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 1u47_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.587 177.584 0.005 0.000 1.274 297 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 297 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A N 0.591 123.415 122.820 0.008 0.000 2.583 298 A HA 0.393 4.712 4.320 -0.003 0.000 0.231 298 A C 0.463 178.072 177.584 0.042 0.000 1.065 298 A CA 1.186 53.240 52.037 0.028 0.000 0.760 298 A CB -0.227 18.782 19.000 0.015 0.000 1.001 298 A HN 1.159 nan 8.150 nan 0.000 0.509 299 M N 2.529 122.186 119.600 0.095 0.000 2.209 299 M HA 0.534 5.013 4.480 -0.003 0.000 0.355 299 M C 0.264 176.662 176.300 0.164 0.000 1.171 299 M CA -0.338 55.033 55.300 0.119 0.000 1.069 299 M CB 0.915 33.599 32.600 0.139 0.000 1.622 299 M HN 0.872 nan 8.290 nan 0.000 0.459 300 A N 5.228 128.088 122.820 0.067 0.000 2.425 300 A HA 0.621 4.939 4.320 -0.003 0.000 0.249 300 A C -0.832 176.801 177.584 0.082 0.000 1.084 300 A CA -0.156 51.867 52.037 -0.023 0.000 0.781 300 A CB -0.194 18.771 19.000 -0.059 0.000 1.019 300 A HN 0.916 nan 8.150 nan 0.000 0.490 301 F N -1.404 118.486 119.950 -0.099 0.000 2.770 301 F HA 0.597 5.121 4.527 -0.005 0.000 0.313 301 F C -0.650 175.085 175.800 -0.108 0.000 1.154 301 F CA -0.817 57.099 58.000 -0.141 0.000 0.923 301 F CB 0.829 39.776 39.000 -0.089 0.000 1.301 301 F HN 0.310 nan 8.300 nan 0.000 0.449 302 T N 3.004 117.613 114.554 0.091 0.000 2.744 302 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 302 T C -0.518 174.397 174.700 0.358 0.000 0.957 302 T CA -0.322 61.837 62.100 0.097 0.000 1.002 302 T CB 1.052 69.983 68.868 0.105 0.000 0.919 302 T HN 0.757 nan 8.240 nan 0.000 0.468 303 L N 4.065 125.443 121.223 0.259 0.000 2.389 303 L HA 0.546 4.884 4.340 -0.003 0.000 0.265 303 L C 0.594 177.615 176.870 0.252 0.000 1.167 303 L CA -0.569 54.506 54.840 0.390 0.000 1.045 303 L CB -0.368 41.863 42.059 0.286 0.000 1.351 303 L HN 0.724 nan 8.230 nan 0.000 0.419 304 A N 2.486 125.454 122.820 0.247 0.000 2.407 304 A HA 0.168 4.486 4.320 -0.003 0.000 0.248 304 A C 0.529 178.157 177.584 0.074 0.000 1.082 304 A CA -0.317 51.801 52.037 0.134 0.000 0.785 304 A CB 0.262 19.326 19.000 0.108 0.000 1.020 304 A HN 0.730 nan 8.150 nan 0.000 0.489 305 D N 0.089 120.511 120.400 0.037 0.000 2.366 305 D HA 0.086 4.724 4.640 -0.003 0.000 0.205 305 D C 0.652 176.936 176.300 -0.027 0.000 1.022 305 D CA 0.664 54.672 54.000 0.012 0.000 0.868 305 D CB 0.304 41.114 40.800 0.017 0.000 0.953 305 D HN 0.749 nan 8.370 nan 0.000 0.514 306 R N -0.732 119.743 120.500 -0.042 0.000 2.739 306 R HA 0.531 4.869 4.340 -0.003 0.000 0.271 306 R C -1.178 175.058 176.300 -0.107 0.000 1.010 306 R CA -0.793 55.264 56.100 -0.071 0.000 0.897 306 R CB 1.222 31.493 30.300 -0.049 0.000 1.236 306 R HN -0.310 nan 8.270 nan 0.000 0.466 307 V N 1.747 121.581 119.914 -0.133 0.000 2.614 307 V HA 0.321 4.439 4.120 -0.003 0.000 0.291 307 V C 0.458 176.464 176.094 -0.147 0.000 1.049 307 V CA 0.066 62.265 62.300 -0.169 0.000 1.038 307 V CB 1.067 32.810 31.823 -0.133 0.000 0.980 307 V HN 0.974 nan 8.190 nan 0.000 0.481 308 T N 0.368 114.795 114.554 -0.212 0.000 2.930 308 T HA 0.424 4.772 4.350 -0.003 0.000 0.290 308 T C 0.733 175.292 174.700 -0.236 0.000 1.052 308 T CA -0.720 61.264 62.100 -0.193 0.000 1.017 308 T CB 2.055 70.812 68.868 -0.184 0.000 1.137 308 T HN 0.490 nan 8.240 nan 0.000 0.511 309 E N 0.953 121.044 120.200 -0.181 0.000 2.070 309 E HA -0.197 4.151 4.350 -0.003 0.000 0.197 309 E C 1.909 178.372 176.600 -0.229 0.000 1.004 309 E CA 2.020 58.315 56.400 -0.175 0.000 0.805 309 E CB -0.167 29.459 29.700 -0.123 0.000 0.744 309 E HN 0.964 nan 8.360 nan 0.000 0.451 310 E N -0.255 119.778 120.200 -0.279 0.000 2.463 310 E HA -0.130 4.219 4.350 -0.003 0.000 0.201 310 E C 1.708 178.149 176.600 -0.266 0.000 1.045 310 E CA 0.652 56.871 56.400 -0.301 0.000 0.872 310 E CB -0.266 29.193 29.700 -0.402 0.000 0.797 310 E HN 0.258 nan 8.360 nan 0.000 0.538 311 M N 0.493 119.772 119.600 -0.535 0.000 2.556 311 M HA 0.144 4.623 4.480 -0.003 0.000 0.245 311 M C 0.772 176.628 176.300 -0.740 0.000 1.128 311 M CA 0.493 55.345 55.300 -0.747 0.000 1.069 311 M CB 0.403 32.515 32.600 -0.813 0.000 1.469 311 M HN 0.119 nan 8.290 nan 0.000 0.494 312 L N 0.087 120.952 121.223 -0.596 0.000 3.094 312 L HA 0.456 4.794 4.340 -0.003 0.000 0.254 312 L C 0.709 177.446 176.870 -0.221 0.000 1.298 312 L CA -0.790 53.548 54.840 -0.837 0.000 1.050 312 L CB -0.418 41.341 42.059 -0.501 0.000 1.420 312 L HN 0.026 nan 8.230 nan 0.000 0.548 313 A N 0.559 123.357 122.820 -0.037 0.000 2.429 313 A HA 0.086 4.404 4.320 -0.003 0.000 0.242 313 A C 0.880 178.680 177.584 0.359 0.000 1.088 313 A CA 0.171 52.316 52.037 0.180 0.000 0.784 313 A CB 0.182 19.264 19.000 0.138 0.000 1.038 313 A HN 0.545 nan 8.150 nan 0.000 0.501 314 D N -1.115 119.446 120.400 0.268 0.000 2.324 314 D HA 0.206 4.844 4.640 -0.003 0.000 0.235 314 D C 0.058 176.488 176.300 0.217 0.000 1.095 314 D CA 0.327 54.473 54.000 0.243 0.000 0.871 314 D CB -0.007 40.880 40.800 0.145 0.000 0.906 314 D HN 0.316 nan 8.370 nan 0.000 0.522 315 K N 0.132 120.699 120.400 0.278 0.000 2.588 315 K HA 0.701 5.019 4.320 -0.003 0.000 0.250 315 K C -1.902 174.951 176.600 0.422 0.000 0.972 315 K CA -0.487 55.982 56.287 0.304 0.000 0.821 315 K CB 1.806 34.467 32.500 0.268 0.000 1.249 315 K HN 0.042 nan 8.250 nan 0.000 0.442 316 A N 2.088 125.187 122.820 0.465 0.000 2.608 316 A HA 0.810 5.129 4.320 -0.003 0.000 0.292 316 A C -1.571 176.274 177.584 0.435 0.000 1.066 316 A CA -0.457 51.830 52.037 0.416 0.000 0.676 316 A CB 1.202 20.425 19.000 0.372 0.000 1.277 316 A HN 0.869 nan 8.150 nan 0.000 0.413 317 A N 0.377 123.420 122.820 0.371 0.000 2.301 317 A HA 0.688 5.006 4.320 -0.003 0.000 0.298 317 A C -0.689 177.041 177.584 0.244 0.000 1.185 317 A CA -0.253 51.989 52.037 0.342 0.000 0.830 317 A CB 0.425 19.638 19.000 0.355 0.000 1.112 317 A HN 1.951 nan 8.150 nan 0.000 0.508 318 L N 3.248 124.608 121.223 0.229 0.000 2.386 318 L HA 0.759 5.097 4.340 -0.003 0.000 0.271 318 L C -1.196 175.769 176.870 0.159 0.000 0.993 318 L CA -0.352 54.623 54.840 0.225 0.000 0.819 318 L CB 2.291 44.507 42.059 0.262 0.000 1.294 318 L HN 0.395 nan 8.230 nan 0.000 0.414 319 V N 5.406 125.404 119.914 0.141 0.000 2.483 319 V HA 0.510 4.628 4.120 -0.003 0.000 0.297 319 V C -0.804 175.349 176.094 0.098 0.000 1.027 319 V CA -0.558 61.802 62.300 0.100 0.000 0.855 319 V CB 1.934 33.795 31.823 0.063 0.000 0.995 319 V HN 0.512 nan 8.190 nan 0.000 0.424 320 V N 4.023 123.987 119.914 0.084 0.000 2.289 320 V HA 0.337 4.455 4.120 -0.003 0.000 0.272 320 V C 0.001 176.125 176.094 0.051 0.000 1.026 320 V CA -0.642 61.700 62.300 0.070 0.000 0.807 320 V CB 1.332 33.196 31.823 0.068 0.000 1.044 320 V HN 0.924 nan 8.190 nan 0.000 0.443 321 E N 3.406 123.642 120.200 0.059 0.000 2.299 321 E HA 0.349 4.697 4.350 -0.003 0.000 0.272 321 E C -0.779 175.839 176.600 0.029 0.000 1.043 321 E CA 0.162 56.600 56.400 0.063 0.000 0.895 321 E CB 1.138 30.907 29.700 0.116 0.000 1.011 321 E HN 0.418 nan 8.360 nan 0.000 0.432 322 V N 6.465 126.386 119.914 0.012 0.000 2.349 322 V HA 0.101 4.219 4.120 -0.003 0.000 0.284 322 V C 0.811 176.878 176.094 -0.046 0.000 1.014 322 V CA -0.547 61.749 62.300 -0.006 0.000 0.826 322 V CB 1.442 33.279 31.823 0.024 0.000 1.009 322 V HN 0.692 nan 8.190 nan 0.000 0.431 323 V N 2.357 122.191 119.914 -0.133 0.000 2.488 323 V HA 0.016 4.134 4.120 -0.003 0.000 0.246 323 V C 1.263 177.268 176.094 -0.148 0.000 1.046 323 V CA 0.940 63.080 62.300 -0.267 0.000 1.053 323 V CB -0.206 31.337 31.823 -0.467 0.000 0.679 323 V HN 0.798 nan 8.190 nan 0.000 0.458 324 E N 0.832 120.980 120.200 -0.087 0.000 2.465 324 E HA -0.051 4.298 4.350 -0.003 0.000 0.260 324 E C 1.167 177.753 176.600 -0.023 0.000 0.980 324 E CA 0.263 56.630 56.400 -0.055 0.000 0.927 324 E CB 0.695 30.364 29.700 -0.051 0.000 0.934 324 E HN 0.509 nan 8.360 nan 0.000 0.459 325 E N 1.869 122.054 120.200 -0.025 0.000 2.085 325 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 325 E C 0.677 177.243 176.600 -0.058 0.000 0.994 325 E CA 0.683 57.078 56.400 -0.008 0.000 0.801 325 E CB 0.136 29.831 29.700 -0.009 0.000 0.743 325 E HN 0.273 nan 8.360 nan 0.000 0.453 326 N N 0.487 119.126 118.700 -0.102 0.000 2.437 326 N HA -0.039 4.699 4.740 -0.003 0.000 0.243 326 N C -0.131 175.261 175.510 -0.197 0.000 1.041 326 N CA -0.076 52.847 53.050 -0.212 0.000 0.940 326 N CB 0.456 38.867 38.487 -0.128 0.000 1.133 326 N HN 0.095 nan 8.380 nan 0.000 0.506 327 Y N 1.370 121.595 120.300 -0.125 0.000 2.529 327 Y HA 0.248 4.796 4.550 -0.003 0.000 0.290 327 Y C 0.319 176.074 175.900 -0.243 0.000 1.177 327 Y CA -0.432 57.570 58.100 -0.164 0.000 1.305 327 Y CB -0.859 37.520 38.460 -0.134 0.000 1.047 327 Y HN 0.373 nan 8.280 nan 0.000 0.522 328 H N 2.736 121.745 119.070 -0.101 0.000 2.975 328 H HA 0.023 4.578 4.556 -0.003 0.000 0.303 328 H C 0.288 175.075 175.328 -0.903 0.000 1.023 328 H CA 0.897 56.723 56.048 -0.370 0.000 1.473 328 H CB 0.470 30.073 29.762 -0.266 0.000 1.498 328 H HN 0.342 nan 8.280 nan 0.000 0.549 329 D N 0.919 120.489 120.400 -1.384 0.000 2.837 329 D HA -0.177 4.461 4.640 -0.003 0.000 0.230 329 D C -0.212 175.871 176.300 -0.362 0.000 1.152 329 D CA 0.873 54.327 54.000 -0.910 0.000 0.736 329 D CB -0.713 39.391 40.800 -1.160 0.000 1.084 329 D HN 0.750 nan 8.370 nan 0.000 0.429 330 A N -0.178 122.511 122.820 -0.218 0.000 2.264 330 A HA 0.721 5.039 4.320 -0.003 0.000 0.304 330 A C -2.190 175.368 177.584 -0.043 0.000 1.100 330 A CA -1.051 50.924 52.037 -0.104 0.000 0.839 330 A CB 0.748 19.715 19.000 -0.056 0.000 1.121 330 A HN 0.098 nan 8.150 nan 0.000 0.496 331 P HA 0.382 nan 4.420 nan 0.000 0.275 331 P C -0.974 176.326 177.300 -0.001 0.000 1.228 331 P CA 0.051 63.144 63.100 -0.012 0.000 0.786 331 P CB 0.503 32.194 31.700 -0.015 0.000 0.927 332 I N 2.450 123.026 120.570 0.010 0.000 2.307 332 I HA 0.069 4.237 4.170 -0.003 0.000 0.289 332 I C 1.404 177.531 176.117 0.017 0.000 1.021 332 I CA -0.538 60.771 61.300 0.015 0.000 1.224 332 I CB 1.544 39.557 38.000 0.021 0.000 1.376 332 I HN 0.192 nan 8.210 nan 0.000 0.470 333 V N 3.003 122.935 119.914 0.030 0.000 3.406 333 V HA 0.506 4.624 4.120 -0.003 0.000 0.263 333 V C 0.696 176.852 176.094 0.103 0.000 1.172 333 V CA 0.641 62.978 62.300 0.062 0.000 1.140 333 V CB -0.440 31.424 31.823 0.069 0.000 0.784 333 V HN 0.826 nan 8.190 nan 0.000 0.467 334 G N -0.620 108.219 108.800 0.066 0.000 2.387 334 G HA2 0.589 4.547 3.960 -0.003 0.000 0.294 334 G HA3 0.589 4.547 3.960 -0.003 0.000 0.294 334 G C -1.782 173.067 174.900 -0.085 0.000 1.509 334 G CA -0.707 44.399 45.100 0.009 0.000 0.806 334 G HN 0.190 nan 8.290 nan 0.000 0.546 335 I N 0.303 120.672 120.570 -0.335 0.000 2.582 335 I HA 0.710 4.878 4.170 -0.003 0.000 0.292 335 I C 0.060 176.046 176.117 -0.218 0.000 1.066 335 I CA -0.990 60.187 61.300 -0.206 0.000 1.053 335 I CB 2.352 40.218 38.000 -0.223 0.000 1.241 335 I HN 0.847 nan 8.210 nan 0.000 0.421 336 A N 5.502 128.317 122.820 -0.008 0.000 2.393 336 A HA 0.893 5.211 4.320 -0.003 0.000 0.306 336 A C -1.396 176.248 177.584 0.100 0.000 1.050 336 A CA -0.531 51.535 52.037 0.049 0.000 0.724 336 A CB 1.840 20.878 19.000 0.063 0.000 1.248 336 A HN 0.389 nan 8.150 nan 0.000 0.424 337 V N 1.971 121.963 119.914 0.129 0.000 2.638 337 V HA 0.613 4.731 4.120 -0.003 0.000 0.306 337 V C -0.779 175.394 176.094 0.132 0.000 1.052 337 V CA -0.528 61.864 62.300 0.153 0.000 0.885 337 V CB 1.865 33.757 31.823 0.114 0.000 0.999 337 V HN 0.734 nan 8.190 nan 0.000 0.424 338 V N 5.081 124.988 119.914 -0.011 0.000 2.577 338 V HA 0.666 4.784 4.120 -0.003 0.000 0.303 338 V C -0.529 175.191 176.094 -0.623 0.000 1.042 338 V CA -0.476 61.666 62.300 -0.262 0.000 0.872 338 V CB 1.905 33.538 31.823 -0.317 0.000 0.998 338 V HN 1.143 nan 8.190 nan 0.000 0.423 339 N N 2.192 120.501 118.700 -0.651 0.000 3.316 339 N HA 0.278 5.016 4.740 -0.003 0.000 0.300 339 N C 0.737 175.895 175.510 -0.586 0.000 1.567 339 N CA -0.390 52.166 53.050 -0.824 0.000 0.821 339 N CB 0.552 38.894 38.487 -0.241 0.000 1.748 339 N HN 0.512 nan 8.380 nan 0.000 0.603 340 E N -1.265 118.754 120.200 -0.301 0.000 2.209 340 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 340 E C 0.239 176.728 176.600 -0.185 0.000 0.993 340 E CA 1.308 57.618 56.400 -0.151 0.000 0.819 340 E CB -0.528 29.075 29.700 -0.162 0.000 0.745 340 E HN 0.540 nan 8.360 nan 0.000 0.477 341 H N 0.588 119.690 119.070 0.053 0.000 2.551 341 H HA 0.337 4.890 4.556 -0.004 0.000 0.266 341 H C 1.216 176.569 175.328 0.042 0.000 0.964 341 H CA 0.879 56.986 56.048 0.100 0.000 1.180 341 H CB 1.001 30.872 29.762 0.182 0.000 1.408 341 H HN 0.388 nan 8.280 nan 0.000 0.563 342 G N 0.410 109.203 108.800 -0.011 0.000 2.302 342 G HA2 0.025 3.983 3.960 -0.003 0.000 0.276 342 G HA3 0.025 3.983 3.960 -0.003 0.000 0.276 342 G C -1.358 173.249 174.900 -0.490 0.000 1.316 342 G CA -1.160 43.769 45.100 -0.286 0.000 0.988 342 G HN 0.146 nan 8.290 nan 0.000 0.479 343 R N -0.550 119.545 120.500 -0.676 0.000 2.494 343 R HA 0.710 5.048 4.340 -0.003 0.000 0.305 343 R C -1.408 174.500 176.300 -0.653 0.000 0.959 343 R CA -0.461 55.365 56.100 -0.457 0.000 0.864 343 R CB 1.500 31.707 30.300 -0.154 0.000 1.159 343 R HN 0.316 nan 8.270 nan 0.000 0.446 344 F N 1.698 121.677 119.950 0.048 0.000 2.588 344 F HA 0.495 5.023 4.527 0.002 0.000 0.314 344 F C -0.609 175.246 175.800 0.092 0.000 1.069 344 F CA -1.119 56.936 58.000 0.092 0.000 0.931 344 F CB 1.603 40.605 39.000 0.002 0.000 1.260 344 F HN 0.346 nan 8.300 nan 0.000 0.465 345 F N 3.430 123.493 119.950 0.188 0.000 2.529 345 F HA 0.804 5.329 4.527 -0.003 0.000 0.320 345 F C -1.861 173.967 175.800 0.047 0.000 1.118 345 F CA -0.876 57.148 58.000 0.040 0.000 0.915 345 F CB 1.092 40.077 39.000 -0.026 0.000 1.161 345 F HN 0.319 nan 8.300 nan 0.000 0.445 346 L N 6.199 126.926 121.223 -0.827 0.000 2.386 346 L HA 0.571 4.909 4.340 -0.003 0.000 0.271 346 L C -0.371 175.991 176.870 -0.846 0.000 0.993 346 L CA -1.078 53.374 54.840 -0.647 0.000 0.819 346 L CB 2.246 43.978 42.059 -0.545 0.000 1.294 346 L HN 0.576 nan 8.230 nan 0.000 0.414 347 R N 2.644 122.871 120.500 -0.455 0.000 2.491 347 R HA 0.145 4.483 4.340 -0.003 0.000 0.283 347 R C -1.715 174.433 176.300 -0.254 0.000 1.072 347 R CA -1.540 54.398 56.100 -0.269 0.000 1.048 347 R CB 0.673 30.933 30.300 -0.066 0.000 0.983 347 R HN 0.323 nan 8.270 nan 0.000 0.450 348 P HA -0.262 nan 4.420 nan 0.000 0.215 348 P C 1.069 178.313 177.300 -0.093 0.000 1.157 348 P CA 1.270 64.292 63.100 -0.131 0.000 0.874 348 P CB 0.126 31.790 31.700 -0.059 0.000 0.790 349 E N -0.694 119.470 120.200 -0.059 0.000 2.209 349 E HA -0.156 4.192 4.350 -0.003 0.000 0.196 349 E C 1.357 177.924 176.600 -0.055 0.000 0.993 349 E CA 1.742 58.120 56.400 -0.036 0.000 0.819 349 E CB -1.675 28.015 29.700 -0.017 0.000 0.745 349 E HN 0.200 nan 8.360 nan 0.000 0.477 350 T N 1.334 115.831 114.554 -0.094 0.000 2.781 350 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 350 T C 2.072 176.676 174.700 -0.161 0.000 1.039 350 T CA 1.610 63.643 62.100 -0.112 0.000 1.147 350 T CB -0.394 68.396 68.868 -0.130 0.000 0.865 350 T HN 0.404 nan 8.240 nan 0.000 0.423 351 A N 1.529 124.174 122.820 -0.291 0.000 1.883 351 A HA 0.019 4.337 4.320 -0.003 0.000 0.217 351 A C 2.207 179.699 177.584 -0.154 0.000 1.186 351 A CA 1.266 53.004 52.037 -0.498 0.000 0.624 351 A CB -0.998 17.387 19.000 -1.024 0.000 0.822 351 A HN 0.481 nan 8.150 nan 0.000 0.444 352 L N -1.129 120.066 121.223 -0.047 0.000 2.549 352 L HA -0.067 4.271 4.340 -0.003 0.000 0.229 352 L C 2.433 179.347 176.870 0.074 0.000 1.158 352 L CA 0.659 55.554 54.840 0.092 0.000 0.842 352 L CB -0.336 41.762 42.059 0.065 0.000 0.952 352 L HN 0.476 nan 8.230 nan 0.000 0.452 353 A N -1.886 120.952 122.820 0.031 0.000 2.303 353 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 353 A C 0.693 178.299 177.584 0.037 0.000 1.205 353 A CA -0.176 51.879 52.037 0.029 0.000 0.875 353 A CB 0.016 19.020 19.000 0.007 0.000 0.910 353 A HN 0.206 nan 8.150 nan 0.000 0.501 354 D N 0.511 120.943 120.400 0.053 0.000 2.316 354 D HA 0.221 4.859 4.640 -0.003 0.000 0.245 354 D C -1.837 174.529 176.300 0.109 0.000 1.171 354 D CA -1.647 52.392 54.000 0.065 0.000 0.856 354 D CB 1.445 42.274 40.800 0.049 0.000 1.090 354 D HN -0.035 nan 8.370 nan 0.000 0.476 355 P HA -0.201 nan 4.420 nan 0.000 0.216 355 P C 1.369 178.716 177.300 0.079 0.000 1.154 355 P CA 1.273 64.411 63.100 0.064 0.000 0.865 355 P CB 0.341 32.064 31.700 0.039 0.000 0.789 356 Q N -1.582 118.268 119.800 0.084 0.000 2.020 356 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 356 Q C 2.186 178.272 176.000 0.144 0.000 0.982 356 Q CA 1.432 57.288 55.803 0.087 0.000 0.838 356 Q CB -1.495 27.275 28.738 0.054 0.000 0.899 356 Q HN 0.298 nan 8.270 nan 0.000 0.423 357 F N 1.446 121.413 119.950 0.028 0.000 2.102 357 F HA -0.195 4.329 4.527 -0.004 0.000 0.298 357 F C 2.300 178.198 175.800 0.162 0.000 1.105 357 F CA 0.974 59.021 58.000 0.078 0.000 1.239 357 F CB -0.279 38.725 39.000 0.008 0.000 0.991 357 F HN -0.180 nan 8.300 nan 0.000 0.474 358 V N 0.328 120.342 119.914 0.167 0.000 2.332 358 V HA -0.343 3.775 4.120 -0.003 0.000 0.248 358 V C 2.670 178.756 176.094 -0.014 0.000 1.055 358 V CA 1.832 64.166 62.300 0.058 0.000 1.038 358 V CB -1.552 30.321 31.823 0.083 0.000 0.651 358 V HN 0.483 nan 8.190 nan 0.000 0.450 359 A N -1.096 121.738 122.820 0.025 0.000 1.898 359 A HA -0.266 4.052 4.320 -0.003 0.000 0.216 359 A C 1.947 179.529 177.584 -0.003 0.000 1.181 359 A CA 1.795 53.838 52.037 0.009 0.000 0.620 359 A CB -0.877 18.145 19.000 0.036 0.000 0.819 359 A HN 0.730 nan 8.150 nan 0.000 0.442 360 W N 0.789 121.979 121.300 -0.183 0.000 2.358 360 W HA -0.169 4.490 4.660 -0.003 0.000 0.303 360 W C 1.736 178.093 176.519 -0.269 0.000 1.208 360 W CA 1.893 59.106 57.345 -0.220 0.000 1.274 360 W CB -0.373 28.921 29.460 -0.277 0.000 1.138 360 W HN 0.252 nan 8.180 nan 0.000 0.515 361 L N 0.196 121.217 121.223 -0.336 0.000 2.042 361 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 361 L C 2.507 179.150 176.870 -0.379 0.000 1.076 361 L CA 1.640 56.194 54.840 -0.477 0.000 0.749 361 L CB -1.454 40.417 42.059 -0.312 0.000 0.893 361 L HN 0.244 nan 8.230 nan 0.000 0.432 362 G N -1.787 106.868 108.800 -0.243 0.000 2.920 362 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.208 362 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.208 362 G C 0.263 175.053 174.900 -0.182 0.000 1.159 362 G CA -0.176 44.813 45.100 -0.186 0.000 0.784 362 G HN 0.166 nan 8.290 nan 0.000 0.535 363 D N 0.869 121.131 120.400 -0.230 0.000 2.365 363 D HA 0.079 4.717 4.640 -0.003 0.000 0.237 363 D C 1.182 177.353 176.300 -0.215 0.000 1.190 363 D CA -0.384 53.505 54.000 -0.185 0.000 0.867 363 D CB 0.783 41.492 40.800 -0.153 0.000 1.050 363 D HN 0.063 nan 8.370 nan 0.000 0.491 364 E N 2.110 122.220 120.200 -0.151 0.000 2.267 364 E HA -0.159 4.189 4.350 -0.003 0.000 0.197 364 E C 1.260 177.792 176.600 -0.114 0.000 0.998 364 E CA 0.993 57.313 56.400 -0.133 0.000 0.830 364 E CB 0.244 29.888 29.700 -0.093 0.000 0.751 364 E HN 0.617 nan 8.360 nan 0.000 0.491 365 T N -1.699 112.797 114.554 -0.097 0.000 3.088 365 T HA 0.064 4.412 4.350 -0.003 0.000 0.259 365 T C 0.749 175.411 174.700 -0.063 0.000 1.122 365 T CA -0.069 61.995 62.100 -0.061 0.000 1.095 365 T CB 0.190 69.040 68.868 -0.030 0.000 0.930 365 T HN -0.185 nan 8.240 nan 0.000 0.508 366 K N 2.856 123.171 120.400 -0.143 0.000 2.268 366 K HA 0.327 4.645 4.320 -0.003 0.000 0.276 366 K C -0.347 176.116 176.600 -0.228 0.000 1.080 366 K CA -0.357 55.828 56.287 -0.169 0.000 0.910 366 K CB 1.034 33.278 32.500 -0.426 0.000 1.163 366 K HN 0.189 nan 8.250 nan 0.000 0.465 367 K N 2.743 123.102 120.400 -0.069 0.000 2.276 367 K HA 0.217 4.535 4.320 -0.003 0.000 0.283 367 K C -0.059 176.542 176.600 0.001 0.000 1.044 367 K CA -0.480 55.782 56.287 -0.042 0.000 0.944 367 K CB 0.665 33.178 32.500 0.021 0.000 1.012 367 K HN 0.250 nan 8.250 nan 0.000 0.472 368 K N 0.697 121.074 120.400 -0.038 0.000 2.259 368 K HA 0.378 4.696 4.320 -0.003 0.000 0.252 368 K C -0.591 176.074 176.600 0.109 0.000 0.936 368 K CA -0.429 55.878 56.287 0.034 0.000 0.810 368 K CB 1.901 34.347 32.500 -0.090 0.000 1.143 368 K HN 0.302 nan 8.250 nan 0.000 0.427 369 S N 2.696 118.517 115.700 0.202 0.000 2.454 369 S HA 0.657 5.125 4.470 -0.003 0.000 0.306 369 S C -0.636 174.093 174.600 0.216 0.000 1.100 369 S CA -0.776 57.588 58.200 0.273 0.000 1.087 369 S CB 0.479 63.883 63.200 0.339 0.000 1.019 369 S HN 0.467 nan 8.310 nan 0.000 0.480 370 M N 1.845 121.530 119.600 0.142 0.000 3.079 370 M HA 0.557 5.035 4.480 -0.003 0.000 0.277 370 M C -1.725 174.611 176.300 0.061 0.000 1.317 370 M CA -0.708 54.652 55.300 0.100 0.000 0.793 370 M CB 1.636 34.259 32.600 0.039 0.000 1.690 370 M HN 0.589 nan 8.290 nan 0.000 0.451 371 F N 1.791 121.704 119.950 -0.061 0.000 2.499 371 F HA 0.380 4.905 4.527 -0.002 0.000 0.333 371 F C -0.365 175.388 175.800 -0.078 0.000 1.138 371 F CA -0.218 57.728 58.000 -0.091 0.000 0.945 371 F CB 0.799 39.762 39.000 -0.061 0.000 1.181 371 F HN 0.706 nan 8.300 nan 0.000 0.435 372 D N 3.318 123.454 120.400 -0.439 0.000 2.760 372 D HA -0.217 4.421 4.640 -0.003 0.000 0.244 372 D C 1.017 177.227 176.300 -0.150 0.000 1.123 372 D CA 1.009 54.847 54.000 -0.270 0.000 0.719 372 D CB -0.771 39.978 40.800 -0.086 0.000 1.045 372 D HN 0.616 nan 8.370 nan 0.000 0.426 373 S N 0.393 115.994 115.700 -0.165 0.000 2.419 373 S HA -0.252 4.216 4.470 -0.003 0.000 0.233 373 S C 1.872 176.373 174.600 -0.166 0.000 1.016 373 S CA 1.448 59.568 58.200 -0.134 0.000 0.974 373 S CB -0.046 63.078 63.200 -0.127 0.000 0.786 373 S HN 0.554 nan 8.310 nan 0.000 0.492 374 K N 1.769 122.061 120.400 -0.179 0.000 2.103 374 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 374 K C 2.515 178.866 176.600 -0.415 0.000 1.048 374 K CA 1.301 57.469 56.287 -0.199 0.000 0.930 374 K CB -0.244 32.193 32.500 -0.104 0.000 0.716 374 K HN 0.476 nan 8.250 nan 0.000 0.444 375 R N 0.110 120.296 120.500 -0.524 0.000 2.083 375 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 375 R C 2.093 178.056 176.300 -0.563 0.000 1.137 375 R CA 1.647 57.189 56.100 -0.930 0.000 0.951 375 R CB -0.400 29.650 30.300 -0.417 0.000 0.851 375 R HN 0.282 nan 8.270 nan 0.000 0.434 376 A N 0.614 123.268 122.820 -0.277 0.000 1.898 376 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 376 A C 2.383 179.877 177.584 -0.150 0.000 1.181 376 A CA 1.423 53.368 52.037 -0.152 0.000 0.620 376 A CB -0.748 18.206 19.000 -0.077 0.000 0.819 376 A HN 0.562 nan 8.150 nan 0.000 0.442 377 A N -0.466 122.248 122.820 -0.178 0.000 1.883 377 A HA -0.037 4.282 4.320 -0.003 0.000 0.217 377 A C 2.232 179.720 177.584 -0.160 0.000 1.186 377 A CA 1.936 53.878 52.037 -0.158 0.000 0.624 377 A CB -0.935 17.976 19.000 -0.148 0.000 0.822 377 A HN 0.391 nan 8.150 nan 0.000 0.444 378 V N -0.286 119.528 119.914 -0.167 0.000 2.358 378 V HA -0.188 3.930 4.120 -0.003 0.000 0.246 378 V C 3.045 179.229 176.094 0.149 0.000 1.047 378 V CA 1.775 64.067 62.300 -0.012 0.000 1.035 378 V CB -1.199 30.685 31.823 0.101 0.000 0.658 378 V HN 0.613 nan 8.190 nan 0.000 0.452 379 A N -0.224 122.625 122.820 0.048 0.000 1.940 379 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 379 A C 2.206 179.859 177.584 0.116 0.000 1.176 379 A CA 1.779 53.893 52.037 0.128 0.000 0.631 379 A CB -0.504 18.510 19.000 0.023 0.000 0.814 379 A HN 0.516 nan 8.150 nan 0.000 0.446 380 L N -1.066 120.163 121.223 0.010 0.000 2.109 380 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 380 L C 2.535 179.354 176.870 -0.085 0.000 1.086 380 L CA 1.325 56.154 54.840 -0.018 0.000 0.760 380 L CB -0.374 41.653 42.059 -0.052 0.000 0.910 380 L HN 0.331 nan 8.230 nan 0.000 0.437 381 K N -0.506 119.754 120.400 -0.235 0.000 2.063 381 K HA -0.215 4.104 4.320 -0.003 0.000 0.208 381 K C 1.897 178.208 176.600 -0.482 0.000 1.048 381 K CA 1.820 57.730 56.287 -0.628 0.000 0.928 381 K CB -0.268 31.449 32.500 -1.306 0.000 0.713 381 K HN 0.261 nan 8.250 nan 0.000 0.442 382 W N 1.282 122.501 121.300 -0.136 0.000 2.468 382 W HA -0.103 4.555 4.660 -0.003 0.000 0.262 382 W C 1.434 178.002 176.519 0.083 0.000 1.241 382 W CA 0.775 58.223 57.345 0.172 0.000 1.232 382 W CB 0.166 29.745 29.460 0.197 0.000 1.124 382 W HN -0.027 nan 8.180 nan 0.000 0.597 383 K N -0.439 120.081 120.400 0.201 0.000 2.372 383 K HA 0.250 4.568 4.320 -0.003 0.000 0.200 383 K C 1.262 177.899 176.600 0.062 0.000 1.022 383 K CA 0.507 56.871 56.287 0.128 0.000 1.125 383 K CB 0.384 32.942 32.500 0.097 0.000 0.855 383 K HN 0.036 nan 8.250 nan 0.000 0.524 384 G N 1.986 110.795 108.800 0.015 0.000 2.160 384 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.251 384 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.251 384 G C -0.019 174.857 174.900 -0.040 0.000 1.008 384 G CA 0.005 45.095 45.100 -0.018 0.000 0.724 384 G HN 0.272 nan 8.290 nan 0.000 0.514 385 I N 0.197 120.732 120.570 -0.059 0.000 2.433 385 I HA 0.392 4.560 4.170 -0.003 0.000 0.292 385 I C 0.268 176.322 176.117 -0.105 0.000 1.001 385 I CA -0.797 60.469 61.300 -0.055 0.000 1.119 385 I CB 1.907 39.900 38.000 -0.013 0.000 1.289 385 I HN 0.197 nan 8.210 nan 0.000 0.438 386 E N 6.065 126.202 120.200 -0.105 0.000 2.227 386 E HA 0.359 4.707 4.350 -0.003 0.000 0.282 386 E C -1.498 175.019 176.600 -0.138 0.000 1.015 386 E CA -0.832 55.491 56.400 -0.129 0.000 0.823 386 E CB 1.649 31.280 29.700 -0.114 0.000 1.081 386 E HN 0.391 nan 8.360 nan 0.000 0.396 387 L N 5.883 127.016 121.223 -0.150 0.000 2.287 387 L HA 0.433 4.771 4.340 -0.003 0.000 0.287 387 L C -1.481 175.285 176.870 -0.173 0.000 1.022 387 L CA -0.198 54.540 54.840 -0.170 0.000 0.814 387 L CB 0.713 42.682 42.059 -0.150 0.000 1.217 387 L HN 0.686 nan 8.230 nan 0.000 0.420 388 C N 2.327 121.501 119.300 -0.210 0.000 3.044 388 C HA 0.826 5.284 4.460 -0.003 0.000 0.315 388 C C 1.086 175.942 174.990 -0.223 0.000 1.320 388 C CA -0.067 58.840 59.018 -0.186 0.000 1.582 388 C CB 1.391 29.032 27.740 -0.165 0.000 2.039 388 C HN 1.098 nan 8.230 nan 0.000 0.466 389 G N 0.390 109.087 108.800 -0.171 0.000 2.143 389 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.248 389 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.248 389 G C -0.119 174.701 174.900 -0.133 0.000 0.991 389 G CA 0.295 45.296 45.100 -0.164 0.000 0.689 389 G HN 0.879 nan 8.290 nan 0.000 0.522 390 V N 2.127 121.973 119.914 -0.114 0.000 2.381 390 V HA 0.356 4.474 4.120 -0.003 0.000 0.257 390 V C 1.636 177.712 176.094 -0.030 0.000 1.057 390 V CA 1.000 63.256 62.300 -0.074 0.000 1.013 390 V CB 0.899 32.670 31.823 -0.087 0.000 1.069 390 V HN 0.812 nan 8.190 nan 0.000 0.484 391 S N 4.147 119.858 115.700 0.019 0.000 2.524 391 S HA 0.223 4.691 4.470 -0.003 0.000 0.216 391 S C -0.030 174.664 174.600 0.157 0.000 0.987 391 S CA -0.056 58.180 58.200 0.060 0.000 0.909 391 S CB 0.077 63.310 63.200 0.056 0.000 0.781 391 S HN 0.554 nan 8.310 nan 0.000 0.521 392 F N 1.583 121.516 119.950 -0.029 0.000 2.605 392 F HA 0.510 5.036 4.527 -0.003 0.000 0.320 392 F C -2.083 173.692 175.800 -0.041 0.000 1.159 392 F CA -1.027 56.956 58.000 -0.028 0.000 0.999 392 F CB 1.741 40.728 39.000 -0.021 0.000 1.258 392 F HN -0.039 nan 8.300 nan 0.000 0.464 393 D N 6.298 126.219 120.400 -0.799 0.000 2.462 393 D HA 0.152 4.790 4.640 -0.003 0.000 0.245 393 D C 0.678 176.386 176.300 -0.988 0.000 1.122 393 D CA -0.293 53.310 54.000 -0.663 0.000 0.864 393 D CB 1.657 42.216 40.800 -0.402 0.000 1.098 393 D HN 0.685 nan 8.370 nan 0.000 0.541 394 L N 5.210 125.921 121.223 -0.854 0.000 2.079 394 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 394 L C 1.846 178.424 176.870 -0.487 0.000 1.081 394 L CA 1.559 56.029 54.840 -0.617 0.000 0.752 394 L CB -0.586 41.413 42.059 -0.099 0.000 0.896 394 L HN 0.529 nan 8.230 nan 0.000 0.433 395 L N -0.881 119.862 121.223 -0.801 0.000 2.017 395 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 395 L C 2.272 178.944 176.870 -0.331 0.000 1.073 395 L CA 1.902 56.228 54.840 -0.856 0.000 0.745 395 L CB -0.684 40.594 42.059 -1.303 0.000 0.894 395 L HN 0.289 nan 8.230 nan 0.000 0.432 396 L N -0.575 120.458 121.223 -0.316 0.000 2.093 396 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 396 L C 2.672 179.545 176.870 0.006 0.000 1.085 396 L CA 1.019 55.798 54.840 -0.102 0.000 0.755 396 L CB -0.981 40.994 42.059 -0.140 0.000 0.904 396 L HN 0.411 nan 8.230 nan 0.000 0.435 397 A N 0.220 122.975 122.820 -0.109 0.000 1.873 397 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 397 A C 2.552 180.310 177.584 0.289 0.000 1.186 397 A CA 1.688 53.780 52.037 0.092 0.000 0.616 397 A CB -0.657 18.400 19.000 0.096 0.000 0.823 397 A HN 0.379 nan 8.150 nan 0.000 0.442 398 A N -1.484 121.509 122.820 0.289 0.000 1.902 398 A HA -0.099 4.220 4.320 -0.003 0.000 0.217 398 A C 2.143 179.902 177.584 0.292 0.000 1.181 398 A CA 1.689 53.986 52.037 0.433 0.000 0.623 398 A CB -0.841 18.394 19.000 0.391 0.000 0.818 398 A HN 0.748 nan 8.150 nan 0.000 0.443 399 Y N 0.656 121.013 120.300 0.095 0.000 2.165 399 Y HA -0.177 4.371 4.550 -0.004 0.000 0.286 399 Y C 1.900 177.847 175.900 0.079 0.000 1.155 399 Y CA 1.802 59.946 58.100 0.073 0.000 1.164 399 Y CB -0.354 38.118 38.460 0.021 0.000 0.978 399 Y HN 0.215 nan 8.280 nan 0.000 0.513 400 L N -0.677 120.535 121.223 -0.020 0.000 2.093 400 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 400 L C 2.468 179.299 176.870 -0.065 0.000 1.085 400 L CA 1.038 55.803 54.840 -0.124 0.000 0.755 400 L CB -0.580 41.480 42.059 0.003 0.000 0.904 400 L HN 0.291 nan 8.230 nan 0.000 0.435 401 L N -0.873 120.375 121.223 0.042 0.000 2.093 401 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 401 L C 0.295 177.228 176.870 0.105 0.000 1.085 401 L CA 0.962 55.834 54.840 0.055 0.000 0.755 401 L CB -0.041 42.048 42.059 0.050 0.000 0.904 401 L HN 0.261 nan 8.230 nan 0.000 0.435 402 D N -1.844 118.610 120.400 0.091 0.000 2.362 402 D HA 0.086 4.725 4.640 -0.003 0.000 0.228 402 D C -2.025 174.334 176.300 0.097 0.000 1.326 402 D CA -1.053 53.031 54.000 0.139 0.000 0.927 402 D CB 1.090 41.973 40.800 0.137 0.000 1.501 402 D HN -0.197 nan 8.370 nan 0.000 0.519 403 P HA -0.069 nan 4.420 nan 0.000 0.225 403 P C 1.062 178.462 177.300 0.167 0.000 1.148 403 P CA 0.507 63.642 63.100 0.058 0.000 0.779 403 P CB 0.331 31.947 31.700 -0.141 0.000 0.780 404 A N -0.277 122.629 122.820 0.143 0.000 2.119 404 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 404 A C 2.261 179.924 177.584 0.132 0.000 1.152 404 A CA 0.832 52.954 52.037 0.142 0.000 0.708 404 A CB -0.780 18.304 19.000 0.140 0.000 0.805 404 A HN 0.046 nan 8.150 nan 0.000 0.460 405 Q N -0.863 119.019 119.800 0.137 0.000 2.224 405 Q HA -0.022 4.316 4.340 -0.003 0.000 0.203 405 Q C 1.371 177.456 176.000 0.143 0.000 0.970 405 Q CA 0.966 56.846 55.803 0.128 0.000 0.865 405 Q CB -0.537 28.281 28.738 0.135 0.000 0.922 405 Q HN 0.969 nan 8.270 nan 0.000 0.445 406 G N 0.841 109.743 108.800 0.170 0.000 2.246 406 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.273 406 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.273 406 G C 0.078 175.082 174.900 0.173 0.000 1.055 406 G CA 0.305 45.504 45.100 0.165 0.000 0.851 406 G HN 0.211 nan 8.290 nan 0.000 0.500 407 V N 1.338 121.376 119.914 0.207 0.000 2.458 407 V HA 0.274 4.392 4.120 -0.003 0.000 0.287 407 V C 1.095 177.351 176.094 0.270 0.000 1.009 407 V CA 1.186 63.630 62.300 0.239 0.000 1.091 407 V CB 0.969 32.965 31.823 0.288 0.000 0.960 407 V HN 0.640 nan 8.190 nan 0.000 0.476 408 D N 1.976 122.533 120.400 0.263 0.000 2.540 408 D HA 0.180 4.818 4.640 -0.003 0.000 0.229 408 D C -0.160 176.323 176.300 0.304 0.000 1.250 408 D CA -0.222 53.952 54.000 0.290 0.000 0.817 408 D CB 0.439 41.349 40.800 0.185 0.000 1.060 408 D HN 0.646 nan 8.370 nan 0.000 0.508 409 D N -1.770 118.738 120.400 0.178 0.000 2.653 409 D HA 0.057 4.695 4.640 -0.003 0.000 0.258 409 D C 0.833 176.749 176.300 -0.641 0.000 1.252 409 D CA -0.831 52.991 54.000 -0.297 0.000 0.777 409 D CB 1.253 41.999 40.800 -0.090 0.000 1.339 409 D HN -0.239 nan 8.370 nan 0.000 0.422 410 V N 0.896 120.187 119.914 -1.038 0.000 2.324 410 V HA -0.226 3.892 4.120 -0.003 0.000 0.250 410 V C 2.627 178.602 176.094 -0.198 0.000 1.060 410 V CA 2.921 64.820 62.300 -0.668 0.000 1.042 410 V CB -1.128 30.399 31.823 -0.494 0.000 0.650 410 V HN 0.801 nan 8.190 nan 0.000 0.450 411 A N -0.140 122.618 122.820 -0.102 0.000 1.908 411 A HA -0.147 4.172 4.320 -0.003 0.000 0.218 411 A C 2.425 180.051 177.584 0.071 0.000 1.181 411 A CA 2.203 54.258 52.037 0.029 0.000 0.627 411 A CB -0.753 18.276 19.000 0.049 0.000 0.818 411 A HN 0.598 nan 8.150 nan 0.000 0.445 412 A N -0.288 122.569 122.820 0.063 0.000 1.898 412 A HA 0.202 4.520 4.320 -0.003 0.000 0.216 412 A C 2.499 180.189 177.584 0.176 0.000 1.181 412 A CA 1.996 54.104 52.037 0.118 0.000 0.620 412 A CB -0.956 18.122 19.000 0.130 0.000 0.819 412 A HN 1.016 nan 8.150 nan 0.000 0.442 413 A N -0.055 122.883 122.820 0.197 0.000 1.873 413 A HA 0.187 4.505 4.320 -0.003 0.000 0.215 413 A C 2.518 180.302 177.584 0.333 0.000 1.186 413 A CA 2.022 54.238 52.037 0.298 0.000 0.616 413 A CB -1.088 18.056 19.000 0.240 0.000 0.823 413 A HN 1.072 nan 8.150 nan 0.000 0.442 414 A N -0.344 122.595 122.820 0.198 0.000 1.940 414 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 414 A C 2.103 179.855 177.584 0.281 0.000 1.176 414 A CA 2.050 54.223 52.037 0.227 0.000 0.631 414 A CB -0.470 18.641 19.000 0.185 0.000 0.814 414 A HN 0.532 nan 8.150 nan 0.000 0.446 415 K N -0.973 119.559 120.400 0.219 0.000 2.280 415 K HA -0.032 4.286 4.320 -0.003 0.000 0.202 415 K C 1.854 178.545 176.600 0.152 0.000 1.047 415 K CA 1.196 57.585 56.287 0.171 0.000 0.942 415 K CB -0.233 32.343 32.500 0.126 0.000 0.739 415 K HN 0.554 nan 8.250 nan 0.000 0.457 416 M N 0.201 119.912 119.600 0.184 0.000 2.358 416 M HA -0.120 4.358 4.480 -0.003 0.000 0.264 416 M C 0.755 177.091 176.300 0.059 0.000 1.064 416 M CA 1.313 56.681 55.300 0.113 0.000 1.093 416 M CB 0.306 32.989 32.600 0.137 0.000 1.401 416 M HN -0.140 nan 8.290 nan 0.000 0.440 417 K N 0.407 120.889 120.400 0.136 0.000 2.618 417 K HA 0.155 4.473 4.320 -0.003 0.000 0.207 417 K C -0.068 176.621 176.600 0.148 0.000 1.058 417 K CA 0.053 56.406 56.287 0.110 0.000 1.086 417 K CB 0.607 33.202 32.500 0.159 0.000 0.827 417 K HN 0.198 nan 8.250 nan 0.000 0.481 418 Q N -0.735 119.142 119.800 0.128 0.000 2.461 418 Q HA -0.268 4.070 4.340 -0.003 0.000 0.273 418 Q C -0.658 175.427 176.000 0.142 0.000 1.163 418 Q CA 0.953 56.820 55.803 0.106 0.000 0.929 418 Q CB -2.845 25.930 28.738 0.062 0.000 1.334 418 Q HN 0.464 nan 8.270 nan 0.000 0.499 419 Y N 0.208 120.553 120.300 0.075 0.000 2.342 419 Y HA 0.359 4.910 4.550 0.002 0.000 0.338 419 Y C 0.708 176.647 175.900 0.065 0.000 0.965 419 Y CA -0.495 57.650 58.100 0.075 0.000 1.159 419 Y CB 0.910 39.431 38.460 0.100 0.000 1.157 419 Y HN 0.034 nan 8.280 nan 0.000 0.486 420 E N 3.584 123.724 120.200 -0.100 0.000 2.758 420 E HA 0.273 4.621 4.350 -0.003 0.000 0.215 420 E C 0.221 176.779 176.600 -0.069 0.000 0.985 420 E CA -0.108 56.290 56.400 -0.003 0.000 1.102 420 E CB 0.722 30.420 29.700 -0.004 0.000 1.042 420 E HN 0.656 nan 8.360 nan 0.000 0.480 421 A N 1.293 123.956 122.820 -0.262 0.000 2.728 421 A HA 0.298 4.616 4.320 -0.003 0.000 0.258 421 A C -0.048 177.602 177.584 0.110 0.000 1.454 421 A CA 0.059 52.017 52.037 -0.133 0.000 1.146 421 A CB 0.033 18.857 19.000 -0.293 0.000 0.985 421 A HN 0.108 nan 8.150 nan 0.000 0.603 422 V N -0.356 119.645 119.914 0.145 0.000 3.000 422 V HA 0.455 4.573 4.120 -0.003 0.000 0.300 422 V C -0.985 175.182 176.094 0.122 0.000 1.251 422 V CA -1.005 61.391 62.300 0.159 0.000 0.972 422 V CB 2.035 33.971 31.823 0.189 0.000 1.065 422 V HN 0.672 nan 8.190 nan 0.000 0.431 423 R N 5.104 125.685 120.500 0.135 0.000 2.500 423 R HA 0.557 4.895 4.340 -0.003 0.000 0.277 423 R C -2.582 173.765 176.300 0.079 0.000 1.026 423 R CA -1.669 54.466 56.100 0.058 0.000 1.058 423 R CB 0.951 31.219 30.300 -0.053 0.000 1.078 423 R HN 0.484 nan 8.270 nan 0.000 0.509 424 P HA 0.006 nan 4.420 nan 0.000 0.271 424 P C -0.256 177.030 177.300 -0.024 0.000 1.218 424 P CA -0.116 62.997 63.100 0.022 0.000 0.780 424 P CB 0.632 32.340 31.700 0.013 0.000 0.901 425 D N 1.469 121.903 120.400 0.058 0.000 2.123 425 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 425 D C 1.569 177.884 176.300 0.025 0.000 0.992 425 D CA 1.420 55.476 54.000 0.093 0.000 0.833 425 D CB -0.173 40.805 40.800 0.297 0.000 0.954 425 D HN 0.605 nan 8.370 nan 0.000 0.455 426 E N 0.418 120.650 120.200 0.053 0.000 2.118 426 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 426 E C 1.942 178.526 176.600 -0.026 0.000 0.992 426 E CA 1.106 57.535 56.400 0.048 0.000 0.804 426 E CB 0.012 29.740 29.700 0.046 0.000 0.741 426 E HN 0.187 nan 8.360 nan 0.000 0.458 427 A N 0.234 123.005 122.820 -0.082 0.000 1.969 427 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 427 A C 2.283 179.744 177.584 -0.205 0.000 1.169 427 A CA 1.277 53.245 52.037 -0.114 0.000 0.635 427 A CB -0.237 18.699 19.000 -0.106 0.000 0.810 427 A HN 0.227 nan 8.150 nan 0.000 0.445 428 V N -2.076 117.606 119.914 -0.387 0.000 2.446 428 V HA -0.123 3.995 4.120 -0.003 0.000 0.244 428 V C 1.885 177.693 176.094 -0.476 0.000 1.039 428 V CA 1.345 63.284 62.300 -0.601 0.000 1.045 428 V CB -0.813 30.272 31.823 -1.230 0.000 0.681 428 V HN 0.653 nan 8.190 nan 0.000 0.459 429 Y N 0.543 120.784 120.300 -0.097 0.000 2.458 429 Y HA 0.558 5.107 4.550 -0.001 0.000 0.256 429 Y C 1.565 177.450 175.900 -0.026 0.000 1.159 429 Y CA -0.080 57.995 58.100 -0.042 0.000 1.261 429 Y CB -0.431 38.022 38.460 -0.012 0.000 1.119 429 Y HN 0.298 nan 8.280 nan 0.000 0.524 430 G N 1.761 110.605 108.800 0.075 0.000 2.692 430 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.248 430 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.248 430 G C -0.454 174.490 174.900 0.073 0.000 1.340 430 G CA -0.057 45.074 45.100 0.052 0.000 0.896 430 G HN 0.435 nan 8.290 nan 0.000 0.570 431 K N -0.996 119.434 120.400 0.050 0.000 2.527 431 K HA 0.742 5.060 4.320 -0.003 0.000 0.260 431 K C 0.629 177.248 176.600 0.032 0.000 0.937 431 K CA 0.058 56.372 56.287 0.046 0.000 0.826 431 K CB 1.702 34.227 32.500 0.043 0.000 1.359 431 K HN 2.663 nan 8.250 nan 0.000 0.434 432 G N 1.213 110.030 108.800 0.027 0.000 2.512 432 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.254 432 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.254 432 G C 0.879 175.788 174.900 0.016 0.000 1.199 432 G CA 0.621 45.733 45.100 0.019 0.000 0.941 432 G HN 1.157 nan 8.290 nan 0.000 0.569 433 A N -0.349 122.479 122.820 0.013 0.000 2.024 433 A HA 0.038 4.356 4.320 -0.003 0.000 0.220 433 A C 2.093 179.686 177.584 0.014 0.000 1.164 433 A CA 2.433 54.476 52.037 0.011 0.000 0.643 433 A CB -0.387 18.618 19.000 0.009 0.000 0.806 433 A HN 0.671 nan 8.150 nan 0.000 0.451 434 K N -0.667 119.743 120.400 0.018 0.000 2.444 434 K HA 0.059 4.377 4.320 -0.003 0.000 0.193 434 K C 0.864 177.484 176.600 0.032 0.000 1.024 434 K CA -0.266 56.034 56.287 0.021 0.000 1.077 434 K CB 0.109 32.620 32.500 0.018 0.000 0.833 434 K HN 0.402 nan 8.250 nan 0.000 0.517 435 R N 1.433 121.954 120.500 0.035 0.000 2.590 435 R HA 0.234 4.572 4.340 -0.003 0.000 0.274 435 R C -0.923 175.407 176.300 0.050 0.000 1.061 435 R CA 0.255 56.386 56.100 0.053 0.000 1.081 435 R CB 0.451 30.773 30.300 0.036 0.000 0.984 435 R HN 0.112 nan 8.270 nan 0.000 0.448 436 A N 2.961 125.832 122.820 0.086 0.000 2.581 436 A HA 0.256 4.574 4.320 -0.003 0.000 0.294 436 A C -1.451 176.228 177.584 0.158 0.000 1.035 436 A CA -0.806 51.278 52.037 0.078 0.000 0.684 436 A CB 1.055 20.089 19.000 0.056 0.000 1.282 436 A HN 0.440 nan 8.150 nan 0.000 0.417 437 V N 3.799 123.787 119.914 0.123 0.000 2.455 437 V HA 0.397 4.515 4.120 -0.003 0.000 0.273 437 V C -1.197 174.988 176.094 0.151 0.000 1.045 437 V CA -0.480 61.939 62.300 0.198 0.000 0.976 437 V CB 0.456 32.348 31.823 0.116 0.000 0.993 437 V HN 0.865 nan 8.190 nan 0.000 0.475 438 P HA 0.242 nan 4.420 nan 0.000 0.277 438 P C -0.542 176.788 177.300 0.050 0.000 1.276 438 P CA -0.631 62.506 63.100 0.061 0.000 0.788 438 P CB 0.671 32.373 31.700 0.003 0.000 1.114 439 D N -0.067 120.345 120.400 0.021 0.000 2.419 439 D HA -0.053 4.585 4.640 -0.003 0.000 0.236 439 D C 1.363 177.663 176.300 -0.000 0.000 1.165 439 D CA 0.126 54.134 54.000 0.014 0.000 0.882 439 D CB 0.324 41.126 40.800 0.002 0.000 1.201 439 D HN 0.491 nan 8.370 nan 0.000 0.443 440 E N 1.117 121.316 120.200 -0.001 0.000 2.114 440 E HA -0.202 4.146 4.350 -0.003 0.000 0.199 440 E C -0.944 175.577 176.600 -0.131 0.000 1.008 440 E CA 1.271 57.642 56.400 -0.048 0.000 0.810 440 E CB -0.334 29.364 29.700 -0.004 0.000 0.739 440 E HN 0.295 nan 8.360 nan 0.000 0.456 441 P HA -0.159 nan 4.420 nan 0.000 0.215 441 P C 1.430 178.702 177.300 -0.048 0.000 1.157 441 P CA 1.170 64.244 63.100 -0.044 0.000 0.868 441 P CB 0.068 31.756 31.700 -0.019 0.000 0.788 442 V N -0.698 119.185 119.914 -0.051 0.000 2.379 442 V HA -0.174 3.944 4.120 -0.003 0.000 0.245 442 V C 2.359 178.411 176.094 -0.071 0.000 1.044 442 V CA 1.333 63.600 62.300 -0.055 0.000 1.036 442 V CB -1.186 30.601 31.823 -0.060 0.000 0.664 442 V HN 0.047 nan 8.190 nan 0.000 0.453 443 L N 1.248 122.429 121.223 -0.071 0.000 1.994 443 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 443 L C 2.477 179.257 176.870 -0.151 0.000 1.071 443 L CA 2.473 57.299 54.840 -0.023 0.000 0.745 443 L CB -1.069 41.023 42.059 0.055 0.000 0.892 443 L HN 0.199 nan 8.230 nan 0.000 0.431 444 A N -0.728 121.795 122.820 -0.496 0.000 1.908 444 A HA -0.303 4.015 4.320 -0.003 0.000 0.218 444 A C 2.356 179.537 177.584 -0.672 0.000 1.181 444 A CA 2.010 53.457 52.037 -0.984 0.000 0.627 444 A CB -0.845 17.389 19.000 -1.278 0.000 0.818 444 A HN 0.668 nan 8.150 nan 0.000 0.445 445 E N -1.469 118.521 120.200 -0.350 0.000 2.106 445 E HA -0.266 4.082 4.350 -0.003 0.000 0.192 445 E C 1.913 178.436 176.600 -0.128 0.000 0.984 445 E CA 1.265 57.535 56.400 -0.216 0.000 0.806 445 E CB -0.223 29.518 29.700 0.068 0.000 0.750 445 E HN 0.783 nan 8.360 nan 0.000 0.458 446 H N 0.709 119.679 119.070 -0.165 0.000 2.321 446 H HA -0.071 4.483 4.556 -0.004 0.000 0.300 446 H C 1.998 177.277 175.328 -0.083 0.000 1.087 446 H CA 1.912 57.887 56.048 -0.120 0.000 1.319 446 H CB -0.310 29.357 29.762 -0.157 0.000 1.379 446 H HN 0.148 nan 8.280 nan 0.000 0.501 447 L N -0.597 120.526 121.223 -0.166 0.000 2.083 447 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 447 L C 2.552 179.337 176.870 -0.141 0.000 1.083 447 L CA 1.091 55.848 54.840 -0.138 0.000 0.752 447 L CB -0.518 41.594 42.059 0.088 0.000 0.899 447 L HN 0.207 nan 8.230 nan 0.000 0.433 448 V N -0.174 119.612 119.914 -0.212 0.000 2.358 448 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 448 V C 2.620 178.647 176.094 -0.110 0.000 1.047 448 V CA 1.576 63.748 62.300 -0.213 0.000 1.035 448 V CB -0.570 30.963 31.823 -0.484 0.000 0.658 448 V HN 0.397 nan 8.190 nan 0.000 0.452 449 R N -0.122 120.319 120.500 -0.099 0.000 2.096 449 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 449 R C 2.416 178.703 176.300 -0.020 0.000 1.127 449 R CA 1.212 57.309 56.100 -0.005 0.000 0.968 449 R CB -0.213 30.109 30.300 0.036 0.000 0.861 449 R HN 0.494 nan 8.270 nan 0.000 0.440 450 K N 0.060 120.378 120.400 -0.136 0.000 2.057 450 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 450 K C 2.133 178.702 176.600 -0.052 0.000 1.050 450 K CA 1.244 57.446 56.287 -0.142 0.000 0.935 450 K CB -0.094 32.249 32.500 -0.261 0.000 0.715 450 K HN 0.119 nan 8.250 nan 0.000 0.439 451 A N 1.675 124.480 122.820 -0.026 0.000 1.933 451 A HA -0.107 4.212 4.320 -0.003 0.000 0.218 451 A C 2.381 180.014 177.584 0.081 0.000 1.175 451 A CA 1.827 53.889 52.037 0.041 0.000 0.628 451 A CB -0.563 18.455 19.000 0.029 0.000 0.814 451 A HN 0.329 nan 8.150 nan 0.000 0.444 452 A N -0.168 122.687 122.820 0.059 0.000 1.898 452 A HA 0.190 4.508 4.320 -0.003 0.000 0.216 452 A C 2.489 180.140 177.584 0.111 0.000 1.181 452 A CA 1.974 54.085 52.037 0.123 0.000 0.620 452 A CB -0.944 18.137 19.000 0.134 0.000 0.819 452 A HN 1.007 nan 8.150 nan 0.000 0.442 453 A N 0.010 122.813 122.820 -0.029 0.000 1.902 453 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 453 A C 2.117 179.570 177.584 -0.218 0.000 1.181 453 A CA 1.489 53.295 52.037 -0.384 0.000 0.623 453 A CB -0.604 18.191 19.000 -0.341 0.000 0.818 453 A HN 0.487 nan 8.150 nan 0.000 0.443 454 I N -1.700 118.854 120.570 -0.026 0.000 2.179 454 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 454 I C 2.538 178.731 176.117 0.127 0.000 1.088 454 I CA 1.502 62.849 61.300 0.078 0.000 1.357 454 I CB -0.364 37.733 38.000 0.162 0.000 1.051 454 I HN 0.717 nan 8.210 nan 0.000 0.409 455 W N 2.128 123.411 121.300 -0.030 0.000 2.338 455 W HA -0.293 4.362 4.660 -0.008 0.000 0.304 455 W C 2.378 178.866 176.519 -0.052 0.000 1.212 455 W CA 2.132 59.464 57.345 -0.020 0.000 1.264 455 W CB 0.014 29.480 29.460 0.011 0.000 1.142 455 W HN 0.192 nan 8.180 nan 0.000 0.512 456 E N 0.543 120.764 120.200 0.035 0.000 2.112 456 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 456 E C 2.169 178.702 176.600 -0.110 0.000 0.979 456 E CA 1.371 57.734 56.400 -0.063 0.000 0.814 456 E CB -0.847 28.874 29.700 0.035 0.000 0.762 456 E HN 0.329 nan 8.360 nan 0.000 0.460 457 L N 0.493 121.642 121.223 -0.122 0.000 2.492 457 L HA 0.103 4.442 4.340 -0.003 0.000 0.223 457 L C 2.391 179.242 176.870 -0.031 0.000 1.132 457 L CA 0.593 55.428 54.840 -0.008 0.000 0.850 457 L CB -0.296 41.743 42.059 -0.032 0.000 0.966 457 L HN 0.245 nan 8.230 nan 0.000 0.454 458 E N 1.020 121.047 120.200 -0.288 0.000 2.049 458 E HA -0.322 4.026 4.350 -0.003 0.000 0.198 458 E C 2.259 178.563 176.600 -0.493 0.000 1.007 458 E CA 1.621 57.562 56.400 -0.764 0.000 0.809 458 E CB 0.117 29.313 29.700 -0.841 0.000 0.749 458 E HN 0.207 nan 8.360 nan 0.000 0.450 459 R N 0.549 120.860 120.500 -0.315 0.000 2.080 459 R HA -0.105 4.233 4.340 -0.003 0.000 0.236 459 R C -0.777 175.474 176.300 -0.082 0.000 1.137 459 R CA 2.342 58.324 56.100 -0.198 0.000 0.943 459 R CB -1.176 29.019 30.300 -0.176 0.000 0.846 459 R HN 0.315 nan 8.270 nan 0.000 0.431 460 P HA -0.146 nan 4.420 nan 0.000 0.217 460 P C 1.059 178.374 177.300 0.024 0.000 1.150 460 P CA 1.343 64.449 63.100 0.011 0.000 0.832 460 P CB -0.154 31.569 31.700 0.039 0.000 0.787 461 F N -0.056 119.883 119.950 -0.019 0.000 2.146 461 F HA -0.077 4.447 4.527 -0.005 0.000 0.298 461 F C 2.630 178.470 175.800 0.067 0.000 1.096 461 F CA 1.211 59.258 58.000 0.078 0.000 1.275 461 F CB -1.290 37.862 39.000 0.252 0.000 1.008 461 F HN -0.256 nan 8.300 nan 0.000 0.480 462 L N -0.521 120.798 121.223 0.160 0.000 2.083 462 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 462 L C 2.027 178.919 176.870 0.035 0.000 1.083 462 L CA 1.146 56.040 54.840 0.090 0.000 0.752 462 L CB -0.639 41.398 42.059 -0.036 0.000 0.899 462 L HN 0.073 nan 8.230 nan 0.000 0.433 463 D N -0.228 120.171 120.400 -0.002 0.000 2.117 463 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 463 D C 2.031 178.317 176.300 -0.024 0.000 0.987 463 D CA 1.171 55.158 54.000 -0.021 0.000 0.829 463 D CB 0.014 40.793 40.800 -0.035 0.000 0.961 463 D HN 0.359 nan 8.370 nan 0.000 0.460 464 E N 0.231 120.407 120.200 -0.041 0.000 2.106 464 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 464 E C 2.312 178.894 176.600 -0.030 0.000 0.984 464 E CA 0.351 56.715 56.400 -0.060 0.000 0.806 464 E CB -0.038 29.586 29.700 -0.127 0.000 0.750 464 E HN 0.192 nan 8.360 nan 0.000 0.458 465 L N 0.390 121.619 121.223 0.011 0.000 2.042 465 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 465 L C 2.820 179.695 176.870 0.008 0.000 1.076 465 L CA 1.278 56.137 54.840 0.031 0.000 0.749 465 L CB -0.370 41.746 42.059 0.096 0.000 0.893 465 L HN 0.093 nan 8.230 nan 0.000 0.432 466 R N 0.569 121.073 120.500 0.007 0.000 2.083 466 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 466 R C 2.352 178.637 176.300 -0.026 0.000 1.137 466 R CA 1.605 57.700 56.100 -0.007 0.000 0.951 466 R CB -0.317 29.979 30.300 -0.007 0.000 0.851 466 R HN 0.177 nan 8.270 nan 0.000 0.434 467 R N -0.150 120.334 120.500 -0.028 0.000 2.105 467 R HA -0.065 4.273 4.340 -0.003 0.000 0.239 467 R C 1.372 177.646 176.300 -0.044 0.000 1.135 467 R CA 1.541 57.621 56.100 -0.033 0.000 0.967 467 R CB -0.367 29.915 30.300 -0.030 0.000 0.861 467 R HN 0.276 nan 8.270 nan 0.000 0.442 468 N N 0.712 119.380 118.700 -0.054 0.000 2.461 468 N HA -0.053 4.685 4.740 -0.003 0.000 0.188 468 N C -0.441 175.010 175.510 -0.098 0.000 1.134 468 N CA 0.424 53.426 53.050 -0.081 0.000 0.878 468 N CB 0.201 38.634 38.487 -0.091 0.000 0.972 468 N HN 0.199 nan 8.380 nan 0.000 0.456 469 E N -0.727 119.418 120.200 -0.092 0.000 2.513 469 E HA -0.261 4.087 4.350 -0.003 0.000 0.257 469 E C -0.251 176.298 176.600 -0.085 0.000 1.098 469 E CA 0.276 56.593 56.400 -0.139 0.000 0.752 469 E CB -1.501 28.019 29.700 -0.299 0.000 1.324 469 E HN 0.520 nan 8.360 nan 0.000 0.403 470 Q N -0.499 119.292 119.800 -0.015 0.000 2.171 470 Q HA -0.006 4.332 4.340 -0.003 0.000 0.218 470 Q C 1.319 177.350 176.000 0.052 0.000 0.822 470 Q CA 0.257 56.084 55.803 0.039 0.000 0.987 470 Q CB 0.486 29.239 28.738 0.024 0.000 1.144 470 Q HN 0.375 nan 8.270 nan 0.000 0.494 471 D N 1.036 121.461 120.400 0.042 0.000 2.144 471 D HA -0.210 4.428 4.640 -0.003 0.000 0.199 471 D C 1.510 177.844 176.300 0.057 0.000 0.984 471 D CA 0.969 55.002 54.000 0.055 0.000 0.834 471 D CB -0.052 40.771 40.800 0.040 0.000 0.955 471 D HN 0.181 nan 8.370 nan 0.000 0.465 472 R N -0.301 120.232 120.500 0.054 0.000 2.115 472 R HA 0.032 4.370 4.340 -0.003 0.000 0.226 472 R C 2.450 178.781 176.300 0.052 0.000 1.100 472 R CA 0.260 56.391 56.100 0.051 0.000 0.980 472 R CB -0.337 29.997 30.300 0.056 0.000 0.875 472 R HN 0.138 nan 8.270 nan 0.000 0.445 473 L N 1.154 122.416 121.223 0.064 0.000 2.042 473 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 473 L C 1.993 178.889 176.870 0.043 0.000 1.076 473 L CA 1.540 56.411 54.840 0.052 0.000 0.749 473 L CB -0.472 41.624 42.059 0.061 0.000 0.893 473 L HN 0.135 nan 8.230 nan 0.000 0.432 474 L N -1.566 119.687 121.223 0.051 0.000 2.007 474 L HA -0.083 4.256 4.340 -0.003 0.000 0.205 474 L C 2.283 179.170 176.870 0.030 0.000 1.073 474 L CA 1.810 56.675 54.840 0.043 0.000 0.744 474 L CB -0.663 41.436 42.059 0.068 0.000 0.898 474 L HN 0.055 nan 8.230 nan 0.000 0.435 475 V N -0.312 119.628 119.914 0.043 0.000 2.427 475 V HA -0.194 3.925 4.120 -0.003 0.000 0.248 475 V C 2.230 178.334 176.094 0.016 0.000 1.051 475 V CA 2.025 64.345 62.300 0.033 0.000 1.048 475 V CB -0.631 31.219 31.823 0.044 0.000 0.666 475 V HN 0.514 nan 8.190 nan 0.000 0.456 476 E N -1.185 119.026 120.200 0.018 0.000 2.460 476 E HA 0.127 4.475 4.350 -0.003 0.000 0.200 476 E C 1.566 178.167 176.600 0.003 0.000 1.011 476 E CA 0.165 56.570 56.400 0.008 0.000 0.912 476 E CB 0.665 30.372 29.700 0.011 0.000 0.953 476 E HN 0.449 nan 8.360 nan 0.000 0.494 477 L N 0.093 121.320 121.223 0.007 0.000 2.777 477 L HA 0.114 4.452 4.340 -0.003 0.000 0.172 477 L C 1.793 178.663 176.870 0.001 0.000 1.179 477 L CA 0.448 55.290 54.840 0.003 0.000 0.859 477 L CB 0.270 42.333 42.059 0.007 0.000 1.269 477 L HN -0.215 nan 8.230 nan 0.000 0.511 478 E N 0.153 120.360 120.200 0.012 0.000 2.051 478 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 478 E C 2.025 178.612 176.600 -0.022 0.000 0.991 478 E CA 1.577 57.983 56.400 0.009 0.000 0.799 478 E CB -0.255 29.468 29.700 0.038 0.000 0.748 478 E HN 0.601 nan 8.360 nan 0.000 0.449 479 Q N -0.289 119.493 119.800 -0.030 0.000 2.046 479 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 479 Q C -0.549 175.425 176.000 -0.044 0.000 0.975 479 Q CA 1.384 57.156 55.803 -0.052 0.000 0.836 479 Q CB -0.808 27.899 28.738 -0.052 0.000 0.896 479 Q HN 0.230 nan 8.270 nan 0.000 0.428 480 P HA -0.156 nan 4.420 nan 0.000 0.217 480 P C 1.229 178.509 177.300 -0.032 0.000 1.150 480 P CA 0.846 63.928 63.100 -0.031 0.000 0.832 480 P CB 0.020 31.706 31.700 -0.023 0.000 0.787 481 L N -0.594 120.611 121.223 -0.030 0.000 2.131 481 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 481 L C 2.367 179.215 176.870 -0.036 0.000 1.092 481 L CA 1.850 56.670 54.840 -0.034 0.000 0.759 481 L CB -1.537 40.504 42.059 -0.031 0.000 0.903 481 L HN -0.101 nan 8.230 nan 0.000 0.435 482 S N -1.248 114.429 115.700 -0.039 0.000 2.370 482 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 482 S C 2.088 176.671 174.600 -0.029 0.000 1.033 482 S CA 1.789 59.966 58.200 -0.039 0.000 1.011 482 S CB -0.384 62.775 63.200 -0.068 0.000 0.852 482 S HN 0.679 nan 8.310 nan 0.000 0.457 483 S N 1.029 116.706 115.700 -0.039 0.000 2.402 483 S HA 0.079 4.547 4.470 -0.003 0.000 0.229 483 S C 1.730 176.321 174.600 -0.014 0.000 1.021 483 S CA 1.233 59.410 58.200 -0.037 0.000 0.974 483 S CB -0.357 62.814 63.200 -0.048 0.000 0.800 483 S HN 0.539 nan 8.310 nan 0.000 0.484 484 I N 1.259 121.820 120.570 -0.014 0.000 2.286 484 I HA -0.131 4.037 4.170 -0.003 0.000 0.245 484 I C 1.977 178.107 176.117 0.022 0.000 1.104 484 I CA 1.005 62.303 61.300 -0.005 0.000 1.397 484 I CB -0.359 37.627 38.000 -0.023 0.000 1.072 484 I HN 0.227 nan 8.210 nan 0.000 0.417 485 L N 0.629 121.863 121.223 0.018 0.000 2.083 485 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 485 L C 2.862 179.854 176.870 0.205 0.000 1.083 485 L CA 1.217 56.108 54.840 0.084 0.000 0.752 485 L CB -0.731 41.370 42.059 0.070 0.000 0.899 485 L HN 0.240 nan 8.230 nan 0.000 0.433 486 A N 0.152 123.053 122.820 0.135 0.000 1.902 486 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 486 A C 2.169 179.864 177.584 0.184 0.000 1.181 486 A CA 1.670 53.797 52.037 0.150 0.000 0.623 486 A CB -0.381 18.638 19.000 0.031 0.000 0.818 486 A HN 0.479 nan 8.150 nan 0.000 0.443 487 E N -0.660 119.611 120.200 0.119 0.000 2.072 487 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 487 E C 2.077 178.773 176.600 0.159 0.000 0.985 487 E CA 1.353 57.827 56.400 0.122 0.000 0.801 487 E CB -0.294 29.434 29.700 0.047 0.000 0.750 487 E HN 0.662 nan 8.360 nan 0.000 0.452 488 M N 0.771 120.470 119.600 0.166 0.000 2.086 488 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 488 M C 2.073 178.534 176.300 0.268 0.000 1.067 488 M CA 1.588 57.004 55.300 0.193 0.000 1.116 488 M CB -0.172 32.565 32.600 0.229 0.000 1.348 488 M HN 0.052 nan 8.290 nan 0.000 0.407 489 E N -0.238 120.196 120.200 0.390 0.000 2.077 489 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 489 E C 1.833 178.748 176.600 0.525 0.000 0.989 489 E CA 1.240 57.914 56.400 0.458 0.000 0.800 489 E CB -0.299 29.775 29.700 0.622 0.000 0.746 489 E HN 0.386 nan 8.360 nan 0.000 0.452 490 F N 1.740 121.878 119.950 0.314 0.000 2.134 490 F HA -0.152 4.374 4.527 -0.003 0.000 0.299 490 F C 2.237 178.065 175.800 0.046 0.000 1.097 490 F CA 1.336 59.407 58.000 0.117 0.000 1.264 490 F CB -0.444 38.508 39.000 -0.080 0.000 1.001 490 F HN -0.059 nan 8.300 nan 0.000 0.479 491 A N 0.219 122.994 122.820 -0.076 0.000 1.902 491 A HA 0.254 4.572 4.320 -0.003 0.000 0.217 491 A C 1.708 179.161 177.584 -0.219 0.000 1.181 491 A CA 1.366 53.257 52.037 -0.243 0.000 0.623 491 A CB -1.572 17.279 19.000 -0.249 0.000 0.818 491 A HN 1.040 nan 8.150 nan 0.000 0.443 492 G N -2.540 106.158 108.800 -0.170 0.000 2.877 492 G HA2 0.008 3.966 3.960 -0.003 0.000 0.279 492 G HA3 0.008 3.966 3.960 -0.003 0.000 0.279 492 G C -0.468 174.289 174.900 -0.239 0.000 1.431 492 G CA -0.311 44.532 45.100 -0.427 0.000 0.883 492 G HN 1.173 nan 8.290 nan 0.000 0.547 493 V N 0.631 120.416 119.914 -0.216 0.000 2.487 493 V HA 0.574 4.692 4.120 -0.003 0.000 0.298 493 V C 0.463 176.514 176.094 -0.073 0.000 1.028 493 V CA -0.790 61.479 62.300 -0.053 0.000 0.860 493 V CB 1.692 33.572 31.823 0.095 0.000 0.991 493 V HN 0.972 nan 8.190 nan 0.000 0.427 494 K N 3.353 123.722 120.400 -0.051 0.000 2.401 494 K HA 0.431 4.749 4.320 -0.003 0.000 0.278 494 K C -0.859 175.684 176.600 -0.095 0.000 1.018 494 K CA 0.192 56.434 56.287 -0.076 0.000 0.981 494 K CB 0.908 33.373 32.500 -0.057 0.000 0.933 494 K HN 0.473 nan 8.250 nan 0.000 0.477 495 V N 3.905 123.728 119.914 -0.151 0.000 2.540 495 V HA 0.165 4.283 4.120 -0.003 0.000 0.302 495 V C -0.645 175.355 176.094 -0.157 0.000 1.035 495 V CA -0.925 61.228 62.300 -0.244 0.000 0.873 495 V CB 1.723 33.363 31.823 -0.305 0.000 0.992 495 V HN 0.792 nan 8.190 nan 0.000 0.428 496 D N 3.271 123.583 120.400 -0.146 0.000 2.483 496 D HA 0.077 4.715 4.640 -0.003 0.000 0.220 496 D C 1.525 177.767 176.300 -0.096 0.000 1.173 496 D CA 0.279 54.227 54.000 -0.088 0.000 0.964 496 D CB 1.218 41.985 40.800 -0.056 0.000 1.046 496 D HN 0.767 nan 8.370 nan 0.000 0.517 497 T N 0.775 115.277 114.554 -0.087 0.000 2.833 497 T HA -0.169 4.179 4.350 -0.003 0.000 0.269 497 T C 1.645 176.312 174.700 -0.055 0.000 1.054 497 T CA 0.863 62.919 62.100 -0.075 0.000 1.135 497 T CB 0.026 68.858 68.868 -0.061 0.000 0.869 497 T HN 0.266 nan 8.240 nan 0.000 0.466 498 K N 0.556 120.929 120.400 -0.046 0.000 2.097 498 K HA -0.003 4.315 4.320 -0.003 0.000 0.205 498 K C 2.628 179.206 176.600 -0.037 0.000 1.050 498 K CA 1.155 57.421 56.287 -0.036 0.000 0.938 498 K CB -0.173 32.309 32.500 -0.029 0.000 0.718 498 K HN 0.208 nan 8.250 nan 0.000 0.442 499 R N 1.811 122.285 120.500 -0.043 0.000 2.066 499 R HA -0.031 4.307 4.340 -0.003 0.000 0.232 499 R C 2.023 178.296 176.300 -0.045 0.000 1.131 499 R CA 1.288 57.362 56.100 -0.044 0.000 0.955 499 R CB -0.782 29.490 30.300 -0.047 0.000 0.851 499 R HN 0.127 nan 8.270 nan 0.000 0.432 500 L N 0.322 121.514 121.223 -0.052 0.000 2.042 500 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 500 L C 2.289 179.140 176.870 -0.032 0.000 1.076 500 L CA 1.930 56.744 54.840 -0.043 0.000 0.749 500 L CB -0.425 41.600 42.059 -0.057 0.000 0.893 500 L HN 0.364 nan 8.230 nan 0.000 0.432 501 E N -0.769 119.411 120.200 -0.033 0.000 2.153 501 E HA -0.288 4.061 4.350 -0.003 0.000 0.194 501 E C 2.058 178.643 176.600 -0.024 0.000 0.988 501 E CA 0.979 57.363 56.400 -0.027 0.000 0.811 501 E CB 0.032 29.716 29.700 -0.026 0.000 0.746 501 E HN 0.331 nan 8.360 nan 0.000 0.466 502 Q N 0.825 120.609 119.800 -0.027 0.000 2.016 502 Q HA -0.142 4.196 4.340 -0.003 0.000 0.200 502 Q C 2.101 178.086 176.000 -0.026 0.000 0.978 502 Q CA 1.833 57.620 55.803 -0.026 0.000 0.833 502 Q CB -0.110 28.611 28.738 -0.028 0.000 0.895 502 Q HN 0.355 nan 8.270 nan 0.000 0.427 503 M N -1.865 117.717 119.600 -0.029 0.000 2.279 503 M HA 0.088 4.566 4.480 -0.003 0.000 0.264 503 M C 2.011 178.297 176.300 -0.023 0.000 1.062 503 M CA 1.630 56.913 55.300 -0.028 0.000 1.099 503 M CB -0.710 31.871 32.600 -0.031 0.000 1.394 503 M HN 0.212 nan 8.290 nan 0.000 0.426 504 G N 1.792 110.580 108.800 -0.021 0.000 2.422 504 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.218 504 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.218 504 G C 1.726 176.613 174.900 -0.022 0.000 1.146 504 G CA 0.738 45.827 45.100 -0.020 0.000 0.769 504 G HN 0.508 nan 8.290 nan 0.000 0.547 505 K N 0.386 120.774 120.400 -0.019 0.000 2.057 505 K HA -0.035 4.283 4.320 -0.003 0.000 0.206 505 K C 2.416 179.006 176.600 -0.017 0.000 1.050 505 K CA 1.228 57.505 56.287 -0.017 0.000 0.935 505 K CB -0.160 32.331 32.500 -0.015 0.000 0.715 505 K HN 0.387 nan 8.250 nan 0.000 0.439 506 E N 0.894 121.083 120.200 -0.018 0.000 2.038 506 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 506 E C 2.075 178.663 176.600 -0.021 0.000 1.000 506 E CA 0.889 57.279 56.400 -0.016 0.000 0.803 506 E CB -0.044 29.646 29.700 -0.018 0.000 0.750 506 E HN 0.122 nan 8.360 nan 0.000 0.448 507 L N 0.680 121.885 121.223 -0.030 0.000 2.012 507 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 507 L C 2.581 179.421 176.870 -0.049 0.000 1.073 507 L CA 1.812 56.624 54.840 -0.048 0.000 0.748 507 L CB -1.466 40.560 42.059 -0.054 0.000 0.891 507 L HN 0.143 nan 8.230 nan 0.000 0.431 508 A N -0.389 122.410 122.820 -0.036 0.000 1.917 508 A HA -0.288 4.030 4.320 -0.003 0.000 0.219 508 A C 2.322 179.897 177.584 -0.015 0.000 1.182 508 A CA 2.122 54.143 52.037 -0.027 0.000 0.633 508 A CB -0.585 18.404 19.000 -0.017 0.000 0.819 508 A HN 0.553 nan 8.150 nan 0.000 0.448 509 E N -0.551 119.642 120.200 -0.011 0.000 2.047 509 E HA -0.232 4.117 4.350 -0.003 0.000 0.191 509 E C 2.189 178.789 176.600 0.001 0.000 0.987 509 E CA 1.252 57.651 56.400 -0.002 0.000 0.799 509 E CB -0.180 29.520 29.700 -0.000 0.000 0.752 509 E HN 0.771 nan 8.360 nan 0.000 0.449 510 Q N 0.173 119.969 119.800 -0.007 0.000 2.124 510 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 510 Q C 2.405 178.397 176.000 -0.014 0.000 0.977 510 Q CA 1.067 56.870 55.803 -0.000 0.000 0.850 510 Q CB 0.008 28.741 28.738 -0.008 0.000 0.901 510 Q HN 0.364 nan 8.270 nan 0.000 0.429 511 L N -0.272 120.929 121.223 -0.037 0.000 2.056 511 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 511 L C 2.409 179.309 176.870 0.050 0.000 1.078 511 L CA 1.112 55.943 54.840 -0.016 0.000 0.749 511 L CB -0.764 41.257 42.059 -0.064 0.000 0.901 511 L HN 0.340 nan 8.230 nan 0.000 0.433 512 G N -0.915 107.902 108.800 0.028 0.000 2.442 512 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.219 512 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.219 512 G C 1.559 176.469 174.900 0.017 0.000 1.141 512 G CA 1.406 46.525 45.100 0.031 0.000 0.763 512 G HN 0.287 nan 8.290 nan 0.000 0.554 513 T N 0.715 115.280 114.554 0.018 0.000 2.701 513 T HA -0.090 4.259 4.350 -0.003 0.000 0.263 513 T C 2.584 177.285 174.700 0.002 0.000 1.040 513 T CA 1.272 63.382 62.100 0.016 0.000 1.147 513 T CB -0.363 68.523 68.868 0.029 0.000 0.865 513 T HN 0.052 nan 8.240 nan 0.000 0.426 514 V N 1.643 121.574 119.914 0.027 0.000 2.392 514 V HA -0.186 3.932 4.120 -0.003 0.000 0.249 514 V C 2.513 178.539 176.094 -0.112 0.000 1.059 514 V CA 1.827 64.143 62.300 0.028 0.000 1.051 514 V CB -0.635 31.260 31.823 0.119 0.000 0.658 514 V HN 0.554 nan 8.190 nan 0.000 0.455 515 E N -0.330 119.786 120.200 -0.140 0.000 2.051 515 E HA -0.267 4.081 4.350 -0.003 0.000 0.192 515 E C 2.353 178.557 176.600 -0.660 0.000 0.991 515 E CA 1.354 57.476 56.400 -0.463 0.000 0.799 515 E CB -0.013 29.557 29.700 -0.217 0.000 0.748 515 E HN 0.536 nan 8.360 nan 0.000 0.449 516 Q N 0.320 119.967 119.800 -0.254 0.000 2.050 516 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 516 Q C 2.237 178.176 176.000 -0.101 0.000 0.980 516 Q CA 1.290 57.038 55.803 -0.092 0.000 0.840 516 Q CB -0.514 28.235 28.738 0.018 0.000 0.898 516 Q HN 0.094 nan 8.270 nan 0.000 0.424 517 R N 1.050 121.492 120.500 -0.096 0.000 2.105 517 R HA -0.060 4.278 4.340 -0.003 0.000 0.239 517 R C 2.100 178.358 176.300 -0.071 0.000 1.135 517 R CA 1.187 57.258 56.100 -0.047 0.000 0.967 517 R CB -0.673 29.614 30.300 -0.021 0.000 0.861 517 R HN 0.306 nan 8.270 nan 0.000 0.442 518 I N -0.489 119.953 120.570 -0.214 0.000 2.252 518 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 518 I C 1.497 177.583 176.117 -0.052 0.000 1.102 518 I CA 1.162 62.335 61.300 -0.212 0.000 1.385 518 I CB -0.344 37.376 38.000 -0.466 0.000 1.064 518 I HN 0.146 nan 8.210 nan 0.000 0.414 519 Y N 0.673 120.971 120.300 -0.002 0.000 2.352 519 Y HA -0.179 4.369 4.550 -0.003 0.000 0.292 519 Y C 2.532 178.472 175.900 0.066 0.000 1.136 519 Y CA 0.793 58.931 58.100 0.062 0.000 1.227 519 Y CB -0.803 37.658 38.460 0.003 0.000 0.991 519 Y HN 0.269 nan 8.280 nan 0.000 0.545 520 E N 0.390 120.691 120.200 0.168 0.000 2.072 520 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 520 E C 1.814 178.477 176.600 0.106 0.000 0.982 520 E CA 0.813 57.282 56.400 0.115 0.000 0.803 520 E CB -0.208 29.537 29.700 0.075 0.000 0.755 520 E HN 0.434 nan 8.360 nan 0.000 0.453 521 L N 0.036 121.323 121.223 0.107 0.000 2.395 521 L HA 0.011 4.350 4.340 -0.003 0.000 0.218 521 L C 2.280 179.218 176.870 0.114 0.000 1.130 521 L CA 0.690 55.615 54.840 0.142 0.000 0.826 521 L CB -0.072 42.087 42.059 0.167 0.000 0.941 521 L HN 0.170 nan 8.230 nan 0.000 0.451 522 A N -0.810 122.070 122.820 0.100 0.000 2.169 522 A HA 0.354 4.672 4.320 -0.003 0.000 0.210 522 A C 1.842 179.448 177.584 0.037 0.000 1.168 522 A CA 0.736 52.793 52.037 0.033 0.000 0.813 522 A CB -0.003 19.062 19.000 0.108 0.000 0.861 522 A HN 0.432 nan 8.150 nan 0.000 0.481 523 G N -0.951 107.900 108.800 0.086 0.000 2.179 523 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.260 523 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.260 523 G C 0.041 174.978 174.900 0.062 0.000 0.977 523 G CA 0.829 45.965 45.100 0.061 0.000 0.641 523 G HN 1.458 nan 8.290 nan 0.000 0.533 524 Q N -1.255 118.611 119.800 0.110 0.000 2.687 524 Q HA 0.671 5.009 4.340 -0.003 0.000 0.295 524 Q C -1.400 174.714 176.000 0.189 0.000 0.920 524 Q CA -1.082 54.776 55.803 0.091 0.000 0.766 524 Q CB 0.921 29.680 28.738 0.035 0.000 1.467 524 Q HN 0.282 nan 8.270 nan 0.000 0.415 525 E N 0.810 120.991 120.200 -0.031 0.000 2.204 525 E HA 0.640 4.988 4.350 -0.003 0.000 0.276 525 E C -1.015 175.590 176.600 0.007 0.000 0.974 525 E CA -0.519 55.620 56.400 -0.434 0.000 0.815 525 E CB 1.164 30.368 29.700 -0.826 0.000 1.119 525 E HN 0.458 nan 8.360 nan 0.000 0.393 526 F N -0.646 119.201 119.950 -0.172 0.000 2.779 526 F HA 0.358 4.883 4.527 -0.003 0.000 0.316 526 F C -0.945 174.900 175.800 0.076 0.000 1.164 526 F CA -1.688 56.300 58.000 -0.020 0.000 0.924 526 F CB 0.668 39.678 39.000 0.015 0.000 1.348 526 F HN 0.158 nan 8.300 nan 0.000 0.467 527 N N 1.594 120.352 118.700 0.096 0.000 2.605 527 N HA 0.302 5.040 4.740 -0.003 0.000 0.258 527 N C 0.762 176.271 175.510 -0.002 0.000 1.156 527 N CA -0.113 52.945 53.050 0.013 0.000 1.008 527 N CB -0.147 38.385 38.487 0.075 0.000 1.354 527 N HN 0.723 nan 8.380 nan 0.000 0.509 528 I N 1.395 121.796 120.570 -0.281 0.000 2.315 528 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 528 I C 1.045 177.195 176.117 0.056 0.000 1.125 528 I CA 0.907 62.068 61.300 -0.232 0.000 1.392 528 I CB -0.194 37.428 38.000 -0.630 0.000 1.065 528 I HN 0.490 nan 8.210 nan 0.000 0.424 529 N N 0.178 118.938 118.700 0.101 0.000 2.571 529 N HA -0.062 4.676 4.740 -0.003 0.000 0.189 529 N C 0.579 176.158 175.510 0.115 0.000 1.154 529 N CA 0.318 53.449 53.050 0.136 0.000 0.907 529 N CB 0.036 38.596 38.487 0.121 0.000 0.977 529 N HN 0.067 nan 8.380 nan 0.000 0.449 530 S N 1.204 116.980 115.700 0.126 0.000 2.466 530 S HA 0.240 4.708 4.470 -0.003 0.000 0.313 530 S C -1.669 173.023 174.600 0.152 0.000 1.078 530 S CA -1.815 56.462 58.200 0.129 0.000 1.115 530 S CB 0.646 63.925 63.200 0.131 0.000 1.006 530 S HN 0.047 nan 8.310 nan 0.000 0.487 531 P HA -0.158 nan 4.420 nan 0.000 0.222 531 P C 1.006 178.415 177.300 0.181 0.000 1.142 531 P CA 0.871 64.067 63.100 0.160 0.000 0.788 531 P CB 0.243 32.027 31.700 0.139 0.000 0.767 532 K N 0.281 120.773 120.400 0.152 0.000 2.067 532 K HA -0.078 4.240 4.320 -0.003 0.000 0.203 532 K C 2.298 178.993 176.600 0.158 0.000 1.048 532 K CA 0.888 57.265 56.287 0.150 0.000 0.954 532 K CB -0.093 32.469 32.500 0.103 0.000 0.737 532 K HN 0.048 nan 8.250 nan 0.000 0.444 533 Q N 0.467 120.357 119.800 0.150 0.000 2.123 533 Q HA -0.118 4.220 4.340 -0.003 0.000 0.199 533 Q C 2.128 178.187 176.000 0.099 0.000 0.966 533 Q CA 0.886 56.774 55.803 0.141 0.000 0.845 533 Q CB -0.023 28.846 28.738 0.218 0.000 0.907 533 Q HN 0.211 nan 8.270 nan 0.000 0.439 534 L N 0.624 121.956 121.223 0.181 0.000 2.046 534 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 534 L C 2.098 178.943 176.870 -0.041 0.000 1.077 534 L CA 2.239 57.154 54.840 0.126 0.000 0.747 534 L CB -1.031 41.145 42.059 0.194 0.000 0.896 534 L HN 0.170 nan 8.230 nan 0.000 0.432 535 G N -1.029 107.839 108.800 0.113 0.000 2.440 535 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.218 535 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.218 535 G C 1.541 176.431 174.900 -0.017 0.000 1.154 535 G CA 1.173 46.394 45.100 0.202 0.000 0.767 535 G HN 0.352 nan 8.290 nan 0.000 0.552 536 V N 1.444 121.379 119.914 0.036 0.000 2.295 536 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 536 V C 2.806 178.773 176.094 -0.211 0.000 1.049 536 V CA 1.285 63.566 62.300 -0.031 0.000 1.024 536 V CB -0.348 31.466 31.823 -0.016 0.000 0.648 536 V HN 0.281 nan 8.190 nan 0.000 0.447 537 I N -0.710 119.647 120.570 -0.355 0.000 2.179 537 I HA -0.189 3.979 4.170 -0.003 0.000 0.242 537 I C 2.360 178.203 176.117 -0.458 0.000 1.088 537 I CA 1.694 62.702 61.300 -0.487 0.000 1.357 537 I CB -1.043 36.445 38.000 -0.853 0.000 1.051 537 I HN 0.275 nan 8.210 nan 0.000 0.409 538 L N -0.002 120.885 121.223 -0.561 0.000 1.988 538 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 538 L C 2.095 178.464 176.870 -0.835 0.000 1.071 538 L CA 1.992 56.356 54.840 -0.793 0.000 0.744 538 L CB -0.949 40.406 42.059 -1.174 0.000 0.893 538 L HN 0.087 nan 8.230 nan 0.000 0.433 539 F N -1.516 118.192 119.950 -0.403 0.000 2.765 539 F HA 0.141 4.666 4.527 -0.003 0.000 0.302 539 F C 1.985 177.581 175.800 -0.340 0.000 1.111 539 F CA 0.060 57.773 58.000 -0.478 0.000 1.359 539 F CB -0.244 38.184 39.000 -0.953 0.000 1.097 539 F HN 0.161 nan 8.300 nan 0.000 0.577 540 E N -0.231 119.875 120.200 -0.157 0.000 2.629 540 E HA 0.024 4.373 4.350 -0.003 0.000 0.197 540 E C 1.857 178.402 176.600 -0.091 0.000 0.955 540 E CA -0.080 56.277 56.400 -0.072 0.000 1.191 540 E CB 0.184 29.872 29.700 -0.019 0.000 1.175 540 E HN 0.072 nan 8.360 nan 0.000 0.501 541 K N 1.207 121.525 120.400 -0.137 0.000 2.025 541 K HA -0.025 4.293 4.320 -0.003 0.000 0.207 541 K C 1.863 178.390 176.600 -0.123 0.000 1.049 541 K CA 1.014 57.224 56.287 -0.128 0.000 0.933 541 K CB 0.088 32.486 32.500 -0.170 0.000 0.714 541 K HN 0.053 nan 8.250 nan 0.000 0.438 542 L N 0.760 121.875 121.223 -0.180 0.000 2.591 542 L HA 0.046 4.384 4.340 -0.003 0.000 0.228 542 L C 0.241 177.050 176.870 -0.101 0.000 1.133 542 L CA 0.044 54.794 54.840 -0.151 0.000 0.880 542 L CB 0.140 42.029 42.059 -0.284 0.000 1.033 542 L HN 0.292 nan 8.230 nan 0.000 0.450 543 Q N 0.156 119.892 119.800 -0.108 0.000 2.480 543 Q HA -0.196 4.142 4.340 -0.003 0.000 0.265 543 Q C -0.001 175.950 176.000 -0.082 0.000 1.072 543 Q CA 0.861 56.622 55.803 -0.070 0.000 1.018 543 Q CB -2.084 26.630 28.738 -0.039 0.000 1.433 543 Q HN 0.488 nan 8.270 nan 0.000 0.513 544 L N 1.816 122.967 121.223 -0.120 0.000 2.467 544 L HA 0.184 4.522 4.340 -0.003 0.000 0.270 544 L C -1.213 175.659 176.870 0.003 0.000 1.205 544 L CA -1.275 53.490 54.840 -0.126 0.000 0.828 544 L CB -0.233 41.718 42.059 -0.179 0.000 1.101 544 L HN -0.073 nan 8.230 nan 0.000 0.479 545 P HA 0.072 nan 4.420 nan 0.000 0.275 545 P C -0.792 176.518 177.300 0.018 0.000 1.228 545 P CA -0.291 62.760 63.100 -0.081 0.000 0.786 545 P CB 1.172 32.741 31.700 -0.217 0.000 0.927 546 V N 4.845 124.704 119.914 -0.091 0.000 2.353 546 V HA 0.077 4.195 4.120 -0.003 0.000 0.264 546 V C 1.692 177.714 176.094 -0.118 0.000 1.049 546 V CA 0.054 62.199 62.300 -0.257 0.000 0.896 546 V CB 0.214 31.885 31.823 -0.254 0.000 1.025 546 V HN 0.481 nan 8.190 nan 0.000 0.475 547 L N 3.105 124.282 121.223 -0.077 0.000 2.253 547 L HA 0.268 4.606 4.340 -0.003 0.000 0.205 547 L C 0.729 177.593 176.870 -0.010 0.000 1.078 547 L CA 0.822 55.657 54.840 -0.008 0.000 0.805 547 L CB -0.040 42.047 42.059 0.046 0.000 0.963 547 L HN 0.465 nan 8.230 nan 0.000 0.459 548 K N 1.132 121.511 120.400 -0.035 0.000 2.502 548 K HA 0.437 4.755 4.320 -0.003 0.000 0.257 548 K C -1.190 175.384 176.600 -0.044 0.000 0.938 548 K CA -0.525 55.756 56.287 -0.010 0.000 0.819 548 K CB 2.571 35.091 32.500 0.033 0.000 1.333 548 K HN -0.039 nan 8.250 nan 0.000 0.434 549 K N -0.566 119.820 120.400 -0.023 0.000 2.397 549 K HA 0.414 4.732 4.320 -0.003 0.000 0.253 549 K C -0.014 176.580 176.600 -0.010 0.000 0.932 549 K CA -0.716 55.551 56.287 -0.034 0.000 0.795 549 K CB 1.461 33.928 32.500 -0.055 0.000 1.159 549 K HN 0.614 nan 8.250 nan 0.000 0.424 550 T N -1.245 113.308 114.554 -0.003 0.000 2.788 550 T HA 0.093 4.441 4.350 -0.003 0.000 0.287 550 T C 1.155 175.847 174.700 -0.013 0.000 1.007 550 T CA -0.638 61.468 62.100 0.010 0.000 1.005 550 T CB 1.382 70.267 68.868 0.029 0.000 1.012 550 T HN 0.819 nan 8.240 nan 0.000 0.530 551 K N -0.406 119.992 120.400 -0.003 0.000 2.160 551 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 551 K C 2.062 178.646 176.600 -0.026 0.000 1.047 551 K CA 1.772 58.051 56.287 -0.012 0.000 0.930 551 K CB -0.452 32.046 32.500 -0.003 0.000 0.720 551 K HN 0.749 nan 8.250 nan 0.000 0.450 552 T N -1.707 112.832 114.554 -0.025 0.000 3.014 552 T HA 0.284 4.632 4.350 -0.003 0.000 0.250 552 T C 0.398 175.051 174.700 -0.079 0.000 1.060 552 T CA 0.622 62.699 62.100 -0.038 0.000 1.040 552 T CB 0.539 69.399 68.868 -0.014 0.000 0.971 552 T HN 0.510 nan 8.240 nan 0.000 0.497 553 G N -0.211 108.531 108.800 -0.095 0.000 2.539 553 G HA2 0.325 4.283 3.960 -0.003 0.000 0.138 553 G HA3 0.325 4.283 3.960 -0.003 0.000 0.138 553 G C -1.775 173.019 174.900 -0.177 0.000 1.148 553 G CA -0.801 44.172 45.100 -0.213 0.000 1.057 553 G HN 0.124 nan 8.290 nan 0.000 0.511 554 Y N 1.358 121.648 120.300 -0.016 0.000 2.442 554 Y HA 0.577 5.125 4.550 -0.003 0.000 0.330 554 Y C 1.135 177.039 175.900 0.007 0.000 1.129 554 Y CA -0.161 57.891 58.100 -0.080 0.000 1.365 554 Y CB 1.462 39.948 38.460 0.043 0.000 1.233 554 Y HN 0.332 nan 8.280 nan 0.000 0.529 555 S N 1.709 117.476 115.700 0.112 0.000 2.489 555 S HA 0.270 4.738 4.470 -0.003 0.000 0.277 555 S C 0.564 175.299 174.600 0.225 0.000 1.230 555 S CA -0.279 57.998 58.200 0.128 0.000 1.053 555 S CB -0.002 63.240 63.200 0.069 0.000 0.955 555 S HN 0.807 nan 8.310 nan 0.000 0.488 556 T N 0.997 115.687 114.554 0.227 0.000 3.331 556 T HA 0.307 4.655 4.350 -0.003 0.000 0.282 556 T C 0.429 175.226 174.700 0.162 0.000 1.010 556 T CA -0.302 61.942 62.100 0.240 0.000 0.928 556 T CB -0.562 68.444 68.868 0.230 0.000 1.154 556 T HN 0.608 nan 8.240 nan 0.000 0.516 557 S N 0.601 116.382 115.700 0.136 0.000 2.584 557 S HA 0.572 5.040 4.470 -0.003 0.000 0.270 557 S C 1.895 176.554 174.600 0.098 0.000 1.346 557 S CA -0.255 58.007 58.200 0.104 0.000 1.018 557 S CB 0.823 64.075 63.200 0.087 0.000 0.899 557 S HN 0.541 nan 8.310 nan 0.000 0.542 558 A N 1.719 124.587 122.820 0.080 0.000 1.940 558 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 558 A C 1.965 179.588 177.584 0.065 0.000 1.176 558 A CA 1.744 53.823 52.037 0.071 0.000 0.631 558 A CB -1.155 17.878 19.000 0.055 0.000 0.814 558 A HN 1.000 nan 8.150 nan 0.000 0.446 559 D N 0.037 120.471 120.400 0.057 0.000 2.144 559 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 559 D C 1.853 178.193 176.300 0.067 0.000 0.984 559 D CA 1.619 55.648 54.000 0.048 0.000 0.834 559 D CB -0.791 40.030 40.800 0.034 0.000 0.955 559 D HN 0.295 nan 8.370 nan 0.000 0.465 560 V N 1.368 121.336 119.914 0.089 0.000 2.283 560 V HA -0.184 3.934 4.120 -0.003 0.000 0.243 560 V C 2.888 179.063 176.094 0.136 0.000 1.039 560 V CA 0.981 63.350 62.300 0.116 0.000 1.016 560 V CB -0.594 31.315 31.823 0.143 0.000 0.650 560 V HN 0.151 nan 8.190 nan 0.000 0.449 561 L N -0.174 121.127 121.223 0.130 0.000 2.042 561 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 561 L C 2.569 179.501 176.870 0.102 0.000 1.076 561 L CA 1.798 56.709 54.840 0.118 0.000 0.749 561 L CB -0.799 41.319 42.059 0.099 0.000 0.893 561 L HN 0.398 nan 8.230 nan 0.000 0.432 562 E N 0.409 120.659 120.200 0.082 0.000 2.130 562 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 562 E C 2.089 178.731 176.600 0.069 0.000 0.998 562 E CA 1.380 57.817 56.400 0.063 0.000 0.806 562 E CB -0.042 29.684 29.700 0.045 0.000 0.738 562 E HN 0.473 nan 8.360 nan 0.000 0.459 563 K N 0.100 120.555 120.400 0.092 0.000 2.366 563 K HA 0.004 4.322 4.320 -0.003 0.000 0.198 563 K C 1.798 178.508 176.600 0.183 0.000 1.044 563 K CA 0.501 56.854 56.287 0.111 0.000 0.973 563 K CB 0.217 32.787 32.500 0.117 0.000 0.767 563 K HN 0.142 nan 8.250 nan 0.000 0.475 564 L N -0.141 121.206 121.223 0.207 0.000 2.529 564 L HA 0.137 4.475 4.340 -0.003 0.000 0.223 564 L C 2.336 179.353 176.870 0.244 0.000 1.113 564 L CA 0.001 55.034 54.840 0.322 0.000 0.861 564 L CB -0.337 41.861 42.059 0.231 0.000 1.012 564 L HN 0.073 nan 8.230 nan 0.000 0.461 565 A N 1.980 124.876 122.820 0.126 0.000 1.915 565 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 565 A C 0.140 177.745 177.584 0.035 0.000 1.198 565 A CA 2.200 54.282 52.037 0.075 0.000 0.647 565 A CB -1.924 17.100 19.000 0.040 0.000 0.825 565 A HN 0.318 nan 8.150 nan 0.000 0.456 566 P HA -0.162 nan 4.420 nan 0.000 0.222 566 P C 0.845 178.036 177.300 -0.182 0.000 1.147 566 P CA 1.208 64.210 63.100 -0.163 0.000 0.790 566 P CB -0.259 31.276 31.700 -0.276 0.000 0.780 567 Y N -1.366 118.957 120.300 0.038 0.000 2.263 567 Y HA 0.007 4.555 4.550 -0.003 0.000 0.292 567 Y C 1.787 177.732 175.900 0.075 0.000 1.130 567 Y CA 1.057 59.186 58.100 0.049 0.000 1.179 567 Y CB -0.323 38.174 38.460 0.062 0.000 0.998 567 Y HN 0.097 nan 8.280 nan 0.000 0.532 568 H N -0.924 118.219 119.070 0.121 0.000 3.038 568 H HA 0.128 4.682 4.556 -0.003 0.000 0.362 568 H C 0.155 175.499 175.328 0.027 0.000 1.167 568 H CA -0.557 55.524 56.048 0.056 0.000 1.197 568 H CB 1.715 31.498 29.762 0.036 0.000 1.840 568 H HN 0.204 nan 8.280 nan 0.000 0.540 569 E N 3.722 123.996 120.200 0.124 0.000 2.409 569 E HA -0.081 4.267 4.350 -0.003 0.000 0.198 569 E C 1.491 178.217 176.600 0.211 0.000 1.024 569 E CA 0.567 57.042 56.400 0.126 0.000 0.861 569 E CB 0.253 29.965 29.700 0.019 0.000 0.788 569 E HN 0.620 nan 8.360 nan 0.000 0.521 570 I N -0.204 120.596 120.570 0.382 0.000 2.439 570 I HA -0.213 3.955 4.170 -0.003 0.000 0.251 570 I C 1.848 178.002 176.117 0.061 0.000 1.139 570 I CA 0.465 61.839 61.300 0.123 0.000 1.438 570 I CB 0.166 38.115 38.000 -0.084 0.000 1.085 570 I HN 0.033 nan 8.210 nan 0.000 0.427 571 V N 2.304 122.262 119.914 0.072 0.000 2.252 571 V HA -0.340 3.778 4.120 -0.003 0.000 0.249 571 V C 2.464 178.599 176.094 0.068 0.000 1.056 571 V CA 2.495 64.828 62.300 0.055 0.000 1.022 571 V CB -1.202 30.666 31.823 0.075 0.000 0.641 571 V HN 0.637 nan 8.190 nan 0.000 0.445 572 E N 0.466 120.707 120.200 0.069 0.000 2.118 572 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 572 E C 1.897 178.549 176.600 0.087 0.000 0.992 572 E CA 1.767 58.203 56.400 0.061 0.000 0.804 572 E CB -0.505 29.214 29.700 0.032 0.000 0.741 572 E HN 0.631 nan 8.360 nan 0.000 0.458 573 N N 0.758 119.508 118.700 0.084 0.000 2.216 573 N HA -0.052 4.686 4.740 -0.003 0.000 0.183 573 N C 2.015 177.600 175.510 0.125 0.000 1.017 573 N CA 1.125 54.239 53.050 0.107 0.000 0.861 573 N CB -0.046 38.474 38.487 0.055 0.000 0.986 573 N HN 0.304 nan 8.380 nan 0.000 0.428 574 I N 1.106 121.728 120.570 0.087 0.000 2.315 574 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 574 I C 2.150 178.362 176.117 0.160 0.000 1.117 574 I CA 0.659 62.017 61.300 0.098 0.000 1.404 574 I CB -0.101 37.935 38.000 0.061 0.000 1.071 574 I HN 0.042 nan 8.210 nan 0.000 0.419 575 L N -0.195 121.109 121.223 0.136 0.000 2.017 575 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 575 L C 2.750 179.718 176.870 0.163 0.000 1.073 575 L CA 1.462 56.380 54.840 0.130 0.000 0.745 575 L CB -0.803 41.319 42.059 0.105 0.000 0.894 575 L HN 0.293 nan 8.230 nan 0.000 0.432 576 H N -1.117 117.993 119.070 0.066 0.000 2.387 576 H HA -0.254 4.300 4.556 -0.003 0.000 0.299 576 H C 2.001 177.365 175.328 0.061 0.000 1.090 576 H CA 1.733 57.810 56.048 0.049 0.000 1.332 576 H CB -0.183 29.605 29.762 0.042 0.000 1.386 576 H HN 0.335 nan 8.280 nan 0.000 0.516 577 Y N 0.665 120.936 120.300 -0.049 0.000 2.200 577 Y HA -0.151 4.397 4.550 -0.003 0.000 0.290 577 Y C 2.540 178.386 175.900 -0.090 0.000 1.137 577 Y CA 1.632 59.659 58.100 -0.123 0.000 1.163 577 Y CB -0.172 38.229 38.460 -0.098 0.000 0.988 577 Y HN 0.017 nan 8.280 nan 0.000 0.518 578 R N 0.527 121.050 120.500 0.039 0.000 2.083 578 R HA -0.215 4.123 4.340 -0.003 0.000 0.237 578 R C 2.512 178.758 176.300 -0.091 0.000 1.137 578 R CA 2.002 58.091 56.100 -0.017 0.000 0.951 578 R CB -0.770 29.572 30.300 0.069 0.000 0.851 578 R HN 0.555 nan 8.270 nan 0.000 0.434 579 Q N 0.288 120.056 119.800 -0.053 0.000 1.985 579 Q HA -0.215 4.123 4.340 -0.003 0.000 0.207 579 Q C 2.015 177.948 176.000 -0.112 0.000 0.996 579 Q CA 2.133 57.909 55.803 -0.045 0.000 0.851 579 Q CB -0.261 28.483 28.738 0.010 0.000 0.921 579 Q HN 0.361 nan 8.270 nan 0.000 0.418 580 L N -0.102 120.986 121.223 -0.225 0.000 2.013 580 L HA -0.181 4.158 4.340 -0.003 0.000 0.212 580 L C 2.531 179.259 176.870 -0.236 0.000 1.073 580 L CA 1.277 55.970 54.840 -0.245 0.000 0.753 580 L CB -0.958 40.884 42.059 -0.362 0.000 0.890 580 L HN 0.476 nan 8.230 nan 0.000 0.432 581 G N -0.109 108.471 108.800 -0.366 0.000 2.432 581 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 581 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 581 G C 1.656 176.452 174.900 -0.175 0.000 1.135 581 G CA 0.938 45.828 45.100 -0.349 0.000 0.767 581 G HN 0.218 nan 8.290 nan 0.000 0.550 582 K N 0.496 120.829 120.400 -0.112 0.000 2.025 582 K HA 0.105 4.423 4.320 -0.003 0.000 0.207 582 K C 2.438 179.062 176.600 0.040 0.000 1.049 582 K CA 0.889 57.160 56.287 -0.027 0.000 0.933 582 K CB -0.562 31.960 32.500 0.037 0.000 0.714 582 K HN 0.329 nan 8.250 nan 0.000 0.438 583 L N 0.360 121.636 121.223 0.088 0.000 2.046 583 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 583 L C 2.703 179.627 176.870 0.090 0.000 1.077 583 L CA 1.502 56.456 54.840 0.190 0.000 0.747 583 L CB -0.594 41.518 42.059 0.089 0.000 0.896 583 L HN 0.314 nan 8.230 nan 0.000 0.432 584 Q N 0.186 119.980 119.800 -0.010 0.000 2.020 584 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 584 Q C 2.299 178.274 176.000 -0.042 0.000 0.982 584 Q CA 2.393 58.175 55.803 -0.034 0.000 0.838 584 Q CB -0.116 28.575 28.738 -0.078 0.000 0.899 584 Q HN 0.345 nan 8.270 nan 0.000 0.423 585 S N -0.816 114.842 115.700 -0.071 0.000 2.357 585 S HA -0.075 4.394 4.470 -0.003 0.000 0.221 585 S C 1.939 176.469 174.600 -0.117 0.000 1.031 585 S CA 1.504 59.655 58.200 -0.082 0.000 0.982 585 S CB -0.449 62.700 63.200 -0.086 0.000 0.853 585 S HN 0.506 nan 8.310 nan 0.000 0.458 586 T N 0.552 114.986 114.554 -0.200 0.000 2.852 586 T HA 0.071 4.419 4.350 -0.003 0.000 0.256 586 T C 1.154 175.590 174.700 -0.440 0.000 1.038 586 T CA 0.907 62.767 62.100 -0.399 0.000 1.141 586 T CB -0.283 68.163 68.868 -0.703 0.000 0.869 586 T HN 0.406 nan 8.240 nan 0.000 0.439 587 Y N -0.118 120.194 120.300 0.019 0.000 2.462 587 Y HA 0.468 5.016 4.550 -0.003 0.000 0.261 587 Y C 1.657 177.576 175.900 0.033 0.000 1.146 587 Y CA -0.480 57.647 58.100 0.046 0.000 1.283 587 Y CB -0.136 38.355 38.460 0.050 0.000 1.090 587 Y HN 0.200 nan 8.280 nan 0.000 0.526 588 I N -1.058 119.572 120.570 0.101 0.000 3.523 588 I HA -0.037 4.131 4.170 -0.003 0.000 0.244 588 I C 1.766 177.889 176.117 0.011 0.000 1.110 588 I CA 0.318 61.649 61.300 0.051 0.000 1.517 588 I CB 0.120 38.136 38.000 0.028 0.000 1.505 588 I HN -0.045 nan 8.210 nan 0.000 0.460 589 E N 1.389 121.582 120.200 -0.010 0.000 2.072 589 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 589 E C 2.127 178.712 176.600 -0.025 0.000 0.985 589 E CA 1.328 57.715 56.400 -0.022 0.000 0.801 589 E CB -0.288 29.394 29.700 -0.030 0.000 0.750 589 E HN 0.564 nan 8.360 nan 0.000 0.452 590 G N 1.394 110.171 108.800 -0.039 0.000 2.408 590 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 590 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 590 G C 1.548 176.440 174.900 -0.014 0.000 1.150 590 G CA 0.351 45.424 45.100 -0.045 0.000 0.776 590 G HN 0.089 nan 8.290 nan 0.000 0.542 591 L N 0.364 121.596 121.223 0.014 0.000 2.072 591 L HA 0.247 4.585 4.340 -0.003 0.000 0.205 591 L C 2.711 179.582 176.870 0.000 0.000 1.079 591 L CA 1.110 55.975 54.840 0.042 0.000 0.752 591 L CB -0.494 41.623 42.059 0.096 0.000 0.906 591 L HN 0.172 nan 8.230 nan 0.000 0.436 592 L N -0.666 120.549 121.223 -0.013 0.000 2.127 592 L HA -0.263 4.075 4.340 -0.003 0.000 0.211 592 L C 2.460 179.317 176.870 -0.022 0.000 1.089 592 L CA 1.336 56.160 54.840 -0.026 0.000 0.757 592 L CB -0.557 41.487 42.059 -0.025 0.000 0.899 592 L HN 0.263 nan 8.230 nan 0.000 0.434 593 K N -0.302 120.087 120.400 -0.018 0.000 2.147 593 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 593 K C 1.656 178.247 176.600 -0.016 0.000 1.049 593 K CA 1.522 57.798 56.287 -0.018 0.000 0.936 593 K CB -0.053 32.435 32.500 -0.019 0.000 0.722 593 K HN 0.369 nan 8.250 nan 0.000 0.446 594 V N -2.201 117.706 119.914 -0.012 0.000 3.621 594 V HA 0.151 4.269 4.120 -0.003 0.000 0.285 594 V C 0.552 176.644 176.094 -0.005 0.000 1.346 594 V CA -0.502 61.794 62.300 -0.008 0.000 1.104 594 V CB 0.066 31.888 31.823 -0.001 0.000 0.913 594 V HN -0.194 nan 8.190 nan 0.000 0.432 595 V N 2.969 122.874 119.914 -0.015 0.000 2.614 595 V HA 0.311 4.430 4.120 -0.003 0.000 0.291 595 V C 0.772 176.866 176.094 0.000 0.000 1.049 595 V CA -0.409 61.879 62.300 -0.020 0.000 1.038 595 V CB 0.798 32.593 31.823 -0.046 0.000 0.980 595 V HN 0.493 nan 8.190 nan 0.000 0.481 596 R N 7.180 127.699 120.500 0.032 0.000 2.288 596 R HA 0.162 4.501 4.340 -0.003 0.000 0.330 596 R C -1.457 174.857 176.300 0.023 0.000 1.069 596 R CA -1.591 54.537 56.100 0.047 0.000 0.941 596 R CB 0.608 30.986 30.300 0.129 0.000 0.998 596 R HN 0.533 nan 8.270 nan 0.000 0.452 597 P HA -0.214 nan 4.420 nan 0.000 0.218 597 P C 0.429 177.732 177.300 0.005 0.000 1.146 597 P CA 1.401 64.500 63.100 -0.001 0.000 0.813 597 P CB 0.292 31.989 31.700 -0.006 0.000 0.778 598 D N -0.309 120.103 120.400 0.019 0.000 2.183 598 D HA -0.083 4.555 4.640 -0.003 0.000 0.205 598 D C 1.570 177.883 176.300 0.021 0.000 0.962 598 D CA 1.847 55.861 54.000 0.023 0.000 0.849 598 D CB -1.220 39.602 40.800 0.038 0.000 0.978 598 D HN 0.274 nan 8.370 nan 0.000 0.488 599 T N -3.481 111.094 114.554 0.036 0.000 2.985 599 T HA 0.147 4.496 4.350 -0.003 0.000 0.254 599 T C 0.665 175.359 174.700 -0.010 0.000 1.021 599 T CA -0.386 61.725 62.100 0.018 0.000 0.957 599 T CB 0.269 69.168 68.868 0.051 0.000 1.047 599 T HN -0.156 nan 8.240 nan 0.000 0.511 600 K N 0.942 121.337 120.400 -0.007 0.000 3.069 600 K HA -0.121 4.197 4.320 -0.003 0.000 0.267 600 K C -0.508 176.054 176.600 -0.064 0.000 1.082 600 K CA 0.745 57.010 56.287 -0.037 0.000 0.782 600 K CB -1.834 30.637 32.500 -0.048 0.000 1.230 600 K HN 0.598 nan 8.250 nan 0.000 0.488 601 K N 0.085 120.454 120.400 -0.052 0.000 2.208 601 K HA 0.560 4.878 4.320 -0.003 0.000 0.247 601 K C 0.197 176.699 176.600 -0.163 0.000 0.953 601 K CA -0.880 55.317 56.287 -0.149 0.000 0.837 601 K CB 2.196 34.554 32.500 -0.237 0.000 1.131 601 K HN 0.025 nan 8.250 nan 0.000 0.431 602 V N -0.870 118.902 119.914 -0.237 0.000 2.483 602 V HA 0.434 4.553 4.120 -0.003 0.000 0.295 602 V C -0.561 175.316 176.094 -0.361 0.000 1.035 602 V CA -0.625 61.581 62.300 -0.156 0.000 0.896 602 V CB 1.455 33.261 31.823 -0.028 0.000 0.986 602 V HN 0.726 nan 8.190 nan 0.000 0.447 603 H N 2.421 121.403 119.070 -0.145 0.000 2.736 603 H HA 0.364 4.918 4.556 -0.003 0.000 0.271 603 H C 0.291 175.474 175.328 -0.241 0.000 1.184 603 H CA -0.179 55.691 56.048 -0.297 0.000 1.378 603 H CB 1.584 30.943 29.762 -0.672 0.000 1.428 603 H HN 0.895 nan 8.280 nan 0.000 0.500 604 T N 2.474 116.973 114.554 -0.092 0.000 2.748 604 T HA 0.309 4.657 4.350 -0.003 0.000 0.304 604 T C 0.570 175.225 174.700 -0.075 0.000 1.041 604 T CA -0.237 61.771 62.100 -0.152 0.000 1.033 604 T CB 0.314 68.955 68.868 -0.379 0.000 0.995 604 T HN 0.418 nan 8.240 nan 0.000 0.536 605 I N 2.882 123.355 120.570 -0.161 0.000 2.410 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.286 605 I C -0.966 175.073 176.117 -0.131 0.000 1.009 605 I CA -0.743 60.508 61.300 -0.082 0.000 1.111 605 I CB 1.371 39.266 38.000 -0.175 0.000 1.262 605 I HN 0.529 nan 8.210 nan 0.000 0.443 606 F N 4.915 124.942 119.950 0.129 0.000 2.421 606 F HA 0.231 4.756 4.527 -0.003 0.000 0.358 606 F C 0.900 176.742 175.800 0.068 0.000 1.115 606 F CA -0.410 57.644 58.000 0.089 0.000 1.160 606 F CB 0.358 39.407 39.000 0.082 0.000 1.123 606 F HN 0.407 nan 8.300 nan 0.000 0.508 607 N N 3.738 122.565 118.700 0.212 0.000 2.401 607 N HA -0.002 4.736 4.740 -0.003 0.000 0.255 607 N C 0.623 176.162 175.510 0.048 0.000 1.110 607 N CA 0.218 53.330 53.050 0.104 0.000 0.949 607 N CB 0.852 39.380 38.487 0.069 0.000 1.110 607 N HN 0.788 nan 8.380 nan 0.000 0.490 608 Q N 2.823 122.605 119.800 -0.031 0.000 2.425 608 Q HA 0.174 4.512 4.340 -0.003 0.000 0.204 608 Q C -0.223 175.483 176.000 -0.490 0.000 0.933 608 Q CA 0.242 55.963 55.803 -0.136 0.000 0.939 608 Q CB 0.340 29.025 28.738 -0.089 0.000 1.044 608 Q HN 0.617 nan 8.270 nan 0.000 0.513 609 A N 0.550 123.026 122.820 -0.574 0.000 3.105 609 A HA 0.319 4.637 4.320 -0.003 0.000 0.297 609 A C -0.016 177.214 177.584 -0.590 0.000 0.977 609 A CA -0.293 51.047 52.037 -1.161 0.000 1.020 609 A CB 0.318 18.955 19.000 -0.605 0.000 1.098 609 A HN 0.388 nan 8.150 nan 0.000 0.497 610 L N -0.237 120.789 121.223 -0.329 0.000 2.691 610 L HA 0.304 4.642 4.340 -0.003 0.000 0.185 610 L C 1.270 178.266 176.870 0.210 0.000 1.081 610 L CA 1.766 56.625 54.840 0.031 0.000 0.865 610 L CB 0.028 42.114 42.059 0.044 0.000 1.370 610 L HN 0.359 nan 8.230 nan 0.000 0.488 611 T N -1.582 113.101 114.554 0.214 0.000 2.903 611 T HA -0.000 4.348 4.350 -0.003 0.000 0.314 611 T C 0.719 175.596 174.700 0.294 0.000 1.078 611 T CA -0.055 62.187 62.100 0.236 0.000 1.114 611 T CB 0.546 69.532 68.868 0.198 0.000 0.987 611 T HN 0.398 nan 8.240 nan 0.000 0.548 612 Q N 0.761 120.676 119.800 0.192 0.000 2.403 612 Q HA 0.014 4.352 4.340 -0.003 0.000 0.203 612 Q C 1.862 177.913 176.000 0.086 0.000 0.932 612 Q CA 1.017 56.902 55.803 0.136 0.000 0.945 612 Q CB 0.190 29.003 28.738 0.125 0.000 1.045 612 Q HN 1.031 nan 8.270 nan 0.000 0.511 613 T N -5.413 109.204 114.554 0.105 0.000 3.001 613 T HA 0.304 4.652 4.350 -0.003 0.000 0.251 613 T C 1.297 176.042 174.700 0.075 0.000 1.040 613 T CA 0.614 62.753 62.100 0.066 0.000 0.985 613 T CB 0.906 69.808 68.868 0.056 0.000 1.011 613 T HN 0.285 nan 8.240 nan 0.000 0.509 614 G N 1.570 110.461 108.800 0.151 0.000 2.179 614 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 614 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 614 G C 0.221 175.231 174.900 0.183 0.000 0.990 614 G CA -0.352 44.857 45.100 0.182 0.000 0.646 614 G HN 0.621 nan 8.290 nan 0.000 0.517 615 R N -0.202 120.400 120.500 0.170 0.000 2.707 615 R HA 0.622 4.960 4.340 -0.003 0.000 0.270 615 R C 0.783 177.205 176.300 0.204 0.000 1.083 615 R CA -0.227 55.987 56.100 0.190 0.000 1.182 615 R CB 0.420 30.830 30.300 0.183 0.000 1.084 615 R HN 0.272 nan 8.270 nan 0.000 0.528 616 L N 0.283 121.637 121.223 0.218 0.000 2.416 616 L HA 0.365 4.703 4.340 -0.003 0.000 0.262 616 L C 0.475 177.512 176.870 0.278 0.000 1.093 616 L CA -0.398 54.556 54.840 0.189 0.000 0.801 616 L CB 1.465 43.592 42.059 0.112 0.000 1.191 616 L HN 0.708 nan 8.230 nan 0.000 0.459 617 S N -0.379 115.479 115.700 0.262 0.000 2.599 617 S HA 0.702 5.170 4.470 -0.003 0.000 0.294 617 S C -0.814 173.939 174.600 0.255 0.000 1.094 617 S CA -0.680 57.672 58.200 0.253 0.000 0.931 617 S CB 2.044 65.352 63.200 0.179 0.000 1.093 617 S HN 0.562 nan 8.310 nan 0.000 0.488 618 S N 0.805 116.605 115.700 0.168 0.000 2.536 618 S HA 0.840 5.308 4.470 -0.003 0.000 0.287 618 S C -0.778 173.819 174.600 -0.005 0.000 1.101 618 S CA -0.198 58.014 58.200 0.019 0.000 0.950 618 S CB 1.255 64.443 63.200 -0.021 0.000 1.056 618 S HN 1.422 nan 8.310 nan 0.000 0.481 619 T N 0.452 114.966 114.554 -0.065 0.000 2.883 619 T HA 0.614 4.963 4.350 -0.003 0.000 0.301 619 T C -0.843 173.827 174.700 -0.050 0.000 1.158 619 T CA -0.818 61.263 62.100 -0.032 0.000 1.007 619 T CB 1.101 69.961 68.868 -0.014 0.000 1.186 619 T HN 0.718 nan 8.240 nan 0.000 0.499 620 E N 1.219 121.405 120.200 -0.023 0.000 2.197 620 E HA -0.134 4.214 4.350 -0.003 0.000 0.184 620 E C -2.371 174.221 176.600 -0.014 0.000 1.439 620 E CA 0.228 56.617 56.400 -0.018 0.000 0.688 620 E CB -1.020 28.664 29.700 -0.027 0.000 1.090 620 E HN 0.603 nan 8.360 nan 0.000 0.341 621 P HA 0.112 nan 4.420 nan 0.000 0.286 621 P C -0.652 176.663 177.300 0.025 0.000 1.292 621 P CA -0.688 62.433 63.100 0.034 0.000 0.842 621 P CB 0.852 32.609 31.700 0.095 0.000 1.207 622 N N 1.259 119.994 118.700 0.058 0.000 2.415 622 N HA 0.063 4.801 4.740 -0.003 0.000 0.246 622 N C 0.349 175.936 175.510 0.127 0.000 1.078 622 N CA -0.082 53.012 53.050 0.072 0.000 0.942 622 N CB -0.520 38.023 38.487 0.094 0.000 1.140 622 N HN 0.177 nan 8.380 nan 0.000 0.501 623 L N 2.837 124.116 121.223 0.094 0.000 2.629 623 L HA 0.172 4.510 4.340 -0.003 0.000 0.230 623 L C 1.032 178.017 176.870 0.192 0.000 1.151 623 L CA 0.576 55.503 54.840 0.144 0.000 0.924 623 L CB -0.719 41.385 42.059 0.074 0.000 1.137 623 L HN 0.650 nan 8.230 nan 0.000 0.457 624 Q N 0.482 120.381 119.800 0.164 0.000 2.247 624 Q HA 0.090 4.428 4.340 -0.003 0.000 0.204 624 Q C 0.447 176.553 176.000 0.176 0.000 0.872 624 Q CA -0.006 55.886 55.803 0.147 0.000 0.951 624 Q CB 0.426 29.213 28.738 0.080 0.000 1.099 624 Q HN 0.475 nan 8.270 nan 0.000 0.501 625 N N -0.390 118.416 118.700 0.178 0.000 2.475 625 N HA 0.064 4.802 4.740 -0.003 0.000 0.272 625 N C -0.601 174.973 175.510 0.107 0.000 1.482 625 N CA -0.223 52.927 53.050 0.167 0.000 0.863 625 N CB 0.363 38.981 38.487 0.217 0.000 1.400 625 N HN -0.061 nan 8.380 nan 0.000 0.489 626 I N 1.767 122.321 120.570 -0.026 0.000 2.533 626 I HA 0.266 4.435 4.170 -0.003 0.000 0.284 626 I C -1.793 174.066 176.117 -0.430 0.000 1.109 626 I CA -1.832 59.293 61.300 -0.291 0.000 1.412 626 I CB -0.079 37.687 38.000 -0.391 0.000 1.396 626 I HN -0.096 nan 8.210 nan 0.000 0.543 627 P HA 0.043 nan 4.420 nan 0.000 0.266 627 P C 0.646 177.758 177.300 -0.314 0.000 1.180 627 P CA 0.565 63.416 63.100 -0.414 0.000 0.765 627 P CB 1.004 32.429 31.700 -0.459 0.000 0.806 628 I N 0.294 120.734 120.570 -0.216 0.000 5.409 628 I HA 0.009 4.177 4.170 -0.003 0.000 0.367 628 I C 1.484 177.522 176.117 -0.132 0.000 1.127 628 I CA -0.061 61.120 61.300 -0.199 0.000 1.619 628 I CB 0.287 38.151 38.000 -0.226 0.000 2.019 628 I HN 0.064 nan 8.210 nan 0.000 0.684 629 R N 1.669 122.110 120.500 -0.099 0.000 2.070 629 R HA 0.117 4.455 4.340 -0.003 0.000 0.232 629 R C 0.663 176.927 176.300 -0.060 0.000 1.138 629 R CA 1.177 57.236 56.100 -0.069 0.000 0.936 629 R CB -0.958 29.312 30.300 -0.051 0.000 0.839 629 R HN 0.282 nan 8.270 nan 0.000 0.429 630 L N 1.786 122.978 121.223 -0.053 0.000 2.292 630 L HA 0.132 4.470 4.340 -0.003 0.000 0.284 630 L C 1.683 178.537 176.870 -0.027 0.000 1.065 630 L CA -0.494 54.327 54.840 -0.032 0.000 0.806 630 L CB 1.343 43.392 42.059 -0.017 0.000 1.175 630 L HN 0.035 nan 8.230 nan 0.000 0.431 631 E N 2.196 122.390 120.200 -0.010 0.000 2.070 631 E HA -0.257 4.092 4.350 -0.003 0.000 0.197 631 E C 1.585 178.201 176.600 0.026 0.000 1.004 631 E CA 1.930 58.342 56.400 0.021 0.000 0.805 631 E CB 0.164 29.880 29.700 0.025 0.000 0.744 631 E HN 0.656 nan 8.360 nan 0.000 0.451 632 E N -1.027 119.180 120.200 0.012 0.000 2.085 632 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 632 E C 2.006 178.597 176.600 -0.015 0.000 0.994 632 E CA 1.061 57.465 56.400 0.006 0.000 0.801 632 E CB -0.350 29.365 29.700 0.025 0.000 0.743 632 E HN 0.464 nan 8.360 nan 0.000 0.453 633 G N 0.696 109.476 108.800 -0.033 0.000 2.453 633 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 633 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 633 G C 1.492 176.330 174.900 -0.103 0.000 1.147 633 G CA 0.231 45.282 45.100 -0.083 0.000 0.802 633 G HN 0.070 nan 8.290 nan 0.000 0.535 634 R N 0.676 121.144 120.500 -0.054 0.000 2.127 634 R HA -0.037 4.301 4.340 -0.003 0.000 0.238 634 R C 2.241 178.615 176.300 0.123 0.000 1.134 634 R CA 1.337 57.433 56.100 -0.007 0.000 0.975 634 R CB -0.195 30.127 30.300 0.037 0.000 0.865 634 R HN 0.219 nan 8.270 nan 0.000 0.447 635 K N 0.214 120.643 120.400 0.049 0.000 2.360 635 K HA -0.112 4.206 4.320 -0.003 0.000 0.201 635 K C 1.751 178.301 176.600 -0.082 0.000 1.046 635 K CA 0.653 56.858 56.287 -0.136 0.000 0.940 635 K CB -0.009 32.392 32.500 -0.166 0.000 0.748 635 K HN 0.236 nan 8.250 nan 0.000 0.465 636 I N 1.116 121.674 120.570 -0.021 0.000 2.361 636 I HA -0.251 3.918 4.170 -0.003 0.000 0.251 636 I C 1.849 178.071 176.117 0.174 0.000 1.133 636 I CA 1.456 62.782 61.300 0.043 0.000 1.413 636 I CB -0.737 37.265 38.000 0.003 0.000 1.073 636 I HN 0.185 nan 8.210 nan 0.000 0.424 637 R N 0.452 121.028 120.500 0.127 0.000 2.285 637 R HA -0.125 4.213 4.340 -0.003 0.000 0.213 637 R C 1.929 178.453 176.300 0.374 0.000 1.068 637 R CA 0.524 56.766 56.100 0.236 0.000 1.004 637 R CB -0.191 30.033 30.300 -0.127 0.000 0.873 637 R HN 0.558 nan 8.270 nan 0.000 0.467 638 Q N -0.063 119.838 119.800 0.168 0.000 2.369 638 Q HA -0.009 4.329 4.340 -0.003 0.000 0.206 638 Q C 1.822 177.892 176.000 0.117 0.000 0.963 638 Q CA 1.020 56.874 55.803 0.084 0.000 0.894 638 Q CB 0.153 28.791 28.738 -0.167 0.000 0.965 638 Q HN 0.331 nan 8.270 nan 0.000 0.475 639 A N 0.230 123.129 122.820 0.132 0.000 2.119 639 A HA 0.016 4.335 4.320 -0.003 0.000 0.216 639 A C 0.179 177.686 177.584 -0.128 0.000 1.152 639 A CA 0.284 52.300 52.037 -0.035 0.000 0.708 639 A CB 0.062 18.975 19.000 -0.146 0.000 0.805 639 A HN 0.166 nan 8.150 nan 0.000 0.460 640 F N 0.447 120.508 119.950 0.184 0.000 2.371 640 F HA 0.469 4.994 4.527 -0.003 0.000 0.363 640 F C 0.333 176.239 175.800 0.177 0.000 1.122 640 F CA -0.735 57.389 58.000 0.207 0.000 1.129 640 F CB 1.354 40.584 39.000 0.382 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.564 121.598 119.914 0.200 0.000 3.126 641 V HA 0.767 4.885 4.120 -0.003 0.000 0.314 641 V C -2.866 173.301 176.094 0.122 0.000 1.138 641 V CA -3.259 59.135 62.300 0.157 0.000 1.034 641 V CB 1.942 33.818 31.823 0.089 0.000 1.075 641 V HN 0.335 nan 8.190 nan 0.000 0.442 642 P HA 0.208 nan 4.420 nan 0.000 0.269 642 P C 0.726 178.031 177.300 0.008 0.000 1.215 642 P CA 0.310 63.484 63.100 0.125 0.000 0.780 642 P CB 0.743 32.573 31.700 0.216 0.000 0.898 643 S N -0.170 115.481 115.700 -0.081 0.000 2.561 643 S HA 0.037 4.505 4.470 -0.003 0.000 0.225 643 S C 0.342 174.745 174.600 -0.329 0.000 0.977 643 S CA 0.430 58.514 58.200 -0.193 0.000 0.926 643 S CB -0.410 62.664 63.200 -0.209 0.000 0.769 643 S HN 0.476 nan 8.310 nan 0.000 0.533 644 E N 1.296 121.228 120.200 -0.448 0.000 2.367 644 E HA 0.410 4.759 4.350 -0.003 0.000 0.273 644 E C -1.093 175.391 176.600 -0.194 0.000 0.903 644 E CA -0.768 55.329 56.400 -0.506 0.000 0.764 644 E CB 2.195 31.217 29.700 -1.129 0.000 1.252 644 E HN 0.350 nan 8.360 nan 0.000 0.446 645 S N 1.296 116.950 115.700 -0.077 0.000 2.562 645 S HA 0.093 4.561 4.470 -0.003 0.000 0.281 645 S C 0.162 174.871 174.600 0.182 0.000 1.333 645 S CA -0.330 57.901 58.200 0.050 0.000 1.052 645 S CB 0.412 63.630 63.200 0.031 0.000 0.884 645 S HN 0.682 nan 8.310 nan 0.000 0.506 646 D N -0.824 119.690 120.400 0.190 0.000 3.090 646 D HA -0.122 4.516 4.640 -0.003 0.000 0.215 646 D C -1.061 175.419 176.300 0.301 0.000 1.140 646 D CA 1.232 55.357 54.000 0.207 0.000 0.937 646 D CB -1.473 39.431 40.800 0.172 0.000 1.108 646 D HN 0.651 nan 8.370 nan 0.000 0.420 647 W N 0.162 121.465 121.300 0.005 0.000 2.655 647 W HA 0.740 5.398 4.660 -0.003 0.000 0.358 647 W C 0.455 176.987 176.519 0.022 0.000 1.100 647 W CA -0.410 56.930 57.345 -0.009 0.000 1.195 647 W CB 0.841 30.288 29.460 -0.023 0.000 1.403 647 W HN -0.182 nan 8.180 nan 0.000 0.589 648 L N 2.944 124.283 121.223 0.194 0.000 2.376 648 L HA 0.488 4.826 4.340 -0.003 0.000 0.258 648 L C -0.717 176.269 176.870 0.194 0.000 1.013 648 L CA -1.338 53.614 54.840 0.187 0.000 0.822 648 L CB 1.800 43.954 42.059 0.158 0.000 1.388 648 L HN 0.010 nan 8.230 nan 0.000 0.413 649 I N 1.572 122.280 120.570 0.229 0.000 2.365 649 I HA 0.272 4.440 4.170 -0.003 0.000 0.291 649 I C -0.643 175.647 176.117 0.288 0.000 1.004 649 I CA 0.029 61.458 61.300 0.216 0.000 1.311 649 I CB 0.987 39.108 38.000 0.202 0.000 1.401 649 I HN 0.326 nan 8.210 nan 0.000 0.491 650 F N 5.988 125.994 119.950 0.094 0.000 2.493 650 F HA 0.724 5.249 4.527 -0.003 0.000 0.329 650 F C -0.430 175.429 175.800 0.098 0.000 1.126 650 F CA -0.653 57.425 58.000 0.130 0.000 0.937 650 F CB 1.507 40.523 39.000 0.028 0.000 1.146 650 F HN 0.491 nan 8.300 nan 0.000 0.442 651 A N 4.671 127.443 122.820 -0.080 0.000 2.356 651 A HA 0.913 5.231 4.320 -0.003 0.000 0.310 651 A C -1.463 176.087 177.584 -0.056 0.000 1.075 651 A CA -0.296 51.768 52.037 0.045 0.000 0.746 651 A CB 0.943 20.036 19.000 0.154 0.000 1.221 651 A HN 1.250 nan 8.150 nan 0.000 0.443 652 A N 3.022 125.890 122.820 0.079 0.000 2.356 652 A HA 0.775 5.093 4.320 -0.003 0.000 0.310 652 A C -1.107 176.480 177.584 0.005 0.000 1.075 652 A CA -0.519 51.553 52.037 0.059 0.000 0.746 652 A CB 0.970 20.066 19.000 0.160 0.000 1.221 652 A HN 0.906 nan 8.150 nan 0.000 0.443 653 D N 1.226 121.618 120.400 -0.012 0.000 2.738 653 D HA 0.395 5.033 4.640 -0.003 0.000 0.237 653 D C -1.351 174.932 176.300 -0.029 0.000 1.123 653 D CA -0.362 53.636 54.000 -0.002 0.000 0.856 653 D CB 0.919 41.770 40.800 0.086 0.000 1.552 653 D HN 0.330 nan 8.370 nan 0.000 0.480 654 Y N 0.518 120.849 120.300 0.051 0.000 2.425 654 Y HA 0.188 4.737 4.550 -0.003 0.000 0.331 654 Y C 1.300 177.211 175.900 0.018 0.000 1.157 654 Y CA 0.114 58.226 58.100 0.020 0.000 1.372 654 Y CB 1.198 39.656 38.460 -0.004 0.000 1.253 654 Y HN 0.305 nan 8.280 nan 0.000 0.536 655 S N 4.598 120.401 115.700 0.172 0.000 2.411 655 S HA 0.146 4.614 4.470 -0.003 0.000 0.294 655 S C -0.330 174.304 174.600 0.056 0.000 1.115 655 S CA -0.663 57.600 58.200 0.105 0.000 1.071 655 S CB -0.022 63.228 63.200 0.083 0.000 0.967 655 S HN 0.715 nan 8.310 nan 0.000 0.488 656 Q N 2.738 122.572 119.800 0.056 0.000 2.451 656 Q HA -0.221 4.117 4.340 -0.003 0.000 0.305 656 Q C 0.654 176.569 176.000 -0.142 0.000 1.345 656 Q CA 0.762 56.565 55.803 0.001 0.000 0.854 656 Q CB -2.170 26.614 28.738 0.077 0.000 1.162 656 Q HN 0.918 nan 8.270 nan 0.000 0.440 657 I N -0.536 119.965 120.570 -0.116 0.000 2.286 657 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 657 I C 1.705 177.668 176.117 -0.256 0.000 1.115 657 I CA 1.709 62.864 61.300 -0.240 0.000 1.392 657 I CB 0.353 38.163 38.000 -0.317 0.000 1.065 657 I HN 0.228 nan 8.210 nan 0.000 0.418 658 E N 0.907 120.990 120.200 -0.194 0.000 2.051 658 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 658 E C 2.120 178.610 176.600 -0.183 0.000 0.991 658 E CA 1.441 57.720 56.400 -0.202 0.000 0.799 658 E CB -0.350 29.210 29.700 -0.234 0.000 0.748 658 E HN 0.481 nan 8.360 nan 0.000 0.449 659 L N 0.158 121.299 121.223 -0.135 0.000 2.141 659 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 659 L C 2.376 179.166 176.870 -0.134 0.000 1.094 659 L CA 0.946 55.769 54.840 -0.030 0.000 0.763 659 L CB -0.175 42.006 42.059 0.203 0.000 0.908 659 L HN 0.053 nan 8.230 nan 0.000 0.437 660 R N -0.843 119.349 120.500 -0.513 0.000 2.075 660 R HA -0.100 4.239 4.340 -0.003 0.000 0.232 660 R C 2.260 178.387 176.300 -0.288 0.000 1.126 660 R CA 0.952 56.636 56.100 -0.693 0.000 0.963 660 R CB -0.340 29.490 30.300 -0.782 0.000 0.858 660 R HN 0.129 nan 8.270 nan 0.000 0.435 661 V N 1.395 121.160 119.914 -0.249 0.000 2.343 661 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 661 V C 2.153 178.176 176.094 -0.119 0.000 1.051 661 V CA 1.523 63.721 62.300 -0.169 0.000 1.036 661 V CB -0.404 31.303 31.823 -0.192 0.000 0.654 661 V HN 0.257 nan 8.190 nan 0.000 0.451 662 L N 1.009 122.139 121.223 -0.154 0.000 2.046 662 L HA -0.091 4.248 4.340 -0.003 0.000 0.208 662 L C 2.439 179.231 176.870 -0.130 0.000 1.077 662 L CA 2.444 57.166 54.840 -0.196 0.000 0.747 662 L CB -1.003 40.970 42.059 -0.144 0.000 0.896 662 L HN 0.214 nan 8.230 nan 0.000 0.432 663 A N -1.242 121.570 122.820 -0.013 0.000 1.908 663 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 663 A C 2.282 179.878 177.584 0.020 0.000 1.181 663 A CA 1.898 53.972 52.037 0.062 0.000 0.627 663 A CB -1.090 18.038 19.000 0.214 0.000 0.818 663 A HN 0.770 nan 8.150 nan 0.000 0.445 664 H N 0.802 119.821 119.070 -0.084 0.000 2.293 664 H HA -0.095 4.459 4.556 -0.003 0.000 0.300 664 H C 1.862 177.130 175.328 -0.100 0.000 1.082 664 H CA 2.195 58.192 56.048 -0.086 0.000 1.308 664 H CB -0.350 29.344 29.762 -0.113 0.000 1.375 664 H HN 0.531 nan 8.280 nan 0.000 0.495 665 I N -1.590 118.846 120.570 -0.224 0.000 2.315 665 I HA 0.002 4.171 4.170 -0.003 0.000 0.248 665 I C 2.374 178.330 176.117 -0.268 0.000 1.117 665 I CA 1.557 62.681 61.300 -0.293 0.000 1.404 665 I CB -0.574 37.261 38.000 -0.275 0.000 1.071 665 I HN 0.314 nan 8.210 nan 0.000 0.419 666 A N 0.388 123.045 122.820 -0.272 0.000 2.123 666 A HA 0.003 4.322 4.320 -0.003 0.000 0.214 666 A C 1.198 178.759 177.584 -0.038 0.000 1.152 666 A CA 0.468 52.440 52.037 -0.109 0.000 0.728 666 A CB -0.564 18.396 19.000 -0.067 0.000 0.814 666 A HN 0.618 nan 8.150 nan 0.000 0.464 667 E N 0.557 120.709 120.200 -0.079 0.000 2.297 667 E HA -0.187 4.162 4.350 -0.003 0.000 0.228 667 E C -0.641 175.969 176.600 0.016 0.000 1.213 667 E CA 0.627 57.000 56.400 -0.045 0.000 0.712 667 E CB -1.288 28.375 29.700 -0.061 0.000 1.202 667 E HN 0.724 nan 8.360 nan 0.000 0.376 668 D N 0.616 121.048 120.400 0.052 0.000 2.325 668 D HA -0.001 4.637 4.640 -0.003 0.000 0.251 668 D C 0.763 177.120 176.300 0.096 0.000 1.196 668 D CA -0.265 53.797 54.000 0.102 0.000 0.866 668 D CB 0.777 41.681 40.800 0.173 0.000 1.101 668 D HN 0.026 nan 8.370 nan 0.000 0.476 669 D N 3.417 123.856 120.400 0.065 0.000 2.123 669 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 669 D C 1.487 177.818 176.300 0.052 0.000 0.992 669 D CA 1.019 55.046 54.000 0.044 0.000 0.833 669 D CB 0.036 40.845 40.800 0.016 0.000 0.954 669 D HN 0.488 nan 8.370 nan 0.000 0.455 670 N N 0.275 119.008 118.700 0.054 0.000 2.106 670 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 670 N C 1.710 177.315 175.510 0.159 0.000 1.029 670 N CA 0.525 53.596 53.050 0.034 0.000 0.848 670 N CB -0.361 38.035 38.487 -0.152 0.000 1.007 670 N HN 0.040 nan 8.380 nan 0.000 0.423 671 L N 0.441 121.841 121.223 0.295 0.000 2.056 671 L HA 0.053 4.391 4.340 -0.003 0.000 0.207 671 L C 2.166 179.112 176.870 0.127 0.000 1.078 671 L CA 1.443 56.391 54.840 0.180 0.000 0.749 671 L CB -0.500 41.624 42.059 0.109 0.000 0.901 671 L HN 0.278 nan 8.230 nan 0.000 0.433 672 M N -1.189 118.503 119.600 0.153 0.000 2.117 672 M HA -0.204 4.274 4.480 -0.003 0.000 0.262 672 M C 2.162 178.536 176.300 0.123 0.000 1.065 672 M CA 1.842 57.242 55.300 0.166 0.000 1.114 672 M CB -0.450 32.216 32.600 0.111 0.000 1.361 672 M HN 0.228 nan 8.290 nan 0.000 0.408 673 E N 0.950 121.191 120.200 0.068 0.000 2.110 673 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 673 E C 1.826 178.430 176.600 0.007 0.000 0.988 673 E CA 1.828 58.249 56.400 0.035 0.000 0.804 673 E CB -0.162 29.545 29.700 0.012 0.000 0.745 673 E HN 0.391 nan 8.360 nan 0.000 0.458 674 A N -0.237 122.555 122.820 -0.046 0.000 1.883 674 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 674 A C 2.027 179.498 177.584 -0.188 0.000 1.186 674 A CA 1.620 53.557 52.037 -0.166 0.000 0.624 674 A CB -0.937 17.884 19.000 -0.299 0.000 0.822 674 A HN 0.377 nan 8.150 nan 0.000 0.444 675 F N -0.389 119.569 119.950 0.013 0.000 2.325 675 F HA 0.034 4.559 4.527 -0.003 0.000 0.299 675 F C 2.440 178.244 175.800 0.007 0.000 1.090 675 F CA 1.036 59.037 58.000 0.001 0.000 1.392 675 F CB -0.331 38.665 39.000 -0.006 0.000 1.053 675 F HN 0.107 nan 8.300 nan 0.000 0.521 676 R N -0.099 120.503 120.500 0.171 0.000 2.148 676 R HA -0.050 4.288 4.340 -0.003 0.000 0.227 676 R C 1.797 178.139 176.300 0.071 0.000 1.103 676 R CA 0.909 57.072 56.100 0.105 0.000 0.983 676 R CB -0.180 30.166 30.300 0.076 0.000 0.874 676 R HN 0.228 nan 8.270 nan 0.000 0.451 677 R N 0.261 120.792 120.500 0.051 0.000 2.317 677 R HA -0.006 4.332 4.340 -0.003 0.000 0.208 677 R C -0.174 176.147 176.300 0.034 0.000 0.914 677 R CA 0.138 56.255 56.100 0.027 0.000 1.060 677 R CB 0.122 30.423 30.300 0.002 0.000 1.015 677 R HN 0.047 nan 8.270 nan 0.000 0.498 678 D N 1.185 121.627 120.400 0.069 0.000 2.689 678 D HA -0.169 4.470 4.640 -0.003 0.000 0.237 678 D C -0.816 175.504 176.300 0.034 0.000 1.148 678 D CA 0.540 54.593 54.000 0.089 0.000 0.656 678 D CB -0.922 39.924 40.800 0.076 0.000 1.050 678 D HN 0.187 nan 8.370 nan 0.000 0.426 679 L N 0.026 121.235 121.223 -0.023 0.000 2.439 679 L HA 0.246 4.585 4.340 -0.003 0.000 0.261 679 L C 1.192 178.020 176.870 -0.069 0.000 1.153 679 L CA -0.568 54.239 54.840 -0.054 0.000 0.808 679 L CB 0.447 42.451 42.059 -0.092 0.000 1.126 679 L HN 0.129 nan 8.230 nan 0.000 0.460 680 D N 1.537 121.908 120.400 -0.049 0.000 2.342 680 D HA -0.030 4.608 4.640 -0.003 0.000 0.260 680 D C 0.807 177.039 176.300 -0.114 0.000 1.278 680 D CA -0.117 53.853 54.000 -0.049 0.000 0.910 680 D CB 1.022 41.822 40.800 -0.001 0.000 1.079 680 D HN 0.403 nan 8.370 nan 0.000 0.496 681 I N 5.471 125.905 120.570 -0.226 0.000 2.454 681 I HA -0.250 3.918 4.170 -0.003 0.000 0.254 681 I C 1.736 177.732 176.117 -0.201 0.000 1.156 681 I CA 1.419 62.531 61.300 -0.313 0.000 1.433 681 I CB -0.209 37.541 38.000 -0.415 0.000 1.082 681 I HN 0.487 nan 8.210 nan 0.000 0.432 682 H N -0.707 118.371 119.070 0.014 0.000 2.372 682 H HA 0.018 4.572 4.556 -0.003 0.000 0.301 682 H C 2.204 177.555 175.328 0.037 0.000 1.065 682 H CA 1.753 57.822 56.048 0.035 0.000 1.364 682 H CB -0.894 28.896 29.762 0.046 0.000 1.406 682 H HN 0.272 nan 8.280 nan 0.000 0.521 683 T N 1.276 115.906 114.554 0.127 0.000 2.746 683 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 683 T C 2.117 176.853 174.700 0.059 0.000 1.039 683 T CA 1.783 63.935 62.100 0.085 0.000 1.142 683 T CB 0.060 68.959 68.868 0.052 0.000 0.866 683 T HN 0.174 nan 8.240 nan 0.000 0.444 684 K N 1.231 121.644 120.400 0.022 0.000 2.057 684 K HA -0.067 4.252 4.320 -0.003 0.000 0.207 684 K C 2.222 178.854 176.600 0.054 0.000 1.049 684 K CA 1.761 58.054 56.287 0.010 0.000 0.931 684 K CB -0.980 31.497 32.500 -0.037 0.000 0.714 684 K HN 0.217 nan 8.250 nan 0.000 0.440 685 T N 0.414 115.026 114.554 0.097 0.000 2.788 685 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 685 T C 1.800 176.522 174.700 0.037 0.000 1.044 685 T CA 1.392 63.587 62.100 0.159 0.000 1.139 685 T CB -0.492 68.493 68.868 0.195 0.000 0.867 685 T HN 0.412 nan 8.240 nan 0.000 0.454 686 A N 1.257 124.114 122.820 0.061 0.000 1.898 686 A HA -0.025 4.294 4.320 -0.003 0.000 0.216 686 A C 2.325 179.973 177.584 0.107 0.000 1.181 686 A CA 1.421 53.522 52.037 0.106 0.000 0.620 686 A CB -0.661 18.487 19.000 0.246 0.000 0.819 686 A HN 0.447 nan 8.150 nan 0.000 0.442 687 M N -0.395 119.246 119.600 0.068 0.000 2.108 687 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 687 M C 1.520 177.805 176.300 -0.025 0.000 1.066 687 M CA 1.795 57.119 55.300 0.040 0.000 1.107 687 M CB -0.490 32.116 32.600 0.010 0.000 1.356 687 M HN 0.349 nan 8.290 nan 0.000 0.406 688 D N 0.376 120.720 120.400 -0.093 0.000 2.091 688 D HA -0.043 4.595 4.640 -0.003 0.000 0.199 688 D C 1.982 178.152 176.300 -0.216 0.000 0.980 688 D CA 1.282 55.172 54.000 -0.183 0.000 0.831 688 D CB -0.289 40.323 40.800 -0.314 0.000 0.987 688 D HN 0.353 nan 8.370 nan 0.000 0.460 689 I N 0.086 120.472 120.570 -0.307 0.000 2.286 689 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 689 I C 1.454 177.267 176.117 -0.507 0.000 1.115 689 I CA 1.022 62.028 61.300 -0.490 0.000 1.392 689 I CB -0.101 37.407 38.000 -0.821 0.000 1.065 689 I HN -0.094 nan 8.210 nan 0.000 0.418 690 F N 0.339 120.253 119.950 -0.061 0.000 2.727 690 F HA 0.157 4.682 4.527 -0.003 0.000 0.302 690 F C 0.779 176.562 175.800 -0.029 0.000 1.097 690 F CA -0.395 57.579 58.000 -0.043 0.000 1.330 690 F CB -0.580 38.388 39.000 -0.054 0.000 1.084 690 F HN 0.047 nan 8.300 nan 0.000 0.578 691 Q N 0.378 120.220 119.800 0.070 0.000 2.463 691 Q HA -0.130 4.208 4.340 -0.003 0.000 0.299 691 Q C -0.579 175.452 176.000 0.051 0.000 1.353 691 Q CA 0.521 56.344 55.803 0.034 0.000 0.828 691 Q CB -2.100 26.656 28.738 0.029 0.000 1.157 691 Q HN 0.333 nan 8.270 nan 0.000 0.436 692 V N -3.448 116.503 119.914 0.062 0.000 3.102 692 V HA 0.877 4.995 4.120 -0.003 0.000 0.312 692 V C 0.540 176.650 176.094 0.027 0.000 1.135 692 V CA -0.439 61.889 62.300 0.047 0.000 1.022 692 V CB 2.186 34.046 31.823 0.063 0.000 1.056 692 V HN 0.366 nan 8.190 nan 0.000 0.436 693 S N 0.112 115.822 115.700 0.016 0.000 2.624 693 S HA 0.238 4.706 4.470 -0.003 0.000 0.263 693 S C 0.987 175.594 174.600 0.013 0.000 1.287 693 S CA 0.581 58.786 58.200 0.007 0.000 0.990 693 S CB 0.887 64.089 63.200 0.002 0.000 0.950 693 S HN 1.099 nan 8.310 nan 0.000 0.561 694 E N 0.453 120.657 120.200 0.007 0.000 2.118 694 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 694 E C 0.711 177.317 176.600 0.010 0.000 0.992 694 E CA 1.660 58.066 56.400 0.011 0.000 0.804 694 E CB -0.305 29.398 29.700 0.005 0.000 0.741 694 E HN 0.725 nan 8.360 nan 0.000 0.458 695 D N 0.533 120.936 120.400 0.005 0.000 2.219 695 D HA -0.126 4.512 4.640 -0.003 0.000 0.205 695 D C 1.169 177.470 176.300 0.001 0.000 0.970 695 D CA 0.889 54.891 54.000 0.002 0.000 0.851 695 D CB -0.093 40.706 40.800 -0.000 0.000 0.943 695 D HN 0.390 nan 8.370 nan 0.000 0.488 696 E N -0.022 120.180 120.200 0.004 0.000 2.478 696 E HA 0.043 4.391 4.350 -0.003 0.000 0.194 696 E C 0.020 176.619 176.600 -0.002 0.000 1.045 696 E CA -0.083 56.317 56.400 0.000 0.000 0.868 696 E CB 0.738 30.440 29.700 0.004 0.000 0.885 696 E HN 0.011 nan 8.360 nan 0.000 0.505 697 V N 3.118 123.039 119.914 0.012 0.000 2.439 697 V HA -0.000 4.118 4.120 -0.003 0.000 0.271 697 V C 0.732 176.823 176.094 -0.006 0.000 1.040 697 V CA -0.011 62.299 62.300 0.017 0.000 1.002 697 V CB 0.445 32.296 31.823 0.047 0.000 1.000 697 V HN 0.218 nan 8.190 nan 0.000 0.477 698 T N 3.671 118.203 114.554 -0.036 0.000 2.874 698 T HA 0.350 4.698 4.350 -0.003 0.000 0.281 698 T C -1.700 172.982 174.700 -0.031 0.000 0.994 698 T CA -1.889 60.186 62.100 -0.042 0.000 1.015 698 T CB 1.526 70.352 68.868 -0.069 0.000 1.028 698 T HN 0.356 nan 8.240 nan 0.000 0.523 699 P HA -0.089 nan 4.420 nan 0.000 0.216 699 P C 1.431 178.718 177.300 -0.023 0.000 1.153 699 P CA 0.942 64.032 63.100 -0.017 0.000 0.858 699 P CB -0.016 31.673 31.700 -0.019 0.000 0.789 700 N N -1.402 117.274 118.700 -0.040 0.000 2.188 700 N HA -0.089 4.649 4.740 -0.003 0.000 0.184 700 N C 1.630 177.108 175.510 -0.053 0.000 1.018 700 N CA 1.178 54.202 53.050 -0.043 0.000 0.858 700 N CB -0.566 37.889 38.487 -0.053 0.000 0.989 700 N HN 0.024 nan 8.380 nan 0.000 0.426 701 M N -0.361 119.179 119.600 -0.100 0.000 2.086 701 M HA -0.118 4.360 4.480 -0.003 0.000 0.261 701 M C 2.287 178.647 176.300 0.101 0.000 1.067 701 M CA 1.287 56.518 55.300 -0.116 0.000 1.116 701 M CB -0.165 32.314 32.600 -0.201 0.000 1.348 701 M HN 0.127 nan 8.290 nan 0.000 0.407 702 R N 0.285 120.823 120.500 0.064 0.000 2.096 702 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 702 R C 2.289 178.613 176.300 0.039 0.000 1.127 702 R CA 1.607 57.756 56.100 0.082 0.000 0.968 702 R CB -0.197 30.140 30.300 0.062 0.000 0.861 702 R HN 0.265 nan 8.270 nan 0.000 0.440 703 R N 0.403 120.908 120.500 0.009 0.000 2.091 703 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 703 R C 2.095 178.393 176.300 -0.003 0.000 1.136 703 R CA 2.060 58.146 56.100 -0.023 0.000 0.959 703 R CB -0.084 30.203 30.300 -0.020 0.000 0.856 703 R HN 0.412 nan 8.270 nan 0.000 0.437 704 Q N -0.592 119.239 119.800 0.051 0.000 2.172 704 Q HA -0.044 4.294 4.340 -0.003 0.000 0.200 704 Q C 2.086 178.117 176.000 0.053 0.000 0.964 704 Q CA 1.204 57.061 55.803 0.089 0.000 0.855 704 Q CB 0.037 28.868 28.738 0.154 0.000 0.918 704 Q HN 0.432 nan 8.270 nan 0.000 0.444 705 A N 1.670 124.533 122.820 0.072 0.000 1.969 705 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 705 A C 2.023 179.644 177.584 0.062 0.000 1.169 705 A CA 1.406 53.472 52.037 0.049 0.000 0.635 705 A CB -0.323 18.742 19.000 0.108 0.000 0.810 705 A HN 0.192 nan 8.150 nan 0.000 0.445 706 K N -0.198 120.186 120.400 -0.026 0.000 2.097 706 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 706 K C 2.075 178.640 176.600 -0.058 0.000 1.050 706 K CA 1.127 57.268 56.287 -0.243 0.000 0.938 706 K CB -0.294 31.909 32.500 -0.495 0.000 0.718 706 K HN 0.356 nan 8.250 nan 0.000 0.442 707 A N 0.537 123.352 122.820 -0.009 0.000 1.930 707 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 707 A C 2.163 179.825 177.584 0.130 0.000 1.175 707 A CA 1.406 53.477 52.037 0.057 0.000 0.627 707 A CB -0.449 18.576 19.000 0.042 0.000 0.815 707 A HN 0.165 nan 8.150 nan 0.000 0.443 708 V N 0.926 120.881 119.914 0.067 0.000 2.358 708 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 708 V C 2.237 178.282 176.094 -0.082 0.000 1.047 708 V CA 2.018 64.310 62.300 -0.013 0.000 1.035 708 V CB -0.917 30.869 31.823 -0.061 0.000 0.658 708 V HN 0.535 nan 8.190 nan 0.000 0.452 709 N N -0.196 118.508 118.700 0.006 0.000 2.188 709 N HA -0.144 4.594 4.740 -0.003 0.000 0.184 709 N C 1.686 177.235 175.510 0.065 0.000 1.018 709 N CA 1.450 54.509 53.050 0.016 0.000 0.858 709 N CB -0.433 38.178 38.487 0.207 0.000 0.989 709 N HN 0.552 nan 8.380 nan 0.000 0.426 710 F N 1.504 121.462 119.950 0.014 0.000 2.102 710 F HA -0.033 4.492 4.527 -0.003 0.000 0.298 710 F C 2.218 178.068 175.800 0.083 0.000 1.105 710 F CA 1.672 59.718 58.000 0.078 0.000 1.239 710 F CB -0.638 38.417 39.000 0.093 0.000 0.991 710 F HN 0.007 nan 8.300 nan 0.000 0.474 711 G N 0.564 109.459 108.800 0.159 0.000 2.448 711 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 711 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 711 G C 1.716 176.555 174.900 -0.100 0.000 1.127 711 G CA 1.210 46.333 45.100 0.038 0.000 0.766 711 G HN 0.504 nan 8.290 nan 0.000 0.552 712 I N 0.089 120.564 120.570 -0.158 0.000 2.480 712 I HA -0.057 4.111 4.170 -0.003 0.000 0.251 712 I C 2.600 178.594 176.117 -0.205 0.000 1.124 712 I CA 0.182 61.372 61.300 -0.183 0.000 1.444 712 I CB -0.007 37.831 38.000 -0.269 0.000 1.098 712 I HN -0.008 nan 8.210 nan 0.000 0.428 713 V N -0.018 119.718 119.914 -0.297 0.000 2.427 713 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 713 V C 1.634 177.319 176.094 -0.682 0.000 1.051 713 V CA 1.872 63.880 62.300 -0.487 0.000 1.048 713 V CB -0.619 30.841 31.823 -0.605 0.000 0.666 713 V HN 0.391 nan 8.190 nan 0.000 0.456 714 Y N -0.251 119.824 120.300 -0.375 0.000 2.467 714 Y HA 0.486 5.034 4.550 -0.003 0.000 0.250 714 Y C 1.750 177.514 175.900 -0.227 0.000 1.155 714 Y CA -0.043 57.854 58.100 -0.337 0.000 1.249 714 Y CB 0.089 38.235 38.460 -0.524 0.000 1.146 714 Y HN 0.269 nan 8.280 nan 0.000 0.524 715 G N 2.336 111.081 108.800 -0.091 0.000 2.338 715 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.296 715 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.296 715 G C 0.302 175.169 174.900 -0.055 0.000 1.040 715 G CA 0.503 45.561 45.100 -0.071 0.000 1.004 715 G HN 0.567 nan 8.290 nan 0.000 0.509 716 I N -1.338 119.225 120.570 -0.011 0.000 2.720 716 I HA 0.667 4.835 4.170 -0.003 0.000 0.287 716 I C 0.936 177.085 176.117 0.054 0.000 1.090 716 I CA -0.336 60.988 61.300 0.040 0.000 1.384 716 I CB 1.105 39.169 38.000 0.107 0.000 1.420 716 I HN 0.389 nan 8.210 nan 0.000 0.575 717 S N 2.351 118.108 115.700 0.095 0.000 2.589 717 S HA -0.008 4.460 4.470 -0.003 0.000 0.265 717 S C 0.772 175.457 174.600 0.141 0.000 1.342 717 S CA 0.054 58.332 58.200 0.131 0.000 1.005 717 S CB 1.174 64.502 63.200 0.213 0.000 0.909 717 S HN 0.864 nan 8.310 nan 0.000 0.555 718 D N 0.071 120.568 120.400 0.161 0.000 2.144 718 D HA -0.218 4.420 4.640 -0.003 0.000 0.199 718 D C 1.573 177.972 176.300 0.164 0.000 0.984 718 D CA 1.520 55.609 54.000 0.149 0.000 0.834 718 D CB -0.473 40.425 40.800 0.164 0.000 0.955 718 D HN 0.763 nan 8.370 nan 0.000 0.465 719 Y N 0.534 120.891 120.300 0.095 0.000 2.274 719 Y HA 0.005 4.553 4.550 -0.003 0.000 0.290 719 Y C 2.185 178.136 175.900 0.084 0.000 1.145 719 Y CA 2.097 60.249 58.100 0.087 0.000 1.203 719 Y CB -0.570 37.950 38.460 0.102 0.000 0.984 719 Y HN -0.027 nan 8.280 nan 0.000 0.533 720 G N 0.466 109.239 108.800 -0.046 0.000 2.408 720 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 720 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 720 G C 1.555 176.415 174.900 -0.066 0.000 1.150 720 G CA 0.928 45.958 45.100 -0.116 0.000 0.776 720 G HN 0.460 nan 8.290 nan 0.000 0.542 721 L N 1.435 122.666 121.223 0.013 0.000 2.017 721 L HA 0.162 4.500 4.340 -0.003 0.000 0.208 721 L C 3.065 179.936 176.870 0.003 0.000 1.073 721 L CA 2.182 57.049 54.840 0.045 0.000 0.745 721 L CB -0.775 41.331 42.059 0.079 0.000 0.894 721 L HN 0.224 nan 8.230 nan 0.000 0.432 722 A N -1.214 121.588 122.820 -0.031 0.000 1.908 722 A HA -0.256 4.063 4.320 -0.003 0.000 0.218 722 A C 2.258 179.791 177.584 -0.085 0.000 1.181 722 A CA 1.808 53.816 52.037 -0.048 0.000 0.627 722 A CB -0.665 18.321 19.000 -0.023 0.000 0.818 722 A HN 0.595 nan 8.150 nan 0.000 0.445 723 Q N -0.058 119.629 119.800 -0.188 0.000 2.050 723 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 723 Q C 1.888 177.830 176.000 -0.097 0.000 0.980 723 Q CA 1.545 57.234 55.803 -0.189 0.000 0.840 723 Q CB -0.473 28.055 28.738 -0.349 0.000 0.898 723 Q HN 0.697 nan 8.270 nan 0.000 0.424 724 N N 0.272 118.925 118.700 -0.078 0.000 2.166 724 N HA -0.102 4.636 4.740 -0.003 0.000 0.186 724 N C 1.619 177.110 175.510 -0.032 0.000 1.019 724 N CA 0.851 53.867 53.050 -0.056 0.000 0.856 724 N CB -0.064 38.395 38.487 -0.046 0.000 0.993 724 N HN 0.253 nan 8.380 nan 0.000 0.426 725 L N 0.420 121.643 121.223 -0.000 0.000 2.592 725 L HA 0.111 4.449 4.340 -0.003 0.000 0.227 725 L C 0.091 176.974 176.870 0.021 0.000 1.127 725 L CA -0.173 54.687 54.840 0.035 0.000 0.884 725 L CB -0.437 41.687 42.059 0.108 0.000 1.065 725 L HN 0.105 nan 8.230 nan 0.000 0.457 726 N N 1.678 120.375 118.700 -0.005 0.000 2.705 726 N HA -0.222 4.517 4.740 -0.003 0.000 0.255 726 N C -0.501 175.010 175.510 0.002 0.000 1.008 726 N CA 0.746 53.794 53.050 -0.003 0.000 0.742 726 N CB -0.943 37.548 38.487 0.006 0.000 0.906 726 N HN 0.603 nan 8.380 nan 0.000 0.541 727 I N -4.077 116.486 120.570 -0.012 0.000 3.457 727 I HA 0.644 4.812 4.170 -0.003 0.000 0.307 727 I C 0.247 176.346 176.117 -0.030 0.000 1.138 727 I CA -1.029 60.254 61.300 -0.028 0.000 0.974 727 I CB 1.693 39.652 38.000 -0.068 0.000 1.324 727 I HN 0.148 nan 8.210 nan 0.000 0.485 728 S N 1.386 117.061 115.700 -0.041 0.000 2.584 728 S HA 0.280 4.748 4.470 -0.003 0.000 0.273 728 S C 1.029 175.618 174.600 -0.019 0.000 1.311 728 S CA -0.599 57.592 58.200 -0.016 0.000 1.034 728 S CB 1.581 64.772 63.200 -0.015 0.000 0.939 728 S HN 0.879 nan 8.310 nan 0.000 0.513 729 R N 1.878 122.399 120.500 0.034 0.000 2.139 729 R HA -0.158 4.181 4.340 -0.003 0.000 0.243 729 R C 1.785 178.100 176.300 0.025 0.000 1.145 729 R CA 2.000 58.137 56.100 0.062 0.000 0.976 729 R CB -0.667 29.710 30.300 0.129 0.000 0.866 729 R HN 0.878 nan 8.270 nan 0.000 0.449 730 K N 0.462 120.866 120.400 0.005 0.000 2.057 730 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 730 K C 1.860 178.427 176.600 -0.055 0.000 1.050 730 K CA 1.559 57.842 56.287 -0.007 0.000 0.935 730 K CB 0.056 32.554 32.500 -0.003 0.000 0.715 730 K HN 0.299 nan 8.250 nan 0.000 0.439 731 E N -0.135 119.995 120.200 -0.117 0.000 2.152 731 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 731 E C 1.905 178.250 176.600 -0.425 0.000 0.983 731 E CA 0.808 57.051 56.400 -0.261 0.000 0.818 731 E CB -0.016 29.507 29.700 -0.296 0.000 0.758 731 E HN 0.385 nan 8.360 nan 0.000 0.467 732 A N 1.622 124.282 122.820 -0.267 0.000 1.902 732 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 732 A C 2.409 179.973 177.584 -0.033 0.000 1.181 732 A CA 1.560 53.494 52.037 -0.172 0.000 0.623 732 A CB -0.560 18.417 19.000 -0.038 0.000 0.818 732 A HN 0.284 nan 8.150 nan 0.000 0.443 733 A N -0.139 122.679 122.820 -0.003 0.000 1.933 733 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 733 A C 1.905 179.540 177.584 0.084 0.000 1.175 733 A CA 1.727 53.803 52.037 0.064 0.000 0.628 733 A CB -0.523 18.517 19.000 0.068 0.000 0.814 733 A HN 0.648 nan 8.150 nan 0.000 0.444 734 E N -1.113 119.111 120.200 0.040 0.000 2.110 734 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 734 E C 1.718 178.463 176.600 0.241 0.000 0.988 734 E CA 1.021 57.483 56.400 0.103 0.000 0.804 734 E CB -0.245 29.489 29.700 0.057 0.000 0.745 734 E HN 0.618 nan 8.360 nan 0.000 0.458 735 F N 0.883 120.861 119.950 0.047 0.000 2.102 735 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 735 F C 2.214 178.004 175.800 -0.017 0.000 1.105 735 F CA 0.787 58.796 58.000 0.014 0.000 1.239 735 F CB -0.868 38.148 39.000 0.027 0.000 0.991 735 F HN 0.012 nan 8.300 nan 0.000 0.474 736 I N -0.070 120.604 120.570 0.173 0.000 2.163 736 I HA -0.320 3.849 4.170 -0.003 0.000 0.243 736 I C 2.491 178.583 176.117 -0.041 0.000 1.085 736 I CA 1.805 63.076 61.300 -0.047 0.000 1.347 736 I CB -0.567 37.422 38.000 -0.018 0.000 1.044 736 I HN 0.187 nan 8.210 nan 0.000 0.408 737 E N 1.091 121.380 120.200 0.148 0.000 2.077 737 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 737 E C 2.299 179.010 176.600 0.184 0.000 0.989 737 E CA 1.240 57.783 56.400 0.238 0.000 0.800 737 E CB 0.026 29.842 29.700 0.193 0.000 0.746 737 E HN 0.157 nan 8.360 nan 0.000 0.452 738 R N -0.132 120.447 120.500 0.131 0.000 2.092 738 R HA -0.176 4.162 4.340 -0.003 0.000 0.231 738 R C 2.084 178.400 176.300 0.027 0.000 1.119 738 R CA 1.664 57.803 56.100 0.064 0.000 0.970 738 R CB -1.088 29.230 30.300 0.030 0.000 0.864 738 R HN 0.376 nan 8.270 nan 0.000 0.440 739 Y N -0.309 119.938 120.300 -0.087 0.000 2.181 739 Y HA -0.170 4.379 4.550 -0.003 0.000 0.288 739 Y C 1.456 177.404 175.900 0.079 0.000 1.146 739 Y CA 1.799 59.864 58.100 -0.057 0.000 1.164 739 Y CB -0.342 37.985 38.460 -0.222 0.000 0.982 739 Y HN 0.026 nan 8.280 nan 0.000 0.515 740 F N 0.918 121.045 119.950 0.295 0.000 2.234 740 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 740 F C 2.243 178.066 175.800 0.037 0.000 1.087 740 F CA 1.444 59.565 58.000 0.201 0.000 1.340 740 F CB -0.818 38.301 39.000 0.199 0.000 1.031 740 F HN 0.176 nan 8.300 nan 0.000 0.500 741 E N -0.553 119.742 120.200 0.158 0.000 2.106 741 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 741 E C 2.242 178.775 176.600 -0.112 0.000 0.984 741 E CA 1.458 57.876 56.400 0.030 0.000 0.806 741 E CB -0.220 29.484 29.700 0.007 0.000 0.750 741 E HN 0.242 nan 8.360 nan 0.000 0.458 742 S N -0.003 115.538 115.700 -0.265 0.000 2.425 742 S HA 0.021 4.489 4.470 -0.003 0.000 0.225 742 S C 0.366 174.434 174.600 -0.886 0.000 1.024 742 S CA 0.570 58.398 58.200 -0.619 0.000 0.951 742 S CB 0.154 62.840 63.200 -0.855 0.000 0.796 742 S HN 0.109 nan 8.310 nan 0.000 0.498 743 F N 1.621 121.426 119.950 -0.242 0.000 2.523 743 F HA 0.362 4.887 4.527 -0.003 0.000 0.322 743 F C -1.877 173.949 175.800 0.045 0.000 1.361 743 F CA -2.363 55.546 58.000 -0.153 0.000 1.151 743 F CB 1.068 39.874 39.000 -0.323 0.000 1.391 743 F HN -0.015 nan 8.300 nan 0.000 0.566 744 P HA -0.150 nan 4.420 nan 0.000 0.219 744 P C 1.723 179.100 177.300 0.129 0.000 1.146 744 P CA 1.481 64.650 63.100 0.116 0.000 0.808 744 P CB 0.327 32.051 31.700 0.040 0.000 0.779 745 G N 0.340 109.227 108.800 0.145 0.000 2.402 745 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 745 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 745 G C 1.728 176.746 174.900 0.196 0.000 1.162 745 G CA 0.581 45.763 45.100 0.136 0.000 0.777 745 G HN 0.179 nan 8.290 nan 0.000 0.539 746 V N 1.004 121.089 119.914 0.285 0.000 2.358 746 V HA -0.134 3.984 4.120 -0.003 0.000 0.246 746 V C 2.684 178.993 176.094 0.359 0.000 1.047 746 V CA 2.231 64.758 62.300 0.379 0.000 1.035 746 V CB -0.284 31.844 31.823 0.509 0.000 0.658 746 V HN 0.414 nan 8.190 nan 0.000 0.452 747 K N 1.105 121.658 120.400 0.255 0.000 2.032 747 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 747 K C 2.296 178.808 176.600 -0.146 0.000 1.048 747 K CA 1.839 57.995 56.287 -0.219 0.000 0.927 747 K CB -0.516 31.851 32.500 -0.221 0.000 0.712 747 K HN 0.303 nan 8.250 nan 0.000 0.441 748 R N -0.837 119.654 120.500 -0.014 0.000 2.083 748 R HA -0.222 4.116 4.340 -0.003 0.000 0.237 748 R C 2.361 178.662 176.300 0.002 0.000 1.137 748 R CA 1.956 58.049 56.100 -0.012 0.000 0.951 748 R CB -0.673 29.646 30.300 0.030 0.000 0.851 748 R HN 0.453 nan 8.270 nan 0.000 0.434 749 Y N 0.941 121.229 120.300 -0.020 0.000 2.128 749 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 749 Y C 2.189 178.071 175.900 -0.030 0.000 1.154 749 Y CA 1.864 59.954 58.100 -0.016 0.000 1.149 749 Y CB -0.251 38.215 38.460 0.011 0.000 0.976 749 Y HN 0.014 nan 8.280 nan 0.000 0.505 750 M N 0.612 120.036 119.600 -0.293 0.000 2.108 750 M HA -0.211 4.268 4.480 -0.003 0.000 0.261 750 M C 1.962 178.070 176.300 -0.320 0.000 1.066 750 M CA 1.866 56.948 55.300 -0.363 0.000 1.107 750 M CB -1.183 31.354 32.600 -0.105 0.000 1.356 750 M HN 0.453 nan 8.290 nan 0.000 0.406 751 E N -0.038 120.016 120.200 -0.243 0.000 2.047 751 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 751 E C 1.841 178.332 176.600 -0.180 0.000 0.987 751 E CA 0.904 57.192 56.400 -0.186 0.000 0.799 751 E CB -0.200 29.409 29.700 -0.152 0.000 0.752 751 E HN 0.488 nan 8.360 nan 0.000 0.449 752 N N 1.010 119.599 118.700 -0.184 0.000 2.166 752 N HA -0.135 4.603 4.740 -0.003 0.000 0.186 752 N C 1.806 177.197 175.510 -0.199 0.000 1.019 752 N CA 0.663 53.621 53.050 -0.153 0.000 0.856 752 N CB -0.171 38.259 38.487 -0.095 0.000 0.993 752 N HN 0.108 nan 8.380 nan 0.000 0.426 753 I N 0.538 120.902 120.570 -0.343 0.000 2.315 753 I HA -0.129 4.040 4.170 -0.003 0.000 0.248 753 I C 1.846 177.825 176.117 -0.229 0.000 1.117 753 I CA 0.696 61.797 61.300 -0.332 0.000 1.404 753 I CB -0.165 37.475 38.000 -0.600 0.000 1.071 753 I HN -0.161 nan 8.210 nan 0.000 0.419 754 V N 0.093 119.875 119.914 -0.220 0.000 2.295 754 V HA -0.286 3.833 4.120 -0.003 0.000 0.246 754 V C 2.513 178.537 176.094 -0.116 0.000 1.049 754 V CA 1.656 63.867 62.300 -0.148 0.000 1.024 754 V CB -0.724 31.022 31.823 -0.129 0.000 0.648 754 V HN 0.383 nan 8.190 nan 0.000 0.447 755 Q N -0.084 119.647 119.800 -0.115 0.000 2.084 755 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 755 Q C 2.222 178.164 176.000 -0.097 0.000 0.978 755 Q CA 1.931 57.680 55.803 -0.090 0.000 0.844 755 Q CB -0.416 28.274 28.738 -0.081 0.000 0.898 755 Q HN 0.779 nan 8.270 nan 0.000 0.426 756 E N -0.492 119.636 120.200 -0.120 0.000 2.106 756 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 756 E C 1.701 178.198 176.600 -0.172 0.000 0.984 756 E CA 0.956 57.273 56.400 -0.139 0.000 0.806 756 E CB -0.074 29.542 29.700 -0.141 0.000 0.750 756 E HN 0.325 nan 8.360 nan 0.000 0.458 757 A N 1.467 124.196 122.820 -0.151 0.000 1.933 757 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 757 A C 2.117 179.646 177.584 -0.092 0.000 1.175 757 A CA 1.672 53.628 52.037 -0.136 0.000 0.628 757 A CB -0.450 18.494 19.000 -0.093 0.000 0.814 757 A HN 0.223 nan 8.150 nan 0.000 0.444 758 K N -0.810 119.545 120.400 -0.074 0.000 2.103 758 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 758 K C 2.300 178.874 176.600 -0.043 0.000 1.052 758 K CA 1.310 57.572 56.287 -0.042 0.000 0.945 758 K CB -0.156 32.323 32.500 -0.036 0.000 0.722 758 K HN 0.527 nan 8.250 nan 0.000 0.443 759 Q N 1.121 120.880 119.800 -0.069 0.000 2.049 759 Q HA -0.138 4.201 4.340 -0.003 0.000 0.198 759 Q C 1.413 177.371 176.000 -0.070 0.000 0.971 759 Q CA 1.625 57.390 55.803 -0.062 0.000 0.833 759 Q CB 0.177 28.872 28.738 -0.071 0.000 0.896 759 Q HN 0.286 nan 8.270 nan 0.000 0.434 760 K N -1.487 118.821 120.400 -0.154 0.000 2.262 760 K HA 0.095 4.413 4.320 -0.003 0.000 0.200 760 K C 1.120 177.678 176.600 -0.069 0.000 1.049 760 K CA 0.660 56.820 56.287 -0.211 0.000 0.979 760 K CB 0.449 32.580 32.500 -0.615 0.000 0.773 760 K HN 0.437 nan 8.250 nan 0.000 0.474 761 G N 1.102 109.872 108.800 -0.049 0.000 2.176 761 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.232 761 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.232 761 G C -0.174 174.884 174.900 0.263 0.000 0.986 761 G CA 0.510 45.706 45.100 0.160 0.000 0.643 761 G HN 0.393 nan 8.290 nan 0.000 0.522 762 Y N -2.189 118.108 120.300 -0.006 0.000 2.713 762 Y HA 0.729 5.278 4.550 -0.003 0.000 0.335 762 Y C -0.387 175.443 175.900 -0.117 0.000 1.222 762 Y CA -1.254 56.763 58.100 -0.139 0.000 1.061 762 Y CB 0.847 39.019 38.460 -0.479 0.000 1.314 762 Y HN 1.021 nan 8.280 nan 0.000 0.453 763 V N -0.825 119.100 119.914 0.019 0.000 3.001 763 V HA 1.006 5.124 4.120 -0.003 0.000 0.314 763 V C -0.458 175.699 176.094 0.104 0.000 1.099 763 V CA -0.213 62.079 62.300 -0.012 0.000 0.989 763 V CB 1.322 33.132 31.823 -0.021 0.000 1.040 763 V HN 1.390 nan 8.190 nan 0.000 0.434 764 T N -0.745 113.863 114.554 0.090 0.000 2.887 764 T HA 0.822 5.170 4.350 -0.003 0.000 0.292 764 T C 0.002 174.735 174.700 0.055 0.000 1.087 764 T CA -0.013 62.146 62.100 0.099 0.000 1.009 764 T CB 1.708 70.682 68.868 0.175 0.000 1.203 764 T HN 1.474 nan 8.240 nan 0.000 0.518 765 T N -0.752 113.815 114.554 0.022 0.000 2.922 765 T HA 0.494 4.842 4.350 -0.003 0.000 0.281 765 T C 1.259 175.913 174.700 -0.077 0.000 1.005 765 T CA -0.836 61.251 62.100 -0.023 0.000 0.982 765 T CB 0.920 69.762 68.868 -0.044 0.000 1.158 765 T HN 0.490 nan 8.240 nan 0.000 0.566 766 L N 0.096 121.256 121.223 -0.106 0.000 2.051 766 L HA 0.062 4.400 4.340 -0.003 0.000 0.214 766 L C 1.852 178.511 176.870 -0.351 0.000 1.076 766 L CA 1.788 56.530 54.840 -0.164 0.000 0.758 766 L CB -0.709 41.265 42.059 -0.141 0.000 0.890 766 L HN 0.688 nan 8.230 nan 0.000 0.433 767 L N -0.843 120.198 121.223 -0.304 0.000 2.685 767 L HA 0.136 4.474 4.340 -0.003 0.000 0.233 767 L C 0.142 176.816 176.870 -0.325 0.000 1.173 767 L CA -0.164 54.456 54.840 -0.367 0.000 0.961 767 L CB -0.517 41.449 42.059 -0.154 0.000 1.217 767 L HN 0.423 nan 8.230 nan 0.000 0.478 768 H N -1.444 117.622 119.070 -0.007 0.000 3.049 768 H HA -0.159 4.395 4.556 -0.003 0.000 0.250 768 H C 0.916 176.221 175.328 -0.037 0.000 1.219 768 H CA 0.413 56.455 56.048 -0.011 0.000 1.117 768 H CB -1.277 28.481 29.762 -0.007 0.000 1.251 768 H HN 0.440 nan 8.280 nan 0.000 0.338 769 R N 1.151 121.660 120.500 0.016 0.000 2.694 769 R HA 0.385 4.723 4.340 -0.003 0.000 0.268 769 R C 0.594 176.864 176.300 -0.050 0.000 1.061 769 R CA -0.114 55.965 56.100 -0.036 0.000 1.133 769 R CB 0.904 31.174 30.300 -0.051 0.000 1.020 769 R HN 0.323 nan 8.270 nan 0.000 0.475 770 R N 1.931 122.357 120.500 -0.122 0.000 2.795 770 R HA 0.392 4.730 4.340 -0.003 0.000 0.275 770 R C -1.389 174.791 176.300 -0.201 0.000 0.981 770 R CA -0.826 55.166 56.100 -0.179 0.000 0.917 770 R CB 1.519 31.598 30.300 -0.369 0.000 1.202 770 R HN 0.655 nan 8.270 nan 0.000 0.469 771 R N 3.249 123.642 120.500 -0.178 0.000 2.502 771 R HA 0.243 4.581 4.340 -0.003 0.000 0.298 771 R C -1.674 174.566 176.300 -0.099 0.000 1.018 771 R CA -0.538 55.501 56.100 -0.102 0.000 0.899 771 R CB 0.905 31.196 30.300 -0.015 0.000 1.181 771 R HN 0.543 nan 8.270 nan 0.000 0.444 772 Y N 4.305 124.658 120.300 0.089 0.000 2.319 772 Y HA 0.238 4.787 4.550 -0.002 0.000 0.328 772 Y C 0.386 176.343 175.900 0.095 0.000 1.133 772 Y CA -0.149 58.023 58.100 0.120 0.000 1.265 772 Y CB 1.099 39.603 38.460 0.074 0.000 1.218 772 Y HN 0.416 nan 8.280 nan 0.000 0.508 773 L N 6.709 128.069 121.223 0.229 0.000 2.556 773 L HA 0.259 4.597 4.340 -0.003 0.000 0.243 773 L C -1.660 175.288 176.870 0.130 0.000 1.331 773 L CA -1.335 53.593 54.840 0.147 0.000 0.927 773 L CB 1.026 43.135 42.059 0.085 0.000 1.219 773 L HN 0.513 nan 8.230 nan 0.000 0.490 774 P HA -0.148 nan 4.420 nan 0.000 0.222 774 P C 0.440 177.782 177.300 0.071 0.000 1.147 774 P CA 1.030 64.187 63.100 0.096 0.000 0.790 774 P CB 0.434 32.181 31.700 0.079 0.000 0.780 775 D N -0.460 119.986 120.400 0.077 0.000 2.371 775 D HA -0.042 4.596 4.640 -0.003 0.000 0.221 775 D C 1.711 178.041 176.300 0.050 0.000 0.986 775 D CA 0.219 54.257 54.000 0.063 0.000 0.899 775 D CB -0.608 40.241 40.800 0.082 0.000 0.902 775 D HN 0.158 nan 8.370 nan 0.000 0.530 776 I N 0.869 121.467 120.570 0.047 0.000 2.567 776 I HA -0.198 3.970 4.170 -0.003 0.000 0.257 776 I C 1.948 178.075 176.117 0.015 0.000 1.184 776 I CA 1.247 62.560 61.300 0.022 0.000 1.451 776 I CB -0.094 37.914 38.000 0.014 0.000 1.089 776 I HN -0.010 nan 8.210 nan 0.000 0.441 777 T N -3.580 110.989 114.554 0.024 0.000 3.040 777 T HA 0.161 4.510 4.350 -0.003 0.000 0.250 777 T C 1.065 175.780 174.700 0.025 0.000 1.058 777 T CA 0.221 62.334 62.100 0.021 0.000 0.988 777 T CB -0.449 68.433 68.868 0.023 0.000 0.993 777 T HN 0.220 nan 8.240 nan 0.000 0.519 778 S N 1.075 116.791 115.700 0.027 0.000 2.558 778 S HA 0.130 4.598 4.470 -0.003 0.000 0.293 778 S C 1.061 175.682 174.600 0.034 0.000 1.292 778 S CA -0.473 57.744 58.200 0.028 0.000 1.063 778 S CB 0.489 63.705 63.200 0.027 0.000 0.831 778 S HN 0.360 nan 8.310 nan 0.000 0.499 779 R N 2.509 123.032 120.500 0.039 0.000 2.313 779 R HA 0.223 4.561 4.340 -0.003 0.000 0.199 779 R C 0.408 176.751 176.300 0.072 0.000 0.958 779 R CA 0.057 56.188 56.100 0.052 0.000 1.047 779 R CB -0.292 30.034 30.300 0.042 0.000 0.955 779 R HN 0.540 nan 8.270 nan 0.000 0.481 780 N N 0.604 119.343 118.700 0.064 0.000 2.408 780 N HA -0.065 4.673 4.740 -0.003 0.000 0.257 780 N C 0.491 176.064 175.510 0.105 0.000 1.064 780 N CA -0.058 53.042 53.050 0.082 0.000 0.952 780 N CB 0.384 38.901 38.487 0.050 0.000 1.093 780 N HN -0.034 nan 8.380 nan 0.000 0.490 781 F N 5.656 125.619 119.950 0.021 0.000 2.063 781 F HA -0.299 4.227 4.527 -0.003 0.000 0.298 781 F C 1.730 177.556 175.800 0.044 0.000 1.109 781 F CA 1.815 59.832 58.000 0.029 0.000 1.212 781 F CB -0.131 38.881 39.000 0.020 0.000 0.973 781 F HN 0.549 nan 8.300 nan 0.000 0.480 782 N N 0.452 119.160 118.700 0.013 0.000 2.043 782 N HA -0.172 4.566 4.740 -0.003 0.000 0.193 782 N C 2.072 177.543 175.510 -0.065 0.000 1.037 782 N CA 1.982 54.993 53.050 -0.066 0.000 0.851 782 N CB -0.904 37.611 38.487 0.047 0.000 1.027 782 N HN 0.275 nan 8.380 nan 0.000 0.422 783 V N 1.694 121.595 119.914 -0.023 0.000 2.287 783 V HA -0.212 3.906 4.120 -0.003 0.000 0.248 783 V C 2.609 178.717 176.094 0.024 0.000 1.053 783 V CA 1.608 63.910 62.300 0.003 0.000 1.027 783 V CB -0.510 31.314 31.823 0.001 0.000 0.646 783 V HN 0.310 nan 8.190 nan 0.000 0.447 784 R N 0.759 121.237 120.500 -0.036 0.000 2.073 784 R HA -0.176 4.162 4.340 -0.003 0.000 0.234 784 R C 2.650 178.892 176.300 -0.097 0.000 1.134 784 R CA 1.941 58.012 56.100 -0.049 0.000 0.952 784 R CB -0.402 29.866 30.300 -0.053 0.000 0.850 784 R HN 0.685 nan 8.270 nan 0.000 0.433 785 S N -0.093 115.454 115.700 -0.255 0.000 2.383 785 S HA -0.214 4.254 4.470 -0.003 0.000 0.229 785 S C 1.875 176.419 174.600 -0.093 0.000 1.030 785 S CA 1.254 59.285 58.200 -0.282 0.000 1.002 785 S CB -0.753 62.100 63.200 -0.577 0.000 0.829 785 S HN 0.436 nan 8.310 nan 0.000 0.467 786 F N 2.898 122.767 119.950 -0.135 0.000 2.134 786 F HA 0.068 4.593 4.527 -0.003 0.000 0.299 786 F C 2.635 178.413 175.800 -0.036 0.000 1.097 786 F CA 0.980 58.946 58.000 -0.058 0.000 1.264 786 F CB -0.829 38.150 39.000 -0.035 0.000 1.001 786 F HN 0.296 nan 8.300 nan 0.000 0.479 787 A N -0.108 122.791 122.820 0.131 0.000 1.933 787 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 787 A C 2.076 179.634 177.584 -0.045 0.000 1.175 787 A CA 1.789 53.862 52.037 0.061 0.000 0.628 787 A CB -0.777 18.270 19.000 0.079 0.000 0.814 787 A HN 0.555 nan 8.150 nan 0.000 0.444 788 E N -0.429 119.730 120.200 -0.068 0.000 2.106 788 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 788 E C 2.234 178.764 176.600 -0.116 0.000 0.984 788 E CA 0.911 57.258 56.400 -0.088 0.000 0.806 788 E CB -0.180 29.469 29.700 -0.085 0.000 0.750 788 E HN 0.533 nan 8.360 nan 0.000 0.458 789 R N 0.016 120.419 120.500 -0.163 0.000 2.115 789 R HA -0.006 4.332 4.340 -0.003 0.000 0.230 789 R C 2.234 178.420 176.300 -0.191 0.000 1.111 789 R CA 0.847 56.838 56.100 -0.181 0.000 0.976 789 R CB -0.029 30.123 30.300 -0.247 0.000 0.870 789 R HN 0.185 nan 8.270 nan 0.000 0.445 790 M N -0.134 119.332 119.600 -0.224 0.000 2.200 790 M HA -0.001 4.477 4.480 -0.003 0.000 0.265 790 M C 2.379 178.634 176.300 -0.076 0.000 1.066 790 M CA 1.161 56.370 55.300 -0.152 0.000 1.127 790 M CB -0.838 31.693 32.600 -0.114 0.000 1.379 790 M HN 0.116 nan 8.290 nan 0.000 0.420 791 A N 0.288 123.062 122.820 -0.077 0.000 1.933 791 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 791 A C 2.241 179.784 177.584 -0.068 0.000 1.175 791 A CA 1.460 53.456 52.037 -0.069 0.000 0.628 791 A CB -0.491 18.454 19.000 -0.092 0.000 0.814 791 A HN 0.481 nan 8.150 nan 0.000 0.444 792 M N -0.737 118.818 119.600 -0.075 0.000 2.160 792 M HA -0.077 4.401 4.480 -0.003 0.000 0.264 792 M C 2.197 178.547 176.300 0.084 0.000 1.073 792 M CA 1.531 56.818 55.300 -0.021 0.000 1.142 792 M CB -0.448 32.137 32.600 -0.025 0.000 1.358 792 M HN 0.596 nan 8.290 nan 0.000 0.422 793 N N 0.007 118.706 118.700 -0.000 0.000 2.300 793 N HA -0.105 4.634 4.740 -0.003 0.000 0.179 793 N C 1.358 176.857 175.510 -0.018 0.000 1.016 793 N CA 1.542 54.578 53.050 -0.024 0.000 0.876 793 N CB 0.026 38.472 38.487 -0.068 0.000 0.979 793 N HN 0.213 nan 8.380 nan 0.000 0.432 794 T N 1.541 116.091 114.554 -0.007 0.000 2.746 794 T HA -0.025 4.323 4.350 -0.003 0.000 0.267 794 T C -0.975 173.728 174.700 0.004 0.000 1.039 794 T CA 1.163 63.261 62.100 -0.002 0.000 1.142 794 T CB -0.968 67.901 68.868 0.001 0.000 0.866 794 T HN 0.375 nan 8.240 nan 0.000 0.444 795 P HA 0.088 nan 4.420 nan 0.000 0.222 795 P C 1.175 178.463 177.300 -0.020 0.000 1.147 795 P CA 0.762 63.884 63.100 0.037 0.000 0.790 795 P CB -0.099 31.678 31.700 0.127 0.000 0.780 796 I N -1.196 119.354 120.570 -0.033 0.000 2.260 796 I HA -0.170 3.999 4.170 -0.003 0.000 0.237 796 I C 2.416 178.464 176.117 -0.116 0.000 1.075 796 I CA 1.080 62.320 61.300 -0.100 0.000 1.376 796 I CB -0.664 37.267 38.000 -0.115 0.000 1.107 796 I HN -0.129 nan 8.210 nan 0.000 0.420 797 Q N 0.836 120.571 119.800 -0.108 0.000 2.119 797 Q HA -0.113 4.225 4.340 -0.003 0.000 0.201 797 Q C 2.268 178.232 176.000 -0.060 0.000 0.972 797 Q CA 1.784 57.526 55.803 -0.103 0.000 0.847 797 Q CB -0.624 28.065 28.738 -0.083 0.000 0.903 797 Q HN 0.620 nan 8.270 nan 0.000 0.433 798 G N 0.283 109.058 108.800 -0.042 0.000 2.402 798 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 798 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 798 G C 1.642 176.513 174.900 -0.049 0.000 1.162 798 G CA 0.911 45.995 45.100 -0.027 0.000 0.777 798 G HN 0.299 nan 8.290 nan 0.000 0.539 799 S N 0.889 116.546 115.700 -0.072 0.000 2.402 799 S HA 0.079 4.547 4.470 -0.003 0.000 0.229 799 S C 2.737 177.258 174.600 -0.131 0.000 1.021 799 S CA 0.971 59.111 58.200 -0.100 0.000 0.974 799 S CB -0.227 62.909 63.200 -0.107 0.000 0.800 799 S HN 0.561 nan 8.310 nan 0.000 0.484 800 A N 1.513 124.251 122.820 -0.137 0.000 1.933 800 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 800 A C 2.307 179.823 177.584 -0.114 0.000 1.175 800 A CA 1.593 53.526 52.037 -0.172 0.000 0.628 800 A CB -0.904 18.001 19.000 -0.158 0.000 0.814 800 A HN 0.502 nan 8.150 nan 0.000 0.444 801 A N 0.081 122.869 122.820 -0.052 0.000 1.898 801 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 801 A C 1.756 179.332 177.584 -0.013 0.000 1.181 801 A CA 1.744 53.783 52.037 0.002 0.000 0.620 801 A CB -0.517 18.506 19.000 0.039 0.000 0.819 801 A HN 0.444 nan 8.150 nan 0.000 0.442 802 D N 0.283 120.658 120.400 -0.042 0.000 2.104 802 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 802 D C 1.864 178.127 176.300 -0.060 0.000 0.994 802 D CA 1.323 55.294 54.000 -0.048 0.000 0.830 802 D CB -0.390 40.364 40.800 -0.076 0.000 0.959 802 D HN 0.530 nan 8.370 nan 0.000 0.452 803 I N 0.699 121.206 120.570 -0.104 0.000 2.179 803 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 803 I C 2.572 178.667 176.117 -0.038 0.000 1.088 803 I CA 0.712 61.938 61.300 -0.123 0.000 1.357 803 I CB -0.126 37.714 38.000 -0.267 0.000 1.051 803 I HN -0.042 nan 8.210 nan 0.000 0.409 804 I N 0.746 121.311 120.570 -0.009 0.000 2.394 804 I HA -0.277 3.891 4.170 -0.003 0.000 0.251 804 I C 2.412 178.572 176.117 0.072 0.000 1.136 804 I CA 1.489 62.874 61.300 0.142 0.000 1.425 804 I CB -0.089 38.026 38.000 0.191 0.000 1.079 804 I HN 0.153 nan 8.210 nan 0.000 0.425 805 K N 0.498 120.913 120.400 0.025 0.000 2.057 805 K HA -0.226 4.092 4.320 -0.003 0.000 0.206 805 K C 2.158 178.758 176.600 0.001 0.000 1.050 805 K CA 1.341 57.630 56.287 0.004 0.000 0.935 805 K CB -0.103 32.399 32.500 0.002 0.000 0.715 805 K HN 0.231 nan 8.250 nan 0.000 0.439 806 K N 0.839 121.239 120.400 0.000 0.000 2.097 806 K HA -0.073 4.245 4.320 -0.003 0.000 0.205 806 K C 2.063 178.668 176.600 0.008 0.000 1.050 806 K CA 1.034 57.319 56.287 -0.004 0.000 0.938 806 K CB -0.035 32.455 32.500 -0.017 0.000 0.718 806 K HN 0.099 nan 8.250 nan 0.000 0.442 807 A N 1.195 124.038 122.820 0.038 0.000 1.940 807 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 807 A C 2.102 179.695 177.584 0.015 0.000 1.176 807 A CA 1.695 53.763 52.037 0.052 0.000 0.631 807 A CB -0.466 18.617 19.000 0.140 0.000 0.814 807 A HN 0.344 nan 8.150 nan 0.000 0.446 808 M N -0.822 118.784 119.600 0.010 0.000 2.086 808 M HA -0.104 4.374 4.480 -0.003 0.000 0.261 808 M C 2.099 178.387 176.300 -0.021 0.000 1.067 808 M CA 1.603 56.894 55.300 -0.015 0.000 1.116 808 M CB -0.507 32.075 32.600 -0.030 0.000 1.348 808 M HN 0.404 nan 8.290 nan 0.000 0.407 809 I N 0.181 120.740 120.570 -0.018 0.000 2.179 809 I HA -0.311 3.858 4.170 -0.003 0.000 0.242 809 I C 1.890 177.995 176.117 -0.022 0.000 1.088 809 I CA 1.218 62.506 61.300 -0.020 0.000 1.357 809 I CB -0.594 37.395 38.000 -0.018 0.000 1.051 809 I HN 0.255 nan 8.210 nan 0.000 0.409 810 D N 0.669 121.058 120.400 -0.019 0.000 2.117 810 D HA -0.177 4.461 4.640 -0.003 0.000 0.197 810 D C 2.006 178.286 176.300 -0.033 0.000 0.987 810 D CA 1.116 55.102 54.000 -0.023 0.000 0.829 810 D CB -0.366 40.423 40.800 -0.018 0.000 0.961 810 D HN 0.177 nan 8.370 nan 0.000 0.460 811 L N 1.185 122.387 121.223 -0.036 0.000 2.017 811 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 811 L C 1.589 178.429 176.870 -0.051 0.000 1.073 811 L CA 1.742 56.551 54.840 -0.052 0.000 0.745 811 L CB -0.789 41.237 42.059 -0.054 0.000 0.894 811 L HN -0.140 nan 8.230 nan 0.000 0.432 812 N N -0.236 118.442 118.700 -0.036 0.000 2.223 812 N HA -0.116 4.622 4.740 -0.003 0.000 0.185 812 N C 1.779 177.270 175.510 -0.032 0.000 1.016 812 N CA 1.426 54.459 53.050 -0.028 0.000 0.863 812 N CB -0.344 38.132 38.487 -0.019 0.000 0.983 812 N HN 0.560 nan 8.380 nan 0.000 0.429 813 A N 0.660 123.460 122.820 -0.033 0.000 1.898 813 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 813 A C 2.133 179.692 177.584 -0.041 0.000 1.181 813 A CA 0.990 53.007 52.037 -0.033 0.000 0.620 813 A CB -0.193 18.789 19.000 -0.030 0.000 0.819 813 A HN 0.078 nan 8.150 nan 0.000 0.442 814 R N -0.170 120.301 120.500 -0.049 0.000 2.081 814 R HA -0.026 4.312 4.340 -0.003 0.000 0.235 814 R C 2.069 178.327 176.300 -0.070 0.000 1.131 814 R CA 1.194 57.258 56.100 -0.061 0.000 0.960 814 R CB -1.148 29.109 30.300 -0.072 0.000 0.856 814 R HN 0.597 nan 8.270 nan 0.000 0.436 815 L N 0.699 121.878 121.223 -0.073 0.000 2.046 815 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 815 L C 2.679 179.513 176.870 -0.059 0.000 1.077 815 L CA 1.480 56.272 54.840 -0.080 0.000 0.747 815 L CB -0.435 41.581 42.059 -0.072 0.000 0.896 815 L HN 0.186 nan 8.230 nan 0.000 0.432 816 K N 0.488 120.863 120.400 -0.042 0.000 2.057 816 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 816 K C 1.912 178.490 176.600 -0.037 0.000 1.050 816 K CA 1.386 57.654 56.287 -0.032 0.000 0.935 816 K CB 0.045 32.530 32.500 -0.025 0.000 0.715 816 K HN 0.336 nan 8.250 nan 0.000 0.439 817 E N 0.359 120.534 120.200 -0.041 0.000 2.077 817 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 817 E C 1.634 178.206 176.600 -0.046 0.000 0.989 817 E CA 0.928 57.304 56.400 -0.040 0.000 0.800 817 E CB 0.056 29.731 29.700 -0.041 0.000 0.746 817 E HN 0.314 nan 8.360 nan 0.000 0.452 818 E N 0.294 120.459 120.200 -0.058 0.000 2.481 818 E HA -0.032 4.316 4.350 -0.003 0.000 0.195 818 E C 0.024 176.585 176.600 -0.066 0.000 1.047 818 E CA 0.107 56.467 56.400 -0.067 0.000 0.867 818 E CB 0.269 29.916 29.700 -0.088 0.000 0.858 818 E HN 0.102 nan 8.360 nan 0.000 0.513 819 R N -0.478 119.989 120.500 -0.055 0.000 3.651 819 R HA -0.183 4.155 4.340 -0.003 0.000 0.292 819 R C -0.139 176.124 176.300 -0.062 0.000 1.161 819 R CA 0.368 56.440 56.100 -0.047 0.000 0.787 819 R CB -3.184 27.092 30.300 -0.040 0.000 1.249 819 R HN 0.212 nan 8.270 nan 0.000 0.476 820 L N 0.450 121.624 121.223 -0.082 0.000 2.399 820 L HA 0.159 4.497 4.340 -0.003 0.000 0.266 820 L C 1.971 178.784 176.870 -0.096 0.000 1.114 820 L CA -0.167 54.600 54.840 -0.120 0.000 0.804 820 L CB 0.659 42.620 42.059 -0.164 0.000 1.146 820 L HN 0.112 nan 8.230 nan 0.000 0.451 821 Q N 1.541 121.257 119.800 -0.140 0.000 2.424 821 Q HA 0.147 4.485 4.340 -0.003 0.000 0.204 821 Q C 0.559 176.477 176.000 -0.136 0.000 0.933 821 Q CA -0.071 55.690 55.803 -0.069 0.000 0.929 821 Q CB 0.341 29.036 28.738 -0.073 0.000 1.037 821 Q HN 0.770 nan 8.270 nan 0.000 0.511 822 A N 2.349 124.994 122.820 -0.292 0.000 2.520 822 A HA 0.081 4.399 4.320 -0.003 0.000 0.235 822 A C -0.143 177.364 177.584 -0.129 0.000 1.065 822 A CA 0.242 52.072 52.037 -0.345 0.000 0.764 822 A CB -0.101 18.691 19.000 -0.346 0.000 1.002 822 A HN 0.425 nan 8.150 nan 0.000 0.502 823 H N -0.107 118.964 119.070 0.002 0.000 3.046 823 H HA 0.516 5.071 4.556 -0.003 0.000 0.361 823 H C -1.458 173.885 175.328 0.024 0.000 1.235 823 H CA -1.172 54.891 56.048 0.025 0.000 1.146 823 H CB 0.640 30.448 29.762 0.078 0.000 1.859 823 H HN 0.495 nan 8.280 nan 0.000 0.548 824 L N 2.054 123.398 121.223 0.203 0.000 2.456 824 L HA 0.038 4.376 4.340 -0.003 0.000 0.272 824 L C 0.949 177.923 176.870 0.174 0.000 1.189 824 L CA -0.144 54.770 54.840 0.124 0.000 0.846 824 L CB 0.653 42.742 42.059 0.051 0.000 1.111 824 L HN 0.577 nan 8.230 nan 0.000 0.475 825 L N 3.402 124.695 121.223 0.116 0.000 2.586 825 L HA 0.345 4.683 4.340 -0.003 0.000 0.204 825 L C -0.023 176.906 176.870 0.098 0.000 1.053 825 L CA 0.257 55.158 54.840 0.102 0.000 0.856 825 L CB 0.463 42.545 42.059 0.038 0.000 1.192 825 L HN 0.430 nan 8.230 nan 0.000 0.484 826 L N -0.888 120.351 121.223 0.026 0.000 2.479 826 L HA 0.470 4.808 4.340 -0.003 0.000 0.255 826 L C -1.137 175.727 176.870 -0.010 0.000 1.026 826 L CA -0.547 54.346 54.840 0.088 0.000 0.842 826 L CB 2.316 44.354 42.059 -0.035 0.000 1.444 826 L HN -0.094 nan 8.230 nan 0.000 0.409 827 Q N 1.172 120.957 119.800 -0.024 0.000 2.323 827 Q HA 0.489 4.827 4.340 -0.003 0.000 0.271 827 Q C -1.881 174.095 176.000 -0.040 0.000 1.048 827 Q CA -0.415 55.342 55.803 -0.078 0.000 0.792 827 Q CB 2.797 31.413 28.738 -0.203 0.000 1.280 827 Q HN 0.513 nan 8.270 nan 0.000 0.441 828 V N 6.237 126.136 119.914 -0.027 0.000 2.446 828 V HA 0.230 4.348 4.120 -0.003 0.000 0.257 828 V C 0.178 176.208 176.094 -0.106 0.000 1.036 828 V CA -0.274 61.949 62.300 -0.128 0.000 1.196 828 V CB -0.263 31.605 31.823 0.074 0.000 1.446 828 V HN 0.929 nan 8.190 nan 0.000 0.558 829 H N 1.662 120.814 119.070 0.136 0.000 4.905 829 H HA -0.207 4.347 4.556 -0.003 0.000 0.065 829 H C 1.310 176.717 175.328 0.131 0.000 0.584 829 H CA 2.208 58.332 56.048 0.127 0.000 0.984 829 H CB -0.923 28.926 29.762 0.145 0.000 0.446 829 H HN 0.814 nan 8.280 nan 0.000 0.786 830 D N 1.706 122.272 120.400 0.276 0.000 2.540 830 D HA 0.158 4.796 4.640 -0.003 0.000 0.229 830 D C 0.337 176.793 176.300 0.260 0.000 1.250 830 D CA 0.535 54.706 54.000 0.285 0.000 0.817 830 D CB 0.539 41.487 40.800 0.245 0.000 1.060 830 D HN 0.738 nan 8.370 nan 0.000 0.508 831 E N 0.170 120.474 120.200 0.173 0.000 2.367 831 E HA 0.598 4.946 4.350 -0.003 0.000 0.273 831 E C -1.163 175.479 176.600 0.070 0.000 0.903 831 E CA -1.075 55.389 56.400 0.108 0.000 0.764 831 E CB 2.109 31.890 29.700 0.134 0.000 1.252 831 E HN -0.055 nan 8.360 nan 0.000 0.446 832 L N 2.403 123.652 121.223 0.042 0.000 2.341 832 L HA 0.521 4.859 4.340 -0.003 0.000 0.278 832 L C -0.747 176.155 176.870 0.054 0.000 1.005 832 L CA -1.274 53.584 54.840 0.029 0.000 0.818 832 L CB 1.449 43.515 42.059 0.012 0.000 1.259 832 L HN 0.543 nan 8.230 nan 0.000 0.418 833 I N 4.393 124.965 120.570 0.004 0.000 2.406 833 I HA 0.511 4.679 4.170 -0.003 0.000 0.290 833 I C -0.266 175.849 176.117 -0.003 0.000 0.999 833 I CA -0.398 60.879 61.300 -0.039 0.000 1.124 833 I CB 1.599 39.426 38.000 -0.287 0.000 1.289 833 I HN 0.400 nan 8.210 nan 0.000 0.441 834 L N 5.430 126.695 121.223 0.070 0.000 2.257 834 L HA 0.630 4.969 4.340 -0.003 0.000 0.257 834 L C -0.056 176.852 176.870 0.062 0.000 1.033 834 L CA -0.580 54.295 54.840 0.057 0.000 0.835 834 L CB 1.572 43.636 42.059 0.008 0.000 1.398 834 L HN 0.665 nan 8.230 nan 0.000 0.429 835 E N 0.232 120.434 120.200 0.004 0.000 2.340 835 E HA 0.920 5.268 4.350 -0.003 0.000 0.273 835 E C -1.593 174.920 176.600 -0.145 0.000 0.891 835 E CA -1.061 55.372 56.400 0.055 0.000 0.757 835 E CB 2.583 32.402 29.700 0.198 0.000 1.231 835 E HN 0.754 nan 8.360 nan 0.000 0.439 836 A N 2.306 124.971 122.820 -0.260 0.000 2.566 836 A HA 0.611 4.929 4.320 -0.003 0.000 0.290 836 A C -2.986 173.895 177.584 -1.172 0.000 1.071 836 A CA -1.389 50.084 52.037 -0.940 0.000 0.658 836 A CB 1.180 19.801 19.000 -0.632 0.000 1.285 836 A HN 0.505 nan 8.150 nan 0.000 0.427 837 P HA 0.089 nan 4.420 nan 0.000 0.267 837 P C 0.487 177.477 177.300 -0.516 0.000 1.200 837 P CA 0.113 62.552 63.100 -1.102 0.000 0.772 837 P CB 0.530 31.772 31.700 -0.763 0.000 0.855 838 K N 1.956 122.190 120.400 -0.276 0.000 2.209 838 K HA -0.193 4.125 4.320 -0.003 0.000 0.204 838 K C 0.779 177.261 176.600 -0.196 0.000 1.048 838 K CA 1.708 57.890 56.287 -0.175 0.000 0.940 838 K CB -0.380 32.089 32.500 -0.053 0.000 0.729 838 K HN 0.260 nan 8.250 nan 0.000 0.451 839 E N 1.312 121.393 120.200 -0.197 0.000 2.418 839 E HA -0.081 4.267 4.350 -0.003 0.000 0.197 839 E C 0.922 177.399 176.600 -0.205 0.000 1.026 839 E CA 0.880 57.181 56.400 -0.166 0.000 0.862 839 E CB 0.157 29.777 29.700 -0.134 0.000 0.799 839 E HN 0.511 nan 8.360 nan 0.000 0.518 840 E N -0.493 119.538 120.200 -0.283 0.000 2.481 840 E HA 0.066 4.414 4.350 -0.003 0.000 0.198 840 E C 1.280 177.686 176.600 -0.323 0.000 1.027 840 E CA -0.155 56.066 56.400 -0.299 0.000 0.900 840 E CB 0.186 29.669 29.700 -0.362 0.000 0.993 840 E HN 0.197 nan 8.360 nan 0.000 0.482 841 M N 0.996 120.389 119.600 -0.344 0.000 2.073 841 M HA -0.195 4.283 4.480 -0.003 0.000 0.258 841 M C 1.886 178.028 176.300 -0.263 0.000 1.070 841 M CA 1.712 56.764 55.300 -0.413 0.000 1.103 841 M CB -0.938 31.217 32.600 -0.740 0.000 1.321 841 M HN 0.139 nan 8.290 nan 0.000 0.405 842 E N -0.451 119.641 120.200 -0.180 0.000 2.085 842 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 842 E C 2.217 178.747 176.600 -0.118 0.000 0.994 842 E CA 0.998 57.346 56.400 -0.086 0.000 0.801 842 E CB -0.208 29.459 29.700 -0.055 0.000 0.743 842 E HN 0.485 nan 8.360 nan 0.000 0.453 843 R N 0.429 120.829 120.500 -0.167 0.000 2.092 843 R HA -0.066 4.272 4.340 -0.003 0.000 0.231 843 R C 2.535 178.682 176.300 -0.255 0.000 1.119 843 R CA 0.771 56.761 56.100 -0.183 0.000 0.970 843 R CB -0.351 29.839 30.300 -0.183 0.000 0.864 843 R HN 0.234 nan 8.270 nan 0.000 0.440 844 L N -0.134 120.870 121.223 -0.365 0.000 2.141 844 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 844 L C 2.582 179.144 176.870 -0.515 0.000 1.094 844 L CA 0.783 55.261 54.840 -0.602 0.000 0.763 844 L CB -0.510 40.927 42.059 -1.037 0.000 0.908 844 L HN 0.256 nan 8.230 nan 0.000 0.437 845 C N -0.131 119.036 119.300 -0.221 0.000 2.411 845 C HA -0.147 4.311 4.460 -0.003 0.000 0.279 845 C C 2.917 177.685 174.990 -0.370 0.000 1.288 845 C CA 0.940 59.854 59.018 -0.174 0.000 1.764 845 C CB -0.992 26.794 27.740 0.077 0.000 1.974 845 C HN 0.453 nan 8.230 nan 0.000 0.498 846 R N -0.612 119.749 120.500 -0.233 0.000 2.123 846 R HA 0.146 4.484 4.340 -0.003 0.000 0.209 846 R C 2.213 178.399 176.300 -0.189 0.000 1.078 846 R CA 0.370 56.361 56.100 -0.182 0.000 1.028 846 R CB -0.385 29.848 30.300 -0.112 0.000 0.939 846 R HN 0.450 nan 8.270 nan 0.000 0.463 847 L N 0.979 122.075 121.223 -0.213 0.000 2.005 847 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 847 L C 2.046 178.797 176.870 -0.199 0.000 1.072 847 L CA 1.311 56.034 54.840 -0.195 0.000 0.744 847 L CB -0.182 41.750 42.059 -0.212 0.000 0.895 847 L HN -0.028 nan 8.230 nan 0.000 0.433 848 V N 0.632 120.387 119.914 -0.264 0.000 2.255 848 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 848 V C -0.122 175.893 176.094 -0.132 0.000 1.051 848 V CA 2.289 64.469 62.300 -0.199 0.000 1.018 848 V CB -2.034 29.663 31.823 -0.210 0.000 0.641 848 V HN 0.392 nan 8.190 nan 0.000 0.445 849 P HA -0.179 nan 4.420 nan 0.000 0.215 849 P C 1.699 178.955 177.300 -0.074 0.000 1.153 849 P CA 1.611 64.651 63.100 -0.100 0.000 0.853 849 P CB 0.027 31.660 31.700 -0.113 0.000 0.788 850 E N -0.204 119.945 120.200 -0.084 0.000 2.038 850 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 850 E C 1.828 178.402 176.600 -0.043 0.000 1.000 850 E CA 1.394 57.761 56.400 -0.054 0.000 0.803 850 E CB -0.418 29.243 29.700 -0.064 0.000 0.750 850 E HN -0.066 nan 8.360 nan 0.000 0.448 851 V N 1.119 120.997 119.914 -0.060 0.000 2.287 851 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 851 V C 2.499 178.584 176.094 -0.014 0.000 1.053 851 V CA 2.101 64.375 62.300 -0.044 0.000 1.027 851 V CB -0.451 31.335 31.823 -0.062 0.000 0.646 851 V HN 0.382 nan 8.190 nan 0.000 0.447 852 M N -0.678 118.901 119.600 -0.034 0.000 2.175 852 M HA -0.176 4.302 4.480 -0.003 0.000 0.264 852 M C 2.147 178.531 176.300 0.140 0.000 1.063 852 M CA 1.774 57.073 55.300 -0.001 0.000 1.119 852 M CB -0.461 31.977 32.600 -0.270 0.000 1.377 852 M HN 0.369 nan 8.290 nan 0.000 0.415 853 E N -0.219 120.023 120.200 0.070 0.000 2.274 853 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 853 E C 1.575 178.209 176.600 0.057 0.000 0.996 853 E CA 0.618 57.078 56.400 0.100 0.000 0.840 853 E CB 0.105 29.835 29.700 0.050 0.000 0.772 853 E HN 0.459 nan 8.360 nan 0.000 0.491 854 Q N -0.602 119.217 119.800 0.030 0.000 2.247 854 Q HA 0.223 4.561 4.340 -0.003 0.000 0.204 854 Q C 1.648 177.648 176.000 0.000 0.000 0.872 854 Q CA 0.221 56.027 55.803 0.005 0.000 0.951 854 Q CB 0.773 29.507 28.738 -0.007 0.000 1.099 854 Q HN 0.189 nan 8.270 nan 0.000 0.501 855 A N 1.050 123.883 122.820 0.022 0.000 1.917 855 A HA -0.059 4.259 4.320 -0.003 0.000 0.219 855 A C 1.327 178.893 177.584 -0.029 0.000 1.182 855 A CA 1.923 53.965 52.037 0.008 0.000 0.633 855 A CB -0.198 18.829 19.000 0.045 0.000 0.819 855 A HN 0.245 nan 8.150 nan 0.000 0.448 856 V N -5.580 114.302 119.914 -0.054 0.000 3.181 856 V HA 0.736 4.854 4.120 -0.003 0.000 0.308 856 V C -0.661 175.375 176.094 -0.097 0.000 1.214 856 V CA -0.522 61.725 62.300 -0.089 0.000 1.053 856 V CB 1.685 33.424 31.823 -0.141 0.000 1.069 856 V HN 0.015 nan 8.190 nan 0.000 0.441 857 T N 3.449 117.940 114.554 -0.106 0.000 2.791 857 T HA 0.719 5.067 4.350 -0.003 0.000 0.288 857 T C -0.362 174.247 174.700 -0.153 0.000 0.999 857 T CA -0.199 61.845 62.100 -0.093 0.000 0.952 857 T CB 0.639 69.480 68.868 -0.046 0.000 0.938 857 T HN 0.638 nan 8.240 nan 0.000 0.444 858 L N 2.169 123.279 121.223 -0.188 0.000 2.298 858 L HA 0.567 4.905 4.340 -0.003 0.000 0.268 858 L C 1.663 178.540 176.870 0.012 0.000 1.010 858 L CA -1.203 53.462 54.840 -0.291 0.000 0.812 858 L CB 1.212 43.009 42.059 -0.437 0.000 1.331 858 L HN 0.507 nan 8.230 nan 0.000 0.450 859 R N -0.148 120.515 120.500 0.271 0.000 2.280 859 R HA 0.013 4.351 4.340 -0.003 0.000 0.207 859 R C -0.118 176.240 176.300 0.096 0.000 1.043 859 R CA 0.405 56.611 56.100 0.176 0.000 1.006 859 R CB -0.151 30.250 30.300 0.169 0.000 0.885 859 R HN 0.504 nan 8.270 nan 0.000 0.467 860 V N -2.852 117.099 119.914 0.061 0.000 3.001 860 V HA 0.584 4.702 4.120 -0.003 0.000 0.314 860 V C -2.799 173.284 176.094 -0.019 0.000 1.099 860 V CA -3.249 59.073 62.300 0.038 0.000 0.989 860 V CB 2.209 34.062 31.823 0.050 0.000 1.040 860 V HN -0.208 nan 8.190 nan 0.000 0.434 861 P HA 0.446 nan 4.420 nan 0.000 0.272 861 P C -0.902 176.363 177.300 -0.059 0.000 1.230 861 P CA -0.272 62.819 63.100 -0.015 0.000 0.788 861 P CB 0.485 32.198 31.700 0.022 0.000 0.949 862 L N 1.704 122.907 121.223 -0.033 0.000 2.317 862 L HA 0.495 4.833 4.340 -0.003 0.000 0.281 862 L C 0.449 177.353 176.870 0.056 0.000 1.024 862 L CA -0.607 54.224 54.840 -0.015 0.000 0.810 862 L CB 1.378 43.453 42.059 0.027 0.000 1.240 862 L HN 0.298 nan 8.230 nan 0.000 0.427 863 K N 2.316 122.765 120.400 0.081 0.000 2.324 863 K HA 0.671 4.990 4.320 -0.003 0.000 0.253 863 K C -1.692 174.974 176.600 0.110 0.000 0.932 863 K CA -0.570 55.767 56.287 0.085 0.000 0.799 863 K CB 2.243 34.781 32.500 0.063 0.000 1.154 863 K HN 0.317 nan 8.250 nan 0.000 0.425 864 V N 3.707 123.661 119.914 0.066 0.000 2.531 864 V HA 0.289 4.407 4.120 -0.003 0.000 0.301 864 V C -0.808 175.327 176.094 0.067 0.000 1.034 864 V CA -0.944 61.363 62.300 0.012 0.000 0.865 864 V CB 1.806 33.581 31.823 -0.080 0.000 0.995 864 V HN 0.818 nan 8.190 nan 0.000 0.424 865 D N 3.284 123.689 120.400 0.007 0.000 2.217 865 D HA 0.626 5.264 4.640 -0.003 0.000 0.248 865 D C -0.955 175.253 176.300 -0.153 0.000 1.008 865 D CA 0.135 54.058 54.000 -0.128 0.000 0.914 865 D CB 2.266 42.992 40.800 -0.123 0.000 1.182 865 D HN 0.600 nan 8.370 nan 0.000 0.451 866 Y N -1.908 118.099 120.300 -0.487 0.000 2.571 866 Y HA 0.618 5.167 4.550 -0.003 0.000 0.341 866 Y C -0.840 174.471 175.900 -0.981 0.000 1.076 866 Y CA -0.942 56.800 58.100 -0.596 0.000 1.029 866 Y CB 1.672 39.894 38.460 -0.396 0.000 1.308 866 Y HN 0.292 nan 8.280 nan 0.000 0.461 867 H N 0.701 119.576 119.070 -0.325 0.000 3.017 867 H HA 0.468 5.022 4.556 -0.003 0.000 0.346 867 H C -1.810 173.353 175.328 -0.274 0.000 1.286 867 H CA -0.949 54.917 56.048 -0.303 0.000 1.120 867 H CB 2.691 32.305 29.762 -0.247 0.000 1.860 867 H HN 0.881 nan 8.280 nan 0.000 0.542 868 Y N -1.474 118.804 120.300 -0.036 0.000 2.581 868 Y HA 0.710 5.258 4.550 -0.003 0.000 0.337 868 Y C -0.503 175.444 175.900 0.078 0.000 1.108 868 Y CA -0.704 57.404 58.100 0.013 0.000 1.033 868 Y CB 1.604 40.122 38.460 0.097 0.000 1.318 868 Y HN 0.959 nan 8.280 nan 0.000 0.459 869 G N 0.097 109.088 108.800 0.319 0.000 2.554 869 G HA2 0.368 4.326 3.960 -0.003 0.000 0.306 869 G HA3 0.368 4.326 3.960 -0.003 0.000 0.306 869 G C -0.624 174.423 174.900 0.244 0.000 1.320 869 G CA -0.458 44.779 45.100 0.228 0.000 0.800 869 G HN 0.632 nan 8.290 nan 0.000 0.481 870 S N -0.821 114.998 115.700 0.198 0.000 2.428 870 S HA 0.143 4.611 4.470 -0.003 0.000 0.230 870 S C 1.271 175.989 174.600 0.197 0.000 1.014 870 S CA 1.626 59.935 58.200 0.182 0.000 0.957 870 S CB -0.255 63.030 63.200 0.143 0.000 0.784 870 S HN 1.263 nan 8.310 nan 0.000 0.499 871 T N -3.595 111.097 114.554 0.232 0.000 2.865 871 T HA 0.339 4.688 4.350 -0.003 0.000 0.294 871 T C -0.001 174.925 174.700 0.378 0.000 1.119 871 T CA -0.814 61.458 62.100 0.286 0.000 1.007 871 T CB 0.833 69.861 68.868 0.266 0.000 1.225 871 T HN 0.143 nan 8.240 nan 0.000 0.515 872 W N 0.502 121.925 121.300 0.205 0.000 2.363 872 W HA -0.097 4.562 4.660 -0.003 0.000 0.296 872 W C 1.898 178.492 176.519 0.125 0.000 1.212 872 W CA 1.010 58.444 57.345 0.148 0.000 1.260 872 W CB -1.125 28.409 29.460 0.122 0.000 1.131 872 W HN 0.900 nan 8.180 nan 0.000 0.530 873 Y N 1.520 121.921 120.300 0.168 0.000 2.207 873 Y HA -0.239 4.309 4.550 -0.003 0.000 0.287 873 Y C 2.072 177.970 175.900 -0.003 0.000 1.156 873 Y CA 2.588 60.679 58.100 -0.016 0.000 1.182 873 Y CB -0.590 37.867 38.460 -0.006 0.000 0.979 873 Y HN -0.149 nan 8.280 nan 0.000 0.521 874 D N 0.250 120.789 120.400 0.233 0.000 2.317 874 D HA 0.035 4.673 4.640 -0.003 0.000 0.211 874 D C 0.860 177.161 176.300 0.002 0.000 0.966 874 D CA 0.905 54.965 54.000 0.099 0.000 0.876 874 D CB -0.166 40.739 40.800 0.175 0.000 0.927 874 D HN 0.348 nan 8.370 nan 0.000 0.519 875 A N 1.887 124.755 122.820 0.080 0.000 3.051 875 A HA 0.136 4.454 4.320 -0.003 0.000 0.257 875 A C 0.614 178.168 177.584 -0.050 0.000 1.785 875 A CA -0.089 51.996 52.037 0.080 0.000 1.420 875 A CB -0.743 18.385 19.000 0.213 0.000 1.063 875 A HN 0.174 nan 8.150 nan 0.000 0.630 876 K N 0.000 120.243 120.400 -0.262 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.914 56.287 -0.622 0.000 0.838 876 K CB 0.000 32.199 32.500 -0.502 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543