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 4bdp_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVRAAAKM 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 0.000 177.588 177.584 0.006 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 2.261 125.086 122.820 0.009 0.000 2.429 298 A HA 0.617 4.934 4.320 -0.004 0.000 0.242 298 A C 0.415 178.027 177.584 0.046 0.000 1.088 298 A CA 0.445 52.499 52.037 0.029 0.000 0.784 298 A CB 0.209 19.217 19.000 0.015 0.000 1.038 298 A HN 1.495 nan 8.150 nan 0.000 0.501 299 M N 1.468 121.128 119.600 0.100 0.000 2.336 299 M HA 0.554 5.032 4.480 -0.004 0.000 0.342 299 M C 0.065 176.465 176.300 0.166 0.000 1.128 299 M CA -0.406 54.971 55.300 0.127 0.000 1.016 299 M CB 1.309 33.999 32.600 0.151 0.000 1.665 299 M HN 0.812 nan 8.290 nan 0.000 0.445 300 A N 5.096 127.966 122.820 0.083 0.000 2.366 300 A HA 0.654 4.972 4.320 -0.004 0.000 0.272 300 A C -1.002 176.643 177.584 0.102 0.000 1.135 300 A CA -0.246 51.792 52.037 0.002 0.000 0.804 300 A CB -0.256 18.720 19.000 -0.039 0.000 1.064 300 A HN 0.839 nan 8.150 nan 0.000 0.499 301 F N -0.871 119.030 119.950 -0.082 0.000 2.713 301 F HA 0.671 5.195 4.527 -0.006 0.000 0.311 301 F C -0.509 175.245 175.800 -0.077 0.000 1.141 301 F CA -0.845 57.087 58.000 -0.113 0.000 0.939 301 F CB 1.036 39.998 39.000 -0.063 0.000 1.325 301 F HN 0.263 nan 8.300 nan 0.000 0.453 302 T N 2.764 117.401 114.554 0.140 0.000 2.767 302 T HA 0.423 4.771 4.350 -0.004 0.000 0.288 302 T C -0.571 174.342 174.700 0.355 0.000 0.963 302 T CA -0.307 61.870 62.100 0.129 0.000 1.019 302 T CB 1.075 70.047 68.868 0.173 0.000 0.923 302 T HN 0.708 nan 8.240 nan 0.000 0.468 303 L N 3.997 125.361 121.223 0.235 0.000 2.358 303 L HA 0.513 4.851 4.340 -0.004 0.000 0.274 303 L C 0.640 177.655 176.870 0.240 0.000 1.136 303 L CA -0.496 54.558 54.840 0.358 0.000 0.970 303 L CB -0.246 41.955 42.059 0.235 0.000 1.314 303 L HN 0.740 nan 8.230 nan 0.000 0.427 304 A N 2.671 125.635 122.820 0.240 0.000 2.425 304 A HA 0.142 4.460 4.320 -0.004 0.000 0.249 304 A C 0.568 178.186 177.584 0.057 0.000 1.084 304 A CA -0.254 51.852 52.037 0.115 0.000 0.781 304 A CB 0.186 19.220 19.000 0.058 0.000 1.019 304 A HN 0.737 nan 8.150 nan 0.000 0.490 305 D N 0.624 121.037 120.400 0.022 0.000 2.379 305 D HA 0.090 4.727 4.640 -0.004 0.000 0.208 305 D C 0.452 176.729 176.300 -0.038 0.000 1.065 305 D CA 0.618 54.620 54.000 0.002 0.000 0.848 305 D CB 0.320 41.126 40.800 0.009 0.000 0.949 305 D HN 0.747 nan 8.370 nan 0.000 0.509 306 R N -0.858 119.604 120.500 -0.063 0.000 2.692 306 R HA 0.473 4.810 4.340 -0.004 0.000 0.269 306 R C -1.159 175.056 176.300 -0.141 0.000 1.030 306 R CA -0.793 55.251 56.100 -0.094 0.000 0.882 306 R CB 1.126 31.388 30.300 -0.064 0.000 1.250 306 R HN -0.299 nan 8.270 nan 0.000 0.465 307 V N 1.689 121.501 119.914 -0.170 0.000 2.530 307 V HA 0.302 4.420 4.120 -0.004 0.000 0.282 307 V C 0.585 176.572 176.094 -0.179 0.000 1.048 307 V CA 0.176 62.344 62.300 -0.219 0.000 0.997 307 V CB 1.124 32.831 31.823 -0.194 0.000 0.987 307 V HN 0.949 nan 8.190 nan 0.000 0.477 308 T N 0.492 114.903 114.554 -0.239 0.000 2.942 308 T HA 0.433 4.781 4.350 -0.004 0.000 0.289 308 T C 0.736 175.303 174.700 -0.222 0.000 1.044 308 T CA -0.536 61.447 62.100 -0.195 0.000 1.023 308 T CB 1.925 70.686 68.868 -0.177 0.000 1.123 308 T HN 0.492 nan 8.240 nan 0.000 0.512 309 E N 0.751 120.857 120.200 -0.155 0.000 2.171 309 E HA -0.208 4.140 4.350 -0.004 0.000 0.197 309 E C 1.857 178.364 176.600 -0.155 0.000 0.997 309 E CA 2.184 58.505 56.400 -0.133 0.000 0.810 309 E CB -0.245 29.403 29.700 -0.086 0.000 0.738 309 E HN 0.897 nan 8.360 nan 0.000 0.467 310 E N -0.658 119.429 120.200 -0.189 0.000 2.418 310 E HA -0.131 4.216 4.350 -0.004 0.000 0.197 310 E C 1.647 178.174 176.600 -0.122 0.000 1.026 310 E CA 0.700 57.029 56.400 -0.119 0.000 0.862 310 E CB -0.244 29.326 29.700 -0.217 0.000 0.799 310 E HN 0.343 nan 8.360 nan 0.000 0.518 311 M N 0.698 120.014 119.600 -0.473 0.000 2.595 311 M HA 0.116 4.594 4.480 -0.004 0.000 0.248 311 M C 0.822 176.726 176.300 -0.660 0.000 1.119 311 M CA 0.652 55.514 55.300 -0.731 0.000 1.079 311 M CB 0.254 32.325 32.600 -0.881 0.000 1.472 311 M HN 0.109 nan 8.290 nan 0.000 0.501 312 L N 0.207 121.119 121.223 -0.518 0.000 3.108 312 L HA 0.456 4.793 4.340 -0.004 0.000 0.251 312 L C 0.645 177.445 176.870 -0.118 0.000 1.315 312 L CA -0.804 53.600 54.840 -0.726 0.000 1.048 312 L CB -0.501 41.283 42.059 -0.459 0.000 1.432 312 L HN 0.030 nan 8.230 nan 0.000 0.543 313 A N -0.484 122.362 122.820 0.043 0.000 2.327 313 A HA 0.126 4.443 4.320 -0.004 0.000 0.255 313 A C 0.812 178.610 177.584 0.356 0.000 1.099 313 A CA -0.253 51.906 52.037 0.203 0.000 0.801 313 A CB 0.332 19.399 19.000 0.111 0.000 1.062 313 A HN 0.307 nan 8.150 nan 0.000 0.496 314 D N -0.331 120.219 120.400 0.250 0.000 2.351 314 D HA 0.008 4.646 4.640 -0.004 0.000 0.216 314 D C 0.363 176.783 176.300 0.198 0.000 0.968 314 D CA 1.555 55.678 54.000 0.206 0.000 0.899 314 D CB 0.091 40.971 40.800 0.133 0.000 0.907 314 D HN 0.457 nan 8.370 nan 0.000 0.514 315 K N -0.585 119.972 120.400 0.261 0.000 2.561 315 K HA 0.603 4.921 4.320 -0.004 0.000 0.254 315 K C -1.926 174.929 176.600 0.424 0.000 0.942 315 K CA -0.543 55.925 56.287 0.301 0.000 0.818 315 K CB 2.056 34.713 32.500 0.262 0.000 1.306 315 K HN -0.074 nan 8.250 nan 0.000 0.435 316 A N 1.754 124.847 122.820 0.456 0.000 2.608 316 A HA 0.753 5.071 4.320 -0.004 0.000 0.292 316 A C -1.790 176.031 177.584 0.395 0.000 1.066 316 A CA -0.533 51.719 52.037 0.357 0.000 0.676 316 A CB 1.414 20.587 19.000 0.289 0.000 1.277 316 A HN 0.690 nan 8.150 nan 0.000 0.413 317 A N 0.361 123.361 122.820 0.300 0.000 2.301 317 A HA 0.657 4.975 4.320 -0.004 0.000 0.298 317 A C -0.626 177.083 177.584 0.209 0.000 1.185 317 A CA -0.206 52.013 52.037 0.303 0.000 0.830 317 A CB 0.286 19.471 19.000 0.309 0.000 1.112 317 A HN 1.939 nan 8.150 nan 0.000 0.508 318 L N 3.363 124.713 121.223 0.211 0.000 2.365 318 L HA 0.753 5.091 4.340 -0.004 0.000 0.273 318 L C -1.155 175.802 176.870 0.145 0.000 1.000 318 L CA -0.337 54.631 54.840 0.212 0.000 0.819 318 L CB 2.266 44.485 42.059 0.266 0.000 1.284 318 L HN 0.380 nan 8.230 nan 0.000 0.418 319 V N 5.581 125.569 119.914 0.124 0.000 2.443 319 V HA 0.468 4.585 4.120 -0.004 0.000 0.293 319 V C -0.751 175.391 176.094 0.081 0.000 1.021 319 V CA -0.555 61.794 62.300 0.082 0.000 0.848 319 V CB 1.860 33.708 31.823 0.042 0.000 0.998 319 V HN 0.519 nan 8.190 nan 0.000 0.424 320 V N 4.223 124.180 119.914 0.070 0.000 2.266 320 V HA 0.342 4.460 4.120 -0.004 0.000 0.271 320 V C 0.075 176.191 176.094 0.037 0.000 1.032 320 V CA -0.625 61.711 62.300 0.059 0.000 0.806 320 V CB 1.344 33.202 31.823 0.058 0.000 1.052 320 V HN 0.924 nan 8.190 nan 0.000 0.449 321 E N 3.609 123.835 120.200 0.042 0.000 2.290 321 E HA 0.388 4.736 4.350 -0.004 0.000 0.277 321 E C -0.832 175.774 176.600 0.009 0.000 1.035 321 E CA 0.067 56.491 56.400 0.040 0.000 0.873 321 E CB 1.230 30.980 29.700 0.084 0.000 1.029 321 E HN 0.424 nan 8.360 nan 0.000 0.419 322 V N 6.383 126.292 119.914 -0.008 0.000 2.380 322 V HA 0.101 4.219 4.120 -0.004 0.000 0.286 322 V C 0.772 176.828 176.094 -0.064 0.000 1.015 322 V CA -0.573 61.714 62.300 -0.022 0.000 0.834 322 V CB 1.377 33.207 31.823 0.013 0.000 1.009 322 V HN 0.698 nan 8.190 nan 0.000 0.428 323 V N 2.491 122.313 119.914 -0.153 0.000 2.488 323 V HA -0.015 4.103 4.120 -0.004 0.000 0.246 323 V C 1.246 177.246 176.094 -0.156 0.000 1.046 323 V CA 0.965 63.093 62.300 -0.286 0.000 1.053 323 V CB -0.305 31.218 31.823 -0.501 0.000 0.679 323 V HN 0.855 nan 8.190 nan 0.000 0.458 324 E N 0.867 121.009 120.200 -0.096 0.000 2.465 324 E HA -0.101 4.246 4.350 -0.004 0.000 0.260 324 E C 0.870 177.450 176.600 -0.034 0.000 0.980 324 E CA 0.099 56.461 56.400 -0.063 0.000 0.927 324 E CB 0.844 30.508 29.700 -0.059 0.000 0.934 324 E HN 0.479 nan 8.360 nan 0.000 0.459 325 E N 2.070 122.250 120.200 -0.033 0.000 2.085 325 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 325 E C 0.624 177.179 176.600 -0.075 0.000 0.994 325 E CA 0.768 57.155 56.400 -0.021 0.000 0.801 325 E CB 0.199 29.887 29.700 -0.019 0.000 0.743 325 E HN 0.297 nan 8.360 nan 0.000 0.453 326 N N 0.053 118.681 118.700 -0.119 0.000 2.462 326 N HA -0.034 4.704 4.740 -0.004 0.000 0.242 326 N C -0.263 175.117 175.510 -0.216 0.000 1.010 326 N CA -0.126 52.780 53.050 -0.240 0.000 0.939 326 N CB 0.548 38.944 38.487 -0.151 0.000 1.127 326 N HN 0.122 nan 8.380 nan 0.000 0.509 327 Y N 1.374 121.591 120.300 -0.139 0.000 2.529 327 Y HA 0.224 4.772 4.550 -0.004 0.000 0.290 327 Y C 0.081 175.834 175.900 -0.245 0.000 1.177 327 Y CA -0.490 57.508 58.100 -0.171 0.000 1.305 327 Y CB -1.287 37.088 38.460 -0.142 0.000 1.047 327 Y HN 0.441 nan 8.280 nan 0.000 0.522 328 H N 2.301 121.310 119.070 -0.102 0.000 3.026 328 H HA 0.067 4.621 4.556 -0.003 0.000 0.289 328 H C 0.292 175.044 175.328 -0.960 0.000 1.022 328 H CA 0.840 56.661 56.048 -0.378 0.000 1.477 328 H CB 0.176 29.792 29.762 -0.244 0.000 1.510 328 H HN 0.203 nan 8.280 nan 0.000 0.535 329 D N 1.118 120.610 120.400 -1.513 0.000 2.911 329 D HA -0.194 4.444 4.640 -0.004 0.000 0.227 329 D C -0.372 175.697 176.300 -0.385 0.000 1.164 329 D CA 0.842 54.256 54.000 -0.977 0.000 0.782 329 D CB -0.802 39.309 40.800 -1.147 0.000 1.094 329 D HN 0.669 nan 8.370 nan 0.000 0.425 330 A N -0.102 122.573 122.820 -0.242 0.000 2.269 330 A HA 0.722 5.040 4.320 -0.004 0.000 0.319 330 A C -2.216 175.335 177.584 -0.055 0.000 1.110 330 A CA -1.026 50.940 52.037 -0.118 0.000 0.847 330 A CB 0.768 19.724 19.000 -0.073 0.000 1.161 330 A HN 0.078 nan 8.150 nan 0.000 0.497 331 P HA 0.378 nan 4.420 nan 0.000 0.275 331 P C -0.949 176.346 177.300 -0.008 0.000 1.228 331 P CA 0.077 63.166 63.100 -0.017 0.000 0.786 331 P CB 0.453 32.142 31.700 -0.018 0.000 0.927 332 I N 2.511 123.084 120.570 0.005 0.000 2.307 332 I HA 0.059 4.227 4.170 -0.004 0.000 0.289 332 I C 1.497 177.622 176.117 0.013 0.000 1.021 332 I CA -0.556 60.749 61.300 0.009 0.000 1.224 332 I CB 1.551 39.561 38.000 0.017 0.000 1.376 332 I HN 0.188 nan 8.210 nan 0.000 0.470 333 V N 3.322 123.249 119.914 0.022 0.000 3.306 333 V HA 0.476 4.594 4.120 -0.004 0.000 0.264 333 V C 0.688 176.844 176.094 0.103 0.000 1.149 333 V CA 0.780 63.113 62.300 0.055 0.000 1.143 333 V CB -0.457 31.399 31.823 0.055 0.000 0.767 333 V HN 0.814 nan 8.190 nan 0.000 0.476 334 G N -0.730 108.110 108.800 0.066 0.000 2.387 334 G HA2 0.586 4.544 3.960 -0.004 0.000 0.294 334 G HA3 0.586 4.544 3.960 -0.004 0.000 0.294 334 G C -1.802 173.049 174.900 -0.081 0.000 1.509 334 G CA -0.676 44.440 45.100 0.027 0.000 0.806 334 G HN 0.197 nan 8.290 nan 0.000 0.546 335 I N 0.326 120.697 120.570 -0.332 0.000 2.619 335 I HA 0.707 4.874 4.170 -0.004 0.000 0.292 335 I C 0.068 176.045 176.117 -0.234 0.000 1.100 335 I CA -0.940 60.235 61.300 -0.209 0.000 1.043 335 I CB 2.342 40.217 38.000 -0.208 0.000 1.239 335 I HN 0.863 nan 8.210 nan 0.000 0.420 336 A N 5.465 128.266 122.820 -0.031 0.000 2.435 336 A HA 0.920 5.238 4.320 -0.004 0.000 0.304 336 A C -1.455 176.173 177.584 0.073 0.000 1.064 336 A CA -0.546 51.503 52.037 0.020 0.000 0.727 336 A CB 1.932 20.953 19.000 0.035 0.000 1.284 336 A HN 0.386 nan 8.150 nan 0.000 0.415 337 V N 1.637 121.612 119.914 0.102 0.000 2.686 337 V HA 0.601 4.719 4.120 -0.004 0.000 0.306 337 V C -0.844 175.315 176.094 0.109 0.000 1.065 337 V CA -0.504 61.873 62.300 0.129 0.000 0.894 337 V CB 1.842 33.719 31.823 0.089 0.000 1.004 337 V HN 0.752 nan 8.190 nan 0.000 0.424 338 V N 5.873 125.755 119.914 -0.054 0.000 2.638 338 V HA 0.641 4.759 4.120 -0.004 0.000 0.306 338 V C -0.264 175.409 176.094 -0.702 0.000 1.052 338 V CA -0.461 61.650 62.300 -0.315 0.000 0.885 338 V CB 1.879 33.481 31.823 -0.369 0.000 0.999 338 V HN 1.108 nan 8.190 nan 0.000 0.424 339 N N 2.600 120.867 118.700 -0.721 0.000 3.418 339 N HA 0.278 5.016 4.740 -0.004 0.000 0.316 339 N C 0.656 175.849 175.510 -0.528 0.000 1.601 339 N CA -0.446 52.084 53.050 -0.867 0.000 0.805 339 N CB 1.490 39.814 38.487 -0.271 0.000 1.873 339 N HN 0.540 nan 8.380 nan 0.000 0.615 340 E N 0.080 120.148 120.200 -0.220 0.000 2.160 340 E HA -0.224 4.124 4.350 -0.004 0.000 0.195 340 E C 0.565 177.107 176.600 -0.097 0.000 0.991 340 E CA 1.419 57.780 56.400 -0.065 0.000 0.810 340 E CB -0.493 29.150 29.700 -0.095 0.000 0.742 340 E HN 0.515 nan 8.360 nan 0.000 0.466 341 H N 0.817 119.927 119.070 0.066 0.000 2.548 341 H HA 0.312 4.865 4.556 -0.005 0.000 0.268 341 H C 1.259 176.580 175.328 -0.012 0.000 0.975 341 H CA 0.923 57.025 56.048 0.091 0.000 1.195 341 H CB 0.723 30.602 29.762 0.195 0.000 1.397 341 H HN 0.425 nan 8.280 nan 0.000 0.572 342 G N 0.186 108.937 108.800 -0.082 0.000 2.302 342 G HA2 0.000 3.958 3.960 -0.004 0.000 0.276 342 G HA3 0.000 3.958 3.960 -0.004 0.000 0.276 342 G C -1.297 173.237 174.900 -0.611 0.000 1.316 342 G CA -1.148 43.743 45.100 -0.349 0.000 0.988 342 G HN 0.172 nan 8.290 nan 0.000 0.479 343 R N -0.568 119.499 120.500 -0.722 0.000 2.494 343 R HA 0.710 5.048 4.340 -0.004 0.000 0.305 343 R C -1.312 174.613 176.300 -0.626 0.000 0.959 343 R CA -0.443 55.350 56.100 -0.511 0.000 0.864 343 R CB 1.370 31.572 30.300 -0.163 0.000 1.159 343 R HN 0.332 nan 8.270 nan 0.000 0.446 344 F N 1.812 121.787 119.950 0.042 0.000 2.588 344 F HA 0.491 5.019 4.527 0.002 0.000 0.310 344 F C -0.646 175.201 175.800 0.078 0.000 1.082 344 F CA -1.110 56.940 58.000 0.083 0.000 0.929 344 F CB 1.607 40.598 39.000 -0.015 0.000 1.254 344 F HN 0.346 nan 8.300 nan 0.000 0.455 345 F N 3.427 123.492 119.950 0.191 0.000 2.518 345 F HA 0.805 5.330 4.527 -0.004 0.000 0.323 345 F C -1.906 173.913 175.800 0.032 0.000 1.129 345 F CA -0.812 57.210 58.000 0.038 0.000 0.920 345 F CB 1.090 40.081 39.000 -0.015 0.000 1.160 345 F HN 0.341 nan 8.300 nan 0.000 0.440 346 L N 6.047 126.748 121.223 -0.870 0.000 2.362 346 L HA 0.578 4.916 4.340 -0.004 0.000 0.271 346 L C -0.261 176.055 176.870 -0.923 0.000 1.002 346 L CA -1.031 53.395 54.840 -0.689 0.000 0.818 346 L CB 2.178 43.879 42.059 -0.596 0.000 1.298 346 L HN 0.595 nan 8.230 nan 0.000 0.420 347 R N 3.145 123.370 120.500 -0.458 0.000 2.438 347 R HA 0.145 4.482 4.340 -0.004 0.000 0.287 347 R C -1.446 174.701 176.300 -0.256 0.000 1.077 347 R CA -1.330 54.615 56.100 -0.257 0.000 1.034 347 R CB 0.820 31.101 30.300 -0.032 0.000 0.993 347 R HN 0.380 nan 8.270 nan 0.000 0.459 348 P HA -0.178 nan 4.420 nan 0.000 0.217 348 P C 0.050 177.302 177.300 -0.079 0.000 1.150 348 P CA 1.427 64.452 63.100 -0.125 0.000 0.832 348 P CB 0.306 31.971 31.700 -0.058 0.000 0.787 349 E N 0.220 120.389 120.200 -0.051 0.000 2.160 349 E HA -0.158 4.190 4.350 -0.004 0.000 0.195 349 E C 2.181 178.755 176.600 -0.043 0.000 0.991 349 E CA 2.074 58.457 56.400 -0.028 0.000 0.810 349 E CB -1.579 28.114 29.700 -0.011 0.000 0.742 349 E HN 0.401 nan 8.360 nan 0.000 0.466 350 T N -1.352 113.155 114.554 -0.079 0.000 2.939 350 T HA 0.208 4.556 4.350 -0.004 0.000 0.254 350 T C 2.033 176.651 174.700 -0.135 0.000 1.041 350 T CA 0.729 62.775 62.100 -0.091 0.000 1.142 350 T CB -0.208 68.602 68.868 -0.098 0.000 0.874 350 T HN 0.165 nan 8.240 nan 0.000 0.452 351 A N 1.618 124.297 122.820 -0.235 0.000 1.898 351 A HA 0.272 4.590 4.320 -0.004 0.000 0.216 351 A C 2.344 179.888 177.584 -0.067 0.000 1.181 351 A CA 1.201 53.004 52.037 -0.390 0.000 0.620 351 A CB -0.887 17.628 19.000 -0.809 0.000 0.819 351 A HN 0.561 nan 8.150 nan 0.000 0.442 352 L N -0.988 120.241 121.223 0.010 0.000 2.551 352 L HA -0.011 4.326 4.340 -0.004 0.000 0.228 352 L C 2.332 179.252 176.870 0.082 0.000 1.153 352 L CA 0.571 55.481 54.840 0.117 0.000 0.851 352 L CB -0.177 41.931 42.059 0.082 0.000 0.959 352 L HN 0.438 nan 8.230 nan 0.000 0.451 353 A N -1.946 120.897 122.820 0.040 0.000 2.348 353 A HA 0.009 4.327 4.320 -0.004 0.000 0.224 353 A C 0.593 178.198 177.584 0.035 0.000 1.227 353 A CA -0.177 51.879 52.037 0.031 0.000 0.885 353 A CB -0.031 18.974 19.000 0.009 0.000 0.933 353 A HN 0.210 nan 8.150 nan 0.000 0.506 354 D N 0.542 120.975 120.400 0.054 0.000 2.347 354 D HA 0.237 4.875 4.640 -0.004 0.000 0.235 354 D C -1.876 174.484 176.300 0.100 0.000 1.149 354 D CA -1.654 52.382 54.000 0.059 0.000 0.850 354 D CB 1.552 42.374 40.800 0.037 0.000 1.061 354 D HN -0.030 nan 8.370 nan 0.000 0.487 355 P HA -0.175 nan 4.420 nan 0.000 0.216 355 P C 1.036 178.381 177.300 0.076 0.000 1.150 355 P CA 1.237 64.374 63.100 0.060 0.000 0.843 355 P CB 0.440 32.162 31.700 0.037 0.000 0.787 356 Q N -1.942 117.906 119.800 0.080 0.000 2.079 356 Q HA -0.109 4.229 4.340 -0.004 0.000 0.200 356 Q C 1.949 178.038 176.000 0.148 0.000 0.974 356 Q CA 1.298 57.153 55.803 0.087 0.000 0.840 356 Q CB -1.257 27.511 28.738 0.050 0.000 0.898 356 Q HN 0.235 nan 8.270 nan 0.000 0.430 357 F N -0.246 119.714 119.950 0.015 0.000 2.146 357 F HA -0.131 4.393 4.527 -0.004 0.000 0.298 357 F C 1.838 177.733 175.800 0.159 0.000 1.096 357 F CA 0.762 58.796 58.000 0.057 0.000 1.275 357 F CB -0.166 38.818 39.000 -0.026 0.000 1.008 357 F HN -0.149 nan 8.300 nan 0.000 0.480 358 V N 0.286 120.279 119.914 0.133 0.000 2.407 358 V HA -0.293 3.825 4.120 -0.004 0.000 0.248 358 V C 2.644 178.727 176.094 -0.018 0.000 1.055 358 V CA 1.697 64.015 62.300 0.030 0.000 1.049 358 V CB -1.423 30.437 31.823 0.062 0.000 0.662 358 V HN 0.459 nan 8.190 nan 0.000 0.455 359 A N -1.068 121.769 122.820 0.028 0.000 1.897 359 A HA -0.244 4.074 4.320 -0.004 0.000 0.215 359 A C 1.944 179.538 177.584 0.017 0.000 1.181 359 A CA 1.613 53.660 52.037 0.017 0.000 0.620 359 A CB -0.815 18.211 19.000 0.042 0.000 0.821 359 A HN 0.731 nan 8.150 nan 0.000 0.443 360 W N 0.768 121.969 121.300 -0.165 0.000 2.358 360 W HA -0.144 4.513 4.660 -0.004 0.000 0.303 360 W C 1.667 178.032 176.519 -0.257 0.000 1.208 360 W CA 1.783 59.011 57.345 -0.195 0.000 1.274 360 W CB -0.296 29.032 29.460 -0.219 0.000 1.138 360 W HN 0.234 nan 8.180 nan 0.000 0.515 361 L N 0.345 121.412 121.223 -0.260 0.000 2.042 361 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 361 L C 2.439 179.090 176.870 -0.366 0.000 1.076 361 L CA 1.638 56.214 54.840 -0.440 0.000 0.749 361 L CB -1.349 40.523 42.059 -0.312 0.000 0.893 361 L HN 0.280 nan 8.230 nan 0.000 0.432 362 G N -1.892 106.766 108.800 -0.237 0.000 3.042 362 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.212 362 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.212 362 G C 0.170 174.962 174.900 -0.180 0.000 1.166 362 G CA -0.223 44.765 45.100 -0.186 0.000 0.767 362 G HN 0.157 nan 8.290 nan 0.000 0.546 363 D N 0.935 121.203 120.400 -0.220 0.000 2.336 363 D HA 0.092 4.730 4.640 -0.004 0.000 0.249 363 D C 1.351 177.526 176.300 -0.208 0.000 1.213 363 D CA -0.425 53.470 54.000 -0.175 0.000 0.870 363 D CB 1.323 42.040 40.800 -0.138 0.000 1.076 363 D HN 0.220 nan 8.370 nan 0.000 0.483 364 E N 2.049 122.161 120.200 -0.147 0.000 2.333 364 E HA -0.172 4.176 4.350 -0.004 0.000 0.198 364 E C 1.393 177.923 176.600 -0.118 0.000 1.007 364 E CA 1.589 57.908 56.400 -0.136 0.000 0.845 364 E CB 0.002 29.645 29.700 -0.096 0.000 0.766 364 E HN 0.480 nan 8.360 nan 0.000 0.507 365 T N -2.227 112.267 114.554 -0.100 0.000 3.100 365 T HA 0.088 4.436 4.350 -0.004 0.000 0.253 365 T C 0.479 175.138 174.700 -0.069 0.000 1.118 365 T CA -0.226 61.836 62.100 -0.065 0.000 1.058 365 T CB 0.054 68.903 68.868 -0.032 0.000 0.953 365 T HN -0.132 nan 8.240 nan 0.000 0.515 366 K N 2.827 123.137 120.400 -0.150 0.000 2.268 366 K HA 0.336 4.653 4.320 -0.004 0.000 0.276 366 K C -0.439 176.018 176.600 -0.238 0.000 1.080 366 K CA -0.496 55.685 56.287 -0.178 0.000 0.910 366 K CB 1.116 33.370 32.500 -0.409 0.000 1.163 366 K HN 0.155 nan 8.250 nan 0.000 0.465 367 K N 2.577 122.927 120.400 -0.083 0.000 2.298 367 K HA 0.250 4.568 4.320 -0.004 0.000 0.280 367 K C -0.043 176.548 176.600 -0.015 0.000 1.032 367 K CA -0.434 55.821 56.287 -0.054 0.000 0.958 367 K CB 0.576 33.085 32.500 0.014 0.000 0.978 367 K HN 0.295 nan 8.250 nan 0.000 0.472 368 K N 0.449 120.827 120.400 -0.037 0.000 2.371 368 K HA 0.412 4.730 4.320 -0.004 0.000 0.251 368 K C -0.766 175.898 176.600 0.108 0.000 0.934 368 K CA -0.468 55.840 56.287 0.035 0.000 0.798 368 K CB 2.038 34.484 32.500 -0.090 0.000 1.204 368 K HN 0.329 nan 8.250 nan 0.000 0.427 369 S N 2.568 118.389 115.700 0.201 0.000 2.449 369 S HA 0.634 5.102 4.470 -0.004 0.000 0.310 369 S C -0.705 174.026 174.600 0.219 0.000 1.096 369 S CA -0.775 57.589 58.200 0.274 0.000 1.095 369 S CB 0.436 63.837 63.200 0.337 0.000 1.007 369 S HN 0.457 nan 8.310 nan 0.000 0.474 370 M N 1.968 121.657 119.600 0.149 0.000 2.779 370 M HA 0.577 5.055 4.480 -0.004 0.000 0.277 370 M C -1.669 174.677 176.300 0.078 0.000 1.284 370 M CA -0.740 54.622 55.300 0.103 0.000 0.801 370 M CB 1.699 34.321 32.600 0.035 0.000 1.712 370 M HN 0.594 nan 8.290 nan 0.000 0.453 371 F N 1.715 121.627 119.950 -0.064 0.000 2.496 371 F HA 0.363 4.888 4.527 -0.003 0.000 0.341 371 F C -0.415 175.334 175.800 -0.085 0.000 1.134 371 F CA -0.172 57.771 58.000 -0.095 0.000 0.968 371 F CB 0.786 39.747 39.000 -0.066 0.000 1.205 371 F HN 0.712 nan 8.300 nan 0.000 0.436 372 D N 3.320 123.489 120.400 -0.384 0.000 2.778 372 D HA -0.211 4.427 4.640 -0.004 0.000 0.246 372 D C 1.008 177.216 176.300 -0.152 0.000 1.107 372 D CA 1.022 54.870 54.000 -0.253 0.000 0.732 372 D CB -0.783 39.955 40.800 -0.104 0.000 1.055 372 D HN 0.606 nan 8.370 nan 0.000 0.429 373 S N 0.118 115.720 115.700 -0.163 0.000 2.442 373 S HA -0.245 4.223 4.470 -0.004 0.000 0.236 373 S C 1.851 176.347 174.600 -0.174 0.000 1.007 373 S CA 1.412 59.529 58.200 -0.138 0.000 0.965 373 S CB 0.009 63.132 63.200 -0.129 0.000 0.773 373 S HN 0.571 nan 8.310 nan 0.000 0.504 374 K N 2.020 122.307 120.400 -0.190 0.000 2.057 374 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 374 K C 2.500 178.847 176.600 -0.422 0.000 1.049 374 K CA 1.247 57.407 56.287 -0.212 0.000 0.931 374 K CB -0.266 32.159 32.500 -0.125 0.000 0.714 374 K HN 0.472 nan 8.250 nan 0.000 0.440 375 R N 0.193 120.380 120.500 -0.522 0.000 2.081 375 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 375 R C 2.049 178.000 176.300 -0.582 0.000 1.131 375 R CA 1.529 57.056 56.100 -0.954 0.000 0.960 375 R CB -0.384 29.654 30.300 -0.437 0.000 0.856 375 R HN 0.278 nan 8.270 nan 0.000 0.436 376 A N 0.862 123.505 122.820 -0.295 0.000 1.872 376 A HA 0.032 4.350 4.320 -0.004 0.000 0.214 376 A C 2.434 179.916 177.584 -0.171 0.000 1.187 376 A CA 1.326 53.261 52.037 -0.172 0.000 0.614 376 A CB -0.806 18.138 19.000 -0.094 0.000 0.826 376 A HN 0.545 nan 8.150 nan 0.000 0.442 377 A N -0.438 122.267 122.820 -0.191 0.000 1.908 377 A HA -0.061 4.257 4.320 -0.004 0.000 0.218 377 A C 2.236 179.710 177.584 -0.184 0.000 1.181 377 A CA 2.011 53.943 52.037 -0.174 0.000 0.627 377 A CB -0.948 17.954 19.000 -0.162 0.000 0.818 377 A HN 0.398 nan 8.150 nan 0.000 0.445 378 V N -0.371 119.426 119.914 -0.196 0.000 2.307 378 V HA -0.190 3.927 4.120 -0.004 0.000 0.245 378 V C 3.050 179.208 176.094 0.106 0.000 1.045 378 V CA 1.804 64.070 62.300 -0.057 0.000 1.024 378 V CB -1.215 30.626 31.823 0.031 0.000 0.651 378 V HN 0.616 nan 8.190 nan 0.000 0.449 379 A N -0.338 122.497 122.820 0.024 0.000 1.940 379 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 379 A C 2.211 179.850 177.584 0.091 0.000 1.176 379 A CA 1.786 53.890 52.037 0.111 0.000 0.631 379 A CB -0.503 18.503 19.000 0.010 0.000 0.814 379 A HN 0.514 nan 8.150 nan 0.000 0.446 380 L N -1.087 120.126 121.223 -0.016 0.000 2.109 380 L HA -0.125 4.213 4.340 -0.004 0.000 0.207 380 L C 2.527 179.329 176.870 -0.113 0.000 1.086 380 L CA 1.277 56.091 54.840 -0.043 0.000 0.760 380 L CB -0.340 41.675 42.059 -0.074 0.000 0.910 380 L HN 0.328 nan 8.230 nan 0.000 0.437 381 K N -0.578 119.658 120.400 -0.273 0.000 2.063 381 K HA -0.214 4.104 4.320 -0.004 0.000 0.208 381 K C 1.880 178.145 176.600 -0.557 0.000 1.048 381 K CA 1.778 57.678 56.287 -0.645 0.000 0.928 381 K CB -0.260 31.445 32.500 -1.325 0.000 0.713 381 K HN 0.269 nan 8.250 nan 0.000 0.442 382 W N 1.309 122.453 121.300 -0.260 0.000 2.468 382 W HA -0.096 4.562 4.660 -0.004 0.000 0.262 382 W C 1.312 177.858 176.519 0.045 0.000 1.241 382 W CA 0.738 58.137 57.345 0.090 0.000 1.232 382 W CB 0.182 29.738 29.460 0.161 0.000 1.124 382 W HN -0.044 nan 8.180 nan 0.000 0.597 383 K N -0.350 120.149 120.400 0.166 0.000 2.397 383 K HA 0.265 4.583 4.320 -0.004 0.000 0.202 383 K C 1.219 177.847 176.600 0.046 0.000 1.022 383 K CA 0.459 56.811 56.287 0.109 0.000 1.141 383 K CB 0.408 32.957 32.500 0.082 0.000 0.857 383 K HN 0.015 nan 8.250 nan 0.000 0.514 384 G N 1.976 110.777 108.800 0.001 0.000 2.198 384 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.260 384 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.260 384 G C -0.013 174.859 174.900 -0.046 0.000 1.025 384 G CA 0.156 45.240 45.100 -0.026 0.000 0.769 384 G HN 0.301 nan 8.290 nan 0.000 0.507 385 I N -0.054 120.476 120.570 -0.067 0.000 2.433 385 I HA 0.375 4.543 4.170 -0.004 0.000 0.292 385 I C 0.277 176.327 176.117 -0.110 0.000 1.001 385 I CA -0.764 60.497 61.300 -0.064 0.000 1.119 385 I CB 1.897 39.879 38.000 -0.029 0.000 1.289 385 I HN 0.081 nan 8.210 nan 0.000 0.438 386 E N 5.494 125.630 120.200 -0.108 0.000 2.227 386 E HA 0.350 4.698 4.350 -0.004 0.000 0.282 386 E C -1.472 175.042 176.600 -0.143 0.000 1.015 386 E CA -0.864 55.459 56.400 -0.129 0.000 0.823 386 E CB 1.802 31.435 29.700 -0.111 0.000 1.081 386 E HN 0.315 nan 8.360 nan 0.000 0.396 387 L N 5.521 126.651 121.223 -0.156 0.000 2.287 387 L HA 0.422 4.759 4.340 -0.004 0.000 0.287 387 L C -1.446 175.317 176.870 -0.177 0.000 1.022 387 L CA -0.221 54.512 54.840 -0.178 0.000 0.814 387 L CB 0.849 42.811 42.059 -0.161 0.000 1.217 387 L HN 0.604 nan 8.230 nan 0.000 0.420 388 C N 2.377 121.551 119.300 -0.211 0.000 3.154 388 C HA 0.816 5.274 4.460 -0.004 0.000 0.312 388 C C 1.018 175.876 174.990 -0.220 0.000 1.349 388 C CA -0.087 58.819 59.018 -0.187 0.000 1.518 388 C CB 1.448 29.089 27.740 -0.165 0.000 1.934 388 C HN 1.113 nan 8.230 nan 0.000 0.462 389 G N 0.670 109.370 108.800 -0.168 0.000 2.147 389 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.244 389 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.244 389 G C -0.147 174.671 174.900 -0.136 0.000 1.005 389 G CA 0.293 45.297 45.100 -0.161 0.000 0.713 389 G HN 0.862 nan 8.290 nan 0.000 0.515 390 V N 1.922 121.765 119.914 -0.118 0.000 2.397 390 V HA 0.371 4.489 4.120 -0.004 0.000 0.262 390 V C 1.586 177.657 176.094 -0.038 0.000 1.047 390 V CA 0.943 63.194 62.300 -0.081 0.000 1.003 390 V CB 1.085 32.853 31.823 -0.091 0.000 1.037 390 V HN 0.794 nan 8.190 nan 0.000 0.480 391 S N 4.260 119.968 115.700 0.013 0.000 2.517 391 S HA 0.243 4.711 4.470 -0.004 0.000 0.214 391 S C -0.057 174.632 174.600 0.148 0.000 0.991 391 S CA -0.084 58.148 58.200 0.054 0.000 0.906 391 S CB 0.120 63.352 63.200 0.054 0.000 0.789 391 S HN 0.541 nan 8.310 nan 0.000 0.513 392 F N 1.706 121.639 119.950 -0.029 0.000 2.588 392 F HA 0.542 5.067 4.527 -0.003 0.000 0.318 392 F C -2.062 173.715 175.800 -0.038 0.000 1.155 392 F CA -0.971 57.013 58.000 -0.026 0.000 0.967 392 F CB 1.756 40.746 39.000 -0.017 0.000 1.236 392 F HN -0.054 nan 8.300 nan 0.000 0.455 393 D N 6.125 126.012 120.400 -0.855 0.000 2.471 393 D HA 0.163 4.801 4.640 -0.004 0.000 0.245 393 D C 0.492 176.205 176.300 -0.978 0.000 1.116 393 D CA -0.302 53.298 54.000 -0.667 0.000 0.853 393 D CB 1.845 42.401 40.800 -0.407 0.000 1.123 393 D HN 0.680 nan 8.370 nan 0.000 0.540 394 L N 5.178 125.954 121.223 -0.745 0.000 2.131 394 L HA -0.071 4.267 4.340 -0.004 0.000 0.210 394 L C 1.878 178.491 176.870 -0.429 0.000 1.092 394 L CA 1.446 55.978 54.840 -0.514 0.000 0.759 394 L CB -0.578 41.464 42.059 -0.029 0.000 0.903 394 L HN 0.541 nan 8.230 nan 0.000 0.435 395 L N -1.011 119.759 121.223 -0.755 0.000 2.046 395 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 395 L C 2.200 178.856 176.870 -0.356 0.000 1.077 395 L CA 1.828 56.151 54.840 -0.862 0.000 0.747 395 L CB -0.532 40.703 42.059 -1.372 0.000 0.896 395 L HN 0.278 nan 8.230 nan 0.000 0.432 396 L N -0.645 120.377 121.223 -0.336 0.000 2.109 396 L HA -0.081 4.257 4.340 -0.004 0.000 0.207 396 L C 2.679 179.537 176.870 -0.020 0.000 1.086 396 L CA 0.921 55.681 54.840 -0.133 0.000 0.760 396 L CB -0.951 41.009 42.059 -0.166 0.000 0.910 396 L HN 0.378 nan 8.230 nan 0.000 0.437 397 A N 0.263 123.006 122.820 -0.129 0.000 1.898 397 A HA -0.120 4.197 4.320 -0.004 0.000 0.216 397 A C 2.556 180.284 177.584 0.240 0.000 1.181 397 A CA 1.606 53.679 52.037 0.060 0.000 0.620 397 A CB -0.632 18.404 19.000 0.059 0.000 0.819 397 A HN 0.367 nan 8.150 nan 0.000 0.442 398 A N -1.359 121.589 122.820 0.214 0.000 1.902 398 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 398 A C 2.150 179.895 177.584 0.268 0.000 1.181 398 A CA 1.724 53.978 52.037 0.361 0.000 0.623 398 A CB -0.874 18.310 19.000 0.307 0.000 0.818 398 A HN 0.757 nan 8.150 nan 0.000 0.443 399 Y N 0.564 120.905 120.300 0.068 0.000 2.165 399 Y HA -0.160 4.388 4.550 -0.004 0.000 0.286 399 Y C 1.889 177.824 175.900 0.058 0.000 1.155 399 Y CA 1.808 59.938 58.100 0.050 0.000 1.164 399 Y CB -0.294 38.166 38.460 -0.001 0.000 0.978 399 Y HN 0.215 nan 8.280 nan 0.000 0.513 400 L N -0.696 120.538 121.223 0.019 0.000 2.156 400 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 400 L C 2.392 179.230 176.870 -0.053 0.000 1.095 400 L CA 0.868 55.652 54.840 -0.094 0.000 0.770 400 L CB -0.502 41.567 42.059 0.017 0.000 0.914 400 L HN 0.289 nan 8.230 nan 0.000 0.439 401 L N -0.841 120.411 121.223 0.049 0.000 2.093 401 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 401 L C 0.247 177.173 176.870 0.093 0.000 1.085 401 L CA 0.917 55.793 54.840 0.061 0.000 0.755 401 L CB -0.026 42.083 42.059 0.083 0.000 0.904 401 L HN 0.249 nan 8.230 nan 0.000 0.435 402 D N -1.887 118.560 120.400 0.078 0.000 2.362 402 D HA 0.090 4.728 4.640 -0.004 0.000 0.228 402 D C -2.058 174.281 176.300 0.066 0.000 1.326 402 D CA -1.061 53.007 54.000 0.114 0.000 0.927 402 D CB 1.085 41.965 40.800 0.132 0.000 1.501 402 D HN -0.231 nan 8.370 nan 0.000 0.519 403 P HA -0.081 nan 4.420 nan 0.000 0.221 403 P C 1.127 178.495 177.300 0.114 0.000 1.145 403 P CA 0.695 63.794 63.100 -0.001 0.000 0.795 403 P CB 0.277 31.856 31.700 -0.201 0.000 0.775 404 A N -0.334 122.540 122.820 0.091 0.000 2.066 404 A HA -0.142 4.175 4.320 -0.004 0.000 0.218 404 A C 2.339 179.980 177.584 0.095 0.000 1.157 404 A CA 0.929 53.020 52.037 0.089 0.000 0.670 404 A CB -0.977 18.070 19.000 0.079 0.000 0.804 404 A HN 0.025 nan 8.150 nan 0.000 0.453 405 Q N -0.769 119.095 119.800 0.106 0.000 2.181 405 Q HA -0.102 4.235 4.340 -0.004 0.000 0.205 405 Q C 1.441 177.513 176.000 0.120 0.000 0.980 405 Q CA 1.263 57.130 55.803 0.105 0.000 0.862 405 Q CB -0.660 28.151 28.738 0.122 0.000 0.905 405 Q HN 1.043 nan 8.270 nan 0.000 0.429 406 G N 0.115 109.001 108.800 0.144 0.000 2.198 406 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.257 406 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.257 406 G C 0.021 175.014 174.900 0.155 0.000 1.042 406 G CA 0.320 45.505 45.100 0.142 0.000 0.791 406 G HN 0.220 nan 8.290 nan 0.000 0.502 407 V N 1.430 121.456 119.914 0.187 0.000 2.458 407 V HA 0.307 4.424 4.120 -0.004 0.000 0.287 407 V C 1.088 177.331 176.094 0.249 0.000 1.009 407 V CA 1.323 63.757 62.300 0.223 0.000 1.091 407 V CB 1.051 33.035 31.823 0.268 0.000 0.960 407 V HN 0.645 nan 8.190 nan 0.000 0.476 408 D N 1.884 122.439 120.400 0.258 0.000 2.556 408 D HA 0.176 4.814 4.640 -0.004 0.000 0.237 408 D C -0.215 176.284 176.300 0.332 0.000 1.296 408 D CA -0.224 53.947 54.000 0.286 0.000 0.807 408 D CB 0.419 41.324 40.800 0.176 0.000 1.084 408 D HN 0.635 nan 8.370 nan 0.000 0.510 409 D N -1.711 118.820 120.400 0.219 0.000 2.622 409 D HA 0.077 4.714 4.640 -0.004 0.000 0.255 409 D C 0.800 176.720 176.300 -0.634 0.000 1.246 409 D CA -0.838 53.024 54.000 -0.230 0.000 0.795 409 D CB 1.272 42.038 40.800 -0.057 0.000 1.369 409 D HN -0.237 nan 8.370 nan 0.000 0.425 410 V N 0.687 119.979 119.914 -1.037 0.000 2.392 410 V HA -0.234 3.884 4.120 -0.004 0.000 0.249 410 V C 3.097 179.051 176.094 -0.233 0.000 1.059 410 V CA 3.285 65.147 62.300 -0.730 0.000 1.051 410 V CB -1.339 30.170 31.823 -0.524 0.000 0.658 410 V HN 0.784 nan 8.190 nan 0.000 0.455 411 R N 0.118 120.546 120.500 -0.121 0.000 2.091 411 R HA -0.129 4.209 4.340 -0.004 0.000 0.238 411 R C 2.328 178.662 176.300 0.057 0.000 1.136 411 R CA 2.235 58.344 56.100 0.015 0.000 0.959 411 R CB -1.542 28.782 30.300 0.040 0.000 0.856 411 R HN 0.644 nan 8.270 nan 0.000 0.437 412 A N 0.549 123.400 122.820 0.051 0.000 1.933 412 A HA 0.267 4.585 4.320 -0.004 0.000 0.218 412 A C 2.805 180.486 177.584 0.161 0.000 1.175 412 A CA 1.907 54.008 52.037 0.107 0.000 0.628 412 A CB -0.749 18.325 19.000 0.122 0.000 0.814 412 A HN 0.957 nan 8.150 nan 0.000 0.444 413 A N -0.207 122.717 122.820 0.173 0.000 1.897 413 A HA 0.251 4.569 4.320 -0.004 0.000 0.215 413 A C 2.489 180.262 177.584 0.314 0.000 1.181 413 A CA 1.785 53.982 52.037 0.267 0.000 0.620 413 A CB -0.977 18.152 19.000 0.215 0.000 0.821 413 A HN 1.018 nan 8.150 nan 0.000 0.443 414 A N -0.282 122.648 122.820 0.184 0.000 1.940 414 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 414 A C 2.122 179.868 177.584 0.268 0.000 1.176 414 A CA 1.785 53.952 52.037 0.217 0.000 0.631 414 A CB -0.432 18.668 19.000 0.165 0.000 0.814 414 A HN 0.429 nan 8.150 nan 0.000 0.446 415 K N -0.859 119.666 120.400 0.208 0.000 2.103 415 K HA -0.131 4.187 4.320 -0.004 0.000 0.207 415 K C 1.971 178.658 176.600 0.144 0.000 1.048 415 K CA 1.662 58.046 56.287 0.161 0.000 0.930 415 K CB -0.327 32.244 32.500 0.120 0.000 0.716 415 K HN 0.591 nan 8.250 nan 0.000 0.444 416 M N 0.053 119.755 119.600 0.171 0.000 2.260 416 M HA -0.195 4.282 4.480 -0.004 0.000 0.261 416 M C 1.097 177.426 176.300 0.048 0.000 1.066 416 M CA 1.570 56.933 55.300 0.105 0.000 1.082 416 M CB -0.032 32.652 32.600 0.141 0.000 1.388 416 M HN -0.174 nan 8.290 nan 0.000 0.419 417 K N 0.180 120.650 120.400 0.117 0.000 2.699 417 K HA 0.094 4.412 4.320 -0.004 0.000 0.210 417 K C -0.318 176.361 176.600 0.131 0.000 1.076 417 K CA 0.024 56.360 56.287 0.083 0.000 1.109 417 K CB 0.426 32.987 32.500 0.102 0.000 0.862 417 K HN 0.083 nan 8.250 nan 0.000 0.470 418 Q N -1.461 118.410 119.800 0.119 0.000 2.481 418 Q HA -0.289 4.049 4.340 -0.004 0.000 0.272 418 Q C -0.947 175.136 176.000 0.138 0.000 1.157 418 Q CA 0.917 56.781 55.803 0.100 0.000 0.935 418 Q CB -2.941 25.831 28.738 0.057 0.000 1.338 418 Q HN 0.467 nan 8.270 nan 0.000 0.494 419 Y N 0.474 120.814 120.300 0.067 0.000 2.334 419 Y HA 0.380 4.931 4.550 0.002 0.000 0.336 419 Y C 0.637 176.573 175.900 0.060 0.000 0.960 419 Y CA -0.666 57.475 58.100 0.068 0.000 1.164 419 Y CB 0.973 39.490 38.460 0.095 0.000 1.155 419 Y HN 0.053 nan 8.280 nan 0.000 0.478 420 E N 3.615 123.778 120.200 -0.063 0.000 2.758 420 E HA 0.258 4.606 4.350 -0.004 0.000 0.215 420 E C 0.355 176.931 176.600 -0.040 0.000 0.985 420 E CA -0.076 56.336 56.400 0.020 0.000 1.102 420 E CB 0.794 30.496 29.700 0.004 0.000 1.042 420 E HN 0.640 nan 8.360 nan 0.000 0.480 421 A N 1.394 124.089 122.820 -0.209 0.000 2.543 421 A HA 0.273 4.591 4.320 -0.004 0.000 0.258 421 A C 0.070 177.731 177.584 0.130 0.000 1.391 421 A CA 0.062 52.032 52.037 -0.112 0.000 1.066 421 A CB 0.006 18.820 19.000 -0.309 0.000 0.972 421 A HN 0.110 nan 8.150 nan 0.000 0.560 422 V N -0.581 119.430 119.914 0.162 0.000 2.891 422 V HA 0.456 4.573 4.120 -0.004 0.000 0.304 422 V C -0.885 175.283 176.094 0.124 0.000 1.171 422 V CA -0.989 61.413 62.300 0.170 0.000 0.943 422 V CB 1.953 33.893 31.823 0.195 0.000 1.037 422 V HN 0.628 nan 8.190 nan 0.000 0.427 423 R N 5.191 125.767 120.500 0.127 0.000 2.500 423 R HA 0.545 4.882 4.340 -0.004 0.000 0.275 423 R C -2.528 173.809 176.300 0.062 0.000 1.051 423 R CA -1.631 54.492 56.100 0.037 0.000 1.088 423 R CB 1.085 31.324 30.300 -0.102 0.000 1.063 423 R HN 0.513 nan 8.270 nan 0.000 0.511 424 P HA 0.010 nan 4.420 nan 0.000 0.271 424 P C -0.301 176.988 177.300 -0.019 0.000 1.218 424 P CA -0.138 62.972 63.100 0.017 0.000 0.780 424 P CB 0.631 32.336 31.700 0.009 0.000 0.901 425 D N 1.200 121.643 120.400 0.070 0.000 2.123 425 D HA -0.193 4.444 4.640 -0.004 0.000 0.196 425 D C 1.575 177.894 176.300 0.032 0.000 0.992 425 D CA 1.405 55.479 54.000 0.123 0.000 0.833 425 D CB -0.214 40.770 40.800 0.306 0.000 0.954 425 D HN 0.593 nan 8.370 nan 0.000 0.455 426 E N 0.185 120.420 120.200 0.058 0.000 2.160 426 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 426 E C 1.868 178.447 176.600 -0.034 0.000 0.991 426 E CA 0.941 57.368 56.400 0.045 0.000 0.810 426 E CB 0.030 29.758 29.700 0.046 0.000 0.742 426 E HN 0.189 nan 8.360 nan 0.000 0.466 427 A N 0.060 122.826 122.820 -0.090 0.000 2.015 427 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 427 A C 2.182 179.634 177.584 -0.220 0.000 1.163 427 A CA 1.015 52.977 52.037 -0.125 0.000 0.646 427 A CB -0.006 18.923 19.000 -0.118 0.000 0.806 427 A HN 0.204 nan 8.150 nan 0.000 0.448 428 V N -2.183 117.495 119.914 -0.393 0.000 2.575 428 V HA -0.077 4.041 4.120 -0.004 0.000 0.242 428 V C 2.029 177.836 176.094 -0.478 0.000 1.045 428 V CA 1.199 63.142 62.300 -0.595 0.000 1.065 428 V CB -0.800 30.320 31.823 -1.173 0.000 0.717 428 V HN 0.616 nan 8.190 nan 0.000 0.467 429 Y N 0.919 121.177 120.300 -0.070 0.000 2.510 429 Y HA 0.522 5.071 4.550 -0.002 0.000 0.273 429 Y C 1.543 177.434 175.900 -0.016 0.000 1.119 429 Y CA 0.213 58.299 58.100 -0.023 0.000 1.286 429 Y CB -0.491 37.974 38.460 0.008 0.000 1.061 429 Y HN 0.331 nan 8.280 nan 0.000 0.542 430 G N 1.123 109.974 108.800 0.084 0.000 2.760 430 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.246 430 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.246 430 G C -0.792 174.155 174.900 0.077 0.000 1.359 430 G CA -0.325 44.809 45.100 0.056 0.000 0.861 430 G HN 0.273 nan 8.290 nan 0.000 0.541 431 K N 0.456 120.887 120.400 0.051 0.000 2.395 431 K HA 0.764 5.082 4.320 -0.004 0.000 0.247 431 K C 1.307 177.928 176.600 0.035 0.000 0.973 431 K CA 0.966 57.281 56.287 0.047 0.000 0.828 431 K CB 1.240 33.764 32.500 0.040 0.000 1.272 431 K HN 2.654 nan 8.250 nan 0.000 0.439 432 G N 1.817 110.635 108.800 0.030 0.000 2.692 432 G HA2 -0.476 3.482 3.960 -0.004 0.000 0.339 432 G HA3 -0.476 3.482 3.960 -0.004 0.000 0.339 432 G C 1.073 175.984 174.900 0.018 0.000 1.226 432 G CA 2.205 47.318 45.100 0.021 0.000 0.979 432 G HN 1.167 nan 8.290 nan 0.000 0.549 433 A N 0.372 123.201 122.820 0.015 0.000 1.929 433 A HA 0.180 4.497 4.320 -0.004 0.000 0.216 433 A C 2.114 179.708 177.584 0.017 0.000 1.176 433 A CA 2.660 54.705 52.037 0.013 0.000 0.628 433 A CB -0.419 18.587 19.000 0.010 0.000 0.816 433 A HN 1.275 nan 8.150 nan 0.000 0.444 434 K N -0.247 120.165 120.400 0.020 0.000 2.525 434 K HA 0.075 4.393 4.320 -0.004 0.000 0.192 434 K C 0.963 177.584 176.600 0.036 0.000 1.029 434 K CA -0.103 56.198 56.287 0.023 0.000 1.029 434 K CB -0.031 32.480 32.500 0.019 0.000 0.814 434 K HN 0.200 nan 8.250 nan 0.000 0.503 435 R N 1.320 121.844 120.500 0.040 0.000 2.758 435 R HA 0.236 4.573 4.340 -0.004 0.000 0.263 435 R C -0.555 175.782 176.300 0.062 0.000 1.010 435 R CA 1.089 57.225 56.100 0.061 0.000 1.114 435 R CB 0.363 30.689 30.300 0.043 0.000 0.985 435 R HN 0.446 nan 8.270 nan 0.000 0.439 436 A N 1.754 124.634 122.820 0.101 0.000 2.602 436 A HA 0.194 4.512 4.320 -0.004 0.000 0.301 436 A C -1.337 176.357 177.584 0.184 0.000 0.972 436 A CA -0.807 51.286 52.037 0.094 0.000 0.704 436 A CB 0.508 19.549 19.000 0.068 0.000 1.264 436 A HN 0.353 nan 8.150 nan 0.000 0.410 437 V N 3.300 123.297 119.914 0.139 0.000 2.488 437 V HA 0.477 4.595 4.120 -0.004 0.000 0.277 437 V C -1.203 174.985 176.094 0.157 0.000 1.046 437 V CA -0.569 61.855 62.300 0.207 0.000 0.986 437 V CB 0.406 32.298 31.823 0.115 0.000 0.989 437 V HN 0.879 nan 8.190 nan 0.000 0.475 438 P HA 0.293 nan 4.420 nan 0.000 0.289 438 P C -0.530 176.802 177.300 0.053 0.000 1.299 438 P CA -0.640 62.499 63.100 0.067 0.000 0.766 438 P CB 0.667 32.374 31.700 0.012 0.000 1.226 439 D N -0.318 120.095 120.400 0.021 0.000 2.382 439 D HA -0.027 4.611 4.640 -0.004 0.000 0.240 439 D C 1.326 177.622 176.300 -0.006 0.000 1.146 439 D CA 0.030 54.037 54.000 0.013 0.000 0.897 439 D CB 0.667 41.468 40.800 0.002 0.000 1.197 439 D HN 0.495 nan 8.370 nan 0.000 0.432 440 E N 1.354 121.547 120.200 -0.011 0.000 2.108 440 E HA -0.222 4.126 4.350 -0.004 0.000 0.203 440 E C -0.978 175.529 176.600 -0.155 0.000 1.022 440 E CA 1.634 57.989 56.400 -0.074 0.000 0.823 440 E CB -0.358 29.319 29.700 -0.038 0.000 0.744 440 E HN 0.284 nan 8.360 nan 0.000 0.456 441 P HA -0.156 nan 4.420 nan 0.000 0.215 441 P C 1.521 178.796 177.300 -0.042 0.000 1.157 441 P CA 1.150 64.221 63.100 -0.048 0.000 0.868 441 P CB 0.002 31.689 31.700 -0.023 0.000 0.788 442 V N -0.121 119.766 119.914 -0.044 0.000 2.307 442 V HA -0.203 3.914 4.120 -0.004 0.000 0.245 442 V C 2.476 178.539 176.094 -0.052 0.000 1.045 442 V CA 1.427 63.700 62.300 -0.045 0.000 1.024 442 V CB -1.174 30.618 31.823 -0.052 0.000 0.651 442 V HN 0.102 nan 8.190 nan 0.000 0.449 443 L N 0.125 121.318 121.223 -0.051 0.000 1.989 443 L HA -0.206 4.132 4.340 -0.004 0.000 0.211 443 L C 2.631 179.439 176.870 -0.104 0.000 1.071 443 L CA 2.269 57.112 54.840 0.005 0.000 0.749 443 L CB -0.714 41.379 42.059 0.057 0.000 0.890 443 L HN 0.381 nan 8.230 nan 0.000 0.431 444 A N -0.672 121.898 122.820 -0.417 0.000 1.908 444 A HA -0.294 4.024 4.320 -0.004 0.000 0.218 444 A C 2.189 179.407 177.584 -0.610 0.000 1.181 444 A CA 2.042 53.582 52.037 -0.828 0.000 0.627 444 A CB -0.637 17.733 19.000 -1.050 0.000 0.818 444 A HN 0.592 nan 8.150 nan 0.000 0.445 445 E N -1.648 118.378 120.200 -0.290 0.000 2.152 445 E HA -0.212 4.136 4.350 -0.004 0.000 0.192 445 E C 1.899 178.437 176.600 -0.103 0.000 0.983 445 E CA 1.010 57.293 56.400 -0.196 0.000 0.818 445 E CB -0.156 29.610 29.700 0.110 0.000 0.758 445 E HN 0.801 nan 8.360 nan 0.000 0.467 446 H N 0.916 119.899 119.070 -0.146 0.000 2.321 446 H HA -0.061 4.492 4.556 -0.005 0.000 0.300 446 H C 2.048 177.333 175.328 -0.072 0.000 1.087 446 H CA 1.615 57.601 56.048 -0.103 0.000 1.319 446 H CB -0.335 29.351 29.762 -0.128 0.000 1.379 446 H HN 0.100 nan 8.280 nan 0.000 0.501 447 L N -0.673 120.463 121.223 -0.144 0.000 2.083 447 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 447 L C 2.583 179.367 176.870 -0.144 0.000 1.083 447 L CA 1.024 55.780 54.840 -0.141 0.000 0.752 447 L CB -0.530 41.571 42.059 0.070 0.000 0.899 447 L HN 0.198 nan 8.230 nan 0.000 0.433 448 V N -0.057 119.726 119.914 -0.217 0.000 2.358 448 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 448 V C 2.658 178.684 176.094 -0.113 0.000 1.047 448 V CA 1.630 63.792 62.300 -0.230 0.000 1.035 448 V CB -0.507 30.995 31.823 -0.535 0.000 0.658 448 V HN 0.406 nan 8.190 nan 0.000 0.452 449 R N -0.217 120.232 120.500 -0.086 0.000 2.096 449 R HA -0.126 4.212 4.340 -0.004 0.000 0.235 449 R C 2.398 178.694 176.300 -0.007 0.000 1.127 449 R CA 1.200 57.307 56.100 0.010 0.000 0.968 449 R CB -0.234 30.103 30.300 0.062 0.000 0.861 449 R HN 0.495 nan 8.270 nan 0.000 0.440 450 K N 0.161 120.491 120.400 -0.115 0.000 2.057 450 K HA -0.047 4.271 4.320 -0.004 0.000 0.206 450 K C 2.129 178.692 176.600 -0.062 0.000 1.050 450 K CA 1.262 57.466 56.287 -0.139 0.000 0.935 450 K CB -0.095 32.246 32.500 -0.265 0.000 0.715 450 K HN 0.114 nan 8.250 nan 0.000 0.439 451 A N 1.568 124.365 122.820 -0.038 0.000 1.972 451 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 451 A C 2.348 179.966 177.584 0.057 0.000 1.169 451 A CA 1.739 53.788 52.037 0.020 0.000 0.635 451 A CB -0.492 18.513 19.000 0.008 0.000 0.810 451 A HN 0.327 nan 8.150 nan 0.000 0.446 452 A N -0.116 122.728 122.820 0.040 0.000 1.898 452 A HA 0.211 4.529 4.320 -0.004 0.000 0.216 452 A C 2.489 180.131 177.584 0.098 0.000 1.181 452 A CA 1.886 53.985 52.037 0.104 0.000 0.620 452 A CB -0.942 18.129 19.000 0.119 0.000 0.819 452 A HN 0.980 nan 8.150 nan 0.000 0.442 453 A N 0.011 122.810 122.820 -0.036 0.000 1.877 453 A HA -0.080 4.238 4.320 -0.004 0.000 0.216 453 A C 2.097 179.562 177.584 -0.198 0.000 1.186 453 A CA 1.548 53.364 52.037 -0.369 0.000 0.620 453 A CB -0.628 18.157 19.000 -0.360 0.000 0.822 453 A HN 0.476 nan 8.150 nan 0.000 0.443 454 I N -1.720 118.834 120.570 -0.026 0.000 2.226 454 I HA -0.287 3.881 4.170 -0.004 0.000 0.245 454 I C 2.485 178.685 176.117 0.139 0.000 1.100 454 I CA 1.368 62.713 61.300 0.074 0.000 1.374 454 I CB -0.306 37.788 38.000 0.156 0.000 1.057 454 I HN 0.702 nan 8.210 nan 0.000 0.413 455 W N 1.984 123.262 121.300 -0.037 0.000 2.338 455 W HA -0.207 4.448 4.660 -0.009 0.000 0.304 455 W C 2.203 178.689 176.519 -0.055 0.000 1.212 455 W CA 1.396 58.725 57.345 -0.027 0.000 1.264 455 W CB 0.069 29.531 29.460 0.003 0.000 1.142 455 W HN 0.146 nan 8.180 nan 0.000 0.512 456 E N 0.572 120.815 120.200 0.072 0.000 2.112 456 E HA -0.117 4.231 4.350 -0.004 0.000 0.190 456 E C 2.196 178.745 176.600 -0.086 0.000 0.979 456 E CA 1.089 57.468 56.400 -0.035 0.000 0.814 456 E CB -0.740 28.974 29.700 0.023 0.000 0.762 456 E HN 0.417 nan 8.360 nan 0.000 0.460 457 L N 0.821 121.988 121.223 -0.093 0.000 2.492 457 L HA 0.007 4.345 4.340 -0.004 0.000 0.223 457 L C 2.407 179.287 176.870 0.017 0.000 1.132 457 L CA 0.298 55.158 54.840 0.034 0.000 0.850 457 L CB -0.172 41.916 42.059 0.048 0.000 0.966 457 L HN 0.100 nan 8.230 nan 0.000 0.454 458 E N 0.900 120.945 120.200 -0.258 0.000 2.049 458 E HA -0.295 4.053 4.350 -0.004 0.000 0.198 458 E C 2.389 178.692 176.600 -0.495 0.000 1.007 458 E CA 1.406 57.358 56.400 -0.746 0.000 0.809 458 E CB 0.011 29.213 29.700 -0.830 0.000 0.749 458 E HN 0.271 nan 8.360 nan 0.000 0.450 459 R N 0.007 120.324 120.500 -0.306 0.000 2.082 459 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 459 R C -0.585 175.665 176.300 -0.084 0.000 1.136 459 R CA 2.080 58.063 56.100 -0.196 0.000 0.935 459 R CB -1.308 28.888 30.300 -0.173 0.000 0.842 459 R HN 0.317 nan 8.270 nan 0.000 0.430 460 P HA -0.156 nan 4.420 nan 0.000 0.216 460 P C 1.238 178.528 177.300 -0.017 0.000 1.150 460 P CA 1.426 64.518 63.100 -0.015 0.000 0.837 460 P CB -0.276 31.427 31.700 0.006 0.000 0.786 461 F N -0.646 119.291 119.950 -0.022 0.000 2.163 461 F HA -0.046 4.477 4.527 -0.006 0.000 0.297 461 F C 2.543 178.390 175.800 0.078 0.000 1.094 461 F CA 1.107 59.154 58.000 0.078 0.000 1.290 461 F CB -1.159 37.989 39.000 0.248 0.000 1.017 461 F HN -0.244 nan 8.300 nan 0.000 0.483 462 L N -0.533 120.798 121.223 0.180 0.000 2.141 462 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 462 L C 1.966 178.862 176.870 0.044 0.000 1.094 462 L CA 1.040 55.949 54.840 0.114 0.000 0.763 462 L CB -0.565 41.490 42.059 -0.007 0.000 0.908 462 L HN 0.045 nan 8.230 nan 0.000 0.437 463 D N -0.187 120.213 120.400 0.001 0.000 2.117 463 D HA -0.224 4.414 4.640 -0.004 0.000 0.197 463 D C 2.050 178.335 176.300 -0.024 0.000 0.987 463 D CA 1.148 55.135 54.000 -0.022 0.000 0.829 463 D CB 0.073 40.849 40.800 -0.040 0.000 0.961 463 D HN 0.332 nan 8.370 nan 0.000 0.460 464 E N -0.021 120.156 120.200 -0.039 0.000 2.107 464 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 464 E C 2.273 178.858 176.600 -0.024 0.000 0.982 464 E CA 0.221 56.587 56.400 -0.057 0.000 0.809 464 E CB 0.010 29.636 29.700 -0.123 0.000 0.756 464 E HN 0.204 nan 8.360 nan 0.000 0.459 465 L N 0.383 121.619 121.223 0.021 0.000 2.046 465 L HA -0.187 4.150 4.340 -0.004 0.000 0.208 465 L C 2.794 179.672 176.870 0.013 0.000 1.077 465 L CA 1.250 56.115 54.840 0.041 0.000 0.747 465 L CB -0.298 41.824 42.059 0.106 0.000 0.896 465 L HN 0.074 nan 8.230 nan 0.000 0.432 466 R N 0.308 120.815 120.500 0.011 0.000 2.081 466 R HA -0.133 4.205 4.340 -0.004 0.000 0.235 466 R C 2.367 178.653 176.300 -0.025 0.000 1.131 466 R CA 1.462 57.559 56.100 -0.005 0.000 0.960 466 R CB -0.230 30.067 30.300 -0.005 0.000 0.856 466 R HN 0.160 nan 8.270 nan 0.000 0.436 467 R N -0.161 120.323 120.500 -0.027 0.000 2.105 467 R HA -0.056 4.281 4.340 -0.004 0.000 0.239 467 R C 1.303 177.578 176.300 -0.042 0.000 1.135 467 R CA 1.577 57.658 56.100 -0.032 0.000 0.967 467 R CB -0.332 29.949 30.300 -0.032 0.000 0.861 467 R HN 0.271 nan 8.270 nan 0.000 0.442 468 N N 0.759 119.429 118.700 -0.050 0.000 2.521 468 N HA -0.056 4.682 4.740 -0.004 0.000 0.188 468 N C -0.456 175.001 175.510 -0.088 0.000 1.146 468 N CA 0.439 53.445 53.050 -0.073 0.000 0.893 468 N CB 0.158 38.597 38.487 -0.080 0.000 0.975 468 N HN 0.188 nan 8.380 nan 0.000 0.451 469 E N -0.684 119.464 120.200 -0.086 0.000 2.513 469 E HA -0.263 4.085 4.350 -0.004 0.000 0.257 469 E C -0.279 176.273 176.600 -0.080 0.000 1.098 469 E CA 0.277 56.595 56.400 -0.137 0.000 0.752 469 E CB -1.561 27.957 29.700 -0.304 0.000 1.324 469 E HN 0.541 nan 8.360 nan 0.000 0.403 470 Q N -0.482 119.312 119.800 -0.011 0.000 2.159 470 Q HA -0.008 4.330 4.340 -0.004 0.000 0.217 470 Q C 1.354 177.387 176.000 0.054 0.000 0.818 470 Q CA 0.212 56.041 55.803 0.042 0.000 1.008 470 Q CB 0.497 29.253 28.738 0.029 0.000 1.148 470 Q HN 0.353 nan 8.270 nan 0.000 0.491 471 D N 0.911 121.336 120.400 0.043 0.000 2.117 471 D HA -0.215 4.423 4.640 -0.004 0.000 0.197 471 D C 1.527 177.862 176.300 0.057 0.000 0.987 471 D CA 1.010 55.043 54.000 0.055 0.000 0.829 471 D CB -0.065 40.758 40.800 0.039 0.000 0.961 471 D HN 0.147 nan 8.370 nan 0.000 0.460 472 R N 0.028 120.562 120.500 0.056 0.000 2.115 472 R HA 0.113 4.451 4.340 -0.004 0.000 0.226 472 R C 2.655 178.986 176.300 0.052 0.000 1.100 472 R CA 0.156 56.288 56.100 0.053 0.000 0.980 472 R CB -0.291 30.046 30.300 0.061 0.000 0.875 472 R HN 0.198 nan 8.270 nan 0.000 0.445 473 L N 0.787 122.050 121.223 0.066 0.000 2.012 473 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 473 L C 2.239 179.133 176.870 0.041 0.000 1.073 473 L CA 1.394 56.266 54.840 0.053 0.000 0.748 473 L CB -0.215 41.881 42.059 0.062 0.000 0.891 473 L HN 0.243 nan 8.230 nan 0.000 0.431 474 L N -0.972 120.279 121.223 0.047 0.000 2.023 474 L HA -0.135 4.203 4.340 -0.004 0.000 0.205 474 L C 2.213 179.096 176.870 0.020 0.000 1.073 474 L CA 1.615 56.475 54.840 0.034 0.000 0.745 474 L CB -0.349 41.742 42.059 0.054 0.000 0.900 474 L HN -0.037 nan 8.230 nan 0.000 0.435 475 V N -0.384 119.552 119.914 0.036 0.000 2.548 475 V HA -0.143 3.975 4.120 -0.004 0.000 0.249 475 V C 2.148 178.249 176.094 0.012 0.000 1.055 475 V CA 1.858 64.174 62.300 0.027 0.000 1.065 475 V CB -0.572 31.276 31.823 0.041 0.000 0.681 475 V HN 0.513 nan 8.190 nan 0.000 0.462 476 E N -1.068 119.140 120.200 0.015 0.000 2.431 476 E HA 0.121 4.469 4.350 -0.004 0.000 0.200 476 E C 1.579 178.179 176.600 0.000 0.000 0.995 476 E CA 0.151 56.555 56.400 0.006 0.000 0.915 476 E CB 0.653 30.360 29.700 0.011 0.000 0.930 476 E HN 0.425 nan 8.360 nan 0.000 0.496 477 L N 0.453 121.679 121.223 0.004 0.000 2.670 477 L HA 0.103 4.440 4.340 -0.004 0.000 0.177 477 L C 1.850 178.717 176.870 -0.004 0.000 1.181 477 L CA 0.684 55.524 54.840 -0.001 0.000 0.856 477 L CB 0.229 42.291 42.059 0.005 0.000 1.205 477 L HN -0.209 nan 8.230 nan 0.000 0.506 478 E N 0.039 120.242 120.200 0.004 0.000 2.077 478 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 478 E C 2.018 178.598 176.600 -0.034 0.000 0.989 478 E CA 1.430 57.828 56.400 -0.004 0.000 0.800 478 E CB -0.236 29.476 29.700 0.021 0.000 0.746 478 E HN 0.616 nan 8.360 nan 0.000 0.452 479 Q N -0.121 119.654 119.800 -0.041 0.000 2.046 479 Q HA -0.099 4.239 4.340 -0.004 0.000 0.200 479 Q C -0.538 175.430 176.000 -0.053 0.000 0.975 479 Q CA 1.471 57.237 55.803 -0.062 0.000 0.836 479 Q CB -0.847 27.855 28.738 -0.061 0.000 0.896 479 Q HN 0.239 nan 8.270 nan 0.000 0.428 480 P HA -0.152 nan 4.420 nan 0.000 0.218 480 P C 1.258 178.534 177.300 -0.040 0.000 1.149 480 P CA 0.852 63.929 63.100 -0.038 0.000 0.817 480 P CB -0.010 31.673 31.700 -0.029 0.000 0.785 481 L N -0.431 120.770 121.223 -0.037 0.000 2.083 481 L HA -0.112 4.226 4.340 -0.004 0.000 0.209 481 L C 2.440 179.283 176.870 -0.044 0.000 1.083 481 L CA 1.907 56.723 54.840 -0.041 0.000 0.752 481 L CB -1.474 40.563 42.059 -0.037 0.000 0.899 481 L HN -0.087 nan 8.230 nan 0.000 0.433 482 S N -1.098 114.573 115.700 -0.049 0.000 2.374 482 S HA -0.241 4.227 4.470 -0.004 0.000 0.227 482 S C 2.083 176.657 174.600 -0.043 0.000 1.037 482 S CA 1.904 60.073 58.200 -0.052 0.000 1.024 482 S CB -0.471 62.681 63.200 -0.081 0.000 0.861 482 S HN 0.701 nan 8.310 nan 0.000 0.456 483 S N 1.150 116.820 115.700 -0.050 0.000 2.383 483 S HA 0.046 4.514 4.470 -0.004 0.000 0.227 483 S C 1.757 176.341 174.600 -0.026 0.000 1.026 483 S CA 1.357 59.529 58.200 -0.047 0.000 0.981 483 S CB -0.429 62.738 63.200 -0.055 0.000 0.818 483 S HN 0.556 nan 8.310 nan 0.000 0.472 484 I N 1.337 121.891 120.570 -0.026 0.000 2.252 484 I HA -0.147 4.021 4.170 -0.004 0.000 0.245 484 I C 2.050 178.167 176.117 0.000 0.000 1.102 484 I CA 1.018 62.307 61.300 -0.019 0.000 1.385 484 I CB -0.345 37.633 38.000 -0.036 0.000 1.064 484 I HN 0.225 nan 8.210 nan 0.000 0.414 485 L N 0.467 121.690 121.223 -0.001 0.000 2.083 485 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 485 L C 2.838 179.809 176.870 0.169 0.000 1.083 485 L CA 1.275 56.149 54.840 0.057 0.000 0.752 485 L CB -0.703 41.389 42.059 0.056 0.000 0.899 485 L HN 0.244 nan 8.230 nan 0.000 0.433 486 A N -0.162 122.726 122.820 0.113 0.000 1.933 486 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 486 A C 2.164 179.853 177.584 0.175 0.000 1.175 486 A CA 1.583 53.702 52.037 0.137 0.000 0.628 486 A CB -0.361 18.650 19.000 0.019 0.000 0.814 486 A HN 0.449 nan 8.150 nan 0.000 0.444 487 E N -0.777 119.488 120.200 0.108 0.000 2.072 487 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 487 E C 2.090 178.767 176.600 0.128 0.000 0.985 487 E CA 1.381 57.846 56.400 0.108 0.000 0.801 487 E CB -0.250 29.472 29.700 0.036 0.000 0.750 487 E HN 0.658 nan 8.360 nan 0.000 0.452 488 M N 0.622 120.298 119.600 0.127 0.000 2.086 488 M HA -0.198 4.280 4.480 -0.004 0.000 0.261 488 M C 2.066 178.507 176.300 0.234 0.000 1.067 488 M CA 1.598 56.984 55.300 0.143 0.000 1.116 488 M CB -0.159 32.537 32.600 0.160 0.000 1.348 488 M HN 0.051 nan 8.290 nan 0.000 0.407 489 E N -0.357 120.066 120.200 0.371 0.000 2.077 489 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 489 E C 1.833 178.758 176.600 0.541 0.000 0.989 489 E CA 1.243 57.935 56.400 0.486 0.000 0.800 489 E CB -0.293 29.796 29.700 0.648 0.000 0.746 489 E HN 0.394 nan 8.360 nan 0.000 0.452 490 F N 1.688 121.816 119.950 0.298 0.000 2.146 490 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 490 F C 2.231 178.039 175.800 0.013 0.000 1.096 490 F CA 1.199 59.251 58.000 0.086 0.000 1.275 490 F CB -0.480 38.456 39.000 -0.106 0.000 1.008 490 F HN -0.067 nan 8.300 nan 0.000 0.480 491 A N 0.258 123.002 122.820 -0.126 0.000 1.877 491 A HA 0.249 4.567 4.320 -0.004 0.000 0.216 491 A C 1.698 179.124 177.584 -0.265 0.000 1.186 491 A CA 1.465 53.325 52.037 -0.296 0.000 0.620 491 A CB -1.568 17.244 19.000 -0.315 0.000 0.822 491 A HN 1.065 nan 8.150 nan 0.000 0.443 492 G N -2.775 105.905 108.800 -0.200 0.000 2.860 492 G HA2 0.051 4.009 3.960 -0.004 0.000 0.553 492 G HA3 0.051 4.009 3.960 -0.004 0.000 0.553 492 G C -0.543 174.208 174.900 -0.248 0.000 1.439 492 G CA -0.357 44.474 45.100 -0.448 0.000 0.879 492 G HN 1.209 nan 8.290 nan 0.000 0.545 493 V N 0.575 120.361 119.914 -0.213 0.000 2.588 493 V HA 0.601 4.719 4.120 -0.004 0.000 0.304 493 V C 0.428 176.493 176.094 -0.050 0.000 1.042 493 V CA -0.609 61.661 62.300 -0.049 0.000 0.877 493 V CB 1.725 33.590 31.823 0.070 0.000 0.996 493 V HN 1.050 nan 8.190 nan 0.000 0.425 494 K N 3.406 123.788 120.400 -0.031 0.000 2.326 494 K HA 0.509 4.827 4.320 -0.004 0.000 0.275 494 K C -0.938 175.628 176.600 -0.058 0.000 1.018 494 K CA 0.029 56.283 56.287 -0.055 0.000 0.962 494 K CB 1.130 33.601 32.500 -0.049 0.000 0.953 494 K HN 0.461 nan 8.250 nan 0.000 0.475 495 V N 3.691 123.534 119.914 -0.118 0.000 2.555 495 V HA 0.168 4.286 4.120 -0.004 0.000 0.302 495 V C -0.791 175.213 176.094 -0.149 0.000 1.038 495 V CA -0.879 61.289 62.300 -0.219 0.000 0.887 495 V CB 1.684 33.340 31.823 -0.279 0.000 0.991 495 V HN 0.855 nan 8.190 nan 0.000 0.434 496 D N 3.061 123.371 120.400 -0.151 0.000 2.494 496 D HA 0.099 4.736 4.640 -0.004 0.000 0.217 496 D C 1.503 177.742 176.300 -0.102 0.000 1.153 496 D CA 0.210 54.154 54.000 -0.093 0.000 0.954 496 D CB 1.124 41.886 40.800 -0.063 0.000 1.034 496 D HN 0.735 nan 8.370 nan 0.000 0.518 497 T N 0.625 115.125 114.554 -0.090 0.000 2.881 497 T HA -0.164 4.184 4.350 -0.004 0.000 0.270 497 T C 1.726 176.391 174.700 -0.057 0.000 1.068 497 T CA 0.901 62.955 62.100 -0.077 0.000 1.131 497 T CB 0.035 68.867 68.868 -0.061 0.000 0.871 497 T HN 0.224 nan 8.240 nan 0.000 0.479 498 K N 0.485 120.856 120.400 -0.048 0.000 2.097 498 K HA 0.061 4.379 4.320 -0.004 0.000 0.205 498 K C 2.628 179.203 176.600 -0.041 0.000 1.050 498 K CA 1.003 57.267 56.287 -0.038 0.000 0.938 498 K CB -0.114 32.368 32.500 -0.031 0.000 0.718 498 K HN 0.189 nan 8.250 nan 0.000 0.442 499 R N 0.780 121.251 120.500 -0.049 0.000 2.066 499 R HA -0.084 4.253 4.340 -0.004 0.000 0.232 499 R C 1.946 178.213 176.300 -0.054 0.000 1.131 499 R CA 1.063 57.133 56.100 -0.051 0.000 0.955 499 R CB -0.573 29.693 30.300 -0.056 0.000 0.851 499 R HN 0.040 nan 8.270 nan 0.000 0.432 500 L N 1.003 122.187 121.223 -0.064 0.000 2.079 500 L HA -0.105 4.233 4.340 -0.004 0.000 0.210 500 L C 1.820 178.667 176.870 -0.038 0.000 1.081 500 L CA 1.886 56.693 54.840 -0.055 0.000 0.752 500 L CB -0.640 41.376 42.059 -0.073 0.000 0.896 500 L HN 0.255 nan 8.230 nan 0.000 0.433 501 E N -1.345 118.832 120.200 -0.037 0.000 2.107 501 E HA -0.198 4.149 4.350 -0.004 0.000 0.191 501 E C 2.180 178.763 176.600 -0.027 0.000 0.982 501 E CA 0.890 57.273 56.400 -0.029 0.000 0.809 501 E CB 0.022 29.706 29.700 -0.027 0.000 0.756 501 E HN 0.568 nan 8.360 nan 0.000 0.459 502 Q N -0.252 119.530 119.800 -0.031 0.000 2.050 502 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 502 Q C 2.223 178.205 176.000 -0.030 0.000 0.980 502 Q CA 1.574 57.360 55.803 -0.029 0.000 0.840 502 Q CB -0.179 28.539 28.738 -0.032 0.000 0.898 502 Q HN 0.339 nan 8.270 nan 0.000 0.424 503 M N 0.121 119.701 119.600 -0.033 0.000 2.080 503 M HA -0.130 4.348 4.480 -0.004 0.000 0.260 503 M C 2.315 178.600 176.300 -0.026 0.000 1.068 503 M CA 1.669 56.950 55.300 -0.032 0.000 1.109 503 M CB -0.754 31.826 32.600 -0.032 0.000 1.342 503 M HN 0.401 nan 8.290 nan 0.000 0.405 504 G N 0.689 109.476 108.800 -0.022 0.000 2.432 504 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.219 504 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.219 504 G C 1.619 176.504 174.900 -0.025 0.000 1.135 504 G CA 0.910 45.998 45.100 -0.021 0.000 0.767 504 G HN 0.436 nan 8.290 nan 0.000 0.550 505 K N 0.765 121.151 120.400 -0.023 0.000 2.057 505 K HA -0.055 4.263 4.320 -0.004 0.000 0.206 505 K C 2.157 178.744 176.600 -0.022 0.000 1.050 505 K CA 1.592 57.866 56.287 -0.021 0.000 0.935 505 K CB -0.238 32.251 32.500 -0.019 0.000 0.715 505 K HN 0.327 nan 8.250 nan 0.000 0.439 506 E N 0.805 120.991 120.200 -0.024 0.000 2.152 506 E HA -0.035 4.313 4.350 -0.004 0.000 0.192 506 E C 2.101 178.684 176.600 -0.029 0.000 0.983 506 E CA 0.602 56.989 56.400 -0.022 0.000 0.818 506 E CB 0.048 29.736 29.700 -0.021 0.000 0.758 506 E HN 0.246 nan 8.360 nan 0.000 0.467 507 L N 0.226 121.427 121.223 -0.036 0.000 2.046 507 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 507 L C 2.464 179.295 176.870 -0.064 0.000 1.077 507 L CA 1.102 55.909 54.840 -0.055 0.000 0.747 507 L CB -0.435 41.591 42.059 -0.055 0.000 0.896 507 L HN 0.209 nan 8.230 nan 0.000 0.432 508 A N -0.708 122.083 122.820 -0.048 0.000 1.940 508 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 508 A C 2.220 179.784 177.584 -0.034 0.000 1.176 508 A CA 1.720 53.731 52.037 -0.043 0.000 0.631 508 A CB -0.465 18.518 19.000 -0.029 0.000 0.814 508 A HN 0.429 nan 8.150 nan 0.000 0.446 509 E N -0.465 119.718 120.200 -0.027 0.000 2.031 509 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 509 E C 2.316 178.902 176.600 -0.022 0.000 0.994 509 E CA 1.487 57.876 56.400 -0.018 0.000 0.800 509 E CB -0.184 29.509 29.700 -0.012 0.000 0.752 509 E HN 0.758 nan 8.360 nan 0.000 0.447 510 Q N 0.031 119.812 119.800 -0.031 0.000 2.061 510 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 510 Q C 2.278 178.238 176.000 -0.067 0.000 0.984 510 Q CA 1.033 56.814 55.803 -0.038 0.000 0.846 510 Q CB -0.112 28.597 28.738 -0.048 0.000 0.902 510 Q HN 0.192 nan 8.270 nan 0.000 0.421 511 L N 0.200 121.366 121.223 -0.095 0.000 2.042 511 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 511 L C 2.285 179.152 176.870 -0.005 0.000 1.076 511 L CA 2.190 56.971 54.840 -0.097 0.000 0.749 511 L CB -1.458 40.514 42.059 -0.145 0.000 0.893 511 L HN 0.289 nan 8.230 nan 0.000 0.432 512 G N -2.336 106.455 108.800 -0.015 0.000 2.422 512 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.218 512 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.218 512 G C 1.535 176.421 174.900 -0.025 0.000 1.146 512 G CA 1.233 46.327 45.100 -0.009 0.000 0.769 512 G HN 0.396 nan 8.290 nan 0.000 0.547 513 T N 0.777 115.321 114.554 -0.016 0.000 2.777 513 T HA -0.081 4.267 4.350 -0.004 0.000 0.266 513 T C 2.608 177.295 174.700 -0.021 0.000 1.040 513 T CA 1.251 63.344 62.100 -0.011 0.000 1.141 513 T CB -0.208 68.665 68.868 0.008 0.000 0.868 513 T HN 0.080 nan 8.240 nan 0.000 0.444 514 V N 1.520 121.430 119.914 -0.007 0.000 2.358 514 V HA -0.152 3.966 4.120 -0.004 0.000 0.246 514 V C 2.503 178.537 176.094 -0.099 0.000 1.047 514 V CA 1.753 64.056 62.300 0.004 0.000 1.035 514 V CB -0.642 31.210 31.823 0.048 0.000 0.658 514 V HN 0.540 nan 8.190 nan 0.000 0.452 515 E N -0.113 120.010 120.200 -0.128 0.000 2.070 515 E HA -0.300 4.048 4.350 -0.004 0.000 0.197 515 E C 2.349 178.554 176.600 -0.658 0.000 1.004 515 E CA 1.562 57.692 56.400 -0.449 0.000 0.805 515 E CB -0.073 29.459 29.700 -0.279 0.000 0.744 515 E HN 0.505 nan 8.360 nan 0.000 0.451 516 Q N 0.289 119.893 119.800 -0.326 0.000 2.096 516 Q HA -0.190 4.148 4.340 -0.004 0.000 0.204 516 Q C 2.226 178.155 176.000 -0.119 0.000 0.982 516 Q CA 1.489 57.183 55.803 -0.182 0.000 0.850 516 Q CB -0.437 28.274 28.738 -0.044 0.000 0.901 516 Q HN 0.122 nan 8.270 nan 0.000 0.422 517 R N 0.708 121.150 120.500 -0.097 0.000 2.096 517 R HA -0.014 4.324 4.340 -0.004 0.000 0.235 517 R C 2.124 178.403 176.300 -0.035 0.000 1.127 517 R CA 1.018 57.099 56.100 -0.032 0.000 0.968 517 R CB -0.544 29.753 30.300 -0.005 0.000 0.861 517 R HN 0.275 nan 8.270 nan 0.000 0.440 518 I N -0.366 120.120 120.570 -0.140 0.000 2.202 518 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 518 I C 1.531 177.692 176.117 0.074 0.000 1.091 518 I CA 1.103 62.345 61.300 -0.097 0.000 1.368 518 I CB -0.347 37.483 38.000 -0.283 0.000 1.058 518 I HN 0.162 nan 8.210 nan 0.000 0.410 519 Y N 0.820 121.130 120.300 0.016 0.000 2.274 519 Y HA -0.224 4.323 4.550 -0.004 0.000 0.290 519 Y C 2.532 178.469 175.900 0.062 0.000 1.145 519 Y CA 0.883 59.022 58.100 0.065 0.000 1.203 519 Y CB -0.982 37.487 38.460 0.015 0.000 0.984 519 Y HN 0.288 nan 8.280 nan 0.000 0.533 520 E N 0.258 120.568 120.200 0.182 0.000 2.051 520 E HA -0.178 4.169 4.350 -0.004 0.000 0.192 520 E C 1.872 178.539 176.600 0.111 0.000 0.991 520 E CA 1.169 57.641 56.400 0.120 0.000 0.799 520 E CB -0.272 29.474 29.700 0.077 0.000 0.748 520 E HN 0.410 nan 8.360 nan 0.000 0.449 521 L N -0.202 121.091 121.223 0.116 0.000 2.395 521 L HA 0.022 4.360 4.340 -0.004 0.000 0.218 521 L C 2.172 179.104 176.870 0.102 0.000 1.130 521 L CA 0.611 55.534 54.840 0.138 0.000 0.826 521 L CB 0.022 42.180 42.059 0.164 0.000 0.941 521 L HN 0.155 nan 8.230 nan 0.000 0.451 522 A N -0.708 122.169 122.820 0.095 0.000 2.147 522 A HA 0.373 4.691 4.320 -0.004 0.000 0.211 522 A C 1.787 179.377 177.584 0.009 0.000 1.160 522 A CA 0.695 52.741 52.037 0.015 0.000 0.781 522 A CB -0.055 18.991 19.000 0.076 0.000 0.842 522 A HN 0.424 nan 8.150 nan 0.000 0.475 523 G N -1.147 107.688 108.800 0.060 0.000 2.141 523 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.242 523 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.242 523 G C -0.041 174.877 174.900 0.031 0.000 0.982 523 G CA 0.852 45.974 45.100 0.036 0.000 0.662 523 G HN 1.616 nan 8.290 nan 0.000 0.527 524 Q N -1.085 118.755 119.800 0.066 0.000 3.083 524 Q HA 0.277 4.614 4.340 -0.004 0.000 0.310 524 Q C -1.684 174.342 176.000 0.043 0.000 0.880 524 Q CA -0.645 55.176 55.803 0.030 0.000 0.809 524 Q CB 0.021 28.752 28.738 -0.012 0.000 1.596 524 Q HN 0.381 nan 8.270 nan 0.000 0.487 525 E N 0.743 120.838 120.200 -0.176 0.000 2.250 525 E HA 0.769 5.116 4.350 -0.004 0.000 0.269 525 E C -0.465 176.076 176.600 -0.099 0.000 1.018 525 E CA -0.444 55.576 56.400 -0.635 0.000 0.873 525 E CB 1.174 30.294 29.700 -0.966 0.000 1.134 525 E HN 0.472 nan 8.360 nan 0.000 0.403 526 F N -1.756 117.947 119.950 -0.411 0.000 2.842 526 F HA 0.254 4.779 4.527 -0.004 0.000 0.319 526 F C -1.292 174.508 175.800 -0.000 0.000 1.159 526 F CA -1.439 56.484 58.000 -0.128 0.000 0.902 526 F CB 0.590 39.555 39.000 -0.058 0.000 1.311 526 F HN 0.212 nan 8.300 nan 0.000 0.453 527 N N 2.099 120.789 118.700 -0.017 0.000 2.605 527 N HA 0.211 4.949 4.740 -0.004 0.000 0.258 527 N C 0.869 176.297 175.510 -0.137 0.000 1.156 527 N CA -0.017 52.988 53.050 -0.076 0.000 1.008 527 N CB -0.020 38.490 38.487 0.037 0.000 1.354 527 N HN 0.769 nan 8.380 nan 0.000 0.509 528 I N 1.377 121.663 120.570 -0.472 0.000 2.597 528 I HA -0.296 3.872 4.170 -0.004 0.000 0.262 528 I C 1.421 177.519 176.117 -0.032 0.000 1.194 528 I CA 0.829 61.885 61.300 -0.407 0.000 1.437 528 I CB -0.179 37.370 38.000 -0.752 0.000 1.096 528 I HN 0.468 nan 8.210 nan 0.000 0.451 529 N N 0.313 119.036 118.700 0.037 0.000 2.336 529 N HA 0.024 4.762 4.740 -0.004 0.000 0.189 529 N C 0.204 175.780 175.510 0.109 0.000 1.113 529 N CA 0.332 53.449 53.050 0.111 0.000 0.858 529 N CB 0.297 38.855 38.487 0.118 0.000 0.970 529 N HN 0.304 nan 8.380 nan 0.000 0.471 530 S N 1.356 117.128 115.700 0.121 0.000 2.921 530 S HA 0.296 4.763 4.470 -0.004 0.000 0.244 530 S C -1.965 172.728 174.600 0.155 0.000 1.291 530 S CA -1.279 56.996 58.200 0.124 0.000 1.010 530 S CB 1.439 64.710 63.200 0.119 0.000 1.255 530 S HN -0.091 nan 8.310 nan 0.000 0.492 531 P HA -0.272 nan 4.420 nan 0.000 0.220 531 P C 1.294 178.715 177.300 0.202 0.000 1.149 531 P CA 1.408 64.612 63.100 0.175 0.000 0.829 531 P CB 0.151 31.940 31.700 0.149 0.000 0.772 532 K N -0.322 120.175 120.400 0.162 0.000 2.067 532 K HA -0.119 4.199 4.320 -0.004 0.000 0.203 532 K C 2.254 178.956 176.600 0.169 0.000 1.048 532 K CA 0.999 57.379 56.287 0.155 0.000 0.954 532 K CB -0.547 32.008 32.500 0.091 0.000 0.737 532 K HN -0.033 nan 8.250 nan 0.000 0.444 533 Q N 0.423 120.317 119.800 0.157 0.000 2.167 533 Q HA -0.079 4.259 4.340 -0.004 0.000 0.202 533 Q C 2.125 178.212 176.000 0.146 0.000 0.970 533 Q CA 0.970 56.867 55.803 0.157 0.000 0.855 533 Q CB 0.049 28.917 28.738 0.216 0.000 0.911 533 Q HN 0.425 nan 8.270 nan 0.000 0.438 534 L N -0.334 121.024 121.223 0.225 0.000 2.027 534 L HA -0.076 4.261 4.340 -0.004 0.000 0.206 534 L C 2.088 178.989 176.870 0.052 0.000 1.074 534 L CA 1.889 56.855 54.840 0.209 0.000 0.745 534 L CB -1.020 41.187 42.059 0.246 0.000 0.898 534 L HN 0.409 nan 8.230 nan 0.000 0.433 535 G N -0.972 107.955 108.800 0.211 0.000 2.462 535 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.220 535 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.220 535 G C 1.584 176.604 174.900 0.200 0.000 1.121 535 G CA 0.905 46.240 45.100 0.393 0.000 0.758 535 G HN 0.332 nan 8.290 nan 0.000 0.559 536 V N 1.048 121.045 119.914 0.137 0.000 2.407 536 V HA -0.029 4.089 4.120 -0.004 0.000 0.245 536 V C 2.716 178.709 176.094 -0.170 0.000 1.041 536 V CA 0.756 63.086 62.300 0.050 0.000 1.040 536 V CB -0.147 31.701 31.823 0.040 0.000 0.671 536 V HN 0.282 nan 8.190 nan 0.000 0.455 537 I N -0.297 120.076 120.570 -0.329 0.000 2.226 537 I HA -0.204 3.963 4.170 -0.004 0.000 0.245 537 I C 2.269 178.120 176.117 -0.443 0.000 1.100 537 I CA 1.834 62.847 61.300 -0.477 0.000 1.374 537 I CB -0.649 36.824 38.000 -0.878 0.000 1.057 537 I HN 0.285 nan 8.210 nan 0.000 0.413 538 L N -0.665 120.238 121.223 -0.534 0.000 2.049 538 L HA -0.131 4.207 4.340 -0.004 0.000 0.203 538 L C 2.330 178.722 176.870 -0.797 0.000 1.074 538 L CA 1.336 55.724 54.840 -0.753 0.000 0.749 538 L CB -0.674 40.719 42.059 -1.111 0.000 0.907 538 L HN 0.078 nan 8.230 nan 0.000 0.439 539 F N -0.390 119.320 119.950 -0.400 0.000 2.789 539 F HA 0.051 4.576 4.527 -0.004 0.000 0.300 539 F C 2.077 177.678 175.800 -0.331 0.000 1.132 539 F CA 0.287 57.998 58.000 -0.481 0.000 1.404 539 F CB -0.161 38.250 39.000 -0.982 0.000 1.114 539 F HN 0.095 nan 8.300 nan 0.000 0.584 540 E N -0.131 119.984 120.200 -0.142 0.000 2.476 540 E HA 0.013 4.361 4.350 -0.004 0.000 0.193 540 E C 1.805 178.350 176.600 -0.093 0.000 0.966 540 E CA -0.065 56.299 56.400 -0.060 0.000 1.114 540 E CB -0.008 29.697 29.700 0.008 0.000 1.151 540 E HN 0.102 nan 8.360 nan 0.000 0.487 541 K N 1.382 121.699 120.400 -0.138 0.000 2.026 541 K HA -0.065 4.253 4.320 -0.004 0.000 0.208 541 K C 1.854 178.374 176.600 -0.134 0.000 1.048 541 K CA 1.182 57.388 56.287 -0.135 0.000 0.929 541 K CB 0.039 32.433 32.500 -0.178 0.000 0.713 541 K HN 0.048 nan 8.250 nan 0.000 0.439 542 L N 0.631 121.735 121.223 -0.197 0.000 2.592 542 L HA 0.080 4.418 4.340 -0.004 0.000 0.227 542 L C 0.114 176.909 176.870 -0.125 0.000 1.127 542 L CA -0.055 54.679 54.840 -0.177 0.000 0.884 542 L CB 0.203 42.061 42.059 -0.334 0.000 1.065 542 L HN 0.293 nan 8.230 nan 0.000 0.457 543 Q N 0.390 120.114 119.800 -0.126 0.000 2.481 543 Q HA -0.188 4.149 4.340 -0.004 0.000 0.272 543 Q C -0.005 175.935 176.000 -0.101 0.000 1.157 543 Q CA 0.858 56.610 55.803 -0.085 0.000 0.935 543 Q CB -2.013 26.695 28.738 -0.050 0.000 1.338 543 Q HN 0.497 nan 8.270 nan 0.000 0.494 544 L N 0.917 122.049 121.223 -0.150 0.000 2.467 544 L HA 0.181 4.519 4.340 -0.004 0.000 0.270 544 L C -1.488 175.382 176.870 0.001 0.000 1.205 544 L CA -1.532 53.219 54.840 -0.148 0.000 0.828 544 L CB -0.228 41.689 42.059 -0.237 0.000 1.101 544 L HN -0.115 nan 8.230 nan 0.000 0.479 545 P HA 0.029 nan 4.420 nan 0.000 0.271 545 P C -0.625 176.708 177.300 0.055 0.000 1.218 545 P CA -0.185 62.877 63.100 -0.063 0.000 0.780 545 P CB 0.627 32.219 31.700 -0.180 0.000 0.901 546 V N 4.572 124.438 119.914 -0.079 0.000 2.247 546 V HA 0.076 4.194 4.120 -0.004 0.000 0.262 546 V C 1.207 177.203 176.094 -0.164 0.000 1.096 546 V CA 0.013 62.134 62.300 -0.299 0.000 0.895 546 V CB -0.374 31.255 31.823 -0.323 0.000 1.141 546 V HN 0.425 nan 8.190 nan 0.000 0.478 547 L N 2.030 123.195 121.223 -0.097 0.000 2.591 547 L HA 0.377 4.714 4.340 -0.004 0.000 0.228 547 L C 0.422 177.264 176.870 -0.046 0.000 1.133 547 L CA 0.419 55.236 54.840 -0.039 0.000 0.880 547 L CB -0.493 41.576 42.059 0.017 0.000 1.033 547 L HN 0.371 nan 8.230 nan 0.000 0.450 548 K N 0.458 120.800 120.400 -0.096 0.000 2.583 548 K HA 0.482 4.800 4.320 -0.004 0.000 0.260 548 K C -1.162 175.374 176.600 -0.106 0.000 0.931 548 K CA -0.689 55.557 56.287 -0.067 0.000 0.849 548 K CB 2.097 34.587 32.500 -0.015 0.000 1.347 548 K HN -0.164 nan 8.250 nan 0.000 0.425 549 K N 1.585 121.946 120.400 -0.065 0.000 2.502 549 K HA 0.512 4.829 4.320 -0.004 0.000 0.257 549 K C -1.070 175.506 176.600 -0.040 0.000 0.938 549 K CA -0.404 55.850 56.287 -0.055 0.000 0.819 549 K CB 2.272 34.727 32.500 -0.075 0.000 1.333 549 K HN 0.592 nan 8.250 nan 0.000 0.434 550 T N 1.886 116.420 114.554 -0.034 0.000 2.849 550 T HA 0.138 4.485 4.350 -0.004 0.000 0.284 550 T C 0.696 175.369 174.700 -0.045 0.000 1.004 550 T CA -0.386 61.700 62.100 -0.023 0.000 1.021 550 T CB 0.472 69.343 68.868 0.004 0.000 1.013 550 T HN 0.572 nan 8.240 nan 0.000 0.527 551 K N 0.852 121.235 120.400 -0.028 0.000 2.914 551 K HA -0.004 4.314 4.320 -0.004 0.000 0.246 551 K C 0.827 177.405 176.600 -0.037 0.000 0.949 551 K CA 0.921 57.190 56.287 -0.031 0.000 1.136 551 K CB -0.351 32.139 32.500 -0.017 0.000 0.976 551 K HN 0.621 nan 8.250 nan 0.000 0.473 552 T N -4.036 110.485 114.554 -0.055 0.000 3.862 552 T HA 0.175 4.523 4.350 -0.004 0.000 0.296 552 T C 0.242 174.880 174.700 -0.103 0.000 0.900 552 T CA 0.120 62.183 62.100 -0.061 0.000 0.776 552 T CB 0.072 68.921 68.868 -0.030 0.000 1.186 552 T HN 0.458 nan 8.240 nan 0.000 0.832 553 G N 0.111 108.828 108.800 -0.138 0.000 2.529 553 G HA2 0.506 4.464 3.960 -0.004 0.000 0.238 553 G HA3 0.506 4.464 3.960 -0.004 0.000 0.238 553 G C -2.040 172.700 174.900 -0.268 0.000 1.207 553 G CA -0.624 44.323 45.100 -0.254 0.000 0.928 553 G HN 0.229 nan 8.290 nan 0.000 0.495 554 Y N 0.343 120.640 120.300 -0.006 0.000 2.376 554 Y HA 0.687 5.235 4.550 -0.004 0.000 0.325 554 Y C 0.904 176.800 175.900 -0.006 0.000 1.199 554 Y CA -0.505 57.539 58.100 -0.093 0.000 1.206 554 Y CB 1.967 40.317 38.460 -0.183 0.000 1.229 554 Y HN 0.378 nan 8.280 nan 0.000 0.480 555 S N 0.754 116.517 115.700 0.104 0.000 2.489 555 S HA 0.260 4.728 4.470 -0.004 0.000 0.277 555 S C 0.396 175.120 174.600 0.207 0.000 1.230 555 S CA -0.337 57.933 58.200 0.117 0.000 1.053 555 S CB -0.077 63.157 63.200 0.055 0.000 0.955 555 S HN 0.816 nan 8.310 nan 0.000 0.488 556 T N 1.079 115.764 114.554 0.220 0.000 3.331 556 T HA 0.319 4.667 4.350 -0.004 0.000 0.282 556 T C 0.357 175.156 174.700 0.163 0.000 1.010 556 T CA -0.444 61.798 62.100 0.237 0.000 0.928 556 T CB -0.569 68.439 68.868 0.232 0.000 1.154 556 T HN 0.566 nan 8.240 nan 0.000 0.516 557 S N 0.540 116.321 115.700 0.135 0.000 2.584 557 S HA 0.596 5.064 4.470 -0.004 0.000 0.270 557 S C 1.888 176.554 174.600 0.109 0.000 1.346 557 S CA -0.314 57.951 58.200 0.108 0.000 1.018 557 S CB 0.863 64.116 63.200 0.088 0.000 0.899 557 S HN 0.531 nan 8.310 nan 0.000 0.542 558 A N 1.612 124.490 122.820 0.097 0.000 1.940 558 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 558 A C 1.961 179.597 177.584 0.087 0.000 1.176 558 A CA 1.762 53.855 52.037 0.093 0.000 0.631 558 A CB -1.129 17.922 19.000 0.084 0.000 0.814 558 A HN 1.000 nan 8.150 nan 0.000 0.446 559 D N -0.027 120.422 120.400 0.082 0.000 2.178 559 D HA -0.113 4.525 4.640 -0.004 0.000 0.201 559 D C 1.817 178.168 176.300 0.086 0.000 0.980 559 D CA 1.590 55.635 54.000 0.075 0.000 0.842 559 D CB -0.775 40.065 40.800 0.068 0.000 0.948 559 D HN 0.284 nan 8.370 nan 0.000 0.472 560 V N 1.235 121.209 119.914 0.099 0.000 2.283 560 V HA -0.168 3.949 4.120 -0.004 0.000 0.243 560 V C 2.894 179.072 176.094 0.139 0.000 1.039 560 V CA 0.950 63.322 62.300 0.120 0.000 1.016 560 V CB -0.569 31.338 31.823 0.139 0.000 0.650 560 V HN 0.161 nan 8.190 nan 0.000 0.449 561 L N -0.261 121.043 121.223 0.135 0.000 2.127 561 L HA -0.243 4.095 4.340 -0.004 0.000 0.211 561 L C 2.544 179.479 176.870 0.109 0.000 1.089 561 L CA 1.690 56.603 54.840 0.123 0.000 0.757 561 L CB -0.584 41.540 42.059 0.108 0.000 0.899 561 L HN 0.405 nan 8.230 nan 0.000 0.434 562 E N 0.197 120.454 120.200 0.095 0.000 2.110 562 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 562 E C 2.123 178.771 176.600 0.081 0.000 0.988 562 E CA 1.205 57.651 56.400 0.077 0.000 0.804 562 E CB 0.142 29.881 29.700 0.064 0.000 0.745 562 E HN 0.428 nan 8.360 nan 0.000 0.458 563 K N -0.021 120.440 120.400 0.101 0.000 2.228 563 K HA -0.020 4.298 4.320 -0.004 0.000 0.202 563 K C 1.968 178.676 176.600 0.179 0.000 1.051 563 K CA 0.620 56.977 56.287 0.116 0.000 0.960 563 K CB 0.122 32.694 32.500 0.120 0.000 0.743 563 K HN 0.175 nan 8.250 nan 0.000 0.458 564 L N 0.627 121.972 121.223 0.204 0.000 2.341 564 L HA 0.020 4.358 4.340 -0.004 0.000 0.214 564 L C 2.544 179.568 176.870 0.257 0.000 1.115 564 L CA 0.271 55.294 54.840 0.304 0.000 0.820 564 L CB -0.625 41.559 42.059 0.208 0.000 0.944 564 L HN 0.127 nan 8.230 nan 0.000 0.452 565 A N 1.481 124.383 122.820 0.136 0.000 1.915 565 A HA -0.204 4.114 4.320 -0.004 0.000 0.220 565 A C -0.060 177.549 177.584 0.041 0.000 1.198 565 A CA 2.145 54.233 52.037 0.085 0.000 0.647 565 A CB -1.936 17.094 19.000 0.050 0.000 0.825 565 A HN 0.314 nan 8.150 nan 0.000 0.456 566 P HA -0.119 nan 4.420 nan 0.000 0.223 566 P C 0.582 177.747 177.300 -0.225 0.000 1.144 566 P CA 1.025 64.012 63.100 -0.189 0.000 0.783 566 P CB -0.180 31.325 31.700 -0.325 0.000 0.771 567 Y N -2.838 117.486 120.300 0.039 0.000 2.490 567 Y HA 0.096 4.643 4.550 -0.004 0.000 0.285 567 Y C 1.378 177.319 175.900 0.069 0.000 1.117 567 Y CA 0.808 58.936 58.100 0.046 0.000 1.262 567 Y CB 0.035 38.531 38.460 0.059 0.000 1.043 567 Y HN 0.031 nan 8.280 nan 0.000 0.553 568 H N -0.667 118.474 119.070 0.118 0.000 3.086 568 H HA 0.116 4.670 4.556 -0.004 0.000 0.353 568 H C 0.142 175.489 175.328 0.031 0.000 1.134 568 H CA -0.596 55.487 56.048 0.058 0.000 1.248 568 H CB 1.655 31.440 29.762 0.038 0.000 1.878 568 H HN 0.170 nan 8.280 nan 0.000 0.527 569 E N 3.783 124.040 120.200 0.095 0.000 2.265 569 E HA -0.098 4.250 4.350 -0.004 0.000 0.196 569 E C 1.735 178.457 176.600 0.203 0.000 0.996 569 E CA 0.657 57.127 56.400 0.118 0.000 0.832 569 E CB 0.298 30.015 29.700 0.028 0.000 0.756 569 E HN 0.613 nan 8.360 nan 0.000 0.491 570 I N 0.064 120.859 120.570 0.374 0.000 2.454 570 I HA -0.240 3.927 4.170 -0.004 0.000 0.254 570 I C 1.834 178.000 176.117 0.081 0.000 1.156 570 I CA 0.607 61.995 61.300 0.146 0.000 1.433 570 I CB 0.167 38.145 38.000 -0.037 0.000 1.082 570 I HN 0.028 nan 8.210 nan 0.000 0.432 571 V N 2.022 121.991 119.914 0.093 0.000 2.295 571 V HA -0.291 3.827 4.120 -0.004 0.000 0.246 571 V C 2.445 178.588 176.094 0.082 0.000 1.049 571 V CA 2.280 64.621 62.300 0.069 0.000 1.024 571 V CB -1.044 30.828 31.823 0.082 0.000 0.648 571 V HN 0.622 nan 8.190 nan 0.000 0.447 572 E N 0.412 120.662 120.200 0.082 0.000 2.204 572 E HA -0.236 4.112 4.350 -0.004 0.000 0.195 572 E C 1.777 178.440 176.600 0.105 0.000 0.990 572 E CA 1.557 58.002 56.400 0.074 0.000 0.821 572 E CB -0.441 29.286 29.700 0.045 0.000 0.750 572 E HN 0.638 nan 8.360 nan 0.000 0.477 573 N N 0.772 119.535 118.700 0.105 0.000 2.300 573 N HA -0.026 4.712 4.740 -0.004 0.000 0.179 573 N C 1.993 177.587 175.510 0.139 0.000 1.016 573 N CA 0.963 54.091 53.050 0.129 0.000 0.876 573 N CB -0.009 38.526 38.487 0.079 0.000 0.979 573 N HN 0.277 nan 8.380 nan 0.000 0.432 574 I N 1.192 121.824 120.570 0.103 0.000 2.315 574 I HA -0.192 3.976 4.170 -0.004 0.000 0.248 574 I C 2.166 178.384 176.117 0.168 0.000 1.117 574 I CA 0.707 62.072 61.300 0.108 0.000 1.404 574 I CB -0.074 37.971 38.000 0.076 0.000 1.071 574 I HN 0.033 nan 8.210 nan 0.000 0.419 575 L N -0.375 120.939 121.223 0.150 0.000 2.056 575 L HA -0.244 4.094 4.340 -0.004 0.000 0.207 575 L C 2.737 179.723 176.870 0.193 0.000 1.078 575 L CA 1.264 56.194 54.840 0.149 0.000 0.749 575 L CB -0.764 41.366 42.059 0.118 0.000 0.901 575 L HN 0.306 nan 8.230 nan 0.000 0.433 576 H N -0.805 118.313 119.070 0.081 0.000 2.353 576 H HA -0.259 4.294 4.556 -0.004 0.000 0.300 576 H C 2.029 177.403 175.328 0.076 0.000 1.090 576 H CA 1.762 57.848 56.048 0.063 0.000 1.327 576 H CB -0.317 29.477 29.762 0.053 0.000 1.383 576 H HN 0.334 nan 8.280 nan 0.000 0.508 577 Y N 0.999 121.269 120.300 -0.050 0.000 2.274 577 Y HA -0.144 4.404 4.550 -0.004 0.000 0.290 577 Y C 2.410 178.266 175.900 -0.073 0.000 1.145 577 Y CA 1.478 59.500 58.100 -0.129 0.000 1.203 577 Y CB 0.019 38.420 38.460 -0.098 0.000 0.984 577 Y HN 0.055 nan 8.280 nan 0.000 0.533 578 R N 0.068 120.628 120.500 0.099 0.000 2.092 578 R HA -0.171 4.167 4.340 -0.004 0.000 0.231 578 R C 2.288 178.579 176.300 -0.015 0.000 1.119 578 R CA 1.495 57.625 56.100 0.051 0.000 0.970 578 R CB -0.486 29.885 30.300 0.118 0.000 0.864 578 R HN 0.524 nan 8.270 nan 0.000 0.440 579 Q N 0.791 120.598 119.800 0.012 0.000 1.990 579 Q HA -0.103 4.234 4.340 -0.004 0.000 0.200 579 Q C 2.294 178.266 176.000 -0.047 0.000 0.980 579 Q CA 1.238 57.053 55.803 0.021 0.000 0.832 579 Q CB -0.016 28.778 28.738 0.093 0.000 0.897 579 Q HN 0.280 nan 8.270 nan 0.000 0.427 580 L N -0.283 120.851 121.223 -0.149 0.000 2.042 580 L HA -0.148 4.189 4.340 -0.004 0.000 0.210 580 L C 2.476 179.223 176.870 -0.204 0.000 1.076 580 L CA 1.210 55.932 54.840 -0.196 0.000 0.749 580 L CB -0.897 40.963 42.059 -0.331 0.000 0.893 580 L HN 0.391 nan 8.230 nan 0.000 0.432 581 G N 0.120 108.729 108.800 -0.319 0.000 2.422 581 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.218 581 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.218 581 G C 1.668 176.492 174.900 -0.127 0.000 1.146 581 G CA 0.973 45.886 45.100 -0.313 0.000 0.769 581 G HN 0.218 nan 8.290 nan 0.000 0.547 582 K N -0.233 120.135 120.400 -0.053 0.000 2.057 582 K HA 0.042 4.360 4.320 -0.004 0.000 0.206 582 K C 2.309 178.991 176.600 0.136 0.000 1.050 582 K CA 0.649 56.962 56.287 0.044 0.000 0.935 582 K CB -0.460 32.096 32.500 0.094 0.000 0.715 582 K HN 0.178 nan 8.250 nan 0.000 0.439 583 L N 1.033 122.334 121.223 0.130 0.000 2.017 583 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 583 L C 2.485 179.434 176.870 0.131 0.000 1.073 583 L CA 1.747 56.706 54.840 0.199 0.000 0.745 583 L CB -1.264 40.834 42.059 0.065 0.000 0.894 583 L HN 0.349 nan 8.230 nan 0.000 0.432 584 Q N -0.686 119.126 119.800 0.020 0.000 1.993 584 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 584 Q C 2.386 178.378 176.000 -0.013 0.000 0.984 584 Q CA 2.474 58.269 55.803 -0.013 0.000 0.837 584 Q CB -0.299 28.398 28.738 -0.069 0.000 0.902 584 Q HN 0.403 nan 8.270 nan 0.000 0.423 585 S N -0.706 114.973 115.700 -0.035 0.000 2.348 585 S HA -0.120 4.348 4.470 -0.004 0.000 0.221 585 S C 1.962 176.517 174.600 -0.076 0.000 1.033 585 S CA 1.679 59.849 58.200 -0.049 0.000 1.010 585 S CB -0.566 62.603 63.200 -0.052 0.000 0.891 585 S HN 0.548 nan 8.310 nan 0.000 0.442 586 T N 0.147 114.625 114.554 -0.126 0.000 2.937 586 T HA 0.085 4.433 4.350 -0.004 0.000 0.260 586 T C 1.134 175.589 174.700 -0.410 0.000 1.051 586 T CA 0.867 62.772 62.100 -0.324 0.000 1.141 586 T CB -0.216 68.312 68.868 -0.566 0.000 0.879 586 T HN 0.420 nan 8.240 nan 0.000 0.459 587 Y N -0.202 120.114 120.300 0.025 0.000 2.458 587 Y HA 0.372 4.920 4.550 -0.004 0.000 0.254 587 Y C 1.790 177.712 175.900 0.037 0.000 1.120 587 Y CA -0.407 57.723 58.100 0.050 0.000 1.282 587 Y CB 0.261 38.754 38.460 0.055 0.000 1.109 587 Y HN 0.129 nan 8.280 nan 0.000 0.526 588 I N -0.616 120.028 120.570 0.123 0.000 3.196 588 I HA -0.002 4.166 4.170 -0.004 0.000 0.248 588 I C 1.844 177.974 176.117 0.023 0.000 1.105 588 I CA 0.754 62.092 61.300 0.062 0.000 1.482 588 I CB -0.911 37.109 38.000 0.032 0.000 1.400 588 I HN 0.120 nan 8.210 nan 0.000 0.464 589 E N 1.378 121.581 120.200 0.004 0.000 2.028 589 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 589 E C 2.192 178.782 176.600 -0.017 0.000 0.988 589 E CA 1.332 57.725 56.400 -0.012 0.000 0.799 589 E CB -0.357 29.331 29.700 -0.020 0.000 0.755 589 E HN 0.523 nan 8.360 nan 0.000 0.447 590 G N 1.644 110.424 108.800 -0.033 0.000 2.446 590 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.217 590 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.217 590 G C 1.550 176.440 174.900 -0.016 0.000 1.168 590 G CA 0.678 45.751 45.100 -0.046 0.000 0.771 590 G HN 0.089 nan 8.290 nan 0.000 0.551 591 L N 0.552 121.784 121.223 0.014 0.000 1.976 591 L HA 0.067 4.405 4.340 -0.004 0.000 0.209 591 L C 2.837 179.715 176.870 0.013 0.000 1.071 591 L CA 1.405 56.274 54.840 0.049 0.000 0.746 591 L CB -0.730 41.387 42.059 0.097 0.000 0.890 591 L HN 0.226 nan 8.230 nan 0.000 0.432 592 L N -0.669 120.552 121.223 -0.003 0.000 2.129 592 L HA -0.292 4.046 4.340 -0.004 0.000 0.212 592 L C 2.534 179.396 176.870 -0.013 0.000 1.087 592 L CA 1.340 56.170 54.840 -0.017 0.000 0.757 592 L CB -0.620 41.427 42.059 -0.020 0.000 0.896 592 L HN 0.296 nan 8.230 nan 0.000 0.434 593 K N -0.322 120.072 120.400 -0.011 0.000 2.209 593 K HA -0.113 4.204 4.320 -0.004 0.000 0.204 593 K C 1.593 178.188 176.600 -0.009 0.000 1.048 593 K CA 1.563 57.843 56.287 -0.012 0.000 0.940 593 K CB 0.046 32.537 32.500 -0.015 0.000 0.729 593 K HN 0.394 nan 8.250 nan 0.000 0.451 594 V N -2.300 117.613 119.914 -0.002 0.000 3.483 594 V HA 0.170 4.288 4.120 -0.004 0.000 0.301 594 V C 0.468 176.570 176.094 0.012 0.000 1.389 594 V CA -0.529 61.773 62.300 0.004 0.000 1.101 594 V CB 0.278 32.106 31.823 0.009 0.000 0.971 594 V HN -0.232 nan 8.190 nan 0.000 0.434 595 V N 3.010 122.926 119.914 0.002 0.000 2.614 595 V HA 0.318 4.435 4.120 -0.004 0.000 0.291 595 V C 0.797 176.899 176.094 0.013 0.000 1.049 595 V CA -0.400 61.900 62.300 -0.001 0.000 1.038 595 V CB 0.790 32.596 31.823 -0.028 0.000 0.980 595 V HN 0.492 nan 8.190 nan 0.000 0.481 596 R N 5.902 126.428 120.500 0.043 0.000 2.370 596 R HA 0.147 4.485 4.340 -0.004 0.000 0.309 596 R C -1.743 174.574 176.300 0.029 0.000 1.059 596 R CA -1.601 54.532 56.100 0.055 0.000 0.981 596 R CB 0.492 30.871 30.300 0.132 0.000 0.972 596 R HN 0.481 nan 8.270 nan 0.000 0.437 597 P HA -0.197 nan 4.420 nan 0.000 0.218 597 P C 0.720 178.026 177.300 0.010 0.000 1.148 597 P CA 1.334 64.437 63.100 0.005 0.000 0.822 597 P CB 0.250 31.950 31.700 -0.000 0.000 0.784 598 D N -1.280 119.134 120.400 0.023 0.000 2.144 598 D HA -0.097 4.541 4.640 -0.004 0.000 0.207 598 D C 1.639 177.953 176.300 0.022 0.000 0.970 598 D CA 2.049 56.063 54.000 0.025 0.000 0.853 598 D CB -1.630 39.192 40.800 0.038 0.000 1.007 598 D HN 0.202 nan 8.370 nan 0.000 0.469 599 T N -3.075 111.503 114.554 0.041 0.000 3.081 599 T HA 0.097 4.444 4.350 -0.004 0.000 0.255 599 T C 0.648 175.345 174.700 -0.005 0.000 1.113 599 T CA -0.050 62.063 62.100 0.022 0.000 1.082 599 T CB -0.042 68.858 68.868 0.053 0.000 0.939 599 T HN -0.093 nan 8.240 nan 0.000 0.506 600 K N 0.377 120.775 120.400 -0.002 0.000 3.160 600 K HA -0.109 4.209 4.320 -0.004 0.000 0.280 600 K C -0.394 176.174 176.600 -0.053 0.000 1.154 600 K CA 0.772 57.041 56.287 -0.030 0.000 0.822 600 K CB -2.088 30.387 32.500 -0.043 0.000 1.239 600 K HN 0.595 nan 8.250 nan 0.000 0.489 601 K N 0.048 120.423 120.400 -0.042 0.000 2.156 601 K HA 0.585 4.903 4.320 -0.004 0.000 0.250 601 K C 0.145 176.665 176.600 -0.134 0.000 0.955 601 K CA -0.831 55.376 56.287 -0.134 0.000 0.855 601 K CB 2.027 34.386 32.500 -0.235 0.000 1.101 601 K HN 0.025 nan 8.250 nan 0.000 0.434 602 V N -0.798 118.996 119.914 -0.199 0.000 2.513 602 V HA 0.426 4.543 4.120 -0.004 0.000 0.299 602 V C -0.637 175.273 176.094 -0.305 0.000 1.035 602 V CA -0.664 61.568 62.300 -0.113 0.000 0.889 602 V CB 1.446 33.282 31.823 0.021 0.000 0.988 602 V HN 0.727 nan 8.190 nan 0.000 0.440 603 H N 2.477 121.475 119.070 -0.120 0.000 2.697 603 H HA 0.365 4.919 4.556 -0.004 0.000 0.270 603 H C 0.287 175.514 175.328 -0.168 0.000 1.188 603 H CA -0.235 55.654 56.048 -0.265 0.000 1.322 603 H CB 1.627 30.965 29.762 -0.706 0.000 1.405 603 H HN 0.864 nan 8.280 nan 0.000 0.502 604 T N 2.539 117.074 114.554 -0.032 0.000 2.748 604 T HA 0.317 4.664 4.350 -0.004 0.000 0.304 604 T C 0.548 175.241 174.700 -0.011 0.000 1.041 604 T CA -0.197 61.836 62.100 -0.111 0.000 1.033 604 T CB 0.327 68.972 68.868 -0.371 0.000 0.995 604 T HN 0.414 nan 8.240 nan 0.000 0.536 605 I N 2.430 122.920 120.570 -0.133 0.000 2.447 605 I HA 0.330 4.498 4.170 -0.004 0.000 0.287 605 I C -1.026 175.011 176.117 -0.133 0.000 1.023 605 I CA -0.747 60.524 61.300 -0.049 0.000 1.083 605 I CB 1.539 39.439 38.000 -0.167 0.000 1.245 605 I HN 0.526 nan 8.210 nan 0.000 0.434 606 F N 4.924 124.943 119.950 0.116 0.000 2.404 606 F HA 0.247 4.771 4.527 -0.004 0.000 0.358 606 F C 0.858 176.689 175.800 0.052 0.000 1.120 606 F CA -0.407 57.638 58.000 0.075 0.000 1.144 606 F CB 0.425 39.465 39.000 0.067 0.000 1.133 606 F HN 0.397 nan 8.300 nan 0.000 0.495 607 N N 3.746 122.552 118.700 0.176 0.000 2.402 607 N HA -0.009 4.729 4.740 -0.004 0.000 0.252 607 N C 0.613 176.140 175.510 0.029 0.000 1.118 607 N CA 0.276 53.372 53.050 0.077 0.000 0.945 607 N CB 0.799 39.312 38.487 0.043 0.000 1.147 607 N HN 0.769 nan 8.380 nan 0.000 0.495 608 Q N 2.710 122.481 119.800 -0.049 0.000 2.392 608 Q HA 0.189 4.527 4.340 -0.004 0.000 0.203 608 Q C -0.283 175.422 176.000 -0.492 0.000 0.917 608 Q CA 0.168 55.883 55.803 -0.147 0.000 0.939 608 Q CB 0.364 29.043 28.738 -0.098 0.000 1.063 608 Q HN 0.615 nan 8.270 nan 0.000 0.516 609 A N 0.606 123.072 122.820 -0.590 0.000 3.105 609 A HA 0.345 4.663 4.320 -0.004 0.000 0.297 609 A C -0.023 177.192 177.584 -0.615 0.000 0.977 609 A CA -0.372 50.955 52.037 -1.184 0.000 1.020 609 A CB 0.151 18.765 19.000 -0.643 0.000 1.098 609 A HN 0.449 nan 8.150 nan 0.000 0.497 610 L N -0.478 120.544 121.223 -0.336 0.000 2.658 610 L HA 0.252 4.590 4.340 -0.004 0.000 0.201 610 L C 1.221 178.216 176.870 0.208 0.000 1.050 610 L CA 0.997 55.856 54.840 0.030 0.000 0.893 610 L CB 0.448 42.522 42.059 0.024 0.000 1.503 610 L HN 0.419 nan 8.230 nan 0.000 0.485 611 T N -1.395 113.284 114.554 0.209 0.000 2.930 611 T HA 0.019 4.367 4.350 -0.004 0.000 0.306 611 T C 0.787 175.628 174.700 0.235 0.000 1.045 611 T CA -0.397 61.825 62.100 0.202 0.000 1.134 611 T CB 0.937 69.899 68.868 0.157 0.000 0.961 611 T HN 0.253 nan 8.240 nan 0.000 0.545 612 Q N 1.860 121.735 119.800 0.126 0.000 2.488 612 Q HA -0.004 4.333 4.340 -0.004 0.000 0.211 612 Q C 2.141 178.151 176.000 0.018 0.000 0.967 612 Q CA 1.486 57.324 55.803 0.059 0.000 0.926 612 Q CB -0.430 28.323 28.738 0.025 0.000 0.992 612 Q HN 1.040 nan 8.270 nan 0.000 0.506 613 T N -5.145 109.438 114.554 0.048 0.000 3.001 613 T HA 0.402 4.750 4.350 -0.004 0.000 0.251 613 T C 1.298 176.022 174.700 0.040 0.000 1.040 613 T CA 0.593 62.707 62.100 0.024 0.000 0.985 613 T CB 0.783 69.663 68.868 0.021 0.000 1.011 613 T HN 0.297 nan 8.240 nan 0.000 0.509 614 G N 1.376 110.244 108.800 0.114 0.000 2.184 614 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.206 614 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.206 614 G C 0.178 175.182 174.900 0.173 0.000 0.995 614 G CA -0.470 44.725 45.100 0.158 0.000 0.651 614 G HN 0.584 nan 8.290 nan 0.000 0.511 615 R N -0.195 120.398 120.500 0.154 0.000 2.637 615 R HA 0.644 4.981 4.340 -0.004 0.000 0.269 615 R C 0.771 177.183 176.300 0.186 0.000 1.089 615 R CA -0.253 55.945 56.100 0.162 0.000 1.177 615 R CB 0.442 30.814 30.300 0.121 0.000 1.091 615 R HN 0.262 nan 8.270 nan 0.000 0.540 616 L N 0.116 121.465 121.223 0.211 0.000 2.448 616 L HA 0.380 4.718 4.340 -0.004 0.000 0.258 616 L C 0.477 177.508 176.870 0.269 0.000 1.104 616 L CA -0.372 54.587 54.840 0.198 0.000 0.800 616 L CB 1.395 43.561 42.059 0.179 0.000 1.241 616 L HN 0.707 nan 8.230 nan 0.000 0.472 617 S N -0.742 115.108 115.700 0.250 0.000 2.627 617 S HA 0.676 5.143 4.470 -0.004 0.000 0.283 617 S C -0.939 173.781 174.600 0.199 0.000 1.127 617 S CA -0.686 57.648 58.200 0.224 0.000 0.863 617 S CB 2.015 65.303 63.200 0.147 0.000 1.121 617 S HN 0.524 nan 8.310 nan 0.000 0.479 618 S N 0.824 116.587 115.700 0.104 0.000 2.538 618 S HA 0.830 5.297 4.470 -0.004 0.000 0.288 618 S C -0.784 173.779 174.600 -0.061 0.000 1.108 618 S CA -0.135 58.020 58.200 -0.075 0.000 0.971 618 S CB 1.203 64.332 63.200 -0.119 0.000 1.041 618 S HN 1.432 nan 8.310 nan 0.000 0.483 619 T N 0.651 115.139 114.554 -0.109 0.000 2.883 619 T HA 0.611 4.959 4.350 -0.004 0.000 0.301 619 T C -0.777 173.882 174.700 -0.068 0.000 1.158 619 T CA -0.723 61.341 62.100 -0.060 0.000 1.007 619 T CB 1.216 70.062 68.868 -0.037 0.000 1.186 619 T HN 0.684 nan 8.240 nan 0.000 0.499 620 E N 1.153 121.330 120.200 -0.038 0.000 2.210 620 E HA -0.124 4.224 4.350 -0.004 0.000 0.201 620 E C -2.356 174.236 176.600 -0.013 0.000 1.339 620 E CA 0.250 56.635 56.400 -0.026 0.000 0.699 620 E CB -1.026 28.654 29.700 -0.033 0.000 1.126 620 E HN 0.620 nan 8.360 nan 0.000 0.355 621 P HA 0.102 nan 4.420 nan 0.000 0.283 621 P C -0.458 176.838 177.300 -0.007 0.000 1.278 621 P CA -0.601 62.508 63.100 0.015 0.000 0.834 621 P CB 0.736 32.483 31.700 0.077 0.000 1.150 622 N N 1.284 119.995 118.700 0.017 0.000 2.401 622 N HA 0.059 4.797 4.740 -0.004 0.000 0.255 622 N C 0.059 175.615 175.510 0.076 0.000 1.110 622 N CA -0.051 53.014 53.050 0.026 0.000 0.949 622 N CB -0.441 38.080 38.487 0.057 0.000 1.110 622 N HN 0.148 nan 8.380 nan 0.000 0.490 623 L N 3.045 124.290 121.223 0.036 0.000 2.700 623 L HA 0.253 4.590 4.340 -0.004 0.000 0.234 623 L C 1.219 178.185 176.870 0.161 0.000 1.156 623 L CA 0.604 55.498 54.840 0.090 0.000 0.946 623 L CB -0.320 41.740 42.059 0.001 0.000 1.216 623 L HN 0.653 nan 8.230 nan 0.000 0.493 624 Q N -0.066 119.816 119.800 0.137 0.000 2.198 624 Q HA 0.170 4.508 4.340 -0.004 0.000 0.209 624 Q C 0.307 176.407 176.000 0.167 0.000 0.848 624 Q CA 0.002 55.884 55.803 0.131 0.000 0.974 624 Q CB 0.379 29.158 28.738 0.069 0.000 1.115 624 Q HN 0.435 nan 8.270 nan 0.000 0.494 625 N N -0.380 118.426 118.700 0.177 0.000 2.547 625 N HA 0.069 4.807 4.740 -0.004 0.000 0.285 625 N C -0.640 174.972 175.510 0.169 0.000 1.600 625 N CA -0.214 52.944 53.050 0.180 0.000 0.872 625 N CB 0.345 38.958 38.487 0.210 0.000 1.412 625 N HN -0.059 nan 8.380 nan 0.000 0.489 626 I N 1.603 122.201 120.570 0.046 0.000 2.496 626 I HA 0.283 4.451 4.170 -0.004 0.000 0.285 626 I C -1.798 174.122 176.117 -0.329 0.000 1.080 626 I CA -1.713 59.489 61.300 -0.162 0.000 1.404 626 I CB 0.082 37.888 38.000 -0.324 0.000 1.403 626 I HN -0.061 nan 8.210 nan 0.000 0.539 627 P HA 0.142 nan 4.420 nan 0.000 0.267 627 P C 0.525 177.653 177.300 -0.286 0.000 1.201 627 P CA 0.290 63.176 63.100 -0.357 0.000 0.775 627 P CB 1.220 32.668 31.700 -0.420 0.000 0.854 628 I N 0.134 120.587 120.570 -0.195 0.000 5.221 628 I HA 0.008 4.176 4.170 -0.004 0.000 0.332 628 I C 1.698 177.747 176.117 -0.113 0.000 1.170 628 I CA -0.071 61.120 61.300 -0.182 0.000 1.501 628 I CB 0.220 38.093 38.000 -0.211 0.000 1.706 628 I HN 0.073 nan 8.210 nan 0.000 0.564 629 R N 0.990 121.446 120.500 -0.075 0.000 2.096 629 R HA 0.007 4.344 4.340 -0.004 0.000 0.235 629 R C 0.020 176.299 176.300 -0.035 0.000 1.127 629 R CA 0.890 56.966 56.100 -0.040 0.000 0.968 629 R CB -0.364 29.932 30.300 -0.007 0.000 0.861 629 R HN 0.152 nan 8.270 nan 0.000 0.440 630 L N 1.500 122.702 121.223 -0.036 0.000 2.307 630 L HA 0.133 4.471 4.340 -0.004 0.000 0.284 630 L C 1.277 178.135 176.870 -0.020 0.000 1.023 630 L CA -0.260 54.568 54.840 -0.021 0.000 0.810 630 L CB 1.596 43.650 42.059 -0.008 0.000 1.231 630 L HN -0.057 nan 8.230 nan 0.000 0.423 631 E N 1.887 122.083 120.200 -0.006 0.000 2.130 631 E HA -0.242 4.106 4.350 -0.004 0.000 0.196 631 E C 1.352 177.969 176.600 0.028 0.000 0.998 631 E CA 1.890 58.302 56.400 0.020 0.000 0.806 631 E CB 0.384 30.099 29.700 0.024 0.000 0.738 631 E HN 0.665 nan 8.360 nan 0.000 0.459 632 E N -0.894 119.314 120.200 0.013 0.000 2.110 632 E HA -0.055 4.293 4.350 -0.004 0.000 0.193 632 E C 2.044 178.635 176.600 -0.016 0.000 0.988 632 E CA 1.272 57.677 56.400 0.008 0.000 0.804 632 E CB -0.546 29.170 29.700 0.028 0.000 0.745 632 E HN 0.411 nan 8.360 nan 0.000 0.458 633 G N 0.677 109.455 108.800 -0.037 0.000 2.408 633 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.215 633 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.215 633 G C 1.520 176.356 174.900 -0.107 0.000 1.156 633 G CA 0.426 45.467 45.100 -0.098 0.000 0.793 633 G HN 0.129 nan 8.290 nan 0.000 0.535 634 R N 0.397 120.864 120.500 -0.056 0.000 2.159 634 R HA -0.069 4.268 4.340 -0.004 0.000 0.237 634 R C 2.232 178.610 176.300 0.130 0.000 1.131 634 R CA 1.416 57.511 56.100 -0.009 0.000 0.982 634 R CB -0.151 30.162 30.300 0.022 0.000 0.868 634 R HN 0.189 nan 8.270 nan 0.000 0.453 635 K N 0.310 120.741 120.400 0.051 0.000 2.280 635 K HA -0.034 4.284 4.320 -0.004 0.000 0.202 635 K C 1.746 178.308 176.600 -0.064 0.000 1.047 635 K CA 0.768 56.995 56.287 -0.100 0.000 0.942 635 K CB 0.011 32.430 32.500 -0.134 0.000 0.739 635 K HN 0.170 nan 8.250 nan 0.000 0.457 636 I N 0.929 121.489 120.570 -0.017 0.000 2.248 636 I HA -0.317 3.851 4.170 -0.004 0.000 0.248 636 I C 1.704 177.928 176.117 0.178 0.000 1.107 636 I CA 1.521 62.848 61.300 0.045 0.000 1.373 636 I CB -0.662 37.344 38.000 0.010 0.000 1.055 636 I HN 0.234 nan 8.210 nan 0.000 0.418 637 R N 0.369 120.959 120.500 0.149 0.000 2.293 637 R HA -0.160 4.178 4.340 -0.004 0.000 0.219 637 R C 2.036 178.572 176.300 0.394 0.000 1.091 637 R CA 0.630 56.898 56.100 0.279 0.000 1.004 637 R CB -0.200 30.044 30.300 -0.092 0.000 0.865 637 R HN 0.544 nan 8.270 nan 0.000 0.469 638 Q N -0.217 119.689 119.800 0.176 0.000 2.291 638 Q HA -0.045 4.293 4.340 -0.004 0.000 0.205 638 Q C 1.785 177.843 176.000 0.096 0.000 0.970 638 Q CA 1.243 57.092 55.803 0.075 0.000 0.876 638 Q CB 0.142 28.781 28.738 -0.166 0.000 0.935 638 Q HN 0.336 nan 8.270 nan 0.000 0.455 639 A N -0.224 122.640 122.820 0.075 0.000 2.208 639 A HA 0.046 4.364 4.320 -0.004 0.000 0.209 639 A C -0.001 177.461 177.584 -0.203 0.000 1.161 639 A CA 0.122 52.101 52.037 -0.096 0.000 0.782 639 A CB 0.088 18.960 19.000 -0.214 0.000 0.816 639 A HN 0.167 nan 8.150 nan 0.000 0.477 640 F N 0.560 120.625 119.950 0.192 0.000 2.361 640 F HA 0.465 4.990 4.527 -0.004 0.000 0.364 640 F C 0.295 176.203 175.800 0.180 0.000 1.120 640 F CA -0.622 57.506 58.000 0.213 0.000 1.102 640 F CB 1.465 40.707 39.000 0.404 0.000 1.183 640 F HN 0.052 nan 8.300 nan 0.000 0.476 641 V N 1.576 121.614 119.914 0.205 0.000 3.126 641 V HA 0.764 4.882 4.120 -0.004 0.000 0.314 641 V C -2.846 173.323 176.094 0.125 0.000 1.138 641 V CA -3.254 59.140 62.300 0.157 0.000 1.034 641 V CB 1.893 33.769 31.823 0.088 0.000 1.075 641 V HN 0.311 nan 8.190 nan 0.000 0.442 642 P HA 0.222 nan 4.420 nan 0.000 0.272 642 P C 0.666 177.981 177.300 0.025 0.000 1.223 642 P CA 0.196 63.376 63.100 0.134 0.000 0.784 642 P CB 0.791 32.628 31.700 0.228 0.000 0.923 643 S N -0.217 115.452 115.700 -0.052 0.000 2.603 643 S HA 0.070 4.538 4.470 -0.004 0.000 0.220 643 S C 0.361 174.771 174.600 -0.317 0.000 0.967 643 S CA 0.267 58.367 58.200 -0.167 0.000 0.920 643 S CB -0.389 62.708 63.200 -0.171 0.000 0.773 643 S HN 0.457 nan 8.310 nan 0.000 0.529 644 E N 0.533 120.463 120.200 -0.449 0.000 2.393 644 E HA 0.450 4.798 4.350 -0.004 0.000 0.273 644 E C -1.181 175.266 176.600 -0.256 0.000 0.918 644 E CA -0.798 55.256 56.400 -0.576 0.000 0.773 644 E CB 1.940 30.825 29.700 -1.359 0.000 1.275 644 E HN 0.039 nan 8.360 nan 0.000 0.451 645 S N 1.524 117.146 115.700 -0.130 0.000 2.562 645 S HA 0.017 4.485 4.470 -0.004 0.000 0.281 645 S C -0.120 174.594 174.600 0.190 0.000 1.333 645 S CA 0.137 58.355 58.200 0.029 0.000 1.052 645 S CB 0.079 63.292 63.200 0.021 0.000 0.884 645 S HN 0.603 nan 8.310 nan 0.000 0.506 646 D N 0.065 120.582 120.400 0.196 0.000 2.945 646 D HA -0.147 4.491 4.640 -0.004 0.000 0.225 646 D C -0.902 175.591 176.300 0.323 0.000 1.158 646 D CA 0.993 55.127 54.000 0.222 0.000 0.805 646 D CB -1.022 39.882 40.800 0.172 0.000 1.098 646 D HN 0.449 nan 8.370 nan 0.000 0.426 647 W N -0.035 121.271 121.300 0.010 0.000 2.576 647 W HA 0.737 5.394 4.660 -0.004 0.000 0.360 647 W C 0.560 177.097 176.519 0.032 0.000 1.109 647 W CA -0.429 56.914 57.345 -0.003 0.000 1.237 647 W CB 0.756 30.204 29.460 -0.021 0.000 1.369 647 W HN -0.172 nan 8.180 nan 0.000 0.609 648 L N 2.533 123.872 121.223 0.194 0.000 2.359 648 L HA 0.493 4.830 4.340 -0.004 0.000 0.256 648 L C -0.713 176.279 176.870 0.203 0.000 1.026 648 L CA -1.323 53.636 54.840 0.199 0.000 0.828 648 L CB 1.722 43.901 42.059 0.199 0.000 1.406 648 L HN -0.012 nan 8.230 nan 0.000 0.413 649 I N 1.440 122.152 120.570 0.237 0.000 2.365 649 I HA 0.277 4.445 4.170 -0.004 0.000 0.291 649 I C -0.676 175.622 176.117 0.301 0.000 1.004 649 I CA 0.010 61.443 61.300 0.222 0.000 1.311 649 I CB 0.932 39.056 38.000 0.207 0.000 1.401 649 I HN 0.322 nan 8.210 nan 0.000 0.491 650 F N 5.929 125.942 119.950 0.104 0.000 2.507 650 F HA 0.724 5.249 4.527 -0.004 0.000 0.328 650 F C -0.475 175.394 175.800 0.115 0.000 1.136 650 F CA -0.665 57.420 58.000 0.141 0.000 0.930 650 F CB 1.465 40.476 39.000 0.018 0.000 1.166 650 F HN 0.497 nan 8.300 nan 0.000 0.436 651 A N 4.768 127.524 122.820 -0.107 0.000 2.330 651 A HA 0.909 5.227 4.320 -0.004 0.000 0.313 651 A C -1.351 176.190 177.584 -0.071 0.000 1.124 651 A CA -0.275 51.779 52.037 0.030 0.000 0.774 651 A CB 0.842 19.934 19.000 0.153 0.000 1.198 651 A HN 1.231 nan 8.150 nan 0.000 0.465 652 A N 3.106 125.967 122.820 0.069 0.000 2.343 652 A HA 0.786 5.104 4.320 -0.004 0.000 0.316 652 A C -1.015 176.573 177.584 0.006 0.000 1.104 652 A CA -0.492 51.581 52.037 0.060 0.000 0.768 652 A CB 0.950 20.042 19.000 0.153 0.000 1.213 652 A HN 0.922 nan 8.150 nan 0.000 0.456 653 D N 1.108 121.499 120.400 -0.015 0.000 2.732 653 D HA 0.408 5.046 4.640 -0.004 0.000 0.229 653 D C -1.398 174.874 176.300 -0.048 0.000 1.152 653 D CA -0.337 53.654 54.000 -0.015 0.000 0.854 653 D CB 0.888 41.734 40.800 0.076 0.000 1.590 653 D HN 0.339 nan 8.370 nan 0.000 0.468 654 Y N 0.362 120.690 120.300 0.047 0.000 2.346 654 Y HA 0.233 4.781 4.550 -0.004 0.000 0.330 654 Y C 1.320 177.231 175.900 0.018 0.000 1.178 654 Y CA 0.014 58.126 58.100 0.020 0.000 1.331 654 Y CB 1.321 39.777 38.460 -0.006 0.000 1.253 654 Y HN 0.299 nan 8.280 nan 0.000 0.529 655 S N 4.153 119.956 115.700 0.172 0.000 2.430 655 S HA 0.133 4.601 4.470 -0.004 0.000 0.289 655 S C -0.417 174.225 174.600 0.070 0.000 1.143 655 S CA -0.724 57.542 58.200 0.109 0.000 1.067 655 S CB -0.042 63.213 63.200 0.091 0.000 0.964 655 S HN 0.710 nan 8.310 nan 0.000 0.485 656 Q N 2.826 122.662 119.800 0.061 0.000 2.435 656 Q HA -0.229 4.109 4.340 -0.004 0.000 0.312 656 Q C 0.682 176.613 176.000 -0.115 0.000 1.333 656 Q CA 0.765 56.574 55.803 0.009 0.000 0.883 656 Q CB -2.208 26.583 28.738 0.087 0.000 1.170 656 Q HN 0.912 nan 8.270 nan 0.000 0.443 657 I N -0.781 119.732 120.570 -0.096 0.000 2.286 657 I HA -0.281 3.886 4.170 -0.004 0.000 0.248 657 I C 2.081 178.065 176.117 -0.223 0.000 1.115 657 I CA 1.597 62.764 61.300 -0.221 0.000 1.392 657 I CB 0.204 38.009 38.000 -0.325 0.000 1.065 657 I HN 0.345 nan 8.210 nan 0.000 0.418 658 E N 0.482 120.594 120.200 -0.146 0.000 2.051 658 E HA -0.228 4.120 4.350 -0.004 0.000 0.192 658 E C 2.238 178.767 176.600 -0.117 0.000 0.991 658 E CA 1.427 57.753 56.400 -0.123 0.000 0.799 658 E CB -0.142 29.502 29.700 -0.094 0.000 0.748 658 E HN 0.525 nan 8.360 nan 0.000 0.449 659 L N 0.355 121.525 121.223 -0.089 0.000 2.201 659 L HA -0.126 4.212 4.340 -0.004 0.000 0.212 659 L C 2.476 179.272 176.870 -0.124 0.000 1.105 659 L CA 0.842 55.684 54.840 0.004 0.000 0.775 659 L CB -0.149 42.042 42.059 0.220 0.000 0.913 659 L HN 0.029 nan 8.230 nan 0.000 0.440 660 R N -0.954 119.249 120.500 -0.495 0.000 2.090 660 R HA -0.081 4.257 4.340 -0.004 0.000 0.228 660 R C 2.242 178.368 176.300 -0.290 0.000 1.110 660 R CA 0.870 56.547 56.100 -0.705 0.000 0.973 660 R CB -0.281 29.554 30.300 -0.775 0.000 0.869 660 R HN 0.145 nan 8.270 nan 0.000 0.440 661 V N 1.416 121.189 119.914 -0.234 0.000 2.358 661 V HA -0.217 3.900 4.120 -0.004 0.000 0.246 661 V C 2.145 178.182 176.094 -0.096 0.000 1.047 661 V CA 1.407 63.613 62.300 -0.157 0.000 1.035 661 V CB -0.376 31.347 31.823 -0.167 0.000 0.658 661 V HN 0.242 nan 8.190 nan 0.000 0.452 662 L N 1.055 122.211 121.223 -0.111 0.000 2.017 662 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 662 L C 2.457 179.272 176.870 -0.092 0.000 1.073 662 L CA 2.445 57.203 54.840 -0.138 0.000 0.745 662 L CB -1.047 40.969 42.059 -0.071 0.000 0.894 662 L HN 0.213 nan 8.230 nan 0.000 0.432 663 A N -1.175 121.653 122.820 0.014 0.000 1.908 663 A HA -0.332 3.986 4.320 -0.004 0.000 0.218 663 A C 2.302 179.906 177.584 0.033 0.000 1.181 663 A CA 1.985 54.073 52.037 0.085 0.000 0.627 663 A CB -1.149 17.989 19.000 0.230 0.000 0.818 663 A HN 0.782 nan 8.150 nan 0.000 0.445 664 H N 0.674 119.700 119.070 -0.074 0.000 2.293 664 H HA -0.091 4.462 4.556 -0.004 0.000 0.300 664 H C 1.866 177.139 175.328 -0.091 0.000 1.082 664 H CA 2.197 58.200 56.048 -0.075 0.000 1.308 664 H CB -0.289 29.415 29.762 -0.098 0.000 1.375 664 H HN 0.537 nan 8.280 nan 0.000 0.495 665 I N -1.675 118.830 120.570 -0.108 0.000 2.439 665 I HA 0.036 4.203 4.170 -0.004 0.000 0.251 665 I C 2.355 178.319 176.117 -0.255 0.000 1.139 665 I CA 1.406 62.588 61.300 -0.196 0.000 1.438 665 I CB -0.573 37.298 38.000 -0.215 0.000 1.085 665 I HN 0.324 nan 8.210 nan 0.000 0.427 666 A N 0.511 123.153 122.820 -0.297 0.000 2.072 666 A HA -0.025 4.293 4.320 -0.004 0.000 0.216 666 A C 1.288 178.859 177.584 -0.022 0.000 1.156 666 A CA 0.569 52.530 52.037 -0.126 0.000 0.701 666 A CB -0.517 18.435 19.000 -0.080 0.000 0.816 666 A HN 0.611 nan 8.150 nan 0.000 0.458 667 E N 0.347 120.505 120.200 -0.069 0.000 2.360 667 E HA -0.187 4.160 4.350 -0.004 0.000 0.238 667 E C -0.648 175.965 176.600 0.022 0.000 1.186 667 E CA 0.637 57.011 56.400 -0.044 0.000 0.719 667 E CB -1.283 28.381 29.700 -0.060 0.000 1.236 667 E HN 0.743 nan 8.360 nan 0.000 0.386 668 D N 0.488 120.926 120.400 0.063 0.000 2.317 668 D HA 0.000 4.638 4.640 -0.004 0.000 0.252 668 D C 0.765 177.124 176.300 0.098 0.000 1.174 668 D CA -0.268 53.798 54.000 0.110 0.000 0.866 668 D CB 0.806 41.722 40.800 0.194 0.000 1.127 668 D HN 0.001 nan 8.370 nan 0.000 0.467 669 D N 3.339 123.776 120.400 0.061 0.000 2.123 669 D HA -0.201 4.437 4.640 -0.004 0.000 0.196 669 D C 1.487 177.812 176.300 0.042 0.000 0.992 669 D CA 0.977 55.001 54.000 0.039 0.000 0.833 669 D CB 0.012 40.818 40.800 0.010 0.000 0.954 669 D HN 0.477 nan 8.370 nan 0.000 0.455 670 N N 0.213 118.929 118.700 0.028 0.000 2.084 670 N HA -0.121 4.616 4.740 -0.004 0.000 0.190 670 N C 1.698 177.284 175.510 0.126 0.000 1.030 670 N CA 0.516 53.561 53.050 -0.009 0.000 0.849 670 N CB -0.391 37.959 38.487 -0.229 0.000 1.012 670 N HN 0.056 nan 8.380 nan 0.000 0.423 671 L N 0.502 121.895 121.223 0.283 0.000 2.056 671 L HA 0.048 4.386 4.340 -0.004 0.000 0.207 671 L C 2.191 179.167 176.870 0.177 0.000 1.078 671 L CA 1.434 56.418 54.840 0.241 0.000 0.749 671 L CB -0.517 41.675 42.059 0.222 0.000 0.901 671 L HN 0.268 nan 8.230 nan 0.000 0.433 672 M N -1.166 118.539 119.600 0.176 0.000 2.117 672 M HA -0.210 4.268 4.480 -0.004 0.000 0.262 672 M C 2.161 178.543 176.300 0.136 0.000 1.065 672 M CA 1.883 57.291 55.300 0.181 0.000 1.114 672 M CB -0.409 32.260 32.600 0.115 0.000 1.361 672 M HN 0.235 nan 8.290 nan 0.000 0.408 673 E N 0.889 121.133 120.200 0.074 0.000 2.110 673 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 673 E C 1.809 178.414 176.600 0.009 0.000 0.988 673 E CA 1.769 58.191 56.400 0.037 0.000 0.804 673 E CB -0.140 29.565 29.700 0.009 0.000 0.745 673 E HN 0.395 nan 8.360 nan 0.000 0.458 674 A N -0.228 122.567 122.820 -0.042 0.000 1.883 674 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 674 A C 1.989 179.461 177.584 -0.187 0.000 1.186 674 A CA 1.573 53.511 52.037 -0.164 0.000 0.624 674 A CB -0.912 17.910 19.000 -0.296 0.000 0.822 674 A HN 0.381 nan 8.150 nan 0.000 0.444 675 F N -0.498 119.464 119.950 0.021 0.000 2.367 675 F HA 0.050 4.575 4.527 -0.004 0.000 0.298 675 F C 2.409 178.217 175.800 0.014 0.000 1.094 675 F CA 1.011 59.018 58.000 0.011 0.000 1.409 675 F CB -0.303 38.702 39.000 0.008 0.000 1.064 675 F HN 0.094 nan 8.300 nan 0.000 0.528 676 R N -0.098 120.506 120.500 0.174 0.000 2.148 676 R HA -0.042 4.296 4.340 -0.004 0.000 0.227 676 R C 1.797 178.139 176.300 0.071 0.000 1.103 676 R CA 0.934 57.098 56.100 0.107 0.000 0.983 676 R CB -0.151 30.195 30.300 0.077 0.000 0.874 676 R HN 0.192 nan 8.270 nan 0.000 0.451 677 R N 0.193 120.723 120.500 0.049 0.000 2.317 677 R HA -0.009 4.329 4.340 -0.004 0.000 0.208 677 R C -0.150 176.169 176.300 0.031 0.000 0.914 677 R CA 0.139 56.254 56.100 0.025 0.000 1.060 677 R CB 0.171 30.470 30.300 -0.002 0.000 1.015 677 R HN 0.052 nan 8.270 nan 0.000 0.498 678 D N 0.715 121.156 120.400 0.068 0.000 2.708 678 D HA -0.168 4.470 4.640 -0.004 0.000 0.236 678 D C -0.900 175.418 176.300 0.029 0.000 1.146 678 D CA 0.449 54.501 54.000 0.087 0.000 0.662 678 D CB -0.669 40.176 40.800 0.074 0.000 1.059 678 D HN -0.042 nan 8.370 nan 0.000 0.428 679 L N 0.881 122.083 121.223 -0.035 0.000 2.472 679 L HA 0.240 4.578 4.340 -0.004 0.000 0.260 679 L C 1.026 177.846 176.870 -0.083 0.000 1.209 679 L CA 0.121 54.919 54.840 -0.070 0.000 0.817 679 L CB 0.482 42.471 42.059 -0.117 0.000 1.106 679 L HN 0.134 nan 8.230 nan 0.000 0.479 680 D N 1.127 121.489 120.400 -0.063 0.000 2.338 680 D HA 0.043 4.680 4.640 -0.004 0.000 0.255 680 D C 1.085 177.308 176.300 -0.128 0.000 1.237 680 D CA -0.255 53.708 54.000 -0.063 0.000 0.883 680 D CB 0.618 41.407 40.800 -0.017 0.000 1.087 680 D HN 0.367 nan 8.370 nan 0.000 0.485 681 I N 2.941 123.371 120.570 -0.233 0.000 2.361 681 I HA -0.214 3.954 4.170 -0.004 0.000 0.251 681 I C 1.919 177.931 176.117 -0.175 0.000 1.133 681 I CA 0.984 62.104 61.300 -0.300 0.000 1.413 681 I CB -0.731 37.039 38.000 -0.383 0.000 1.073 681 I HN 0.377 nan 8.210 nan 0.000 0.424 682 H N 0.715 119.778 119.070 -0.011 0.000 2.428 682 H HA 0.004 4.558 4.556 -0.004 0.000 0.296 682 H C 2.310 177.629 175.328 -0.015 0.000 1.062 682 H CA 1.812 57.855 56.048 -0.008 0.000 1.350 682 H CB -0.687 29.077 29.762 0.004 0.000 1.403 682 H HN 0.347 nan 8.280 nan 0.000 0.533 683 T N 0.944 115.549 114.554 0.085 0.000 2.812 683 T HA -0.112 4.236 4.350 -0.004 0.000 0.264 683 T C 2.110 176.821 174.700 0.018 0.000 1.042 683 T CA 1.583 63.712 62.100 0.049 0.000 1.140 683 T CB 0.128 69.014 68.868 0.029 0.000 0.870 683 T HN 0.213 nan 8.240 nan 0.000 0.445 684 K N 1.337 121.730 120.400 -0.011 0.000 2.057 684 K HA -0.067 4.251 4.320 -0.004 0.000 0.207 684 K C 2.135 178.745 176.600 0.016 0.000 1.049 684 K CA 1.770 58.045 56.287 -0.019 0.000 0.931 684 K CB -0.917 31.548 32.500 -0.057 0.000 0.714 684 K HN 0.198 nan 8.250 nan 0.000 0.440 685 T N 0.386 114.968 114.554 0.046 0.000 2.777 685 T HA -0.054 4.293 4.350 -0.004 0.000 0.266 685 T C 1.841 176.489 174.700 -0.088 0.000 1.040 685 T CA 1.339 63.488 62.100 0.081 0.000 1.141 685 T CB -0.509 68.415 68.868 0.094 0.000 0.868 685 T HN 0.414 nan 8.240 nan 0.000 0.444 686 A N 1.408 124.173 122.820 -0.092 0.000 1.902 686 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 686 A C 2.337 179.862 177.584 -0.099 0.000 1.181 686 A CA 1.524 53.464 52.037 -0.162 0.000 0.623 686 A CB -0.713 18.356 19.000 0.114 0.000 0.818 686 A HN 0.444 nan 8.150 nan 0.000 0.443 687 M N -0.565 119.020 119.600 -0.024 0.000 2.108 687 M HA -0.190 4.288 4.480 -0.004 0.000 0.261 687 M C 1.524 177.784 176.300 -0.067 0.000 1.066 687 M CA 1.829 57.121 55.300 -0.013 0.000 1.107 687 M CB -0.477 32.111 32.600 -0.020 0.000 1.356 687 M HN 0.340 nan 8.290 nan 0.000 0.406 688 D N 0.379 120.705 120.400 -0.123 0.000 2.091 688 D HA -0.073 4.565 4.640 -0.004 0.000 0.199 688 D C 1.866 178.044 176.300 -0.204 0.000 0.980 688 D CA 1.364 55.255 54.000 -0.183 0.000 0.831 688 D CB -0.376 40.260 40.800 -0.274 0.000 0.987 688 D HN 0.522 nan 8.370 nan 0.000 0.460 689 I N -2.524 117.864 120.570 -0.303 0.000 2.546 689 I HA -0.073 4.095 4.170 -0.004 0.000 0.255 689 I C 1.076 177.011 176.117 -0.304 0.000 1.163 689 I CA 1.047 62.127 61.300 -0.367 0.000 1.457 689 I CB -0.263 37.408 38.000 -0.547 0.000 1.092 689 I HN -0.236 nan 8.210 nan 0.000 0.434 690 F N 1.547 121.456 119.950 -0.068 0.000 2.727 690 F HA 0.310 4.835 4.527 -0.004 0.000 0.302 690 F C 0.601 176.381 175.800 -0.033 0.000 1.097 690 F CA -0.853 57.114 58.000 -0.054 0.000 1.330 690 F CB -0.823 38.133 39.000 -0.074 0.000 1.084 690 F HN 0.145 nan 8.300 nan 0.000 0.578 691 Q N 0.463 120.313 119.800 0.083 0.000 2.454 691 Q HA -0.107 4.231 4.340 -0.004 0.000 0.341 691 Q C -0.630 175.400 176.000 0.050 0.000 1.437 691 Q CA 0.592 56.419 55.803 0.040 0.000 0.935 691 Q CB -1.485 27.275 28.738 0.037 0.000 1.164 691 Q HN 0.324 nan 8.270 nan 0.000 0.373 692 V N -3.383 116.560 119.914 0.049 0.000 3.181 692 V HA 0.908 5.026 4.120 -0.004 0.000 0.308 692 V C 0.225 176.330 176.094 0.019 0.000 1.214 692 V CA -0.440 61.883 62.300 0.039 0.000 1.053 692 V CB 2.294 34.152 31.823 0.058 0.000 1.069 692 V HN 0.395 nan 8.190 nan 0.000 0.441 693 S N -0.499 115.207 115.700 0.011 0.000 2.652 693 S HA 0.350 4.817 4.470 -0.004 0.000 0.270 693 S C 0.971 175.575 174.600 0.007 0.000 1.243 693 S CA 0.535 58.736 58.200 0.002 0.000 0.999 693 S CB 1.208 64.407 63.200 -0.001 0.000 0.973 693 S HN 1.168 nan 8.310 nan 0.000 0.544 694 E N 0.629 120.830 120.200 0.001 0.000 2.097 694 E HA -0.274 4.073 4.350 -0.004 0.000 0.196 694 E C 0.833 177.437 176.600 0.008 0.000 1.000 694 E CA 1.963 58.365 56.400 0.004 0.000 0.804 694 E CB -0.302 29.396 29.700 -0.002 0.000 0.740 694 E HN 0.727 nan 8.360 nan 0.000 0.454 695 D N 0.212 120.614 120.400 0.004 0.000 2.218 695 D HA -0.131 4.506 4.640 -0.004 0.000 0.204 695 D C 1.262 177.564 176.300 0.004 0.000 0.976 695 D CA 1.060 55.061 54.000 0.003 0.000 0.853 695 D CB -0.067 40.733 40.800 -0.000 0.000 0.939 695 D HN 0.404 nan 8.370 nan 0.000 0.481 696 E N -0.209 119.995 120.200 0.008 0.000 2.489 696 E HA 0.054 4.402 4.350 -0.004 0.000 0.193 696 E C 0.070 176.679 176.600 0.015 0.000 1.057 696 E CA -0.121 56.284 56.400 0.008 0.000 0.866 696 E CB 0.758 30.464 29.700 0.010 0.000 0.916 696 E HN -0.021 nan 8.360 nan 0.000 0.500 697 V N 2.908 122.837 119.914 0.026 0.000 2.479 697 V HA 0.016 4.134 4.120 -0.004 0.000 0.281 697 V C 0.704 176.810 176.094 0.020 0.000 1.031 697 V CA 0.022 62.347 62.300 0.041 0.000 1.038 697 V CB 0.478 32.334 31.823 0.055 0.000 0.981 697 V HN 0.235 nan 8.190 nan 0.000 0.478 698 T N 3.527 118.084 114.554 0.004 0.000 2.927 698 T HA 0.406 4.754 4.350 -0.004 0.000 0.281 698 T C -1.737 172.960 174.700 -0.005 0.000 0.998 698 T CA -2.014 60.080 62.100 -0.011 0.000 1.019 698 T CB 1.669 70.517 68.868 -0.034 0.000 1.061 698 T HN 0.364 nan 8.240 nan 0.000 0.518 699 P HA -0.111 nan 4.420 nan 0.000 0.216 699 P C 1.486 178.777 177.300 -0.015 0.000 1.153 699 P CA 1.026 64.121 63.100 -0.008 0.000 0.858 699 P CB -0.035 31.657 31.700 -0.013 0.000 0.789 700 N N -1.067 117.616 118.700 -0.028 0.000 2.188 700 N HA -0.110 4.628 4.740 -0.004 0.000 0.184 700 N C 1.626 177.115 175.510 -0.036 0.000 1.018 700 N CA 1.065 54.093 53.050 -0.037 0.000 0.858 700 N CB -0.207 38.249 38.487 -0.051 0.000 0.989 700 N HN 0.110 nan 8.380 nan 0.000 0.426 701 M N 0.211 119.785 119.600 -0.044 0.000 2.132 701 M HA -0.117 4.360 4.480 -0.004 0.000 0.263 701 M C 2.398 178.801 176.300 0.172 0.000 1.065 701 M CA 1.151 56.466 55.300 0.024 0.000 1.122 701 M CB -0.259 32.357 32.600 0.027 0.000 1.365 701 M HN 0.085 nan 8.290 nan 0.000 0.411 702 R N 0.588 121.138 120.500 0.084 0.000 2.081 702 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 702 R C 2.343 178.638 176.300 -0.008 0.000 1.131 702 R CA 1.613 57.749 56.100 0.060 0.000 0.960 702 R CB -0.220 30.108 30.300 0.047 0.000 0.856 702 R HN 0.291 nan 8.270 nan 0.000 0.436 703 R N 0.435 120.916 120.500 -0.030 0.000 2.081 703 R HA -0.162 4.176 4.340 -0.004 0.000 0.235 703 R C 2.074 178.316 176.300 -0.098 0.000 1.131 703 R CA 1.901 57.947 56.100 -0.090 0.000 0.960 703 R CB -0.092 30.171 30.300 -0.063 0.000 0.856 703 R HN 0.399 nan 8.270 nan 0.000 0.436 704 Q N -0.440 119.354 119.800 -0.009 0.000 2.123 704 Q HA -0.054 4.284 4.340 -0.004 0.000 0.199 704 Q C 2.144 178.120 176.000 -0.040 0.000 0.966 704 Q CA 1.287 57.107 55.803 0.029 0.000 0.845 704 Q CB -0.003 28.814 28.738 0.132 0.000 0.907 704 Q HN 0.450 nan 8.270 nan 0.000 0.439 705 A N 1.691 124.491 122.820 -0.034 0.000 1.969 705 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 705 A C 2.028 179.542 177.584 -0.117 0.000 1.169 705 A CA 1.573 53.538 52.037 -0.121 0.000 0.635 705 A CB -0.367 18.579 19.000 -0.091 0.000 0.810 705 A HN 0.226 nan 8.150 nan 0.000 0.445 706 K N -0.111 120.151 120.400 -0.230 0.000 2.026 706 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 706 K C 2.114 178.410 176.600 -0.506 0.000 1.048 706 K CA 1.353 57.298 56.287 -0.569 0.000 0.929 706 K CB -0.375 31.643 32.500 -0.803 0.000 0.713 706 K HN 0.329 nan 8.250 nan 0.000 0.439 707 A N 0.590 123.170 122.820 -0.400 0.000 1.933 707 A HA -0.107 4.210 4.320 -0.004 0.000 0.218 707 A C 2.229 179.723 177.584 -0.151 0.000 1.175 707 A CA 1.672 53.516 52.037 -0.323 0.000 0.628 707 A CB -0.624 18.281 19.000 -0.158 0.000 0.814 707 A HN 0.193 nan 8.150 nan 0.000 0.444 708 V N 0.857 120.702 119.914 -0.116 0.000 2.343 708 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 708 V C 2.332 178.317 176.094 -0.182 0.000 1.051 708 V CA 2.107 64.333 62.300 -0.125 0.000 1.036 708 V CB -0.954 30.790 31.823 -0.133 0.000 0.654 708 V HN 0.546 nan 8.190 nan 0.000 0.451 709 N N -0.086 118.560 118.700 -0.090 0.000 2.120 709 N HA -0.137 4.600 4.740 -0.004 0.000 0.188 709 N C 1.649 177.195 175.510 0.060 0.000 1.024 709 N CA 1.442 54.489 53.050 -0.006 0.000 0.852 709 N CB -0.421 38.206 38.487 0.233 0.000 1.003 709 N HN 0.385 nan 8.380 nan 0.000 0.424 710 F N 0.900 120.695 119.950 -0.258 0.000 2.134 710 F HA 0.017 4.542 4.527 -0.004 0.000 0.299 710 F C 2.535 178.038 175.800 -0.495 0.000 1.097 710 F CA 0.881 58.599 58.000 -0.469 0.000 1.264 710 F CB -1.212 37.522 39.000 -0.445 0.000 1.001 710 F HN 0.060 nan 8.300 nan 0.000 0.479 711 G N 0.183 108.958 108.800 -0.042 0.000 2.422 711 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.218 711 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.218 711 G C 1.768 176.646 174.900 -0.036 0.000 1.146 711 G CA 0.609 45.714 45.100 0.008 0.000 0.769 711 G HN 0.175 nan 8.290 nan 0.000 0.547 712 I N 0.912 121.381 120.570 -0.167 0.000 2.179 712 I HA -0.099 4.068 4.170 -0.004 0.000 0.242 712 I C 2.934 179.026 176.117 -0.041 0.000 1.088 712 I CA 0.780 61.964 61.300 -0.193 0.000 1.357 712 I CB -1.031 36.680 38.000 -0.482 0.000 1.051 712 I HN 0.038 nan 8.210 nan 0.000 0.409 713 V N -0.093 119.770 119.914 -0.083 0.000 2.515 713 V HA -0.251 3.867 4.120 -0.004 0.000 0.250 713 V C 2.331 178.503 176.094 0.130 0.000 1.058 713 V CA 1.339 63.624 62.300 -0.025 0.000 1.064 713 V CB -0.753 30.988 31.823 -0.137 0.000 0.675 713 V HN 0.268 nan 8.190 nan 0.000 0.461 714 Y N 0.612 120.932 120.300 0.033 0.000 2.516 714 Y HA 0.375 4.923 4.550 -0.004 0.000 0.291 714 Y C 1.564 177.515 175.900 0.085 0.000 1.131 714 Y CA 0.251 58.385 58.100 0.056 0.000 1.281 714 Y CB -0.543 37.958 38.460 0.068 0.000 1.013 714 Y HN 0.345 nan 8.280 nan 0.000 0.554 715 G N 0.698 109.641 108.800 0.238 0.000 2.992 715 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.677 715 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.677 715 G C -0.770 174.235 174.900 0.176 0.000 1.191 715 G CA -0.912 44.302 45.100 0.190 0.000 1.178 715 G HN 0.066 nan 8.290 nan 0.000 0.506 716 I N 1.522 122.184 120.570 0.153 0.000 2.845 716 I HA 0.491 4.658 4.170 -0.004 0.000 0.296 716 I C 0.727 176.932 176.117 0.147 0.000 1.216 716 I CA 0.850 62.227 61.300 0.129 0.000 1.438 716 I CB 1.407 39.475 38.000 0.113 0.000 1.342 716 I HN 0.899 nan 8.210 nan 0.000 0.577 717 S N 4.892 120.670 115.700 0.131 0.000 2.572 717 S HA 0.386 4.853 4.470 -0.004 0.000 0.274 717 S C 0.371 175.034 174.600 0.105 0.000 1.150 717 S CA -0.415 57.871 58.200 0.144 0.000 0.944 717 S CB 0.896 64.194 63.200 0.164 0.000 1.071 717 S HN 0.675 nan 8.310 nan 0.000 0.479 718 D N 3.755 124.187 120.400 0.053 0.000 2.144 718 D HA -0.136 4.502 4.640 -0.004 0.000 0.200 718 D C 1.256 177.527 176.300 -0.049 0.000 0.978 718 D CA 1.448 55.424 54.000 -0.041 0.000 0.833 718 D CB -0.514 40.200 40.800 -0.143 0.000 0.961 718 D HN 0.618 nan 8.370 nan 0.000 0.470 719 Y N 1.461 121.803 120.300 0.070 0.000 2.181 719 Y HA 0.088 4.636 4.550 -0.004 0.000 0.288 719 Y C 2.858 178.789 175.900 0.051 0.000 1.146 719 Y CA 1.303 59.436 58.100 0.054 0.000 1.164 719 Y CB -0.820 37.678 38.460 0.065 0.000 0.982 719 Y HN 0.150 nan 8.280 nan 0.000 0.515 720 G N -0.491 108.440 108.800 0.219 0.000 2.418 720 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.217 720 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.217 720 G C 1.661 176.637 174.900 0.127 0.000 1.158 720 G CA 0.974 46.167 45.100 0.154 0.000 0.771 720 G HN 0.336 nan 8.290 nan 0.000 0.545 721 L N 1.353 122.640 121.223 0.107 0.000 2.056 721 L HA 0.243 4.581 4.340 -0.004 0.000 0.207 721 L C 3.044 179.958 176.870 0.074 0.000 1.078 721 L CA 1.937 56.829 54.840 0.086 0.000 0.749 721 L CB -0.792 41.312 42.059 0.075 0.000 0.901 721 L HN 0.231 nan 8.230 nan 0.000 0.433 722 A N -1.148 121.707 122.820 0.058 0.000 1.908 722 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 722 A C 2.292 179.915 177.584 0.065 0.000 1.181 722 A CA 1.788 53.849 52.037 0.040 0.000 0.627 722 A CB -0.707 18.317 19.000 0.039 0.000 0.818 722 A HN 0.578 nan 8.150 nan 0.000 0.445 723 Q N -0.102 119.754 119.800 0.093 0.000 2.050 723 Q HA -0.219 4.119 4.340 -0.004 0.000 0.202 723 Q C 1.998 178.039 176.000 0.069 0.000 0.980 723 Q CA 2.141 57.994 55.803 0.082 0.000 0.840 723 Q CB -0.445 28.346 28.738 0.089 0.000 0.898 723 Q HN 0.770 nan 8.270 nan 0.000 0.424 724 N N -0.237 118.508 118.700 0.074 0.000 2.084 724 N HA -0.106 4.632 4.740 -0.004 0.000 0.190 724 N C 1.719 177.257 175.510 0.046 0.000 1.030 724 N CA 1.117 54.205 53.050 0.063 0.000 0.849 724 N CB -0.142 38.386 38.487 0.067 0.000 1.012 724 N HN 0.191 nan 8.380 nan 0.000 0.423 725 L N -0.382 120.873 121.223 0.054 0.000 2.554 725 L HA 0.083 4.421 4.340 -0.004 0.000 0.226 725 L C 0.341 177.238 176.870 0.046 0.000 1.137 725 L CA 0.032 54.906 54.840 0.057 0.000 0.863 725 L CB -0.414 41.708 42.059 0.104 0.000 0.985 725 L HN 0.342 nan 8.230 nan 0.000 0.451 726 N N 1.241 119.966 118.700 0.041 0.000 2.746 726 N HA -0.203 4.535 4.740 -0.004 0.000 0.250 726 N C -0.543 174.979 175.510 0.021 0.000 1.055 726 N CA 0.813 53.884 53.050 0.035 0.000 0.699 726 N CB -1.095 37.412 38.487 0.035 0.000 0.919 726 N HN 0.583 nan 8.380 nan 0.000 0.548 727 I N -3.703 116.872 120.570 0.008 0.000 3.322 727 I HA 0.675 4.843 4.170 -0.004 0.000 0.313 727 I C 0.649 176.746 176.117 -0.034 0.000 1.129 727 I CA -0.879 60.404 61.300 -0.029 0.000 0.963 727 I CB 1.724 39.674 38.000 -0.083 0.000 1.273 727 I HN 0.151 nan 8.210 nan 0.000 0.473 728 S N 1.025 116.688 115.700 -0.062 0.000 2.614 728 S HA 0.347 4.815 4.470 -0.004 0.000 0.265 728 S C 0.782 175.333 174.600 -0.082 0.000 1.303 728 S CA -0.477 57.694 58.200 -0.047 0.000 1.000 728 S CB 1.496 64.667 63.200 -0.049 0.000 0.935 728 S HN 0.763 nan 8.310 nan 0.000 0.551 729 R N 1.244 121.698 120.500 -0.075 0.000 2.075 729 R HA 0.027 4.364 4.340 -0.004 0.000 0.232 729 R C 2.186 178.384 176.300 -0.169 0.000 1.126 729 R CA 1.573 57.571 56.100 -0.169 0.000 0.963 729 R CB -0.765 29.344 30.300 -0.319 0.000 0.858 729 R HN 0.782 nan 8.270 nan 0.000 0.435 730 K N 1.581 121.904 120.400 -0.128 0.000 2.057 730 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 730 K C 1.698 178.218 176.600 -0.134 0.000 1.049 730 K CA 1.802 58.025 56.287 -0.107 0.000 0.931 730 K CB -0.063 32.393 32.500 -0.072 0.000 0.714 730 K HN 0.280 nan 8.250 nan 0.000 0.440 731 E N -0.471 119.619 120.200 -0.184 0.000 2.106 731 E HA -0.116 4.232 4.350 -0.004 0.000 0.192 731 E C 1.931 178.232 176.600 -0.499 0.000 0.984 731 E CA 1.035 57.241 56.400 -0.323 0.000 0.806 731 E CB -0.155 29.342 29.700 -0.339 0.000 0.750 731 E HN 0.492 nan 8.360 nan 0.000 0.458 732 A N 1.214 123.830 122.820 -0.340 0.000 1.898 732 A HA -0.072 4.246 4.320 -0.004 0.000 0.216 732 A C 2.353 179.885 177.584 -0.086 0.000 1.181 732 A CA 1.513 53.409 52.037 -0.234 0.000 0.620 732 A CB -0.564 18.374 19.000 -0.104 0.000 0.819 732 A HN 0.295 nan 8.150 nan 0.000 0.442 733 A N -0.293 122.476 122.820 -0.085 0.000 1.972 733 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 733 A C 1.899 179.511 177.584 0.046 0.000 1.169 733 A CA 1.715 53.745 52.037 -0.012 0.000 0.635 733 A CB -0.457 18.520 19.000 -0.038 0.000 0.810 733 A HN 0.633 nan 8.150 nan 0.000 0.446 734 E N -1.071 119.137 120.200 0.013 0.000 2.072 734 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 734 E C 1.677 178.431 176.600 0.255 0.000 0.985 734 E CA 1.022 57.480 56.400 0.096 0.000 0.801 734 E CB -0.219 29.511 29.700 0.051 0.000 0.750 734 E HN 0.600 nan 8.360 nan 0.000 0.452 735 F N 0.698 120.685 119.950 0.062 0.000 2.095 735 F HA -0.170 4.355 4.527 -0.004 0.000 0.298 735 F C 2.173 177.981 175.800 0.013 0.000 1.104 735 F CA 0.913 58.948 58.000 0.057 0.000 1.232 735 F CB -0.833 38.203 39.000 0.060 0.000 0.987 735 F HN 0.037 nan 8.300 nan 0.000 0.475 736 I N 0.052 120.738 120.570 0.193 0.000 2.226 736 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 736 I C 2.504 178.653 176.117 0.053 0.000 1.100 736 I CA 1.719 63.023 61.300 0.006 0.000 1.374 736 I CB -0.504 37.502 38.000 0.011 0.000 1.057 736 I HN 0.158 nan 8.210 nan 0.000 0.413 737 E N 0.982 121.289 120.200 0.179 0.000 2.110 737 E HA -0.237 4.110 4.350 -0.004 0.000 0.193 737 E C 2.334 179.055 176.600 0.202 0.000 0.988 737 E CA 0.916 57.462 56.400 0.243 0.000 0.804 737 E CB 0.070 29.882 29.700 0.186 0.000 0.745 737 E HN 0.281 nan 8.360 nan 0.000 0.458 738 R N -0.196 120.399 120.500 0.158 0.000 2.075 738 R HA -0.154 4.184 4.340 -0.004 0.000 0.232 738 R C 2.221 178.562 176.300 0.067 0.000 1.126 738 R CA 1.381 57.541 56.100 0.099 0.000 0.963 738 R CB -0.972 29.382 30.300 0.089 0.000 0.858 738 R HN 0.402 nan 8.270 nan 0.000 0.435 739 Y N 0.580 120.853 120.300 -0.046 0.000 2.145 739 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 739 Y C 1.937 177.901 175.900 0.108 0.000 1.145 739 Y CA 1.539 59.622 58.100 -0.030 0.000 1.148 739 Y CB -0.424 37.886 38.460 -0.249 0.000 0.981 739 Y HN -0.132 nan 8.280 nan 0.000 0.507 740 F N 0.824 120.982 119.950 0.347 0.000 2.333 740 F HA -0.120 4.404 4.527 -0.004 0.000 0.300 740 F C 2.268 178.116 175.800 0.080 0.000 1.083 740 F CA 1.427 59.575 58.000 0.247 0.000 1.395 740 F CB -0.724 38.412 39.000 0.227 0.000 1.056 740 F HN 0.208 nan 8.300 nan 0.000 0.529 741 E N -0.821 119.494 120.200 0.191 0.000 2.158 741 E HA -0.099 4.249 4.350 -0.004 0.000 0.191 741 E C 2.185 178.734 176.600 -0.085 0.000 0.982 741 E CA 1.147 57.582 56.400 0.058 0.000 0.823 741 E CB -0.059 29.663 29.700 0.037 0.000 0.766 741 E HN 0.168 nan 8.360 nan 0.000 0.468 742 S N -0.214 115.352 115.700 -0.224 0.000 2.470 742 S HA 0.061 4.529 4.470 -0.004 0.000 0.225 742 S C 0.125 174.180 174.600 -0.908 0.000 1.006 742 S CA 0.403 58.257 58.200 -0.576 0.000 0.934 742 S CB 0.227 62.976 63.200 -0.752 0.000 0.778 742 S HN 0.114 nan 8.310 nan 0.000 0.517 743 F N 1.439 121.251 119.950 -0.229 0.000 2.523 743 F HA 0.354 4.879 4.527 -0.004 0.000 0.322 743 F C -1.942 173.896 175.800 0.063 0.000 1.361 743 F CA -2.229 55.684 58.000 -0.145 0.000 1.151 743 F CB 1.100 39.898 39.000 -0.337 0.000 1.391 743 F HN -0.041 nan 8.300 nan 0.000 0.566 744 P HA -0.157 nan 4.420 nan 0.000 0.218 744 P C 1.726 179.112 177.300 0.143 0.000 1.148 744 P CA 1.556 64.731 63.100 0.125 0.000 0.822 744 P CB 0.315 32.042 31.700 0.046 0.000 0.784 745 G N 0.131 109.024 108.800 0.155 0.000 2.408 745 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.217 745 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.217 745 G C 1.702 176.733 174.900 0.218 0.000 1.150 745 G CA 0.458 45.648 45.100 0.151 0.000 0.776 745 G HN 0.180 nan 8.290 nan 0.000 0.542 746 V N 0.652 120.751 119.914 0.308 0.000 2.427 746 V HA -0.104 4.014 4.120 -0.004 0.000 0.248 746 V C 2.642 178.980 176.094 0.407 0.000 1.051 746 V CA 2.041 64.581 62.300 0.400 0.000 1.048 746 V CB -0.263 31.868 31.823 0.514 0.000 0.666 746 V HN 0.393 nan 8.190 nan 0.000 0.456 747 K N 0.282 120.869 120.400 0.310 0.000 2.026 747 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 747 K C 2.459 178.996 176.600 -0.106 0.000 1.048 747 K CA 1.463 57.662 56.287 -0.147 0.000 0.929 747 K CB -0.185 32.179 32.500 -0.227 0.000 0.713 747 K HN 0.234 nan 8.250 nan 0.000 0.439 748 R N -0.240 120.269 120.500 0.014 0.000 2.096 748 R HA -0.193 4.144 4.340 -0.004 0.000 0.235 748 R C 2.311 178.630 176.300 0.031 0.000 1.127 748 R CA 1.693 57.799 56.100 0.009 0.000 0.968 748 R CB -0.376 29.948 30.300 0.041 0.000 0.861 748 R HN 0.350 nan 8.270 nan 0.000 0.440 749 Y N 0.568 120.876 120.300 0.013 0.000 2.163 749 Y HA -0.198 4.350 4.550 -0.004 0.000 0.288 749 Y C 2.140 178.048 175.900 0.013 0.000 1.136 749 Y CA 1.580 59.693 58.100 0.021 0.000 1.147 749 Y CB -0.161 38.330 38.460 0.052 0.000 0.987 749 Y HN -0.047 nan 8.280 nan 0.000 0.509 750 M N 0.621 120.162 119.600 -0.098 0.000 2.159 750 M HA -0.186 4.291 4.480 -0.004 0.000 0.263 750 M C 1.952 178.130 176.300 -0.203 0.000 1.063 750 M CA 1.619 56.821 55.300 -0.163 0.000 1.110 750 M CB -1.182 31.445 32.600 0.044 0.000 1.374 750 M HN 0.425 nan 8.290 nan 0.000 0.411 751 E N 0.025 120.121 120.200 -0.173 0.000 2.028 751 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 751 E C 1.853 178.362 176.600 -0.151 0.000 0.988 751 E CA 0.997 57.310 56.400 -0.145 0.000 0.799 751 E CB -0.121 29.504 29.700 -0.125 0.000 0.755 751 E HN 0.471 nan 8.360 nan 0.000 0.447 752 N N 0.890 119.492 118.700 -0.164 0.000 2.166 752 N HA -0.144 4.594 4.740 -0.004 0.000 0.186 752 N C 1.788 177.171 175.510 -0.212 0.000 1.019 752 N CA 0.664 53.622 53.050 -0.153 0.000 0.856 752 N CB -0.191 38.233 38.487 -0.105 0.000 0.993 752 N HN 0.102 nan 8.380 nan 0.000 0.426 753 I N 0.420 120.768 120.570 -0.369 0.000 2.315 753 I HA -0.128 4.039 4.170 -0.004 0.000 0.248 753 I C 1.831 177.812 176.117 -0.227 0.000 1.117 753 I CA 0.714 61.794 61.300 -0.367 0.000 1.404 753 I CB -0.122 37.478 38.000 -0.667 0.000 1.071 753 I HN -0.147 nan 8.210 nan 0.000 0.419 754 V N 0.144 119.941 119.914 -0.196 0.000 2.427 754 V HA -0.259 3.858 4.120 -0.004 0.000 0.248 754 V C 2.462 178.493 176.094 -0.105 0.000 1.051 754 V CA 1.794 64.019 62.300 -0.124 0.000 1.048 754 V CB -0.669 31.098 31.823 -0.093 0.000 0.666 754 V HN 0.447 nan 8.190 nan 0.000 0.456 755 Q N 0.549 120.285 119.800 -0.107 0.000 2.119 755 Q HA -0.217 4.121 4.340 -0.004 0.000 0.201 755 Q C 2.152 178.095 176.000 -0.096 0.000 0.972 755 Q CA 2.194 57.946 55.803 -0.085 0.000 0.847 755 Q CB -0.365 28.328 28.738 -0.076 0.000 0.903 755 Q HN 0.760 nan 8.270 nan 0.000 0.433 756 E N -0.888 119.239 120.200 -0.122 0.000 2.077 756 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 756 E C 1.726 178.219 176.600 -0.177 0.000 0.989 756 E CA 1.166 57.480 56.400 -0.144 0.000 0.800 756 E CB -0.249 29.359 29.700 -0.153 0.000 0.746 756 E HN 0.384 nan 8.360 nan 0.000 0.452 757 A N 0.748 123.472 122.820 -0.160 0.000 1.933 757 A HA -0.206 4.111 4.320 -0.004 0.000 0.218 757 A C 2.057 179.581 177.584 -0.101 0.000 1.175 757 A CA 1.819 53.767 52.037 -0.148 0.000 0.628 757 A CB -0.360 18.577 19.000 -0.105 0.000 0.814 757 A HN 0.123 nan 8.150 nan 0.000 0.444 758 K N -0.515 119.837 120.400 -0.079 0.000 2.025 758 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 758 K C 2.436 179.008 176.600 -0.047 0.000 1.049 758 K CA 1.512 57.770 56.287 -0.048 0.000 0.933 758 K CB -0.230 32.245 32.500 -0.041 0.000 0.714 758 K HN 0.586 nan 8.250 nan 0.000 0.438 759 Q N 1.218 120.976 119.800 -0.069 0.000 1.967 759 Q HA -0.195 4.143 4.340 -0.004 0.000 0.202 759 Q C 1.732 177.692 176.000 -0.067 0.000 0.985 759 Q CA 1.871 57.637 55.803 -0.062 0.000 0.839 759 Q CB 0.030 28.724 28.738 -0.072 0.000 0.906 759 Q HN 0.221 nan 8.270 nan 0.000 0.423 760 K N -1.448 118.863 120.400 -0.148 0.000 2.167 760 K HA -0.006 4.312 4.320 -0.004 0.000 0.203 760 K C 1.261 177.821 176.600 -0.065 0.000 1.052 760 K CA 0.780 56.945 56.287 -0.203 0.000 0.956 760 K CB 0.151 32.293 32.500 -0.596 0.000 0.735 760 K HN 0.545 nan 8.250 nan 0.000 0.451 761 G N 0.491 109.254 108.800 -0.063 0.000 2.179 761 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.220 761 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.220 761 G C -0.189 174.853 174.900 0.237 0.000 0.990 761 G CA 0.336 45.523 45.100 0.146 0.000 0.646 761 G HN 0.373 nan 8.290 nan 0.000 0.517 762 Y N -1.970 118.315 120.300 -0.024 0.000 2.750 762 Y HA 0.747 5.295 4.550 -0.003 0.000 0.335 762 Y C -0.351 175.468 175.900 -0.136 0.000 1.252 762 Y CA -1.276 56.724 58.100 -0.167 0.000 1.064 762 Y CB 0.804 38.942 38.460 -0.536 0.000 1.321 762 Y HN 0.975 nan 8.280 nan 0.000 0.451 763 V N -0.920 118.974 119.914 -0.032 0.000 3.074 763 V HA 1.012 5.130 4.120 -0.004 0.000 0.314 763 V C -0.446 175.698 176.094 0.083 0.000 1.117 763 V CA -0.242 62.029 62.300 -0.047 0.000 1.014 763 V CB 1.284 33.084 31.823 -0.039 0.000 1.057 763 V HN 1.408 nan 8.190 nan 0.000 0.438 764 T N -1.063 113.538 114.554 0.078 0.000 2.887 764 T HA 0.821 5.169 4.350 -0.004 0.000 0.292 764 T C -0.074 174.662 174.700 0.061 0.000 1.087 764 T CA -0.018 62.142 62.100 0.099 0.000 1.009 764 T CB 1.722 70.699 68.868 0.181 0.000 1.203 764 T HN 1.497 nan 8.240 nan 0.000 0.518 765 T N -0.548 114.024 114.554 0.030 0.000 2.937 765 T HA 0.497 4.844 4.350 -0.004 0.000 0.283 765 T C 1.195 175.854 174.700 -0.068 0.000 1.012 765 T CA -0.962 61.132 62.100 -0.011 0.000 0.997 765 T CB 0.716 69.564 68.868 -0.033 0.000 1.136 765 T HN 0.324 nan 8.240 nan 0.000 0.551 766 L N 0.045 121.211 121.223 -0.096 0.000 2.034 766 L HA -0.002 4.336 4.340 -0.004 0.000 0.217 766 L C 1.962 178.630 176.870 -0.336 0.000 1.077 766 L CA 1.769 56.514 54.840 -0.157 0.000 0.769 766 L CB -1.254 40.715 42.059 -0.151 0.000 0.890 766 L HN 0.689 nan 8.230 nan 0.000 0.435 767 L N -0.901 120.143 121.223 -0.299 0.000 2.685 767 L HA 0.088 4.426 4.340 -0.004 0.000 0.233 767 L C 0.117 176.779 176.870 -0.348 0.000 1.173 767 L CA -0.089 54.530 54.840 -0.368 0.000 0.961 767 L CB -0.400 41.566 42.059 -0.155 0.000 1.217 767 L HN 0.440 nan 8.230 nan 0.000 0.478 768 H N -1.297 117.774 119.070 0.000 0.000 2.999 768 H HA -0.149 4.405 4.556 -0.004 0.000 0.262 768 H C 0.831 176.143 175.328 -0.027 0.000 1.240 768 H CA 0.365 56.413 56.048 -0.001 0.000 1.115 768 H CB -1.309 28.454 29.762 0.001 0.000 1.274 768 H HN 0.425 nan 8.280 nan 0.000 0.358 769 R N 1.508 122.021 120.500 0.022 0.000 2.582 769 R HA 0.394 4.732 4.340 -0.004 0.000 0.271 769 R C 0.787 177.061 176.300 -0.043 0.000 1.078 769 R CA -0.185 55.896 56.100 -0.032 0.000 1.127 769 R CB 0.827 31.096 30.300 -0.050 0.000 1.038 769 R HN 0.481 nan 8.270 nan 0.000 0.500 770 R N 1.782 122.210 120.500 -0.121 0.000 2.837 770 R HA 0.513 4.851 4.340 -0.004 0.000 0.271 770 R C -1.344 174.823 176.300 -0.221 0.000 0.993 770 R CA -1.091 54.910 56.100 -0.166 0.000 0.931 770 R CB 1.675 31.765 30.300 -0.350 0.000 1.206 770 R HN 0.550 nan 8.270 nan 0.000 0.474 771 R N 2.295 122.669 120.500 -0.210 0.000 2.512 771 R HA 0.248 4.586 4.340 -0.004 0.000 0.291 771 R C -1.552 174.649 176.300 -0.165 0.000 1.097 771 R CA -0.651 55.354 56.100 -0.159 0.000 0.940 771 R CB 1.173 31.430 30.300 -0.073 0.000 1.198 771 R HN 0.670 nan 8.270 nan 0.000 0.429 772 Y N 3.977 124.305 120.300 0.047 0.000 2.346 772 Y HA 0.213 4.761 4.550 -0.003 0.000 0.330 772 Y C 0.497 176.415 175.900 0.030 0.000 1.178 772 Y CA -0.019 58.130 58.100 0.081 0.000 1.331 772 Y CB 0.968 39.451 38.460 0.038 0.000 1.253 772 Y HN 0.403 nan 8.280 nan 0.000 0.529 773 L N 6.406 127.727 121.223 0.163 0.000 2.556 773 L HA 0.249 4.587 4.340 -0.004 0.000 0.243 773 L C -1.698 175.205 176.870 0.055 0.000 1.331 773 L CA -1.455 53.419 54.840 0.056 0.000 0.927 773 L CB 1.073 43.129 42.059 -0.005 0.000 1.219 773 L HN 0.512 nan 8.230 nan 0.000 0.490 774 P HA -0.171 nan 4.420 nan 0.000 0.218 774 P C 0.523 177.832 177.300 0.016 0.000 1.148 774 P CA 1.216 64.341 63.100 0.042 0.000 0.822 774 P CB 0.388 32.107 31.700 0.032 0.000 0.784 775 D N -0.607 119.792 120.400 -0.001 0.000 2.371 775 D HA -0.046 4.592 4.640 -0.004 0.000 0.221 775 D C 1.749 178.041 176.300 -0.012 0.000 0.986 775 D CA 0.252 54.247 54.000 -0.008 0.000 0.899 775 D CB -0.741 40.047 40.800 -0.022 0.000 0.902 775 D HN 0.194 nan 8.370 nan 0.000 0.530 776 I N 0.788 121.349 120.570 -0.015 0.000 2.850 776 I HA -0.185 3.983 4.170 -0.004 0.000 0.266 776 I C 1.607 177.718 176.117 -0.011 0.000 1.257 776 I CA 1.145 62.433 61.300 -0.020 0.000 1.465 776 I CB 0.045 38.031 38.000 -0.024 0.000 1.091 776 I HN -0.031 nan 8.210 nan 0.000 0.467 777 T N -3.458 111.096 114.554 -0.000 0.000 3.129 777 T HA 0.210 4.557 4.350 -0.004 0.000 0.267 777 T C 0.808 175.515 174.700 0.013 0.000 1.018 777 T CA -0.050 62.054 62.100 0.006 0.000 0.903 777 T CB -0.336 68.538 68.868 0.010 0.000 1.067 777 T HN 0.172 nan 8.240 nan 0.000 0.549 778 S N 0.896 116.602 115.700 0.011 0.000 2.560 778 S HA 0.272 4.739 4.470 -0.004 0.000 0.284 778 S C 0.961 175.580 174.600 0.031 0.000 1.327 778 S CA -0.535 57.677 58.200 0.020 0.000 1.055 778 S CB 0.618 63.829 63.200 0.018 0.000 0.868 778 S HN 0.388 nan 8.310 nan 0.000 0.506 779 R N 2.388 122.912 120.500 0.040 0.000 2.356 779 R HA 0.265 4.602 4.340 -0.004 0.000 0.234 779 R C 0.289 176.636 176.300 0.077 0.000 0.929 779 R CA -0.004 56.130 56.100 0.055 0.000 1.084 779 R CB -0.150 30.178 30.300 0.046 0.000 1.105 779 R HN 0.557 nan 8.270 nan 0.000 0.515 780 N N 0.266 119.010 118.700 0.073 0.000 2.425 780 N HA -0.035 4.703 4.740 -0.004 0.000 0.268 780 N C 0.254 175.833 175.510 0.115 0.000 0.991 780 N CA -0.109 53.000 53.050 0.099 0.000 0.931 780 N CB 0.605 39.136 38.487 0.073 0.000 1.130 780 N HN -0.023 nan 8.380 nan 0.000 0.493 781 F N 5.455 125.432 119.950 0.045 0.000 2.095 781 F HA -0.201 4.324 4.527 -0.004 0.000 0.298 781 F C 1.685 177.526 175.800 0.068 0.000 1.104 781 F CA 1.661 59.694 58.000 0.055 0.000 1.232 781 F CB -0.032 39.000 39.000 0.053 0.000 0.987 781 F HN 0.532 nan 8.300 nan 0.000 0.475 782 N N 0.344 119.091 118.700 0.078 0.000 2.120 782 N HA -0.153 4.585 4.740 -0.004 0.000 0.188 782 N C 2.049 177.547 175.510 -0.020 0.000 1.024 782 N CA 1.707 54.756 53.050 -0.000 0.000 0.852 782 N CB -0.755 37.787 38.487 0.093 0.000 1.003 782 N HN 0.268 nan 8.380 nan 0.000 0.424 783 V N 1.165 121.094 119.914 0.024 0.000 2.358 783 V HA -0.136 3.981 4.120 -0.004 0.000 0.246 783 V C 2.531 178.637 176.094 0.021 0.000 1.047 783 V CA 1.357 63.693 62.300 0.060 0.000 1.035 783 V CB -0.381 31.475 31.823 0.054 0.000 0.658 783 V HN 0.265 nan 8.190 nan 0.000 0.452 784 R N 0.023 120.493 120.500 -0.050 0.000 2.075 784 R HA -0.134 4.203 4.340 -0.004 0.000 0.232 784 R C 2.514 178.746 176.300 -0.114 0.000 1.126 784 R CA 1.754 57.810 56.100 -0.074 0.000 0.963 784 R CB -0.285 29.967 30.300 -0.080 0.000 0.858 784 R HN 0.495 nan 8.270 nan 0.000 0.435 785 S N 0.601 116.143 115.700 -0.263 0.000 2.370 785 S HA -0.165 4.303 4.470 -0.004 0.000 0.226 785 S C 1.479 176.091 174.600 0.020 0.000 1.033 785 S CA 1.219 59.265 58.200 -0.258 0.000 1.011 785 S CB -0.434 62.444 63.200 -0.535 0.000 0.852 785 S HN 0.331 nan 8.310 nan 0.000 0.457 786 F N 2.619 122.495 119.950 -0.123 0.000 2.134 786 F HA -0.019 4.505 4.527 -0.003 0.000 0.299 786 F C 2.453 178.230 175.800 -0.039 0.000 1.097 786 F CA 0.686 58.652 58.000 -0.057 0.000 1.264 786 F CB -1.267 37.710 39.000 -0.039 0.000 1.001 786 F HN 0.191 nan 8.300 nan 0.000 0.479 787 A N -0.118 122.700 122.820 -0.004 0.000 1.972 787 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 787 A C 2.145 179.701 177.584 -0.046 0.000 1.169 787 A CA 1.633 53.606 52.037 -0.108 0.000 0.635 787 A CB -0.769 18.183 19.000 -0.079 0.000 0.810 787 A HN 0.521 nan 8.150 nan 0.000 0.446 788 E N -0.611 119.583 120.200 -0.010 0.000 2.106 788 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 788 E C 2.296 178.915 176.600 0.033 0.000 0.984 788 E CA 0.856 57.252 56.400 -0.006 0.000 0.806 788 E CB -0.130 29.562 29.700 -0.014 0.000 0.750 788 E HN 0.526 nan 8.360 nan 0.000 0.458 789 R N 0.108 120.664 120.500 0.093 0.000 2.092 789 R HA -0.051 4.286 4.340 -0.004 0.000 0.231 789 R C 2.327 178.693 176.300 0.109 0.000 1.119 789 R CA 1.212 57.398 56.100 0.142 0.000 0.970 789 R CB -0.104 30.340 30.300 0.239 0.000 0.864 789 R HN 0.204 nan 8.270 nan 0.000 0.440 790 M N -0.395 119.232 119.600 0.043 0.000 2.175 790 M HA -0.112 4.366 4.480 -0.004 0.000 0.264 790 M C 2.457 178.755 176.300 -0.004 0.000 1.063 790 M CA 1.630 56.918 55.300 -0.021 0.000 1.119 790 M CB -0.214 32.293 32.600 -0.154 0.000 1.377 790 M HN 0.221 nan 8.290 nan 0.000 0.415 791 A N 0.279 123.089 122.820 -0.017 0.000 1.933 791 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 791 A C 2.103 179.686 177.584 -0.001 0.000 1.175 791 A CA 1.587 53.607 52.037 -0.029 0.000 0.628 791 A CB -0.550 18.414 19.000 -0.061 0.000 0.814 791 A HN 0.468 nan 8.150 nan 0.000 0.444 792 M N -0.881 118.738 119.600 0.031 0.000 2.156 792 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 792 M C 2.224 178.630 176.300 0.177 0.000 1.067 792 M CA 1.552 56.911 55.300 0.098 0.000 1.131 792 M CB -0.404 32.265 32.600 0.115 0.000 1.368 792 M HN 0.632 nan 8.290 nan 0.000 0.416 793 N N -0.268 118.514 118.700 0.136 0.000 2.251 793 N HA -0.102 4.636 4.740 -0.004 0.000 0.181 793 N C 1.391 176.958 175.510 0.096 0.000 1.019 793 N CA 1.477 54.608 53.050 0.135 0.000 0.862 793 N CB 0.115 38.689 38.487 0.144 0.000 0.992 793 N HN 0.188 nan 8.380 nan 0.000 0.429 794 T N 1.762 116.355 114.554 0.065 0.000 2.665 794 T HA -0.063 4.285 4.350 -0.004 0.000 0.268 794 T C -1.027 173.700 174.700 0.045 0.000 1.035 794 T CA 1.393 63.516 62.100 0.038 0.000 1.151 794 T CB -1.064 67.810 68.868 0.009 0.000 0.862 794 T HN 0.402 nan 8.240 nan 0.000 0.438 795 P HA 0.058 nan 4.420 nan 0.000 0.220 795 P C 1.238 178.566 177.300 0.047 0.000 1.148 795 P CA 0.822 63.971 63.100 0.082 0.000 0.803 795 P CB -0.129 31.673 31.700 0.170 0.000 0.782 796 I N -1.025 119.577 120.570 0.054 0.000 2.206 796 I HA -0.186 3.981 4.170 -0.004 0.000 0.239 796 I C 2.718 178.827 176.117 -0.014 0.000 1.078 796 I CA 1.233 62.535 61.300 0.005 0.000 1.367 796 I CB -0.648 37.363 38.000 0.019 0.000 1.078 796 I HN -0.090 nan 8.210 nan 0.000 0.413 797 Q N 0.970 120.777 119.800 0.011 0.000 2.084 797 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 797 Q C 2.177 178.173 176.000 -0.008 0.000 0.978 797 Q CA 1.929 57.732 55.803 0.001 0.000 0.844 797 Q CB -0.260 28.488 28.738 0.016 0.000 0.898 797 Q HN 0.580 nan 8.270 nan 0.000 0.426 798 G N -0.532 108.267 108.800 -0.002 0.000 2.408 798 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.217 798 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.217 798 G C 1.459 176.343 174.900 -0.028 0.000 1.150 798 G CA 0.815 45.911 45.100 -0.007 0.000 0.776 798 G HN 0.309 nan 8.290 nan 0.000 0.542 799 S N 0.769 116.443 115.700 -0.044 0.000 2.387 799 S HA 0.085 4.553 4.470 -0.004 0.000 0.226 799 S C 2.733 177.267 174.600 -0.110 0.000 1.026 799 S CA 0.969 59.121 58.200 -0.080 0.000 0.972 799 S CB -0.213 62.934 63.200 -0.087 0.000 0.814 799 S HN 0.545 nan 8.310 nan 0.000 0.477 800 A N 1.302 124.058 122.820 -0.107 0.000 1.969 800 A HA 0.186 4.503 4.320 -0.004 0.000 0.218 800 A C 2.256 179.785 177.584 -0.090 0.000 1.169 800 A CA 1.516 53.465 52.037 -0.145 0.000 0.635 800 A CB -0.782 18.143 19.000 -0.125 0.000 0.810 800 A HN 0.494 nan 8.150 nan 0.000 0.445 801 A N 0.089 122.888 122.820 -0.034 0.000 1.897 801 A HA -0.119 4.199 4.320 -0.004 0.000 0.215 801 A C 1.767 179.348 177.584 -0.006 0.000 1.181 801 A CA 1.700 53.744 52.037 0.012 0.000 0.620 801 A CB -0.505 18.519 19.000 0.040 0.000 0.821 801 A HN 0.415 nan 8.150 nan 0.000 0.443 802 D N 0.271 120.652 120.400 -0.033 0.000 2.104 802 D HA -0.150 4.488 4.640 -0.004 0.000 0.194 802 D C 1.842 178.109 176.300 -0.055 0.000 0.994 802 D CA 1.321 55.295 54.000 -0.044 0.000 0.830 802 D CB -0.366 40.390 40.800 -0.073 0.000 0.959 802 D HN 0.524 nan 8.370 nan 0.000 0.452 803 I N 0.583 121.097 120.570 -0.094 0.000 2.179 803 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 803 I C 2.545 178.649 176.117 -0.023 0.000 1.088 803 I CA 0.725 61.959 61.300 -0.110 0.000 1.357 803 I CB -0.117 37.737 38.000 -0.243 0.000 1.051 803 I HN -0.036 nan 8.210 nan 0.000 0.409 804 I N 0.655 121.233 120.570 0.013 0.000 2.493 804 I HA -0.263 3.905 4.170 -0.004 0.000 0.254 804 I C 2.386 178.545 176.117 0.070 0.000 1.160 804 I CA 1.410 62.799 61.300 0.148 0.000 1.445 804 I CB -0.091 38.034 38.000 0.208 0.000 1.086 804 I HN 0.149 nan 8.210 nan 0.000 0.433 805 K N 0.574 120.990 120.400 0.026 0.000 2.057 805 K HA -0.231 4.087 4.320 -0.004 0.000 0.206 805 K C 2.148 178.747 176.600 -0.001 0.000 1.050 805 K CA 1.434 57.723 56.287 0.003 0.000 0.935 805 K CB -0.122 32.379 32.500 0.001 0.000 0.715 805 K HN 0.206 nan 8.250 nan 0.000 0.439 806 K N 0.920 121.320 120.400 -0.001 0.000 2.097 806 K HA -0.099 4.219 4.320 -0.004 0.000 0.205 806 K C 2.033 178.636 176.600 0.005 0.000 1.050 806 K CA 1.131 57.415 56.287 -0.005 0.000 0.938 806 K CB -0.057 32.434 32.500 -0.015 0.000 0.718 806 K HN 0.115 nan 8.250 nan 0.000 0.442 807 A N 1.042 123.880 122.820 0.031 0.000 1.933 807 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 807 A C 2.091 179.679 177.584 0.007 0.000 1.175 807 A CA 1.721 53.782 52.037 0.041 0.000 0.628 807 A CB -0.463 18.605 19.000 0.114 0.000 0.814 807 A HN 0.361 nan 8.150 nan 0.000 0.444 808 M N -0.890 118.711 119.600 0.000 0.000 2.132 808 M HA -0.075 4.403 4.480 -0.004 0.000 0.263 808 M C 2.054 178.338 176.300 -0.027 0.000 1.065 808 M CA 1.482 56.769 55.300 -0.023 0.000 1.122 808 M CB -0.467 32.109 32.600 -0.039 0.000 1.365 808 M HN 0.395 nan 8.290 nan 0.000 0.411 809 I N 0.202 120.758 120.570 -0.023 0.000 2.179 809 I HA -0.304 3.863 4.170 -0.004 0.000 0.242 809 I C 1.894 177.996 176.117 -0.025 0.000 1.088 809 I CA 1.228 62.513 61.300 -0.025 0.000 1.357 809 I CB -0.538 37.449 38.000 -0.021 0.000 1.051 809 I HN 0.236 nan 8.210 nan 0.000 0.409 810 D N 0.634 121.021 120.400 -0.022 0.000 2.123 810 D HA -0.191 4.446 4.640 -0.004 0.000 0.196 810 D C 2.005 178.284 176.300 -0.035 0.000 0.992 810 D CA 1.168 55.153 54.000 -0.025 0.000 0.833 810 D CB -0.426 40.363 40.800 -0.019 0.000 0.954 810 D HN 0.164 nan 8.370 nan 0.000 0.455 811 L N 1.175 122.375 121.223 -0.038 0.000 2.042 811 L HA -0.123 4.214 4.340 -0.004 0.000 0.210 811 L C 1.552 178.389 176.870 -0.055 0.000 1.076 811 L CA 1.749 56.556 54.840 -0.055 0.000 0.749 811 L CB -0.670 41.355 42.059 -0.058 0.000 0.893 811 L HN 0.008 nan 8.230 nan 0.000 0.432 812 N N -0.863 117.813 118.700 -0.041 0.000 2.244 812 N HA -0.148 4.590 4.740 -0.004 0.000 0.183 812 N C 1.737 177.225 175.510 -0.036 0.000 1.016 812 N CA 0.933 53.963 53.050 -0.034 0.000 0.866 812 N CB -0.042 38.430 38.487 -0.025 0.000 0.980 812 N HN 0.535 nan 8.380 nan 0.000 0.430 813 A N 1.782 124.580 122.820 -0.036 0.000 1.898 813 A HA -0.080 4.237 4.320 -0.004 0.000 0.216 813 A C 2.146 179.705 177.584 -0.043 0.000 1.181 813 A CA 0.925 52.941 52.037 -0.036 0.000 0.620 813 A CB -0.169 18.812 19.000 -0.032 0.000 0.819 813 A HN 0.183 nan 8.150 nan 0.000 0.442 814 R N -0.452 120.017 120.500 -0.051 0.000 2.092 814 R HA 0.028 4.366 4.340 -0.004 0.000 0.231 814 R C 2.014 178.270 176.300 -0.073 0.000 1.119 814 R CA 1.031 57.093 56.100 -0.062 0.000 0.970 814 R CB -0.701 29.556 30.300 -0.072 0.000 0.864 814 R HN 0.546 nan 8.270 nan 0.000 0.440 815 L N 0.645 121.823 121.223 -0.075 0.000 2.093 815 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 815 L C 2.657 179.491 176.870 -0.061 0.000 1.085 815 L CA 1.266 56.057 54.840 -0.083 0.000 0.755 815 L CB -0.337 41.676 42.059 -0.077 0.000 0.904 815 L HN 0.139 nan 8.230 nan 0.000 0.435 816 K N 0.427 120.800 120.400 -0.045 0.000 2.062 816 K HA -0.163 4.155 4.320 -0.004 0.000 0.205 816 K C 1.925 178.502 176.600 -0.038 0.000 1.051 816 K CA 1.151 57.417 56.287 -0.035 0.000 0.941 816 K CB 0.114 32.597 32.500 -0.028 0.000 0.719 816 K HN 0.265 nan 8.250 nan 0.000 0.440 817 E N 0.277 120.451 120.200 -0.043 0.000 2.118 817 E HA -0.167 4.180 4.350 -0.004 0.000 0.195 817 E C 1.468 178.039 176.600 -0.047 0.000 0.992 817 E CA 1.039 57.414 56.400 -0.042 0.000 0.804 817 E CB 0.146 29.820 29.700 -0.043 0.000 0.741 817 E HN 0.283 nan 8.360 nan 0.000 0.458 818 E N 0.262 120.426 120.200 -0.059 0.000 2.489 818 E HA 0.011 4.359 4.350 -0.004 0.000 0.193 818 E C -0.004 176.556 176.600 -0.066 0.000 1.057 818 E CA 0.067 56.426 56.400 -0.068 0.000 0.866 818 E CB 0.245 29.891 29.700 -0.089 0.000 0.916 818 E HN 0.044 nan 8.360 nan 0.000 0.500 819 R N 0.062 120.529 120.500 -0.055 0.000 3.416 819 R HA -0.168 4.170 4.340 -0.004 0.000 0.263 819 R C -0.377 175.886 176.300 -0.062 0.000 1.053 819 R CA 0.251 56.324 56.100 -0.046 0.000 0.705 819 R CB -2.506 27.772 30.300 -0.037 0.000 1.124 819 R HN 0.162 nan 8.270 nan 0.000 0.444 820 L N 0.017 121.189 121.223 -0.085 0.000 2.395 820 L HA 0.113 4.450 4.340 -0.004 0.000 0.269 820 L C 1.794 178.599 176.870 -0.108 0.000 1.133 820 L CA -0.109 54.655 54.840 -0.126 0.000 0.812 820 L CB 0.856 42.813 42.059 -0.170 0.000 1.125 820 L HN 0.297 nan 8.230 nan 0.000 0.452 821 Q N 1.605 121.311 119.800 -0.156 0.000 2.432 821 Q HA 0.111 4.448 4.340 -0.004 0.000 0.205 821 Q C 0.498 176.376 176.000 -0.204 0.000 0.945 821 Q CA -0.023 55.718 55.803 -0.104 0.000 0.924 821 Q CB 0.325 28.992 28.738 -0.118 0.000 1.016 821 Q HN 0.763 nan 8.270 nan 0.000 0.503 822 A N 2.232 124.848 122.820 -0.339 0.000 2.498 822 A HA 0.094 4.412 4.320 -0.004 0.000 0.239 822 A C -0.197 177.280 177.584 -0.180 0.000 1.068 822 A CA 0.192 51.995 52.037 -0.390 0.000 0.766 822 A CB -0.112 18.663 19.000 -0.376 0.000 1.003 822 A HN 0.413 nan 8.150 nan 0.000 0.497 823 H N 0.232 119.294 119.070 -0.014 0.000 3.012 823 H HA 0.521 5.075 4.556 -0.004 0.000 0.367 823 H C -1.365 173.969 175.328 0.010 0.000 1.211 823 H CA -1.183 54.871 56.048 0.010 0.000 1.139 823 H CB 0.662 30.461 29.762 0.062 0.000 1.838 823 H HN 0.493 nan 8.280 nan 0.000 0.550 824 L N 1.968 123.311 121.223 0.199 0.000 2.485 824 L HA -0.013 4.325 4.340 -0.004 0.000 0.275 824 L C 0.895 177.858 176.870 0.156 0.000 1.207 824 L CA -0.022 54.886 54.840 0.113 0.000 0.855 824 L CB 0.555 42.634 42.059 0.032 0.000 1.114 824 L HN 0.598 nan 8.230 nan 0.000 0.485 825 L N 3.237 124.517 121.223 0.095 0.000 2.641 825 L HA 0.348 4.685 4.340 -0.004 0.000 0.207 825 L C -0.079 176.828 176.870 0.061 0.000 1.049 825 L CA 0.186 55.071 54.840 0.074 0.000 0.866 825 L CB 0.490 42.563 42.059 0.024 0.000 1.264 825 L HN 0.427 nan 8.230 nan 0.000 0.483 826 L N -0.915 120.307 121.223 -0.003 0.000 2.479 826 L HA 0.480 4.818 4.340 -0.004 0.000 0.255 826 L C -1.134 175.707 176.870 -0.047 0.000 1.026 826 L CA -0.562 54.304 54.840 0.044 0.000 0.842 826 L CB 2.256 44.303 42.059 -0.021 0.000 1.444 826 L HN -0.112 nan 8.230 nan 0.000 0.409 827 Q N 1.172 120.925 119.800 -0.078 0.000 2.304 827 Q HA 0.494 4.831 4.340 -0.004 0.000 0.270 827 Q C -1.899 174.064 176.000 -0.062 0.000 1.035 827 Q CA -0.403 55.333 55.803 -0.112 0.000 0.781 827 Q CB 2.779 31.369 28.738 -0.246 0.000 1.261 827 Q HN 0.519 nan 8.270 nan 0.000 0.444 828 V N 6.357 126.240 119.914 -0.052 0.000 2.361 828 V HA 0.224 4.341 4.120 -0.004 0.000 0.252 828 V C 0.259 176.263 176.094 -0.150 0.000 0.986 828 V CA -0.322 61.873 62.300 -0.174 0.000 1.033 828 V CB -0.159 31.682 31.823 0.030 0.000 1.282 828 V HN 0.935 nan 8.190 nan 0.000 0.514 829 H N 1.745 120.884 119.070 0.114 0.000 5.008 829 H HA -0.224 4.329 4.556 -0.004 0.000 0.066 829 H C 1.254 176.648 175.328 0.110 0.000 0.566 829 H CA 2.280 58.387 56.048 0.099 0.000 1.018 829 H CB -0.889 28.930 29.762 0.096 0.000 0.468 829 H HN 0.829 nan 8.280 nan 0.000 0.767 830 D N 1.515 122.065 120.400 0.250 0.000 2.540 830 D HA 0.153 4.791 4.640 -0.004 0.000 0.229 830 D C 0.414 176.861 176.300 0.246 0.000 1.250 830 D CA 0.469 54.636 54.000 0.277 0.000 0.817 830 D CB 0.547 41.487 40.800 0.234 0.000 1.060 830 D HN 0.745 nan 8.370 nan 0.000 0.508 831 E N 0.195 120.487 120.200 0.152 0.000 2.383 831 E HA 0.570 4.917 4.350 -0.004 0.000 0.275 831 E C -1.310 175.325 176.600 0.057 0.000 0.918 831 E CA -1.061 55.393 56.400 0.089 0.000 0.764 831 E CB 2.002 31.770 29.700 0.114 0.000 1.252 831 E HN -0.040 nan 8.360 nan 0.000 0.449 832 L N 2.453 123.699 121.223 0.038 0.000 2.362 832 L HA 0.551 4.889 4.340 -0.004 0.000 0.275 832 L C -0.835 176.074 176.870 0.065 0.000 0.998 832 L CA -1.011 53.846 54.840 0.029 0.000 0.820 832 L CB 1.553 43.618 42.059 0.010 0.000 1.270 832 L HN 0.555 nan 8.230 nan 0.000 0.415 833 I N 4.408 124.992 120.570 0.022 0.000 2.406 833 I HA 0.463 4.630 4.170 -0.004 0.000 0.290 833 I C -0.223 175.904 176.117 0.015 0.000 0.999 833 I CA -0.142 61.160 61.300 0.003 0.000 1.124 833 I CB 1.521 39.408 38.000 -0.189 0.000 1.289 833 I HN 0.336 nan 8.210 nan 0.000 0.441 834 L N 4.824 126.100 121.223 0.090 0.000 2.257 834 L HA 0.778 5.116 4.340 -0.004 0.000 0.257 834 L C -0.632 176.277 176.870 0.066 0.000 1.033 834 L CA -0.894 53.984 54.840 0.063 0.000 0.835 834 L CB 1.774 43.829 42.059 -0.006 0.000 1.398 834 L HN 0.585 nan 8.230 nan 0.000 0.429 835 E N 0.272 120.478 120.200 0.009 0.000 2.317 835 E HA 0.875 5.223 4.350 -0.004 0.000 0.270 835 E C -1.436 175.056 176.600 -0.181 0.000 0.885 835 E CA -0.948 55.483 56.400 0.051 0.000 0.760 835 E CB 2.770 32.602 29.700 0.220 0.000 1.227 835 E HN 0.816 nan 8.360 nan 0.000 0.434 836 A N 2.152 124.783 122.820 -0.314 0.000 2.586 836 A HA 0.592 4.910 4.320 -0.004 0.000 0.291 836 A C -2.969 173.917 177.584 -1.162 0.000 1.062 836 A CA -1.454 50.003 52.037 -0.966 0.000 0.666 836 A CB 1.113 19.722 19.000 -0.652 0.000 1.281 836 A HN 0.498 nan 8.150 nan 0.000 0.421 837 P HA 0.056 nan 4.420 nan 0.000 0.266 837 P C 0.589 177.590 177.300 -0.498 0.000 1.193 837 P CA 0.119 62.577 63.100 -1.070 0.000 0.770 837 P CB 0.537 31.800 31.700 -0.729 0.000 0.836 838 K N 2.303 122.551 120.400 -0.254 0.000 2.211 838 K HA -0.207 4.110 4.320 -0.004 0.000 0.204 838 K C 0.795 177.293 176.600 -0.171 0.000 1.047 838 K CA 1.777 57.980 56.287 -0.141 0.000 0.935 838 K CB -0.434 32.052 32.500 -0.023 0.000 0.728 838 K HN 0.266 nan 8.250 nan 0.000 0.452 839 E N 1.182 121.275 120.200 -0.178 0.000 2.472 839 E HA -0.085 4.262 4.350 -0.004 0.000 0.200 839 E C 0.944 177.424 176.600 -0.200 0.000 1.046 839 E CA 0.873 57.180 56.400 -0.155 0.000 0.871 839 E CB 0.169 29.794 29.700 -0.125 0.000 0.806 839 E HN 0.508 nan 8.360 nan 0.000 0.533 840 E N -0.727 119.304 120.200 -0.281 0.000 2.476 840 E HA 0.069 4.417 4.350 -0.004 0.000 0.199 840 E C 1.267 177.662 176.600 -0.340 0.000 1.021 840 E CA -0.181 56.035 56.400 -0.306 0.000 0.907 840 E CB 0.240 29.715 29.700 -0.375 0.000 0.974 840 E HN 0.174 nan 8.360 nan 0.000 0.489 841 M N 0.750 120.138 119.600 -0.354 0.000 2.082 841 M HA -0.204 4.274 4.480 -0.004 0.000 0.258 841 M C 1.826 177.934 176.300 -0.320 0.000 1.069 841 M CA 1.717 56.750 55.300 -0.444 0.000 1.102 841 M CB -0.837 31.356 32.600 -0.679 0.000 1.336 841 M HN 0.149 nan 8.290 nan 0.000 0.404 842 E N -0.560 119.514 120.200 -0.209 0.000 2.085 842 E HA -0.183 4.165 4.350 -0.004 0.000 0.194 842 E C 2.237 178.745 176.600 -0.153 0.000 0.994 842 E CA 0.879 57.208 56.400 -0.119 0.000 0.801 842 E CB -0.094 29.565 29.700 -0.069 0.000 0.743 842 E HN 0.456 nan 8.360 nan 0.000 0.453 843 R N 0.156 120.540 120.500 -0.193 0.000 2.092 843 R HA -0.108 4.230 4.340 -0.004 0.000 0.231 843 R C 2.271 178.404 176.300 -0.277 0.000 1.119 843 R CA 0.693 56.672 56.100 -0.201 0.000 0.970 843 R CB -0.264 29.918 30.300 -0.198 0.000 0.864 843 R HN 0.133 nan 8.270 nan 0.000 0.440 844 L N 0.355 121.341 121.223 -0.394 0.000 2.093 844 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 844 L C 2.375 178.903 176.870 -0.571 0.000 1.085 844 L CA 1.239 55.706 54.840 -0.621 0.000 0.755 844 L CB -0.885 40.569 42.059 -1.009 0.000 0.904 844 L HN 0.205 nan 8.230 nan 0.000 0.435 845 C N -1.014 118.086 119.300 -0.332 0.000 2.410 845 C HA -0.159 4.299 4.460 -0.004 0.000 0.281 845 C C 2.897 177.638 174.990 -0.415 0.000 1.318 845 C CA 0.701 59.512 59.018 -0.345 0.000 1.776 845 C CB -0.834 26.889 27.740 -0.029 0.000 1.942 845 C HN 0.455 nan 8.230 nan 0.000 0.508 846 R N -0.705 119.643 120.500 -0.253 0.000 2.105 846 R HA 0.088 4.426 4.340 -0.004 0.000 0.214 846 R C 2.094 178.283 176.300 -0.184 0.000 1.091 846 R CA 0.561 56.555 56.100 -0.178 0.000 1.007 846 R CB -0.394 29.836 30.300 -0.118 0.000 0.912 846 R HN 0.392 nan 8.270 nan 0.000 0.450 847 L N 0.738 121.831 121.223 -0.217 0.000 2.027 847 L HA -0.115 4.223 4.340 -0.004 0.000 0.206 847 L C 1.992 178.748 176.870 -0.190 0.000 1.074 847 L CA 1.447 56.171 54.840 -0.194 0.000 0.745 847 L CB -0.210 41.722 42.059 -0.211 0.000 0.898 847 L HN -0.103 nan 8.230 nan 0.000 0.433 848 V N 0.465 120.228 119.914 -0.252 0.000 2.255 848 V HA -0.186 3.931 4.120 -0.004 0.000 0.247 848 V C -0.110 175.916 176.094 -0.114 0.000 1.051 848 V CA 2.302 64.495 62.300 -0.179 0.000 1.018 848 V CB -2.062 29.654 31.823 -0.178 0.000 0.641 848 V HN 0.384 nan 8.190 nan 0.000 0.445 849 P HA -0.153 nan 4.420 nan 0.000 0.216 849 P C 1.624 178.886 177.300 -0.063 0.000 1.153 849 P CA 1.499 64.553 63.100 -0.078 0.000 0.848 849 P CB 0.083 31.752 31.700 -0.053 0.000 0.787 850 E N -0.011 120.146 120.200 -0.071 0.000 2.038 850 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 850 E C 1.859 178.436 176.600 -0.038 0.000 1.000 850 E CA 1.404 57.776 56.400 -0.047 0.000 0.803 850 E CB -1.269 28.396 29.700 -0.058 0.000 0.750 850 E HN -0.104 nan 8.360 nan 0.000 0.448 851 V N 0.628 120.508 119.914 -0.056 0.000 2.287 851 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 851 V C 2.510 178.596 176.094 -0.013 0.000 1.053 851 V CA 2.273 64.549 62.300 -0.041 0.000 1.027 851 V CB -0.533 31.255 31.823 -0.059 0.000 0.646 851 V HN 0.367 nan 8.190 nan 0.000 0.447 852 M N -0.691 118.889 119.600 -0.034 0.000 2.117 852 M HA -0.198 4.280 4.480 -0.004 0.000 0.262 852 M C 2.213 178.595 176.300 0.136 0.000 1.065 852 M CA 1.880 57.176 55.300 -0.006 0.000 1.114 852 M CB -0.516 31.921 32.600 -0.271 0.000 1.361 852 M HN 0.341 nan 8.290 nan 0.000 0.408 853 E N -0.135 120.108 120.200 0.072 0.000 2.153 853 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 853 E C 1.760 178.402 176.600 0.070 0.000 0.988 853 E CA 0.790 57.256 56.400 0.110 0.000 0.811 853 E CB 0.059 29.791 29.700 0.054 0.000 0.746 853 E HN 0.448 nan 8.360 nan 0.000 0.466 854 Q N -0.681 119.141 119.800 0.037 0.000 2.360 854 Q HA 0.185 4.523 4.340 -0.004 0.000 0.202 854 Q C 1.658 177.663 176.000 0.008 0.000 0.915 854 Q CA 0.316 56.127 55.803 0.013 0.000 0.943 854 Q CB 0.707 29.444 28.738 -0.000 0.000 1.064 854 Q HN 0.202 nan 8.270 nan 0.000 0.511 855 A N 0.283 123.120 122.820 0.028 0.000 1.908 855 A HA -0.030 4.288 4.320 -0.004 0.000 0.218 855 A C 1.119 178.691 177.584 -0.020 0.000 1.181 855 A CA 1.169 53.215 52.037 0.014 0.000 0.627 855 A CB 0.247 19.277 19.000 0.051 0.000 0.818 855 A HN 0.159 nan 8.150 nan 0.000 0.445 856 V N -1.730 118.159 119.914 -0.040 0.000 3.007 856 V HA 0.413 4.531 4.120 -0.004 0.000 0.311 856 V C -0.636 175.409 176.094 -0.082 0.000 1.120 856 V CA -0.629 61.624 62.300 -0.079 0.000 0.980 856 V CB 2.183 33.927 31.823 -0.131 0.000 1.033 856 V HN 0.137 nan 8.190 nan 0.000 0.429 857 T N 5.169 119.675 114.554 -0.080 0.000 2.770 857 T HA 0.656 5.004 4.350 -0.004 0.000 0.297 857 T C -0.305 174.339 174.700 -0.094 0.000 0.997 857 T CA -0.061 62.002 62.100 -0.061 0.000 0.949 857 T CB 0.195 69.049 68.868 -0.023 0.000 0.941 857 T HN 0.326 nan 8.240 nan 0.000 0.457 858 L N 2.392 123.546 121.223 -0.114 0.000 2.347 858 L HA 0.570 4.907 4.340 -0.004 0.000 0.268 858 L C 1.746 178.687 176.870 0.119 0.000 1.019 858 L CA -1.167 53.596 54.840 -0.129 0.000 0.806 858 L CB 1.034 42.909 42.059 -0.305 0.000 1.339 858 L HN 0.478 nan 8.230 nan 0.000 0.463 859 R N -0.297 120.423 120.500 0.367 0.000 2.235 859 R HA 0.020 4.358 4.340 -0.004 0.000 0.213 859 R C -0.063 176.301 176.300 0.108 0.000 1.059 859 R CA 0.409 56.617 56.100 0.180 0.000 0.997 859 R CB -0.007 30.358 30.300 0.109 0.000 0.884 859 R HN 0.516 nan 8.270 nan 0.000 0.462 860 V N -2.451 117.516 119.914 0.088 0.000 3.046 860 V HA 0.601 4.718 4.120 -0.004 0.000 0.316 860 V C -2.720 173.377 176.094 0.005 0.000 1.104 860 V CA -3.137 59.197 62.300 0.056 0.000 1.006 860 V CB 1.996 33.852 31.823 0.055 0.000 1.058 860 V HN -0.188 nan 8.190 nan 0.000 0.440 861 P HA 0.499 nan 4.420 nan 0.000 0.276 861 P C -0.948 176.329 177.300 -0.039 0.000 1.252 861 P CA -0.396 62.705 63.100 0.002 0.000 0.802 861 P CB 0.574 32.294 31.700 0.033 0.000 1.035 862 L N 1.295 122.509 121.223 -0.014 0.000 2.325 862 L HA 0.553 4.891 4.340 -0.004 0.000 0.278 862 L C 0.456 177.366 176.870 0.068 0.000 1.023 862 L CA -0.621 54.225 54.840 0.010 0.000 0.811 862 L CB 1.421 43.512 42.059 0.054 0.000 1.249 862 L HN 0.344 nan 8.230 nan 0.000 0.431 863 K N 2.173 122.632 120.400 0.098 0.000 2.443 863 K HA 0.668 4.986 4.320 -0.004 0.000 0.252 863 K C -1.875 174.787 176.600 0.103 0.000 0.933 863 K CA -0.538 55.802 56.287 0.089 0.000 0.792 863 K CB 2.185 34.729 32.500 0.073 0.000 1.185 863 K HN 0.325 nan 8.250 nan 0.000 0.425 864 V N 3.702 123.650 119.914 0.056 0.000 2.540 864 V HA 0.351 4.468 4.120 -0.004 0.000 0.302 864 V C -0.751 175.376 176.094 0.055 0.000 1.035 864 V CA -0.815 61.483 62.300 -0.003 0.000 0.873 864 V CB 1.857 33.606 31.823 -0.124 0.000 0.992 864 V HN 0.881 nan 8.190 nan 0.000 0.428 865 D N 2.713 123.127 120.400 0.023 0.000 2.385 865 D HA 0.674 5.311 4.640 -0.004 0.000 0.254 865 D C -1.003 175.268 176.300 -0.048 0.000 1.053 865 D CA 0.140 54.107 54.000 -0.055 0.000 0.992 865 D CB 2.275 43.023 40.800 -0.087 0.000 1.145 865 D HN 0.591 nan 8.370 nan 0.000 0.523 866 Y N -2.542 117.493 120.300 -0.441 0.000 2.624 866 Y HA 0.560 5.107 4.550 -0.004 0.000 0.334 866 Y C -1.239 174.099 175.900 -0.937 0.000 1.155 866 Y CA -0.911 56.862 58.100 -0.545 0.000 1.046 866 Y CB 1.364 39.582 38.460 -0.404 0.000 1.316 866 Y HN 0.340 nan 8.280 nan 0.000 0.457 867 H N 0.474 119.364 119.070 -0.301 0.000 3.014 867 H HA 0.515 5.069 4.556 -0.004 0.000 0.337 867 H C -1.811 173.417 175.328 -0.166 0.000 1.320 867 H CA -0.850 55.046 56.048 -0.255 0.000 1.128 867 H CB 2.805 32.427 29.762 -0.233 0.000 1.862 867 H HN 0.892 nan 8.280 nan 0.000 0.536 868 Y N -1.497 118.805 120.300 0.004 0.000 2.638 868 Y HA 0.721 5.269 4.550 -0.004 0.000 0.335 868 Y C -0.462 175.495 175.900 0.095 0.000 1.155 868 Y CA -0.690 57.440 58.100 0.050 0.000 1.046 868 Y CB 1.688 40.234 38.460 0.144 0.000 1.303 868 Y HN 0.993 nan 8.280 nan 0.000 0.460 869 G N -0.185 108.787 108.800 0.287 0.000 2.430 869 G HA2 0.371 4.328 3.960 -0.004 0.000 0.300 869 G HA3 0.371 4.328 3.960 -0.004 0.000 0.300 869 G C -0.300 174.736 174.900 0.226 0.000 1.330 869 G CA -0.465 44.744 45.100 0.182 0.000 0.813 869 G HN 1.244 nan 8.290 nan 0.000 0.487 870 S N -1.621 114.189 115.700 0.183 0.000 2.481 870 S HA 0.246 4.714 4.470 -0.004 0.000 0.231 870 S C 1.161 175.877 174.600 0.193 0.000 0.996 870 S CA 1.714 60.021 58.200 0.178 0.000 0.942 870 S CB -0.397 62.885 63.200 0.138 0.000 0.768 870 S HN 1.810 nan 8.310 nan 0.000 0.520 871 T N -4.682 110.010 114.554 0.229 0.000 2.841 871 T HA 0.400 4.747 4.350 -0.004 0.000 0.296 871 T C -0.086 174.841 174.700 0.379 0.000 1.166 871 T CA -0.719 61.551 62.100 0.285 0.000 1.007 871 T CB 0.533 69.561 68.868 0.266 0.000 1.253 871 T HN 0.148 nan 8.240 nan 0.000 0.511 872 W N 0.519 121.946 121.300 0.211 0.000 2.342 872 W HA -0.104 4.553 4.660 -0.004 0.000 0.297 872 W C 1.880 178.483 176.519 0.139 0.000 1.213 872 W CA 0.983 58.427 57.345 0.164 0.000 1.251 872 W CB -1.118 28.439 29.460 0.161 0.000 1.136 872 W HN 0.907 nan 8.180 nan 0.000 0.526 873 Y N 1.410 121.823 120.300 0.189 0.000 2.256 873 Y HA -0.236 4.311 4.550 -0.004 0.000 0.288 873 Y C 2.007 177.910 175.900 0.005 0.000 1.155 873 Y CA 2.532 60.633 58.100 0.002 0.000 1.203 873 Y CB -0.490 37.977 38.460 0.012 0.000 0.980 873 Y HN -0.151 nan 8.280 nan 0.000 0.530 874 D N -0.301 120.215 120.400 0.194 0.000 2.347 874 D HA 0.023 4.660 4.640 -0.004 0.000 0.213 874 D C 1.925 178.225 176.300 0.000 0.000 0.985 874 D CA 0.921 54.960 54.000 0.064 0.000 0.879 874 D CB 0.101 40.989 40.800 0.146 0.000 0.919 874 D HN 0.521 nan 8.370 nan 0.000 0.526 875 A N 0.812 123.686 122.820 0.089 0.000 1.984 875 A HA 0.009 4.326 4.320 -0.004 0.000 0.214 875 A C 0.704 178.275 177.584 -0.023 0.000 1.173 875 A CA 0.493 52.594 52.037 0.107 0.000 0.673 875 A CB 0.075 19.227 19.000 0.255 0.000 0.830 875 A HN 0.116 nan 8.150 nan 0.000 0.453 876 K N 0.000 120.332 120.400 -0.113 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 876 K CA 0.000 56.125 56.287 -0.270 0.000 0.838 876 K CB 0.000 32.184 32.500 -0.527 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543