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 3eyz_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 AVNYGIVYGI 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 0.000 177.589 177.584 0.008 0.000 1.274 297 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 297 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 K N 0.193 120.601 120.400 0.013 0.000 2.494 298 K HA 0.258 4.577 4.320 -0.002 0.000 0.273 298 K C -0.024 176.606 176.600 0.049 0.000 0.970 298 K CA 0.605 56.912 56.287 0.034 0.000 0.963 298 K CB 0.387 32.900 32.500 0.022 0.000 0.913 298 K HN 0.521 nan 8.250 nan 0.000 0.502 299 M N 2.004 121.664 119.600 0.100 0.000 2.238 299 M HA 0.270 4.749 4.480 -0.002 0.000 0.350 299 M C -0.821 175.587 176.300 0.180 0.000 1.138 299 M CA -0.360 55.015 55.300 0.125 0.000 1.040 299 M CB 1.332 34.014 32.600 0.136 0.000 1.639 299 M HN 0.712 nan 8.290 nan 0.000 0.451 300 A N 5.322 128.194 122.820 0.086 0.000 2.450 300 A HA 0.605 4.924 4.320 -0.002 0.000 0.255 300 A C -0.918 176.723 177.584 0.096 0.000 1.096 300 A CA -0.149 51.891 52.037 0.004 0.000 0.778 300 A CB -0.302 18.674 19.000 -0.039 0.000 1.031 300 A HN 0.876 nan 8.150 nan 0.000 0.494 301 F N -0.972 118.923 119.950 -0.093 0.000 2.719 301 F HA 0.617 5.141 4.527 -0.004 0.000 0.309 301 F C -0.558 175.181 175.800 -0.102 0.000 1.138 301 F CA -0.829 57.092 58.000 -0.133 0.000 0.943 301 F CB 0.912 39.862 39.000 -0.084 0.000 1.304 301 F HN 0.270 nan 8.300 nan 0.000 0.445 302 T N 3.293 117.883 114.554 0.061 0.000 2.733 302 T HA 0.367 4.716 4.350 -0.002 0.000 0.294 302 T C -0.361 174.535 174.700 0.326 0.000 0.956 302 T CA -0.281 61.864 62.100 0.076 0.000 0.987 302 T CB 0.912 69.836 68.868 0.093 0.000 0.920 302 T HN 0.762 nan 8.240 nan 0.000 0.470 303 L N 4.170 125.527 121.223 0.224 0.000 2.387 303 L HA 0.514 4.853 4.340 -0.002 0.000 0.267 303 L C 0.667 177.681 176.870 0.239 0.000 1.197 303 L CA -0.596 54.462 54.840 0.363 0.000 1.070 303 L CB -0.479 41.729 42.059 0.250 0.000 1.349 303 L HN 0.718 nan 8.230 nan 0.000 0.422 304 A N 2.674 125.637 122.820 0.239 0.000 2.462 304 A HA 0.100 4.419 4.320 -0.002 0.000 0.243 304 A C 0.632 178.252 177.584 0.060 0.000 1.076 304 A CA -0.174 51.938 52.037 0.124 0.000 0.773 304 A CB 0.197 19.249 19.000 0.087 0.000 1.010 304 A HN 0.751 nan 8.150 nan 0.000 0.493 305 D N 0.237 120.654 120.400 0.028 0.000 2.355 305 D HA 0.081 4.720 4.640 -0.002 0.000 0.206 305 D C 0.784 177.064 176.300 -0.034 0.000 1.010 305 D CA 0.768 54.772 54.000 0.006 0.000 0.875 305 D CB 0.409 41.215 40.800 0.011 0.000 0.966 305 D HN 0.619 nan 8.370 nan 0.000 0.512 306 R N 0.360 120.831 120.500 -0.049 0.000 2.808 306 R HA 0.415 4.754 4.340 -0.002 0.000 0.272 306 R C -1.357 174.871 176.300 -0.120 0.000 0.995 306 R CA -0.589 55.465 56.100 -0.077 0.000 0.917 306 R CB 2.161 32.428 30.300 -0.054 0.000 1.217 306 R HN -0.285 nan 8.270 nan 0.000 0.471 307 V N 2.705 122.531 119.914 -0.147 0.000 2.530 307 V HA 0.256 4.375 4.120 -0.002 0.000 0.282 307 V C 0.528 176.525 176.094 -0.162 0.000 1.048 307 V CA -0.026 62.158 62.300 -0.194 0.000 0.997 307 V CB 1.146 32.866 31.823 -0.172 0.000 0.987 307 V HN 0.959 nan 8.190 nan 0.000 0.477 308 T N 0.574 114.995 114.554 -0.222 0.000 2.927 308 T HA 0.443 4.792 4.350 -0.002 0.000 0.286 308 T C 0.779 175.347 174.700 -0.221 0.000 1.040 308 T CA -0.409 61.577 62.100 -0.189 0.000 1.010 308 T CB 1.896 70.658 68.868 -0.176 0.000 1.177 308 T HN 0.500 nan 8.240 nan 0.000 0.546 309 E N 0.713 120.813 120.200 -0.168 0.000 2.085 309 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 309 E C 1.851 178.337 176.600 -0.190 0.000 0.994 309 E CA 2.210 58.518 56.400 -0.152 0.000 0.801 309 E CB -0.384 29.252 29.700 -0.107 0.000 0.743 309 E HN 0.880 nan 8.360 nan 0.000 0.453 310 E N -0.425 119.633 120.200 -0.237 0.000 2.409 310 E HA -0.150 4.199 4.350 -0.002 0.000 0.198 310 E C 1.757 178.236 176.600 -0.203 0.000 1.024 310 E CA 0.853 57.127 56.400 -0.210 0.000 0.861 310 E CB -0.300 29.222 29.700 -0.296 0.000 0.788 310 E HN 0.350 nan 8.360 nan 0.000 0.521 311 M N 0.662 119.951 119.600 -0.517 0.000 2.595 311 M HA 0.105 4.584 4.480 -0.002 0.000 0.248 311 M C 0.796 176.687 176.300 -0.682 0.000 1.119 311 M CA 0.678 55.528 55.300 -0.750 0.000 1.079 311 M CB 0.266 32.371 32.600 -0.825 0.000 1.472 311 M HN 0.127 nan 8.290 nan 0.000 0.501 312 L N 0.015 120.926 121.223 -0.521 0.000 3.094 312 L HA 0.448 4.787 4.340 -0.002 0.000 0.254 312 L C 0.683 177.460 176.870 -0.154 0.000 1.298 312 L CA -0.822 53.609 54.840 -0.682 0.000 1.050 312 L CB -0.518 41.291 42.059 -0.417 0.000 1.420 312 L HN 0.014 nan 8.230 nan 0.000 0.548 313 A N 0.584 123.394 122.820 -0.016 0.000 2.429 313 A HA 0.074 4.393 4.320 -0.002 0.000 0.242 313 A C 0.909 178.682 177.584 0.315 0.000 1.088 313 A CA 0.198 52.330 52.037 0.158 0.000 0.784 313 A CB 0.178 19.230 19.000 0.087 0.000 1.038 313 A HN 0.576 nan 8.150 nan 0.000 0.501 314 D N -1.136 119.409 120.400 0.242 0.000 2.336 314 D HA 0.194 4.832 4.640 -0.002 0.000 0.229 314 D C 0.099 176.523 176.300 0.207 0.000 1.061 314 D CA 0.422 54.558 54.000 0.226 0.000 0.875 314 D CB 0.002 40.884 40.800 0.137 0.000 0.904 314 D HN 0.328 nan 8.370 nan 0.000 0.525 315 K N 0.120 120.674 120.400 0.258 0.000 2.588 315 K HA 0.702 5.021 4.320 -0.002 0.000 0.250 315 K C -1.913 174.909 176.600 0.372 0.000 0.972 315 K CA -0.520 55.939 56.287 0.288 0.000 0.821 315 K CB 1.851 34.513 32.500 0.269 0.000 1.249 315 K HN 0.044 nan 8.250 nan 0.000 0.442 316 A N 2.150 125.218 122.820 0.414 0.000 2.605 316 A HA 0.803 5.122 4.320 -0.002 0.000 0.294 316 A C -1.565 176.246 177.584 0.377 0.000 1.062 316 A CA -0.459 51.778 52.037 0.334 0.000 0.682 316 A CB 1.315 20.514 19.000 0.331 0.000 1.278 316 A HN 0.860 nan 8.150 nan 0.000 0.410 317 A N 0.623 123.619 122.820 0.294 0.000 2.289 317 A HA 0.659 4.978 4.320 -0.002 0.000 0.298 317 A C -0.677 177.040 177.584 0.221 0.000 1.208 317 A CA -0.242 51.984 52.037 0.315 0.000 0.845 317 A CB 0.284 19.492 19.000 0.347 0.000 1.125 317 A HN 1.875 nan 8.150 nan 0.000 0.517 318 L N 3.545 124.903 121.223 0.224 0.000 2.365 318 L HA 0.745 5.084 4.340 -0.002 0.000 0.273 318 L C -1.095 175.870 176.870 0.158 0.000 1.000 318 L CA -0.328 54.644 54.840 0.221 0.000 0.819 318 L CB 2.221 44.443 42.059 0.272 0.000 1.284 318 L HN 0.382 nan 8.230 nan 0.000 0.418 319 V N 5.578 125.575 119.914 0.139 0.000 2.443 319 V HA 0.491 4.610 4.120 -0.002 0.000 0.293 319 V C -0.740 175.413 176.094 0.099 0.000 1.021 319 V CA -0.582 61.779 62.300 0.101 0.000 0.848 319 V CB 1.850 33.711 31.823 0.062 0.000 0.998 319 V HN 0.505 nan 8.190 nan 0.000 0.424 320 V N 3.990 123.956 119.914 0.087 0.000 2.289 320 V HA 0.343 4.462 4.120 -0.002 0.000 0.272 320 V C 0.036 176.162 176.094 0.054 0.000 1.026 320 V CA -0.624 61.721 62.300 0.074 0.000 0.807 320 V CB 1.314 33.181 31.823 0.073 0.000 1.044 320 V HN 0.923 nan 8.190 nan 0.000 0.443 321 E N 3.344 123.580 120.200 0.060 0.000 2.344 321 E HA 0.390 4.739 4.350 -0.002 0.000 0.270 321 E C -0.813 175.801 176.600 0.024 0.000 1.021 321 E CA 0.150 56.586 56.400 0.059 0.000 0.887 321 E CB 1.252 31.014 29.700 0.102 0.000 0.997 321 E HN 0.414 nan 8.360 nan 0.000 0.429 322 V N 6.223 126.142 119.914 0.009 0.000 2.419 322 V HA 0.099 4.218 4.120 -0.002 0.000 0.287 322 V C 0.701 176.766 176.094 -0.049 0.000 1.017 322 V CA -0.583 61.713 62.300 -0.007 0.000 0.844 322 V CB 1.503 33.344 31.823 0.031 0.000 1.011 322 V HN 0.691 nan 8.190 nan 0.000 0.429 323 V N 2.171 121.999 119.914 -0.142 0.000 2.719 323 V HA 0.036 4.155 4.120 -0.002 0.000 0.252 323 V C 1.239 177.250 176.094 -0.137 0.000 1.065 323 V CA 0.882 63.021 62.300 -0.269 0.000 1.086 323 V CB -0.224 31.308 31.823 -0.486 0.000 0.700 323 V HN 0.792 nan 8.190 nan 0.000 0.467 324 E N 0.835 120.989 120.200 -0.078 0.000 2.415 324 E HA -0.012 4.337 4.350 -0.002 0.000 0.263 324 E C 1.097 177.687 176.600 -0.017 0.000 0.995 324 E CA 0.171 56.542 56.400 -0.048 0.000 0.915 324 E CB 0.844 30.516 29.700 -0.047 0.000 0.951 324 E HN 0.500 nan 8.360 nan 0.000 0.449 325 E N 1.924 122.112 120.200 -0.020 0.000 2.058 325 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 325 E C 0.679 177.239 176.600 -0.067 0.000 0.997 325 E CA 0.715 57.110 56.400 -0.008 0.000 0.801 325 E CB 0.134 29.828 29.700 -0.009 0.000 0.746 325 E HN 0.287 nan 8.360 nan 0.000 0.450 326 N N 0.532 119.164 118.700 -0.114 0.000 2.415 326 N HA -0.038 4.701 4.740 -0.002 0.000 0.246 326 N C -0.163 175.217 175.510 -0.217 0.000 1.078 326 N CA -0.056 52.854 53.050 -0.233 0.000 0.942 326 N CB 0.459 38.866 38.487 -0.134 0.000 1.140 326 N HN 0.107 nan 8.380 nan 0.000 0.501 327 Y N 1.416 121.642 120.300 -0.124 0.000 2.578 327 Y HA 0.233 4.782 4.550 -0.002 0.000 0.297 327 Y C 0.309 176.070 175.900 -0.232 0.000 1.176 327 Y CA -0.442 57.564 58.100 -0.157 0.000 1.315 327 Y CB -0.877 37.507 38.460 -0.127 0.000 1.031 327 Y HN 0.366 nan 8.280 nan 0.000 0.524 328 H N 2.809 121.823 119.070 -0.094 0.000 2.955 328 H HA 0.032 4.587 4.556 -0.001 0.000 0.290 328 H C 0.261 175.056 175.328 -0.888 0.000 1.047 328 H CA 0.821 56.659 56.048 -0.350 0.000 1.484 328 H CB 0.392 30.008 29.762 -0.244 0.000 1.501 328 H HN 0.342 nan 8.280 nan 0.000 0.521 329 D N 1.098 120.680 120.400 -1.364 0.000 2.772 329 D HA -0.173 4.466 4.640 -0.002 0.000 0.233 329 D C -0.248 175.832 176.300 -0.367 0.000 1.143 329 D CA 0.847 54.289 54.000 -0.930 0.000 0.700 329 D CB -0.752 39.344 40.800 -1.172 0.000 1.076 329 D HN 0.747 nan 8.370 nan 0.000 0.430 330 A N -0.071 122.620 122.820 -0.216 0.000 2.269 330 A HA 0.743 5.062 4.320 -0.002 0.000 0.319 330 A C -2.225 175.333 177.584 -0.043 0.000 1.110 330 A CA -1.081 50.895 52.037 -0.102 0.000 0.847 330 A CB 0.816 19.784 19.000 -0.053 0.000 1.161 330 A HN 0.093 nan 8.150 nan 0.000 0.497 331 P HA 0.386 nan 4.420 nan 0.000 0.275 331 P C -0.975 176.324 177.300 -0.001 0.000 1.228 331 P CA 0.054 63.148 63.100 -0.011 0.000 0.786 331 P CB 0.505 32.196 31.700 -0.015 0.000 0.927 332 I N 2.509 123.085 120.570 0.011 0.000 2.330 332 I HA 0.076 4.245 4.170 -0.002 0.000 0.289 332 I C 1.319 177.445 176.117 0.016 0.000 1.001 332 I CA -0.564 60.745 61.300 0.016 0.000 1.193 332 I CB 1.567 39.582 38.000 0.025 0.000 1.345 332 I HN 0.187 nan 8.210 nan 0.000 0.461 333 V N 2.875 122.803 119.914 0.024 0.000 3.649 333 V HA 0.568 4.687 4.120 -0.002 0.000 0.275 333 V C 0.627 176.783 176.094 0.102 0.000 1.281 333 V CA 0.427 62.759 62.300 0.053 0.000 1.143 333 V CB -0.429 31.422 31.823 0.047 0.000 0.892 333 V HN 0.850 nan 8.190 nan 0.000 0.441 334 G N -0.422 108.413 108.800 0.059 0.000 2.377 334 G HA2 0.542 4.501 3.960 -0.002 0.000 0.297 334 G HA3 0.542 4.501 3.960 -0.002 0.000 0.297 334 G C -1.727 173.122 174.900 -0.085 0.000 1.547 334 G CA -0.691 44.413 45.100 0.006 0.000 0.833 334 G HN 0.203 nan 8.290 nan 0.000 0.583 335 I N 0.314 120.681 120.570 -0.338 0.000 2.647 335 I HA 0.727 4.896 4.170 -0.002 0.000 0.295 335 I C 0.091 176.076 176.117 -0.220 0.000 1.078 335 I CA -1.039 60.141 61.300 -0.199 0.000 1.048 335 I CB 2.361 40.242 38.000 -0.197 0.000 1.239 335 I HN 0.881 nan 8.210 nan 0.000 0.421 336 A N 5.383 128.196 122.820 -0.011 0.000 2.422 336 A HA 0.883 5.202 4.320 -0.002 0.000 0.302 336 A C -1.410 176.228 177.584 0.090 0.000 1.041 336 A CA -0.525 51.541 52.037 0.049 0.000 0.708 336 A CB 1.841 20.880 19.000 0.066 0.000 1.257 336 A HN 0.388 nan 8.150 nan 0.000 0.414 337 V N 2.134 122.119 119.914 0.119 0.000 2.638 337 V HA 0.590 4.709 4.120 -0.002 0.000 0.306 337 V C -0.768 175.400 176.094 0.123 0.000 1.052 337 V CA -0.522 61.857 62.300 0.132 0.000 0.885 337 V CB 1.828 33.698 31.823 0.079 0.000 0.999 337 V HN 0.731 nan 8.190 nan 0.000 0.424 338 V N 5.282 125.172 119.914 -0.040 0.000 2.531 338 V HA 0.672 4.791 4.120 -0.002 0.000 0.301 338 V C -0.442 175.252 176.094 -0.667 0.000 1.034 338 V CA -0.455 61.672 62.300 -0.289 0.000 0.865 338 V CB 1.882 33.502 31.823 -0.338 0.000 0.995 338 V HN 1.136 nan 8.190 nan 0.000 0.424 339 N N 2.025 120.322 118.700 -0.671 0.000 3.418 339 N HA 0.256 4.995 4.740 -0.002 0.000 0.316 339 N C 0.776 175.950 175.510 -0.559 0.000 1.601 339 N CA -0.510 52.036 53.050 -0.840 0.000 0.805 339 N CB 0.695 39.015 38.487 -0.279 0.000 1.873 339 N HN 0.403 nan 8.380 nan 0.000 0.615 340 E N -0.792 119.237 120.200 -0.284 0.000 2.171 340 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 340 E C 0.527 177.025 176.600 -0.170 0.000 0.997 340 E CA 1.575 57.888 56.400 -0.146 0.000 0.810 340 E CB -0.246 29.316 29.700 -0.230 0.000 0.738 340 E HN 0.652 nan 8.360 nan 0.000 0.467 341 H N -1.379 117.726 119.070 0.058 0.000 2.544 341 H HA 0.279 4.833 4.556 -0.003 0.000 0.269 341 H C 0.837 176.181 175.328 0.026 0.000 0.970 341 H CA 0.013 56.116 56.048 0.091 0.000 1.219 341 H CB 0.884 30.749 29.762 0.171 0.000 1.421 341 H HN 0.273 nan 8.280 nan 0.000 0.555 342 G N -0.152 108.642 108.800 -0.009 0.000 2.350 342 G HA2 0.086 4.045 3.960 -0.002 0.000 0.276 342 G HA3 0.086 4.045 3.960 -0.002 0.000 0.276 342 G C -1.607 172.985 174.900 -0.514 0.000 1.313 342 G CA -1.240 43.681 45.100 -0.298 0.000 0.903 342 G HN 0.116 nan 8.290 nan 0.000 0.490 343 R N -0.522 119.567 120.500 -0.686 0.000 2.494 343 R HA 0.713 5.052 4.340 -0.002 0.000 0.305 343 R C -1.463 174.459 176.300 -0.629 0.000 0.959 343 R CA -0.472 55.354 56.100 -0.456 0.000 0.864 343 R CB 1.550 31.758 30.300 -0.153 0.000 1.159 343 R HN 0.312 nan 8.270 nan 0.000 0.446 344 F N 1.695 121.672 119.950 0.046 0.000 2.576 344 F HA 0.473 5.002 4.527 0.004 0.000 0.313 344 F C -0.625 175.232 175.800 0.095 0.000 1.078 344 F CA -1.147 56.909 58.000 0.092 0.000 0.921 344 F CB 1.577 40.574 39.000 -0.005 0.000 1.232 344 F HN 0.350 nan 8.300 nan 0.000 0.459 345 F N 3.698 123.771 119.950 0.204 0.000 2.493 345 F HA 0.783 5.309 4.527 -0.002 0.000 0.329 345 F C -1.768 174.064 175.800 0.053 0.000 1.126 345 F CA -0.859 57.177 58.000 0.059 0.000 0.937 345 F CB 0.969 39.981 39.000 0.020 0.000 1.146 345 F HN 0.324 nan 8.300 nan 0.000 0.442 346 L N 6.372 127.117 121.223 -0.798 0.000 2.365 346 L HA 0.567 4.906 4.340 -0.002 0.000 0.273 346 L C -0.240 176.119 176.870 -0.851 0.000 1.000 346 L CA -1.053 53.401 54.840 -0.642 0.000 0.819 346 L CB 2.141 43.865 42.059 -0.559 0.000 1.284 346 L HN 0.582 nan 8.230 nan 0.000 0.418 347 R N 3.430 123.648 120.500 -0.469 0.000 2.438 347 R HA 0.150 4.489 4.340 -0.002 0.000 0.287 347 R C -1.423 174.725 176.300 -0.253 0.000 1.077 347 R CA -1.423 54.506 56.100 -0.285 0.000 1.034 347 R CB 0.921 31.180 30.300 -0.069 0.000 0.993 347 R HN 0.394 nan 8.270 nan 0.000 0.459 348 P HA -0.284 nan 4.420 nan 0.000 0.215 348 P C 0.698 177.946 177.300 -0.085 0.000 1.157 348 P CA 1.675 64.702 63.100 -0.122 0.000 0.874 348 P CB 0.102 31.770 31.700 -0.053 0.000 0.790 349 E N -0.361 119.806 120.200 -0.055 0.000 2.097 349 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 349 E C 1.765 178.334 176.600 -0.052 0.000 1.000 349 E CA 1.835 58.215 56.400 -0.033 0.000 0.804 349 E CB -1.540 28.150 29.700 -0.017 0.000 0.740 349 E HN 0.158 nan 8.360 nan 0.000 0.454 350 T N 1.075 115.576 114.554 -0.088 0.000 2.698 350 T HA -0.033 4.316 4.350 -0.002 0.000 0.260 350 T C 2.111 176.719 174.700 -0.153 0.000 1.044 350 T CA 1.531 63.566 62.100 -0.108 0.000 1.149 350 T CB -0.450 68.341 68.868 -0.128 0.000 0.864 350 T HN 0.426 nan 8.240 nan 0.000 0.419 351 A N 1.485 124.140 122.820 -0.275 0.000 1.883 351 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 351 A C 2.210 179.730 177.584 -0.107 0.000 1.186 351 A CA 1.321 53.080 52.037 -0.463 0.000 0.624 351 A CB -0.988 17.446 19.000 -0.944 0.000 0.822 351 A HN 0.497 nan 8.150 nan 0.000 0.444 352 L N -1.084 120.136 121.223 -0.006 0.000 2.551 352 L HA -0.037 4.302 4.340 -0.002 0.000 0.228 352 L C 2.437 179.356 176.870 0.082 0.000 1.153 352 L CA 0.573 55.484 54.840 0.119 0.000 0.851 352 L CB -0.331 41.780 42.059 0.087 0.000 0.959 352 L HN 0.474 nan 8.230 nan 0.000 0.451 353 A N -1.224 121.618 122.820 0.037 0.000 2.252 353 A HA -0.013 4.306 4.320 -0.002 0.000 0.213 353 A C 0.547 178.153 177.584 0.037 0.000 1.188 353 A CA -0.152 51.902 52.037 0.029 0.000 0.863 353 A CB -0.099 18.905 19.000 0.006 0.000 0.893 353 A HN 0.278 nan 8.150 nan 0.000 0.495 354 D N 0.707 121.137 120.400 0.050 0.000 2.325 354 D HA 0.238 4.877 4.640 -0.002 0.000 0.251 354 D C -1.172 175.190 176.300 0.104 0.000 1.196 354 D CA -1.826 52.210 54.000 0.060 0.000 0.866 354 D CB 1.263 42.089 40.800 0.043 0.000 1.101 354 D HN 0.059 nan 8.370 nan 0.000 0.476 355 P HA -0.210 nan 4.420 nan 0.000 0.219 355 P C 0.999 178.346 177.300 0.079 0.000 1.146 355 P CA 1.075 64.213 63.100 0.064 0.000 0.808 355 P CB 0.361 32.084 31.700 0.038 0.000 0.779 356 Q N -1.409 118.443 119.800 0.086 0.000 2.079 356 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 356 Q C 2.172 178.266 176.000 0.157 0.000 0.974 356 Q CA 1.114 56.972 55.803 0.092 0.000 0.840 356 Q CB -0.655 28.116 28.738 0.056 0.000 0.898 356 Q HN 0.244 nan 8.270 nan 0.000 0.430 357 F N 1.154 121.121 119.950 0.028 0.000 2.084 357 F HA -0.190 4.336 4.527 -0.002 0.000 0.296 357 F C 2.239 178.143 175.800 0.174 0.000 1.111 357 F CA 0.930 58.977 58.000 0.078 0.000 1.224 357 F CB -0.418 38.584 39.000 0.003 0.000 0.991 357 F HN -0.229 nan 8.300 nan 0.000 0.471 358 V N 0.627 120.638 119.914 0.162 0.000 2.324 358 V HA -0.377 3.742 4.120 -0.002 0.000 0.250 358 V C 2.704 178.784 176.094 -0.024 0.000 1.060 358 V CA 1.975 64.300 62.300 0.041 0.000 1.042 358 V CB -1.647 30.221 31.823 0.075 0.000 0.650 358 V HN 0.498 nan 8.190 nan 0.000 0.450 359 A N -1.225 121.608 122.820 0.023 0.000 1.930 359 A HA -0.265 4.053 4.320 -0.002 0.000 0.217 359 A C 1.933 179.514 177.584 -0.006 0.000 1.175 359 A CA 1.790 53.831 52.037 0.005 0.000 0.627 359 A CB -0.850 18.171 19.000 0.034 0.000 0.815 359 A HN 0.749 nan 8.150 nan 0.000 0.443 360 W N 0.782 121.975 121.300 -0.179 0.000 2.355 360 W HA -0.165 4.494 4.660 -0.002 0.000 0.309 360 W C 1.709 178.068 176.519 -0.266 0.000 1.206 360 W CA 1.873 59.091 57.345 -0.211 0.000 1.284 360 W CB -0.398 28.912 29.460 -0.250 0.000 1.145 360 W HN 0.243 nan 8.180 nan 0.000 0.502 361 L N 0.337 121.337 121.223 -0.372 0.000 2.042 361 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 361 L C 2.463 179.086 176.870 -0.412 0.000 1.076 361 L CA 1.635 56.158 54.840 -0.528 0.000 0.749 361 L CB -1.407 40.438 42.059 -0.356 0.000 0.893 361 L HN 0.277 nan 8.230 nan 0.000 0.432 362 G N -1.931 106.708 108.800 -0.269 0.000 2.985 362 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.209 362 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.209 362 G C 0.219 175.001 174.900 -0.196 0.000 1.165 362 G CA -0.213 44.764 45.100 -0.205 0.000 0.776 362 G HN 0.144 nan 8.290 nan 0.000 0.541 363 D N 0.859 121.112 120.400 -0.245 0.000 2.352 363 D HA 0.070 4.709 4.640 -0.002 0.000 0.245 363 D C 1.196 177.365 176.300 -0.220 0.000 1.224 363 D CA -0.287 53.597 54.000 -0.193 0.000 0.879 363 D CB 0.977 41.679 40.800 -0.162 0.000 1.057 363 D HN 0.350 nan 8.370 nan 0.000 0.491 364 E N 1.802 121.909 120.200 -0.154 0.000 2.265 364 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 364 E C 1.283 177.814 176.600 -0.115 0.000 0.996 364 E CA 1.236 57.555 56.400 -0.136 0.000 0.832 364 E CB 0.336 29.978 29.700 -0.097 0.000 0.756 364 E HN 0.565 nan 8.360 nan 0.000 0.491 365 T N -1.578 112.917 114.554 -0.097 0.000 3.067 365 T HA 0.054 4.403 4.350 -0.002 0.000 0.261 365 T C 0.695 175.358 174.700 -0.061 0.000 1.110 365 T CA -0.038 62.026 62.100 -0.060 0.000 1.113 365 T CB 0.172 69.021 68.868 -0.031 0.000 0.917 365 T HN -0.158 nan 8.240 nan 0.000 0.499 366 K N 2.833 123.154 120.400 -0.132 0.000 2.263 366 K HA 0.327 4.646 4.320 -0.002 0.000 0.282 366 K C -0.318 176.161 176.600 -0.201 0.000 1.089 366 K CA -0.317 55.882 56.287 -0.146 0.000 0.907 366 K CB 0.969 33.253 32.500 -0.360 0.000 1.148 366 K HN 0.190 nan 8.250 nan 0.000 0.470 367 K N 2.779 123.147 120.400 -0.054 0.000 2.276 367 K HA 0.224 4.543 4.320 -0.002 0.000 0.283 367 K C -0.065 176.544 176.600 0.015 0.000 1.044 367 K CA -0.492 55.778 56.287 -0.030 0.000 0.944 367 K CB 0.664 33.181 32.500 0.029 0.000 1.012 367 K HN 0.257 nan 8.250 nan 0.000 0.472 368 K N 0.670 121.056 120.400 -0.025 0.000 2.259 368 K HA 0.387 4.706 4.320 -0.002 0.000 0.252 368 K C -0.619 176.052 176.600 0.117 0.000 0.936 368 K CA -0.432 55.882 56.287 0.045 0.000 0.810 368 K CB 1.908 34.361 32.500 -0.078 0.000 1.143 368 K HN 0.301 nan 8.250 nan 0.000 0.427 369 S N 2.753 118.579 115.700 0.210 0.000 2.454 369 S HA 0.642 5.111 4.470 -0.002 0.000 0.306 369 S C -0.645 174.089 174.600 0.223 0.000 1.100 369 S CA -0.781 57.591 58.200 0.286 0.000 1.087 369 S CB 0.465 63.882 63.200 0.361 0.000 1.019 369 S HN 0.463 nan 8.310 nan 0.000 0.480 370 M N 1.858 121.545 119.600 0.146 0.000 2.779 370 M HA 0.550 5.029 4.480 -0.002 0.000 0.277 370 M C -1.673 174.666 176.300 0.066 0.000 1.284 370 M CA -0.705 54.658 55.300 0.103 0.000 0.801 370 M CB 1.695 34.319 32.600 0.039 0.000 1.712 370 M HN 0.602 nan 8.290 nan 0.000 0.453 371 F N 1.788 121.703 119.950 -0.059 0.000 2.460 371 F HA 0.359 4.886 4.527 -0.001 0.000 0.341 371 F C -0.302 175.450 175.800 -0.081 0.000 1.130 371 F CA -0.106 57.840 58.000 -0.090 0.000 0.962 371 F CB 0.736 39.702 39.000 -0.056 0.000 1.171 371 F HN 0.700 nan 8.300 nan 0.000 0.436 372 D N 3.387 123.490 120.400 -0.496 0.000 2.848 372 D HA -0.215 4.424 4.640 -0.002 0.000 0.245 372 D C 1.005 177.202 176.300 -0.172 0.000 1.122 372 D CA 0.982 54.792 54.000 -0.318 0.000 0.769 372 D CB -0.747 39.956 40.800 -0.161 0.000 1.025 372 D HN 0.616 nan 8.370 nan 0.000 0.423 373 S N 0.454 116.046 115.700 -0.181 0.000 2.419 373 S HA -0.238 4.231 4.470 -0.002 0.000 0.233 373 S C 1.859 176.355 174.600 -0.173 0.000 1.016 373 S CA 1.405 59.519 58.200 -0.144 0.000 0.974 373 S CB 0.000 63.119 63.200 -0.135 0.000 0.786 373 S HN 0.551 nan 8.310 nan 0.000 0.492 374 K N 1.827 122.114 120.400 -0.188 0.000 2.057 374 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 374 K C 2.528 178.878 176.600 -0.417 0.000 1.049 374 K CA 1.270 57.433 56.287 -0.207 0.000 0.931 374 K CB -0.244 32.186 32.500 -0.116 0.000 0.714 374 K HN 0.473 nan 8.250 nan 0.000 0.440 375 R N 0.190 120.373 120.500 -0.527 0.000 2.083 375 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 375 R C 2.093 178.059 176.300 -0.557 0.000 1.137 375 R CA 1.679 57.219 56.100 -0.934 0.000 0.951 375 R CB -0.430 29.621 30.300 -0.414 0.000 0.851 375 R HN 0.273 nan 8.270 nan 0.000 0.434 376 A N 0.708 123.363 122.820 -0.274 0.000 1.898 376 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 376 A C 2.412 179.907 177.584 -0.149 0.000 1.181 376 A CA 1.501 53.447 52.037 -0.150 0.000 0.620 376 A CB -0.800 18.154 19.000 -0.077 0.000 0.819 376 A HN 0.574 nan 8.150 nan 0.000 0.442 377 A N -0.530 122.184 122.820 -0.177 0.000 1.908 377 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 377 A C 2.230 179.720 177.584 -0.157 0.000 1.181 377 A CA 1.925 53.867 52.037 -0.159 0.000 0.627 377 A CB -0.881 18.027 19.000 -0.153 0.000 0.818 377 A HN 0.390 nan 8.150 nan 0.000 0.445 378 V N -0.354 119.461 119.914 -0.165 0.000 2.379 378 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 378 V C 3.038 179.232 176.094 0.166 0.000 1.044 378 V CA 1.728 64.024 62.300 -0.008 0.000 1.036 378 V CB -1.180 30.694 31.823 0.086 0.000 0.664 378 V HN 0.604 nan 8.190 nan 0.000 0.453 379 A N -0.261 122.598 122.820 0.065 0.000 1.940 379 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 379 A C 2.214 179.879 177.584 0.136 0.000 1.176 379 A CA 1.741 53.868 52.037 0.151 0.000 0.631 379 A CB -0.504 18.519 19.000 0.039 0.000 0.814 379 A HN 0.510 nan 8.150 nan 0.000 0.446 380 L N -1.092 120.144 121.223 0.022 0.000 2.109 380 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 380 L C 2.538 179.363 176.870 -0.076 0.000 1.086 380 L CA 1.364 56.197 54.840 -0.012 0.000 0.760 380 L CB -0.368 41.660 42.059 -0.053 0.000 0.910 380 L HN 0.341 nan 8.230 nan 0.000 0.437 381 K N -0.568 119.701 120.400 -0.218 0.000 2.063 381 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 381 K C 1.869 178.197 176.600 -0.454 0.000 1.048 381 K CA 1.807 57.737 56.287 -0.595 0.000 0.928 381 K CB -0.256 31.497 32.500 -1.245 0.000 0.713 381 K HN 0.263 nan 8.250 nan 0.000 0.442 382 W N 1.239 122.473 121.300 -0.110 0.000 2.468 382 W HA -0.105 4.554 4.660 -0.002 0.000 0.262 382 W C 1.233 177.800 176.519 0.079 0.000 1.241 382 W CA 0.756 58.197 57.345 0.160 0.000 1.232 382 W CB 0.181 29.752 29.460 0.185 0.000 1.124 382 W HN -0.052 nan 8.180 nan 0.000 0.597 383 K N -0.294 120.224 120.400 0.197 0.000 2.437 383 K HA 0.265 4.584 4.320 -0.002 0.000 0.205 383 K C 1.182 177.815 176.600 0.054 0.000 1.026 383 K CA 0.423 56.785 56.287 0.125 0.000 1.153 383 K CB 0.379 32.938 32.500 0.098 0.000 0.863 383 K HN 0.005 nan 8.250 nan 0.000 0.502 384 G N 1.960 110.765 108.800 0.008 0.000 2.225 384 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.267 384 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.267 384 G C -0.013 174.856 174.900 -0.051 0.000 1.024 384 G CA 0.226 45.307 45.100 -0.033 0.000 0.784 384 G HN 0.323 nan 8.290 nan 0.000 0.507 385 I N -0.173 120.355 120.570 -0.069 0.000 2.433 385 I HA 0.378 4.546 4.170 -0.002 0.000 0.292 385 I C 0.266 176.315 176.117 -0.114 0.000 1.001 385 I CA -0.775 60.486 61.300 -0.064 0.000 1.119 385 I CB 1.925 39.913 38.000 -0.020 0.000 1.289 385 I HN 0.165 nan 8.210 nan 0.000 0.438 386 E N 5.613 125.743 120.200 -0.116 0.000 2.197 386 E HA 0.382 4.731 4.350 -0.002 0.000 0.281 386 E C -1.476 175.032 176.600 -0.154 0.000 0.995 386 E CA -0.847 55.468 56.400 -0.142 0.000 0.808 386 E CB 1.705 31.328 29.700 -0.129 0.000 1.093 386 E HN 0.349 nan 8.360 nan 0.000 0.394 387 L N 5.714 126.838 121.223 -0.164 0.000 2.287 387 L HA 0.439 4.778 4.340 -0.002 0.000 0.287 387 L C -1.521 175.237 176.870 -0.188 0.000 1.022 387 L CA -0.225 54.503 54.840 -0.186 0.000 0.814 387 L CB 0.698 42.660 42.059 -0.163 0.000 1.217 387 L HN 0.650 nan 8.230 nan 0.000 0.420 388 C N 2.348 121.513 119.300 -0.226 0.000 3.044 388 C HA 0.831 5.290 4.460 -0.002 0.000 0.315 388 C C 1.094 175.944 174.990 -0.234 0.000 1.320 388 C CA -0.059 58.840 59.018 -0.198 0.000 1.582 388 C CB 1.403 29.037 27.740 -0.176 0.000 2.039 388 C HN 1.106 nan 8.230 nan 0.000 0.466 389 G N 0.451 109.145 108.800 -0.177 0.000 2.143 389 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.248 389 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.248 389 G C -0.114 174.704 174.900 -0.135 0.000 0.991 389 G CA 0.290 45.290 45.100 -0.167 0.000 0.689 389 G HN 0.868 nan 8.290 nan 0.000 0.522 390 V N 2.005 121.847 119.914 -0.120 0.000 2.415 390 V HA 0.378 4.497 4.120 -0.002 0.000 0.267 390 V C 1.568 177.641 176.094 -0.034 0.000 1.042 390 V CA 1.033 63.286 62.300 -0.078 0.000 1.000 390 V CB 1.076 32.844 31.823 -0.092 0.000 1.015 390 V HN 0.830 nan 8.190 nan 0.000 0.478 391 S N 4.172 119.883 115.700 0.019 0.000 2.524 391 S HA 0.270 4.739 4.470 -0.002 0.000 0.215 391 S C -0.118 174.575 174.600 0.154 0.000 0.986 391 S CA -0.152 58.083 58.200 0.057 0.000 0.911 391 S CB 0.111 63.344 63.200 0.054 0.000 0.805 391 S HN 0.564 nan 8.310 nan 0.000 0.501 392 F N 1.720 121.654 119.950 -0.028 0.000 2.630 392 F HA 0.496 5.022 4.527 -0.001 0.000 0.325 392 F C -2.094 173.681 175.800 -0.041 0.000 1.184 392 F CA -0.940 57.044 58.000 -0.027 0.000 1.011 392 F CB 1.659 40.649 39.000 -0.016 0.000 1.268 392 F HN -0.029 nan 8.300 nan 0.000 0.480 393 D N 6.429 126.336 120.400 -0.821 0.000 2.461 393 D HA 0.143 4.782 4.640 -0.002 0.000 0.240 393 D C 0.748 176.445 176.300 -1.005 0.000 1.094 393 D CA -0.278 53.310 54.000 -0.686 0.000 0.868 393 D CB 1.599 42.150 40.800 -0.416 0.000 1.062 393 D HN 0.711 nan 8.370 nan 0.000 0.530 394 L N 5.147 125.839 121.223 -0.884 0.000 2.129 394 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 394 L C 1.858 178.439 176.870 -0.481 0.000 1.087 394 L CA 1.551 56.018 54.840 -0.622 0.000 0.757 394 L CB -0.529 41.466 42.059 -0.107 0.000 0.896 394 L HN 0.522 nan 8.230 nan 0.000 0.434 395 L N -1.028 119.749 121.223 -0.743 0.000 2.017 395 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 395 L C 2.234 178.907 176.870 -0.329 0.000 1.073 395 L CA 1.849 56.218 54.840 -0.785 0.000 0.745 395 L CB -0.542 40.780 42.059 -1.228 0.000 0.894 395 L HN 0.286 nan 8.230 nan 0.000 0.432 396 L N -0.651 120.380 121.223 -0.320 0.000 2.093 396 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 396 L C 2.684 179.551 176.870 -0.006 0.000 1.085 396 L CA 0.965 55.736 54.840 -0.115 0.000 0.755 396 L CB -0.981 40.989 42.059 -0.149 0.000 0.904 396 L HN 0.383 nan 8.230 nan 0.000 0.435 397 A N 0.280 123.026 122.820 -0.123 0.000 1.902 397 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 397 A C 2.555 180.297 177.584 0.263 0.000 1.181 397 A CA 1.693 53.775 52.037 0.075 0.000 0.623 397 A CB -0.641 18.409 19.000 0.084 0.000 0.818 397 A HN 0.379 nan 8.150 nan 0.000 0.443 398 A N -1.420 121.532 122.820 0.219 0.000 1.902 398 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 398 A C 2.146 179.898 177.584 0.280 0.000 1.181 398 A CA 1.704 53.970 52.037 0.382 0.000 0.623 398 A CB -0.868 18.312 19.000 0.300 0.000 0.818 398 A HN 0.741 nan 8.150 nan 0.000 0.443 399 Y N 0.675 121.021 120.300 0.077 0.000 2.165 399 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 399 Y C 1.911 177.852 175.900 0.068 0.000 1.155 399 Y CA 1.861 59.996 58.100 0.058 0.000 1.164 399 Y CB -0.355 38.109 38.460 0.007 0.000 0.978 399 Y HN 0.221 nan 8.280 nan 0.000 0.513 400 L N -0.750 120.469 121.223 -0.006 0.000 2.093 400 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 400 L C 2.478 179.313 176.870 -0.057 0.000 1.085 400 L CA 0.982 55.756 54.840 -0.111 0.000 0.755 400 L CB -0.601 41.465 42.059 0.012 0.000 0.904 400 L HN 0.277 nan 8.230 nan 0.000 0.435 401 L N -0.842 120.411 121.223 0.050 0.000 2.046 401 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 401 L C 0.337 177.267 176.870 0.101 0.000 1.077 401 L CA 1.042 55.921 54.840 0.065 0.000 0.747 401 L CB -0.094 42.009 42.059 0.074 0.000 0.896 401 L HN 0.265 nan 8.230 nan 0.000 0.432 402 D N -2.345 118.103 120.400 0.079 0.000 2.362 402 D HA 0.154 4.793 4.640 -0.002 0.000 0.232 402 D C -2.103 174.234 176.300 0.061 0.000 1.329 402 D CA -1.240 52.824 54.000 0.106 0.000 0.944 402 D CB 1.274 42.120 40.800 0.077 0.000 1.471 402 D HN -0.240 nan 8.370 nan 0.000 0.533 403 P HA -0.057 nan 4.420 nan 0.000 0.219 403 P C 1.153 178.522 177.300 0.114 0.000 1.146 403 P CA 1.063 64.154 63.100 -0.015 0.000 0.808 403 P CB 0.343 31.934 31.700 -0.181 0.000 0.779 404 A N -0.480 122.395 122.820 0.091 0.000 2.067 404 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 404 A C 2.156 179.797 177.584 0.096 0.000 1.158 404 A CA 1.196 53.288 52.037 0.092 0.000 0.661 404 A CB -0.988 18.061 19.000 0.081 0.000 0.801 404 A HN 0.090 nan 8.150 nan 0.000 0.452 405 Q N -1.018 118.844 119.800 0.103 0.000 2.226 405 Q HA -0.040 4.299 4.340 -0.002 0.000 0.204 405 Q C 1.408 177.481 176.000 0.123 0.000 0.975 405 Q CA 1.012 56.877 55.803 0.104 0.000 0.866 405 Q CB -0.699 28.107 28.738 0.113 0.000 0.915 405 Q HN 1.029 nan 8.270 nan 0.000 0.440 406 G N 0.697 109.586 108.800 0.148 0.000 2.246 406 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.273 406 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.273 406 G C 0.064 175.059 174.900 0.159 0.000 1.055 406 G CA 0.293 45.482 45.100 0.148 0.000 0.851 406 G HN 0.215 nan 8.290 nan 0.000 0.500 407 V N 0.981 121.010 119.914 0.191 0.000 2.458 407 V HA 0.268 4.387 4.120 -0.002 0.000 0.287 407 V C 1.189 177.434 176.094 0.251 0.000 1.009 407 V CA 1.432 63.866 62.300 0.224 0.000 1.091 407 V CB 0.891 32.874 31.823 0.266 0.000 0.960 407 V HN 0.689 nan 8.190 nan 0.000 0.476 408 D N 1.359 121.913 120.400 0.256 0.000 2.520 408 D HA 0.167 4.806 4.640 -0.002 0.000 0.223 408 D C -0.063 176.440 176.300 0.338 0.000 1.186 408 D CA -0.197 53.973 54.000 0.283 0.000 0.821 408 D CB 0.402 41.309 40.800 0.178 0.000 1.072 408 D HN 0.627 nan 8.370 nan 0.000 0.518 409 D N -1.220 119.301 120.400 0.201 0.000 2.583 409 D HA 0.113 4.752 4.640 -0.002 0.000 0.248 409 D C 0.923 176.858 176.300 -0.608 0.000 1.209 409 D CA -0.941 52.918 54.000 -0.235 0.000 0.848 409 D CB 1.398 42.152 40.800 -0.076 0.000 1.431 409 D HN -0.212 nan 8.370 nan 0.000 0.436 410 V N 0.820 120.112 119.914 -1.035 0.000 2.332 410 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 410 V C 2.611 178.582 176.094 -0.206 0.000 1.055 410 V CA 2.776 64.654 62.300 -0.704 0.000 1.038 410 V CB -1.149 30.353 31.823 -0.535 0.000 0.651 410 V HN 0.798 nan 8.190 nan 0.000 0.450 411 A N 0.031 122.787 122.820 -0.106 0.000 1.908 411 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 411 A C 2.430 180.052 177.584 0.064 0.000 1.181 411 A CA 2.308 54.360 52.037 0.024 0.000 0.627 411 A CB -0.811 18.212 19.000 0.038 0.000 0.818 411 A HN 0.602 nan 8.150 nan 0.000 0.445 412 A N -0.416 122.438 122.820 0.056 0.000 1.930 412 A HA 0.206 4.525 4.320 -0.002 0.000 0.217 412 A C 2.474 180.156 177.584 0.163 0.000 1.175 412 A CA 1.980 54.082 52.037 0.109 0.000 0.627 412 A CB -0.887 18.185 19.000 0.119 0.000 0.815 412 A HN 1.028 nan 8.150 nan 0.000 0.443 413 A N -0.129 122.798 122.820 0.178 0.000 1.898 413 A HA 0.230 4.549 4.320 -0.002 0.000 0.216 413 A C 2.494 180.266 177.584 0.314 0.000 1.181 413 A CA 1.839 54.036 52.037 0.268 0.000 0.620 413 A CB -0.994 18.135 19.000 0.214 0.000 0.819 413 A HN 1.020 nan 8.150 nan 0.000 0.442 414 A N -0.230 122.708 122.820 0.196 0.000 1.933 414 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 414 A C 2.085 179.836 177.584 0.279 0.000 1.175 414 A CA 2.067 54.244 52.037 0.234 0.000 0.628 414 A CB -0.454 18.676 19.000 0.217 0.000 0.814 414 A HN 0.521 nan 8.150 nan 0.000 0.444 415 K N -0.843 119.685 120.400 0.213 0.000 2.152 415 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 415 K C 1.906 178.593 176.600 0.145 0.000 1.048 415 K CA 1.511 57.895 56.287 0.162 0.000 0.933 415 K CB -0.261 32.310 32.500 0.119 0.000 0.721 415 K HN 0.538 nan 8.250 nan 0.000 0.447 416 M N 0.224 119.929 119.600 0.176 0.000 2.346 416 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 416 M C 0.715 177.043 176.300 0.047 0.000 1.064 416 M CA 1.323 56.688 55.300 0.108 0.000 1.083 416 M CB 0.253 32.939 32.600 0.144 0.000 1.399 416 M HN -0.108 nan 8.290 nan 0.000 0.435 417 K N 0.344 120.814 120.400 0.117 0.000 2.618 417 K HA 0.156 4.475 4.320 -0.002 0.000 0.207 417 K C -0.025 176.652 176.600 0.128 0.000 1.058 417 K CA 0.067 56.405 56.287 0.084 0.000 1.086 417 K CB 0.680 33.248 32.500 0.114 0.000 0.827 417 K HN 0.236 nan 8.250 nan 0.000 0.481 418 Q N -0.837 119.032 119.800 0.115 0.000 2.480 418 Q HA -0.268 4.071 4.340 -0.002 0.000 0.265 418 Q C -0.642 175.435 176.000 0.129 0.000 1.072 418 Q CA 0.938 56.797 55.803 0.094 0.000 1.018 418 Q CB -2.866 25.904 28.738 0.053 0.000 1.433 418 Q HN 0.501 nan 8.270 nan 0.000 0.513 419 Y N 0.597 120.936 120.300 0.065 0.000 2.353 419 Y HA 0.263 4.815 4.550 0.003 0.000 0.340 419 Y C 0.874 176.808 175.900 0.058 0.000 0.972 419 Y CA -0.196 57.944 58.100 0.067 0.000 1.157 419 Y CB 0.772 39.288 38.460 0.094 0.000 1.157 419 Y HN 0.023 nan 8.280 nan 0.000 0.495 420 E N 3.729 123.833 120.200 -0.160 0.000 2.758 420 E HA 0.220 4.569 4.350 -0.002 0.000 0.215 420 E C 0.391 176.926 176.600 -0.109 0.000 0.985 420 E CA -0.086 56.285 56.400 -0.049 0.000 1.102 420 E CB 0.871 30.552 29.700 -0.031 0.000 1.042 420 E HN 0.635 nan 8.360 nan 0.000 0.480 421 A N 1.555 124.183 122.820 -0.320 0.000 2.728 421 A HA 0.284 4.603 4.320 -0.002 0.000 0.258 421 A C 0.073 177.701 177.584 0.074 0.000 1.454 421 A CA 0.028 51.967 52.037 -0.164 0.000 1.146 421 A CB -0.063 18.761 19.000 -0.293 0.000 0.985 421 A HN 0.106 nan 8.150 nan 0.000 0.603 422 V N -0.422 119.563 119.914 0.119 0.000 2.891 422 V HA 0.442 4.561 4.120 -0.002 0.000 0.304 422 V C -0.885 175.272 176.094 0.104 0.000 1.171 422 V CA -0.990 61.398 62.300 0.147 0.000 0.943 422 V CB 1.997 33.934 31.823 0.191 0.000 1.037 422 V HN 0.620 nan 8.190 nan 0.000 0.427 423 R N 5.922 126.489 120.500 0.110 0.000 2.500 423 R HA 0.529 4.868 4.340 -0.002 0.000 0.277 423 R C -2.507 173.819 176.300 0.043 0.000 1.026 423 R CA -1.742 54.375 56.100 0.030 0.000 1.058 423 R CB 1.462 31.715 30.300 -0.077 0.000 1.078 423 R HN 0.570 nan 8.270 nan 0.000 0.509 424 P HA 0.005 nan 4.420 nan 0.000 0.275 424 P C -0.470 176.782 177.300 -0.080 0.000 1.227 424 P CA -0.233 62.862 63.100 -0.008 0.000 0.781 424 P CB 0.788 32.486 31.700 -0.005 0.000 0.906 425 D N 1.734 122.133 120.400 -0.002 0.000 2.133 425 D HA -0.217 4.422 4.640 -0.002 0.000 0.195 425 D C 1.583 177.833 176.300 -0.084 0.000 0.997 425 D CA 1.529 55.513 54.000 -0.026 0.000 0.840 425 D CB -0.180 40.783 40.800 0.272 0.000 0.947 425 D HN 0.618 nan 8.370 nan 0.000 0.452 426 E N 0.371 120.573 120.200 0.002 0.000 2.160 426 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 426 E C 1.895 178.460 176.600 -0.059 0.000 0.991 426 E CA 0.986 57.393 56.400 0.013 0.000 0.810 426 E CB 0.029 29.746 29.700 0.029 0.000 0.742 426 E HN 0.198 nan 8.360 nan 0.000 0.466 427 A N 0.085 122.835 122.820 -0.117 0.000 2.066 427 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 427 A C 2.154 179.604 177.584 -0.222 0.000 1.157 427 A CA 0.939 52.894 52.037 -0.136 0.000 0.670 427 A CB 0.047 18.972 19.000 -0.125 0.000 0.804 427 A HN 0.210 nan 8.150 nan 0.000 0.453 428 V N -2.210 117.462 119.914 -0.403 0.000 2.492 428 V HA -0.094 4.025 4.120 -0.002 0.000 0.241 428 V C 2.014 177.854 176.094 -0.423 0.000 1.041 428 V CA 1.205 63.159 62.300 -0.577 0.000 1.057 428 V CB -0.845 30.280 31.823 -1.164 0.000 0.711 428 V HN 0.687 nan 8.190 nan 0.000 0.468 429 Y N 0.621 120.865 120.300 -0.093 0.000 2.510 429 Y HA 0.494 5.044 4.550 -0.000 0.000 0.273 429 Y C 1.609 177.495 175.900 -0.024 0.000 1.119 429 Y CA 0.383 58.461 58.100 -0.038 0.000 1.286 429 Y CB 0.176 38.632 38.460 -0.007 0.000 1.061 429 Y HN 0.373 nan 8.280 nan 0.000 0.542 430 G N 1.771 110.622 108.800 0.085 0.000 2.782 430 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.228 430 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.228 430 G C -0.953 173.992 174.900 0.075 0.000 1.372 430 G CA -0.337 44.796 45.100 0.055 0.000 0.862 430 G HN 0.355 nan 8.290 nan 0.000 0.547 431 K N -0.487 119.942 120.400 0.050 0.000 2.469 431 K HA 0.789 5.108 4.320 -0.002 0.000 0.254 431 K C 0.870 177.490 176.600 0.033 0.000 0.939 431 K CA 0.014 56.329 56.287 0.047 0.000 0.812 431 K CB 1.843 34.368 32.500 0.043 0.000 1.301 431 K HN 2.610 nan 8.250 nan 0.000 0.433 432 G N 1.501 110.319 108.800 0.029 0.000 2.556 432 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.283 432 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.283 432 G C 0.965 175.875 174.900 0.017 0.000 1.177 432 G CA 0.821 45.933 45.100 0.020 0.000 0.978 432 G HN 1.129 nan 8.290 nan 0.000 0.554 433 A N -0.428 122.400 122.820 0.013 0.000 2.076 433 A HA 0.020 4.339 4.320 -0.002 0.000 0.220 433 A C 2.142 179.734 177.584 0.014 0.000 1.160 433 A CA 2.509 54.553 52.037 0.011 0.000 0.653 433 A CB -0.347 18.659 19.000 0.009 0.000 0.801 433 A HN 0.643 nan 8.150 nan 0.000 0.455 434 K N -1.108 119.303 120.400 0.018 0.000 2.367 434 K HA 0.094 4.413 4.320 -0.002 0.000 0.194 434 K C 0.824 177.444 176.600 0.032 0.000 1.027 434 K CA -0.332 55.968 56.287 0.021 0.000 1.075 434 K CB 0.256 32.767 32.500 0.018 0.000 0.845 434 K HN 0.390 nan 8.250 nan 0.000 0.529 435 R N 1.457 121.980 120.500 0.037 0.000 2.570 435 R HA 0.193 4.532 4.340 -0.002 0.000 0.277 435 R C -0.981 175.348 176.300 0.050 0.000 1.039 435 R CA 0.272 56.406 56.100 0.057 0.000 1.065 435 R CB 0.403 30.732 30.300 0.048 0.000 0.964 435 R HN 0.106 nan 8.270 nan 0.000 0.428 436 A N 3.134 126.003 122.820 0.081 0.000 2.590 436 A HA 0.290 4.609 4.320 -0.002 0.000 0.294 436 A C -1.375 176.286 177.584 0.129 0.000 1.046 436 A CA -0.825 51.252 52.037 0.067 0.000 0.684 436 A CB 1.169 20.199 19.000 0.050 0.000 1.279 436 A HN 0.450 nan 8.150 nan 0.000 0.415 437 V N 2.758 122.727 119.914 0.092 0.000 2.508 437 V HA 0.324 4.443 4.120 -0.002 0.000 0.281 437 V C -1.653 174.526 176.094 0.142 0.000 1.041 437 V CA -0.488 61.902 62.300 0.151 0.000 1.016 437 V CB 0.351 32.220 31.823 0.077 0.000 0.984 437 V HN 0.825 nan 8.190 nan 0.000 0.478 438 P HA 0.191 nan 4.420 nan 0.000 0.275 438 P C -0.208 177.129 177.300 0.061 0.000 1.266 438 P CA -0.590 62.558 63.100 0.079 0.000 0.793 438 P CB 0.412 32.133 31.700 0.036 0.000 1.074 439 D N 0.217 120.635 120.400 0.029 0.000 2.378 439 D HA -0.068 4.571 4.640 -0.002 0.000 0.238 439 D C 1.270 177.573 176.300 0.005 0.000 1.180 439 D CA 0.183 54.195 54.000 0.021 0.000 0.895 439 D CB 0.549 41.354 40.800 0.008 0.000 1.192 439 D HN 0.510 nan 8.370 nan 0.000 0.438 440 E N 1.181 121.383 120.200 0.003 0.000 2.114 440 E HA -0.199 4.149 4.350 -0.002 0.000 0.199 440 E C -0.964 175.554 176.600 -0.136 0.000 1.008 440 E CA 1.275 57.645 56.400 -0.049 0.000 0.810 440 E CB -0.332 29.369 29.700 0.002 0.000 0.739 440 E HN 0.264 nan 8.360 nan 0.000 0.456 441 P HA -0.147 nan 4.420 nan 0.000 0.214 441 P C 1.529 178.801 177.300 -0.046 0.000 1.162 441 P CA 1.164 64.239 63.100 -0.041 0.000 0.879 441 P CB 0.036 31.727 31.700 -0.014 0.000 0.786 442 V N -0.510 119.379 119.914 -0.042 0.000 2.358 442 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 442 V C 2.409 178.471 176.094 -0.053 0.000 1.047 442 V CA 1.547 63.821 62.300 -0.042 0.000 1.035 442 V CB -1.277 30.520 31.823 -0.043 0.000 0.658 442 V HN 0.044 nan 8.190 nan 0.000 0.452 443 L N 1.064 122.255 121.223 -0.052 0.000 1.994 443 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 443 L C 2.477 179.257 176.870 -0.150 0.000 1.071 443 L CA 2.468 57.307 54.840 -0.002 0.000 0.745 443 L CB -0.970 41.127 42.059 0.063 0.000 0.892 443 L HN 0.208 nan 8.230 nan 0.000 0.431 444 A N -0.952 121.559 122.820 -0.514 0.000 1.908 444 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 444 A C 2.348 179.529 177.584 -0.672 0.000 1.181 444 A CA 1.936 53.383 52.037 -0.983 0.000 0.627 444 A CB -0.775 17.430 19.000 -1.324 0.000 0.818 444 A HN 0.654 nan 8.150 nan 0.000 0.445 445 E N -1.413 118.569 120.200 -0.363 0.000 2.106 445 E HA -0.254 4.095 4.350 -0.002 0.000 0.192 445 E C 1.909 178.422 176.600 -0.145 0.000 0.984 445 E CA 1.184 57.433 56.400 -0.252 0.000 0.806 445 E CB -0.203 29.517 29.700 0.034 0.000 0.750 445 E HN 0.793 nan 8.360 nan 0.000 0.458 446 H N 0.710 119.678 119.070 -0.170 0.000 2.321 446 H HA -0.064 4.490 4.556 -0.003 0.000 0.300 446 H C 1.985 177.263 175.328 -0.082 0.000 1.087 446 H CA 1.754 57.730 56.048 -0.121 0.000 1.319 446 H CB -0.263 29.412 29.762 -0.145 0.000 1.379 446 H HN 0.137 nan 8.280 nan 0.000 0.501 447 L N -0.663 120.450 121.223 -0.184 0.000 2.093 447 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 447 L C 2.524 179.304 176.870 -0.150 0.000 1.085 447 L CA 0.985 55.730 54.840 -0.158 0.000 0.755 447 L CB -0.460 41.648 42.059 0.083 0.000 0.904 447 L HN 0.205 nan 8.230 nan 0.000 0.435 448 V N -0.110 119.673 119.914 -0.218 0.000 2.427 448 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 448 V C 2.620 178.645 176.094 -0.115 0.000 1.051 448 V CA 1.531 63.703 62.300 -0.214 0.000 1.048 448 V CB -0.539 31.000 31.823 -0.474 0.000 0.666 448 V HN 0.395 nan 8.190 nan 0.000 0.456 449 R N -0.168 120.270 120.500 -0.104 0.000 2.096 449 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 449 R C 2.412 178.706 176.300 -0.011 0.000 1.127 449 R CA 1.242 57.339 56.100 -0.004 0.000 0.968 449 R CB -0.199 30.122 30.300 0.035 0.000 0.861 449 R HN 0.495 nan 8.270 nan 0.000 0.440 450 K N 0.069 120.395 120.400 -0.123 0.000 2.025 450 K HA -0.048 4.270 4.320 -0.002 0.000 0.207 450 K C 2.166 178.738 176.600 -0.047 0.000 1.049 450 K CA 1.271 57.479 56.287 -0.132 0.000 0.933 450 K CB -0.138 32.208 32.500 -0.256 0.000 0.714 450 K HN 0.112 nan 8.250 nan 0.000 0.438 451 A N 1.736 124.542 122.820 -0.025 0.000 1.908 451 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 451 A C 2.396 180.027 177.584 0.079 0.000 1.181 451 A CA 1.941 54.002 52.037 0.040 0.000 0.627 451 A CB -0.659 18.357 19.000 0.026 0.000 0.818 451 A HN 0.347 nan 8.150 nan 0.000 0.445 452 A N -0.175 122.679 122.820 0.057 0.000 1.902 452 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 452 A C 2.507 180.161 177.584 0.117 0.000 1.181 452 A CA 2.141 54.252 52.037 0.124 0.000 0.623 452 A CB -1.001 18.078 19.000 0.132 0.000 0.818 452 A HN 1.043 nan 8.150 nan 0.000 0.443 453 A N 0.046 122.860 122.820 -0.010 0.000 1.858 453 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 453 A C 2.124 179.590 177.584 -0.196 0.000 1.190 453 A CA 1.528 53.362 52.037 -0.339 0.000 0.617 453 A CB -0.666 18.165 19.000 -0.281 0.000 0.827 453 A HN 0.485 nan 8.150 nan 0.000 0.443 454 I N -1.654 118.906 120.570 -0.016 0.000 2.151 454 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 454 I C 2.541 178.743 176.117 0.141 0.000 1.080 454 I CA 1.683 63.037 61.300 0.089 0.000 1.339 454 I CB -0.368 37.734 38.000 0.171 0.000 1.039 454 I HN 0.719 nan 8.210 nan 0.000 0.409 455 W N 1.990 123.273 121.300 -0.028 0.000 2.342 455 W HA -0.292 4.364 4.660 -0.007 0.000 0.297 455 W C 2.394 178.881 176.519 -0.053 0.000 1.213 455 W CA 2.033 59.366 57.345 -0.020 0.000 1.251 455 W CB 0.029 29.494 29.460 0.008 0.000 1.136 455 W HN 0.190 nan 8.180 nan 0.000 0.526 456 E N 0.583 120.794 120.200 0.018 0.000 2.112 456 E HA -0.126 4.222 4.350 -0.002 0.000 0.190 456 E C 2.111 178.636 176.600 -0.124 0.000 0.979 456 E CA 1.367 57.712 56.400 -0.090 0.000 0.814 456 E CB -0.851 28.835 29.700 -0.023 0.000 0.762 456 E HN 0.336 nan 8.360 nan 0.000 0.460 457 L N 0.477 121.628 121.223 -0.120 0.000 2.509 457 L HA 0.146 4.485 4.340 -0.002 0.000 0.222 457 L C 2.339 179.220 176.870 0.018 0.000 1.123 457 L CA 0.508 55.361 54.840 0.021 0.000 0.856 457 L CB -0.256 41.829 42.059 0.042 0.000 0.985 457 L HN 0.223 nan 8.230 nan 0.000 0.456 458 E N 1.210 121.258 120.200 -0.252 0.000 2.023 458 E HA -0.303 4.046 4.350 -0.002 0.000 0.196 458 E C 2.319 178.634 176.600 -0.476 0.000 1.003 458 E CA 1.544 57.514 56.400 -0.717 0.000 0.809 458 E CB 0.049 29.258 29.700 -0.819 0.000 0.755 458 E HN 0.307 nan 8.360 nan 0.000 0.449 459 R N -0.073 120.239 120.500 -0.313 0.000 2.083 459 R HA -0.101 4.238 4.340 -0.002 0.000 0.237 459 R C -0.658 175.585 176.300 -0.094 0.000 1.137 459 R CA 1.933 57.911 56.100 -0.204 0.000 0.951 459 R CB -0.794 29.393 30.300 -0.188 0.000 0.851 459 R HN 0.243 nan 8.270 nan 0.000 0.434 460 P HA -0.124 nan 4.420 nan 0.000 0.216 460 P C 0.697 177.987 177.300 -0.018 0.000 1.153 460 P CA 1.296 64.386 63.100 -0.017 0.000 0.848 460 P CB -0.046 31.664 31.700 0.017 0.000 0.787 461 F N -1.068 118.863 119.950 -0.030 0.000 2.146 461 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 461 F C 2.226 178.060 175.800 0.056 0.000 1.096 461 F CA 1.241 59.280 58.000 0.065 0.000 1.275 461 F CB -1.144 37.997 39.000 0.235 0.000 1.008 461 F HN -0.206 nan 8.300 nan 0.000 0.480 462 L N -0.552 120.758 121.223 0.145 0.000 2.093 462 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 462 L C 2.006 178.892 176.870 0.027 0.000 1.085 462 L CA 1.071 55.960 54.840 0.082 0.000 0.755 462 L CB -0.651 41.391 42.059 -0.028 0.000 0.904 462 L HN 0.060 nan 8.230 nan 0.000 0.435 463 D N -0.062 120.331 120.400 -0.012 0.000 2.097 463 D HA -0.231 4.408 4.640 -0.002 0.000 0.195 463 D C 2.034 178.315 176.300 -0.031 0.000 0.989 463 D CA 1.250 55.232 54.000 -0.030 0.000 0.827 463 D CB -0.018 40.755 40.800 -0.046 0.000 0.966 463 D HN 0.341 nan 8.370 nan 0.000 0.456 464 E N 0.149 120.320 120.200 -0.049 0.000 2.106 464 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 464 E C 2.301 178.883 176.600 -0.031 0.000 0.984 464 E CA 0.354 56.716 56.400 -0.063 0.000 0.806 464 E CB -0.061 29.563 29.700 -0.127 0.000 0.750 464 E HN 0.201 nan 8.360 nan 0.000 0.458 465 L N 0.375 121.604 121.223 0.010 0.000 2.046 465 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 465 L C 2.806 179.678 176.870 0.003 0.000 1.077 465 L CA 1.192 56.051 54.840 0.032 0.000 0.747 465 L CB -0.311 41.806 42.059 0.097 0.000 0.896 465 L HN 0.087 nan 8.230 nan 0.000 0.432 466 R N 0.476 120.976 120.500 -0.000 0.000 2.081 466 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 466 R C 2.331 178.611 176.300 -0.033 0.000 1.131 466 R CA 1.485 57.575 56.100 -0.016 0.000 0.960 466 R CB -0.263 30.029 30.300 -0.015 0.000 0.856 466 R HN 0.179 nan 8.270 nan 0.000 0.436 467 R N -0.109 120.372 120.500 -0.032 0.000 2.096 467 R HA -0.036 4.303 4.340 -0.002 0.000 0.235 467 R C 1.245 177.519 176.300 -0.043 0.000 1.127 467 R CA 1.474 57.554 56.100 -0.034 0.000 0.968 467 R CB -0.314 29.968 30.300 -0.031 0.000 0.861 467 R HN 0.263 nan 8.270 nan 0.000 0.440 468 N N 0.807 119.476 118.700 -0.052 0.000 2.461 468 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 468 N C -0.444 175.009 175.510 -0.094 0.000 1.134 468 N CA 0.422 53.427 53.050 -0.075 0.000 0.878 468 N CB 0.183 38.618 38.487 -0.086 0.000 0.972 468 N HN 0.197 nan 8.380 nan 0.000 0.456 469 E N -0.609 119.531 120.200 -0.101 0.000 2.513 469 E HA -0.256 4.093 4.350 -0.002 0.000 0.257 469 E C -0.256 176.260 176.600 -0.140 0.000 1.098 469 E CA 0.268 56.563 56.400 -0.174 0.000 0.752 469 E CB -1.553 27.945 29.700 -0.337 0.000 1.324 469 E HN 0.534 nan 8.360 nan 0.000 0.403 470 Q N -0.558 119.215 119.800 -0.045 0.000 2.171 470 Q HA -0.009 4.330 4.340 -0.002 0.000 0.218 470 Q C 1.403 177.424 176.000 0.035 0.000 0.822 470 Q CA 0.257 56.069 55.803 0.015 0.000 0.987 470 Q CB 0.495 29.242 28.738 0.015 0.000 1.144 470 Q HN 0.368 nan 8.270 nan 0.000 0.494 471 D N 1.198 121.611 120.400 0.022 0.000 2.097 471 D HA -0.223 4.416 4.640 -0.002 0.000 0.195 471 D C 1.531 177.858 176.300 0.045 0.000 0.989 471 D CA 1.050 55.075 54.000 0.042 0.000 0.827 471 D CB -0.128 40.688 40.800 0.026 0.000 0.966 471 D HN 0.157 nan 8.370 nan 0.000 0.456 472 R N -0.270 120.253 120.500 0.038 0.000 2.115 472 R HA 0.001 4.340 4.340 -0.002 0.000 0.230 472 R C 2.467 178.797 176.300 0.050 0.000 1.111 472 R CA 0.399 56.525 56.100 0.043 0.000 0.976 472 R CB -0.359 29.968 30.300 0.045 0.000 0.870 472 R HN 0.160 nan 8.270 nan 0.000 0.445 473 L N 0.991 122.252 121.223 0.064 0.000 2.083 473 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 473 L C 1.935 178.833 176.870 0.046 0.000 1.083 473 L CA 1.523 56.398 54.840 0.060 0.000 0.752 473 L CB -0.403 41.698 42.059 0.070 0.000 0.899 473 L HN 0.133 nan 8.230 nan 0.000 0.433 474 L N -1.631 119.622 121.223 0.050 0.000 2.049 474 L HA -0.049 4.290 4.340 -0.002 0.000 0.203 474 L C 2.258 179.145 176.870 0.027 0.000 1.074 474 L CA 1.733 56.598 54.840 0.042 0.000 0.749 474 L CB -0.630 41.468 42.059 0.065 0.000 0.907 474 L HN 0.046 nan 8.230 nan 0.000 0.439 475 V N -0.248 119.690 119.914 0.039 0.000 2.453 475 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 475 V C 2.163 178.265 176.094 0.014 0.000 1.048 475 V CA 1.928 64.246 62.300 0.030 0.000 1.049 475 V CB -0.598 31.248 31.823 0.039 0.000 0.672 475 V HN 0.510 nan 8.190 nan 0.000 0.457 476 E N -1.082 119.128 120.200 0.017 0.000 2.452 476 E HA 0.122 4.471 4.350 -0.002 0.000 0.197 476 E C 1.503 178.107 176.600 0.005 0.000 1.022 476 E CA 0.145 56.551 56.400 0.009 0.000 0.890 476 E CB 0.649 30.357 29.700 0.014 0.000 0.918 476 E HN 0.429 nan 8.360 nan 0.000 0.496 477 L N 0.157 121.386 121.223 0.009 0.000 2.919 477 L HA 0.117 4.456 4.340 -0.002 0.000 0.169 477 L C 1.772 178.642 176.870 -0.000 0.000 1.228 477 L CA 0.515 55.358 54.840 0.006 0.000 0.862 477 L CB 0.211 42.278 42.059 0.014 0.000 1.313 477 L HN -0.227 nan 8.230 nan 0.000 0.526 478 E N 0.197 120.403 120.200 0.009 0.000 2.058 478 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 478 E C 2.010 178.592 176.600 -0.030 0.000 0.997 478 E CA 1.684 58.085 56.400 0.002 0.000 0.801 478 E CB -0.289 29.428 29.700 0.028 0.000 0.746 478 E HN 0.607 nan 8.360 nan 0.000 0.450 479 Q N -0.344 119.434 119.800 -0.036 0.000 2.046 479 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 479 Q C -0.528 175.442 176.000 -0.051 0.000 0.975 479 Q CA 1.385 57.153 55.803 -0.058 0.000 0.836 479 Q CB -0.828 27.877 28.738 -0.056 0.000 0.896 479 Q HN 0.245 nan 8.270 nan 0.000 0.428 480 P HA -0.151 nan 4.420 nan 0.000 0.217 480 P C 1.246 178.521 177.300 -0.041 0.000 1.150 480 P CA 0.837 63.915 63.100 -0.038 0.000 0.832 480 P CB 0.008 31.692 31.700 -0.028 0.000 0.787 481 L N -0.647 120.553 121.223 -0.038 0.000 2.131 481 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 481 L C 2.360 179.199 176.870 -0.052 0.000 1.092 481 L CA 1.780 56.592 54.840 -0.046 0.000 0.759 481 L CB -1.443 40.592 42.059 -0.041 0.000 0.903 481 L HN -0.103 nan 8.230 nan 0.000 0.435 482 S N -1.363 114.305 115.700 -0.054 0.000 2.370 482 S HA -0.192 4.277 4.470 -0.002 0.000 0.226 482 S C 2.073 176.646 174.600 -0.045 0.000 1.033 482 S CA 1.696 59.862 58.200 -0.056 0.000 1.011 482 S CB -0.308 62.843 63.200 -0.081 0.000 0.852 482 S HN 0.678 nan 8.310 nan 0.000 0.457 483 S N 1.061 116.730 115.700 -0.052 0.000 2.383 483 S HA 0.094 4.563 4.470 -0.002 0.000 0.227 483 S C 1.729 176.313 174.600 -0.027 0.000 1.026 483 S CA 1.127 59.297 58.200 -0.048 0.000 0.981 483 S CB -0.344 62.821 63.200 -0.058 0.000 0.818 483 S HN 0.522 nan 8.310 nan 0.000 0.472 484 I N 1.379 121.931 120.570 -0.030 0.000 2.252 484 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 484 I C 1.977 178.089 176.117 -0.007 0.000 1.102 484 I CA 1.049 62.336 61.300 -0.022 0.000 1.385 484 I CB -0.335 37.641 38.000 -0.040 0.000 1.064 484 I HN 0.229 nan 8.210 nan 0.000 0.414 485 L N 0.454 121.663 121.223 -0.022 0.000 2.131 485 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 485 L C 2.840 179.804 176.870 0.157 0.000 1.092 485 L CA 1.149 55.996 54.840 0.011 0.000 0.759 485 L CB -0.709 41.345 42.059 -0.007 0.000 0.903 485 L HN 0.237 nan 8.230 nan 0.000 0.435 486 A N 0.184 123.068 122.820 0.108 0.000 1.902 486 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 486 A C 2.164 179.856 177.584 0.181 0.000 1.181 486 A CA 1.626 53.744 52.037 0.136 0.000 0.623 486 A CB -0.369 18.643 19.000 0.021 0.000 0.818 486 A HN 0.470 nan 8.150 nan 0.000 0.443 487 E N -0.664 119.606 120.200 0.116 0.000 2.072 487 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 487 E C 2.080 178.793 176.600 0.187 0.000 0.985 487 E CA 1.317 57.795 56.400 0.131 0.000 0.801 487 E CB -0.294 29.437 29.700 0.052 0.000 0.750 487 E HN 0.651 nan 8.360 nan 0.000 0.452 488 M N 0.800 120.510 119.600 0.183 0.000 2.080 488 M HA -0.204 4.275 4.480 -0.002 0.000 0.260 488 M C 2.117 178.604 176.300 0.312 0.000 1.068 488 M CA 1.659 57.094 55.300 0.224 0.000 1.109 488 M CB -0.199 32.521 32.600 0.200 0.000 1.342 488 M HN 0.061 nan 8.290 nan 0.000 0.405 489 E N -0.291 120.164 120.200 0.425 0.000 2.051 489 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 489 E C 1.833 178.776 176.600 0.572 0.000 0.991 489 E CA 1.345 58.057 56.400 0.520 0.000 0.799 489 E CB -0.336 29.766 29.700 0.670 0.000 0.748 489 E HN 0.392 nan 8.360 nan 0.000 0.449 490 F N 1.767 121.927 119.950 0.349 0.000 2.095 490 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 490 F C 2.244 178.101 175.800 0.096 0.000 1.104 490 F CA 1.435 59.529 58.000 0.157 0.000 1.232 490 F CB -0.488 38.476 39.000 -0.060 0.000 0.987 490 F HN -0.055 nan 8.300 nan 0.000 0.475 491 A N 0.208 123.017 122.820 -0.018 0.000 1.902 491 A HA 0.251 4.570 4.320 -0.002 0.000 0.217 491 A C 1.733 179.240 177.584 -0.128 0.000 1.181 491 A CA 1.423 53.361 52.037 -0.164 0.000 0.623 491 A CB -1.582 17.362 19.000 -0.093 0.000 0.818 491 A HN 1.091 nan 8.150 nan 0.000 0.443 492 G N -2.562 106.192 108.800 -0.078 0.000 2.877 492 G HA2 0.011 3.970 3.960 -0.002 0.000 0.279 492 G HA3 0.011 3.970 3.960 -0.002 0.000 0.279 492 G C -0.465 174.327 174.900 -0.179 0.000 1.431 492 G CA -0.304 44.595 45.100 -0.335 0.000 0.883 492 G HN 1.209 nan 8.290 nan 0.000 0.547 493 V N 0.760 120.565 119.914 -0.181 0.000 2.531 493 V HA 0.553 4.672 4.120 -0.002 0.000 0.301 493 V C 0.602 176.677 176.094 -0.030 0.000 1.034 493 V CA -0.637 61.642 62.300 -0.034 0.000 0.865 493 V CB 1.689 33.554 31.823 0.072 0.000 0.995 493 V HN 0.959 nan 8.190 nan 0.000 0.424 494 K N 3.039 123.428 120.400 -0.018 0.000 2.326 494 K HA 0.552 4.871 4.320 -0.002 0.000 0.275 494 K C -1.031 175.541 176.600 -0.048 0.000 1.018 494 K CA -0.213 56.048 56.287 -0.044 0.000 0.962 494 K CB 1.166 33.638 32.500 -0.047 0.000 0.953 494 K HN 0.507 nan 8.250 nan 0.000 0.475 495 V N 3.341 123.188 119.914 -0.112 0.000 2.604 495 V HA 0.085 4.203 4.120 -0.002 0.000 0.305 495 V C -0.461 175.545 176.094 -0.146 0.000 1.043 495 V CA -0.873 61.298 62.300 -0.214 0.000 0.888 495 V CB 1.674 33.334 31.823 -0.271 0.000 0.995 495 V HN 0.818 nan 8.190 nan 0.000 0.429 496 D N 3.065 123.376 120.400 -0.148 0.000 2.483 496 D HA 0.090 4.729 4.640 -0.002 0.000 0.220 496 D C 1.511 177.750 176.300 -0.101 0.000 1.173 496 D CA 0.250 54.195 54.000 -0.092 0.000 0.964 496 D CB 1.203 41.964 40.800 -0.064 0.000 1.046 496 D HN 0.774 nan 8.370 nan 0.000 0.517 497 T N 0.774 115.275 114.554 -0.088 0.000 2.759 497 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 497 T C 1.715 176.380 174.700 -0.059 0.000 1.042 497 T CA 0.910 62.964 62.100 -0.077 0.000 1.140 497 T CB 0.019 68.851 68.868 -0.060 0.000 0.864 497 T HN 0.262 nan 8.240 nan 0.000 0.455 498 K N 0.457 120.828 120.400 -0.048 0.000 2.147 498 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 498 K C 2.627 179.202 176.600 -0.042 0.000 1.049 498 K CA 1.100 57.364 56.287 -0.038 0.000 0.936 498 K CB -0.138 32.343 32.500 -0.030 0.000 0.722 498 K HN 0.177 nan 8.250 nan 0.000 0.446 499 R N 1.495 121.964 120.500 -0.050 0.000 2.075 499 R HA -0.013 4.326 4.340 -0.002 0.000 0.232 499 R C 1.896 178.161 176.300 -0.059 0.000 1.126 499 R CA 1.251 57.319 56.100 -0.053 0.000 0.963 499 R CB -0.606 29.659 30.300 -0.058 0.000 0.858 499 R HN 0.132 nan 8.270 nan 0.000 0.435 500 L N 0.234 121.416 121.223 -0.068 0.000 2.056 500 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 500 L C 2.182 179.027 176.870 -0.043 0.000 1.078 500 L CA 1.777 56.581 54.840 -0.061 0.000 0.749 500 L CB -0.376 41.637 42.059 -0.076 0.000 0.901 500 L HN 0.338 nan 8.230 nan 0.000 0.433 501 E N -0.558 119.617 120.200 -0.041 0.000 2.150 501 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 501 E C 2.062 178.645 176.600 -0.030 0.000 0.985 501 E CA 0.972 57.353 56.400 -0.032 0.000 0.814 501 E CB -0.054 29.628 29.700 -0.030 0.000 0.752 501 E HN 0.483 nan 8.360 nan 0.000 0.466 502 Q N 0.682 120.462 119.800 -0.033 0.000 2.084 502 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 502 Q C 2.122 178.103 176.000 -0.033 0.000 0.978 502 Q CA 1.340 57.125 55.803 -0.031 0.000 0.844 502 Q CB 0.010 28.727 28.738 -0.034 0.000 0.898 502 Q HN 0.297 nan 8.270 nan 0.000 0.426 503 M N -0.309 119.268 119.600 -0.038 0.000 2.175 503 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 503 M C 2.168 178.449 176.300 -0.030 0.000 1.063 503 M CA 1.293 56.570 55.300 -0.038 0.000 1.119 503 M CB -0.341 32.233 32.600 -0.042 0.000 1.377 503 M HN 0.401 nan 8.290 nan 0.000 0.415 504 G N 0.980 109.764 108.800 -0.027 0.000 2.440 504 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 504 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 504 G C 1.622 176.507 174.900 -0.026 0.000 1.154 504 G CA 0.817 45.902 45.100 -0.025 0.000 0.767 504 G HN 0.405 nan 8.290 nan 0.000 0.552 505 K N 0.393 120.779 120.400 -0.023 0.000 2.097 505 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 505 K C 2.440 179.028 176.600 -0.019 0.000 1.050 505 K CA 1.283 57.558 56.287 -0.019 0.000 0.938 505 K CB -0.117 32.373 32.500 -0.017 0.000 0.718 505 K HN 0.403 nan 8.250 nan 0.000 0.442 506 E N 0.861 121.048 120.200 -0.022 0.000 2.106 506 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 506 E C 2.071 178.656 176.600 -0.024 0.000 0.984 506 E CA 0.771 57.159 56.400 -0.020 0.000 0.806 506 E CB -0.041 29.645 29.700 -0.023 0.000 0.750 506 E HN 0.222 nan 8.360 nan 0.000 0.458 507 L N 0.656 121.859 121.223 -0.033 0.000 2.027 507 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 507 L C 2.600 179.440 176.870 -0.050 0.000 1.074 507 L CA 0.937 55.747 54.840 -0.049 0.000 0.745 507 L CB -0.420 41.606 42.059 -0.055 0.000 0.898 507 L HN 0.134 nan 8.230 nan 0.000 0.433 508 A N -0.626 122.171 122.820 -0.037 0.000 2.024 508 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 508 A C 2.290 179.865 177.584 -0.016 0.000 1.164 508 A CA 1.845 53.865 52.037 -0.028 0.000 0.643 508 A CB -0.430 18.558 19.000 -0.019 0.000 0.806 508 A HN 0.434 nan 8.150 nan 0.000 0.451 509 E N 0.119 120.311 120.200 -0.014 0.000 2.033 509 E HA -0.178 4.171 4.350 -0.002 0.000 0.189 509 E C 2.099 178.698 176.600 -0.001 0.000 0.979 509 E CA 1.460 57.858 56.400 -0.003 0.000 0.802 509 E CB -0.359 29.340 29.700 -0.002 0.000 0.763 509 E HN 0.768 nan 8.360 nan 0.000 0.449 510 Q N 0.357 120.151 119.800 -0.010 0.000 2.050 510 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 510 Q C 2.596 178.585 176.000 -0.018 0.000 0.980 510 Q CA 1.399 57.198 55.803 -0.007 0.000 0.840 510 Q CB -0.153 28.572 28.738 -0.021 0.000 0.898 510 Q HN 0.277 nan 8.270 nan 0.000 0.424 511 L N 0.021 121.216 121.223 -0.047 0.000 2.079 511 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 511 L C 2.352 179.248 176.870 0.044 0.000 1.081 511 L CA 1.168 55.989 54.840 -0.032 0.000 0.752 511 L CB -0.736 41.274 42.059 -0.081 0.000 0.896 511 L HN 0.377 nan 8.230 nan 0.000 0.433 512 G N -1.216 107.599 108.800 0.026 0.000 2.418 512 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 512 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 512 G C 1.563 176.479 174.900 0.027 0.000 1.158 512 G CA 1.220 46.342 45.100 0.035 0.000 0.771 512 G HN 0.284 nan 8.290 nan 0.000 0.545 513 T N 0.245 114.814 114.554 0.026 0.000 2.737 513 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 513 T C 2.358 177.070 174.700 0.021 0.000 1.038 513 T CA 1.187 63.303 62.100 0.027 0.000 1.144 513 T CB -0.356 68.533 68.868 0.035 0.000 0.866 513 T HN 0.064 nan 8.240 nan 0.000 0.434 514 V N 1.192 121.129 119.914 0.039 0.000 2.515 514 V HA -0.099 4.020 4.120 -0.002 0.000 0.250 514 V C 2.396 178.449 176.094 -0.068 0.000 1.058 514 V CA 2.061 64.389 62.300 0.046 0.000 1.064 514 V CB -0.323 31.572 31.823 0.120 0.000 0.675 514 V HN 0.536 nan 8.190 nan 0.000 0.461 515 E N -1.086 119.056 120.200 -0.098 0.000 2.072 515 E HA -0.234 4.115 4.350 -0.002 0.000 0.191 515 E C 2.224 178.502 176.600 -0.537 0.000 0.985 515 E CA 1.166 57.321 56.400 -0.409 0.000 0.801 515 E CB -0.047 29.532 29.700 -0.201 0.000 0.750 515 E HN 0.567 nan 8.360 nan 0.000 0.452 516 Q N 0.263 119.961 119.800 -0.170 0.000 2.172 516 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 516 Q C 2.153 178.143 176.000 -0.017 0.000 0.964 516 Q CA 0.960 56.757 55.803 -0.010 0.000 0.855 516 Q CB -0.269 28.504 28.738 0.059 0.000 0.918 516 Q HN 0.076 nan 8.270 nan 0.000 0.444 517 R N 1.060 121.531 120.500 -0.048 0.000 2.092 517 R HA -0.003 4.336 4.340 -0.002 0.000 0.231 517 R C 2.049 178.336 176.300 -0.022 0.000 1.119 517 R CA 1.093 57.187 56.100 -0.009 0.000 0.970 517 R CB -0.595 29.708 30.300 0.005 0.000 0.864 517 R HN 0.252 nan 8.270 nan 0.000 0.440 518 I N -0.353 120.137 120.570 -0.135 0.000 2.202 518 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 518 I C 1.573 177.705 176.117 0.026 0.000 1.091 518 I CA 1.174 62.397 61.300 -0.128 0.000 1.368 518 I CB -0.358 37.430 38.000 -0.354 0.000 1.058 518 I HN 0.139 nan 8.210 nan 0.000 0.410 519 Y N 0.817 121.146 120.300 0.048 0.000 2.274 519 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 519 Y C 2.546 178.497 175.900 0.085 0.000 1.145 519 Y CA 1.087 59.253 58.100 0.109 0.000 1.203 519 Y CB -0.803 37.682 38.460 0.041 0.000 0.984 519 Y HN 0.294 nan 8.280 nan 0.000 0.533 520 E N 0.317 120.633 120.200 0.194 0.000 2.046 520 E HA -0.138 4.210 4.350 -0.002 0.000 0.190 520 E C 1.902 178.569 176.600 0.112 0.000 0.982 520 E CA 0.839 57.315 56.400 0.128 0.000 0.800 520 E CB -0.271 29.483 29.700 0.090 0.000 0.756 520 E HN 0.423 nan 8.360 nan 0.000 0.449 521 L N 0.164 121.455 121.223 0.113 0.000 2.362 521 L HA -0.049 4.290 4.340 -0.002 0.000 0.219 521 L C 2.166 179.097 176.870 0.102 0.000 1.134 521 L CA 0.797 55.721 54.840 0.140 0.000 0.807 521 L CB -0.102 42.060 42.059 0.172 0.000 0.927 521 L HN 0.206 nan 8.230 nan 0.000 0.447 522 A N -0.749 122.119 122.820 0.080 0.000 2.303 522 A HA 0.362 4.681 4.320 -0.002 0.000 0.217 522 A C 1.606 179.197 177.584 0.012 0.000 1.205 522 A CA 0.496 52.529 52.037 -0.008 0.000 0.875 522 A CB -0.042 18.945 19.000 -0.022 0.000 0.910 522 A HN 0.382 nan 8.150 nan 0.000 0.501 523 G N -0.483 108.359 108.800 0.069 0.000 2.356 523 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.296 523 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.296 523 G C -0.115 174.810 174.900 0.043 0.000 1.022 523 G CA 1.025 46.157 45.100 0.053 0.000 0.961 523 G HN 1.242 nan 8.290 nan 0.000 0.510 524 Q N -1.444 118.413 119.800 0.094 0.000 2.852 524 Q HA 0.254 4.593 4.340 -0.002 0.000 0.250 524 Q C -1.145 174.971 176.000 0.193 0.000 0.988 524 Q CA -0.681 55.166 55.803 0.073 0.000 0.905 524 Q CB 0.634 29.374 28.738 0.004 0.000 1.896 524 Q HN 0.404 nan 8.270 nan 0.000 0.464 525 E N 1.835 122.029 120.200 -0.009 0.000 2.283 525 E HA 0.690 5.039 4.350 -0.002 0.000 0.267 525 E C -0.767 175.923 176.600 0.150 0.000 1.045 525 E CA -0.193 56.000 56.400 -0.344 0.000 0.884 525 E CB 0.975 30.247 29.700 -0.713 0.000 1.106 525 E HN 0.407 nan 8.360 nan 0.000 0.408 526 F N -1.549 118.306 119.950 -0.158 0.000 2.900 526 F HA 0.213 4.739 4.527 -0.002 0.000 0.321 526 F C -1.361 174.506 175.800 0.111 0.000 1.160 526 F CA -1.288 56.717 58.000 0.007 0.000 0.890 526 F CB 0.701 39.725 39.000 0.039 0.000 1.334 526 F HN 0.294 nan 8.300 nan 0.000 0.459 527 N N 1.537 120.277 118.700 0.066 0.000 2.482 527 N HA 0.330 5.069 4.740 -0.002 0.000 0.242 527 N C 0.735 176.195 175.510 -0.083 0.000 1.100 527 N CA -0.301 52.734 53.050 -0.026 0.000 0.946 527 N CB 0.424 38.947 38.487 0.061 0.000 1.227 527 N HN 0.678 nan 8.380 nan 0.000 0.508 528 I N 2.265 122.619 120.570 -0.360 0.000 2.530 528 I HA -0.251 3.918 4.170 -0.002 0.000 0.257 528 I C 1.416 177.542 176.117 0.016 0.000 1.179 528 I CA 0.695 61.809 61.300 -0.309 0.000 1.440 528 I CB -0.202 37.385 38.000 -0.688 0.000 1.087 528 I HN 0.589 nan 8.210 nan 0.000 0.440 529 N N 0.312 119.055 118.700 0.071 0.000 2.467 529 N HA -0.038 4.701 4.740 -0.002 0.000 0.184 529 N C 0.822 176.392 175.510 0.100 0.000 1.106 529 N CA 0.327 53.445 53.050 0.114 0.000 0.892 529 N CB 0.182 38.733 38.487 0.107 0.000 0.969 529 N HN 0.112 nan 8.380 nan 0.000 0.454 530 S N 1.809 117.574 115.700 0.108 0.000 2.399 530 S HA 0.276 4.745 4.470 -0.002 0.000 0.301 530 S C -1.710 172.976 174.600 0.143 0.000 1.093 530 S CA -1.587 56.684 58.200 0.117 0.000 1.077 530 S CB 1.209 64.483 63.200 0.125 0.000 0.980 530 S HN -0.083 nan 8.310 nan 0.000 0.494 531 P HA -0.085 nan 4.420 nan 0.000 0.221 531 P C 1.140 178.542 177.300 0.171 0.000 1.145 531 P CA 0.812 64.000 63.100 0.146 0.000 0.795 531 P CB 0.218 31.990 31.700 0.121 0.000 0.775 532 K N -0.180 120.306 120.400 0.144 0.000 2.044 532 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 532 K C 2.073 178.772 176.600 0.164 0.000 1.049 532 K CA 1.090 57.462 56.287 0.142 0.000 0.945 532 K CB -0.127 32.427 32.500 0.090 0.000 0.724 532 K HN 0.063 nan 8.250 nan 0.000 0.440 533 Q N 0.478 120.376 119.800 0.163 0.000 2.119 533 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 533 Q C 2.109 178.214 176.000 0.175 0.000 0.972 533 Q CA 1.047 56.956 55.803 0.178 0.000 0.847 533 Q CB -0.068 28.819 28.738 0.248 0.000 0.903 533 Q HN 0.212 nan 8.270 nan 0.000 0.433 534 L N 0.617 121.983 121.223 0.238 0.000 2.046 534 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 534 L C 2.068 178.969 176.870 0.052 0.000 1.077 534 L CA 2.223 57.183 54.840 0.200 0.000 0.747 534 L CB -1.010 41.177 42.059 0.213 0.000 0.896 534 L HN 0.175 nan 8.230 nan 0.000 0.432 535 G N -1.185 107.723 108.800 0.180 0.000 2.440 535 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 535 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 535 G C 1.692 176.710 174.900 0.196 0.000 1.154 535 G CA 1.041 46.324 45.100 0.305 0.000 0.767 535 G HN 0.367 nan 8.290 nan 0.000 0.552 536 V N 1.008 121.035 119.914 0.189 0.000 2.427 536 V HA -0.095 4.024 4.120 -0.002 0.000 0.248 536 V C 2.644 178.688 176.094 -0.084 0.000 1.051 536 V CA 1.319 63.688 62.300 0.115 0.000 1.048 536 V CB -0.279 31.589 31.823 0.076 0.000 0.666 536 V HN 0.283 nan 8.190 nan 0.000 0.456 537 I N -0.241 120.191 120.570 -0.229 0.000 2.202 537 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 537 I C 2.386 178.272 176.117 -0.385 0.000 1.091 537 I CA 1.766 62.825 61.300 -0.401 0.000 1.368 537 I CB -1.107 36.427 38.000 -0.777 0.000 1.058 537 I HN 0.308 nan 8.210 nan 0.000 0.410 538 L N -0.632 120.319 121.223 -0.453 0.000 2.007 538 L HA -0.135 4.204 4.340 -0.002 0.000 0.205 538 L C 2.300 178.747 176.870 -0.706 0.000 1.073 538 L CA 1.337 55.774 54.840 -0.670 0.000 0.744 538 L CB -0.721 40.744 42.059 -0.991 0.000 0.898 538 L HN 0.063 nan 8.230 nan 0.000 0.435 539 F N -0.470 119.295 119.950 -0.308 0.000 2.811 539 F HA 0.048 4.574 4.527 -0.002 0.000 0.301 539 F C 2.041 177.706 175.800 -0.226 0.000 1.151 539 F CA 0.346 58.123 58.000 -0.371 0.000 1.412 539 F CB -0.193 38.329 39.000 -0.797 0.000 1.113 539 F HN 0.109 nan 8.300 nan 0.000 0.579 540 E N -0.291 119.881 120.200 -0.047 0.000 2.870 540 E HA 0.016 4.365 4.350 -0.002 0.000 0.185 540 E C 1.832 178.403 176.600 -0.048 0.000 1.084 540 E CA -0.112 56.290 56.400 0.004 0.000 1.246 540 E CB 0.098 29.836 29.700 0.064 0.000 1.382 540 E HN 0.061 nan 8.360 nan 0.000 0.492 541 K N 0.844 121.189 120.400 -0.093 0.000 2.026 541 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 541 K C 1.740 178.275 176.600 -0.109 0.000 1.048 541 K CA 1.125 57.350 56.287 -0.103 0.000 0.929 541 K CB 0.090 32.502 32.500 -0.147 0.000 0.713 541 K HN -0.039 nan 8.250 nan 0.000 0.439 542 L N 1.200 122.323 121.223 -0.167 0.000 2.558 542 L HA 0.065 4.404 4.340 -0.002 0.000 0.225 542 L C 0.379 177.190 176.870 -0.097 0.000 1.128 542 L CA 0.871 55.615 54.840 -0.159 0.000 0.868 542 L CB 0.049 41.918 42.059 -0.318 0.000 1.006 542 L HN 0.242 nan 8.230 nan 0.000 0.454 543 Q N -0.637 119.108 119.800 -0.092 0.000 2.481 543 Q HA -0.217 4.122 4.340 -0.002 0.000 0.258 543 Q C 0.060 176.022 176.000 -0.063 0.000 0.961 543 Q CA 0.645 56.418 55.803 -0.050 0.000 1.121 543 Q CB -2.148 26.578 28.738 -0.019 0.000 1.503 543 Q HN 0.400 nan 8.270 nan 0.000 0.544 544 L N 1.098 122.247 121.223 -0.122 0.000 2.483 544 L HA 0.097 4.436 4.340 -0.002 0.000 0.275 544 L C -1.478 175.367 176.870 -0.042 0.000 1.220 544 L CA -1.329 53.426 54.840 -0.142 0.000 0.833 544 L CB -0.319 41.582 42.059 -0.263 0.000 1.102 544 L HN -0.138 nan 8.230 nan 0.000 0.490 545 P HA 0.032 nan 4.420 nan 0.000 0.268 545 P C -0.828 176.488 177.300 0.028 0.000 1.205 545 P CA -0.162 62.850 63.100 -0.146 0.000 0.771 545 P CB 0.613 32.075 31.700 -0.396 0.000 0.858 546 V N 5.050 124.923 119.914 -0.069 0.000 2.318 546 V HA 0.146 4.265 4.120 -0.002 0.000 0.271 546 V C 1.200 177.205 176.094 -0.148 0.000 1.030 546 V CA 0.121 62.276 62.300 -0.242 0.000 0.844 546 V CB 0.362 31.986 31.823 -0.332 0.000 1.015 546 V HN 0.519 nan 8.190 nan 0.000 0.460 547 L N 2.871 124.029 121.223 -0.108 0.000 2.467 547 L HA 0.405 4.744 4.340 -0.002 0.000 0.213 547 L C 0.969 177.808 176.870 -0.051 0.000 1.053 547 L CA 0.419 55.230 54.840 -0.048 0.000 0.847 547 L CB 0.215 42.278 42.059 0.007 0.000 1.075 547 L HN 0.470 nan 8.230 nan 0.000 0.479 548 K N 0.648 121.005 120.400 -0.072 0.000 2.426 548 K HA 0.444 4.763 4.320 -0.002 0.000 0.251 548 K C -1.229 175.321 176.600 -0.084 0.000 0.941 548 K CA -0.686 55.572 56.287 -0.049 0.000 0.808 548 K CB 2.163 34.662 32.500 -0.001 0.000 1.265 548 K HN -0.274 nan 8.250 nan 0.000 0.432 549 K N 0.939 121.310 120.400 -0.048 0.000 2.352 549 K HA 0.405 4.724 4.320 -0.002 0.000 0.240 549 K C -0.037 176.561 176.600 -0.005 0.000 1.017 549 K CA -0.649 55.618 56.287 -0.033 0.000 0.851 549 K CB 1.590 34.071 32.500 -0.032 0.000 1.261 549 K HN 0.938 nan 8.250 nan 0.000 0.451 550 T N -2.986 111.574 114.554 0.010 0.000 2.855 550 T HA 0.301 4.650 4.350 -0.002 0.000 0.275 550 T C 1.139 175.840 174.700 0.002 0.000 1.022 550 T CA -0.564 61.545 62.100 0.014 0.000 0.977 550 T CB 0.959 69.847 68.868 0.034 0.000 1.559 550 T HN 0.517 nan 8.240 nan 0.000 0.600 551 K N 0.150 120.552 120.400 0.003 0.000 2.288 551 K HA -0.037 4.282 4.320 -0.002 0.000 0.201 551 K C 1.629 178.224 176.600 -0.009 0.000 1.048 551 K CA 1.435 57.720 56.287 -0.004 0.000 0.956 551 K CB -0.367 32.133 32.500 -0.001 0.000 0.746 551 K HN 0.786 nan 8.250 nan 0.000 0.461 552 T N -3.610 110.940 114.554 -0.006 0.000 3.044 552 T HA 0.426 4.775 4.350 -0.002 0.000 0.260 552 T C 0.757 175.432 174.700 -0.042 0.000 1.019 552 T CA 0.025 62.114 62.100 -0.019 0.000 0.921 552 T CB 1.048 69.912 68.868 -0.008 0.000 1.053 552 T HN 0.348 nan 8.240 nan 0.000 0.533 553 G N 0.865 109.645 108.800 -0.032 0.000 2.178 553 G HA2 0.010 3.969 3.960 -0.002 0.000 0.147 553 G HA3 0.010 3.969 3.960 -0.002 0.000 0.147 553 G C -1.066 173.852 174.900 0.031 0.000 1.245 553 G CA -0.907 44.155 45.100 -0.063 0.000 1.275 553 G HN 0.370 nan 8.290 nan 0.000 0.491 554 Y N 1.786 122.045 120.300 -0.068 0.000 2.802 554 Y HA 0.290 4.839 4.550 -0.002 0.000 0.333 554 Y C 1.162 177.043 175.900 -0.033 0.000 1.244 554 Y CA 0.724 58.758 58.100 -0.110 0.000 1.558 554 Y CB 0.644 39.115 38.460 0.019 0.000 1.233 554 Y HN 0.384 nan 8.280 nan 0.000 0.547 555 S N 2.603 118.341 115.700 0.064 0.000 2.429 555 S HA 0.216 4.685 4.470 -0.002 0.000 0.302 555 S C 0.381 175.100 174.600 0.199 0.000 1.115 555 S CA -0.611 57.648 58.200 0.097 0.000 1.095 555 S CB 0.454 63.675 63.200 0.034 0.000 0.987 555 S HN 0.764 nan 8.310 nan 0.000 0.474 556 T N 0.965 115.645 114.554 0.211 0.000 3.331 556 T HA 0.317 4.666 4.350 -0.002 0.000 0.282 556 T C 0.417 175.207 174.700 0.150 0.000 1.010 556 T CA -0.448 61.785 62.100 0.221 0.000 0.928 556 T CB -0.544 68.450 68.868 0.210 0.000 1.154 556 T HN 0.570 nan 8.240 nan 0.000 0.516 557 S N 0.537 116.313 115.700 0.127 0.000 2.584 557 S HA 0.593 5.062 4.470 -0.002 0.000 0.270 557 S C 1.839 176.499 174.600 0.100 0.000 1.346 557 S CA -0.299 57.961 58.200 0.101 0.000 1.018 557 S CB 0.913 64.162 63.200 0.083 0.000 0.899 557 S HN 0.523 nan 8.310 nan 0.000 0.542 558 A N 0.574 123.447 122.820 0.089 0.000 2.019 558 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 558 A C 1.747 179.381 177.584 0.084 0.000 1.164 558 A CA 1.853 53.942 52.037 0.087 0.000 0.644 558 A CB -1.135 17.913 19.000 0.080 0.000 0.805 558 A HN 0.964 nan 8.150 nan 0.000 0.449 559 D N -0.833 119.616 120.400 0.081 0.000 2.178 559 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 559 D C 1.728 178.080 176.300 0.086 0.000 0.974 559 D CA 1.312 55.359 54.000 0.078 0.000 0.841 559 D CB 0.077 40.920 40.800 0.071 0.000 0.953 559 D HN 0.178 nan 8.370 nan 0.000 0.478 560 V N 0.313 120.285 119.914 0.097 0.000 2.346 560 V HA -0.125 3.994 4.120 -0.002 0.000 0.244 560 V C 2.523 178.696 176.094 0.130 0.000 1.037 560 V CA 0.952 63.321 62.300 0.116 0.000 1.029 560 V CB -0.433 31.473 31.823 0.139 0.000 0.663 560 V HN 0.287 nan 8.190 nan 0.000 0.454 561 L N -0.171 121.124 121.223 0.121 0.000 2.131 561 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 561 L C 2.509 179.439 176.870 0.100 0.000 1.092 561 L CA 1.527 56.430 54.840 0.105 0.000 0.759 561 L CB -0.725 41.388 42.059 0.089 0.000 0.903 561 L HN 0.418 nan 8.230 nan 0.000 0.435 562 E N 0.542 120.798 120.200 0.093 0.000 2.110 562 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 562 E C 2.002 178.657 176.600 0.092 0.000 0.988 562 E CA 1.157 57.606 56.400 0.082 0.000 0.804 562 E CB 0.034 29.777 29.700 0.072 0.000 0.745 562 E HN 0.456 nan 8.360 nan 0.000 0.458 563 K N 0.111 120.578 120.400 0.111 0.000 2.418 563 K HA 0.046 4.365 4.320 -0.002 0.000 0.195 563 K C 1.771 178.502 176.600 0.218 0.000 1.035 563 K CA 0.347 56.717 56.287 0.138 0.000 1.003 563 K CB 0.300 32.878 32.500 0.130 0.000 0.793 563 K HN 0.124 nan 8.250 nan 0.000 0.494 564 L N -0.136 121.212 121.223 0.207 0.000 2.416 564 L HA 0.111 4.450 4.340 -0.002 0.000 0.216 564 L C 2.350 179.378 176.870 0.263 0.000 1.098 564 L CA 0.086 55.097 54.840 0.286 0.000 0.840 564 L CB -0.310 41.840 42.059 0.152 0.000 0.981 564 L HN 0.090 nan 8.230 nan 0.000 0.462 565 A N 1.552 124.462 122.820 0.151 0.000 1.915 565 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 565 A C -0.105 177.517 177.584 0.063 0.000 1.198 565 A CA 2.025 54.121 52.037 0.098 0.000 0.647 565 A CB -1.815 17.222 19.000 0.062 0.000 0.825 565 A HN 0.278 nan 8.150 nan 0.000 0.456 566 P HA -0.113 nan 4.420 nan 0.000 0.220 566 P C 0.712 177.890 177.300 -0.203 0.000 1.148 566 P CA 1.012 64.026 63.100 -0.143 0.000 0.803 566 P CB -0.142 31.405 31.700 -0.255 0.000 0.782 567 Y N -2.941 117.379 120.300 0.033 0.000 2.286 567 Y HA 0.015 4.564 4.550 -0.002 0.000 0.293 567 Y C 1.557 177.496 175.900 0.065 0.000 1.124 567 Y CA 1.008 59.133 58.100 0.042 0.000 1.178 567 Y CB -0.014 38.478 38.460 0.054 0.000 1.010 567 Y HN 0.020 nan 8.280 nan 0.000 0.536 568 H N -0.654 118.485 119.070 0.116 0.000 2.974 568 H HA 0.126 4.681 4.556 -0.002 0.000 0.366 568 H C 0.295 175.637 175.328 0.024 0.000 1.155 568 H CA -0.531 55.547 56.048 0.050 0.000 1.186 568 H CB 1.906 31.684 29.762 0.028 0.000 1.799 568 H HN 0.188 nan 8.280 nan 0.000 0.541 569 E N 3.891 124.118 120.200 0.044 0.000 2.153 569 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 569 E C 1.752 178.469 176.600 0.195 0.000 0.988 569 E CA 0.852 57.306 56.400 0.090 0.000 0.811 569 E CB 0.240 29.938 29.700 -0.005 0.000 0.746 569 E HN 0.654 nan 8.360 nan 0.000 0.466 570 I N 0.377 121.184 120.570 0.394 0.000 2.423 570 I HA -0.259 3.910 4.170 -0.002 0.000 0.254 570 I C 1.888 178.053 176.117 0.080 0.000 1.151 570 I CA 0.683 62.078 61.300 0.158 0.000 1.421 570 I CB 0.130 38.123 38.000 -0.012 0.000 1.079 570 I HN 0.059 nan 8.210 nan 0.000 0.431 571 V N 1.949 121.917 119.914 0.091 0.000 2.343 571 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 571 V C 2.406 178.543 176.094 0.073 0.000 1.051 571 V CA 2.280 64.616 62.300 0.060 0.000 1.036 571 V CB -0.925 30.940 31.823 0.071 0.000 0.654 571 V HN 0.621 nan 8.190 nan 0.000 0.451 572 E N 0.207 120.451 120.200 0.074 0.000 2.150 572 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 572 E C 1.812 178.467 176.600 0.092 0.000 0.985 572 E CA 1.415 57.855 56.400 0.066 0.000 0.814 572 E CB -0.429 29.293 29.700 0.037 0.000 0.752 572 E HN 0.589 nan 8.360 nan 0.000 0.466 573 N N 1.030 119.785 118.700 0.091 0.000 2.216 573 N HA -0.075 4.664 4.740 -0.002 0.000 0.183 573 N C 1.922 177.509 175.510 0.129 0.000 1.017 573 N CA 0.956 54.074 53.050 0.113 0.000 0.861 573 N CB -0.026 38.500 38.487 0.066 0.000 0.986 573 N HN 0.230 nan 8.380 nan 0.000 0.428 574 I N 1.806 122.429 120.570 0.087 0.000 2.179 574 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 574 I C 2.377 178.590 176.117 0.161 0.000 1.088 574 I CA 0.827 62.181 61.300 0.091 0.000 1.357 574 I CB -1.170 36.867 38.000 0.062 0.000 1.051 574 I HN 0.087 nan 8.210 nan 0.000 0.409 575 L N -0.299 121.008 121.223 0.140 0.000 1.989 575 L HA -0.291 4.048 4.340 -0.002 0.000 0.211 575 L C 2.789 179.767 176.870 0.179 0.000 1.071 575 L CA 1.702 56.626 54.840 0.141 0.000 0.749 575 L CB -0.991 41.138 42.059 0.115 0.000 0.890 575 L HN 0.266 nan 8.230 nan 0.000 0.431 576 H N -0.799 118.315 119.070 0.074 0.000 2.319 576 H HA -0.279 4.276 4.556 -0.002 0.000 0.299 576 H C 2.085 177.452 175.328 0.065 0.000 1.092 576 H CA 2.017 58.100 56.048 0.057 0.000 1.302 576 H CB -0.449 29.343 29.762 0.050 0.000 1.373 576 H HN 0.342 nan 8.280 nan 0.000 0.497 577 Y N 1.169 121.443 120.300 -0.044 0.000 2.193 577 Y HA -0.234 4.315 4.550 -0.002 0.000 0.285 577 Y C 2.497 178.339 175.900 -0.097 0.000 1.166 577 Y CA 2.001 60.023 58.100 -0.129 0.000 1.181 577 Y CB -0.150 38.247 38.460 -0.105 0.000 0.976 577 Y HN 0.113 nan 8.280 nan 0.000 0.520 578 R N -0.194 120.324 120.500 0.030 0.000 2.090 578 R HA -0.170 4.169 4.340 -0.002 0.000 0.228 578 R C 2.431 178.686 176.300 -0.075 0.000 1.110 578 R CA 1.399 57.483 56.100 -0.027 0.000 0.973 578 R CB -0.343 30.007 30.300 0.083 0.000 0.869 578 R HN 0.521 nan 8.270 nan 0.000 0.440 579 Q N 1.209 120.984 119.800 -0.041 0.000 1.967 579 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 579 Q C 2.104 178.047 176.000 -0.095 0.000 0.985 579 Q CA 1.465 57.254 55.803 -0.023 0.000 0.839 579 Q CB -0.096 28.670 28.738 0.046 0.000 0.906 579 Q HN 0.319 nan 8.270 nan 0.000 0.423 580 L N 0.221 121.317 121.223 -0.213 0.000 2.127 580 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 580 L C 2.471 179.201 176.870 -0.233 0.000 1.089 580 L CA 1.057 55.755 54.840 -0.236 0.000 0.757 580 L CB -0.839 41.007 42.059 -0.355 0.000 0.899 580 L HN 0.456 nan 8.230 nan 0.000 0.434 581 G N 0.095 108.693 108.800 -0.337 0.000 2.432 581 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 581 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 581 G C 1.699 176.501 174.900 -0.163 0.000 1.135 581 G CA 0.787 45.682 45.100 -0.341 0.000 0.767 581 G HN 0.213 nan 8.290 nan 0.000 0.550 582 K N -0.120 120.229 120.400 -0.086 0.000 2.076 582 K HA 0.137 4.456 4.320 -0.002 0.000 0.204 582 K C 2.272 178.913 176.600 0.068 0.000 1.051 582 K CA 0.447 56.729 56.287 -0.007 0.000 0.949 582 K CB -0.518 32.023 32.500 0.067 0.000 0.726 582 K HN 0.159 nan 8.250 nan 0.000 0.443 583 L N 1.165 122.456 121.223 0.112 0.000 2.017 583 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 583 L C 2.519 179.452 176.870 0.105 0.000 1.073 583 L CA 1.805 56.768 54.840 0.205 0.000 0.745 583 L CB -1.097 41.007 42.059 0.074 0.000 0.894 583 L HN 0.337 nan 8.230 nan 0.000 0.432 584 Q N -0.575 119.222 119.800 -0.005 0.000 2.020 584 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 584 Q C 2.463 178.435 176.000 -0.046 0.000 0.982 584 Q CA 2.377 58.159 55.803 -0.034 0.000 0.838 584 Q CB -0.290 28.401 28.738 -0.078 0.000 0.899 584 Q HN 0.606 nan 8.270 nan 0.000 0.423 585 S N -1.578 114.077 115.700 -0.075 0.000 2.343 585 S HA -0.129 4.340 4.470 -0.002 0.000 0.219 585 S C 2.051 176.573 174.600 -0.129 0.000 1.033 585 S CA 1.617 59.763 58.200 -0.090 0.000 1.014 585 S CB -0.970 62.174 63.200 -0.093 0.000 0.915 585 S HN 0.436 nan 8.310 nan 0.000 0.435 586 T N 0.353 114.770 114.554 -0.228 0.000 2.894 586 T HA 0.177 4.526 4.350 -0.002 0.000 0.258 586 T C 1.154 175.574 174.700 -0.466 0.000 1.043 586 T CA 1.018 62.859 62.100 -0.431 0.000 1.141 586 T CB -0.370 68.049 68.868 -0.748 0.000 0.873 586 T HN 0.596 nan 8.240 nan 0.000 0.449 587 Y N -0.098 120.211 120.300 0.015 0.000 2.462 587 Y HA 0.335 4.884 4.550 -0.002 0.000 0.261 587 Y C 1.708 177.616 175.900 0.014 0.000 1.146 587 Y CA -0.392 57.730 58.100 0.037 0.000 1.283 587 Y CB 0.245 38.732 38.460 0.046 0.000 1.090 587 Y HN 0.131 nan 8.280 nan 0.000 0.526 588 I N -0.486 120.134 120.570 0.084 0.000 3.523 588 I HA -0.005 4.164 4.170 -0.002 0.000 0.244 588 I C 1.809 177.926 176.117 -0.000 0.000 1.110 588 I CA 0.648 61.969 61.300 0.036 0.000 1.517 588 I CB -0.933 37.077 38.000 0.015 0.000 1.505 588 I HN 0.111 nan 8.210 nan 0.000 0.460 589 E N 1.422 121.611 120.200 -0.019 0.000 2.106 589 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 589 E C 2.147 178.728 176.600 -0.032 0.000 0.984 589 E CA 1.247 57.630 56.400 -0.028 0.000 0.806 589 E CB -0.266 29.413 29.700 -0.034 0.000 0.750 589 E HN 0.553 nan 8.360 nan 0.000 0.458 590 G N 1.591 110.361 108.800 -0.049 0.000 2.421 590 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 590 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 590 G C 1.597 176.483 174.900 -0.023 0.000 1.171 590 G CA 0.360 45.426 45.100 -0.056 0.000 0.775 590 G HN 0.070 nan 8.290 nan 0.000 0.543 591 L N -0.138 121.089 121.223 0.005 0.000 2.005 591 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 591 L C 2.949 179.818 176.870 -0.001 0.000 1.072 591 L CA 0.658 55.518 54.840 0.033 0.000 0.744 591 L CB -0.342 41.758 42.059 0.069 0.000 0.895 591 L HN 0.195 nan 8.230 nan 0.000 0.433 592 L N -0.283 120.931 121.223 -0.015 0.000 2.137 592 L HA -0.298 4.041 4.340 -0.002 0.000 0.213 592 L C 2.471 179.329 176.870 -0.020 0.000 1.085 592 L CA 1.465 56.290 54.840 -0.025 0.000 0.760 592 L CB -0.487 41.556 42.059 -0.026 0.000 0.893 592 L HN 0.252 nan 8.230 nan 0.000 0.434 593 K N -0.513 119.877 120.400 -0.018 0.000 2.283 593 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 593 K C 1.651 178.243 176.600 -0.014 0.000 1.048 593 K CA 1.334 57.610 56.287 -0.018 0.000 0.948 593 K CB 0.067 32.555 32.500 -0.020 0.000 0.742 593 K HN 0.378 nan 8.250 nan 0.000 0.458 594 V N -2.793 117.116 119.914 -0.008 0.000 3.578 594 V HA 0.158 4.277 4.120 -0.002 0.000 0.290 594 V C 0.600 176.697 176.094 0.006 0.000 1.376 594 V CA -0.518 61.781 62.300 -0.002 0.000 1.083 594 V CB 0.191 32.017 31.823 0.004 0.000 0.911 594 V HN -0.208 nan 8.190 nan 0.000 0.433 595 V N 3.416 123.328 119.914 -0.003 0.000 2.572 595 V HA 0.272 4.391 4.120 -0.002 0.000 0.291 595 V C 0.794 176.895 176.094 0.011 0.000 1.039 595 V CA -0.280 62.017 62.300 -0.005 0.000 1.055 595 V CB 0.548 32.352 31.823 -0.032 0.000 0.969 595 V HN 0.487 nan 8.190 nan 0.000 0.482 596 R N 6.104 126.629 120.500 0.043 0.000 2.401 596 R HA 0.149 4.488 4.340 -0.002 0.000 0.299 596 R C -1.719 174.598 176.300 0.028 0.000 1.064 596 R CA -1.664 54.468 56.100 0.053 0.000 1.000 596 R CB 0.450 30.828 30.300 0.130 0.000 0.973 596 R HN 0.476 nan 8.270 nan 0.000 0.438 597 P HA -0.182 nan 4.420 nan 0.000 0.216 597 P C 0.714 178.020 177.300 0.010 0.000 1.150 597 P CA 1.283 64.385 63.100 0.004 0.000 0.837 597 P CB 0.221 31.921 31.700 -0.000 0.000 0.786 598 D N -1.266 119.149 120.400 0.024 0.000 2.137 598 D HA -0.092 4.547 4.640 -0.002 0.000 0.202 598 D C 1.505 177.821 176.300 0.027 0.000 0.970 598 D CA 1.993 56.010 54.000 0.028 0.000 0.837 598 D CB -1.320 39.505 40.800 0.042 0.000 0.981 598 D HN 0.243 nan 8.370 nan 0.000 0.475 599 T N -3.229 111.353 114.554 0.045 0.000 3.023 599 T HA 0.191 4.540 4.350 -0.002 0.000 0.253 599 T C 0.794 175.495 174.700 0.003 0.000 1.038 599 T CA -0.247 61.871 62.100 0.029 0.000 0.962 599 T CB 0.003 68.911 68.868 0.068 0.000 1.018 599 T HN 0.109 nan 8.240 nan 0.000 0.521 600 K N 0.826 121.229 120.400 0.005 0.000 3.069 600 K HA -0.152 4.167 4.320 -0.002 0.000 0.267 600 K C -0.561 176.012 176.600 -0.044 0.000 1.082 600 K CA 0.661 56.934 56.287 -0.023 0.000 0.782 600 K CB -1.300 31.178 32.500 -0.037 0.000 1.230 600 K HN 0.531 nan 8.250 nan 0.000 0.488 601 K N 0.517 120.899 120.400 -0.029 0.000 2.267 601 K HA 0.515 4.834 4.320 -0.002 0.000 0.246 601 K C -0.072 176.446 176.600 -0.137 0.000 0.954 601 K CA -0.883 55.332 56.287 -0.120 0.000 0.824 601 K CB 2.276 34.654 32.500 -0.203 0.000 1.167 601 K HN 0.037 nan 8.250 nan 0.000 0.431 602 V N -0.793 118.996 119.914 -0.208 0.000 2.435 602 V HA 0.415 4.534 4.120 -0.002 0.000 0.290 602 V C -0.546 175.339 176.094 -0.349 0.000 1.030 602 V CA -0.653 61.566 62.300 -0.135 0.000 0.881 602 V CB 1.338 33.165 31.823 0.006 0.000 0.983 602 V HN 0.718 nan 8.190 nan 0.000 0.445 603 H N 2.563 121.559 119.070 -0.123 0.000 2.697 603 H HA 0.366 4.921 4.556 -0.002 0.000 0.270 603 H C 0.331 175.546 175.328 -0.188 0.000 1.188 603 H CA -0.189 55.700 56.048 -0.266 0.000 1.322 603 H CB 1.601 30.951 29.762 -0.687 0.000 1.405 603 H HN 0.864 nan 8.280 nan 0.000 0.502 604 T N 2.588 117.115 114.554 -0.044 0.000 2.748 604 T HA 0.318 4.667 4.350 -0.002 0.000 0.304 604 T C 0.567 175.263 174.700 -0.007 0.000 1.041 604 T CA -0.261 61.775 62.100 -0.107 0.000 1.033 604 T CB 0.318 68.980 68.868 -0.343 0.000 0.995 604 T HN 0.419 nan 8.240 nan 0.000 0.536 605 I N 2.804 123.304 120.570 -0.118 0.000 2.410 605 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 605 I C -0.933 175.118 176.117 -0.109 0.000 1.009 605 I CA -0.704 60.574 61.300 -0.036 0.000 1.111 605 I CB 1.380 39.293 38.000 -0.145 0.000 1.262 605 I HN 0.559 nan 8.210 nan 0.000 0.443 606 F N 4.968 124.993 119.950 0.126 0.000 2.421 606 F HA 0.229 4.755 4.527 -0.002 0.000 0.358 606 F C 0.890 176.726 175.800 0.060 0.000 1.115 606 F CA -0.343 57.707 58.000 0.083 0.000 1.160 606 F CB 0.447 39.492 39.000 0.075 0.000 1.123 606 F HN 0.432 nan 8.300 nan 0.000 0.508 607 N N 3.805 122.618 118.700 0.188 0.000 2.401 607 N HA -0.003 4.735 4.740 -0.002 0.000 0.255 607 N C 0.532 176.065 175.510 0.037 0.000 1.110 607 N CA 0.192 53.294 53.050 0.087 0.000 0.949 607 N CB 0.975 39.491 38.487 0.048 0.000 1.110 607 N HN 0.768 nan 8.380 nan 0.000 0.490 608 Q N 2.857 122.631 119.800 -0.044 0.000 2.392 608 Q HA 0.192 4.531 4.340 -0.002 0.000 0.203 608 Q C -0.316 175.391 176.000 -0.488 0.000 0.917 608 Q CA 0.184 55.901 55.803 -0.143 0.000 0.939 608 Q CB 0.347 29.026 28.738 -0.098 0.000 1.063 608 Q HN 0.610 nan 8.270 nan 0.000 0.516 609 A N 0.693 123.161 122.820 -0.586 0.000 3.129 609 A HA 0.330 4.649 4.320 -0.002 0.000 0.282 609 A C -0.021 177.216 177.584 -0.578 0.000 0.948 609 A CA -0.399 50.912 52.037 -1.210 0.000 1.027 609 A CB 0.137 18.715 19.000 -0.702 0.000 1.123 609 A HN 0.461 nan 8.150 nan 0.000 0.485 610 L N -0.350 120.697 121.223 -0.294 0.000 2.666 610 L HA 0.248 4.587 4.340 -0.002 0.000 0.184 610 L C 1.387 178.366 176.870 0.181 0.000 1.092 610 L CA 1.013 55.867 54.840 0.023 0.000 0.857 610 L CB 0.306 42.383 42.059 0.029 0.000 1.281 610 L HN 0.456 nan 8.230 nan 0.000 0.489 611 T N -1.373 113.287 114.554 0.177 0.000 2.937 611 T HA -0.032 4.317 4.350 -0.002 0.000 0.316 611 T C 0.784 175.629 174.700 0.242 0.000 1.079 611 T CA -0.270 61.942 62.100 0.188 0.000 1.131 611 T CB 0.798 69.754 68.868 0.146 0.000 1.000 611 T HN 0.283 nan 8.240 nan 0.000 0.549 612 Q N 1.560 121.438 119.800 0.130 0.000 2.435 612 Q HA 0.018 4.357 4.340 -0.002 0.000 0.207 612 Q C 2.199 178.213 176.000 0.024 0.000 0.956 612 Q CA 1.455 57.299 55.803 0.069 0.000 0.917 612 Q CB -0.216 28.540 28.738 0.029 0.000 0.997 612 Q HN 1.041 nan 8.270 nan 0.000 0.497 613 T N -5.103 109.479 114.554 0.048 0.000 3.023 613 T HA 0.402 4.751 4.350 -0.002 0.000 0.253 613 T C 1.272 175.999 174.700 0.045 0.000 1.038 613 T CA 0.599 62.713 62.100 0.022 0.000 0.962 613 T CB 0.802 69.676 68.868 0.011 0.000 1.018 613 T HN 0.288 nan 8.240 nan 0.000 0.521 614 G N 1.480 110.354 108.800 0.125 0.000 2.184 614 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.206 614 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.206 614 G C 0.223 175.223 174.900 0.166 0.000 0.995 614 G CA -0.402 44.799 45.100 0.167 0.000 0.651 614 G HN 0.611 nan 8.290 nan 0.000 0.511 615 R N -0.249 120.336 120.500 0.141 0.000 2.707 615 R HA 0.632 4.970 4.340 -0.002 0.000 0.270 615 R C 0.718 177.122 176.300 0.175 0.000 1.083 615 R CA -0.202 55.988 56.100 0.150 0.000 1.182 615 R CB 0.390 30.756 30.300 0.109 0.000 1.084 615 R HN 0.261 nan 8.270 nan 0.000 0.528 616 L N 0.240 121.590 121.223 0.212 0.000 2.416 616 L HA 0.370 4.709 4.340 -0.002 0.000 0.262 616 L C 0.357 177.394 176.870 0.278 0.000 1.093 616 L CA -0.442 54.520 54.840 0.204 0.000 0.801 616 L CB 1.577 43.747 42.059 0.186 0.000 1.191 616 L HN 0.716 nan 8.230 nan 0.000 0.459 617 S N -0.393 115.455 115.700 0.248 0.000 2.599 617 S HA 0.663 5.132 4.470 -0.002 0.000 0.287 617 S C -0.814 173.902 174.600 0.193 0.000 1.105 617 S CA -0.704 57.629 58.200 0.221 0.000 0.899 617 S CB 2.027 65.313 63.200 0.144 0.000 1.100 617 S HN 0.534 nan 8.310 nan 0.000 0.482 618 S N 0.576 116.337 115.700 0.101 0.000 2.526 618 S HA 0.788 5.257 4.470 -0.002 0.000 0.293 618 S C -0.849 173.718 174.600 -0.056 0.000 1.092 618 S CA -0.331 57.822 58.200 -0.077 0.000 0.980 618 S CB 1.676 64.789 63.200 -0.146 0.000 1.048 618 S HN 1.023 nan 8.310 nan 0.000 0.483 619 T N 2.161 116.652 114.554 -0.105 0.000 2.883 619 T HA 0.437 4.786 4.350 -0.002 0.000 0.301 619 T C -1.459 173.204 174.700 -0.062 0.000 1.158 619 T CA -0.388 61.680 62.100 -0.054 0.000 1.007 619 T CB 1.050 69.901 68.868 -0.029 0.000 1.186 619 T HN 0.822 nan 8.240 nan 0.000 0.499 620 E N 1.627 121.807 120.200 -0.034 0.000 2.197 620 E HA -0.138 4.211 4.350 -0.002 0.000 0.184 620 E C -2.448 174.143 176.600 -0.016 0.000 1.439 620 E CA 0.145 56.531 56.400 -0.024 0.000 0.688 620 E CB -0.748 28.933 29.700 -0.030 0.000 1.090 620 E HN 0.367 nan 8.360 nan 0.000 0.341 621 P HA 0.107 nan 4.420 nan 0.000 0.286 621 P C -0.635 176.666 177.300 0.002 0.000 1.292 621 P CA -0.701 62.410 63.100 0.017 0.000 0.842 621 P CB 0.871 32.616 31.700 0.074 0.000 1.207 622 N N 1.049 119.769 118.700 0.034 0.000 2.415 622 N HA 0.104 4.843 4.740 -0.002 0.000 0.246 622 N C 0.482 176.046 175.510 0.090 0.000 1.078 622 N CA -0.038 53.036 53.050 0.041 0.000 0.942 622 N CB -0.577 37.954 38.487 0.072 0.000 1.140 622 N HN 0.309 nan 8.380 nan 0.000 0.501 623 L N 2.522 123.763 121.223 0.030 0.000 2.629 623 L HA 0.133 4.472 4.340 -0.002 0.000 0.230 623 L C 1.064 178.007 176.870 0.122 0.000 1.151 623 L CA 0.248 55.127 54.840 0.065 0.000 0.924 623 L CB 0.038 42.074 42.059 -0.038 0.000 1.137 623 L HN 0.500 nan 8.230 nan 0.000 0.457 624 Q N 0.649 120.514 119.800 0.108 0.000 2.198 624 Q HA 0.086 4.425 4.340 -0.002 0.000 0.209 624 Q C 0.332 176.417 176.000 0.142 0.000 0.848 624 Q CA -0.053 55.809 55.803 0.098 0.000 0.974 624 Q CB 0.369 29.117 28.738 0.017 0.000 1.115 624 Q HN 0.432 nan 8.270 nan 0.000 0.494 625 N N -0.482 118.312 118.700 0.157 0.000 2.475 625 N HA 0.059 4.798 4.740 -0.002 0.000 0.272 625 N C -0.641 174.932 175.510 0.105 0.000 1.482 625 N CA -0.221 52.923 53.050 0.155 0.000 0.863 625 N CB 0.357 38.967 38.487 0.205 0.000 1.400 625 N HN -0.065 nan 8.380 nan 0.000 0.489 626 I N 1.772 122.336 120.570 -0.010 0.000 2.556 626 I HA 0.281 4.450 4.170 -0.002 0.000 0.284 626 I C -1.769 174.110 176.117 -0.396 0.000 1.114 626 I CA -1.922 59.227 61.300 -0.252 0.000 1.418 626 I CB -0.015 37.822 38.000 -0.270 0.000 1.394 626 I HN -0.072 nan 8.210 nan 0.000 0.552 627 P HA 0.066 nan 4.420 nan 0.000 0.266 627 P C 0.647 177.777 177.300 -0.282 0.000 1.186 627 P CA 0.535 63.407 63.100 -0.380 0.000 0.767 627 P CB 1.011 32.459 31.700 -0.421 0.000 0.820 628 I N 0.633 121.092 120.570 -0.186 0.000 5.422 628 I HA 0.039 4.208 4.170 -0.002 0.000 0.352 628 I C 1.923 177.985 176.117 -0.091 0.000 1.144 628 I CA -0.100 61.105 61.300 -0.160 0.000 1.603 628 I CB 0.060 37.942 38.000 -0.197 0.000 1.902 628 I HN 0.122 nan 8.210 nan 0.000 0.651 629 R N 1.582 122.044 120.500 -0.064 0.000 2.080 629 R HA -0.023 4.316 4.340 -0.002 0.000 0.236 629 R C 0.292 176.580 176.300 -0.020 0.000 1.137 629 R CA 1.247 57.330 56.100 -0.028 0.000 0.943 629 R CB -0.101 30.196 30.300 -0.005 0.000 0.846 629 R HN 0.271 nan 8.270 nan 0.000 0.431 630 L N 1.068 122.279 121.223 -0.019 0.000 2.309 630 L HA 0.156 4.495 4.340 -0.002 0.000 0.282 630 L C 1.054 177.921 176.870 -0.005 0.000 1.036 630 L CA -0.591 54.247 54.840 -0.004 0.000 0.806 630 L CB 1.696 43.762 42.059 0.012 0.000 1.220 630 L HN 0.130 nan 8.230 nan 0.000 0.429 631 E N 1.964 122.169 120.200 0.009 0.000 2.070 631 E HA -0.258 4.090 4.350 -0.002 0.000 0.197 631 E C 1.528 178.134 176.600 0.010 0.000 1.004 631 E CA 1.955 58.370 56.400 0.026 0.000 0.805 631 E CB 0.247 29.965 29.700 0.029 0.000 0.744 631 E HN 0.652 nan 8.360 nan 0.000 0.451 632 E N -0.868 119.336 120.200 0.007 0.000 2.097 632 E HA -0.124 4.225 4.350 -0.002 0.000 0.196 632 E C 2.037 178.618 176.600 -0.032 0.000 1.000 632 E CA 1.471 57.868 56.400 -0.004 0.000 0.804 632 E CB -0.709 29.009 29.700 0.029 0.000 0.740 632 E HN 0.426 nan 8.360 nan 0.000 0.454 633 G N 0.173 108.949 108.800 -0.039 0.000 2.430 633 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 633 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 633 G C 1.529 176.362 174.900 -0.111 0.000 1.146 633 G CA 0.419 45.467 45.100 -0.087 0.000 0.793 633 G HN 0.123 nan 8.290 nan 0.000 0.537 634 R N 0.761 121.223 120.500 -0.064 0.000 2.127 634 R HA -0.042 4.297 4.340 -0.002 0.000 0.238 634 R C 2.218 178.528 176.300 0.017 0.000 1.134 634 R CA 1.343 57.434 56.100 -0.016 0.000 0.975 634 R CB -0.195 30.152 30.300 0.079 0.000 0.865 634 R HN 0.231 nan 8.270 nan 0.000 0.447 635 K N 0.242 120.582 120.400 -0.101 0.000 2.360 635 K HA -0.114 4.205 4.320 -0.002 0.000 0.201 635 K C 1.793 178.287 176.600 -0.177 0.000 1.046 635 K CA 0.704 56.809 56.287 -0.303 0.000 0.940 635 K CB -0.029 32.316 32.500 -0.258 0.000 0.748 635 K HN 0.238 nan 8.250 nan 0.000 0.465 636 I N 1.292 121.813 120.570 -0.083 0.000 2.335 636 I HA -0.262 3.906 4.170 -0.002 0.000 0.251 636 I C 1.931 178.120 176.117 0.119 0.000 1.129 636 I CA 1.484 62.780 61.300 -0.005 0.000 1.402 636 I CB -0.761 37.225 38.000 -0.024 0.000 1.069 636 I HN 0.197 nan 8.210 nan 0.000 0.424 637 R N 0.391 120.958 120.500 0.111 0.000 2.237 637 R HA -0.145 4.194 4.340 -0.002 0.000 0.219 637 R C 1.930 178.438 176.300 0.347 0.000 1.080 637 R CA 0.582 56.847 56.100 0.274 0.000 0.995 637 R CB -0.223 30.048 30.300 -0.048 0.000 0.875 637 R HN 0.549 nan 8.270 nan 0.000 0.462 638 Q N -0.150 119.724 119.800 0.124 0.000 2.437 638 Q HA -0.019 4.320 4.340 -0.002 0.000 0.210 638 Q C 1.757 177.804 176.000 0.078 0.000 0.972 638 Q CA 1.051 56.897 55.803 0.071 0.000 0.903 638 Q CB 0.195 28.844 28.738 -0.149 0.000 0.967 638 Q HN 0.334 nan 8.270 nan 0.000 0.486 639 A N -0.057 122.794 122.820 0.052 0.000 2.123 639 A HA 0.053 4.372 4.320 -0.002 0.000 0.214 639 A C 0.138 177.612 177.584 -0.183 0.000 1.152 639 A CA 0.104 52.076 52.037 -0.109 0.000 0.728 639 A CB 0.152 19.008 19.000 -0.240 0.000 0.814 639 A HN 0.180 nan 8.150 nan 0.000 0.464 640 F N 0.777 120.831 119.950 0.174 0.000 2.375 640 F HA 0.446 4.972 4.527 -0.002 0.000 0.362 640 F C 0.382 176.282 175.800 0.167 0.000 1.129 640 F CA -0.524 57.593 58.000 0.194 0.000 1.154 640 F CB 1.232 40.454 39.000 0.370 0.000 1.205 640 F HN 0.070 nan 8.300 nan 0.000 0.513 641 V N 1.730 121.765 119.914 0.201 0.000 3.113 641 V HA 0.759 4.878 4.120 -0.002 0.000 0.316 641 V C -2.817 173.346 176.094 0.116 0.000 1.125 641 V CA -3.255 59.137 62.300 0.153 0.000 1.026 641 V CB 1.833 33.708 31.823 0.086 0.000 1.080 641 V HN 0.304 nan 8.190 nan 0.000 0.444 642 P HA 0.217 nan 4.420 nan 0.000 0.272 642 P C 0.675 177.971 177.300 -0.005 0.000 1.223 642 P CA 0.242 63.405 63.100 0.105 0.000 0.784 642 P CB 0.803 32.623 31.700 0.200 0.000 0.923 643 S N -0.149 115.494 115.700 -0.095 0.000 2.562 643 S HA 0.047 4.516 4.470 -0.002 0.000 0.221 643 S C 0.462 174.854 174.600 -0.345 0.000 0.975 643 S CA 0.376 58.459 58.200 -0.196 0.000 0.918 643 S CB -0.347 62.736 63.200 -0.196 0.000 0.772 643 S HN 0.361 nan 8.310 nan 0.000 0.531 644 E N 1.043 120.944 120.200 -0.498 0.000 2.369 644 E HA 0.461 4.810 4.350 -0.002 0.000 0.270 644 E C -1.075 175.369 176.600 -0.260 0.000 0.909 644 E CA -0.673 55.362 56.400 -0.608 0.000 0.775 644 E CB 1.968 30.776 29.700 -1.488 0.000 1.270 644 E HN 0.141 nan 8.360 nan 0.000 0.445 645 S N 1.377 117.002 115.700 -0.125 0.000 2.564 645 S HA 0.102 4.571 4.470 -0.002 0.000 0.278 645 S C 0.071 174.781 174.600 0.184 0.000 1.333 645 S CA -0.207 58.011 58.200 0.031 0.000 1.048 645 S CB 0.185 63.400 63.200 0.025 0.000 0.900 645 S HN 0.550 nan 8.310 nan 0.000 0.505 646 D N -0.620 119.899 120.400 0.199 0.000 3.090 646 D HA -0.129 4.510 4.640 -0.002 0.000 0.215 646 D C -0.928 175.581 176.300 0.349 0.000 1.140 646 D CA 1.028 55.169 54.000 0.234 0.000 0.937 646 D CB -1.046 39.871 40.800 0.196 0.000 1.108 646 D HN 0.520 nan 8.370 nan 0.000 0.420 647 W N 0.189 121.500 121.300 0.019 0.000 2.576 647 W HA 0.732 5.391 4.660 -0.002 0.000 0.360 647 W C 0.575 177.115 176.519 0.035 0.000 1.109 647 W CA -0.407 56.944 57.345 0.010 0.000 1.237 647 W CB 0.738 30.197 29.460 -0.002 0.000 1.369 647 W HN -0.186 nan 8.180 nan 0.000 0.609 648 L N 2.798 124.156 121.223 0.225 0.000 2.359 648 L HA 0.502 4.841 4.340 -0.002 0.000 0.256 648 L C -0.690 176.299 176.870 0.199 0.000 1.026 648 L CA -1.360 53.602 54.840 0.204 0.000 0.828 648 L CB 1.753 43.923 42.059 0.184 0.000 1.406 648 L HN 0.002 nan 8.230 nan 0.000 0.413 649 I N 1.478 122.182 120.570 0.223 0.000 2.353 649 I HA 0.288 4.457 4.170 -0.002 0.000 0.293 649 I C -0.640 175.638 176.117 0.267 0.000 0.992 649 I CA 0.009 61.427 61.300 0.196 0.000 1.268 649 I CB 1.033 39.142 38.000 0.182 0.000 1.387 649 I HN 0.353 nan 8.210 nan 0.000 0.478 650 F N 5.705 125.697 119.950 0.071 0.000 2.467 650 F HA 0.723 5.249 4.527 -0.002 0.000 0.336 650 F C -0.370 175.478 175.800 0.081 0.000 1.123 650 F CA -0.482 57.581 58.000 0.105 0.000 0.964 650 F CB 1.481 40.480 39.000 -0.003 0.000 1.136 650 F HN 0.508 nan 8.300 nan 0.000 0.447 651 A N 4.696 127.387 122.820 -0.215 0.000 2.356 651 A HA 0.904 5.223 4.320 -0.002 0.000 0.310 651 A C -1.485 176.005 177.584 -0.157 0.000 1.075 651 A CA -0.341 51.669 52.037 -0.045 0.000 0.746 651 A CB 1.021 20.091 19.000 0.117 0.000 1.221 651 A HN 1.183 nan 8.150 nan 0.000 0.443 652 A N 2.943 125.766 122.820 0.006 0.000 2.356 652 A HA 0.798 5.117 4.320 -0.002 0.000 0.310 652 A C -1.136 176.437 177.584 -0.018 0.000 1.075 652 A CA -0.479 51.564 52.037 0.010 0.000 0.746 652 A CB 1.031 20.102 19.000 0.118 0.000 1.221 652 A HN 0.926 nan 8.150 nan 0.000 0.443 653 D N 1.257 121.637 120.400 -0.034 0.000 2.819 653 D HA 0.379 5.017 4.640 -0.002 0.000 0.232 653 D C -1.315 174.964 176.300 -0.034 0.000 1.160 653 D CA -0.306 53.686 54.000 -0.013 0.000 0.858 653 D CB 0.949 41.793 40.800 0.074 0.000 1.610 653 D HN 0.421 nan 8.370 nan 0.000 0.481 654 Y N 0.433 120.762 120.300 0.049 0.000 2.425 654 Y HA 0.183 4.732 4.550 -0.002 0.000 0.331 654 Y C 1.385 177.301 175.900 0.026 0.000 1.157 654 Y CA 0.078 58.193 58.100 0.024 0.000 1.372 654 Y CB 1.296 39.758 38.460 0.003 0.000 1.253 654 Y HN 0.309 nan 8.280 nan 0.000 0.536 655 S N 4.310 120.121 115.700 0.184 0.000 2.422 655 S HA 0.119 4.588 4.470 -0.002 0.000 0.298 655 S C -0.314 174.334 174.600 0.081 0.000 1.118 655 S CA -0.690 57.583 58.200 0.122 0.000 1.083 655 S CB 0.059 63.316 63.200 0.096 0.000 0.971 655 S HN 0.758 nan 8.310 nan 0.000 0.478 656 Q N 2.916 122.774 119.800 0.097 0.000 2.453 656 Q HA -0.221 4.118 4.340 -0.002 0.000 0.294 656 Q C 0.697 176.649 176.000 -0.080 0.000 1.295 656 Q CA 0.791 56.634 55.803 0.066 0.000 0.853 656 Q CB -2.190 26.620 28.738 0.120 0.000 1.193 656 Q HN 0.916 nan 8.270 nan 0.000 0.461 657 I N -0.400 120.130 120.570 -0.065 0.000 2.335 657 I HA -0.284 3.884 4.170 -0.002 0.000 0.251 657 I C 2.092 178.099 176.117 -0.184 0.000 1.129 657 I CA 1.645 62.836 61.300 -0.182 0.000 1.402 657 I CB 0.193 38.047 38.000 -0.243 0.000 1.069 657 I HN 0.341 nan 8.210 nan 0.000 0.424 658 E N 0.405 120.541 120.200 -0.106 0.000 2.072 658 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 658 E C 2.263 178.820 176.600 -0.071 0.000 0.985 658 E CA 1.189 57.538 56.400 -0.085 0.000 0.801 658 E CB -0.072 29.591 29.700 -0.061 0.000 0.750 658 E HN 0.521 nan 8.360 nan 0.000 0.452 659 L N 0.413 121.620 121.223 -0.026 0.000 2.141 659 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 659 L C 2.506 179.322 176.870 -0.090 0.000 1.094 659 L CA 0.916 55.791 54.840 0.058 0.000 0.763 659 L CB -0.185 42.053 42.059 0.299 0.000 0.908 659 L HN 0.045 nan 8.230 nan 0.000 0.437 660 R N -0.887 119.342 120.500 -0.452 0.000 2.092 660 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 660 R C 2.236 178.386 176.300 -0.250 0.000 1.119 660 R CA 0.936 56.661 56.100 -0.625 0.000 0.970 660 R CB -0.321 29.557 30.300 -0.703 0.000 0.864 660 R HN 0.146 nan 8.270 nan 0.000 0.440 661 V N 1.373 121.165 119.914 -0.203 0.000 2.358 661 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 661 V C 2.153 178.195 176.094 -0.086 0.000 1.047 661 V CA 1.419 63.637 62.300 -0.138 0.000 1.035 661 V CB -0.387 31.346 31.823 -0.150 0.000 0.658 661 V HN 0.241 nan 8.190 nan 0.000 0.452 662 L N 1.064 122.226 121.223 -0.101 0.000 2.012 662 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 662 L C 2.458 179.276 176.870 -0.087 0.000 1.073 662 L CA 2.476 57.234 54.840 -0.137 0.000 0.748 662 L CB -1.003 41.014 42.059 -0.069 0.000 0.891 662 L HN 0.220 nan 8.230 nan 0.000 0.431 663 A N -1.267 121.559 122.820 0.010 0.000 1.908 663 A HA -0.329 3.990 4.320 -0.002 0.000 0.218 663 A C 2.288 179.897 177.584 0.042 0.000 1.181 663 A CA 1.982 54.062 52.037 0.072 0.000 0.627 663 A CB -1.121 18.007 19.000 0.214 0.000 0.818 663 A HN 0.780 nan 8.150 nan 0.000 0.445 664 H N -0.322 118.710 119.070 -0.063 0.000 2.299 664 H HA -0.016 4.539 4.556 -0.002 0.000 0.302 664 H C 1.783 177.066 175.328 -0.074 0.000 1.078 664 H CA 2.045 58.055 56.048 -0.063 0.000 1.323 664 H CB -0.225 29.485 29.762 -0.085 0.000 1.381 664 H HN 0.407 nan 8.280 nan 0.000 0.498 665 I N 0.234 120.763 120.570 -0.069 0.000 2.226 665 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 665 I C 2.553 178.563 176.117 -0.179 0.000 1.100 665 I CA 1.161 62.368 61.300 -0.154 0.000 1.374 665 I CB -0.395 37.476 38.000 -0.214 0.000 1.057 665 I HN 0.450 nan 8.210 nan 0.000 0.413 666 A N -0.443 122.254 122.820 -0.205 0.000 2.123 666 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 666 A C 1.060 178.639 177.584 -0.008 0.000 1.152 666 A CA 0.268 52.271 52.037 -0.058 0.000 0.728 666 A CB -0.322 18.661 19.000 -0.028 0.000 0.814 666 A HN 0.511 nan 8.150 nan 0.000 0.464 667 E N 0.490 120.657 120.200 -0.055 0.000 2.297 667 E HA -0.188 4.161 4.350 -0.002 0.000 0.228 667 E C -0.634 175.980 176.600 0.023 0.000 1.213 667 E CA 0.632 57.010 56.400 -0.037 0.000 0.712 667 E CB -1.274 28.392 29.700 -0.056 0.000 1.202 667 E HN 0.730 nan 8.360 nan 0.000 0.376 668 D N 0.645 121.078 120.400 0.056 0.000 2.325 668 D HA -0.002 4.637 4.640 -0.002 0.000 0.251 668 D C 0.807 177.168 176.300 0.102 0.000 1.196 668 D CA -0.223 53.839 54.000 0.103 0.000 0.866 668 D CB 0.748 41.642 40.800 0.158 0.000 1.101 668 D HN 0.034 nan 8.370 nan 0.000 0.476 669 D N 3.466 123.913 120.400 0.078 0.000 2.104 669 D HA -0.214 4.425 4.640 -0.002 0.000 0.194 669 D C 1.470 177.815 176.300 0.074 0.000 0.994 669 D CA 1.047 55.082 54.000 0.059 0.000 0.830 669 D CB 0.080 40.898 40.800 0.031 0.000 0.959 669 D HN 0.487 nan 8.370 nan 0.000 0.452 670 N N 0.391 119.149 118.700 0.097 0.000 2.084 670 N HA -0.132 4.607 4.740 -0.002 0.000 0.190 670 N C 1.752 177.389 175.510 0.212 0.000 1.030 670 N CA 0.550 53.663 53.050 0.106 0.000 0.849 670 N CB -0.382 38.099 38.487 -0.009 0.000 1.012 670 N HN 0.055 nan 8.380 nan 0.000 0.423 671 L N 0.383 121.778 121.223 0.286 0.000 2.056 671 L HA 0.067 4.406 4.340 -0.002 0.000 0.207 671 L C 2.177 179.107 176.870 0.101 0.000 1.078 671 L CA 1.426 56.327 54.840 0.102 0.000 0.749 671 L CB -0.480 41.565 42.059 -0.024 0.000 0.901 671 L HN 0.262 nan 8.230 nan 0.000 0.433 672 M N -1.161 118.522 119.600 0.140 0.000 2.132 672 M HA -0.196 4.283 4.480 -0.002 0.000 0.263 672 M C 2.144 178.517 176.300 0.121 0.000 1.065 672 M CA 1.782 57.179 55.300 0.163 0.000 1.122 672 M CB -0.384 32.284 32.600 0.112 0.000 1.365 672 M HN 0.222 nan 8.290 nan 0.000 0.411 673 E N 0.910 121.153 120.200 0.070 0.000 2.110 673 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 673 E C 1.796 178.401 176.600 0.007 0.000 0.988 673 E CA 1.740 58.163 56.400 0.040 0.000 0.804 673 E CB -0.111 29.602 29.700 0.022 0.000 0.745 673 E HN 0.399 nan 8.360 nan 0.000 0.458 674 A N -0.266 122.525 122.820 -0.047 0.000 1.877 674 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 674 A C 2.107 179.573 177.584 -0.195 0.000 1.186 674 A CA 1.403 53.339 52.037 -0.169 0.000 0.620 674 A CB -0.954 17.863 19.000 -0.305 0.000 0.822 674 A HN 0.407 nan 8.150 nan 0.000 0.443 675 F N -0.582 119.375 119.950 0.011 0.000 2.407 675 F HA -0.035 4.491 4.527 -0.002 0.000 0.299 675 F C 2.547 178.353 175.800 0.011 0.000 1.097 675 F CA 0.888 58.890 58.000 0.004 0.000 1.422 675 F CB -0.025 38.975 39.000 0.000 0.000 1.067 675 F HN 0.098 nan 8.300 nan 0.000 0.539 676 R N 0.045 120.644 120.500 0.165 0.000 2.148 676 R HA -0.020 4.318 4.340 -0.002 0.000 0.223 676 R C 1.643 177.985 176.300 0.071 0.000 1.088 676 R CA 0.775 56.939 56.100 0.106 0.000 0.985 676 R CB -0.124 30.223 30.300 0.078 0.000 0.880 676 R HN 0.224 nan 8.270 nan 0.000 0.451 677 R N 0.321 120.850 120.500 0.048 0.000 2.317 677 R HA 0.002 4.341 4.340 -0.002 0.000 0.208 677 R C -0.231 176.087 176.300 0.029 0.000 0.914 677 R CA 0.085 56.200 56.100 0.025 0.000 1.060 677 R CB 0.136 30.435 30.300 -0.001 0.000 1.015 677 R HN 0.052 nan 8.270 nan 0.000 0.498 678 D N 1.191 121.630 120.400 0.064 0.000 2.701 678 D HA -0.175 4.464 4.640 -0.002 0.000 0.235 678 D C -0.698 175.620 176.300 0.029 0.000 1.155 678 D CA 0.551 54.601 54.000 0.084 0.000 0.649 678 D CB -0.836 40.008 40.800 0.074 0.000 1.050 678 D HN 0.203 nan 8.370 nan 0.000 0.425 679 L N -0.114 121.091 121.223 -0.030 0.000 2.466 679 L HA 0.223 4.562 4.340 -0.002 0.000 0.257 679 L C 1.181 178.000 176.870 -0.085 0.000 1.189 679 L CA -0.437 54.364 54.840 -0.064 0.000 0.813 679 L CB 0.369 42.368 42.059 -0.101 0.000 1.118 679 L HN 0.137 nan 8.230 nan 0.000 0.471 680 D N 1.243 121.600 120.400 -0.071 0.000 2.338 680 D HA -0.007 4.632 4.640 -0.002 0.000 0.255 680 D C 0.805 177.011 176.300 -0.156 0.000 1.237 680 D CA -0.218 53.734 54.000 -0.081 0.000 0.883 680 D CB 1.146 41.928 40.800 -0.031 0.000 1.087 680 D HN 0.389 nan 8.370 nan 0.000 0.485 681 I N 5.462 125.865 120.570 -0.277 0.000 2.361 681 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 681 I C 1.769 177.730 176.117 -0.259 0.000 1.133 681 I CA 1.473 62.551 61.300 -0.369 0.000 1.413 681 I CB -0.247 37.471 38.000 -0.469 0.000 1.073 681 I HN 0.497 nan 8.210 nan 0.000 0.424 682 H N -0.690 118.335 119.070 -0.075 0.000 2.395 682 H HA 0.012 4.567 4.556 -0.002 0.000 0.299 682 H C 2.193 177.498 175.328 -0.038 0.000 1.070 682 H CA 1.760 57.762 56.048 -0.077 0.000 1.356 682 H CB -0.889 28.811 29.762 -0.103 0.000 1.401 682 H HN 0.289 nan 8.280 nan 0.000 0.524 683 T N 1.114 115.708 114.554 0.068 0.000 2.777 683 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 683 T C 2.106 176.822 174.700 0.026 0.000 1.040 683 T CA 1.607 63.733 62.100 0.044 0.000 1.141 683 T CB 0.114 68.993 68.868 0.019 0.000 0.868 683 T HN 0.201 nan 8.240 nan 0.000 0.444 684 K N 1.348 121.744 120.400 -0.008 0.000 2.057 684 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 684 K C 2.174 178.792 176.600 0.031 0.000 1.049 684 K CA 1.739 58.020 56.287 -0.010 0.000 0.931 684 K CB -0.921 31.548 32.500 -0.050 0.000 0.714 684 K HN 0.188 nan 8.250 nan 0.000 0.440 685 T N 0.376 114.973 114.554 0.072 0.000 2.788 685 T HA -0.059 4.289 4.350 -0.002 0.000 0.268 685 T C 1.809 176.506 174.700 -0.004 0.000 1.044 685 T CA 1.308 63.485 62.100 0.127 0.000 1.139 685 T CB -0.477 68.496 68.868 0.174 0.000 0.867 685 T HN 0.418 nan 8.240 nan 0.000 0.454 686 A N 1.424 124.261 122.820 0.028 0.000 1.902 686 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 686 A C 2.319 179.971 177.584 0.112 0.000 1.181 686 A CA 1.476 53.573 52.037 0.100 0.000 0.623 686 A CB -0.681 18.456 19.000 0.227 0.000 0.818 686 A HN 0.454 nan 8.150 nan 0.000 0.443 687 M N -0.536 119.099 119.600 0.058 0.000 2.149 687 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 687 M C 1.428 177.708 176.300 -0.034 0.000 1.064 687 M CA 1.705 57.023 55.300 0.030 0.000 1.102 687 M CB -0.483 32.117 32.600 -0.001 0.000 1.369 687 M HN 0.323 nan 8.290 nan 0.000 0.408 688 D N 0.518 120.854 120.400 -0.106 0.000 2.110 688 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 688 D C 1.825 177.985 176.300 -0.233 0.000 0.975 688 D CA 1.227 55.108 54.000 -0.198 0.000 0.839 688 D CB -0.345 40.257 40.800 -0.330 0.000 0.996 688 D HN 0.525 nan 8.370 nan 0.000 0.464 689 I N -2.892 117.478 120.570 -0.332 0.000 3.291 689 I HA 0.003 4.172 4.170 -0.002 0.000 0.279 689 I C 0.735 176.508 176.117 -0.574 0.000 1.294 689 I CA 0.901 61.913 61.300 -0.480 0.000 1.428 689 I CB -0.143 37.471 38.000 -0.643 0.000 1.070 689 I HN -0.225 nan 8.210 nan 0.000 0.478 690 F N 0.988 120.883 119.950 -0.092 0.000 2.706 690 F HA 0.293 4.819 4.527 -0.002 0.000 0.313 690 F C 1.109 176.877 175.800 -0.053 0.000 1.096 690 F CA -0.659 57.297 58.000 -0.074 0.000 1.219 690 F CB -0.372 38.576 39.000 -0.087 0.000 1.051 690 F HN 0.118 nan 8.300 nan 0.000 0.568 691 Q N 1.897 121.730 119.800 0.055 0.000 2.439 691 Q HA -0.175 4.164 4.340 -0.002 0.000 0.325 691 Q C -1.026 174.996 176.000 0.037 0.000 1.372 691 Q CA 0.420 56.233 55.803 0.017 0.000 0.909 691 Q CB -0.892 27.847 28.738 0.002 0.000 1.167 691 Q HN 0.334 nan 8.270 nan 0.000 0.418 692 V N -2.287 117.657 119.914 0.050 0.000 3.155 692 V HA 0.899 5.018 4.120 -0.002 0.000 0.313 692 V C 0.329 176.432 176.094 0.015 0.000 1.162 692 V CA -0.310 62.010 62.300 0.033 0.000 1.048 692 V CB 1.923 33.770 31.823 0.040 0.000 1.092 692 V HN 0.429 nan 8.190 nan 0.000 0.447 693 S N -0.552 115.151 115.700 0.004 0.000 2.645 693 S HA 0.276 4.745 4.470 -0.002 0.000 0.266 693 S C 0.958 175.558 174.600 -0.000 0.000 1.258 693 S CA 0.540 58.738 58.200 -0.003 0.000 0.990 693 S CB 0.946 64.141 63.200 -0.007 0.000 0.967 693 S HN 1.067 nan 8.310 nan 0.000 0.556 694 E N 0.303 120.500 120.200 -0.004 0.000 2.153 694 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 694 E C 0.757 177.355 176.600 -0.005 0.000 0.988 694 E CA 1.520 57.918 56.400 -0.003 0.000 0.811 694 E CB -0.216 29.480 29.700 -0.007 0.000 0.746 694 E HN 0.699 nan 8.360 nan 0.000 0.466 695 D N 0.635 121.031 120.400 -0.008 0.000 2.178 695 D HA -0.128 4.510 4.640 -0.002 0.000 0.202 695 D C 1.250 177.540 176.300 -0.015 0.000 0.974 695 D CA 0.960 54.953 54.000 -0.011 0.000 0.841 695 D CB -0.072 40.721 40.800 -0.011 0.000 0.953 695 D HN 0.413 nan 8.370 nan 0.000 0.478 696 E N 0.257 120.448 120.200 -0.015 0.000 2.502 696 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 696 E C 0.186 176.765 176.600 -0.035 0.000 1.062 696 E CA -0.073 56.312 56.400 -0.024 0.000 0.867 696 E CB 0.653 30.341 29.700 -0.020 0.000 0.888 696 E HN -0.004 nan 8.360 nan 0.000 0.510 697 V N 3.426 123.329 119.914 -0.020 0.000 2.415 697 V HA -0.008 4.111 4.120 -0.002 0.000 0.267 697 V C 0.755 176.825 176.094 -0.041 0.000 1.042 697 V CA 0.016 62.303 62.300 -0.022 0.000 1.000 697 V CB 0.119 31.951 31.823 0.014 0.000 1.015 697 V HN 0.236 nan 8.190 nan 0.000 0.478 698 T N 3.863 118.370 114.554 -0.078 0.000 2.849 698 T HA 0.302 4.651 4.350 -0.002 0.000 0.284 698 T C -1.630 173.034 174.700 -0.059 0.000 1.004 698 T CA -1.768 60.288 62.100 -0.072 0.000 1.021 698 T CB 1.346 70.154 68.868 -0.099 0.000 1.013 698 T HN 0.352 nan 8.240 nan 0.000 0.527 699 P HA -0.085 nan 4.420 nan 0.000 0.216 699 P C 1.424 178.700 177.300 -0.041 0.000 1.150 699 P CA 0.912 63.992 63.100 -0.035 0.000 0.837 699 P CB -0.024 31.659 31.700 -0.029 0.000 0.786 700 N N -1.428 117.239 118.700 -0.055 0.000 2.244 700 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 700 N C 1.612 177.081 175.510 -0.069 0.000 1.016 700 N CA 1.102 54.120 53.050 -0.054 0.000 0.866 700 N CB -0.548 37.904 38.487 -0.058 0.000 0.980 700 N HN 0.029 nan 8.380 nan 0.000 0.430 701 M N -0.514 119.012 119.600 -0.123 0.000 2.175 701 M HA -0.077 4.402 4.480 -0.002 0.000 0.264 701 M C 2.241 178.582 176.300 0.067 0.000 1.063 701 M CA 1.134 56.346 55.300 -0.147 0.000 1.119 701 M CB -0.068 32.352 32.600 -0.301 0.000 1.377 701 M HN 0.118 nan 8.290 nan 0.000 0.415 702 R N 0.252 120.765 120.500 0.021 0.000 2.090 702 R HA -0.131 4.208 4.340 -0.002 0.000 0.228 702 R C 2.268 178.550 176.300 -0.030 0.000 1.110 702 R CA 1.376 57.492 56.100 0.027 0.000 0.973 702 R CB -0.157 30.153 30.300 0.016 0.000 0.869 702 R HN 0.250 nan 8.270 nan 0.000 0.440 703 R N 0.369 120.846 120.500 -0.040 0.000 2.096 703 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 703 R C 1.979 178.243 176.300 -0.060 0.000 1.127 703 R CA 1.931 57.990 56.100 -0.067 0.000 0.968 703 R CB -0.021 30.258 30.300 -0.035 0.000 0.861 703 R HN 0.407 nan 8.270 nan 0.000 0.440 704 Q N -0.729 119.071 119.800 0.001 0.000 2.187 704 Q HA 0.002 4.341 4.340 -0.002 0.000 0.199 704 Q C 2.062 178.041 176.000 -0.035 0.000 0.957 704 Q CA 1.074 56.895 55.803 0.030 0.000 0.857 704 Q CB 0.134 28.938 28.738 0.110 0.000 0.929 704 Q HN 0.417 nan 8.270 nan 0.000 0.453 705 A N 1.612 124.418 122.820 -0.023 0.000 1.969 705 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 705 A C 2.009 179.529 177.584 -0.107 0.000 1.169 705 A CA 1.382 53.383 52.037 -0.061 0.000 0.635 705 A CB -0.294 18.716 19.000 0.017 0.000 0.810 705 A HN 0.185 nan 8.150 nan 0.000 0.445 706 K N -0.114 120.147 120.400 -0.232 0.000 2.002 706 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 706 K C 2.116 178.443 176.600 -0.456 0.000 1.048 706 K CA 1.287 57.208 56.287 -0.611 0.000 0.930 706 K CB -0.352 31.679 32.500 -0.783 0.000 0.714 706 K HN 0.332 nan 8.250 nan 0.000 0.438 707 A N 0.520 123.198 122.820 -0.237 0.000 1.972 707 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 707 A C 2.171 179.701 177.584 -0.090 0.000 1.169 707 A CA 1.496 53.467 52.037 -0.111 0.000 0.635 707 A CB -0.446 18.543 19.000 -0.019 0.000 0.810 707 A HN 0.198 nan 8.150 nan 0.000 0.446 708 V N 0.672 120.517 119.914 -0.114 0.000 2.323 708 V HA -0.214 3.905 4.120 -0.002 0.000 0.244 708 V C 2.298 178.244 176.094 -0.247 0.000 1.041 708 V CA 1.936 64.142 62.300 -0.156 0.000 1.025 708 V CB -0.896 30.834 31.823 -0.153 0.000 0.656 708 V HN 0.533 nan 8.190 nan 0.000 0.451 709 N N -0.273 118.312 118.700 -0.191 0.000 2.069 709 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 709 N C 1.796 177.305 175.510 -0.002 0.000 1.031 709 N CA 1.882 54.855 53.050 -0.128 0.000 0.852 709 N CB -0.415 38.063 38.487 -0.015 0.000 1.018 709 N HN 0.627 nan 8.380 nan 0.000 0.423 710 Y N -0.077 120.106 120.300 -0.195 0.000 2.457 710 Y HA 0.010 4.560 4.550 -0.002 0.000 0.292 710 Y C 2.411 178.022 175.900 -0.483 0.000 1.125 710 Y CA 0.076 57.960 58.100 -0.361 0.000 1.254 710 Y CB 0.029 38.296 38.460 -0.323 0.000 1.012 710 Y HN 0.127 nan 8.280 nan 0.000 0.555 711 G N 0.553 109.286 108.800 -0.111 0.000 2.403 711 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 711 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 711 G C 1.479 176.345 174.900 -0.057 0.000 1.154 711 G CA 0.419 45.484 45.100 -0.058 0.000 0.784 711 G HN 0.150 nan 8.290 nan 0.000 0.538 712 I N 1.252 121.725 120.570 -0.163 0.000 2.208 712 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 712 I C 2.929 179.053 176.117 0.012 0.000 1.097 712 I CA 0.820 62.032 61.300 -0.147 0.000 1.363 712 I CB -1.084 36.665 38.000 -0.418 0.000 1.051 712 I HN 0.026 nan 8.210 nan 0.000 0.413 713 V N -0.068 119.827 119.914 -0.032 0.000 2.490 713 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 713 V C 2.102 178.324 176.094 0.212 0.000 1.061 713 V CA 1.555 63.878 62.300 0.038 0.000 1.064 713 V CB -0.827 30.947 31.823 -0.082 0.000 0.670 713 V HN 0.398 nan 8.190 nan 0.000 0.461 714 Y N -0.025 120.315 120.300 0.066 0.000 2.490 714 Y HA 0.326 4.875 4.550 -0.002 0.000 0.281 714 Y C 1.847 177.803 175.900 0.094 0.000 1.174 714 Y CA -0.028 58.116 58.100 0.073 0.000 1.295 714 Y CB 0.166 38.668 38.460 0.071 0.000 1.062 714 Y HN 0.417 nan 8.280 nan 0.000 0.522 715 G N 2.366 111.312 108.800 0.243 0.000 2.246 715 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.273 715 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.273 715 G C 0.056 175.069 174.900 0.188 0.000 1.055 715 G CA 0.068 45.286 45.100 0.196 0.000 0.851 715 G HN 0.467 nan 8.290 nan 0.000 0.500 716 I N 0.932 121.606 120.570 0.174 0.000 2.948 716 I HA 0.314 4.483 4.170 -0.002 0.000 0.290 716 I C 1.212 177.415 176.117 0.143 0.000 1.226 716 I CA 0.676 62.070 61.300 0.156 0.000 1.413 716 I CB 0.585 38.654 38.000 0.114 0.000 1.352 716 I HN 0.517 nan 8.210 nan 0.000 0.597 717 S N 3.088 118.880 115.700 0.153 0.000 2.690 717 S HA 0.268 4.737 4.470 -0.002 0.000 0.291 717 S C 0.416 175.078 174.600 0.103 0.000 1.138 717 S CA -0.378 57.922 58.200 0.166 0.000 1.013 717 S CB 1.597 64.949 63.200 0.254 0.000 1.053 717 S HN 0.705 nan 8.310 nan 0.000 0.539 718 D N 0.015 120.429 120.400 0.023 0.000 2.263 718 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 718 D C 0.975 177.184 176.300 -0.152 0.000 0.971 718 D CA 1.275 55.212 54.000 -0.106 0.000 0.867 718 D CB -0.543 40.122 40.800 -0.224 0.000 0.929 718 D HN 0.625 nan 8.370 nan 0.000 0.492 719 Y N 0.951 121.288 120.300 0.063 0.000 2.243 719 Y HA 0.218 4.767 4.550 -0.002 0.000 0.293 719 Y C 2.862 178.793 175.900 0.052 0.000 1.124 719 Y CA 1.260 59.390 58.100 0.051 0.000 1.159 719 Y CB -0.646 37.853 38.460 0.064 0.000 1.008 719 Y HN 0.147 nan 8.280 nan 0.000 0.527 720 G N -0.682 108.251 108.800 0.221 0.000 2.484 720 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 720 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 720 G C 1.515 176.486 174.900 0.119 0.000 1.130 720 G CA 0.558 45.752 45.100 0.156 0.000 0.784 720 G HN 0.313 nan 8.290 nan 0.000 0.543 721 L N 0.885 122.165 121.223 0.096 0.000 2.313 721 L HA 0.398 4.737 4.340 -0.002 0.000 0.214 721 L C 2.770 179.681 176.870 0.068 0.000 1.119 721 L CA 1.482 56.370 54.840 0.080 0.000 0.809 721 L CB -0.255 41.843 42.059 0.064 0.000 0.933 721 L HN 0.171 nan 8.230 nan 0.000 0.449 722 A N -1.325 121.527 122.820 0.053 0.000 1.930 722 A HA -0.135 4.184 4.320 -0.002 0.000 0.215 722 A C 2.223 179.848 177.584 0.068 0.000 1.176 722 A CA 1.155 53.215 52.037 0.037 0.000 0.632 722 A CB -0.472 18.544 19.000 0.027 0.000 0.819 722 A HN 0.506 nan 8.150 nan 0.000 0.445 723 Q N 0.182 120.037 119.800 0.091 0.000 2.245 723 Q HA -0.133 4.206 4.340 -0.002 0.000 0.201 723 Q C 1.800 177.849 176.000 0.082 0.000 0.955 723 Q CA 1.360 57.215 55.803 0.087 0.000 0.870 723 Q CB -0.270 28.523 28.738 0.093 0.000 0.945 723 Q HN 0.743 nan 8.270 nan 0.000 0.461 724 N N 0.333 119.086 118.700 0.088 0.000 2.207 724 N HA -0.071 4.667 4.740 -0.002 0.000 0.182 724 N C 1.682 177.241 175.510 0.081 0.000 1.020 724 N CA 0.706 53.809 53.050 0.087 0.000 0.858 724 N CB -0.036 38.508 38.487 0.096 0.000 0.991 724 N HN 0.264 nan 8.380 nan 0.000 0.427 725 L N 0.438 121.713 121.223 0.087 0.000 2.592 725 L HA 0.104 4.443 4.340 -0.002 0.000 0.227 725 L C 0.105 177.023 176.870 0.079 0.000 1.127 725 L CA -0.101 54.796 54.840 0.096 0.000 0.884 725 L CB -0.539 41.606 42.059 0.144 0.000 1.065 725 L HN 0.172 nan 8.230 nan 0.000 0.457 726 N N 1.221 119.961 118.700 0.066 0.000 2.671 726 N HA -0.199 4.540 4.740 -0.002 0.000 0.261 726 N C -0.752 174.783 175.510 0.042 0.000 1.053 726 N CA 0.441 53.524 53.050 0.056 0.000 0.732 726 N CB -0.513 38.008 38.487 0.056 0.000 0.887 726 N HN 0.163 nan 8.380 nan 0.000 0.546 727 I N -1.609 118.975 120.570 0.023 0.000 3.567 727 I HA 0.403 4.572 4.170 -0.002 0.000 0.302 727 I C 0.697 176.793 176.117 -0.035 0.000 1.158 727 I CA -0.819 60.474 61.300 -0.012 0.000 1.027 727 I CB 0.709 38.678 38.000 -0.051 0.000 1.363 727 I HN 0.228 nan 8.210 nan 0.000 0.480 728 S N 1.070 116.725 115.700 -0.074 0.000 2.549 728 S HA 0.131 4.600 4.470 -0.002 0.000 0.279 728 S C 1.367 175.898 174.600 -0.114 0.000 1.321 728 S CA -0.303 57.853 58.200 -0.073 0.000 1.054 728 S CB 0.483 63.635 63.200 -0.080 0.000 0.899 728 S HN 0.640 nan 8.310 nan 0.000 0.497 729 R N 3.037 123.484 120.500 -0.088 0.000 2.127 729 R HA -0.076 4.263 4.340 -0.002 0.000 0.238 729 R C 1.729 177.891 176.300 -0.230 0.000 1.134 729 R CA 1.508 57.498 56.100 -0.183 0.000 0.975 729 R CB -0.327 29.861 30.300 -0.186 0.000 0.865 729 R HN 0.499 nan 8.270 nan 0.000 0.447 730 K N 1.384 121.688 120.400 -0.159 0.000 2.243 730 K HA -0.009 4.310 4.320 -0.002 0.000 0.201 730 K C 1.534 178.036 176.600 -0.164 0.000 1.051 730 K CA 1.303 57.507 56.287 -0.138 0.000 0.970 730 K CB 0.274 32.724 32.500 -0.084 0.000 0.755 730 K HN 0.417 nan 8.250 nan 0.000 0.465 731 E N -0.332 119.738 120.200 -0.217 0.000 2.112 731 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 731 E C 1.886 178.135 176.600 -0.584 0.000 0.979 731 E CA 0.844 57.032 56.400 -0.353 0.000 0.814 731 E CB -0.096 29.389 29.700 -0.358 0.000 0.762 731 E HN 0.381 nan 8.360 nan 0.000 0.460 732 A N 1.716 124.272 122.820 -0.441 0.000 1.902 732 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 732 A C 2.421 179.898 177.584 -0.178 0.000 1.181 732 A CA 1.628 53.457 52.037 -0.347 0.000 0.623 732 A CB -0.632 18.261 19.000 -0.179 0.000 0.818 732 A HN 0.280 nan 8.150 nan 0.000 0.443 733 A N -0.536 122.187 122.820 -0.161 0.000 1.972 733 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 733 A C 1.997 179.574 177.584 -0.011 0.000 1.169 733 A CA 1.820 53.812 52.037 -0.074 0.000 0.635 733 A CB -0.451 18.492 19.000 -0.095 0.000 0.810 733 A HN 0.682 nan 8.150 nan 0.000 0.446 734 E N -1.189 118.985 120.200 -0.044 0.000 2.216 734 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 734 E C 1.613 178.321 176.600 0.179 0.000 0.988 734 E CA 0.291 56.718 56.400 0.044 0.000 0.834 734 E CB -0.187 29.527 29.700 0.024 0.000 0.772 734 E HN 0.750 nan 8.360 nan 0.000 0.479 735 F N 0.550 120.489 119.950 -0.018 0.000 2.113 735 F HA -0.181 4.345 4.527 -0.002 0.000 0.297 735 F C 2.262 178.024 175.800 -0.063 0.000 1.103 735 F CA 0.443 58.410 58.000 -0.055 0.000 1.248 735 F CB -0.037 38.933 39.000 -0.049 0.000 0.999 735 F HN 0.058 nan 8.300 nan 0.000 0.475 736 I N 0.312 120.967 120.570 0.140 0.000 2.208 736 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 736 I C 2.155 178.292 176.117 0.034 0.000 1.097 736 I CA 1.471 62.758 61.300 -0.022 0.000 1.363 736 I CB -0.535 37.462 38.000 -0.004 0.000 1.051 736 I HN 0.205 nan 8.210 nan 0.000 0.413 737 E N 0.410 120.692 120.200 0.138 0.000 2.085 737 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 737 E C 2.360 179.046 176.600 0.143 0.000 0.994 737 E CA 0.882 57.394 56.400 0.187 0.000 0.801 737 E CB -0.044 29.736 29.700 0.132 0.000 0.743 737 E HN 0.327 nan 8.360 nan 0.000 0.453 738 R N 0.232 120.785 120.500 0.089 0.000 2.081 738 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 738 R C 2.172 178.458 176.300 -0.023 0.000 1.131 738 R CA 1.182 57.291 56.100 0.015 0.000 0.960 738 R CB -1.052 29.229 30.300 -0.032 0.000 0.856 738 R HN 0.358 nan 8.270 nan 0.000 0.436 739 Y N 0.579 120.809 120.300 -0.117 0.000 2.128 739 Y HA -0.241 4.308 4.550 -0.002 0.000 0.284 739 Y C 1.881 177.796 175.900 0.026 0.000 1.154 739 Y CA 1.620 59.659 58.100 -0.101 0.000 1.149 739 Y CB -0.378 37.924 38.460 -0.262 0.000 0.976 739 Y HN -0.113 nan 8.280 nan 0.000 0.505 740 F N 0.758 120.848 119.950 0.235 0.000 2.451 740 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 740 F C 2.156 177.958 175.800 0.004 0.000 1.101 740 F CA 1.172 59.264 58.000 0.154 0.000 1.436 740 F CB -0.619 38.496 39.000 0.193 0.000 1.074 740 F HN 0.215 nan 8.300 nan 0.000 0.553 741 E N -0.711 119.551 120.200 0.102 0.000 2.112 741 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 741 E C 2.182 178.691 176.600 -0.152 0.000 0.979 741 E CA 1.203 57.598 56.400 -0.007 0.000 0.814 741 E CB -0.087 29.599 29.700 -0.023 0.000 0.762 741 E HN 0.202 nan 8.360 nan 0.000 0.460 742 S N 0.026 115.524 115.700 -0.337 0.000 2.446 742 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 742 S C 0.414 174.473 174.600 -0.902 0.000 1.016 742 S CA 0.532 58.323 58.200 -0.682 0.000 0.943 742 S CB 0.165 62.776 63.200 -0.981 0.000 0.786 742 S HN 0.125 nan 8.310 nan 0.000 0.508 743 F N 1.678 121.477 119.950 -0.252 0.000 2.523 743 F HA 0.338 4.864 4.527 -0.002 0.000 0.322 743 F C -1.891 173.923 175.800 0.024 0.000 1.361 743 F CA -2.059 55.836 58.000 -0.175 0.000 1.151 743 F CB 1.243 40.015 39.000 -0.381 0.000 1.391 743 F HN -0.012 nan 8.300 nan 0.000 0.566 744 P HA -0.135 nan 4.420 nan 0.000 0.222 744 P C 1.671 179.051 177.300 0.133 0.000 1.147 744 P CA 1.333 64.507 63.100 0.123 0.000 0.790 744 P CB 0.312 32.042 31.700 0.050 0.000 0.780 745 G N 0.373 109.264 108.800 0.153 0.000 2.408 745 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 745 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 745 G C 1.687 176.706 174.900 0.198 0.000 1.150 745 G CA 0.494 45.679 45.100 0.141 0.000 0.776 745 G HN 0.180 nan 8.290 nan 0.000 0.542 746 V N 0.655 120.737 119.914 0.280 0.000 2.427 746 V HA -0.099 4.020 4.120 -0.002 0.000 0.248 746 V C 2.642 178.957 176.094 0.368 0.000 1.051 746 V CA 2.042 64.570 62.300 0.381 0.000 1.048 746 V CB -0.286 31.841 31.823 0.506 0.000 0.666 746 V HN 0.390 nan 8.190 nan 0.000 0.456 747 K N 0.407 120.957 120.400 0.249 0.000 2.026 747 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 747 K C 2.412 178.923 176.600 -0.148 0.000 1.048 747 K CA 1.850 57.987 56.287 -0.250 0.000 0.929 747 K CB -0.162 32.176 32.500 -0.271 0.000 0.713 747 K HN 0.299 nan 8.250 nan 0.000 0.439 748 R N -0.396 120.098 120.500 -0.010 0.000 2.091 748 R HA -0.218 4.121 4.340 -0.002 0.000 0.238 748 R C 2.389 178.699 176.300 0.016 0.000 1.136 748 R CA 1.865 57.962 56.100 -0.005 0.000 0.959 748 R CB -0.515 29.805 30.300 0.033 0.000 0.856 748 R HN 0.353 nan 8.270 nan 0.000 0.437 749 Y N 0.504 120.803 120.300 -0.002 0.000 2.181 749 Y HA -0.229 4.320 4.550 -0.002 0.000 0.288 749 Y C 2.000 177.899 175.900 -0.001 0.000 1.146 749 Y CA 1.744 59.849 58.100 0.009 0.000 1.164 749 Y CB -0.110 38.375 38.460 0.042 0.000 0.982 749 Y HN 0.029 nan 8.280 nan 0.000 0.515 750 M N 0.525 120.024 119.600 -0.167 0.000 2.117 750 M HA -0.198 4.281 4.480 -0.002 0.000 0.262 750 M C 1.993 178.138 176.300 -0.259 0.000 1.065 750 M CA 1.745 56.900 55.300 -0.242 0.000 1.114 750 M CB -1.164 31.419 32.600 -0.028 0.000 1.361 750 M HN 0.428 nan 8.290 nan 0.000 0.408 751 E N 0.016 120.091 120.200 -0.208 0.000 2.047 751 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 751 E C 1.858 178.359 176.600 -0.165 0.000 0.987 751 E CA 0.957 57.259 56.400 -0.164 0.000 0.799 751 E CB -0.098 29.521 29.700 -0.136 0.000 0.752 751 E HN 0.474 nan 8.360 nan 0.000 0.449 752 N N 0.910 119.506 118.700 -0.173 0.000 2.188 752 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 752 N C 1.823 177.212 175.510 -0.201 0.000 1.018 752 N CA 0.658 53.618 53.050 -0.151 0.000 0.858 752 N CB -0.199 38.230 38.487 -0.097 0.000 0.989 752 N HN 0.104 nan 8.380 nan 0.000 0.426 753 I N 0.645 121.005 120.570 -0.351 0.000 2.315 753 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 753 I C 1.858 177.839 176.117 -0.226 0.000 1.117 753 I CA 0.760 61.854 61.300 -0.344 0.000 1.404 753 I CB -0.138 37.484 38.000 -0.629 0.000 1.071 753 I HN -0.153 nan 8.210 nan 0.000 0.419 754 V N 0.254 120.044 119.914 -0.207 0.000 2.358 754 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 754 V C 2.411 178.437 176.094 -0.113 0.000 1.047 754 V CA 1.939 64.157 62.300 -0.137 0.000 1.035 754 V CB -0.747 31.009 31.823 -0.111 0.000 0.658 754 V HN 0.490 nan 8.190 nan 0.000 0.452 755 Q N -0.469 119.263 119.800 -0.113 0.000 2.124 755 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 755 Q C 2.310 178.250 176.000 -0.101 0.000 0.977 755 Q CA 1.697 57.446 55.803 -0.090 0.000 0.850 755 Q CB -0.139 28.552 28.738 -0.080 0.000 0.901 755 Q HN 0.701 nan 8.270 nan 0.000 0.429 756 E N 0.425 120.551 120.200 -0.124 0.000 2.106 756 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 756 E C 1.889 178.380 176.600 -0.181 0.000 0.984 756 E CA 0.813 57.125 56.400 -0.146 0.000 0.806 756 E CB -0.001 29.611 29.700 -0.146 0.000 0.750 756 E HN 0.337 nan 8.360 nan 0.000 0.458 757 A N 1.337 124.063 122.820 -0.157 0.000 1.933 757 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 757 A C 2.065 179.583 177.584 -0.109 0.000 1.175 757 A CA 1.680 53.630 52.037 -0.145 0.000 0.628 757 A CB -0.363 18.575 19.000 -0.105 0.000 0.814 757 A HN 0.161 nan 8.150 nan 0.000 0.444 758 K N -0.923 119.424 120.400 -0.089 0.000 2.116 758 K HA -0.112 4.207 4.320 -0.002 0.000 0.203 758 K C 2.299 178.864 176.600 -0.058 0.000 1.052 758 K CA 1.154 57.407 56.287 -0.058 0.000 0.952 758 K CB -0.140 32.331 32.500 -0.047 0.000 0.729 758 K HN 0.501 nan 8.250 nan 0.000 0.446 759 Q N 1.114 120.865 119.800 -0.082 0.000 2.049 759 Q HA -0.131 4.207 4.340 -0.002 0.000 0.198 759 Q C 1.330 177.276 176.000 -0.090 0.000 0.971 759 Q CA 1.623 57.381 55.803 -0.075 0.000 0.833 759 Q CB 0.210 28.900 28.738 -0.080 0.000 0.896 759 Q HN 0.272 nan 8.270 nan 0.000 0.434 760 K N -1.529 118.764 120.400 -0.178 0.000 2.284 760 K HA 0.114 4.433 4.320 -0.002 0.000 0.198 760 K C 1.074 177.586 176.600 -0.146 0.000 1.048 760 K CA 0.632 56.767 56.287 -0.253 0.000 0.987 760 K CB 0.513 32.642 32.500 -0.620 0.000 0.800 760 K HN 0.419 nan 8.250 nan 0.000 0.486 761 G N 1.197 109.932 108.800 -0.108 0.000 2.175 761 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 761 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 761 G C -0.188 174.820 174.900 0.179 0.000 0.982 761 G CA 0.562 45.717 45.100 0.093 0.000 0.641 761 G HN 0.396 nan 8.290 nan 0.000 0.527 762 Y N -2.320 117.946 120.300 -0.057 0.000 2.713 762 Y HA 0.730 5.280 4.550 -0.001 0.000 0.335 762 Y C -0.426 175.384 175.900 -0.150 0.000 1.222 762 Y CA -1.265 56.719 58.100 -0.194 0.000 1.061 762 Y CB 0.879 39.009 38.460 -0.549 0.000 1.314 762 Y HN 1.049 nan 8.280 nan 0.000 0.453 763 V N -0.785 119.147 119.914 0.030 0.000 3.001 763 V HA 0.997 5.116 4.120 -0.002 0.000 0.314 763 V C -0.491 175.665 176.094 0.103 0.000 1.099 763 V CA -0.188 62.114 62.300 0.003 0.000 0.989 763 V CB 1.308 33.118 31.823 -0.021 0.000 1.040 763 V HN 1.416 nan 8.190 nan 0.000 0.434 764 T N -0.568 114.042 114.554 0.093 0.000 2.916 764 T HA 0.825 5.174 4.350 -0.002 0.000 0.292 764 T C 0.037 174.760 174.700 0.039 0.000 1.064 764 T CA 0.007 62.156 62.100 0.082 0.000 1.011 764 T CB 1.745 70.701 68.868 0.147 0.000 1.152 764 T HN 1.504 nan 8.240 nan 0.000 0.510 765 T N -0.529 114.024 114.554 -0.002 0.000 2.910 765 T HA 0.484 4.833 4.350 -0.002 0.000 0.279 765 T C 1.289 175.928 174.700 -0.102 0.000 0.989 765 T CA -0.842 61.237 62.100 -0.035 0.000 0.968 765 T CB 0.830 69.671 68.868 -0.045 0.000 1.135 765 T HN 0.463 nan 8.240 nan 0.000 0.562 766 L N 0.061 121.216 121.223 -0.114 0.000 2.021 766 L HA 0.040 4.379 4.340 -0.002 0.000 0.215 766 L C 1.860 178.533 176.870 -0.327 0.000 1.074 766 L CA 1.803 56.542 54.840 -0.168 0.000 0.760 766 L CB -0.753 41.221 42.059 -0.141 0.000 0.889 766 L HN 0.676 nan 8.230 nan 0.000 0.433 767 L N -0.760 120.304 121.223 -0.264 0.000 2.728 767 L HA 0.130 4.469 4.340 -0.002 0.000 0.235 767 L C 0.162 176.898 176.870 -0.224 0.000 1.197 767 L CA -0.134 54.540 54.840 -0.278 0.000 0.992 767 L CB -0.592 41.410 42.059 -0.095 0.000 1.263 767 L HN 0.439 nan 8.230 nan 0.000 0.484 768 H N -1.393 117.675 119.070 -0.003 0.000 3.132 768 H HA -0.160 4.395 4.556 -0.002 0.000 0.237 768 H C 0.943 176.248 175.328 -0.039 0.000 1.189 768 H CA 0.457 56.499 56.048 -0.011 0.000 1.129 768 H CB -1.115 28.642 29.762 -0.008 0.000 1.225 768 H HN 0.456 nan 8.280 nan 0.000 0.323 769 R N 1.732 122.238 120.500 0.010 0.000 2.594 769 R HA 0.357 4.696 4.340 -0.002 0.000 0.272 769 R C 0.686 176.947 176.300 -0.065 0.000 1.074 769 R CA -0.111 55.965 56.100 -0.040 0.000 1.105 769 R CB 0.784 31.053 30.300 -0.052 0.000 1.008 769 R HN 0.462 nan 8.270 nan 0.000 0.472 770 R N 1.997 122.415 120.500 -0.138 0.000 2.837 770 R HA 0.498 4.837 4.340 -0.002 0.000 0.271 770 R C -1.306 174.861 176.300 -0.221 0.000 0.993 770 R CA -1.116 54.870 56.100 -0.189 0.000 0.931 770 R CB 1.641 31.709 30.300 -0.388 0.000 1.206 770 R HN 0.541 nan 8.270 nan 0.000 0.474 771 R N 2.117 122.498 120.500 -0.198 0.000 2.514 771 R HA 0.278 4.617 4.340 -0.002 0.000 0.296 771 R C -1.504 174.711 176.300 -0.142 0.000 1.012 771 R CA -0.651 55.367 56.100 -0.137 0.000 0.897 771 R CB 1.248 31.508 30.300 -0.067 0.000 1.184 771 R HN 0.686 nan 8.270 nan 0.000 0.440 772 Y N 4.172 124.491 120.300 0.032 0.000 2.319 772 Y HA 0.241 4.791 4.550 -0.001 0.000 0.328 772 Y C 0.390 176.306 175.900 0.025 0.000 1.133 772 Y CA -0.192 57.949 58.100 0.069 0.000 1.265 772 Y CB 1.091 39.573 38.460 0.037 0.000 1.218 772 Y HN 0.386 nan 8.280 nan 0.000 0.508 773 L N 6.497 127.814 121.223 0.157 0.000 2.556 773 L HA 0.254 4.593 4.340 -0.002 0.000 0.243 773 L C -1.699 175.208 176.870 0.062 0.000 1.331 773 L CA -1.399 53.476 54.840 0.058 0.000 0.927 773 L CB 1.060 43.115 42.059 -0.006 0.000 1.219 773 L HN 0.520 nan 8.230 nan 0.000 0.490 774 P HA -0.151 nan 4.420 nan 0.000 0.218 774 P C 0.504 177.822 177.300 0.031 0.000 1.149 774 P CA 1.082 64.215 63.100 0.055 0.000 0.817 774 P CB 0.441 32.169 31.700 0.048 0.000 0.785 775 D N -0.405 120.007 120.400 0.020 0.000 2.378 775 D HA -0.063 4.576 4.640 -0.002 0.000 0.222 775 D C 1.701 178.003 176.300 0.004 0.000 0.980 775 D CA 0.279 54.289 54.000 0.016 0.000 0.907 775 D CB -0.698 40.114 40.800 0.020 0.000 0.899 775 D HN 0.164 nan 8.370 nan 0.000 0.527 776 I N 0.705 121.272 120.570 -0.005 0.000 2.700 776 I HA -0.181 3.988 4.170 -0.002 0.000 0.261 776 I C 1.746 177.856 176.117 -0.010 0.000 1.219 776 I CA 1.181 62.471 61.300 -0.018 0.000 1.463 776 I CB -0.059 37.926 38.000 -0.025 0.000 1.092 776 I HN -0.028 nan 8.210 nan 0.000 0.452 777 T N -3.585 110.971 114.554 0.003 0.000 3.092 777 T HA 0.211 4.560 4.350 -0.002 0.000 0.258 777 T C 0.886 175.595 174.700 0.015 0.000 1.031 777 T CA 0.050 62.155 62.100 0.007 0.000 0.925 777 T CB -0.423 68.451 68.868 0.011 0.000 1.036 777 T HN 0.184 nan 8.240 nan 0.000 0.544 778 S N 0.879 116.589 115.700 0.017 0.000 2.560 778 S HA 0.254 4.723 4.470 -0.002 0.000 0.284 778 S C 1.060 175.680 174.600 0.034 0.000 1.327 778 S CA -0.542 57.673 58.200 0.026 0.000 1.055 778 S CB 0.639 63.857 63.200 0.030 0.000 0.868 778 S HN 0.353 nan 8.310 nan 0.000 0.506 779 R N 2.317 122.842 120.500 0.042 0.000 2.310 779 R HA 0.243 4.582 4.340 -0.002 0.000 0.202 779 R C 0.356 176.704 176.300 0.079 0.000 0.933 779 R CA 0.046 56.179 56.100 0.056 0.000 1.054 779 R CB -0.247 30.081 30.300 0.047 0.000 0.985 779 R HN 0.546 nan 8.270 nan 0.000 0.489 780 N N 0.434 119.179 118.700 0.075 0.000 2.414 780 N HA -0.056 4.682 4.740 -0.002 0.000 0.256 780 N C 0.387 175.972 175.510 0.125 0.000 1.029 780 N CA -0.065 53.046 53.050 0.100 0.000 0.948 780 N CB 0.480 39.013 38.487 0.076 0.000 1.102 780 N HN -0.005 nan 8.380 nan 0.000 0.496 781 F N 5.317 125.286 119.950 0.031 0.000 2.091 781 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 781 F C 1.679 177.508 175.800 0.048 0.000 1.103 781 F CA 1.612 59.635 58.000 0.038 0.000 1.228 781 F CB 0.087 39.105 39.000 0.029 0.000 0.984 781 F HN 0.533 nan 8.300 nan 0.000 0.477 782 N N 0.323 119.117 118.700 0.155 0.000 2.106 782 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 782 N C 2.064 177.579 175.510 0.008 0.000 1.029 782 N CA 1.756 54.837 53.050 0.050 0.000 0.848 782 N CB -0.748 37.795 38.487 0.095 0.000 1.007 782 N HN 0.242 nan 8.380 nan 0.000 0.423 783 V N 1.628 121.571 119.914 0.048 0.000 2.295 783 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 783 V C 2.576 178.703 176.094 0.054 0.000 1.049 783 V CA 1.548 63.899 62.300 0.085 0.000 1.024 783 V CB -0.468 31.399 31.823 0.073 0.000 0.648 783 V HN 0.292 nan 8.190 nan 0.000 0.447 784 R N 0.028 120.516 120.500 -0.021 0.000 2.073 784 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 784 R C 2.525 178.761 176.300 -0.106 0.000 1.134 784 R CA 1.885 57.949 56.100 -0.061 0.000 0.952 784 R CB -0.330 29.924 30.300 -0.078 0.000 0.850 784 R HN 0.500 nan 8.270 nan 0.000 0.433 785 S N 0.479 116.037 115.700 -0.236 0.000 2.370 785 S HA -0.159 4.310 4.470 -0.002 0.000 0.226 785 S C 1.454 176.066 174.600 0.020 0.000 1.033 785 S CA 1.238 59.300 58.200 -0.231 0.000 1.011 785 S CB -0.436 62.487 63.200 -0.461 0.000 0.852 785 S HN 0.341 nan 8.310 nan 0.000 0.457 786 F N 2.688 122.573 119.950 -0.109 0.000 2.102 786 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 786 F C 2.410 178.188 175.800 -0.036 0.000 1.105 786 F CA 0.737 58.708 58.000 -0.049 0.000 1.239 786 F CB -1.203 37.779 39.000 -0.030 0.000 0.991 786 F HN 0.180 nan 8.300 nan 0.000 0.474 787 A N -0.059 122.746 122.820 -0.025 0.000 1.933 787 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 787 A C 2.160 179.689 177.584 -0.092 0.000 1.175 787 A CA 1.776 53.734 52.037 -0.131 0.000 0.628 787 A CB -0.831 18.127 19.000 -0.069 0.000 0.814 787 A HN 0.547 nan 8.150 nan 0.000 0.444 788 E N -0.532 119.639 120.200 -0.049 0.000 2.106 788 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 788 E C 2.314 178.905 176.600 -0.014 0.000 0.984 788 E CA 0.938 57.313 56.400 -0.042 0.000 0.806 788 E CB -0.169 29.505 29.700 -0.043 0.000 0.750 788 E HN 0.538 nan 8.360 nan 0.000 0.458 789 R N 0.205 120.722 120.500 0.028 0.000 2.096 789 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 789 R C 2.353 178.667 176.300 0.024 0.000 1.127 789 R CA 1.228 57.373 56.100 0.075 0.000 0.968 789 R CB -0.214 30.189 30.300 0.173 0.000 0.861 789 R HN 0.225 nan 8.270 nan 0.000 0.440 790 M N 0.005 119.558 119.600 -0.079 0.000 2.175 790 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 790 M C 2.502 178.768 176.300 -0.056 0.000 1.063 790 M CA 1.566 56.794 55.300 -0.120 0.000 1.119 790 M CB -0.270 32.177 32.600 -0.256 0.000 1.377 790 M HN 0.212 nan 8.290 nan 0.000 0.415 791 A N 0.410 123.197 122.820 -0.056 0.000 1.902 791 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 791 A C 2.123 179.697 177.584 -0.016 0.000 1.181 791 A CA 1.552 53.560 52.037 -0.049 0.000 0.623 791 A CB -0.545 18.409 19.000 -0.077 0.000 0.818 791 A HN 0.461 nan 8.150 nan 0.000 0.443 792 M N -0.752 118.854 119.600 0.009 0.000 2.156 792 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 792 M C 2.189 178.608 176.300 0.199 0.000 1.067 792 M CA 1.541 56.892 55.300 0.087 0.000 1.131 792 M CB -0.399 32.263 32.600 0.103 0.000 1.368 792 M HN 0.628 nan 8.290 nan 0.000 0.416 793 N N -0.215 118.567 118.700 0.137 0.000 2.290 793 N HA -0.089 4.650 4.740 -0.002 0.000 0.179 793 N C 1.368 176.934 175.510 0.093 0.000 1.016 793 N CA 1.413 54.547 53.050 0.140 0.000 0.871 793 N CB 0.091 38.659 38.487 0.136 0.000 0.987 793 N HN 0.179 nan 8.380 nan 0.000 0.431 794 T N 1.782 116.367 114.554 0.052 0.000 2.699 794 T HA -0.071 4.277 4.350 -0.002 0.000 0.268 794 T C -1.022 173.701 174.700 0.039 0.000 1.036 794 T CA 1.390 63.506 62.100 0.026 0.000 1.147 794 T CB -1.057 67.808 68.868 -0.005 0.000 0.862 794 T HN 0.401 nan 8.240 nan 0.000 0.446 795 P HA 0.094 nan 4.420 nan 0.000 0.221 795 P C 1.236 178.558 177.300 0.037 0.000 1.150 795 P CA 0.752 63.897 63.100 0.075 0.000 0.800 795 P CB -0.108 31.691 31.700 0.165 0.000 0.787 796 I N -0.989 119.610 120.570 0.047 0.000 2.270 796 I HA -0.175 3.994 4.170 -0.002 0.000 0.239 796 I C 2.670 178.781 176.117 -0.009 0.000 1.080 796 I CA 1.175 62.475 61.300 0.001 0.000 1.383 796 I CB -0.674 37.340 38.000 0.024 0.000 1.097 796 I HN -0.085 nan 8.210 nan 0.000 0.420 797 Q N 1.173 120.983 119.800 0.017 0.000 2.124 797 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 797 Q C 2.154 178.150 176.000 -0.008 0.000 0.977 797 Q CA 1.896 57.702 55.803 0.005 0.000 0.850 797 Q CB -0.220 28.528 28.738 0.015 0.000 0.901 797 Q HN 0.558 nan 8.270 nan 0.000 0.429 798 G N -0.358 108.440 108.800 -0.004 0.000 2.402 798 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 798 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 798 G C 1.462 176.345 174.900 -0.029 0.000 1.162 798 G CA 0.810 45.904 45.100 -0.009 0.000 0.777 798 G HN 0.339 nan 8.290 nan 0.000 0.539 799 S N 0.879 116.552 115.700 -0.044 0.000 2.402 799 S HA 0.073 4.542 4.470 -0.002 0.000 0.229 799 S C 2.712 177.249 174.600 -0.105 0.000 1.021 799 S CA 0.978 59.132 58.200 -0.078 0.000 0.974 799 S CB -0.202 62.947 63.200 -0.085 0.000 0.800 799 S HN 0.559 nan 8.310 nan 0.000 0.484 800 A N 1.440 124.200 122.820 -0.099 0.000 1.930 800 A HA 0.183 4.502 4.320 -0.002 0.000 0.217 800 A C 2.302 179.833 177.584 -0.088 0.000 1.175 800 A CA 1.513 53.470 52.037 -0.133 0.000 0.627 800 A CB -0.872 18.065 19.000 -0.105 0.000 0.815 800 A HN 0.496 nan 8.150 nan 0.000 0.443 801 A N 0.155 122.956 122.820 -0.032 0.000 1.898 801 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 801 A C 1.767 179.350 177.584 -0.003 0.000 1.181 801 A CA 1.756 53.800 52.037 0.012 0.000 0.620 801 A CB -0.539 18.485 19.000 0.040 0.000 0.819 801 A HN 0.435 nan 8.150 nan 0.000 0.442 802 D N 0.267 120.651 120.400 -0.027 0.000 2.104 802 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 802 D C 1.868 178.140 176.300 -0.046 0.000 0.994 802 D CA 1.334 55.314 54.000 -0.033 0.000 0.830 802 D CB -0.396 40.370 40.800 -0.058 0.000 0.959 802 D HN 0.529 nan 8.370 nan 0.000 0.452 803 I N 0.667 121.184 120.570 -0.088 0.000 2.163 803 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 803 I C 2.570 178.671 176.117 -0.027 0.000 1.085 803 I CA 0.743 61.977 61.300 -0.109 0.000 1.347 803 I CB -0.138 37.714 38.000 -0.248 0.000 1.044 803 I HN -0.037 nan 8.210 nan 0.000 0.408 804 I N 0.702 121.274 120.570 0.003 0.000 2.394 804 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 804 I C 2.414 178.576 176.117 0.075 0.000 1.136 804 I CA 1.449 62.836 61.300 0.144 0.000 1.425 804 I CB -0.103 38.015 38.000 0.197 0.000 1.079 804 I HN 0.131 nan 8.210 nan 0.000 0.425 805 K N 0.511 120.929 120.400 0.030 0.000 2.097 805 K HA -0.229 4.090 4.320 -0.002 0.000 0.205 805 K C 2.153 178.756 176.600 0.005 0.000 1.050 805 K CA 1.358 57.650 56.287 0.008 0.000 0.938 805 K CB -0.107 32.396 32.500 0.006 0.000 0.718 805 K HN 0.238 nan 8.250 nan 0.000 0.442 806 K N 0.776 121.180 120.400 0.007 0.000 2.097 806 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 806 K C 2.045 178.654 176.600 0.016 0.000 1.050 806 K CA 0.996 57.285 56.287 0.004 0.000 0.938 806 K CB -0.013 32.483 32.500 -0.006 0.000 0.718 806 K HN 0.102 nan 8.250 nan 0.000 0.442 807 A N 1.149 123.997 122.820 0.047 0.000 1.902 807 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 807 A C 2.093 179.689 177.584 0.020 0.000 1.181 807 A CA 1.619 53.691 52.037 0.059 0.000 0.623 807 A CB -0.453 18.633 19.000 0.144 0.000 0.818 807 A HN 0.323 nan 8.150 nan 0.000 0.443 808 M N -0.719 118.888 119.600 0.012 0.000 2.086 808 M HA -0.121 4.358 4.480 -0.002 0.000 0.261 808 M C 2.097 178.384 176.300 -0.022 0.000 1.067 808 M CA 1.640 56.931 55.300 -0.015 0.000 1.116 808 M CB -0.540 32.040 32.600 -0.034 0.000 1.348 808 M HN 0.401 nan 8.290 nan 0.000 0.407 809 I N 0.142 120.701 120.570 -0.018 0.000 2.179 809 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 809 I C 1.844 177.948 176.117 -0.021 0.000 1.088 809 I CA 1.174 62.461 61.300 -0.021 0.000 1.357 809 I CB -0.610 37.379 38.000 -0.018 0.000 1.051 809 I HN 0.259 nan 8.210 nan 0.000 0.409 810 D N 0.667 121.057 120.400 -0.016 0.000 2.144 810 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 810 D C 2.003 178.284 176.300 -0.030 0.000 0.984 810 D CA 1.054 55.042 54.000 -0.020 0.000 0.834 810 D CB -0.286 40.507 40.800 -0.013 0.000 0.955 810 D HN 0.176 nan 8.370 nan 0.000 0.465 811 L N 1.073 122.276 121.223 -0.032 0.000 2.056 811 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 811 L C 1.691 178.532 176.870 -0.049 0.000 1.078 811 L CA 1.638 56.449 54.840 -0.049 0.000 0.749 811 L CB -0.819 41.210 42.059 -0.050 0.000 0.901 811 L HN -0.132 nan 8.230 nan 0.000 0.433 812 N N -0.459 118.219 118.700 -0.036 0.000 2.104 812 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 812 N C 1.787 177.277 175.510 -0.034 0.000 1.024 812 N CA 1.522 54.554 53.050 -0.030 0.000 0.853 812 N CB -0.226 38.247 38.487 -0.024 0.000 1.008 812 N HN 0.520 nan 8.380 nan 0.000 0.424 813 A N 0.506 123.305 122.820 -0.034 0.000 1.930 813 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 813 A C 2.139 179.698 177.584 -0.041 0.000 1.175 813 A CA 0.958 52.975 52.037 -0.035 0.000 0.627 813 A CB -0.276 18.706 19.000 -0.031 0.000 0.815 813 A HN 0.215 nan 8.150 nan 0.000 0.443 814 R N -0.502 119.969 120.500 -0.049 0.000 2.092 814 R HA 0.010 4.349 4.340 -0.002 0.000 0.231 814 R C 2.006 178.264 176.300 -0.070 0.000 1.119 814 R CA 1.157 57.222 56.100 -0.060 0.000 0.970 814 R CB -0.603 29.656 30.300 -0.068 0.000 0.864 814 R HN 0.525 nan 8.270 nan 0.000 0.440 815 L N 0.786 121.966 121.223 -0.073 0.000 2.131 815 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 815 L C 2.672 179.506 176.870 -0.060 0.000 1.092 815 L CA 1.348 56.140 54.840 -0.079 0.000 0.759 815 L CB -0.360 41.656 42.059 -0.071 0.000 0.903 815 L HN 0.162 nan 8.230 nan 0.000 0.435 816 K N 0.706 121.078 120.400 -0.046 0.000 2.031 816 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 816 K C 1.998 178.574 176.600 -0.040 0.000 1.049 816 K CA 1.433 57.698 56.287 -0.037 0.000 0.939 816 K CB 0.060 32.541 32.500 -0.031 0.000 0.717 816 K HN 0.446 nan 8.250 nan 0.000 0.438 817 E N 0.059 120.233 120.200 -0.043 0.000 2.204 817 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 817 E C 1.208 177.780 176.600 -0.047 0.000 0.989 817 E CA 0.790 57.165 56.400 -0.041 0.000 0.824 817 E CB -0.009 29.668 29.700 -0.040 0.000 0.756 817 E HN 0.288 nan 8.360 nan 0.000 0.477 818 E N 0.773 120.938 120.200 -0.058 0.000 2.478 818 E HA 0.026 4.375 4.350 -0.002 0.000 0.194 818 E C 0.009 176.569 176.600 -0.066 0.000 1.045 818 E CA 0.034 56.394 56.400 -0.067 0.000 0.868 818 E CB 0.081 29.729 29.700 -0.088 0.000 0.885 818 E HN 0.123 nan 8.360 nan 0.000 0.505 819 R N 0.132 120.598 120.500 -0.056 0.000 3.416 819 R HA -0.167 4.172 4.340 -0.002 0.000 0.263 819 R C -0.392 175.871 176.300 -0.062 0.000 1.053 819 R CA 0.276 56.347 56.100 -0.048 0.000 0.705 819 R CB -2.396 27.880 30.300 -0.040 0.000 1.124 819 R HN 0.144 nan 8.270 nan 0.000 0.444 820 L N 0.022 121.197 121.223 -0.080 0.000 2.375 820 L HA 0.139 4.478 4.340 -0.002 0.000 0.271 820 L C 1.740 178.556 176.870 -0.089 0.000 1.107 820 L CA -0.244 54.527 54.840 -0.115 0.000 0.806 820 L CB 1.029 42.993 42.059 -0.158 0.000 1.146 820 L HN 0.294 nan 8.230 nan 0.000 0.447 821 Q N 1.536 121.262 119.800 -0.124 0.000 2.389 821 Q HA 0.108 4.447 4.340 -0.002 0.000 0.204 821 Q C 0.586 176.557 176.000 -0.049 0.000 0.944 821 Q CA 0.012 55.785 55.803 -0.049 0.000 0.908 821 Q CB 0.306 29.002 28.738 -0.070 0.000 1.002 821 Q HN 0.768 nan 8.270 nan 0.000 0.493 822 A N 2.243 124.933 122.820 -0.216 0.000 2.531 822 A HA 0.072 4.391 4.320 -0.002 0.000 0.236 822 A C -0.164 177.395 177.584 -0.043 0.000 1.062 822 A CA 0.232 52.122 52.037 -0.245 0.000 0.760 822 A CB -0.066 18.744 19.000 -0.315 0.000 0.995 822 A HN 0.409 nan 8.150 nan 0.000 0.501 823 H N 0.152 119.216 119.070 -0.009 0.000 3.016 823 H HA 0.495 5.050 4.556 -0.002 0.000 0.362 823 H C -1.396 173.942 175.328 0.016 0.000 1.233 823 H CA -1.122 54.934 56.048 0.013 0.000 1.124 823 H CB 0.512 30.311 29.762 0.062 0.000 1.850 823 H HN 0.501 nan 8.280 nan 0.000 0.549 824 L N 1.847 123.156 121.223 0.144 0.000 2.456 824 L HA 0.010 4.349 4.340 -0.002 0.000 0.272 824 L C 1.055 178.014 176.870 0.148 0.000 1.189 824 L CA -0.071 54.815 54.840 0.076 0.000 0.846 824 L CB 0.542 42.623 42.059 0.037 0.000 1.111 824 L HN 0.566 nan 8.230 nan 0.000 0.475 825 L N 3.452 124.708 121.223 0.055 0.000 2.600 825 L HA 0.356 4.695 4.340 -0.002 0.000 0.213 825 L C -0.025 176.880 176.870 0.058 0.000 1.045 825 L CA 0.233 55.109 54.840 0.059 0.000 0.863 825 L CB 0.523 42.556 42.059 -0.043 0.000 1.189 825 L HN 0.436 nan 8.230 nan 0.000 0.484 826 L N -0.752 120.464 121.223 -0.012 0.000 2.568 826 L HA 0.444 4.783 4.340 -0.002 0.000 0.257 826 L C -1.239 175.623 176.870 -0.013 0.000 1.024 826 L CA -0.544 54.330 54.840 0.056 0.000 0.854 826 L CB 2.445 44.444 42.059 -0.099 0.000 1.460 826 L HN -0.109 nan 8.230 nan 0.000 0.409 827 Q N 1.265 121.074 119.800 0.015 0.000 2.323 827 Q HA 0.510 4.849 4.340 -0.002 0.000 0.271 827 Q C -1.890 174.105 176.000 -0.009 0.000 1.048 827 Q CA -0.437 55.341 55.803 -0.041 0.000 0.792 827 Q CB 2.779 31.427 28.738 -0.150 0.000 1.280 827 Q HN 0.505 nan 8.270 nan 0.000 0.441 828 V N 6.317 126.211 119.914 -0.033 0.000 2.454 828 V HA 0.225 4.344 4.120 -0.002 0.000 0.255 828 V C 0.182 176.180 176.094 -0.160 0.000 1.009 828 V CA -0.310 61.890 62.300 -0.166 0.000 1.149 828 V CB -0.185 31.656 31.823 0.030 0.000 1.418 828 V HN 0.931 nan 8.190 nan 0.000 0.567 829 H N 1.769 120.913 119.070 0.124 0.000 4.988 829 H HA -0.219 4.336 4.556 -0.002 0.000 0.062 829 H C 1.289 176.685 175.328 0.113 0.000 0.573 829 H CA 2.289 58.400 56.048 0.104 0.000 0.989 829 H CB -0.908 28.912 29.762 0.096 0.000 0.461 829 H HN 0.824 nan 8.280 nan 0.000 0.781 830 D N 1.600 122.150 120.400 0.249 0.000 2.540 830 D HA 0.154 4.793 4.640 -0.002 0.000 0.229 830 D C 0.328 176.778 176.300 0.251 0.000 1.250 830 D CA 0.475 54.639 54.000 0.273 0.000 0.817 830 D CB 0.495 41.435 40.800 0.233 0.000 1.060 830 D HN 0.741 nan 8.370 nan 0.000 0.508 831 E N 0.273 120.569 120.200 0.159 0.000 2.340 831 E HA 0.584 4.933 4.350 -0.002 0.000 0.273 831 E C -1.197 175.442 176.600 0.064 0.000 0.891 831 E CA -1.059 55.401 56.400 0.099 0.000 0.757 831 E CB 2.121 31.893 29.700 0.120 0.000 1.231 831 E HN -0.045 nan 8.360 nan 0.000 0.439 832 L N 2.493 123.738 121.223 0.037 0.000 2.341 832 L HA 0.533 4.872 4.340 -0.002 0.000 0.278 832 L C -0.935 175.956 176.870 0.035 0.000 1.005 832 L CA -1.175 53.678 54.840 0.022 0.000 0.818 832 L CB 1.409 43.475 42.059 0.011 0.000 1.259 832 L HN 0.557 nan 8.230 nan 0.000 0.418 833 I N 3.947 124.504 120.570 -0.021 0.000 2.406 833 I HA 0.492 4.661 4.170 -0.002 0.000 0.290 833 I C -0.483 175.602 176.117 -0.054 0.000 0.999 833 I CA -0.023 61.234 61.300 -0.072 0.000 1.124 833 I CB 1.721 39.524 38.000 -0.329 0.000 1.289 833 I HN 0.296 nan 8.210 nan 0.000 0.441 834 L N 5.530 126.766 121.223 0.021 0.000 2.283 834 L HA 0.730 5.069 4.340 -0.002 0.000 0.259 834 L C -0.323 176.532 176.870 -0.024 0.000 1.027 834 L CA -0.644 54.181 54.840 -0.025 0.000 0.828 834 L CB 1.685 43.725 42.059 -0.031 0.000 1.380 834 L HN 0.680 nan 8.230 nan 0.000 0.425 835 E N 0.417 120.541 120.200 -0.126 0.000 2.317 835 E HA 0.925 5.274 4.350 -0.002 0.000 0.270 835 E C -1.557 174.961 176.600 -0.136 0.000 0.885 835 E CA -1.073 55.319 56.400 -0.014 0.000 0.760 835 E CB 2.575 32.330 29.700 0.092 0.000 1.227 835 E HN 0.730 nan 8.360 nan 0.000 0.434 836 A N 2.453 125.152 122.820 -0.202 0.000 2.601 836 A HA 0.615 4.934 4.320 -0.002 0.000 0.291 836 A C -2.979 173.996 177.584 -1.014 0.000 1.075 836 A CA -1.439 50.124 52.037 -0.790 0.000 0.671 836 A CB 1.261 19.931 19.000 -0.550 0.000 1.277 836 A HN 0.512 nan 8.150 nan 0.000 0.417 837 P HA 0.117 nan 4.420 nan 0.000 0.267 837 P C 0.441 177.466 177.300 -0.460 0.000 1.200 837 P CA 0.027 62.513 63.100 -1.023 0.000 0.772 837 P CB 0.537 31.796 31.700 -0.736 0.000 0.855 838 K N 1.768 122.033 120.400 -0.226 0.000 2.211 838 K HA -0.200 4.119 4.320 -0.002 0.000 0.204 838 K C 0.879 177.375 176.600 -0.172 0.000 1.047 838 K CA 1.737 57.941 56.287 -0.139 0.000 0.935 838 K CB -0.435 32.051 32.500 -0.024 0.000 0.728 838 K HN 0.275 nan 8.250 nan 0.000 0.452 839 E N 1.257 121.353 120.200 -0.173 0.000 2.409 839 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 839 E C 1.047 177.529 176.600 -0.196 0.000 1.024 839 E CA 0.914 57.223 56.400 -0.152 0.000 0.861 839 E CB 0.145 29.772 29.700 -0.120 0.000 0.788 839 E HN 0.493 nan 8.360 nan 0.000 0.521 840 E N -0.458 119.579 120.200 -0.272 0.000 2.472 840 E HA 0.047 4.396 4.350 -0.002 0.000 0.196 840 E C 1.308 177.710 176.600 -0.329 0.000 1.033 840 E CA -0.146 56.078 56.400 -0.294 0.000 0.886 840 E CB 0.195 29.686 29.700 -0.350 0.000 0.944 840 E HN 0.196 nan 8.360 nan 0.000 0.492 841 M N 0.840 120.231 119.600 -0.348 0.000 2.082 841 M HA -0.207 4.272 4.480 -0.002 0.000 0.258 841 M C 1.850 177.956 176.300 -0.322 0.000 1.069 841 M CA 1.716 56.753 55.300 -0.437 0.000 1.102 841 M CB -0.885 31.305 32.600 -0.683 0.000 1.336 841 M HN 0.144 nan 8.290 nan 0.000 0.404 842 E N -0.566 119.504 120.200 -0.217 0.000 2.085 842 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 842 E C 2.241 178.747 176.600 -0.157 0.000 0.994 842 E CA 0.976 57.300 56.400 -0.125 0.000 0.801 842 E CB -0.167 29.487 29.700 -0.076 0.000 0.743 842 E HN 0.487 nan 8.360 nan 0.000 0.453 843 R N 0.385 120.768 120.500 -0.194 0.000 2.075 843 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 843 R C 2.507 178.637 176.300 -0.283 0.000 1.126 843 R CA 0.782 56.760 56.100 -0.204 0.000 0.963 843 R CB -0.261 29.923 30.300 -0.194 0.000 0.858 843 R HN 0.201 nan 8.270 nan 0.000 0.435 844 L N -0.229 120.752 121.223 -0.403 0.000 2.141 844 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 844 L C 2.514 179.019 176.870 -0.608 0.000 1.094 844 L CA 0.730 55.189 54.840 -0.635 0.000 0.763 844 L CB -0.395 41.045 42.059 -1.031 0.000 0.908 844 L HN 0.289 nan 8.230 nan 0.000 0.437 845 C N -0.245 118.832 119.300 -0.371 0.000 2.410 845 C HA -0.136 4.323 4.460 -0.002 0.000 0.281 845 C C 2.897 177.621 174.990 -0.444 0.000 1.318 845 C CA 0.888 59.682 59.018 -0.374 0.000 1.776 845 C CB -0.989 26.689 27.740 -0.103 0.000 1.942 845 C HN 0.448 nan 8.230 nan 0.000 0.508 846 R N -0.888 119.450 120.500 -0.270 0.000 2.123 846 R HA 0.094 4.433 4.340 -0.002 0.000 0.209 846 R C 2.020 178.210 176.300 -0.183 0.000 1.078 846 R CA 0.408 56.397 56.100 -0.185 0.000 1.028 846 R CB -0.412 29.817 30.300 -0.118 0.000 0.939 846 R HN 0.322 nan 8.270 nan 0.000 0.463 847 L N 0.815 121.907 121.223 -0.218 0.000 2.005 847 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 847 L C 1.988 178.745 176.870 -0.189 0.000 1.072 847 L CA 1.613 56.337 54.840 -0.194 0.000 0.744 847 L CB -0.340 41.591 42.059 -0.214 0.000 0.895 847 L HN -0.113 nan 8.230 nan 0.000 0.433 848 V N 0.474 120.236 119.914 -0.254 0.000 2.255 848 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 848 V C -0.058 175.976 176.094 -0.100 0.000 1.051 848 V CA 2.292 64.487 62.300 -0.175 0.000 1.018 848 V CB -1.971 29.750 31.823 -0.169 0.000 0.641 848 V HN 0.352 nan 8.190 nan 0.000 0.445 849 P HA -0.167 nan 4.420 nan 0.000 0.215 849 P C 1.649 178.922 177.300 -0.046 0.000 1.153 849 P CA 1.517 64.585 63.100 -0.052 0.000 0.853 849 P CB 0.075 31.761 31.700 -0.024 0.000 0.788 850 E N -0.189 119.976 120.200 -0.057 0.000 2.051 850 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 850 E C 1.852 178.434 176.600 -0.029 0.000 0.991 850 E CA 1.294 57.672 56.400 -0.037 0.000 0.799 850 E CB -1.261 28.410 29.700 -0.049 0.000 0.748 850 E HN -0.094 nan 8.360 nan 0.000 0.449 851 V N 0.585 120.471 119.914 -0.047 0.000 2.287 851 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 851 V C 2.491 178.583 176.094 -0.003 0.000 1.053 851 V CA 2.243 64.524 62.300 -0.032 0.000 1.027 851 V CB -0.506 31.286 31.823 -0.052 0.000 0.646 851 V HN 0.364 nan 8.190 nan 0.000 0.447 852 M N -0.764 118.822 119.600 -0.024 0.000 2.132 852 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 852 M C 2.174 178.561 176.300 0.145 0.000 1.065 852 M CA 1.793 57.094 55.300 0.002 0.000 1.122 852 M CB -0.467 31.969 32.600 -0.273 0.000 1.365 852 M HN 0.347 nan 8.290 nan 0.000 0.411 853 E N -0.158 120.088 120.200 0.078 0.000 2.204 853 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 853 E C 1.601 178.247 176.600 0.075 0.000 0.989 853 E CA 0.706 57.173 56.400 0.111 0.000 0.824 853 E CB 0.122 29.857 29.700 0.059 0.000 0.756 853 E HN 0.446 nan 8.360 nan 0.000 0.477 854 Q N -0.712 119.115 119.800 0.046 0.000 2.280 854 Q HA 0.216 4.555 4.340 -0.002 0.000 0.201 854 Q C 1.586 177.597 176.000 0.018 0.000 0.890 854 Q CA 0.238 56.054 55.803 0.022 0.000 0.947 854 Q CB 0.791 29.533 28.738 0.006 0.000 1.081 854 Q HN 0.187 nan 8.270 nan 0.000 0.502 855 A N 1.094 123.939 122.820 0.042 0.000 1.917 855 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 855 A C 1.302 178.880 177.584 -0.010 0.000 1.182 855 A CA 1.893 53.947 52.037 0.028 0.000 0.633 855 A CB -0.157 18.884 19.000 0.069 0.000 0.819 855 A HN 0.251 nan 8.150 nan 0.000 0.448 856 V N -5.440 114.455 119.914 -0.032 0.000 3.159 856 V HA 0.698 4.817 4.120 -0.002 0.000 0.308 856 V C -0.691 175.359 176.094 -0.072 0.000 1.190 856 V CA -0.551 61.710 62.300 -0.065 0.000 1.037 856 V CB 1.642 33.396 31.823 -0.115 0.000 1.060 856 V HN 0.023 nan 8.190 nan 0.000 0.437 857 T N 4.047 118.557 114.554 -0.073 0.000 2.756 857 T HA 0.709 5.058 4.350 -0.002 0.000 0.290 857 T C -0.224 174.418 174.700 -0.096 0.000 0.985 857 T CA -0.173 61.894 62.100 -0.056 0.000 0.955 857 T CB 0.574 69.433 68.868 -0.015 0.000 0.930 857 T HN 0.621 nan 8.240 nan 0.000 0.451 858 L N 2.307 123.460 121.223 -0.117 0.000 2.347 858 L HA 0.561 4.900 4.340 -0.002 0.000 0.268 858 L C 1.701 178.643 176.870 0.120 0.000 1.019 858 L CA -1.167 53.580 54.840 -0.156 0.000 0.806 858 L CB 1.088 42.967 42.059 -0.299 0.000 1.339 858 L HN 0.513 nan 8.230 nan 0.000 0.463 859 R N -0.229 120.500 120.500 0.382 0.000 2.276 859 R HA 0.041 4.380 4.340 -0.002 0.000 0.203 859 R C -0.130 176.241 176.300 0.117 0.000 1.017 859 R CA 0.325 56.541 56.100 0.193 0.000 1.010 859 R CB -0.023 30.350 30.300 0.122 0.000 0.900 859 R HN 0.508 nan 8.270 nan 0.000 0.469 860 V N -2.532 117.440 119.914 0.096 0.000 3.001 860 V HA 0.600 4.719 4.120 -0.002 0.000 0.314 860 V C -2.797 173.304 176.094 0.011 0.000 1.099 860 V CA -3.224 59.114 62.300 0.064 0.000 0.989 860 V CB 2.145 34.009 31.823 0.068 0.000 1.040 860 V HN -0.202 nan 8.190 nan 0.000 0.434 861 P HA 0.470 nan 4.420 nan 0.000 0.277 861 P C -0.900 176.382 177.300 -0.032 0.000 1.240 861 P CA -0.326 62.779 63.100 0.008 0.000 0.798 861 P CB 0.558 32.281 31.700 0.039 0.000 0.979 862 L N 2.184 123.403 121.223 -0.007 0.000 2.289 862 L HA 0.430 4.769 4.340 -0.002 0.000 0.285 862 L C 0.633 177.552 176.870 0.082 0.000 1.049 862 L CA -0.500 54.352 54.840 0.019 0.000 0.804 862 L CB 0.996 43.097 42.059 0.071 0.000 1.195 862 L HN 0.296 nan 8.230 nan 0.000 0.428 863 K N 2.756 123.214 120.400 0.095 0.000 2.244 863 K HA 0.651 4.970 4.320 -0.002 0.000 0.260 863 K C -1.542 175.125 176.600 0.112 0.000 0.951 863 K CA -0.570 55.772 56.287 0.092 0.000 0.826 863 K CB 2.021 34.563 32.500 0.070 0.000 1.108 863 K HN 0.322 nan 8.250 nan 0.000 0.433 864 V N 3.841 123.791 119.914 0.060 0.000 2.531 864 V HA 0.286 4.405 4.120 -0.002 0.000 0.301 864 V C -0.741 175.370 176.094 0.029 0.000 1.034 864 V CA -0.968 61.332 62.300 -0.000 0.000 0.865 864 V CB 1.832 33.608 31.823 -0.077 0.000 0.995 864 V HN 0.822 nan 8.190 nan 0.000 0.424 865 D N 3.071 123.460 120.400 -0.020 0.000 2.228 865 D HA 0.633 5.272 4.640 -0.002 0.000 0.247 865 D C -1.052 175.143 176.300 -0.175 0.000 0.995 865 D CA 0.075 53.986 54.000 -0.148 0.000 0.903 865 D CB 2.462 43.190 40.800 -0.119 0.000 1.205 865 D HN 0.607 nan 8.370 nan 0.000 0.459 866 Y N -1.887 118.124 120.300 -0.483 0.000 2.571 866 Y HA 0.596 5.145 4.550 -0.002 0.000 0.341 866 Y C -1.046 174.301 175.900 -0.922 0.000 1.076 866 Y CA -0.899 56.856 58.100 -0.575 0.000 1.029 866 Y CB 1.570 39.805 38.460 -0.374 0.000 1.308 866 Y HN 0.292 nan 8.280 nan 0.000 0.461 867 H N 1.210 120.116 119.070 -0.273 0.000 3.017 867 H HA 0.481 5.036 4.556 -0.002 0.000 0.346 867 H C -1.778 173.433 175.328 -0.195 0.000 1.286 867 H CA -0.884 55.023 56.048 -0.235 0.000 1.120 867 H CB 2.765 32.394 29.762 -0.222 0.000 1.860 867 H HN 0.886 nan 8.280 nan 0.000 0.542 868 Y N -1.387 118.914 120.300 0.002 0.000 2.581 868 Y HA 0.714 5.263 4.550 -0.002 0.000 0.337 868 Y C -0.519 175.432 175.900 0.084 0.000 1.108 868 Y CA -0.755 57.368 58.100 0.039 0.000 1.033 868 Y CB 1.678 40.223 38.460 0.142 0.000 1.318 868 Y HN 0.942 nan 8.280 nan 0.000 0.459 869 G N -0.052 108.926 108.800 0.297 0.000 2.488 869 G HA2 0.381 4.340 3.960 -0.002 0.000 0.301 869 G HA3 0.381 4.340 3.960 -0.002 0.000 0.301 869 G C -0.340 174.698 174.900 0.231 0.000 1.339 869 G CA -0.520 44.701 45.100 0.202 0.000 0.803 869 G HN 1.204 nan 8.290 nan 0.000 0.482 870 S N -1.593 114.220 115.700 0.188 0.000 2.515 870 S HA 0.260 4.728 4.470 -0.002 0.000 0.231 870 S C 1.092 175.807 174.600 0.192 0.000 0.987 870 S CA 1.562 59.870 58.200 0.179 0.000 0.936 870 S CB -0.439 62.847 63.200 0.143 0.000 0.766 870 S HN 1.805 nan 8.310 nan 0.000 0.528 871 T N -4.741 109.947 114.554 0.223 0.000 2.843 871 T HA 0.380 4.729 4.350 -0.002 0.000 0.302 871 T C -0.195 174.721 174.700 0.361 0.000 1.232 871 T CA -0.732 61.536 62.100 0.279 0.000 1.009 871 T CB 0.439 69.470 68.868 0.272 0.000 1.254 871 T HN 0.129 nan 8.240 nan 0.000 0.504 872 W N 0.682 122.094 121.300 0.188 0.000 2.342 872 W HA -0.098 4.561 4.660 -0.002 0.000 0.297 872 W C 1.838 178.426 176.519 0.115 0.000 1.213 872 W CA 1.069 58.495 57.345 0.135 0.000 1.251 872 W CB -1.075 28.461 29.460 0.127 0.000 1.136 872 W HN 0.900 nan 8.180 nan 0.000 0.526 873 Y N 1.512 121.909 120.300 0.160 0.000 2.165 873 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 873 Y C 1.840 177.735 175.900 -0.008 0.000 1.155 873 Y CA 2.752 60.842 58.100 -0.018 0.000 1.164 873 Y CB -0.697 37.764 38.460 0.000 0.000 0.978 873 Y HN -0.064 nan 8.280 nan 0.000 0.513 874 D N 0.191 120.643 120.400 0.088 0.000 2.317 874 D HA 0.045 4.684 4.640 -0.002 0.000 0.211 874 D C 1.059 177.321 176.300 -0.065 0.000 0.966 874 D CA 0.868 54.848 54.000 -0.033 0.000 0.876 874 D CB -0.180 40.676 40.800 0.094 0.000 0.927 874 D HN 0.357 nan 8.370 nan 0.000 0.519 875 A N 1.215 124.062 122.820 0.044 0.000 3.004 875 A HA 0.145 4.464 4.320 -0.002 0.000 0.252 875 A C 0.438 177.989 177.584 -0.054 0.000 1.802 875 A CA 0.096 52.176 52.037 0.072 0.000 1.424 875 A CB -1.030 18.102 19.000 0.221 0.000 1.005 875 A HN 0.254 nan 8.150 nan 0.000 0.631 876 K N 0.000 120.248 120.400 -0.254 0.000 2.780 876 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 876 K CA 0.000 55.932 56.287 -0.592 0.000 0.838 876 K CB 0.000 32.197 32.500 -0.505 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543