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 1u45_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.583 177.584 -0.002 0.000 1.274 297 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 298 A N -0.295 122.526 122.820 0.001 0.000 2.413 298 A HA 0.776 5.094 4.320 -0.003 0.000 0.307 298 A C -0.469 177.134 177.584 0.030 0.000 1.087 298 A CA -0.109 51.938 52.037 0.017 0.000 0.750 298 A CB 1.220 20.219 19.000 -0.001 0.000 1.296 298 A HN 1.543 nan 8.150 nan 0.000 0.423 299 M N 2.501 122.148 119.600 0.078 0.000 2.157 299 M HA 0.591 5.069 4.480 -0.003 0.000 0.354 299 M C 0.174 176.553 176.300 0.133 0.000 1.170 299 M CA -0.373 54.990 55.300 0.106 0.000 1.060 299 M CB 0.943 33.626 32.600 0.138 0.000 1.615 299 M HN 0.882 nan 8.290 nan 0.000 0.460 300 A N 5.473 128.321 122.820 0.046 0.000 2.440 300 A HA 0.595 4.913 4.320 -0.003 0.000 0.251 300 A C -0.867 176.744 177.584 0.045 0.000 1.089 300 A CA -0.142 51.867 52.037 -0.046 0.000 0.779 300 A CB -0.260 18.699 19.000 -0.068 0.000 1.022 300 A HN 0.884 nan 8.150 nan 0.000 0.492 301 F N -1.016 118.874 119.950 -0.100 0.000 2.719 301 F HA 0.636 5.160 4.527 -0.005 0.000 0.309 301 F C -0.587 175.143 175.800 -0.118 0.000 1.138 301 F CA -0.844 57.070 58.000 -0.143 0.000 0.943 301 F CB 0.879 39.826 39.000 -0.088 0.000 1.304 301 F HN 0.284 nan 8.300 nan 0.000 0.445 302 T N 3.138 117.750 114.554 0.096 0.000 2.744 302 T HA 0.419 4.767 4.350 -0.003 0.000 0.291 302 T C -0.536 174.387 174.700 0.371 0.000 0.957 302 T CA -0.315 61.844 62.100 0.099 0.000 1.002 302 T CB 1.002 69.901 68.868 0.051 0.000 0.919 302 T HN 0.756 nan 8.240 nan 0.000 0.468 303 L N 4.044 125.447 121.223 0.300 0.000 2.328 303 L HA 0.558 4.896 4.340 -0.003 0.000 0.280 303 L C 0.509 177.532 176.870 0.254 0.000 1.111 303 L CA -0.590 54.502 54.840 0.421 0.000 0.909 303 L CB -0.247 42.022 42.059 0.349 0.000 1.277 303 L HN 0.721 nan 8.230 nan 0.000 0.433 304 A N 2.806 125.762 122.820 0.228 0.000 2.388 304 A HA 0.182 4.500 4.320 -0.003 0.000 0.257 304 A C 0.333 177.946 177.584 0.049 0.000 1.095 304 A CA -0.321 51.785 52.037 0.115 0.000 0.791 304 A CB 0.382 19.434 19.000 0.086 0.000 1.029 304 A HN 0.777 nan 8.150 nan 0.000 0.489 305 D N -0.253 120.162 120.400 0.025 0.000 2.360 305 D HA 0.140 4.778 4.640 -0.003 0.000 0.210 305 D C 0.570 176.848 176.300 -0.037 0.000 1.047 305 D CA 0.697 54.697 54.000 0.001 0.000 0.854 305 D CB 0.222 41.029 40.800 0.012 0.000 0.936 305 D HN 0.703 nan 8.370 nan 0.000 0.514 306 R N -1.441 119.027 120.500 -0.053 0.000 2.663 306 R HA 0.533 4.871 4.340 -0.003 0.000 0.267 306 R C -1.377 174.853 176.300 -0.117 0.000 1.038 306 R CA -0.884 55.167 56.100 -0.081 0.000 0.886 306 R CB 1.006 31.274 30.300 -0.053 0.000 1.249 306 R HN -0.271 nan 8.270 nan 0.000 0.463 307 V N 1.848 121.673 119.914 -0.148 0.000 2.637 307 V HA 0.292 4.410 4.120 -0.003 0.000 0.296 307 V C 0.513 176.517 176.094 -0.149 0.000 1.046 307 V CA 0.355 62.544 62.300 -0.186 0.000 1.066 307 V CB 1.141 32.870 31.823 -0.156 0.000 0.968 307 V HN 0.981 nan 8.190 nan 0.000 0.483 308 T N 0.181 114.611 114.554 -0.206 0.000 2.930 308 T HA 0.452 4.800 4.350 -0.003 0.000 0.290 308 T C 0.699 175.269 174.700 -0.217 0.000 1.052 308 T CA -0.453 61.539 62.100 -0.179 0.000 1.017 308 T CB 1.991 70.762 68.868 -0.161 0.000 1.137 308 T HN 0.538 nan 8.240 nan 0.000 0.511 309 E N 1.107 121.211 120.200 -0.161 0.000 2.070 309 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 309 E C 1.823 178.302 176.600 -0.202 0.000 1.004 309 E CA 2.425 58.734 56.400 -0.152 0.000 0.805 309 E CB -0.380 29.254 29.700 -0.109 0.000 0.744 309 E HN 0.899 nan 8.360 nan 0.000 0.451 310 E N -0.462 119.588 120.200 -0.250 0.000 2.463 310 E HA -0.180 4.169 4.350 -0.003 0.000 0.201 310 E C 1.720 178.161 176.600 -0.265 0.000 1.045 310 E CA 0.992 57.234 56.400 -0.264 0.000 0.872 310 E CB -0.297 29.207 29.700 -0.326 0.000 0.797 310 E HN 0.388 nan 8.360 nan 0.000 0.538 311 M N 0.509 119.789 119.600 -0.533 0.000 2.556 311 M HA 0.129 4.607 4.480 -0.003 0.000 0.245 311 M C 0.892 176.770 176.300 -0.704 0.000 1.128 311 M CA 0.557 55.402 55.300 -0.759 0.000 1.069 311 M CB 0.372 32.484 32.600 -0.812 0.000 1.469 311 M HN 0.118 nan 8.290 nan 0.000 0.494 312 L N 0.077 120.977 121.223 -0.538 0.000 2.984 312 L HA 0.430 4.768 4.340 -0.003 0.000 0.246 312 L C 0.793 177.594 176.870 -0.115 0.000 1.268 312 L CA -0.810 53.613 54.840 -0.695 0.000 1.054 312 L CB -0.490 41.339 42.059 -0.383 0.000 1.393 312 L HN 0.045 nan 8.230 nan 0.000 0.532 313 A N 0.683 123.510 122.820 0.012 0.000 2.429 313 A HA 0.042 4.360 4.320 -0.003 0.000 0.242 313 A C 0.942 178.735 177.584 0.349 0.000 1.088 313 A CA 0.254 52.407 52.037 0.194 0.000 0.784 313 A CB 0.170 19.247 19.000 0.129 0.000 1.038 313 A HN 0.526 nan 8.150 nan 0.000 0.501 314 D N -0.739 119.814 120.400 0.254 0.000 2.336 314 D HA 0.113 4.752 4.640 -0.003 0.000 0.229 314 D C 0.141 176.561 176.300 0.200 0.000 1.061 314 D CA 0.426 54.559 54.000 0.222 0.000 0.875 314 D CB 0.227 41.107 40.800 0.132 0.000 0.904 314 D HN 0.188 nan 8.370 nan 0.000 0.525 315 K N 0.276 120.831 120.400 0.258 0.000 2.588 315 K HA 0.708 5.026 4.320 -0.003 0.000 0.250 315 K C -1.856 174.983 176.600 0.398 0.000 0.972 315 K CA -0.572 55.891 56.287 0.294 0.000 0.821 315 K CB 2.077 34.738 32.500 0.269 0.000 1.249 315 K HN 0.098 nan 8.250 nan 0.000 0.442 316 A N 1.745 124.829 122.820 0.440 0.000 2.608 316 A HA 0.766 5.084 4.320 -0.003 0.000 0.292 316 A C -1.660 176.162 177.584 0.396 0.000 1.066 316 A CA -0.426 51.818 52.037 0.346 0.000 0.676 316 A CB 1.280 20.451 19.000 0.285 0.000 1.277 316 A HN 0.614 nan 8.150 nan 0.000 0.413 317 A N 0.401 123.404 122.820 0.306 0.000 2.289 317 A HA 0.666 4.985 4.320 -0.003 0.000 0.298 317 A C -0.724 176.993 177.584 0.222 0.000 1.208 317 A CA -0.260 51.967 52.037 0.316 0.000 0.845 317 A CB 0.344 19.545 19.000 0.334 0.000 1.125 317 A HN 1.874 nan 8.150 nan 0.000 0.517 318 L N 3.520 124.879 121.223 0.227 0.000 2.365 318 L HA 0.733 5.071 4.340 -0.003 0.000 0.273 318 L C -1.107 175.861 176.870 0.163 0.000 1.000 318 L CA -0.317 54.659 54.840 0.226 0.000 0.819 318 L CB 2.177 44.406 42.059 0.282 0.000 1.284 318 L HN 0.381 nan 8.230 nan 0.000 0.418 319 V N 5.708 125.709 119.914 0.144 0.000 2.443 319 V HA 0.479 4.597 4.120 -0.003 0.000 0.293 319 V C -0.724 175.436 176.094 0.109 0.000 1.021 319 V CA -0.570 61.796 62.300 0.109 0.000 0.848 319 V CB 1.872 33.739 31.823 0.074 0.000 0.998 319 V HN 0.506 nan 8.190 nan 0.000 0.424 320 V N 4.100 124.072 119.914 0.096 0.000 2.266 320 V HA 0.339 4.457 4.120 -0.003 0.000 0.271 320 V C 0.043 176.175 176.094 0.063 0.000 1.032 320 V CA -0.650 61.700 62.300 0.083 0.000 0.806 320 V CB 1.321 33.191 31.823 0.078 0.000 1.052 320 V HN 0.918 nan 8.190 nan 0.000 0.449 321 E N 3.549 123.794 120.200 0.074 0.000 2.257 321 E HA 0.355 4.703 4.350 -0.003 0.000 0.278 321 E C -0.794 175.828 176.600 0.037 0.000 1.049 321 E CA 0.141 56.586 56.400 0.075 0.000 0.876 321 E CB 1.159 30.936 29.700 0.128 0.000 1.035 321 E HN 0.420 nan 8.360 nan 0.000 0.419 322 V N 6.441 126.364 119.914 0.016 0.000 2.380 322 V HA 0.103 4.221 4.120 -0.003 0.000 0.286 322 V C 0.792 176.855 176.094 -0.053 0.000 1.015 322 V CA -0.551 61.747 62.300 -0.004 0.000 0.834 322 V CB 1.447 33.288 31.823 0.030 0.000 1.009 322 V HN 0.691 nan 8.190 nan 0.000 0.428 323 V N 2.644 122.472 119.914 -0.144 0.000 2.488 323 V HA 0.004 4.122 4.120 -0.003 0.000 0.246 323 V C 1.251 177.247 176.094 -0.163 0.000 1.046 323 V CA 0.950 63.076 62.300 -0.289 0.000 1.053 323 V CB -0.241 31.293 31.823 -0.482 0.000 0.679 323 V HN 0.831 nan 8.190 nan 0.000 0.458 324 E N 0.934 121.077 120.200 -0.095 0.000 2.465 324 E HA -0.053 4.295 4.350 -0.003 0.000 0.260 324 E C 0.929 177.506 176.600 -0.038 0.000 0.980 324 E CA 0.083 56.444 56.400 -0.064 0.000 0.927 324 E CB 0.767 30.433 29.700 -0.057 0.000 0.934 324 E HN 0.531 nan 8.360 nan 0.000 0.459 325 E N 1.853 122.029 120.200 -0.041 0.000 2.085 325 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 325 E C 0.728 177.276 176.600 -0.087 0.000 0.994 325 E CA 0.744 57.126 56.400 -0.030 0.000 0.801 325 E CB 0.109 29.793 29.700 -0.027 0.000 0.743 325 E HN 0.295 nan 8.360 nan 0.000 0.453 326 N N 0.483 119.106 118.700 -0.128 0.000 2.437 326 N HA -0.034 4.704 4.740 -0.003 0.000 0.243 326 N C -0.126 175.246 175.510 -0.230 0.000 1.041 326 N CA -0.104 52.798 53.050 -0.246 0.000 0.940 326 N CB 0.462 38.863 38.487 -0.144 0.000 1.133 326 N HN 0.100 nan 8.380 nan 0.000 0.506 327 Y N 1.284 121.500 120.300 -0.139 0.000 2.578 327 Y HA 0.213 4.761 4.550 -0.003 0.000 0.297 327 Y C 0.364 176.120 175.900 -0.240 0.000 1.176 327 Y CA -0.348 57.650 58.100 -0.170 0.000 1.315 327 Y CB -0.913 37.463 38.460 -0.141 0.000 1.031 327 Y HN 0.371 nan 8.280 nan 0.000 0.524 328 H N 2.823 121.839 119.070 -0.090 0.000 3.026 328 H HA 0.013 4.567 4.556 -0.003 0.000 0.289 328 H C 0.345 175.150 175.328 -0.872 0.000 1.022 328 H CA 0.915 56.751 56.048 -0.355 0.000 1.477 328 H CB 0.386 29.990 29.762 -0.263 0.000 1.510 328 H HN 0.341 nan 8.280 nan 0.000 0.535 329 D N 0.876 120.459 120.400 -1.361 0.000 2.837 329 D HA -0.178 4.460 4.640 -0.003 0.000 0.230 329 D C -0.160 175.929 176.300 -0.353 0.000 1.152 329 D CA 0.896 54.351 54.000 -0.908 0.000 0.736 329 D CB -0.704 39.420 40.800 -1.127 0.000 1.084 329 D HN 0.750 nan 8.370 nan 0.000 0.429 330 A N 0.165 122.858 122.820 -0.212 0.000 2.279 330 A HA 0.719 5.037 4.320 -0.003 0.000 0.303 330 A C -2.087 175.473 177.584 -0.040 0.000 1.108 330 A CA -0.887 51.090 52.037 -0.100 0.000 0.830 330 A CB 0.862 19.828 19.000 -0.056 0.000 1.106 330 A HN 0.152 nan 8.150 nan 0.000 0.493 331 P HA 0.405 nan 4.420 nan 0.000 0.281 331 P C -1.006 176.297 177.300 0.005 0.000 1.249 331 P CA -0.092 63.005 63.100 -0.006 0.000 0.810 331 P CB 0.842 32.538 31.700 -0.008 0.000 1.008 332 I N 2.526 123.107 120.570 0.017 0.000 2.307 332 I HA 0.041 4.209 4.170 -0.003 0.000 0.289 332 I C 1.717 177.852 176.117 0.029 0.000 1.021 332 I CA -0.602 60.713 61.300 0.024 0.000 1.224 332 I CB 1.639 39.657 38.000 0.030 0.000 1.376 332 I HN 0.160 nan 8.210 nan 0.000 0.470 333 V N 3.199 123.139 119.914 0.043 0.000 3.129 333 V HA 0.429 4.547 4.120 -0.003 0.000 0.259 333 V C 0.754 176.925 176.094 0.128 0.000 1.116 333 V CA 0.806 63.152 62.300 0.077 0.000 1.127 333 V CB -0.587 31.286 31.823 0.083 0.000 0.742 333 V HN 0.824 nan 8.190 nan 0.000 0.474 334 G N -0.780 108.083 108.800 0.105 0.000 2.489 334 G HA2 0.600 4.558 3.960 -0.003 0.000 0.291 334 G HA3 0.600 4.558 3.960 -0.003 0.000 0.291 334 G C -1.753 173.141 174.900 -0.010 0.000 1.487 334 G CA -0.705 44.451 45.100 0.093 0.000 0.795 334 G HN 0.192 nan 8.290 nan 0.000 0.513 335 I N 0.204 120.628 120.570 -0.243 0.000 2.647 335 I HA 0.726 4.894 4.170 -0.003 0.000 0.295 335 I C 0.035 176.049 176.117 -0.173 0.000 1.078 335 I CA -1.028 60.177 61.300 -0.159 0.000 1.048 335 I CB 2.383 40.261 38.000 -0.203 0.000 1.239 335 I HN 0.852 nan 8.210 nan 0.000 0.421 336 A N 5.198 128.022 122.820 0.007 0.000 2.449 336 A HA 0.882 5.200 4.320 -0.003 0.000 0.302 336 A C -1.473 176.161 177.584 0.083 0.000 1.048 336 A CA -0.525 51.542 52.037 0.051 0.000 0.708 336 A CB 1.892 20.933 19.000 0.068 0.000 1.274 336 A HN 0.382 nan 8.150 nan 0.000 0.410 337 V N 2.041 122.017 119.914 0.103 0.000 2.638 337 V HA 0.580 4.699 4.120 -0.003 0.000 0.306 337 V C -0.782 175.381 176.094 0.116 0.000 1.052 337 V CA -0.521 61.845 62.300 0.110 0.000 0.885 337 V CB 1.796 33.636 31.823 0.029 0.000 0.999 337 V HN 0.734 nan 8.190 nan 0.000 0.424 338 V N 5.399 125.288 119.914 -0.043 0.000 2.531 338 V HA 0.669 4.787 4.120 -0.003 0.000 0.301 338 V C -0.452 175.234 176.094 -0.681 0.000 1.034 338 V CA -0.455 61.676 62.300 -0.282 0.000 0.865 338 V CB 1.892 33.513 31.823 -0.336 0.000 0.995 338 V HN 1.142 nan 8.190 nan 0.000 0.424 339 N N 2.172 120.470 118.700 -0.669 0.000 3.316 339 N HA 0.268 5.006 4.740 -0.003 0.000 0.300 339 N C 0.733 175.929 175.510 -0.523 0.000 1.567 339 N CA -0.385 52.166 53.050 -0.831 0.000 0.821 339 N CB 0.543 38.866 38.487 -0.273 0.000 1.748 339 N HN 0.518 nan 8.380 nan 0.000 0.603 340 E N -0.909 119.144 120.200 -0.245 0.000 2.267 340 E HA -0.259 4.090 4.350 -0.003 0.000 0.197 340 E C 0.301 176.817 176.600 -0.139 0.000 0.998 340 E CA 1.492 57.830 56.400 -0.102 0.000 0.830 340 E CB -0.607 29.008 29.700 -0.143 0.000 0.751 340 E HN 0.720 nan 8.360 nan 0.000 0.491 341 H N 0.137 119.253 119.070 0.077 0.000 2.563 341 H HA 0.349 4.902 4.556 -0.004 0.000 0.264 341 H C 0.849 176.228 175.328 0.085 0.000 0.957 341 H CA -0.097 56.022 56.048 0.118 0.000 1.173 341 H CB 1.039 30.907 29.762 0.177 0.000 1.420 341 H HN 0.362 nan 8.280 nan 0.000 0.551 342 G N 0.090 108.926 108.800 0.060 0.000 2.320 342 G HA2 0.026 3.984 3.960 -0.003 0.000 0.274 342 G HA3 0.026 3.984 3.960 -0.003 0.000 0.274 342 G C -1.593 173.060 174.900 -0.411 0.000 1.324 342 G CA -1.243 43.720 45.100 -0.228 0.000 0.957 342 G HN 0.117 nan 8.290 nan 0.000 0.481 343 R N -0.476 119.644 120.500 -0.633 0.000 2.494 343 R HA 0.692 5.030 4.340 -0.003 0.000 0.305 343 R C -1.426 174.512 176.300 -0.603 0.000 0.959 343 R CA -0.435 55.421 56.100 -0.407 0.000 0.864 343 R CB 1.438 31.661 30.300 -0.129 0.000 1.159 343 R HN 0.308 nan 8.270 nan 0.000 0.446 344 F N 1.902 121.871 119.950 0.031 0.000 2.576 344 F HA 0.488 5.017 4.527 0.002 0.000 0.313 344 F C -0.558 175.275 175.800 0.055 0.000 1.078 344 F CA -1.177 56.863 58.000 0.068 0.000 0.921 344 F CB 1.506 40.494 39.000 -0.021 0.000 1.232 344 F HN 0.340 nan 8.300 nan 0.000 0.459 345 F N 3.450 123.488 119.950 0.147 0.000 2.507 345 F HA 0.814 5.340 4.527 -0.003 0.000 0.325 345 F C -1.864 173.947 175.800 0.018 0.000 1.116 345 F CA -0.970 57.029 58.000 -0.000 0.000 0.930 345 F CB 1.110 40.055 39.000 -0.091 0.000 1.146 345 F HN 0.332 nan 8.300 nan 0.000 0.447 346 L N 6.241 126.861 121.223 -1.004 0.000 2.386 346 L HA 0.565 4.903 4.340 -0.003 0.000 0.271 346 L C -0.376 175.905 176.870 -0.982 0.000 0.993 346 L CA -1.038 53.332 54.840 -0.784 0.000 0.819 346 L CB 2.226 43.922 42.059 -0.605 0.000 1.294 346 L HN 0.574 nan 8.230 nan 0.000 0.414 347 R N 3.508 123.679 120.500 -0.548 0.000 2.442 347 R HA 0.127 4.465 4.340 -0.003 0.000 0.291 347 R C -1.469 174.677 176.300 -0.257 0.000 1.069 347 R CA -1.427 54.494 56.100 -0.297 0.000 1.022 347 R CB 0.687 30.942 30.300 -0.075 0.000 0.976 347 R HN 0.396 nan 8.270 nan 0.000 0.443 348 P HA -0.215 nan 4.420 nan 0.000 0.216 348 P C 0.151 177.399 177.300 -0.088 0.000 1.153 348 P CA 1.541 64.568 63.100 -0.122 0.000 0.858 348 P CB 0.321 31.993 31.700 -0.048 0.000 0.789 349 E N -0.336 119.829 120.200 -0.058 0.000 2.118 349 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 349 E C 2.095 178.662 176.600 -0.055 0.000 0.992 349 E CA 1.857 58.236 56.400 -0.037 0.000 0.804 349 E CB -1.474 28.215 29.700 -0.019 0.000 0.741 349 E HN 0.316 nan 8.360 nan 0.000 0.458 350 T N 0.229 114.725 114.554 -0.096 0.000 2.809 350 T HA 0.033 4.382 4.350 -0.003 0.000 0.260 350 T C 1.997 176.599 174.700 -0.162 0.000 1.039 350 T CA 1.038 63.069 62.100 -0.114 0.000 1.141 350 T CB -0.354 68.435 68.868 -0.132 0.000 0.869 350 T HN 0.294 nan 8.240 nan 0.000 0.437 351 A N 2.003 124.655 122.820 -0.280 0.000 1.858 351 A HA 0.015 4.333 4.320 -0.003 0.000 0.216 351 A C 2.004 179.523 177.584 -0.107 0.000 1.190 351 A CA 1.110 52.867 52.037 -0.468 0.000 0.617 351 A CB -0.776 17.683 19.000 -0.902 0.000 0.827 351 A HN 0.350 nan 8.150 nan 0.000 0.443 352 L N -0.799 120.416 121.223 -0.014 0.000 2.633 352 L HA 0.000 4.339 4.340 -0.003 0.000 0.235 352 L C 2.278 179.194 176.870 0.076 0.000 1.163 352 L CA 1.494 56.398 54.840 0.107 0.000 0.859 352 L CB -1.609 40.496 42.059 0.077 0.000 0.973 352 L HN 0.489 nan 8.230 nan 0.000 0.451 353 A N -1.242 121.598 122.820 0.034 0.000 2.343 353 A HA 0.029 4.347 4.320 -0.003 0.000 0.223 353 A C 0.554 178.159 177.584 0.035 0.000 1.214 353 A CA -0.230 51.824 52.037 0.028 0.000 0.900 353 A CB -0.156 18.848 19.000 0.006 0.000 0.942 353 A HN 0.277 nan 8.150 nan 0.000 0.507 354 D N 0.072 120.503 120.400 0.052 0.000 2.339 354 D HA 0.370 5.008 4.640 -0.003 0.000 0.241 354 D C -1.708 174.654 176.300 0.103 0.000 1.183 354 D CA -1.800 52.236 54.000 0.061 0.000 0.859 354 D CB 1.381 42.210 40.800 0.049 0.000 1.067 354 D HN -0.025 nan 8.370 nan 0.000 0.484 355 P HA -0.200 nan 4.420 nan 0.000 0.216 355 P C 0.974 178.320 177.300 0.077 0.000 1.150 355 P CA 1.133 64.269 63.100 0.061 0.000 0.843 355 P CB 0.268 31.990 31.700 0.037 0.000 0.787 356 Q N -1.863 117.985 119.800 0.081 0.000 2.050 356 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 356 Q C 1.960 178.046 176.000 0.143 0.000 0.980 356 Q CA 1.415 57.270 55.803 0.087 0.000 0.840 356 Q CB -1.381 27.390 28.738 0.055 0.000 0.898 356 Q HN 0.236 nan 8.270 nan 0.000 0.424 357 F N -0.114 119.848 119.950 0.021 0.000 2.146 357 F HA -0.162 4.363 4.527 -0.004 0.000 0.298 357 F C 1.877 177.774 175.800 0.161 0.000 1.096 357 F CA 0.845 58.881 58.000 0.061 0.000 1.275 357 F CB -0.196 38.794 39.000 -0.016 0.000 1.008 357 F HN -0.135 nan 8.300 nan 0.000 0.480 358 V N 0.319 120.322 119.914 0.148 0.000 2.343 358 V HA -0.308 3.811 4.120 -0.003 0.000 0.247 358 V C 2.704 178.787 176.094 -0.017 0.000 1.051 358 V CA 1.750 64.077 62.300 0.045 0.000 1.036 358 V CB -1.528 30.339 31.823 0.074 0.000 0.654 358 V HN 0.456 nan 8.190 nan 0.000 0.451 359 A N -0.986 121.848 122.820 0.023 0.000 1.902 359 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 359 A C 1.954 179.534 177.584 -0.007 0.000 1.181 359 A CA 1.933 53.974 52.037 0.006 0.000 0.623 359 A CB -0.894 18.125 19.000 0.033 0.000 0.818 359 A HN 0.743 nan 8.150 nan 0.000 0.443 360 W N 0.651 121.838 121.300 -0.189 0.000 2.358 360 W HA -0.148 4.510 4.660 -0.003 0.000 0.303 360 W C 1.738 178.089 176.519 -0.280 0.000 1.208 360 W CA 1.845 59.051 57.345 -0.231 0.000 1.274 360 W CB -0.343 28.938 29.460 -0.298 0.000 1.138 360 W HN 0.249 nan 8.180 nan 0.000 0.515 361 L N 0.200 121.235 121.223 -0.313 0.000 2.042 361 L HA -0.123 4.216 4.340 -0.003 0.000 0.210 361 L C 2.514 179.157 176.870 -0.378 0.000 1.076 361 L CA 1.589 56.155 54.840 -0.457 0.000 0.749 361 L CB -1.370 40.517 42.059 -0.286 0.000 0.893 361 L HN 0.244 nan 8.230 nan 0.000 0.432 362 G N -1.862 106.789 108.800 -0.248 0.000 2.880 362 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.209 362 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.209 362 G C 0.297 175.081 174.900 -0.192 0.000 1.157 362 G CA -0.191 44.794 45.100 -0.192 0.000 0.779 362 G HN 0.160 nan 8.290 nan 0.000 0.539 363 D N 0.944 121.199 120.400 -0.241 0.000 2.336 363 D HA 0.055 4.693 4.640 -0.003 0.000 0.249 363 D C 1.194 177.357 176.300 -0.229 0.000 1.213 363 D CA -0.345 53.535 54.000 -0.199 0.000 0.870 363 D CB 0.801 41.497 40.800 -0.173 0.000 1.076 363 D HN 0.132 nan 8.370 nan 0.000 0.483 364 E N 2.264 122.368 120.200 -0.160 0.000 2.333 364 E HA -0.156 4.192 4.350 -0.003 0.000 0.198 364 E C 1.185 177.711 176.600 -0.123 0.000 1.007 364 E CA 0.951 57.266 56.400 -0.142 0.000 0.845 364 E CB 0.249 29.889 29.700 -0.099 0.000 0.766 364 E HN 0.597 nan 8.360 nan 0.000 0.507 365 T N -1.667 112.822 114.554 -0.108 0.000 3.100 365 T HA 0.076 4.424 4.350 -0.003 0.000 0.253 365 T C 0.693 175.347 174.700 -0.076 0.000 1.118 365 T CA -0.136 61.922 62.100 -0.071 0.000 1.058 365 T CB 0.183 69.027 68.868 -0.039 0.000 0.953 365 T HN -0.183 nan 8.240 nan 0.000 0.515 366 K N 2.860 123.164 120.400 -0.160 0.000 2.268 366 K HA 0.348 4.666 4.320 -0.003 0.000 0.276 366 K C -0.351 176.106 176.600 -0.239 0.000 1.080 366 K CA -0.397 55.776 56.287 -0.189 0.000 0.910 366 K CB 1.080 33.310 32.500 -0.450 0.000 1.163 366 K HN 0.185 nan 8.250 nan 0.000 0.465 367 K N 2.629 122.982 120.400 -0.078 0.000 2.322 367 K HA 0.225 4.544 4.320 -0.003 0.000 0.283 367 K C -0.068 176.532 176.600 -0.000 0.000 1.042 367 K CA -0.496 55.763 56.287 -0.046 0.000 0.958 367 K CB 0.640 33.151 32.500 0.019 0.000 0.984 367 K HN 0.248 nan 8.250 nan 0.000 0.473 368 K N 0.634 121.016 120.400 -0.030 0.000 2.316 368 K HA 0.384 4.702 4.320 -0.003 0.000 0.251 368 K C -0.687 175.984 176.600 0.118 0.000 0.934 368 K CA -0.440 55.875 56.287 0.047 0.000 0.802 368 K CB 1.946 34.407 32.500 -0.066 0.000 1.171 368 K HN 0.308 nan 8.250 nan 0.000 0.426 369 S N 2.762 118.590 115.700 0.212 0.000 2.454 369 S HA 0.650 5.118 4.470 -0.003 0.000 0.306 369 S C -0.626 174.110 174.600 0.226 0.000 1.100 369 S CA -0.797 57.575 58.200 0.286 0.000 1.087 369 S CB 0.456 63.872 63.200 0.361 0.000 1.019 369 S HN 0.466 nan 8.310 nan 0.000 0.480 370 M N 1.876 121.564 119.600 0.146 0.000 2.948 370 M HA 0.577 5.055 4.480 -0.003 0.000 0.278 370 M C -1.660 174.677 176.300 0.061 0.000 1.293 370 M CA -0.732 54.629 55.300 0.102 0.000 0.777 370 M CB 1.638 34.263 32.600 0.041 0.000 1.713 370 M HN 0.597 nan 8.290 nan 0.000 0.444 371 F N 1.645 121.557 119.950 -0.063 0.000 2.499 371 F HA 0.364 4.890 4.527 -0.002 0.000 0.333 371 F C -0.420 175.332 175.800 -0.080 0.000 1.138 371 F CA -0.166 57.777 58.000 -0.095 0.000 0.945 371 F CB 0.858 39.821 39.000 -0.062 0.000 1.181 371 F HN 0.706 nan 8.300 nan 0.000 0.435 372 D N 3.410 123.501 120.400 -0.515 0.000 2.848 372 D HA -0.213 4.425 4.640 -0.003 0.000 0.245 372 D C 0.939 177.134 176.300 -0.174 0.000 1.122 372 D CA 1.009 54.817 54.000 -0.320 0.000 0.769 372 D CB -0.677 40.027 40.800 -0.161 0.000 1.025 372 D HN 0.620 nan 8.370 nan 0.000 0.423 373 S N 0.765 116.356 115.700 -0.182 0.000 2.423 373 S HA -0.211 4.257 4.470 -0.003 0.000 0.231 373 S C 1.857 176.352 174.600 -0.176 0.000 1.014 373 S CA 1.322 59.436 58.200 -0.143 0.000 0.965 373 S CB 0.048 63.169 63.200 -0.130 0.000 0.785 373 S HN 0.550 nan 8.310 nan 0.000 0.495 374 K N 1.917 122.201 120.400 -0.193 0.000 2.057 374 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 374 K C 2.506 178.842 176.600 -0.439 0.000 1.049 374 K CA 1.294 57.450 56.287 -0.218 0.000 0.931 374 K CB -0.272 32.151 32.500 -0.128 0.000 0.714 374 K HN 0.445 nan 8.250 nan 0.000 0.440 375 R N 0.169 120.341 120.500 -0.547 0.000 2.083 375 R HA -0.173 4.165 4.340 -0.003 0.000 0.237 375 R C 2.104 178.068 176.300 -0.559 0.000 1.137 375 R CA 1.707 57.246 56.100 -0.936 0.000 0.951 375 R CB -0.447 29.618 30.300 -0.392 0.000 0.851 375 R HN 0.302 nan 8.270 nan 0.000 0.434 376 A N 0.663 123.315 122.820 -0.279 0.000 1.873 376 A HA -0.026 4.293 4.320 -0.003 0.000 0.215 376 A C 2.413 179.903 177.584 -0.157 0.000 1.186 376 A CA 1.517 53.462 52.037 -0.153 0.000 0.616 376 A CB -0.838 18.116 19.000 -0.077 0.000 0.823 376 A HN 0.570 nan 8.150 nan 0.000 0.442 377 A N -0.519 122.190 122.820 -0.186 0.000 1.908 377 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 377 A C 2.236 179.714 177.584 -0.177 0.000 1.181 377 A CA 1.974 53.910 52.037 -0.168 0.000 0.627 377 A CB -0.930 17.975 19.000 -0.159 0.000 0.818 377 A HN 0.403 nan 8.150 nan 0.000 0.445 378 V N -0.336 119.460 119.914 -0.196 0.000 2.379 378 V HA -0.177 3.941 4.120 -0.003 0.000 0.245 378 V C 3.044 179.207 176.094 0.114 0.000 1.044 378 V CA 1.731 63.999 62.300 -0.054 0.000 1.036 378 V CB -1.215 30.633 31.823 0.042 0.000 0.664 378 V HN 0.613 nan 8.190 nan 0.000 0.453 379 A N -0.140 122.697 122.820 0.028 0.000 1.940 379 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 379 A C 2.214 179.864 177.584 0.110 0.000 1.176 379 A CA 1.843 53.953 52.037 0.122 0.000 0.631 379 A CB -0.536 18.479 19.000 0.025 0.000 0.814 379 A HN 0.512 nan 8.150 nan 0.000 0.446 380 L N -1.066 120.159 121.223 0.002 0.000 2.109 380 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 380 L C 2.548 179.362 176.870 -0.092 0.000 1.086 380 L CA 1.414 56.239 54.840 -0.024 0.000 0.760 380 L CB -0.393 41.632 42.059 -0.057 0.000 0.910 380 L HN 0.351 nan 8.230 nan 0.000 0.437 381 K N -0.529 119.724 120.400 -0.245 0.000 2.063 381 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 381 K C 1.879 178.182 176.600 -0.494 0.000 1.048 381 K CA 1.828 57.735 56.287 -0.632 0.000 0.928 381 K CB -0.268 31.437 32.500 -1.325 0.000 0.713 381 K HN 0.262 nan 8.250 nan 0.000 0.442 382 W N 1.317 122.519 121.300 -0.164 0.000 2.468 382 W HA -0.091 4.567 4.660 -0.003 0.000 0.262 382 W C 1.492 178.053 176.519 0.069 0.000 1.241 382 W CA 0.740 58.173 57.345 0.147 0.000 1.232 382 W CB 0.157 29.728 29.460 0.185 0.000 1.124 382 W HN -0.022 nan 8.180 nan 0.000 0.597 383 K N -0.432 120.080 120.400 0.188 0.000 2.374 383 K HA 0.236 4.554 4.320 -0.003 0.000 0.196 383 K C 1.295 177.928 176.600 0.056 0.000 1.023 383 K CA 0.547 56.906 56.287 0.120 0.000 1.103 383 K CB 0.340 32.895 32.500 0.091 0.000 0.848 383 K HN 0.044 nan 8.250 nan 0.000 0.528 384 G N 2.093 110.896 108.800 0.005 0.000 2.176 384 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.252 384 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.252 384 G C -0.070 174.804 174.900 -0.043 0.000 1.024 384 G CA -0.029 45.056 45.100 -0.025 0.000 0.755 384 G HN 0.259 nan 8.290 nan 0.000 0.507 385 I N 0.138 120.670 120.570 -0.063 0.000 2.406 385 I HA 0.375 4.543 4.170 -0.003 0.000 0.290 385 I C 0.243 176.297 176.117 -0.105 0.000 0.999 385 I CA -0.763 60.502 61.300 -0.058 0.000 1.124 385 I CB 1.918 39.908 38.000 -0.016 0.000 1.289 385 I HN 0.170 nan 8.210 nan 0.000 0.441 386 E N 5.893 126.029 120.200 -0.105 0.000 2.227 386 E HA 0.359 4.707 4.350 -0.003 0.000 0.282 386 E C -1.465 175.051 176.600 -0.139 0.000 1.015 386 E CA -0.837 55.485 56.400 -0.130 0.000 0.823 386 E CB 1.629 31.260 29.700 -0.115 0.000 1.081 386 E HN 0.354 nan 8.360 nan 0.000 0.396 387 L N 5.747 126.879 121.223 -0.151 0.000 2.287 387 L HA 0.421 4.759 4.340 -0.003 0.000 0.287 387 L C -1.428 175.338 176.870 -0.174 0.000 1.022 387 L CA -0.185 54.552 54.840 -0.171 0.000 0.814 387 L CB 0.743 42.712 42.059 -0.150 0.000 1.217 387 L HN 0.662 nan 8.230 nan 0.000 0.420 388 C N 2.220 121.394 119.300 -0.211 0.000 3.108 388 C HA 0.820 5.278 4.460 -0.003 0.000 0.321 388 C C 1.118 175.974 174.990 -0.224 0.000 1.357 388 C CA -0.107 58.798 59.018 -0.188 0.000 1.562 388 C CB 1.349 28.987 27.740 -0.169 0.000 2.003 388 C HN 1.096 nan 8.230 nan 0.000 0.460 389 G N 0.316 109.013 108.800 -0.173 0.000 2.153 389 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.252 389 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.252 389 G C -0.098 174.722 174.900 -0.133 0.000 0.994 389 G CA 0.329 45.330 45.100 -0.166 0.000 0.698 389 G HN 0.884 nan 8.290 nan 0.000 0.521 390 V N 2.013 121.859 119.914 -0.114 0.000 2.403 390 V HA 0.351 4.469 4.120 -0.003 0.000 0.265 390 V C 1.618 177.696 176.094 -0.028 0.000 1.034 390 V CA 1.020 63.277 62.300 -0.072 0.000 1.036 390 V CB 0.959 32.731 31.823 -0.084 0.000 1.032 390 V HN 0.804 nan 8.190 nan 0.000 0.478 391 S N 4.179 119.893 115.700 0.023 0.000 2.517 391 S HA 0.240 4.709 4.470 -0.003 0.000 0.214 391 S C -0.052 174.647 174.600 0.165 0.000 0.991 391 S CA -0.089 58.150 58.200 0.065 0.000 0.906 391 S CB 0.113 63.348 63.200 0.059 0.000 0.789 391 S HN 0.563 nan 8.310 nan 0.000 0.513 392 F N 1.570 121.506 119.950 -0.023 0.000 2.605 392 F HA 0.519 5.044 4.527 -0.003 0.000 0.320 392 F C -2.148 173.633 175.800 -0.033 0.000 1.159 392 F CA -0.988 57.000 58.000 -0.020 0.000 0.999 392 F CB 1.719 40.712 39.000 -0.012 0.000 1.258 392 F HN -0.039 nan 8.300 nan 0.000 0.464 393 D N 6.263 126.182 120.400 -0.802 0.000 2.462 393 D HA 0.159 4.797 4.640 -0.003 0.000 0.245 393 D C 0.612 176.309 176.300 -1.005 0.000 1.122 393 D CA -0.297 53.297 54.000 -0.676 0.000 0.864 393 D CB 1.749 42.306 40.800 -0.405 0.000 1.098 393 D HN 0.685 nan 8.370 nan 0.000 0.541 394 L N 5.176 125.886 121.223 -0.854 0.000 2.079 394 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 394 L C 1.886 178.505 176.870 -0.418 0.000 1.081 394 L CA 1.525 56.016 54.840 -0.583 0.000 0.752 394 L CB -0.613 41.412 42.059 -0.058 0.000 0.896 394 L HN 0.536 nan 8.230 nan 0.000 0.433 395 L N -0.961 119.818 121.223 -0.740 0.000 2.017 395 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 395 L C 2.258 178.950 176.870 -0.298 0.000 1.073 395 L CA 1.877 56.246 54.840 -0.784 0.000 0.745 395 L CB -0.605 40.688 42.059 -1.276 0.000 0.894 395 L HN 0.283 nan 8.230 nan 0.000 0.432 396 L N -0.700 120.343 121.223 -0.299 0.000 2.093 396 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 396 L C 2.674 179.554 176.870 0.016 0.000 1.085 396 L CA 0.955 55.740 54.840 -0.091 0.000 0.755 396 L CB -0.983 40.997 42.059 -0.131 0.000 0.904 396 L HN 0.389 nan 8.230 nan 0.000 0.435 397 A N 0.339 123.104 122.820 -0.091 0.000 1.877 397 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 397 A C 2.560 180.317 177.584 0.290 0.000 1.186 397 A CA 1.767 53.869 52.037 0.108 0.000 0.620 397 A CB -0.693 18.383 19.000 0.126 0.000 0.822 397 A HN 0.379 nan 8.150 nan 0.000 0.443 398 A N -1.479 121.517 122.820 0.293 0.000 1.902 398 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 398 A C 2.153 179.912 177.584 0.293 0.000 1.181 398 A CA 1.734 54.023 52.037 0.419 0.000 0.623 398 A CB -0.883 18.349 19.000 0.386 0.000 0.818 398 A HN 0.755 nan 8.150 nan 0.000 0.443 399 Y N 0.654 121.013 120.300 0.098 0.000 2.165 399 Y HA -0.192 4.356 4.550 -0.004 0.000 0.286 399 Y C 1.914 177.861 175.900 0.078 0.000 1.155 399 Y CA 1.864 60.008 58.100 0.073 0.000 1.164 399 Y CB -0.369 38.105 38.460 0.023 0.000 0.978 399 Y HN 0.221 nan 8.280 nan 0.000 0.513 400 L N -0.729 120.496 121.223 0.005 0.000 2.093 400 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 400 L C 2.468 179.305 176.870 -0.054 0.000 1.085 400 L CA 1.015 55.793 54.840 -0.102 0.000 0.755 400 L CB -0.576 41.493 42.059 0.016 0.000 0.904 400 L HN 0.280 nan 8.230 nan 0.000 0.435 401 L N -0.875 120.377 121.223 0.049 0.000 2.093 401 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 401 L C 0.283 177.218 176.870 0.108 0.000 1.085 401 L CA 0.941 55.818 54.840 0.061 0.000 0.755 401 L CB -0.045 42.053 42.059 0.066 0.000 0.904 401 L HN 0.265 nan 8.230 nan 0.000 0.435 402 D N -1.890 118.565 120.400 0.092 0.000 2.362 402 D HA 0.081 4.719 4.640 -0.003 0.000 0.228 402 D C -2.048 174.304 176.300 0.087 0.000 1.326 402 D CA -1.034 53.046 54.000 0.134 0.000 0.927 402 D CB 1.100 41.980 40.800 0.133 0.000 1.501 402 D HN -0.207 nan 8.370 nan 0.000 0.519 403 P HA -0.061 nan 4.420 nan 0.000 0.222 403 P C 1.068 178.452 177.300 0.141 0.000 1.147 403 P CA 0.527 63.645 63.100 0.030 0.000 0.790 403 P CB 0.333 31.926 31.700 -0.179 0.000 0.780 404 A N -0.315 122.575 122.820 0.117 0.000 2.119 404 A HA -0.102 4.216 4.320 -0.003 0.000 0.216 404 A C 2.271 179.918 177.584 0.105 0.000 1.152 404 A CA 0.822 52.924 52.037 0.110 0.000 0.708 404 A CB -0.837 18.225 19.000 0.103 0.000 0.805 404 A HN 0.028 nan 8.150 nan 0.000 0.460 405 Q N -0.833 119.036 119.800 0.116 0.000 2.291 405 Q HA -0.042 4.296 4.340 -0.003 0.000 0.205 405 Q C 1.410 177.484 176.000 0.124 0.000 0.970 405 Q CA 0.988 56.857 55.803 0.110 0.000 0.876 405 Q CB -0.552 28.259 28.738 0.123 0.000 0.935 405 Q HN 0.971 nan 8.270 nan 0.000 0.455 406 G N 0.537 109.427 108.800 0.149 0.000 2.221 406 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.265 406 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.265 406 G C 0.108 175.103 174.900 0.158 0.000 1.041 406 G CA 0.338 45.525 45.100 0.145 0.000 0.807 406 G HN 0.222 nan 8.290 nan 0.000 0.502 407 V N 1.230 121.260 119.914 0.194 0.000 2.475 407 V HA 0.278 4.397 4.120 -0.003 0.000 0.292 407 V C 1.096 177.342 176.094 0.254 0.000 1.003 407 V CA 1.432 63.868 62.300 0.227 0.000 1.120 407 V CB 0.883 32.873 31.823 0.278 0.000 0.937 407 V HN 0.668 nan 8.190 nan 0.000 0.476 408 D N 1.634 122.185 120.400 0.251 0.000 2.556 408 D HA 0.203 4.841 4.640 -0.003 0.000 0.237 408 D C -0.239 176.250 176.300 0.315 0.000 1.296 408 D CA -0.276 53.894 54.000 0.282 0.000 0.807 408 D CB 0.391 41.296 40.800 0.175 0.000 1.084 408 D HN 0.631 nan 8.370 nan 0.000 0.510 409 D N -1.734 118.779 120.400 0.189 0.000 2.622 409 D HA 0.061 4.699 4.640 -0.003 0.000 0.255 409 D C 0.845 176.737 176.300 -0.681 0.000 1.246 409 D CA -0.850 52.989 54.000 -0.269 0.000 0.795 409 D CB 1.207 41.965 40.800 -0.071 0.000 1.369 409 D HN -0.222 nan 8.370 nan 0.000 0.425 410 V N 0.912 120.181 119.914 -1.076 0.000 2.324 410 V HA -0.238 3.880 4.120 -0.003 0.000 0.250 410 V C 2.633 178.585 176.094 -0.237 0.000 1.060 410 V CA 2.990 64.848 62.300 -0.737 0.000 1.042 410 V CB -1.144 30.367 31.823 -0.520 0.000 0.650 410 V HN 0.804 nan 8.190 nan 0.000 0.450 411 A N -0.124 122.624 122.820 -0.120 0.000 1.908 411 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 411 A C 2.438 180.057 177.584 0.058 0.000 1.181 411 A CA 2.233 54.282 52.037 0.019 0.000 0.627 411 A CB -0.816 18.211 19.000 0.045 0.000 0.818 411 A HN 0.605 nan 8.150 nan 0.000 0.445 412 A N -0.259 122.589 122.820 0.047 0.000 1.902 412 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 412 A C 2.497 180.176 177.584 0.158 0.000 1.181 412 A CA 2.118 54.217 52.037 0.102 0.000 0.623 412 A CB -0.963 18.106 19.000 0.114 0.000 0.818 412 A HN 1.049 nan 8.150 nan 0.000 0.443 413 A N -0.195 122.725 122.820 0.168 0.000 1.898 413 A HA 0.210 4.528 4.320 -0.003 0.000 0.216 413 A C 2.498 180.277 177.584 0.326 0.000 1.181 413 A CA 1.939 54.140 52.037 0.273 0.000 0.620 413 A CB -0.994 18.132 19.000 0.211 0.000 0.819 413 A HN 1.046 nan 8.150 nan 0.000 0.442 414 A N -0.330 122.607 122.820 0.194 0.000 1.933 414 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 414 A C 2.087 179.838 177.584 0.279 0.000 1.175 414 A CA 1.909 54.089 52.037 0.239 0.000 0.628 414 A CB -0.446 18.682 19.000 0.213 0.000 0.814 414 A HN 0.521 nan 8.150 nan 0.000 0.444 415 K N -0.859 119.668 120.400 0.213 0.000 2.280 415 K HA -0.069 4.249 4.320 -0.003 0.000 0.202 415 K C 1.866 178.554 176.600 0.145 0.000 1.047 415 K CA 1.291 57.676 56.287 0.162 0.000 0.942 415 K CB -0.241 32.330 32.500 0.118 0.000 0.739 415 K HN 0.554 nan 8.250 nan 0.000 0.457 416 M N 0.159 119.866 119.600 0.179 0.000 2.229 416 M HA -0.120 4.358 4.480 -0.003 0.000 0.264 416 M C 0.985 177.320 176.300 0.059 0.000 1.063 416 M CA 1.334 56.702 55.300 0.113 0.000 1.114 416 M CB 0.253 32.939 32.600 0.143 0.000 1.387 416 M HN -0.131 nan 8.290 nan 0.000 0.420 417 K N 0.470 120.948 120.400 0.130 0.000 2.576 417 K HA 0.133 4.451 4.320 -0.003 0.000 0.209 417 K C -0.041 176.642 176.600 0.138 0.000 1.049 417 K CA 0.118 56.464 56.287 0.098 0.000 1.140 417 K CB 0.589 33.175 32.500 0.144 0.000 0.871 417 K HN 0.237 nan 8.250 nan 0.000 0.479 418 Q N -0.931 118.944 119.800 0.126 0.000 2.481 418 Q HA -0.266 4.072 4.340 -0.003 0.000 0.272 418 Q C -0.689 175.398 176.000 0.145 0.000 1.157 418 Q CA 0.923 56.789 55.803 0.106 0.000 0.935 418 Q CB -3.005 25.770 28.738 0.063 0.000 1.338 418 Q HN 0.503 nan 8.270 nan 0.000 0.494 419 Y N 0.026 120.369 120.300 0.071 0.000 2.331 419 Y HA 0.362 4.913 4.550 0.001 0.000 0.338 419 Y C 0.740 176.676 175.900 0.060 0.000 0.976 419 Y CA -0.322 57.820 58.100 0.070 0.000 1.137 419 Y CB 0.986 39.504 38.460 0.096 0.000 1.172 419 Y HN 0.038 nan 8.280 nan 0.000 0.478 420 E N 3.718 123.830 120.200 -0.147 0.000 2.876 420 E HA 0.248 4.597 4.350 -0.003 0.000 0.208 420 E C 0.076 176.606 176.600 -0.117 0.000 0.981 420 E CA -0.137 56.238 56.400 -0.041 0.000 1.174 420 E CB 0.820 30.507 29.700 -0.022 0.000 1.047 420 E HN 0.654 nan 8.360 nan 0.000 0.477 421 A N 1.247 123.866 122.820 -0.336 0.000 2.648 421 A HA 0.319 4.637 4.320 -0.003 0.000 0.269 421 A C -0.037 177.584 177.584 0.061 0.000 1.392 421 A CA 0.018 51.939 52.037 -0.194 0.000 1.019 421 A CB 0.088 18.868 19.000 -0.367 0.000 1.009 421 A HN 0.111 nan 8.150 nan 0.000 0.565 422 V N -0.442 119.538 119.914 0.109 0.000 3.000 422 V HA 0.456 4.574 4.120 -0.003 0.000 0.300 422 V C -1.056 175.105 176.094 0.113 0.000 1.251 422 V CA -1.008 61.375 62.300 0.139 0.000 0.972 422 V CB 2.008 33.934 31.823 0.172 0.000 1.065 422 V HN 0.655 nan 8.190 nan 0.000 0.431 423 R N 5.070 125.654 120.500 0.140 0.000 2.500 423 R HA 0.559 4.897 4.340 -0.003 0.000 0.277 423 R C -2.576 173.790 176.300 0.109 0.000 1.026 423 R CA -1.665 54.481 56.100 0.077 0.000 1.058 423 R CB 0.958 31.242 30.300 -0.026 0.000 1.078 423 R HN 0.489 nan 8.270 nan 0.000 0.509 424 P HA 0.000 nan 4.420 nan 0.000 0.271 424 P C -0.259 177.043 177.300 0.004 0.000 1.218 424 P CA -0.093 63.029 63.100 0.037 0.000 0.780 424 P CB 0.625 32.336 31.700 0.019 0.000 0.901 425 D N 1.287 121.737 120.400 0.084 0.000 2.149 425 D HA -0.186 4.452 4.640 -0.003 0.000 0.198 425 D C 1.574 177.907 176.300 0.055 0.000 0.990 425 D CA 1.385 55.463 54.000 0.130 0.000 0.839 425 D CB -0.164 40.831 40.800 0.326 0.000 0.948 425 D HN 0.590 nan 8.370 nan 0.000 0.460 426 E N 0.363 120.602 120.200 0.064 0.000 2.118 426 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 426 E C 1.975 178.560 176.600 -0.024 0.000 0.992 426 E CA 1.007 57.437 56.400 0.050 0.000 0.804 426 E CB 0.036 29.763 29.700 0.045 0.000 0.741 426 E HN 0.185 nan 8.360 nan 0.000 0.458 427 A N 0.175 122.949 122.820 -0.076 0.000 1.933 427 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 427 A C 2.298 179.762 177.584 -0.199 0.000 1.175 427 A CA 1.422 53.393 52.037 -0.111 0.000 0.628 427 A CB -0.326 18.612 19.000 -0.103 0.000 0.814 427 A HN 0.215 nan 8.150 nan 0.000 0.444 428 V N -2.090 117.599 119.914 -0.375 0.000 2.379 428 V HA -0.160 3.958 4.120 -0.003 0.000 0.243 428 V C 2.113 177.918 176.094 -0.482 0.000 1.035 428 V CA 1.486 63.433 62.300 -0.587 0.000 1.035 428 V CB -0.961 30.152 31.823 -1.183 0.000 0.673 428 V HN 0.689 nan 8.190 nan 0.000 0.457 429 Y N 0.493 120.729 120.300 -0.107 0.000 2.500 429 Y HA 0.489 5.038 4.550 -0.002 0.000 0.270 429 Y C 1.638 177.519 175.900 -0.032 0.000 1.134 429 Y CA 0.391 58.461 58.100 -0.051 0.000 1.293 429 Y CB 0.069 38.516 38.460 -0.021 0.000 1.063 429 Y HN 0.373 nan 8.280 nan 0.000 0.534 430 G N 1.753 110.599 108.800 0.077 0.000 2.741 430 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.222 430 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.222 430 G C -0.806 174.135 174.900 0.068 0.000 1.364 430 G CA -0.221 44.909 45.100 0.049 0.000 0.866 430 G HN 0.379 nan 8.290 nan 0.000 0.555 431 K N -0.780 119.646 120.400 0.044 0.000 2.508 431 K HA 0.785 5.103 4.320 -0.003 0.000 0.260 431 K C 0.834 177.451 176.600 0.027 0.000 0.949 431 K CA 0.055 56.366 56.287 0.040 0.000 0.834 431 K CB 1.747 34.268 32.500 0.035 0.000 1.365 431 K HN 2.631 nan 8.250 nan 0.000 0.437 432 G N 1.098 109.911 108.800 0.022 0.000 2.550 432 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.277 432 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.277 432 G C 0.934 175.841 174.900 0.012 0.000 1.190 432 G CA 0.847 45.956 45.100 0.014 0.000 0.971 432 G HN 1.145 nan 8.290 nan 0.000 0.559 433 A N -0.446 122.380 122.820 0.009 0.000 2.024 433 A HA 0.036 4.354 4.320 -0.003 0.000 0.220 433 A C 2.136 179.726 177.584 0.011 0.000 1.164 433 A CA 2.438 54.480 52.037 0.008 0.000 0.643 433 A CB -0.383 18.620 19.000 0.006 0.000 0.806 433 A HN 0.675 nan 8.150 nan 0.000 0.451 434 K N -0.644 119.765 120.400 0.015 0.000 2.487 434 K HA 0.020 4.338 4.320 -0.003 0.000 0.192 434 K C 0.817 177.434 176.600 0.029 0.000 1.027 434 K CA -0.137 56.161 56.287 0.018 0.000 1.054 434 K CB 0.013 32.522 32.500 0.015 0.000 0.824 434 K HN 0.368 nan 8.250 nan 0.000 0.510 435 R N 1.734 122.253 120.500 0.032 0.000 2.640 435 R HA 0.149 4.487 4.340 -0.003 0.000 0.270 435 R C -0.940 175.390 176.300 0.049 0.000 1.024 435 R CA 0.602 56.731 56.100 0.047 0.000 1.085 435 R CB 0.298 30.615 30.300 0.028 0.000 0.963 435 R HN 0.116 nan 8.270 nan 0.000 0.426 436 A N 2.721 125.592 122.820 0.085 0.000 2.586 436 A HA 0.342 4.660 4.320 -0.003 0.000 0.298 436 A C -1.607 176.075 177.584 0.163 0.000 1.013 436 A CA -0.708 51.378 52.037 0.082 0.000 0.707 436 A CB 0.859 19.893 19.000 0.057 0.000 1.276 436 A HN 0.462 nan 8.150 nan 0.000 0.414 437 V N 3.029 123.023 119.914 0.134 0.000 2.488 437 V HA 0.376 4.494 4.120 -0.003 0.000 0.277 437 V C -1.648 174.532 176.094 0.143 0.000 1.046 437 V CA -0.674 61.750 62.300 0.207 0.000 0.986 437 V CB 0.536 32.435 31.823 0.128 0.000 0.989 437 V HN 0.831 nan 8.190 nan 0.000 0.475 438 P HA 0.171 nan 4.420 nan 0.000 0.274 438 P C -0.279 177.040 177.300 0.033 0.000 1.260 438 P CA -0.525 62.596 63.100 0.036 0.000 0.793 438 P CB 0.404 32.082 31.700 -0.037 0.000 1.048 439 D N 0.139 120.543 120.400 0.007 0.000 2.378 439 D HA -0.056 4.582 4.640 -0.003 0.000 0.238 439 D C 1.283 177.576 176.300 -0.012 0.000 1.180 439 D CA 0.097 54.100 54.000 0.005 0.000 0.895 439 D CB 0.449 41.247 40.800 -0.003 0.000 1.192 439 D HN 0.501 nan 8.370 nan 0.000 0.438 440 E N 0.868 121.062 120.200 -0.010 0.000 2.086 440 E HA -0.200 4.149 4.350 -0.003 0.000 0.200 440 E C -0.928 175.591 176.600 -0.135 0.000 1.012 440 E CA 1.379 57.743 56.400 -0.060 0.000 0.812 440 E CB -0.440 29.255 29.700 -0.008 0.000 0.743 440 E HN 0.258 nan 8.360 nan 0.000 0.453 441 P HA -0.192 nan 4.420 nan 0.000 0.214 441 P C 1.491 178.760 177.300 -0.052 0.000 1.163 441 P CA 1.403 64.478 63.100 -0.041 0.000 0.889 441 P CB 0.009 31.697 31.700 -0.020 0.000 0.790 442 V N -0.724 119.155 119.914 -0.059 0.000 2.307 442 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 442 V C 2.420 178.459 176.094 -0.091 0.000 1.045 442 V CA 1.586 63.846 62.300 -0.067 0.000 1.024 442 V CB -1.318 30.460 31.823 -0.075 0.000 0.651 442 V HN 0.046 nan 8.190 nan 0.000 0.449 443 L N 1.086 122.251 121.223 -0.097 0.000 2.017 443 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 443 L C 2.452 179.204 176.870 -0.196 0.000 1.073 443 L CA 2.438 57.240 54.840 -0.062 0.000 0.745 443 L CB -0.976 41.089 42.059 0.010 0.000 0.894 443 L HN 0.211 nan 8.230 nan 0.000 0.432 444 A N -0.797 121.715 122.820 -0.514 0.000 1.902 444 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 444 A C 2.351 179.527 177.584 -0.681 0.000 1.181 444 A CA 1.881 53.335 52.037 -0.972 0.000 0.623 444 A CB -0.783 17.520 19.000 -1.162 0.000 0.818 444 A HN 0.650 nan 8.150 nan 0.000 0.443 445 E N -1.442 118.563 120.200 -0.325 0.000 2.106 445 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 445 E C 1.881 178.415 176.600 -0.109 0.000 0.984 445 E CA 1.217 57.514 56.400 -0.172 0.000 0.806 445 E CB -0.214 29.547 29.700 0.102 0.000 0.750 445 E HN 0.781 nan 8.360 nan 0.000 0.458 446 H N 0.616 119.587 119.070 -0.165 0.000 2.321 446 H HA -0.052 4.501 4.556 -0.004 0.000 0.300 446 H C 1.966 177.244 175.328 -0.082 0.000 1.087 446 H CA 1.827 57.804 56.048 -0.119 0.000 1.319 446 H CB -0.220 29.448 29.762 -0.156 0.000 1.379 446 H HN 0.147 nan 8.280 nan 0.000 0.501 447 L N -0.648 120.488 121.223 -0.144 0.000 2.083 447 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 447 L C 2.516 179.303 176.870 -0.137 0.000 1.083 447 L CA 1.027 55.793 54.840 -0.123 0.000 0.752 447 L CB -0.500 41.608 42.059 0.081 0.000 0.899 447 L HN 0.206 nan 8.230 nan 0.000 0.433 448 V N -0.073 119.714 119.914 -0.212 0.000 2.358 448 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 448 V C 2.627 178.662 176.094 -0.099 0.000 1.047 448 V CA 1.626 63.804 62.300 -0.203 0.000 1.035 448 V CB -0.581 30.975 31.823 -0.444 0.000 0.658 448 V HN 0.403 nan 8.190 nan 0.000 0.452 449 R N -0.139 120.308 120.500 -0.088 0.000 2.096 449 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 449 R C 2.419 178.707 176.300 -0.021 0.000 1.127 449 R CA 1.245 57.344 56.100 -0.002 0.000 0.968 449 R CB -0.242 30.078 30.300 0.033 0.000 0.861 449 R HN 0.496 nan 8.270 nan 0.000 0.440 450 K N 0.101 120.416 120.400 -0.141 0.000 2.057 450 K HA -0.051 4.268 4.320 -0.003 0.000 0.206 450 K C 2.152 178.721 176.600 -0.052 0.000 1.050 450 K CA 1.248 57.445 56.287 -0.150 0.000 0.935 450 K CB -0.101 32.237 32.500 -0.271 0.000 0.715 450 K HN 0.121 nan 8.250 nan 0.000 0.439 451 A N 1.634 124.440 122.820 -0.024 0.000 1.902 451 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 451 A C 2.378 180.010 177.584 0.080 0.000 1.181 451 A CA 1.867 53.928 52.037 0.040 0.000 0.623 451 A CB -0.591 18.425 19.000 0.026 0.000 0.818 451 A HN 0.333 nan 8.150 nan 0.000 0.443 452 A N -0.170 122.688 122.820 0.062 0.000 1.933 452 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 452 A C 2.490 180.141 177.584 0.112 0.000 1.175 452 A CA 2.017 54.131 52.037 0.128 0.000 0.628 452 A CB -0.956 18.126 19.000 0.137 0.000 0.814 452 A HN 1.022 nan 8.150 nan 0.000 0.444 453 A N 0.076 122.889 122.820 -0.011 0.000 1.877 453 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 453 A C 2.113 179.578 177.584 -0.199 0.000 1.186 453 A CA 1.534 53.374 52.037 -0.328 0.000 0.620 453 A CB -0.627 18.223 19.000 -0.251 0.000 0.822 453 A HN 0.494 nan 8.150 nan 0.000 0.443 454 I N -1.777 118.783 120.570 -0.016 0.000 2.179 454 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 454 I C 2.534 178.734 176.117 0.138 0.000 1.088 454 I CA 1.492 62.843 61.300 0.086 0.000 1.357 454 I CB -0.380 37.722 38.000 0.170 0.000 1.051 454 I HN 0.707 nan 8.210 nan 0.000 0.409 455 W N 2.174 123.456 121.300 -0.029 0.000 2.335 455 W HA -0.304 4.351 4.660 -0.008 0.000 0.311 455 W C 2.444 178.929 176.519 -0.058 0.000 1.213 455 W CA 2.146 59.478 57.345 -0.022 0.000 1.274 455 W CB -0.004 29.462 29.460 0.009 0.000 1.148 455 W HN 0.182 nan 8.180 nan 0.000 0.498 456 E N 0.559 120.772 120.200 0.022 0.000 2.107 456 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 456 E C 2.190 178.711 176.600 -0.130 0.000 0.982 456 E CA 1.531 57.876 56.400 -0.091 0.000 0.809 456 E CB -0.861 28.822 29.700 -0.028 0.000 0.756 456 E HN 0.338 nan 8.360 nan 0.000 0.459 457 L N 0.490 121.633 121.223 -0.134 0.000 2.418 457 L HA 0.063 4.401 4.340 -0.003 0.000 0.218 457 L C 2.467 179.326 176.870 -0.018 0.000 1.125 457 L CA 0.799 55.631 54.840 -0.013 0.000 0.835 457 L CB -0.371 41.663 42.059 -0.042 0.000 0.953 457 L HN 0.261 nan 8.230 nan 0.000 0.454 458 E N 1.134 121.170 120.200 -0.273 0.000 2.049 458 E HA -0.326 4.022 4.350 -0.003 0.000 0.198 458 E C 2.324 178.632 176.600 -0.486 0.000 1.007 458 E CA 1.712 57.664 56.400 -0.746 0.000 0.809 458 E CB -0.007 29.199 29.700 -0.824 0.000 0.749 458 E HN 0.319 nan 8.360 nan 0.000 0.450 459 R N 0.177 120.490 120.500 -0.311 0.000 2.082 459 R HA -0.117 4.222 4.340 -0.003 0.000 0.234 459 R C -0.574 175.675 176.300 -0.086 0.000 1.136 459 R CA 2.234 58.214 56.100 -0.200 0.000 0.935 459 R CB -1.044 29.147 30.300 -0.181 0.000 0.842 459 R HN 0.311 nan 8.270 nan 0.000 0.430 460 P HA -0.160 nan 4.420 nan 0.000 0.217 460 P C 1.093 178.402 177.300 0.014 0.000 1.150 460 P CA 1.369 64.470 63.100 0.003 0.000 0.832 460 P CB -0.197 31.518 31.700 0.026 0.000 0.787 461 F N -0.058 119.878 119.950 -0.024 0.000 2.146 461 F HA -0.071 4.453 4.527 -0.005 0.000 0.298 461 F C 2.645 178.484 175.800 0.064 0.000 1.096 461 F CA 1.193 59.237 58.000 0.074 0.000 1.275 461 F CB -1.293 37.854 39.000 0.245 0.000 1.008 461 F HN -0.256 nan 8.300 nan 0.000 0.480 462 L N -0.539 120.778 121.223 0.157 0.000 2.083 462 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 462 L C 2.079 178.969 176.870 0.033 0.000 1.083 462 L CA 1.175 56.066 54.840 0.085 0.000 0.752 462 L CB -0.658 41.376 42.059 -0.041 0.000 0.899 462 L HN 0.064 nan 8.230 nan 0.000 0.433 463 D N -0.119 120.278 120.400 -0.005 0.000 2.097 463 D HA -0.236 4.402 4.640 -0.003 0.000 0.195 463 D C 2.042 178.328 176.300 -0.024 0.000 0.989 463 D CA 1.301 55.288 54.000 -0.023 0.000 0.827 463 D CB -0.013 40.764 40.800 -0.037 0.000 0.966 463 D HN 0.349 nan 8.370 nan 0.000 0.456 464 E N 0.130 120.306 120.200 -0.040 0.000 2.106 464 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 464 E C 2.330 178.913 176.600 -0.028 0.000 0.984 464 E CA 0.360 56.726 56.400 -0.057 0.000 0.806 464 E CB -0.065 29.562 29.700 -0.122 0.000 0.750 464 E HN 0.201 nan 8.360 nan 0.000 0.458 465 L N 0.440 121.671 121.223 0.013 0.000 2.012 465 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 465 L C 2.832 179.706 176.870 0.007 0.000 1.073 465 L CA 1.434 56.295 54.840 0.034 0.000 0.748 465 L CB -0.400 41.718 42.059 0.099 0.000 0.891 465 L HN 0.107 nan 8.230 nan 0.000 0.431 466 R N 0.603 121.107 120.500 0.006 0.000 2.091 466 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 466 R C 2.311 178.594 176.300 -0.028 0.000 1.136 466 R CA 1.595 57.690 56.100 -0.009 0.000 0.959 466 R CB -0.328 29.968 30.300 -0.008 0.000 0.856 466 R HN 0.201 nan 8.270 nan 0.000 0.437 467 R N -0.174 120.310 120.500 -0.028 0.000 2.120 467 R HA -0.031 4.307 4.340 -0.003 0.000 0.234 467 R C 1.160 177.433 176.300 -0.044 0.000 1.123 467 R CA 1.439 57.520 56.100 -0.032 0.000 0.975 467 R CB -0.303 29.980 30.300 -0.029 0.000 0.866 467 R HN 0.282 nan 8.270 nan 0.000 0.446 468 N N 0.818 119.486 118.700 -0.055 0.000 2.461 468 N HA -0.038 4.700 4.740 -0.003 0.000 0.188 468 N C -0.499 174.948 175.510 -0.104 0.000 1.134 468 N CA 0.350 53.350 53.050 -0.082 0.000 0.878 468 N CB 0.248 38.679 38.487 -0.094 0.000 0.972 468 N HN 0.192 nan 8.380 nan 0.000 0.456 469 E N -0.548 119.589 120.200 -0.105 0.000 2.513 469 E HA -0.263 4.085 4.350 -0.003 0.000 0.257 469 E C -0.214 176.325 176.600 -0.102 0.000 1.098 469 E CA 0.295 56.592 56.400 -0.172 0.000 0.752 469 E CB -1.524 27.942 29.700 -0.391 0.000 1.324 469 E HN 0.537 nan 8.360 nan 0.000 0.403 470 Q N -0.512 119.276 119.800 -0.020 0.000 2.171 470 Q HA -0.012 4.327 4.340 -0.003 0.000 0.218 470 Q C 1.409 177.442 176.000 0.054 0.000 0.822 470 Q CA 0.295 56.121 55.803 0.039 0.000 0.987 470 Q CB 0.471 29.224 28.738 0.026 0.000 1.144 470 Q HN 0.378 nan 8.270 nan 0.000 0.494 471 D N 1.263 121.688 120.400 0.042 0.000 2.123 471 D HA -0.227 4.411 4.640 -0.003 0.000 0.196 471 D C 1.527 177.863 176.300 0.060 0.000 0.992 471 D CA 1.079 55.112 54.000 0.056 0.000 0.833 471 D CB -0.095 40.728 40.800 0.038 0.000 0.954 471 D HN 0.172 nan 8.370 nan 0.000 0.455 472 R N -0.371 120.164 120.500 0.059 0.000 2.148 472 R HA 0.036 4.374 4.340 -0.003 0.000 0.223 472 R C 2.433 178.769 176.300 0.059 0.000 1.088 472 R CA 0.252 56.386 56.100 0.057 0.000 0.985 472 R CB -0.305 30.033 30.300 0.062 0.000 0.880 472 R HN 0.149 nan 8.270 nan 0.000 0.451 473 L N 1.007 122.274 121.223 0.072 0.000 2.083 473 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 473 L C 1.920 178.821 176.870 0.052 0.000 1.083 473 L CA 1.531 56.408 54.840 0.062 0.000 0.752 473 L CB -0.374 41.728 42.059 0.072 0.000 0.899 473 L HN 0.137 nan 8.230 nan 0.000 0.433 474 L N -1.754 119.505 121.223 0.059 0.000 2.049 474 L HA -0.025 4.313 4.340 -0.003 0.000 0.203 474 L C 2.217 179.110 176.870 0.039 0.000 1.074 474 L CA 1.633 56.505 54.840 0.053 0.000 0.749 474 L CB -0.578 41.528 42.059 0.079 0.000 0.907 474 L HN 0.030 nan 8.230 nan 0.000 0.439 475 V N -0.197 119.748 119.914 0.051 0.000 2.453 475 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 475 V C 2.128 178.236 176.094 0.023 0.000 1.048 475 V CA 1.913 64.237 62.300 0.040 0.000 1.049 475 V CB -0.619 31.234 31.823 0.049 0.000 0.672 475 V HN 0.511 nan 8.190 nan 0.000 0.457 476 E N -1.089 119.125 120.200 0.024 0.000 2.460 476 E HA 0.135 4.483 4.350 -0.003 0.000 0.200 476 E C 1.518 178.124 176.600 0.010 0.000 1.011 476 E CA 0.121 56.530 56.400 0.015 0.000 0.912 476 E CB 0.684 30.394 29.700 0.018 0.000 0.953 476 E HN 0.427 nan 8.360 nan 0.000 0.494 477 L N 0.268 121.499 121.223 0.015 0.000 2.919 477 L HA 0.112 4.450 4.340 -0.003 0.000 0.169 477 L C 1.822 178.697 176.870 0.008 0.000 1.228 477 L CA 0.568 55.415 54.840 0.011 0.000 0.862 477 L CB 0.242 42.311 42.059 0.017 0.000 1.313 477 L HN -0.218 nan 8.230 nan 0.000 0.526 478 E N 0.106 120.317 120.200 0.018 0.000 2.051 478 E HA -0.253 4.095 4.350 -0.003 0.000 0.192 478 E C 2.020 178.610 176.600 -0.017 0.000 0.991 478 E CA 1.580 57.989 56.400 0.014 0.000 0.799 478 E CB -0.271 29.454 29.700 0.041 0.000 0.748 478 E HN 0.599 nan 8.360 nan 0.000 0.449 479 Q N -0.234 119.551 119.800 -0.025 0.000 2.050 479 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 479 Q C -0.542 175.434 176.000 -0.040 0.000 0.980 479 Q CA 1.450 57.225 55.803 -0.046 0.000 0.840 479 Q CB -0.807 27.905 28.738 -0.043 0.000 0.898 479 Q HN 0.232 nan 8.270 nan 0.000 0.424 480 P HA -0.151 nan 4.420 nan 0.000 0.219 480 P C 1.197 178.480 177.300 -0.029 0.000 1.150 480 P CA 0.822 63.906 63.100 -0.028 0.000 0.814 480 P CB 0.035 31.724 31.700 -0.019 0.000 0.787 481 L N -0.514 120.694 121.223 -0.026 0.000 2.083 481 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 481 L C 2.392 179.243 176.870 -0.032 0.000 1.083 481 L CA 1.886 56.709 54.840 -0.029 0.000 0.752 481 L CB -1.562 40.483 42.059 -0.024 0.000 0.899 481 L HN -0.096 nan 8.230 nan 0.000 0.433 482 S N -1.237 114.441 115.700 -0.036 0.000 2.374 482 S HA -0.235 4.234 4.470 -0.003 0.000 0.227 482 S C 2.107 176.688 174.600 -0.031 0.000 1.037 482 S CA 1.882 60.059 58.200 -0.039 0.000 1.024 482 S CB -0.421 62.737 63.200 -0.069 0.000 0.861 482 S HN 0.673 nan 8.310 nan 0.000 0.456 483 S N 0.947 116.623 115.700 -0.040 0.000 2.402 483 S HA 0.081 4.549 4.470 -0.003 0.000 0.229 483 S C 1.734 176.324 174.600 -0.017 0.000 1.021 483 S CA 1.249 59.426 58.200 -0.040 0.000 0.974 483 S CB -0.360 62.810 63.200 -0.050 0.000 0.800 483 S HN 0.542 nan 8.310 nan 0.000 0.484 484 I N 1.243 121.804 120.570 -0.015 0.000 2.286 484 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 484 I C 1.951 178.079 176.117 0.018 0.000 1.104 484 I CA 1.009 62.306 61.300 -0.005 0.000 1.397 484 I CB -0.352 37.635 38.000 -0.022 0.000 1.072 484 I HN 0.228 nan 8.210 nan 0.000 0.417 485 L N 0.606 121.838 121.223 0.014 0.000 2.131 485 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 485 L C 2.851 179.838 176.870 0.194 0.000 1.092 485 L CA 1.180 56.066 54.840 0.076 0.000 0.759 485 L CB -0.727 41.375 42.059 0.072 0.000 0.903 485 L HN 0.238 nan 8.230 nan 0.000 0.435 486 A N 0.108 123.003 122.820 0.125 0.000 1.902 486 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 486 A C 2.183 179.877 177.584 0.183 0.000 1.181 486 A CA 1.640 53.761 52.037 0.140 0.000 0.623 486 A CB -0.380 18.631 19.000 0.018 0.000 0.818 486 A HN 0.467 nan 8.150 nan 0.000 0.443 487 E N -0.636 119.635 120.200 0.119 0.000 2.072 487 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 487 E C 2.101 178.803 176.600 0.170 0.000 0.985 487 E CA 1.435 57.910 56.400 0.126 0.000 0.801 487 E CB -0.306 29.425 29.700 0.052 0.000 0.750 487 E HN 0.671 nan 8.360 nan 0.000 0.452 488 M N 0.728 120.433 119.600 0.175 0.000 2.086 488 M HA -0.187 4.291 4.480 -0.003 0.000 0.261 488 M C 2.119 178.595 176.300 0.294 0.000 1.067 488 M CA 1.601 57.026 55.300 0.208 0.000 1.116 488 M CB -0.212 32.520 32.600 0.220 0.000 1.348 488 M HN 0.043 nan 8.290 nan 0.000 0.407 489 E N -0.198 120.250 120.200 0.414 0.000 2.077 489 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 489 E C 1.826 178.759 176.600 0.555 0.000 0.989 489 E CA 1.325 58.023 56.400 0.496 0.000 0.800 489 E CB -0.285 29.802 29.700 0.644 0.000 0.746 489 E HN 0.394 nan 8.360 nan 0.000 0.452 490 F N 1.527 121.671 119.950 0.323 0.000 2.171 490 F HA -0.125 4.401 4.527 -0.003 0.000 0.300 490 F C 2.168 177.996 175.800 0.047 0.000 1.090 490 F CA 1.248 59.315 58.000 0.112 0.000 1.293 490 F CB -0.386 38.561 39.000 -0.089 0.000 1.013 490 F HN -0.063 nan 8.300 nan 0.000 0.486 491 A N 0.295 123.089 122.820 -0.044 0.000 1.877 491 A HA 0.267 4.585 4.320 -0.003 0.000 0.216 491 A C 1.720 179.210 177.584 -0.157 0.000 1.186 491 A CA 1.379 53.292 52.037 -0.207 0.000 0.620 491 A CB -1.557 17.337 19.000 -0.178 0.000 0.822 491 A HN 1.032 nan 8.150 nan 0.000 0.443 492 G N -2.607 106.144 108.800 -0.081 0.000 2.855 492 G HA2 0.026 3.984 3.960 -0.003 0.000 0.352 492 G HA3 0.026 3.984 3.960 -0.003 0.000 0.352 492 G C -0.489 174.296 174.900 -0.191 0.000 1.415 492 G CA -0.332 44.569 45.100 -0.332 0.000 0.871 492 G HN 1.197 nan 8.290 nan 0.000 0.543 493 V N 0.440 120.243 119.914 -0.184 0.000 2.540 493 V HA 0.610 4.729 4.120 -0.003 0.000 0.302 493 V C 0.390 176.467 176.094 -0.028 0.000 1.035 493 V CA -0.700 61.581 62.300 -0.033 0.000 0.873 493 V CB 1.753 33.622 31.823 0.077 0.000 0.992 493 V HN 1.017 nan 8.190 nan 0.000 0.428 494 K N 3.433 123.827 120.400 -0.010 0.000 2.298 494 K HA 0.487 4.805 4.320 -0.003 0.000 0.280 494 K C -0.935 175.646 176.600 -0.033 0.000 1.032 494 K CA 0.074 56.339 56.287 -0.037 0.000 0.958 494 K CB 1.067 33.544 32.500 -0.039 0.000 0.978 494 K HN 0.461 nan 8.250 nan 0.000 0.472 495 V N 4.011 123.863 119.914 -0.104 0.000 2.495 495 V HA 0.170 4.289 4.120 -0.003 0.000 0.298 495 V C -0.587 175.421 176.094 -0.142 0.000 1.031 495 V CA -0.891 61.284 62.300 -0.209 0.000 0.871 495 V CB 1.660 33.320 31.823 -0.271 0.000 0.988 495 V HN 0.814 nan 8.190 nan 0.000 0.432 496 D N 3.282 123.597 120.400 -0.141 0.000 2.483 496 D HA 0.076 4.714 4.640 -0.003 0.000 0.220 496 D C 1.535 177.775 176.300 -0.100 0.000 1.173 496 D CA 0.232 54.180 54.000 -0.087 0.000 0.964 496 D CB 1.174 41.940 40.800 -0.057 0.000 1.046 496 D HN 0.762 nan 8.370 nan 0.000 0.517 497 T N 0.689 115.190 114.554 -0.088 0.000 2.833 497 T HA -0.167 4.181 4.350 -0.003 0.000 0.269 497 T C 1.634 176.298 174.700 -0.060 0.000 1.054 497 T CA 0.872 62.925 62.100 -0.078 0.000 1.135 497 T CB 0.044 68.875 68.868 -0.062 0.000 0.869 497 T HN 0.264 nan 8.240 nan 0.000 0.466 498 K N 0.500 120.870 120.400 -0.049 0.000 2.148 498 K HA 0.039 4.357 4.320 -0.003 0.000 0.204 498 K C 2.628 179.203 176.600 -0.042 0.000 1.050 498 K CA 1.008 57.272 56.287 -0.039 0.000 0.942 498 K CB -0.143 32.339 32.500 -0.031 0.000 0.724 498 K HN 0.217 nan 8.250 nan 0.000 0.446 499 R N 1.562 122.032 120.500 -0.049 0.000 2.075 499 R HA -0.016 4.322 4.340 -0.003 0.000 0.232 499 R C 2.070 178.336 176.300 -0.056 0.000 1.126 499 R CA 1.078 57.147 56.100 -0.051 0.000 0.963 499 R CB -0.508 29.760 30.300 -0.054 0.000 0.858 499 R HN 0.102 nan 8.270 nan 0.000 0.435 500 L N 0.273 121.456 121.223 -0.067 0.000 2.017 500 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 500 L C 2.237 179.081 176.870 -0.044 0.000 1.073 500 L CA 1.864 56.667 54.840 -0.061 0.000 0.745 500 L CB -0.429 41.583 42.059 -0.078 0.000 0.894 500 L HN 0.373 nan 8.230 nan 0.000 0.432 501 E N -0.673 119.501 120.200 -0.043 0.000 2.077 501 E HA -0.302 4.046 4.350 -0.003 0.000 0.193 501 E C 2.096 178.677 176.600 -0.032 0.000 0.989 501 E CA 1.200 57.579 56.400 -0.035 0.000 0.800 501 E CB -0.047 29.634 29.700 -0.032 0.000 0.746 501 E HN 0.313 nan 8.360 nan 0.000 0.452 502 Q N 0.676 120.456 119.800 -0.034 0.000 2.079 502 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 502 Q C 1.964 177.944 176.000 -0.034 0.000 0.974 502 Q CA 1.530 57.314 55.803 -0.032 0.000 0.840 502 Q CB -0.061 28.657 28.738 -0.032 0.000 0.898 502 Q HN 0.270 nan 8.270 nan 0.000 0.430 503 M N -1.121 118.456 119.600 -0.039 0.000 2.159 503 M HA -0.072 4.406 4.480 -0.003 0.000 0.263 503 M C 2.008 178.288 176.300 -0.033 0.000 1.063 503 M CA 1.483 56.759 55.300 -0.039 0.000 1.110 503 M CB -0.570 32.005 32.600 -0.042 0.000 1.374 503 M HN 0.413 nan 8.290 nan 0.000 0.411 504 G N 0.834 109.616 108.800 -0.030 0.000 2.422 504 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 504 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 504 G C 1.619 176.500 174.900 -0.030 0.000 1.146 504 G CA 0.761 45.844 45.100 -0.029 0.000 0.769 504 G HN 0.415 nan 8.290 nan 0.000 0.547 505 K N 0.472 120.855 120.400 -0.028 0.000 2.026 505 K HA -0.057 4.261 4.320 -0.003 0.000 0.208 505 K C 2.424 179.008 176.600 -0.026 0.000 1.048 505 K CA 1.367 57.639 56.287 -0.025 0.000 0.929 505 K CB -0.206 32.281 32.500 -0.022 0.000 0.713 505 K HN 0.386 nan 8.250 nan 0.000 0.439 506 E N 1.083 121.266 120.200 -0.028 0.000 2.110 506 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 506 E C 2.127 178.706 176.600 -0.034 0.000 0.988 506 E CA 0.900 57.284 56.400 -0.028 0.000 0.804 506 E CB -0.135 29.548 29.700 -0.029 0.000 0.745 506 E HN 0.228 nan 8.360 nan 0.000 0.458 507 L N 0.566 121.764 121.223 -0.042 0.000 2.056 507 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 507 L C 2.598 179.429 176.870 -0.065 0.000 1.078 507 L CA 0.857 55.662 54.840 -0.059 0.000 0.749 507 L CB -0.450 41.572 42.059 -0.061 0.000 0.901 507 L HN 0.152 nan 8.230 nan 0.000 0.433 508 A N -0.322 122.469 122.820 -0.048 0.000 1.978 508 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 508 A C 2.258 179.824 177.584 -0.031 0.000 1.170 508 A CA 1.945 53.958 52.037 -0.040 0.000 0.636 508 A CB -0.442 18.541 19.000 -0.028 0.000 0.810 508 A HN 0.521 nan 8.150 nan 0.000 0.448 509 E N -0.371 119.813 120.200 -0.028 0.000 2.028 509 E HA -0.221 4.128 4.350 -0.003 0.000 0.190 509 E C 2.161 178.747 176.600 -0.022 0.000 0.984 509 E CA 1.149 57.538 56.400 -0.019 0.000 0.800 509 E CB -0.218 29.473 29.700 -0.015 0.000 0.758 509 E HN 0.747 nan 8.360 nan 0.000 0.448 510 Q N 0.202 119.982 119.800 -0.034 0.000 2.096 510 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 510 Q C 2.350 178.312 176.000 -0.064 0.000 0.982 510 Q CA 1.296 57.073 55.803 -0.043 0.000 0.850 510 Q CB -0.152 28.550 28.738 -0.061 0.000 0.901 510 Q HN 0.253 nan 8.270 nan 0.000 0.422 511 L N 0.446 121.618 121.223 -0.084 0.000 2.079 511 L HA -0.097 4.241 4.340 -0.003 0.000 0.210 511 L C 2.114 178.992 176.870 0.014 0.000 1.081 511 L CA 2.121 56.916 54.840 -0.075 0.000 0.752 511 L CB -0.962 41.022 42.059 -0.126 0.000 0.896 511 L HN 0.222 nan 8.230 nan 0.000 0.433 512 G N -2.368 106.431 108.800 -0.001 0.000 2.402 512 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 512 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 512 G C 1.457 176.351 174.900 -0.010 0.000 1.162 512 G CA 1.119 46.223 45.100 0.007 0.000 0.777 512 G HN 0.410 nan 8.290 nan 0.000 0.539 513 T N 0.920 115.468 114.554 -0.009 0.000 2.708 513 T HA -0.110 4.239 4.350 -0.003 0.000 0.266 513 T C 2.568 177.256 174.700 -0.021 0.000 1.037 513 T CA 1.325 63.420 62.100 -0.008 0.000 1.146 513 T CB -0.288 68.582 68.868 0.004 0.000 0.865 513 T HN 0.063 nan 8.240 nan 0.000 0.435 514 V N 1.521 121.428 119.914 -0.011 0.000 2.358 514 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 514 V C 2.538 178.561 176.094 -0.119 0.000 1.047 514 V CA 1.915 64.211 62.300 -0.007 0.000 1.035 514 V CB -0.649 31.199 31.823 0.043 0.000 0.658 514 V HN 0.571 nan 8.190 nan 0.000 0.452 515 E N -0.110 120.002 120.200 -0.147 0.000 2.058 515 E HA -0.291 4.058 4.350 -0.003 0.000 0.194 515 E C 2.277 178.458 176.600 -0.699 0.000 0.997 515 E CA 1.565 57.660 56.400 -0.507 0.000 0.801 515 E CB -0.082 29.435 29.700 -0.304 0.000 0.746 515 E HN 0.543 nan 8.360 nan 0.000 0.450 516 Q N 0.148 119.764 119.800 -0.307 0.000 2.119 516 Q HA -0.150 4.188 4.340 -0.003 0.000 0.201 516 Q C 2.226 178.167 176.000 -0.099 0.000 0.972 516 Q CA 1.162 56.883 55.803 -0.136 0.000 0.847 516 Q CB -0.374 28.364 28.738 -0.001 0.000 0.903 516 Q HN 0.118 nan 8.270 nan 0.000 0.433 517 R N 1.138 121.578 120.500 -0.099 0.000 2.120 517 R HA -0.011 4.327 4.340 -0.003 0.000 0.234 517 R C 1.981 178.253 176.300 -0.046 0.000 1.123 517 R CA 1.032 57.108 56.100 -0.039 0.000 0.975 517 R CB -0.534 29.757 30.300 -0.014 0.000 0.866 517 R HN 0.280 nan 8.270 nan 0.000 0.446 518 I N -0.550 119.920 120.570 -0.167 0.000 2.286 518 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 518 I C 1.440 177.570 176.117 0.022 0.000 1.104 518 I CA 0.888 62.106 61.300 -0.136 0.000 1.397 518 I CB -0.309 37.486 38.000 -0.341 0.000 1.072 518 I HN 0.105 nan 8.210 nan 0.000 0.417 519 Y N 0.923 121.224 120.300 0.001 0.000 2.242 519 Y HA -0.211 4.337 4.550 -0.003 0.000 0.291 519 Y C 2.555 178.492 175.900 0.061 0.000 1.137 519 Y CA 0.908 59.041 58.100 0.055 0.000 1.181 519 Y CB -0.903 37.555 38.460 -0.003 0.000 0.989 519 Y HN 0.258 nan 8.280 nan 0.000 0.527 520 E N 0.358 120.667 120.200 0.182 0.000 2.051 520 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 520 E C 1.964 178.631 176.600 0.111 0.000 0.991 520 E CA 1.219 57.691 56.400 0.120 0.000 0.799 520 E CB -0.296 29.451 29.700 0.079 0.000 0.748 520 E HN 0.422 nan 8.360 nan 0.000 0.449 521 L N 0.059 121.351 121.223 0.116 0.000 2.217 521 L HA -0.049 4.289 4.340 -0.003 0.000 0.211 521 L C 2.406 179.349 176.870 0.121 0.000 1.107 521 L CA 0.790 55.718 54.840 0.148 0.000 0.783 521 L CB -0.173 41.996 42.059 0.183 0.000 0.919 521 L HN 0.194 nan 8.230 nan 0.000 0.442 522 A N -0.545 122.339 122.820 0.106 0.000 2.132 522 A HA 0.258 4.576 4.320 -0.003 0.000 0.213 522 A C 1.799 179.402 177.584 0.032 0.000 1.154 522 A CA 0.749 52.806 52.037 0.034 0.000 0.753 522 A CB -0.317 18.755 19.000 0.121 0.000 0.826 522 A HN 0.465 nan 8.150 nan 0.000 0.469 523 G N -0.791 108.057 108.800 0.080 0.000 2.160 523 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.251 523 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.251 523 G C -0.069 174.858 174.900 0.046 0.000 1.008 523 G CA 0.943 46.075 45.100 0.054 0.000 0.724 523 G HN 1.664 nan 8.290 nan 0.000 0.514 524 Q N -2.100 117.754 119.800 0.090 0.000 2.848 524 Q HA 0.527 4.866 4.340 -0.003 0.000 0.288 524 Q C -1.442 174.623 176.000 0.108 0.000 0.907 524 Q CA -1.003 54.834 55.803 0.056 0.000 0.792 524 Q CB 0.577 29.323 28.738 0.015 0.000 1.534 524 Q HN 0.261 nan 8.270 nan 0.000 0.419 525 E N 0.897 121.029 120.200 -0.114 0.000 2.231 525 E HA 0.684 5.032 4.350 -0.003 0.000 0.277 525 E C -0.988 175.579 176.600 -0.055 0.000 0.999 525 E CA -0.468 55.612 56.400 -0.533 0.000 0.827 525 E CB 1.099 30.293 29.700 -0.844 0.000 1.101 525 E HN 0.441 nan 8.360 nan 0.000 0.393 526 F N -0.627 119.184 119.950 -0.231 0.000 2.773 526 F HA 0.344 4.869 4.527 -0.003 0.000 0.314 526 F C -1.020 174.819 175.800 0.066 0.000 1.160 526 F CA -1.439 56.534 58.000 -0.045 0.000 0.920 526 F CB 0.740 39.737 39.000 -0.005 0.000 1.323 526 F HN 0.143 nan 8.300 nan 0.000 0.457 527 N N 2.059 120.788 118.700 0.050 0.000 2.448 527 N HA 0.245 4.983 4.740 -0.003 0.000 0.250 527 N C 0.903 176.367 175.510 -0.076 0.000 1.136 527 N CA 0.019 53.048 53.050 -0.034 0.000 0.953 527 N CB 0.380 38.903 38.487 0.058 0.000 1.251 527 N HN 0.793 nan 8.380 nan 0.000 0.502 528 I N 1.888 122.236 120.570 -0.370 0.000 2.335 528 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 528 I C 1.234 177.366 176.117 0.026 0.000 1.129 528 I CA 0.749 61.863 61.300 -0.311 0.000 1.402 528 I CB -0.101 37.468 38.000 -0.718 0.000 1.069 528 I HN 0.392 nan 8.210 nan 0.000 0.424 529 N N 0.552 119.304 118.700 0.085 0.000 2.434 529 N HA -0.014 4.724 4.740 -0.003 0.000 0.196 529 N C 0.414 175.990 175.510 0.111 0.000 1.183 529 N CA 0.315 53.446 53.050 0.135 0.000 0.849 529 N CB 0.228 38.796 38.487 0.135 0.000 0.992 529 N HN 0.099 nan 8.380 nan 0.000 0.460 530 S N 1.801 117.573 115.700 0.120 0.000 2.532 530 S HA 0.285 4.753 4.470 -0.003 0.000 0.318 530 S C -1.487 173.203 174.600 0.151 0.000 1.083 530 S CA -1.732 56.543 58.200 0.125 0.000 1.131 530 S CB 1.227 64.503 63.200 0.127 0.000 0.973 530 S HN -0.005 nan 8.310 nan 0.000 0.468 531 P HA -0.157 nan 4.420 nan 0.000 0.218 531 P C 1.155 178.558 177.300 0.171 0.000 1.146 531 P CA 0.904 64.095 63.100 0.152 0.000 0.813 531 P CB 0.294 32.074 31.700 0.133 0.000 0.778 532 K N 0.785 121.273 120.400 0.147 0.000 2.001 532 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 532 K C 2.443 179.134 176.600 0.151 0.000 1.048 532 K CA 1.628 58.003 56.287 0.146 0.000 0.932 532 K CB -0.899 31.664 32.500 0.104 0.000 0.715 532 K HN 0.060 nan 8.250 nan 0.000 0.437 533 Q N -0.179 119.710 119.800 0.149 0.000 2.084 533 Q HA -0.132 4.207 4.340 -0.003 0.000 0.202 533 Q C 2.032 178.096 176.000 0.107 0.000 0.978 533 Q CA 1.395 57.288 55.803 0.150 0.000 0.844 533 Q CB -0.236 28.644 28.738 0.237 0.000 0.898 533 Q HN 0.239 nan 8.270 nan 0.000 0.426 534 L N 0.620 121.957 121.223 0.191 0.000 2.017 534 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 534 L C 2.113 178.946 176.870 -0.062 0.000 1.073 534 L CA 2.304 57.220 54.840 0.126 0.000 0.745 534 L CB -1.066 41.115 42.059 0.204 0.000 0.894 534 L HN 0.172 nan 8.230 nan 0.000 0.432 535 G N -1.030 107.820 108.800 0.083 0.000 2.440 535 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.218 535 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.218 535 G C 1.534 176.413 174.900 -0.035 0.000 1.154 535 G CA 1.192 46.385 45.100 0.154 0.000 0.767 535 G HN 0.356 nan 8.290 nan 0.000 0.552 536 V N 1.467 121.402 119.914 0.035 0.000 2.343 536 V HA -0.151 3.967 4.120 -0.003 0.000 0.247 536 V C 2.803 178.771 176.094 -0.211 0.000 1.051 536 V CA 1.165 63.454 62.300 -0.017 0.000 1.036 536 V CB -0.348 31.481 31.823 0.010 0.000 0.654 536 V HN 0.278 nan 8.190 nan 0.000 0.451 537 I N -0.358 119.996 120.570 -0.360 0.000 2.179 537 I HA -0.206 3.962 4.170 -0.003 0.000 0.242 537 I C 2.362 178.186 176.117 -0.487 0.000 1.088 537 I CA 1.832 62.826 61.300 -0.510 0.000 1.357 537 I CB -1.005 36.440 38.000 -0.925 0.000 1.051 537 I HN 0.276 nan 8.210 nan 0.000 0.409 538 L N -0.537 120.326 121.223 -0.601 0.000 2.005 538 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 538 L C 2.363 178.732 176.870 -0.836 0.000 1.072 538 L CA 1.493 55.843 54.840 -0.816 0.000 0.744 538 L CB -0.647 40.684 42.059 -1.214 0.000 0.895 538 L HN 0.096 nan 8.230 nan 0.000 0.433 539 F N -0.832 118.872 119.950 -0.411 0.000 2.776 539 F HA 0.072 4.597 4.527 -0.003 0.000 0.300 539 F C 2.126 177.737 175.800 -0.315 0.000 1.116 539 F CA 0.210 57.934 58.000 -0.460 0.000 1.375 539 F CB -0.159 38.297 39.000 -0.907 0.000 1.109 539 F HN 0.060 nan 8.300 nan 0.000 0.585 540 E N -0.055 120.053 120.200 -0.153 0.000 2.290 540 E HA 0.011 4.359 4.350 -0.003 0.000 0.195 540 E C 1.877 178.419 176.600 -0.096 0.000 0.938 540 E CA -0.051 56.308 56.400 -0.069 0.000 1.018 540 E CB 0.100 29.791 29.700 -0.015 0.000 1.042 540 E HN 0.083 nan 8.360 nan 0.000 0.483 541 K N 1.106 121.418 120.400 -0.147 0.000 2.026 541 K HA -0.047 4.271 4.320 -0.003 0.000 0.208 541 K C 1.840 178.357 176.600 -0.137 0.000 1.048 541 K CA 1.055 57.258 56.287 -0.140 0.000 0.929 541 K CB 0.097 32.486 32.500 -0.185 0.000 0.713 541 K HN 0.057 nan 8.250 nan 0.000 0.439 542 L N 0.519 121.622 121.223 -0.200 0.000 2.592 542 L HA 0.075 4.413 4.340 -0.003 0.000 0.227 542 L C 0.149 176.950 176.870 -0.115 0.000 1.127 542 L CA -0.039 54.693 54.840 -0.180 0.000 0.884 542 L CB 0.242 42.100 42.059 -0.335 0.000 1.065 542 L HN 0.254 nan 8.230 nan 0.000 0.457 543 Q N 0.277 120.011 119.800 -0.111 0.000 2.480 543 Q HA -0.185 4.153 4.340 -0.003 0.000 0.265 543 Q C -0.037 175.925 176.000 -0.063 0.000 1.072 543 Q CA 0.837 56.603 55.803 -0.060 0.000 1.018 543 Q CB -2.088 26.633 28.738 -0.028 0.000 1.433 543 Q HN 0.488 nan 8.270 nan 0.000 0.513 544 L N 0.939 122.097 121.223 -0.107 0.000 2.461 544 L HA 0.155 4.494 4.340 -0.003 0.000 0.272 544 L C -1.521 175.359 176.870 0.017 0.000 1.197 544 L CA -1.513 53.265 54.840 -0.104 0.000 0.836 544 L CB -0.207 41.739 42.059 -0.188 0.000 1.105 544 L HN -0.150 nan 8.230 nan 0.000 0.477 545 P HA 0.017 nan 4.420 nan 0.000 0.268 545 P C -0.748 176.552 177.300 -0.001 0.000 1.204 545 P CA -0.145 62.883 63.100 -0.120 0.000 0.768 545 P CB 0.592 32.104 31.700 -0.313 0.000 0.842 546 V N 5.509 125.365 119.914 -0.098 0.000 2.334 546 V HA 0.115 4.233 4.120 -0.003 0.000 0.267 546 V C 1.239 177.244 176.094 -0.149 0.000 1.040 546 V CA 0.232 62.361 62.300 -0.286 0.000 0.866 546 V CB 0.253 31.905 31.823 -0.284 0.000 1.019 546 V HN 0.521 nan 8.190 nan 0.000 0.468 547 L N 3.649 124.803 121.223 -0.114 0.000 2.664 547 L HA 0.404 4.742 4.340 -0.003 0.000 0.233 547 L C 0.797 177.648 176.870 -0.033 0.000 1.113 547 L CA 0.309 55.125 54.840 -0.040 0.000 0.896 547 L CB 0.207 42.273 42.059 0.012 0.000 1.163 547 L HN 0.488 nan 8.230 nan 0.000 0.497 548 K N 1.276 121.634 120.400 -0.071 0.000 2.553 548 K HA 0.297 4.615 4.320 -0.003 0.000 0.250 548 K C -1.185 175.381 176.600 -0.056 0.000 0.953 548 K CA -0.640 55.627 56.287 -0.033 0.000 0.800 548 K CB 1.843 34.349 32.500 0.009 0.000 1.243 548 K HN -0.321 nan 8.250 nan 0.000 0.435 549 K N 3.279 123.659 120.400 -0.033 0.000 2.478 549 K HA 0.204 4.522 4.320 -0.003 0.000 0.236 549 K C -0.439 176.149 176.600 -0.020 0.000 1.021 549 K CA -0.379 55.882 56.287 -0.043 0.000 1.010 549 K CB 0.629 33.097 32.500 -0.053 0.000 1.331 549 K HN 0.684 nan 8.250 nan 0.000 0.470 550 T N 0.424 114.975 114.554 -0.006 0.000 2.753 550 T HA 0.215 4.563 4.350 -0.003 0.000 0.309 550 T C 1.094 175.791 174.700 -0.006 0.000 1.043 550 T CA -0.527 61.580 62.100 0.012 0.000 0.964 550 T CB 0.413 69.303 68.868 0.036 0.000 1.206 550 T HN 0.343 nan 8.240 nan 0.000 0.528 551 K N 0.375 120.779 120.400 0.008 0.000 1.988 551 K HA -0.142 4.176 4.320 -0.003 0.000 0.231 551 K C 1.325 177.912 176.600 -0.022 0.000 1.044 551 K CA 2.008 58.295 56.287 -0.000 0.000 1.013 551 K CB -1.450 31.057 32.500 0.012 0.000 0.736 551 K HN 0.765 nan 8.250 nan 0.000 0.446 552 T N -0.884 113.657 114.554 -0.022 0.000 2.888 552 T HA 0.484 4.832 4.350 -0.003 0.000 0.284 552 T C 0.616 175.266 174.700 -0.083 0.000 1.017 552 T CA 0.344 62.415 62.100 -0.048 0.000 1.022 552 T CB 1.216 70.069 68.868 -0.025 0.000 1.013 552 T HN 0.620 nan 8.240 nan 0.000 0.465 553 G N 2.744 111.439 108.800 -0.175 0.000 2.614 553 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.303 553 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.303 553 G C -0.701 173.959 174.900 -0.400 0.000 1.270 553 G CA 0.960 45.845 45.100 -0.359 0.000 0.988 553 G HN 0.891 nan 8.290 nan 0.000 0.551 554 Y N -0.178 120.122 120.300 0.001 0.000 2.618 554 Y HA 0.714 5.263 4.550 -0.003 0.000 0.326 554 Y C 0.853 176.760 175.900 0.012 0.000 1.168 554 Y CA -0.273 57.781 58.100 -0.076 0.000 1.269 554 Y CB 1.426 39.764 38.460 -0.203 0.000 1.388 554 Y HN 0.674 nan 8.280 nan 0.000 0.528 555 S N -0.138 115.663 115.700 0.168 0.000 2.475 555 S HA 0.434 4.902 4.470 -0.003 0.000 0.298 555 S C -0.028 174.728 174.600 0.261 0.000 1.119 555 S CA -0.291 58.008 58.200 0.164 0.000 1.085 555 S CB 0.305 63.559 63.200 0.091 0.000 1.028 555 S HN 0.799 nan 8.310 nan 0.000 0.489 556 T N 0.680 115.377 114.554 0.237 0.000 3.380 556 T HA 0.332 4.681 4.350 -0.003 0.000 0.289 556 T C 0.463 175.258 174.700 0.159 0.000 1.012 556 T CA -0.224 62.016 62.100 0.233 0.000 0.944 556 T CB -0.600 68.392 68.868 0.207 0.000 1.172 556 T HN 0.635 nan 8.240 nan 0.000 0.502 557 S N 0.623 116.406 115.700 0.138 0.000 2.589 557 S HA 0.597 5.066 4.470 -0.003 0.000 0.265 557 S C 1.946 176.605 174.600 0.099 0.000 1.342 557 S CA -0.218 58.045 58.200 0.105 0.000 1.005 557 S CB 0.693 63.946 63.200 0.089 0.000 0.909 557 S HN 0.590 nan 8.310 nan 0.000 0.555 558 A N 1.711 124.579 122.820 0.081 0.000 1.859 558 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 558 A C 1.746 179.371 177.584 0.069 0.000 1.198 558 A CA 2.178 54.258 52.037 0.072 0.000 0.629 558 A CB -1.742 17.293 19.000 0.058 0.000 0.830 558 A HN 1.048 nan 8.150 nan 0.000 0.446 559 D N -0.818 119.618 120.400 0.060 0.000 2.310 559 D HA -0.040 4.598 4.640 -0.003 0.000 0.212 559 D C 1.395 177.738 176.300 0.072 0.000 0.965 559 D CA 1.042 55.075 54.000 0.055 0.000 0.879 559 D CB -0.419 40.404 40.800 0.037 0.000 0.921 559 D HN 0.214 nan 8.370 nan 0.000 0.510 560 V N 0.576 120.544 119.914 0.090 0.000 2.283 560 V HA -0.152 3.966 4.120 -0.003 0.000 0.243 560 V C 2.545 178.719 176.094 0.134 0.000 1.039 560 V CA 1.144 63.513 62.300 0.115 0.000 1.016 560 V CB -0.474 31.433 31.823 0.141 0.000 0.650 560 V HN 0.293 nan 8.190 nan 0.000 0.449 561 L N -0.277 121.021 121.223 0.126 0.000 2.093 561 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 561 L C 2.535 179.467 176.870 0.103 0.000 1.085 561 L CA 1.553 56.463 54.840 0.115 0.000 0.755 561 L CB -0.742 41.375 42.059 0.097 0.000 0.904 561 L HN 0.430 nan 8.230 nan 0.000 0.435 562 E N 0.464 120.716 120.200 0.087 0.000 2.160 562 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 562 E C 1.992 178.640 176.600 0.080 0.000 0.991 562 E CA 1.092 57.535 56.400 0.070 0.000 0.810 562 E CB 0.009 29.741 29.700 0.054 0.000 0.742 562 E HN 0.489 nan 8.360 nan 0.000 0.466 563 K N 0.132 120.594 120.400 0.102 0.000 2.305 563 K HA 0.055 4.373 4.320 -0.003 0.000 0.199 563 K C 1.836 178.559 176.600 0.205 0.000 1.047 563 K CA 0.381 56.743 56.287 0.126 0.000 0.976 563 K CB 0.284 32.855 32.500 0.119 0.000 0.765 563 K HN 0.102 nan 8.250 nan 0.000 0.474 564 L N 0.148 121.499 121.223 0.214 0.000 2.477 564 L HA 0.110 4.449 4.340 -0.003 0.000 0.220 564 L C 2.312 179.349 176.870 0.279 0.000 1.106 564 L CA 0.018 55.048 54.840 0.317 0.000 0.851 564 L CB -0.286 41.896 42.059 0.205 0.000 0.994 564 L HN 0.104 nan 8.230 nan 0.000 0.462 565 A N 1.552 124.464 122.820 0.153 0.000 1.915 565 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 565 A C -0.100 177.519 177.584 0.058 0.000 1.198 565 A CA 2.010 54.105 52.037 0.096 0.000 0.647 565 A CB -1.826 17.208 19.000 0.056 0.000 0.825 565 A HN 0.282 nan 8.150 nan 0.000 0.456 566 P HA -0.114 nan 4.420 nan 0.000 0.222 566 P C 0.607 177.774 177.300 -0.221 0.000 1.147 566 P CA 0.993 63.993 63.100 -0.168 0.000 0.790 566 P CB -0.148 31.374 31.700 -0.297 0.000 0.780 567 Y N -3.109 117.217 120.300 0.044 0.000 2.420 567 Y HA 0.062 4.610 4.550 -0.003 0.000 0.292 567 Y C 1.440 177.392 175.900 0.087 0.000 1.119 567 Y CA 0.816 58.949 58.100 0.055 0.000 1.229 567 Y CB 0.091 38.591 38.460 0.067 0.000 1.026 567 Y HN 0.018 nan 8.280 nan 0.000 0.554 568 H N -0.598 118.544 119.070 0.120 0.000 3.085 568 H HA 0.101 4.655 4.556 -0.003 0.000 0.356 568 H C 0.058 175.405 175.328 0.032 0.000 1.178 568 H CA -0.548 55.535 56.048 0.058 0.000 1.214 568 H CB 1.781 31.567 29.762 0.040 0.000 1.881 568 H HN 0.212 nan 8.280 nan 0.000 0.538 569 E N 3.883 124.118 120.200 0.058 0.000 2.401 569 E HA -0.086 4.262 4.350 -0.003 0.000 0.199 569 E C 1.485 178.203 176.600 0.197 0.000 1.023 569 E CA 0.603 57.059 56.400 0.094 0.000 0.859 569 E CB 0.257 29.953 29.700 -0.006 0.000 0.780 569 E HN 0.621 nan 8.360 nan 0.000 0.523 570 I N -0.116 120.686 120.570 0.387 0.000 2.439 570 I HA -0.211 3.957 4.170 -0.003 0.000 0.251 570 I C 1.833 178.003 176.117 0.089 0.000 1.139 570 I CA 0.489 61.890 61.300 0.167 0.000 1.438 570 I CB 0.163 38.166 38.000 0.005 0.000 1.085 570 I HN 0.044 nan 8.210 nan 0.000 0.427 571 V N 2.311 122.281 119.914 0.094 0.000 2.287 571 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 571 V C 2.429 178.570 176.094 0.078 0.000 1.053 571 V CA 2.436 64.777 62.300 0.069 0.000 1.027 571 V CB -1.166 30.706 31.823 0.081 0.000 0.646 571 V HN 0.622 nan 8.190 nan 0.000 0.447 572 E N 0.634 120.880 120.200 0.078 0.000 2.085 572 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 572 E C 1.940 178.598 176.600 0.096 0.000 0.994 572 E CA 1.800 58.240 56.400 0.067 0.000 0.801 572 E CB -0.546 29.178 29.700 0.040 0.000 0.743 572 E HN 0.612 nan 8.360 nan 0.000 0.453 573 N N 0.871 119.631 118.700 0.099 0.000 2.166 573 N HA -0.098 4.640 4.740 -0.003 0.000 0.186 573 N C 2.066 177.658 175.510 0.138 0.000 1.019 573 N CA 1.345 54.469 53.050 0.124 0.000 0.856 573 N CB -0.137 38.393 38.487 0.073 0.000 0.993 573 N HN 0.290 nan 8.380 nan 0.000 0.426 574 I N 1.306 121.936 120.570 0.099 0.000 2.226 574 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 574 I C 2.191 178.408 176.117 0.165 0.000 1.100 574 I CA 0.824 62.188 61.300 0.107 0.000 1.374 574 I CB -0.183 37.862 38.000 0.076 0.000 1.057 574 I HN 0.059 nan 8.210 nan 0.000 0.413 575 L N -0.412 120.896 121.223 0.143 0.000 2.017 575 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 575 L C 2.697 179.676 176.870 0.182 0.000 1.073 575 L CA 1.565 56.489 54.840 0.139 0.000 0.745 575 L CB -0.888 41.234 42.059 0.105 0.000 0.894 575 L HN 0.364 nan 8.230 nan 0.000 0.432 576 H N -1.225 117.887 119.070 0.070 0.000 2.353 576 H HA -0.266 4.288 4.556 -0.003 0.000 0.300 576 H C 2.336 177.698 175.328 0.057 0.000 1.090 576 H CA 1.838 57.917 56.048 0.050 0.000 1.327 576 H CB 0.096 29.885 29.762 0.044 0.000 1.383 576 H HN 0.290 nan 8.280 nan 0.000 0.508 577 Y N 1.702 121.990 120.300 -0.021 0.000 2.128 577 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 577 Y C 2.640 178.498 175.900 -0.070 0.000 1.154 577 Y CA 1.786 59.819 58.100 -0.112 0.000 1.149 577 Y CB -0.211 38.188 38.460 -0.102 0.000 0.976 577 Y HN 0.058 nan 8.280 nan 0.000 0.505 578 R N -0.102 120.440 120.500 0.070 0.000 2.096 578 R HA -0.209 4.129 4.340 -0.003 0.000 0.235 578 R C 2.464 178.733 176.300 -0.052 0.000 1.127 578 R CA 1.603 57.706 56.100 0.005 0.000 0.968 578 R CB -0.417 29.944 30.300 0.101 0.000 0.861 578 R HN 0.517 nan 8.270 nan 0.000 0.440 579 Q N 0.996 120.791 119.800 -0.008 0.000 1.993 579 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 579 Q C 2.145 178.110 176.000 -0.059 0.000 0.984 579 Q CA 1.540 57.349 55.803 0.009 0.000 0.837 579 Q CB -0.050 28.743 28.738 0.092 0.000 0.902 579 Q HN 0.353 nan 8.270 nan 0.000 0.423 580 L N -0.241 120.887 121.223 -0.158 0.000 2.083 580 L HA -0.120 4.219 4.340 -0.003 0.000 0.209 580 L C 2.493 179.229 176.870 -0.222 0.000 1.083 580 L CA 1.053 55.772 54.840 -0.203 0.000 0.752 580 L CB -0.891 40.976 42.059 -0.319 0.000 0.899 580 L HN 0.414 nan 8.230 nan 0.000 0.433 581 G N 0.323 108.910 108.800 -0.354 0.000 2.442 581 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.219 581 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.219 581 G C 1.684 176.488 174.900 -0.159 0.000 1.141 581 G CA 0.984 45.868 45.100 -0.359 0.000 0.763 581 G HN 0.215 nan 8.290 nan 0.000 0.554 582 K N 0.430 120.781 120.400 -0.082 0.000 2.103 582 K HA 0.159 4.478 4.320 -0.003 0.000 0.204 582 K C 2.408 179.057 176.600 0.082 0.000 1.052 582 K CA 0.685 56.976 56.287 0.007 0.000 0.945 582 K CB -0.501 32.040 32.500 0.068 0.000 0.722 582 K HN 0.346 nan 8.250 nan 0.000 0.443 583 L N 0.341 121.621 121.223 0.095 0.000 2.046 583 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 583 L C 2.648 179.575 176.870 0.094 0.000 1.077 583 L CA 1.523 56.469 54.840 0.177 0.000 0.747 583 L CB -0.534 41.565 42.059 0.066 0.000 0.896 583 L HN 0.298 nan 8.230 nan 0.000 0.432 584 Q N 0.366 120.162 119.800 -0.007 0.000 2.016 584 Q HA -0.185 4.154 4.340 -0.003 0.000 0.200 584 Q C 2.430 178.405 176.000 -0.041 0.000 0.978 584 Q CA 2.444 58.227 55.803 -0.034 0.000 0.833 584 Q CB -0.247 28.444 28.738 -0.078 0.000 0.895 584 Q HN 0.515 nan 8.270 nan 0.000 0.427 585 S N -1.717 113.946 115.700 -0.061 0.000 2.368 585 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 585 S C 1.917 176.452 174.600 -0.108 0.000 1.030 585 S CA 1.589 59.745 58.200 -0.072 0.000 0.999 585 S CB -0.702 62.456 63.200 -0.070 0.000 0.844 585 S HN 0.440 nan 8.310 nan 0.000 0.459 586 T N 0.147 114.599 114.554 -0.171 0.000 2.988 586 T HA 0.224 4.572 4.350 -0.003 0.000 0.240 586 T C 1.124 175.558 174.700 -0.443 0.000 1.014 586 T CA 0.757 62.634 62.100 -0.372 0.000 1.155 586 T CB -0.412 68.079 68.868 -0.629 0.000 0.872 586 T HN 0.532 nan 8.240 nan 0.000 0.440 587 Y N 0.374 120.684 120.300 0.018 0.000 2.490 587 Y HA 0.299 4.847 4.550 -0.003 0.000 0.281 587 Y C 1.636 177.546 175.900 0.018 0.000 1.174 587 Y CA -0.265 57.861 58.100 0.043 0.000 1.295 587 Y CB 0.062 38.555 38.460 0.055 0.000 1.062 587 Y HN 0.154 nan 8.280 nan 0.000 0.522 588 I N -0.715 119.896 120.570 0.069 0.000 3.818 588 I HA -0.003 4.165 4.170 -0.003 0.000 0.242 588 I C 1.862 177.972 176.117 -0.011 0.000 1.111 588 I CA 0.551 61.866 61.300 0.025 0.000 1.576 588 I CB -0.938 37.067 38.000 0.009 0.000 1.572 588 I HN 0.081 nan 8.210 nan 0.000 0.450 589 E N 1.443 121.627 120.200 -0.027 0.000 2.031 589 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 589 E C 2.129 178.703 176.600 -0.043 0.000 0.994 589 E CA 1.389 57.768 56.400 -0.035 0.000 0.800 589 E CB -0.379 29.298 29.700 -0.038 0.000 0.752 589 E HN 0.559 nan 8.360 nan 0.000 0.447 590 G N 1.637 110.399 108.800 -0.065 0.000 2.440 590 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 590 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 590 G C 1.577 176.447 174.900 -0.050 0.000 1.154 590 G CA 0.654 45.709 45.100 -0.075 0.000 0.767 590 G HN 0.107 nan 8.290 nan 0.000 0.552 591 L N 0.467 121.670 121.223 -0.033 0.000 2.027 591 L HA 0.140 4.478 4.340 -0.003 0.000 0.206 591 L C 2.719 179.582 176.870 -0.012 0.000 1.074 591 L CA 1.287 56.133 54.840 0.010 0.000 0.745 591 L CB -0.530 41.568 42.059 0.064 0.000 0.898 591 L HN 0.207 nan 8.230 nan 0.000 0.433 592 L N -0.705 120.503 121.223 -0.026 0.000 2.187 592 L HA -0.249 4.089 4.340 -0.003 0.000 0.213 592 L C 2.473 179.326 176.870 -0.027 0.000 1.100 592 L CA 1.270 56.090 54.840 -0.033 0.000 0.765 592 L CB -0.547 41.492 42.059 -0.034 0.000 0.904 592 L HN 0.280 nan 8.230 nan 0.000 0.437 593 K N -0.340 120.045 120.400 -0.026 0.000 2.211 593 K HA -0.102 4.216 4.320 -0.003 0.000 0.203 593 K C 1.668 178.256 176.600 -0.021 0.000 1.050 593 K CA 1.472 57.744 56.287 -0.025 0.000 0.945 593 K CB 0.010 32.494 32.500 -0.028 0.000 0.732 593 K HN 0.365 nan 8.250 nan 0.000 0.451 594 V N -2.350 117.555 119.914 -0.016 0.000 3.621 594 V HA 0.150 4.268 4.120 -0.003 0.000 0.285 594 V C 0.600 176.693 176.094 -0.002 0.000 1.346 594 V CA -0.491 61.803 62.300 -0.009 0.000 1.104 594 V CB 0.144 31.965 31.823 -0.004 0.000 0.913 594 V HN -0.201 nan 8.190 nan 0.000 0.432 595 V N 3.176 123.084 119.914 -0.011 0.000 2.572 595 V HA 0.285 4.403 4.120 -0.003 0.000 0.291 595 V C 0.825 176.919 176.094 0.000 0.000 1.039 595 V CA -0.373 61.918 62.300 -0.015 0.000 1.055 595 V CB 0.655 32.455 31.823 -0.039 0.000 0.969 595 V HN 0.488 nan 8.190 nan 0.000 0.482 596 R N 5.972 126.489 120.500 0.027 0.000 2.421 596 R HA 0.116 4.454 4.340 -0.003 0.000 0.305 596 R C -1.679 174.634 176.300 0.022 0.000 1.039 596 R CA -1.525 54.603 56.100 0.046 0.000 1.003 596 R CB 0.353 30.730 30.300 0.128 0.000 0.959 596 R HN 0.488 nan 8.270 nan 0.000 0.427 597 P HA -0.226 nan 4.420 nan 0.000 0.217 597 P C 0.755 178.059 177.300 0.007 0.000 1.151 597 P CA 1.488 64.588 63.100 0.002 0.000 0.849 597 P CB 0.244 31.943 31.700 -0.002 0.000 0.787 598 D N -1.538 118.875 120.400 0.021 0.000 2.144 598 D HA -0.097 4.541 4.640 -0.003 0.000 0.207 598 D C 1.654 177.966 176.300 0.020 0.000 0.970 598 D CA 2.111 56.125 54.000 0.024 0.000 0.853 598 D CB -1.645 39.178 40.800 0.039 0.000 1.007 598 D HN 0.211 nan 8.370 nan 0.000 0.469 599 T N -2.954 111.622 114.554 0.038 0.000 3.067 599 T HA 0.089 4.437 4.350 -0.003 0.000 0.257 599 T C 0.774 175.468 174.700 -0.010 0.000 1.105 599 T CA 0.005 62.117 62.100 0.019 0.000 1.104 599 T CB 0.007 68.906 68.868 0.051 0.000 0.925 599 T HN -0.058 nan 8.240 nan 0.000 0.498 600 K N 0.435 120.831 120.400 -0.007 0.000 3.281 600 K HA -0.113 4.205 4.320 -0.003 0.000 0.295 600 K C -0.378 176.188 176.600 -0.058 0.000 1.233 600 K CA 0.781 57.047 56.287 -0.034 0.000 0.866 600 K CB -1.977 30.496 32.500 -0.044 0.000 1.265 600 K HN 0.580 nan 8.250 nan 0.000 0.482 601 K N 0.393 120.759 120.400 -0.056 0.000 2.123 601 K HA 0.557 4.875 4.320 -0.003 0.000 0.248 601 K C 0.321 176.816 176.600 -0.174 0.000 0.969 601 K CA -0.764 55.433 56.287 -0.151 0.000 0.882 601 K CB 1.930 34.277 32.500 -0.256 0.000 1.080 601 K HN 0.024 nan 8.250 nan 0.000 0.441 602 V N -0.865 118.910 119.914 -0.233 0.000 2.555 602 V HA 0.415 4.533 4.120 -0.003 0.000 0.302 602 V C -0.648 175.236 176.094 -0.351 0.000 1.038 602 V CA -0.718 61.490 62.300 -0.154 0.000 0.887 602 V CB 1.512 33.342 31.823 0.010 0.000 0.991 602 V HN 0.712 nan 8.190 nan 0.000 0.434 603 H N 2.489 121.485 119.070 -0.124 0.000 2.786 603 H HA 0.395 4.949 4.556 -0.003 0.000 0.284 603 H C 0.261 175.462 175.328 -0.213 0.000 1.104 603 H CA -0.172 55.710 56.048 -0.277 0.000 1.339 603 H CB 1.687 31.037 29.762 -0.687 0.000 1.427 603 H HN 0.884 nan 8.280 nan 0.000 0.497 604 T N 2.569 117.088 114.554 -0.059 0.000 2.726 604 T HA 0.374 4.722 4.350 -0.003 0.000 0.294 604 T C 0.540 175.213 174.700 -0.045 0.000 1.013 604 T CA -0.304 61.719 62.100 -0.128 0.000 0.996 604 T CB 0.347 68.997 68.868 -0.364 0.000 1.016 604 T HN 0.425 nan 8.240 nan 0.000 0.529 605 I N 2.478 122.953 120.570 -0.157 0.000 2.447 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.287 605 I C -0.985 175.048 176.117 -0.140 0.000 1.023 605 I CA -0.701 60.555 61.300 -0.073 0.000 1.083 605 I CB 1.477 39.381 38.000 -0.161 0.000 1.245 605 I HN 0.567 nan 8.210 nan 0.000 0.434 606 F N 4.979 125.006 119.950 0.127 0.000 2.413 606 F HA 0.223 4.748 4.527 -0.003 0.000 0.359 606 F C 0.956 176.794 175.800 0.062 0.000 1.122 606 F CA -0.354 57.698 58.000 0.086 0.000 1.160 606 F CB 0.419 39.468 39.000 0.080 0.000 1.146 606 F HN 0.443 nan 8.300 nan 0.000 0.514 607 N N 3.926 122.738 118.700 0.186 0.000 2.405 607 N HA -0.021 4.717 4.740 -0.003 0.000 0.260 607 N C 0.540 176.070 175.510 0.034 0.000 1.152 607 N CA 0.271 53.371 53.050 0.084 0.000 0.948 607 N CB 0.938 39.453 38.487 0.046 0.000 1.111 607 N HN 0.761 nan 8.380 nan 0.000 0.485 608 Q N 2.752 122.525 119.800 -0.045 0.000 2.360 608 Q HA 0.194 4.533 4.340 -0.003 0.000 0.202 608 Q C -0.331 175.365 176.000 -0.506 0.000 0.915 608 Q CA 0.117 55.834 55.803 -0.143 0.000 0.943 608 Q CB 0.369 29.055 28.738 -0.086 0.000 1.064 608 Q HN 0.623 nan 8.270 nan 0.000 0.511 609 A N 0.611 123.065 122.820 -0.610 0.000 3.129 609 A HA 0.339 4.657 4.320 -0.003 0.000 0.282 609 A C -0.092 177.108 177.584 -0.639 0.000 0.948 609 A CA -0.375 50.921 52.037 -1.234 0.000 1.027 609 A CB 0.144 18.760 19.000 -0.640 0.000 1.123 609 A HN 0.447 nan 8.150 nan 0.000 0.485 610 L N -0.362 120.644 121.223 -0.361 0.000 2.664 610 L HA 0.258 4.596 4.340 -0.003 0.000 0.198 610 L C 1.242 178.229 176.870 0.194 0.000 1.057 610 L CA 1.024 55.872 54.840 0.013 0.000 0.871 610 L CB 0.440 42.511 42.059 0.019 0.000 1.364 610 L HN 0.433 nan 8.230 nan 0.000 0.483 611 T N -1.564 113.113 114.554 0.206 0.000 2.926 611 T HA 0.027 4.375 4.350 -0.003 0.000 0.307 611 T C 0.766 175.625 174.700 0.266 0.000 1.059 611 T CA -0.390 61.839 62.100 0.214 0.000 1.122 611 T CB 0.934 69.905 68.868 0.172 0.000 0.972 611 T HN 0.242 nan 8.240 nan 0.000 0.545 612 Q N 1.533 121.425 119.800 0.154 0.000 2.435 612 Q HA 0.017 4.356 4.340 -0.003 0.000 0.207 612 Q C 2.161 178.197 176.000 0.059 0.000 0.956 612 Q CA 1.422 57.285 55.803 0.099 0.000 0.917 612 Q CB -0.304 28.478 28.738 0.073 0.000 0.997 612 Q HN 1.035 nan 8.270 nan 0.000 0.497 613 T N -5.039 109.563 114.554 0.081 0.000 3.023 613 T HA 0.402 4.750 4.350 -0.003 0.000 0.253 613 T C 1.277 176.019 174.700 0.069 0.000 1.038 613 T CA 0.580 62.715 62.100 0.058 0.000 0.962 613 T CB 0.759 69.660 68.868 0.056 0.000 1.018 613 T HN 0.293 nan 8.240 nan 0.000 0.521 614 G N 1.477 110.360 108.800 0.138 0.000 2.179 614 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.220 614 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.220 614 G C 0.232 175.250 174.900 0.197 0.000 0.990 614 G CA -0.340 44.869 45.100 0.182 0.000 0.646 614 G HN 0.618 nan 8.290 nan 0.000 0.517 615 R N -0.390 120.214 120.500 0.174 0.000 2.726 615 R HA 0.663 5.001 4.340 -0.003 0.000 0.272 615 R C 0.753 177.171 176.300 0.197 0.000 1.097 615 R CA -0.180 56.028 56.100 0.180 0.000 1.198 615 R CB 0.335 30.728 30.300 0.155 0.000 1.114 615 R HN 0.266 nan 8.270 nan 0.000 0.550 616 L N -0.104 121.250 121.223 0.218 0.000 2.400 616 L HA 0.433 4.771 4.340 -0.003 0.000 0.264 616 L C 0.308 177.343 176.870 0.275 0.000 1.061 616 L CA -0.536 54.424 54.840 0.199 0.000 0.799 616 L CB 1.635 43.794 42.059 0.165 0.000 1.240 616 L HN 0.724 nan 8.230 nan 0.000 0.461 617 S N -0.749 115.102 115.700 0.251 0.000 2.632 617 S HA 0.713 5.182 4.470 -0.003 0.000 0.289 617 S C -0.856 173.877 174.600 0.222 0.000 1.115 617 S CA -0.714 57.627 58.200 0.236 0.000 0.889 617 S CB 1.997 65.290 63.200 0.155 0.000 1.116 617 S HN 0.536 nan 8.310 nan 0.000 0.486 618 S N 0.545 116.325 115.700 0.134 0.000 2.538 618 S HA 0.842 5.310 4.470 -0.003 0.000 0.288 618 S C -0.809 173.774 174.600 -0.028 0.000 1.108 618 S CA -0.156 58.032 58.200 -0.020 0.000 0.971 618 S CB 1.248 64.412 63.200 -0.060 0.000 1.041 618 S HN 1.431 nan 8.310 nan 0.000 0.483 619 T N 0.305 114.810 114.554 -0.082 0.000 2.864 619 T HA 0.598 4.946 4.350 -0.003 0.000 0.299 619 T C -0.373 174.292 174.700 -0.058 0.000 1.166 619 T CA -0.642 61.431 62.100 -0.045 0.000 1.007 619 T CB 1.233 70.085 68.868 -0.027 0.000 1.219 619 T HN 0.801 nan 8.240 nan 0.000 0.506 620 E N 1.673 121.852 120.200 -0.034 0.000 2.202 620 E HA -0.146 4.202 4.350 -0.003 0.000 0.169 620 E C -2.262 174.327 176.600 -0.019 0.000 1.536 620 E CA 0.019 56.402 56.400 -0.028 0.000 0.664 620 E CB -0.474 29.205 29.700 -0.035 0.000 1.064 620 E HN 0.557 nan 8.360 nan 0.000 0.327 621 P HA 0.150 nan 4.420 nan 0.000 0.285 621 P C -0.820 176.483 177.300 0.004 0.000 1.285 621 P CA -0.713 62.394 63.100 0.012 0.000 0.854 621 P CB 0.848 32.586 31.700 0.064 0.000 1.180 622 N N 1.272 119.991 118.700 0.032 0.000 2.401 622 N HA 0.066 4.804 4.740 -0.003 0.000 0.255 622 N C 0.192 175.763 175.510 0.101 0.000 1.110 622 N CA -0.069 53.009 53.050 0.047 0.000 0.949 622 N CB -0.471 38.062 38.487 0.077 0.000 1.110 622 N HN 0.155 nan 8.380 nan 0.000 0.490 623 L N 3.018 124.277 121.223 0.059 0.000 2.628 623 L HA 0.234 4.572 4.340 -0.003 0.000 0.229 623 L C 1.335 178.312 176.870 0.178 0.000 1.137 623 L CA 0.663 55.570 54.840 0.111 0.000 0.909 623 L CB -0.386 41.688 42.059 0.026 0.000 1.137 623 L HN 0.655 nan 8.230 nan 0.000 0.470 624 Q N -0.171 119.718 119.800 0.149 0.000 2.282 624 Q HA 0.146 4.485 4.340 -0.003 0.000 0.206 624 Q C 0.358 176.452 176.000 0.156 0.000 0.878 624 Q CA 0.050 55.935 55.803 0.137 0.000 0.944 624 Q CB 0.386 29.170 28.738 0.077 0.000 1.100 624 Q HN 0.453 nan 8.270 nan 0.000 0.509 625 N N -0.249 118.547 118.700 0.160 0.000 2.517 625 N HA 0.075 4.813 4.740 -0.003 0.000 0.285 625 N C -0.604 174.961 175.510 0.091 0.000 1.528 625 N CA -0.216 52.922 53.050 0.147 0.000 0.892 625 N CB 0.373 38.976 38.487 0.193 0.000 1.356 625 N HN -0.071 nan 8.380 nan 0.000 0.495 626 I N 1.506 122.055 120.570 -0.034 0.000 2.496 626 I HA 0.292 4.460 4.170 -0.003 0.000 0.285 626 I C -1.830 174.026 176.117 -0.435 0.000 1.080 626 I CA -2.047 59.083 61.300 -0.284 0.000 1.404 626 I CB 0.047 37.820 38.000 -0.377 0.000 1.403 626 I HN -0.067 nan 8.210 nan 0.000 0.539 627 P HA 0.116 nan 4.420 nan 0.000 0.266 627 P C 0.603 177.721 177.300 -0.304 0.000 1.186 627 P CA 0.441 63.294 63.100 -0.413 0.000 0.767 627 P CB 1.070 32.503 31.700 -0.446 0.000 0.820 628 I N 0.934 121.380 120.570 -0.206 0.000 5.409 628 I HA 0.050 4.218 4.170 -0.003 0.000 0.367 628 I C 1.618 177.670 176.117 -0.108 0.000 1.127 628 I CA -0.018 61.177 61.300 -0.176 0.000 1.619 628 I CB 0.288 38.160 38.000 -0.213 0.000 2.019 628 I HN 0.097 nan 8.210 nan 0.000 0.684 629 R N 1.067 121.518 120.500 -0.082 0.000 2.096 629 R HA 0.082 4.420 4.340 -0.003 0.000 0.235 629 R C 0.164 176.442 176.300 -0.036 0.000 1.127 629 R CA 1.029 57.101 56.100 -0.047 0.000 0.968 629 R CB -0.044 30.239 30.300 -0.029 0.000 0.861 629 R HN 0.249 nan 8.270 nan 0.000 0.440 630 L N 0.542 121.744 121.223 -0.036 0.000 2.322 630 L HA 0.184 4.522 4.340 -0.003 0.000 0.281 630 L C 1.082 177.945 176.870 -0.011 0.000 1.014 630 L CA -0.619 54.211 54.840 -0.018 0.000 0.815 630 L CB 1.903 43.959 42.059 -0.005 0.000 1.247 630 L HN -0.116 nan 8.230 nan 0.000 0.421 631 E N 1.943 122.145 120.200 0.003 0.000 2.114 631 E HA -0.258 4.090 4.350 -0.003 0.000 0.199 631 E C 1.496 178.115 176.600 0.031 0.000 1.008 631 E CA 2.011 58.430 56.400 0.031 0.000 0.810 631 E CB 0.207 29.927 29.700 0.033 0.000 0.739 631 E HN 0.666 nan 8.360 nan 0.000 0.456 632 E N -1.095 119.117 120.200 0.020 0.000 2.110 632 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 632 E C 2.042 178.636 176.600 -0.011 0.000 0.988 632 E CA 0.970 57.379 56.400 0.014 0.000 0.804 632 E CB -0.300 29.428 29.700 0.048 0.000 0.745 632 E HN 0.448 nan 8.360 nan 0.000 0.458 633 G N 0.942 109.729 108.800 -0.023 0.000 2.430 633 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.216 633 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.216 633 G C 1.519 176.367 174.900 -0.087 0.000 1.146 633 G CA 0.243 45.302 45.100 -0.069 0.000 0.793 633 G HN 0.066 nan 8.290 nan 0.000 0.537 634 R N 0.477 120.953 120.500 -0.040 0.000 2.127 634 R HA -0.079 4.260 4.340 -0.003 0.000 0.238 634 R C 2.234 178.593 176.300 0.097 0.000 1.134 634 R CA 1.161 57.269 56.100 0.013 0.000 0.975 634 R CB -0.034 30.316 30.300 0.084 0.000 0.865 634 R HN 0.053 nan 8.270 nan 0.000 0.447 635 K N 0.570 120.968 120.400 -0.004 0.000 2.286 635 K HA -0.151 4.167 4.320 -0.003 0.000 0.203 635 K C 1.891 178.427 176.600 -0.106 0.000 1.045 635 K CA 0.785 56.959 56.287 -0.189 0.000 0.935 635 K CB -0.236 32.157 32.500 -0.177 0.000 0.737 635 K HN 0.298 nan 8.250 nan 0.000 0.460 636 I N 1.099 121.648 120.570 -0.034 0.000 2.248 636 I HA -0.274 3.894 4.170 -0.003 0.000 0.248 636 I C 1.991 178.199 176.117 0.152 0.000 1.107 636 I CA 1.314 62.634 61.300 0.032 0.000 1.373 636 I CB -0.707 37.301 38.000 0.014 0.000 1.055 636 I HN 0.205 nan 8.210 nan 0.000 0.418 637 R N 0.394 120.978 120.500 0.140 0.000 2.285 637 R HA -0.142 4.196 4.340 -0.003 0.000 0.213 637 R C 1.952 178.475 176.300 0.372 0.000 1.068 637 R CA 0.559 56.829 56.100 0.283 0.000 1.004 637 R CB -0.195 30.071 30.300 -0.057 0.000 0.873 637 R HN 0.581 nan 8.270 nan 0.000 0.467 638 Q N -0.118 119.779 119.800 0.161 0.000 2.369 638 Q HA -0.007 4.331 4.340 -0.003 0.000 0.206 638 Q C 1.768 177.829 176.000 0.102 0.000 0.963 638 Q CA 1.071 56.929 55.803 0.093 0.000 0.894 638 Q CB 0.164 28.820 28.738 -0.138 0.000 0.965 638 Q HN 0.316 nan 8.270 nan 0.000 0.475 639 A N 0.086 122.950 122.820 0.074 0.000 2.208 639 A HA 0.052 4.370 4.320 -0.003 0.000 0.209 639 A C 0.096 177.584 177.584 -0.159 0.000 1.161 639 A CA 0.130 52.118 52.037 -0.081 0.000 0.782 639 A CB 0.071 18.951 19.000 -0.200 0.000 0.816 639 A HN 0.159 nan 8.150 nan 0.000 0.477 640 F N 0.531 120.595 119.950 0.190 0.000 2.361 640 F HA 0.461 4.986 4.527 -0.003 0.000 0.364 640 F C 0.328 176.237 175.800 0.182 0.000 1.120 640 F CA -0.587 57.544 58.000 0.219 0.000 1.102 640 F CB 1.487 40.745 39.000 0.431 0.000 1.183 640 F HN 0.060 nan 8.300 nan 0.000 0.476 641 V N 1.723 121.768 119.914 0.218 0.000 3.126 641 V HA 0.757 4.876 4.120 -0.003 0.000 0.314 641 V C -2.848 173.318 176.094 0.121 0.000 1.138 641 V CA -3.261 59.136 62.300 0.161 0.000 1.034 641 V CB 1.869 33.749 31.823 0.095 0.000 1.075 641 V HN 0.320 nan 8.190 nan 0.000 0.442 642 P HA 0.196 nan 4.420 nan 0.000 0.269 642 P C 0.730 178.028 177.300 -0.003 0.000 1.215 642 P CA 0.350 63.517 63.100 0.112 0.000 0.780 642 P CB 0.721 32.541 31.700 0.202 0.000 0.898 643 S N -0.146 115.500 115.700 -0.091 0.000 2.561 643 S HA 0.038 4.507 4.470 -0.003 0.000 0.225 643 S C 0.329 174.727 174.600 -0.336 0.000 0.977 643 S CA 0.422 58.506 58.200 -0.193 0.000 0.926 643 S CB -0.414 62.671 63.200 -0.193 0.000 0.769 643 S HN 0.481 nan 8.310 nan 0.000 0.533 644 E N 1.243 121.153 120.200 -0.484 0.000 2.367 644 E HA 0.434 4.782 4.350 -0.003 0.000 0.273 644 E C -1.065 175.375 176.600 -0.268 0.000 0.903 644 E CA -0.789 55.274 56.400 -0.563 0.000 0.764 644 E CB 2.185 31.162 29.700 -1.205 0.000 1.252 644 E HN 0.339 nan 8.360 nan 0.000 0.446 645 S N 1.308 116.938 115.700 -0.118 0.000 2.572 645 S HA 0.093 4.561 4.470 -0.003 0.000 0.279 645 S C 0.117 174.820 174.600 0.172 0.000 1.341 645 S CA -0.377 57.841 58.200 0.029 0.000 1.043 645 S CB 0.389 63.602 63.200 0.021 0.000 0.887 645 S HN 0.699 nan 8.310 nan 0.000 0.516 646 D N -1.053 119.461 120.400 0.190 0.000 3.090 646 D HA -0.122 4.516 4.640 -0.003 0.000 0.215 646 D C -0.976 175.519 176.300 0.323 0.000 1.140 646 D CA 1.262 55.393 54.000 0.218 0.000 0.937 646 D CB -1.423 39.487 40.800 0.183 0.000 1.108 646 D HN 0.635 nan 8.370 nan 0.000 0.420 647 W N 0.101 121.405 121.300 0.007 0.000 2.578 647 W HA 0.749 5.407 4.660 -0.003 0.000 0.364 647 W C 0.576 177.108 176.519 0.022 0.000 1.144 647 W CA -0.394 56.947 57.345 -0.007 0.000 1.242 647 W CB 0.690 30.137 29.460 -0.022 0.000 1.382 647 W HN -0.187 nan 8.180 nan 0.000 0.625 648 L N 2.322 123.670 121.223 0.209 0.000 2.409 648 L HA 0.488 4.826 4.340 -0.003 0.000 0.255 648 L C -0.773 176.212 176.870 0.191 0.000 1.027 648 L CA -1.312 53.643 54.840 0.191 0.000 0.834 648 L CB 1.796 43.954 42.059 0.166 0.000 1.426 648 L HN -0.006 nan 8.230 nan 0.000 0.411 649 I N 1.404 122.109 120.570 0.224 0.000 2.353 649 I HA 0.306 4.474 4.170 -0.003 0.000 0.293 649 I C -0.749 175.539 176.117 0.286 0.000 0.992 649 I CA -0.002 61.419 61.300 0.202 0.000 1.268 649 I CB 1.121 39.229 38.000 0.180 0.000 1.387 649 I HN 0.356 nan 8.210 nan 0.000 0.478 650 F N 5.661 125.660 119.950 0.082 0.000 2.477 650 F HA 0.719 5.244 4.527 -0.003 0.000 0.335 650 F C -0.470 175.387 175.800 0.096 0.000 1.130 650 F CA -0.492 57.581 58.000 0.121 0.000 0.948 650 F CB 1.495 40.501 39.000 0.011 0.000 1.154 650 F HN 0.499 nan 8.300 nan 0.000 0.439 651 A N 4.770 127.454 122.820 -0.226 0.000 2.343 651 A HA 0.893 5.211 4.320 -0.003 0.000 0.308 651 A C -1.434 176.026 177.584 -0.207 0.000 1.092 651 A CA -0.340 51.653 52.037 -0.073 0.000 0.751 651 A CB 0.941 20.003 19.000 0.103 0.000 1.203 651 A HN 1.176 nan 8.150 nan 0.000 0.452 652 A N 3.137 125.930 122.820 -0.046 0.000 2.343 652 A HA 0.767 5.085 4.320 -0.003 0.000 0.316 652 A C -0.981 176.585 177.584 -0.029 0.000 1.104 652 A CA -0.511 51.506 52.037 -0.033 0.000 0.768 652 A CB 0.877 19.920 19.000 0.071 0.000 1.213 652 A HN 0.899 nan 8.150 nan 0.000 0.456 653 D N 1.367 121.743 120.400 -0.040 0.000 2.671 653 D HA 0.393 5.031 4.640 -0.003 0.000 0.232 653 D C -1.274 175.001 176.300 -0.042 0.000 1.114 653 D CA -0.339 53.657 54.000 -0.006 0.000 0.858 653 D CB 0.962 41.810 40.800 0.080 0.000 1.544 653 D HN 0.405 nan 8.370 nan 0.000 0.471 654 Y N 0.440 120.766 120.300 0.044 0.000 2.359 654 Y HA 0.173 4.721 4.550 -0.003 0.000 0.330 654 Y C 1.387 177.295 175.900 0.014 0.000 1.143 654 Y CA 0.092 58.202 58.100 0.017 0.000 1.318 654 Y CB 1.278 39.738 38.460 0.000 0.000 1.234 654 Y HN 0.305 nan 8.280 nan 0.000 0.522 655 S N 4.370 120.164 115.700 0.155 0.000 2.430 655 S HA 0.113 4.581 4.470 -0.003 0.000 0.289 655 S C -0.328 174.302 174.600 0.049 0.000 1.143 655 S CA -0.720 57.535 58.200 0.092 0.000 1.067 655 S CB 0.073 63.314 63.200 0.068 0.000 0.964 655 S HN 0.725 nan 8.310 nan 0.000 0.485 656 Q N 2.831 122.657 119.800 0.043 0.000 2.435 656 Q HA -0.221 4.117 4.340 -0.003 0.000 0.312 656 Q C 0.672 176.597 176.000 -0.126 0.000 1.333 656 Q CA 0.758 56.551 55.803 -0.016 0.000 0.883 656 Q CB -2.210 26.553 28.738 0.041 0.000 1.170 656 Q HN 0.914 nan 8.270 nan 0.000 0.443 657 I N -0.637 119.887 120.570 -0.077 0.000 2.286 657 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 657 I C 2.080 178.088 176.117 -0.182 0.000 1.115 657 I CA 1.614 62.807 61.300 -0.178 0.000 1.392 657 I CB 0.224 38.082 38.000 -0.237 0.000 1.065 657 I HN 0.367 nan 8.210 nan 0.000 0.418 658 E N 0.488 120.629 120.200 -0.097 0.000 2.051 658 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 658 E C 2.236 178.783 176.600 -0.088 0.000 0.991 658 E CA 1.505 57.865 56.400 -0.066 0.000 0.799 658 E CB -0.160 29.541 29.700 0.001 0.000 0.748 658 E HN 0.520 nan 8.360 nan 0.000 0.449 659 L N 0.333 121.506 121.223 -0.084 0.000 2.217 659 L HA -0.118 4.220 4.340 -0.003 0.000 0.211 659 L C 2.489 179.294 176.870 -0.108 0.000 1.107 659 L CA 0.793 55.630 54.840 -0.005 0.000 0.783 659 L CB -0.188 41.976 42.059 0.174 0.000 0.919 659 L HN 0.045 nan 8.230 nan 0.000 0.442 660 R N -0.819 119.388 120.500 -0.489 0.000 2.090 660 R HA -0.087 4.251 4.340 -0.003 0.000 0.228 660 R C 2.250 178.391 176.300 -0.265 0.000 1.110 660 R CA 0.905 56.596 56.100 -0.682 0.000 0.973 660 R CB -0.284 29.557 30.300 -0.764 0.000 0.869 660 R HN 0.144 nan 8.270 nan 0.000 0.440 661 V N 1.384 121.174 119.914 -0.206 0.000 2.358 661 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 661 V C 2.147 178.195 176.094 -0.076 0.000 1.047 661 V CA 1.390 63.614 62.300 -0.126 0.000 1.035 661 V CB -0.393 31.350 31.823 -0.133 0.000 0.658 661 V HN 0.244 nan 8.190 nan 0.000 0.452 662 L N 1.087 122.252 121.223 -0.096 0.000 2.046 662 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 662 L C 2.443 179.264 176.870 -0.082 0.000 1.077 662 L CA 2.424 57.187 54.840 -0.129 0.000 0.747 662 L CB -1.025 40.993 42.059 -0.068 0.000 0.896 662 L HN 0.215 nan 8.230 nan 0.000 0.432 663 A N -1.204 121.628 122.820 0.020 0.000 1.908 663 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 663 A C 2.291 179.899 177.584 0.040 0.000 1.181 663 A CA 1.911 54.000 52.037 0.087 0.000 0.627 663 A CB -1.116 18.016 19.000 0.221 0.000 0.818 663 A HN 0.760 nan 8.150 nan 0.000 0.445 664 H N -0.089 118.944 119.070 -0.061 0.000 2.270 664 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 664 H C 1.761 177.041 175.328 -0.080 0.000 1.077 664 H CA 2.215 58.224 56.048 -0.064 0.000 1.294 664 H CB -0.275 29.435 29.762 -0.088 0.000 1.371 664 H HN 0.409 nan 8.280 nan 0.000 0.491 665 I N 0.149 120.631 120.570 -0.147 0.000 2.226 665 I HA -0.207 3.962 4.170 -0.003 0.000 0.245 665 I C 2.591 178.560 176.117 -0.247 0.000 1.100 665 I CA 1.121 62.279 61.300 -0.236 0.000 1.374 665 I CB -0.420 37.420 38.000 -0.266 0.000 1.057 665 I HN 0.446 nan 8.210 nan 0.000 0.413 666 A N -0.358 122.308 122.820 -0.256 0.000 2.119 666 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 666 A C 1.108 178.680 177.584 -0.019 0.000 1.152 666 A CA 0.342 52.325 52.037 -0.091 0.000 0.708 666 A CB -0.330 18.650 19.000 -0.033 0.000 0.805 666 A HN 0.510 nan 8.150 nan 0.000 0.460 667 E N 0.371 120.533 120.200 -0.063 0.000 2.360 667 E HA -0.187 4.162 4.350 -0.003 0.000 0.238 667 E C -0.601 176.012 176.600 0.022 0.000 1.186 667 E CA 0.635 57.012 56.400 -0.039 0.000 0.719 667 E CB -1.292 28.374 29.700 -0.057 0.000 1.236 667 E HN 0.732 nan 8.360 nan 0.000 0.386 668 D N 0.485 120.922 120.400 0.061 0.000 2.317 668 D HA -0.005 4.633 4.640 -0.003 0.000 0.252 668 D C 0.775 177.129 176.300 0.090 0.000 1.174 668 D CA -0.251 53.811 54.000 0.104 0.000 0.866 668 D CB 0.782 41.696 40.800 0.189 0.000 1.127 668 D HN 0.024 nan 8.370 nan 0.000 0.467 669 D N 3.394 123.824 120.400 0.050 0.000 2.104 669 D HA -0.207 4.431 4.640 -0.003 0.000 0.194 669 D C 1.499 177.814 176.300 0.025 0.000 0.994 669 D CA 1.027 55.043 54.000 0.027 0.000 0.830 669 D CB 0.004 40.803 40.800 -0.002 0.000 0.959 669 D HN 0.489 nan 8.370 nan 0.000 0.452 670 N N 0.243 118.943 118.700 -0.001 0.000 2.120 670 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 670 N C 1.692 177.259 175.510 0.096 0.000 1.024 670 N CA 0.533 53.551 53.050 -0.053 0.000 0.852 670 N CB -0.351 37.948 38.487 -0.313 0.000 1.003 670 N HN 0.050 nan 8.380 nan 0.000 0.424 671 L N 0.326 121.711 121.223 0.269 0.000 2.093 671 L HA 0.095 4.433 4.340 -0.003 0.000 0.208 671 L C 2.128 179.100 176.870 0.170 0.000 1.085 671 L CA 1.361 56.352 54.840 0.251 0.000 0.755 671 L CB -0.451 41.750 42.059 0.237 0.000 0.904 671 L HN 0.268 nan 8.230 nan 0.000 0.435 672 M N -1.234 118.464 119.600 0.164 0.000 2.175 672 M HA -0.179 4.299 4.480 -0.003 0.000 0.264 672 M C 2.123 178.498 176.300 0.126 0.000 1.063 672 M CA 1.662 57.063 55.300 0.170 0.000 1.119 672 M CB -0.330 32.336 32.600 0.111 0.000 1.377 672 M HN 0.213 nan 8.290 nan 0.000 0.415 673 E N 0.985 121.224 120.200 0.065 0.000 2.106 673 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 673 E C 1.837 178.438 176.600 0.001 0.000 0.984 673 E CA 1.762 58.179 56.400 0.028 0.000 0.806 673 E CB -0.141 29.558 29.700 -0.002 0.000 0.750 673 E HN 0.378 nan 8.360 nan 0.000 0.458 674 A N -0.163 122.627 122.820 -0.050 0.000 1.883 674 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 674 A C 2.162 179.628 177.584 -0.196 0.000 1.186 674 A CA 1.615 53.549 52.037 -0.172 0.000 0.624 674 A CB -1.043 17.778 19.000 -0.299 0.000 0.822 674 A HN 0.424 nan 8.150 nan 0.000 0.444 675 F N -0.780 119.175 119.950 0.009 0.000 2.325 675 F HA -0.028 4.497 4.527 -0.003 0.000 0.299 675 F C 2.564 178.366 175.800 0.004 0.000 1.090 675 F CA 0.920 58.919 58.000 -0.002 0.000 1.392 675 F CB -0.044 38.953 39.000 -0.004 0.000 1.053 675 F HN 0.091 nan 8.300 nan 0.000 0.521 676 R N 0.100 120.701 120.500 0.167 0.000 2.148 676 R HA -0.046 4.292 4.340 -0.003 0.000 0.227 676 R C 1.692 178.031 176.300 0.066 0.000 1.103 676 R CA 0.855 57.016 56.100 0.102 0.000 0.983 676 R CB -0.156 30.188 30.300 0.072 0.000 0.874 676 R HN 0.238 nan 8.270 nan 0.000 0.451 677 R N 0.270 120.796 120.500 0.043 0.000 2.317 677 R HA -0.005 4.333 4.340 -0.003 0.000 0.208 677 R C -0.151 176.162 176.300 0.022 0.000 0.914 677 R CA 0.120 56.231 56.100 0.017 0.000 1.060 677 R CB 0.135 30.429 30.300 -0.011 0.000 1.015 677 R HN 0.041 nan 8.270 nan 0.000 0.498 678 D N 1.217 121.653 120.400 0.059 0.000 2.701 678 D HA -0.171 4.467 4.640 -0.003 0.000 0.235 678 D C -0.711 175.600 176.300 0.019 0.000 1.155 678 D CA 0.567 54.615 54.000 0.080 0.000 0.649 678 D CB -0.943 39.899 40.800 0.070 0.000 1.050 678 D HN 0.200 nan 8.370 nan 0.000 0.425 679 L N -0.099 121.095 121.223 -0.049 0.000 2.466 679 L HA 0.209 4.547 4.340 -0.003 0.000 0.257 679 L C 1.180 177.988 176.870 -0.105 0.000 1.189 679 L CA -0.475 54.316 54.840 -0.083 0.000 0.813 679 L CB 0.320 42.306 42.059 -0.122 0.000 1.118 679 L HN 0.104 nan 8.230 nan 0.000 0.471 680 D N 1.465 121.816 120.400 -0.081 0.000 2.342 680 D HA -0.029 4.609 4.640 -0.003 0.000 0.260 680 D C 0.778 176.982 176.300 -0.161 0.000 1.278 680 D CA -0.103 53.846 54.000 -0.084 0.000 0.910 680 D CB 0.894 41.674 40.800 -0.033 0.000 1.079 680 D HN 0.402 nan 8.370 nan 0.000 0.496 681 I N 5.318 125.718 120.570 -0.283 0.000 2.264 681 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 681 I C 1.767 177.703 176.117 -0.302 0.000 1.111 681 I CA 1.553 62.612 61.300 -0.403 0.000 1.382 681 I CB -0.232 37.459 38.000 -0.515 0.000 1.060 681 I HN 0.504 nan 8.210 nan 0.000 0.418 682 H N -0.747 118.273 119.070 -0.083 0.000 2.395 682 H HA 0.003 4.557 4.556 -0.003 0.000 0.299 682 H C 2.206 177.514 175.328 -0.033 0.000 1.070 682 H CA 1.750 57.759 56.048 -0.066 0.000 1.356 682 H CB -0.856 28.871 29.762 -0.058 0.000 1.401 682 H HN 0.299 nan 8.280 nan 0.000 0.524 683 T N 1.150 115.745 114.554 0.068 0.000 2.777 683 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 683 T C 2.115 176.827 174.700 0.020 0.000 1.040 683 T CA 1.591 63.718 62.100 0.046 0.000 1.141 683 T CB 0.104 68.985 68.868 0.022 0.000 0.868 683 T HN 0.179 nan 8.240 nan 0.000 0.444 684 K N 1.384 121.771 120.400 -0.021 0.000 2.057 684 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 684 K C 2.192 178.804 176.600 0.021 0.000 1.049 684 K CA 1.780 58.052 56.287 -0.026 0.000 0.931 684 K CB -1.005 31.450 32.500 -0.076 0.000 0.714 684 K HN 0.209 nan 8.250 nan 0.000 0.440 685 T N 0.431 115.011 114.554 0.044 0.000 2.746 685 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 685 T C 1.808 176.498 174.700 -0.016 0.000 1.039 685 T CA 1.414 63.571 62.100 0.095 0.000 1.142 685 T CB -0.513 68.404 68.868 0.082 0.000 0.866 685 T HN 0.414 nan 8.240 nan 0.000 0.444 686 A N 1.378 124.199 122.820 0.002 0.000 1.877 686 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 686 A C 2.336 179.950 177.584 0.050 0.000 1.186 686 A CA 1.521 53.581 52.037 0.040 0.000 0.620 686 A CB -0.703 18.425 19.000 0.213 0.000 0.822 686 A HN 0.449 nan 8.150 nan 0.000 0.443 687 M N -0.514 119.109 119.600 0.038 0.000 2.106 687 M HA -0.201 4.277 4.480 -0.003 0.000 0.259 687 M C 1.595 177.874 176.300 -0.034 0.000 1.068 687 M CA 1.887 57.198 55.300 0.019 0.000 1.100 687 M CB -0.552 32.045 32.600 -0.006 0.000 1.351 687 M HN 0.335 nan 8.290 nan 0.000 0.404 688 D N 0.493 120.841 120.400 -0.087 0.000 2.091 688 D HA -0.089 4.549 4.640 -0.003 0.000 0.199 688 D C 1.873 178.062 176.300 -0.185 0.000 0.980 688 D CA 1.454 55.360 54.000 -0.156 0.000 0.831 688 D CB -0.423 40.237 40.800 -0.233 0.000 0.987 688 D HN 0.534 nan 8.370 nan 0.000 0.460 689 I N -2.561 117.842 120.570 -0.279 0.000 2.546 689 I HA -0.091 4.077 4.170 -0.003 0.000 0.255 689 I C 1.073 176.931 176.117 -0.432 0.000 1.163 689 I CA 1.139 62.189 61.300 -0.417 0.000 1.457 689 I CB -0.303 37.312 38.000 -0.643 0.000 1.092 689 I HN -0.222 nan 8.210 nan 0.000 0.434 690 F N 1.646 121.559 119.950 -0.062 0.000 2.695 690 F HA 0.314 4.839 4.527 -0.003 0.000 0.303 690 F C 0.639 176.421 175.800 -0.031 0.000 1.091 690 F CA -0.829 57.140 58.000 -0.052 0.000 1.300 690 F CB -0.679 38.278 39.000 -0.071 0.000 1.071 690 F HN 0.135 nan 8.300 nan 0.000 0.578 691 Q N 0.733 120.577 119.800 0.074 0.000 2.443 691 Q HA -0.131 4.207 4.340 -0.003 0.000 0.337 691 Q C -0.626 175.404 176.000 0.049 0.000 1.401 691 Q CA 0.505 56.329 55.803 0.036 0.000 0.943 691 Q CB -1.790 26.967 28.738 0.032 0.000 1.177 691 Q HN 0.328 nan 8.270 nan 0.000 0.394 692 V N -3.326 116.620 119.914 0.053 0.000 3.130 692 V HA 0.854 4.973 4.120 -0.003 0.000 0.310 692 V C 0.435 176.541 176.094 0.021 0.000 1.158 692 V CA -0.493 61.832 62.300 0.041 0.000 1.029 692 V CB 2.189 34.046 31.823 0.057 0.000 1.057 692 V HN 0.372 nan 8.190 nan 0.000 0.436 693 S N -0.034 115.673 115.700 0.010 0.000 2.624 693 S HA 0.274 4.743 4.470 -0.003 0.000 0.263 693 S C 0.960 175.564 174.600 0.005 0.000 1.287 693 S CA 0.580 58.781 58.200 0.001 0.000 0.990 693 S CB 1.001 64.199 63.200 -0.003 0.000 0.950 693 S HN 1.075 nan 8.310 nan 0.000 0.561 694 E N 0.451 120.651 120.200 -0.001 0.000 2.085 694 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 694 E C 0.829 177.431 176.600 0.003 0.000 0.994 694 E CA 1.716 58.117 56.400 0.001 0.000 0.801 694 E CB -0.276 29.421 29.700 -0.006 0.000 0.743 694 E HN 0.731 nan 8.360 nan 0.000 0.453 695 D N 0.373 120.773 120.400 -0.000 0.000 2.218 695 D HA -0.126 4.512 4.640 -0.003 0.000 0.204 695 D C 1.089 177.388 176.300 -0.000 0.000 0.976 695 D CA 0.934 54.933 54.000 -0.001 0.000 0.853 695 D CB -0.042 40.756 40.800 -0.003 0.000 0.939 695 D HN 0.377 nan 8.370 nan 0.000 0.481 696 E N -0.188 120.013 120.200 0.003 0.000 2.489 696 E HA 0.060 4.408 4.350 -0.003 0.000 0.193 696 E C -0.047 176.555 176.600 0.003 0.000 1.057 696 E CA -0.106 56.295 56.400 0.001 0.000 0.866 696 E CB 0.853 30.555 29.700 0.005 0.000 0.916 696 E HN 0.002 nan 8.360 nan 0.000 0.500 697 V N 3.059 122.981 119.914 0.013 0.000 2.439 697 V HA 0.020 4.138 4.120 -0.003 0.000 0.271 697 V C 0.749 176.844 176.094 0.002 0.000 1.040 697 V CA -0.112 62.202 62.300 0.022 0.000 1.002 697 V CB 0.511 32.359 31.823 0.042 0.000 1.000 697 V HN 0.227 nan 8.190 nan 0.000 0.477 698 T N 3.581 118.123 114.554 -0.021 0.000 2.874 698 T HA 0.366 4.715 4.350 -0.003 0.000 0.281 698 T C -1.710 172.978 174.700 -0.020 0.000 0.994 698 T CA -1.894 60.189 62.100 -0.028 0.000 1.015 698 T CB 1.549 70.386 68.868 -0.052 0.000 1.028 698 T HN 0.354 nan 8.240 nan 0.000 0.523 699 P HA -0.085 nan 4.420 nan 0.000 0.215 699 P C 1.444 178.736 177.300 -0.013 0.000 1.153 699 P CA 0.953 64.048 63.100 -0.009 0.000 0.853 699 P CB -0.038 31.656 31.700 -0.010 0.000 0.788 700 N N -1.304 117.378 118.700 -0.030 0.000 2.166 700 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 700 N C 1.630 177.110 175.510 -0.050 0.000 1.019 700 N CA 1.272 54.301 53.050 -0.036 0.000 0.856 700 N CB -0.569 37.887 38.487 -0.050 0.000 0.993 700 N HN 0.034 nan 8.380 nan 0.000 0.426 701 M N -0.418 119.129 119.600 -0.088 0.000 2.117 701 M HA -0.116 4.362 4.480 -0.003 0.000 0.262 701 M C 2.297 178.658 176.300 0.101 0.000 1.065 701 M CA 1.243 56.481 55.300 -0.103 0.000 1.114 701 M CB -0.193 32.322 32.600 -0.141 0.000 1.361 701 M HN 0.138 nan 8.290 nan 0.000 0.408 702 R N 0.439 120.978 120.500 0.065 0.000 2.081 702 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 702 R C 2.318 178.640 176.300 0.037 0.000 1.131 702 R CA 1.592 57.737 56.100 0.075 0.000 0.960 702 R CB -0.204 30.129 30.300 0.055 0.000 0.856 702 R HN 0.262 nan 8.270 nan 0.000 0.436 703 R N 0.405 120.917 120.500 0.019 0.000 2.083 703 R HA -0.176 4.163 4.340 -0.003 0.000 0.237 703 R C 2.177 178.491 176.300 0.024 0.000 1.137 703 R CA 2.105 58.207 56.100 0.003 0.000 0.951 703 R CB -0.121 30.186 30.300 0.012 0.000 0.851 703 R HN 0.415 nan 8.270 nan 0.000 0.434 704 Q N -0.555 119.285 119.800 0.066 0.000 2.119 704 Q HA -0.080 4.258 4.340 -0.003 0.000 0.201 704 Q C 2.121 178.159 176.000 0.064 0.000 0.972 704 Q CA 1.301 57.171 55.803 0.111 0.000 0.847 704 Q CB -0.024 28.815 28.738 0.168 0.000 0.903 704 Q HN 0.444 nan 8.270 nan 0.000 0.433 705 A N 1.730 124.593 122.820 0.072 0.000 1.930 705 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 705 A C 2.044 179.602 177.584 -0.043 0.000 1.175 705 A CA 1.525 53.552 52.037 -0.016 0.000 0.627 705 A CB -0.372 18.648 19.000 0.034 0.000 0.815 705 A HN 0.215 nan 8.150 nan 0.000 0.443 706 K N -0.198 120.138 120.400 -0.106 0.000 2.057 706 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 706 K C 2.125 178.623 176.600 -0.170 0.000 1.049 706 K CA 1.228 57.289 56.287 -0.376 0.000 0.931 706 K CB -0.336 31.815 32.500 -0.582 0.000 0.714 706 K HN 0.346 nan 8.250 nan 0.000 0.440 707 A N 0.653 123.474 122.820 0.002 0.000 1.933 707 A HA -0.098 4.221 4.320 -0.003 0.000 0.218 707 A C 2.206 179.814 177.584 0.039 0.000 1.175 707 A CA 1.554 53.660 52.037 0.115 0.000 0.628 707 A CB -0.564 18.498 19.000 0.105 0.000 0.814 707 A HN 0.183 nan 8.150 nan 0.000 0.444 708 V N 0.980 120.876 119.914 -0.030 0.000 2.343 708 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 708 V C 2.299 178.230 176.094 -0.272 0.000 1.051 708 V CA 2.093 64.318 62.300 -0.125 0.000 1.036 708 V CB -0.933 30.798 31.823 -0.153 0.000 0.654 708 V HN 0.554 nan 8.190 nan 0.000 0.451 709 N N -0.253 118.294 118.700 -0.255 0.000 2.166 709 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 709 N C 1.696 176.995 175.510 -0.352 0.000 1.019 709 N CA 1.431 54.285 53.050 -0.326 0.000 0.856 709 N CB -0.394 37.978 38.487 -0.192 0.000 0.993 709 N HN 0.416 nan 8.380 nan 0.000 0.426 710 F N 1.167 120.927 119.950 -0.316 0.000 2.134 710 F HA -0.020 4.505 4.527 -0.003 0.000 0.299 710 F C 2.548 177.966 175.800 -0.637 0.000 1.097 710 F CA 1.156 58.809 58.000 -0.579 0.000 1.264 710 F CB -1.014 37.678 39.000 -0.514 0.000 1.001 710 F HN 0.058 nan 8.300 nan 0.000 0.479 711 G N 0.456 109.172 108.800 -0.140 0.000 2.446 711 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 711 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 711 G C 1.747 176.590 174.900 -0.095 0.000 1.168 711 G CA 0.950 46.008 45.100 -0.072 0.000 0.771 711 G HN 0.199 nan 8.290 nan 0.000 0.551 712 I N 0.924 121.353 120.570 -0.236 0.000 2.163 712 I HA -0.128 4.040 4.170 -0.003 0.000 0.243 712 I C 2.961 179.046 176.117 -0.053 0.000 1.085 712 I CA 0.846 62.008 61.300 -0.229 0.000 1.347 712 I CB -1.122 36.562 38.000 -0.527 0.000 1.044 712 I HN 0.050 nan 8.210 nan 0.000 0.408 713 V N -0.152 119.707 119.914 -0.092 0.000 2.427 713 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 713 V C 2.236 178.469 176.094 0.231 0.000 1.051 713 V CA 1.446 63.764 62.300 0.031 0.000 1.048 713 V CB -0.802 30.998 31.823 -0.038 0.000 0.666 713 V HN 0.371 nan 8.190 nan 0.000 0.456 714 Y N 0.345 120.703 120.300 0.096 0.000 2.544 714 Y HA 0.335 4.884 4.550 -0.003 0.000 0.286 714 Y C 1.516 177.463 175.900 0.078 0.000 1.141 714 Y CA 0.109 58.264 58.100 0.092 0.000 1.299 714 Y CB 0.337 38.850 38.460 0.087 0.000 1.030 714 Y HN 0.431 nan 8.280 nan 0.000 0.543 715 G N 1.806 110.741 108.800 0.224 0.000 2.698 715 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.360 715 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.360 715 G C -0.726 174.252 174.900 0.129 0.000 1.005 715 G CA -0.886 44.306 45.100 0.154 0.000 1.293 715 G HN 0.156 nan 8.290 nan 0.000 0.590 716 I N 2.016 122.655 120.570 0.114 0.000 2.919 716 I HA 0.409 4.577 4.170 -0.003 0.000 0.303 716 I C 0.803 176.983 176.117 0.105 0.000 1.221 716 I CA 1.282 62.632 61.300 0.085 0.000 1.444 716 I CB 0.705 38.735 38.000 0.049 0.000 1.331 716 I HN 1.249 nan 8.210 nan 0.000 0.572 717 S N 4.215 119.970 115.700 0.091 0.000 2.566 717 S HA 0.416 4.884 4.470 -0.003 0.000 0.273 717 S C 0.234 174.900 174.600 0.110 0.000 1.157 717 S CA -0.908 57.357 58.200 0.109 0.000 0.938 717 S CB 1.349 64.607 63.200 0.096 0.000 1.087 717 S HN 0.593 nan 8.310 nan 0.000 0.474 718 D N 1.574 122.051 120.400 0.129 0.000 2.137 718 D HA -0.185 4.453 4.640 -0.003 0.000 0.189 718 D C 1.437 177.806 176.300 0.115 0.000 0.998 718 D CA 2.227 56.293 54.000 0.109 0.000 0.839 718 D CB -0.559 40.312 40.800 0.119 0.000 0.962 718 D HN 0.717 nan 8.370 nan 0.000 0.446 719 Y N 1.383 121.705 120.300 0.037 0.000 2.114 719 Y HA -0.197 4.351 4.550 -0.003 0.000 0.282 719 Y C 2.391 178.306 175.900 0.025 0.000 1.165 719 Y CA 2.267 60.383 58.100 0.027 0.000 1.148 719 Y CB -0.708 37.772 38.460 0.033 0.000 0.972 719 Y HN -0.001 nan 8.280 nan 0.000 0.504 720 G N 0.107 108.904 108.800 -0.006 0.000 2.421 720 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.216 720 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.216 720 G C 1.611 176.462 174.900 -0.082 0.000 1.171 720 G CA 1.082 46.134 45.100 -0.080 0.000 0.775 720 G HN 0.453 nan 8.290 nan 0.000 0.543 721 L N 1.403 122.614 121.223 -0.019 0.000 2.046 721 L HA 0.168 4.506 4.340 -0.003 0.000 0.208 721 L C 3.093 179.944 176.870 -0.032 0.000 1.077 721 L CA 2.144 56.986 54.840 0.002 0.000 0.747 721 L CB -0.793 41.287 42.059 0.036 0.000 0.896 721 L HN 0.245 nan 8.230 nan 0.000 0.432 722 A N -0.992 121.785 122.820 -0.071 0.000 1.908 722 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 722 A C 2.274 179.783 177.584 -0.126 0.000 1.181 722 A CA 1.905 53.887 52.037 -0.092 0.000 0.627 722 A CB -0.758 18.193 19.000 -0.081 0.000 0.818 722 A HN 0.584 nan 8.150 nan 0.000 0.445 723 Q N 0.602 120.263 119.800 -0.233 0.000 2.084 723 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 723 Q C 1.941 177.874 176.000 -0.113 0.000 0.978 723 Q CA 2.124 57.786 55.803 -0.236 0.000 0.844 723 Q CB -0.510 27.982 28.738 -0.409 0.000 0.898 723 Q HN 0.770 nan 8.270 nan 0.000 0.426 724 N N -0.551 118.101 118.700 -0.080 0.000 2.216 724 N HA -0.106 4.632 4.740 -0.003 0.000 0.183 724 N C 1.274 176.782 175.510 -0.002 0.000 1.017 724 N CA 1.026 54.058 53.050 -0.030 0.000 0.861 724 N CB 0.032 38.514 38.487 -0.008 0.000 0.986 724 N HN 0.369 nan 8.380 nan 0.000 0.428 725 L N 0.529 121.758 121.223 0.011 0.000 2.592 725 L HA 0.138 4.476 4.340 -0.003 0.000 0.227 725 L C -0.202 176.681 176.870 0.021 0.000 1.127 725 L CA -0.042 54.824 54.840 0.043 0.000 0.884 725 L CB -0.212 41.909 42.059 0.104 0.000 1.065 725 L HN 0.096 nan 8.230 nan 0.000 0.457 726 N N 1.931 120.626 118.700 -0.008 0.000 2.696 726 N HA -0.183 4.555 4.740 -0.003 0.000 0.256 726 N C -0.533 174.971 175.510 -0.011 0.000 1.031 726 N CA 1.243 54.287 53.050 -0.010 0.000 0.730 726 N CB -1.375 37.117 38.487 0.007 0.000 0.894 726 N HN 0.532 nan 8.380 nan 0.000 0.544 727 I N -4.036 116.514 120.570 -0.033 0.000 3.264 727 I HA 0.613 4.781 4.170 -0.003 0.000 0.315 727 I C 0.708 176.789 176.117 -0.060 0.000 1.154 727 I CA -1.129 60.140 61.300 -0.052 0.000 0.962 727 I CB 1.897 39.839 38.000 -0.097 0.000 1.265 727 I HN 0.064 nan 8.210 nan 0.000 0.463 728 S N 1.234 116.894 115.700 -0.066 0.000 2.600 728 S HA 0.295 4.763 4.470 -0.003 0.000 0.265 728 S C 0.901 175.469 174.600 -0.053 0.000 1.325 728 S CA -0.266 57.908 58.200 -0.043 0.000 1.002 728 S CB 1.381 64.559 63.200 -0.036 0.000 0.921 728 S HN 0.868 nan 8.310 nan 0.000 0.554 729 R N 0.600 121.096 120.500 -0.007 0.000 2.092 729 R HA -0.054 4.284 4.340 -0.003 0.000 0.231 729 R C 1.682 177.973 176.300 -0.015 0.000 1.119 729 R CA 1.392 57.500 56.100 0.014 0.000 0.970 729 R CB -0.281 30.059 30.300 0.067 0.000 0.864 729 R HN 0.628 nan 8.270 nan 0.000 0.440 730 K N 0.664 121.050 120.400 -0.022 0.000 2.026 730 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 730 K C 1.859 178.415 176.600 -0.073 0.000 1.048 730 K CA 1.771 58.043 56.287 -0.026 0.000 0.929 730 K CB -0.170 32.319 32.500 -0.017 0.000 0.713 730 K HN 0.314 nan 8.250 nan 0.000 0.439 731 E N 0.154 120.272 120.200 -0.136 0.000 2.077 731 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 731 E C 2.035 178.353 176.600 -0.471 0.000 0.989 731 E CA 1.106 57.335 56.400 -0.284 0.000 0.800 731 E CB -0.192 29.321 29.700 -0.312 0.000 0.746 731 E HN 0.349 nan 8.360 nan 0.000 0.452 732 A N 1.517 124.142 122.820 -0.325 0.000 1.933 732 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 732 A C 2.397 179.940 177.584 -0.068 0.000 1.175 732 A CA 1.608 53.503 52.037 -0.237 0.000 0.628 732 A CB -0.596 18.348 19.000 -0.094 0.000 0.814 732 A HN 0.290 nan 8.150 nan 0.000 0.444 733 A N -0.180 122.623 122.820 -0.028 0.000 1.933 733 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 733 A C 1.897 179.528 177.584 0.077 0.000 1.175 733 A CA 1.626 53.692 52.037 0.047 0.000 0.628 733 A CB -0.480 18.551 19.000 0.051 0.000 0.814 733 A HN 0.648 nan 8.150 nan 0.000 0.444 734 E N -0.769 119.457 120.200 0.043 0.000 2.077 734 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 734 E C 1.759 178.516 176.600 0.262 0.000 0.989 734 E CA 1.119 57.591 56.400 0.120 0.000 0.800 734 E CB -0.328 29.424 29.700 0.088 0.000 0.746 734 E HN 0.785 nan 8.360 nan 0.000 0.452 735 F N 0.789 120.771 119.950 0.053 0.000 2.095 735 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 735 F C 2.375 178.160 175.800 -0.025 0.000 1.104 735 F CA 0.388 58.400 58.000 0.019 0.000 1.232 735 F CB -0.177 38.841 39.000 0.030 0.000 0.987 735 F HN 0.013 nan 8.300 nan 0.000 0.475 736 I N 0.206 120.878 120.570 0.170 0.000 2.226 736 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 736 I C 2.439 178.561 176.117 0.009 0.000 1.100 736 I CA 1.517 62.803 61.300 -0.024 0.000 1.374 736 I CB -0.541 37.462 38.000 0.005 0.000 1.057 736 I HN 0.192 nan 8.210 nan 0.000 0.413 737 E N 1.186 121.479 120.200 0.156 0.000 2.077 737 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 737 E C 2.400 179.102 176.600 0.170 0.000 0.989 737 E CA 1.010 57.541 56.400 0.218 0.000 0.800 737 E CB 0.112 29.917 29.700 0.176 0.000 0.746 737 E HN 0.317 nan 8.360 nan 0.000 0.452 738 R N -0.279 120.294 120.500 0.122 0.000 2.081 738 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 738 R C 2.299 178.617 176.300 0.031 0.000 1.131 738 R CA 1.381 57.515 56.100 0.057 0.000 0.960 738 R CB -0.954 29.355 30.300 0.016 0.000 0.856 738 R HN 0.392 nan 8.270 nan 0.000 0.436 739 Y N 0.846 121.097 120.300 -0.082 0.000 2.114 739 Y HA -0.242 4.306 4.550 -0.003 0.000 0.284 739 Y C 2.034 177.993 175.900 0.098 0.000 1.143 739 Y CA 1.598 59.666 58.100 -0.054 0.000 1.135 739 Y CB -0.406 37.889 38.460 -0.275 0.000 0.980 739 Y HN -0.144 nan 8.280 nan 0.000 0.499 740 F N 0.836 120.948 119.950 0.271 0.000 2.269 740 F HA -0.145 4.380 4.527 -0.003 0.000 0.301 740 F C 2.284 178.107 175.800 0.038 0.000 1.082 740 F CA 1.492 59.600 58.000 0.179 0.000 1.360 740 F CB -0.823 38.288 39.000 0.185 0.000 1.041 740 F HN 0.200 nan 8.300 nan 0.000 0.512 741 E N -0.634 119.664 120.200 0.164 0.000 2.106 741 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 741 E C 2.232 178.775 176.600 -0.095 0.000 0.984 741 E CA 1.351 57.775 56.400 0.040 0.000 0.806 741 E CB -0.138 29.574 29.700 0.021 0.000 0.750 741 E HN 0.220 nan 8.360 nan 0.000 0.458 742 S N -0.179 115.387 115.700 -0.222 0.000 2.446 742 S HA 0.044 4.512 4.470 -0.003 0.000 0.225 742 S C 0.298 174.377 174.600 -0.867 0.000 1.016 742 S CA 0.483 58.349 58.200 -0.558 0.000 0.943 742 S CB 0.201 62.975 63.200 -0.710 0.000 0.786 742 S HN 0.114 nan 8.310 nan 0.000 0.508 743 F N 1.591 121.378 119.950 -0.271 0.000 2.523 743 F HA 0.348 4.873 4.527 -0.003 0.000 0.322 743 F C -1.867 173.944 175.800 0.018 0.000 1.361 743 F CA -2.150 55.736 58.000 -0.190 0.000 1.151 743 F CB 1.157 39.916 39.000 -0.402 0.000 1.391 743 F HN -0.020 nan 8.300 nan 0.000 0.566 744 P HA -0.156 nan 4.420 nan 0.000 0.219 744 P C 1.699 179.073 177.300 0.123 0.000 1.146 744 P CA 1.507 64.671 63.100 0.107 0.000 0.808 744 P CB 0.321 32.041 31.700 0.033 0.000 0.779 745 G N 0.293 109.175 108.800 0.137 0.000 2.408 745 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 745 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 745 G C 1.718 176.740 174.900 0.203 0.000 1.150 745 G CA 0.534 45.716 45.100 0.136 0.000 0.776 745 G HN 0.179 nan 8.290 nan 0.000 0.542 746 V N 0.789 120.878 119.914 0.292 0.000 2.427 746 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 746 V C 2.652 178.974 176.094 0.381 0.000 1.051 746 V CA 2.197 64.733 62.300 0.394 0.000 1.048 746 V CB -0.353 31.780 31.823 0.517 0.000 0.666 746 V HN 0.442 nan 8.190 nan 0.000 0.456 747 K N 0.350 120.912 120.400 0.271 0.000 2.026 747 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 747 K C 2.427 178.952 176.600 -0.125 0.000 1.048 747 K CA 1.672 57.834 56.287 -0.208 0.000 0.929 747 K CB -0.206 32.090 32.500 -0.340 0.000 0.713 747 K HN 0.296 nan 8.250 nan 0.000 0.439 748 R N -0.293 120.208 120.500 0.000 0.000 2.083 748 R HA -0.230 4.108 4.340 -0.003 0.000 0.237 748 R C 2.394 178.712 176.300 0.031 0.000 1.137 748 R CA 2.004 58.108 56.100 0.006 0.000 0.951 748 R CB -0.570 29.757 30.300 0.044 0.000 0.851 748 R HN 0.382 nan 8.270 nan 0.000 0.434 749 Y N 0.859 121.164 120.300 0.008 0.000 2.145 749 Y HA -0.234 4.314 4.550 -0.003 0.000 0.286 749 Y C 2.156 178.064 175.900 0.012 0.000 1.145 749 Y CA 1.820 59.931 58.100 0.018 0.000 1.148 749 Y CB -0.230 38.259 38.460 0.048 0.000 0.981 749 Y HN 0.021 nan 8.280 nan 0.000 0.507 750 M N 0.557 120.017 119.600 -0.234 0.000 2.108 750 M HA -0.204 4.274 4.480 -0.003 0.000 0.261 750 M C 1.989 178.127 176.300 -0.270 0.000 1.066 750 M CA 1.767 56.881 55.300 -0.309 0.000 1.107 750 M CB -1.198 31.378 32.600 -0.039 0.000 1.356 750 M HN 0.439 nan 8.290 nan 0.000 0.406 751 E N 0.060 120.138 120.200 -0.202 0.000 2.047 751 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 751 E C 1.863 178.373 176.600 -0.151 0.000 0.987 751 E CA 0.971 57.277 56.400 -0.157 0.000 0.799 751 E CB -0.118 29.503 29.700 -0.132 0.000 0.752 751 E HN 0.488 nan 8.360 nan 0.000 0.449 752 N N 0.936 119.545 118.700 -0.152 0.000 2.188 752 N HA -0.136 4.602 4.740 -0.003 0.000 0.184 752 N C 1.831 177.242 175.510 -0.165 0.000 1.018 752 N CA 0.647 53.623 53.050 -0.122 0.000 0.858 752 N CB -0.212 38.237 38.487 -0.062 0.000 0.989 752 N HN 0.103 nan 8.380 nan 0.000 0.426 753 I N 0.691 121.078 120.570 -0.305 0.000 2.315 753 I HA -0.145 4.023 4.170 -0.003 0.000 0.248 753 I C 1.821 177.821 176.117 -0.195 0.000 1.117 753 I CA 0.770 61.892 61.300 -0.296 0.000 1.404 753 I CB -0.137 37.508 38.000 -0.590 0.000 1.071 753 I HN -0.153 nan 8.210 nan 0.000 0.419 754 V N 0.036 119.838 119.914 -0.186 0.000 2.358 754 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 754 V C 2.448 178.486 176.094 -0.093 0.000 1.047 754 V CA 1.916 64.145 62.300 -0.118 0.000 1.035 754 V CB -0.703 31.059 31.823 -0.101 0.000 0.658 754 V HN 0.463 nan 8.190 nan 0.000 0.452 755 Q N 0.443 120.187 119.800 -0.095 0.000 2.079 755 Q HA -0.228 4.110 4.340 -0.003 0.000 0.200 755 Q C 2.213 178.165 176.000 -0.081 0.000 0.974 755 Q CA 2.217 57.976 55.803 -0.074 0.000 0.840 755 Q CB -0.302 28.397 28.738 -0.066 0.000 0.898 755 Q HN 0.733 nan 8.270 nan 0.000 0.430 756 E N -0.940 119.202 120.200 -0.097 0.000 2.077 756 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 756 E C 1.729 178.239 176.600 -0.150 0.000 0.989 756 E CA 1.012 57.343 56.400 -0.116 0.000 0.800 756 E CB -0.232 29.402 29.700 -0.110 0.000 0.746 756 E HN 0.443 nan 8.360 nan 0.000 0.452 757 A N 1.553 124.296 122.820 -0.128 0.000 1.933 757 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 757 A C 2.133 179.667 177.584 -0.083 0.000 1.175 757 A CA 1.785 53.752 52.037 -0.117 0.000 0.628 757 A CB -0.502 18.457 19.000 -0.068 0.000 0.814 757 A HN 0.245 nan 8.150 nan 0.000 0.444 758 K N -0.844 119.518 120.400 -0.063 0.000 2.103 758 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 758 K C 2.303 178.879 176.600 -0.040 0.000 1.052 758 K CA 1.340 57.605 56.287 -0.036 0.000 0.945 758 K CB -0.166 32.317 32.500 -0.029 0.000 0.722 758 K HN 0.543 nan 8.250 nan 0.000 0.443 759 Q N 1.153 120.915 119.800 -0.064 0.000 2.020 759 Q HA -0.141 4.197 4.340 -0.003 0.000 0.198 759 Q C 1.524 177.480 176.000 -0.073 0.000 0.974 759 Q CA 1.640 57.408 55.803 -0.059 0.000 0.829 759 Q CB 0.135 28.834 28.738 -0.064 0.000 0.894 759 Q HN 0.286 nan 8.270 nan 0.000 0.433 760 K N -1.343 118.960 120.400 -0.162 0.000 2.186 760 K HA 0.057 4.376 4.320 -0.003 0.000 0.202 760 K C 1.158 177.677 176.600 -0.135 0.000 1.052 760 K CA 0.702 56.840 56.287 -0.248 0.000 0.965 760 K CB 0.291 32.406 32.500 -0.643 0.000 0.746 760 K HN 0.470 nan 8.250 nan 0.000 0.457 761 G N 0.923 109.665 108.800 -0.096 0.000 2.176 761 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.232 761 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.232 761 G C -0.192 174.843 174.900 0.226 0.000 0.986 761 G CA 0.481 45.654 45.100 0.122 0.000 0.643 761 G HN 0.395 nan 8.290 nan 0.000 0.522 762 Y N -2.261 118.038 120.300 -0.003 0.000 2.713 762 Y HA 0.724 5.272 4.550 -0.003 0.000 0.335 762 Y C -0.377 175.461 175.900 -0.103 0.000 1.222 762 Y CA -1.269 56.750 58.100 -0.135 0.000 1.061 762 Y CB 0.807 38.972 38.460 -0.493 0.000 1.314 762 Y HN 0.993 nan 8.280 nan 0.000 0.453 763 V N -0.800 119.149 119.914 0.059 0.000 2.960 763 V HA 1.000 5.118 4.120 -0.003 0.000 0.315 763 V C -0.412 175.766 176.094 0.140 0.000 1.087 763 V CA -0.239 62.082 62.300 0.035 0.000 0.982 763 V CB 1.302 33.142 31.823 0.028 0.000 1.039 763 V HN 1.360 nan 8.190 nan 0.000 0.437 764 T N -0.732 113.897 114.554 0.124 0.000 2.916 764 T HA 0.817 5.165 4.350 -0.003 0.000 0.292 764 T C 0.002 174.751 174.700 0.082 0.000 1.064 764 T CA -0.005 62.169 62.100 0.124 0.000 1.011 764 T CB 1.720 70.702 68.868 0.190 0.000 1.152 764 T HN 1.434 nan 8.240 nan 0.000 0.510 765 T N -0.566 114.016 114.554 0.046 0.000 2.922 765 T HA 0.486 4.834 4.350 -0.003 0.000 0.281 765 T C 1.245 175.917 174.700 -0.047 0.000 1.005 765 T CA -0.850 61.254 62.100 0.008 0.000 0.982 765 T CB 0.902 69.763 68.868 -0.012 0.000 1.158 765 T HN 0.474 nan 8.240 nan 0.000 0.566 766 L N 0.135 121.313 121.223 -0.075 0.000 2.043 766 L HA 0.076 4.414 4.340 -0.003 0.000 0.212 766 L C 1.804 178.494 176.870 -0.299 0.000 1.075 766 L CA 1.791 56.550 54.840 -0.136 0.000 0.752 766 L CB -0.830 41.155 42.059 -0.122 0.000 0.891 766 L HN 0.697 nan 8.230 nan 0.000 0.432 767 L N -0.656 120.418 121.223 -0.250 0.000 2.728 767 L HA 0.133 4.471 4.340 -0.003 0.000 0.235 767 L C 0.141 176.860 176.870 -0.251 0.000 1.197 767 L CA -0.160 54.499 54.840 -0.302 0.000 0.992 767 L CB -0.586 41.401 42.059 -0.120 0.000 1.263 767 L HN 0.422 nan 8.230 nan 0.000 0.484 768 H N -1.381 117.694 119.070 0.007 0.000 3.022 768 H HA -0.161 4.393 4.556 -0.003 0.000 0.258 768 H C 0.907 176.220 175.328 -0.026 0.000 1.212 768 H CA 0.433 56.482 56.048 0.002 0.000 1.126 768 H CB -1.212 28.552 29.762 0.003 0.000 1.267 768 H HN 0.453 nan 8.280 nan 0.000 0.345 769 R N 1.633 122.154 120.500 0.035 0.000 2.641 769 R HA 0.362 4.700 4.340 -0.003 0.000 0.269 769 R C 0.735 177.012 176.300 -0.039 0.000 1.074 769 R CA -0.111 55.976 56.100 -0.021 0.000 1.133 769 R CB 0.787 31.065 30.300 -0.036 0.000 1.029 769 R HN 0.476 nan 8.270 nan 0.000 0.488 770 R N 1.844 122.274 120.500 -0.117 0.000 2.808 770 R HA 0.510 4.848 4.340 -0.003 0.000 0.272 770 R C -1.314 174.867 176.300 -0.198 0.000 0.995 770 R CA -1.118 54.884 56.100 -0.164 0.000 0.917 770 R CB 1.638 31.718 30.300 -0.367 0.000 1.217 770 R HN 0.550 nan 8.270 nan 0.000 0.471 771 R N 2.091 122.488 120.500 -0.172 0.000 2.510 771 R HA 0.262 4.600 4.340 -0.003 0.000 0.294 771 R C -1.532 174.712 176.300 -0.094 0.000 1.056 771 R CA -0.624 55.415 56.100 -0.102 0.000 0.918 771 R CB 1.213 31.506 30.300 -0.011 0.000 1.187 771 R HN 0.691 nan 8.270 nan 0.000 0.437 772 Y N 4.125 124.476 120.300 0.086 0.000 2.346 772 Y HA 0.230 4.779 4.550 -0.003 0.000 0.330 772 Y C 0.507 176.459 175.900 0.086 0.000 1.178 772 Y CA -0.134 58.039 58.100 0.121 0.000 1.331 772 Y CB 1.027 39.532 38.460 0.076 0.000 1.253 772 Y HN 0.397 nan 8.280 nan 0.000 0.529 773 L N 6.134 127.491 121.223 0.224 0.000 2.594 773 L HA 0.235 4.573 4.340 -0.003 0.000 0.245 773 L C -1.737 175.202 176.870 0.115 0.000 1.460 773 L CA -1.344 53.576 54.840 0.133 0.000 0.865 773 L CB 1.056 43.165 42.059 0.083 0.000 1.131 773 L HN 0.513 nan 8.230 nan 0.000 0.506 774 P HA -0.171 nan 4.420 nan 0.000 0.219 774 P C 0.488 177.822 177.300 0.056 0.000 1.146 774 P CA 1.159 64.308 63.100 0.082 0.000 0.808 774 P CB 0.430 32.169 31.700 0.065 0.000 0.779 775 D N -0.527 119.905 120.400 0.054 0.000 2.378 775 D HA -0.064 4.574 4.640 -0.003 0.000 0.222 775 D C 1.692 178.015 176.300 0.038 0.000 0.980 775 D CA 0.242 54.269 54.000 0.045 0.000 0.907 775 D CB -0.760 40.069 40.800 0.048 0.000 0.899 775 D HN 0.156 nan 8.370 nan 0.000 0.527 776 I N 0.692 121.284 120.570 0.037 0.000 2.567 776 I HA -0.188 3.980 4.170 -0.003 0.000 0.257 776 I C 1.777 177.901 176.117 0.012 0.000 1.184 776 I CA 1.234 62.546 61.300 0.019 0.000 1.451 776 I CB -0.136 37.874 38.000 0.015 0.000 1.089 776 I HN -0.017 nan 8.210 nan 0.000 0.441 777 T N -3.376 111.191 114.554 0.021 0.000 3.054 777 T HA 0.196 4.544 4.350 -0.003 0.000 0.255 777 T C 0.952 175.666 174.700 0.023 0.000 1.035 777 T CA 0.152 62.264 62.100 0.019 0.000 0.941 777 T CB -0.497 68.384 68.868 0.021 0.000 1.026 777 T HN 0.222 nan 8.240 nan 0.000 0.533 778 S N 1.033 116.749 115.700 0.026 0.000 2.560 778 S HA 0.209 4.677 4.470 -0.003 0.000 0.284 778 S C 0.965 175.588 174.600 0.037 0.000 1.327 778 S CA -0.543 57.676 58.200 0.032 0.000 1.055 778 S CB 0.549 63.771 63.200 0.037 0.000 0.868 778 S HN 0.349 nan 8.310 nan 0.000 0.506 779 R N 2.532 123.058 120.500 0.043 0.000 2.335 779 R HA 0.255 4.594 4.340 -0.003 0.000 0.223 779 R C 0.221 176.566 176.300 0.074 0.000 0.940 779 R CA 0.017 56.149 56.100 0.054 0.000 1.086 779 R CB -0.276 30.050 30.300 0.044 0.000 1.073 779 R HN 0.514 nan 8.270 nan 0.000 0.504 780 N N 0.490 119.235 118.700 0.074 0.000 2.457 780 N HA -0.038 4.700 4.740 -0.003 0.000 0.250 780 N C 0.403 175.984 175.510 0.120 0.000 0.982 780 N CA -0.148 52.962 53.050 0.099 0.000 0.941 780 N CB 0.410 38.946 38.487 0.081 0.000 1.120 780 N HN 0.011 nan 8.380 nan 0.000 0.505 781 F N 5.364 125.325 119.950 0.018 0.000 2.063 781 F HA -0.304 4.221 4.527 -0.003 0.000 0.298 781 F C 1.561 177.366 175.800 0.010 0.000 1.109 781 F CA 2.001 60.006 58.000 0.008 0.000 1.212 781 F CB -0.054 38.940 39.000 -0.010 0.000 0.973 781 F HN 0.617 nan 8.300 nan 0.000 0.480 782 N N -0.384 118.359 118.700 0.072 0.000 2.084 782 N HA -0.186 4.553 4.740 -0.003 0.000 0.190 782 N C 1.806 177.342 175.510 0.044 0.000 1.030 782 N CA 1.466 54.500 53.050 -0.025 0.000 0.849 782 N CB -0.265 38.298 38.487 0.126 0.000 1.012 782 N HN 0.167 nan 8.380 nan 0.000 0.423 783 V N 1.389 121.378 119.914 0.125 0.000 2.343 783 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 783 V C 2.362 178.517 176.094 0.102 0.000 1.051 783 V CA 1.539 63.943 62.300 0.173 0.000 1.036 783 V CB -0.538 31.345 31.823 0.100 0.000 0.654 783 V HN 0.305 nan 8.190 nan 0.000 0.451 784 R N 0.029 120.524 120.500 -0.008 0.000 2.096 784 R HA -0.141 4.197 4.340 -0.003 0.000 0.235 784 R C 2.447 178.677 176.300 -0.116 0.000 1.127 784 R CA 1.797 57.866 56.100 -0.051 0.000 0.968 784 R CB -0.273 29.985 30.300 -0.070 0.000 0.861 784 R HN 0.497 nan 8.270 nan 0.000 0.440 785 S N 0.213 115.739 115.700 -0.290 0.000 2.382 785 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 785 S C 1.461 175.956 174.600 -0.175 0.000 1.027 785 S CA 1.104 59.089 58.200 -0.359 0.000 0.991 785 S CB -0.282 62.511 63.200 -0.677 0.000 0.823 785 S HN 0.246 nan 8.310 nan 0.000 0.469 786 F N 2.030 121.914 119.950 -0.110 0.000 2.102 786 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 786 F C 2.587 178.368 175.800 -0.032 0.000 1.105 786 F CA 0.891 58.862 58.000 -0.047 0.000 1.239 786 F CB -0.964 38.018 39.000 -0.029 0.000 0.991 786 F HN 0.178 nan 8.300 nan 0.000 0.474 787 A N -0.328 122.595 122.820 0.171 0.000 1.940 787 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 787 A C 2.115 179.728 177.584 0.048 0.000 1.176 787 A CA 1.919 54.011 52.037 0.092 0.000 0.631 787 A CB -0.789 18.248 19.000 0.062 0.000 0.814 787 A HN 0.474 nan 8.150 nan 0.000 0.446 788 E N -0.600 119.605 120.200 0.009 0.000 2.072 788 E HA -0.168 4.181 4.350 -0.003 0.000 0.191 788 E C 2.337 178.942 176.600 0.007 0.000 0.985 788 E CA 0.976 57.367 56.400 -0.016 0.000 0.801 788 E CB -0.168 29.499 29.700 -0.054 0.000 0.750 788 E HN 0.535 nan 8.360 nan 0.000 0.452 789 R N 0.174 120.689 120.500 0.025 0.000 2.092 789 R HA -0.053 4.285 4.340 -0.003 0.000 0.231 789 R C 2.360 178.712 176.300 0.086 0.000 1.119 789 R CA 1.195 57.331 56.100 0.060 0.000 0.970 789 R CB -0.201 30.135 30.300 0.059 0.000 0.864 789 R HN 0.218 nan 8.270 nan 0.000 0.440 790 M N 0.002 119.656 119.600 0.090 0.000 2.159 790 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 790 M C 2.498 178.840 176.300 0.071 0.000 1.063 790 M CA 1.638 56.990 55.300 0.087 0.000 1.110 790 M CB -0.274 32.379 32.600 0.087 0.000 1.374 790 M HN 0.218 nan 8.290 nan 0.000 0.411 791 A N 0.226 123.073 122.820 0.045 0.000 1.933 791 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 791 A C 2.099 179.699 177.584 0.026 0.000 1.175 791 A CA 1.590 53.638 52.037 0.018 0.000 0.628 791 A CB -0.541 18.443 19.000 -0.026 0.000 0.814 791 A HN 0.471 nan 8.150 nan 0.000 0.444 792 M N -0.904 118.718 119.600 0.037 0.000 2.193 792 M HA -0.072 4.406 4.480 -0.003 0.000 0.265 792 M C 2.193 178.624 176.300 0.218 0.000 1.071 792 M CA 1.473 56.827 55.300 0.090 0.000 1.140 792 M CB -0.341 32.310 32.600 0.086 0.000 1.369 792 M HN 0.610 nan 8.290 nan 0.000 0.423 793 N N -0.284 118.518 118.700 0.170 0.000 2.290 793 N HA -0.091 4.647 4.740 -0.003 0.000 0.179 793 N C 1.349 176.944 175.510 0.142 0.000 1.016 793 N CA 1.403 54.559 53.050 0.177 0.000 0.871 793 N CB 0.117 38.709 38.487 0.176 0.000 0.987 793 N HN 0.192 nan 8.380 nan 0.000 0.431 794 T N 1.744 116.367 114.554 0.115 0.000 2.684 794 T HA -0.059 4.289 4.350 -0.003 0.000 0.267 794 T C -0.986 173.767 174.700 0.087 0.000 1.036 794 T CA 1.304 63.457 62.100 0.088 0.000 1.148 794 T CB -1.041 67.868 68.868 0.068 0.000 0.863 794 T HN 0.382 nan 8.240 nan 0.000 0.436 795 P HA 0.059 nan 4.420 nan 0.000 0.220 795 P C 1.277 178.616 177.300 0.065 0.000 1.148 795 P CA 0.815 63.979 63.100 0.107 0.000 0.803 795 P CB -0.124 31.691 31.700 0.192 0.000 0.782 796 I N -1.033 119.585 120.570 0.080 0.000 2.206 796 I HA -0.198 3.970 4.170 -0.003 0.000 0.239 796 I C 2.678 178.811 176.117 0.027 0.000 1.078 796 I CA 1.291 62.612 61.300 0.035 0.000 1.367 796 I CB -0.696 37.341 38.000 0.062 0.000 1.078 796 I HN -0.079 nan 8.210 nan 0.000 0.413 797 Q N 1.043 120.879 119.800 0.060 0.000 2.124 797 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 797 Q C 2.172 178.190 176.000 0.031 0.000 0.977 797 Q CA 1.849 57.683 55.803 0.052 0.000 0.850 797 Q CB -0.208 28.571 28.738 0.069 0.000 0.901 797 Q HN 0.570 nan 8.270 nan 0.000 0.429 798 G N -0.420 108.400 108.800 0.033 0.000 2.402 798 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 798 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 798 G C 1.477 176.374 174.900 -0.004 0.000 1.162 798 G CA 0.810 45.923 45.100 0.022 0.000 0.777 798 G HN 0.326 nan 8.290 nan 0.000 0.539 799 S N 0.996 116.685 115.700 -0.018 0.000 2.382 799 S HA 0.007 4.475 4.470 -0.003 0.000 0.228 799 S C 2.752 177.298 174.600 -0.089 0.000 1.027 799 S CA 1.111 59.278 58.200 -0.056 0.000 0.991 799 S CB -0.306 62.858 63.200 -0.060 0.000 0.823 799 S HN 0.565 nan 8.310 nan 0.000 0.469 800 A N 1.349 124.118 122.820 -0.085 0.000 1.972 800 A HA 0.140 4.458 4.320 -0.003 0.000 0.219 800 A C 2.289 179.817 177.584 -0.093 0.000 1.169 800 A CA 1.594 53.551 52.037 -0.133 0.000 0.635 800 A CB -0.858 18.083 19.000 -0.098 0.000 0.810 800 A HN 0.506 nan 8.150 nan 0.000 0.446 801 A N 0.088 122.892 122.820 -0.026 0.000 1.898 801 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 801 A C 1.768 179.350 177.584 -0.002 0.000 1.181 801 A CA 1.718 53.765 52.037 0.017 0.000 0.620 801 A CB -0.521 18.512 19.000 0.055 0.000 0.819 801 A HN 0.430 nan 8.150 nan 0.000 0.442 802 D N 0.328 120.714 120.400 -0.024 0.000 2.104 802 D HA -0.160 4.478 4.640 -0.003 0.000 0.194 802 D C 1.857 178.129 176.300 -0.048 0.000 0.994 802 D CA 1.386 55.367 54.000 -0.032 0.000 0.830 802 D CB -0.419 40.347 40.800 -0.056 0.000 0.959 802 D HN 0.523 nan 8.370 nan 0.000 0.452 803 I N 0.698 121.213 120.570 -0.092 0.000 2.127 803 I HA -0.241 3.928 4.170 -0.003 0.000 0.241 803 I C 2.588 178.680 176.117 -0.042 0.000 1.075 803 I CA 0.825 62.057 61.300 -0.113 0.000 1.334 803 I CB -0.175 37.679 38.000 -0.243 0.000 1.040 803 I HN -0.026 nan 8.210 nan 0.000 0.405 804 I N 0.670 121.221 120.570 -0.031 0.000 2.493 804 I HA -0.278 3.890 4.170 -0.003 0.000 0.254 804 I C 2.420 178.577 176.117 0.067 0.000 1.160 804 I CA 1.474 62.842 61.300 0.113 0.000 1.445 804 I CB -0.105 37.993 38.000 0.163 0.000 1.086 804 I HN 0.161 nan 8.210 nan 0.000 0.433 805 K N 0.501 120.916 120.400 0.026 0.000 2.097 805 K HA -0.234 4.084 4.320 -0.003 0.000 0.205 805 K C 2.148 178.753 176.600 0.008 0.000 1.050 805 K CA 1.363 57.656 56.287 0.010 0.000 0.938 805 K CB -0.095 32.411 32.500 0.010 0.000 0.718 805 K HN 0.243 nan 8.250 nan 0.000 0.442 806 K N 0.805 121.210 120.400 0.008 0.000 2.103 806 K HA -0.067 4.251 4.320 -0.003 0.000 0.204 806 K C 2.063 178.673 176.600 0.017 0.000 1.052 806 K CA 0.998 57.288 56.287 0.005 0.000 0.945 806 K CB -0.028 32.468 32.500 -0.006 0.000 0.722 806 K HN 0.095 nan 8.250 nan 0.000 0.443 807 A N 1.282 124.130 122.820 0.046 0.000 1.908 807 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 807 A C 2.114 179.713 177.584 0.026 0.000 1.181 807 A CA 1.825 53.898 52.037 0.061 0.000 0.627 807 A CB -0.505 18.582 19.000 0.145 0.000 0.818 807 A HN 0.350 nan 8.150 nan 0.000 0.445 808 M N -0.778 118.834 119.600 0.020 0.000 2.117 808 M HA -0.105 4.373 4.480 -0.003 0.000 0.262 808 M C 2.095 178.388 176.300 -0.012 0.000 1.065 808 M CA 1.573 56.870 55.300 -0.004 0.000 1.114 808 M CB -0.534 32.053 32.600 -0.022 0.000 1.361 808 M HN 0.398 nan 8.290 nan 0.000 0.408 809 I N 0.150 120.714 120.570 -0.010 0.000 2.179 809 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 809 I C 1.899 178.007 176.117 -0.015 0.000 1.088 809 I CA 1.174 62.466 61.300 -0.014 0.000 1.357 809 I CB -0.607 37.386 38.000 -0.011 0.000 1.051 809 I HN 0.250 nan 8.210 nan 0.000 0.409 810 D N 0.750 121.143 120.400 -0.011 0.000 2.123 810 D HA -0.183 4.456 4.640 -0.003 0.000 0.196 810 D C 2.007 178.292 176.300 -0.025 0.000 0.992 810 D CA 1.141 55.131 54.000 -0.016 0.000 0.833 810 D CB -0.365 40.429 40.800 -0.011 0.000 0.954 810 D HN 0.168 nan 8.370 nan 0.000 0.455 811 L N 1.164 122.372 121.223 -0.025 0.000 2.017 811 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 811 L C 1.576 178.421 176.870 -0.040 0.000 1.073 811 L CA 1.738 56.554 54.840 -0.040 0.000 0.745 811 L CB -0.777 41.260 42.059 -0.038 0.000 0.894 811 L HN -0.132 nan 8.230 nan 0.000 0.432 812 N N -0.236 118.448 118.700 -0.028 0.000 2.223 812 N HA -0.103 4.635 4.740 -0.003 0.000 0.185 812 N C 1.793 177.287 175.510 -0.027 0.000 1.016 812 N CA 1.381 54.418 53.050 -0.022 0.000 0.863 812 N CB -0.348 38.130 38.487 -0.014 0.000 0.983 812 N HN 0.549 nan 8.380 nan 0.000 0.429 813 A N 0.812 123.615 122.820 -0.028 0.000 1.898 813 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 813 A C 2.134 179.697 177.584 -0.036 0.000 1.181 813 A CA 1.042 53.062 52.037 -0.029 0.000 0.620 813 A CB -0.197 18.787 19.000 -0.026 0.000 0.819 813 A HN 0.103 nan 8.150 nan 0.000 0.442 814 R N -0.240 120.234 120.500 -0.044 0.000 2.075 814 R HA -0.006 4.332 4.340 -0.003 0.000 0.232 814 R C 2.099 178.360 176.300 -0.064 0.000 1.126 814 R CA 1.161 57.227 56.100 -0.055 0.000 0.963 814 R CB -1.077 29.183 30.300 -0.065 0.000 0.858 814 R HN 0.581 nan 8.270 nan 0.000 0.435 815 L N 0.809 121.992 121.223 -0.066 0.000 2.042 815 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 815 L C 2.724 179.562 176.870 -0.053 0.000 1.076 815 L CA 1.501 56.297 54.840 -0.072 0.000 0.749 815 L CB -0.456 41.567 42.059 -0.061 0.000 0.893 815 L HN 0.194 nan 8.230 nan 0.000 0.432 816 K N 0.490 120.867 120.400 -0.038 0.000 2.025 816 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 816 K C 1.925 178.504 176.600 -0.035 0.000 1.049 816 K CA 1.394 57.663 56.287 -0.030 0.000 0.933 816 K CB 0.040 32.526 32.500 -0.024 0.000 0.714 816 K HN 0.320 nan 8.250 nan 0.000 0.438 817 E N 0.310 120.487 120.200 -0.039 0.000 2.118 817 E HA -0.179 4.169 4.350 -0.003 0.000 0.195 817 E C 1.621 178.195 176.600 -0.044 0.000 0.992 817 E CA 1.051 57.428 56.400 -0.039 0.000 0.804 817 E CB 0.076 29.752 29.700 -0.039 0.000 0.741 817 E HN 0.322 nan 8.360 nan 0.000 0.458 818 E N 0.301 120.468 120.200 -0.055 0.000 2.478 818 E HA 0.006 4.354 4.350 -0.003 0.000 0.194 818 E C 0.065 176.628 176.600 -0.063 0.000 1.045 818 E CA 0.077 56.439 56.400 -0.064 0.000 0.868 818 E CB 0.199 29.848 29.700 -0.085 0.000 0.885 818 E HN 0.069 nan 8.360 nan 0.000 0.505 819 R N -0.041 120.429 120.500 -0.051 0.000 3.516 819 R HA -0.170 4.168 4.340 -0.003 0.000 0.271 819 R C -0.364 175.902 176.300 -0.056 0.000 1.098 819 R CA 0.259 56.333 56.100 -0.042 0.000 0.732 819 R CB -2.548 27.732 30.300 -0.034 0.000 1.152 819 R HN 0.144 nan 8.270 nan 0.000 0.455 820 L N 0.194 121.370 121.223 -0.078 0.000 2.395 820 L HA 0.090 4.429 4.340 -0.003 0.000 0.269 820 L C 1.783 178.597 176.870 -0.093 0.000 1.133 820 L CA -0.080 54.689 54.840 -0.118 0.000 0.812 820 L CB 0.782 42.743 42.059 -0.163 0.000 1.125 820 L HN 0.270 nan 8.230 nan 0.000 0.452 821 Q N 1.794 121.513 119.800 -0.135 0.000 2.432 821 Q HA 0.107 4.445 4.340 -0.003 0.000 0.205 821 Q C 0.594 176.526 176.000 -0.114 0.000 0.945 821 Q CA 0.056 55.825 55.803 -0.057 0.000 0.924 821 Q CB 0.189 28.884 28.738 -0.071 0.000 1.016 821 Q HN 0.771 nan 8.270 nan 0.000 0.503 822 A N 2.450 125.100 122.820 -0.283 0.000 2.531 822 A HA 0.073 4.392 4.320 -0.003 0.000 0.236 822 A C -0.131 177.380 177.584 -0.122 0.000 1.062 822 A CA 0.233 52.067 52.037 -0.338 0.000 0.760 822 A CB -0.103 18.688 19.000 -0.348 0.000 0.995 822 A HN 0.412 nan 8.150 nan 0.000 0.501 823 H N 0.096 119.165 119.070 -0.002 0.000 3.037 823 H HA 0.517 5.071 4.556 -0.003 0.000 0.355 823 H C -1.449 173.896 175.328 0.028 0.000 1.263 823 H CA -1.131 54.932 56.048 0.025 0.000 1.129 823 H CB 0.614 30.421 29.762 0.075 0.000 1.861 823 H HN 0.495 nan 8.280 nan 0.000 0.546 824 L N 1.885 123.225 121.223 0.195 0.000 2.426 824 L HA 0.051 4.389 4.340 -0.003 0.000 0.271 824 L C 0.999 177.975 176.870 0.177 0.000 1.169 824 L CA -0.172 54.739 54.840 0.120 0.000 0.836 824 L CB 0.647 42.739 42.059 0.055 0.000 1.112 824 L HN 0.568 nan 8.230 nan 0.000 0.465 825 L N 3.115 124.401 121.223 0.106 0.000 2.586 825 L HA 0.340 4.678 4.340 -0.003 0.000 0.204 825 L C -0.010 176.920 176.870 0.101 0.000 1.053 825 L CA 0.239 55.139 54.840 0.099 0.000 0.856 825 L CB 0.439 42.506 42.059 0.013 0.000 1.192 825 L HN 0.425 nan 8.230 nan 0.000 0.484 826 L N -0.904 120.335 121.223 0.027 0.000 2.403 826 L HA 0.489 4.827 4.340 -0.003 0.000 0.253 826 L C -1.095 175.765 176.870 -0.017 0.000 1.045 826 L CA -0.593 54.301 54.840 0.090 0.000 0.845 826 L CB 2.178 44.242 42.059 0.009 0.000 1.447 826 L HN -0.097 nan 8.230 nan 0.000 0.411 827 Q N 1.252 121.025 119.800 -0.046 0.000 2.304 827 Q HA 0.461 4.799 4.340 -0.003 0.000 0.270 827 Q C -1.863 174.111 176.000 -0.043 0.000 1.035 827 Q CA -0.394 55.356 55.803 -0.089 0.000 0.781 827 Q CB 2.682 31.282 28.738 -0.231 0.000 1.261 827 Q HN 0.510 nan 8.270 nan 0.000 0.444 828 V N 6.393 126.289 119.914 -0.028 0.000 2.446 828 V HA 0.234 4.353 4.120 -0.003 0.000 0.257 828 V C 0.280 176.304 176.094 -0.118 0.000 1.036 828 V CA -0.309 61.907 62.300 -0.139 0.000 1.196 828 V CB -0.280 31.578 31.823 0.059 0.000 1.446 828 V HN 0.922 nan 8.190 nan 0.000 0.558 829 H N 1.771 120.921 119.070 0.133 0.000 4.988 829 H HA -0.211 4.343 4.556 -0.003 0.000 0.062 829 H C 1.202 176.606 175.328 0.127 0.000 0.573 829 H CA 2.244 58.364 56.048 0.119 0.000 0.989 829 H CB -0.901 28.935 29.762 0.124 0.000 0.461 829 H HN 0.833 nan 8.280 nan 0.000 0.781 830 D N 1.662 122.225 120.400 0.272 0.000 2.582 830 D HA 0.191 4.829 4.640 -0.003 0.000 0.246 830 D C 0.233 176.711 176.300 0.296 0.000 1.334 830 D CA 0.395 54.572 54.000 0.295 0.000 0.805 830 D CB 0.394 41.346 40.800 0.254 0.000 1.087 830 D HN 0.739 nan 8.370 nan 0.000 0.499 831 E N -0.002 120.315 120.200 0.195 0.000 2.383 831 E HA 0.617 4.966 4.350 -0.003 0.000 0.275 831 E C -1.198 175.455 176.600 0.089 0.000 0.918 831 E CA -1.102 55.375 56.400 0.129 0.000 0.764 831 E CB 2.073 31.855 29.700 0.136 0.000 1.252 831 E HN -0.054 nan 8.360 nan 0.000 0.449 832 L N 2.184 123.443 121.223 0.061 0.000 2.356 832 L HA 0.509 4.847 4.340 -0.003 0.000 0.277 832 L C -0.866 176.039 176.870 0.059 0.000 0.996 832 L CA -1.254 53.613 54.840 0.045 0.000 0.822 832 L CB 1.563 43.644 42.059 0.037 0.000 1.256 832 L HN 0.527 nan 8.230 nan 0.000 0.413 833 I N 4.447 125.026 120.570 0.014 0.000 2.378 833 I HA 0.517 4.685 4.170 -0.003 0.000 0.291 833 I C -0.220 175.893 176.117 -0.006 0.000 0.992 833 I CA -0.402 60.879 61.300 -0.031 0.000 1.154 833 I CB 1.519 39.370 38.000 -0.247 0.000 1.315 833 I HN 0.403 nan 8.210 nan 0.000 0.448 834 L N 5.555 126.816 121.223 0.064 0.000 2.283 834 L HA 0.613 4.951 4.340 -0.003 0.000 0.259 834 L C -0.054 176.837 176.870 0.034 0.000 1.027 834 L CA -0.563 54.303 54.840 0.042 0.000 0.828 834 L CB 1.712 43.783 42.059 0.021 0.000 1.380 834 L HN 0.661 nan 8.230 nan 0.000 0.425 835 E N 0.345 120.520 120.200 -0.041 0.000 2.317 835 E HA 0.926 5.274 4.350 -0.003 0.000 0.270 835 E C -1.518 174.984 176.600 -0.164 0.000 0.885 835 E CA -1.062 55.350 56.400 0.020 0.000 0.760 835 E CB 2.594 32.385 29.700 0.152 0.000 1.227 835 E HN 0.732 nan 8.360 nan 0.000 0.434 836 A N 2.326 124.995 122.820 -0.252 0.000 2.566 836 A HA 0.620 4.938 4.320 -0.003 0.000 0.290 836 A C -2.979 173.919 177.584 -1.143 0.000 1.071 836 A CA -1.429 50.063 52.037 -0.908 0.000 0.658 836 A CB 1.169 19.786 19.000 -0.639 0.000 1.285 836 A HN 0.510 nan 8.150 nan 0.000 0.427 837 P HA 0.123 nan 4.420 nan 0.000 0.269 837 P C 0.449 177.442 177.300 -0.511 0.000 1.209 837 P CA 0.025 62.468 63.100 -1.096 0.000 0.776 837 P CB 0.565 31.799 31.700 -0.776 0.000 0.876 838 K N 1.991 122.231 120.400 -0.266 0.000 2.152 838 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 838 K C 0.814 177.298 176.600 -0.193 0.000 1.048 838 K CA 1.760 57.947 56.287 -0.166 0.000 0.933 838 K CB -0.442 32.033 32.500 -0.042 0.000 0.721 838 K HN 0.272 nan 8.250 nan 0.000 0.447 839 E N 1.224 121.309 120.200 -0.191 0.000 2.472 839 E HA -0.085 4.263 4.350 -0.003 0.000 0.200 839 E C 0.968 177.442 176.600 -0.211 0.000 1.046 839 E CA 0.864 57.165 56.400 -0.165 0.000 0.871 839 E CB 0.147 29.769 29.700 -0.130 0.000 0.806 839 E HN 0.497 nan 8.360 nan 0.000 0.533 840 E N -0.500 119.524 120.200 -0.293 0.000 2.481 840 E HA 0.060 4.408 4.350 -0.003 0.000 0.198 840 E C 1.273 177.657 176.600 -0.359 0.000 1.027 840 E CA -0.163 56.045 56.400 -0.320 0.000 0.900 840 E CB 0.208 29.677 29.700 -0.385 0.000 0.993 840 E HN 0.204 nan 8.360 nan 0.000 0.482 841 M N 0.829 120.205 119.600 -0.374 0.000 2.082 841 M HA -0.197 4.281 4.480 -0.003 0.000 0.258 841 M C 1.834 177.934 176.300 -0.334 0.000 1.069 841 M CA 1.699 56.719 55.300 -0.467 0.000 1.102 841 M CB -0.874 31.316 32.600 -0.683 0.000 1.336 841 M HN 0.143 nan 8.290 nan 0.000 0.404 842 E N -0.503 119.567 120.200 -0.217 0.000 2.085 842 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 842 E C 2.225 178.726 176.600 -0.165 0.000 0.994 842 E CA 0.973 57.297 56.400 -0.127 0.000 0.801 842 E CB -0.183 29.471 29.700 -0.078 0.000 0.743 842 E HN 0.502 nan 8.360 nan 0.000 0.453 843 R N 0.147 120.522 120.500 -0.209 0.000 2.092 843 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 843 R C 2.310 178.430 176.300 -0.300 0.000 1.119 843 R CA 0.619 56.588 56.100 -0.217 0.000 0.970 843 R CB -0.191 29.985 30.300 -0.207 0.000 0.864 843 R HN 0.094 nan 8.270 nan 0.000 0.440 844 L N 0.280 121.245 121.223 -0.431 0.000 2.093 844 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 844 L C 2.279 178.768 176.870 -0.635 0.000 1.085 844 L CA 1.430 55.860 54.840 -0.683 0.000 0.755 844 L CB -0.577 40.818 42.059 -1.107 0.000 0.904 844 L HN 0.225 nan 8.230 nan 0.000 0.435 845 C N -1.034 118.031 119.300 -0.391 0.000 2.410 845 C HA -0.162 4.296 4.460 -0.003 0.000 0.281 845 C C 2.863 177.587 174.990 -0.444 0.000 1.318 845 C CA 0.784 59.586 59.018 -0.360 0.000 1.776 845 C CB -0.959 26.746 27.740 -0.058 0.000 1.942 845 C HN 0.458 nan 8.230 nan 0.000 0.508 846 R N -0.840 119.496 120.500 -0.274 0.000 2.105 846 R HA 0.091 4.429 4.340 -0.003 0.000 0.214 846 R C 2.050 178.236 176.300 -0.189 0.000 1.091 846 R CA 0.467 56.451 56.100 -0.194 0.000 1.007 846 R CB -0.402 29.822 30.300 -0.127 0.000 0.912 846 R HN 0.349 nan 8.270 nan 0.000 0.450 847 L N 0.765 121.858 121.223 -0.217 0.000 2.027 847 L HA -0.097 4.241 4.340 -0.003 0.000 0.206 847 L C 1.955 178.718 176.870 -0.178 0.000 1.074 847 L CA 1.567 56.295 54.840 -0.187 0.000 0.745 847 L CB -0.265 41.672 42.059 -0.203 0.000 0.898 847 L HN -0.109 nan 8.230 nan 0.000 0.433 848 V N 0.450 120.229 119.914 -0.226 0.000 2.261 848 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 848 V C -0.043 175.993 176.094 -0.096 0.000 1.047 848 V CA 2.275 64.491 62.300 -0.140 0.000 1.015 848 V CB -1.998 29.785 31.823 -0.067 0.000 0.642 848 V HN 0.354 nan 8.190 nan 0.000 0.446 849 P HA -0.165 nan 4.420 nan 0.000 0.215 849 P C 1.659 178.913 177.300 -0.077 0.000 1.153 849 P CA 1.540 64.587 63.100 -0.089 0.000 0.853 849 P CB 0.064 31.719 31.700 -0.075 0.000 0.788 850 E N -0.149 120.005 120.200 -0.077 0.000 2.058 850 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 850 E C 1.857 178.432 176.600 -0.042 0.000 0.997 850 E CA 1.400 57.769 56.400 -0.052 0.000 0.801 850 E CB -1.270 28.394 29.700 -0.060 0.000 0.746 850 E HN -0.101 nan 8.360 nan 0.000 0.450 851 V N 0.513 120.394 119.914 -0.055 0.000 2.287 851 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 851 V C 2.495 178.581 176.094 -0.012 0.000 1.053 851 V CA 2.273 64.551 62.300 -0.038 0.000 1.027 851 V CB -0.502 31.291 31.823 -0.051 0.000 0.646 851 V HN 0.370 nan 8.190 nan 0.000 0.447 852 M N -0.786 118.792 119.600 -0.038 0.000 2.132 852 M HA -0.186 4.292 4.480 -0.003 0.000 0.263 852 M C 2.172 178.530 176.300 0.097 0.000 1.065 852 M CA 1.813 57.101 55.300 -0.019 0.000 1.122 852 M CB -0.467 31.955 32.600 -0.296 0.000 1.365 852 M HN 0.344 nan 8.290 nan 0.000 0.411 853 E N -0.216 120.002 120.200 0.029 0.000 2.204 853 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 853 E C 1.735 178.372 176.600 0.062 0.000 0.989 853 E CA 0.707 57.155 56.400 0.080 0.000 0.824 853 E CB 0.119 29.836 29.700 0.029 0.000 0.756 853 E HN 0.435 nan 8.360 nan 0.000 0.477 854 Q N -0.682 119.137 119.800 0.032 0.000 2.319 854 Q HA 0.194 4.532 4.340 -0.003 0.000 0.202 854 Q C 1.684 177.691 176.000 0.011 0.000 0.896 854 Q CA 0.283 56.094 55.803 0.013 0.000 0.942 854 Q CB 0.734 29.471 28.738 -0.002 0.000 1.083 854 Q HN 0.194 nan 8.270 nan 0.000 0.510 855 A N 1.038 123.878 122.820 0.033 0.000 1.917 855 A HA -0.062 4.257 4.320 -0.003 0.000 0.219 855 A C 1.302 178.879 177.584 -0.012 0.000 1.182 855 A CA 1.823 53.873 52.037 0.021 0.000 0.633 855 A CB -0.181 18.853 19.000 0.057 0.000 0.819 855 A HN 0.233 nan 8.150 nan 0.000 0.448 856 V N -5.297 114.599 119.914 -0.030 0.000 3.114 856 V HA 0.708 4.826 4.120 -0.003 0.000 0.308 856 V C -0.702 175.347 176.094 -0.074 0.000 1.168 856 V CA -0.554 61.706 62.300 -0.067 0.000 1.015 856 V CB 1.692 33.446 31.823 -0.115 0.000 1.050 856 V HN 0.027 nan 8.190 nan 0.000 0.433 857 T N 4.374 118.879 114.554 -0.081 0.000 2.772 857 T HA 0.718 5.066 4.350 -0.003 0.000 0.288 857 T C -0.238 174.391 174.700 -0.118 0.000 0.994 857 T CA -0.189 61.870 62.100 -0.068 0.000 0.951 857 T CB 0.608 69.459 68.868 -0.027 0.000 0.933 857 T HN 0.630 nan 8.240 nan 0.000 0.447 858 L N 2.169 123.306 121.223 -0.143 0.000 2.299 858 L HA 0.566 4.904 4.340 -0.003 0.000 0.268 858 L C 1.689 178.601 176.870 0.071 0.000 1.012 858 L CA -1.229 53.481 54.840 -0.217 0.000 0.816 858 L CB 1.136 42.975 42.059 -0.368 0.000 1.355 858 L HN 0.502 nan 8.230 nan 0.000 0.457 859 R N -0.164 120.539 120.500 0.338 0.000 2.280 859 R HA 0.030 4.368 4.340 -0.003 0.000 0.207 859 R C -0.152 176.215 176.300 0.112 0.000 1.043 859 R CA 0.386 56.603 56.100 0.194 0.000 1.006 859 R CB -0.109 30.284 30.300 0.155 0.000 0.885 859 R HN 0.502 nan 8.270 nan 0.000 0.467 860 V N -2.198 117.767 119.914 0.085 0.000 2.914 860 V HA 0.564 4.682 4.120 -0.003 0.000 0.314 860 V C -2.606 173.489 176.094 0.002 0.000 1.084 860 V CA -2.967 59.366 62.300 0.055 0.000 0.963 860 V CB 2.271 34.132 31.823 0.065 0.000 1.025 860 V HN -0.154 nan 8.190 nan 0.000 0.432 861 P HA 0.337 nan 4.420 nan 0.000 0.272 861 P C -1.176 176.103 177.300 -0.035 0.000 1.230 861 P CA -0.251 62.849 63.100 0.001 0.000 0.788 861 P CB 1.087 32.804 31.700 0.028 0.000 0.949 862 L N 1.988 123.206 121.223 -0.009 0.000 2.317 862 L HA 0.481 4.819 4.340 -0.003 0.000 0.281 862 L C 0.315 177.222 176.870 0.061 0.000 1.024 862 L CA -0.437 54.416 54.840 0.022 0.000 0.810 862 L CB 0.991 43.100 42.059 0.084 0.000 1.240 862 L HN 0.360 nan 8.230 nan 0.000 0.427 863 K N 2.404 122.849 120.400 0.075 0.000 2.292 863 K HA 0.751 5.069 4.320 -0.003 0.000 0.257 863 K C -1.716 174.918 176.600 0.058 0.000 0.940 863 K CA -0.409 55.914 56.287 0.060 0.000 0.811 863 K CB 1.569 34.099 32.500 0.051 0.000 1.120 863 K HN 0.313 nan 8.250 nan 0.000 0.428 864 V N 4.216 124.134 119.914 0.007 0.000 2.487 864 V HA 0.391 4.509 4.120 -0.003 0.000 0.298 864 V C -0.760 175.344 176.094 0.017 0.000 1.028 864 V CA -0.906 61.358 62.300 -0.059 0.000 0.860 864 V CB 1.790 33.507 31.823 -0.175 0.000 0.991 864 V HN 0.845 nan 8.190 nan 0.000 0.427 865 D N 2.894 123.278 120.400 -0.026 0.000 2.326 865 D HA 0.667 5.305 4.640 -0.003 0.000 0.251 865 D C -0.972 175.237 176.300 -0.153 0.000 1.023 865 D CA 0.126 54.050 54.000 -0.128 0.000 0.966 865 D CB 2.323 43.031 40.800 -0.153 0.000 1.156 865 D HN 0.606 nan 8.370 nan 0.000 0.494 866 Y N -2.381 117.600 120.300 -0.531 0.000 2.624 866 Y HA 0.581 5.129 4.550 -0.003 0.000 0.334 866 Y C -1.108 174.204 175.900 -0.979 0.000 1.155 866 Y CA -0.946 56.768 58.100 -0.645 0.000 1.046 866 Y CB 1.508 39.691 38.460 -0.461 0.000 1.316 866 Y HN 0.294 nan 8.280 nan 0.000 0.457 867 H N 0.847 119.737 119.070 -0.300 0.000 3.017 867 H HA 0.498 5.052 4.556 -0.003 0.000 0.346 867 H C -1.778 173.449 175.328 -0.168 0.000 1.286 867 H CA -0.912 54.983 56.048 -0.254 0.000 1.120 867 H CB 2.722 32.348 29.762 -0.227 0.000 1.860 867 H HN 0.890 nan 8.280 nan 0.000 0.542 868 Y N -1.416 118.905 120.300 0.035 0.000 2.609 868 Y HA 0.720 5.268 4.550 -0.003 0.000 0.336 868 Y C -0.445 175.521 175.900 0.109 0.000 1.129 868 Y CA -0.693 57.455 58.100 0.081 0.000 1.040 868 Y CB 1.604 40.185 38.460 0.203 0.000 1.310 868 Y HN 0.971 nan 8.280 nan 0.000 0.460 869 G N -0.034 108.970 108.800 0.340 0.000 2.428 869 G HA2 0.344 4.302 3.960 -0.003 0.000 0.304 869 G HA3 0.344 4.302 3.960 -0.003 0.000 0.304 869 G C -0.596 174.451 174.900 0.245 0.000 1.303 869 G CA -0.407 44.834 45.100 0.236 0.000 0.825 869 G HN 0.656 nan 8.290 nan 0.000 0.484 870 S N -0.809 115.010 115.700 0.199 0.000 2.423 870 S HA 0.134 4.602 4.470 -0.003 0.000 0.231 870 S C 1.298 176.017 174.600 0.199 0.000 1.014 870 S CA 1.753 60.063 58.200 0.184 0.000 0.965 870 S CB -0.306 62.982 63.200 0.147 0.000 0.785 870 S HN 1.332 nan 8.310 nan 0.000 0.495 871 T N -3.733 110.961 114.554 0.234 0.000 2.812 871 T HA 0.337 4.685 4.350 -0.003 0.000 0.294 871 T C -0.024 174.903 174.700 0.378 0.000 1.159 871 T CA -0.807 61.466 62.100 0.289 0.000 1.008 871 T CB 0.743 69.777 68.868 0.278 0.000 1.289 871 T HN 0.134 nan 8.240 nan 0.000 0.514 872 W N 0.361 121.785 121.300 0.207 0.000 2.363 872 W HA -0.072 4.586 4.660 -0.003 0.000 0.296 872 W C 1.920 178.521 176.519 0.137 0.000 1.212 872 W CA 0.923 58.363 57.345 0.157 0.000 1.260 872 W CB -1.126 28.424 29.460 0.150 0.000 1.131 872 W HN 0.897 nan 8.180 nan 0.000 0.530 873 Y N 1.680 122.102 120.300 0.202 0.000 2.128 873 Y HA -0.268 4.280 4.550 -0.003 0.000 0.284 873 Y C 2.141 178.056 175.900 0.026 0.000 1.154 873 Y CA 2.664 60.777 58.100 0.022 0.000 1.149 873 Y CB -0.655 37.820 38.460 0.025 0.000 0.976 873 Y HN -0.154 nan 8.280 nan 0.000 0.505 874 D N 0.313 120.824 120.400 0.186 0.000 2.348 874 D HA -0.015 4.623 4.640 -0.003 0.000 0.216 874 D C 0.944 177.240 176.300 -0.005 0.000 0.970 874 D CA 0.985 55.020 54.000 0.058 0.000 0.889 874 D CB -0.259 40.637 40.800 0.159 0.000 0.912 874 D HN 0.373 nan 8.370 nan 0.000 0.524 875 A N 1.702 124.570 122.820 0.081 0.000 3.029 875 A HA 0.130 4.448 4.320 -0.003 0.000 0.251 875 A C 0.624 178.192 177.584 -0.027 0.000 1.749 875 A CA -0.086 52.011 52.037 0.099 0.000 1.386 875 A CB -0.753 18.390 19.000 0.239 0.000 1.043 875 A HN 0.203 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.265 120.400 -0.224 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.946 56.287 -0.568 0.000 0.838 876 K CB 0.000 32.210 32.500 -0.483 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543