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 3ics_1_A DATA FIRST_RESID 0 DATA SEQUENCE WGSRKIVVVG GVAGGASVAA RLRRLSEEDE IIXVERGEYI SFANCGLPYY DATA SEQUENCE IGGVITERQK LLVQTVERXS KRFNLDIRVL SEVVKINKEE KTITIKNVTT DATA SEQUENCE NETYNEAYDV LILSPGAKPI VPSIPGIEEA KALFTLRNVP DTDRIKAYID DATA SEQUENCE EKKPRHATVI GGGFIGVEXV ENLRERGIEV TLVEXANQVX PPIDYEXAAY DATA SEQUENCE VHEHXKNHDV ELVFEDGVDA LEENGAVVRL KSGSVIQTDX LILAIGVQPE DATA SEQUENCE SSLAKGAGLA LGVRGTIKVN EKFQTSDPHI YAIGDAIEVK DFVTETETXI DATA SEQUENCE PLAWPANRQG RXLADIIHGH TDSLYKGTLG TSVAKVFDLT VATTGLNEKI DATA SEQUENCE LKRLNIPYEV VHVQANSHAG YYPNATPVLI KLIFNKDSGK IYGAQTLGRD DATA SEQUENCE GVDKRXDVIA TAIKANLTVL DLPDLELSYA PPYSSAKDPV NXVGYAASNI DATA SEQUENCE VDGFVDTVQW HEIDRIVENG GYLIDVREPN ELKQGXIKGS INIPLDELRD DATA SEQUENCE RLEEVPVDKD IYITCQLGXR GYVAARXLXE KGYKVKNVDG GFKLYGTVLP DATA SEQUENCE ERIVY 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 0 W HA 0.000 nan 4.660 nan 0.000 0.303 0 W C 0.000 176.540 176.519 0.035 0.000 1.175 0 W CA 0.000 57.371 57.345 0.043 0.000 1.226 0 W CB 0.000 nan 29.460 nan 0.000 1.126 1 G N 2.154 110.963 108.800 0.016 0.000 2.372 1 G HA2 0.627 4.587 3.960 -0.000 0.000 0.283 1 G HA3 0.627 4.587 3.960 -0.000 0.000 0.283 1 G C 0.486 175.393 174.900 0.011 0.000 1.177 1 G CA 0.420 45.527 45.100 0.012 0.000 0.842 1 G HN 2.073 nan 8.290 nan 0.000 0.503 2 S N 2.073 117.785 115.700 0.020 0.000 2.562 2 S HA 0.488 4.957 4.470 -0.000 0.000 0.281 2 S C 0.416 175.022 174.600 0.010 0.000 1.333 2 S CA -0.500 57.715 58.200 0.025 0.000 1.052 2 S CB 0.934 64.152 63.200 0.031 0.000 0.884 2 S HN 0.870 nan 8.310 nan 0.000 0.506 3 R N 1.323 121.828 120.500 0.008 0.000 2.888 3 R HA 0.551 4.890 4.340 -0.000 0.000 0.264 3 R C -1.193 175.121 176.300 0.024 0.000 1.045 3 R CA -1.186 54.918 56.100 0.006 0.000 0.962 3 R CB 1.160 31.454 30.300 -0.008 0.000 1.210 3 R HN 0.693 nan 8.270 nan 0.000 0.479 4 K N 1.726 122.147 120.400 0.035 0.000 2.263 4 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 4 K C -0.964 175.683 176.600 0.079 0.000 1.033 4 K CA -0.442 55.878 56.287 0.055 0.000 0.884 4 K CB 0.742 33.276 32.500 0.057 0.000 1.107 4 K HN 0.520 nan 8.250 nan 0.000 0.460 5 I N 4.787 125.394 120.570 0.061 0.000 2.389 5 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 5 I C -0.742 175.397 176.117 0.036 0.000 0.999 5 I CA -1.222 60.106 61.300 0.046 0.000 1.129 5 I CB 1.967 39.974 38.000 0.012 0.000 1.288 5 I HN 0.233 nan 8.210 nan 0.000 0.444 6 V N 7.081 127.006 119.914 0.019 0.000 2.448 6 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 6 V C -0.096 175.966 176.094 -0.054 0.000 1.025 6 V CA -0.698 61.601 62.300 -0.002 0.000 0.859 6 V CB 2.115 33.952 31.823 0.024 0.000 0.988 6 V HN 0.398 nan 8.190 nan 0.000 0.431 7 V N 5.481 125.371 119.914 -0.040 0.000 2.417 7 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 7 V C -0.160 175.905 176.094 -0.048 0.000 1.024 7 V CA -0.636 61.630 62.300 -0.056 0.000 0.861 7 V CB 1.919 33.709 31.823 -0.056 0.000 0.985 7 V HN 0.614 nan 8.190 nan 0.000 0.436 8 V N 4.030 123.908 119.914 -0.060 0.000 2.350 8 V HA 0.877 4.997 4.120 -0.000 0.000 0.276 8 V C 0.602 176.672 176.094 -0.041 0.000 1.028 8 V CA 0.260 62.532 62.300 -0.047 0.000 0.860 8 V CB 0.629 32.419 31.823 -0.055 0.000 0.990 8 V HN 1.311 nan 8.190 nan 0.000 0.453 9 G N 3.596 112.382 108.800 -0.024 0.000 3.225 9 G HA2 0.208 4.168 3.960 -0.000 0.000 0.686 9 G HA3 0.208 4.168 3.960 -0.000 0.000 0.686 9 G C 0.157 175.042 174.900 -0.024 0.000 1.105 9 G CA -0.418 44.671 45.100 -0.018 0.000 0.831 9 G HN 1.265 nan 8.290 nan 0.000 0.578 10 G N 0.203 109.002 108.800 -0.002 0.000 3.805 10 G HA2 0.609 4.568 3.960 -0.000 0.000 0.290 10 G HA3 0.609 4.568 3.960 -0.000 0.000 0.290 10 G C 0.776 175.657 174.900 -0.031 0.000 1.077 10 G CA 0.936 46.034 45.100 -0.004 0.000 0.852 10 G HN 1.145 nan 8.290 nan 0.000 0.531 11 V N 0.217 120.081 119.914 -0.084 0.000 6.957 11 V HA 0.592 4.712 4.120 -0.000 0.000 0.264 11 V C 2.391 178.379 176.094 -0.176 0.000 1.687 11 V CA 0.456 62.649 62.300 -0.179 0.000 0.585 11 V CB -0.215 31.407 31.823 -0.335 0.000 1.615 11 V HN 0.126 nan 8.190 nan 0.000 0.353 12 A N 0.481 123.181 122.820 -0.200 0.000 1.851 12 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 12 A C 2.142 179.621 177.584 -0.174 0.000 1.195 12 A CA 2.591 54.521 52.037 -0.178 0.000 0.622 12 A CB -1.530 17.373 19.000 -0.161 0.000 0.831 12 A HN 0.944 nan 8.150 nan 0.000 0.444 13 G N -1.236 107.463 108.800 -0.169 0.000 2.394 13 G HA2 0.135 4.095 3.960 -0.000 0.000 0.214 13 G HA3 0.135 4.095 3.960 -0.000 0.000 0.214 13 G C 1.531 176.324 174.900 -0.179 0.000 1.176 13 G CA 1.211 46.195 45.100 -0.193 0.000 0.786 13 G HN 0.744 nan 8.290 nan 0.000 0.533 14 G N 1.102 109.816 108.800 -0.142 0.000 2.404 14 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 14 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 14 G C 2.054 176.881 174.900 -0.123 0.000 1.174 14 G CA 1.555 46.584 45.100 -0.120 0.000 0.780 14 G HN 0.619 nan 8.290 nan 0.000 0.537 15 A N 1.234 123.982 122.820 -0.121 0.000 1.930 15 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 15 A C 2.750 180.231 177.584 -0.172 0.000 1.175 15 A CA 2.533 54.496 52.037 -0.123 0.000 0.627 15 A CB -0.701 18.241 19.000 -0.097 0.000 0.815 15 A HN 0.703 nan 8.150 nan 0.000 0.443 16 S N -0.588 115.002 115.700 -0.182 0.000 2.368 16 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 16 S C 1.845 176.313 174.600 -0.219 0.000 1.029 16 S CA 1.273 59.349 58.200 -0.208 0.000 0.988 16 S CB -0.948 62.125 63.200 -0.212 0.000 0.838 16 S HN 0.476 nan 8.310 nan 0.000 0.462 17 V N 2.094 121.886 119.914 -0.204 0.000 2.358 17 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 17 V C 2.841 178.829 176.094 -0.176 0.000 1.047 17 V CA 1.749 63.935 62.300 -0.189 0.000 1.035 17 V CB -1.090 30.620 31.823 -0.189 0.000 0.658 17 V HN 0.621 nan 8.190 nan 0.000 0.452 18 A N -0.131 122.584 122.820 -0.174 0.000 1.902 18 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 18 A C 2.418 179.847 177.584 -0.259 0.000 1.181 18 A CA 2.177 54.119 52.037 -0.160 0.000 0.623 18 A CB -1.005 17.926 19.000 -0.115 0.000 0.818 18 A HN 0.793 nan 8.150 nan 0.000 0.443 19 A N -0.335 122.232 122.820 -0.422 0.000 1.898 19 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 19 A C 2.200 179.444 177.584 -0.566 0.000 1.181 19 A CA 2.095 53.626 52.037 -0.844 0.000 0.620 19 A CB -0.409 18.000 19.000 -0.985 0.000 0.819 19 A HN 0.453 nan 8.150 nan 0.000 0.442 20 R N 0.017 120.314 120.500 -0.339 0.000 2.090 20 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 20 R C 1.862 178.064 176.300 -0.164 0.000 1.110 20 R CA 1.328 57.297 56.100 -0.217 0.000 0.973 20 R CB -0.930 29.268 30.300 -0.169 0.000 0.869 20 R HN 0.494 nan 8.270 nan 0.000 0.440 21 L N 0.225 121.369 121.223 -0.132 0.000 2.043 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 21 L C 2.576 179.417 176.870 -0.049 0.000 1.075 21 L CA 1.842 56.653 54.840 -0.048 0.000 0.752 21 L CB -0.424 41.632 42.059 -0.006 0.000 0.891 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 R N 0.570 121.031 120.500 -0.065 0.000 2.075 22 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 22 R C 2.246 178.556 176.300 0.016 0.000 1.126 22 R CA 1.463 57.570 56.100 0.011 0.000 0.963 22 R CB -0.328 30.028 30.300 0.093 0.000 0.858 22 R HN 0.209 nan 8.270 nan 0.000 0.435 23 R N -0.157 120.328 120.500 -0.026 0.000 2.193 23 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 23 R C 1.914 178.167 176.300 -0.079 0.000 1.110 23 R CA 1.247 57.337 56.100 -0.016 0.000 0.988 23 R CB -0.220 30.062 30.300 -0.029 0.000 0.871 23 R HN 0.278 nan 8.270 nan 0.000 0.458 24 L N -0.778 120.346 121.223 -0.165 0.000 2.446 24 L HA 0.084 4.424 4.340 -0.000 0.000 0.219 24 L C 0.640 177.363 176.870 -0.245 0.000 1.116 24 L CA 0.179 54.835 54.840 -0.306 0.000 0.844 24 L CB 0.440 42.097 42.059 -0.670 0.000 0.970 24 L HN -0.058 nan 8.230 nan 0.000 0.457 25 S N -1.142 114.496 115.700 -0.102 0.000 2.592 25 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 25 S C 0.241 174.866 174.600 0.042 0.000 1.169 25 S CA -0.597 57.613 58.200 0.017 0.000 0.958 25 S CB 1.264 64.553 63.200 0.148 0.000 1.095 25 S HN 0.000 nan 8.310 nan 0.000 0.471 26 E N 2.414 122.638 120.200 0.041 0.000 2.385 26 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 26 E C 1.159 177.786 176.600 0.045 0.000 1.013 26 E CA 0.552 56.978 56.400 0.043 0.000 0.866 26 E CB 0.323 30.042 29.700 0.032 0.000 0.832 26 E HN 0.771 nan 8.360 nan 0.000 0.500 27 E N 0.743 120.974 120.200 0.051 0.000 2.340 27 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 27 E C -0.199 176.431 176.600 0.050 0.000 0.996 27 E CA 0.070 56.498 56.400 0.046 0.000 0.869 27 E CB 0.286 30.011 29.700 0.043 0.000 0.835 27 E HN -0.015 nan 8.360 nan 0.000 0.493 28 D N 1.621 122.061 120.400 0.066 0.000 2.443 28 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 28 D C -0.231 176.100 176.300 0.052 0.000 1.136 28 D CA 0.383 54.420 54.000 0.062 0.000 0.879 28 D CB 0.710 41.561 40.800 0.086 0.000 1.195 28 D HN 0.185 nan 8.370 nan 0.000 0.443 29 E N 1.832 122.059 120.200 0.044 0.000 2.194 29 E HA 0.304 4.654 4.350 -0.000 0.000 0.284 29 E C -0.692 175.936 176.600 0.046 0.000 1.035 29 E CA -0.415 56.011 56.400 0.043 0.000 0.836 29 E CB 0.438 30.162 29.700 0.040 0.000 1.070 29 E HN 0.339 nan 8.360 nan 0.000 0.401 30 I N 6.736 127.333 120.570 0.045 0.000 2.410 30 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 30 I C -0.209 175.931 176.117 0.039 0.000 1.009 30 I CA -0.477 60.846 61.300 0.038 0.000 1.111 30 I CB 1.136 39.154 38.000 0.031 0.000 1.262 30 I HN 0.471 nan 8.210 nan 0.000 0.443 34 E N 3.866 124.080 120.200 0.023 0.000 2.246 34 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 34 E C 0.698 177.313 176.600 0.025 0.000 0.880 34 E CA -0.661 55.758 56.400 0.031 0.000 0.762 34 E CB 1.888 31.619 29.700 0.051 0.000 1.180 34 E HN 0.659 nan 8.360 nan 0.000 0.416 35 R N 2.641 123.156 120.500 0.026 0.000 2.153 35 R HA 0.247 4.587 4.340 -0.000 0.000 0.218 35 R C 0.921 177.225 176.300 0.006 0.000 1.072 35 R CA 0.657 56.766 56.100 0.014 0.000 0.990 35 R CB -0.063 30.245 30.300 0.013 0.000 0.889 35 R HN 0.340 nan 8.270 nan 0.000 0.452 36 G N 0.650 109.464 108.800 0.023 0.000 2.588 36 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.278 36 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.278 36 G C -0.083 174.767 174.900 -0.083 0.000 1.307 36 G CA -0.352 44.743 45.100 -0.008 0.000 1.016 36 G HN 0.318 nan 8.290 nan 0.000 0.503 37 E N -1.731 118.331 120.200 -0.230 0.000 2.299 37 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 37 E C -0.497 175.774 176.600 -0.548 0.000 0.998 37 E CA 0.328 56.432 56.400 -0.493 0.000 0.851 37 E CB 0.072 29.273 29.700 -0.831 0.000 0.795 37 E HN 0.428 nan 8.360 nan 0.000 0.492 38 Y N 0.412 120.735 120.300 0.038 0.000 2.446 38 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 38 Y C 0.184 176.199 175.900 0.192 0.000 0.984 38 Y CA -1.399 56.758 58.100 0.095 0.000 1.058 38 Y CB 1.166 39.669 38.460 0.072 0.000 1.220 38 Y HN -0.061 nan 8.280 nan 0.000 0.455 39 I N -1.503 119.250 120.570 0.305 0.000 2.676 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.309 39 I C 0.227 176.454 176.117 0.182 0.000 0.990 39 I CA -1.068 60.357 61.300 0.208 0.000 1.168 39 I CB 1.665 39.732 38.000 0.113 0.000 1.343 39 I HN 0.681 nan 8.210 nan 0.000 0.482 40 S N 2.542 118.264 115.700 0.036 0.000 3.491 40 S HA -0.241 4.229 4.470 -0.000 0.000 0.371 40 S C -0.112 174.475 174.600 -0.021 0.000 0.980 40 S CA 0.974 59.139 58.200 -0.059 0.000 1.204 40 S CB -2.540 60.650 63.200 -0.017 0.000 0.915 40 S HN 0.701 nan 8.310 nan 0.000 0.482 41 F N -1.084 118.872 119.950 0.011 0.000 2.378 41 F HA 0.736 5.263 4.527 -0.000 0.000 0.319 41 F C 0.511 176.296 175.800 -0.025 0.000 1.155 41 F CA -1.107 56.875 58.000 -0.030 0.000 1.157 41 F CB 0.583 39.552 39.000 -0.053 0.000 1.252 41 F HN 0.129 nan 8.300 nan 0.000 0.550 42 A N 2.590 125.490 122.820 0.134 0.000 3.004 42 A HA 0.256 4.576 4.320 -0.000 0.000 0.286 42 A C 0.625 178.304 177.584 0.157 0.000 1.632 42 A CA -0.666 51.405 52.037 0.056 0.000 1.339 42 A CB -1.553 17.481 19.000 0.056 0.000 1.136 42 A HN 0.850 nan 8.150 nan 0.000 0.577 43 N N 0.961 119.690 118.700 0.048 0.000 2.091 43 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 43 N C 1.249 176.848 175.510 0.148 0.000 1.021 43 N CA 2.197 55.356 53.050 0.182 0.000 0.862 43 N CB -0.753 37.744 38.487 0.017 0.000 1.018 43 N HN 0.661 nan 8.380 nan 0.000 0.429 44 C N -0.334 119.025 119.300 0.098 0.000 2.432 44 C HA 0.128 4.588 4.460 -0.000 0.000 0.282 44 C C 2.586 177.694 174.990 0.196 0.000 1.388 44 C CA 0.454 59.548 59.018 0.126 0.000 1.777 44 C CB -1.493 26.310 27.740 0.105 0.000 1.882 44 C HN 0.633 nan 8.230 nan 0.000 0.520 45 G N 0.311 109.226 108.800 0.192 0.000 2.712 45 G HA2 0.055 4.015 3.960 -0.000 0.000 0.212 45 G HA3 0.055 4.015 3.960 -0.000 0.000 0.212 45 G C 1.484 176.528 174.900 0.239 0.000 1.142 45 G CA 0.046 45.301 45.100 0.259 0.000 0.789 45 G HN 0.510 nan 8.290 nan 0.000 0.535 46 L N 0.801 122.125 121.223 0.168 0.000 2.021 46 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 46 L C 0.076 176.990 176.870 0.073 0.000 1.074 46 L CA 1.525 56.447 54.840 0.137 0.000 0.760 46 L CB -1.488 40.640 42.059 0.115 0.000 0.889 46 L HN 0.153 nan 8.230 nan 0.000 0.433 47 P HA -0.180 nan 4.420 nan 0.000 0.216 47 P C 1.243 178.380 177.300 -0.272 0.000 1.150 47 P CA 1.487 64.441 63.100 -0.243 0.000 0.837 47 P CB -0.078 31.341 31.700 -0.468 0.000 0.786 48 Y N -2.704 117.616 120.300 0.033 0.000 2.373 48 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 48 Y C 2.519 178.457 175.900 0.064 0.000 1.129 48 Y CA 0.814 58.931 58.100 0.028 0.000 1.226 48 Y CB -1.382 37.096 38.460 0.030 0.000 1.000 48 Y HN -0.022 nan 8.280 nan 0.000 0.549 49 Y N 0.444 120.799 120.300 0.092 0.000 2.163 49 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 49 Y C 2.060 177.958 175.900 -0.004 0.000 1.136 49 Y CA 1.069 59.191 58.100 0.036 0.000 1.147 49 Y CB -0.693 37.775 38.460 0.014 0.000 0.987 49 Y HN 0.060 nan 8.280 nan 0.000 0.509 50 I N 0.044 120.511 120.570 -0.171 0.000 2.194 50 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 50 I C 2.528 178.524 176.117 -0.202 0.000 1.093 50 I CA 1.716 62.863 61.300 -0.254 0.000 1.355 50 I CB -0.952 36.951 38.000 -0.162 0.000 1.046 50 I HN 0.384 nan 8.210 nan 0.000 0.413 51 G N -0.443 108.284 108.800 -0.122 0.000 2.598 51 G HA2 0.115 4.075 3.960 -0.000 0.000 0.215 51 G HA3 0.115 4.075 3.960 -0.000 0.000 0.215 51 G C 1.410 176.282 174.900 -0.046 0.000 1.131 51 G CA 0.602 45.659 45.100 -0.072 0.000 0.785 51 G HN 0.625 nan 8.290 nan 0.000 0.539 52 G N -1.109 107.650 108.800 -0.069 0.000 2.159 52 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 52 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 52 G C 1.130 176.048 174.900 0.030 0.000 0.977 52 G CA 0.565 45.639 45.100 -0.042 0.000 0.652 52 G HN 0.483 nan 8.290 nan 0.000 0.531 53 V N 0.376 120.337 119.914 0.078 0.000 2.379 53 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 53 V C 1.726 177.877 176.094 0.094 0.000 1.044 53 V CA 1.672 64.028 62.300 0.094 0.000 1.036 53 V CB -0.116 31.795 31.823 0.147 0.000 0.664 53 V HN 0.476 nan 8.190 nan 0.000 0.453 54 I N 1.428 122.090 120.570 0.153 0.000 2.312 54 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 54 I C 1.467 177.716 176.117 0.221 0.000 1.031 54 I CA 0.120 61.522 61.300 0.169 0.000 1.293 54 I CB 1.450 39.577 38.000 0.210 0.000 1.403 54 I HN 0.259 nan 8.210 nan 0.000 0.484 55 T N 0.619 115.263 114.554 0.150 0.000 3.051 55 T HA 0.106 4.456 4.350 -0.000 0.000 0.255 55 T C 0.654 175.462 174.700 0.181 0.000 1.085 55 T CA 0.119 62.302 62.100 0.139 0.000 1.109 55 T CB 0.089 69.001 68.868 0.073 0.000 0.921 55 T HN 0.505 nan 8.240 nan 0.000 0.488 56 E N 1.221 121.503 120.200 0.137 0.000 2.102 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 56 E C 1.050 177.618 176.600 -0.052 0.000 0.894 56 E CA -0.565 55.873 56.400 0.062 0.000 0.746 56 E CB 0.943 30.655 29.700 0.019 0.000 1.129 56 E HN 0.203 nan 8.360 nan 0.000 0.416 57 R N 2.875 123.285 120.500 -0.149 0.000 2.133 57 R HA -0.275 4.065 4.340 -0.000 0.000 0.247 57 R C 1.757 177.838 176.300 -0.364 0.000 1.151 57 R CA 1.951 57.707 56.100 -0.573 0.000 0.971 57 R CB 0.155 30.197 30.300 -0.430 0.000 0.866 57 R HN 0.432 nan 8.270 nan 0.000 0.447 58 Q N 0.732 120.418 119.800 -0.191 0.000 2.224 58 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 58 Q C 1.404 177.333 176.000 -0.119 0.000 0.970 58 Q CA 1.588 57.306 55.803 -0.142 0.000 0.865 58 Q CB 0.139 28.833 28.738 -0.073 0.000 0.922 58 Q HN 0.290 nan 8.270 nan 0.000 0.445 59 K N -0.399 119.939 120.400 -0.104 0.000 2.362 59 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 59 K C 1.501 178.057 176.600 -0.073 0.000 1.046 59 K CA 0.679 56.926 56.287 -0.065 0.000 0.952 59 K CB -0.009 32.471 32.500 -0.034 0.000 0.753 59 K HN 0.301 nan 8.250 nan 0.000 0.466 60 L N 0.939 122.081 121.223 -0.136 0.000 2.465 60 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 60 L C 0.608 177.442 176.870 -0.061 0.000 1.145 60 L CA 0.309 55.086 54.840 -0.106 0.000 0.834 60 L CB -0.160 41.774 42.059 -0.208 0.000 0.944 60 L HN 0.097 nan 8.230 nan 0.000 0.451 61 L N 0.096 121.263 121.223 -0.093 0.000 2.282 61 L HA 0.123 4.463 4.340 -0.000 0.000 0.287 61 L C 1.208 178.078 176.870 0.001 0.000 1.075 61 L CA -0.491 54.325 54.840 -0.040 0.000 0.839 61 L CB 1.312 43.326 42.059 -0.074 0.000 1.219 61 L HN -0.122 nan 8.230 nan 0.000 0.434 62 V N 1.744 121.672 119.914 0.022 0.000 2.379 62 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 62 V C 0.929 177.039 176.094 0.026 0.000 1.044 62 V CA 1.343 63.651 62.300 0.013 0.000 1.036 62 V CB -0.312 31.509 31.823 -0.003 0.000 0.664 62 V HN 0.746 nan 8.190 nan 0.000 0.453 63 Q N -0.036 119.792 119.800 0.046 0.000 2.397 63 Q HA 0.438 4.777 4.340 -0.000 0.000 0.275 63 Q C -0.395 175.652 176.000 0.079 0.000 1.090 63 Q CA -0.220 55.620 55.803 0.061 0.000 0.809 63 Q CB 2.212 30.995 28.738 0.075 0.000 1.362 63 Q HN 0.488 nan 8.270 nan 0.000 0.431 64 T N -2.834 111.763 114.554 0.072 0.000 2.928 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 64 T C 1.338 176.088 174.700 0.083 0.000 1.008 64 T CA -0.639 61.514 62.100 0.088 0.000 1.057 64 T CB 0.968 69.876 68.868 0.068 0.000 1.018 64 T HN 0.228 nan 8.240 nan 0.000 0.493 65 V N 1.541 121.508 119.914 0.088 0.000 2.255 65 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 65 V C 2.808 178.933 176.094 0.052 0.000 1.051 65 V CA 2.401 64.743 62.300 0.069 0.000 1.018 65 V CB -1.004 30.851 31.823 0.054 0.000 0.641 65 V HN 1.092 nan 8.190 nan 0.000 0.445 66 E N 0.038 120.264 120.200 0.042 0.000 2.033 66 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 66 E C 1.598 178.210 176.600 0.019 0.000 1.011 66 E CA 1.077 57.493 56.400 0.026 0.000 0.815 66 E CB 0.027 29.740 29.700 0.021 0.000 0.755 66 E HN 0.509 nan 8.360 nan 0.000 0.451 70 K N 2.543 122.942 120.400 -0.001 0.000 2.001 70 K HA 0.191 4.511 4.320 -0.000 0.000 0.208 70 K C 2.183 178.726 176.600 -0.095 0.000 1.048 70 K CA 1.822 58.088 56.287 -0.036 0.000 0.932 70 K CB -0.396 32.081 32.500 -0.040 0.000 0.715 70 K HN 0.352 nan 8.250 nan 0.000 0.437 71 R N -1.157 119.235 120.500 -0.179 0.000 2.083 71 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 71 R C 0.852 176.840 176.300 -0.521 0.000 1.137 71 R CA 1.868 57.707 56.100 -0.435 0.000 0.951 71 R CB -0.194 29.699 30.300 -0.678 0.000 0.851 71 R HN 0.203 nan 8.270 nan 0.000 0.434 72 F N 0.508 120.454 119.950 -0.007 0.000 2.647 72 F HA 0.257 4.784 4.527 -0.000 0.000 0.300 72 F C 0.265 176.063 175.800 -0.004 0.000 1.106 72 F CA -0.639 57.356 58.000 -0.009 0.000 1.313 72 F CB -0.118 38.874 39.000 -0.013 0.000 1.007 72 F HN 0.068 nan 8.300 nan 0.000 0.536 73 N N 1.546 120.304 118.700 0.097 0.000 2.699 73 N HA -0.204 4.536 4.740 -0.000 0.000 0.256 73 N C -1.146 174.414 175.510 0.084 0.000 0.993 73 N CA 0.272 53.363 53.050 0.069 0.000 0.759 73 N CB -0.923 37.595 38.487 0.052 0.000 0.906 73 N HN 0.013 nan 8.380 nan 0.000 0.541 74 L N 0.650 121.932 121.223 0.097 0.000 2.307 74 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 74 L C 0.483 177.388 176.870 0.058 0.000 1.051 74 L CA -0.420 54.469 54.840 0.082 0.000 0.804 74 L CB 1.346 43.463 42.059 0.098 0.000 1.197 74 L HN 0.153 nan 8.230 nan 0.000 0.431 75 D N 4.289 124.718 120.400 0.049 0.000 2.435 75 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 75 D C -0.378 175.950 176.300 0.046 0.000 1.215 75 D CA -0.011 54.015 54.000 0.044 0.000 0.947 75 D CB -0.003 40.823 40.800 0.043 0.000 1.048 75 D HN 0.305 nan 8.370 nan 0.000 0.512 76 I N 3.956 124.552 120.570 0.045 0.000 2.336 76 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 76 I C 0.580 176.722 176.117 0.042 0.000 0.991 76 I CA -0.716 60.610 61.300 0.044 0.000 1.227 76 I CB 1.226 39.255 38.000 0.048 0.000 1.366 76 I HN -0.008 nan 8.210 nan 0.000 0.466 77 R N 6.182 126.710 120.500 0.047 0.000 2.363 77 R HA 0.398 4.738 4.340 -0.000 0.000 0.297 77 R C -0.464 175.859 176.300 0.039 0.000 1.208 77 R CA -0.578 55.553 56.100 0.052 0.000 1.121 77 R CB 1.473 31.825 30.300 0.086 0.000 1.124 77 R HN 0.556 nan 8.270 nan 0.000 0.561 78 V N 0.231 120.157 119.914 0.020 0.000 3.336 78 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 78 V C 1.094 177.183 176.094 -0.008 0.000 1.073 78 V CA -0.779 61.521 62.300 -0.001 0.000 1.074 78 V CB 0.480 32.283 31.823 -0.033 0.000 1.161 78 V HN 0.841 nan 8.190 nan 0.000 0.460 79 L N -0.120 121.086 121.223 -0.027 0.000 3.781 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.426 79 L C 0.291 177.164 176.870 0.006 0.000 1.197 79 L CA 0.777 55.603 54.840 -0.023 0.000 0.907 79 L CB -2.017 40.019 42.059 -0.038 0.000 1.812 79 L HN 0.898 nan 8.230 nan 0.000 0.956 80 S N -0.144 115.564 115.700 0.013 0.000 2.707 80 S HA 0.396 4.866 4.470 -0.000 0.000 0.303 80 S C -0.233 174.367 174.600 -0.000 0.000 1.132 80 S CA -0.658 57.556 58.200 0.023 0.000 1.046 80 S CB 2.413 65.645 63.200 0.054 0.000 1.004 80 S HN 0.268 nan 8.310 nan 0.000 0.483 81 E N 2.748 122.939 120.200 -0.015 0.000 2.156 81 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 81 E C -0.849 175.719 176.600 -0.053 0.000 0.965 81 E CA -0.614 55.771 56.400 -0.025 0.000 0.789 81 E CB 0.957 30.648 29.700 -0.017 0.000 1.098 81 E HN 0.364 nan 8.360 nan 0.000 0.397 82 V N 5.856 125.741 119.914 -0.049 0.000 2.446 82 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 82 V C 1.204 177.271 176.094 -0.046 0.000 1.030 82 V CA 0.112 62.375 62.300 -0.062 0.000 1.033 82 V CB 0.767 32.560 31.823 -0.050 0.000 0.993 82 V HN 0.698 nan 8.190 nan 0.000 0.477 83 V N 1.850 121.732 119.914 -0.052 0.000 3.621 83 V HA 0.453 4.572 4.120 -0.000 0.000 0.263 83 V C 0.482 176.562 176.094 -0.024 0.000 1.272 83 V CA 0.470 62.749 62.300 -0.034 0.000 1.080 83 V CB -0.168 31.635 31.823 -0.034 0.000 0.816 83 V HN 0.752 nan 8.190 nan 0.000 0.451 84 K N 0.177 120.562 120.400 -0.025 0.000 2.569 84 K HA 0.596 4.916 4.320 -0.000 0.000 0.259 84 K C -1.810 174.794 176.600 0.006 0.000 0.932 84 K CA -0.716 55.566 56.287 -0.008 0.000 0.833 84 K CB 2.539 35.035 32.500 -0.006 0.000 1.340 84 K HN 0.258 nan 8.250 nan 0.000 0.429 85 I N 3.225 123.808 120.570 0.022 0.000 2.359 85 I HA 0.289 4.459 4.170 -0.000 0.000 0.294 85 I C -0.426 175.735 176.117 0.073 0.000 0.987 85 I CA -0.902 60.435 61.300 0.060 0.000 1.225 85 I CB 1.488 39.517 38.000 0.047 0.000 1.366 85 I HN 0.418 nan 8.210 nan 0.000 0.466 86 N N 6.970 125.735 118.700 0.108 0.000 2.800 86 N HA 0.125 4.865 4.740 -0.000 0.000 0.240 86 N C 0.533 176.102 175.510 0.097 0.000 1.096 86 N CA -0.434 52.661 53.050 0.074 0.000 0.877 86 N CB 1.355 39.867 38.487 0.041 0.000 1.138 86 N HN 0.661 nan 8.380 nan 0.000 0.509 87 K N 0.981 121.445 120.400 0.107 0.000 2.116 87 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 87 K C 1.087 177.746 176.600 0.098 0.000 1.052 87 K CA 0.965 57.345 56.287 0.155 0.000 0.952 87 K CB 0.155 32.735 32.500 0.133 0.000 0.729 87 K HN 0.171 nan 8.250 nan 0.000 0.446 88 E N 1.701 121.932 120.200 0.052 0.000 2.285 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 88 E C 1.580 178.175 176.600 -0.010 0.000 0.997 88 E CA 1.092 57.510 56.400 0.030 0.000 0.845 88 E CB -0.065 29.648 29.700 0.021 0.000 0.782 88 E HN 0.663 nan 8.360 nan 0.000 0.491 89 E N 1.527 121.710 120.200 -0.028 0.000 2.385 89 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 89 E C -0.219 176.281 176.600 -0.167 0.000 1.013 89 E CA 0.087 56.446 56.400 -0.069 0.000 0.866 89 E CB 0.000 29.674 29.700 -0.043 0.000 0.832 89 E HN 0.005 nan 8.360 nan 0.000 0.500 90 K N 1.109 121.366 120.400 -0.238 0.000 3.244 90 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 90 K C -0.939 175.185 176.600 -0.793 0.000 1.016 90 K CA 0.868 56.723 56.287 -0.721 0.000 0.754 90 K CB -2.024 30.046 32.500 -0.718 0.000 1.326 90 K HN 0.370 nan 8.250 nan 0.000 0.465 91 T N -2.209 112.184 114.554 -0.267 0.000 2.896 91 T HA 0.794 5.144 4.350 -0.000 0.000 0.297 91 T C 0.059 174.892 174.700 0.221 0.000 1.108 91 T CA -1.148 60.943 62.100 -0.014 0.000 1.004 91 T CB 2.074 70.934 68.868 -0.013 0.000 1.159 91 T HN 0.311 nan 8.240 nan 0.000 0.499 92 I N -1.201 119.494 120.570 0.209 0.000 2.693 92 I HA 0.752 4.921 4.170 -0.000 0.000 0.303 92 I C -0.704 175.409 176.117 -0.007 0.000 1.025 92 I CA -0.969 60.394 61.300 0.104 0.000 1.086 92 I CB 2.333 40.374 38.000 0.069 0.000 1.268 92 I HN 0.540 nan 8.210 nan 0.000 0.440 93 T N 5.663 120.187 114.554 -0.050 0.000 2.767 93 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 93 T C -0.183 174.398 174.700 -0.198 0.000 0.973 93 T CA -0.169 61.858 62.100 -0.121 0.000 0.996 93 T CB 0.826 69.653 68.868 -0.068 0.000 0.927 93 T HN 0.365 nan 8.240 nan 0.000 0.456 94 I N 2.850 123.180 120.570 -0.401 0.000 2.474 94 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 94 I C 0.087 175.991 176.117 -0.355 0.000 1.005 94 I CA -0.906 60.126 61.300 -0.448 0.000 1.113 94 I CB 2.004 39.556 38.000 -0.748 0.000 1.289 94 I HN 0.313 nan 8.210 nan 0.000 0.436 95 K N 5.498 125.806 120.400 -0.153 0.000 2.293 95 K HA 0.244 4.564 4.320 -0.000 0.000 0.267 95 K C -0.505 176.104 176.600 0.016 0.000 1.010 95 K CA -0.623 55.637 56.287 -0.045 0.000 0.875 95 K CB 0.928 33.413 32.500 -0.025 0.000 1.106 95 K HN 0.520 nan 8.250 nan 0.000 0.450 96 N N 4.313 123.069 118.700 0.094 0.000 2.416 96 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 96 N C 0.771 176.310 175.510 0.048 0.000 1.195 96 N CA 0.084 53.193 53.050 0.098 0.000 0.943 96 N CB 1.083 39.650 38.487 0.133 0.000 1.115 96 N HN 0.396 nan 8.380 nan 0.000 0.481 97 V N 3.422 123.352 119.914 0.027 0.000 2.515 97 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 97 V C 2.052 178.152 176.094 0.010 0.000 1.058 97 V CA 1.669 63.976 62.300 0.013 0.000 1.064 97 V CB -0.616 31.208 31.823 0.002 0.000 0.675 97 V HN 0.656 nan 8.190 nan 0.000 0.461 98 T N 0.306 114.866 114.554 0.010 0.000 2.668 98 T HA -0.163 4.187 4.350 -0.000 0.000 0.262 98 T C 1.944 176.650 174.700 0.011 0.000 1.045 98 T CA 2.178 64.281 62.100 0.005 0.000 1.152 98 T CB -0.407 68.461 68.868 0.000 0.000 0.864 98 T HN 0.706 nan 8.240 nan 0.000 0.419 99 T N -0.932 113.634 114.554 0.020 0.000 3.065 99 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 99 T C 0.990 175.705 174.700 0.026 0.000 1.099 99 T CA 0.259 62.371 62.100 0.020 0.000 1.063 99 T CB -0.176 68.705 68.868 0.022 0.000 0.948 99 T HN 0.309 nan 8.240 nan 0.000 0.506 100 N N 1.776 120.494 118.700 0.031 0.000 2.863 100 N HA -0.143 4.597 4.740 -0.000 0.000 0.245 100 N C -0.210 175.328 175.510 0.046 0.000 1.001 100 N CA 1.391 54.460 53.050 0.032 0.000 0.901 100 N CB -1.197 37.303 38.487 0.021 0.000 1.124 100 N HN 0.938 nan 8.380 nan 0.000 0.582 101 E N 0.913 121.152 120.200 0.065 0.000 2.373 101 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 101 E C 0.384 177.072 176.600 0.148 0.000 1.032 101 E CA -0.076 56.381 56.400 0.095 0.000 0.889 101 E CB 0.837 30.590 29.700 0.089 0.000 0.984 101 E HN 0.276 nan 8.360 nan 0.000 0.425 102 T N 0.597 115.235 114.554 0.141 0.000 2.908 102 T HA 0.612 4.962 4.350 -0.000 0.000 0.290 102 T C -0.779 174.047 174.700 0.209 0.000 1.034 102 T CA -0.776 61.391 62.100 0.112 0.000 1.010 102 T CB 0.862 69.743 68.868 0.021 0.000 1.068 102 T HN 0.654 nan 8.240 nan 0.000 0.481 103 Y N -0.706 119.601 120.300 0.012 0.000 2.689 103 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 103 Y C -1.461 174.450 175.900 0.019 0.000 1.208 103 Y CA -1.470 56.638 58.100 0.013 0.000 1.055 103 Y CB 0.707 39.174 38.460 0.012 0.000 1.304 103 Y HN 0.540 nan 8.280 nan 0.000 0.455 104 N N 1.360 120.137 118.700 0.129 0.000 2.430 104 N HA 0.381 5.121 4.740 -0.000 0.000 0.292 104 N C -1.491 174.108 175.510 0.149 0.000 1.051 104 N CA -0.645 52.437 53.050 0.053 0.000 0.917 104 N CB 1.780 40.297 38.487 0.050 0.000 1.164 104 N HN 0.700 nan 8.380 nan 0.000 0.484 105 E N 0.755 121.012 120.200 0.095 0.000 2.185 105 E HA 0.610 4.960 4.350 -0.000 0.000 0.261 105 E C -1.086 175.589 176.600 0.126 0.000 0.879 105 E CA -0.762 55.730 56.400 0.153 0.000 0.756 105 E CB 1.070 30.872 29.700 0.170 0.000 1.152 105 E HN 0.608 nan 8.360 nan 0.000 0.416 106 A N 4.023 126.889 122.820 0.075 0.000 2.407 106 A HA 0.495 4.815 4.320 -0.000 0.000 0.248 106 A C -0.921 176.702 177.584 0.066 0.000 1.082 106 A CA -0.077 51.954 52.037 -0.011 0.000 0.785 106 A CB -0.075 18.898 19.000 -0.045 0.000 1.020 106 A HN 0.664 nan 8.150 nan 0.000 0.489 107 Y N -1.288 119.014 120.300 0.002 0.000 2.553 107 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 107 Y C -0.252 175.633 175.900 -0.026 0.000 1.019 107 Y CA -1.198 56.902 58.100 0.001 0.000 1.032 107 Y CB 1.339 39.809 38.460 0.017 0.000 1.284 107 Y HN 0.485 nan 8.280 nan 0.000 0.466 108 D N 1.237 121.745 120.400 0.180 0.000 2.262 108 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 108 D C -0.296 176.152 176.300 0.248 0.000 0.964 108 D CA 1.030 55.083 54.000 0.089 0.000 0.875 108 D CB 0.943 41.761 40.800 0.030 0.000 0.996 108 D HN 0.295 nan 8.370 nan 0.000 0.497 109 V N 1.662 121.750 119.914 0.290 0.000 2.638 109 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 109 V C -0.891 175.248 176.094 0.074 0.000 1.052 109 V CA -0.923 61.525 62.300 0.248 0.000 0.885 109 V CB 2.709 34.614 31.823 0.137 0.000 0.999 109 V HN -0.065 nan 8.190 nan 0.000 0.424 110 L N 6.201 127.355 121.223 -0.114 0.000 2.341 110 L HA 0.718 5.057 4.340 -0.000 0.000 0.278 110 L C -0.839 175.975 176.870 -0.093 0.000 1.005 110 L CA 0.052 54.662 54.840 -0.383 0.000 0.818 110 L CB 1.429 42.879 42.059 -1.015 0.000 1.259 110 L HN 0.577 nan 8.230 nan 0.000 0.418 111 I N 6.065 126.583 120.570 -0.087 0.000 2.418 111 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 111 I C -0.862 175.217 176.117 -0.064 0.000 1.008 111 I CA -0.474 60.808 61.300 -0.030 0.000 1.104 111 I CB 1.591 39.552 38.000 -0.065 0.000 1.264 111 I HN 0.417 nan 8.210 nan 0.000 0.438 112 L N 5.407 126.602 121.223 -0.045 0.000 2.265 112 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 112 L C 0.358 177.189 176.870 -0.064 0.000 1.033 112 L CA -0.106 54.701 54.840 -0.055 0.000 0.814 112 L CB 1.409 43.442 42.059 -0.043 0.000 1.203 112 L HN 0.552 nan 8.230 nan 0.000 0.423 113 S N 4.147 119.805 115.700 -0.070 0.000 2.300 113 S HA 0.354 4.824 4.470 -0.000 0.000 0.172 113 S C -1.704 172.862 174.600 -0.057 0.000 1.484 113 S CA -0.811 57.340 58.200 -0.081 0.000 1.265 113 S CB 0.468 63.600 63.200 -0.112 0.000 1.313 113 S HN 0.478 nan 8.310 nan 0.000 0.387 114 P HA 0.311 nan 4.420 nan 0.000 0.261 114 P C 1.017 178.311 177.300 -0.010 0.000 1.268 114 P CA 0.586 63.674 63.100 -0.020 0.000 0.833 114 P CB 0.032 31.723 31.700 -0.016 0.000 1.231 115 G N 0.615 109.403 108.800 -0.020 0.000 2.512 115 G HA2 0.082 4.042 3.960 -0.000 0.000 0.240 115 G HA3 0.082 4.042 3.960 -0.000 0.000 0.240 115 G C -0.683 174.218 174.900 0.003 0.000 1.246 115 G CA -0.270 44.824 45.100 -0.011 0.000 0.919 115 G HN 0.568 nan 8.290 nan 0.000 0.577 116 A N -0.331 122.498 122.820 0.015 0.000 2.449 116 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 116 A C -0.160 177.443 177.584 0.032 0.000 1.048 116 A CA 0.493 52.542 52.037 0.021 0.000 0.708 116 A CB 1.476 20.488 19.000 0.019 0.000 1.274 116 A HN 1.529 nan 8.150 nan 0.000 0.410 117 K N 1.969 122.388 120.400 0.030 0.000 2.118 117 K HA 0.716 5.036 4.320 -0.000 0.000 0.254 117 K C -2.814 173.807 176.600 0.035 0.000 0.961 117 K CA -1.966 54.342 56.287 0.036 0.000 0.876 117 K CB 1.571 34.089 32.500 0.030 0.000 1.077 117 K HN 0.351 nan 8.250 nan 0.000 0.440 118 P HA 0.016 nan 4.420 nan 0.000 0.268 118 P C -0.394 176.923 177.300 0.029 0.000 1.205 118 P CA 0.075 63.197 63.100 0.037 0.000 0.771 118 P CB 0.406 32.131 31.700 0.041 0.000 0.858 119 I N 2.585 123.172 120.570 0.028 0.000 2.452 119 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 119 I C 0.357 176.485 176.117 0.019 0.000 1.079 119 I CA -0.192 61.121 61.300 0.022 0.000 1.387 119 I CB 0.560 38.575 38.000 0.024 0.000 1.404 119 I HN 0.020 nan 8.210 nan 0.000 0.522 120 V N 8.781 128.703 119.914 0.013 0.000 2.328 120 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 120 V C -1.686 174.410 176.094 0.004 0.000 1.021 120 V CA -1.390 60.914 62.300 0.007 0.000 0.838 120 V CB 0.874 32.698 31.823 0.002 0.000 0.999 120 V HN 0.651 nan 8.190 nan 0.000 0.447 121 P HA 0.203 nan 4.420 nan 0.000 0.277 121 P C -0.156 177.143 177.300 -0.001 0.000 1.240 121 P CA -0.329 62.773 63.100 0.004 0.000 0.798 121 P CB 1.183 32.887 31.700 0.006 0.000 0.979 122 S N 1.942 117.642 115.700 -0.000 0.000 3.530 122 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 122 S C 0.214 174.812 174.600 -0.004 0.000 1.280 122 S CA -0.602 57.596 58.200 -0.003 0.000 0.946 122 S CB -1.670 61.530 63.200 -0.001 0.000 1.501 122 S HN 0.231 nan 8.310 nan 0.000 0.498 123 I N 6.353 126.918 120.570 -0.007 0.000 2.353 123 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 123 I C -1.909 174.201 176.117 -0.011 0.000 0.992 123 I CA -2.668 58.627 61.300 -0.008 0.000 1.268 123 I CB 1.510 39.504 38.000 -0.010 0.000 1.387 123 I HN 0.337 nan 8.210 nan 0.000 0.478 124 P HA 0.059 nan 4.420 nan 0.000 0.267 124 P C 0.724 178.016 177.300 -0.014 0.000 1.205 124 P CA 0.498 63.592 63.100 -0.010 0.000 0.765 124 P CB 0.822 32.517 31.700 -0.007 0.000 0.828 125 G N 3.180 111.970 108.800 -0.017 0.000 2.175 125 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 125 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 125 G C 0.778 175.659 174.900 -0.032 0.000 0.982 125 G CA 0.167 45.253 45.100 -0.022 0.000 0.641 125 G HN 0.537 nan 8.290 nan 0.000 0.527 126 I N 0.500 121.050 120.570 -0.033 0.000 2.394 126 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 126 I C 2.412 178.496 176.117 -0.055 0.000 1.136 126 I CA 2.216 63.489 61.300 -0.046 0.000 1.425 126 I CB 0.062 38.039 38.000 -0.038 0.000 1.079 126 I HN 0.332 nan 8.210 nan 0.000 0.425 127 E N 0.587 120.762 120.200 -0.042 0.000 2.106 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 127 E C 1.778 178.350 176.600 -0.047 0.000 0.984 127 E CA 1.183 57.558 56.400 -0.042 0.000 0.806 127 E CB -0.000 29.683 29.700 -0.028 0.000 0.750 127 E HN 0.490 nan 8.360 nan 0.000 0.458 128 E N 0.241 120.416 120.200 -0.042 0.000 2.481 128 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 128 E C -0.042 176.524 176.600 -0.056 0.000 1.047 128 E CA 0.406 56.782 56.400 -0.040 0.000 0.867 128 E CB 0.341 30.025 29.700 -0.028 0.000 0.858 128 E HN 0.150 nan 8.360 nan 0.000 0.513 129 A N 1.563 124.336 122.820 -0.078 0.000 2.475 129 A HA 0.041 4.361 4.320 -0.000 0.000 0.293 129 A C 0.696 178.180 177.584 -0.167 0.000 1.252 129 A CA -0.096 51.875 52.037 -0.111 0.000 0.920 129 A CB 0.065 18.991 19.000 -0.123 0.000 1.125 129 A HN 0.090 nan 8.150 nan 0.000 0.528 130 K N 2.527 122.845 120.400 -0.137 0.000 2.057 130 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 130 K C 1.156 177.561 176.600 -0.326 0.000 1.050 130 K CA 1.632 57.832 56.287 -0.146 0.000 0.935 130 K CB 0.048 32.528 32.500 -0.032 0.000 0.715 130 K HN 0.670 nan 8.250 nan 0.000 0.439 131 A N 1.692 124.278 122.820 -0.390 0.000 3.003 131 A HA 0.193 4.513 4.320 -0.000 0.000 0.301 131 A C -0.340 176.778 177.584 -0.776 0.000 1.280 131 A CA -0.431 51.187 52.037 -0.698 0.000 0.973 131 A CB 0.119 18.805 19.000 -0.523 0.000 1.110 131 A HN 0.109 nan 8.150 nan 0.000 0.590 132 L N 0.485 121.191 121.223 -0.863 0.000 2.282 132 L HA 0.772 5.112 4.340 -0.000 0.000 0.288 132 L C -1.778 174.585 176.870 -0.845 0.000 1.033 132 L CA -0.218 54.264 54.840 -0.596 0.000 0.807 132 L CB 0.687 42.556 42.059 -0.318 0.000 1.209 132 L HN 0.304 nan 8.230 nan 0.000 0.423 133 F N 1.869 121.764 119.950 -0.091 0.000 2.565 133 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 133 F C 0.562 176.338 175.800 -0.040 0.000 1.091 133 F CA -0.629 57.331 58.000 -0.067 0.000 0.915 133 F CB 2.348 41.301 39.000 -0.078 0.000 1.208 133 F HN 0.523 nan 8.300 nan 0.000 0.453 134 T N 0.055 114.704 114.554 0.158 0.000 2.952 134 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 134 T C -1.370 173.392 174.700 0.104 0.000 1.024 134 T CA -0.802 61.359 62.100 0.101 0.000 1.029 134 T CB 1.982 70.888 68.868 0.063 0.000 1.094 134 T HN 0.495 nan 8.240 nan 0.000 0.515 135 L N 1.105 122.372 121.223 0.073 0.000 2.372 135 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 135 L C 0.535 177.449 176.870 0.072 0.000 0.989 135 L CA -0.374 54.503 54.840 0.062 0.000 0.841 135 L CB 1.346 43.428 42.059 0.039 0.000 1.225 135 L HN 0.921 nan 8.230 nan 0.000 0.414 136 R N 2.475 123.024 120.500 0.081 0.000 2.622 136 R HA 0.299 4.639 4.340 -0.000 0.000 0.180 136 R C -0.188 176.209 176.300 0.162 0.000 0.813 136 R CA 0.427 56.598 56.100 0.117 0.000 1.049 136 R CB 0.511 30.875 30.300 0.106 0.000 1.438 136 R HN 0.781 nan 8.270 nan 0.000 0.636 137 N N -1.500 117.232 118.700 0.054 0.000 3.091 137 N HA 0.133 4.873 4.740 -0.000 0.000 0.329 137 N C 0.715 176.076 175.510 -0.248 0.000 1.430 137 N CA -0.556 52.407 53.050 -0.144 0.000 0.755 137 N CB 0.401 38.802 38.487 -0.143 0.000 1.626 137 N HN -0.189 nan 8.380 nan 0.000 0.614 138 V N -0.220 119.404 119.914 -0.484 0.000 2.270 138 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 138 V C -1.017 175.018 176.094 -0.098 0.000 1.043 138 V CA 1.807 63.921 62.300 -0.310 0.000 1.014 138 V CB -1.676 29.885 31.823 -0.437 0.000 0.645 138 V HN 0.600 nan 8.190 nan 0.000 0.447 139 P HA -0.147 nan 4.420 nan 0.000 0.216 139 P C 1.127 178.439 177.300 0.021 0.000 1.153 139 P CA 1.587 64.696 63.100 0.014 0.000 0.858 139 P CB -0.090 31.622 31.700 0.019 0.000 0.789 140 D N -1.293 119.114 120.400 0.012 0.000 2.123 140 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 140 D C 1.841 178.142 176.300 0.002 0.000 0.992 140 D CA 1.527 55.548 54.000 0.036 0.000 0.833 140 D CB -0.988 39.837 40.800 0.042 0.000 0.954 140 D HN 0.183 nan 8.370 nan 0.000 0.455 141 T N 1.191 115.745 114.554 0.000 0.000 2.737 141 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 141 T C 1.371 176.093 174.700 0.037 0.000 1.038 141 T CA 1.207 63.321 62.100 0.024 0.000 1.144 141 T CB -0.309 68.610 68.868 0.084 0.000 0.866 141 T HN 0.052 nan 8.240 nan 0.000 0.434 142 D N 0.847 121.285 120.400 0.063 0.000 2.116 142 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 142 D C 2.251 178.559 176.300 0.014 0.000 0.998 142 D CA 1.081 55.125 54.000 0.072 0.000 0.836 142 D CB -0.306 40.534 40.800 0.067 0.000 0.951 142 D HN 0.275 nan 8.370 nan 0.000 0.449 143 R N 0.171 120.673 120.500 0.003 0.000 2.073 143 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 143 R C 2.545 178.729 176.300 -0.194 0.000 1.134 143 R CA 0.897 57.000 56.100 0.006 0.000 0.952 143 R CB -0.263 30.102 30.300 0.108 0.000 0.850 143 R HN 0.174 nan 8.270 nan 0.000 0.433 144 I N 0.490 120.811 120.570 -0.415 0.000 2.179 144 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 144 I C 2.522 178.433 176.117 -0.344 0.000 1.088 144 I CA 1.343 62.203 61.300 -0.732 0.000 1.357 144 I CB -0.234 37.429 38.000 -0.561 0.000 1.051 144 I HN 0.193 nan 8.210 nan 0.000 0.409 145 K N 0.882 121.157 120.400 -0.207 0.000 2.097 145 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 145 K C 2.215 178.755 176.600 -0.100 0.000 1.050 145 K CA 1.305 57.490 56.287 -0.169 0.000 0.938 145 K CB -0.095 32.275 32.500 -0.217 0.000 0.718 145 K HN 0.300 nan 8.250 nan 0.000 0.442 146 A N 0.194 122.983 122.820 -0.052 0.000 1.902 146 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 146 A C 2.014 179.602 177.584 0.007 0.000 1.181 146 A CA 1.377 53.409 52.037 -0.009 0.000 0.623 146 A CB -0.815 18.203 19.000 0.030 0.000 0.818 146 A HN 0.528 nan 8.150 nan 0.000 0.443 147 Y N 0.422 120.671 120.300 -0.085 0.000 2.145 147 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 147 Y C 2.023 177.900 175.900 -0.038 0.000 1.145 147 Y CA 1.918 60.003 58.100 -0.025 0.000 1.148 147 Y CB -0.250 38.222 38.460 0.021 0.000 0.981 147 Y HN 0.276 nan 8.280 nan 0.000 0.507 148 I N 0.275 120.875 120.570 0.051 0.000 2.127 148 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 148 I C 1.917 177.982 176.117 -0.087 0.000 1.075 148 I CA 1.853 63.145 61.300 -0.012 0.000 1.334 148 I CB -0.514 37.467 38.000 -0.032 0.000 1.040 148 I HN 0.204 nan 8.210 nan 0.000 0.405 149 D N 0.481 120.831 120.400 -0.084 0.000 2.178 149 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 149 D C 2.081 178.328 176.300 -0.089 0.000 0.980 149 D CA 1.268 55.222 54.000 -0.078 0.000 0.842 149 D CB -0.155 40.606 40.800 -0.066 0.000 0.948 149 D HN 0.509 nan 8.370 nan 0.000 0.472 150 E N -0.321 119.806 120.200 -0.122 0.000 2.162 150 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 150 E C 1.568 178.053 176.600 -0.191 0.000 0.953 150 E CA 0.352 56.674 56.400 -0.129 0.000 0.849 150 E CB 0.344 29.983 29.700 -0.103 0.000 0.810 150 E HN -0.035 nan 8.360 nan 0.000 0.470 151 K N 0.640 120.828 120.400 -0.353 0.000 2.393 151 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 151 K C -0.173 176.274 176.600 -0.256 0.000 1.026 151 K CA 0.183 56.223 56.287 -0.413 0.000 1.064 151 K CB 0.529 32.504 32.500 -0.875 0.000 0.833 151 K HN -0.073 nan 8.250 nan 0.000 0.521 152 K N 1.035 121.325 120.400 -0.183 0.000 3.257 152 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 152 K C -2.461 174.124 176.600 -0.026 0.000 0.984 152 K CA 0.299 56.538 56.287 -0.080 0.000 0.739 152 K CB -2.305 30.161 32.500 -0.056 0.000 1.351 152 K HN 0.293 nan 8.250 nan 0.000 0.463 153 P HA 0.041 nan 4.420 nan 0.000 0.266 153 P C 0.614 177.962 177.300 0.078 0.000 1.195 153 P CA -0.019 63.148 63.100 0.112 0.000 0.768 153 P CB 0.662 32.494 31.700 0.221 0.000 0.838 154 R N 0.544 121.100 120.500 0.094 0.000 2.206 154 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 154 R C 0.920 177.297 176.300 0.129 0.000 0.986 154 R CA 0.800 56.952 56.100 0.088 0.000 1.029 154 R CB -0.482 29.863 30.300 0.076 0.000 0.966 154 R HN 0.665 nan 8.270 nan 0.000 0.487 155 H N -0.414 118.686 119.070 0.050 0.000 2.717 155 H HA 0.666 5.222 4.556 -0.000 0.000 0.366 155 H C -1.590 173.771 175.328 0.055 0.000 1.132 155 H CA -0.678 55.396 56.048 0.043 0.000 1.180 155 H CB 2.267 32.047 29.762 0.030 0.000 1.678 155 H HN 0.055 nan 8.280 nan 0.000 0.537 156 A N 3.230 125.735 122.820 -0.525 0.000 2.386 156 A HA 0.542 4.861 4.320 -0.000 0.000 0.311 156 A C -0.747 176.629 177.584 -0.348 0.000 1.068 156 A CA -0.680 51.200 52.037 -0.262 0.000 0.743 156 A CB 1.427 20.348 19.000 -0.133 0.000 1.258 156 A HN 0.636 nan 8.150 nan 0.000 0.429 157 T N 1.612 116.128 114.554 -0.064 0.000 2.779 157 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 157 T C -0.498 174.196 174.700 -0.010 0.000 0.987 157 T CA -0.290 61.810 62.100 0.001 0.000 0.966 157 T CB 1.137 70.058 68.868 0.089 0.000 0.933 157 T HN 0.447 nan 8.240 nan 0.000 0.442 158 V N 5.102 125.004 119.914 -0.020 0.000 2.370 158 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 158 V C -0.017 176.076 176.094 -0.001 0.000 1.029 158 V CA -0.778 61.517 62.300 -0.009 0.000 0.870 158 V CB 1.063 32.876 31.823 -0.018 0.000 0.984 158 V HN 0.797 nan 8.190 nan 0.000 0.451 159 I N 4.726 125.302 120.570 0.009 0.000 2.307 159 I HA 0.707 4.877 4.170 -0.000 0.000 0.289 159 I C 0.707 176.840 176.117 0.026 0.000 1.021 159 I CA -0.007 61.302 61.300 0.014 0.000 1.224 159 I CB 1.135 39.143 38.000 0.013 0.000 1.376 159 I HN 0.859 nan 8.210 nan 0.000 0.470 160 G N 3.654 112.475 108.800 0.035 0.000 3.367 160 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 160 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 160 G C 0.003 174.944 174.900 0.069 0.000 1.146 160 G CA -0.505 44.630 45.100 0.058 0.000 0.913 160 G HN 0.981 nan 8.290 nan 0.000 0.554 161 G N 0.875 109.736 108.800 0.103 0.000 3.959 161 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 161 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 161 G C 0.936 175.929 174.900 0.155 0.000 1.211 161 G CA 0.926 46.100 45.100 0.124 0.000 1.001 161 G HN 1.315 nan 8.290 nan 0.000 0.561 162 G N -0.571 108.322 108.800 0.155 0.000 2.611 162 G HA2 0.358 4.318 3.960 -0.000 0.000 0.273 162 G HA3 0.358 4.318 3.960 -0.000 0.000 0.273 162 G C 0.781 175.842 174.900 0.269 0.000 1.305 162 G CA -0.756 44.481 45.100 0.228 0.000 1.010 162 G HN 0.167 nan 8.290 nan 0.000 0.509 163 F N -0.862 119.111 119.950 0.038 0.000 2.120 163 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 163 F C 2.438 178.240 175.800 0.003 0.000 1.095 163 F CA 0.786 58.801 58.000 0.024 0.000 1.249 163 F CB 0.042 39.058 39.000 0.027 0.000 0.995 163 F HN 0.231 nan 8.300 nan 0.000 0.480 164 I N 0.267 120.945 120.570 0.179 0.000 2.286 164 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 164 I C 2.457 178.586 176.117 0.021 0.000 1.104 164 I CA 1.630 62.974 61.300 0.073 0.000 1.397 164 I CB -1.205 36.834 38.000 0.065 0.000 1.072 164 I HN 0.148 nan 8.210 nan 0.000 0.417 165 G N 0.712 109.538 108.800 0.043 0.000 2.440 165 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 165 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 165 G C 1.727 176.619 174.900 -0.012 0.000 1.154 165 G CA 1.139 46.251 45.100 0.019 0.000 0.767 165 G HN 0.355 nan 8.290 nan 0.000 0.552 166 V N 0.725 120.633 119.914 -0.010 0.000 2.343 166 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 166 V C 1.713 177.721 176.094 -0.143 0.000 1.051 166 V CA 1.282 63.548 62.300 -0.056 0.000 1.036 166 V CB -0.442 31.335 31.823 -0.076 0.000 0.654 166 V HN 0.465 nan 8.190 nan 0.000 0.451 170 E N 1.216 121.226 120.200 -0.316 0.000 2.058 170 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 170 E C 1.685 178.137 176.600 -0.247 0.000 0.997 170 E CA 1.990 58.030 56.400 -0.601 0.000 0.801 170 E CB -0.049 29.101 29.700 -0.917 0.000 0.746 170 E HN 0.656 nan 8.360 nan 0.000 0.450 171 N N 0.375 118.942 118.700 -0.221 0.000 2.244 171 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 171 N C 2.117 177.576 175.510 -0.085 0.000 1.016 171 N CA 0.735 53.698 53.050 -0.146 0.000 0.866 171 N CB -0.063 38.297 38.487 -0.212 0.000 0.980 171 N HN 0.248 nan 8.380 nan 0.000 0.430 172 L N 1.000 122.176 121.223 -0.078 0.000 2.027 172 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 172 L C 2.498 179.368 176.870 0.000 0.000 1.074 172 L CA 0.919 55.731 54.840 -0.046 0.000 0.745 172 L CB -0.305 41.721 42.059 -0.055 0.000 0.898 172 L HN 0.025 nan 8.230 nan 0.000 0.433 173 R N 0.246 120.777 120.500 0.051 0.000 2.103 173 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 173 R C 2.112 178.477 176.300 0.109 0.000 1.142 173 R CA 1.613 57.787 56.100 0.124 0.000 0.960 173 R CB -0.713 29.770 30.300 0.304 0.000 0.858 173 R HN 0.334 nan 8.270 nan 0.000 0.439 174 E N 0.715 120.966 120.200 0.087 0.000 2.160 174 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 174 E C 1.550 178.171 176.600 0.035 0.000 0.991 174 E CA 1.232 57.672 56.400 0.067 0.000 0.810 174 E CB 0.039 29.761 29.700 0.037 0.000 0.742 174 E HN 0.046 nan 8.360 nan 0.000 0.466 175 R N -1.027 119.480 120.500 0.011 0.000 2.313 175 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 175 R C 1.204 177.509 176.300 0.007 0.000 0.958 175 R CA 0.769 56.866 56.100 -0.005 0.000 1.047 175 R CB -0.047 30.235 30.300 -0.029 0.000 0.955 175 R HN 0.332 nan 8.270 nan 0.000 0.481 176 G N 1.267 110.082 108.800 0.025 0.000 2.141 176 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 176 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 176 G C 0.151 175.066 174.900 0.025 0.000 0.982 176 G CA -0.148 44.969 45.100 0.028 0.000 0.662 176 G HN 0.275 nan 8.290 nan 0.000 0.527 177 I N 1.447 122.028 120.570 0.018 0.000 2.395 177 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 177 I C 0.471 176.588 176.117 -0.000 0.000 1.023 177 I CA -0.831 60.474 61.300 0.007 0.000 1.350 177 I CB 0.854 38.847 38.000 -0.011 0.000 1.409 177 I HN -0.014 nan 8.210 nan 0.000 0.507 178 E N 5.503 125.708 120.200 0.009 0.000 2.373 178 E HA 0.263 4.613 4.350 -0.000 0.000 0.267 178 E C -0.684 175.811 176.600 -0.176 0.000 1.032 178 E CA -0.120 56.289 56.400 0.016 0.000 0.889 178 E CB 1.526 31.319 29.700 0.154 0.000 0.984 178 E HN 0.221 nan 8.360 nan 0.000 0.425 179 V N 2.564 122.404 119.914 -0.124 0.000 2.588 179 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 179 V C -0.101 175.946 176.094 -0.079 0.000 1.042 179 V CA -0.754 61.417 62.300 -0.215 0.000 0.877 179 V CB 2.275 34.053 31.823 -0.076 0.000 0.996 179 V HN 0.596 nan 8.190 nan 0.000 0.425 180 T N 5.565 120.067 114.554 -0.086 0.000 2.792 180 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 180 T C -0.743 173.945 174.700 -0.020 0.000 0.990 180 T CA -0.286 61.843 62.100 0.049 0.000 0.960 180 T CB 1.417 70.414 68.868 0.215 0.000 0.939 180 T HN 0.444 nan 8.240 nan 0.000 0.439 181 L N 5.077 126.263 121.223 -0.062 0.000 2.282 181 L HA 0.683 5.023 4.340 -0.000 0.000 0.288 181 L C -0.973 175.814 176.870 -0.139 0.000 1.033 181 L CA -0.437 54.352 54.840 -0.085 0.000 0.807 181 L CB 1.040 43.046 42.059 -0.088 0.000 1.209 181 L HN 0.428 nan 8.230 nan 0.000 0.423 182 V N 4.886 124.751 119.914 -0.081 0.000 2.384 182 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 182 V C -0.133 175.941 176.094 -0.032 0.000 1.020 182 V CA -0.466 61.789 62.300 -0.075 0.000 0.850 182 V CB 1.196 33.001 31.823 -0.029 0.000 0.987 182 V HN 0.860 nan 8.190 nan 0.000 0.436 186 N N -0.061 118.692 118.700 0.088 0.000 2.322 186 N HA 0.168 4.908 4.740 -0.000 0.000 0.194 186 N C 0.063 175.362 175.510 -0.351 0.000 1.126 186 N CA 0.803 53.837 53.050 -0.027 0.000 0.845 186 N CB 0.076 38.593 38.487 0.049 0.000 0.976 186 N HN 0.828 nan 8.380 nan 0.000 0.475 187 Q N -1.492 118.201 119.800 -0.178 0.000 2.435 187 Q HA 0.497 4.837 4.340 -0.000 0.000 0.282 187 Q C -0.582 175.586 176.000 0.279 0.000 1.020 187 Q CA -1.242 54.511 55.803 -0.083 0.000 0.820 187 Q CB 1.731 30.540 28.738 0.119 0.000 1.436 187 Q HN -0.070 nan 8.270 nan 0.000 0.395 191 P HA -0.038 nan 4.420 nan 0.000 0.219 191 P C 0.705 178.076 177.300 0.119 0.000 1.146 191 P CA 0.961 64.112 63.100 0.085 0.000 0.808 191 P CB 0.004 31.700 31.700 -0.007 0.000 0.779 192 I N -4.254 116.419 120.570 0.172 0.000 2.664 192 I HA 0.405 4.575 4.170 -0.000 0.000 0.308 192 I C -0.078 176.106 176.117 0.111 0.000 0.984 192 I CA -0.959 60.417 61.300 0.126 0.000 1.213 192 I CB 1.041 39.110 38.000 0.114 0.000 1.379 192 I HN -0.354 nan 8.210 nan 0.000 0.501 193 D N 1.883 122.350 120.400 0.113 0.000 2.354 193 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 193 D C 0.389 176.784 176.300 0.157 0.000 1.138 193 D CA -0.013 54.083 54.000 0.161 0.000 0.958 193 D CB 1.055 41.979 40.800 0.207 0.000 1.144 193 D HN 0.741 nan 8.370 nan 0.000 0.458 194 Y N 1.000 121.347 120.300 0.078 0.000 2.151 194 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 194 Y C 1.429 177.244 175.900 -0.142 0.000 1.166 194 Y CA 1.476 59.575 58.100 -0.002 0.000 1.163 194 Y CB 0.113 38.619 38.460 0.077 0.000 0.974 194 Y HN 0.392 nan 8.280 nan 0.000 0.511 198 A N -0.270 122.115 122.820 -0.726 0.000 1.948 198 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 198 A C 1.872 179.212 177.584 -0.407 0.000 1.177 198 A CA 2.107 53.761 52.037 -0.639 0.000 0.636 198 A CB -0.871 17.733 19.000 -0.659 0.000 0.815 198 A HN 0.737 nan 8.150 nan 0.000 0.449 199 Y N -0.338 119.795 120.300 -0.279 0.000 2.200 199 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 199 Y C 2.613 178.506 175.900 -0.013 0.000 1.137 199 Y CA 1.450 59.489 58.100 -0.101 0.000 1.163 199 Y CB -0.548 37.858 38.460 -0.091 0.000 0.988 199 Y HN 0.100 nan 8.280 nan 0.000 0.518 200 V N -0.196 119.737 119.914 0.030 0.000 2.343 200 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 200 V C 1.924 178.129 176.094 0.185 0.000 1.051 200 V CA 2.303 64.635 62.300 0.052 0.000 1.036 200 V CB -0.912 30.887 31.823 -0.042 0.000 0.654 200 V HN 0.544 nan 8.190 nan 0.000 0.451 201 H N 0.089 119.216 119.070 0.095 0.000 2.319 201 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 201 H C 2.466 177.847 175.328 0.089 0.000 1.092 201 H CA 1.630 57.748 56.048 0.116 0.000 1.302 201 H CB 0.006 29.821 29.762 0.088 0.000 1.373 201 H HN 0.508 nan 8.280 nan 0.000 0.497 202 E N 0.341 120.640 120.200 0.166 0.000 2.070 202 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 202 E C 0.736 177.373 176.600 0.062 0.000 1.004 202 E CA 0.686 57.127 56.400 0.068 0.000 0.805 202 E CB -0.014 29.686 29.700 0.000 0.000 0.744 202 E HN 0.532 nan 8.360 nan 0.000 0.451 206 N N 1.151 119.793 118.700 -0.098 0.000 2.396 206 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 206 N C 0.637 175.935 175.510 -0.355 0.000 1.028 206 N CA 1.208 54.139 53.050 -0.199 0.000 0.893 206 N CB -0.015 38.334 38.487 -0.230 0.000 0.967 206 N HN 0.297 nan 8.380 nan 0.000 0.440 207 H N -0.305 118.540 119.070 -0.375 0.000 2.537 207 H HA 0.124 4.680 4.556 -0.000 0.000 0.295 207 H C -0.284 174.850 175.328 -0.322 0.000 1.054 207 H CA -0.178 55.572 56.048 -0.496 0.000 1.156 207 H CB 0.202 29.232 29.762 -1.221 0.000 1.468 207 H HN -0.064 nan 8.280 nan 0.000 0.551 208 D N -0.216 120.102 120.400 -0.136 0.000 2.907 208 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 208 D C -0.844 175.440 176.300 -0.028 0.000 1.141 208 D CA 0.296 54.254 54.000 -0.069 0.000 0.779 208 D CB -1.289 39.480 40.800 -0.052 0.000 1.095 208 D HN 0.135 nan 8.370 nan 0.000 0.430 209 V N 1.023 120.919 119.914 -0.030 0.000 2.498 209 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 209 V C 0.914 177.003 176.094 -0.008 0.000 1.048 209 V CA -0.405 61.902 62.300 0.012 0.000 0.967 209 V CB 1.632 33.492 31.823 0.062 0.000 0.988 209 V HN 0.174 nan 8.190 nan 0.000 0.473 210 E N 4.970 125.168 120.200 -0.003 0.000 2.223 210 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 210 E C -1.188 175.349 176.600 -0.105 0.000 1.046 210 E CA -0.459 55.922 56.400 -0.032 0.000 0.857 210 E CB 0.662 30.365 29.700 0.006 0.000 1.055 210 E HN 0.594 nan 8.360 nan 0.000 0.409 211 L N 4.941 126.052 121.223 -0.187 0.000 2.287 211 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 211 L C -0.773 175.782 176.870 -0.524 0.000 1.022 211 L CA -1.027 53.548 54.840 -0.441 0.000 0.814 211 L CB 1.629 43.358 42.059 -0.551 0.000 1.217 211 L HN 0.343 nan 8.230 nan 0.000 0.420 212 V N 3.879 123.459 119.914 -0.557 0.000 2.357 212 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 212 V C -0.343 175.479 176.094 -0.455 0.000 1.018 212 V CA -0.349 61.729 62.300 -0.370 0.000 0.841 212 V CB 1.162 32.884 31.823 -0.167 0.000 0.991 212 V HN 0.374 nan 8.190 nan 0.000 0.437 213 F N 1.237 121.175 119.950 -0.021 0.000 2.541 213 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 213 F C 1.093 176.902 175.800 0.014 0.000 1.057 213 F CA -1.345 56.650 58.000 -0.007 0.000 0.975 213 F CB 1.061 40.053 39.000 -0.013 0.000 1.246 213 F HN 0.590 nan 8.300 nan 0.000 0.484 214 E N 0.424 120.779 120.200 0.259 0.000 2.360 214 E HA -0.253 4.097 4.350 -0.000 0.000 0.238 214 E C -1.187 175.470 176.600 0.094 0.000 1.186 214 E CA 0.608 57.095 56.400 0.144 0.000 0.719 214 E CB -0.926 28.847 29.700 0.122 0.000 1.236 214 E HN 0.403 nan 8.360 nan 0.000 0.386 215 D N -1.467 118.981 120.400 0.080 0.000 2.753 215 D HA 0.609 5.249 4.640 -0.000 0.000 0.224 215 D C -0.207 176.116 176.300 0.038 0.000 1.213 215 D CA 0.057 54.084 54.000 0.045 0.000 0.833 215 D CB 1.925 42.741 40.800 0.026 0.000 1.607 215 D HN 0.098 nan 8.370 nan 0.000 0.463 216 G N -0.097 108.719 108.800 0.027 0.000 2.658 216 G HA2 0.508 4.468 3.960 -0.000 0.000 0.292 216 G HA3 0.508 4.468 3.960 -0.000 0.000 0.292 216 G C -0.889 174.019 174.900 0.013 0.000 1.320 216 G CA -0.499 44.614 45.100 0.023 0.000 0.933 216 G HN 0.317 nan 8.290 nan 0.000 0.476 217 V N 1.347 121.268 119.914 0.010 0.000 2.479 217 V HA 0.085 4.205 4.120 -0.000 0.000 0.281 217 V C 0.993 177.090 176.094 0.005 0.000 1.031 217 V CA 0.260 62.563 62.300 0.005 0.000 1.038 217 V CB 1.337 33.161 31.823 0.002 0.000 0.981 217 V HN 0.914 nan 8.190 nan 0.000 0.478 218 D N 3.127 123.529 120.400 0.003 0.000 2.259 218 D HA 0.187 4.827 4.640 -0.000 0.000 0.216 218 D C 0.491 176.790 176.300 -0.001 0.000 0.961 218 D CA 1.128 55.130 54.000 0.003 0.000 0.878 218 D CB 0.999 41.801 40.800 0.003 0.000 1.009 218 D HN 0.683 nan 8.370 nan 0.000 0.490 219 A N 0.125 122.943 122.820 -0.003 0.000 2.594 219 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 219 A C -1.561 176.018 177.584 -0.009 0.000 1.071 219 A CA -0.584 51.449 52.037 -0.006 0.000 0.685 219 A CB 1.236 20.233 19.000 -0.006 0.000 1.285 219 A HN 0.124 nan 8.150 nan 0.000 0.405 220 L N 1.842 123.057 121.223 -0.013 0.000 2.280 220 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 220 L C -0.058 176.803 176.870 -0.015 0.000 1.023 220 L CA -0.149 54.681 54.840 -0.016 0.000 0.819 220 L CB 1.490 43.534 42.059 -0.026 0.000 1.212 220 L HN 0.834 nan 8.230 nan 0.000 0.420 221 E N 2.673 122.866 120.200 -0.012 0.000 2.299 221 E HA 0.355 4.705 4.350 -0.000 0.000 0.260 221 E C -0.527 176.067 176.600 -0.009 0.000 0.944 221 E CA -0.839 55.555 56.400 -0.010 0.000 0.815 221 E CB 1.241 30.936 29.700 -0.008 0.000 1.252 221 E HN 0.385 nan 8.360 nan 0.000 0.418 222 E N 1.674 121.870 120.200 -0.006 0.000 2.476 222 E HA -0.264 4.086 4.350 -0.000 0.000 0.251 222 E C -0.707 175.891 176.600 -0.003 0.000 1.130 222 E CA 0.425 56.824 56.400 -0.003 0.000 0.736 222 E CB -1.677 28.023 29.700 0.000 0.000 1.298 222 E HN 0.719 nan 8.360 nan 0.000 0.400 223 N N -1.651 117.043 118.700 -0.010 0.000 2.747 223 N HA -0.260 4.479 4.740 -0.000 0.000 0.249 223 N C 0.823 176.317 175.510 -0.027 0.000 1.107 223 N CA 1.975 55.015 53.050 -0.016 0.000 0.707 223 N CB -1.480 37.004 38.487 -0.006 0.000 1.054 223 N HN 0.856 nan 8.380 nan 0.000 0.555 224 G N -1.680 107.104 108.800 -0.026 0.000 2.176 224 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.253 224 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.253 224 G C 0.911 175.804 174.900 -0.011 0.000 0.979 224 G CA 0.902 45.983 45.100 -0.033 0.000 0.641 224 G HN 0.978 nan 8.290 nan 0.000 0.530 225 A N -0.885 121.937 122.820 0.003 0.000 2.123 225 A HA 0.628 4.948 4.320 -0.000 0.000 0.214 225 A C 1.028 178.619 177.584 0.011 0.000 1.152 225 A CA 1.509 53.558 52.037 0.020 0.000 0.728 225 A CB 0.398 19.413 19.000 0.025 0.000 0.814 225 A HN 1.061 nan 8.150 nan 0.000 0.464 226 V N 1.008 120.923 119.914 0.001 0.000 2.444 226 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 226 V C -0.857 175.234 176.094 -0.005 0.000 1.022 226 V CA -0.540 61.757 62.300 -0.005 0.000 0.850 226 V CB 1.710 33.528 31.823 -0.008 0.000 0.992 226 V HN 0.044 nan 8.190 nan 0.000 0.426 227 V N 6.208 126.119 119.914 -0.004 0.000 2.311 227 V HA 0.448 4.567 4.120 -0.000 0.000 0.275 227 V C 0.395 176.486 176.094 -0.005 0.000 1.022 227 V CA -0.711 61.588 62.300 -0.002 0.000 0.830 227 V CB 1.132 32.960 31.823 0.008 0.000 1.012 227 V HN 0.712 nan 8.190 nan 0.000 0.452 228 R N 4.856 125.353 120.500 -0.006 0.000 2.216 228 R HA 0.502 4.842 4.340 -0.000 0.000 0.332 228 R C -0.671 175.628 176.300 -0.002 0.000 1.056 228 R CA -0.388 55.709 56.100 -0.005 0.000 0.901 228 R CB 1.041 31.338 30.300 -0.005 0.000 1.039 228 R HN 0.591 nan 8.270 nan 0.000 0.456 229 L N 3.516 124.738 121.223 -0.002 0.000 2.399 229 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 229 L C 1.731 178.603 176.870 0.004 0.000 1.114 229 L CA -0.560 54.281 54.840 0.001 0.000 0.804 229 L CB 0.790 42.848 42.059 -0.000 0.000 1.146 229 L HN 0.427 nan 8.230 nan 0.000 0.451 230 K N 0.886 121.291 120.400 0.008 0.000 2.089 230 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 230 K C 2.024 178.630 176.600 0.010 0.000 1.048 230 K CA 1.887 58.180 56.287 0.010 0.000 0.926 230 K CB -0.405 32.104 32.500 0.015 0.000 0.714 230 K HN 0.827 nan 8.250 nan 0.000 0.448 231 S N -0.787 114.920 115.700 0.012 0.000 2.419 231 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 231 S C 1.640 176.244 174.600 0.007 0.000 1.016 231 S CA 1.346 59.553 58.200 0.012 0.000 0.974 231 S CB -0.114 63.094 63.200 0.014 0.000 0.786 231 S HN 0.499 nan 8.310 nan 0.000 0.492 232 G N -0.047 108.755 108.800 0.004 0.000 2.229 232 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.189 232 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.189 232 G C 0.144 175.042 174.900 -0.002 0.000 1.000 232 G CA -0.031 45.069 45.100 0.001 0.000 0.663 232 G HN 0.601 nan 8.290 nan 0.000 0.493 233 S N -0.504 115.194 115.700 -0.003 0.000 2.593 233 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 233 S C 0.232 174.826 174.600 -0.011 0.000 1.334 233 S CA -0.044 58.151 58.200 -0.008 0.000 1.015 233 S CB 2.178 65.373 63.200 -0.009 0.000 0.912 233 S HN 0.726 nan 8.310 nan 0.000 0.541 234 V N 2.579 122.483 119.914 -0.018 0.000 2.656 234 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 234 V C -0.623 175.451 176.094 -0.034 0.000 1.051 234 V CA -0.572 61.715 62.300 -0.022 0.000 0.893 234 V CB 1.659 33.470 31.823 -0.020 0.000 0.999 234 V HN 0.716 nan 8.190 nan 0.000 0.426 235 I N 3.923 124.473 120.570 -0.034 0.000 2.389 235 I HA 0.423 4.592 4.170 -0.000 0.000 0.288 235 I C -0.116 175.963 176.117 -0.064 0.000 0.999 235 I CA -0.438 60.826 61.300 -0.059 0.000 1.129 235 I CB 1.775 39.762 38.000 -0.023 0.000 1.288 235 I HN 0.568 nan 8.210 nan 0.000 0.444 236 Q N 4.156 123.888 119.800 -0.113 0.000 2.279 236 Q HA 0.479 4.819 4.340 -0.000 0.000 0.256 236 Q C -0.357 175.574 176.000 -0.115 0.000 0.937 236 Q CA 0.039 55.789 55.803 -0.088 0.000 0.933 236 Q CB 1.918 30.607 28.738 -0.081 0.000 1.189 236 Q HN 0.600 nan 8.270 nan 0.000 0.417 237 T N 1.411 115.974 114.554 0.016 0.000 2.843 237 T HA 0.311 4.661 4.350 -0.000 0.000 0.302 237 T C -1.461 173.327 174.700 0.148 0.000 1.232 237 T CA -0.727 61.475 62.100 0.169 0.000 1.009 237 T CB 1.424 70.455 68.868 0.272 0.000 1.254 237 T HN 0.454 nan 8.240 nan 0.000 0.504 241 I N 3.564 124.170 120.570 0.059 0.000 2.362 241 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 241 I C -0.301 175.840 176.117 0.041 0.000 0.994 241 I CA -0.420 60.925 61.300 0.076 0.000 1.158 241 I CB 1.857 39.884 38.000 0.044 0.000 1.315 241 I HN 0.484 nan 8.210 nan 0.000 0.451 242 L N 5.750 126.999 121.223 0.043 0.000 2.265 242 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 242 L C 0.298 177.190 176.870 0.037 0.000 1.058 242 L CA -0.266 54.592 54.840 0.029 0.000 0.809 242 L CB 1.396 43.465 42.059 0.018 0.000 1.179 242 L HN 0.792 nan 8.230 nan 0.000 0.429 243 A N 5.652 128.493 122.820 0.035 0.000 3.410 243 A HA 0.340 4.660 4.320 -0.000 0.000 0.276 243 A C 0.236 177.849 177.584 0.048 0.000 0.995 243 A CA -0.424 51.639 52.037 0.042 0.000 0.934 243 A CB -0.140 18.884 19.000 0.040 0.000 1.191 243 A HN 0.787 nan 8.150 nan 0.000 0.511 244 I N -2.340 118.256 120.570 0.044 0.000 3.884 244 I HA 0.613 4.783 4.170 -0.000 0.000 0.330 244 I C 0.644 176.789 176.117 0.046 0.000 1.451 244 I CA 0.175 61.503 61.300 0.046 0.000 1.165 244 I CB 0.004 38.027 38.000 0.038 0.000 1.097 244 I HN 0.630 nan 8.210 nan 0.000 0.404 245 G N 1.232 110.060 108.800 0.048 0.000 2.434 245 G HA2 0.122 4.082 3.960 -0.000 0.000 0.671 245 G HA3 0.122 4.082 3.960 -0.000 0.000 0.671 245 G C -0.855 174.068 174.900 0.038 0.000 1.280 245 G CA -0.448 44.678 45.100 0.044 0.000 0.975 245 G HN 0.855 nan 8.290 nan 0.000 0.510 246 V N -2.856 117.078 119.914 0.033 0.000 3.040 246 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 246 V C -0.289 175.820 176.094 0.025 0.000 1.115 246 V CA -0.115 62.203 62.300 0.030 0.000 0.998 246 V CB 1.687 33.528 31.823 0.031 0.000 1.042 246 V HN 1.590 nan 8.190 nan 0.000 0.433 247 Q N 1.308 121.121 119.800 0.023 0.000 2.375 247 Q HA 0.703 5.042 4.340 -0.000 0.000 0.271 247 Q C -3.032 172.979 176.000 0.017 0.000 1.074 247 Q CA -2.214 53.600 55.803 0.019 0.000 0.808 247 Q CB 2.182 30.930 28.738 0.018 0.000 1.327 247 Q HN 0.528 nan 8.270 nan 0.000 0.441 248 P HA -0.031 nan 4.420 nan 0.000 0.268 248 P C -0.582 176.724 177.300 0.009 0.000 1.205 248 P CA 0.074 63.181 63.100 0.011 0.000 0.771 248 P CB 0.478 32.184 31.700 0.011 0.000 0.858 249 E N 1.392 121.597 120.200 0.007 0.000 1.972 249 E HA 0.041 4.391 4.350 -0.000 0.000 0.292 249 E C 0.328 176.928 176.600 0.000 0.000 1.193 249 E CA 0.274 56.678 56.400 0.006 0.000 1.228 249 E CB -0.327 29.377 29.700 0.007 0.000 1.167 249 E HN 0.407 nan 8.360 nan 0.000 0.479 250 S N -0.875 114.826 115.700 0.002 0.000 2.572 250 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 250 S C 1.720 176.319 174.600 -0.002 0.000 0.963 250 S CA 0.037 58.236 58.200 -0.001 0.000 0.939 250 S CB 0.206 63.407 63.200 0.001 0.000 0.804 250 S HN 0.264 nan 8.310 nan 0.000 0.480 251 S N 2.305 118.004 115.700 -0.001 0.000 2.399 251 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 251 S C 1.701 176.299 174.600 -0.003 0.000 1.022 251 S CA 0.699 58.898 58.200 -0.001 0.000 0.983 251 S CB -0.859 62.340 63.200 -0.000 0.000 0.803 251 S HN 0.538 nan 8.310 nan 0.000 0.480 252 L N 1.092 122.311 121.223 -0.006 0.000 2.046 252 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 252 L C 3.202 180.068 176.870 -0.007 0.000 1.077 252 L CA 1.235 56.070 54.840 -0.009 0.000 0.747 252 L CB -0.831 41.218 42.059 -0.016 0.000 0.896 252 L HN 0.493 nan 8.230 nan 0.000 0.432 253 A N -0.105 122.710 122.820 -0.008 0.000 1.873 253 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 253 A C 2.383 179.965 177.584 -0.003 0.000 1.186 253 A CA 1.759 53.792 52.037 -0.007 0.000 0.616 253 A CB -0.413 18.581 19.000 -0.009 0.000 0.823 253 A HN 0.285 nan 8.150 nan 0.000 0.442 254 K N -0.632 119.767 120.400 -0.002 0.000 2.032 254 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 254 K C 1.998 178.598 176.600 0.000 0.000 1.048 254 K CA 1.474 57.760 56.287 -0.001 0.000 0.927 254 K CB -0.533 31.968 32.500 0.000 0.000 0.712 254 K HN 0.405 nan 8.250 nan 0.000 0.441 255 G N -0.064 108.737 108.800 0.001 0.000 2.448 255 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 255 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 255 G C 1.313 176.217 174.900 0.006 0.000 1.127 255 G CA 0.808 45.909 45.100 0.003 0.000 0.766 255 G HN 0.424 nan 8.290 nan 0.000 0.552 256 A N -0.404 122.421 122.820 0.007 0.000 2.275 256 A HA 0.496 4.816 4.320 -0.000 0.000 0.212 256 A C 1.875 179.465 177.584 0.009 0.000 1.201 256 A CA 1.137 53.182 52.037 0.014 0.000 0.843 256 A CB -0.341 18.671 19.000 0.021 0.000 0.873 256 A HN 1.534 nan 8.150 nan 0.000 0.492 257 G N -0.470 108.332 108.800 0.003 0.000 2.176 257 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.252 257 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.252 257 G C 0.011 174.908 174.900 -0.005 0.000 1.024 257 G CA 0.335 45.435 45.100 -0.000 0.000 0.755 257 G HN 0.449 nan 8.290 nan 0.000 0.507 258 L N 0.195 121.414 121.223 -0.006 0.000 2.395 258 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 258 L C 1.318 178.181 176.870 -0.012 0.000 1.133 258 L CA -0.343 54.489 54.840 -0.013 0.000 0.812 258 L CB 1.032 43.081 42.059 -0.016 0.000 1.125 258 L HN 0.359 nan 8.230 nan 0.000 0.452 259 A N 4.183 126.994 122.820 -0.016 0.000 2.511 259 A HA 0.422 4.742 4.320 -0.000 0.000 0.242 259 A C -0.247 177.332 177.584 -0.007 0.000 1.069 259 A CA -0.085 51.944 52.037 -0.012 0.000 0.763 259 A CB -0.037 18.954 19.000 -0.016 0.000 1.001 259 A HN 0.612 nan 8.150 nan 0.000 0.498 260 L N 2.324 123.545 121.223 -0.003 0.000 2.334 260 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 260 L C 1.078 177.951 176.870 0.004 0.000 1.020 260 L CA -0.570 54.271 54.840 0.001 0.000 0.812 260 L CB 1.863 43.924 42.059 0.002 0.000 1.264 260 L HN 0.859 nan 8.230 nan 0.000 0.439 261 G N 0.326 109.131 108.800 0.009 0.000 2.736 261 G HA2 0.507 4.466 3.960 -0.000 0.000 0.229 261 G HA3 0.507 4.466 3.960 -0.000 0.000 0.229 261 G C -0.220 174.688 174.900 0.013 0.000 1.380 261 G CA -0.502 44.606 45.100 0.013 0.000 1.040 261 G HN 0.507 nan 8.290 nan 0.000 0.568 262 V N -2.073 117.851 119.914 0.016 0.000 2.694 262 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 262 V C 0.888 176.992 176.094 0.016 0.000 1.054 262 V CA 0.305 62.614 62.300 0.016 0.000 1.161 262 V CB 0.070 31.904 31.823 0.018 0.000 0.916 262 V HN 0.884 nan 8.190 nan 0.000 0.490 263 R N 2.747 123.256 120.500 0.014 0.000 3.770 263 R HA -0.158 4.182 4.340 -0.000 0.000 0.305 263 R C 1.215 177.523 176.300 0.013 0.000 1.184 263 R CA 0.780 56.889 56.100 0.014 0.000 0.823 263 R CB -2.054 28.256 30.300 0.016 0.000 1.285 263 R HN 2.266 nan 8.270 nan 0.000 0.499 264 G N -0.613 108.193 108.800 0.011 0.000 2.153 264 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.252 264 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.252 264 G C 0.372 175.278 174.900 0.010 0.000 0.994 264 G CA 0.584 45.690 45.100 0.009 0.000 0.698 264 G HN 0.704 nan 8.290 nan 0.000 0.521 265 T N -1.075 113.487 114.554 0.013 0.000 2.748 265 T HA 0.561 4.911 4.350 -0.000 0.000 0.304 265 T C 0.933 175.641 174.700 0.012 0.000 1.041 265 T CA -0.318 61.791 62.100 0.015 0.000 1.033 265 T CB 1.446 70.328 68.868 0.023 0.000 0.995 265 T HN 0.472 nan 8.240 nan 0.000 0.536 266 I N 1.206 121.783 120.570 0.012 0.000 2.416 266 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 266 I C 0.809 176.937 176.117 0.018 0.000 1.051 266 I CA -0.471 60.835 61.300 0.010 0.000 1.375 266 I CB 0.734 38.738 38.000 0.006 0.000 1.407 266 I HN 0.624 nan 8.210 nan 0.000 0.516 267 K N 6.954 127.361 120.400 0.011 0.000 2.276 267 K HA 0.504 4.824 4.320 -0.000 0.000 0.283 267 K C -0.786 175.822 176.600 0.013 0.000 1.044 267 K CA -0.486 55.810 56.287 0.014 0.000 0.944 267 K CB 0.953 33.456 32.500 0.004 0.000 1.012 267 K HN 0.528 nan 8.250 nan 0.000 0.472 268 V N 1.193 121.124 119.914 0.029 0.000 3.040 268 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 268 V C -0.567 175.528 176.094 0.002 0.000 1.115 268 V CA -1.199 61.119 62.300 0.029 0.000 0.998 268 V CB 1.626 33.514 31.823 0.109 0.000 1.042 268 V HN 0.986 nan 8.190 nan 0.000 0.433 269 N N 1.184 119.868 118.700 -0.028 0.000 2.443 269 N HA 0.254 4.994 4.740 -0.000 0.000 0.294 269 N C 0.598 176.043 175.510 -0.107 0.000 1.289 269 N CA 0.117 53.136 53.050 -0.051 0.000 0.966 269 N CB -0.010 38.446 38.487 -0.053 0.000 1.122 269 N HN 0.709 nan 8.380 nan 0.000 0.569 270 E N -0.662 119.473 120.200 -0.108 0.000 2.267 270 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 270 E C 0.486 176.906 176.600 -0.300 0.000 0.998 270 E CA 1.487 57.793 56.400 -0.157 0.000 0.830 270 E CB -0.243 29.409 29.700 -0.081 0.000 0.751 270 E HN 0.600 nan 8.360 nan 0.000 0.491 271 K N -0.651 119.623 120.400 -0.210 0.000 2.440 271 K HA 0.224 4.544 4.320 -0.000 0.000 0.206 271 K C -0.589 176.024 176.600 0.020 0.000 1.025 271 K CA -0.207 55.999 56.287 -0.134 0.000 1.135 271 K CB 0.046 32.587 32.500 0.069 0.000 0.856 271 K HN 0.025 nan 8.250 nan 0.000 0.502 272 F N -0.345 119.678 119.950 0.121 0.000 2.914 272 F HA -0.332 4.195 4.527 -0.000 0.000 0.304 272 F C 0.435 176.304 175.800 0.116 0.000 0.712 272 F CA 0.178 58.248 58.000 0.116 0.000 1.211 272 F CB -1.657 37.414 39.000 0.120 0.000 1.515 272 F HN 0.246 nan 8.300 nan 0.000 0.350 273 Q N 1.948 121.800 119.800 0.087 0.000 2.304 273 Q HA 0.308 4.648 4.340 -0.000 0.000 0.260 273 Q C 0.982 176.894 176.000 -0.146 0.000 0.965 273 Q CA 0.382 56.035 55.803 -0.251 0.000 0.898 273 Q CB 1.178 29.723 28.738 -0.322 0.000 1.196 273 Q HN 0.341 nan 8.270 nan 0.000 0.402 274 T N -0.338 114.110 114.554 -0.177 0.000 2.773 274 T HA 0.035 4.385 4.350 -0.000 0.000 0.337 274 T C 1.294 175.924 174.700 -0.116 0.000 1.086 274 T CA 0.074 62.112 62.100 -0.103 0.000 0.998 274 T CB 0.369 69.187 68.868 -0.083 0.000 1.281 274 T HN 0.683 nan 8.240 nan 0.000 0.525 275 S N -1.263 114.388 115.700 -0.082 0.000 2.555 275 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 275 S C 0.489 175.029 174.600 -0.100 0.000 0.978 275 S CA 0.133 58.286 58.200 -0.079 0.000 0.934 275 S CB -0.470 62.700 63.200 -0.050 0.000 0.766 275 S HN 0.809 nan 8.310 nan 0.000 0.533 276 D N 2.169 122.498 120.400 -0.118 0.000 2.233 276 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 276 D C -1.867 174.284 176.300 -0.249 0.000 1.074 276 D CA -2.179 51.735 54.000 -0.144 0.000 0.838 276 D CB 2.210 42.971 40.800 -0.066 0.000 1.124 276 D HN -0.018 nan 8.370 nan 0.000 0.475 277 P HA -0.126 nan 4.420 nan 0.000 0.222 277 P C 0.622 177.683 177.300 -0.399 0.000 1.147 277 P CA 1.046 63.888 63.100 -0.430 0.000 0.790 277 P CB 0.250 31.657 31.700 -0.487 0.000 0.780 278 H N -1.293 117.752 119.070 -0.042 0.000 2.551 278 H HA 0.343 4.899 4.556 -0.000 0.000 0.271 278 H C 0.887 176.247 175.328 0.053 0.000 0.984 278 H CA -0.124 55.970 56.048 0.077 0.000 1.164 278 H CB 0.373 30.262 29.762 0.212 0.000 1.437 278 H HN 0.223 nan 8.280 nan 0.000 0.550 279 I N 1.245 121.778 120.570 -0.063 0.000 2.418 279 I HA 0.210 4.379 4.170 -0.000 0.000 0.287 279 I C -0.865 175.126 176.117 -0.209 0.000 1.008 279 I CA -0.778 60.479 61.300 -0.071 0.000 1.104 279 I CB 1.412 39.377 38.000 -0.058 0.000 1.264 279 I HN -0.135 nan 8.210 nan 0.000 0.438 280 Y N 4.163 124.449 120.300 -0.024 0.000 2.567 280 Y HA 0.844 5.394 4.550 -0.000 0.000 0.333 280 Y C 0.265 176.149 175.900 -0.027 0.000 1.106 280 Y CA -0.835 57.269 58.100 0.006 0.000 1.157 280 Y CB 2.009 40.481 38.460 0.021 0.000 1.277 280 Y HN 0.566 nan 8.280 nan 0.000 0.490 281 A N 1.865 124.782 122.820 0.162 0.000 2.547 281 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 281 A C -1.346 176.227 177.584 -0.019 0.000 1.056 281 A CA -0.556 51.505 52.037 0.040 0.000 0.688 281 A CB 1.108 20.123 19.000 0.024 0.000 1.282 281 A HN 0.760 nan 8.150 nan 0.000 0.400 282 I N -1.547 118.947 120.570 -0.128 0.000 3.279 282 I HA 0.952 5.122 4.170 -0.000 0.000 0.315 282 I C 0.470 176.479 176.117 -0.181 0.000 1.225 282 I CA -0.458 60.681 61.300 -0.268 0.000 0.947 282 I CB 1.746 39.450 38.000 -0.493 0.000 1.293 282 I HN 2.170 nan 8.210 nan 0.000 0.468 283 G N 1.753 110.432 108.800 -0.200 0.000 2.632 283 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 283 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 283 G C -0.092 174.770 174.900 -0.064 0.000 1.341 283 G CA 0.466 45.489 45.100 -0.129 0.000 0.880 283 G HN 0.852 nan 8.290 nan 0.000 0.566 284 D N 0.170 120.545 120.400 -0.041 0.000 2.228 284 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 284 D C 2.622 178.919 176.300 -0.005 0.000 0.988 284 D CA 2.231 56.224 54.000 -0.012 0.000 0.864 284 D CB -0.501 40.295 40.800 -0.007 0.000 0.928 284 D HN 0.971 nan 8.370 nan 0.000 0.469 285 A N 0.331 123.142 122.820 -0.015 0.000 2.119 285 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 285 A C 1.291 178.877 177.584 0.004 0.000 1.152 285 A CA 0.041 52.075 52.037 -0.006 0.000 0.708 285 A CB -0.529 18.463 19.000 -0.013 0.000 0.805 285 A HN 0.392 nan 8.150 nan 0.000 0.460 286 I N -3.293 117.281 120.570 0.006 0.000 2.664 286 I HA 0.499 4.669 4.170 -0.000 0.000 0.308 286 I C 0.039 176.184 176.117 0.046 0.000 0.984 286 I CA -0.885 60.432 61.300 0.029 0.000 1.213 286 I CB 1.063 39.090 38.000 0.045 0.000 1.379 286 I HN 0.114 nan 8.210 nan 0.000 0.501 287 E N 3.625 123.859 120.200 0.055 0.000 2.313 287 E HA 0.456 4.806 4.350 -0.000 0.000 0.276 287 E C -0.928 175.731 176.600 0.099 0.000 1.031 287 E CA -0.724 55.715 56.400 0.064 0.000 0.857 287 E CB 1.379 31.109 29.700 0.049 0.000 1.040 287 E HN 0.628 nan 8.360 nan 0.000 0.408 288 V N 0.775 120.760 119.914 0.118 0.000 3.074 288 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 288 V C -0.764 175.416 176.094 0.142 0.000 1.117 288 V CA -1.155 61.254 62.300 0.181 0.000 1.014 288 V CB 1.736 33.723 31.823 0.273 0.000 1.057 288 V HN 0.596 nan 8.190 nan 0.000 0.438 289 K N 2.121 122.614 120.400 0.154 0.000 2.143 289 K HA 0.346 4.666 4.320 -0.000 0.000 0.272 289 K C -0.439 176.227 176.600 0.110 0.000 1.001 289 K CA -0.467 55.878 56.287 0.095 0.000 0.915 289 K CB 0.964 33.499 32.500 0.057 0.000 1.047 289 K HN 1.013 nan 8.250 nan 0.000 0.458 290 D N 2.635 123.083 120.400 0.080 0.000 2.382 290 D HA -0.070 4.569 4.640 -0.000 0.000 0.245 290 D C 0.615 176.970 176.300 0.091 0.000 1.120 290 D CA -0.231 53.828 54.000 0.097 0.000 0.890 290 D CB 0.739 41.584 40.800 0.075 0.000 1.201 290 D HN 0.485 nan 8.370 nan 0.000 0.433 291 F N 2.787 122.732 119.950 -0.007 0.000 2.126 291 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 291 F C 1.868 177.665 175.800 -0.004 0.000 1.096 291 F CA 1.290 59.273 58.000 -0.029 0.000 1.255 291 F CB -0.016 38.948 39.000 -0.060 0.000 0.997 291 F HN 0.239 nan 8.300 nan 0.000 0.479 292 V N -0.260 119.730 119.914 0.126 0.000 2.323 292 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 292 V C 2.267 178.368 176.094 0.013 0.000 1.041 292 V CA 2.356 64.714 62.300 0.098 0.000 1.025 292 V CB -1.013 30.931 31.823 0.202 0.000 0.656 292 V HN 0.616 nan 8.190 nan 0.000 0.451 293 T N -4.002 110.558 114.554 0.011 0.000 3.010 293 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 293 T C 0.555 175.235 174.700 -0.034 0.000 1.020 293 T CA 0.365 62.464 62.100 -0.002 0.000 0.938 293 T CB 0.068 68.938 68.868 0.004 0.000 1.049 293 T HN 0.531 nan 8.240 nan 0.000 0.522 294 E N 1.145 121.316 120.200 -0.050 0.000 2.389 294 E HA -0.136 4.214 4.350 -0.000 0.000 0.243 294 E C -0.854 175.739 176.600 -0.013 0.000 1.154 294 E CA 0.471 56.845 56.400 -0.043 0.000 0.723 294 E CB -2.212 27.444 29.700 -0.074 0.000 1.261 294 E HN 0.518 nan 8.360 nan 0.000 0.390 295 T N 0.987 115.542 114.554 0.002 0.000 2.837 295 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 295 T C 0.151 174.864 174.700 0.022 0.000 0.984 295 T CA -0.679 61.426 62.100 0.007 0.000 1.049 295 T CB 1.043 69.913 68.868 0.004 0.000 0.947 295 T HN 0.059 nan 8.240 nan 0.000 0.472 296 E N 1.913 122.126 120.200 0.021 0.000 2.366 296 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 296 E C 0.316 176.936 176.600 0.033 0.000 1.015 296 E CA 0.215 56.634 56.400 0.031 0.000 0.906 296 E CB 0.676 30.390 29.700 0.024 0.000 0.979 296 E HN 0.532 nan 8.360 nan 0.000 0.443 300 P HA 0.351 nan 4.420 nan 0.000 0.244 300 P C -0.807 176.503 177.300 0.017 0.000 1.769 300 P CA 0.196 63.306 63.100 0.018 0.000 1.102 300 P CB 0.229 31.936 31.700 0.012 0.000 1.937 301 L N 0.965 122.211 121.223 0.040 0.000 2.323 301 L HA 0.605 4.945 4.340 -0.000 0.000 0.265 301 L C 1.574 178.487 176.870 0.072 0.000 1.012 301 L CA -0.992 53.881 54.840 0.055 0.000 0.820 301 L CB 1.637 43.738 42.059 0.070 0.000 1.334 301 L HN -0.012 nan 8.230 nan 0.000 0.427 302 A N 0.728 123.593 122.820 0.075 0.000 1.897 302 A HA -0.158 4.161 4.320 -0.000 0.000 0.215 302 A C 1.807 179.437 177.584 0.078 0.000 1.181 302 A CA 1.023 53.088 52.037 0.046 0.000 0.620 302 A CB -0.673 18.347 19.000 0.033 0.000 0.821 302 A HN 0.970 nan 8.150 nan 0.000 0.443 303 W N 1.323 122.616 121.300 -0.012 0.000 2.333 303 W HA -0.124 4.536 4.660 -0.000 0.000 0.316 303 W C -1.067 175.467 176.519 0.024 0.000 1.215 303 W CA 2.464 59.810 57.345 0.001 0.000 1.278 303 W CB -0.900 28.563 29.460 0.006 0.000 1.154 303 W HN 0.262 nan 8.180 nan 0.000 0.486 304 P HA -0.236 nan 4.420 nan 0.000 0.215 304 P C 1.539 178.806 177.300 -0.054 0.000 1.153 304 P CA 3.157 66.442 63.100 0.308 0.000 0.853 304 P CB -0.573 31.339 31.700 0.354 0.000 0.788 305 A N -0.322 122.452 122.820 -0.077 0.000 1.883 305 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 305 A C 2.232 179.664 177.584 -0.253 0.000 1.186 305 A CA 1.900 53.834 52.037 -0.171 0.000 0.624 305 A CB -1.525 17.400 19.000 -0.124 0.000 0.822 305 A HN 0.167 nan 8.150 nan 0.000 0.444 306 N N -0.869 117.672 118.700 -0.265 0.000 2.120 306 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 306 N C 2.026 177.291 175.510 -0.408 0.000 1.024 306 N CA 1.599 54.457 53.050 -0.320 0.000 0.852 306 N CB -0.209 38.090 38.487 -0.312 0.000 1.003 306 N HN 0.445 nan 8.380 nan 0.000 0.424 307 R N 1.794 121.951 120.500 -0.572 0.000 2.075 307 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 307 R C 2.078 178.203 176.300 -0.292 0.000 1.126 307 R CA 1.475 57.243 56.100 -0.553 0.000 0.963 307 R CB -0.363 29.387 30.300 -0.916 0.000 0.858 307 R HN 0.297 nan 8.270 nan 0.000 0.435 308 Q N -1.063 118.520 119.800 -0.362 0.000 2.050 308 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 308 Q C 2.094 177.736 176.000 -0.597 0.000 0.980 308 Q CA 1.596 57.036 55.803 -0.604 0.000 0.840 308 Q CB -0.385 27.831 28.738 -0.868 0.000 0.898 308 Q HN 0.569 nan 8.270 nan 0.000 0.424 309 G N 0.993 109.527 108.800 -0.444 0.000 2.440 309 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 309 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 309 G C 0.958 175.701 174.900 -0.261 0.000 1.154 309 G CA 0.362 45.254 45.100 -0.347 0.000 0.767 309 G HN 0.097 nan 8.290 nan 0.000 0.552 313 A N 0.180 122.964 122.820 -0.060 0.000 1.908 313 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 313 A C 1.739 179.392 177.584 0.114 0.000 1.181 313 A CA 2.234 54.270 52.037 -0.002 0.000 0.627 313 A CB -0.739 18.233 19.000 -0.047 0.000 0.818 313 A HN 0.586 nan 8.150 nan 0.000 0.445 314 D N -0.015 120.444 120.400 0.099 0.000 2.104 314 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 314 D C 1.845 178.274 176.300 0.215 0.000 0.994 314 D CA 1.291 55.411 54.000 0.200 0.000 0.830 314 D CB -0.379 40.506 40.800 0.142 0.000 0.959 314 D HN 0.530 nan 8.370 nan 0.000 0.452 315 I N 0.742 121.391 120.570 0.132 0.000 2.179 315 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 315 I C 2.423 178.547 176.117 0.012 0.000 1.088 315 I CA 0.713 62.068 61.300 0.091 0.000 1.357 315 I CB -0.165 37.911 38.000 0.127 0.000 1.051 315 I HN -0.035 nan 8.210 nan 0.000 0.409 316 I N 0.059 120.584 120.570 -0.075 0.000 2.248 316 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 316 I C 1.884 177.880 176.117 -0.202 0.000 1.107 316 I CA 1.449 62.636 61.300 -0.189 0.000 1.373 316 I CB -0.563 37.278 38.000 -0.266 0.000 1.055 316 I HN 0.357 nan 8.210 nan 0.000 0.418 317 H N 0.528 119.561 119.070 -0.062 0.000 2.555 317 H HA 0.140 4.696 4.556 -0.000 0.000 0.283 317 H C 1.551 176.687 175.328 -0.320 0.000 1.037 317 H CA 0.758 56.738 56.048 -0.115 0.000 1.169 317 H CB 0.182 29.942 29.762 -0.004 0.000 1.375 317 H HN 0.513 nan 8.280 nan 0.000 0.582 318 G N 1.463 110.176 108.800 -0.144 0.000 2.148 318 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 318 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 318 G C -0.043 174.738 174.900 -0.198 0.000 0.981 318 G CA -0.177 44.825 45.100 -0.164 0.000 0.670 318 G HN 0.531 nan 8.290 nan 0.000 0.528 319 H N 1.192 120.305 119.070 0.072 0.000 2.914 319 H HA 0.396 4.952 4.556 -0.000 0.000 0.264 319 H C 1.418 176.780 175.328 0.056 0.000 1.433 319 H CA 0.787 56.870 56.048 0.057 0.000 1.342 319 H CB 0.331 30.124 29.762 0.051 0.000 1.582 319 H HN 0.404 nan 8.280 nan 0.000 0.525 320 T N -1.962 112.666 114.554 0.123 0.000 3.129 320 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 320 T C 0.832 175.579 174.700 0.078 0.000 1.018 320 T CA -0.410 61.745 62.100 0.091 0.000 0.903 320 T CB 0.187 69.091 68.868 0.059 0.000 1.067 320 T HN 0.062 nan 8.240 nan 0.000 0.549 321 D N 1.981 122.433 120.400 0.087 0.000 2.228 321 D HA 0.008 4.647 4.640 -0.000 0.000 0.203 321 D C 0.564 176.901 176.300 0.062 0.000 0.988 321 D CA 1.032 55.072 54.000 0.067 0.000 0.864 321 D CB 0.011 40.850 40.800 0.066 0.000 0.928 321 D HN 0.426 nan 8.370 nan 0.000 0.469 322 S N -0.460 115.285 115.700 0.076 0.000 2.552 322 S HA 0.550 5.020 4.470 -0.000 0.000 0.314 322 S C -0.643 174.014 174.600 0.093 0.000 1.099 322 S CA -0.741 57.506 58.200 0.079 0.000 1.070 322 S CB 0.418 63.668 63.200 0.083 0.000 0.998 322 S HN -0.017 nan 8.310 nan 0.000 0.474 323 L N 3.093 124.363 121.223 0.079 0.000 2.303 323 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 323 L C -0.600 176.342 176.870 0.120 0.000 1.011 323 L CA -1.200 53.683 54.840 0.073 0.000 0.818 323 L CB 0.935 43.001 42.059 0.011 0.000 1.326 323 L HN 0.612 nan 8.230 nan 0.000 0.435 324 Y N 1.675 121.955 120.300 -0.033 0.000 2.632 324 Y HA -0.042 4.508 4.550 -0.000 0.000 0.329 324 Y C 1.076 177.024 175.900 0.080 0.000 1.174 324 Y CA 0.122 58.264 58.100 0.070 0.000 1.469 324 Y CB 0.517 39.015 38.460 0.064 0.000 1.242 324 Y HN 0.386 nan 8.280 nan 0.000 0.540 325 K N 4.639 124.872 120.400 -0.277 0.000 2.444 325 K HA 0.252 4.572 4.320 -0.000 0.000 0.193 325 K C 0.689 177.227 176.600 -0.102 0.000 1.024 325 K CA 0.711 56.943 56.287 -0.091 0.000 1.077 325 K CB -0.359 32.204 32.500 0.105 0.000 0.833 325 K HN 1.004 nan 8.250 nan 0.000 0.517 326 G N 0.726 109.274 108.800 -0.420 0.000 2.603 326 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 326 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 326 G C -0.826 174.020 174.900 -0.089 0.000 1.286 326 G CA -0.945 44.110 45.100 -0.076 0.000 0.871 326 G HN 0.009 nan 8.290 nan 0.000 0.568 327 T N 1.298 115.965 114.554 0.189 0.000 2.758 327 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 327 T C 1.697 176.473 174.700 0.128 0.000 0.981 327 T CA -0.307 61.916 62.100 0.205 0.000 0.965 327 T CB 1.587 70.626 68.868 0.285 0.000 0.927 327 T HN 0.597 nan 8.240 nan 0.000 0.448 328 L N 2.733 123.971 121.223 0.025 0.000 2.156 328 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 328 L C 1.676 178.536 176.870 -0.018 0.000 1.095 328 L CA 1.235 56.066 54.840 -0.015 0.000 0.770 328 L CB -0.352 41.582 42.059 -0.207 0.000 0.914 328 L HN 1.059 nan 8.230 nan 0.000 0.439 329 G N 0.448 109.229 108.800 -0.032 0.000 2.204 329 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 329 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 329 G C 0.157 175.005 174.900 -0.087 0.000 1.062 329 G CA 0.305 45.381 45.100 -0.041 0.000 0.798 329 G HN 0.306 nan 8.290 nan 0.000 0.496 330 T N 1.399 115.876 114.554 -0.129 0.000 2.799 330 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 330 T C 0.637 175.275 174.700 -0.103 0.000 0.947 330 T CA 0.799 62.816 62.100 -0.138 0.000 1.141 330 T CB 1.175 69.910 68.868 -0.223 0.000 0.891 330 T HN 1.474 nan 8.240 nan 0.000 0.533 331 S N 1.927 117.584 115.700 -0.071 0.000 2.618 331 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 331 S C -1.091 173.579 174.600 0.117 0.000 1.138 331 S CA -0.892 57.283 58.200 -0.042 0.000 0.844 331 S CB 2.116 65.167 63.200 -0.248 0.000 1.127 331 S HN 0.610 nan 8.310 nan 0.000 0.474 332 V N -0.004 120.048 119.914 0.231 0.000 2.969 332 V HA 0.888 5.008 4.120 -0.000 0.000 0.304 332 V C -1.231 175.059 176.094 0.327 0.000 1.192 332 V CA 0.051 62.511 62.300 0.266 0.000 0.962 332 V CB 1.804 33.693 31.823 0.110 0.000 1.045 332 V HN 1.787 nan 8.190 nan 0.000 0.428 333 A N 4.970 127.884 122.820 0.156 0.000 2.486 333 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 333 A C -1.016 176.533 177.584 -0.059 0.000 1.048 333 A CA -0.777 51.268 52.037 0.014 0.000 0.696 333 A CB 1.835 20.662 19.000 -0.288 0.000 1.278 333 A HN 0.848 nan 8.150 nan 0.000 0.405 334 K N 1.553 121.945 120.400 -0.013 0.000 2.258 334 K HA 0.530 4.850 4.320 -0.000 0.000 0.284 334 K C -1.307 175.225 176.600 -0.113 0.000 1.051 334 K CA -0.154 56.110 56.287 -0.039 0.000 0.923 334 K CB 0.699 33.209 32.500 0.016 0.000 1.046 334 K HN 0.414 nan 8.250 nan 0.000 0.474 335 V N 7.552 127.389 119.914 -0.129 0.000 2.327 335 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 335 V C -0.039 176.035 176.094 -0.034 0.000 1.019 335 V CA -0.643 61.568 62.300 -0.149 0.000 0.814 335 V CB -0.620 31.155 31.823 -0.080 0.000 1.040 335 V HN 1.011 nan 8.190 nan 0.000 0.440 336 F N 1.398 121.257 119.950 -0.153 0.000 2.338 336 F HA -0.405 4.122 4.527 -0.000 0.000 0.262 336 F C 1.990 177.716 175.800 -0.122 0.000 1.441 336 F CA 2.278 60.121 58.000 -0.262 0.000 2.000 336 F CB -0.917 37.629 39.000 -0.757 0.000 0.547 336 F HN 0.663 nan 8.300 nan 0.000 0.206 337 D N 0.662 121.165 120.400 0.172 0.000 2.339 337 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 337 D C 0.400 176.737 176.300 0.063 0.000 1.050 337 D CA 0.476 54.573 54.000 0.162 0.000 0.856 337 D CB 0.059 41.030 40.800 0.285 0.000 0.922 337 D HN 0.184 nan 8.370 nan 0.000 0.518 338 L N 0.902 122.115 121.223 -0.018 0.000 2.334 338 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 338 L C -0.329 176.481 176.870 -0.101 0.000 1.036 338 L CA -0.166 54.584 54.840 -0.150 0.000 0.807 338 L CB 2.029 43.889 42.059 -0.332 0.000 1.231 338 L HN -0.235 nan 8.230 nan 0.000 0.438 339 T N 2.940 117.433 114.554 -0.101 0.000 2.797 339 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 339 T C -0.912 173.730 174.700 -0.097 0.000 0.991 339 T CA -0.396 61.657 62.100 -0.078 0.000 0.979 339 T CB 1.359 70.200 68.868 -0.045 0.000 0.943 339 T HN 0.293 nan 8.240 nan 0.000 0.444 340 V N 2.409 122.265 119.914 -0.096 0.000 2.483 340 V HA 0.849 4.969 4.120 -0.000 0.000 0.297 340 V C -0.126 175.975 176.094 0.012 0.000 1.027 340 V CA -0.777 61.468 62.300 -0.092 0.000 0.855 340 V CB 1.304 33.011 31.823 -0.194 0.000 0.995 340 V HN 1.102 nan 8.190 nan 0.000 0.424 341 A N 3.220 126.070 122.820 0.050 0.000 2.469 341 A HA 0.986 5.306 4.320 -0.000 0.000 0.299 341 A C -0.483 177.163 177.584 0.105 0.000 1.098 341 A CA -0.669 51.434 52.037 0.110 0.000 0.737 341 A CB 2.441 21.468 19.000 0.046 0.000 1.312 341 A HN 0.752 nan 8.150 nan 0.000 0.414 342 T N -0.561 114.051 114.554 0.097 0.000 2.889 342 T HA 0.716 5.066 4.350 -0.000 0.000 0.315 342 T C -1.163 173.533 174.700 -0.007 0.000 1.291 342 T CA 0.086 62.217 62.100 0.052 0.000 1.028 342 T CB 1.838 70.759 68.868 0.089 0.000 1.235 342 T HN 1.317 nan 8.240 nan 0.000 0.491 343 T N 1.382 115.925 114.554 -0.018 0.000 2.889 343 T HA 0.653 5.003 4.350 -0.000 0.000 0.315 343 T C 0.387 175.078 174.700 -0.014 0.000 1.291 343 T CA 1.167 63.242 62.100 -0.042 0.000 1.028 343 T CB 0.745 69.569 68.868 -0.074 0.000 1.235 343 T HN 1.776 nan 8.240 nan 0.000 0.491 344 G N 2.278 111.075 108.800 -0.005 0.000 2.552 344 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.265 344 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.265 344 G C -0.848 174.069 174.900 0.028 0.000 1.234 344 G CA 0.142 45.267 45.100 0.041 0.000 0.944 344 G HN 0.918 nan 8.290 nan 0.000 0.568 345 L N 1.385 122.631 121.223 0.039 0.000 2.334 345 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 345 L C 0.543 177.388 176.870 -0.040 0.000 1.020 345 L CA -0.817 54.018 54.840 -0.008 0.000 0.812 345 L CB 1.797 43.837 42.059 -0.033 0.000 1.264 345 L HN 0.942 nan 8.230 nan 0.000 0.439 346 N N -0.434 118.230 118.700 -0.060 0.000 2.491 346 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 346 N C 0.332 175.735 175.510 -0.179 0.000 1.236 346 N CA -0.715 52.290 53.050 -0.076 0.000 0.982 346 N CB 0.549 39.030 38.487 -0.009 0.000 1.194 346 N HN 0.511 nan 8.380 nan 0.000 0.582 347 E N -0.222 119.866 120.200 -0.186 0.000 2.110 347 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 347 E C 1.147 177.677 176.600 -0.117 0.000 0.988 347 E CA 1.245 57.475 56.400 -0.283 0.000 0.804 347 E CB -0.110 29.552 29.700 -0.064 0.000 0.745 347 E HN 0.554 nan 8.360 nan 0.000 0.458 348 K N 0.490 120.869 120.400 -0.036 0.000 2.057 348 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 348 K C 2.151 178.736 176.600 -0.025 0.000 1.049 348 K CA 1.149 57.432 56.287 -0.006 0.000 0.931 348 K CB -0.131 32.382 32.500 0.021 0.000 0.714 348 K HN 0.131 nan 8.250 nan 0.000 0.440 349 I N 0.990 121.531 120.570 -0.047 0.000 2.286 349 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 349 I C 2.124 178.194 176.117 -0.079 0.000 1.104 349 I CA 1.070 62.339 61.300 -0.052 0.000 1.397 349 I CB -0.175 37.796 38.000 -0.050 0.000 1.072 349 I HN 0.082 nan 8.210 nan 0.000 0.417 350 L N 0.383 121.521 121.223 -0.142 0.000 2.141 350 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 350 L C 2.512 179.369 176.870 -0.022 0.000 1.094 350 L CA 1.295 56.036 54.840 -0.166 0.000 0.763 350 L CB -0.485 41.351 42.059 -0.372 0.000 0.908 350 L HN 0.151 nan 8.230 nan 0.000 0.437 351 K N -0.152 120.272 120.400 0.039 0.000 2.057 351 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 351 K C 2.229 178.836 176.600 0.012 0.000 1.050 351 K CA 1.065 57.394 56.287 0.069 0.000 0.935 351 K CB -0.184 32.360 32.500 0.073 0.000 0.715 351 K HN 0.182 nan 8.250 nan 0.000 0.439 352 R N 1.198 121.695 120.500 -0.005 0.000 2.127 352 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 352 R C 1.701 177.991 176.300 -0.017 0.000 1.134 352 R CA 1.134 57.227 56.100 -0.012 0.000 0.975 352 R CB -0.043 30.249 30.300 -0.013 0.000 0.865 352 R HN 0.149 nan 8.270 nan 0.000 0.447 353 L N 0.313 121.519 121.223 -0.029 0.000 2.607 353 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 353 L C -0.298 176.553 176.870 -0.033 0.000 1.123 353 L CA 0.008 54.827 54.840 -0.035 0.000 0.890 353 L CB -0.078 41.948 42.059 -0.056 0.000 1.103 353 L HN 0.265 nan 8.230 nan 0.000 0.468 354 N N 0.469 119.156 118.700 -0.021 0.000 2.740 354 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 354 N C -0.591 174.904 175.510 -0.025 0.000 1.062 354 N CA 0.418 53.457 53.050 -0.017 0.000 0.704 354 N CB -1.223 37.254 38.487 -0.017 0.000 0.968 354 N HN 0.276 nan 8.380 nan 0.000 0.547 355 I N 0.997 121.547 120.570 -0.033 0.000 2.339 355 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 355 I C -1.902 174.214 176.117 -0.002 0.000 0.994 355 I CA -1.999 59.260 61.300 -0.068 0.000 1.191 355 I CB 1.294 39.152 38.000 -0.236 0.000 1.343 355 I HN -0.138 nan 8.210 nan 0.000 0.458 356 P HA 0.149 nan 4.420 nan 0.000 0.276 356 P C -1.530 175.806 177.300 0.059 0.000 1.243 356 P CA 0.243 63.316 63.100 -0.044 0.000 0.768 356 P CB 0.343 32.026 31.700 -0.027 0.000 0.856 357 Y N -0.063 120.217 120.300 -0.034 0.000 2.677 357 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 357 Y C -0.585 175.224 175.900 -0.152 0.000 1.154 357 Y CA -1.294 56.796 58.100 -0.015 0.000 1.070 357 Y CB 1.191 39.647 38.460 -0.007 0.000 1.294 357 Y HN 0.137 nan 8.280 nan 0.000 0.475 358 E N 0.945 121.033 120.200 -0.187 0.000 2.336 358 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 358 E C -1.245 175.131 176.600 -0.373 0.000 0.906 358 E CA -0.934 55.239 56.400 -0.379 0.000 0.781 358 E CB 2.863 32.183 29.700 -0.634 0.000 1.261 358 E HN 0.795 nan 8.360 nan 0.000 0.436 359 V N -1.706 118.176 119.914 -0.054 0.000 3.001 359 V HA 0.829 4.948 4.120 -0.000 0.000 0.314 359 V C -0.831 175.419 176.094 0.259 0.000 1.099 359 V CA -0.750 61.621 62.300 0.120 0.000 0.989 359 V CB 2.070 33.996 31.823 0.171 0.000 1.040 359 V HN 0.379 nan 8.190 nan 0.000 0.434 360 V N 2.704 122.779 119.914 0.269 0.000 2.841 360 V HA 0.710 4.829 4.120 -0.000 0.000 0.310 360 V C -1.422 174.695 176.094 0.038 0.000 1.090 360 V CA -0.321 62.117 62.300 0.231 0.000 0.930 360 V CB 2.339 34.309 31.823 0.244 0.000 1.014 360 V HN 1.169 nan 8.190 nan 0.000 0.425 361 H N 3.899 123.062 119.070 0.155 0.000 2.587 361 H HA 0.687 5.243 4.556 -0.000 0.000 0.325 361 H C -0.655 174.717 175.328 0.074 0.000 1.012 361 H CA -0.456 55.657 56.048 0.107 0.000 1.213 361 H CB 1.817 31.651 29.762 0.119 0.000 1.431 361 H HN 0.438 nan 8.280 nan 0.000 0.492 362 V N 3.813 123.801 119.914 0.123 0.000 2.407 362 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 362 V C -0.211 175.907 176.094 0.040 0.000 1.018 362 V CA -0.816 61.528 62.300 0.074 0.000 0.842 362 V CB 1.596 33.442 31.823 0.038 0.000 0.996 362 V HN 0.738 nan 8.190 nan 0.000 0.426 363 Q N 3.401 123.225 119.800 0.040 0.000 2.274 363 Q HA 0.751 5.091 4.340 -0.000 0.000 0.256 363 Q C -0.572 175.434 176.000 0.009 0.000 0.927 363 Q CA -0.327 55.481 55.803 0.009 0.000 0.939 363 Q CB 1.612 30.360 28.738 0.017 0.000 1.201 363 Q HN 0.928 nan 8.270 nan 0.000 0.426 364 A N 4.177 126.992 122.820 -0.009 0.000 2.572 364 A HA 0.498 4.818 4.320 -0.000 0.000 0.295 364 A C -1.171 176.395 177.584 -0.030 0.000 1.072 364 A CA -0.975 51.056 52.037 -0.011 0.000 0.691 364 A CB 1.381 20.376 19.000 -0.007 0.000 1.291 364 A HN 0.836 nan 8.150 nan 0.000 0.404 365 N N 1.121 119.797 118.700 -0.039 0.000 2.492 365 N HA 0.098 4.837 4.740 -0.000 0.000 0.260 365 N C 1.675 177.133 175.510 -0.087 0.000 1.215 365 N CA 0.743 53.745 53.050 -0.078 0.000 0.923 365 N CB 1.361 39.789 38.487 -0.098 0.000 1.092 365 N HN 0.789 nan 8.380 nan 0.000 0.448 366 S N 1.009 116.631 115.700 -0.131 0.000 2.392 366 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 366 S C 0.690 175.276 174.600 -0.024 0.000 1.041 366 S CA 1.078 59.223 58.200 -0.093 0.000 1.026 366 S CB -0.559 62.570 63.200 -0.119 0.000 0.845 366 S HN 0.850 nan 8.310 nan 0.000 0.465 367 H N -1.752 117.312 119.070 -0.010 0.000 2.948 367 H HA 0.655 5.211 4.556 -0.000 0.000 0.315 367 H C -0.596 174.689 175.328 -0.072 0.000 1.360 367 H CA -0.917 55.117 56.048 -0.024 0.000 1.125 367 H CB 0.945 30.675 29.762 -0.052 0.000 1.844 367 H HN 0.194 nan 8.280 nan 0.000 0.529 368 A N 0.406 123.295 122.820 0.115 0.000 2.580 368 A HA 0.141 4.461 4.320 -0.000 0.000 0.244 368 A C 1.581 179.056 177.584 -0.183 0.000 1.045 368 A CA 0.739 52.660 52.037 -0.194 0.000 0.761 368 A CB -0.607 17.975 19.000 -0.696 0.000 0.962 368 A HN 0.883 nan 8.150 nan 0.000 0.512 369 G N 1.620 110.340 108.800 -0.132 0.000 2.448 369 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.219 369 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.219 369 G C 1.056 175.981 174.900 0.041 0.000 1.127 369 G CA 1.491 46.576 45.100 -0.025 0.000 0.766 369 G HN 1.121 nan 8.290 nan 0.000 0.552 370 Y N -1.584 118.812 120.300 0.161 0.000 2.616 370 Y HA 0.361 4.911 4.550 -0.000 0.000 0.296 370 Y C 0.692 176.694 175.900 0.170 0.000 1.154 370 Y CA -1.458 56.725 58.100 0.138 0.000 1.325 370 Y CB -0.698 37.835 38.460 0.123 0.000 1.007 370 Y HN 0.145 nan 8.280 nan 0.000 0.542 371 Y N 2.868 123.135 120.300 -0.054 0.000 2.360 371 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 371 Y C -2.464 173.498 175.900 0.103 0.000 1.039 371 Y CA -3.495 54.611 58.100 0.010 0.000 1.109 371 Y CB 1.233 39.587 38.460 -0.177 0.000 1.201 371 Y HN -0.146 nan 8.280 nan 0.000 0.458 372 P HA -0.020 nan 4.420 nan 0.000 0.266 372 P C -0.805 176.570 177.300 0.125 0.000 1.193 372 P CA 0.731 63.740 63.100 -0.152 0.000 0.770 372 P CB 0.373 31.886 31.700 -0.312 0.000 0.836 373 N N -2.101 116.652 118.700 0.088 0.000 2.776 373 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 373 N C -0.150 175.387 175.510 0.045 0.000 1.111 373 N CA 1.121 54.227 53.050 0.093 0.000 0.711 373 N CB -1.888 36.663 38.487 0.107 0.000 1.065 373 N HN 0.593 nan 8.380 nan 0.000 0.556 374 A N -0.016 122.733 122.820 -0.119 0.000 2.407 374 A HA 0.562 4.882 4.320 -0.000 0.000 0.248 374 A C 0.790 178.236 177.584 -0.229 0.000 1.082 374 A CA 0.721 52.434 52.037 -0.541 0.000 0.785 374 A CB 0.809 19.533 19.000 -0.461 0.000 1.020 374 A HN 0.240 nan 8.150 nan 0.000 0.489 375 T N 2.019 116.443 114.554 -0.217 0.000 2.916 375 T HA 0.641 4.991 4.350 -0.000 0.000 0.305 375 T C -3.084 171.567 174.700 -0.083 0.000 1.119 375 T CA -1.489 60.554 62.100 -0.094 0.000 1.008 375 T CB 1.547 70.386 68.868 -0.048 0.000 1.129 375 T HN 0.374 nan 8.240 nan 0.000 0.480 376 P HA 0.366 nan 4.420 nan 0.000 0.276 376 P C -1.204 176.062 177.300 -0.055 0.000 1.230 376 P CA -0.366 62.710 63.100 -0.040 0.000 0.776 376 P CB 0.636 32.329 31.700 -0.012 0.000 0.888 377 V N 4.896 124.774 119.914 -0.060 0.000 2.417 377 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 377 V C 0.109 176.156 176.094 -0.079 0.000 1.024 377 V CA -0.669 61.588 62.300 -0.071 0.000 0.861 377 V CB 1.623 33.414 31.823 -0.053 0.000 0.985 377 V HN 0.476 nan 8.190 nan 0.000 0.436 378 L N 6.523 127.672 121.223 -0.124 0.000 2.272 378 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 378 L C -0.892 175.924 176.870 -0.090 0.000 1.032 378 L CA -0.371 54.391 54.840 -0.129 0.000 0.810 378 L CB 1.228 43.121 42.059 -0.276 0.000 1.205 378 L HN 0.584 nan 8.230 nan 0.000 0.422 379 I N 5.328 125.871 120.570 -0.045 0.000 2.378 379 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 379 I C -0.214 175.881 176.117 -0.037 0.000 0.992 379 I CA -0.573 60.703 61.300 -0.040 0.000 1.154 379 I CB 1.822 39.800 38.000 -0.036 0.000 1.315 379 I HN 0.482 nan 8.210 nan 0.000 0.448 380 K N 6.636 126.994 120.400 -0.069 0.000 2.213 380 K HA 0.560 4.879 4.320 -0.000 0.000 0.270 380 K C -1.635 174.920 176.600 -0.075 0.000 1.002 380 K CA -0.655 55.529 56.287 -0.171 0.000 0.868 380 K CB 1.442 33.805 32.500 -0.230 0.000 1.093 380 K HN 0.441 nan 8.250 nan 0.000 0.454 381 L N 6.467 127.676 121.223 -0.022 0.000 2.356 381 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 381 L C -1.302 175.723 176.870 0.259 0.000 0.996 381 L CA -0.472 54.421 54.840 0.089 0.000 0.822 381 L CB 1.435 43.529 42.059 0.057 0.000 1.256 381 L HN 0.610 nan 8.230 nan 0.000 0.413 382 I N 6.092 126.808 120.570 0.243 0.000 2.433 382 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 382 I C -0.887 175.450 176.117 0.368 0.000 1.001 382 I CA -0.574 60.869 61.300 0.238 0.000 1.119 382 I CB 1.343 39.380 38.000 0.063 0.000 1.289 382 I HN 0.608 nan 8.210 nan 0.000 0.438 383 F N 3.428 123.501 119.950 0.204 0.000 2.713 383 F HA 0.440 4.967 4.527 -0.000 0.000 0.311 383 F C -1.160 174.711 175.800 0.118 0.000 1.141 383 F CA -1.134 56.870 58.000 0.007 0.000 0.939 383 F CB 1.095 40.070 39.000 -0.041 0.000 1.325 383 F HN 0.300 nan 8.300 nan 0.000 0.453 384 N N 2.153 120.862 118.700 0.014 0.000 2.458 384 N HA 0.081 4.821 4.740 -0.000 0.000 0.270 384 N C 0.548 176.177 175.510 0.199 0.000 1.102 384 N CA -0.063 53.057 53.050 0.117 0.000 0.967 384 N CB 1.672 40.164 38.487 0.009 0.000 1.078 384 N HN 0.965 nan 8.380 nan 0.000 0.471 385 K N 3.061 123.535 120.400 0.123 0.000 2.209 385 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 385 K C 0.308 176.989 176.600 0.135 0.000 1.048 385 K CA 1.388 57.770 56.287 0.159 0.000 0.940 385 K CB 0.326 32.864 32.500 0.063 0.000 0.729 385 K HN 0.544 nan 8.250 nan 0.000 0.451 386 D N -0.798 119.659 120.400 0.095 0.000 2.369 386 D HA -0.054 4.586 4.640 -0.000 0.000 0.231 386 D C 1.910 178.241 176.300 0.051 0.000 0.967 386 D CA 1.363 55.400 54.000 0.061 0.000 0.905 386 D CB 0.196 41.025 40.800 0.047 0.000 1.044 386 D HN 0.289 nan 8.370 nan 0.000 0.487 387 S N -0.815 114.915 115.700 0.048 0.000 2.492 387 S HA 0.262 4.732 4.470 -0.000 0.000 0.218 387 S C 1.833 176.440 174.600 0.011 0.000 1.016 387 S CA 0.978 59.191 58.200 0.021 0.000 0.916 387 S CB 0.797 64.000 63.200 0.006 0.000 0.791 387 S HN 0.281 nan 8.310 nan 0.000 0.513 388 G N 1.793 110.618 108.800 0.042 0.000 2.179 388 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 388 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 388 G C 0.027 174.903 174.900 -0.040 0.000 0.977 388 G CA 0.369 45.483 45.100 0.023 0.000 0.641 388 G HN 0.793 nan 8.290 nan 0.000 0.533 389 K N 0.826 121.166 120.400 -0.099 0.000 2.511 389 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 389 K C 0.486 176.898 176.600 -0.312 0.000 1.008 389 K CA -0.060 56.105 56.287 -0.204 0.000 1.050 389 K CB -0.049 32.288 32.500 -0.273 0.000 0.889 389 K HN 0.336 nan 8.250 nan 0.000 0.484 390 I N 6.021 126.477 120.570 -0.190 0.000 2.352 390 I HA 0.016 4.185 4.170 -0.000 0.000 0.290 390 I C 0.215 176.270 176.117 -0.103 0.000 1.036 390 I CA -0.488 60.748 61.300 -0.107 0.000 1.336 390 I CB 0.563 38.544 38.000 -0.031 0.000 1.407 390 I HN 0.687 nan 8.210 nan 0.000 0.497 391 Y N 4.623 124.978 120.300 0.092 0.000 2.397 391 Y HA 0.342 4.891 4.550 -0.000 0.000 0.292 391 Y C 1.414 177.327 175.900 0.022 0.000 1.115 391 Y CA -0.024 58.103 58.100 0.045 0.000 1.208 391 Y CB 0.107 38.572 38.460 0.008 0.000 1.046 391 Y HN 0.635 nan 8.280 nan 0.000 0.552 392 G N -1.384 107.515 108.800 0.164 0.000 2.368 392 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 392 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 392 G C -1.969 172.962 174.900 0.051 0.000 1.467 392 G CA -0.237 44.911 45.100 0.081 0.000 0.804 392 G HN 0.245 nan 8.290 nan 0.000 0.535 393 A N -0.374 122.458 122.820 0.019 0.000 2.572 393 A HA 0.909 5.229 4.320 -0.000 0.000 0.295 393 A C -0.893 176.690 177.584 -0.000 0.000 1.072 393 A CA -0.547 51.492 52.037 0.004 0.000 0.691 393 A CB 1.954 20.947 19.000 -0.012 0.000 1.291 393 A HN 0.752 nan 8.150 nan 0.000 0.404 394 Q N 0.082 119.878 119.800 -0.007 0.000 2.372 394 Q HA 0.724 5.064 4.340 -0.000 0.000 0.273 394 Q C -1.299 174.688 176.000 -0.022 0.000 1.078 394 Q CA -0.641 55.163 55.803 0.001 0.000 0.806 394 Q CB 2.833 31.582 28.738 0.019 0.000 1.332 394 Q HN 0.672 nan 8.270 nan 0.000 0.435 395 T N 2.000 116.539 114.554 -0.024 0.000 2.933 395 T HA 0.722 5.072 4.350 -0.000 0.000 0.305 395 T C -1.390 173.266 174.700 -0.073 0.000 1.092 395 T CA -0.707 61.361 62.100 -0.052 0.000 1.008 395 T CB 1.002 69.844 68.868 -0.043 0.000 1.102 395 T HN 0.489 nan 8.240 nan 0.000 0.469 396 L N -0.297 120.854 121.223 -0.121 0.000 2.415 396 L HA 1.096 5.436 4.340 -0.000 0.000 0.256 396 L C -0.191 176.582 176.870 -0.161 0.000 1.010 396 L CA -0.570 54.179 54.840 -0.151 0.000 0.826 396 L CB 1.691 43.634 42.059 -0.193 0.000 1.405 396 L HN 1.015 nan 8.230 nan 0.000 0.410 397 G N 0.635 109.344 108.800 -0.151 0.000 2.337 397 G HA2 0.222 4.182 3.960 -0.000 0.000 0.298 397 G HA3 0.222 4.182 3.960 -0.000 0.000 0.298 397 G C -0.518 174.328 174.900 -0.090 0.000 1.335 397 G CA -0.513 44.517 45.100 -0.116 0.000 0.875 397 G HN 0.659 nan 8.290 nan 0.000 0.579 398 R N -0.657 119.816 120.500 -0.045 0.000 2.223 398 R HA 0.272 4.612 4.340 -0.000 0.000 0.198 398 R C -0.194 176.103 176.300 -0.004 0.000 0.984 398 R CA 0.983 57.076 56.100 -0.012 0.000 1.018 398 R CB 0.328 30.647 30.300 0.032 0.000 0.945 398 R HN 0.505 nan 8.270 nan 0.000 0.479 399 D N -2.485 117.909 120.400 -0.010 0.000 2.717 399 D HA 0.286 4.925 4.640 -0.000 0.000 0.223 399 D C -0.088 176.213 176.300 0.001 0.000 1.240 399 D CA 0.474 54.478 54.000 0.006 0.000 0.801 399 D CB 1.574 42.388 40.800 0.024 0.000 1.556 399 D HN 0.063 nan 8.370 nan 0.000 0.462 400 G N 0.663 109.473 108.800 0.018 0.000 2.148 400 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 400 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 400 G C 0.968 175.869 174.900 0.001 0.000 0.981 400 G CA 0.514 45.627 45.100 0.022 0.000 0.670 400 G HN 0.527 nan 8.290 nan 0.000 0.528 401 V N 1.539 121.446 119.914 -0.011 0.000 2.379 401 V HA -0.044 4.076 4.120 -0.000 0.000 0.243 401 V C 2.804 178.888 176.094 -0.017 0.000 1.035 401 V CA 2.402 64.688 62.300 -0.024 0.000 1.035 401 V CB -0.330 31.471 31.823 -0.037 0.000 0.673 401 V HN 0.633 nan 8.190 nan 0.000 0.457 402 D N 1.251 121.645 120.400 -0.009 0.000 2.123 402 D HA -0.303 4.337 4.640 -0.000 0.000 0.196 402 D C 1.957 178.249 176.300 -0.014 0.000 0.992 402 D CA 1.848 55.843 54.000 -0.008 0.000 0.833 402 D CB -0.413 40.386 40.800 -0.001 0.000 0.954 402 D HN 0.475 nan 8.370 nan 0.000 0.455 403 K N 0.262 120.659 120.400 -0.005 0.000 2.032 403 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 403 K C 0.966 177.555 176.600 -0.018 0.000 1.048 403 K CA 0.677 56.961 56.287 -0.005 0.000 0.927 403 K CB 0.166 32.675 32.500 0.015 0.000 0.712 403 K HN -0.101 nan 8.250 nan 0.000 0.441 407 V N 1.712 121.583 119.914 -0.071 0.000 2.295 407 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 407 V C 2.449 178.492 176.094 -0.085 0.000 1.049 407 V CA 1.589 63.846 62.300 -0.071 0.000 1.024 407 V CB -0.401 31.388 31.823 -0.056 0.000 0.648 407 V HN 0.208 nan 8.190 nan 0.000 0.447 408 I N 0.321 120.842 120.570 -0.082 0.000 2.252 408 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 408 I C 2.631 178.685 176.117 -0.105 0.000 1.102 408 I CA 1.452 62.701 61.300 -0.085 0.000 1.385 408 I CB -0.553 37.405 38.000 -0.070 0.000 1.064 408 I HN 0.268 nan 8.210 nan 0.000 0.414 409 A N 0.161 122.907 122.820 -0.124 0.000 1.902 409 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 409 A C 2.384 179.839 177.584 -0.214 0.000 1.181 409 A CA 2.425 54.356 52.037 -0.176 0.000 0.623 409 A CB -1.105 17.774 19.000 -0.201 0.000 0.818 409 A HN 0.379 nan 8.150 nan 0.000 0.443 410 T N 0.375 114.823 114.554 -0.177 0.000 2.684 410 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 410 T C 2.251 176.864 174.700 -0.145 0.000 1.036 410 T CA 1.781 63.782 62.100 -0.164 0.000 1.148 410 T CB -0.533 68.264 68.868 -0.118 0.000 0.863 410 T HN 0.620 nan 8.240 nan 0.000 0.436 411 A N 1.005 123.755 122.820 -0.116 0.000 1.908 411 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 411 A C 2.297 179.827 177.584 -0.090 0.000 1.181 411 A CA 1.421 53.401 52.037 -0.094 0.000 0.627 411 A CB -0.848 18.100 19.000 -0.087 0.000 0.818 411 A HN 0.539 nan 8.150 nan 0.000 0.445 412 I N -0.727 119.777 120.570 -0.110 0.000 2.142 412 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 412 I C 2.473 178.511 176.117 -0.132 0.000 1.078 412 I CA 1.626 62.880 61.300 -0.076 0.000 1.343 412 I CB -0.268 37.685 38.000 -0.079 0.000 1.046 412 I HN 0.253 nan 8.210 nan 0.000 0.405 413 K N 0.663 120.828 120.400 -0.391 0.000 2.283 413 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 413 K C 1.746 178.222 176.600 -0.206 0.000 1.048 413 K CA 1.179 57.062 56.287 -0.674 0.000 0.948 413 K CB -0.077 32.001 32.500 -0.703 0.000 0.742 413 K HN 0.307 nan 8.250 nan 0.000 0.458 414 A N 0.965 123.721 122.820 -0.108 0.000 2.278 414 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 414 A C -0.083 177.515 177.584 0.023 0.000 1.213 414 A CA 0.108 52.128 52.037 -0.029 0.000 0.840 414 A CB -0.529 18.443 19.000 -0.047 0.000 0.866 414 A HN 0.533 nan 8.150 nan 0.000 0.489 415 N N -1.112 117.633 118.700 0.075 0.000 2.725 415 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 415 N C -0.530 174.994 175.510 0.024 0.000 1.103 415 N CA 0.401 53.504 53.050 0.089 0.000 0.707 415 N CB -1.433 37.107 38.487 0.089 0.000 1.043 415 N HN 0.530 nan 8.380 nan 0.000 0.553 416 L N 0.465 121.685 121.223 -0.004 0.000 2.418 416 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 416 L C 1.491 178.336 176.870 -0.042 0.000 1.143 416 L CA -0.183 54.638 54.840 -0.032 0.000 0.809 416 L CB 0.717 42.745 42.059 -0.052 0.000 1.124 416 L HN 0.200 nan 8.230 nan 0.000 0.456 417 T N -2.206 112.314 114.554 -0.057 0.000 2.923 417 T HA 0.276 4.626 4.350 -0.000 0.000 0.281 417 T C 1.208 175.842 174.700 -0.110 0.000 0.995 417 T CA -0.348 61.708 62.100 -0.074 0.000 0.985 417 T CB 1.567 70.398 68.868 -0.062 0.000 1.114 417 T HN 0.420 nan 8.240 nan 0.000 0.548 418 V N -0.141 119.684 119.914 -0.149 0.000 2.688 418 V HA -0.045 4.074 4.120 -0.000 0.000 0.256 418 V C 2.180 178.147 176.094 -0.212 0.000 1.084 418 V CA 1.343 63.504 62.300 -0.232 0.000 1.103 418 V CB -1.477 30.090 31.823 -0.427 0.000 0.688 418 V HN 0.795 nan 8.190 nan 0.000 0.480 419 L N 0.046 121.179 121.223 -0.151 0.000 2.376 419 L HA 0.010 4.349 4.340 -0.000 0.000 0.219 419 L C 2.158 178.953 176.870 -0.126 0.000 1.133 419 L CA 1.158 55.926 54.840 -0.120 0.000 0.816 419 L CB -0.642 41.379 42.059 -0.064 0.000 0.933 419 L HN 0.317 nan 8.230 nan 0.000 0.449 420 D N -0.065 120.261 120.400 -0.124 0.000 2.301 420 D HA 0.004 4.644 4.640 -0.000 0.000 0.206 420 D C 2.400 178.610 176.300 -0.149 0.000 0.979 420 D CA 0.599 54.531 54.000 -0.114 0.000 0.874 420 D CB 0.204 40.953 40.800 -0.084 0.000 0.968 420 D HN 0.265 nan 8.370 nan 0.000 0.510 421 L N 1.066 122.180 121.223 -0.181 0.000 2.042 421 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 421 L C -0.537 176.172 176.870 -0.269 0.000 1.076 421 L CA 1.350 56.070 54.840 -0.199 0.000 0.749 421 L CB -1.709 40.231 42.059 -0.198 0.000 0.893 421 L HN 0.018 nan 8.230 nan 0.000 0.432 422 P HA -0.146 nan 4.420 nan 0.000 0.225 422 P C 0.675 177.779 177.300 -0.327 0.000 1.148 422 P CA 1.300 63.998 63.100 -0.669 0.000 0.779 422 P CB 0.016 31.011 31.700 -1.175 0.000 0.780 423 D N -1.548 118.731 120.400 -0.202 0.000 2.340 423 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 423 D C 0.066 176.321 176.300 -0.075 0.000 1.081 423 D CA -0.008 53.931 54.000 -0.102 0.000 0.842 423 D CB -0.385 40.369 40.800 -0.076 0.000 0.934 423 D HN 0.048 nan 8.370 nan 0.000 0.511 424 L N 1.808 122.977 121.223 -0.090 0.000 2.385 424 L HA 0.198 4.538 4.340 -0.000 0.000 0.281 424 L C 0.590 177.437 176.870 -0.039 0.000 1.106 424 L CA -0.132 54.670 54.840 -0.063 0.000 0.856 424 L CB 0.670 42.686 42.059 -0.072 0.000 1.186 424 L HN 0.041 nan 8.230 nan 0.000 0.453 425 E N 5.219 125.405 120.200 -0.023 0.000 2.003 425 E HA 0.304 4.654 4.350 -0.000 0.000 0.279 425 E C -0.762 175.838 176.600 -0.000 0.000 1.132 425 E CA -0.311 56.087 56.400 -0.004 0.000 0.888 425 E CB 0.476 30.177 29.700 0.001 0.000 1.056 425 E HN 0.518 nan 8.360 nan 0.000 0.399 426 L N 2.211 123.440 121.223 0.011 0.000 2.376 426 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 426 L C 0.262 177.159 176.870 0.044 0.000 1.035 426 L CA -1.174 53.675 54.840 0.016 0.000 0.800 426 L CB 1.768 43.835 42.059 0.013 0.000 1.290 426 L HN 0.379 nan 8.230 nan 0.000 0.462 427 S N 0.333 116.052 115.700 0.031 0.000 2.455 427 S HA 0.202 4.672 4.470 -0.000 0.000 0.278 427 S C -0.854 173.827 174.600 0.134 0.000 1.216 427 S CA -0.104 58.112 58.200 0.026 0.000 1.055 427 S CB -0.228 62.931 63.200 -0.067 0.000 0.939 427 S HN 0.403 nan 8.310 nan 0.000 0.494 428 Y N 2.570 122.873 120.300 0.005 0.000 2.326 428 Y HA 0.595 5.145 4.550 -0.000 0.000 0.331 428 Y C -0.425 175.509 175.900 0.055 0.000 0.962 428 Y CA -0.628 57.498 58.100 0.043 0.000 1.167 428 Y CB 0.444 38.930 38.460 0.044 0.000 1.148 428 Y HN 0.754 nan 8.280 nan 0.000 0.463 429 A N 6.445 129.066 122.820 -0.332 0.000 2.587 429 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 429 A C -2.558 174.807 177.584 -0.366 0.000 1.087 429 A CA -1.902 49.806 52.037 -0.548 0.000 0.692 429 A CB 1.448 20.358 19.000 -0.149 0.000 1.291 429 A HN 0.525 nan 8.150 nan 0.000 0.407 430 P HA -0.152 nan 4.420 nan 0.000 0.218 430 P C -1.555 175.225 177.300 -0.867 0.000 1.154 430 P CA 2.127 64.988 63.100 -0.398 0.000 0.872 430 P CB -0.677 30.875 31.700 -0.246 0.000 0.790 431 P HA -0.083 nan 4.420 nan 0.000 0.233 431 P C 0.668 177.300 177.300 -1.112 0.000 1.167 431 P CA 1.321 63.477 63.100 -1.574 0.000 0.770 431 P CB -0.338 30.424 31.700 -1.563 0.000 0.837 432 Y N -2.516 117.636 120.300 -0.247 0.000 2.581 432 Y HA 0.363 4.913 4.550 -0.000 0.000 0.271 432 Y C 1.490 177.444 175.900 0.090 0.000 1.100 432 Y CA 0.188 58.263 58.100 -0.042 0.000 1.281 432 Y CB 0.247 38.675 38.460 -0.055 0.000 1.237 432 Y HN -0.146 nan 8.280 nan 0.000 0.514 433 S N -1.842 114.034 115.700 0.293 0.000 2.815 433 S HA 0.669 5.139 4.470 -0.000 0.000 0.296 433 S C -1.189 173.576 174.600 0.275 0.000 1.224 433 S CA -0.572 57.788 58.200 0.267 0.000 0.938 433 S CB 0.727 64.073 63.200 0.242 0.000 1.285 433 S HN -0.062 nan 8.310 nan 0.000 0.549 434 S N 0.373 116.091 115.700 0.030 0.000 2.638 434 S HA 0.716 5.186 4.470 -0.000 0.000 0.302 434 S C 1.134 175.253 174.600 -0.801 0.000 1.096 434 S CA -0.073 57.944 58.200 -0.305 0.000 0.953 434 S CB 1.389 64.499 63.200 -0.152 0.000 1.107 434 S HN 1.028 nan 8.310 nan 0.000 0.503 435 A N 1.060 123.174 122.820 -1.176 0.000 1.986 435 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 435 A C 0.534 177.933 177.584 -0.308 0.000 1.171 435 A CA 1.451 52.972 52.037 -0.861 0.000 0.640 435 A CB -0.352 18.371 19.000 -0.462 0.000 0.811 435 A HN 0.654 nan 8.150 nan 0.000 0.451 436 K N 0.902 121.185 120.400 -0.194 0.000 2.367 436 K HA 0.317 4.637 4.320 -0.000 0.000 0.263 436 K C -1.278 175.296 176.600 -0.044 0.000 1.000 436 K CA -0.488 55.774 56.287 -0.041 0.000 0.891 436 K CB 1.331 33.860 32.500 0.048 0.000 1.117 436 K HN 0.351 nan 8.250 nan 0.000 0.443 437 D N 3.065 123.449 120.400 -0.026 0.000 2.400 437 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 437 D C -1.469 174.829 176.300 -0.003 0.000 1.157 437 D CA -1.440 52.554 54.000 -0.010 0.000 0.889 437 D CB 0.925 41.726 40.800 0.001 0.000 1.199 437 D HN 0.171 nan 8.370 nan 0.000 0.436 438 P HA -0.220 nan 4.420 nan 0.000 0.218 438 P C 1.206 178.494 177.300 -0.020 0.000 1.152 438 P CA 0.778 63.873 63.100 -0.009 0.000 0.857 438 P CB 0.155 31.847 31.700 -0.014 0.000 0.787 439 V N -1.123 118.772 119.914 -0.031 0.000 2.307 439 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 439 V C 1.198 177.240 176.094 -0.086 0.000 1.045 439 V CA 1.368 63.634 62.300 -0.057 0.000 1.024 439 V CB -1.365 30.422 31.823 -0.059 0.000 0.651 439 V HN 0.208 nan 8.190 nan 0.000 0.449 443 G N -0.423 108.278 108.800 -0.166 0.000 2.418 443 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 443 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 443 G C 1.123 175.870 174.900 -0.256 0.000 1.158 443 G CA 1.714 46.656 45.100 -0.262 0.000 0.771 443 G HN 0.572 nan 8.290 nan 0.000 0.545 444 Y N 1.293 121.514 120.300 -0.131 0.000 2.200 444 Y HA 0.062 4.612 4.550 -0.000 0.000 0.290 444 Y C 3.138 178.935 175.900 -0.173 0.000 1.137 444 Y CA 0.697 58.719 58.100 -0.131 0.000 1.163 444 Y CB -0.595 37.794 38.460 -0.117 0.000 0.988 444 Y HN 0.258 nan 8.280 nan 0.000 0.518 445 A N -0.007 122.796 122.820 -0.028 0.000 1.877 445 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 445 A C 2.464 179.984 177.584 -0.107 0.000 1.186 445 A CA 2.051 54.017 52.037 -0.119 0.000 0.620 445 A CB -1.300 17.655 19.000 -0.074 0.000 0.822 445 A HN 0.397 nan 8.150 nan 0.000 0.443 446 A N -0.726 121.969 122.820 -0.208 0.000 1.902 446 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 446 A C 2.420 179.787 177.584 -0.361 0.000 1.181 446 A CA 2.001 53.737 52.037 -0.502 0.000 0.623 446 A CB -0.858 17.542 19.000 -1.000 0.000 0.818 446 A HN 0.447 nan 8.150 nan 0.000 0.443 447 S N 0.669 116.242 115.700 -0.213 0.000 2.399 447 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 447 S C 1.813 176.470 174.600 0.096 0.000 1.022 447 S CA 1.258 59.420 58.200 -0.062 0.000 0.983 447 S CB -0.433 62.752 63.200 -0.025 0.000 0.803 447 S HN 0.655 nan 8.310 nan 0.000 0.480 448 N N 1.271 120.040 118.700 0.114 0.000 2.244 448 N HA 0.056 4.796 4.740 -0.000 0.000 0.183 448 N C 1.573 177.228 175.510 0.242 0.000 1.016 448 N CA 0.826 54.035 53.050 0.265 0.000 0.866 448 N CB -0.268 38.282 38.487 0.106 0.000 0.980 448 N HN 0.409 nan 8.380 nan 0.000 0.430 449 I N 0.188 120.863 120.570 0.175 0.000 2.277 449 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 449 I C 2.125 178.358 176.117 0.193 0.000 1.094 449 I CA 0.511 61.942 61.300 0.218 0.000 1.393 449 I CB -0.214 37.994 38.000 0.347 0.000 1.078 449 I HN -0.148 nan 8.210 nan 0.000 0.417 450 V N 0.903 120.930 119.914 0.189 0.000 2.324 450 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 450 V C 1.692 177.822 176.094 0.060 0.000 1.060 450 V CA 2.050 64.433 62.300 0.137 0.000 1.042 450 V CB -0.644 31.228 31.823 0.083 0.000 0.650 450 V HN 0.430 nan 8.190 nan 0.000 0.450 451 D N -0.386 120.044 120.400 0.050 0.000 2.355 451 D HA 0.136 4.775 4.640 -0.000 0.000 0.218 451 D C 1.757 177.891 176.300 -0.276 0.000 1.004 451 D CA 1.083 55.032 54.000 -0.084 0.000 0.880 451 D CB 0.212 41.017 40.800 0.008 0.000 0.911 451 D HN 0.561 nan 8.370 nan 0.000 0.528 452 G N 0.560 109.295 108.800 -0.108 0.000 2.143 452 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 452 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 452 G C 0.704 175.533 174.900 -0.119 0.000 0.991 452 G CA 0.067 45.102 45.100 -0.109 0.000 0.689 452 G HN 0.280 nan 8.290 nan 0.000 0.522 453 F N -0.648 119.365 119.950 0.104 0.000 2.456 453 F HA 0.444 4.971 4.527 -0.000 0.000 0.298 453 F C 1.535 177.439 175.800 0.174 0.000 1.104 453 F CA 1.117 59.198 58.000 0.135 0.000 1.435 453 F CB 0.423 39.527 39.000 0.174 0.000 1.078 453 F HN 0.241 nan 8.300 nan 0.000 0.546 454 V N -0.532 119.583 119.914 0.334 0.000 2.888 454 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 454 V C -1.625 174.578 176.094 0.182 0.000 1.114 454 V CA -0.780 61.687 62.300 0.278 0.000 0.940 454 V CB 2.144 34.203 31.823 0.393 0.000 1.021 454 V HN -0.161 nan 8.190 nan 0.000 0.426 455 D N 2.762 123.245 120.400 0.138 0.000 2.248 455 D HA 0.772 5.412 4.640 -0.000 0.000 0.246 455 D C -0.440 175.927 176.300 0.112 0.000 1.027 455 D CA 0.208 54.269 54.000 0.101 0.000 0.853 455 D CB 2.266 43.100 40.800 0.056 0.000 1.243 455 D HN 0.874 nan 8.370 nan 0.000 0.462 456 T N -0.809 113.815 114.554 0.116 0.000 2.896 456 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 456 T C -0.233 174.541 174.700 0.124 0.000 1.108 456 T CA -0.783 61.398 62.100 0.135 0.000 1.004 456 T CB 1.147 70.108 68.868 0.155 0.000 1.159 456 T HN 0.254 nan 8.240 nan 0.000 0.499 457 V N -0.756 119.241 119.914 0.138 0.000 3.046 457 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 457 V C -0.752 175.348 176.094 0.010 0.000 1.104 457 V CA -1.116 61.228 62.300 0.074 0.000 1.006 457 V CB 1.820 33.713 31.823 0.116 0.000 1.058 457 V HN 0.963 nan 8.190 nan 0.000 0.440 458 Q N 1.679 121.374 119.800 -0.175 0.000 2.193 458 Q HA 0.267 4.607 4.340 -0.000 0.000 0.246 458 Q C 1.150 176.965 176.000 -0.309 0.000 0.959 458 Q CA -0.356 55.261 55.803 -0.310 0.000 0.904 458 Q CB 1.451 29.711 28.738 -0.796 0.000 1.238 458 Q HN 1.089 nan 8.270 nan 0.000 0.469 459 W N 2.005 123.247 121.300 -0.098 0.000 2.308 459 W HA -0.264 4.396 4.660 -0.000 0.000 0.301 459 W C 0.987 177.537 176.519 0.051 0.000 1.220 459 W CA 2.006 59.381 57.345 0.050 0.000 1.240 459 W CB -0.942 28.530 29.460 0.020 0.000 1.142 459 W HN 0.857 nan 8.180 nan 0.000 0.521 460 H N -0.889 117.660 119.070 -0.869 0.000 2.547 460 H HA 0.279 4.835 4.556 -0.000 0.000 0.266 460 H C 1.415 176.541 175.328 -0.337 0.000 0.988 460 H CA 1.114 56.690 56.048 -0.787 0.000 1.147 460 H CB -0.661 28.265 29.762 -1.394 0.000 1.365 460 H HN 0.287 nan 8.280 nan 0.000 0.589 461 E N -0.302 119.678 120.200 -0.368 0.000 2.372 461 E HA 0.066 4.416 4.350 -0.000 0.000 0.201 461 E C 1.308 177.833 176.600 -0.125 0.000 0.938 461 E CA 0.211 56.497 56.400 -0.190 0.000 0.944 461 E CB 0.233 29.789 29.700 -0.239 0.000 0.937 461 E HN 0.303 nan 8.360 nan 0.000 0.495 462 I N 2.404 122.922 120.570 -0.086 0.000 2.226 462 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 462 I C 1.500 177.557 176.117 -0.100 0.000 1.100 462 I CA 1.646 62.881 61.300 -0.109 0.000 1.374 462 I CB -0.108 37.856 38.000 -0.059 0.000 1.057 462 I HN -0.009 nan 8.210 nan 0.000 0.413 463 D N 0.058 120.463 120.400 0.009 0.000 2.097 463 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 463 D C 2.285 178.566 176.300 -0.032 0.000 0.989 463 D CA 1.299 55.306 54.000 0.012 0.000 0.827 463 D CB -0.345 40.516 40.800 0.100 0.000 0.966 463 D HN 0.341 nan 8.370 nan 0.000 0.456 464 R N 0.491 120.971 120.500 -0.034 0.000 2.096 464 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 464 R C 2.501 178.753 176.300 -0.080 0.000 1.127 464 R CA 0.715 56.789 56.100 -0.044 0.000 0.968 464 R CB -0.236 30.043 30.300 -0.035 0.000 0.861 464 R HN 0.138 nan 8.270 nan 0.000 0.440 465 I N -0.215 120.268 120.570 -0.145 0.000 2.226 465 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 465 I C 2.071 178.064 176.117 -0.208 0.000 1.100 465 I CA 1.064 62.220 61.300 -0.240 0.000 1.374 465 I CB -0.095 37.602 38.000 -0.505 0.000 1.057 465 I HN 0.034 nan 8.210 nan 0.000 0.413 466 V N 0.403 120.207 119.914 -0.184 0.000 2.358 466 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 466 V C 2.305 178.362 176.094 -0.061 0.000 1.047 466 V CA 1.835 64.063 62.300 -0.121 0.000 1.035 466 V CB -0.687 31.067 31.823 -0.115 0.000 0.658 466 V HN 0.422 nan 8.190 nan 0.000 0.452 467 E N 0.383 120.554 120.200 -0.048 0.000 2.118 467 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 467 E C 1.665 178.256 176.600 -0.014 0.000 0.992 467 E CA 1.227 57.613 56.400 -0.023 0.000 0.804 467 E CB -0.182 29.509 29.700 -0.015 0.000 0.741 467 E HN 0.562 nan 8.360 nan 0.000 0.458 468 N N -0.705 117.982 118.700 -0.023 0.000 2.398 468 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 468 N C 0.729 176.248 175.510 0.015 0.000 1.122 468 N CA 0.924 53.971 53.050 -0.005 0.000 0.866 468 N CB 1.371 39.851 38.487 -0.011 0.000 0.970 468 N HN 0.286 nan 8.380 nan 0.000 0.462 469 G N -0.477 108.334 108.800 0.018 0.000 2.154 469 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.186 469 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.186 469 G C 0.405 175.367 174.900 0.103 0.000 1.000 469 G CA -0.293 44.842 45.100 0.058 0.000 0.664 469 G HN 0.496 nan 8.290 nan 0.000 0.513 470 G N -0.217 108.619 108.800 0.060 0.000 2.365 470 G HA2 0.415 4.375 3.960 -0.000 0.000 0.249 470 G HA3 0.415 4.375 3.960 -0.000 0.000 0.249 470 G C -0.355 174.652 174.900 0.178 0.000 1.288 470 G CA -0.208 44.968 45.100 0.127 0.000 0.887 470 G HN 0.611 nan 8.290 nan 0.000 0.524 471 Y N 3.218 123.631 120.300 0.188 0.000 2.454 471 Y HA 0.416 4.966 4.550 -0.000 0.000 0.345 471 Y C -0.234 175.753 175.900 0.145 0.000 0.970 471 Y CA -0.994 57.178 58.100 0.119 0.000 1.204 471 Y CB 1.204 39.718 38.460 0.090 0.000 1.122 471 Y HN 0.417 nan 8.280 nan 0.000 0.514 472 L N 8.084 129.211 121.223 -0.160 0.000 2.265 472 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 472 L C -1.161 175.611 176.870 -0.163 0.000 1.033 472 L CA -0.374 54.423 54.840 -0.072 0.000 0.814 472 L CB 0.338 42.335 42.059 -0.104 0.000 1.203 472 L HN 0.516 nan 8.230 nan 0.000 0.423 473 I N 4.635 125.191 120.570 -0.025 0.000 2.321 473 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 473 I C -0.357 175.745 176.117 -0.024 0.000 0.998 473 I CA -0.550 60.735 61.300 -0.024 0.000 1.227 473 I CB 1.385 39.415 38.000 0.051 0.000 1.368 473 I HN 0.523 nan 8.210 nan 0.000 0.466 474 D N 6.422 126.790 120.400 -0.053 0.000 2.313 474 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 474 D C 0.696 176.976 176.300 -0.033 0.000 1.142 474 D CA -0.254 53.717 54.000 -0.050 0.000 0.847 474 D CB 1.817 42.562 40.800 -0.092 0.000 1.082 474 D HN 0.387 nan 8.370 nan 0.000 0.480 475 V N 2.058 121.964 119.914 -0.013 0.000 3.514 475 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 475 V C 0.980 177.069 176.094 -0.008 0.000 1.346 475 V CA -0.329 61.965 62.300 -0.010 0.000 1.156 475 V CB -0.672 31.148 31.823 -0.003 0.000 1.029 475 V HN 0.258 nan 8.190 nan 0.000 0.428 476 R N 1.242 121.733 120.500 -0.015 0.000 2.774 476 R HA 0.280 4.620 4.340 -0.000 0.000 0.269 476 R C 0.258 176.546 176.300 -0.021 0.000 1.068 476 R CA -0.360 55.732 56.100 -0.014 0.000 1.180 476 R CB 0.406 30.689 30.300 -0.029 0.000 1.077 476 R HN 0.397 nan 8.270 nan 0.000 0.513 477 E N 1.715 121.907 120.200 -0.014 0.000 2.383 477 E HA 0.012 4.361 4.350 -0.000 0.000 0.264 477 E C -1.645 174.939 176.600 -0.025 0.000 1.050 477 E CA -1.595 54.796 56.400 -0.015 0.000 0.896 477 E CB 0.551 30.248 29.700 -0.006 0.000 0.982 477 E HN 0.360 nan 8.360 nan 0.000 0.424 478 P HA -0.136 nan 4.420 nan 0.000 0.218 478 P C 0.383 177.664 177.300 -0.032 0.000 1.146 478 P CA 1.283 64.364 63.100 -0.032 0.000 0.813 478 P CB 0.280 31.966 31.700 -0.022 0.000 0.778 479 N N -0.561 118.126 118.700 -0.021 0.000 2.331 479 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 479 N C 1.408 176.908 175.510 -0.018 0.000 1.019 479 N CA 0.760 53.802 53.050 -0.014 0.000 0.881 479 N CB -0.638 37.847 38.487 -0.004 0.000 0.972 479 N HN 0.318 nan 8.380 nan 0.000 0.435 480 E N 0.009 120.193 120.200 -0.027 0.000 2.274 480 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 480 E C 0.905 177.450 176.600 -0.093 0.000 0.996 480 E CA 0.423 56.802 56.400 -0.035 0.000 0.840 480 E CB -0.015 29.669 29.700 -0.027 0.000 0.772 480 E HN 0.230 nan 8.360 nan 0.000 0.491 481 L N 1.177 122.332 121.223 -0.113 0.000 2.362 481 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 481 L C 1.887 178.678 176.870 -0.131 0.000 1.134 481 L CA 1.377 56.109 54.840 -0.179 0.000 0.807 481 L CB -0.213 41.760 42.059 -0.142 0.000 0.927 481 L HN -0.032 nan 8.230 nan 0.000 0.447 482 K N -0.697 119.677 120.400 -0.044 0.000 2.209 482 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 482 K C 1.918 178.576 176.600 0.096 0.000 1.048 482 K CA 0.995 57.302 56.287 0.034 0.000 0.940 482 K CB -0.117 32.403 32.500 0.034 0.000 0.729 482 K HN 0.472 nan 8.250 nan 0.000 0.451 483 Q N -0.085 119.738 119.800 0.039 0.000 2.291 483 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 483 Q C 0.764 176.815 176.000 0.085 0.000 0.976 483 Q CA 0.797 56.672 55.803 0.120 0.000 0.875 483 Q CB 0.121 28.934 28.738 0.125 0.000 0.927 483 Q HN 0.415 nan 8.270 nan 0.000 0.450 487 K N 3.201 123.542 120.400 -0.098 0.000 2.524 487 K HA 0.270 4.590 4.320 -0.000 0.000 0.279 487 K C 1.115 177.657 176.600 -0.098 0.000 0.993 487 K CA 1.706 57.953 56.287 -0.067 0.000 1.030 487 K CB 0.324 32.816 32.500 -0.014 0.000 0.891 487 K HN 0.980 nan 8.250 nan 0.000 0.488 488 G N 2.074 110.816 108.800 -0.097 0.000 2.159 488 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 488 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 488 G C -0.074 174.719 174.900 -0.178 0.000 0.977 488 G CA 0.307 45.334 45.100 -0.122 0.000 0.652 488 G HN 0.614 nan 8.290 nan 0.000 0.531 489 S N -0.283 115.317 115.700 -0.167 0.000 2.562 489 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 489 S C 0.214 174.701 174.600 -0.188 0.000 1.333 489 S CA 0.251 58.341 58.200 -0.183 0.000 1.052 489 S CB 1.052 64.154 63.200 -0.164 0.000 0.884 489 S HN 0.397 nan 8.310 nan 0.000 0.506 490 I N 3.008 123.452 120.570 -0.211 0.000 2.436 490 I HA 0.259 4.428 4.170 -0.000 0.000 0.289 490 I C 0.308 176.370 176.117 -0.091 0.000 1.010 490 I CA -0.103 61.103 61.300 -0.157 0.000 1.098 490 I CB 1.537 39.414 38.000 -0.206 0.000 1.266 490 I HN 0.565 nan 8.210 nan 0.000 0.434 491 N N 7.528 126.190 118.700 -0.065 0.000 2.406 491 N HA 0.440 5.179 4.740 -0.000 0.000 0.251 491 N C -1.159 174.336 175.510 -0.024 0.000 1.069 491 N CA -0.200 52.820 53.050 -0.050 0.000 0.947 491 N CB 0.633 39.087 38.487 -0.055 0.000 1.111 491 N HN 0.485 nan 8.380 nan 0.000 0.497 492 I N 5.020 125.579 120.570 -0.018 0.000 2.493 492 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 492 I C -2.365 173.742 176.117 -0.016 0.000 1.045 492 I CA -2.162 59.132 61.300 -0.011 0.000 1.106 492 I CB 1.950 39.949 38.000 -0.002 0.000 1.216 492 I HN 0.309 nan 8.210 nan 0.000 0.459 493 P HA -0.015 nan 4.420 nan 0.000 0.262 493 P C 1.138 178.429 177.300 -0.015 0.000 1.182 493 P CA 0.098 63.189 63.100 -0.015 0.000 0.761 493 P CB 0.902 32.594 31.700 -0.012 0.000 0.795 494 L N 2.997 124.212 121.223 -0.013 0.000 2.034 494 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 494 L C 1.166 178.024 176.870 -0.019 0.000 1.077 494 L CA 2.065 56.895 54.840 -0.018 0.000 0.769 494 L CB -0.336 41.716 42.059 -0.011 0.000 0.890 494 L HN 0.420 nan 8.230 nan 0.000 0.435 495 D N -0.577 119.815 120.400 -0.013 0.000 2.312 495 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 495 D C 1.769 178.062 176.300 -0.013 0.000 0.964 495 D CA 0.872 54.864 54.000 -0.013 0.000 0.877 495 D CB 0.141 40.936 40.800 -0.008 0.000 0.924 495 D HN 0.586 nan 8.370 nan 0.000 0.515 496 E N -0.059 120.133 120.200 -0.013 0.000 2.415 496 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 496 E C 1.836 178.427 176.600 -0.016 0.000 1.007 496 E CA -0.272 56.121 56.400 -0.012 0.000 0.890 496 E CB 0.298 29.992 29.700 -0.010 0.000 0.891 496 E HN 0.043 nan 8.360 nan 0.000 0.496 497 L N 1.786 122.995 121.223 -0.023 0.000 2.012 497 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 497 L C 2.292 179.141 176.870 -0.034 0.000 1.073 497 L CA 1.858 56.678 54.840 -0.034 0.000 0.748 497 L CB -0.298 41.733 42.059 -0.046 0.000 0.891 497 L HN -0.064 nan 8.230 nan 0.000 0.431 498 R N -0.775 119.709 120.500 -0.027 0.000 2.152 498 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 498 R C 1.407 177.702 176.300 -0.008 0.000 1.117 498 R CA 1.564 57.653 56.100 -0.017 0.000 0.981 498 R CB -0.175 30.116 30.300 -0.015 0.000 0.870 498 R HN 0.493 nan 8.270 nan 0.000 0.451 499 D N -0.476 119.918 120.400 -0.009 0.000 2.333 499 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 499 D C 0.649 176.948 176.300 -0.002 0.000 0.984 499 D CA 0.766 54.764 54.000 -0.004 0.000 0.873 499 D CB 0.265 41.063 40.800 -0.004 0.000 0.935 499 D HN 0.191 nan 8.370 nan 0.000 0.521 500 R N 0.194 120.690 120.500 -0.008 0.000 2.652 500 R HA 0.313 4.653 4.340 -0.000 0.000 0.372 500 R C 1.588 177.881 176.300 -0.011 0.000 1.104 500 R CA -0.129 55.967 56.100 -0.006 0.000 1.072 500 R CB 0.396 30.692 30.300 -0.007 0.000 1.367 500 R HN 0.042 nan 8.270 nan 0.000 0.577 501 L N 0.528 121.747 121.223 -0.006 0.000 2.187 501 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 501 L C 2.109 178.995 176.870 0.027 0.000 1.100 501 L CA 1.475 56.313 54.840 -0.003 0.000 0.765 501 L CB -0.193 41.896 42.059 0.050 0.000 0.904 501 L HN 0.347 nan 8.230 nan 0.000 0.437 502 E N 0.116 120.333 120.200 0.028 0.000 2.265 502 E HA -0.223 4.126 4.350 -0.000 0.000 0.196 502 E C 1.788 178.395 176.600 0.013 0.000 0.996 502 E CA 0.800 57.217 56.400 0.029 0.000 0.832 502 E CB 0.152 29.864 29.700 0.019 0.000 0.756 502 E HN 0.514 nan 8.360 nan 0.000 0.491 503 E N -0.348 119.853 120.200 0.001 0.000 2.358 503 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 503 E C -0.209 176.371 176.600 -0.035 0.000 1.010 503 E CA 0.005 56.404 56.400 -0.002 0.000 0.856 503 E CB 0.635 30.344 29.700 0.015 0.000 0.795 503 E HN -0.002 nan 8.360 nan 0.000 0.504 504 V N 4.237 124.114 119.914 -0.062 0.000 2.432 504 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 504 V C -2.031 174.009 176.094 -0.089 0.000 1.046 504 V CA -1.676 60.537 62.300 -0.145 0.000 0.945 504 V CB 0.500 32.129 31.823 -0.324 0.000 0.992 504 V HN 0.041 nan 8.190 nan 0.000 0.471 505 P HA 0.128 nan 4.420 nan 0.000 0.271 505 P C 0.322 177.638 177.300 0.027 0.000 1.216 505 P CA 0.028 63.026 63.100 -0.170 0.000 0.771 505 P CB 1.300 32.755 31.700 -0.408 0.000 0.864 506 V N 0.732 120.681 119.914 0.058 0.000 3.596 506 V HA 0.025 4.145 4.120 -0.000 0.000 0.289 506 V C 1.031 177.121 176.094 -0.007 0.000 1.336 506 V CA 0.610 62.938 62.300 0.048 0.000 1.137 506 V CB -0.949 30.829 31.823 -0.075 0.000 0.966 506 V HN 0.534 nan 8.190 nan 0.000 0.428 507 D N -0.815 119.576 120.400 -0.015 0.000 2.431 507 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 507 D C 0.399 176.701 176.300 0.002 0.000 1.130 507 D CA -0.072 53.920 54.000 -0.013 0.000 0.834 507 D CB 0.522 41.311 40.800 -0.018 0.000 0.985 507 D HN 0.361 nan 8.370 nan 0.000 0.504 508 K N 0.176 120.579 120.400 0.005 0.000 2.385 508 K HA 0.333 4.653 4.320 -0.000 0.000 0.248 508 K C -1.364 175.282 176.600 0.076 0.000 0.955 508 K CA -0.866 55.450 56.287 0.047 0.000 0.816 508 K CB 1.832 34.355 32.500 0.038 0.000 1.250 508 K HN -0.231 nan 8.250 nan 0.000 0.434 509 D N 1.961 122.434 120.400 0.122 0.000 2.343 509 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 509 D C -0.200 176.155 176.300 0.093 0.000 1.187 509 D CA -0.008 54.043 54.000 0.084 0.000 0.875 509 D CB 0.486 41.375 40.800 0.150 0.000 1.136 509 D HN 0.169 nan 8.370 nan 0.000 0.469 510 I N 3.161 123.689 120.570 -0.070 0.000 2.365 510 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 510 I C -0.275 175.670 176.117 -0.288 0.000 1.004 510 I CA -0.529 60.759 61.300 -0.020 0.000 1.311 510 I CB 0.031 38.019 38.000 -0.019 0.000 1.401 510 I HN 0.273 nan 8.210 nan 0.000 0.491 511 Y N 5.429 125.778 120.300 0.082 0.000 2.425 511 Y HA 0.555 5.105 4.550 -0.000 0.000 0.344 511 Y C 0.099 176.017 175.900 0.029 0.000 0.969 511 Y CA -0.789 57.340 58.100 0.047 0.000 1.052 511 Y CB 2.103 40.581 38.460 0.029 0.000 1.215 511 Y HN 0.244 nan 8.280 nan 0.000 0.451 512 I N 2.255 122.913 120.570 0.147 0.000 2.509 512 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 512 I C -0.212 175.964 176.117 0.097 0.000 1.020 512 I CA -0.472 60.882 61.300 0.089 0.000 1.088 512 I CB 1.973 40.004 38.000 0.052 0.000 1.267 512 I HN 0.563 nan 8.210 nan 0.000 0.430 513 T N 4.695 119.288 114.554 0.065 0.000 2.900 513 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 513 T C -0.182 174.555 174.700 0.062 0.000 1.044 513 T CA -0.344 61.800 62.100 0.073 0.000 0.995 513 T CB 1.286 70.190 68.868 0.059 0.000 1.072 513 T HN 0.918 nan 8.240 nan 0.000 0.473 514 C N 3.412 122.765 119.300 0.088 0.000 4.146 514 C HA 0.690 5.150 4.460 -0.000 0.000 0.278 514 C C 1.616 176.683 174.990 0.128 0.000 3.879 514 C CA -0.081 58.985 59.018 0.080 0.000 1.763 514 C CB 0.444 28.226 27.740 0.069 0.000 4.540 514 C HN 0.813 nan 8.230 nan 0.000 0.520 515 Q N -0.183 119.692 119.800 0.125 0.000 2.134 515 Q HA 0.363 4.703 4.340 -0.000 0.000 0.195 515 Q C 1.455 177.550 176.000 0.159 0.000 0.958 515 Q CA 1.899 57.804 55.803 0.169 0.000 0.840 515 Q CB -0.159 28.661 28.738 0.135 0.000 0.918 515 Q HN 0.794 nan 8.270 nan 0.000 0.467 516 L N -1.415 119.884 121.223 0.127 0.000 2.781 516 L HA 0.493 4.833 4.340 -0.000 0.000 0.245 516 L C 0.589 177.533 176.870 0.124 0.000 1.118 516 L CA 0.035 54.945 54.840 0.117 0.000 0.918 516 L CB 0.911 43.028 42.059 0.096 0.000 1.246 516 L HN 0.327 nan 8.230 nan 0.000 0.526 520 G N 0.711 109.569 108.800 0.097 0.000 2.402 520 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 520 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 520 G C 1.099 176.066 174.900 0.113 0.000 1.162 520 G CA 1.167 46.324 45.100 0.094 0.000 0.777 520 G HN 0.286 nan 8.290 nan 0.000 0.539 521 Y N 1.546 121.875 120.300 0.049 0.000 2.128 521 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 521 Y C 2.700 178.617 175.900 0.028 0.000 1.154 521 Y CA 1.656 59.784 58.100 0.048 0.000 1.149 521 Y CB -0.536 37.956 38.460 0.053 0.000 0.976 521 Y HN 0.032 nan 8.280 nan 0.000 0.505 522 V N 0.944 120.672 119.914 -0.308 0.000 2.287 522 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 522 V C 2.783 178.732 176.094 -0.242 0.000 1.053 522 V CA 1.957 64.032 62.300 -0.374 0.000 1.027 522 V CB -1.734 29.998 31.823 -0.152 0.000 0.646 522 V HN 0.600 nan 8.190 nan 0.000 0.447 523 A N -0.007 122.736 122.820 -0.127 0.000 1.902 523 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 523 A C 2.449 179.976 177.584 -0.095 0.000 1.181 523 A CA 2.204 54.187 52.037 -0.090 0.000 0.623 523 A CB -0.845 18.126 19.000 -0.048 0.000 0.818 523 A HN 0.583 nan 8.150 nan 0.000 0.443 524 A N -0.205 122.566 122.820 -0.082 0.000 1.883 524 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 524 A C 1.692 179.238 177.584 -0.064 0.000 1.186 524 A CA 0.950 52.961 52.037 -0.043 0.000 0.624 524 A CB -0.432 18.591 19.000 0.039 0.000 0.822 524 A HN 0.434 nan 8.150 nan 0.000 0.444 530 K N 0.840 121.302 120.400 0.104 0.000 2.444 530 K HA 0.224 4.543 4.320 -0.000 0.000 0.193 530 K C 1.051 177.640 176.600 -0.019 0.000 1.024 530 K CA 0.782 57.133 56.287 0.106 0.000 1.077 530 K CB 0.802 33.464 32.500 0.269 0.000 0.833 530 K HN 0.290 nan 8.250 nan 0.000 0.517 531 G N 1.260 110.055 108.800 -0.008 0.000 2.130 531 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 531 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 531 G C -0.452 174.346 174.900 -0.170 0.000 0.999 531 G CA -0.284 44.754 45.100 -0.103 0.000 0.686 531 G HN 0.243 nan 8.290 nan 0.000 0.515 532 Y N 0.201 120.486 120.300 -0.026 0.000 2.310 532 Y HA 0.527 5.076 4.550 -0.000 0.000 0.326 532 Y C 0.937 176.812 175.900 -0.042 0.000 1.151 532 Y CA -0.518 57.560 58.100 -0.036 0.000 1.195 532 Y CB 1.092 39.529 38.460 -0.038 0.000 1.210 532 Y HN 0.040 nan 8.280 nan 0.000 0.483 533 K N 2.978 123.436 120.400 0.096 0.000 2.312 533 K HA 0.492 4.812 4.320 -0.000 0.000 0.287 533 K C -1.456 175.128 176.600 -0.027 0.000 1.062 533 K CA -0.221 56.078 56.287 0.020 0.000 0.934 533 K CB 0.598 33.093 32.500 -0.009 0.000 1.027 533 K HN 0.573 nan 8.250 nan 0.000 0.478 534 V N 4.441 124.318 119.914 -0.062 0.000 3.012 534 V HA 0.493 4.612 4.120 -0.000 0.000 0.307 534 V C -1.734 174.271 176.094 -0.149 0.000 1.166 534 V CA -0.766 61.456 62.300 -0.131 0.000 0.974 534 V CB 2.224 34.017 31.823 -0.050 0.000 1.040 534 V HN 0.812 nan 8.190 nan 0.000 0.428 535 K N 3.532 123.785 120.400 -0.245 0.000 2.426 535 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 535 K C -1.270 175.349 176.600 0.032 0.000 0.941 535 K CA -0.883 55.348 56.287 -0.092 0.000 0.808 535 K CB 2.229 34.672 32.500 -0.095 0.000 1.265 535 K HN 0.655 nan 8.250 nan 0.000 0.432 536 N N 0.739 119.508 118.700 0.114 0.000 2.443 536 N HA 0.209 4.949 4.740 -0.000 0.000 0.295 536 N C -1.121 174.494 175.510 0.175 0.000 1.076 536 N CA -0.541 52.599 53.050 0.150 0.000 0.919 536 N CB 1.390 39.986 38.487 0.182 0.000 1.176 536 N HN 0.239 nan 8.380 nan 0.000 0.487 537 V N 2.776 122.791 119.914 0.169 0.000 2.405 537 V HA 0.066 4.185 4.120 -0.000 0.000 0.264 537 V C 0.153 176.348 176.094 0.168 0.000 1.048 537 V CA -0.669 61.727 62.300 0.160 0.000 0.966 537 V CB 0.288 32.190 31.823 0.131 0.000 1.015 537 V HN 0.706 nan 8.190 nan 0.000 0.477 538 D N 4.526 125.036 120.400 0.182 0.000 2.450 538 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 538 D C 1.250 177.671 176.300 0.203 0.000 1.162 538 D CA 1.495 55.624 54.000 0.216 0.000 0.879 538 D CB 0.818 41.779 40.800 0.269 0.000 1.163 538 D HN 0.847 nan 8.370 nan 0.000 0.472 539 G N 2.341 111.253 108.800 0.187 0.000 2.199 539 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.254 539 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.254 539 G C 1.024 176.002 174.900 0.129 0.000 0.982 539 G CA 0.415 45.598 45.100 0.138 0.000 0.632 539 G HN 1.554 nan 8.290 nan 0.000 0.529 540 G N -0.599 108.290 108.800 0.149 0.000 2.591 540 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.278 540 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.278 540 G C 0.723 175.731 174.900 0.179 0.000 1.293 540 G CA 0.822 46.018 45.100 0.161 0.000 0.930 540 G HN 1.486 nan 8.290 nan 0.000 0.562 541 F N 1.575 121.564 119.950 0.065 0.000 2.186 541 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 541 F C 2.630 178.494 175.800 0.105 0.000 1.090 541 F CA 2.391 60.432 58.000 0.069 0.000 1.307 541 F CB -0.272 38.731 39.000 0.006 0.000 1.019 541 F HN 0.548 nan 8.300 nan 0.000 0.489 542 K N 0.786 121.206 120.400 0.033 0.000 2.020 542 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 542 K C 1.969 178.485 176.600 -0.140 0.000 1.050 542 K CA 2.095 58.355 56.287 -0.045 0.000 0.929 542 K CB -1.069 31.492 32.500 0.101 0.000 0.714 542 K HN 0.358 nan 8.250 nan 0.000 0.443 543 L N 0.103 121.300 121.223 -0.042 0.000 1.976 543 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 543 L C 2.171 178.895 176.870 -0.244 0.000 1.071 543 L CA 2.052 56.839 54.840 -0.088 0.000 0.746 543 L CB -1.207 40.810 42.059 -0.070 0.000 0.890 543 L HN 0.427 nan 8.230 nan 0.000 0.432 544 Y N 0.300 120.442 120.300 -0.265 0.000 2.102 544 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 544 Y C 2.224 177.882 175.900 -0.403 0.000 1.178 544 Y CA 2.336 60.293 58.100 -0.238 0.000 1.146 544 Y CB -0.782 37.602 38.460 -0.127 0.000 0.968 544 Y HN 0.268 nan 8.280 nan 0.000 0.504 545 G N -2.000 106.462 108.800 -0.564 0.000 2.484 545 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 545 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 545 G C 1.548 176.181 174.900 -0.445 0.000 1.130 545 G CA 1.204 45.943 45.100 -0.602 0.000 0.784 545 G HN 0.440 nan 8.290 nan 0.000 0.543 546 T N 0.004 114.253 114.554 -0.508 0.000 2.812 546 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 546 T C 2.305 176.673 174.700 -0.553 0.000 1.042 546 T CA 1.135 62.890 62.100 -0.576 0.000 1.140 546 T CB -0.102 68.193 68.868 -0.955 0.000 0.870 546 T HN 0.072 nan 8.240 nan 0.000 0.445 547 V N 0.253 119.801 119.914 -0.609 0.000 2.878 547 V HA 0.331 4.451 4.120 -0.000 0.000 0.250 547 V C 0.621 176.470 176.094 -0.408 0.000 1.075 547 V CA 0.953 62.880 62.300 -0.621 0.000 1.096 547 V CB -0.030 31.202 31.823 -0.984 0.000 0.724 547 V HN 0.391 nan 8.190 nan 0.000 0.467 548 L N 2.043 122.994 121.223 -0.453 0.000 2.732 548 L HA 0.349 4.688 4.340 -0.000 0.000 0.246 548 L C -1.590 175.131 176.870 -0.249 0.000 1.407 548 L CA -0.907 53.732 54.840 -0.335 0.000 0.861 548 L CB 1.270 43.040 42.059 -0.480 0.000 1.161 548 L HN 0.172 nan 8.230 nan 0.000 0.510 549 P HA -0.197 nan 4.420 nan 0.000 0.220 549 P C 1.125 178.445 177.300 0.034 0.000 1.148 549 P CA 1.188 64.251 63.100 -0.062 0.000 0.803 549 P CB 0.253 31.921 31.700 -0.052 0.000 0.782 550 E N 0.981 121.198 120.200 0.027 0.000 2.347 550 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 550 E C 1.563 178.216 176.600 0.090 0.000 1.008 550 E CA 0.723 57.163 56.400 0.067 0.000 0.852 550 E CB -0.508 29.224 29.700 0.053 0.000 0.783 550 E HN 0.296 nan 8.360 nan 0.000 0.505 551 R N 0.495 121.047 120.500 0.087 0.000 2.334 551 R HA 0.336 4.676 4.340 -0.000 0.000 0.216 551 R C 0.649 177.072 176.300 0.205 0.000 0.905 551 R CA -0.189 55.999 56.100 0.148 0.000 1.064 551 R CB 0.246 30.656 30.300 0.183 0.000 1.046 551 R HN 0.157 nan 8.270 nan 0.000 0.508 552 I N 1.844 122.518 120.570 0.175 0.000 2.618 552 I HA -0.020 4.149 4.170 -0.000 0.000 0.284 552 I C 0.156 176.237 176.117 -0.061 0.000 1.146 552 I CA 0.065 61.424 61.300 0.098 0.000 1.425 552 I CB 0.936 38.928 38.000 -0.012 0.000 1.383 552 I HN -0.247 nan 8.210 nan 0.000 0.562 553 V N 7.380 127.214 119.914 -0.134 0.000 2.435 553 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 553 V C -0.369 175.565 176.094 -0.266 0.000 1.030 553 V CA -0.447 61.788 62.300 -0.108 0.000 0.881 553 V CB 1.315 33.108 31.823 -0.050 0.000 0.983 553 V HN 0.429 nan 8.190 nan 0.000 0.445 554 Y N 0.000 120.307 120.300 0.011 0.000 2.660 554 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 554 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 554 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 554 Y HN 0.000 nan 8.280 nan 0.000 0.758