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 1xwl_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.594 177.584 0.016 0.000 1.274 297 A CA 0.000 52.038 52.037 0.002 0.000 0.836 297 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 298 K N 1.987 122.400 120.400 0.021 0.000 2.376 298 K HA 0.660 4.979 4.320 -0.002 0.000 0.257 298 K C -0.650 175.984 176.600 0.057 0.000 0.939 298 K CA -0.482 55.832 56.287 0.044 0.000 0.809 298 K CB 2.609 35.124 32.500 0.026 0.000 1.121 298 K HN 0.704 nan 8.250 nan 0.000 0.425 299 M N 2.006 121.669 119.600 0.105 0.000 2.404 299 M HA 0.442 4.921 4.480 -0.002 0.000 0.338 299 M C -0.890 175.529 176.300 0.197 0.000 1.150 299 M CA -0.427 54.944 55.300 0.117 0.000 1.016 299 M CB 1.642 34.306 32.600 0.105 0.000 1.672 299 M HN 0.809 nan 8.290 nan 0.000 0.448 300 A N 4.275 127.164 122.820 0.116 0.000 2.354 300 A HA 0.716 5.034 4.320 -0.002 0.000 0.269 300 A C -0.994 176.689 177.584 0.166 0.000 1.109 300 A CA -0.296 51.777 52.037 0.059 0.000 0.800 300 A CB -0.091 18.894 19.000 -0.025 0.000 1.045 300 A HN 0.896 nan 8.150 nan 0.000 0.489 301 F N -1.516 118.373 119.950 -0.102 0.000 2.770 301 F HA 0.579 5.102 4.527 -0.006 0.000 0.313 301 F C -0.625 175.111 175.800 -0.107 0.000 1.154 301 F CA -0.817 57.094 58.000 -0.148 0.000 0.923 301 F CB 0.808 39.745 39.000 -0.105 0.000 1.301 301 F HN 0.296 nan 8.300 nan 0.000 0.449 302 T N 3.698 118.242 114.554 -0.017 0.000 2.728 302 T HA 0.348 4.697 4.350 -0.002 0.000 0.296 302 T C -0.455 174.388 174.700 0.239 0.000 0.940 302 T CA -0.267 61.843 62.100 0.017 0.000 1.013 302 T CB 0.908 69.854 68.868 0.130 0.000 0.912 302 T HN 0.636 nan 8.240 nan 0.000 0.484 303 L N 5.148 126.436 121.223 0.109 0.000 2.423 303 L HA 0.505 4.844 4.340 -0.002 0.000 0.249 303 L C 0.688 177.695 176.870 0.229 0.000 1.276 303 L CA -0.883 54.137 54.840 0.299 0.000 1.199 303 L CB -1.824 40.316 42.059 0.135 0.000 1.407 303 L HN 0.736 nan 8.230 nan 0.000 0.410 304 A N 2.582 125.548 122.820 0.243 0.000 2.555 304 A HA 0.058 4.376 4.320 -0.002 0.000 0.233 304 A C 0.769 178.394 177.584 0.069 0.000 1.060 304 A CA 0.396 52.510 52.037 0.129 0.000 0.759 304 A CB 0.068 19.122 19.000 0.089 0.000 0.995 304 A HN 0.719 nan 8.150 nan 0.000 0.506 305 D N -0.701 119.714 120.400 0.023 0.000 2.417 305 D HA 0.205 4.843 4.640 -0.002 0.000 0.207 305 D C 0.563 176.839 176.300 -0.039 0.000 1.075 305 D CA 0.605 54.607 54.000 0.003 0.000 0.851 305 D CB 0.311 41.117 40.800 0.011 0.000 0.976 305 D HN 0.731 nan 8.370 nan 0.000 0.505 306 R N -1.165 119.298 120.500 -0.062 0.000 2.680 306 R HA 0.556 4.895 4.340 -0.002 0.000 0.269 306 R C -1.621 174.595 176.300 -0.139 0.000 1.026 306 R CA -0.841 55.205 56.100 -0.091 0.000 0.889 306 R CB 0.992 31.255 30.300 -0.062 0.000 1.241 306 R HN -0.268 nan 8.270 nan 0.000 0.463 307 V N 2.355 122.167 119.914 -0.169 0.000 2.555 307 V HA 0.321 4.440 4.120 -0.002 0.000 0.286 307 V C 0.346 176.338 176.094 -0.171 0.000 1.044 307 V CA 0.437 62.608 62.300 -0.216 0.000 1.026 307 V CB 0.994 32.708 31.823 -0.180 0.000 0.981 307 V HN 0.945 nan 8.190 nan 0.000 0.480 308 T N 0.444 114.860 114.554 -0.231 0.000 2.912 308 T HA 0.401 4.749 4.350 -0.002 0.000 0.288 308 T C 0.784 175.348 174.700 -0.226 0.000 1.030 308 T CA -0.369 61.612 62.100 -0.197 0.000 1.020 308 T CB 1.815 70.566 68.868 -0.194 0.000 1.056 308 T HN 0.684 nan 8.240 nan 0.000 0.480 309 E N 0.713 120.815 120.200 -0.162 0.000 2.267 309 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 309 E C 1.681 178.168 176.600 -0.189 0.000 0.998 309 E CA 1.633 57.946 56.400 -0.145 0.000 0.830 309 E CB -0.154 29.488 29.700 -0.095 0.000 0.751 309 E HN 0.792 nan 8.360 nan 0.000 0.491 310 E N -0.333 119.720 120.200 -0.245 0.000 2.110 310 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 310 E C 1.772 178.193 176.600 -0.298 0.000 0.988 310 E CA 1.421 57.667 56.400 -0.255 0.000 0.804 310 E CB -0.048 29.516 29.700 -0.227 0.000 0.745 310 E HN 0.504 nan 8.360 nan 0.000 0.458 311 M N 0.116 119.358 119.600 -0.595 0.000 2.562 311 M HA -0.011 4.468 4.480 -0.002 0.000 0.257 311 M C 0.991 176.904 176.300 -0.646 0.000 1.099 311 M CA 0.669 55.517 55.300 -0.753 0.000 1.099 311 M CB 0.253 32.342 32.600 -0.852 0.000 1.427 311 M HN -0.003 nan 8.290 nan 0.000 0.489 312 L N 0.319 121.240 121.223 -0.503 0.000 3.034 312 L HA 0.439 4.777 4.340 -0.002 0.000 0.245 312 L C 0.768 177.561 176.870 -0.127 0.000 1.295 312 L CA -0.852 53.605 54.840 -0.640 0.000 1.068 312 L CB -0.642 41.188 42.059 -0.381 0.000 1.426 312 L HN 0.050 nan 8.230 nan 0.000 0.531 313 A N 0.583 123.407 122.820 0.008 0.000 2.386 313 A HA 0.097 4.416 4.320 -0.002 0.000 0.246 313 A C 1.012 178.791 177.584 0.324 0.000 1.089 313 A CA 0.007 52.156 52.037 0.186 0.000 0.790 313 A CB 0.221 19.317 19.000 0.160 0.000 1.042 313 A HN 0.518 nan 8.150 nan 0.000 0.497 314 D N -0.749 119.803 120.400 0.255 0.000 2.338 314 D HA 0.081 4.720 4.640 -0.002 0.000 0.239 314 D C 0.141 176.571 176.300 0.217 0.000 1.095 314 D CA 0.417 54.556 54.000 0.232 0.000 0.888 314 D CB -0.201 40.687 40.800 0.146 0.000 0.899 314 D HN 0.440 nan 8.370 nan 0.000 0.525 315 K N -0.377 120.190 120.400 0.279 0.000 2.589 315 K HA 0.619 4.937 4.320 -0.002 0.000 0.253 315 K C -2.007 174.851 176.600 0.431 0.000 0.974 315 K CA -0.554 55.924 56.287 0.319 0.000 0.835 315 K CB 1.741 34.414 32.500 0.289 0.000 1.272 315 K HN 0.019 nan 8.250 nan 0.000 0.444 316 A N 2.137 125.238 122.820 0.468 0.000 2.610 316 A HA 0.840 5.159 4.320 -0.002 0.000 0.291 316 A C -1.628 176.208 177.584 0.420 0.000 1.086 316 A CA -0.522 51.730 52.037 0.358 0.000 0.677 316 A CB 1.510 20.701 19.000 0.319 0.000 1.278 316 A HN 0.793 nan 8.150 nan 0.000 0.414 317 A N 0.288 123.287 122.820 0.299 0.000 2.290 317 A HA 0.691 5.010 4.320 -0.002 0.000 0.310 317 A C -0.781 176.930 177.584 0.212 0.000 1.202 317 A CA -0.295 51.933 52.037 0.317 0.000 0.837 317 A CB 0.469 19.666 19.000 0.329 0.000 1.139 317 A HN 1.892 nan 8.150 nan 0.000 0.509 318 L N 3.261 124.614 121.223 0.218 0.000 2.386 318 L HA 0.758 5.096 4.340 -0.002 0.000 0.271 318 L C -1.222 175.738 176.870 0.151 0.000 0.993 318 L CA -0.353 54.618 54.840 0.218 0.000 0.819 318 L CB 2.270 44.502 42.059 0.290 0.000 1.294 318 L HN 0.391 nan 8.230 nan 0.000 0.414 319 V N 5.514 125.504 119.914 0.126 0.000 2.443 319 V HA 0.509 4.628 4.120 -0.002 0.000 0.293 319 V C -0.796 175.350 176.094 0.087 0.000 1.021 319 V CA -0.549 61.803 62.300 0.086 0.000 0.848 319 V CB 1.906 33.755 31.823 0.043 0.000 0.998 319 V HN 0.519 nan 8.190 nan 0.000 0.424 320 V N 4.186 124.146 119.914 0.076 0.000 2.305 320 V HA 0.356 4.475 4.120 -0.002 0.000 0.275 320 V C -0.053 176.067 176.094 0.043 0.000 1.020 320 V CA -0.655 61.684 62.300 0.065 0.000 0.811 320 V CB 1.435 33.297 31.823 0.066 0.000 1.031 320 V HN 0.923 nan 8.190 nan 0.000 0.439 321 E N 3.749 123.978 120.200 0.050 0.000 2.223 321 E HA 0.423 4.772 4.350 -0.002 0.000 0.282 321 E C -0.880 175.731 176.600 0.019 0.000 1.046 321 E CA 0.014 56.446 56.400 0.052 0.000 0.857 321 E CB 1.283 31.044 29.700 0.103 0.000 1.055 321 E HN 0.429 nan 8.360 nan 0.000 0.409 322 V N 6.363 126.277 119.914 0.000 0.000 2.376 322 V HA 0.110 4.229 4.120 -0.002 0.000 0.287 322 V C 0.780 176.840 176.094 -0.056 0.000 1.015 322 V CA -0.576 61.714 62.300 -0.018 0.000 0.834 322 V CB 1.448 33.276 31.823 0.009 0.000 1.001 322 V HN 0.705 nan 8.190 nan 0.000 0.428 323 V N 2.648 122.475 119.914 -0.145 0.000 2.591 323 V HA 0.007 4.125 4.120 -0.002 0.000 0.249 323 V C 1.240 177.242 176.094 -0.154 0.000 1.053 323 V CA 0.899 63.027 62.300 -0.288 0.000 1.068 323 V CB -0.302 31.216 31.823 -0.508 0.000 0.689 323 V HN 0.840 nan 8.190 nan 0.000 0.462 324 E N 0.722 120.870 120.200 -0.086 0.000 2.414 324 E HA -0.051 4.298 4.350 -0.002 0.000 0.263 324 E C 0.820 177.416 176.600 -0.008 0.000 1.000 324 E CA 0.060 56.430 56.400 -0.050 0.000 0.914 324 E CB 1.064 30.735 29.700 -0.049 0.000 0.948 324 E HN 0.444 nan 8.360 nan 0.000 0.444 325 E N 1.606 121.801 120.200 -0.007 0.000 2.077 325 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 325 E C 0.669 177.265 176.600 -0.006 0.000 0.989 325 E CA 0.792 57.205 56.400 0.020 0.000 0.800 325 E CB 0.180 29.887 29.700 0.011 0.000 0.746 325 E HN 0.300 nan 8.360 nan 0.000 0.452 326 N N 0.208 118.864 118.700 -0.074 0.000 2.437 326 N HA -0.035 4.704 4.740 -0.002 0.000 0.243 326 N C -0.369 175.023 175.510 -0.196 0.000 1.041 326 N CA -0.121 52.808 53.050 -0.201 0.000 0.940 326 N CB 0.501 38.905 38.487 -0.139 0.000 1.133 326 N HN 0.125 nan 8.380 nan 0.000 0.506 327 Y N 1.305 121.523 120.300 -0.137 0.000 2.529 327 Y HA 0.250 4.799 4.550 -0.002 0.000 0.290 327 Y C 0.334 176.073 175.900 -0.269 0.000 1.177 327 Y CA -0.405 57.589 58.100 -0.177 0.000 1.305 327 Y CB -0.699 37.674 38.460 -0.145 0.000 1.047 327 Y HN 0.373 nan 8.280 nan 0.000 0.522 328 H N 2.824 121.761 119.070 -0.221 0.000 2.955 328 H HA 0.030 4.585 4.556 -0.002 0.000 0.290 328 H C 0.317 175.043 175.328 -1.003 0.000 1.047 328 H CA 0.852 56.619 56.048 -0.468 0.000 1.484 328 H CB 0.469 30.047 29.762 -0.306 0.000 1.501 328 H HN 0.375 nan 8.280 nan 0.000 0.521 329 D N 0.935 120.414 120.400 -1.535 0.000 2.911 329 D HA -0.177 4.461 4.640 -0.002 0.000 0.227 329 D C -0.199 175.856 176.300 -0.409 0.000 1.164 329 D CA 0.914 54.294 54.000 -1.032 0.000 0.782 329 D CB -0.716 39.346 40.800 -1.231 0.000 1.094 329 D HN 0.742 nan 8.370 nan 0.000 0.425 330 A N -0.143 122.518 122.820 -0.265 0.000 2.279 330 A HA 0.709 5.028 4.320 -0.002 0.000 0.303 330 A C -2.202 175.345 177.584 -0.060 0.000 1.108 330 A CA -1.042 50.917 52.037 -0.130 0.000 0.830 330 A CB 0.707 19.657 19.000 -0.084 0.000 1.106 330 A HN 0.093 nan 8.150 nan 0.000 0.493 331 P HA 0.304 nan 4.420 nan 0.000 0.271 331 P C -0.910 176.385 177.300 -0.008 0.000 1.216 331 P CA 0.217 63.306 63.100 -0.019 0.000 0.776 331 P CB 0.375 32.063 31.700 -0.020 0.000 0.881 332 I N 2.867 123.441 120.570 0.006 0.000 2.307 332 I HA 0.052 4.220 4.170 -0.002 0.000 0.289 332 I C 1.539 177.665 176.117 0.015 0.000 1.021 332 I CA -0.573 60.734 61.300 0.012 0.000 1.224 332 I CB 1.583 39.596 38.000 0.022 0.000 1.376 332 I HN 0.200 nan 8.210 nan 0.000 0.470 333 V N 3.254 123.182 119.914 0.024 0.000 3.129 333 V HA 0.450 4.569 4.120 -0.002 0.000 0.259 333 V C 0.720 176.874 176.094 0.101 0.000 1.116 333 V CA 0.796 63.131 62.300 0.057 0.000 1.127 333 V CB -0.445 31.415 31.823 0.061 0.000 0.742 333 V HN 0.829 nan 8.190 nan 0.000 0.474 334 G N -0.752 108.084 108.800 0.060 0.000 2.368 334 G HA2 0.598 4.557 3.960 -0.002 0.000 0.293 334 G HA3 0.598 4.557 3.960 -0.002 0.000 0.293 334 G C -1.842 172.996 174.900 -0.103 0.000 1.467 334 G CA -0.680 44.408 45.100 -0.019 0.000 0.804 334 G HN 0.196 nan 8.290 nan 0.000 0.535 335 I N 0.293 120.657 120.570 -0.343 0.000 2.619 335 I HA 0.703 4.872 4.170 -0.002 0.000 0.292 335 I C 0.099 176.097 176.117 -0.200 0.000 1.100 335 I CA -0.895 60.293 61.300 -0.186 0.000 1.043 335 I CB 2.399 40.300 38.000 -0.166 0.000 1.239 335 I HN 0.852 nan 8.210 nan 0.000 0.420 336 A N 5.475 128.289 122.820 -0.011 0.000 2.386 336 A HA 0.914 5.233 4.320 -0.002 0.000 0.311 336 A C -1.377 176.251 177.584 0.074 0.000 1.068 336 A CA -0.565 51.495 52.037 0.037 0.000 0.743 336 A CB 1.790 20.810 19.000 0.032 0.000 1.258 336 A HN 0.397 nan 8.150 nan 0.000 0.429 337 V N 2.221 122.197 119.914 0.105 0.000 2.577 337 V HA 0.537 4.656 4.120 -0.002 0.000 0.303 337 V C -0.812 175.336 176.094 0.089 0.000 1.042 337 V CA -0.478 61.895 62.300 0.121 0.000 0.872 337 V CB 1.809 33.690 31.823 0.096 0.000 0.998 337 V HN 0.718 nan 8.190 nan 0.000 0.423 338 V N 5.507 125.367 119.914 -0.090 0.000 2.531 338 V HA 0.671 4.790 4.120 -0.002 0.000 0.301 338 V C -0.425 175.195 176.094 -0.790 0.000 1.034 338 V CA -0.482 61.595 62.300 -0.372 0.000 0.865 338 V CB 1.843 33.405 31.823 -0.435 0.000 0.995 338 V HN 1.128 nan 8.190 nan 0.000 0.424 339 N N 2.156 120.422 118.700 -0.722 0.000 3.316 339 N HA 0.255 4.993 4.740 -0.002 0.000 0.300 339 N C 0.710 175.928 175.510 -0.486 0.000 1.567 339 N CA -0.403 52.151 53.050 -0.826 0.000 0.821 339 N CB 0.591 38.928 38.487 -0.250 0.000 1.748 339 N HN 0.536 nan 8.380 nan 0.000 0.603 340 E N -1.370 118.700 120.200 -0.217 0.000 2.331 340 E HA -0.237 4.111 4.350 -0.002 0.000 0.199 340 E C 0.073 176.560 176.600 -0.188 0.000 1.008 340 E CA 1.182 57.510 56.400 -0.120 0.000 0.843 340 E CB -0.441 29.171 29.700 -0.146 0.000 0.761 340 E HN 0.540 nan 8.360 nan 0.000 0.507 341 H N 0.248 119.366 119.070 0.081 0.000 2.553 341 H HA 0.371 4.925 4.556 -0.003 0.000 0.265 341 H C 1.106 176.476 175.328 0.069 0.000 0.964 341 H CA 0.833 56.955 56.048 0.123 0.000 1.156 341 H CB 1.176 31.056 29.762 0.196 0.000 1.411 341 H HN 0.374 nan 8.280 nan 0.000 0.558 342 G N 0.407 109.197 108.800 -0.017 0.000 2.320 342 G HA2 0.061 4.020 3.960 -0.002 0.000 0.274 342 G HA3 0.061 4.020 3.960 -0.002 0.000 0.274 342 G C -1.400 173.128 174.900 -0.619 0.000 1.324 342 G CA -1.185 43.712 45.100 -0.338 0.000 0.957 342 G HN 0.131 nan 8.290 nan 0.000 0.481 343 R N -0.539 119.476 120.500 -0.808 0.000 2.534 343 R HA 0.695 5.034 4.340 -0.002 0.000 0.301 343 R C -1.397 174.452 176.300 -0.752 0.000 0.961 343 R CA -0.468 55.287 56.100 -0.575 0.000 0.871 343 R CB 1.483 31.665 30.300 -0.196 0.000 1.170 343 R HN 0.319 nan 8.270 nan 0.000 0.446 344 F N 1.898 121.883 119.950 0.059 0.000 2.576 344 F HA 0.499 5.028 4.527 0.003 0.000 0.313 344 F C -0.530 175.347 175.800 0.128 0.000 1.078 344 F CA -1.165 56.903 58.000 0.113 0.000 0.921 344 F CB 1.501 40.499 39.000 -0.004 0.000 1.232 344 F HN 0.345 nan 8.300 nan 0.000 0.459 345 F N 3.191 123.286 119.950 0.242 0.000 2.520 345 F HA 0.824 5.350 4.527 -0.002 0.000 0.322 345 F C -1.872 173.969 175.800 0.069 0.000 1.103 345 F CA -0.934 57.122 58.000 0.093 0.000 0.926 345 F CB 1.159 40.220 39.000 0.102 0.000 1.154 345 F HN 0.347 nan 8.300 nan 0.000 0.453 346 L N 6.049 126.754 121.223 -0.863 0.000 2.386 346 L HA 0.543 4.882 4.340 -0.002 0.000 0.271 346 L C -0.304 176.028 176.870 -0.897 0.000 0.993 346 L CA -0.970 53.466 54.840 -0.674 0.000 0.819 346 L CB 2.199 43.914 42.059 -0.573 0.000 1.294 346 L HN 0.618 nan 8.230 nan 0.000 0.414 347 R N 3.554 123.771 120.500 -0.472 0.000 2.491 347 R HA 0.115 4.454 4.340 -0.002 0.000 0.283 347 R C -1.399 174.755 176.300 -0.243 0.000 1.072 347 R CA -1.214 54.730 56.100 -0.261 0.000 1.048 347 R CB 0.804 31.080 30.300 -0.040 0.000 0.983 347 R HN 0.355 nan 8.270 nan 0.000 0.450 348 P HA -0.197 nan 4.420 nan 0.000 0.214 348 P C 0.174 177.434 177.300 -0.067 0.000 1.163 348 P CA 1.515 64.552 63.100 -0.105 0.000 0.883 348 P CB 0.236 31.910 31.700 -0.044 0.000 0.788 349 E N -0.346 119.830 120.200 -0.040 0.000 2.130 349 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 349 E C 2.055 178.634 176.600 -0.036 0.000 0.998 349 E CA 1.923 58.311 56.400 -0.021 0.000 0.806 349 E CB -1.661 28.034 29.700 -0.007 0.000 0.738 349 E HN 0.299 nan 8.360 nan 0.000 0.459 350 T N 0.396 114.907 114.554 -0.071 0.000 2.706 350 T HA -0.027 4.322 4.350 -0.002 0.000 0.255 350 T C 2.029 176.654 174.700 -0.126 0.000 1.048 350 T CA 1.257 63.303 62.100 -0.090 0.000 1.153 350 T CB -0.563 68.238 68.868 -0.112 0.000 0.865 350 T HN 0.312 nan 8.240 nan 0.000 0.414 351 A N 1.537 124.216 122.820 -0.235 0.000 1.892 351 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 351 A C 2.242 179.814 177.584 -0.020 0.000 1.188 351 A CA 1.454 53.260 52.037 -0.385 0.000 0.631 351 A CB -1.060 17.497 19.000 -0.739 0.000 0.822 351 A HN 0.497 nan 8.150 nan 0.000 0.447 352 L N -1.242 120.006 121.223 0.041 0.000 2.465 352 L HA -0.045 4.294 4.340 -0.002 0.000 0.224 352 L C 2.438 179.364 176.870 0.093 0.000 1.145 352 L CA 0.633 55.552 54.840 0.132 0.000 0.834 352 L CB -0.305 41.808 42.059 0.090 0.000 0.944 352 L HN 0.459 nan 8.230 nan 0.000 0.451 353 A N -1.862 120.988 122.820 0.050 0.000 2.348 353 A HA 0.003 4.322 4.320 -0.002 0.000 0.224 353 A C 0.597 178.208 177.584 0.044 0.000 1.227 353 A CA -0.168 51.892 52.037 0.039 0.000 0.885 353 A CB -0.100 18.910 19.000 0.016 0.000 0.933 353 A HN 0.222 nan 8.150 nan 0.000 0.506 354 D N 0.405 120.846 120.400 0.068 0.000 2.313 354 D HA 0.242 4.881 4.640 -0.002 0.000 0.239 354 D C -1.868 174.500 176.300 0.115 0.000 1.142 354 D CA -1.664 52.381 54.000 0.075 0.000 0.847 354 D CB 1.679 42.515 40.800 0.061 0.000 1.082 354 D HN -0.021 nan 8.370 nan 0.000 0.480 355 P HA -0.150 nan 4.420 nan 0.000 0.215 355 P C 1.040 178.391 177.300 0.085 0.000 1.153 355 P CA 1.189 64.330 63.100 0.068 0.000 0.853 355 P CB 0.433 32.158 31.700 0.042 0.000 0.788 356 Q N -1.864 117.991 119.800 0.090 0.000 2.124 356 Q HA -0.117 4.221 4.340 -0.002 0.000 0.202 356 Q C 1.943 178.041 176.000 0.163 0.000 0.977 356 Q CA 1.260 57.123 55.803 0.099 0.000 0.850 356 Q CB -1.213 27.565 28.738 0.066 0.000 0.901 356 Q HN 0.214 nan 8.270 nan 0.000 0.429 357 F N -0.202 119.772 119.950 0.040 0.000 2.084 357 F HA -0.157 4.369 4.527 -0.003 0.000 0.296 357 F C 1.892 177.805 175.800 0.189 0.000 1.111 357 F CA 0.852 58.905 58.000 0.088 0.000 1.224 357 F CB -0.360 38.642 39.000 0.004 0.000 0.991 357 F HN -0.150 nan 8.300 nan 0.000 0.471 358 V N 0.488 120.480 119.914 0.129 0.000 2.332 358 V HA -0.337 3.781 4.120 -0.002 0.000 0.248 358 V C 2.707 178.786 176.094 -0.025 0.000 1.055 358 V CA 1.835 64.150 62.300 0.026 0.000 1.038 358 V CB -1.643 30.219 31.823 0.064 0.000 0.651 358 V HN 0.463 nan 8.190 nan 0.000 0.450 359 A N -1.052 121.782 122.820 0.024 0.000 1.933 359 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 359 A C 1.949 179.532 177.584 -0.002 0.000 1.175 359 A CA 1.889 53.932 52.037 0.010 0.000 0.628 359 A CB -0.838 18.186 19.000 0.040 0.000 0.814 359 A HN 0.769 nan 8.150 nan 0.000 0.444 360 W N 0.578 121.768 121.300 -0.182 0.000 2.381 360 W HA -0.094 4.564 4.660 -0.002 0.000 0.301 360 W C 1.674 178.036 176.519 -0.262 0.000 1.205 360 W CA 1.631 58.849 57.345 -0.211 0.000 1.285 360 W CB -0.310 28.999 29.460 -0.251 0.000 1.133 360 W HN 0.230 nan 8.180 nan 0.000 0.521 361 L N 0.473 121.470 121.223 -0.377 0.000 2.042 361 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 361 L C 2.503 179.122 176.870 -0.418 0.000 1.076 361 L CA 1.666 56.188 54.840 -0.530 0.000 0.749 361 L CB -1.396 40.470 42.059 -0.323 0.000 0.893 361 L HN 0.266 nan 8.230 nan 0.000 0.432 362 G N -1.821 106.818 108.800 -0.270 0.000 2.920 362 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.208 362 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.208 362 G C 0.273 175.053 174.900 -0.200 0.000 1.159 362 G CA -0.190 44.788 45.100 -0.205 0.000 0.784 362 G HN 0.175 nan 8.290 nan 0.000 0.535 363 D N 0.943 121.192 120.400 -0.252 0.000 2.352 363 D HA 0.064 4.703 4.640 -0.002 0.000 0.245 363 D C 1.463 177.627 176.300 -0.228 0.000 1.224 363 D CA -0.392 53.487 54.000 -0.201 0.000 0.879 363 D CB 1.089 41.785 40.800 -0.172 0.000 1.057 363 D HN 0.376 nan 8.370 nan 0.000 0.491 364 E N 1.959 122.064 120.200 -0.158 0.000 2.267 364 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 364 E C 1.283 177.813 176.600 -0.117 0.000 0.998 364 E CA 1.730 58.047 56.400 -0.137 0.000 0.830 364 E CB 0.095 29.737 29.700 -0.097 0.000 0.751 364 E HN 0.483 nan 8.360 nan 0.000 0.491 365 T N -2.093 112.401 114.554 -0.100 0.000 3.067 365 T HA 0.080 4.428 4.350 -0.002 0.000 0.261 365 T C 0.576 175.240 174.700 -0.061 0.000 1.110 365 T CA -0.166 61.897 62.100 -0.062 0.000 1.113 365 T CB 0.106 68.955 68.868 -0.032 0.000 0.917 365 T HN -0.140 nan 8.240 nan 0.000 0.499 366 K N 2.950 123.271 120.400 -0.133 0.000 2.263 366 K HA 0.324 4.643 4.320 -0.002 0.000 0.282 366 K C -0.176 176.315 176.600 -0.182 0.000 1.089 366 K CA -0.297 55.908 56.287 -0.137 0.000 0.907 366 K CB 0.885 33.172 32.500 -0.356 0.000 1.148 366 K HN 0.233 nan 8.250 nan 0.000 0.470 367 K N 2.650 123.028 120.400 -0.037 0.000 2.298 367 K HA 0.196 4.515 4.320 -0.002 0.000 0.280 367 K C -0.068 176.552 176.600 0.034 0.000 1.032 367 K CA -0.359 55.921 56.287 -0.013 0.000 0.958 367 K CB 0.586 33.111 32.500 0.042 0.000 0.978 367 K HN 0.268 nan 8.250 nan 0.000 0.472 368 K N 0.611 121.013 120.400 0.004 0.000 2.378 368 K HA 0.348 4.667 4.320 -0.002 0.000 0.252 368 K C -0.791 175.889 176.600 0.133 0.000 0.931 368 K CA -0.387 55.943 56.287 0.072 0.000 0.794 368 K CB 2.032 34.501 32.500 -0.051 0.000 1.181 368 K HN 0.313 nan 8.250 nan 0.000 0.425 369 S N 2.929 118.763 115.700 0.223 0.000 2.449 369 S HA 0.634 5.103 4.470 -0.002 0.000 0.310 369 S C -0.658 174.079 174.600 0.229 0.000 1.096 369 S CA -0.741 57.630 58.200 0.285 0.000 1.095 369 S CB 0.440 63.844 63.200 0.340 0.000 1.007 369 S HN 0.456 nan 8.310 nan 0.000 0.474 370 M N 1.976 121.674 119.600 0.162 0.000 2.948 370 M HA 0.578 5.057 4.480 -0.002 0.000 0.278 370 M C -1.656 174.702 176.300 0.097 0.000 1.293 370 M CA -0.745 54.625 55.300 0.117 0.000 0.777 370 M CB 1.667 34.296 32.600 0.049 0.000 1.713 370 M HN 0.595 nan 8.290 nan 0.000 0.444 371 F N 1.622 121.538 119.950 -0.057 0.000 2.499 371 F HA 0.379 4.906 4.527 -0.001 0.000 0.333 371 F C -0.447 175.301 175.800 -0.088 0.000 1.138 371 F CA -0.224 57.720 58.000 -0.092 0.000 0.945 371 F CB 0.846 39.807 39.000 -0.066 0.000 1.181 371 F HN 0.704 nan 8.300 nan 0.000 0.435 372 D N 3.386 123.510 120.400 -0.460 0.000 2.760 372 D HA -0.209 4.429 4.640 -0.002 0.000 0.244 372 D C 0.999 177.193 176.300 -0.177 0.000 1.123 372 D CA 1.033 54.845 54.000 -0.314 0.000 0.719 372 D CB -0.763 39.945 40.800 -0.154 0.000 1.045 372 D HN 0.632 nan 8.370 nan 0.000 0.426 373 S N 0.246 115.838 115.700 -0.179 0.000 2.447 373 S HA -0.216 4.252 4.470 -0.002 0.000 0.233 373 S C 1.851 176.350 174.600 -0.169 0.000 1.006 373 S CA 1.379 59.494 58.200 -0.141 0.000 0.957 373 S CB 0.054 63.178 63.200 -0.127 0.000 0.773 373 S HN 0.541 nan 8.310 nan 0.000 0.507 374 K N 1.874 122.160 120.400 -0.189 0.000 2.097 374 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 374 K C 2.500 178.884 176.600 -0.360 0.000 1.049 374 K CA 1.202 57.375 56.287 -0.190 0.000 0.933 374 K CB -0.254 32.174 32.500 -0.119 0.000 0.717 374 K HN 0.461 nan 8.250 nan 0.000 0.442 375 R N 0.146 120.339 120.500 -0.512 0.000 2.073 375 R HA -0.135 4.203 4.340 -0.002 0.000 0.234 375 R C 2.088 178.073 176.300 -0.524 0.000 1.134 375 R CA 1.557 57.100 56.100 -0.927 0.000 0.952 375 R CB -0.389 29.562 30.300 -0.581 0.000 0.850 375 R HN 0.287 nan 8.270 nan 0.000 0.433 376 A N 0.781 123.442 122.820 -0.266 0.000 1.898 376 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 376 A C 2.409 179.917 177.584 -0.128 0.000 1.181 376 A CA 1.447 53.400 52.037 -0.141 0.000 0.620 376 A CB -0.815 18.139 19.000 -0.076 0.000 0.819 376 A HN 0.555 nan 8.150 nan 0.000 0.442 377 A N -0.389 122.343 122.820 -0.147 0.000 1.892 377 A HA -0.078 4.240 4.320 -0.002 0.000 0.218 377 A C 2.257 179.773 177.584 -0.113 0.000 1.188 377 A CA 2.073 54.034 52.037 -0.127 0.000 0.631 377 A CB -1.082 17.845 19.000 -0.121 0.000 0.822 377 A HN 0.416 nan 8.150 nan 0.000 0.447 378 V N -0.213 119.652 119.914 -0.082 0.000 2.261 378 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 378 V C 3.080 179.300 176.094 0.209 0.000 1.047 378 V CA 1.971 64.322 62.300 0.086 0.000 1.015 378 V CB -1.360 30.625 31.823 0.270 0.000 0.642 378 V HN 0.637 nan 8.190 nan 0.000 0.446 379 A N -0.348 122.544 122.820 0.120 0.000 1.948 379 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 379 A C 2.216 179.874 177.584 0.124 0.000 1.177 379 A CA 2.007 54.134 52.037 0.150 0.000 0.636 379 A CB -0.564 18.459 19.000 0.037 0.000 0.815 379 A HN 0.528 nan 8.150 nan 0.000 0.449 380 L N -1.382 119.854 121.223 0.021 0.000 2.179 380 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 380 L C 2.517 179.328 176.870 -0.098 0.000 1.096 380 L CA 1.216 56.046 54.840 -0.017 0.000 0.779 380 L CB -0.344 41.686 42.059 -0.049 0.000 0.922 380 L HN 0.341 nan 8.230 nan 0.000 0.443 381 K N -0.497 119.752 120.400 -0.252 0.000 2.097 381 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 381 K C 1.834 178.054 176.600 -0.633 0.000 1.049 381 K CA 1.667 57.544 56.287 -0.683 0.000 0.933 381 K CB -0.195 31.498 32.500 -1.344 0.000 0.717 381 K HN 0.264 nan 8.250 nan 0.000 0.442 382 W N 1.064 122.192 121.300 -0.286 0.000 2.611 382 W HA -0.066 4.592 4.660 -0.003 0.000 0.251 382 W C 1.267 177.804 176.519 0.031 0.000 1.265 382 W CA 0.652 58.029 57.345 0.053 0.000 1.295 382 W CB 0.273 29.814 29.460 0.135 0.000 1.129 382 W HN -0.070 nan 8.180 nan 0.000 0.630 383 K N -0.452 120.044 120.400 0.160 0.000 2.414 383 K HA 0.255 4.574 4.320 -0.002 0.000 0.204 383 K C 1.115 177.741 176.600 0.044 0.000 1.026 383 K CA 0.434 56.786 56.287 0.108 0.000 1.108 383 K CB 0.632 33.183 32.500 0.085 0.000 0.855 383 K HN -0.024 nan 8.250 nan 0.000 0.517 384 G N 2.062 110.857 108.800 -0.007 0.000 2.221 384 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 384 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 384 G C -0.124 174.748 174.900 -0.045 0.000 1.041 384 G CA 0.147 45.229 45.100 -0.031 0.000 0.807 384 G HN 0.275 nan 8.290 nan 0.000 0.502 385 I N -0.260 120.268 120.570 -0.071 0.000 2.498 385 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 385 I C 0.134 176.185 176.117 -0.109 0.000 1.032 385 I CA -0.853 60.408 61.300 -0.064 0.000 1.073 385 I CB 2.048 40.032 38.000 -0.027 0.000 1.251 385 I HN 0.219 nan 8.210 nan 0.000 0.426 386 E N 6.316 126.452 120.200 -0.108 0.000 2.174 386 E HA 0.400 4.749 4.350 -0.002 0.000 0.282 386 E C -1.503 175.012 176.600 -0.141 0.000 0.992 386 E CA -0.824 55.500 56.400 -0.128 0.000 0.803 386 E CB 1.605 31.238 29.700 -0.111 0.000 1.090 386 E HN 0.450 nan 8.360 nan 0.000 0.396 387 L N 5.755 126.889 121.223 -0.150 0.000 2.272 387 L HA 0.437 4.776 4.340 -0.002 0.000 0.289 387 L C -1.441 175.321 176.870 -0.180 0.000 1.032 387 L CA -0.133 54.602 54.840 -0.175 0.000 0.810 387 L CB 0.788 42.756 42.059 -0.151 0.000 1.205 387 L HN 0.708 nan 8.230 nan 0.000 0.422 388 C N 2.392 121.558 119.300 -0.224 0.000 3.108 388 C HA 0.807 5.265 4.460 -0.002 0.000 0.321 388 C C 1.158 176.008 174.990 -0.235 0.000 1.357 388 C CA 0.006 58.906 59.018 -0.198 0.000 1.562 388 C CB 1.389 29.023 27.740 -0.178 0.000 2.003 388 C HN 1.098 nan 8.230 nan 0.000 0.460 389 G N 0.445 109.138 108.800 -0.178 0.000 2.153 389 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.252 389 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.252 389 G C -0.049 174.774 174.900 -0.129 0.000 0.994 389 G CA 0.381 45.382 45.100 -0.164 0.000 0.698 389 G HN 0.877 nan 8.290 nan 0.000 0.521 390 V N 2.047 121.892 119.914 -0.115 0.000 2.390 390 V HA 0.322 4.441 4.120 -0.002 0.000 0.260 390 V C 1.635 177.710 176.094 -0.033 0.000 1.043 390 V CA 1.045 63.302 62.300 -0.072 0.000 1.047 390 V CB 0.832 32.604 31.823 -0.086 0.000 1.066 390 V HN 0.780 nan 8.190 nan 0.000 0.481 391 S N 3.980 119.691 115.700 0.019 0.000 2.524 391 S HA 0.227 4.696 4.470 -0.002 0.000 0.216 391 S C -0.031 174.654 174.600 0.141 0.000 0.987 391 S CA -0.083 58.150 58.200 0.055 0.000 0.909 391 S CB 0.072 63.306 63.200 0.058 0.000 0.781 391 S HN 0.566 nan 8.310 nan 0.000 0.521 392 F N 1.703 121.637 119.950 -0.028 0.000 2.630 392 F HA 0.514 5.040 4.527 -0.001 0.000 0.325 392 F C -2.059 173.716 175.800 -0.042 0.000 1.184 392 F CA -0.931 57.052 58.000 -0.029 0.000 1.011 392 F CB 1.674 40.661 39.000 -0.020 0.000 1.268 392 F HN -0.051 nan 8.300 nan 0.000 0.480 393 D N 6.240 126.177 120.400 -0.771 0.000 2.440 393 D HA 0.159 4.798 4.640 -0.002 0.000 0.239 393 D C 0.573 176.300 176.300 -0.954 0.000 1.084 393 D CA -0.313 53.316 54.000 -0.618 0.000 0.843 393 D CB 1.810 42.376 40.800 -0.391 0.000 1.097 393 D HN 0.684 nan 8.370 nan 0.000 0.531 394 L N 5.108 125.897 121.223 -0.723 0.000 2.079 394 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 394 L C 1.907 178.514 176.870 -0.438 0.000 1.081 394 L CA 1.470 55.991 54.840 -0.531 0.000 0.752 394 L CB -0.619 41.429 42.059 -0.018 0.000 0.896 394 L HN 0.550 nan 8.230 nan 0.000 0.433 395 L N -1.033 119.770 121.223 -0.699 0.000 2.046 395 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 395 L C 2.214 178.888 176.870 -0.327 0.000 1.077 395 L CA 1.843 56.216 54.840 -0.778 0.000 0.747 395 L CB -0.522 40.776 42.059 -1.269 0.000 0.896 395 L HN 0.275 nan 8.230 nan 0.000 0.432 396 L N -0.734 120.296 121.223 -0.321 0.000 2.156 396 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 396 L C 2.669 179.528 176.870 -0.018 0.000 1.095 396 L CA 0.855 55.622 54.840 -0.121 0.000 0.770 396 L CB -0.979 40.985 42.059 -0.159 0.000 0.914 396 L HN 0.365 nan 8.230 nan 0.000 0.439 397 A N 0.418 123.151 122.820 -0.145 0.000 1.902 397 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 397 A C 2.569 180.316 177.584 0.272 0.000 1.181 397 A CA 1.707 53.776 52.037 0.053 0.000 0.623 397 A CB -0.641 18.365 19.000 0.011 0.000 0.818 397 A HN 0.370 nan 8.150 nan 0.000 0.443 398 A N -1.413 121.559 122.820 0.253 0.000 1.877 398 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 398 A C 2.146 179.901 177.584 0.286 0.000 1.186 398 A CA 1.718 54.003 52.037 0.413 0.000 0.620 398 A CB -0.903 18.303 19.000 0.344 0.000 0.822 398 A HN 0.737 nan 8.150 nan 0.000 0.443 399 Y N 0.662 121.012 120.300 0.083 0.000 2.165 399 Y HA -0.190 4.358 4.550 -0.003 0.000 0.286 399 Y C 1.888 177.833 175.900 0.075 0.000 1.155 399 Y CA 1.898 60.035 58.100 0.062 0.000 1.164 399 Y CB -0.304 38.160 38.460 0.006 0.000 0.978 399 Y HN 0.222 nan 8.280 nan 0.000 0.513 400 L N -0.815 120.415 121.223 0.012 0.000 2.240 400 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 400 L C 2.334 179.190 176.870 -0.023 0.000 1.106 400 L CA 0.665 55.453 54.840 -0.086 0.000 0.793 400 L CB -0.425 41.645 42.059 0.017 0.000 0.927 400 L HN 0.278 nan 8.230 nan 0.000 0.446 401 L N -0.892 120.375 121.223 0.073 0.000 2.156 401 L HA -0.028 4.310 4.340 -0.002 0.000 0.208 401 L C 0.168 177.109 176.870 0.117 0.000 1.095 401 L CA 0.813 55.702 54.840 0.082 0.000 0.770 401 L CB 0.111 42.215 42.059 0.076 0.000 0.914 401 L HN 0.219 nan 8.230 nan 0.000 0.439 402 D N -1.715 118.745 120.400 0.100 0.000 2.362 402 D HA 0.092 4.731 4.640 -0.002 0.000 0.228 402 D C -2.120 174.234 176.300 0.090 0.000 1.326 402 D CA -1.012 53.069 54.000 0.135 0.000 0.927 402 D CB 1.133 41.992 40.800 0.098 0.000 1.501 402 D HN -0.222 nan 8.370 nan 0.000 0.519 403 P HA -0.013 nan 4.420 nan 0.000 0.228 403 P C 1.006 178.386 177.300 0.133 0.000 1.151 403 P CA 0.460 63.553 63.100 -0.011 0.000 0.770 403 P CB 0.293 31.860 31.700 -0.221 0.000 0.786 404 A N -0.732 122.166 122.820 0.130 0.000 2.123 404 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 404 A C 2.270 179.932 177.584 0.129 0.000 1.152 404 A CA 0.725 52.843 52.037 0.135 0.000 0.728 404 A CB -0.715 18.364 19.000 0.132 0.000 0.814 404 A HN -0.003 nan 8.150 nan 0.000 0.464 405 Q N -0.634 119.247 119.800 0.134 0.000 2.045 405 Q HA -0.091 4.248 4.340 -0.002 0.000 0.206 405 Q C 1.666 177.750 176.000 0.139 0.000 0.991 405 Q CA 1.813 57.694 55.803 0.130 0.000 0.851 405 Q CB -0.747 28.079 28.738 0.147 0.000 0.911 405 Q HN 1.123 nan 8.270 nan 0.000 0.418 406 G N -1.068 107.831 108.800 0.166 0.000 2.159 406 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.227 406 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.227 406 G C 0.073 175.073 174.900 0.167 0.000 0.986 406 G CA 0.163 45.356 45.100 0.156 0.000 0.651 406 G HN 0.233 nan 8.290 nan 0.000 0.523 407 V N 1.442 121.474 119.914 0.196 0.000 3.009 407 V HA -0.119 3.999 4.120 -0.002 0.000 0.267 407 V C 1.641 177.899 176.094 0.272 0.000 0.967 407 V CA 1.535 63.978 62.300 0.238 0.000 1.157 407 V CB -0.156 31.842 31.823 0.292 0.000 0.806 407 V HN 0.414 nan 8.190 nan 0.000 0.452 408 D N 2.180 122.709 120.400 0.215 0.000 2.194 408 D HA 0.022 4.661 4.640 -0.002 0.000 0.204 408 D C 0.691 177.136 176.300 0.241 0.000 0.964 408 D CA 1.390 55.515 54.000 0.208 0.000 0.846 408 D CB 0.293 41.175 40.800 0.138 0.000 0.962 408 D HN 0.916 nan 8.370 nan 0.000 0.490 409 D N -2.415 118.050 120.400 0.107 0.000 2.752 409 D HA 0.098 4.736 4.640 -0.002 0.000 0.313 409 D C 1.009 176.920 176.300 -0.648 0.000 1.225 409 D CA -0.715 53.127 54.000 -0.263 0.000 0.976 409 D CB 0.911 41.641 40.800 -0.115 0.000 1.443 409 D HN -0.237 nan 8.370 nan 0.000 0.515 410 V N 0.239 119.566 119.914 -0.978 0.000 2.332 410 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 410 V C 2.531 178.486 176.094 -0.230 0.000 1.055 410 V CA 2.745 64.620 62.300 -0.709 0.000 1.038 410 V CB -1.175 30.343 31.823 -0.508 0.000 0.651 410 V HN 0.768 nan 8.190 nan 0.000 0.450 411 A N 0.028 122.774 122.820 -0.123 0.000 1.908 411 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 411 A C 2.438 180.054 177.584 0.053 0.000 1.181 411 A CA 2.296 54.340 52.037 0.011 0.000 0.627 411 A CB -0.819 18.202 19.000 0.035 0.000 0.818 411 A HN 0.595 nan 8.150 nan 0.000 0.445 412 A N -0.330 122.517 122.820 0.045 0.000 1.902 412 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 412 A C 2.494 180.176 177.584 0.162 0.000 1.181 412 A CA 2.108 54.209 52.037 0.105 0.000 0.623 412 A CB -0.951 18.121 19.000 0.120 0.000 0.818 412 A HN 1.068 nan 8.150 nan 0.000 0.443 413 A N -0.251 122.676 122.820 0.178 0.000 1.930 413 A HA 0.237 4.556 4.320 -0.002 0.000 0.217 413 A C 2.479 180.257 177.584 0.325 0.000 1.175 413 A CA 1.824 54.030 52.037 0.282 0.000 0.627 413 A CB -0.937 18.209 19.000 0.243 0.000 0.815 413 A HN 1.021 nan 8.150 nan 0.000 0.443 414 A N -0.292 122.648 122.820 0.199 0.000 1.933 414 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 414 A C 2.092 179.840 177.584 0.273 0.000 1.175 414 A CA 1.833 54.011 52.037 0.234 0.000 0.628 414 A CB -0.446 18.673 19.000 0.198 0.000 0.814 414 A HN 0.487 nan 8.150 nan 0.000 0.444 415 K N -0.840 119.685 120.400 0.207 0.000 2.281 415 K HA -0.078 4.240 4.320 -0.002 0.000 0.203 415 K C 1.817 178.503 176.600 0.143 0.000 1.046 415 K CA 1.327 57.709 56.287 0.158 0.000 0.938 415 K CB -0.249 32.321 32.500 0.117 0.000 0.737 415 K HN 0.581 nan 8.250 nan 0.000 0.458 416 M N 0.095 119.804 119.600 0.182 0.000 2.374 416 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 416 M C 0.824 177.150 176.300 0.043 0.000 1.067 416 M CA 1.287 56.654 55.300 0.111 0.000 1.103 416 M CB 0.210 32.904 32.600 0.156 0.000 1.402 416 M HN -0.147 nan 8.290 nan 0.000 0.444 417 K N 0.387 120.858 120.400 0.118 0.000 2.646 417 K HA 0.169 4.488 4.320 -0.002 0.000 0.206 417 K C -0.008 176.667 176.600 0.126 0.000 1.069 417 K CA 0.058 56.395 56.287 0.083 0.000 1.067 417 K CB 0.802 33.369 32.500 0.112 0.000 0.807 417 K HN 0.211 nan 8.250 nan 0.000 0.482 418 Q N -0.938 118.930 119.800 0.114 0.000 2.489 418 Q HA -0.257 4.081 4.340 -0.002 0.000 0.259 418 Q C -0.666 175.406 176.000 0.120 0.000 0.934 418 Q CA 0.902 56.759 55.803 0.089 0.000 1.131 418 Q CB -2.793 25.975 28.738 0.050 0.000 1.472 418 Q HN 0.463 nan 8.270 nan 0.000 0.560 419 Y N 0.551 120.890 120.300 0.065 0.000 2.385 419 Y HA 0.357 4.909 4.550 0.003 0.000 0.341 419 Y C 0.920 176.854 175.900 0.056 0.000 0.965 419 Y CA -0.251 57.889 58.100 0.066 0.000 1.180 419 Y CB 0.825 39.341 38.460 0.093 0.000 1.139 419 Y HN 0.011 nan 8.280 nan 0.000 0.502 420 E N 3.162 123.284 120.200 -0.130 0.000 2.630 420 E HA 0.282 4.631 4.350 -0.002 0.000 0.218 420 E C 0.672 177.230 176.600 -0.069 0.000 0.977 420 E CA 0.031 56.416 56.400 -0.025 0.000 1.038 420 E CB 0.638 30.321 29.700 -0.028 0.000 1.051 420 E HN 0.685 nan 8.360 nan 0.000 0.487 421 A N 1.162 123.824 122.820 -0.263 0.000 2.426 421 A HA 0.241 4.560 4.320 -0.002 0.000 0.247 421 A C 0.021 177.675 177.584 0.117 0.000 1.389 421 A CA 0.175 52.145 52.037 -0.112 0.000 1.129 421 A CB -0.123 18.730 19.000 -0.245 0.000 0.928 421 A HN 0.099 nan 8.150 nan 0.000 0.557 422 V N -0.606 119.398 119.914 0.149 0.000 2.932 422 V HA 0.453 4.571 4.120 -0.002 0.000 0.307 422 V C -0.810 175.350 176.094 0.110 0.000 1.147 422 V CA -1.042 61.349 62.300 0.151 0.000 0.951 422 V CB 2.024 33.948 31.823 0.168 0.000 1.031 422 V HN 0.572 nan 8.190 nan 0.000 0.426 423 R N 4.869 125.440 120.500 0.119 0.000 2.500 423 R HA 0.523 4.862 4.340 -0.002 0.000 0.277 423 R C -2.556 173.785 176.300 0.068 0.000 1.026 423 R CA -1.739 54.388 56.100 0.045 0.000 1.058 423 R CB 1.577 31.844 30.300 -0.056 0.000 1.078 423 R HN 0.516 nan 8.270 nan 0.000 0.509 424 P HA 0.034 nan 4.420 nan 0.000 0.275 424 P C -0.248 177.024 177.300 -0.048 0.000 1.227 424 P CA -0.207 62.899 63.100 0.010 0.000 0.781 424 P CB 0.620 32.321 31.700 0.002 0.000 0.906 425 D N 1.454 121.872 120.400 0.030 0.000 2.133 425 D HA -0.211 4.428 4.640 -0.002 0.000 0.195 425 D C 1.561 177.828 176.300 -0.055 0.000 0.997 425 D CA 1.482 55.494 54.000 0.020 0.000 0.840 425 D CB -0.182 40.780 40.800 0.270 0.000 0.947 425 D HN 0.611 nan 8.370 nan 0.000 0.452 426 E N 0.298 120.509 120.200 0.018 0.000 2.160 426 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 426 E C 1.950 178.518 176.600 -0.052 0.000 0.991 426 E CA 1.039 57.454 56.400 0.025 0.000 0.810 426 E CB 0.026 29.747 29.700 0.035 0.000 0.742 426 E HN 0.205 nan 8.360 nan 0.000 0.466 427 A N 0.117 122.868 122.820 -0.115 0.000 1.930 427 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 427 A C 2.299 179.744 177.584 -0.231 0.000 1.175 427 A CA 1.420 53.372 52.037 -0.142 0.000 0.627 427 A CB -0.311 18.608 19.000 -0.135 0.000 0.815 427 A HN 0.222 nan 8.150 nan 0.000 0.443 428 V N -1.936 117.714 119.914 -0.440 0.000 2.535 428 V HA -0.126 3.992 4.120 -0.002 0.000 0.246 428 V C 2.167 177.993 176.094 -0.446 0.000 1.045 428 V CA 1.454 63.384 62.300 -0.617 0.000 1.058 428 V CB -0.887 30.183 31.823 -1.253 0.000 0.689 428 V HN 0.632 nan 8.190 nan 0.000 0.461 429 Y N 0.507 120.749 120.300 -0.097 0.000 2.441 429 Y HA 0.560 5.110 4.550 -0.001 0.000 0.288 429 Y C 1.436 177.321 175.900 -0.025 0.000 1.118 429 Y CA 0.208 58.284 58.100 -0.040 0.000 1.215 429 Y CB -0.276 38.178 38.460 -0.009 0.000 1.118 429 Y HN 0.323 nan 8.280 nan 0.000 0.547 430 G N 0.361 109.226 108.800 0.108 0.000 2.525 430 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.685 430 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.685 430 G C -1.088 173.857 174.900 0.073 0.000 1.290 430 G CA -0.954 44.185 45.100 0.065 0.000 0.915 430 G HN 0.026 nan 8.290 nan 0.000 0.548 431 K N 0.074 120.503 120.400 0.049 0.000 2.203 431 K HA 0.572 4.891 4.320 -0.002 0.000 0.251 431 K C 1.500 178.123 176.600 0.038 0.000 0.944 431 K CA 0.415 56.729 56.287 0.046 0.000 0.829 431 K CB 1.431 33.952 32.500 0.035 0.000 1.125 431 K HN 2.042 nan 8.250 nan 0.000 0.430 432 G N 2.075 110.896 108.800 0.036 0.000 2.879 432 G HA2 -0.474 3.485 3.960 -0.002 0.000 0.353 432 G HA3 -0.474 3.485 3.960 -0.002 0.000 0.353 432 G C 0.977 175.888 174.900 0.019 0.000 1.182 432 G CA 1.153 46.269 45.100 0.026 0.000 0.957 432 G HN 0.720 nan 8.290 nan 0.000 0.587 433 A N -0.920 121.910 122.820 0.016 0.000 1.935 433 A HA 0.236 4.555 4.320 -0.002 0.000 0.214 433 A C 2.245 179.838 177.584 0.016 0.000 1.178 433 A CA 2.144 54.188 52.037 0.012 0.000 0.640 433 A CB -0.250 18.755 19.000 0.009 0.000 0.825 433 A HN 0.433 nan 8.150 nan 0.000 0.447 434 K N -0.035 120.378 120.400 0.022 0.000 2.288 434 K HA -0.066 4.253 4.320 -0.002 0.000 0.201 434 K C 0.989 177.614 176.600 0.042 0.000 1.048 434 K CA 0.239 56.542 56.287 0.028 0.000 0.956 434 K CB -0.279 32.237 32.500 0.027 0.000 0.746 434 K HN 0.486 nan 8.250 nan 0.000 0.461 435 R N 1.763 122.291 120.500 0.047 0.000 3.844 435 R HA -0.066 4.272 4.340 -0.002 0.000 0.267 435 R C -0.916 175.408 176.300 0.040 0.000 0.940 435 R CA 0.076 56.216 56.100 0.066 0.000 0.946 435 R CB -0.535 29.789 30.300 0.041 0.000 0.995 435 R HN 0.002 nan 8.270 nan 0.000 0.395 436 A N 3.590 126.458 122.820 0.079 0.000 2.365 436 A HA 0.470 4.789 4.320 -0.002 0.000 0.318 436 A C -0.495 177.164 177.584 0.125 0.000 1.091 436 A CA -0.828 51.245 52.037 0.060 0.000 0.763 436 A CB 1.603 20.632 19.000 0.049 0.000 1.248 436 A HN 0.355 nan 8.150 nan 0.000 0.442 437 V N 3.465 123.424 119.914 0.074 0.000 2.655 437 V HA 0.247 4.365 4.120 -0.002 0.000 0.300 437 V C -1.522 174.656 176.094 0.140 0.000 1.044 437 V CA -0.469 61.914 62.300 0.139 0.000 1.095 437 V CB 0.151 32.016 31.823 0.070 0.000 0.952 437 V HN 0.913 nan 8.190 nan 0.000 0.485 438 P HA 0.362 nan 4.420 nan 0.000 0.287 438 P C -0.680 176.658 177.300 0.062 0.000 1.296 438 P CA -0.854 62.297 63.100 0.084 0.000 0.811 438 P CB 0.605 32.333 31.700 0.047 0.000 1.211 439 D N -0.083 120.335 120.400 0.030 0.000 2.382 439 D HA -0.050 4.589 4.640 -0.002 0.000 0.240 439 D C 1.281 177.581 176.300 0.001 0.000 1.146 439 D CA 0.131 54.143 54.000 0.019 0.000 0.897 439 D CB 0.803 41.606 40.800 0.006 0.000 1.197 439 D HN 0.533 nan 8.370 nan 0.000 0.432 440 E N 1.586 121.784 120.200 -0.003 0.000 2.108 440 E HA -0.213 4.136 4.350 -0.002 0.000 0.203 440 E C -0.854 175.655 176.600 -0.152 0.000 1.022 440 E CA 1.500 57.862 56.400 -0.064 0.000 0.823 440 E CB -0.351 29.336 29.700 -0.022 0.000 0.744 440 E HN 0.338 nan 8.360 nan 0.000 0.456 441 P HA -0.146 nan 4.420 nan 0.000 0.215 441 P C 1.564 178.836 177.300 -0.046 0.000 1.157 441 P CA 1.195 64.262 63.100 -0.054 0.000 0.868 441 P CB -0.047 31.637 31.700 -0.027 0.000 0.788 442 V N -0.197 119.691 119.914 -0.043 0.000 2.453 442 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 442 V C 2.655 178.721 176.094 -0.046 0.000 1.048 442 V CA 1.276 63.552 62.300 -0.041 0.000 1.049 442 V CB -1.181 30.617 31.823 -0.042 0.000 0.672 442 V HN 0.014 nan 8.190 nan 0.000 0.457 443 L N 1.007 122.203 121.223 -0.045 0.000 2.044 443 L HA 0.035 4.374 4.340 -0.002 0.000 0.205 443 L C 2.464 179.269 176.870 -0.108 0.000 1.075 443 L CA 2.291 57.140 54.840 0.016 0.000 0.747 443 L CB -0.958 41.157 42.059 0.092 0.000 0.903 443 L HN 0.185 nan 8.230 nan 0.000 0.435 444 A N -0.316 122.244 122.820 -0.434 0.000 1.908 444 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 444 A C 2.301 179.519 177.584 -0.610 0.000 1.181 444 A CA 1.981 53.516 52.037 -0.837 0.000 0.627 444 A CB -0.829 17.553 19.000 -1.030 0.000 0.818 444 A HN 0.678 nan 8.150 nan 0.000 0.445 445 E N -1.116 118.883 120.200 -0.335 0.000 2.106 445 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 445 E C 1.934 178.440 176.600 -0.157 0.000 0.984 445 E CA 1.306 57.547 56.400 -0.264 0.000 0.806 445 E CB -0.470 29.243 29.700 0.022 0.000 0.750 445 E HN 0.814 nan 8.360 nan 0.000 0.458 446 H N 0.663 119.630 119.070 -0.171 0.000 2.321 446 H HA -0.087 4.466 4.556 -0.004 0.000 0.300 446 H C 2.115 177.386 175.328 -0.095 0.000 1.087 446 H CA 1.643 57.614 56.048 -0.127 0.000 1.319 446 H CB 0.037 29.709 29.762 -0.149 0.000 1.379 446 H HN 0.245 nan 8.280 nan 0.000 0.501 447 L N 0.381 121.504 121.223 -0.165 0.000 2.083 447 L HA -0.151 4.187 4.340 -0.002 0.000 0.209 447 L C 2.781 179.552 176.870 -0.166 0.000 1.083 447 L CA 0.762 55.512 54.840 -0.150 0.000 0.752 447 L CB -0.401 41.702 42.059 0.073 0.000 0.899 447 L HN 0.179 nan 8.230 nan 0.000 0.433 448 V N -0.113 119.653 119.914 -0.247 0.000 2.358 448 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 448 V C 2.628 178.626 176.094 -0.160 0.000 1.047 448 V CA 1.588 63.725 62.300 -0.272 0.000 1.035 448 V CB -0.559 30.900 31.823 -0.607 0.000 0.658 448 V HN 0.405 nan 8.190 nan 0.000 0.452 449 R N -0.193 120.223 120.500 -0.139 0.000 2.115 449 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 449 R C 2.423 178.692 176.300 -0.052 0.000 1.111 449 R CA 1.095 57.173 56.100 -0.036 0.000 0.976 449 R CB -0.215 30.093 30.300 0.014 0.000 0.870 449 R HN 0.488 nan 8.270 nan 0.000 0.445 450 K N 0.232 120.533 120.400 -0.166 0.000 2.025 450 K HA -0.073 4.245 4.320 -0.002 0.000 0.207 450 K C 2.141 178.689 176.600 -0.087 0.000 1.049 450 K CA 1.359 57.539 56.287 -0.178 0.000 0.933 450 K CB -0.143 32.180 32.500 -0.295 0.000 0.714 450 K HN 0.118 nan 8.250 nan 0.000 0.438 451 A N 1.574 124.358 122.820 -0.060 0.000 1.933 451 A HA -0.101 4.217 4.320 -0.002 0.000 0.218 451 A C 2.369 179.975 177.584 0.036 0.000 1.175 451 A CA 1.834 53.873 52.037 0.003 0.000 0.628 451 A CB -0.537 18.457 19.000 -0.009 0.000 0.814 451 A HN 0.340 nan 8.150 nan 0.000 0.444 452 A N -0.127 122.701 122.820 0.014 0.000 1.898 452 A HA 0.191 4.510 4.320 -0.002 0.000 0.216 452 A C 2.500 180.123 177.584 0.065 0.000 1.181 452 A CA 1.969 54.053 52.037 0.079 0.000 0.620 452 A CB -0.980 18.075 19.000 0.092 0.000 0.819 452 A HN 1.009 nan 8.150 nan 0.000 0.442 453 A N 0.075 122.850 122.820 -0.076 0.000 1.877 453 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 453 A C 2.108 179.537 177.584 -0.259 0.000 1.186 453 A CA 1.572 53.341 52.037 -0.446 0.000 0.620 453 A CB -0.659 18.107 19.000 -0.390 0.000 0.822 453 A HN 0.488 nan 8.150 nan 0.000 0.443 454 I N -1.770 118.766 120.570 -0.057 0.000 2.208 454 I HA -0.305 3.863 4.170 -0.002 0.000 0.245 454 I C 2.514 178.695 176.117 0.106 0.000 1.097 454 I CA 1.510 62.844 61.300 0.056 0.000 1.363 454 I CB -0.343 37.749 38.000 0.153 0.000 1.051 454 I HN 0.697 nan 8.210 nan 0.000 0.413 455 W N 2.000 123.263 121.300 -0.062 0.000 2.338 455 W HA -0.291 4.364 4.660 -0.007 0.000 0.304 455 W C 2.445 178.919 176.519 -0.075 0.000 1.212 455 W CA 2.075 59.391 57.345 -0.048 0.000 1.264 455 W CB 0.037 29.489 29.460 -0.013 0.000 1.142 455 W HN 0.193 nan 8.180 nan 0.000 0.512 456 E N 0.573 120.790 120.200 0.028 0.000 2.112 456 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 456 E C 2.148 178.687 176.600 -0.102 0.000 0.979 456 E CA 1.472 57.837 56.400 -0.058 0.000 0.814 456 E CB -0.876 28.839 29.700 0.025 0.000 0.762 456 E HN 0.324 nan 8.360 nan 0.000 0.460 457 L N 0.577 121.731 121.223 -0.115 0.000 2.418 457 L HA 0.079 4.418 4.340 -0.002 0.000 0.218 457 L C 2.448 179.309 176.870 -0.016 0.000 1.125 457 L CA 0.745 55.596 54.840 0.018 0.000 0.835 457 L CB -0.347 41.730 42.059 0.030 0.000 0.953 457 L HN 0.244 nan 8.230 nan 0.000 0.454 458 E N 1.186 121.195 120.200 -0.319 0.000 2.049 458 E HA -0.325 4.023 4.350 -0.002 0.000 0.198 458 E C 2.324 178.620 176.600 -0.507 0.000 1.007 458 E CA 1.778 57.677 56.400 -0.835 0.000 0.809 458 E CB 0.031 29.190 29.700 -0.902 0.000 0.749 458 E HN 0.366 nan 8.360 nan 0.000 0.450 459 R N 0.177 120.491 120.500 -0.309 0.000 2.070 459 R HA -0.081 4.257 4.340 -0.002 0.000 0.233 459 R C -0.661 175.598 176.300 -0.068 0.000 1.137 459 R CA 1.863 57.850 56.100 -0.187 0.000 0.945 459 R CB -0.923 29.275 30.300 -0.170 0.000 0.845 459 R HN 0.267 nan 8.270 nan 0.000 0.430 460 P HA -0.161 nan 4.420 nan 0.000 0.216 460 P C 0.975 178.279 177.300 0.007 0.000 1.150 460 P CA 1.352 64.454 63.100 0.003 0.000 0.837 460 P CB -0.173 31.543 31.700 0.025 0.000 0.786 461 F N -0.248 119.698 119.950 -0.007 0.000 2.113 461 F HA -0.066 4.458 4.527 -0.004 0.000 0.297 461 F C 2.584 178.439 175.800 0.092 0.000 1.103 461 F CA 1.199 59.255 58.000 0.094 0.000 1.248 461 F CB -1.228 37.933 39.000 0.269 0.000 0.999 461 F HN -0.260 nan 8.300 nan 0.000 0.475 462 L N -0.489 120.861 121.223 0.210 0.000 2.131 462 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 462 L C 1.966 178.874 176.870 0.063 0.000 1.092 462 L CA 1.086 56.007 54.840 0.135 0.000 0.759 462 L CB -0.637 41.436 42.059 0.024 0.000 0.903 462 L HN 0.081 nan 8.230 nan 0.000 0.435 463 D N -0.247 120.165 120.400 0.019 0.000 2.117 463 D HA -0.208 4.430 4.640 -0.002 0.000 0.198 463 D C 2.042 178.338 176.300 -0.007 0.000 0.982 463 D CA 1.101 55.098 54.000 -0.004 0.000 0.828 463 D CB 0.050 40.835 40.800 -0.025 0.000 0.967 463 D HN 0.365 nan 8.370 nan 0.000 0.464 464 E N 0.216 120.401 120.200 -0.025 0.000 2.072 464 E HA -0.089 4.259 4.350 -0.002 0.000 0.190 464 E C 2.333 178.930 176.600 -0.004 0.000 0.982 464 E CA 0.267 56.641 56.400 -0.042 0.000 0.803 464 E CB -0.006 29.629 29.700 -0.109 0.000 0.755 464 E HN 0.182 nan 8.360 nan 0.000 0.453 465 L N 0.537 121.784 121.223 0.040 0.000 2.042 465 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 465 L C 2.908 179.806 176.870 0.047 0.000 1.076 465 L CA 1.439 56.317 54.840 0.063 0.000 0.749 465 L CB -0.442 41.690 42.059 0.121 0.000 0.893 465 L HN 0.141 nan 8.230 nan 0.000 0.432 466 R N 0.165 120.690 120.500 0.042 0.000 2.083 466 R HA -0.195 4.143 4.340 -0.002 0.000 0.237 466 R C 2.492 178.804 176.300 0.020 0.000 1.137 466 R CA 1.547 57.667 56.100 0.033 0.000 0.951 466 R CB -0.143 30.171 30.300 0.024 0.000 0.851 466 R HN 0.203 nan 8.270 nan 0.000 0.434 467 R N 0.100 120.604 120.500 0.006 0.000 2.096 467 R HA -0.130 4.209 4.340 -0.002 0.000 0.240 467 R C 1.667 177.962 176.300 -0.009 0.000 1.139 467 R CA 2.027 58.125 56.100 -0.003 0.000 0.952 467 R CB -0.256 30.036 30.300 -0.014 0.000 0.854 467 R HN 0.284 nan 8.270 nan 0.000 0.436 468 N N 0.593 119.284 118.700 -0.015 0.000 2.571 468 N HA -0.093 4.645 4.740 -0.002 0.000 0.189 468 N C -0.358 175.141 175.510 -0.017 0.000 1.154 468 N CA 0.594 53.621 53.050 -0.040 0.000 0.907 468 N CB 0.138 38.595 38.487 -0.049 0.000 0.977 468 N HN 0.188 nan 8.380 nan 0.000 0.449 469 E N -0.732 119.482 120.200 0.024 0.000 2.513 469 E HA -0.245 4.103 4.350 -0.002 0.000 0.257 469 E C -0.307 176.393 176.600 0.167 0.000 1.098 469 E CA 0.371 56.823 56.400 0.087 0.000 0.752 469 E CB -1.365 28.356 29.700 0.035 0.000 1.324 469 E HN 0.455 nan 8.360 nan 0.000 0.403 470 Q N -1.055 118.804 119.800 0.098 0.000 2.139 470 Q HA 0.024 4.363 4.340 -0.002 0.000 0.219 470 Q C 0.831 176.875 176.000 0.073 0.000 0.805 470 Q CA 0.348 56.205 55.803 0.090 0.000 1.024 470 Q CB 0.624 29.397 28.738 0.058 0.000 1.163 470 Q HN 0.404 nan 8.270 nan 0.000 0.485 471 D N 0.885 121.328 120.400 0.072 0.000 2.144 471 D HA -0.188 4.451 4.640 -0.002 0.000 0.200 471 D C 1.551 177.881 176.300 0.049 0.000 0.978 471 D CA 0.930 54.971 54.000 0.068 0.000 0.833 471 D CB -0.064 40.773 40.800 0.060 0.000 0.961 471 D HN 0.138 nan 8.370 nan 0.000 0.470 472 R N -0.035 120.485 120.500 0.033 0.000 2.115 472 R HA 0.152 4.491 4.340 -0.002 0.000 0.226 472 R C 2.592 178.889 176.300 -0.005 0.000 1.100 472 R CA 0.045 56.149 56.100 0.007 0.000 0.980 472 R CB -0.251 30.042 30.300 -0.012 0.000 0.875 472 R HN 0.187 nan 8.270 nan 0.000 0.445 473 L N 0.880 122.103 121.223 -0.001 0.000 2.079 473 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 473 L C 2.160 179.034 176.870 0.008 0.000 1.081 473 L CA 1.196 56.032 54.840 -0.006 0.000 0.752 473 L CB -0.127 41.939 42.059 0.011 0.000 0.896 473 L HN 0.232 nan 8.230 nan 0.000 0.433 474 L N -1.172 120.065 121.223 0.023 0.000 2.049 474 L HA -0.109 4.229 4.340 -0.002 0.000 0.203 474 L C 2.205 179.076 176.870 0.000 0.000 1.074 474 L CA 1.533 56.383 54.840 0.017 0.000 0.749 474 L CB -0.318 41.766 42.059 0.042 0.000 0.907 474 L HN -0.080 nan 8.230 nan 0.000 0.439 475 V N -0.407 119.516 119.914 0.014 0.000 2.453 475 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 475 V C 2.199 178.287 176.094 -0.011 0.000 1.048 475 V CA 1.861 64.165 62.300 0.007 0.000 1.049 475 V CB -0.438 31.399 31.823 0.023 0.000 0.672 475 V HN 0.497 nan 8.190 nan 0.000 0.457 476 E N -1.167 119.024 120.200 -0.014 0.000 2.415 476 E HA 0.101 4.449 4.350 -0.002 0.000 0.197 476 E C 1.580 178.162 176.600 -0.030 0.000 1.007 476 E CA 0.223 56.608 56.400 -0.024 0.000 0.890 476 E CB 0.651 30.335 29.700 -0.026 0.000 0.891 476 E HN 0.424 nan 8.360 nan 0.000 0.496 477 L N 0.156 121.363 121.223 -0.027 0.000 2.777 477 L HA 0.100 4.439 4.340 -0.002 0.000 0.172 477 L C 1.817 178.669 176.870 -0.028 0.000 1.179 477 L CA 0.447 55.270 54.840 -0.029 0.000 0.859 477 L CB 0.276 42.320 42.059 -0.026 0.000 1.269 477 L HN -0.205 nan 8.230 nan 0.000 0.511 478 E N 0.091 120.281 120.200 -0.017 0.000 2.077 478 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 478 E C 2.012 178.579 176.600 -0.054 0.000 0.989 478 E CA 1.518 57.905 56.400 -0.021 0.000 0.800 478 E CB -0.213 29.494 29.700 0.012 0.000 0.746 478 E HN 0.599 nan 8.360 nan 0.000 0.452 479 Q N -0.218 119.547 119.800 -0.058 0.000 2.016 479 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 479 Q C -0.543 175.415 176.000 -0.070 0.000 0.978 479 Q CA 1.462 57.219 55.803 -0.077 0.000 0.833 479 Q CB -0.842 27.852 28.738 -0.073 0.000 0.895 479 Q HN 0.215 nan 8.270 nan 0.000 0.427 480 P HA -0.180 nan 4.420 nan 0.000 0.216 480 P C 1.252 178.515 177.300 -0.062 0.000 1.150 480 P CA 0.945 64.012 63.100 -0.056 0.000 0.837 480 P CB -0.015 31.657 31.700 -0.046 0.000 0.786 481 L N -0.614 120.570 121.223 -0.066 0.000 2.083 481 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 481 L C 2.425 179.238 176.870 -0.095 0.000 1.083 481 L CA 1.918 56.709 54.840 -0.081 0.000 0.752 481 L CB -1.523 40.488 42.059 -0.081 0.000 0.899 481 L HN -0.093 nan 8.230 nan 0.000 0.433 482 S N -1.249 114.397 115.700 -0.089 0.000 2.370 482 S HA -0.220 4.249 4.470 -0.002 0.000 0.226 482 S C 2.100 176.657 174.600 -0.071 0.000 1.033 482 S CA 1.796 59.942 58.200 -0.089 0.000 1.011 482 S CB -0.412 62.725 63.200 -0.104 0.000 0.852 482 S HN 0.680 nan 8.310 nan 0.000 0.457 483 S N 1.089 116.747 115.700 -0.070 0.000 2.382 483 S HA 0.028 4.497 4.470 -0.002 0.000 0.228 483 S C 1.747 176.323 174.600 -0.040 0.000 1.027 483 S CA 1.399 59.564 58.200 -0.058 0.000 0.991 483 S CB -0.417 62.745 63.200 -0.063 0.000 0.823 483 S HN 0.537 nan 8.310 nan 0.000 0.469 484 I N 1.401 121.940 120.570 -0.052 0.000 2.252 484 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 484 I C 2.036 178.124 176.117 -0.047 0.000 1.102 484 I CA 1.007 62.278 61.300 -0.048 0.000 1.385 484 I CB -0.347 37.613 38.000 -0.067 0.000 1.064 484 I HN 0.224 nan 8.210 nan 0.000 0.414 485 L N 0.423 121.592 121.223 -0.091 0.000 2.079 485 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 485 L C 2.851 179.790 176.870 0.116 0.000 1.081 485 L CA 1.339 56.120 54.840 -0.099 0.000 0.752 485 L CB -0.817 41.135 42.059 -0.179 0.000 0.896 485 L HN 0.266 nan 8.230 nan 0.000 0.433 486 A N 0.010 122.887 122.820 0.096 0.000 1.902 486 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 486 A C 2.167 179.874 177.584 0.205 0.000 1.181 486 A CA 1.712 53.844 52.037 0.158 0.000 0.623 486 A CB -0.436 18.594 19.000 0.049 0.000 0.818 486 A HN 0.453 nan 8.150 nan 0.000 0.443 487 E N -0.673 119.600 120.200 0.121 0.000 2.051 487 E HA -0.211 4.137 4.350 -0.002 0.000 0.192 487 E C 2.130 178.814 176.600 0.141 0.000 0.991 487 E CA 1.589 58.066 56.400 0.128 0.000 0.799 487 E CB -0.300 29.429 29.700 0.048 0.000 0.748 487 E HN 0.682 nan 8.360 nan 0.000 0.449 488 M N 0.569 120.246 119.600 0.129 0.000 2.065 488 M HA -0.203 4.276 4.480 -0.002 0.000 0.259 488 M C 2.161 178.597 176.300 0.225 0.000 1.069 488 M CA 1.633 57.019 55.300 0.144 0.000 1.110 488 M CB -0.298 32.406 32.600 0.174 0.000 1.328 488 M HN 0.043 nan 8.290 nan 0.000 0.405 489 E N -0.121 120.307 120.200 0.380 0.000 2.058 489 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 489 E C 1.837 178.740 176.600 0.505 0.000 0.997 489 E CA 1.450 58.135 56.400 0.475 0.000 0.801 489 E CB -0.333 29.776 29.700 0.681 0.000 0.746 489 E HN 0.392 nan 8.360 nan 0.000 0.450 490 F N 1.592 121.732 119.950 0.315 0.000 2.102 490 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 490 F C 2.231 178.041 175.800 0.017 0.000 1.105 490 F CA 1.333 59.402 58.000 0.116 0.000 1.239 490 F CB -0.625 38.337 39.000 -0.063 0.000 0.991 490 F HN -0.057 nan 8.300 nan 0.000 0.474 491 A N 0.291 122.974 122.820 -0.229 0.000 1.883 491 A HA 0.216 4.535 4.320 -0.002 0.000 0.217 491 A C 1.731 179.132 177.584 -0.305 0.000 1.186 491 A CA 1.652 53.463 52.037 -0.377 0.000 0.624 491 A CB -1.609 17.182 19.000 -0.348 0.000 0.822 491 A HN 1.193 nan 8.150 nan 0.000 0.444 492 G N -2.971 105.693 108.800 -0.228 0.000 2.828 492 G HA2 0.067 4.026 3.960 -0.002 0.000 0.463 492 G HA3 0.067 4.026 3.960 -0.002 0.000 0.463 492 G C -0.570 174.168 174.900 -0.269 0.000 1.394 492 G CA -0.361 44.445 45.100 -0.490 0.000 0.862 492 G HN 1.248 nan 8.290 nan 0.000 0.540 493 V N 0.571 120.347 119.914 -0.231 0.000 2.577 493 V HA 0.577 4.695 4.120 -0.002 0.000 0.303 493 V C 0.368 176.447 176.094 -0.025 0.000 1.042 493 V CA -0.685 61.591 62.300 -0.040 0.000 0.872 493 V CB 1.710 33.591 31.823 0.096 0.000 0.998 493 V HN 1.057 nan 8.190 nan 0.000 0.423 494 K N 3.604 123.994 120.400 -0.018 0.000 2.401 494 K HA 0.437 4.756 4.320 -0.002 0.000 0.278 494 K C -0.869 175.705 176.600 -0.043 0.000 1.018 494 K CA 0.199 56.461 56.287 -0.042 0.000 0.981 494 K CB 1.001 33.474 32.500 -0.046 0.000 0.933 494 K HN 0.444 nan 8.250 nan 0.000 0.477 495 V N 3.906 123.755 119.914 -0.110 0.000 2.555 495 V HA 0.169 4.288 4.120 -0.002 0.000 0.302 495 V C -0.701 175.302 176.094 -0.152 0.000 1.038 495 V CA -0.852 61.315 62.300 -0.222 0.000 0.887 495 V CB 1.700 33.359 31.823 -0.273 0.000 0.991 495 V HN 0.848 nan 8.190 nan 0.000 0.434 496 D N 3.048 123.352 120.400 -0.160 0.000 2.494 496 D HA 0.084 4.723 4.640 -0.002 0.000 0.217 496 D C 1.498 177.734 176.300 -0.108 0.000 1.153 496 D CA 0.210 54.151 54.000 -0.099 0.000 0.954 496 D CB 1.150 41.909 40.800 -0.069 0.000 1.034 496 D HN 0.737 nan 8.370 nan 0.000 0.518 497 T N 0.778 115.277 114.554 -0.092 0.000 2.929 497 T HA -0.176 4.173 4.350 -0.002 0.000 0.271 497 T C 1.726 176.390 174.700 -0.060 0.000 1.085 497 T CA 0.757 62.810 62.100 -0.079 0.000 1.125 497 T CB 0.107 68.939 68.868 -0.061 0.000 0.874 497 T HN 0.041 nan 8.240 nan 0.000 0.494 498 K N 1.124 121.494 120.400 -0.051 0.000 2.057 498 K HA 0.153 4.472 4.320 -0.002 0.000 0.206 498 K C 2.499 179.072 176.600 -0.044 0.000 1.050 498 K CA 0.952 57.215 56.287 -0.040 0.000 0.935 498 K CB -0.389 32.092 32.500 -0.032 0.000 0.715 498 K HN 0.246 nan 8.250 nan 0.000 0.439 499 R N 0.308 120.776 120.500 -0.053 0.000 2.092 499 R HA -0.010 4.329 4.340 -0.002 0.000 0.231 499 R C 1.968 178.229 176.300 -0.065 0.000 1.119 499 R CA 1.051 57.116 56.100 -0.057 0.000 0.970 499 R CB -0.847 29.417 30.300 -0.060 0.000 0.864 499 R HN 0.200 nan 8.270 nan 0.000 0.440 500 L N 0.976 122.153 121.223 -0.076 0.000 2.027 500 L HA -0.052 4.286 4.340 -0.002 0.000 0.206 500 L C 1.680 178.521 176.870 -0.048 0.000 1.074 500 L CA 1.949 56.746 54.840 -0.070 0.000 0.745 500 L CB -0.594 41.409 42.059 -0.092 0.000 0.898 500 L HN 0.267 nan 8.230 nan 0.000 0.433 501 E N -1.126 119.047 120.200 -0.045 0.000 2.153 501 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 501 E C 2.107 178.687 176.600 -0.033 0.000 0.988 501 E CA 1.228 57.607 56.400 -0.035 0.000 0.811 501 E CB -0.106 29.575 29.700 -0.032 0.000 0.746 501 E HN 0.616 nan 8.360 nan 0.000 0.466 502 Q N 0.268 120.047 119.800 -0.037 0.000 2.079 502 Q HA -0.159 4.179 4.340 -0.002 0.000 0.200 502 Q C 2.119 178.097 176.000 -0.038 0.000 0.974 502 Q CA 1.163 56.945 55.803 -0.035 0.000 0.840 502 Q CB 0.037 28.752 28.738 -0.038 0.000 0.898 502 Q HN 0.302 nan 8.270 nan 0.000 0.430 503 M N -0.406 119.167 119.600 -0.044 0.000 2.159 503 M HA -0.104 4.374 4.480 -0.002 0.000 0.263 503 M C 2.113 178.392 176.300 -0.034 0.000 1.063 503 M CA 1.505 56.777 55.300 -0.046 0.000 1.110 503 M CB -0.366 32.202 32.600 -0.053 0.000 1.374 503 M HN 0.416 nan 8.290 nan 0.000 0.411 504 G N -0.016 108.767 108.800 -0.029 0.000 2.408 504 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 504 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 504 G C 1.627 176.511 174.900 -0.026 0.000 1.150 504 G CA 0.621 45.706 45.100 -0.025 0.000 0.776 504 G HN 0.357 nan 8.290 nan 0.000 0.542 505 K N 0.463 120.848 120.400 -0.025 0.000 2.002 505 K HA -0.105 4.213 4.320 -0.002 0.000 0.209 505 K C 2.517 179.104 176.600 -0.022 0.000 1.048 505 K CA 1.500 57.774 56.287 -0.022 0.000 0.930 505 K CB -0.161 32.327 32.500 -0.021 0.000 0.714 505 K HN 0.432 nan 8.250 nan 0.000 0.438 506 E N 0.675 120.860 120.200 -0.025 0.000 2.110 506 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 506 E C 2.048 178.633 176.600 -0.025 0.000 0.988 506 E CA 0.846 57.232 56.400 -0.024 0.000 0.804 506 E CB -0.159 29.524 29.700 -0.028 0.000 0.745 506 E HN 0.148 nan 8.360 nan 0.000 0.458 507 L N 1.325 122.529 121.223 -0.031 0.000 2.046 507 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 507 L C 2.302 179.146 176.870 -0.045 0.000 1.077 507 L CA 1.966 56.781 54.840 -0.041 0.000 0.747 507 L CB -0.702 41.332 42.059 -0.043 0.000 0.896 507 L HN 0.053 nan 8.230 nan 0.000 0.432 508 A N -1.241 121.558 122.820 -0.035 0.000 1.933 508 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 508 A C 2.304 179.878 177.584 -0.018 0.000 1.175 508 A CA 1.580 53.599 52.037 -0.029 0.000 0.628 508 A CB -0.597 18.390 19.000 -0.021 0.000 0.814 508 A HN 0.535 nan 8.150 nan 0.000 0.444 509 E N -0.302 119.890 120.200 -0.015 0.000 2.072 509 E HA -0.222 4.126 4.350 -0.002 0.000 0.191 509 E C 2.161 178.758 176.600 -0.004 0.000 0.985 509 E CA 1.389 57.785 56.400 -0.007 0.000 0.801 509 E CB -0.205 29.491 29.700 -0.007 0.000 0.750 509 E HN 0.787 nan 8.360 nan 0.000 0.452 510 Q N 0.178 119.971 119.800 -0.010 0.000 2.084 510 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 510 Q C 2.554 178.551 176.000 -0.005 0.000 0.978 510 Q CA 0.993 56.794 55.803 -0.004 0.000 0.844 510 Q CB -0.007 28.723 28.738 -0.013 0.000 0.898 510 Q HN 0.276 nan 8.270 nan 0.000 0.426 511 L N -0.376 120.831 121.223 -0.026 0.000 2.083 511 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 511 L C 2.365 179.269 176.870 0.055 0.000 1.083 511 L CA 1.124 55.963 54.840 -0.002 0.000 0.752 511 L CB -0.654 41.370 42.059 -0.059 0.000 0.899 511 L HN 0.396 nan 8.230 nan 0.000 0.433 512 G N -1.006 107.806 108.800 0.021 0.000 2.442 512 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.219 512 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.219 512 G C 1.536 176.426 174.900 -0.017 0.000 1.141 512 G CA 1.368 46.473 45.100 0.009 0.000 0.763 512 G HN 0.323 nan 8.290 nan 0.000 0.554 513 T N 0.790 115.342 114.554 -0.003 0.000 2.701 513 T HA -0.088 4.261 4.350 -0.002 0.000 0.263 513 T C 2.520 177.208 174.700 -0.022 0.000 1.040 513 T CA 1.185 63.281 62.100 -0.006 0.000 1.147 513 T CB -0.358 68.519 68.868 0.014 0.000 0.865 513 T HN 0.051 nan 8.240 nan 0.000 0.426 514 V N 1.752 121.673 119.914 0.013 0.000 2.490 514 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 514 V C 2.580 178.591 176.094 -0.138 0.000 1.061 514 V CA 1.739 64.050 62.300 0.019 0.000 1.064 514 V CB -0.597 31.306 31.823 0.133 0.000 0.670 514 V HN 0.570 nan 8.190 nan 0.000 0.461 515 E N -0.217 119.849 120.200 -0.223 0.000 2.047 515 E HA -0.277 4.071 4.350 -0.002 0.000 0.191 515 E C 2.271 178.388 176.600 -0.804 0.000 0.987 515 E CA 1.242 57.256 56.400 -0.644 0.000 0.799 515 E CB -0.028 29.373 29.700 -0.498 0.000 0.752 515 E HN 0.468 nan 8.360 nan 0.000 0.449 516 Q N 0.830 120.406 119.800 -0.372 0.000 2.084 516 Q HA -0.152 4.186 4.340 -0.002 0.000 0.202 516 Q C 2.092 178.033 176.000 -0.099 0.000 0.978 516 Q CA 1.507 57.215 55.803 -0.158 0.000 0.844 516 Q CB -0.345 28.379 28.738 -0.024 0.000 0.898 516 Q HN 0.060 nan 8.270 nan 0.000 0.426 517 R N 0.261 120.697 120.500 -0.105 0.000 2.080 517 R HA -0.054 4.284 4.340 -0.002 0.000 0.236 517 R C 2.116 178.396 176.300 -0.034 0.000 1.137 517 R CA 1.607 57.683 56.100 -0.040 0.000 0.943 517 R CB -0.923 29.363 30.300 -0.023 0.000 0.846 517 R HN 0.399 nan 8.270 nan 0.000 0.431 518 I N -0.214 120.273 120.570 -0.139 0.000 2.163 518 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 518 I C 1.811 177.995 176.117 0.111 0.000 1.085 518 I CA 1.328 62.582 61.300 -0.076 0.000 1.347 518 I CB -0.388 37.450 38.000 -0.270 0.000 1.044 518 I HN 0.160 nan 8.210 nan 0.000 0.408 519 Y N 0.586 120.888 120.300 0.004 0.000 2.224 519 Y HA -0.257 4.291 4.550 -0.002 0.000 0.289 519 Y C 2.584 178.521 175.900 0.063 0.000 1.146 519 Y CA 1.248 59.383 58.100 0.058 0.000 1.182 519 Y CB -0.939 37.515 38.460 -0.010 0.000 0.983 519 Y HN 0.209 nan 8.280 nan 0.000 0.524 520 E N 0.464 120.780 120.200 0.194 0.000 2.047 520 E HA -0.119 4.229 4.350 -0.002 0.000 0.191 520 E C 2.114 178.783 176.600 0.114 0.000 0.987 520 E CA 1.083 57.558 56.400 0.125 0.000 0.799 520 E CB -0.559 29.190 29.700 0.082 0.000 0.752 520 E HN 0.449 nan 8.360 nan 0.000 0.449 521 L N -0.393 120.903 121.223 0.122 0.000 2.201 521 L HA -0.044 4.294 4.340 -0.002 0.000 0.212 521 L C 2.218 179.153 176.870 0.108 0.000 1.105 521 L CA 1.008 55.935 54.840 0.145 0.000 0.775 521 L CB -0.317 41.847 42.059 0.175 0.000 0.913 521 L HN 0.148 nan 8.230 nan 0.000 0.440 522 A N -0.822 122.063 122.820 0.108 0.000 2.132 522 A HA 0.283 4.602 4.320 -0.002 0.000 0.213 522 A C 1.894 179.490 177.584 0.020 0.000 1.154 522 A CA 0.812 52.867 52.037 0.030 0.000 0.753 522 A CB -0.194 18.883 19.000 0.129 0.000 0.826 522 A HN 0.464 nan 8.150 nan 0.000 0.469 523 G N -1.217 107.625 108.800 0.070 0.000 2.179 523 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.260 523 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.260 523 G C -0.015 174.905 174.900 0.034 0.000 0.977 523 G CA 0.887 46.013 45.100 0.042 0.000 0.641 523 G HN 1.482 nan 8.290 nan 0.000 0.533 524 Q N -1.407 118.431 119.800 0.065 0.000 2.647 524 Q HA 0.684 5.023 4.340 -0.002 0.000 0.283 524 Q C -1.024 174.999 176.000 0.038 0.000 0.943 524 Q CA -1.044 54.773 55.803 0.024 0.000 0.813 524 Q CB 0.911 29.643 28.738 -0.010 0.000 1.477 524 Q HN 0.250 nan 8.270 nan 0.000 0.393 525 E N 0.801 120.877 120.200 -0.207 0.000 2.343 525 E HA 0.613 4.962 4.350 -0.002 0.000 0.269 525 E C -0.903 175.606 176.600 -0.152 0.000 1.047 525 E CA -0.328 55.656 56.400 -0.695 0.000 0.874 525 E CB 0.715 29.980 29.700 -0.725 0.000 1.033 525 E HN 0.481 nan 8.360 nan 0.000 0.409 526 F N -0.571 119.145 119.950 -0.390 0.000 2.807 526 F HA 0.304 4.830 4.527 -0.002 0.000 0.316 526 F C -1.092 174.719 175.800 0.019 0.000 1.162 526 F CA -1.509 56.426 58.000 -0.109 0.000 0.910 526 F CB 0.599 39.574 39.000 -0.042 0.000 1.314 526 F HN 0.135 nan 8.300 nan 0.000 0.454 527 N N 1.931 120.683 118.700 0.087 0.000 2.399 527 N HA 0.247 4.985 4.740 -0.002 0.000 0.259 527 N C 0.674 176.170 175.510 -0.023 0.000 1.160 527 N CA -0.076 52.975 53.050 0.002 0.000 0.946 527 N CB 0.346 38.879 38.487 0.076 0.000 1.156 527 N HN 0.783 nan 8.380 nan 0.000 0.489 528 I N 2.057 122.449 120.570 -0.297 0.000 2.454 528 I HA -0.201 3.967 4.170 -0.002 0.000 0.254 528 I C 1.135 177.288 176.117 0.061 0.000 1.156 528 I CA 0.681 61.829 61.300 -0.253 0.000 1.433 528 I CB -0.067 37.599 38.000 -0.557 0.000 1.082 528 I HN 0.464 nan 8.210 nan 0.000 0.432 529 N N 0.168 118.922 118.700 0.089 0.000 2.336 529 N HA 0.002 4.741 4.740 -0.002 0.000 0.189 529 N C 0.591 176.169 175.510 0.113 0.000 1.113 529 N CA 0.230 53.354 53.050 0.123 0.000 0.858 529 N CB 0.347 38.903 38.487 0.115 0.000 0.970 529 N HN 0.112 nan 8.380 nan 0.000 0.471 530 S N 1.753 117.531 115.700 0.129 0.000 2.404 530 S HA 0.327 4.796 4.470 -0.002 0.000 0.309 530 S C -1.741 172.950 174.600 0.152 0.000 1.076 530 S CA -1.538 56.739 58.200 0.128 0.000 1.095 530 S CB 1.407 64.686 63.200 0.133 0.000 0.972 530 S HN -0.119 nan 8.310 nan 0.000 0.484 531 P HA -0.092 nan 4.420 nan 0.000 0.219 531 P C 1.206 178.601 177.300 0.158 0.000 1.146 531 P CA 0.887 64.074 63.100 0.145 0.000 0.808 531 P CB 0.201 31.972 31.700 0.119 0.000 0.779 532 K N -0.104 120.376 120.400 0.133 0.000 2.031 532 K HA -0.133 4.185 4.320 -0.002 0.000 0.205 532 K C 2.192 178.874 176.600 0.138 0.000 1.049 532 K CA 1.248 57.612 56.287 0.129 0.000 0.939 532 K CB -0.198 32.356 32.500 0.089 0.000 0.717 532 K HN 0.074 nan 8.250 nan 0.000 0.438 533 Q N 0.384 120.266 119.800 0.138 0.000 2.119 533 Q HA -0.161 4.177 4.340 -0.002 0.000 0.201 533 Q C 2.086 178.127 176.000 0.068 0.000 0.972 533 Q CA 1.056 56.935 55.803 0.128 0.000 0.847 533 Q CB -0.023 28.848 28.738 0.222 0.000 0.903 533 Q HN 0.212 nan 8.270 nan 0.000 0.433 534 L N 0.139 121.463 121.223 0.168 0.000 2.027 534 L HA -0.022 4.317 4.340 -0.002 0.000 0.206 534 L C 2.088 178.945 176.870 -0.022 0.000 1.074 534 L CA 2.265 57.176 54.840 0.119 0.000 0.745 534 L CB -1.063 41.132 42.059 0.225 0.000 0.898 534 L HN 0.148 nan 8.230 nan 0.000 0.433 535 G N -0.961 107.920 108.800 0.134 0.000 2.442 535 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.219 535 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.219 535 G C 1.537 176.488 174.900 0.085 0.000 1.141 535 G CA 1.144 46.410 45.100 0.277 0.000 0.763 535 G HN 0.348 nan 8.290 nan 0.000 0.554 536 V N 1.372 121.333 119.914 0.078 0.000 2.343 536 V HA -0.133 3.986 4.120 -0.002 0.000 0.247 536 V C 2.797 178.768 176.094 -0.205 0.000 1.051 536 V CA 1.101 63.401 62.300 -0.001 0.000 1.036 536 V CB -0.299 31.533 31.823 0.016 0.000 0.654 536 V HN 0.284 nan 8.190 nan 0.000 0.451 537 I N -0.380 119.981 120.570 -0.348 0.000 2.142 537 I HA -0.221 3.947 4.170 -0.002 0.000 0.240 537 I C 2.381 178.212 176.117 -0.478 0.000 1.078 537 I CA 1.876 62.879 61.300 -0.494 0.000 1.343 537 I CB -0.947 36.535 38.000 -0.863 0.000 1.046 537 I HN 0.274 nan 8.210 nan 0.000 0.405 538 L N -0.443 120.428 121.223 -0.587 0.000 2.005 538 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 538 L C 2.290 178.626 176.870 -0.891 0.000 1.072 538 L CA 1.601 55.930 54.840 -0.851 0.000 0.744 538 L CB -0.631 40.649 42.059 -1.298 0.000 0.895 538 L HN 0.118 nan 8.230 nan 0.000 0.433 539 F N -0.923 118.768 119.950 -0.432 0.000 2.765 539 F HA 0.092 4.618 4.527 -0.002 0.000 0.302 539 F C 1.938 177.494 175.800 -0.406 0.000 1.111 539 F CA 0.106 57.784 58.000 -0.537 0.000 1.359 539 F CB -0.080 38.305 39.000 -1.024 0.000 1.097 539 F HN 0.080 nan 8.300 nan 0.000 0.577 540 E N -0.429 119.654 120.200 -0.194 0.000 2.905 540 E HA 0.011 4.360 4.350 -0.002 0.000 0.197 540 E C 1.622 178.159 176.600 -0.106 0.000 1.016 540 E CA 0.045 56.390 56.400 -0.092 0.000 1.307 540 E CB 0.009 29.696 29.700 -0.022 0.000 1.255 540 E HN -0.027 nan 8.360 nan 0.000 0.527 541 K N 1.868 122.176 120.400 -0.153 0.000 2.025 541 K HA -0.014 4.305 4.320 -0.002 0.000 0.207 541 K C 1.771 178.285 176.600 -0.144 0.000 1.049 541 K CA 1.349 57.550 56.287 -0.145 0.000 0.933 541 K CB -0.195 32.191 32.500 -0.189 0.000 0.714 541 K HN 0.040 nan 8.250 nan 0.000 0.438 542 L N 0.573 121.670 121.223 -0.211 0.000 2.591 542 L HA 0.121 4.459 4.340 -0.002 0.000 0.228 542 L C 0.125 176.918 176.870 -0.128 0.000 1.133 542 L CA -0.029 54.694 54.840 -0.196 0.000 0.880 542 L CB -0.136 41.703 42.059 -0.366 0.000 1.033 542 L HN 0.299 nan 8.230 nan 0.000 0.450 543 Q N 0.869 120.594 119.800 -0.126 0.000 2.434 543 Q HA -0.197 4.142 4.340 -0.002 0.000 0.299 543 Q C -0.106 175.865 176.000 -0.050 0.000 1.286 543 Q CA 0.873 56.636 55.803 -0.068 0.000 0.872 543 Q CB -1.893 26.829 28.738 -0.027 0.000 1.193 543 Q HN 0.503 nan 8.270 nan 0.000 0.466 544 L N 1.205 122.366 121.223 -0.103 0.000 2.464 544 L HA 0.288 4.627 4.340 -0.002 0.000 0.264 544 L C -1.327 175.556 176.870 0.022 0.000 1.199 544 L CA -1.566 53.225 54.840 -0.081 0.000 0.818 544 L CB -0.149 41.790 42.059 -0.200 0.000 1.102 544 L HN -0.036 nan 8.230 nan 0.000 0.473 545 P HA 0.086 nan 4.420 nan 0.000 0.275 545 P C -0.719 176.544 177.300 -0.062 0.000 1.227 545 P CA -0.283 62.748 63.100 -0.113 0.000 0.781 545 P CB 1.185 32.722 31.700 -0.272 0.000 0.906 546 V N 5.150 124.977 119.914 -0.145 0.000 2.405 546 V HA -0.038 4.080 4.120 -0.002 0.000 0.264 546 V C 1.822 177.803 176.094 -0.188 0.000 1.048 546 V CA -0.052 62.045 62.300 -0.339 0.000 0.966 546 V CB 0.381 32.031 31.823 -0.287 0.000 1.015 546 V HN 0.456 nan 8.190 nan 0.000 0.477 547 L N 4.006 125.131 121.223 -0.164 0.000 2.056 547 L HA 0.113 4.452 4.340 -0.002 0.000 0.207 547 L C 1.121 177.955 176.870 -0.061 0.000 1.078 547 L CA 1.539 56.332 54.840 -0.077 0.000 0.749 547 L CB -0.647 41.397 42.059 -0.024 0.000 0.901 547 L HN 0.602 nan 8.230 nan 0.000 0.433 548 K N -0.341 120.010 120.400 -0.081 0.000 2.581 548 K HA 0.256 4.575 4.320 -0.002 0.000 0.249 548 K C -0.814 175.741 176.600 -0.075 0.000 0.966 548 K CA -0.508 55.745 56.287 -0.057 0.000 0.811 548 K CB 1.179 33.660 32.500 -0.032 0.000 1.223 548 K HN -0.105 nan 8.250 nan 0.000 0.438 549 K N 2.088 122.450 120.400 -0.064 0.000 2.448 549 K HA 0.088 4.407 4.320 -0.002 0.000 0.278 549 K C -0.025 176.538 176.600 -0.061 0.000 1.009 549 K CA -0.164 56.083 56.287 -0.067 0.000 0.995 549 K CB 0.429 32.897 32.500 -0.053 0.000 0.917 549 K HN 0.609 nan 8.250 nan 0.000 0.481 550 T N -0.837 113.671 114.554 -0.076 0.000 2.855 550 T HA 0.239 4.588 4.350 -0.002 0.000 0.281 550 T C 0.907 175.557 174.700 -0.083 0.000 1.007 550 T CA -1.147 60.912 62.100 -0.067 0.000 1.009 550 T CB 1.651 70.483 68.868 -0.060 0.000 0.983 550 T HN 0.447 nan 8.240 nan 0.000 0.455 551 K N 1.395 121.757 120.400 -0.062 0.000 2.034 551 K HA -0.063 4.255 4.320 -0.002 0.000 0.214 551 K C 0.675 177.223 176.600 -0.087 0.000 1.051 551 K CA 1.447 57.696 56.287 -0.063 0.000 0.931 551 K CB -0.519 31.956 32.500 -0.043 0.000 0.715 551 K HN 0.694 nan 8.250 nan 0.000 0.446 552 T N -0.234 114.267 114.554 -0.090 0.000 2.855 552 T HA 0.451 4.800 4.350 -0.002 0.000 0.281 552 T C 0.451 175.051 174.700 -0.167 0.000 1.007 552 T CA -0.131 61.901 62.100 -0.113 0.000 1.009 552 T CB 1.878 70.704 68.868 -0.070 0.000 0.983 552 T HN 0.498 nan 8.240 nan 0.000 0.455 553 G N 1.831 110.475 108.800 -0.260 0.000 2.602 553 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.317 553 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.317 553 G C -1.018 173.540 174.900 -0.569 0.000 1.327 553 G CA 0.485 45.333 45.100 -0.420 0.000 0.971 553 G HN 0.735 nan 8.290 nan 0.000 0.540 554 Y N -0.471 119.818 120.300 -0.019 0.000 2.536 554 Y HA 0.659 5.207 4.550 -0.002 0.000 0.347 554 Y C 0.608 176.493 175.900 -0.025 0.000 1.000 554 Y CA -0.229 57.809 58.100 -0.104 0.000 1.051 554 Y CB 2.086 40.469 38.460 -0.129 0.000 1.259 554 Y HN 0.723 nan 8.280 nan 0.000 0.468 555 S N 0.426 116.176 115.700 0.084 0.000 2.562 555 S HA 0.447 4.915 4.470 -0.002 0.000 0.275 555 S C 0.217 174.941 174.600 0.207 0.000 1.281 555 S CA -0.072 58.191 58.200 0.105 0.000 1.045 555 S CB 0.221 63.448 63.200 0.045 0.000 0.962 555 S HN 0.807 nan 8.310 nan 0.000 0.503 556 T N 0.483 115.160 114.554 0.206 0.000 3.487 556 T HA 0.331 4.680 4.350 -0.002 0.000 0.287 556 T C 0.325 175.120 174.700 0.157 0.000 1.004 556 T CA -0.319 61.919 62.100 0.229 0.000 0.977 556 T CB -0.657 68.346 68.868 0.226 0.000 1.180 556 T HN 0.646 nan 8.240 nan 0.000 0.490 557 S N 0.644 116.422 115.700 0.130 0.000 2.589 557 S HA 0.611 5.079 4.470 -0.002 0.000 0.265 557 S C 1.903 176.566 174.600 0.105 0.000 1.342 557 S CA -0.234 58.029 58.200 0.104 0.000 1.005 557 S CB 0.845 64.096 63.200 0.085 0.000 0.909 557 S HN 0.546 nan 8.310 nan 0.000 0.555 558 A N 0.685 123.560 122.820 0.092 0.000 1.940 558 A HA -0.134 4.184 4.320 -0.002 0.000 0.219 558 A C 1.952 179.588 177.584 0.088 0.000 1.176 558 A CA 1.694 53.784 52.037 0.089 0.000 0.631 558 A CB -1.079 17.968 19.000 0.078 0.000 0.814 558 A HN 0.972 nan 8.150 nan 0.000 0.446 559 D N -0.393 120.056 120.400 0.083 0.000 2.097 559 D HA -0.109 4.530 4.640 -0.002 0.000 0.195 559 D C 2.048 178.401 176.300 0.089 0.000 0.989 559 D CA 1.631 55.678 54.000 0.080 0.000 0.827 559 D CB 0.069 40.912 40.800 0.071 0.000 0.966 559 D HN 0.217 nan 8.370 nan 0.000 0.456 560 V N 1.516 121.489 119.914 0.097 0.000 2.307 560 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 560 V C 2.706 178.884 176.094 0.140 0.000 1.045 560 V CA 0.953 63.321 62.300 0.114 0.000 1.024 560 V CB -0.380 31.518 31.823 0.125 0.000 0.651 560 V HN 0.261 nan 8.190 nan 0.000 0.449 561 L N -0.440 120.866 121.223 0.139 0.000 2.079 561 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 561 L C 2.744 179.686 176.870 0.120 0.000 1.081 561 L CA 1.406 56.324 54.840 0.131 0.000 0.752 561 L CB -0.699 41.429 42.059 0.116 0.000 0.896 561 L HN 0.373 nan 8.230 nan 0.000 0.433 562 E N 0.586 120.850 120.200 0.107 0.000 2.110 562 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 562 E C 2.127 178.793 176.600 0.110 0.000 0.988 562 E CA 1.154 57.611 56.400 0.095 0.000 0.804 562 E CB -0.013 29.735 29.700 0.079 0.000 0.745 562 E HN 0.473 nan 8.360 nan 0.000 0.458 563 K N 0.188 120.663 120.400 0.125 0.000 2.217 563 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 563 K C 2.145 178.886 176.600 0.235 0.000 1.051 563 K CA 0.314 56.692 56.287 0.153 0.000 0.952 563 K CB 0.103 32.683 32.500 0.132 0.000 0.736 563 K HN 0.087 nan 8.250 nan 0.000 0.453 564 L N 0.330 121.687 121.223 0.223 0.000 2.418 564 L HA -0.011 4.327 4.340 -0.002 0.000 0.218 564 L C 2.293 179.358 176.870 0.325 0.000 1.125 564 L CA 0.234 55.248 54.840 0.289 0.000 0.835 564 L CB -0.405 41.761 42.059 0.177 0.000 0.953 564 L HN 0.164 nan 8.230 nan 0.000 0.454 565 A N 1.599 124.539 122.820 0.201 0.000 1.896 565 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 565 A C -0.294 177.356 177.584 0.111 0.000 1.206 565 A CA 2.097 54.216 52.037 0.137 0.000 0.647 565 A CB -1.995 17.059 19.000 0.089 0.000 0.828 565 A HN 0.332 nan 8.150 nan 0.000 0.455 566 P HA -0.089 nan 4.420 nan 0.000 0.228 566 P C 0.469 177.667 177.300 -0.171 0.000 1.151 566 P CA 0.913 63.953 63.100 -0.099 0.000 0.770 566 P CB -0.180 31.393 31.700 -0.212 0.000 0.786 567 Y N -2.335 117.994 120.300 0.049 0.000 2.490 567 Y HA 0.158 4.707 4.550 -0.002 0.000 0.285 567 Y C 1.064 177.021 175.900 0.095 0.000 1.117 567 Y CA 0.629 58.765 58.100 0.061 0.000 1.262 567 Y CB 0.024 38.527 38.460 0.071 0.000 1.043 567 Y HN 0.030 nan 8.280 nan 0.000 0.553 568 H N -1.138 118.001 119.070 0.115 0.000 3.112 568 H HA 0.133 4.688 4.556 -0.002 0.000 0.347 568 H C 0.399 175.744 175.328 0.029 0.000 1.188 568 H CA -0.487 55.591 56.048 0.051 0.000 1.240 568 H CB 1.160 30.939 29.762 0.028 0.000 1.920 568 H HN 0.138 nan 8.280 nan 0.000 0.535 569 E N 4.511 124.713 120.200 0.003 0.000 2.418 569 E HA -0.111 4.238 4.350 -0.002 0.000 0.197 569 E C 1.151 177.857 176.600 0.176 0.000 1.026 569 E CA 1.062 57.502 56.400 0.066 0.000 0.862 569 E CB 0.242 29.926 29.700 -0.026 0.000 0.799 569 E HN 0.672 nan 8.360 nan 0.000 0.518 570 I N 0.661 121.464 120.570 0.388 0.000 2.394 570 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 570 I C 1.871 178.052 176.117 0.107 0.000 1.136 570 I CA 0.605 62.021 61.300 0.193 0.000 1.425 570 I CB 0.153 38.188 38.000 0.059 0.000 1.079 570 I HN 0.082 nan 8.210 nan 0.000 0.425 571 V N 1.200 121.182 119.914 0.112 0.000 2.252 571 V HA -0.316 3.802 4.120 -0.002 0.000 0.249 571 V C 2.535 178.683 176.094 0.090 0.000 1.056 571 V CA 2.353 64.702 62.300 0.082 0.000 1.022 571 V CB -0.897 30.984 31.823 0.096 0.000 0.641 571 V HN 0.498 nan 8.190 nan 0.000 0.445 572 E N 0.998 121.250 120.200 0.086 0.000 2.110 572 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 572 E C 1.799 178.462 176.600 0.104 0.000 0.988 572 E CA 1.939 58.385 56.400 0.077 0.000 0.804 572 E CB -0.606 29.119 29.700 0.041 0.000 0.745 572 E HN 0.717 nan 8.360 nan 0.000 0.458 573 N N -0.381 118.378 118.700 0.098 0.000 2.104 573 N HA -0.104 4.635 4.740 -0.002 0.000 0.190 573 N C 1.789 177.386 175.510 0.146 0.000 1.024 573 N CA 1.777 54.898 53.050 0.119 0.000 0.853 573 N CB -0.170 38.359 38.487 0.069 0.000 1.008 573 N HN 0.205 nan 8.380 nan 0.000 0.424 574 I N 0.403 121.039 120.570 0.109 0.000 2.226 574 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 574 I C 1.866 178.091 176.117 0.181 0.000 1.100 574 I CA 0.939 62.313 61.300 0.125 0.000 1.374 574 I CB -0.200 37.858 38.000 0.096 0.000 1.057 574 I HN 0.152 nan 8.210 nan 0.000 0.413 575 L N -0.384 120.931 121.223 0.153 0.000 2.083 575 L HA -0.275 4.064 4.340 -0.002 0.000 0.209 575 L C 2.706 179.679 176.870 0.172 0.000 1.083 575 L CA 1.456 56.383 54.840 0.144 0.000 0.752 575 L CB -0.792 41.339 42.059 0.119 0.000 0.899 575 L HN 0.397 nan 8.230 nan 0.000 0.433 576 H N -1.182 117.935 119.070 0.079 0.000 2.326 576 H HA -0.266 4.289 4.556 -0.002 0.000 0.301 576 H C 2.304 177.672 175.328 0.067 0.000 1.081 576 H CA 2.023 58.107 56.048 0.059 0.000 1.334 576 H CB 0.041 29.835 29.762 0.052 0.000 1.385 576 H HN 0.314 nan 8.280 nan 0.000 0.504 577 Y N 1.633 121.900 120.300 -0.054 0.000 2.165 577 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 577 Y C 2.713 178.553 175.900 -0.101 0.000 1.155 577 Y CA 1.838 59.861 58.100 -0.127 0.000 1.164 577 Y CB -0.281 38.124 38.460 -0.091 0.000 0.978 577 Y HN 0.039 nan 8.280 nan 0.000 0.513 578 R N -0.087 120.406 120.500 -0.012 0.000 2.092 578 R HA -0.163 4.176 4.340 -0.002 0.000 0.231 578 R C 2.482 178.711 176.300 -0.120 0.000 1.119 578 R CA 1.836 57.895 56.100 -0.069 0.000 0.970 578 R CB -0.293 30.046 30.300 0.064 0.000 0.864 578 R HN 0.478 nan 8.270 nan 0.000 0.440 579 Q N -0.416 119.334 119.800 -0.082 0.000 2.020 579 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 579 Q C 1.739 177.660 176.000 -0.132 0.000 0.982 579 Q CA 1.205 56.969 55.803 -0.065 0.000 0.838 579 Q CB -0.017 28.716 28.738 -0.009 0.000 0.899 579 Q HN 0.144 nan 8.270 nan 0.000 0.423 580 L N -0.201 120.873 121.223 -0.248 0.000 2.079 580 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 580 L C 2.218 178.940 176.870 -0.248 0.000 1.081 580 L CA 2.095 56.776 54.840 -0.265 0.000 0.752 580 L CB -1.324 40.508 42.059 -0.377 0.000 0.896 580 L HN 0.310 nan 8.230 nan 0.000 0.433 581 G N -1.330 107.260 108.800 -0.350 0.000 2.408 581 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.217 581 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.217 581 G C 1.817 176.613 174.900 -0.174 0.000 1.150 581 G CA 0.528 45.432 45.100 -0.328 0.000 0.776 581 G HN 0.326 nan 8.290 nan 0.000 0.542 582 K N -0.617 119.708 120.400 -0.125 0.000 2.155 582 K HA 0.087 4.406 4.320 -0.002 0.000 0.203 582 K C 2.321 178.903 176.600 -0.029 0.000 1.052 582 K CA 0.594 56.843 56.287 -0.063 0.000 0.948 582 K CB -0.181 32.304 32.500 -0.025 0.000 0.728 582 K HN 0.270 nan 8.250 nan 0.000 0.448 583 L N 1.604 122.825 121.223 -0.004 0.000 2.027 583 L HA -0.204 4.135 4.340 -0.002 0.000 0.206 583 L C 2.473 179.371 176.870 0.047 0.000 1.074 583 L CA 1.712 56.604 54.840 0.086 0.000 0.745 583 L CB -0.452 41.639 42.059 0.054 0.000 0.898 583 L HN 0.184 nan 8.230 nan 0.000 0.433 584 Q N -1.195 118.587 119.800 -0.029 0.000 2.050 584 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 584 Q C 2.358 178.326 176.000 -0.052 0.000 0.980 584 Q CA 2.169 57.947 55.803 -0.041 0.000 0.840 584 Q CB -0.256 28.435 28.738 -0.079 0.000 0.898 584 Q HN 0.618 nan 8.270 nan 0.000 0.424 585 S N -0.956 114.698 115.700 -0.076 0.000 2.356 585 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 585 S C 2.031 176.552 174.600 -0.132 0.000 1.032 585 S CA 1.962 60.109 58.200 -0.088 0.000 1.005 585 S CB -0.488 62.661 63.200 -0.085 0.000 0.867 585 S HN 0.671 nan 8.310 nan 0.000 0.449 586 T N -1.538 112.891 114.554 -0.209 0.000 3.010 586 T HA 0.131 4.479 4.350 -0.002 0.000 0.252 586 T C 1.111 175.473 174.700 -0.563 0.000 1.047 586 T CA 0.423 62.266 62.100 -0.428 0.000 1.140 586 T CB -0.329 68.168 68.868 -0.617 0.000 0.885 586 T HN 0.504 nan 8.240 nan 0.000 0.464 587 Y N 0.189 120.500 120.300 0.019 0.000 2.458 587 Y HA 0.490 5.039 4.550 -0.002 0.000 0.256 587 Y C 1.553 177.466 175.900 0.022 0.000 1.159 587 Y CA -0.740 57.386 58.100 0.042 0.000 1.261 587 Y CB 0.323 38.817 38.460 0.058 0.000 1.119 587 Y HN 0.228 nan 8.280 nan 0.000 0.524 588 I N -0.957 119.656 120.570 0.072 0.000 3.632 588 I HA 0.031 4.199 4.170 -0.002 0.000 0.246 588 I C 1.777 177.895 176.117 0.001 0.000 1.125 588 I CA 0.579 61.900 61.300 0.035 0.000 1.519 588 I CB -0.756 37.249 38.000 0.009 0.000 1.555 588 I HN 0.029 nan 8.210 nan 0.000 0.452 589 E N 1.231 121.418 120.200 -0.022 0.000 2.047 589 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 589 E C 2.132 178.709 176.600 -0.038 0.000 0.987 589 E CA 1.429 57.809 56.400 -0.032 0.000 0.799 589 E CB -0.357 29.319 29.700 -0.039 0.000 0.752 589 E HN 0.540 nan 8.360 nan 0.000 0.449 590 G N 0.947 109.708 108.800 -0.065 0.000 2.408 590 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 590 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 590 G C 1.511 176.389 174.900 -0.036 0.000 1.150 590 G CA 0.449 45.505 45.100 -0.073 0.000 0.776 590 G HN 0.106 nan 8.290 nan 0.000 0.542 591 L N 0.499 121.720 121.223 -0.004 0.000 2.005 591 L HA 0.182 4.520 4.340 -0.002 0.000 0.207 591 L C 2.695 179.581 176.870 0.027 0.000 1.072 591 L CA 1.293 56.171 54.840 0.064 0.000 0.744 591 L CB -0.662 41.489 42.059 0.153 0.000 0.895 591 L HN 0.178 nan 8.230 nan 0.000 0.433 592 L N -0.251 120.974 121.223 0.004 0.000 2.129 592 L HA -0.271 4.067 4.340 -0.002 0.000 0.212 592 L C 2.664 179.528 176.870 -0.010 0.000 1.087 592 L CA 1.482 56.314 54.840 -0.013 0.000 0.757 592 L CB -0.615 41.433 42.059 -0.018 0.000 0.896 592 L HN 0.364 nan 8.230 nan 0.000 0.434 593 K N 0.197 120.592 120.400 -0.010 0.000 2.147 593 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 593 K C 1.568 178.165 176.600 -0.004 0.000 1.049 593 K CA 1.683 57.963 56.287 -0.011 0.000 0.936 593 K CB 0.136 32.625 32.500 -0.019 0.000 0.722 593 K HN 0.395 nan 8.250 nan 0.000 0.446 594 V N -1.188 118.730 119.914 0.006 0.000 3.542 594 V HA 0.186 4.305 4.120 -0.002 0.000 0.296 594 V C 0.459 176.570 176.094 0.028 0.000 1.364 594 V CA -0.520 61.790 62.300 0.016 0.000 1.118 594 V CB 0.345 32.183 31.823 0.025 0.000 0.972 594 V HN -0.208 nan 8.190 nan 0.000 0.430 595 V N 3.463 123.386 119.914 0.016 0.000 2.508 595 V HA 0.350 4.469 4.120 -0.002 0.000 0.281 595 V C 0.698 176.806 176.094 0.024 0.000 1.041 595 V CA -0.475 61.832 62.300 0.012 0.000 1.016 595 V CB 0.659 32.472 31.823 -0.017 0.000 0.984 595 V HN 0.509 nan 8.190 nan 0.000 0.478 596 R N 6.447 126.980 120.500 0.056 0.000 2.449 596 R HA 0.142 4.481 4.340 -0.002 0.000 0.296 596 R C -1.712 174.610 176.300 0.037 0.000 1.047 596 R CA -2.296 53.844 56.100 0.067 0.000 1.018 596 R CB -0.076 30.311 30.300 0.144 0.000 0.962 596 R HN 0.436 nan 8.270 nan 0.000 0.428 597 P HA -0.184 nan 4.420 nan 0.000 0.218 597 P C 0.626 177.935 177.300 0.015 0.000 1.148 597 P CA 1.362 64.468 63.100 0.011 0.000 0.822 597 P CB 0.280 31.984 31.700 0.005 0.000 0.784 598 D N -1.307 119.110 120.400 0.029 0.000 2.146 598 D HA -0.094 4.544 4.640 -0.002 0.000 0.209 598 D C 1.671 177.986 176.300 0.025 0.000 0.973 598 D CA 2.040 56.058 54.000 0.029 0.000 0.860 598 D CB -1.668 39.157 40.800 0.042 0.000 1.015 598 D HN 0.197 nan 8.370 nan 0.000 0.465 599 T N -2.979 111.601 114.554 0.044 0.000 3.067 599 T HA 0.078 4.426 4.350 -0.002 0.000 0.257 599 T C 0.754 175.454 174.700 -0.001 0.000 1.105 599 T CA 0.062 62.177 62.100 0.025 0.000 1.104 599 T CB -0.082 68.820 68.868 0.057 0.000 0.925 599 T HN -0.076 nan 8.240 nan 0.000 0.498 600 K N 0.402 120.805 120.400 0.005 0.000 3.160 600 K HA -0.109 4.209 4.320 -0.002 0.000 0.280 600 K C -0.274 176.303 176.600 -0.039 0.000 1.154 600 K CA 0.749 57.023 56.287 -0.020 0.000 0.822 600 K CB -1.947 30.531 32.500 -0.036 0.000 1.239 600 K HN 0.593 nan 8.250 nan 0.000 0.489 601 K N -0.211 120.174 120.400 -0.024 0.000 2.139 601 K HA 0.590 4.909 4.320 -0.002 0.000 0.243 601 K C -0.121 176.416 176.600 -0.105 0.000 0.983 601 K CA -0.820 55.404 56.287 -0.106 0.000 0.890 601 K CB 1.973 34.358 32.500 -0.191 0.000 1.090 601 K HN -0.117 nan 8.250 nan 0.000 0.445 602 V N 2.550 122.349 119.914 -0.193 0.000 2.540 602 V HA 0.226 4.345 4.120 -0.002 0.000 0.302 602 V C -0.960 174.933 176.094 -0.335 0.000 1.035 602 V CA -0.664 61.573 62.300 -0.105 0.000 0.873 602 V CB 1.478 33.340 31.823 0.064 0.000 0.992 602 V HN 0.705 nan 8.190 nan 0.000 0.428 603 H N 2.796 121.803 119.070 -0.105 0.000 2.786 603 H HA 0.258 4.813 4.556 -0.002 0.000 0.284 603 H C 0.195 175.426 175.328 -0.162 0.000 1.104 603 H CA -0.279 55.609 56.048 -0.266 0.000 1.339 603 H CB 1.704 31.018 29.762 -0.746 0.000 1.427 603 H HN 0.585 nan 8.280 nan 0.000 0.497 604 T N 2.747 117.289 114.554 -0.020 0.000 2.802 604 T HA 0.317 4.666 4.350 -0.002 0.000 0.305 604 T C 0.551 175.269 174.700 0.031 0.000 1.053 604 T CA -0.176 61.879 62.100 -0.076 0.000 1.058 604 T CB 0.284 68.970 68.868 -0.302 0.000 0.988 604 T HN 0.403 nan 8.240 nan 0.000 0.539 605 I N 2.987 123.510 120.570 -0.080 0.000 2.418 605 I HA 0.352 4.521 4.170 -0.002 0.000 0.287 605 I C -0.824 175.245 176.117 -0.080 0.000 1.008 605 I CA -0.713 60.589 61.300 0.002 0.000 1.104 605 I CB 1.424 39.358 38.000 -0.109 0.000 1.264 605 I HN 0.520 nan 8.210 nan 0.000 0.438 606 F N 4.574 124.598 119.950 0.124 0.000 2.384 606 F HA 0.283 4.809 4.527 -0.003 0.000 0.338 606 F C 0.804 176.634 175.800 0.051 0.000 1.103 606 F CA -0.265 57.778 58.000 0.072 0.000 1.157 606 F CB 0.663 39.698 39.000 0.058 0.000 1.167 606 F HN 0.395 nan 8.300 nan 0.000 0.529 607 N N 2.972 121.784 118.700 0.188 0.000 2.546 607 N HA 0.068 4.806 4.740 -0.002 0.000 0.238 607 N C 0.302 175.817 175.510 0.009 0.000 0.984 607 N CA -0.058 53.038 53.050 0.077 0.000 0.935 607 N CB 1.032 39.547 38.487 0.046 0.000 1.122 607 N HN 0.766 nan 8.380 nan 0.000 0.510 608 Q N 2.463 122.223 119.800 -0.068 0.000 2.451 608 Q HA 0.161 4.500 4.340 -0.002 0.000 0.206 608 Q C -0.108 175.538 176.000 -0.589 0.000 0.947 608 Q CA 0.427 56.112 55.803 -0.196 0.000 0.937 608 Q CB 0.319 28.962 28.738 -0.159 0.000 1.025 608 Q HN 0.608 nan 8.270 nan 0.000 0.511 609 A N 0.613 123.056 122.820 -0.630 0.000 2.985 609 A HA 0.256 4.575 4.320 -0.002 0.000 0.303 609 A C 0.266 177.566 177.584 -0.474 0.000 1.048 609 A CA -0.387 50.950 52.037 -1.167 0.000 1.016 609 A CB 0.246 18.883 19.000 -0.604 0.000 1.118 609 A HN 0.434 nan 8.150 nan 0.000 0.529 610 L N -0.456 120.628 121.223 -0.232 0.000 2.614 610 L HA 0.195 4.534 4.340 -0.002 0.000 0.185 610 L C 1.367 178.372 176.870 0.226 0.000 1.098 610 L CA 1.527 56.406 54.840 0.065 0.000 0.852 610 L CB 0.038 42.129 42.059 0.052 0.000 1.213 610 L HN 0.552 nan 8.230 nan 0.000 0.491 611 T N -2.087 112.608 114.554 0.235 0.000 2.926 611 T HA 0.007 4.355 4.350 -0.002 0.000 0.307 611 T C 0.629 175.503 174.700 0.289 0.000 1.059 611 T CA -0.197 62.050 62.100 0.245 0.000 1.122 611 T CB 1.152 70.137 68.868 0.195 0.000 0.972 611 T HN 0.291 nan 8.240 nan 0.000 0.545 612 Q N 0.910 120.820 119.800 0.183 0.000 2.403 612 Q HA 0.016 4.355 4.340 -0.002 0.000 0.203 612 Q C 2.010 178.050 176.000 0.066 0.000 0.932 612 Q CA 0.839 56.708 55.803 0.110 0.000 0.945 612 Q CB 0.113 28.916 28.738 0.108 0.000 1.045 612 Q HN 1.030 nan 8.270 nan 0.000 0.511 613 T N -4.845 109.767 114.554 0.097 0.000 3.044 613 T HA 0.201 4.549 4.350 -0.002 0.000 0.255 613 T C 1.440 176.187 174.700 0.078 0.000 1.073 613 T CA 0.820 62.962 62.100 0.069 0.000 1.125 613 T CB 0.584 69.499 68.868 0.077 0.000 0.908 613 T HN 0.324 nan 8.240 nan 0.000 0.480 614 G N 1.335 110.223 108.800 0.146 0.000 2.201 614 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.212 614 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.212 614 G C 0.220 175.223 174.900 0.172 0.000 0.994 614 G CA -0.374 44.833 45.100 0.179 0.000 0.644 614 G HN 0.609 nan 8.290 nan 0.000 0.508 615 R N 0.231 120.818 120.500 0.145 0.000 2.594 615 R HA 0.496 4.835 4.340 -0.002 0.000 0.272 615 R C 0.911 177.287 176.300 0.128 0.000 1.074 615 R CA -0.246 55.928 56.100 0.123 0.000 1.105 615 R CB 0.528 30.901 30.300 0.122 0.000 1.008 615 R HN 0.288 nan 8.270 nan 0.000 0.472 616 L N 0.603 121.893 121.223 0.112 0.000 2.472 616 L HA 0.153 4.492 4.340 -0.002 0.000 0.260 616 L C 0.751 177.718 176.870 0.162 0.000 1.209 616 L CA 0.322 55.241 54.840 0.132 0.000 0.817 616 L CB 1.035 43.179 42.059 0.141 0.000 1.106 616 L HN 0.571 nan 8.230 nan 0.000 0.479 617 S N 0.006 115.820 115.700 0.189 0.000 2.564 617 S HA 0.765 5.234 4.470 -0.002 0.000 0.274 617 S C -0.948 173.735 174.600 0.138 0.000 1.124 617 S CA -0.440 57.843 58.200 0.139 0.000 0.869 617 S CB 1.813 65.073 63.200 0.100 0.000 1.105 617 S HN 0.728 nan 8.310 nan 0.000 0.472 618 S N 1.352 117.066 115.700 0.024 0.000 2.607 618 S HA 0.855 5.324 4.470 -0.002 0.000 0.273 618 S C -0.771 173.780 174.600 -0.082 0.000 1.148 618 S CA -0.611 57.507 58.200 -0.137 0.000 0.833 618 S CB 1.614 64.559 63.200 -0.425 0.000 1.130 618 S HN 0.849 nan 8.310 nan 0.000 0.470 619 T N -0.026 114.463 114.554 -0.107 0.000 2.821 619 T HA 0.513 4.861 4.350 -0.002 0.000 0.306 619 T C -1.650 173.021 174.700 -0.049 0.000 1.313 619 T CA -0.334 61.737 62.100 -0.047 0.000 1.012 619 T CB 1.098 69.954 68.868 -0.020 0.000 1.298 619 T HN 0.888 nan 8.240 nan 0.000 0.502 620 E N 1.264 121.452 120.200 -0.020 0.000 2.222 620 E HA -0.125 4.223 4.350 -0.002 0.000 0.189 620 E C -2.522 174.084 176.600 0.010 0.000 1.415 620 E CA 0.186 56.581 56.400 -0.008 0.000 0.689 620 E CB -0.820 28.870 29.700 -0.017 0.000 1.107 620 E HN 0.376 nan 8.360 nan 0.000 0.350 621 P HA 0.106 nan 4.420 nan 0.000 0.285 621 P C -0.512 176.821 177.300 0.054 0.000 1.269 621 P CA -0.572 62.572 63.100 0.072 0.000 0.844 621 P CB 0.838 32.649 31.700 0.184 0.000 1.094 622 N N 2.004 120.764 118.700 0.099 0.000 2.602 622 N HA 0.073 4.812 4.740 -0.002 0.000 0.238 622 N C 0.513 176.145 175.510 0.204 0.000 1.084 622 N CA -0.199 52.909 53.050 0.097 0.000 0.952 622 N CB -0.572 37.973 38.487 0.097 0.000 1.244 622 N HN 0.135 nan 8.380 nan 0.000 0.512 623 L N 2.389 123.671 121.223 0.098 0.000 2.552 623 L HA 0.109 4.447 4.340 -0.002 0.000 0.227 623 L C 2.039 178.937 176.870 0.047 0.000 1.146 623 L CA 0.908 55.801 54.840 0.089 0.000 0.858 623 L CB -0.728 41.340 42.059 0.015 0.000 0.969 623 L HN 0.647 nan 8.230 nan 0.000 0.451 624 Q N -0.715 119.089 119.800 0.008 0.000 2.378 624 Q HA -0.066 4.273 4.340 -0.002 0.000 0.205 624 Q C 0.762 176.758 176.000 -0.007 0.000 0.954 624 Q CA 0.495 56.218 55.803 -0.134 0.000 0.901 624 Q CB 0.311 28.921 28.738 -0.214 0.000 0.981 624 Q HN 0.382 nan 8.270 nan 0.000 0.483 625 N N 0.008 118.774 118.700 0.110 0.000 2.268 625 N HA 0.156 4.895 4.740 -0.002 0.000 0.204 625 N C -0.587 174.975 175.510 0.087 0.000 1.124 625 N CA 0.071 53.231 53.050 0.184 0.000 0.838 625 N CB 0.364 39.008 38.487 0.261 0.000 0.994 625 N HN 0.202 nan 8.380 nan 0.000 0.489 626 I N 3.276 123.716 120.570 -0.216 0.000 2.671 626 I HA 0.001 4.170 4.170 -0.002 0.000 0.285 626 I C -1.701 174.287 176.117 -0.215 0.000 1.148 626 I CA -1.140 59.795 61.300 -0.608 0.000 1.386 626 I CB 0.373 38.039 38.000 -0.558 0.000 1.406 626 I HN -0.158 nan 8.210 nan 0.000 0.540 627 P HA -0.044 nan 4.420 nan 0.000 0.257 627 P C 0.417 177.681 177.300 -0.061 0.000 1.227 627 P CA 0.016 63.098 63.100 -0.031 0.000 0.981 627 P CB 0.046 31.760 31.700 0.023 0.000 1.044 628 I N 0.390 120.922 120.570 -0.064 0.000 3.684 628 I HA 0.117 4.286 4.170 -0.002 0.000 0.304 628 I C 1.725 177.807 176.117 -0.059 0.000 1.278 628 I CA 0.425 61.678 61.300 -0.077 0.000 1.272 628 I CB -0.596 37.342 38.000 -0.103 0.000 1.029 628 I HN -0.016 nan 8.210 nan 0.000 0.458 629 R N 0.979 121.452 120.500 -0.044 0.000 2.100 629 R HA 0.321 4.660 4.340 -0.002 0.000 0.220 629 R C 0.748 177.040 176.300 -0.013 0.000 1.091 629 R CA 0.337 56.415 56.100 -0.037 0.000 0.986 629 R CB -0.202 30.079 30.300 -0.032 0.000 0.888 629 R HN 0.368 nan 8.270 nan 0.000 0.444 630 L N 2.164 123.386 121.223 -0.001 0.000 2.313 630 L HA 0.028 4.367 4.340 -0.002 0.000 0.282 630 L C 1.772 178.647 176.870 0.009 0.000 1.092 630 L CA -0.159 54.694 54.840 0.020 0.000 0.831 630 L CB 1.121 43.194 42.059 0.025 0.000 1.159 630 L HN 0.051 nan 8.230 nan 0.000 0.442 631 E N 2.355 122.567 120.200 0.020 0.000 2.058 631 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 631 E C 1.496 178.097 176.600 0.002 0.000 0.997 631 E CA 1.645 58.056 56.400 0.017 0.000 0.801 631 E CB 0.350 30.062 29.700 0.020 0.000 0.746 631 E HN 0.647 nan 8.360 nan 0.000 0.450 632 E N -0.903 119.297 120.200 -0.000 0.000 2.338 632 E HA -0.065 4.283 4.350 -0.002 0.000 0.197 632 E C 1.780 178.365 176.600 -0.025 0.000 1.007 632 E CA 0.907 57.295 56.400 -0.020 0.000 0.849 632 E CB -0.321 29.370 29.700 -0.015 0.000 0.774 632 E HN 0.337 nan 8.360 nan 0.000 0.506 633 G N 0.705 109.492 108.800 -0.021 0.000 2.408 633 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.213 633 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.213 633 G C 1.680 176.533 174.900 -0.077 0.000 1.177 633 G CA 0.352 45.425 45.100 -0.046 0.000 0.802 633 G HN 0.120 nan 8.290 nan 0.000 0.533 634 R N 0.903 121.377 120.500 -0.044 0.000 2.120 634 R HA 0.048 4.386 4.340 -0.002 0.000 0.234 634 R C 2.185 178.520 176.300 0.058 0.000 1.123 634 R CA 1.112 57.200 56.100 -0.020 0.000 0.975 634 R CB -0.244 30.072 30.300 0.027 0.000 0.866 634 R HN 0.083 nan 8.270 nan 0.000 0.446 635 K N 0.593 120.980 120.400 -0.022 0.000 2.360 635 K HA -0.046 4.273 4.320 -0.002 0.000 0.201 635 K C 1.770 178.282 176.600 -0.147 0.000 1.046 635 K CA 0.579 56.720 56.287 -0.244 0.000 0.945 635 K CB -0.186 32.147 32.500 -0.277 0.000 0.750 635 K HN 0.266 nan 8.250 nan 0.000 0.464 636 I N 0.823 121.359 120.570 -0.057 0.000 2.399 636 I HA -0.249 3.920 4.170 -0.002 0.000 0.254 636 I C 1.925 178.130 176.117 0.146 0.000 1.146 636 I CA 1.137 62.449 61.300 0.021 0.000 1.412 636 I CB -0.558 37.444 38.000 0.004 0.000 1.076 636 I HN 0.129 nan 8.210 nan 0.000 0.432 637 R N 0.145 120.696 120.500 0.084 0.000 2.285 637 R HA -0.120 4.219 4.340 -0.002 0.000 0.213 637 R C 2.050 178.572 176.300 0.369 0.000 1.068 637 R CA 0.552 56.765 56.100 0.188 0.000 1.004 637 R CB -0.061 30.065 30.300 -0.290 0.000 0.873 637 R HN 0.490 nan 8.270 nan 0.000 0.467 638 Q N -0.821 119.071 119.800 0.153 0.000 2.297 638 Q HA -0.014 4.324 4.340 -0.002 0.000 0.204 638 Q C 1.756 177.807 176.000 0.085 0.000 0.962 638 Q CA 1.081 56.938 55.803 0.089 0.000 0.879 638 Q CB 0.203 28.846 28.738 -0.160 0.000 0.947 638 Q HN 0.338 nan 8.270 nan 0.000 0.462 639 A N 0.089 122.928 122.820 0.030 0.000 2.167 639 A HA -0.003 4.316 4.320 -0.002 0.000 0.214 639 A C 0.114 177.497 177.584 -0.336 0.000 1.151 639 A CA 0.340 52.261 52.037 -0.193 0.000 0.735 639 A CB -0.005 18.790 19.000 -0.342 0.000 0.802 639 A HN 0.168 nan 8.150 nan 0.000 0.467 640 F N 0.405 120.467 119.950 0.187 0.000 2.385 640 F HA 0.475 5.001 4.527 -0.002 0.000 0.360 640 F C 0.281 176.186 175.800 0.175 0.000 1.122 640 F CA -0.730 57.386 58.000 0.194 0.000 1.090 640 F CB 1.415 40.607 39.000 0.321 0.000 1.150 640 F HN 0.044 nan 8.300 nan 0.000 0.472 641 V N 1.324 121.354 119.914 0.194 0.000 3.126 641 V HA 0.755 4.874 4.120 -0.002 0.000 0.314 641 V C -2.822 173.351 176.094 0.132 0.000 1.138 641 V CA -3.290 59.103 62.300 0.155 0.000 1.034 641 V CB 1.833 33.706 31.823 0.084 0.000 1.075 641 V HN 0.329 nan 8.190 nan 0.000 0.442 642 P HA 0.186 nan 4.420 nan 0.000 0.269 642 P C 0.681 177.993 177.300 0.020 0.000 1.215 642 P CA 0.274 63.461 63.100 0.144 0.000 0.780 642 P CB 0.697 32.539 31.700 0.237 0.000 0.898 643 S N -0.154 115.505 115.700 -0.068 0.000 2.593 643 S HA 0.083 4.552 4.470 -0.002 0.000 0.217 643 S C 0.333 174.709 174.600 -0.374 0.000 0.966 643 S CA 0.220 58.300 58.200 -0.199 0.000 0.914 643 S CB -0.393 62.688 63.200 -0.199 0.000 0.776 643 S HN 0.467 nan 8.310 nan 0.000 0.523 644 E N 0.538 120.420 120.200 -0.528 0.000 2.393 644 E HA 0.446 4.795 4.350 -0.002 0.000 0.273 644 E C -1.181 175.248 176.600 -0.285 0.000 0.918 644 E CA -0.834 55.195 56.400 -0.618 0.000 0.773 644 E CB 1.940 30.831 29.700 -1.349 0.000 1.275 644 E HN 0.063 nan 8.360 nan 0.000 0.451 645 S N 1.610 117.225 115.700 -0.142 0.000 2.560 645 S HA 0.018 4.487 4.470 -0.002 0.000 0.284 645 S C -0.123 174.576 174.600 0.164 0.000 1.327 645 S CA 0.109 58.319 58.200 0.016 0.000 1.055 645 S CB 0.073 63.281 63.200 0.014 0.000 0.868 645 S HN 0.626 nan 8.310 nan 0.000 0.506 646 D N -0.135 120.373 120.400 0.181 0.000 2.870 646 D HA -0.141 4.498 4.640 -0.002 0.000 0.228 646 D C -0.966 175.545 176.300 0.353 0.000 1.147 646 D CA 0.991 55.123 54.000 0.220 0.000 0.757 646 D CB -1.031 39.873 40.800 0.174 0.000 1.091 646 D HN 0.470 nan 8.370 nan 0.000 0.429 647 W N -0.101 121.201 121.300 0.003 0.000 2.736 647 W HA 0.743 5.402 4.660 -0.002 0.000 0.355 647 W C 0.390 176.922 176.519 0.021 0.000 1.102 647 W CA -0.459 56.881 57.345 -0.008 0.000 1.164 647 W CB 0.838 30.288 29.460 -0.017 0.000 1.422 647 W HN -0.170 nan 8.180 nan 0.000 0.572 648 L N 2.593 123.940 121.223 0.206 0.000 2.359 648 L HA 0.508 4.847 4.340 -0.002 0.000 0.256 648 L C -0.662 176.332 176.870 0.207 0.000 1.026 648 L CA -1.243 53.714 54.840 0.194 0.000 0.828 648 L CB 1.792 43.943 42.059 0.154 0.000 1.406 648 L HN 0.012 nan 8.230 nan 0.000 0.413 649 I N 1.391 122.107 120.570 0.242 0.000 2.365 649 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 649 I C -0.737 175.560 176.117 0.301 0.000 1.004 649 I CA 0.024 61.465 61.300 0.235 0.000 1.311 649 I CB 1.062 39.198 38.000 0.226 0.000 1.401 649 I HN 0.344 nan 8.210 nan 0.000 0.491 650 F N 5.672 125.690 119.950 0.114 0.000 2.449 650 F HA 0.703 5.229 4.527 -0.002 0.000 0.342 650 F C -0.305 175.564 175.800 0.115 0.000 1.127 650 F CA -0.571 57.517 58.000 0.146 0.000 0.975 650 F CB 1.473 40.505 39.000 0.054 0.000 1.146 650 F HN 0.506 nan 8.300 nan 0.000 0.444 651 A N 4.639 127.446 122.820 -0.023 0.000 2.356 651 A HA 0.906 5.225 4.320 -0.002 0.000 0.310 651 A C -1.462 176.131 177.584 0.016 0.000 1.075 651 A CA -0.336 51.763 52.037 0.103 0.000 0.746 651 A CB 0.966 20.094 19.000 0.214 0.000 1.221 651 A HN 1.162 nan 8.150 nan 0.000 0.443 652 A N 1.994 124.891 122.820 0.128 0.000 2.355 652 A HA 0.750 5.068 4.320 -0.002 0.000 0.317 652 A C -1.176 176.439 177.584 0.052 0.000 1.094 652 A CA -0.401 51.696 52.037 0.099 0.000 0.764 652 A CB 1.285 20.375 19.000 0.150 0.000 1.230 652 A HN 0.823 nan 8.150 nan 0.000 0.448 653 D N 0.405 120.824 120.400 0.032 0.000 2.780 653 D HA 0.511 5.150 4.640 -0.002 0.000 0.242 653 D C -1.498 174.819 176.300 0.027 0.000 1.135 653 D CA -0.188 53.848 54.000 0.059 0.000 0.859 653 D CB 0.781 41.653 40.800 0.120 0.000 1.530 653 D HN 0.362 nan 8.370 nan 0.000 0.493 654 Y N 1.650 121.996 120.300 0.076 0.000 2.377 654 Y HA 0.235 4.783 4.550 -0.002 0.000 0.330 654 Y C 0.794 176.715 175.900 0.034 0.000 1.108 654 Y CA -0.129 57.996 58.100 0.041 0.000 1.308 654 Y CB 0.978 39.449 38.460 0.017 0.000 1.216 654 Y HN 0.241 nan 8.280 nan 0.000 0.518 655 S N 4.061 119.867 115.700 0.176 0.000 2.457 655 S HA 0.206 4.674 4.470 -0.002 0.000 0.289 655 S C -0.413 174.223 174.600 0.060 0.000 1.163 655 S CA -1.000 57.267 58.200 0.110 0.000 1.078 655 S CB 1.233 64.484 63.200 0.085 0.000 0.987 655 S HN 0.704 nan 8.310 nan 0.000 0.482 656 Q N 0.529 120.357 119.800 0.047 0.000 2.453 656 Q HA -0.228 4.111 4.340 -0.002 0.000 0.294 656 Q C 0.504 176.431 176.000 -0.120 0.000 1.295 656 Q CA 0.701 56.491 55.803 -0.022 0.000 0.853 656 Q CB -2.217 26.537 28.738 0.028 0.000 1.193 656 Q HN 0.932 nan 8.270 nan 0.000 0.461 657 I N -0.529 119.994 120.570 -0.080 0.000 2.286 657 I HA -0.273 3.895 4.170 -0.002 0.000 0.248 657 I C 2.138 178.139 176.117 -0.194 0.000 1.115 657 I CA 1.631 62.826 61.300 -0.175 0.000 1.392 657 I CB 0.172 38.043 38.000 -0.215 0.000 1.065 657 I HN 0.314 nan 8.210 nan 0.000 0.418 658 E N 0.453 120.576 120.200 -0.128 0.000 2.072 658 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 658 E C 2.265 178.785 176.600 -0.133 0.000 0.985 658 E CA 1.265 57.597 56.400 -0.113 0.000 0.801 658 E CB -0.101 29.561 29.700 -0.063 0.000 0.750 658 E HN 0.522 nan 8.360 nan 0.000 0.452 659 L N 0.405 121.548 121.223 -0.134 0.000 2.141 659 L HA -0.154 4.184 4.340 -0.002 0.000 0.209 659 L C 2.508 179.292 176.870 -0.143 0.000 1.094 659 L CA 0.989 55.795 54.840 -0.057 0.000 0.763 659 L CB -0.133 41.997 42.059 0.120 0.000 0.908 659 L HN 0.033 nan 8.230 nan 0.000 0.437 660 R N -1.061 119.154 120.500 -0.475 0.000 2.092 660 R HA -0.109 4.229 4.340 -0.002 0.000 0.231 660 R C 2.213 178.341 176.300 -0.286 0.000 1.119 660 R CA 1.023 56.713 56.100 -0.685 0.000 0.970 660 R CB -0.345 29.506 30.300 -0.747 0.000 0.864 660 R HN 0.151 nan 8.270 nan 0.000 0.440 661 V N 1.308 121.087 119.914 -0.224 0.000 2.358 661 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 661 V C 2.147 178.183 176.094 -0.097 0.000 1.047 661 V CA 1.462 63.677 62.300 -0.141 0.000 1.035 661 V CB -0.429 31.306 31.823 -0.148 0.000 0.658 661 V HN 0.245 nan 8.190 nan 0.000 0.452 662 L N 1.105 122.251 121.223 -0.128 0.000 2.012 662 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 662 L C 2.477 179.286 176.870 -0.103 0.000 1.073 662 L CA 2.462 57.201 54.840 -0.169 0.000 0.748 662 L CB -1.153 40.834 42.059 -0.120 0.000 0.891 662 L HN 0.231 nan 8.230 nan 0.000 0.431 663 A N -1.213 121.607 122.820 -0.000 0.000 1.917 663 A HA -0.348 3.971 4.320 -0.002 0.000 0.219 663 A C 2.309 179.920 177.584 0.044 0.000 1.182 663 A CA 2.083 54.167 52.037 0.078 0.000 0.633 663 A CB -1.148 17.989 19.000 0.228 0.000 0.819 663 A HN 0.780 nan 8.150 nan 0.000 0.448 664 H N -0.461 118.568 119.070 -0.068 0.000 2.299 664 H HA -0.019 4.536 4.556 -0.002 0.000 0.302 664 H C 1.791 177.078 175.328 -0.068 0.000 1.078 664 H CA 2.034 58.045 56.048 -0.062 0.000 1.323 664 H CB -0.258 29.453 29.762 -0.086 0.000 1.381 664 H HN 0.401 nan 8.280 nan 0.000 0.498 665 I N 0.250 120.744 120.570 -0.127 0.000 2.179 665 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 665 I C 2.567 178.570 176.117 -0.190 0.000 1.088 665 I CA 1.217 62.400 61.300 -0.196 0.000 1.357 665 I CB -0.361 37.494 38.000 -0.242 0.000 1.051 665 I HN 0.474 nan 8.210 nan 0.000 0.409 666 A N -0.511 122.183 122.820 -0.209 0.000 2.119 666 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 666 A C 1.071 178.656 177.584 0.001 0.000 1.152 666 A CA 0.363 52.369 52.037 -0.052 0.000 0.708 666 A CB -0.314 18.672 19.000 -0.023 0.000 0.805 666 A HN 0.520 nan 8.150 nan 0.000 0.460 667 E N 0.425 120.598 120.200 -0.044 0.000 2.297 667 E HA -0.188 4.161 4.350 -0.002 0.000 0.228 667 E C -0.616 176.005 176.600 0.035 0.000 1.213 667 E CA 0.639 57.026 56.400 -0.022 0.000 0.712 667 E CB -1.360 28.315 29.700 -0.042 0.000 1.202 667 E HN 0.730 nan 8.360 nan 0.000 0.376 668 D N 0.665 121.107 120.400 0.070 0.000 2.336 668 D HA -0.006 4.632 4.640 -0.002 0.000 0.249 668 D C 0.817 177.181 176.300 0.107 0.000 1.213 668 D CA -0.251 53.818 54.000 0.115 0.000 0.870 668 D CB 0.718 41.629 40.800 0.185 0.000 1.076 668 D HN 0.031 nan 8.370 nan 0.000 0.483 669 D N 3.412 123.856 120.400 0.073 0.000 2.116 669 D HA -0.228 4.410 4.640 -0.002 0.000 0.193 669 D C 1.500 177.833 176.300 0.056 0.000 0.998 669 D CA 1.099 55.129 54.000 0.049 0.000 0.836 669 D CB 0.031 40.844 40.800 0.020 0.000 0.951 669 D HN 0.491 nan 8.370 nan 0.000 0.449 670 N N 0.217 118.951 118.700 0.057 0.000 2.084 670 N HA -0.127 4.611 4.740 -0.002 0.000 0.190 670 N C 1.716 177.324 175.510 0.162 0.000 1.030 670 N CA 0.540 53.614 53.050 0.039 0.000 0.849 670 N CB -0.381 38.023 38.487 -0.138 0.000 1.012 670 N HN 0.066 nan 8.380 nan 0.000 0.423 671 L N 0.374 121.766 121.223 0.281 0.000 2.109 671 L HA 0.104 4.443 4.340 -0.002 0.000 0.207 671 L C 2.189 179.139 176.870 0.133 0.000 1.086 671 L CA 1.316 56.257 54.840 0.168 0.000 0.760 671 L CB -0.494 41.629 42.059 0.106 0.000 0.910 671 L HN 0.251 nan 8.230 nan 0.000 0.437 672 M N -1.124 118.574 119.600 0.163 0.000 2.086 672 M HA -0.210 4.268 4.480 -0.002 0.000 0.261 672 M C 2.165 178.542 176.300 0.129 0.000 1.067 672 M CA 1.871 57.278 55.300 0.178 0.000 1.116 672 M CB -0.402 32.270 32.600 0.118 0.000 1.348 672 M HN 0.219 nan 8.290 nan 0.000 0.407 673 E N 0.850 121.092 120.200 0.070 0.000 2.118 673 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 673 E C 1.792 178.396 176.600 0.005 0.000 0.992 673 E CA 1.883 58.304 56.400 0.035 0.000 0.804 673 E CB -0.154 29.553 29.700 0.011 0.000 0.741 673 E HN 0.404 nan 8.360 nan 0.000 0.458 674 A N -0.295 122.495 122.820 -0.051 0.000 1.883 674 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 674 A C 2.029 179.503 177.584 -0.184 0.000 1.186 674 A CA 1.535 53.472 52.037 -0.167 0.000 0.624 674 A CB -0.914 17.904 19.000 -0.303 0.000 0.822 674 A HN 0.373 nan 8.150 nan 0.000 0.444 675 F N -0.261 119.691 119.950 0.003 0.000 2.259 675 F HA 0.000 4.526 4.527 -0.002 0.000 0.298 675 F C 2.445 178.245 175.800 0.001 0.000 1.088 675 F CA 1.165 59.161 58.000 -0.008 0.000 1.358 675 F CB -0.343 38.650 39.000 -0.012 0.000 1.040 675 F HN 0.114 nan 8.300 nan 0.000 0.505 676 R N -0.310 120.292 120.500 0.170 0.000 2.189 676 R HA -0.033 4.306 4.340 -0.002 0.000 0.223 676 R C 1.864 178.204 176.300 0.066 0.000 1.092 676 R CA 0.770 56.932 56.100 0.104 0.000 0.989 676 R CB -0.156 30.190 30.300 0.077 0.000 0.876 676 R HN 0.210 nan 8.270 nan 0.000 0.457 677 R N 0.161 120.688 120.500 0.044 0.000 2.317 677 R HA -0.018 4.321 4.340 -0.002 0.000 0.208 677 R C -0.144 176.170 176.300 0.023 0.000 0.914 677 R CA 0.184 56.296 56.100 0.019 0.000 1.060 677 R CB 0.196 30.491 30.300 -0.007 0.000 1.015 677 R HN 0.048 nan 8.270 nan 0.000 0.498 678 D N 0.932 121.364 120.400 0.054 0.000 2.751 678 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 678 D C -0.769 175.539 176.300 0.014 0.000 1.149 678 D CA 0.515 54.555 54.000 0.067 0.000 0.682 678 D CB -1.005 39.831 40.800 0.061 0.000 1.068 678 D HN 0.171 nan 8.370 nan 0.000 0.429 679 L N -0.002 121.195 121.223 -0.043 0.000 2.464 679 L HA 0.186 4.525 4.340 -0.002 0.000 0.264 679 L C 1.164 177.976 176.870 -0.098 0.000 1.199 679 L CA -0.346 54.450 54.840 -0.074 0.000 0.818 679 L CB 0.296 42.290 42.059 -0.108 0.000 1.102 679 L HN 0.125 nan 8.230 nan 0.000 0.473 680 D N 1.558 121.911 120.400 -0.078 0.000 2.346 680 D HA -0.029 4.609 4.640 -0.002 0.000 0.260 680 D C 0.690 176.890 176.300 -0.167 0.000 1.252 680 D CA -0.047 53.898 54.000 -0.091 0.000 0.895 680 D CB 0.971 41.750 40.800 -0.036 0.000 1.097 680 D HN 0.384 nan 8.370 nan 0.000 0.489 681 I N 4.953 125.344 120.570 -0.298 0.000 2.493 681 I HA -0.228 3.941 4.170 -0.002 0.000 0.254 681 I C 1.705 177.669 176.117 -0.255 0.000 1.160 681 I CA 1.246 62.319 61.300 -0.379 0.000 1.445 681 I CB -0.185 37.520 38.000 -0.492 0.000 1.086 681 I HN 0.490 nan 8.210 nan 0.000 0.433 682 H N -0.888 118.171 119.070 -0.019 0.000 2.403 682 H HA 0.049 4.604 4.556 -0.002 0.000 0.298 682 H C 2.194 177.532 175.328 0.017 0.000 1.059 682 H CA 1.648 57.704 56.048 0.013 0.000 1.363 682 H CB -0.870 28.924 29.762 0.053 0.000 1.410 682 H HN 0.258 nan 8.280 nan 0.000 0.528 683 T N 1.147 115.754 114.554 0.090 0.000 2.821 683 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 683 T C 2.104 176.822 174.700 0.030 0.000 1.046 683 T CA 1.596 63.733 62.100 0.061 0.000 1.139 683 T CB 0.137 69.025 68.868 0.033 0.000 0.871 683 T HN 0.191 nan 8.240 nan 0.000 0.454 684 K N 1.331 121.726 120.400 -0.008 0.000 2.057 684 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 684 K C 2.208 178.820 176.600 0.020 0.000 1.049 684 K CA 1.718 57.995 56.287 -0.017 0.000 0.931 684 K CB -0.951 31.515 32.500 -0.058 0.000 0.714 684 K HN 0.173 nan 8.250 nan 0.000 0.440 685 T N 0.438 115.027 114.554 0.058 0.000 2.746 685 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 685 T C 1.800 176.461 174.700 -0.064 0.000 1.039 685 T CA 1.384 63.542 62.100 0.097 0.000 1.142 685 T CB -0.512 68.439 68.868 0.138 0.000 0.866 685 T HN 0.415 nan 8.240 nan 0.000 0.444 686 A N 1.277 124.072 122.820 -0.042 0.000 1.902 686 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 686 A C 2.331 179.899 177.584 -0.025 0.000 1.181 686 A CA 1.559 53.562 52.037 -0.057 0.000 0.623 686 A CB -0.690 18.428 19.000 0.196 0.000 0.818 686 A HN 0.450 nan 8.150 nan 0.000 0.443 687 M N -0.659 118.942 119.600 0.002 0.000 2.080 687 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 687 M C 1.629 177.891 176.300 -0.064 0.000 1.068 687 M CA 1.861 57.159 55.300 -0.004 0.000 1.109 687 M CB -0.489 32.101 32.600 -0.018 0.000 1.342 687 M HN 0.339 nan 8.290 nan 0.000 0.405 688 D N 0.420 120.743 120.400 -0.129 0.000 2.077 688 D HA -0.069 4.569 4.640 -0.002 0.000 0.196 688 D C 1.899 178.066 176.300 -0.222 0.000 0.986 688 D CA 1.295 55.173 54.000 -0.203 0.000 0.829 688 D CB -0.282 40.325 40.800 -0.323 0.000 0.983 688 D HN 0.311 nan 8.370 nan 0.000 0.453 689 I N -0.164 120.213 120.570 -0.323 0.000 2.286 689 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 689 I C 1.179 177.043 176.117 -0.422 0.000 1.115 689 I CA 0.924 61.945 61.300 -0.464 0.000 1.392 689 I CB 0.015 37.575 38.000 -0.734 0.000 1.065 689 I HN -0.074 nan 8.210 nan 0.000 0.418 690 F N 0.337 120.248 119.950 -0.065 0.000 2.664 690 F HA 0.194 4.720 4.527 -0.002 0.000 0.303 690 F C 0.718 176.499 175.800 -0.031 0.000 1.092 690 F CA -0.553 57.418 58.000 -0.048 0.000 1.305 690 F CB -0.759 38.203 39.000 -0.063 0.000 1.054 690 F HN 0.009 nan 8.300 nan 0.000 0.565 691 Q N 0.599 120.444 119.800 0.075 0.000 2.443 691 Q HA -0.127 4.211 4.340 -0.002 0.000 0.337 691 Q C -0.642 175.387 176.000 0.050 0.000 1.401 691 Q CA 0.534 56.357 55.803 0.034 0.000 0.943 691 Q CB -1.577 27.178 28.738 0.029 0.000 1.177 691 Q HN 0.337 nan 8.270 nan 0.000 0.394 692 V N -3.267 116.680 119.914 0.055 0.000 3.102 692 V HA 0.886 5.005 4.120 -0.002 0.000 0.312 692 V C 0.442 176.549 176.094 0.023 0.000 1.135 692 V CA -0.511 61.815 62.300 0.044 0.000 1.022 692 V CB 2.181 34.043 31.823 0.065 0.000 1.056 692 V HN 0.364 nan 8.190 nan 0.000 0.436 693 S N -0.252 115.456 115.700 0.014 0.000 2.632 693 S HA 0.266 4.734 4.470 -0.002 0.000 0.267 693 S C 0.995 175.601 174.600 0.010 0.000 1.276 693 S CA 0.592 58.795 58.200 0.004 0.000 0.998 693 S CB 1.041 64.241 63.200 0.001 0.000 0.953 693 S HN 1.123 nan 8.310 nan 0.000 0.547 694 E N 0.495 120.697 120.200 0.003 0.000 2.118 694 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 694 E C 0.888 177.494 176.600 0.010 0.000 0.992 694 E CA 1.691 58.096 56.400 0.007 0.000 0.804 694 E CB -0.261 29.439 29.700 -0.001 0.000 0.741 694 E HN 0.735 nan 8.360 nan 0.000 0.458 695 D N 0.392 120.795 120.400 0.006 0.000 2.219 695 D HA -0.124 4.514 4.640 -0.002 0.000 0.205 695 D C 1.214 177.517 176.300 0.006 0.000 0.970 695 D CA 0.916 54.919 54.000 0.004 0.000 0.851 695 D CB 0.008 40.809 40.800 0.001 0.000 0.943 695 D HN 0.404 nan 8.370 nan 0.000 0.488 696 E N -0.020 120.185 120.200 0.010 0.000 2.489 696 E HA 0.036 4.385 4.350 -0.002 0.000 0.193 696 E C 0.129 176.738 176.600 0.015 0.000 1.057 696 E CA -0.143 56.263 56.400 0.010 0.000 0.866 696 E CB 0.837 30.545 29.700 0.013 0.000 0.916 696 E HN -0.025 nan 8.360 nan 0.000 0.500 697 V N 2.975 122.905 119.914 0.027 0.000 2.439 697 V HA 0.009 4.128 4.120 -0.002 0.000 0.271 697 V C 0.714 176.820 176.094 0.020 0.000 1.040 697 V CA -0.020 62.304 62.300 0.041 0.000 1.002 697 V CB 0.519 32.378 31.823 0.059 0.000 1.000 697 V HN 0.216 nan 8.190 nan 0.000 0.477 698 T N 3.722 118.277 114.554 0.002 0.000 2.902 698 T HA 0.391 4.740 4.350 -0.002 0.000 0.280 698 T C -1.729 172.971 174.700 -0.001 0.000 0.992 698 T CA -1.974 60.120 62.100 -0.011 0.000 1.015 698 T CB 1.624 70.470 68.868 -0.036 0.000 1.044 698 T HN 0.367 nan 8.240 nan 0.000 0.520 699 P HA -0.111 nan 4.420 nan 0.000 0.215 699 P C 1.537 178.837 177.300 -0.001 0.000 1.153 699 P CA 0.983 64.085 63.100 0.003 0.000 0.853 699 P CB -0.052 31.646 31.700 -0.004 0.000 0.788 700 N N -0.839 117.849 118.700 -0.020 0.000 2.120 700 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 700 N C 1.662 177.152 175.510 -0.032 0.000 1.024 700 N CA 1.305 54.338 53.050 -0.029 0.000 0.852 700 N CB -0.272 38.186 38.487 -0.049 0.000 1.003 700 N HN 0.095 nan 8.380 nan 0.000 0.424 701 M N 0.291 119.857 119.600 -0.057 0.000 2.117 701 M HA -0.128 4.350 4.480 -0.002 0.000 0.262 701 M C 2.402 178.794 176.300 0.154 0.000 1.065 701 M CA 1.215 56.494 55.300 -0.034 0.000 1.114 701 M CB -0.211 32.358 32.600 -0.053 0.000 1.361 701 M HN 0.101 nan 8.290 nan 0.000 0.408 702 R N 0.358 120.918 120.500 0.100 0.000 2.092 702 R HA -0.142 4.197 4.340 -0.002 0.000 0.231 702 R C 2.328 178.676 176.300 0.080 0.000 1.119 702 R CA 1.449 57.618 56.100 0.114 0.000 0.970 702 R CB -0.176 30.179 30.300 0.092 0.000 0.864 702 R HN 0.299 nan 8.270 nan 0.000 0.440 703 R N 0.420 120.946 120.500 0.044 0.000 2.081 703 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 703 R C 2.045 178.358 176.300 0.023 0.000 1.131 703 R CA 1.760 57.865 56.100 0.009 0.000 0.960 703 R CB -0.067 30.233 30.300 -0.000 0.000 0.856 703 R HN 0.373 nan 8.270 nan 0.000 0.436 704 Q N -0.453 119.388 119.800 0.069 0.000 2.123 704 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 704 Q C 2.099 178.143 176.000 0.075 0.000 0.966 704 Q CA 1.298 57.163 55.803 0.103 0.000 0.845 704 Q CB 0.026 28.850 28.738 0.144 0.000 0.907 704 Q HN 0.440 nan 8.270 nan 0.000 0.439 705 A N 1.634 124.510 122.820 0.093 0.000 1.930 705 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 705 A C 2.030 179.639 177.584 0.042 0.000 1.175 705 A CA 1.436 53.487 52.037 0.023 0.000 0.627 705 A CB -0.348 18.684 19.000 0.054 0.000 0.815 705 A HN 0.201 nan 8.150 nan 0.000 0.443 706 K N -0.123 120.268 120.400 -0.016 0.000 2.026 706 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 706 K C 2.152 178.786 176.600 0.056 0.000 1.048 706 K CA 1.307 57.458 56.287 -0.226 0.000 0.929 706 K CB -0.361 31.918 32.500 -0.369 0.000 0.713 706 K HN 0.338 nan 8.250 nan 0.000 0.439 707 A N 0.687 123.525 122.820 0.030 0.000 1.933 707 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 707 A C 2.235 179.870 177.584 0.085 0.000 1.175 707 A CA 1.676 53.743 52.037 0.049 0.000 0.628 707 A CB -0.612 18.401 19.000 0.021 0.000 0.814 707 A HN 0.199 nan 8.150 nan 0.000 0.444 708 V N 0.507 120.451 119.914 0.050 0.000 2.343 708 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 708 V C 2.197 178.218 176.094 -0.122 0.000 1.051 708 V CA 2.279 64.566 62.300 -0.021 0.000 1.036 708 V CB -1.154 30.646 31.823 -0.039 0.000 0.654 708 V HN 0.656 nan 8.190 nan 0.000 0.451 709 N N -0.404 118.265 118.700 -0.052 0.000 2.069 709 N HA -0.183 4.556 4.740 -0.002 0.000 0.191 709 N C 1.810 177.238 175.510 -0.136 0.000 1.031 709 N CA 1.577 54.555 53.050 -0.121 0.000 0.852 709 N CB -0.260 38.243 38.487 0.026 0.000 1.018 709 N HN 0.386 nan 8.380 nan 0.000 0.423 710 F N 0.763 120.671 119.950 -0.071 0.000 2.134 710 F HA -0.070 4.455 4.527 -0.002 0.000 0.299 710 F C 2.556 178.330 175.800 -0.043 0.000 1.097 710 F CA 1.227 59.198 58.000 -0.048 0.000 1.264 710 F CB -0.784 38.168 39.000 -0.079 0.000 1.001 710 F HN 0.092 nan 8.300 nan 0.000 0.479 711 G N 0.260 109.121 108.800 0.100 0.000 2.418 711 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.217 711 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.217 711 G C 1.690 176.617 174.900 0.045 0.000 1.158 711 G CA 0.780 45.918 45.100 0.062 0.000 0.771 711 G HN 0.173 nan 8.290 nan 0.000 0.545 712 I N 0.953 121.437 120.570 -0.144 0.000 2.179 712 I HA -0.112 4.057 4.170 -0.002 0.000 0.242 712 I C 2.967 179.072 176.117 -0.020 0.000 1.088 712 I CA 0.755 61.925 61.300 -0.217 0.000 1.357 712 I CB -1.139 36.446 38.000 -0.691 0.000 1.051 712 I HN 0.032 nan 8.210 nan 0.000 0.409 713 V N -0.003 119.899 119.914 -0.020 0.000 2.407 713 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 713 V C 2.359 178.533 176.094 0.134 0.000 1.055 713 V CA 1.561 63.885 62.300 0.040 0.000 1.049 713 V CB -0.888 30.929 31.823 -0.011 0.000 0.662 713 V HN 0.380 nan 8.190 nan 0.000 0.455 714 Y N 1.435 121.751 120.300 0.027 0.000 2.509 714 Y HA 0.216 4.765 4.550 -0.002 0.000 0.293 714 Y C 1.721 177.637 175.900 0.027 0.000 1.133 714 Y CA 0.677 58.801 58.100 0.041 0.000 1.283 714 Y CB -0.203 38.295 38.460 0.063 0.000 1.001 714 Y HN 0.328 nan 8.280 nan 0.000 0.555 715 G N 1.595 110.477 108.800 0.137 0.000 2.198 715 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 715 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 715 G C 0.268 175.240 174.900 0.120 0.000 1.042 715 G CA 0.328 45.470 45.100 0.071 0.000 0.791 715 G HN 0.504 nan 8.290 nan 0.000 0.502 716 I N 1.213 121.954 120.570 0.285 0.000 2.836 716 I HA 0.349 4.518 4.170 -0.002 0.000 0.285 716 I C 1.375 177.620 176.117 0.214 0.000 1.174 716 I CA 0.484 61.988 61.300 0.341 0.000 1.405 716 I CB 0.705 38.885 38.000 0.300 0.000 1.385 716 I HN 0.499 nan 8.210 nan 0.000 0.594 717 S N 3.469 119.301 115.700 0.222 0.000 2.693 717 S HA 0.174 4.642 4.470 -0.002 0.000 0.276 717 S C 0.742 175.439 174.600 0.162 0.000 1.192 717 S CA -0.307 58.018 58.200 0.208 0.000 0.994 717 S CB 1.442 64.810 63.200 0.279 0.000 1.012 717 S HN 0.714 nan 8.310 nan 0.000 0.550 718 D N 0.488 120.949 120.400 0.102 0.000 2.149 718 D HA -0.220 4.418 4.640 -0.002 0.000 0.198 718 D C 1.371 177.647 176.300 -0.040 0.000 0.990 718 D CA 1.584 55.576 54.000 -0.014 0.000 0.839 718 D CB -0.769 39.959 40.800 -0.121 0.000 0.948 718 D HN 0.643 nan 8.370 nan 0.000 0.460 719 Y N 1.328 121.686 120.300 0.097 0.000 2.242 719 Y HA 0.104 4.653 4.550 -0.002 0.000 0.291 719 Y C 2.870 178.821 175.900 0.085 0.000 1.137 719 Y CA 1.313 59.464 58.100 0.085 0.000 1.181 719 Y CB -0.671 37.852 38.460 0.104 0.000 0.989 719 Y HN 0.149 nan 8.280 nan 0.000 0.527 720 G N -0.522 108.435 108.800 0.262 0.000 2.402 720 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 720 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 720 G C 1.648 176.614 174.900 0.111 0.000 1.162 720 G CA 0.906 46.118 45.100 0.187 0.000 0.777 720 G HN 0.334 nan 8.290 nan 0.000 0.539 721 L N 1.430 122.711 121.223 0.098 0.000 2.056 721 L HA 0.187 4.526 4.340 -0.002 0.000 0.207 721 L C 3.055 179.960 176.870 0.058 0.000 1.078 721 L CA 2.037 56.918 54.840 0.068 0.000 0.749 721 L CB -0.739 41.366 42.059 0.077 0.000 0.901 721 L HN 0.231 nan 8.230 nan 0.000 0.433 722 A N -0.795 122.052 122.820 0.046 0.000 1.908 722 A HA -0.323 3.995 4.320 -0.002 0.000 0.218 722 A C 2.298 179.916 177.584 0.057 0.000 1.181 722 A CA 1.997 54.049 52.037 0.026 0.000 0.627 722 A CB -0.740 18.270 19.000 0.016 0.000 0.818 722 A HN 0.670 nan 8.150 nan 0.000 0.445 723 Q N -0.202 119.649 119.800 0.086 0.000 2.079 723 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 723 Q C 1.684 177.712 176.000 0.046 0.000 0.974 723 Q CA 1.891 57.740 55.803 0.077 0.000 0.840 723 Q CB -0.207 28.587 28.738 0.094 0.000 0.898 723 Q HN 0.602 nan 8.270 nan 0.000 0.430 724 N N 0.099 118.818 118.700 0.032 0.000 2.142 724 N HA -0.086 4.653 4.740 -0.002 0.000 0.186 724 N C 1.246 176.766 175.510 0.017 0.000 1.023 724 N CA 1.134 54.186 53.050 0.002 0.000 0.852 724 N CB -0.044 38.426 38.487 -0.028 0.000 0.998 724 N HN 0.313 nan 8.380 nan 0.000 0.424 725 L N 0.050 121.300 121.223 0.045 0.000 2.592 725 L HA 0.124 4.463 4.340 -0.002 0.000 0.227 725 L C 0.129 177.029 176.870 0.050 0.000 1.127 725 L CA -0.100 54.779 54.840 0.066 0.000 0.884 725 L CB -0.355 41.783 42.059 0.132 0.000 1.065 725 L HN 0.139 nan 8.230 nan 0.000 0.457 726 N N 1.514 120.237 118.700 0.038 0.000 2.714 726 N HA -0.214 4.524 4.740 -0.002 0.000 0.253 726 N C -0.522 175.001 175.510 0.023 0.000 1.024 726 N CA 0.816 53.886 53.050 0.033 0.000 0.726 726 N CB -1.026 37.478 38.487 0.029 0.000 0.908 726 N HN 0.602 nan 8.380 nan 0.000 0.542 727 I N -4.135 116.440 120.570 0.009 0.000 3.457 727 I HA 0.662 4.830 4.170 -0.002 0.000 0.307 727 I C 0.579 176.676 176.117 -0.033 0.000 1.138 727 I CA -0.945 60.340 61.300 -0.026 0.000 0.974 727 I CB 1.588 39.543 38.000 -0.075 0.000 1.324 727 I HN 0.136 nan 8.210 nan 0.000 0.485 728 S N 0.881 116.542 115.700 -0.065 0.000 2.632 728 S HA 0.335 4.804 4.470 -0.002 0.000 0.267 728 S C 0.989 175.524 174.600 -0.108 0.000 1.276 728 S CA -0.474 57.693 58.200 -0.055 0.000 0.998 728 S CB 1.520 64.688 63.200 -0.053 0.000 0.953 728 S HN 0.882 nan 8.310 nan 0.000 0.547 729 R N 0.977 121.403 120.500 -0.123 0.000 2.096 729 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 729 R C 2.149 178.306 176.300 -0.238 0.000 1.127 729 R CA 1.688 57.621 56.100 -0.279 0.000 0.968 729 R CB -0.481 29.470 30.300 -0.582 0.000 0.861 729 R HN 0.858 nan 8.270 nan 0.000 0.440 730 K N 0.568 120.868 120.400 -0.167 0.000 2.097 730 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 730 K C 1.671 178.178 176.600 -0.155 0.000 1.050 730 K CA 1.577 57.786 56.287 -0.130 0.000 0.938 730 K CB 0.061 32.512 32.500 -0.082 0.000 0.718 730 K HN 0.265 nan 8.250 nan 0.000 0.442 731 E N -0.003 120.073 120.200 -0.207 0.000 2.072 731 E HA -0.146 4.202 4.350 -0.002 0.000 0.191 731 E C 1.931 178.182 176.600 -0.582 0.000 0.985 731 E CA 1.063 57.252 56.400 -0.351 0.000 0.801 731 E CB -0.068 29.425 29.700 -0.346 0.000 0.750 731 E HN 0.415 nan 8.360 nan 0.000 0.452 732 A N 1.322 123.890 122.820 -0.419 0.000 1.898 732 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 732 A C 2.370 179.878 177.584 -0.127 0.000 1.181 732 A CA 1.597 53.450 52.037 -0.306 0.000 0.620 732 A CB -0.642 18.276 19.000 -0.138 0.000 0.819 732 A HN 0.295 nan 8.150 nan 0.000 0.442 733 A N -0.296 122.455 122.820 -0.114 0.000 1.933 733 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 733 A C 1.906 179.511 177.584 0.036 0.000 1.175 733 A CA 1.821 53.843 52.037 -0.026 0.000 0.628 733 A CB -0.512 18.457 19.000 -0.052 0.000 0.814 733 A HN 0.620 nan 8.150 nan 0.000 0.444 734 E N -1.104 119.095 120.200 -0.003 0.000 2.110 734 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 734 E C 1.677 178.429 176.600 0.253 0.000 0.988 734 E CA 1.168 57.621 56.400 0.088 0.000 0.804 734 E CB -0.217 29.512 29.700 0.048 0.000 0.745 734 E HN 0.615 nan 8.360 nan 0.000 0.458 735 F N 0.486 120.475 119.950 0.065 0.000 2.102 735 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 735 F C 2.127 177.941 175.800 0.024 0.000 1.105 735 F CA 0.862 58.895 58.000 0.054 0.000 1.239 735 F CB -0.810 38.231 39.000 0.068 0.000 0.991 735 F HN 0.047 nan 8.300 nan 0.000 0.474 736 I N -0.114 120.587 120.570 0.218 0.000 2.286 736 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 736 I C 2.459 178.641 176.117 0.108 0.000 1.115 736 I CA 1.520 62.855 61.300 0.059 0.000 1.392 736 I CB -0.455 37.584 38.000 0.064 0.000 1.065 736 I HN 0.172 nan 8.210 nan 0.000 0.418 737 E N 1.335 121.650 120.200 0.192 0.000 2.072 737 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 737 E C 2.358 179.069 176.600 0.185 0.000 0.985 737 E CA 0.997 57.535 56.400 0.229 0.000 0.801 737 E CB 0.073 29.875 29.700 0.172 0.000 0.750 737 E HN 0.375 nan 8.360 nan 0.000 0.452 738 R N -0.714 119.871 120.500 0.142 0.000 2.092 738 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 738 R C 2.292 178.609 176.300 0.027 0.000 1.119 738 R CA 1.491 57.633 56.100 0.069 0.000 0.970 738 R CB -0.431 29.896 30.300 0.046 0.000 0.864 738 R HN 0.311 nan 8.270 nan 0.000 0.440 739 Y N 0.285 120.555 120.300 -0.050 0.000 2.114 739 Y HA -0.230 4.318 4.550 -0.002 0.000 0.284 739 Y C 1.661 177.598 175.900 0.061 0.000 1.143 739 Y CA 1.553 59.627 58.100 -0.044 0.000 1.135 739 Y CB -0.237 38.083 38.460 -0.234 0.000 0.980 739 Y HN -0.100 nan 8.280 nan 0.000 0.499 740 F N 0.746 120.895 119.950 0.332 0.000 2.365 740 F HA -0.087 4.438 4.527 -0.002 0.000 0.300 740 F C 2.228 178.068 175.800 0.066 0.000 1.090 740 F CA 1.351 59.494 58.000 0.238 0.000 1.408 740 F CB -0.663 38.473 39.000 0.226 0.000 1.060 740 F HN 0.185 nan 8.300 nan 0.000 0.534 741 E N -0.763 119.535 120.200 0.165 0.000 2.107 741 E HA -0.107 4.241 4.350 -0.002 0.000 0.191 741 E C 2.245 178.781 176.600 -0.107 0.000 0.982 741 E CA 1.214 57.638 56.400 0.039 0.000 0.809 741 E CB -0.103 29.609 29.700 0.020 0.000 0.756 741 E HN 0.149 nan 8.360 nan 0.000 0.459 742 S N -0.199 115.342 115.700 -0.265 0.000 2.470 742 S HA 0.043 4.512 4.470 -0.002 0.000 0.225 742 S C 0.106 174.162 174.600 -0.906 0.000 1.006 742 S CA 0.487 58.318 58.200 -0.617 0.000 0.934 742 S CB 0.189 62.882 63.200 -0.846 0.000 0.778 742 S HN 0.107 nan 8.310 nan 0.000 0.517 743 F N 1.504 121.307 119.950 -0.246 0.000 2.523 743 F HA 0.359 4.885 4.527 -0.002 0.000 0.322 743 F C -1.879 173.960 175.800 0.066 0.000 1.361 743 F CA -2.366 55.540 58.000 -0.157 0.000 1.151 743 F CB 1.126 39.904 39.000 -0.369 0.000 1.391 743 F HN -0.027 nan 8.300 nan 0.000 0.566 744 P HA -0.148 nan 4.420 nan 0.000 0.218 744 P C 1.762 179.152 177.300 0.150 0.000 1.148 744 P CA 1.567 64.747 63.100 0.133 0.000 0.822 744 P CB 0.318 32.049 31.700 0.051 0.000 0.784 745 G N 0.227 109.122 108.800 0.159 0.000 2.402 745 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.216 745 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.216 745 G C 1.732 176.762 174.900 0.217 0.000 1.162 745 G CA 0.615 45.805 45.100 0.151 0.000 0.777 745 G HN 0.178 nan 8.290 nan 0.000 0.539 746 V N 0.693 120.793 119.914 0.309 0.000 2.358 746 V HA -0.130 3.988 4.120 -0.002 0.000 0.246 746 V C 2.675 179.020 176.094 0.419 0.000 1.047 746 V CA 2.094 64.640 62.300 0.409 0.000 1.035 746 V CB -0.339 31.805 31.823 0.534 0.000 0.658 746 V HN 0.370 nan 8.190 nan 0.000 0.452 747 K N 0.563 121.173 120.400 0.349 0.000 2.009 747 K HA -0.257 4.061 4.320 -0.002 0.000 0.210 747 K C 2.431 178.947 176.600 -0.140 0.000 1.049 747 K CA 2.101 58.291 56.287 -0.162 0.000 0.929 747 K CB -0.222 32.216 32.500 -0.102 0.000 0.714 747 K HN 0.415 nan 8.250 nan 0.000 0.440 748 R N -0.248 120.251 120.500 -0.001 0.000 2.105 748 R HA -0.221 4.118 4.340 -0.002 0.000 0.239 748 R C 2.347 178.645 176.300 -0.004 0.000 1.135 748 R CA 1.778 57.870 56.100 -0.013 0.000 0.967 748 R CB -0.653 29.663 30.300 0.026 0.000 0.861 748 R HN 0.357 nan 8.270 nan 0.000 0.442 749 Y N 0.886 121.181 120.300 -0.009 0.000 2.145 749 Y HA -0.168 4.381 4.550 -0.002 0.000 0.286 749 Y C 2.097 177.984 175.900 -0.021 0.000 1.145 749 Y CA 1.781 59.879 58.100 -0.004 0.000 1.148 749 Y CB -0.085 38.394 38.460 0.032 0.000 0.981 749 Y HN 0.013 nan 8.280 nan 0.000 0.507 750 M N 0.463 119.973 119.600 -0.150 0.000 2.159 750 M HA -0.177 4.301 4.480 -0.002 0.000 0.263 750 M C 1.975 178.106 176.300 -0.281 0.000 1.063 750 M CA 1.660 56.817 55.300 -0.238 0.000 1.110 750 M CB -1.048 31.543 32.600 -0.015 0.000 1.374 750 M HN 0.435 nan 8.290 nan 0.000 0.411 751 E N 0.215 120.269 120.200 -0.244 0.000 2.028 751 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 751 E C 1.830 178.313 176.600 -0.195 0.000 0.988 751 E CA 1.041 57.323 56.400 -0.197 0.000 0.799 751 E CB -0.061 29.539 29.700 -0.167 0.000 0.755 751 E HN 0.464 nan 8.360 nan 0.000 0.447 752 N N 0.852 119.428 118.700 -0.208 0.000 2.166 752 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 752 N C 1.775 177.137 175.510 -0.247 0.000 1.019 752 N CA 0.643 53.579 53.050 -0.190 0.000 0.856 752 N CB -0.214 38.188 38.487 -0.142 0.000 0.993 752 N HN 0.108 nan 8.380 nan 0.000 0.426 753 I N 0.580 120.905 120.570 -0.409 0.000 2.394 753 I HA -0.136 4.033 4.170 -0.002 0.000 0.251 753 I C 1.789 177.752 176.117 -0.257 0.000 1.136 753 I CA 0.751 61.810 61.300 -0.400 0.000 1.425 753 I CB -0.171 37.409 38.000 -0.700 0.000 1.079 753 I HN -0.146 nan 8.210 nan 0.000 0.425 754 V N 0.399 120.176 119.914 -0.228 0.000 2.427 754 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 754 V C 2.455 178.473 176.094 -0.126 0.000 1.051 754 V CA 1.488 63.696 62.300 -0.153 0.000 1.048 754 V CB -0.711 31.037 31.823 -0.126 0.000 0.666 754 V HN 0.428 nan 8.190 nan 0.000 0.456 755 Q N -0.251 119.473 119.800 -0.127 0.000 2.172 755 Q HA -0.164 4.175 4.340 -0.002 0.000 0.200 755 Q C 2.167 178.101 176.000 -0.111 0.000 0.964 755 Q CA 1.380 57.123 55.803 -0.100 0.000 0.855 755 Q CB -0.258 28.427 28.738 -0.089 0.000 0.918 755 Q HN 0.809 nan 8.270 nan 0.000 0.444 756 E N 0.512 120.628 120.200 -0.139 0.000 2.106 756 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 756 E C 1.774 178.262 176.600 -0.186 0.000 0.984 756 E CA 0.878 57.183 56.400 -0.157 0.000 0.806 756 E CB 0.068 29.666 29.700 -0.170 0.000 0.750 756 E HN 0.251 nan 8.360 nan 0.000 0.458 757 A N 1.235 123.954 122.820 -0.169 0.000 1.933 757 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 757 A C 2.042 179.562 177.584 -0.107 0.000 1.175 757 A CA 1.550 53.494 52.037 -0.155 0.000 0.628 757 A CB -0.295 18.638 19.000 -0.113 0.000 0.814 757 A HN 0.151 nan 8.150 nan 0.000 0.444 758 K N -0.945 119.403 120.400 -0.087 0.000 2.103 758 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 758 K C 2.419 178.988 176.600 -0.052 0.000 1.052 758 K CA 1.231 57.487 56.287 -0.053 0.000 0.945 758 K CB -0.091 32.381 32.500 -0.047 0.000 0.722 758 K HN 0.537 nan 8.250 nan 0.000 0.443 759 Q N 1.242 120.996 119.800 -0.078 0.000 2.049 759 Q HA -0.120 4.219 4.340 -0.002 0.000 0.198 759 Q C 1.446 177.401 176.000 -0.075 0.000 0.971 759 Q CA 1.576 57.337 55.803 -0.069 0.000 0.833 759 Q CB 0.285 28.975 28.738 -0.080 0.000 0.896 759 Q HN 0.209 nan 8.270 nan 0.000 0.434 760 K N -1.585 118.723 120.400 -0.153 0.000 2.284 760 K HA 0.103 4.421 4.320 -0.002 0.000 0.198 760 K C 1.128 177.690 176.600 -0.065 0.000 1.048 760 K CA 0.651 56.817 56.287 -0.202 0.000 0.987 760 K CB 0.551 32.709 32.500 -0.569 0.000 0.800 760 K HN 0.410 nan 8.250 nan 0.000 0.486 761 G N 1.112 109.885 108.800 -0.044 0.000 2.194 761 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.236 761 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.236 761 G C -0.120 174.930 174.900 0.250 0.000 0.987 761 G CA 0.566 45.762 45.100 0.159 0.000 0.635 761 G HN 0.385 nan 8.290 nan 0.000 0.520 762 Y N -1.899 118.386 120.300 -0.025 0.000 2.725 762 Y HA 0.756 5.305 4.550 -0.002 0.000 0.333 762 Y C -0.322 175.492 175.900 -0.143 0.000 1.242 762 Y CA -1.272 56.730 58.100 -0.165 0.000 1.059 762 Y CB 0.883 39.027 38.460 -0.527 0.000 1.306 762 Y HN 1.010 nan 8.280 nan 0.000 0.454 763 V N -0.951 118.942 119.914 -0.034 0.000 3.074 763 V HA 1.002 5.120 4.120 -0.002 0.000 0.314 763 V C -0.457 175.682 176.094 0.075 0.000 1.117 763 V CA -0.226 62.038 62.300 -0.059 0.000 1.014 763 V CB 1.325 33.117 31.823 -0.051 0.000 1.057 763 V HN 1.411 nan 8.190 nan 0.000 0.438 764 T N -0.816 113.776 114.554 0.063 0.000 2.901 764 T HA 0.813 5.162 4.350 -0.002 0.000 0.293 764 T C 0.006 174.749 174.700 0.072 0.000 1.084 764 T CA 0.026 62.174 62.100 0.081 0.000 1.008 764 T CB 1.720 70.653 68.868 0.108 0.000 1.170 764 T HN 1.525 nan 8.240 nan 0.000 0.509 765 T N -0.478 114.120 114.554 0.074 0.000 2.910 765 T HA 0.497 4.845 4.350 -0.002 0.000 0.279 765 T C 1.301 176.062 174.700 0.102 0.000 0.989 765 T CA -0.876 61.264 62.100 0.068 0.000 0.968 765 T CB 0.796 69.686 68.868 0.036 0.000 1.135 765 T HN 0.417 nan 8.240 nan 0.000 0.562 766 L N 0.036 121.296 121.223 0.063 0.000 2.021 766 L HA 0.031 4.369 4.340 -0.002 0.000 0.215 766 L C 2.052 178.943 176.870 0.036 0.000 1.074 766 L CA 1.785 56.659 54.840 0.056 0.000 0.760 766 L CB -0.723 41.328 42.059 -0.013 0.000 0.889 766 L HN 0.665 nan 8.230 nan 0.000 0.433 767 L N -1.291 119.918 121.223 -0.023 0.000 2.653 767 L HA 0.086 4.425 4.340 -0.002 0.000 0.232 767 L C 0.216 177.026 176.870 -0.099 0.000 1.169 767 L CA 0.106 54.854 54.840 -0.154 0.000 0.951 767 L CB -0.757 41.234 42.059 -0.115 0.000 1.181 767 L HN 0.519 nan 8.230 nan 0.000 0.460 768 H N -1.955 117.115 119.070 -0.000 0.000 3.132 768 H HA -0.155 4.400 4.556 -0.002 0.000 0.237 768 H C 1.075 176.385 175.328 -0.029 0.000 1.189 768 H CA -0.034 56.012 56.048 -0.004 0.000 1.129 768 H CB -0.809 28.952 29.762 -0.002 0.000 1.225 768 H HN 0.407 nan 8.280 nan 0.000 0.323 769 R N 1.724 122.270 120.500 0.076 0.000 2.694 769 R HA 0.366 4.705 4.340 -0.002 0.000 0.268 769 R C -0.040 176.237 176.300 -0.038 0.000 1.061 769 R CA 0.123 56.217 56.100 -0.010 0.000 1.133 769 R CB 0.674 30.960 30.300 -0.023 0.000 1.020 769 R HN 0.213 nan 8.270 nan 0.000 0.475 770 R N 1.850 122.277 120.500 -0.123 0.000 2.807 770 R HA 0.407 4.746 4.340 -0.002 0.000 0.276 770 R C -0.833 175.339 176.300 -0.213 0.000 0.979 770 R CA -1.010 54.973 56.100 -0.196 0.000 0.928 770 R CB 2.182 32.201 30.300 -0.469 0.000 1.191 770 R HN 0.504 nan 8.270 nan 0.000 0.471 771 R N 2.180 122.564 120.500 -0.193 0.000 2.502 771 R HA 0.264 4.602 4.340 -0.002 0.000 0.298 771 R C -1.439 174.788 176.300 -0.123 0.000 1.018 771 R CA -0.527 55.505 56.100 -0.114 0.000 0.899 771 R CB 0.872 31.155 30.300 -0.029 0.000 1.181 771 R HN 0.530 nan 8.270 nan 0.000 0.444 772 Y N 3.956 124.308 120.300 0.086 0.000 2.309 772 Y HA 0.255 4.804 4.550 -0.001 0.000 0.327 772 Y C 0.480 176.435 175.900 0.093 0.000 1.172 772 Y CA -0.240 57.930 58.100 0.118 0.000 1.280 772 Y CB 1.162 39.663 38.460 0.069 0.000 1.234 772 Y HN 0.434 nan 8.280 nan 0.000 0.512 773 L N 5.975 127.339 121.223 0.235 0.000 2.732 773 L HA 0.257 4.596 4.340 -0.002 0.000 0.246 773 L C -1.687 175.260 176.870 0.129 0.000 1.407 773 L CA -1.296 53.633 54.840 0.148 0.000 0.861 773 L CB 0.869 42.977 42.059 0.082 0.000 1.161 773 L HN 0.516 nan 8.230 nan 0.000 0.510 774 P HA -0.170 nan 4.420 nan 0.000 0.218 774 P C 0.567 177.907 177.300 0.066 0.000 1.148 774 P CA 1.185 64.339 63.100 0.089 0.000 0.822 774 P CB 0.413 32.155 31.700 0.070 0.000 0.784 775 D N -0.437 120.007 120.400 0.073 0.000 2.310 775 D HA -0.068 4.570 4.640 -0.002 0.000 0.212 775 D C 1.856 178.185 176.300 0.048 0.000 0.965 775 D CA 0.310 54.345 54.000 0.058 0.000 0.879 775 D CB -0.827 40.016 40.800 0.072 0.000 0.921 775 D HN 0.222 nan 8.370 nan 0.000 0.510 776 I N 0.892 121.492 120.570 0.049 0.000 2.530 776 I HA -0.239 3.930 4.170 -0.002 0.000 0.257 776 I C 1.613 177.739 176.117 0.015 0.000 1.179 776 I CA 1.241 62.556 61.300 0.025 0.000 1.440 776 I CB 0.051 38.060 38.000 0.015 0.000 1.087 776 I HN 0.056 nan 8.210 nan 0.000 0.440 777 T N -2.793 111.774 114.554 0.022 0.000 3.107 777 T HA 0.076 4.425 4.350 -0.002 0.000 0.249 777 T C 1.014 175.727 174.700 0.021 0.000 1.096 777 T CA 0.073 62.184 62.100 0.019 0.000 1.012 777 T CB -0.261 68.619 68.868 0.020 0.000 0.977 777 T HN 0.231 nan 8.240 nan 0.000 0.527 778 S N 1.678 117.391 115.700 0.022 0.000 2.558 778 S HA 0.055 4.524 4.470 -0.002 0.000 0.288 778 S C 1.436 176.055 174.600 0.031 0.000 1.318 778 S CA -0.625 57.589 58.200 0.023 0.000 1.056 778 S CB 0.454 63.666 63.200 0.020 0.000 0.853 778 S HN 0.647 nan 8.310 nan 0.000 0.505 779 R N 3.069 123.592 120.500 0.038 0.000 2.297 779 R HA 0.154 4.493 4.340 -0.002 0.000 0.197 779 R C 0.679 177.025 176.300 0.076 0.000 0.943 779 R CA -0.122 56.011 56.100 0.054 0.000 1.038 779 R CB -0.396 29.933 30.300 0.047 0.000 0.957 779 R HN 0.512 nan 8.270 nan 0.000 0.484 780 N N 1.391 120.130 118.700 0.064 0.000 2.442 780 N HA -0.069 4.669 4.740 -0.002 0.000 0.265 780 N C 0.158 175.734 175.510 0.110 0.000 1.138 780 N CA -0.149 52.954 53.050 0.088 0.000 0.956 780 N CB 0.585 39.106 38.487 0.056 0.000 1.067 780 N HN 0.023 nan 8.380 nan 0.000 0.474 781 F N 5.620 125.591 119.950 0.035 0.000 2.095 781 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 781 F C 1.728 177.566 175.800 0.063 0.000 1.104 781 F CA 1.617 59.646 58.000 0.048 0.000 1.232 781 F CB -0.039 38.987 39.000 0.044 0.000 0.987 781 F HN 0.546 nan 8.300 nan 0.000 0.475 782 N N 0.289 119.046 118.700 0.095 0.000 2.142 782 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 782 N C 2.068 177.569 175.510 -0.015 0.000 1.023 782 N CA 1.646 54.710 53.050 0.022 0.000 0.852 782 N CB -0.749 37.803 38.487 0.109 0.000 0.998 782 N HN 0.252 nan 8.380 nan 0.000 0.424 783 V N 1.603 121.514 119.914 -0.006 0.000 2.295 783 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 783 V C 2.583 178.688 176.094 0.020 0.000 1.049 783 V CA 1.610 63.908 62.300 -0.003 0.000 1.024 783 V CB -0.451 31.367 31.823 -0.009 0.000 0.648 783 V HN 0.330 nan 8.190 nan 0.000 0.447 784 R N 0.085 120.562 120.500 -0.039 0.000 2.081 784 R HA -0.150 4.188 4.340 -0.002 0.000 0.235 784 R C 2.404 178.642 176.300 -0.104 0.000 1.131 784 R CA 2.013 58.079 56.100 -0.056 0.000 0.960 784 R CB -0.374 29.884 30.300 -0.070 0.000 0.856 784 R HN 0.491 nan 8.270 nan 0.000 0.436 785 S N 0.577 116.126 115.700 -0.252 0.000 2.368 785 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 785 S C 1.452 176.001 174.600 -0.085 0.000 1.030 785 S CA 1.418 59.454 58.200 -0.273 0.000 0.999 785 S CB -0.471 62.407 63.200 -0.536 0.000 0.844 785 S HN 0.413 nan 8.310 nan 0.000 0.459 786 F N 2.542 122.408 119.950 -0.141 0.000 2.091 786 F HA -0.215 4.310 4.527 -0.002 0.000 0.299 786 F C 2.355 178.111 175.800 -0.073 0.000 1.103 786 F CA 1.293 59.243 58.000 -0.082 0.000 1.228 786 F CB -0.673 38.298 39.000 -0.049 0.000 0.984 786 F HN 0.185 nan 8.300 nan 0.000 0.477 787 A N -0.131 122.785 122.820 0.161 0.000 1.902 787 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 787 A C 2.129 179.681 177.584 -0.055 0.000 1.181 787 A CA 1.840 53.918 52.037 0.069 0.000 0.623 787 A CB -0.896 18.160 19.000 0.092 0.000 0.818 787 A HN 0.562 nan 8.150 nan 0.000 0.443 788 E N -0.926 119.233 120.200 -0.069 0.000 2.150 788 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 788 E C 2.254 178.782 176.600 -0.120 0.000 0.985 788 E CA 1.158 57.505 56.400 -0.089 0.000 0.814 788 E CB -0.136 29.514 29.700 -0.083 0.000 0.752 788 E HN 0.650 nan 8.360 nan 0.000 0.466 789 R N 0.384 120.782 120.500 -0.170 0.000 2.075 789 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 789 R C 2.068 178.212 176.300 -0.260 0.000 1.126 789 R CA 1.279 57.244 56.100 -0.225 0.000 0.963 789 R CB 0.029 30.134 30.300 -0.325 0.000 0.858 789 R HN 0.042 nan 8.270 nan 0.000 0.435 790 M N 0.374 119.796 119.600 -0.297 0.000 2.229 790 M HA 0.030 4.509 4.480 -0.002 0.000 0.264 790 M C 2.285 178.512 176.300 -0.121 0.000 1.063 790 M CA 1.501 56.660 55.300 -0.234 0.000 1.114 790 M CB -1.085 31.386 32.600 -0.216 0.000 1.387 790 M HN 0.360 nan 8.290 nan 0.000 0.420 791 A N -0.285 122.473 122.820 -0.103 0.000 1.930 791 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 791 A C 2.277 179.822 177.584 -0.066 0.000 1.175 791 A CA 1.429 53.417 52.037 -0.082 0.000 0.627 791 A CB -0.461 18.480 19.000 -0.098 0.000 0.815 791 A HN 0.467 nan 8.150 nan 0.000 0.443 792 M N -1.005 118.555 119.600 -0.066 0.000 2.160 792 M HA -0.076 4.402 4.480 -0.002 0.000 0.264 792 M C 2.231 178.586 176.300 0.092 0.000 1.073 792 M CA 1.474 56.780 55.300 0.011 0.000 1.142 792 M CB -0.369 32.236 32.600 0.009 0.000 1.358 792 M HN 0.608 nan 8.290 nan 0.000 0.422 793 N N -0.424 118.271 118.700 -0.008 0.000 2.290 793 N HA -0.100 4.639 4.740 -0.002 0.000 0.179 793 N C 1.404 176.917 175.510 0.005 0.000 1.016 793 N CA 1.416 54.459 53.050 -0.013 0.000 0.871 793 N CB 0.163 38.575 38.487 -0.125 0.000 0.987 793 N HN 0.191 nan 8.380 nan 0.000 0.431 794 T N 1.740 116.286 114.554 -0.013 0.000 2.684 794 T HA -0.057 4.292 4.350 -0.002 0.000 0.267 794 T C -1.031 173.686 174.700 0.029 0.000 1.036 794 T CA 1.295 63.397 62.100 0.003 0.000 1.148 794 T CB -1.027 67.835 68.868 -0.011 0.000 0.863 794 T HN 0.381 nan 8.240 nan 0.000 0.436 795 P HA 0.025 nan 4.420 nan 0.000 0.219 795 P C 1.265 178.588 177.300 0.038 0.000 1.146 795 P CA 0.882 64.026 63.100 0.073 0.000 0.808 795 P CB -0.148 31.642 31.700 0.150 0.000 0.779 796 I N -1.137 119.451 120.570 0.029 0.000 2.206 796 I HA -0.200 3.969 4.170 -0.002 0.000 0.239 796 I C 2.624 178.732 176.117 -0.016 0.000 1.078 796 I CA 1.306 62.594 61.300 -0.020 0.000 1.367 796 I CB -0.722 37.264 38.000 -0.022 0.000 1.078 796 I HN -0.095 nan 8.210 nan 0.000 0.413 797 Q N 0.665 120.470 119.800 0.009 0.000 2.084 797 Q HA -0.167 4.171 4.340 -0.002 0.000 0.202 797 Q C 2.267 178.277 176.000 0.017 0.000 0.978 797 Q CA 1.785 57.602 55.803 0.022 0.000 0.844 797 Q CB -0.328 28.437 28.738 0.045 0.000 0.898 797 Q HN 0.650 nan 8.270 nan 0.000 0.426 798 G N -0.437 108.373 108.800 0.017 0.000 2.408 798 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 798 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 798 G C 1.491 176.389 174.900 -0.002 0.000 1.150 798 G CA 0.805 45.915 45.100 0.017 0.000 0.776 798 G HN 0.229 nan 8.290 nan 0.000 0.542 799 S N 0.816 116.507 115.700 -0.016 0.000 2.383 799 S HA 0.075 4.544 4.470 -0.002 0.000 0.227 799 S C 2.769 177.319 174.600 -0.083 0.000 1.026 799 S CA 0.994 59.169 58.200 -0.042 0.000 0.981 799 S CB -0.242 62.933 63.200 -0.041 0.000 0.818 799 S HN 0.556 nan 8.310 nan 0.000 0.472 800 A N 1.604 124.372 122.820 -0.086 0.000 1.902 800 A HA 0.085 4.404 4.320 -0.002 0.000 0.217 800 A C 2.333 179.861 177.584 -0.092 0.000 1.181 800 A CA 1.703 53.663 52.037 -0.129 0.000 0.623 800 A CB -1.031 17.914 19.000 -0.092 0.000 0.818 800 A HN 0.508 nan 8.150 nan 0.000 0.443 801 A N 0.043 122.846 122.820 -0.028 0.000 1.902 801 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 801 A C 1.773 179.352 177.584 -0.010 0.000 1.181 801 A CA 1.875 53.916 52.037 0.007 0.000 0.623 801 A CB -0.609 18.417 19.000 0.043 0.000 0.818 801 A HN 0.451 nan 8.150 nan 0.000 0.443 802 D N 0.157 120.542 120.400 -0.025 0.000 2.104 802 D HA -0.151 4.487 4.640 -0.002 0.000 0.194 802 D C 1.830 178.098 176.300 -0.054 0.000 0.994 802 D CA 1.349 55.329 54.000 -0.033 0.000 0.830 802 D CB -0.386 40.388 40.800 -0.044 0.000 0.959 802 D HN 0.531 nan 8.370 nan 0.000 0.452 803 I N 0.506 121.018 120.570 -0.098 0.000 2.179 803 I HA -0.240 3.928 4.170 -0.002 0.000 0.242 803 I C 2.394 178.481 176.117 -0.051 0.000 1.088 803 I CA 0.769 61.992 61.300 -0.127 0.000 1.357 803 I CB -0.163 37.671 38.000 -0.277 0.000 1.051 803 I HN -0.047 nan 8.210 nan 0.000 0.409 804 I N 0.562 121.111 120.570 -0.034 0.000 2.208 804 I HA -0.311 3.857 4.170 -0.002 0.000 0.245 804 I C 2.482 178.638 176.117 0.065 0.000 1.097 804 I CA 1.545 62.912 61.300 0.111 0.000 1.363 804 I CB -0.328 37.742 38.000 0.118 0.000 1.051 804 I HN 0.150 nan 8.210 nan 0.000 0.413 805 K N 0.628 121.038 120.400 0.016 0.000 2.025 805 K HA -0.232 4.087 4.320 -0.002 0.000 0.207 805 K C 2.173 178.766 176.600 -0.011 0.000 1.049 805 K CA 1.421 57.703 56.287 -0.008 0.000 0.933 805 K CB -0.150 32.342 32.500 -0.013 0.000 0.714 805 K HN 0.164 nan 8.250 nan 0.000 0.438 806 K N 0.945 121.339 120.400 -0.011 0.000 2.097 806 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 806 K C 2.041 178.641 176.600 0.000 0.000 1.049 806 K CA 1.241 57.518 56.287 -0.016 0.000 0.933 806 K CB -0.094 32.390 32.500 -0.026 0.000 0.717 806 K HN 0.121 nan 8.250 nan 0.000 0.442 807 A N 1.089 123.931 122.820 0.036 0.000 1.933 807 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 807 A C 2.131 179.723 177.584 0.014 0.000 1.175 807 A CA 1.792 53.861 52.037 0.053 0.000 0.628 807 A CB -0.503 18.588 19.000 0.151 0.000 0.814 807 A HN 0.384 nan 8.150 nan 0.000 0.444 808 M N -0.830 118.775 119.600 0.008 0.000 2.117 808 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 808 M C 2.097 178.378 176.300 -0.033 0.000 1.065 808 M CA 1.595 56.883 55.300 -0.020 0.000 1.114 808 M CB -0.526 32.050 32.600 -0.040 0.000 1.361 808 M HN 0.397 nan 8.290 nan 0.000 0.408 809 I N 0.196 120.746 120.570 -0.033 0.000 2.179 809 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 809 I C 1.892 177.988 176.117 -0.035 0.000 1.088 809 I CA 1.225 62.502 61.300 -0.037 0.000 1.357 809 I CB -0.534 37.444 38.000 -0.037 0.000 1.051 809 I HN 0.245 nan 8.210 nan 0.000 0.409 810 D N 0.553 120.934 120.400 -0.031 0.000 2.117 810 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 810 D C 1.994 178.268 176.300 -0.044 0.000 0.987 810 D CA 1.093 55.072 54.000 -0.035 0.000 0.829 810 D CB -0.310 40.473 40.800 -0.029 0.000 0.961 810 D HN 0.153 nan 8.370 nan 0.000 0.460 811 L N 1.258 122.454 121.223 -0.045 0.000 2.046 811 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 811 L C 1.711 178.545 176.870 -0.060 0.000 1.077 811 L CA 1.608 56.411 54.840 -0.061 0.000 0.747 811 L CB -0.809 41.214 42.059 -0.060 0.000 0.896 811 L HN -0.005 nan 8.230 nan 0.000 0.432 812 N N -0.366 118.306 118.700 -0.045 0.000 2.104 812 N HA -0.226 4.513 4.740 -0.002 0.000 0.190 812 N C 1.715 177.200 175.510 -0.041 0.000 1.024 812 N CA 1.643 54.671 53.050 -0.037 0.000 0.853 812 N CB 0.070 38.538 38.487 -0.031 0.000 1.008 812 N HN 0.514 nan 8.380 nan 0.000 0.424 813 A N 1.018 123.812 122.820 -0.043 0.000 1.898 813 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 813 A C 2.259 179.813 177.584 -0.050 0.000 1.181 813 A CA 1.158 53.169 52.037 -0.043 0.000 0.620 813 A CB -0.500 18.475 19.000 -0.041 0.000 0.819 813 A HN 0.257 nan 8.150 nan 0.000 0.442 814 R N 0.070 120.535 120.500 -0.059 0.000 2.092 814 R HA 0.053 4.392 4.340 -0.002 0.000 0.231 814 R C 1.839 178.089 176.300 -0.082 0.000 1.119 814 R CA 1.296 57.354 56.100 -0.070 0.000 0.970 814 R CB -0.822 29.431 30.300 -0.078 0.000 0.864 814 R HN 0.524 nan 8.270 nan 0.000 0.440 815 L N 0.093 121.263 121.223 -0.088 0.000 2.083 815 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 815 L C 2.216 179.037 176.870 -0.081 0.000 1.083 815 L CA 1.636 56.415 54.840 -0.102 0.000 0.752 815 L CB -0.320 41.679 42.059 -0.099 0.000 0.899 815 L HN 0.202 nan 8.230 nan 0.000 0.433 816 K N -0.100 120.264 120.400 -0.059 0.000 2.116 816 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 816 K C 1.934 178.504 176.600 -0.050 0.000 1.052 816 K CA 1.037 57.295 56.287 -0.047 0.000 0.952 816 K CB 0.012 32.491 32.500 -0.034 0.000 0.729 816 K HN 0.346 nan 8.250 nan 0.000 0.446 817 E N 0.811 120.979 120.200 -0.052 0.000 2.153 817 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 817 E C 1.226 177.792 176.600 -0.057 0.000 0.988 817 E CA 0.766 57.136 56.400 -0.050 0.000 0.811 817 E CB 0.148 29.818 29.700 -0.049 0.000 0.746 817 E HN 0.193 nan 8.360 nan 0.000 0.466 818 E N 0.433 120.591 120.200 -0.070 0.000 2.476 818 E HA 0.014 4.363 4.350 -0.002 0.000 0.191 818 E C -0.143 176.408 176.600 -0.081 0.000 1.064 818 E CA 0.013 56.365 56.400 -0.080 0.000 0.866 818 E CB 0.342 29.982 29.700 -0.100 0.000 0.952 818 E HN 0.101 nan 8.360 nan 0.000 0.492 819 R N -0.377 120.081 120.500 -0.071 0.000 3.525 819 R HA -0.188 4.151 4.340 -0.002 0.000 0.276 819 R C -0.270 175.978 176.300 -0.086 0.000 1.116 819 R CA 0.431 56.491 56.100 -0.066 0.000 0.745 819 R CB -3.131 27.135 30.300 -0.057 0.000 1.185 819 R HN 0.195 nan 8.270 nan 0.000 0.454 820 L N 0.379 121.538 121.223 -0.106 0.000 2.334 820 L HA 0.269 4.608 4.340 -0.002 0.000 0.272 820 L C 1.846 178.639 176.870 -0.130 0.000 1.020 820 L CA -0.446 54.306 54.840 -0.146 0.000 0.812 820 L CB 1.440 43.385 42.059 -0.190 0.000 1.264 820 L HN 0.160 nan 8.230 nan 0.000 0.439 821 Q N 1.551 121.250 119.800 -0.169 0.000 2.247 821 Q HA 0.343 4.682 4.340 -0.002 0.000 0.204 821 Q C 0.298 176.174 176.000 -0.207 0.000 0.872 821 Q CA -0.302 55.436 55.803 -0.107 0.000 0.951 821 Q CB 0.656 29.374 28.738 -0.032 0.000 1.099 821 Q HN 0.655 nan 8.270 nan 0.000 0.501 822 A N 2.387 125.009 122.820 -0.330 0.000 2.520 822 A HA 0.192 4.511 4.320 -0.002 0.000 0.235 822 A C -0.340 177.107 177.584 -0.230 0.000 1.065 822 A CA 0.176 51.964 52.037 -0.415 0.000 0.764 822 A CB -0.153 18.624 19.000 -0.371 0.000 1.002 822 A HN 0.644 nan 8.150 nan 0.000 0.502 823 H N 0.059 119.110 119.070 -0.031 0.000 3.012 823 H HA 0.535 5.089 4.556 -0.002 0.000 0.367 823 H C -1.329 174.004 175.328 0.008 0.000 1.211 823 H CA -1.177 54.871 56.048 -0.000 0.000 1.139 823 H CB 0.677 30.468 29.762 0.048 0.000 1.838 823 H HN 0.495 nan 8.280 nan 0.000 0.550 824 L N 1.877 123.210 121.223 0.184 0.000 2.456 824 L HA -0.007 4.331 4.340 -0.002 0.000 0.272 824 L C 0.909 177.869 176.870 0.150 0.000 1.189 824 L CA -0.024 54.881 54.840 0.109 0.000 0.846 824 L CB 0.550 42.633 42.059 0.042 0.000 1.111 824 L HN 0.584 nan 8.230 nan 0.000 0.475 825 L N 3.135 124.414 121.223 0.092 0.000 2.638 825 L HA 0.350 4.689 4.340 -0.002 0.000 0.195 825 L C -0.072 176.826 176.870 0.047 0.000 1.065 825 L CA 0.162 55.040 54.840 0.064 0.000 0.859 825 L CB 0.485 42.552 42.059 0.013 0.000 1.269 825 L HN 0.416 nan 8.230 nan 0.000 0.484 826 L N -0.670 120.541 121.223 -0.019 0.000 2.409 826 L HA 0.510 4.849 4.340 -0.002 0.000 0.255 826 L C -1.135 175.771 176.870 0.061 0.000 1.027 826 L CA -0.584 54.278 54.840 0.036 0.000 0.834 826 L CB 2.243 44.148 42.059 -0.257 0.000 1.426 826 L HN -0.102 nan 8.230 nan 0.000 0.411 827 Q N 1.800 121.714 119.800 0.190 0.000 2.274 827 Q HA 0.622 4.960 4.340 -0.002 0.000 0.268 827 Q C -2.113 173.997 176.000 0.183 0.000 1.015 827 Q CA -0.274 55.614 55.803 0.141 0.000 0.775 827 Q CB 2.784 31.561 28.738 0.064 0.000 1.256 827 Q HN 0.490 nan 8.270 nan 0.000 0.442 828 V N 5.176 125.180 119.914 0.149 0.000 2.888 828 V HA 0.463 4.582 4.120 -0.002 0.000 0.309 828 V C 0.062 176.224 176.094 0.112 0.000 1.114 828 V CA -0.165 62.177 62.300 0.070 0.000 0.940 828 V CB 1.796 33.712 31.823 0.155 0.000 1.021 828 V HN 1.032 nan 8.190 nan 0.000 0.426 829 H N 2.894 122.067 119.070 0.170 0.000 1.452 829 H HA -0.202 4.353 4.556 -0.002 0.000 0.090 829 H C 0.168 175.592 175.328 0.160 0.000 0.985 829 H CA 1.857 57.998 56.048 0.154 0.000 1.901 829 H CB -0.683 29.165 29.762 0.144 0.000 2.257 829 H HN 0.801 nan 8.280 nan 0.000 0.961 830 D N 2.086 122.685 120.400 0.331 0.000 2.559 830 D HA 0.154 4.793 4.640 -0.002 0.000 0.234 830 D C 0.352 176.825 176.300 0.289 0.000 1.226 830 D CA 0.102 54.275 54.000 0.288 0.000 0.830 830 D CB 0.509 41.469 40.800 0.266 0.000 1.028 830 D HN 0.305 nan 8.370 nan 0.000 0.492 831 E N 1.030 121.383 120.200 0.255 0.000 2.195 831 E HA 0.418 4.767 4.350 -0.002 0.000 0.271 831 E C -0.871 175.827 176.600 0.163 0.000 0.923 831 E CA -0.598 55.929 56.400 0.212 0.000 0.790 831 E CB 1.518 31.383 29.700 0.275 0.000 1.155 831 E HN -0.025 nan 8.360 nan 0.000 0.402 832 L N 5.088 126.380 121.223 0.115 0.000 2.322 832 L HA 0.510 4.848 4.340 -0.002 0.000 0.281 832 L C -0.661 176.255 176.870 0.076 0.000 1.014 832 L CA -1.001 53.885 54.840 0.077 0.000 0.815 832 L CB 1.206 43.295 42.059 0.050 0.000 1.247 832 L HN 0.542 nan 8.230 nan 0.000 0.421 833 I N 4.105 124.677 120.570 0.004 0.000 2.406 833 I HA 0.500 4.669 4.170 -0.002 0.000 0.290 833 I C -0.380 175.727 176.117 -0.018 0.000 0.999 833 I CA -0.048 61.211 61.300 -0.068 0.000 1.124 833 I CB 1.840 39.602 38.000 -0.397 0.000 1.289 833 I HN 0.338 nan 8.210 nan 0.000 0.441 834 L N 5.501 126.761 121.223 0.061 0.000 2.257 834 L HA 0.743 5.082 4.340 -0.002 0.000 0.257 834 L C -0.410 176.507 176.870 0.079 0.000 1.033 834 L CA -0.597 54.282 54.840 0.065 0.000 0.835 834 L CB 1.747 43.823 42.059 0.029 0.000 1.398 834 L HN 0.693 nan 8.230 nan 0.000 0.429 835 E N 0.307 120.524 120.200 0.028 0.000 2.367 835 E HA 0.934 5.283 4.350 -0.002 0.000 0.273 835 E C -1.571 174.920 176.600 -0.183 0.000 0.903 835 E CA -1.120 55.322 56.400 0.070 0.000 0.764 835 E CB 2.625 32.475 29.700 0.250 0.000 1.252 835 E HN 0.745 nan 8.360 nan 0.000 0.446 836 A N 1.822 124.463 122.820 -0.298 0.000 2.586 836 A HA 0.595 4.914 4.320 -0.002 0.000 0.291 836 A C -2.988 173.888 177.584 -1.180 0.000 1.062 836 A CA -1.387 50.089 52.037 -0.935 0.000 0.666 836 A CB 1.147 19.777 19.000 -0.616 0.000 1.281 836 A HN 0.492 nan 8.150 nan 0.000 0.421 837 P HA 0.121 nan 4.420 nan 0.000 0.266 837 P C 0.482 177.468 177.300 -0.523 0.000 1.195 837 P CA 0.061 62.468 63.100 -1.156 0.000 0.768 837 P CB 0.506 31.747 31.700 -0.764 0.000 0.838 838 K N 1.905 122.142 120.400 -0.272 0.000 2.173 838 K HA -0.222 4.097 4.320 -0.002 0.000 0.207 838 K C 1.114 177.590 176.600 -0.206 0.000 1.046 838 K CA 1.807 57.986 56.287 -0.179 0.000 0.929 838 K CB -0.195 32.270 32.500 -0.059 0.000 0.720 838 K HN 0.520 nan 8.250 nan 0.000 0.453 839 E N 0.599 120.683 120.200 -0.193 0.000 2.515 839 E HA -0.102 4.246 4.350 -0.002 0.000 0.201 839 E C 0.829 177.309 176.600 -0.200 0.000 1.071 839 E CA 0.645 56.947 56.400 -0.164 0.000 0.880 839 E CB 0.090 29.714 29.700 -0.127 0.000 0.828 839 E HN 0.357 nan 8.360 nan 0.000 0.540 840 E N -0.602 119.434 120.200 -0.274 0.000 2.489 840 E HA 0.080 4.429 4.350 -0.002 0.000 0.204 840 E C 1.276 177.696 176.600 -0.301 0.000 1.006 840 E CA -0.153 56.075 56.400 -0.287 0.000 0.936 840 E CB 0.221 29.708 29.700 -0.354 0.000 1.002 840 E HN 0.204 nan 8.360 nan 0.000 0.488 841 M N 0.864 120.269 119.600 -0.326 0.000 2.080 841 M HA -0.183 4.296 4.480 -0.002 0.000 0.260 841 M C 1.839 178.022 176.300 -0.195 0.000 1.068 841 M CA 1.689 56.765 55.300 -0.374 0.000 1.109 841 M CB -0.896 31.230 32.600 -0.791 0.000 1.342 841 M HN 0.135 nan 8.290 nan 0.000 0.405 842 E N -0.338 119.780 120.200 -0.136 0.000 2.085 842 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 842 E C 2.235 178.795 176.600 -0.065 0.000 0.994 842 E CA 1.085 57.463 56.400 -0.038 0.000 0.801 842 E CB -0.171 29.512 29.700 -0.027 0.000 0.743 842 E HN 0.493 nan 8.360 nan 0.000 0.453 843 R N 0.371 120.793 120.500 -0.130 0.000 2.092 843 R HA -0.050 4.288 4.340 -0.002 0.000 0.231 843 R C 2.476 178.644 176.300 -0.220 0.000 1.119 843 R CA 0.748 56.756 56.100 -0.153 0.000 0.970 843 R CB -0.167 30.034 30.300 -0.166 0.000 0.864 843 R HN 0.166 nan 8.270 nan 0.000 0.440 844 L N -0.267 120.761 121.223 -0.325 0.000 2.131 844 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 844 L C 2.393 178.995 176.870 -0.446 0.000 1.092 844 L CA 0.815 55.304 54.840 -0.585 0.000 0.759 844 L CB -0.400 41.032 42.059 -1.044 0.000 0.903 844 L HN 0.347 nan 8.230 nan 0.000 0.435 845 C N -0.310 118.957 119.300 -0.055 0.000 2.410 845 C HA -0.136 4.323 4.460 -0.002 0.000 0.281 845 C C 2.852 177.755 174.990 -0.146 0.000 1.318 845 C CA 0.840 59.947 59.018 0.150 0.000 1.776 845 C CB -1.071 26.863 27.740 0.322 0.000 1.942 845 C HN 0.452 nan 8.230 nan 0.000 0.508 846 R N -0.916 119.498 120.500 -0.143 0.000 2.123 846 R HA 0.121 4.460 4.340 -0.002 0.000 0.209 846 R C 2.018 178.199 176.300 -0.197 0.000 1.078 846 R CA 0.358 56.366 56.100 -0.153 0.000 1.028 846 R CB -0.433 29.813 30.300 -0.091 0.000 0.939 846 R HN 0.301 nan 8.270 nan 0.000 0.463 847 L N 0.839 121.934 121.223 -0.215 0.000 2.027 847 L HA -0.110 4.229 4.340 -0.002 0.000 0.206 847 L C 2.049 178.782 176.870 -0.228 0.000 1.074 847 L CA 1.489 56.204 54.840 -0.209 0.000 0.745 847 L CB -0.208 41.721 42.059 -0.217 0.000 0.898 847 L HN -0.094 nan 8.230 nan 0.000 0.433 848 V N 0.406 120.142 119.914 -0.298 0.000 2.233 848 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 848 V C -0.147 175.825 176.094 -0.205 0.000 1.050 848 V CA 2.291 64.448 62.300 -0.240 0.000 1.010 848 V CB -1.976 29.711 31.823 -0.226 0.000 0.637 848 V HN 0.355 nan 8.190 nan 0.000 0.444 849 P HA -0.184 nan 4.420 nan 0.000 0.215 849 P C 1.687 178.889 177.300 -0.163 0.000 1.153 849 P CA 1.603 64.543 63.100 -0.266 0.000 0.853 849 P CB -0.017 31.401 31.700 -0.470 0.000 0.788 850 E N -0.069 120.037 120.200 -0.156 0.000 2.058 850 E HA -0.158 4.190 4.350 -0.002 0.000 0.194 850 E C 1.846 178.401 176.600 -0.075 0.000 0.997 850 E CA 1.462 57.804 56.400 -0.097 0.000 0.801 850 E CB -0.438 29.205 29.700 -0.095 0.000 0.746 850 E HN -0.048 nan 8.360 nan 0.000 0.450 851 V N 1.208 121.068 119.914 -0.091 0.000 2.287 851 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 851 V C 2.574 178.648 176.094 -0.033 0.000 1.053 851 V CA 2.162 64.423 62.300 -0.064 0.000 1.027 851 V CB -0.465 31.311 31.823 -0.079 0.000 0.646 851 V HN 0.372 nan 8.190 nan 0.000 0.447 852 M N -0.675 118.888 119.600 -0.061 0.000 2.117 852 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 852 M C 2.164 178.527 176.300 0.104 0.000 1.065 852 M CA 1.905 57.184 55.300 -0.034 0.000 1.114 852 M CB -0.490 31.916 32.600 -0.322 0.000 1.361 852 M HN 0.367 nan 8.290 nan 0.000 0.408 853 E N -0.295 119.924 120.200 0.031 0.000 2.204 853 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 853 E C 1.777 178.405 176.600 0.047 0.000 0.989 853 E CA 0.712 57.153 56.400 0.069 0.000 0.824 853 E CB 0.083 29.796 29.700 0.021 0.000 0.756 853 E HN 0.456 nan 8.360 nan 0.000 0.477 854 Q N -0.577 119.235 119.800 0.020 0.000 2.319 854 Q HA 0.202 4.541 4.340 -0.002 0.000 0.202 854 Q C 1.770 177.770 176.000 0.001 0.000 0.896 854 Q CA 0.366 56.170 55.803 0.002 0.000 0.942 854 Q CB 0.679 29.408 28.738 -0.014 0.000 1.083 854 Q HN 0.202 nan 8.270 nan 0.000 0.510 855 A N 0.535 123.371 122.820 0.026 0.000 1.927 855 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 855 A C 1.242 178.812 177.584 -0.024 0.000 1.185 855 A CA 1.439 53.485 52.037 0.014 0.000 0.639 855 A CB 0.075 19.112 19.000 0.061 0.000 0.820 855 A HN 0.200 nan 8.150 nan 0.000 0.451 856 V N -2.108 117.780 119.914 -0.043 0.000 3.049 856 V HA 0.508 4.626 4.120 -0.002 0.000 0.309 856 V C -0.988 175.053 176.094 -0.088 0.000 1.148 856 V CA -0.487 61.765 62.300 -0.080 0.000 0.990 856 V CB 2.461 34.211 31.823 -0.123 0.000 1.039 856 V HN 0.187 nan 8.190 nan 0.000 0.430 857 T N 6.390 120.890 114.554 -0.090 0.000 2.770 857 T HA 0.607 4.956 4.350 -0.002 0.000 0.297 857 T C -0.337 174.286 174.700 -0.129 0.000 0.997 857 T CA -0.059 61.995 62.100 -0.077 0.000 0.949 857 T CB 0.340 69.187 68.868 -0.034 0.000 0.941 857 T HN 0.429 nan 8.240 nan 0.000 0.457 858 L N 2.359 123.484 121.223 -0.165 0.000 2.335 858 L HA 0.562 4.900 4.340 -0.002 0.000 0.268 858 L C 1.724 178.618 176.870 0.039 0.000 1.016 858 L CA -1.159 53.530 54.840 -0.251 0.000 0.805 858 L CB 1.084 42.907 42.059 -0.393 0.000 1.311 858 L HN 0.488 nan 8.230 nan 0.000 0.456 859 R N -0.244 120.438 120.500 0.303 0.000 2.280 859 R HA 0.007 4.346 4.340 -0.002 0.000 0.207 859 R C -0.158 176.205 176.300 0.105 0.000 1.043 859 R CA 0.418 56.636 56.100 0.196 0.000 1.006 859 R CB -0.046 30.365 30.300 0.185 0.000 0.885 859 R HN 0.513 nan 8.270 nan 0.000 0.467 860 V N -2.956 116.995 119.914 0.063 0.000 3.040 860 V HA 0.585 4.704 4.120 -0.002 0.000 0.312 860 V C -2.771 173.308 176.094 -0.025 0.000 1.115 860 V CA -3.217 59.103 62.300 0.033 0.000 0.998 860 V CB 2.097 33.933 31.823 0.020 0.000 1.042 860 V HN -0.203 nan 8.190 nan 0.000 0.433 861 P HA 0.431 nan 4.420 nan 0.000 0.272 861 P C -0.899 176.367 177.300 -0.057 0.000 1.223 861 P CA -0.241 62.850 63.100 -0.015 0.000 0.784 861 P CB 0.504 32.218 31.700 0.022 0.000 0.923 862 L N 2.025 123.236 121.223 -0.020 0.000 2.272 862 L HA 0.395 4.734 4.340 -0.002 0.000 0.289 862 L C 0.673 177.594 176.870 0.084 0.000 1.032 862 L CA -0.622 54.230 54.840 0.019 0.000 0.810 862 L CB 0.940 43.050 42.059 0.085 0.000 1.205 862 L HN 0.320 nan 8.230 nan 0.000 0.422 863 K N 2.929 123.381 120.400 0.086 0.000 2.159 863 K HA 0.654 4.972 4.320 -0.002 0.000 0.266 863 K C -1.313 175.354 176.600 0.111 0.000 0.975 863 K CA -0.515 55.825 56.287 0.088 0.000 0.865 863 K CB 1.661 34.202 32.500 0.067 0.000 1.087 863 K HN 0.316 nan 8.250 nan 0.000 0.446 864 V N 3.498 123.459 119.914 0.079 0.000 2.656 864 V HA 0.314 4.433 4.120 -0.002 0.000 0.307 864 V C -1.017 175.150 176.094 0.121 0.000 1.051 864 V CA -0.964 61.362 62.300 0.043 0.000 0.893 864 V CB 1.959 33.753 31.823 -0.049 0.000 0.999 864 V HN 0.847 nan 8.190 nan 0.000 0.426 865 D N 3.071 123.504 120.400 0.054 0.000 2.256 865 D HA 0.632 5.270 4.640 -0.002 0.000 0.246 865 D C -1.132 175.096 176.300 -0.120 0.000 1.042 865 D CA 0.118 54.056 54.000 -0.103 0.000 0.841 865 D CB 2.069 42.839 40.800 -0.051 0.000 1.223 865 D HN 0.568 nan 8.370 nan 0.000 0.470 866 Y N -1.192 118.798 120.300 -0.518 0.000 2.534 866 Y HA 0.717 5.266 4.550 -0.002 0.000 0.345 866 Y C -0.909 174.348 175.900 -1.071 0.000 1.031 866 Y CA -1.040 56.702 58.100 -0.597 0.000 1.022 866 Y CB 1.229 39.503 38.460 -0.309 0.000 1.292 866 Y HN 0.341 nan 8.280 nan 0.000 0.459 867 H N 0.156 118.987 119.070 -0.397 0.000 2.981 867 H HA 0.632 5.187 4.556 -0.002 0.000 0.327 867 H C -1.718 173.350 175.328 -0.434 0.000 1.342 867 H CA -1.121 54.682 56.048 -0.410 0.000 1.123 867 H CB 2.216 31.791 29.762 -0.310 0.000 1.851 867 H HN 0.757 nan 8.280 nan 0.000 0.531 868 Y N -1.361 118.874 120.300 -0.107 0.000 2.588 868 Y HA 0.899 5.448 4.550 -0.002 0.000 0.343 868 Y C -0.217 175.714 175.900 0.052 0.000 1.065 868 Y CA -0.825 57.257 58.100 -0.031 0.000 1.038 868 Y CB 1.465 39.972 38.460 0.079 0.000 1.297 868 Y HN 0.970 nan 8.280 nan 0.000 0.467 869 G N -0.266 108.710 108.800 0.295 0.000 2.488 869 G HA2 0.375 4.333 3.960 -0.002 0.000 0.301 869 G HA3 0.375 4.333 3.960 -0.002 0.000 0.301 869 G C -0.461 174.579 174.900 0.234 0.000 1.339 869 G CA -0.494 44.727 45.100 0.202 0.000 0.803 869 G HN 1.168 nan 8.290 nan 0.000 0.482 870 S N -1.655 114.158 115.700 0.188 0.000 2.527 870 S HA 0.306 4.775 4.470 -0.002 0.000 0.222 870 S C 1.085 175.799 174.600 0.190 0.000 0.985 870 S CA 1.423 59.730 58.200 0.178 0.000 0.921 870 S CB -0.309 62.974 63.200 0.139 0.000 0.772 870 S HN 1.682 nan 8.310 nan 0.000 0.529 871 T N -4.329 110.359 114.554 0.225 0.000 2.841 871 T HA 0.414 4.763 4.350 -0.002 0.000 0.296 871 T C -0.070 174.857 174.700 0.378 0.000 1.166 871 T CA -0.734 61.535 62.100 0.282 0.000 1.007 871 T CB 0.634 69.661 68.868 0.265 0.000 1.253 871 T HN 0.158 nan 8.240 nan 0.000 0.511 872 W N 0.511 121.943 121.300 0.219 0.000 2.358 872 W HA -0.072 4.587 4.660 -0.002 0.000 0.303 872 W C 1.940 178.550 176.519 0.152 0.000 1.208 872 W CA 1.051 58.506 57.345 0.182 0.000 1.274 872 W CB -1.161 28.419 29.460 0.199 0.000 1.138 872 W HN 0.897 nan 8.180 nan 0.000 0.515 873 Y N 1.676 122.072 120.300 0.160 0.000 2.165 873 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 873 Y C 2.115 178.010 175.900 -0.009 0.000 1.155 873 Y CA 2.672 60.746 58.100 -0.043 0.000 1.164 873 Y CB -0.611 37.832 38.460 -0.028 0.000 0.978 873 Y HN -0.133 nan 8.280 nan 0.000 0.513 874 D N 0.203 120.710 120.400 0.177 0.000 2.347 874 D HA 0.019 4.658 4.640 -0.002 0.000 0.215 874 D C 0.803 177.093 176.300 -0.016 0.000 0.976 874 D CA 0.916 54.950 54.000 0.057 0.000 0.884 874 D CB -0.155 40.738 40.800 0.155 0.000 0.915 874 D HN 0.359 nan 8.370 nan 0.000 0.526 875 A N 1.848 124.706 122.820 0.063 0.000 3.074 875 A HA 0.135 4.454 4.320 -0.002 0.000 0.251 875 A C 0.635 178.199 177.584 -0.032 0.000 1.695 875 A CA -0.090 51.985 52.037 0.064 0.000 1.343 875 A CB -0.401 18.714 19.000 0.193 0.000 1.078 875 A HN -0.008 nan 8.150 nan 0.000 0.644 876 K N 0.000 120.243 120.400 -0.262 0.000 2.780 876 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 876 K CA 0.000 55.930 56.287 -0.596 0.000 0.838 876 K CB 0.000 32.233 32.500 -0.445 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543