487 -0.112 0.000 1.003 670 N HN 0.060 nan 8.380 nan 0.000 0.424 671 L N 0.412 121.804 121.223 0.282 0.000 2.056 671 L HA 0.080 4.417 4.340 -0.004 0.000 0.207 671 L C 2.163 179.119 176.870 0.143 0.000 1.078 671 L CA 1.431 56.376 54.840 0.175 0.000 0.749 671 L CB -0.550 41.566 42.059 0.096 0.000 0.901 671 L HN 0.247 nan 8.230 nan 0.000 0.433 672 M N -1.028 118.670 119.600 0.163 0.000 2.086 672 M HA -0.210 4.267 4.480 -0.004 0.000 0.261 672 M C 2.173 178.553 176.300 0.133 0.000 1.067 672 M CA 1.925 57.331 55.300 0.177 0.000 1.116 672 M CB -0.481 32.189 32.600 0.117 0.000 1.348 672 M HN 0.242 nan 8.290 nan 0.000 0.407 673 E N 0.935 121.181 120.200 0.076 0.000 2.085 673 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 673 E C 1.820 178.427 176.600 0.011 0.000 0.994 673 E CA 1.928 58.352 56.400 0.040 0.000 0.801 673 E CB -0.188 29.521 29.700 0.016 0.000 0.743 673 E HN 0.399 nan 8.360 nan 0.000 0.453 674 A N -0.255 122.542 122.820 -0.039 0.000 1.883 674 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 674 A C 2.061 179.528 177.584 -0.195 0.000 1.186 674 A CA 1.669 53.607 52.037 -0.165 0.000 0.624 674 A CB -0.978 17.844 19.000 -0.296 0.000 0.822 674 A HN 0.383 nan 8.150 nan 0.000 0.444 675 F N -0.378 119.580 119.950 0.013 0.000 2.325 675 F HA 0.019 4.543 4.527 -0.004 0.000 0.299 675 F C 2.453 178.258 175.800 0.010 0.000 1.090 675 F CA 1.098 59.100 58.000 0.005 0.000 1.392 675 F CB -0.317 38.684 39.000 0.002 0.000 1.053 675 F HN 0.111 nan 8.300 nan 0.000 0.521 676 R N -0.099 120.503 120.500 0.170 0.000 2.148 676 R HA -0.051 4.286 4.340 -0.004 0.000 0.227 676 R C 1.823 178.165 176.300 0.070 0.000 1.103 676 R CA 0.919 57.083 56.100 0.107 0.000 0.983 676 R CB -0.187 30.160 30.300 0.078 0.000 0.874 676 R HN 0.229 nan 8.270 nan 0.000 0.451 677 R N 0.279 120.807 120.500 0.046 0.000 2.317 677 R HA -0.010 4.327 4.340 -0.004 0.000 0.208 677 R C -0.138 176.178 176.300 0.027 0.000 0.914 677 R CA 0.194 56.308 56.100 0.023 0.000 1.060 677 R CB 0.099 30.397 30.300 -0.004 0.000 1.015 677 R HN 0.052 nan 8.270 nan 0.000 0.498 678 D N 0.543 120.980 120.400 0.061 0.000 2.708 678 D HA -0.160 4.478 4.640 -0.004 0.000 0.236 678 D C -1.032 175.281 176.300 0.022 0.000 1.146 678 D CA 0.398 54.446 54.000 0.079 0.000 0.662 678 D CB -0.685 40.157 40.800 0.071 0.000 1.059 678 D HN -0.051 nan 8.370 nan 0.000 0.428 679 L N 0.948 122.147 121.223 -0.041 0.000 2.453 679 L HA 0.272 4.609 4.340 -0.004 0.000 0.261 679 L C 0.984 177.796 176.870 -0.098 0.000 1.179 679 L CA 0.043 54.837 54.840 -0.076 0.000 0.813 679 L CB 0.659 42.648 42.059 -0.116 0.000 1.110 679 L HN 0.145 nan 8.230 nan 0.000 0.466 680 D N 1.621 121.975 120.400 -0.076 0.000 2.342 680 D HA 0.009 4.647 4.640 -0.004 0.000 0.260 680 D C 1.161 177.365 176.300 -0.160 0.000 1.278 680 D CA -0.315 53.635 54.000 -0.084 0.000 0.910 680 D CB 0.722 41.502 40.800 -0.033 0.000 1.079 680 D HN 0.423 nan 8.370 nan 0.000 0.496 681 I N 2.690 123.092 120.570 -0.281 0.000 2.567 681 I HA -0.185 3.982 4.170 -0.004 0.000 0.257 681 I C 1.640 177.599 176.117 -0.262 0.000 1.184 681 I CA 1.044 62.126 61.300 -0.364 0.000 1.451 681 I CB -0.685 37.019 38.000 -0.493 0.000 1.089 681 I HN 0.348 nan 8.210 nan 0.000 0.441 682 H N 0.801 119.813 119.070 -0.097 0.000 2.403 682 H HA 0.067 4.621 4.556 -0.004 0.000 0.298 682 H C 2.191 177.484 175.328 -0.059 0.000 1.059 682 H CA 1.808 57.793 56.048 -0.105 0.000 1.363 682 H CB -0.731 28.965 29.762 -0.110 0.000 1.410 682 H HN 0.349 nan 8.280 nan 0.000 0.528 683 T N 1.188 115.778 114.554 0.061 0.000 2.777 683 T HA -0.121 4.226 4.350 -0.004 0.000 0.266 683 T C 2.105 176.812 174.700 0.013 0.000 1.040 683 T CA 1.612 63.734 62.100 0.037 0.000 1.141 683 T CB 0.111 68.989 68.868 0.017 0.000 0.868 683 T HN 0.164 nan 8.240 nan 0.000 0.444 684 K N 1.336 121.723 120.400 -0.021 0.000 2.057 684 K HA -0.060 4.257 4.320 -0.004 0.000 0.207 684 K C 2.208 178.814 176.600 0.010 0.000 1.049 684 K CA 1.744 58.015 56.287 -0.027 0.000 0.931 684 K CB -0.977 31.481 32.500 -0.069 0.000 0.714 684 K HN 0.199 nan 8.250 nan 0.000 0.440 685 T N 0.444 115.022 114.554 0.041 0.000 2.788 685 T HA -0.057 4.291 4.350 -0.004 0.000 0.268 685 T C 1.780 176.455 174.700 -0.042 0.000 1.044 685 T CA 1.307 63.461 62.100 0.089 0.000 1.139 685 T CB -0.481 68.454 68.868 0.111 0.000 0.867 685 T HN 0.406 nan 8.240 nan 0.000 0.454 686 A N 1.573 124.381 122.820 -0.021 0.000 1.877 686 A HA -0.089 4.229 4.320 -0.004 0.000 0.216 686 A C 2.324 179.935 177.584 0.045 0.000 1.186 686 A CA 1.653 53.699 52.037 0.016 0.000 0.620 686 A CB -0.726 18.375 19.000 0.169 0.000 0.822 686 A HN 0.464 nan 8.150 nan 0.000 0.443 687 M N -0.500 119.120 119.600 0.033 0.000 2.108 687 M HA -0.185 4.292 4.480 -0.004 0.000 0.261 687 M C 1.547 177.828 176.300 -0.032 0.000 1.066 687 M CA 1.771 57.084 55.300 0.021 0.000 1.107 687 M CB -0.576 32.021 32.600 -0.005 0.000 1.356 687 M HN 0.336 nan 8.290 nan 0.000 0.406 688 D N 0.662 121.003 120.400 -0.097 0.000 2.085 688 D HA -0.082 4.555 4.640 -0.004 0.000 0.199 688 D C 1.934 178.121 176.300 -0.188 0.000 0.981 688 D CA 1.483 55.381 54.000 -0.171 0.000 0.834 688 D CB -0.448 40.180 40.800 -0.287 0.000 0.992 688 D HN 0.524 nan 8.370 nan 0.000 0.457 689 I N -2.302 118.103 120.570 -0.275 0.000 2.394 689 I HA -0.133 4.034 4.170 -0.004 0.000 0.251 689 I C 1.325 177.240 176.117 -0.337 0.000 1.136 689 I CA 1.242 62.323 61.300 -0.366 0.000 1.425 689 I CB -0.388 37.262 38.000 -0.583 0.000 1.079 689 I HN -0.218 nan 8.210 nan 0.000 0.425 690 F N 1.479 121.400 119.950 -0.049 0.000 2.727 690 F HA 0.283 4.808 4.527 -0.004 0.000 0.302 690 F C 0.763 176.550 175.800 -0.021 0.000 1.097 690 F CA -0.670 57.309 58.000 -0.034 0.000 1.330 690 F CB -0.656 38.307 39.000 -0.061 0.000 1.084 690 F HN 0.155 nan 8.300 nan 0.000 0.578 691 Q N 0.519 120.375 119.800 0.094 0.000 2.452 691 Q HA -0.135 4.203 4.340 -0.004 0.000 0.318 691 Q C -0.530 175.503 176.000 0.055 0.000 1.386 691 Q CA 0.526 56.357 55.803 0.047 0.000 0.872 691 Q CB -1.955 26.808 28.738 0.043 0.000 1.151 691 Q HN 0.338 nan 8.270 nan 0.000 0.417 692 V N -3.647 116.302 119.914 0.059 0.000 3.158 692 V HA 0.881 4.998 4.120 -0.004 0.000 0.311 692 V C 0.333 176.440 176.094 0.021 0.000 1.181 692 V CA -0.429 61.896 62.300 0.042 0.000 1.054 692 V CB 2.203 34.059 31.823 0.055 0.000 1.085 692 V HN 0.342 nan 8.190 nan 0.000 0.446 693 S N -0.715 114.992 115.700 0.011 0.000 2.632 693 S HA 0.340 4.808 4.470 -0.004 0.000 0.271 693 S C 0.904 175.507 174.600 0.005 0.000 1.260 693 S CA 0.420 58.621 58.200 0.002 0.000 1.010 693 S CB 1.210 64.408 63.200 -0.002 0.000 0.965 693 S HN 1.102 nan 8.310 nan 0.000 0.534 694 E N 0.618 120.818 120.200 -0.000 0.000 2.219 694 E HA -0.253 4.094 4.350 -0.004 0.000 0.198 694 E C 0.611 177.212 176.600 0.001 0.000 0.998 694 E CA 1.739 58.140 56.400 0.001 0.000 0.818 694 E CB -0.218 29.480 29.700 -0.005 0.000 0.741 694 E HN 0.741 nan 8.360 nan 0.000 0.477 695 D N 0.144 120.543 120.400 -0.002 0.000 2.317 695 D HA -0.086 4.551 4.640 -0.004 0.000 0.211 695 D C 1.065 177.361 176.300 -0.006 0.000 0.966 695 D CA 0.683 54.680 54.000 -0.004 0.000 0.876 695 D CB 0.060 40.857 40.800 -0.006 0.000 0.927 695 D HN 0.432 nan 8.370 nan 0.000 0.519 696 E N 0.416 120.614 120.200 -0.003 0.000 2.474 696 E HA 0.050 4.398 4.350 -0.004 0.000 0.194 696 E C 0.279 176.873 176.600 -0.010 0.000 1.041 696 E CA -0.076 56.319 56.400 -0.008 0.000 0.874 696 E CB 0.914 30.613 29.700 -0.003 0.000 0.914 696 E HN -0.024 nan 8.360 nan 0.000 0.498 697 V N 3.478 123.393 119.914 0.003 0.000 2.421 697 V HA -0.010 4.108 4.120 -0.004 0.000 0.271 697 V C 0.773 176.861 176.094 -0.011 0.000 1.031 697 V CA 0.064 62.370 62.300 0.010 0.000 1.032 697 V CB 0.129 31.971 31.823 0.033 0.000 1.009 697 V HN 0.228 nan 8.190 nan 0.000 0.477 698 T N 3.735 118.267 114.554 -0.038 0.000 2.849 698 T HA 0.325 4.672 4.350 -0.004 0.000 0.284 698 T C -1.641 173.039 174.700 -0.033 0.000 1.004 698 T CA -1.808 60.266 62.100 -0.044 0.000 1.021 698 T CB 1.453 70.278 68.868 -0.071 0.000 1.013 698 T HN 0.354 nan 8.240 nan 0.000 0.527 699 P HA -0.102 nan 4.420 nan 0.000 0.215 699 P C 1.538 178.822 177.300 -0.026 0.000 1.153 699 P CA 0.935 64.022 63.100 -0.021 0.000 0.853 699 P CB 0.000 31.688 31.700 -0.020 0.000 0.788 700 N N -1.204 117.471 118.700 -0.041 0.000 2.270 700 N HA -0.083 4.655 4.740 -0.004 0.000 0.181 700 N C 1.645 177.122 175.510 -0.054 0.000 1.016 700 N CA 0.902 53.924 53.050 -0.046 0.000 0.870 700 N CB -0.211 38.243 38.487 -0.055 0.000 0.979 700 N HN 0.111 nan 8.380 nan 0.000 0.431 701 M N 0.352 119.903 119.600 -0.082 0.000 2.132 701 M HA -0.129 4.348 4.480 -0.004 0.000 0.263 701 M C 2.396 178.752 176.300 0.092 0.000 1.065 701 M CA 1.238 56.497 55.300 -0.068 0.000 1.122 701 M CB -0.203 32.316 32.600 -0.135 0.000 1.365 701 M HN 0.086 nan 8.290 nan 0.000 0.411 702 R N 0.276 120.801 120.500 0.042 0.000 2.096 702 R HA -0.165 4.172 4.340 -0.004 0.000 0.235 702 R C 2.274 178.561 176.300 -0.021 0.000 1.127 702 R CA 1.557 57.678 56.100 0.037 0.000 0.968 702 R CB -0.178 30.139 30.300 0.029 0.000 0.861 702 R HN 0.264 nan 8.270 nan 0.000 0.440 703 R N 0.005 120.488 120.500 -0.029 0.000 2.081 703 R HA -0.139 4.198 4.340 -0.004 0.000 0.235 703 R C 2.142 178.406 176.300 -0.059 0.000 1.131 703 R CA 1.636 57.701 56.100 -0.058 0.000 0.960 703 R CB 0.004 30.284 30.300 -0.032 0.000 0.856 703 R HN 0.284 nan 8.270 nan 0.000 0.436 704 Q N -0.023 119.771 119.800 -0.011 0.000 2.079 704 Q HA -0.095 4.242 4.340 -0.004 0.000 0.200 704 Q C 2.115 178.080 176.000 -0.058 0.000 0.974 704 Q CA 1.623 57.428 55.803 0.002 0.000 0.840 704 Q CB -0.350 28.428 28.738 0.067 0.000 0.898 704 Q HN 0.430 nan 8.270 nan 0.000 0.430 705 A N 1.590 124.387 122.820 -0.038 0.000 1.908 705 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 705 A C 2.157 179.646 177.584 -0.159 0.000 1.181 705 A CA 1.891 53.866 52.037 -0.104 0.000 0.627 705 A CB -0.488 18.493 19.000 -0.031 0.000 0.818 705 A HN 0.325 nan 8.150 nan 0.000 0.445 706 K N -0.304 119.931 120.400 -0.275 0.000 2.063 706 K HA -0.107 4.210 4.320 -0.004 0.000 0.208 706 K C 2.095 178.421 176.600 -0.457 0.000 1.048 706 K CA 1.310 57.197 56.287 -0.667 0.000 0.928 706 K CB -0.338 31.665 32.500 -0.828 0.000 0.713 706 K HN 0.367 nan 8.250 nan 0.000 0.442 707 A N 0.485 123.186 122.820 -0.198 0.000 1.969 707 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 707 A C 2.180 179.735 177.584 -0.049 0.000 1.169 707 A CA 1.458 53.459 52.037 -0.060 0.000 0.635 707 A CB -0.431 18.556 19.000 -0.023 0.000 0.810 707 A HN 0.179 nan 8.150 nan 0.000 0.445 708 V N 0.803 120.653 119.914 -0.108 0.000 2.307 708 V HA -0.226 3.891 4.120 -0.004 0.000 0.245 708 V C 2.297 178.261 176.094 -0.216 0.000 1.045 708 V CA 1.986 64.197 62.300 -0.147 0.000 1.024 708 V CB -0.946 30.779 31.823 -0.163 0.000 0.651 708 V HN 0.527 nan 8.190 nan 0.000 0.449 709 N N 0.174 118.755 118.700 -0.198 0.000 2.104 709 N HA -0.140 4.598 4.740 -0.004 0.000 0.190 709 N C 1.696 177.210 175.510 0.006 0.000 1.024 709 N CA 1.755 54.705 53.050 -0.167 0.000 0.853 709 N CB -0.421 37.949 38.487 -0.195 0.000 1.008 709 N HN 0.560 nan 8.380 nan 0.000 0.424 710 F N 0.239 120.242 119.950 0.089 0.000 2.615 710 F HA 0.095 4.619 4.527 -0.004 0.000 0.297 710 F C 2.383 178.329 175.800 0.243 0.000 1.124 710 F CA -0.188 57.936 58.000 0.207 0.000 1.451 710 F CB -0.130 39.093 39.000 0.372 0.000 1.103 710 F HN 0.070 nan 8.300 nan 0.000 0.569 711 G N 2.205 111.154 108.800 0.249 0.000 2.529 711 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.219 711 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.219 711 G C 1.597 176.591 174.900 0.157 0.000 1.177 711 G CA 1.386 46.580 45.100 0.155 0.000 0.773 711 G HN 0.365 nan 8.290 nan 0.000 0.573 712 I N 0.019 120.641 120.570 0.087 0.000 2.394 712 I HA -0.037 4.131 4.170 -0.004 0.000 0.251 712 I C 2.554 178.744 176.117 0.121 0.000 1.136 712 I CA 0.870 62.230 61.300 0.100 0.000 1.425 712 I CB -1.533 36.521 38.000 0.090 0.000 1.079 712 I HN 0.099 nan 8.210 nan 0.000 0.425 713 V N 1.050 121.049 119.914 0.143 0.000 2.307 713 V HA -0.276 3.841 4.120 -0.004 0.000 0.245 713 V C 2.587 178.669 176.094 -0.020 0.000 1.045 713 V CA 1.931 64.261 62.300 0.051 0.000 1.024 713 V CB -1.038 30.804 31.823 0.032 0.000 0.651 713 V HN 0.254 nan 8.190 nan 0.000 0.449 714 Y N 0.716 121.045 120.300 0.047 0.000 2.293 714 Y HA 0.204 4.751 4.550 -0.004 0.000 0.291 714 Y C 1.948 177.863 175.900 0.025 0.000 1.137 714 Y CA 1.194 59.312 58.100 0.031 0.000 1.202 714 Y CB -0.316 38.174 38.460 0.050 0.000 0.990 714 Y HN 0.397 nan 8.280 nan 0.000 0.537 715 G N 1.075 109.976 108.800 0.169 0.000 2.255 715 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.239 715 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.239 715 G C 0.013 174.961 174.900 0.081 0.000 1.083 715 G CA 0.104 45.244 45.100 0.065 0.000 0.826 715 G HN 0.476 nan 8.290 nan 0.000 0.493 716 I N -1.333 119.312 120.570 0.124 0.000 2.664 716 I HA 0.859 5.026 4.170 -0.004 0.000 0.308 716 I C 0.721 176.904 176.117 0.110 0.000 0.984 716 I CA -0.402 60.968 61.300 0.117 0.000 1.213 716 I CB 1.742 39.807 38.000 0.109 0.000 1.379 716 I HN 0.345 nan 8.210 nan 0.000 0.501 717 S N 1.566 117.346 115.700 0.134 0.000 2.713 717 S HA 0.197 4.664 4.470 -0.004 0.000 0.277 717 S C 0.647 175.378 174.600 0.218 0.000 1.168 717 S CA 0.129 58.433 58.200 0.174 0.000 0.994 717 S CB 1.205 64.518 63.200 0.188 0.000 1.054 717 S HN 0.866 nan 8.310 nan 0.000 0.555 718 D N -0.406 120.151 120.400 0.262 0.000 2.221 718 D HA -0.202 4.435 4.640 -0.004 0.000 0.204 718 D C 1.243 177.647 176.300 0.173 0.000 0.982 718 D CA 1.340 55.449 54.000 0.182 0.000 0.857 718 D CB -0.574 40.311 40.800 0.142 0.000 0.934 718 D HN 0.575 nan 8.370 nan 0.000 0.475 719 Y N 1.203 121.552 120.300 0.082 0.000 2.133 719 Y HA 0.061 4.609 4.550 -0.004 0.000 0.287 719 Y C 2.941 178.877 175.900 0.060 0.000 1.134 719 Y CA 1.417 59.561 58.100 0.073 0.000 1.133 719 Y CB -1.013 37.499 38.460 0.087 0.000 0.987 719 Y HN 0.148 nan 8.280 nan 0.000 0.502 720 G N -0.126 108.824 108.800 0.250 0.000 2.440 720 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.218 720 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.218 720 G C 1.609 176.566 174.900 0.096 0.000 1.154 720 G CA 1.037 46.223 45.100 0.143 0.000 0.767 720 G HN 0.346 nan 8.290 nan 0.000 0.552 721 L N 1.091 122.373 121.223 0.097 0.000 2.450 721 L HA 0.238 4.576 4.340 -0.004 0.000 0.224 721 L C 2.692 179.609 176.870 0.078 0.000 1.149 721 L CA 1.490 56.376 54.840 0.076 0.000 0.816 721 L CB -0.330 41.775 42.059 0.077 0.000 0.932 721 L HN 0.242 nan 8.230 nan 0.000 0.449 722 A N -1.743 121.121 122.820 0.074 0.000 1.901 722 A HA -0.071 4.246 4.320 -0.004 0.000 0.210 722 A C 2.125 179.744 177.584 0.059 0.000 1.208 722 A CA 0.606 52.676 52.037 0.054 0.000 0.644 722 A CB -0.526 18.487 19.000 0.021 0.000 0.863 722 A HN 0.422 nan 8.150 nan 0.000 0.454 723 Q N 0.289 120.132 119.800 0.071 0.000 2.439 723 Q HA -0.155 4.182 4.340 -0.004 0.000 0.211 723 Q C 0.915 176.941 176.000 0.045 0.000 0.978 723 Q CA 1.265 57.107 55.803 0.064 0.000 0.897 723 Q CB -0.170 28.615 28.738 0.077 0.000 0.956 723 Q HN 0.664 nan 8.270 nan 0.000 0.483 724 N N -0.409 118.314 118.700 0.039 0.000 2.420 724 N HA 0.032 4.769 4.740 -0.004 0.000 0.185 724 N C 1.659 177.189 175.510 0.035 0.000 1.033 724 N CA 0.405 53.467 53.050 0.020 0.000 0.879 724 N CB -0.180 38.304 38.487 -0.005 0.000 1.071 724 N HN 0.206 nan 8.380 nan 0.000 0.437 725 L N 1.255 122.513 121.223 0.057 0.000 2.622 725 L HA 0.055 4.392 4.340 -0.004 0.000 0.233 725 L C -0.291 176.622 176.870 0.073 0.000 1.156 725 L CA 0.125 55.013 54.840 0.081 0.000 0.866 725 L CB -0.798 41.347 42.059 0.143 0.000 0.980 725 L HN 0.132 nan 8.230 nan 0.000 0.448 726 N N 0.592 119.326 118.700 0.056 0.000 2.710 726 N HA -0.216 4.521 4.740 -0.004 0.000 0.249 726 N C -0.148 175.391 175.510 0.047 0.000 1.059 726 N CA 1.152 54.230 53.050 0.048 0.000 0.720 726 N CB -1.214 37.299 38.487 0.043 0.000 0.983 726 N HN 0.619 nan 8.380 nan 0.000 0.544 727 I N -5.159 115.440 120.570 0.049 0.000 3.654 727 I HA 0.632 4.800 4.170 -0.004 0.000 0.278 727 I C 0.647 176.764 176.117 0.001 0.000 1.193 727 I CA -1.112 60.208 61.300 0.033 0.000 1.087 727 I CB 1.339 39.371 38.000 0.054 0.000 1.372 727 I HN 0.022 nan 8.210 nan 0.000 0.507 728 S N 0.356 116.037 115.700 -0.032 0.000 2.610 728 S HA 0.380 4.847 4.470 -0.004 0.000 0.273 728 S C 0.688 175.236 174.600 -0.086 0.000 1.274 728 S CA -0.595 57.572 58.200 -0.056 0.000 1.023 728 S CB 1.704 64.866 63.200 -0.064 0.000 0.962 728 S HN 0.637 nan 8.310 nan 0.000 0.523 729 R N 1.241 121.671 120.500 -0.116 0.000 2.127 729 R HA -0.014 4.323 4.340 -0.004 0.000 0.238 729 R C 2.011 178.216 176.300 -0.158 0.000 1.134 729 R CA 1.721 57.710 56.100 -0.185 0.000 0.975 729 R CB -0.790 29.321 30.300 -0.316 0.000 0.865 729 R HN 0.739 nan 8.270 nan 0.000 0.447 730 K N 1.103 121.423 120.400 -0.133 0.000 2.076 730 K HA -0.042 4.275 4.320 -0.004 0.000 0.204 730 K C 1.582 178.091 176.600 -0.151 0.000 1.051 730 K CA 1.546 57.763 56.287 -0.118 0.000 0.949 730 K CB 0.039 32.481 32.500 -0.096 0.000 0.726 730 K HN 0.264 nan 8.250 nan 0.000 0.443 731 E N -0.129 119.956 120.200 -0.191 0.000 2.072 731 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 731 E C 1.976 178.318 176.600 -0.430 0.000 0.985 731 E CA 0.996 57.185 56.400 -0.350 0.000 0.801 731 E CB -0.207 29.299 29.700 -0.323 0.000 0.750 731 E HN 0.405 nan 8.360 nan 0.000 0.452 732 A N 1.672 124.371 122.820 -0.202 0.000 1.883 732 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 732 A C 2.339 179.901 177.584 -0.038 0.000 1.186 732 A CA 1.783 53.783 52.037 -0.060 0.000 0.624 732 A CB -0.577 18.422 19.000 -0.003 0.000 0.822 732 A HN 0.281 nan 8.150 nan 0.000 0.444 733 A N -1.131 121.655 122.820 -0.057 0.000 2.235 733 A HA 0.117 4.434 4.320 -0.004 0.000 0.208 733 A C 1.725 179.301 177.584 -0.014 0.000 1.172 733 A CA 1.215 53.250 52.037 -0.003 0.000 0.786 733 A CB -0.348 18.656 19.000 0.006 0.000 0.804 733 A HN 0.685 nan 8.150 nan 0.000 0.479 734 E N -1.418 118.715 120.200 -0.112 0.000 2.276 734 E HA 0.017 4.364 4.350 -0.004 0.000 0.193 734 E C 0.939 177.522 176.600 -0.028 0.000 0.983 734 E CA 0.273 56.605 56.400 -0.112 0.000 0.861 734 E CB -0.029 29.535 29.700 -0.227 0.000 0.817 734 E HN 0.501 nan 8.360 nan 0.000 0.485 735 F N 1.341 121.298 119.950 0.012 0.000 2.293 735 F HA -0.015 4.509 4.527 -0.005 0.000 0.297 735 F C 2.208 177.978 175.800 -0.051 0.000 1.089 735 F CA 0.627 58.616 58.000 -0.018 0.000 1.377 735 F CB -0.602 38.382 39.000 -0.026 0.000 1.051 735 F HN 0.138 nan 8.300 nan 0.000 0.511 736 I N -1.315 119.314 120.570 0.098 0.000 2.264 736 I HA -0.264 3.903 4.170 -0.004 0.000 0.248 736 I C 2.204 178.268 176.117 -0.089 0.000 1.111 736 I CA 2.024 63.246 61.300 -0.131 0.000 1.382 736 I CB -0.831 37.103 38.000 -0.109 0.000 1.060 736 I HN 0.219 nan 8.210 nan 0.000 0.418 737 E N 1.223 121.496 120.200 0.122 0.000 2.110 737 E HA -0.208 4.139 4.350 -0.004 0.000 0.193 737 E C 2.294 179.000 176.600 0.177 0.000 0.988 737 E CA 0.839 57.374 56.400 0.224 0.000 0.804 737 E CB 0.069 29.869 29.700 0.167 0.000 0.745 737 E HN 0.421 nan 8.360 nan 0.000 0.458 738 R N -0.237 120.342 120.500 0.131 0.000 2.092 738 R HA -0.146 4.191 4.340 -0.004 0.000 0.231 738 R C 2.167 178.495 176.300 0.047 0.000 1.119 738 R CA 1.128 57.279 56.100 0.085 0.000 0.970 738 R CB -1.034 29.324 30.300 0.097 0.000 0.864 738 R HN 0.399 nan 8.270 nan 0.000 0.440 739 Y N 0.545 120.799 120.300 -0.076 0.000 2.200 739 Y HA -0.182 4.365 4.550 -0.004 0.000 0.290 739 Y C 1.813 177.754 175.900 0.067 0.000 1.137 739 Y CA 1.359 59.424 58.100 -0.058 0.000 1.163 739 Y CB -0.328 38.002 38.460 -0.217 0.000 0.988 739 Y HN -0.156 nan 8.280 nan 0.000 0.518 740 F N 0.978 121.113 119.950 0.309 0.000 2.293 740 F HA -0.098 4.426 4.527 -0.004 0.000 0.300 740 F C 2.183 178.007 175.800 0.040 0.000 1.086 740 F CA 1.342 59.466 58.000 0.206 0.000 1.375 740 F CB -0.735 38.392 39.000 0.213 0.000 1.045 740 F HN 0.192 nan 8.300 nan 0.000 0.516 741 E N -0.658 119.636 120.200 0.157 0.000 2.152 741 E HA -0.116 4.231 4.350 -0.004 0.000 0.192 741 E C 2.203 178.735 176.600 -0.114 0.000 0.983 741 E CA 1.352 57.771 56.400 0.032 0.000 0.818 741 E CB -0.207 29.502 29.700 0.014 0.000 0.758 741 E HN 0.227 nan 8.360 nan 0.000 0.467 742 S N 0.065 115.602 115.700 -0.272 0.000 2.446 742 S HA 0.037 4.504 4.470 -0.004 0.000 0.225 742 S C 0.319 174.379 174.600 -0.901 0.000 1.016 742 S CA 0.551 58.369 58.200 -0.637 0.000 0.943 742 S CB 0.175 62.843 63.200 -0.887 0.000 0.786 742 S HN 0.108 nan 8.310 nan 0.000 0.508 743 F N 1.508 121.319 119.950 -0.231 0.000 2.523 743 F HA 0.362 4.887 4.527 -0.004 0.000 0.322 743 F C -1.904 173.922 175.800 0.045 0.000 1.361 743 F CA -2.421 55.479 58.000 -0.167 0.000 1.151 743 F CB 1.057 39.814 39.000 -0.405 0.000 1.391 743 F HN -0.024 nan 8.300 nan 0.000 0.566 744 P HA -0.152 nan 4.420 nan 0.000 0.218 744 P C 1.725 179.110 177.300 0.142 0.000 1.148 744 P CA 1.565 64.745 63.100 0.134 0.000 0.822 744 P CB 0.333 32.066 31.700 0.056 0.000 0.784 745 G N 0.201 109.093 108.800 0.154 0.000 2.408 745 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.217 745 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.217 745 G C 1.720 176.742 174.900 0.205 0.000 1.150 745 G CA 0.490 45.676 45.100 0.144 0.000 0.776 745 G HN 0.187 nan 8.290 nan 0.000 0.542 746 V N 0.658 120.745 119.914 0.290 0.000 2.427 746 V HA -0.112 4.006 4.120 -0.004 0.000 0.248 746 V C 2.654 178.981 176.094 0.389 0.000 1.051 746 V CA 2.126 64.659 62.300 0.389 0.000 1.048 746 V CB -0.273 31.857 31.823 0.512 0.000 0.666 746 V HN 0.433 nan 8.190 nan 0.000 0.456 747 K N 0.470 121.032 120.400 0.270 0.000 2.026 747 K HA -0.240 4.078 4.320 -0.004 0.000 0.208 747 K C 2.388 178.915 176.600 -0.122 0.000 1.048 747 K CA 1.833 57.983 56.287 -0.229 0.000 0.929 747 K CB -0.173 32.077 32.500 -0.416 0.000 0.713 747 K HN 0.324 nan 8.250 nan 0.000 0.439 748 R N -0.335 120.166 120.500 0.001 0.000 2.091 748 R HA -0.230 4.107 4.340 -0.004 0.000 0.238 748 R C 2.388 178.706 176.300 0.029 0.000 1.136 748 R CA 1.911 58.014 56.100 0.006 0.000 0.959 748 R CB -0.591 29.734 30.300 0.042 0.000 0.856 748 R HN 0.378 nan 8.270 nan 0.000 0.437 749 Y N 0.624 120.925 120.300 0.002 0.000 2.145 749 Y HA -0.221 4.327 4.550 -0.005 0.000 0.286 749 Y C 1.996 177.895 175.900 -0.002 0.000 1.145 749 Y CA 1.809 59.915 58.100 0.009 0.000 1.148 749 Y CB -0.138 38.346 38.460 0.040 0.000 0.981 749 Y HN 0.038 nan 8.280 nan 0.000 0.507 750 M N 0.586 120.070 119.600 -0.193 0.000 2.159 750 M HA -0.188 4.289 4.480 -0.004 0.000 0.263 750 M C 1.927 178.070 176.300 -0.261 0.000 1.063 750 M CA 1.714 56.845 55.300 -0.281 0.000 1.110 750 M CB -1.139 31.442 32.600 -0.031 0.000 1.374 750 M HN 0.450 nan 8.290 nan 0.000 0.411 751 E N -0.019 120.063 120.200 -0.195 0.000 2.046 751 E HA -0.143 4.204 4.350 -0.004 0.000 0.190 751 E C 1.853 178.360 176.600 -0.156 0.000 0.982 751 E CA 0.851 57.158 56.400 -0.154 0.000 0.800 751 E CB -0.146 29.480 29.700 -0.124 0.000 0.756 751 E HN 0.489 nan 8.360 nan 0.000 0.449 752 N N 1.069 119.671 118.700 -0.163 0.000 2.142 752 N HA -0.138 4.600 4.740 -0.004 0.000 0.186 752 N C 1.856 177.253 175.510 -0.189 0.000 1.023 752 N CA 0.703 53.669 53.050 -0.140 0.000 0.852 752 N CB -0.222 38.215 38.487 -0.085 0.000 0.998 752 N HN 0.096 nan 8.380 nan 0.000 0.424 753 I N 0.680 121.051 120.570 -0.332 0.000 2.315 753 I HA -0.143 4.024 4.170 -0.004 0.000 0.248 753 I C 1.874 177.855 176.117 -0.227 0.000 1.117 753 I CA 0.746 61.847 61.300 -0.332 0.000 1.404 753 I CB -0.134 37.493 38.000 -0.622 0.000 1.071 753 I HN -0.149 nan 8.210 nan 0.000 0.419 754 V N 0.153 119.940 119.914 -0.213 0.000 2.427 754 V HA -0.260 3.857 4.120 -0.004 0.000 0.248 754 V C 2.427 178.453 176.094 -0.113 0.000 1.051 754 V CA 1.847 64.060 62.300 -0.144 0.000 1.048 754 V CB -0.678 31.072 31.823 -0.122 0.000 0.666 754 V HN 0.476 nan 8.190 nan 0.000 0.456 755 Q N 0.571 120.304 119.800 -0.111 0.000 2.119 755 Q HA -0.201 4.136 4.340 -0.004 0.000 0.201 755 Q C 2.154 178.096 176.000 -0.096 0.000 0.972 755 Q CA 2.079 57.830 55.803 -0.087 0.000 0.847 755 Q CB -0.348 28.345 28.738 -0.076 0.000 0.903 755 Q HN 0.726 nan 8.270 nan 0.000 0.433 756 E N -0.929 119.200 120.200 -0.118 0.000 2.072 756 E HA -0.168 4.180 4.350 -0.004 0.000 0.191 756 E C 1.693 178.190 176.600 -0.173 0.000 0.985 756 E CA 0.974 57.290 56.400 -0.140 0.000 0.801 756 E CB -0.195 29.420 29.700 -0.141 0.000 0.750 756 E HN 0.435 nan 8.360 nan 0.000 0.452 757 A N 1.260 123.989 122.820 -0.152 0.000 1.933 757 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 757 A C 2.006 179.535 177.584 -0.092 0.000 1.175 757 A CA 1.595 53.551 52.037 -0.135 0.000 0.628 757 A CB -0.291 18.652 19.000 -0.096 0.000 0.814 757 A HN 0.154 nan 8.150 nan 0.000 0.444 758 K N -0.855 119.500 120.400 -0.075 0.000 2.062 758 K HA -0.124 4.194 4.320 -0.004 0.000 0.205 758 K C 2.412 178.986 176.600 -0.044 0.000 1.051 758 K CA 1.196 57.457 56.287 -0.043 0.000 0.941 758 K CB -0.151 32.326 32.500 -0.037 0.000 0.719 758 K HN 0.545 nan 8.250 nan 0.000 0.440 759 Q N 1.676 121.435 119.800 -0.069 0.000 2.016 759 Q HA -0.137 4.200 4.340 -0.004 0.000 0.200 759 Q C 1.586 177.541 176.000 -0.075 0.000 0.978 759 Q CA 1.668 57.433 55.803 -0.063 0.000 0.833 759 Q CB 0.206 28.901 28.738 -0.072 0.000 0.895 759 Q HN 0.215 nan 8.270 nan 0.000 0.427 760 K N -1.423 118.879 120.400 -0.162 0.000 2.262 760 K HA 0.069 4.387 4.320 -0.004 0.000 0.200 760 K C 1.139 177.681 176.600 -0.098 0.000 1.049 760 K CA 0.655 56.801 56.287 -0.234 0.000 0.979 760 K CB 0.365 32.477 32.500 -0.647 0.000 0.773 760 K HN 0.465 nan 8.250 nan 0.000 0.474 761 G N 1.067 109.831 108.800 -0.059 0.000 2.175 761 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.244 761 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.244 761 G C -0.162 174.889 174.900 0.251 0.000 0.982 761 G CA 0.574 45.761 45.100 0.146 0.000 0.641 761 G HN 0.404 nan 8.290 nan 0.000 0.527 762 Y N -2.126 118.172 120.300 -0.002 0.000 2.689 762 Y HA 0.728 5.275 4.550 -0.004 0.000 0.333 762 Y C -0.332 175.495 175.900 -0.122 0.000 1.208 762 Y CA -1.252 56.765 58.100 -0.139 0.000 1.055 762 Y CB 0.877 39.052 38.460 -0.476 0.000 1.304 762 Y HN 0.978 nan 8.280 nan 0.000 0.455 763 V N -0.760 119.175 119.914 0.034 0.000 2.960 763 V HA 1.003 5.120 4.120 -0.004 0.000 0.315 763 V C -0.397 175.763 176.094 0.109 0.000 1.087 763 V CA -0.210 62.091 62.300 0.001 0.000 0.982 763 V CB 1.328 33.140 31.823 -0.019 0.000 1.039 763 V HN 1.359 nan 8.190 nan 0.000 0.437 764 T N -0.718 113.892 114.554 0.094 0.000 2.916 764 T HA 0.818 5.165 4.350 -0.004 0.000 0.292 764 T C -0.022 174.713 174.700 0.058 0.000 1.064 764 T CA 0.008 62.167 62.100 0.099 0.000 1.011 764 T CB 1.719 70.689 68.868 0.171 0.000 1.152 764 T HN 1.467 nan 8.240 nan 0.000 0.510 765 T N -0.593 113.977 114.554 0.026 0.000 2.922 765 T HA 0.495 4.842 4.350 -0.004 0.000 0.281 765 T C 1.267 175.931 174.700 -0.061 0.000 1.005 765 T CA -0.787 61.305 62.100 -0.013 0.000 0.982 765 T CB 0.982 69.827 68.868 -0.038 0.000 1.158 765 T HN 0.532 nan 8.240 nan 0.000 0.566 766 L N 0.204 121.371 121.223 -0.093 0.000 2.021 766 L HA 0.062 4.400 4.340 -0.004 0.000 0.215 766 L C 1.830 178.503 176.870 -0.328 0.000 1.074 766 L CA 1.809 56.558 54.840 -0.153 0.000 0.760 766 L CB -0.780 41.194 42.059 -0.141 0.000 0.889 766 L HN 0.703 nan 8.230 nan 0.000 0.433 767 L N -0.606 120.446 121.223 -0.284 0.000 2.688 767 L HA 0.124 4.461 4.340 -0.004 0.000 0.234 767 L C 0.135 176.818 176.870 -0.312 0.000 1.192 767 L CA -0.132 54.494 54.840 -0.356 0.000 0.984 767 L CB -0.590 41.375 42.059 -0.156 0.000 1.232 767 L HN 0.444 nan 8.230 nan 0.000 0.465 768 H N -1.549 117.515 119.070 -0.010 0.000 3.049 768 H HA -0.153 4.400 4.556 -0.004 0.000 0.250 768 H C 0.885 176.188 175.328 -0.042 0.000 1.219 768 H CA 0.376 56.416 56.048 -0.014 0.000 1.117 768 H CB -1.265 28.490 29.762 -0.010 0.000 1.251 768 H HN 0.435 nan 8.280 nan 0.000 0.338 769 R N 1.068 121.578 120.500 0.016 0.000 2.694 769 R HA 0.407 4.744 4.340 -0.004 0.000 0.268 769 R C 0.551 176.816 176.300 -0.059 0.000 1.061 769 R CA -0.128 55.947 56.100 -0.042 0.000 1.133 769 R CB 0.912 31.177 30.300 -0.058 0.000 1.020 769 R HN 0.292 nan 8.270 nan 0.000 0.475 770 R N 1.814 122.232 120.500 -0.136 0.000 2.795 770 R HA 0.390 4.727 4.340 -0.004 0.000 0.275 770 R C -1.370 174.795 176.300 -0.224 0.000 0.981 770 R CA -0.839 55.139 56.100 -0.205 0.000 0.917 770 R CB 1.508 31.562 30.300 -0.410 0.000 1.202 770 R HN 0.646 nan 8.270 nan 0.000 0.469 771 R N 3.256 123.634 120.500 -0.204 0.000 2.510 771 R HA 0.239 4.577 4.340 -0.004 0.000 0.294 771 R C -1.674 174.559 176.300 -0.113 0.000 1.056 771 R CA -0.525 55.504 56.100 -0.118 0.000 0.918 771 R CB 0.859 31.141 30.300 -0.030 0.000 1.187 771 R HN 0.532 nan 8.270 nan 0.000 0.437 772 Y N 4.181 124.529 120.300 0.080 0.000 2.319 772 Y HA 0.249 4.797 4.550 -0.004 0.000 0.328 772 Y C 0.403 176.356 175.900 0.089 0.000 1.133 772 Y CA -0.191 57.978 58.100 0.114 0.000 1.265 772 Y CB 1.118 39.621 38.460 0.073 0.000 1.218 772 Y HN 0.416 nan 8.280 nan 0.000 0.508 773 L N 6.480 127.837 121.223 0.224 0.000 2.556 773 L HA 0.258 4.596 4.340 -0.004 0.000 0.243 773 L C -1.670 175.276 176.870 0.125 0.000 1.331 773 L CA -1.360 53.563 54.840 0.139 0.000 0.927 773 L CB 1.045 43.145 42.059 0.070 0.000 1.219 773 L HN 0.515 nan 8.230 nan 0.000 0.490 774 P HA -0.155 nan 4.420 nan 0.000 0.219 774 P C 0.428 177.771 177.300 0.072 0.000 1.146 774 P CA 1.094 64.251 63.100 0.095 0.000 0.808 774 P CB 0.428 32.176 31.700 0.080 0.000 0.779 775 D N -0.535 119.913 120.400 0.079 0.000 2.371 775 D HA -0.045 4.592 4.640 -0.004 0.000 0.221 775 D C 1.719 178.050 176.300 0.051 0.000 0.986 775 D CA 0.174 54.215 54.000 0.068 0.000 0.899 775 D CB -0.720 40.137 40.800 0.095 0.000 0.902 775 D HN 0.142 nan 8.370 nan 0.000 0.530 776 I N 0.890 121.487 120.570 0.044 0.000 2.530 776 I HA -0.207 3.960 4.170 -0.004 0.000 0.257 776 I C 1.792 177.917 176.117 0.013 0.000 1.179 776 I CA 1.306 62.616 61.300 0.017 0.000 1.440 776 I CB -0.148 37.856 38.000 0.008 0.000 1.087 776 I HN -0.010 nan 8.210 nan 0.000 0.440 777 T N -3.320 111.248 114.554 0.024 0.000 3.069 777 T HA 0.197 4.544 4.350 -0.004 0.000 0.252 777 T C 0.962 175.679 174.700 0.028 0.000 1.053 777 T CA 0.154 62.267 62.100 0.023 0.000 0.964 777 T CB -0.510 68.373 68.868 0.024 0.000 1.005 777 T HN 0.222 nan 8.240 nan 0.000 0.532 778 S N 1.127 116.845 115.700 0.030 0.000 2.558 778 S HA 0.144 4.611 4.470 -0.004 0.000 0.288 778 S C 1.062 175.687 174.600 0.041 0.000 1.318 778 S CA -0.454 57.767 58.200 0.034 0.000 1.056 778 S CB 0.442 63.662 63.200 0.033 0.000 0.853 778 S HN 0.521 nan 8.310 nan 0.000 0.505 779 R N 2.315 122.842 120.500 0.046 0.000 2.334 779 R HA 0.183 4.520 4.340 -0.004 0.000 0.220 779 R C 0.260 176.608 176.300 0.080 0.000 0.917 779 R CA -0.078 56.058 56.100 0.060 0.000 1.073 779 R CB -0.005 30.324 30.300 0.048 0.000 1.056 779 R HN 0.479 nan 8.270 nan 0.000 0.506 780 N N 0.614 119.358 118.700 0.074 0.000 2.457 780 N HA -0.033 4.705 4.740 -0.004 0.000 0.250 780 N C 0.346 175.926 175.510 0.118 0.000 0.982 780 N CA -0.167 52.939 53.050 0.093 0.000 0.941 780 N CB 0.641 39.163 38.487 0.058 0.000 1.120 780 N HN -0.066 nan 8.380 nan 0.000 0.505 781 F N 5.209 125.172 119.950 0.021 0.000 2.063 781 F HA -0.278 4.246 4.527 -0.004 0.000 0.298 781 F C 1.736 177.549 175.800 0.022 0.000 1.109 781 F CA 1.814 59.829 58.000 0.024 0.000 1.212 781 F CB -0.072 38.943 39.000 0.024 0.000 0.973 781 F HN 0.551 nan 8.300 nan 0.000 0.480 782 N N 0.261 118.982 118.700 0.034 0.000 2.120 782 N HA -0.160 4.578 4.740 -0.004 0.000 0.188 782 N C 2.059 177.526 175.510 -0.071 0.000 1.024 782 N CA 1.806 54.814 53.050 -0.071 0.000 0.852 782 N CB -0.796 37.693 38.487 0.003 0.000 1.003 782 N HN 0.267 nan 8.380 nan 0.000 0.424 783 V N 1.533 121.432 119.914 -0.025 0.000 2.307 783 V HA -0.172 3.945 4.120 -0.004 0.000 0.245 783 V C 2.599 178.709 176.094 0.027 0.000 1.045 783 V CA 1.485 63.791 62.300 0.010 0.000 1.024 783 V CB -0.470 31.362 31.823 0.014 0.000 0.651 783 V HN 0.286 nan 8.190 nan 0.000 0.449 784 R N 0.125 120.605 120.500 -0.033 0.000 2.073 784 R HA -0.157 4.181 4.340 -0.004 0.000 0.234 784 R C 2.502 178.739 176.300 -0.105 0.000 1.134 784 R CA 1.932 58.002 56.100 -0.050 0.000 0.952 784 R CB -0.360 29.907 30.300 -0.055 0.000 0.850 784 R HN 0.494 nan 8.270 nan 0.000 0.433 785 S N 0.373 115.921 115.700 -0.254 0.000 2.370 785 S HA -0.187 4.281 4.470 -0.004 0.000 0.226 785 S C 1.444 175.981 174.600 -0.105 0.000 1.033 785 S CA 1.532 59.559 58.200 -0.288 0.000 1.011 785 S CB -0.418 62.448 63.200 -0.557 0.000 0.852 785 S HN 0.433 nan 8.310 nan 0.000 0.457 786 F N 2.261 122.121 119.950 -0.149 0.000 2.186 786 F HA -0.048 4.476 4.527 -0.005 0.000 0.299 786 F C 2.262 178.036 175.800 -0.044 0.000 1.090 786 F CA 0.977 58.932 58.000 -0.075 0.000 1.307 786 F CB -0.499 38.467 39.000 -0.056 0.000 1.019 786 F HN 0.178 nan 8.300 nan 0.000 0.489 787 A N 0.146 122.987 122.820 0.035 0.000 1.930 787 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 787 A C 2.081 179.594 177.584 -0.118 0.000 1.175 787 A CA 1.748 53.769 52.037 -0.027 0.000 0.627 787 A CB -0.749 18.282 19.000 0.051 0.000 0.815 787 A HN 0.563 nan 8.150 nan 0.000 0.443 788 E N -0.364 119.768 120.200 -0.114 0.000 2.072 788 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 788 E C 2.253 178.769 176.600 -0.141 0.000 0.985 788 E CA 0.960 57.292 56.400 -0.114 0.000 0.801 788 E CB -0.190 29.451 29.700 -0.097 0.000 0.750 788 E HN 0.534 nan 8.360 nan 0.000 0.452 789 R N 0.041 120.428 120.500 -0.189 0.000 2.115 789 R HA -0.036 4.301 4.340 -0.004 0.000 0.230 789 R C 2.216 178.376 176.300 -0.233 0.000 1.111 789 R CA 0.976 56.962 56.100 -0.190 0.000 0.976 789 R CB -0.056 30.114 30.300 -0.217 0.000 0.870 789 R HN 0.169 nan 8.270 nan 0.000 0.445 790 M N -0.201 119.191 119.600 -0.348 0.000 2.254 790 M HA 0.014 4.492 4.480 -0.004 0.000 0.265 790 M C 2.337 178.560 176.300 -0.129 0.000 1.066 790 M CA 1.100 56.235 55.300 -0.274 0.000 1.123 790 M CB -0.821 31.591 32.600 -0.313 0.000 1.388 790 M HN 0.138 nan 8.290 nan 0.000 0.425 791 A N 0.141 122.890 122.820 -0.118 0.000 1.933 791 A HA -0.128 4.189 4.320 -0.004 0.000 0.218 791 A C 2.229 179.771 177.584 -0.071 0.000 1.175 791 A CA 1.431 53.416 52.037 -0.087 0.000 0.628 791 A CB -0.488 18.449 19.000 -0.105 0.000 0.814 791 A HN 0.478 nan 8.150 nan 0.000 0.444 792 M N 0.155 119.712 119.600 -0.072 0.000 2.200 792 M HA -0.083 4.394 4.480 -0.004 0.000 0.265 792 M C 1.953 178.330 176.300 0.128 0.000 1.066 792 M CA 1.496 56.797 55.300 0.002 0.000 1.127 792 M CB -0.405 32.200 32.600 0.009 0.000 1.379 792 M HN 0.701 nan 8.290 nan 0.000 0.420 793 N N -0.409 118.316 118.700 0.041 0.000 2.405 793 N HA -0.046 4.691 4.740 -0.004 0.000 0.175 793 N C 1.233 176.757 175.510 0.024 0.000 1.051 793 N CA 1.178 54.252 53.050 0.041 0.000 0.899 793 N CB -0.476 38.010 38.487 -0.002 0.000 1.000 793 N HN 0.112 nan 8.380 nan 0.000 0.451 794 T N 1.875 116.436 114.554 0.012 0.000 2.746 794 T HA -0.002 4.346 4.350 -0.004 0.000 0.267 794 T C -0.860 173.853 174.700 0.022 0.000 1.039 794 T CA 1.352 63.457 62.100 0.007 0.000 1.142 794 T CB -0.944 67.922 68.868 -0.003 0.000 0.866 794 T HN 0.319 nan 8.240 nan 0.000 0.444 795 P HA 0.075 nan 4.420 nan 0.000 0.220 795 P C 1.230 178.541 177.300 0.018 0.000 1.148 795 P CA 0.779 63.917 63.100 0.063 0.000 0.803 795 P CB -0.100 31.694 31.700 0.158 0.000 0.782 796 I N -1.164 119.417 120.570 0.019 0.000 2.188 796 I HA -0.194 3.973 4.170 -0.004 0.000 0.237 796 I C 2.468 178.553 176.117 -0.053 0.000 1.073 796 I CA 1.156 62.437 61.300 -0.033 0.000 1.359 796 I CB -0.746 37.244 38.000 -0.017 0.000 1.083 796 I HN -0.114 nan 8.210 nan 0.000 0.412 797 Q N 0.872 120.647 119.800 -0.043 0.000 2.084 797 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 797 Q C 2.290 178.263 176.000 -0.044 0.000 0.978 797 Q CA 1.940 57.711 55.803 -0.054 0.000 0.844 797 Q CB -0.775 27.935 28.738 -0.046 0.000 0.898 797 Q HN 0.637 nan 8.270 nan 0.000 0.426 798 G N 0.341 109.123 108.800 -0.030 0.000 2.418 798 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.217 798 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.217 798 G C 1.658 176.529 174.900 -0.050 0.000 1.158 798 G CA 1.020 46.103 45.100 -0.028 0.000 0.771 798 G HN 0.315 nan 8.290 nan 0.000 0.545 799 S N 0.948 116.610 115.700 -0.063 0.000 2.383 799 S HA 0.050 4.517 4.470 -0.004 0.000 0.227 799 S C 2.753 177.276 174.600 -0.129 0.000 1.026 799 S CA 1.046 59.189 58.200 -0.095 0.000 0.981 799 S CB -0.277 62.865 63.200 -0.096 0.000 0.818 799 S HN 0.577 nan 8.310 nan 0.000 0.472 800 A N 1.576 124.318 122.820 -0.130 0.000 1.933 800 A HA 0.126 4.444 4.320 -0.004 0.000 0.218 800 A C 2.333 179.841 177.584 -0.127 0.000 1.175 800 A CA 1.620 53.555 52.037 -0.169 0.000 0.628 800 A CB -0.985 17.928 19.000 -0.145 0.000 0.814 800 A HN 0.504 nan 8.150 nan 0.000 0.444 801 A N 0.166 122.942 122.820 -0.074 0.000 1.902 801 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 801 A C 1.774 179.332 177.584 -0.043 0.000 1.181 801 A CA 1.837 53.851 52.037 -0.037 0.000 0.623 801 A CB -0.590 18.405 19.000 -0.007 0.000 0.818 801 A HN 0.454 nan 8.150 nan 0.000 0.443 802 D N 0.219 120.583 120.400 -0.060 0.000 2.104 802 D HA -0.153 4.485 4.640 -0.004 0.000 0.194 802 D C 1.859 178.115 176.300 -0.074 0.000 0.994 802 D CA 1.395 55.357 54.000 -0.063 0.000 0.830 802 D CB -0.411 40.338 40.800 -0.085 0.000 0.959 802 D HN 0.537 nan 8.370 nan 0.000 0.452 803 I N 0.654 121.154 120.570 -0.116 0.000 2.226 803 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 803 I C 2.445 178.533 176.117 -0.048 0.000 1.100 803 I CA 0.710 61.930 61.300 -0.133 0.000 1.374 803 I CB -0.185 37.650 38.000 -0.275 0.000 1.057 803 I HN -0.039 nan 8.210 nan 0.000 0.413 804 I N 0.747 121.300 120.570 -0.028 0.000 2.163 804 I HA -0.319 3.848 4.170 -0.004 0.000 0.243 804 I C 2.530 178.677 176.117 0.049 0.000 1.085 804 I CA 1.612 62.973 61.300 0.101 0.000 1.347 804 I CB -0.391 37.658 38.000 0.081 0.000 1.044 804 I HN 0.172 nan 8.210 nan 0.000 0.408 805 K N 0.637 121.037 120.400 0.001 0.000 2.057 805 K HA -0.246 4.071 4.320 -0.004 0.000 0.207 805 K C 2.155 178.747 176.600 -0.013 0.000 1.049 805 K CA 1.481 57.757 56.287 -0.018 0.000 0.931 805 K CB -0.165 32.322 32.500 -0.022 0.000 0.714 805 K HN 0.057 nan 8.250 nan 0.000 0.440 806 K N 1.353 121.746 120.400 -0.011 0.000 2.057 806 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 806 K C 1.897 178.500 176.600 0.005 0.000 1.049 806 K CA 1.463 57.744 56.287 -0.011 0.000 0.931 806 K CB -0.310 32.177 32.500 -0.023 0.000 0.714 806 K HN 0.114 nan 8.250 nan 0.000 0.440 807 A N 0.708 123.550 122.820 0.038 0.000 1.908 807 A HA -0.169 4.148 4.320 -0.004 0.000 0.218 807 A C 2.216 179.809 177.584 0.015 0.000 1.181 807 A CA 2.016 54.087 52.037 0.056 0.000 0.627 807 A CB -0.566 18.523 19.000 0.148 0.000 0.818 807 A HN 0.435 nan 8.150 nan 0.000 0.445 808 M N -0.845 118.759 119.600 0.005 0.000 2.117 808 M HA -0.102 4.376 4.480 -0.004 0.000 0.262 808 M C 2.086 178.371 176.300 -0.025 0.000 1.065 808 M CA 1.563 56.851 55.300 -0.020 0.000 1.114 808 M CB -0.502 32.072 32.600 -0.042 0.000 1.361 808 M HN 0.404 nan 8.290 nan 0.000 0.408 809 I N 0.127 120.683 120.570 -0.023 0.000 2.202 809 I HA -0.298 3.869 4.170 -0.004 0.000 0.242 809 I C 1.880 177.983 176.117 -0.023 0.000 1.091 809 I CA 1.181 62.467 61.300 -0.025 0.000 1.368 809 I CB -0.566 37.420 38.000 -0.023 0.000 1.058 809 I HN 0.241 nan 8.210 nan 0.000 0.410 810 D N 0.670 121.059 120.400 -0.019 0.000 2.117 810 D HA -0.179 4.458 4.640 -0.004 0.000 0.197 810 D C 1.997 178.278 176.300 -0.030 0.000 0.987 810 D CA 1.140 55.127 54.000 -0.022 0.000 0.829 810 D CB -0.326 40.465 40.800 -0.015 0.000 0.961 810 D HN 0.170 nan 8.370 nan 0.000 0.460 811 L N 1.219 122.423 121.223 -0.032 0.000 2.017 811 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 811 L C 1.713 178.555 176.870 -0.046 0.000 1.073 811 L CA 1.641 56.453 54.840 -0.047 0.000 0.745 811 L CB -0.778 41.253 42.059 -0.047 0.000 0.894 811 L HN -0.010 nan 8.230 nan 0.000 0.432 812 N N -0.278 118.402 118.700 -0.034 0.000 2.104 812 N HA -0.231 4.506 4.740 -0.004 0.000 0.190 812 N C 1.740 177.232 175.510 -0.029 0.000 1.024 812 N CA 1.623 54.657 53.050 -0.026 0.000 0.853 812 N CB 0.031 38.505 38.487 -0.021 0.000 1.008 812 N HN 0.522 nan 8.380 nan 0.000 0.424 813 A N 1.601 124.402 122.820 -0.031 0.000 1.898 813 A HA -0.068 4.249 4.320 -0.004 0.000 0.216 813 A C 2.281 179.843 177.584 -0.038 0.000 1.181 813 A CA 0.808 52.826 52.037 -0.031 0.000 0.620 813 A CB -0.309 18.674 19.000 -0.029 0.000 0.819 813 A HN 0.221 nan 8.150 nan 0.000 0.442 814 R N -0.253 120.219 120.500 -0.046 0.000 2.075 814 R HA 0.002 4.340 4.340 -0.004 0.000 0.232 814 R C 2.073 178.333 176.300 -0.067 0.000 1.126 814 R CA 1.129 57.195 56.100 -0.057 0.000 0.963 814 R CB -1.075 29.186 30.300 -0.066 0.000 0.858 814 R HN 0.603 nan 8.270 nan 0.000 0.435 815 L N 0.679 121.860 121.223 -0.071 0.000 2.079 815 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 815 L C 2.657 179.492 176.870 -0.058 0.000 1.081 815 L CA 1.461 56.253 54.840 -0.079 0.000 0.752 815 L CB -0.424 41.592 42.059 -0.072 0.000 0.896 815 L HN 0.186 nan 8.230 nan 0.000 0.433 816 K N 0.563 120.939 120.400 -0.041 0.000 2.025 816 K HA -0.179 4.138 4.320 -0.004 0.000 0.207 816 K C 1.926 178.505 176.600 -0.036 0.000 1.049 816 K CA 1.424 57.693 56.287 -0.030 0.000 0.933 816 K CB 0.029 32.515 32.500 -0.024 0.000 0.714 816 K HN 0.317 nan 8.250 nan 0.000 0.438 817 E N 0.359 120.536 120.200 -0.039 0.000 2.118 817 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 817 E C 1.644 178.217 176.600 -0.045 0.000 0.992 817 E CA 0.915 57.292 56.400 -0.039 0.000 0.804 817 E CB 0.055 29.732 29.700 -0.039 0.000 0.741 817 E HN 0.310 nan 8.360 nan 0.000 0.458 818 E N 0.252 120.418 120.200 -0.057 0.000 2.481 818 E HA -0.034 4.314 4.350 -0.004 0.000 0.195 818 E C 0.118 176.678 176.600 -0.067 0.000 1.047 818 E CA 0.107 56.466 56.400 -0.068 0.000 0.867 818 E CB 0.259 29.906 29.700 -0.089 0.000 0.858 818 E HN 0.101 nan 8.360 nan 0.000 0.513 819 R N -0.571 119.896 120.500 -0.055 0.000 3.770 819 R HA -0.184 4.154 4.340 -0.004 0.000 0.305 819 R C -0.106 176.156 176.300 -0.062 0.000 1.184 819 R CA 0.367 56.439 56.100 -0.047 0.000 0.823 819 R CB -3.076 27.199 30.300 -0.041 0.000 1.285 819 R HN 0.215 nan 8.270 nan 0.000 0.499 820 L N 0.557 121.729 121.223 -0.084 0.000 2.395 820 L HA 0.128 4.466 4.340 -0.004 0.000 0.269 820 L C 2.038 178.848 176.870 -0.099 0.000 1.133 820 L CA -0.038 54.728 54.840 -0.123 0.000 0.812 820 L CB 0.577 42.535 42.059 -0.169 0.000 1.125 820 L HN 0.100 nan 8.230 nan 0.000 0.452 821 Q N 1.738 121.454 119.800 -0.140 0.000 2.389 821 Q HA 0.120 4.457 4.340 -0.004 0.000 0.204 821 Q C 0.647 176.556 176.000 -0.153 0.000 0.944 821 Q CA 0.050 55.812 55.803 -0.068 0.000 0.908 821 Q CB 0.278 28.985 28.738 -0.053 0.000 1.002 821 Q HN 0.792 nan 8.270 nan 0.000 0.493 822 A N 2.022 124.647 122.820 -0.324 0.000 2.555 822 A HA 0.131 4.449 4.320 -0.004 0.000 0.233 822 A C -0.348 177.140 177.584 -0.161 0.000 1.060 822 A CA 0.303 52.112 52.037 -0.381 0.000 0.759 822 A CB -0.167 18.612 19.000 -0.369 0.000 0.995 822 A HN 0.452 nan 8.150 nan 0.000 0.506 823 H N -1.247 117.823 119.070 -0.001 0.000 3.046 823 H HA 0.599 5.153 4.556 -0.004 0.000 0.361 823 H C -1.145 174.200 175.328 0.028 0.000 1.235 823 H CA -1.258 54.804 56.048 0.024 0.000 1.146 823 H CB -0.018 29.788 29.762 0.073 0.000 1.859 823 H HN 0.488 nan 8.280 nan 0.000 0.548 824 L N 1.943 123.292 121.223 0.210 0.000 2.456 824 L HA 0.088 4.425 4.340 -0.004 0.000 0.272 824 L C 0.611 177.586 176.870 0.176 0.000 1.189 824 L CA -0.035 54.884 54.840 0.132 0.000 0.846 824 L CB 0.384 42.474 42.059 0.053 0.000 1.111 824 L HN 0.659 nan 8.230 nan 0.000 0.475 825 L N 3.358 124.657 121.223 0.127 0.000 2.586 825 L HA 0.346 4.683 4.340 -0.004 0.000 0.204 825 L C -0.048 176.886 176.870 0.106 0.000 1.053 825 L CA 0.231 55.136 54.840 0.108 0.000 0.856 825 L CB 0.459 42.554 42.059 0.059 0.000 1.192 825 L HN 0.426 nan 8.230 nan 0.000 0.484 826 L N -0.740 120.514 121.223 0.052 0.000 2.409 826 L HA 0.493 4.830 4.340 -0.004 0.000 0.255 826 L C -1.142 175.751 176.870 0.039 0.000 1.027 826 L CA -0.593 54.319 54.840 0.120 0.000 0.834 826 L CB 2.148 44.197 42.059 -0.017 0.000 1.426 826 L HN -0.137 nan 8.230 nan 0.000 0.411 827 Q N 2.324 122.156 119.800 0.053 0.000 2.290 827 Q HA 0.619 4.957 4.340 -0.004 0.000 0.269 827 Q C -1.783 174.264 176.000 0.078 0.000 1.016 827 Q CA -0.539 55.253 55.803 -0.018 0.000 0.754 827 Q CB 2.320 30.941 28.738 -0.195 0.000 1.247 827 Q HN 0.525 nan 8.270 nan 0.000 0.451 828 V N 1.678 121.644 119.914 0.087 0.000 2.733 828 V HA 0.624 4.741 4.120 -0.004 0.000 0.306 828 V C 0.324 176.466 176.094 0.081 0.000 1.084 828 V CA -0.563 61.765 62.300 0.045 0.000 0.905 828 V CB 1.617 33.521 31.823 0.135 0.000 1.010 828 V HN 1.013 nan 8.190 nan 0.000 0.424 829 H N 2.701 121.832 119.070 0.102 0.000 1.452 829 H HA -0.207 4.347 4.556 -0.004 0.000 0.090 829 H C 0.047 175.419 175.328 0.073 0.000 0.836 829 H CA 1.911 58.000 56.048 0.068 0.000 1.901 829 H CB -0.914 28.885 29.762 0.062 0.000 2.257 829 H HN 0.926 nan 8.280 nan 0.000 0.961 830 D N 3.019 123.569 120.400 0.249 0.000 2.615 830 D HA 0.162 4.799 4.640 -0.004 0.000 0.236 830 D C 0.480 176.917 176.300 0.228 0.000 1.233 830 D CA 0.265 54.399 54.000 0.225 0.000 0.829 830 D CB 0.229 41.154 40.800 0.208 0.000 1.024 830 D HN 0.432 nan 8.370 nan 0.000 0.490 831 E N -0.440 119.867 120.200 0.179 0.000 2.369 831 E HA 0.618 4.965 4.350 -0.004 0.000 0.270 831 E C -0.902 175.754 176.600 0.093 0.000 0.909 831 E CA -0.946 55.528 56.400 0.122 0.000 0.775 831 E CB 2.030 31.819 29.700 0.149 0.000 1.270 831 E HN -0.116 nan 8.360 nan 0.000 0.445 832 L N 1.907 123.167 121.223 0.063 0.000 2.341 832 L HA 0.507 4.844 4.340 -0.004 0.000 0.278 832 L C -0.762 176.158 176.870 0.083 0.000 1.005 832 L CA -1.249 53.622 54.840 0.052 0.000 0.818 832 L CB 1.442 43.518 42.059 0.028 0.000 1.259 832 L HN 0.518 nan 8.230 nan 0.000 0.418 833 I N 4.375 124.973 120.570 0.046 0.000 2.406 833 I HA 0.515 4.682 4.170 -0.004 0.000 0.290 833 I C -0.271 175.875 176.117 0.048 0.000 0.999 833 I CA -0.407 60.908 61.300 0.025 0.000 1.124 833 I CB 1.646 39.546 38.000 -0.168 0.000 1.289 833 I HN 0.400 nan 8.210 nan 0.000 0.441 834 L N 5.451 126.743 121.223 0.114 0.000 2.257 834 L HA 0.620 4.957 4.340 -0.004 0.000 0.257 834 L C -0.070 176.859 176.870 0.098 0.000 1.033 834 L CA -0.583 54.314 54.840 0.095 0.000 0.835 834 L CB 1.616 43.698 42.059 0.039 0.000 1.398 834 L HN 0.657 nan 8.230 nan 0.000 0.429 835 E N 0.257 120.482 120.200 0.042 0.000 2.340 835 E HA 0.930 5.278 4.350 -0.004 0.000 0.273 835 E C -1.530 174.984 176.600 -0.143 0.000 0.891 835 E CA -1.094 55.353 56.400 0.080 0.000 0.757 835 E CB 2.607 32.446 29.700 0.232 0.000 1.231 835 E HN 0.746 nan 8.360 nan 0.000 0.439 836 A N 2.222 124.873 122.820 -0.283 0.000 2.586 836 A HA 0.608 4.925 4.320 -0.004 0.000 0.291 836 A C -2.974 173.866 177.584 -1.239 0.000 1.062 836 A CA -1.441 50.011 52.037 -0.975 0.000 0.666 836 A CB 1.187 19.796 19.000 -0.651 0.000 1.281 836 A HN 0.505 nan 8.150 nan 0.000 0.421 837 P HA 0.088 nan 4.420 nan 0.000 0.266 837 P C 0.496 177.475 177.300 -0.535 0.000 1.195 837 P CA 0.110 62.512 63.100 -1.164 0.000 0.768 837 P CB 0.540 31.778 31.700 -0.770 0.000 0.838 838 K N 2.152 122.386 120.400 -0.277 0.000 2.211 838 K HA -0.211 4.106 4.320 -0.004 0.000 0.204 838 K C 0.829 177.314 176.600 -0.191 0.000 1.047 838 K CA 1.711 57.898 56.287 -0.167 0.000 0.935 838 K CB -0.399 32.075 32.500 -0.043 0.000 0.728 838 K HN 0.237 nan 8.250 nan 0.000 0.452 839 E N 1.353 121.437 120.200 -0.193 0.000 2.338 839 E HA -0.097 4.250 4.350 -0.004 0.000 0.197 839 E C 1.029 177.504 176.600 -0.208 0.000 1.007 839 E CA 1.003 57.304 56.400 -0.164 0.000 0.849 839 E CB 0.091 29.711 29.700 -0.133 0.000 0.774 839 E HN 0.522 nan 8.360 nan 0.000 0.506 840 E N -0.548 119.479 120.200 -0.289 0.000 2.472 840 E HA 0.054 4.401 4.350 -0.004 0.000 0.196 840 E C 1.317 177.711 176.600 -0.343 0.000 1.033 840 E CA -0.147 56.066 56.400 -0.312 0.000 0.886 840 E CB 0.155 29.628 29.700 -0.379 0.000 0.944 840 E HN 0.195 nan 8.360 nan 0.000 0.492 841 M N 0.889 120.272 119.600 -0.361 0.000 2.082 841 M HA -0.198 4.279 4.480 -0.004 0.000 0.258 841 M C 1.850 177.960 176.300 -0.316 0.000 1.069 841 M CA 1.693 56.724 55.300 -0.449 0.000 1.102 841 M CB -0.877 31.277 32.600 -0.743 0.000 1.336 841 M HN 0.144 nan 8.290 nan 0.000 0.404 842 E N -0.529 119.542 120.200 -0.214 0.000 2.077 842 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 842 E C 2.248 178.762 176.600 -0.144 0.000 0.989 842 E CA 0.925 57.256 56.400 -0.115 0.000 0.800 842 E CB -0.164 29.494 29.700 -0.070 0.000 0.746 842 E HN 0.484 nan 8.360 nan 0.000 0.452 843 R N 0.442 120.830 120.500 -0.187 0.000 2.092 843 R HA -0.067 4.271 4.340 -0.004 0.000 0.231 843 R C 2.514 178.650 176.300 -0.273 0.000 1.119 843 R CA 0.775 56.756 56.100 -0.198 0.000 0.970 843 R CB -0.275 29.909 30.300 -0.193 0.000 0.864 843 R HN 0.215 nan 8.270 nan 0.000 0.440 844 L N -0.200 120.787 121.223 -0.393 0.000 2.131 844 L HA -0.210 4.127 4.340 -0.004 0.000 0.210 844 L C 2.538 179.085 176.870 -0.538 0.000 1.092 844 L CA 0.808 55.269 54.840 -0.633 0.000 0.759 844 L CB -0.460 40.936 42.059 -1.105 0.000 0.903 844 L HN 0.299 nan 8.230 nan 0.000 0.435 845 C N -0.231 118.900 119.300 -0.282 0.000 2.410 845 C HA -0.140 4.317 4.460 -0.004 0.000 0.281 845 C C 2.907 177.646 174.990 -0.419 0.000 1.318 845 C CA 0.885 59.710 59.018 -0.321 0.000 1.776 845 C CB -0.986 26.712 27.740 -0.069 0.000 1.942 845 C HN 0.448 nan 8.230 nan 0.000 0.508 846 R N -0.538 119.815 120.500 -0.245 0.000 2.123 846 R HA 0.136 4.473 4.340 -0.004 0.000 0.209 846 R C 2.205 178.404 176.300 -0.169 0.000 1.078 846 R CA 0.429 56.427 56.100 -0.169 0.000 1.028 846 R CB -0.396 29.839 30.300 -0.108 0.000 0.939 846 R HN 0.445 nan 8.270 nan 0.000 0.463 847 L N 0.924 122.027 121.223 -0.200 0.000 2.005 847 L HA -0.151 4.186 4.340 -0.004 0.000 0.207 847 L C 2.045 178.809 176.870 -0.175 0.000 1.072 847 L CA 1.300 56.031 54.840 -0.180 0.000 0.744 847 L CB -0.172 41.764 42.059 -0.205 0.000 0.895 847 L HN -0.027 nan 8.230 nan 0.000 0.433 848 V N 0.538 120.313 119.914 -0.231 0.000 2.255 848 V HA -0.189 3.928 4.120 -0.004 0.000 0.247 848 V C -0.140 175.900 176.094 -0.090 0.000 1.051 848 V CA 2.230 64.436 62.300 -0.157 0.000 1.018 848 V CB -1.953 29.787 31.823 -0.138 0.000 0.641 848 V HN 0.392 nan 8.190 nan 0.000 0.445 849 P HA -0.158 nan 4.420 nan 0.000 0.215 849 P C 1.637 178.914 177.300 -0.038 0.000 1.153 849 P CA 1.457 64.531 63.100 -0.043 0.000 0.853 849 P CB 0.078 31.776 31.700 -0.004 0.000 0.788 850 E N -0.121 120.049 120.200 -0.050 0.000 2.038 850 E HA -0.153 4.194 4.350 -0.004 0.000 0.195 850 E C 1.859 178.444 176.600 -0.026 0.000 1.000 850 E CA 1.369 57.750 56.400 -0.032 0.000 0.803 850 E CB -1.288 28.385 29.700 -0.045 0.000 0.750 850 E HN -0.098 nan 8.360 nan 0.000 0.448 851 V N 0.583 120.471 119.914 -0.044 0.000 2.332 851 V HA -0.313 3.804 4.120 -0.004 0.000 0.248 851 V C 2.507 178.600 176.094 -0.003 0.000 1.055 851 V CA 2.282 64.564 62.300 -0.031 0.000 1.038 851 V CB -0.528 31.265 31.823 -0.050 0.000 0.651 851 V HN 0.358 nan 8.190 nan 0.000 0.450 852 M N -0.712 118.876 119.600 -0.020 0.000 2.175 852 M HA -0.168 4.309 4.480 -0.004 0.000 0.264 852 M C 2.160 178.555 176.300 0.158 0.000 1.063 852 M CA 1.750 57.058 55.300 0.013 0.000 1.119 852 M CB -0.451 31.988 32.600 -0.269 0.000 1.377 852 M HN 0.356 nan 8.290 nan 0.000 0.415 853 E N -0.177 120.075 120.200 0.087 0.000 2.274 853 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 853 E C 1.558 178.199 176.600 0.067 0.000 0.996 853 E CA 0.641 57.109 56.400 0.113 0.000 0.840 853 E CB 0.105 29.843 29.700 0.063 0.000 0.772 853 E HN 0.463 nan 8.360 nan 0.000 0.491 854 Q N -0.672 119.153 119.800 0.042 0.000 2.247 854 Q HA 0.224 4.562 4.340 -0.004 0.000 0.204 854 Q C 1.635 177.641 176.000 0.009 0.000 0.872 854 Q CA 0.228 56.040 55.803 0.015 0.000 0.951 854 Q CB 0.821 29.561 28.738 0.002 0.000 1.099 854 Q HN 0.185 nan 8.270 nan 0.000 0.501 855 A N 1.118 123.956 122.820 0.031 0.000 1.892 855 A HA -0.053 4.264 4.320 -0.004 0.000 0.218 855 A C 1.338 178.908 177.584 -0.024 0.000 1.188 855 A CA 1.923 53.969 52.037 0.015 0.000 0.631 855 A CB -0.194 18.838 19.000 0.054 0.000 0.822 855 A HN 0.243 nan 8.150 nan 0.000 0.447 856 V N -5.552 114.333 119.914 -0.048 0.000 3.160 856 V HA 0.736 4.853 4.120 -0.004 0.000 0.310 856 V C -0.648 175.394 176.094 -0.087 0.000 1.181 856 V CA -0.544 61.707 62.300 -0.082 0.000 1.047 856 V CB 1.657 33.400 31.823 -0.134 0.000 1.068 856 V HN 0.019 nan 8.190 nan 0.000 0.441 857 T N 3.360 117.858 114.554 -0.093 0.000 2.791 857 T HA 0.721 5.069 4.350 -0.004 0.000 0.288 857 T C -0.353 174.270 174.700 -0.128 0.000 0.999 857 T CA -0.217 61.837 62.100 -0.078 0.000 0.952 857 T CB 0.710 69.558 68.868 -0.033 0.000 0.938 857 T HN 0.638 nan 8.240 nan 0.000 0.444 858 L N 2.143 123.270 121.223 -0.159 0.000 2.299 858 L HA 0.567 4.904 4.340 -0.004 0.000 0.268 858 L C 1.723 178.629 176.870 0.059 0.000 1.012 858 L CA -1.205 53.493 54.840 -0.236 0.000 0.816 858 L CB 1.137 42.960 42.059 -0.393 0.000 1.355 858 L HN 0.513 nan 8.230 nan 0.000 0.457 859 R N -0.134 120.565 120.500 0.332 0.000 2.280 859 R HA 0.013 4.350 4.340 -0.004 0.000 0.207 859 R C -0.093 176.272 176.300 0.109 0.000 1.043 859 R CA 0.469 56.686 56.100 0.194 0.000 1.006 859 R CB -0.135 30.262 30.300 0.161 0.000 0.885 859 R HN 0.513 nan 8.270 nan 0.000 0.467 860 V N -2.641 117.320 119.914 0.078 0.000 3.001 860 V HA 0.575 4.692 4.120 -0.004 0.000 0.314 860 V C -2.794 173.297 176.094 -0.005 0.000 1.099 860 V CA -3.228 59.102 62.300 0.050 0.000 0.989 860 V CB 2.140 33.999 31.823 0.059 0.000 1.040 860 V HN -0.203 nan 8.190 nan 0.000 0.434 861 P HA 0.451 nan 4.420 nan 0.000 0.274 861 P C -0.879 176.395 177.300 -0.043 0.000 1.237 861 P CA -0.278 62.821 63.100 -0.002 0.000 0.793 861 P CB 0.496 32.215 31.700 0.033 0.000 0.977 862 L N 1.773 122.985 121.223 -0.019 0.000 2.309 862 L HA 0.478 4.816 4.340 -0.004 0.000 0.282 862 L C 0.540 177.452 176.870 0.069 0.000 1.036 862 L CA -0.567 54.274 54.840 0.002 0.000 0.806 862 L CB 1.224 43.310 42.059 0.045 0.000 1.220 862 L HN 0.298 nan 8.230 nan 0.000 0.429 863 K N 2.361 122.818 120.400 0.096 0.000 2.345 863 K HA 0.671 4.989 4.320 -0.004 0.000 0.255 863 K C -1.689 174.980 176.600 0.116 0.000 0.934 863 K CA -0.565 55.778 56.287 0.094 0.000 0.801 863 K CB 2.136 34.681 32.500 0.074 0.000 1.137 863 K HN 0.323 nan 8.250 nan 0.000 0.424 864 V N 3.822 123.776 119.914 0.066 0.000 2.531 864 V HA 0.291 4.409 4.120 -0.004 0.000 0.301 864 V C -0.840 175.281 176.094 0.044 0.000 1.034 864 V CA -0.936 61.368 62.300 0.007 0.000 0.865 864 V CB 1.844 33.617 31.823 -0.083 0.000 0.995 864 V HN 0.836 nan 8.190 nan 0.000 0.424 865 D N 3.183 123.577 120.400 -0.009 0.000 2.217 865 D HA 0.633 5.271 4.640 -0.004 0.000 0.248 865 D C -0.994 175.214 176.300 -0.153 0.000 1.008 865 D CA 0.112 54.029 54.000 -0.137 0.000 0.914 865 D CB 2.342 43.062 40.800 -0.134 0.000 1.182 865 D HN 0.591 nan 8.370 nan 0.000 0.451 866 Y N -1.999 118.028 120.300 -0.454 0.000 2.571 866 Y HA 0.608 5.156 4.550 -0.004 0.000 0.341 866 Y C -0.975 174.378 175.900 -0.913 0.000 1.076 866 Y CA -0.924 56.839 58.100 -0.561 0.000 1.029 866 Y CB 1.603 39.821 38.460 -0.404 0.000 1.308 866 Y HN 0.288 nan 8.280 nan 0.000 0.461 867 H N 0.959 119.873 119.070 -0.260 0.000 3.017 867 H HA 0.485 5.038 4.556 -0.004 0.000 0.346 867 H C -1.769 173.430 175.328 -0.215 0.000 1.286 867 H CA -0.898 54.999 56.048 -0.250 0.000 1.120 867 H CB 2.732 32.366 29.762 -0.214 0.000 1.860 867 H HN 0.884 nan 8.280 nan 0.000 0.542 868 Y N -1.443 118.861 120.300 0.007 0.000 2.609 868 Y HA 0.714 5.262 4.550 -0.004 0.000 0.336 868 Y C -0.441 175.521 175.900 0.105 0.000 1.129 868 Y CA -0.711 57.417 58.100 0.047 0.000 1.040 868 Y CB 1.571 40.106 38.460 0.124 0.000 1.310 868 Y HN 0.955 nan 8.280 nan 0.000 0.460 869 G N -0.067 108.933 108.800 0.334 0.000 2.489 869 G HA2 0.381 4.339 3.960 -0.004 0.000 0.305 869 G HA3 0.381 4.339 3.960 -0.004 0.000 0.305 869 G C -0.277 174.773 174.900 0.249 0.000 1.311 869 G CA -0.459 44.784 45.100 0.239 0.000 0.813 869 G HN 1.215 nan 8.290 nan 0.000 0.480 870 S N -1.565 114.255 115.700 0.201 0.000 2.453 870 S HA 0.225 4.692 4.470 -0.004 0.000 0.231 870 S C 1.212 175.931 174.600 0.198 0.000 1.005 870 S CA 1.775 60.085 58.200 0.184 0.000 0.949 870 S CB -0.398 62.886 63.200 0.141 0.000 0.774 870 S HN 1.758 nan 8.310 nan 0.000 0.510 871 T N -4.508 110.186 114.554 0.233 0.000 2.838 871 T HA 0.413 4.760 4.350 -0.004 0.000 0.292 871 T C -0.080 174.850 174.700 0.384 0.000 1.113 871 T CA -0.704 61.569 62.100 0.288 0.000 1.008 871 T CB 0.598 69.624 68.868 0.264 0.000 1.259 871 T HN 0.170 nan 8.240 nan 0.000 0.520 872 W N 0.428 121.856 121.300 0.214 0.000 2.363 872 W HA -0.067 4.590 4.660 -0.004 0.000 0.296 872 W C 1.884 178.484 176.519 0.134 0.000 1.212 872 W CA 0.874 58.314 57.345 0.157 0.000 1.260 872 W CB -1.112 28.424 29.460 0.127 0.000 1.131 872 W HN 0.883 nan 8.180 nan 0.000 0.530 873 Y N 1.609 122.003 120.300 0.158 0.000 2.224 873 Y HA -0.232 4.315 4.550 -0.004 0.000 0.289 873 Y C 1.997 177.886 175.900 -0.018 0.000 1.146 873 Y CA 2.545 60.626 58.100 -0.032 0.000 1.182 873 Y CB -0.565 37.891 38.460 -0.007 0.000 0.983 873 Y HN -0.141 nan 8.280 nan 0.000 0.524 874 D N -0.273 120.289 120.400 0.271 0.000 2.347 874 D HA 0.027 4.664 4.640 -0.004 0.000 0.215 874 D C 1.551 177.869 176.300 0.031 0.000 0.976 874 D CA 1.029 55.115 54.000 0.143 0.000 0.884 874 D CB 0.018 40.931 40.800 0.189 0.000 0.915 874 D HN 0.467 nan 8.370 nan 0.000 0.526 875 A N 0.395 123.272 122.820 0.096 0.000 2.387 875 A HA 0.106 4.423 4.320 -0.004 0.000 0.234 875 A C 0.222 177.816 177.584 0.016 0.000 1.253 875 A CA -0.022 52.078 52.037 0.104 0.000 0.894 875 A CB 0.298 19.440 19.000 0.236 0.000 0.963 875 A HN -0.126 nan 8.150 nan 0.000 0.508 876 K N 0.000 120.313 120.400 -0.146 0.000 2.780 876 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 876 K CA 0.000 56.117 56.287 -0.284 0.000 0.838 876 K CB 0.000 32.302 32.500 -0.329 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543