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 2fym_1_F DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ A 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.245 63.200 0.074 0.000 0.593 2 K N 1.783 122.204 120.400 0.035 0.000 2.350 2 K HA 0.618 4.938 4.320 -0.000 0.000 0.279 2 K C -0.022 176.603 176.600 0.041 0.000 1.027 2 K CA -0.013 56.292 56.287 0.030 0.000 0.969 2 K CB -0.347 32.169 32.500 0.027 0.000 0.954 2 K HN 0.576 nan 8.250 nan 0.000 0.474 3 I N 2.711 123.300 120.570 0.032 0.000 2.556 3 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 3 I C 1.627 177.766 176.117 0.037 0.000 1.114 3 I CA -0.015 61.309 61.300 0.040 0.000 1.418 3 I CB 1.284 39.300 38.000 0.027 0.000 1.394 3 I HN 0.638 nan 8.210 nan 0.000 0.552 4 V N 2.357 122.302 119.914 0.052 0.000 3.455 4 V HA 0.329 4.449 4.120 -0.000 0.000 0.250 4 V C 0.438 176.538 176.094 0.011 0.000 1.230 4 V CA 0.340 62.658 62.300 0.031 0.000 1.105 4 V CB 0.024 31.866 31.823 0.031 0.000 0.850 4 V HN 0.790 nan 8.190 nan 0.000 0.461 5 K N 0.304 120.722 120.400 0.029 0.000 2.557 5 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 5 K C -2.150 174.471 176.600 0.036 0.000 0.933 5 K CA -0.661 55.613 56.287 -0.023 0.000 0.820 5 K CB 2.645 35.058 32.500 -0.144 0.000 1.330 5 K HN 0.309 nan 8.250 nan 0.000 0.432 6 I N 5.384 125.957 120.570 0.005 0.000 2.466 6 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 6 I C -0.689 175.428 176.117 -0.001 0.000 1.026 6 I CA -0.955 60.363 61.300 0.030 0.000 1.078 6 I CB 1.905 39.905 38.000 0.001 0.000 1.249 6 I HN 0.473 nan 8.210 nan 0.000 0.429 7 I N 4.788 125.375 120.570 0.029 0.000 2.436 7 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 7 I C 0.372 176.492 176.117 0.005 0.000 1.010 7 I CA -0.336 60.967 61.300 0.005 0.000 1.098 7 I CB 2.040 40.052 38.000 0.019 0.000 1.266 7 I HN 0.606 nan 8.210 nan 0.000 0.434 8 G N 5.133 113.924 108.800 -0.015 0.000 2.420 8 G HA2 0.853 4.813 3.960 -0.000 0.000 0.331 8 G HA3 0.853 4.813 3.960 -0.000 0.000 0.331 8 G C -1.043 173.850 174.900 -0.012 0.000 1.168 8 G CA -0.634 44.455 45.100 -0.018 0.000 0.936 8 G HN 0.734 nan 8.290 nan 0.000 0.479 9 R N 0.111 120.604 120.500 -0.011 0.000 2.710 9 R HA 0.534 4.874 4.340 -0.000 0.000 0.270 9 R C -1.286 175.004 176.300 -0.016 0.000 1.021 9 R CA -0.930 55.166 56.100 -0.007 0.000 0.889 9 R CB 1.915 32.216 30.300 0.002 0.000 1.243 9 R HN 0.455 nan 8.270 nan 0.000 0.464 10 E N 3.404 123.596 120.200 -0.013 0.000 2.089 10 E HA 0.257 4.607 4.350 -0.000 0.000 0.284 10 E C -0.245 176.335 176.600 -0.033 0.000 1.023 10 E CA -0.639 55.739 56.400 -0.036 0.000 0.819 10 E CB 0.609 30.293 29.700 -0.027 0.000 1.076 10 E HN 0.496 nan 8.360 nan 0.000 0.396 11 I N 0.828 121.367 120.570 -0.052 0.000 3.573 11 I HA 0.529 4.699 4.170 -0.000 0.000 0.285 11 I C -0.558 175.510 176.117 -0.082 0.000 1.203 11 I CA -1.191 60.085 61.300 -0.039 0.000 1.033 11 I CB 1.175 39.163 38.000 -0.020 0.000 1.348 11 I HN 0.226 nan 8.210 nan 0.000 0.525 12 I N 2.296 122.837 120.570 -0.048 0.000 2.441 12 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 12 I C -0.583 175.510 176.117 -0.040 0.000 0.994 12 I CA -0.319 60.946 61.300 -0.059 0.000 1.144 12 I CB 0.997 38.999 38.000 0.004 0.000 1.314 12 I HN 0.731 nan 8.210 nan 0.000 0.445 13 D N 3.291 123.659 120.400 -0.054 0.000 2.451 13 D HA 0.110 4.750 4.640 -0.000 0.000 0.259 13 D C 0.992 177.280 176.300 -0.020 0.000 1.201 13 D CA -0.393 53.586 54.000 -0.035 0.000 1.028 13 D CB 0.602 41.376 40.800 -0.043 0.000 1.095 13 D HN 0.444 nan 8.370 nan 0.000 0.539 14 S N -0.993 114.695 115.700 -0.020 0.000 2.515 14 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 14 S C 1.318 175.909 174.600 -0.015 0.000 0.987 14 S CA 0.206 58.397 58.200 -0.015 0.000 0.936 14 S CB -0.362 62.826 63.200 -0.021 0.000 0.766 14 S HN 0.506 nan 8.310 nan 0.000 0.528 15 R N 0.369 120.856 120.500 -0.021 0.000 2.362 15 R HA 0.303 4.643 4.340 -0.000 0.000 0.227 15 R C 1.323 177.626 176.300 0.004 0.000 0.905 15 R CA 0.404 56.495 56.100 -0.016 0.000 1.067 15 R CB 0.216 30.497 30.300 -0.032 0.000 1.078 15 R HN 0.552 nan 8.270 nan 0.000 0.516 16 G N 1.305 110.110 108.800 0.010 0.000 2.157 16 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 16 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 16 G C -0.327 174.598 174.900 0.040 0.000 0.982 16 G CA -0.403 44.722 45.100 0.042 0.000 0.650 16 G HN 0.246 nan 8.290 nan 0.000 0.527 17 N N 1.164 119.848 118.700 -0.027 0.000 2.456 17 N HA 0.516 5.256 4.740 -0.000 0.000 0.296 17 N C -2.800 172.570 175.510 -0.234 0.000 1.102 17 N CA -1.444 51.544 53.050 -0.104 0.000 0.924 17 N CB 1.634 40.081 38.487 -0.066 0.000 1.186 17 N HN 0.001 nan 8.380 nan 0.000 0.492 18 P HA 0.077 nan 4.420 nan 0.000 0.267 18 P C -0.105 177.053 177.300 -0.237 0.000 1.200 18 P CA 0.341 63.150 63.100 -0.486 0.000 0.772 18 P CB 0.688 31.956 31.700 -0.720 0.000 0.855 19 T N 0.831 115.284 114.554 -0.169 0.000 2.754 19 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 19 T C -1.376 173.279 174.700 -0.076 0.000 1.205 19 T CA -0.582 61.459 62.100 -0.099 0.000 1.009 19 T CB 0.766 69.595 68.868 -0.064 0.000 1.368 19 T HN -0.050 nan 8.240 nan 0.000 0.509 20 V N 2.478 122.362 119.914 -0.051 0.000 2.407 20 V HA 0.544 4.664 4.120 -0.000 0.000 0.278 20 V C 0.124 176.196 176.094 -0.035 0.000 1.037 20 V CA -0.501 61.774 62.300 -0.041 0.000 0.900 20 V CB 1.204 33.007 31.823 -0.034 0.000 0.983 20 V HN 0.839 nan 8.190 nan 0.000 0.459 21 E N 3.335 123.517 120.200 -0.029 0.000 2.183 21 E HA 0.755 5.105 4.350 -0.000 0.000 0.271 21 E C -0.737 175.852 176.600 -0.018 0.000 0.919 21 E CA -0.628 55.758 56.400 -0.022 0.000 0.781 21 E CB 1.832 31.524 29.700 -0.012 0.000 1.140 21 E HN 0.844 nan 8.360 nan 0.000 0.402 22 A N 4.071 126.879 122.820 -0.020 0.000 2.401 22 A HA 0.525 4.845 4.320 -0.000 0.000 0.310 22 A C -1.066 176.519 177.584 0.001 0.000 1.075 22 A CA -0.719 51.311 52.037 -0.012 0.000 0.746 22 A CB 1.367 20.351 19.000 -0.027 0.000 1.277 22 A HN 0.723 nan 8.150 nan 0.000 0.425 23 E N 0.594 120.816 120.200 0.036 0.000 2.199 23 E HA 0.535 4.885 4.350 -0.000 0.000 0.269 23 E C -1.394 175.263 176.600 0.094 0.000 0.899 23 E CA -0.788 55.642 56.400 0.050 0.000 0.772 23 E CB 2.457 32.249 29.700 0.154 0.000 1.155 23 E HN 0.322 nan 8.360 nan 0.000 0.408 24 V N 3.791 123.715 119.914 0.016 0.000 2.384 24 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 24 V C -0.452 175.639 176.094 -0.005 0.000 1.020 24 V CA -0.665 61.666 62.300 0.053 0.000 0.850 24 V CB 1.085 32.913 31.823 0.009 0.000 0.987 24 V HN 0.659 nan 8.190 nan 0.000 0.436 25 H N 5.051 124.126 119.070 0.009 0.000 2.457 25 H HA 0.553 5.109 4.556 -0.000 0.000 0.335 25 H C -1.138 174.210 175.328 0.034 0.000 1.115 25 H CA -0.770 55.291 56.048 0.021 0.000 1.219 25 H CB 2.408 32.171 29.762 0.003 0.000 1.471 25 H HN 0.280 nan 8.280 nan 0.000 0.491 26 L N 1.959 123.275 121.223 0.155 0.000 2.322 26 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 26 L C 0.286 177.238 176.870 0.136 0.000 1.012 26 L CA -0.975 53.954 54.840 0.148 0.000 0.815 26 L CB 1.411 43.587 42.059 0.195 0.000 1.295 26 L HN 0.680 nan 8.230 nan 0.000 0.438 27 E N 0.089 120.356 120.200 0.112 0.000 2.452 27 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 27 E C 0.794 177.453 176.600 0.099 0.000 0.987 27 E CA 0.459 56.905 56.400 0.077 0.000 0.926 27 E CB 0.014 29.752 29.700 0.062 0.000 0.934 27 E HN 0.783 nan 8.360 nan 0.000 0.452 28 G N 1.944 110.724 108.800 -0.032 0.000 2.176 28 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.232 28 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.232 28 G C 0.931 175.484 174.900 -0.579 0.000 0.986 28 G CA -0.069 44.903 45.100 -0.213 0.000 0.643 28 G HN 1.643 nan 8.290 nan 0.000 0.522 29 G N -1.265 107.332 108.800 -0.339 0.000 2.157 29 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.248 29 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.248 29 G C 0.306 175.018 174.900 -0.313 0.000 0.979 29 G CA 0.343 45.268 45.100 -0.292 0.000 0.650 29 G HN 1.271 nan 8.290 nan 0.000 0.529 30 F N 0.367 120.297 119.950 -0.033 0.000 2.484 30 F HA 0.544 5.071 4.527 -0.000 0.000 0.360 30 F C 0.786 176.509 175.800 -0.127 0.000 1.101 30 F CA -0.472 57.485 58.000 -0.072 0.000 1.251 30 F CB 1.392 40.349 39.000 -0.071 0.000 1.132 30 F HN -0.004 nan 8.300 nan 0.000 0.570 31 V N 2.040 121.952 119.914 -0.004 0.000 2.638 31 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 31 V C 0.081 176.096 176.094 -0.131 0.000 1.052 31 V CA -0.888 61.277 62.300 -0.225 0.000 0.885 31 V CB 1.801 33.400 31.823 -0.374 0.000 0.999 31 V HN 0.936 nan 8.190 nan 0.000 0.424 32 G N 3.340 112.056 108.800 -0.141 0.000 2.495 32 G HA2 0.759 4.719 3.960 -0.000 0.000 0.318 32 G HA3 0.759 4.719 3.960 -0.000 0.000 0.318 32 G C -1.173 173.677 174.900 -0.083 0.000 1.257 32 G CA -0.621 44.429 45.100 -0.084 0.000 0.962 32 G HN 0.631 nan 8.290 nan 0.000 0.483 33 M N 1.732 121.300 119.600 -0.053 0.000 2.393 33 M HA 0.733 5.213 4.480 -0.000 0.000 0.299 33 M C -0.941 175.344 176.300 -0.025 0.000 1.103 33 M CA -0.565 54.713 55.300 -0.036 0.000 0.910 33 M CB 2.237 34.821 32.600 -0.027 0.000 1.659 33 M HN 0.819 nan 8.290 nan 0.000 0.445 34 A N 2.710 125.513 122.820 -0.028 0.000 2.606 34 A HA 0.985 5.305 4.320 -0.000 0.000 0.293 34 A C -1.922 175.641 177.584 -0.035 0.000 1.082 34 A CA -0.485 51.532 52.037 -0.032 0.000 0.685 34 A CB 1.595 20.557 19.000 -0.063 0.000 1.284 34 A HN 1.060 nan 8.150 nan 0.000 0.408 35 A N 0.072 122.875 122.820 -0.027 0.000 2.401 35 A HA 0.882 5.202 4.320 -0.000 0.000 0.310 35 A C 0.092 177.659 177.584 -0.029 0.000 1.075 35 A CA -0.031 51.991 52.037 -0.025 0.000 0.746 35 A CB 1.258 20.254 19.000 -0.007 0.000 1.277 35 A HN 2.448 nan 8.150 nan 0.000 0.425 36 A N 2.966 125.767 122.820 -0.032 0.000 2.363 36 A HA 0.691 5.011 4.320 -0.000 0.000 0.270 36 A C -2.260 175.343 177.584 0.030 0.000 1.121 36 A CA -1.382 50.647 52.037 -0.013 0.000 0.800 36 A CB -0.279 18.707 19.000 -0.023 0.000 1.052 36 A HN 0.600 nan 8.150 nan 0.000 0.493 37 P HA 0.202 nan 4.420 nan 0.000 0.274 37 P C -0.069 177.253 177.300 0.037 0.000 1.256 37 P CA -0.261 62.880 63.100 0.068 0.000 0.795 37 P CB 0.761 32.531 31.700 0.115 0.000 1.038 38 S N -0.829 114.876 115.700 0.008 0.000 2.603 38 S HA 0.611 5.081 4.470 -0.000 0.000 0.268 38 S C 0.691 175.299 174.600 0.012 0.000 1.317 38 S CA 0.292 58.490 58.200 -0.003 0.000 1.012 38 S CB 0.538 63.724 63.200 -0.024 0.000 0.926 38 S HN 0.796 nan 8.310 nan 0.000 0.539 39 G N -0.217 108.591 108.800 0.014 0.000 3.003 39 G HA2 0.676 4.636 3.960 -0.000 0.000 0.243 39 G HA3 0.676 4.636 3.960 -0.000 0.000 0.243 39 G C -1.583 173.329 174.900 0.021 0.000 1.176 39 G CA -0.177 44.938 45.100 0.026 0.000 0.812 39 G HN 0.906 nan 8.290 nan 0.000 0.584 40 A N -0.420 122.416 122.820 0.026 0.000 2.317 40 A HA 0.633 4.953 4.320 -0.000 0.000 0.327 40 A C 0.917 178.514 177.584 0.021 0.000 1.178 40 A CA 0.469 52.520 52.037 0.023 0.000 0.817 40 A CB 1.497 20.513 19.000 0.027 0.000 1.189 40 A HN 1.594 nan 8.150 nan 0.000 0.489 41 S N 0.480 116.191 115.700 0.018 0.000 2.524 41 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 41 S C 0.661 175.270 174.600 0.016 0.000 0.986 41 S CA 0.737 58.947 58.200 0.017 0.000 0.911 41 S CB -0.362 62.847 63.200 0.015 0.000 0.805 41 S HN 1.352 nan 8.310 nan 0.000 0.501 42 T N -2.189 112.375 114.554 0.016 0.000 2.901 42 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 42 T C 0.028 174.738 174.700 0.016 0.000 1.084 42 T CA -0.301 61.807 62.100 0.014 0.000 1.008 42 T CB 1.419 70.295 68.868 0.014 0.000 1.170 42 T HN 1.345 nan 8.240 nan 0.000 0.509 43 G N 0.160 108.968 108.800 0.014 0.000 2.357 43 G HA2 0.306 4.266 3.960 -0.000 0.000 0.643 43 G HA3 0.306 4.266 3.960 -0.000 0.000 0.643 43 G C 0.194 175.103 174.900 0.015 0.000 1.358 43 G CA 0.233 45.343 45.100 0.017 0.000 0.986 43 G HN 1.745 nan 8.290 nan 0.000 0.620 44 S N -1.301 114.408 115.700 0.016 0.000 2.523 44 S HA 0.252 4.722 4.470 -0.000 0.000 0.217 44 S C 1.572 176.181 174.600 0.015 0.000 0.996 44 S CA 0.842 59.050 58.200 0.012 0.000 0.921 44 S CB 0.395 63.600 63.200 0.008 0.000 0.829 44 S HN 0.724 nan 8.310 nan 0.000 0.495 45 R N 1.164 121.679 120.500 0.025 0.000 2.428 45 R HA 0.303 4.643 4.340 -0.000 0.000 0.193 45 R C 0.504 176.828 176.300 0.040 0.000 0.852 45 R CA 0.354 56.475 56.100 0.034 0.000 1.055 45 R CB 0.029 30.358 30.300 0.048 0.000 1.343 45 R HN 0.623 nan 8.270 nan 0.000 0.655 46 E N 1.773 121.998 120.200 0.042 0.000 2.314 46 E HA 0.533 4.883 4.350 -0.000 0.000 0.262 46 E C -0.687 175.936 176.600 0.037 0.000 1.093 46 E CA -0.706 55.721 56.400 0.046 0.000 0.908 46 E CB 1.041 30.772 29.700 0.050 0.000 1.091 46 E HN 0.072 nan 8.360 nan 0.000 0.425 47 A N 2.356 125.201 122.820 0.041 0.000 2.511 47 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 47 A C 0.004 177.608 177.584 0.033 0.000 1.069 47 A CA -0.250 51.808 52.037 0.035 0.000 0.763 47 A CB -0.060 18.965 19.000 0.041 0.000 1.001 47 A HN 0.550 nan 8.150 nan 0.000 0.498 48 L N 2.429 123.668 121.223 0.025 0.000 2.295 48 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 48 L C 0.746 177.632 176.870 0.027 0.000 1.035 48 L CA -0.622 54.232 54.840 0.024 0.000 0.806 48 L CB 1.396 43.465 42.059 0.016 0.000 1.214 48 L HN 0.960 nan 8.230 nan 0.000 0.426 49 E N 2.611 122.827 120.200 0.026 0.000 2.374 49 E HA 0.327 4.677 4.350 -0.000 0.000 0.260 49 E C -0.955 175.659 176.600 0.023 0.000 1.101 49 E CA -0.826 55.588 56.400 0.025 0.000 0.907 49 E CB 1.585 31.296 29.700 0.018 0.000 1.014 49 E HN 0.273 nan 8.360 nan 0.000 0.427 50 L N 2.279 123.519 121.223 0.028 0.000 2.264 50 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 50 L C -0.662 176.219 176.870 0.019 0.000 1.044 50 L CA -0.251 54.607 54.840 0.029 0.000 0.807 50 L CB 0.747 42.835 42.059 0.049 0.000 1.192 50 L HN 0.504 nan 8.230 nan 0.000 0.425 51 R N 3.133 123.643 120.500 0.017 0.000 2.778 51 R HA 0.312 4.652 4.340 -0.000 0.000 0.277 51 R C -0.041 176.273 176.300 0.023 0.000 0.977 51 R CA -0.743 55.365 56.100 0.013 0.000 0.950 51 R CB 1.538 31.845 30.300 0.011 0.000 1.165 51 R HN 0.601 nan 8.270 nan 0.000 0.474 52 D N 0.555 120.972 120.400 0.029 0.000 2.149 52 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 52 D C 1.022 177.345 176.300 0.038 0.000 0.972 52 D CA 1.498 55.521 54.000 0.038 0.000 0.835 52 D CB 0.068 40.898 40.800 0.051 0.000 0.966 52 D HN 0.915 nan 8.370 nan 0.000 0.476 53 G N 1.479 110.303 108.800 0.041 0.000 2.198 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 53 G C -0.194 174.730 174.900 0.040 0.000 1.025 53 G CA 0.340 45.462 45.100 0.038 0.000 0.769 53 G HN 0.336 nan 8.290 nan 0.000 0.507 54 D N 0.222 120.653 120.400 0.051 0.000 2.380 54 D HA 0.331 4.971 4.640 -0.000 0.000 0.230 54 D C 1.555 177.885 176.300 0.049 0.000 1.154 54 D CA -0.534 53.494 54.000 0.047 0.000 0.859 54 D CB 0.393 41.225 40.800 0.053 0.000 1.045 54 D HN 0.297 nan 8.370 nan 0.000 0.495 55 K N 1.235 121.656 120.400 0.035 0.000 2.360 55 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 55 K C 1.611 178.223 176.600 0.020 0.000 1.046 55 K CA 0.969 57.274 56.287 0.030 0.000 0.945 55 K CB 0.093 32.605 32.500 0.021 0.000 0.750 55 K HN 0.392 nan 8.250 nan 0.000 0.464 56 S N 0.347 116.055 115.700 0.014 0.000 2.562 56 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 56 S C 0.559 175.144 174.600 -0.026 0.000 0.975 56 S CA -0.220 57.977 58.200 -0.006 0.000 0.918 56 S CB 0.138 63.334 63.200 -0.007 0.000 0.772 56 S HN 0.116 nan 8.310 nan 0.000 0.531 57 R N -0.059 120.446 120.500 0.008 0.000 2.502 57 R HA 0.465 4.805 4.340 -0.000 0.000 0.300 57 R C -1.125 175.250 176.300 0.125 0.000 0.984 57 R CA -0.803 55.291 56.100 -0.010 0.000 0.882 57 R CB 0.595 30.952 30.300 0.095 0.000 1.180 57 R HN 0.204 nan 8.270 nan 0.000 0.444 58 F N 2.779 122.733 119.950 0.006 0.000 3.093 58 F HA -0.254 4.273 4.527 -0.000 0.000 0.287 58 F C 0.190 175.994 175.800 0.007 0.000 0.882 58 F CA 0.376 58.380 58.000 0.007 0.000 1.063 58 F CB -1.333 37.672 39.000 0.007 0.000 1.097 58 F HN 0.638 nan 8.300 nan 0.000 0.604 59 L N -0.750 120.547 121.223 0.123 0.000 3.839 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.416 59 L C 1.405 178.328 176.870 0.088 0.000 1.195 59 L CA 1.551 56.441 54.840 0.084 0.000 0.946 59 L CB -1.747 40.356 42.059 0.074 0.000 1.891 59 L HN 1.098 nan 8.230 nan 0.000 0.963 60 G N -1.864 106.999 108.800 0.104 0.000 2.176 60 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 60 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 60 G C 0.824 175.774 174.900 0.083 0.000 0.979 60 G CA 0.349 45.499 45.100 0.083 0.000 0.641 60 G HN 0.459 nan 8.290 nan 0.000 0.530 61 K N 0.759 121.225 120.400 0.111 0.000 2.437 61 K HA 0.360 4.680 4.320 -0.000 0.000 0.205 61 K C 1.509 178.098 176.600 -0.018 0.000 1.026 61 K CA 0.108 56.421 56.287 0.044 0.000 1.153 61 K CB 0.753 33.269 32.500 0.027 0.000 0.863 61 K HN 0.397 nan 8.250 nan 0.000 0.502 62 G N 0.952 109.788 108.800 0.061 0.000 2.559 62 G HA2 0.119 4.079 3.960 -0.000 0.000 0.235 62 G HA3 0.119 4.079 3.960 -0.000 0.000 0.235 62 G C 0.595 175.477 174.900 -0.030 0.000 1.266 62 G CA -0.324 44.786 45.100 0.017 0.000 0.847 62 G HN 0.133 nan 8.290 nan 0.000 0.583 63 V N -0.587 119.290 119.914 -0.061 0.000 2.915 63 V HA 0.223 4.343 4.120 -0.000 0.000 0.364 63 V C 1.722 177.810 176.094 -0.010 0.000 1.354 63 V CA 0.535 62.813 62.300 -0.037 0.000 1.213 63 V CB -0.520 31.266 31.823 -0.062 0.000 1.268 63 V HN 0.885 nan 8.190 nan 0.000 0.557 64 T N -1.368 113.195 114.554 0.014 0.000 2.759 64 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 64 T C 1.663 176.376 174.700 0.020 0.000 1.042 64 T CA 1.930 64.045 62.100 0.024 0.000 1.140 64 T CB -0.414 68.479 68.868 0.042 0.000 0.864 64 T HN 0.575 nan 8.240 nan 0.000 0.455 65 K N 1.397 121.814 120.400 0.027 0.000 2.025 65 K HA 0.163 4.483 4.320 -0.000 0.000 0.207 65 K C 2.902 179.524 176.600 0.038 0.000 1.049 65 K CA 1.187 57.496 56.287 0.036 0.000 0.933 65 K CB -0.541 31.987 32.500 0.045 0.000 0.714 65 K HN 0.450 nan 8.250 nan 0.000 0.438 66 A N 1.180 124.019 122.820 0.031 0.000 1.908 66 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 66 A C 2.402 179.983 177.584 -0.006 0.000 1.181 66 A CA 1.507 53.561 52.037 0.028 0.000 0.627 66 A CB -0.740 18.271 19.000 0.018 0.000 0.818 66 A HN 0.077 nan 8.150 nan 0.000 0.445 67 V N -0.182 119.726 119.914 -0.011 0.000 2.343 67 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 67 V C 3.048 179.123 176.094 -0.032 0.000 1.051 67 V CA 1.927 64.214 62.300 -0.023 0.000 1.036 67 V CB -1.212 30.602 31.823 -0.015 0.000 0.654 67 V HN 0.622 nan 8.190 nan 0.000 0.451 68 A N -0.075 122.734 122.820 -0.019 0.000 1.972 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 68 A C 2.417 179.963 177.584 -0.064 0.000 1.169 68 A CA 2.007 54.028 52.037 -0.026 0.000 0.635 68 A CB -0.689 18.311 19.000 -0.001 0.000 0.810 68 A HN 0.575 nan 8.150 nan 0.000 0.446 69 A N -0.511 122.263 122.820 -0.076 0.000 1.902 69 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 69 A C 2.235 179.634 177.584 -0.309 0.000 1.181 69 A CA 1.791 53.694 52.037 -0.224 0.000 0.623 69 A CB -0.917 17.983 19.000 -0.166 0.000 0.818 69 A HN 0.373 nan 8.150 nan 0.000 0.443 70 V N 1.060 120.864 119.914 -0.184 0.000 2.261 70 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 70 V C 2.189 178.206 176.094 -0.128 0.000 1.047 70 V CA 2.165 64.373 62.300 -0.153 0.000 1.015 70 V CB -0.884 30.886 31.823 -0.088 0.000 0.642 70 V HN 0.568 nan 8.190 nan 0.000 0.446 71 N N 0.170 118.814 118.700 -0.095 0.000 2.396 71 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 71 N C 1.312 176.775 175.510 -0.078 0.000 1.028 71 N CA 1.327 54.334 53.050 -0.071 0.000 0.893 71 N CB 0.009 38.466 38.487 -0.049 0.000 0.967 71 N HN 0.572 nan 8.380 nan 0.000 0.440 72 G N 1.614 110.352 108.800 -0.104 0.000 2.766 72 G HA2 0.058 4.018 3.960 -0.000 0.000 0.206 72 G HA3 0.058 4.018 3.960 -0.000 0.000 0.206 72 G C -1.287 173.539 174.900 -0.124 0.000 2.072 72 G CA 0.026 45.071 45.100 -0.092 0.000 0.798 72 G HN 0.092 nan 8.290 nan 0.000 0.703 73 P HA -0.032 nan 4.420 nan 0.000 0.216 73 P C 1.923 179.083 177.300 -0.233 0.000 1.150 73 P CA 1.064 64.061 63.100 -0.172 0.000 0.837 73 P CB 0.057 31.651 31.700 -0.177 0.000 0.786 74 I N 0.062 120.402 120.570 -0.384 0.000 2.163 74 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 74 I C 2.653 178.686 176.117 -0.140 0.000 1.081 74 I CA 1.462 62.592 61.300 -0.284 0.000 1.353 74 I CB -0.979 36.824 38.000 -0.329 0.000 1.054 74 I HN -0.100 nan 8.210 nan 0.000 0.407 75 A N 0.540 123.286 122.820 -0.123 0.000 1.883 75 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 75 A C 2.480 180.033 177.584 -0.052 0.000 1.186 75 A CA 2.726 54.721 52.037 -0.071 0.000 0.624 75 A CB -1.317 17.645 19.000 -0.064 0.000 0.822 75 A HN 0.484 nan 8.150 nan 0.000 0.444 76 Q N -1.117 118.649 119.800 -0.056 0.000 2.135 76 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 76 Q C 2.387 178.375 176.000 -0.021 0.000 0.981 76 Q CA 2.558 58.341 55.803 -0.033 0.000 0.856 76 Q CB -1.277 27.444 28.738 -0.029 0.000 0.902 76 Q HN 1.247 nan 8.270 nan 0.000 0.425 77 A N -0.429 122.376 122.820 -0.025 0.000 2.066 77 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 77 A C 2.170 179.751 177.584 -0.005 0.000 1.157 77 A CA 1.302 53.337 52.037 -0.005 0.000 0.670 77 A CB 0.023 19.028 19.000 0.009 0.000 0.804 77 A HN 0.556 nan 8.150 nan 0.000 0.453 78 L N -0.233 120.981 121.223 -0.015 0.000 2.575 78 L HA 0.193 4.533 4.340 -0.000 0.000 0.228 78 L C -0.069 176.799 176.870 -0.002 0.000 1.075 78 L CA -0.438 54.398 54.840 -0.007 0.000 0.867 78 L CB -0.060 41.991 42.059 -0.013 0.000 1.097 78 L HN 0.149 nan 8.230 nan 0.000 0.485 79 I N 1.652 122.219 120.570 -0.006 0.000 2.752 79 I HA -0.006 4.164 4.170 -0.000 0.000 0.289 79 I C 1.523 177.642 176.117 0.003 0.000 1.197 79 I CA 1.381 62.681 61.300 -0.001 0.000 1.432 79 I CB -0.386 37.611 38.000 -0.006 0.000 1.359 79 I HN 0.439 nan 8.210 nan 0.000 0.571 80 G N 5.408 114.213 108.800 0.008 0.000 2.217 80 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 80 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 80 G C 0.505 175.411 174.900 0.010 0.000 0.990 80 G CA -0.277 44.828 45.100 0.009 0.000 0.627 80 G HN 0.495 nan 8.290 nan 0.000 0.522 81 K N 0.895 121.300 120.400 0.009 0.000 2.126 81 K HA 0.411 4.731 4.320 -0.000 0.000 0.257 81 K C -0.481 176.125 176.600 0.009 0.000 1.007 81 K CA -0.658 55.635 56.287 0.009 0.000 0.928 81 K CB 0.873 33.377 32.500 0.008 0.000 1.013 81 K HN 0.189 nan 8.250 nan 0.000 0.473 82 D N 0.939 121.343 120.400 0.007 0.000 2.365 82 D HA 0.179 4.819 4.640 -0.000 0.000 0.237 82 D C 0.761 177.063 176.300 0.004 0.000 1.190 82 D CA -0.144 53.858 54.000 0.004 0.000 0.867 82 D CB 0.904 41.706 40.800 0.003 0.000 1.050 82 D HN 0.474 nan 8.370 nan 0.000 0.491 83 A N 4.946 127.764 122.820 -0.002 0.000 2.024 83 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 83 A C 1.946 179.533 177.584 0.005 0.000 1.164 83 A CA 1.264 53.298 52.037 -0.005 0.000 0.643 83 A CB -0.288 18.699 19.000 -0.022 0.000 0.806 83 A HN 0.645 nan 8.150 nan 0.000 0.451 84 K N -0.359 120.037 120.400 -0.008 0.000 2.209 84 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 84 K C 0.256 176.900 176.600 0.074 0.000 1.048 84 K CA 0.992 57.298 56.287 0.032 0.000 0.940 84 K CB -0.131 32.368 32.500 -0.001 0.000 0.729 84 K HN 0.403 nan 8.250 nan 0.000 0.451 85 D N 1.239 121.662 120.400 0.037 0.000 2.558 85 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 85 D C 0.978 177.294 176.300 0.027 0.000 1.143 85 D CA 0.050 54.066 54.000 0.027 0.000 1.010 85 D CB 0.683 41.491 40.800 0.014 0.000 1.068 85 D HN -0.037 nan 8.370 nan 0.000 0.511 86 Q N 2.721 122.542 119.800 0.035 0.000 2.061 86 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 86 Q C 1.782 177.786 176.000 0.008 0.000 0.984 86 Q CA 2.160 57.978 55.803 0.025 0.000 0.846 86 Q CB -0.230 28.515 28.738 0.011 0.000 0.902 86 Q HN 0.469 nan 8.270 nan 0.000 0.421 87 A N -0.356 122.464 122.820 -0.000 0.000 1.933 87 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 87 A C 2.290 179.876 177.584 0.004 0.000 1.175 87 A CA 1.652 53.688 52.037 -0.002 0.000 0.628 87 A CB -1.372 17.624 19.000 -0.007 0.000 0.814 87 A HN 0.566 nan 8.150 nan 0.000 0.444 88 G N -0.032 108.772 108.800 0.006 0.000 2.418 88 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 88 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 88 G C 1.404 176.311 174.900 0.011 0.000 1.158 88 G CA 1.089 46.194 45.100 0.008 0.000 0.771 88 G HN 0.358 nan 8.290 nan 0.000 0.545 89 I N 1.618 122.195 120.570 0.011 0.000 2.179 89 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 89 I C 2.222 178.347 176.117 0.013 0.000 1.088 89 I CA 1.174 62.481 61.300 0.011 0.000 1.357 89 I CB -0.872 37.135 38.000 0.010 0.000 1.051 89 I HN 0.101 nan 8.210 nan 0.000 0.409 90 D N 0.782 121.189 120.400 0.011 0.000 2.117 90 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 90 D C 2.166 178.478 176.300 0.020 0.000 0.987 90 D CA 1.050 55.057 54.000 0.013 0.000 0.829 90 D CB -0.148 40.656 40.800 0.007 0.000 0.961 90 D HN 0.300 nan 8.370 nan 0.000 0.460 91 K N 0.579 120.989 120.400 0.016 0.000 2.063 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 91 K C 2.288 178.904 176.600 0.028 0.000 1.048 91 K CA 0.771 57.069 56.287 0.018 0.000 0.928 91 K CB -0.181 32.326 32.500 0.012 0.000 0.713 91 K HN 0.096 nan 8.250 nan 0.000 0.442 92 I N 0.795 121.382 120.570 0.029 0.000 2.163 92 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 92 I C 2.525 178.681 176.117 0.065 0.000 1.085 92 I CA 1.435 62.758 61.300 0.038 0.000 1.347 92 I CB -0.143 37.874 38.000 0.029 0.000 1.044 92 I HN 0.281 nan 8.210 nan 0.000 0.408 93 M N -0.185 119.455 119.600 0.067 0.000 2.132 93 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 93 M C 2.408 178.788 176.300 0.134 0.000 1.065 93 M CA 1.892 57.261 55.300 0.114 0.000 1.122 93 M CB -0.346 32.302 32.600 0.080 0.000 1.365 93 M HN 0.183 nan 8.290 nan 0.000 0.411 94 I N 0.441 121.056 120.570 0.075 0.000 2.179 94 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 94 I C 1.866 178.002 176.117 0.032 0.000 1.088 94 I CA 1.297 62.626 61.300 0.048 0.000 1.357 94 I CB -0.486 37.530 38.000 0.027 0.000 1.051 94 I HN 0.260 nan 8.210 nan 0.000 0.409 95 D N 0.492 120.913 120.400 0.035 0.000 2.144 95 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 95 D C 2.255 178.571 176.300 0.027 0.000 0.978 95 D CA 0.934 54.947 54.000 0.021 0.000 0.833 95 D CB -0.234 40.580 40.800 0.022 0.000 0.961 95 D HN 0.245 nan 8.370 nan 0.000 0.470 96 L N 0.993 122.264 121.223 0.081 0.000 2.046 96 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 96 L C 2.109 178.981 176.870 0.003 0.000 1.077 96 L CA 1.548 56.468 54.840 0.134 0.000 0.747 96 L CB -0.249 41.987 42.059 0.295 0.000 0.896 96 L HN 0.070 nan 8.230 nan 0.000 0.432 97 D N -0.506 119.850 120.400 -0.075 0.000 2.097 97 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 97 D C 1.550 177.675 176.300 -0.292 0.000 0.989 97 D CA 1.660 55.375 54.000 -0.476 0.000 0.827 97 D CB 0.196 40.842 40.800 -0.257 0.000 0.966 97 D HN 0.505 nan 8.370 nan 0.000 0.456 98 G N 0.264 108.983 108.800 -0.135 0.000 2.184 98 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 98 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 98 G C 0.578 175.427 174.900 -0.085 0.000 0.975 98 G CA 1.237 46.281 45.100 -0.094 0.000 0.642 98 G HN 0.746 nan 8.290 nan 0.000 0.536 99 T N -2.758 111.737 114.554 -0.099 0.000 2.895 99 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 99 T C 0.899 175.572 174.700 -0.045 0.000 1.014 99 T CA 0.417 62.474 62.100 -0.072 0.000 1.037 99 T CB 2.521 71.338 68.868 -0.084 0.000 1.006 99 T HN 0.225 nan 8.240 nan 0.000 0.468 100 E N 1.697 121.879 120.200 -0.030 0.000 2.118 100 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 100 E C 1.239 177.834 176.600 -0.009 0.000 0.992 100 E CA 1.654 58.045 56.400 -0.016 0.000 0.804 100 E CB -0.024 29.669 29.700 -0.012 0.000 0.741 100 E HN 0.794 nan 8.360 nan 0.000 0.458 101 N N 0.113 118.807 118.700 -0.011 0.000 2.251 101 N HA 0.012 4.752 4.740 -0.000 0.000 0.217 101 N C -0.598 174.912 175.510 -0.001 0.000 1.124 101 N CA 0.090 53.139 53.050 -0.000 0.000 0.843 101 N CB 0.321 38.809 38.487 0.002 0.000 1.024 101 N HN 0.054 nan 8.380 nan 0.000 0.501 102 K N -0.377 120.015 120.400 -0.013 0.000 3.069 102 K HA -0.170 4.150 4.320 -0.000 0.000 0.267 102 K C 0.125 176.717 176.600 -0.014 0.000 1.082 102 K CA 0.933 57.215 56.287 -0.010 0.000 0.782 102 K CB -2.032 30.484 32.500 0.026 0.000 1.230 102 K HN 0.562 nan 8.250 nan 0.000 0.488 103 S N -0.901 114.777 115.700 -0.038 0.000 2.605 103 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 103 S C 1.424 175.991 174.600 -0.056 0.000 0.958 103 S CA 0.151 58.334 58.200 -0.029 0.000 0.919 103 S CB 0.547 63.734 63.200 -0.021 0.000 0.780 103 S HN 0.409 nan 8.310 nan 0.000 0.507 104 K N 0.568 120.886 120.400 -0.136 0.000 2.029 104 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 104 K C 0.929 177.468 176.600 -0.101 0.000 1.042 104 K CA 1.033 57.191 56.287 -0.215 0.000 0.949 104 K CB -0.160 32.070 32.500 -0.450 0.000 0.740 104 K HN 0.367 nan 8.250 nan 0.000 0.442 105 F N 0.391 120.340 119.950 -0.002 0.000 2.473 105 F HA 0.293 4.819 4.527 -0.000 0.000 0.294 105 F C 0.934 176.731 175.800 -0.006 0.000 1.103 105 F CA 0.612 58.610 58.000 -0.004 0.000 1.442 105 F CB -0.001 38.995 39.000 -0.006 0.000 1.097 105 F HN 0.304 nan 8.300 nan 0.000 0.547 106 G N -0.194 108.702 108.800 0.160 0.000 2.911 106 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 106 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 106 G C 0.642 175.592 174.900 0.084 0.000 1.136 106 G CA -0.551 44.604 45.100 0.092 0.000 0.764 106 G HN 0.445 nan 8.290 nan 0.000 0.626 107 A N 1.908 124.760 122.820 0.052 0.000 2.019 107 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 107 A C 2.324 179.924 177.584 0.026 0.000 1.164 107 A CA 2.277 54.339 52.037 0.042 0.000 0.644 107 A CB -0.436 18.587 19.000 0.039 0.000 0.805 107 A HN 1.584 nan 8.150 nan 0.000 0.449 108 N N 1.224 119.938 118.700 0.024 0.000 2.142 108 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 108 N C 1.678 177.184 175.510 -0.006 0.000 1.023 108 N CA 1.908 54.961 53.050 0.004 0.000 0.852 108 N CB -1.021 37.467 38.487 0.001 0.000 0.998 108 N HN 0.340 nan 8.380 nan 0.000 0.424 109 A N 1.416 124.244 122.820 0.014 0.000 1.858 109 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 109 A C 2.469 180.046 177.584 -0.011 0.000 1.190 109 A CA 1.312 53.348 52.037 -0.001 0.000 0.617 109 A CB -0.843 18.168 19.000 0.017 0.000 0.827 109 A HN 0.295 nan 8.150 nan 0.000 0.443 110 I N -0.967 119.619 120.570 0.025 0.000 2.202 110 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 110 I C 2.460 178.560 176.117 -0.029 0.000 1.091 110 I CA 1.235 62.547 61.300 0.020 0.000 1.368 110 I CB -0.291 37.752 38.000 0.070 0.000 1.058 110 I HN 0.394 nan 8.210 nan 0.000 0.410 111 L N 1.238 122.431 121.223 -0.049 0.000 2.017 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 111 L C 2.596 179.371 176.870 -0.157 0.000 1.073 111 L CA 2.156 56.921 54.840 -0.125 0.000 0.745 111 L CB -0.724 41.245 42.059 -0.150 0.000 0.894 111 L HN 0.193 nan 8.230 nan 0.000 0.432 112 A N -1.087 121.666 122.820 -0.112 0.000 1.883 112 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 112 A C 2.257 179.789 177.584 -0.086 0.000 1.186 112 A CA 2.224 54.200 52.037 -0.102 0.000 0.624 112 A CB -1.195 17.765 19.000 -0.066 0.000 0.822 112 A HN 0.325 nan 8.150 nan 0.000 0.444 113 V N -0.565 119.309 119.914 -0.067 0.000 2.343 113 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 113 V C 2.780 178.841 176.094 -0.054 0.000 1.051 113 V CA 2.245 64.514 62.300 -0.052 0.000 1.036 113 V CB -0.866 30.929 31.823 -0.048 0.000 0.654 113 V HN 0.662 nan 8.190 nan 0.000 0.451 114 S N -0.212 115.449 115.700 -0.065 0.000 2.365 114 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 114 S C 1.899 176.454 174.600 -0.074 0.000 1.039 114 S CA 2.000 60.163 58.200 -0.063 0.000 1.033 114 S CB -0.320 62.836 63.200 -0.075 0.000 0.887 114 S HN 0.516 nan 8.310 nan 0.000 0.447 115 L N 0.770 121.917 121.223 -0.126 0.000 2.072 115 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 115 L C 2.938 179.771 176.870 -0.062 0.000 1.079 115 L CA 1.049 55.816 54.840 -0.121 0.000 0.752 115 L CB -0.730 41.194 42.059 -0.225 0.000 0.906 115 L HN 0.383 nan 8.230 nan 0.000 0.436 116 A N 0.649 123.432 122.820 -0.062 0.000 1.933 116 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 116 A C 2.037 179.602 177.584 -0.033 0.000 1.175 116 A CA 2.235 54.246 52.037 -0.043 0.000 0.628 116 A CB -0.846 18.131 19.000 -0.039 0.000 0.814 116 A HN 0.511 nan 8.150 nan 0.000 0.444 117 N N 0.157 118.842 118.700 -0.026 0.000 2.069 117 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 117 N C 1.773 177.283 175.510 -0.001 0.000 1.031 117 N CA 2.143 55.186 53.050 -0.013 0.000 0.852 117 N CB -0.354 38.130 38.487 -0.005 0.000 1.018 117 N HN 0.355 nan 8.380 nan 0.000 0.423 118 A N 0.435 123.271 122.820 0.027 0.000 1.908 118 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 118 A C 2.093 179.708 177.584 0.052 0.000 1.181 118 A CA 1.592 53.692 52.037 0.105 0.000 0.627 118 A CB -0.534 18.534 19.000 0.113 0.000 0.818 118 A HN 0.401 nan 8.150 nan 0.000 0.445 119 K N -0.357 120.046 120.400 0.006 0.000 2.057 119 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 119 K C 2.341 178.893 176.600 -0.079 0.000 1.049 119 K CA 1.124 57.394 56.287 -0.028 0.000 0.931 119 K CB -0.348 32.139 32.500 -0.021 0.000 0.714 119 K HN 0.439 nan 8.250 nan 0.000 0.440 120 A N 1.636 124.412 122.820 -0.073 0.000 1.902 120 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 120 A C 2.401 179.887 177.584 -0.164 0.000 1.181 120 A CA 1.921 53.912 52.037 -0.077 0.000 0.623 120 A CB -0.759 18.214 19.000 -0.044 0.000 0.818 120 A HN 0.341 nan 8.150 nan 0.000 0.443 121 A N -0.142 122.556 122.820 -0.205 0.000 1.902 121 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 121 A C 2.520 179.753 177.584 -0.586 0.000 1.181 121 A CA 2.177 54.001 52.037 -0.354 0.000 0.623 121 A CB -1.065 17.761 19.000 -0.290 0.000 0.818 121 A HN 1.087 nan 8.150 nan 0.000 0.443 122 A N -0.030 122.425 122.820 -0.609 0.000 1.883 122 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 122 A C 2.542 179.909 177.584 -0.361 0.000 1.186 122 A CA 2.372 54.104 52.037 -0.508 0.000 0.624 122 A CB -1.147 17.706 19.000 -0.245 0.000 0.822 122 A HN 1.126 nan 8.150 nan 0.000 0.444 123 A N -0.179 122.466 122.820 -0.291 0.000 1.908 123 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 123 A C 2.521 179.713 177.584 -0.654 0.000 1.181 123 A CA 2.322 54.213 52.037 -0.243 0.000 0.627 123 A CB -1.101 17.885 19.000 -0.024 0.000 0.818 123 A HN 1.172 nan 8.150 nan 0.000 0.445 124 A N -0.353 121.862 122.820 -1.009 0.000 1.972 124 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 124 A C 1.992 179.084 177.584 -0.820 0.000 1.169 124 A CA 1.792 52.866 52.037 -1.605 0.000 0.635 124 A CB -0.379 18.074 19.000 -0.912 0.000 0.810 124 A HN 0.553 nan 8.150 nan 0.000 0.446 125 K N -1.186 118.906 120.400 -0.514 0.000 2.487 125 K HA 0.222 4.542 4.320 -0.000 0.000 0.192 125 K C 0.888 177.356 176.600 -0.219 0.000 1.027 125 K CA 0.406 56.509 56.287 -0.305 0.000 1.054 125 K CB -0.117 32.229 32.500 -0.258 0.000 0.824 125 K HN 0.628 nan 8.250 nan 0.000 0.510 126 G N 2.791 111.445 108.800 -0.242 0.000 2.246 126 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.273 126 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.273 126 G C -0.098 174.738 174.900 -0.107 0.000 1.055 126 G CA 0.924 45.949 45.100 -0.125 0.000 0.851 126 G HN 0.406 nan 8.290 nan 0.000 0.500 127 M N -2.157 117.355 119.600 -0.146 0.000 2.531 127 M HA 0.801 5.281 4.480 -0.000 0.000 0.286 127 M C -2.940 173.238 176.300 -0.204 0.000 1.232 127 M CA -2.572 52.639 55.300 -0.148 0.000 0.877 127 M CB 2.303 34.834 32.600 -0.115 0.000 1.726 127 M HN -0.086 nan 8.290 nan 0.000 0.463 128 P HA 0.103 nan 4.420 nan 0.000 0.274 128 P C 0.464 177.526 177.300 -0.396 0.000 1.246 128 P CA -0.515 62.336 63.100 -0.414 0.000 0.795 128 P CB 0.884 32.128 31.700 -0.760 0.000 1.006 129 L N 2.653 123.747 121.223 -0.216 0.000 2.043 129 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 129 L C 2.619 179.485 176.870 -0.006 0.000 1.075 129 L CA 1.983 56.801 54.840 -0.038 0.000 0.752 129 L CB -1.911 40.176 42.059 0.046 0.000 0.891 129 L HN 0.470 nan 8.230 nan 0.000 0.432 130 Y N -1.095 119.245 120.300 0.067 0.000 2.207 130 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 130 Y C 2.424 178.426 175.900 0.170 0.000 1.156 130 Y CA 1.492 59.640 58.100 0.080 0.000 1.182 130 Y CB -1.166 37.294 38.460 -0.000 0.000 0.979 130 Y HN 0.436 nan 8.280 nan 0.000 0.521 131 E N -0.189 119.927 120.200 -0.141 0.000 2.072 131 E HA -0.266 4.084 4.350 -0.000 0.000 0.190 131 E C 2.076 178.757 176.600 0.134 0.000 0.982 131 E CA 1.080 57.561 56.400 0.135 0.000 0.803 131 E CB -0.317 29.357 29.700 -0.043 0.000 0.755 131 E HN 0.667 nan 8.360 nan 0.000 0.453 132 H N 0.670 119.712 119.070 -0.047 0.000 2.353 132 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 132 H C 1.914 177.249 175.328 0.012 0.000 1.090 132 H CA 1.947 57.977 56.048 -0.031 0.000 1.327 132 H CB -0.212 29.509 29.762 -0.068 0.000 1.383 132 H HN 0.194 nan 8.280 nan 0.000 0.508 133 I N 0.063 120.611 120.570 -0.037 0.000 2.208 133 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 133 I C 2.669 178.761 176.117 -0.042 0.000 1.097 133 I CA 1.134 62.392 61.300 -0.071 0.000 1.363 133 I CB -0.516 37.516 38.000 0.053 0.000 1.051 133 I HN 0.424 nan 8.210 nan 0.000 0.413 134 A N 0.283 123.132 122.820 0.049 0.000 1.933 134 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 134 A C 2.214 179.768 177.584 -0.050 0.000 1.175 134 A CA 1.588 53.626 52.037 0.001 0.000 0.628 134 A CB -0.508 18.482 19.000 -0.017 0.000 0.814 134 A HN 0.451 nan 8.150 nan 0.000 0.444 135 E N -0.141 120.033 120.200 -0.043 0.000 2.047 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 135 E C 1.968 178.510 176.600 -0.096 0.000 0.987 135 E CA 1.114 57.483 56.400 -0.053 0.000 0.799 135 E CB -0.326 29.372 29.700 -0.003 0.000 0.752 135 E HN 0.634 nan 8.360 nan 0.000 0.449 136 L N 1.313 122.423 121.223 -0.187 0.000 2.079 136 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 136 L C 2.358 179.167 176.870 -0.102 0.000 1.081 136 L CA 0.893 55.625 54.840 -0.180 0.000 0.752 136 L CB -0.475 41.420 42.059 -0.273 0.000 0.896 136 L HN 0.215 nan 8.230 nan 0.000 0.433 137 N N 0.061 118.709 118.700 -0.086 0.000 2.512 137 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 137 N C 1.209 176.686 175.510 -0.054 0.000 1.073 137 N CA 0.703 53.717 53.050 -0.059 0.000 0.911 137 N CB 0.247 38.706 38.487 -0.047 0.000 0.964 137 N HN 0.423 nan 8.380 nan 0.000 0.447 138 G N 0.673 109.439 108.800 -0.057 0.000 2.147 138 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 138 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 138 G C 0.231 175.097 174.900 -0.056 0.000 1.005 138 G CA 0.796 45.866 45.100 -0.050 0.000 0.713 138 G HN 0.494 nan 8.290 nan 0.000 0.515 139 T N -1.380 113.132 114.554 -0.070 0.000 3.630 139 T HA 0.574 4.924 4.350 -0.000 0.000 0.238 139 T C -2.160 172.460 174.700 -0.132 0.000 1.195 139 T CA -1.122 60.924 62.100 -0.091 0.000 1.433 139 T CB 2.208 71.022 68.868 -0.090 0.000 0.940 139 T HN 0.237 nan 8.240 nan 0.000 0.641 140 P HA 0.267 nan 4.420 nan 0.000 0.265 140 P C 1.209 178.390 177.300 -0.198 0.000 1.193 140 P CA 0.958 63.989 63.100 -0.115 0.000 0.765 140 P CB 0.441 32.109 31.700 -0.054 0.000 0.823 141 G N 1.790 110.391 108.800 -0.332 0.000 2.168 141 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 141 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 141 G C 0.220 174.682 174.900 -0.730 0.000 0.977 141 G CA 0.163 44.989 45.100 -0.457 0.000 0.659 141 G HN 0.719 nan 8.290 nan 0.000 0.533 142 K N 0.328 120.285 120.400 -0.737 0.000 2.264 142 K HA 0.604 4.924 4.320 -0.000 0.000 0.277 142 K C -0.898 175.388 176.600 -0.523 0.000 1.067 142 K CA -0.603 55.402 56.287 -0.470 0.000 0.900 142 K CB 0.373 32.734 32.500 -0.231 0.000 1.124 142 K HN 0.189 nan 8.250 nan 0.000 0.469 143 Y N -0.024 120.287 120.300 0.018 0.000 2.581 143 Y HA 0.363 4.913 4.550 -0.000 0.000 0.345 143 Y C -0.035 175.861 175.900 -0.007 0.000 1.036 143 Y CA -0.870 57.237 58.100 0.011 0.000 1.042 143 Y CB 2.290 40.758 38.460 0.013 0.000 1.289 143 Y HN 0.608 nan 8.280 nan 0.000 0.471 144 S N 1.207 117.005 115.700 0.163 0.000 2.579 144 S HA 0.712 5.182 4.470 -0.000 0.000 0.272 144 S C -1.460 173.171 174.600 0.052 0.000 1.141 144 S CA -1.083 57.164 58.200 0.078 0.000 0.843 144 S CB 1.570 64.781 63.200 0.018 0.000 1.122 144 S HN 0.394 nan 8.310 nan 0.000 0.468 145 M N 3.030 122.666 119.600 0.060 0.000 2.108 145 M HA 0.444 4.924 4.480 -0.000 0.000 0.354 145 M C -2.474 173.877 176.300 0.084 0.000 1.229 145 M CA -2.782 52.573 55.300 0.092 0.000 1.081 145 M CB 0.307 33.016 32.600 0.181 0.000 1.606 145 M HN 0.526 nan 8.290 nan 0.000 0.467 146 P HA 0.171 nan 4.420 nan 0.000 0.274 146 P C -0.496 176.831 177.300 0.045 0.000 1.231 146 P CA -0.396 62.702 63.100 -0.003 0.000 0.790 146 P CB 0.830 32.528 31.700 -0.004 0.000 0.951 147 V N 5.188 125.049 119.914 -0.088 0.000 2.405 147 V HA 0.154 4.274 4.120 -0.000 0.000 0.264 147 V C -1.660 174.466 176.094 0.053 0.000 1.048 147 V CA -1.349 60.932 62.300 -0.032 0.000 0.966 147 V CB 0.383 32.098 31.823 -0.180 0.000 1.015 147 V HN 0.590 nan 8.190 nan 0.000 0.477 148 P HA 0.295 nan 4.420 nan 0.000 0.279 148 P C -0.738 176.601 177.300 0.064 0.000 1.239 148 P CA -0.531 62.636 63.100 0.111 0.000 0.789 148 P CB 0.992 32.829 31.700 0.228 0.000 0.933 149 M N 2.108 121.726 119.600 0.030 0.000 2.149 149 M HA 0.571 5.051 4.480 -0.000 0.000 0.342 149 M C -0.561 175.756 176.300 0.028 0.000 1.068 149 M CA -0.366 54.947 55.300 0.021 0.000 0.991 149 M CB 1.210 33.810 32.600 0.001 0.000 1.596 149 M HN 0.080 nan 8.290 nan 0.000 0.439 150 M N 3.467 123.094 119.600 0.045 0.000 2.114 150 M HA 0.331 4.811 4.480 -0.000 0.000 0.332 150 M C -0.179 176.160 176.300 0.065 0.000 1.014 150 M CA -0.500 54.834 55.300 0.056 0.000 0.956 150 M CB 1.434 34.042 32.600 0.014 0.000 1.551 150 M HN 0.771 nan 8.290 nan 0.000 0.427 151 N N 2.998 121.742 118.700 0.073 0.000 2.356 151 N HA -0.004 4.736 4.740 -0.000 0.000 0.252 151 N C -0.289 175.287 175.510 0.109 0.000 1.241 151 N CA 0.866 53.977 53.050 0.102 0.000 0.861 151 N CB 1.007 39.565 38.487 0.118 0.000 1.075 151 N HN 0.877 nan 8.380 nan 0.000 0.461 152 I N 3.026 123.691 120.570 0.158 0.000 4.547 152 I HA 0.235 4.405 4.170 -0.000 0.000 0.303 152 I C -0.579 175.683 176.117 0.241 0.000 1.188 152 I CA -0.051 61.370 61.300 0.203 0.000 1.320 152 I CB 0.492 38.616 38.000 0.205 0.000 1.495 152 I HN 0.371 nan 8.210 nan 0.000 0.462 153 I N 2.386 123.107 120.570 0.251 0.000 2.582 153 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 153 I C -1.099 175.188 176.117 0.283 0.000 1.066 153 I CA -0.505 60.958 61.300 0.271 0.000 1.053 153 I CB 1.638 39.780 38.000 0.237 0.000 1.241 153 I HN 0.147 nan 8.210 nan 0.000 0.421 154 N N 3.190 122.035 118.700 0.241 0.000 2.319 154 N HA 0.776 5.516 4.740 -0.000 0.000 0.305 154 N C -0.113 175.519 175.510 0.204 0.000 1.103 154 N CA -0.302 52.877 53.050 0.214 0.000 0.815 154 N CB 3.154 41.761 38.487 0.201 0.000 1.288 154 N HN 0.858 nan 8.380 nan 0.000 0.493 155 G N -1.164 107.739 108.800 0.172 0.000 2.947 155 G HA2 0.614 4.574 3.960 -0.000 0.000 0.293 155 G HA3 0.614 4.574 3.960 -0.000 0.000 0.293 155 G C 0.191 175.161 174.900 0.117 0.000 1.243 155 G CA 0.035 45.224 45.100 0.150 0.000 0.802 155 G HN 0.731 nan 8.290 nan 0.000 0.560 156 G N -0.221 108.642 108.800 0.105 0.000 2.634 156 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.309 156 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.309 156 G C 0.941 175.906 174.900 0.108 0.000 1.265 156 G CA 0.858 46.020 45.100 0.103 0.000 0.998 156 G HN 0.726 nan 8.290 nan 0.000 0.551 157 E N 0.940 121.194 120.200 0.090 0.000 2.472 157 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 157 E C 1.576 178.352 176.600 0.294 0.000 1.046 157 E CA 0.932 57.422 56.400 0.149 0.000 0.871 157 E CB -0.178 29.597 29.700 0.124 0.000 0.806 157 E HN 0.753 nan 8.360 nan 0.000 0.533 158 H N -0.890 118.216 119.070 0.060 0.000 2.507 158 H HA 0.468 5.024 4.556 -0.000 0.000 0.294 158 H C 0.338 175.705 175.328 0.066 0.000 1.064 158 H CA -0.244 55.837 56.048 0.055 0.000 1.138 158 H CB 0.690 30.483 29.762 0.051 0.000 1.515 158 H HN 0.015 nan 8.280 nan 0.000 0.547 159 A N 0.383 123.309 122.820 0.178 0.000 2.536 159 A HA 0.259 4.579 4.320 -0.000 0.000 0.293 159 A C -1.493 176.152 177.584 0.102 0.000 1.119 159 A CA -0.744 51.371 52.037 0.130 0.000 0.654 159 A CB 1.453 20.536 19.000 0.137 0.000 1.291 159 A HN 0.162 nan 8.150 nan 0.000 0.439 160 D N 0.534 120.986 120.400 0.085 0.000 2.795 160 D HA 0.357 4.997 4.640 -0.000 0.000 0.335 160 D C -0.539 175.800 176.300 0.065 0.000 1.262 160 D CA -0.077 53.964 54.000 0.069 0.000 0.885 160 D CB -0.239 40.596 40.800 0.058 0.000 1.047 160 D HN 0.614 nan 8.370 nan 0.000 0.500 161 N N -0.576 118.167 118.700 0.072 0.000 3.229 161 N HA 0.284 5.024 4.740 -0.000 0.000 0.315 161 N C -0.262 175.285 175.510 0.062 0.000 1.520 161 N CA -0.710 52.379 53.050 0.066 0.000 0.769 161 N CB 0.125 38.657 38.487 0.077 0.000 1.766 161 N HN -0.207 nan 8.380 nan 0.000 0.618 162 N N -1.286 117.448 118.700 0.058 0.000 2.376 162 N HA 0.271 5.011 4.740 -0.000 0.000 0.249 162 N C -1.497 174.050 175.510 0.061 0.000 1.140 162 N CA -0.197 52.883 53.050 0.051 0.000 0.870 162 N CB -0.013 38.499 38.487 0.043 0.000 1.124 162 N HN 0.376 nan 8.380 nan 0.000 0.505 163 V N 0.632 120.596 119.914 0.084 0.000 2.394 163 V HA 0.216 4.336 4.120 -0.000 0.000 0.282 163 V C 0.655 176.804 176.094 0.091 0.000 1.031 163 V CA -0.587 61.786 62.300 0.121 0.000 0.881 163 V CB 1.727 33.659 31.823 0.181 0.000 0.982 163 V HN 0.222 nan 8.190 nan 0.000 0.451 164 D N 2.671 123.097 120.400 0.043 0.000 2.216 164 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 164 D C 0.848 177.182 176.300 0.057 0.000 0.960 164 D CA 0.667 54.634 54.000 -0.055 0.000 0.861 164 D CB 0.352 40.930 40.800 -0.370 0.000 0.985 164 D HN 0.292 nan 8.370 nan 0.000 0.493 165 I N 2.260 122.875 120.570 0.075 0.000 2.683 165 I HA -0.086 4.084 4.170 -0.000 0.000 0.286 165 I C 1.794 177.888 176.117 -0.038 0.000 1.175 165 I CA 0.548 61.854 61.300 0.010 0.000 1.429 165 I CB 0.803 38.641 38.000 -0.269 0.000 1.371 165 I HN 0.036 nan 8.210 nan 0.000 0.569 166 Q N 5.161 124.928 119.800 -0.055 0.000 2.083 166 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 166 Q C -0.019 175.943 176.000 -0.063 0.000 0.969 166 Q CA 1.227 56.976 55.803 -0.090 0.000 0.838 166 Q CB 0.505 29.116 28.738 -0.212 0.000 0.900 166 Q HN 0.807 nan 8.270 nan 0.000 0.436 167 E N -1.591 118.521 120.200 -0.148 0.000 2.372 167 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 167 E C -1.484 174.949 176.600 -0.278 0.000 0.946 167 E CA -0.770 55.577 56.400 -0.089 0.000 0.769 167 E CB 0.740 30.460 29.700 0.035 0.000 1.230 167 E HN -0.051 nan 8.360 nan 0.000 0.442 168 F N 1.540 121.524 119.950 0.057 0.000 2.443 168 F HA 0.568 5.094 4.527 -0.000 0.000 0.335 168 F C 0.194 176.020 175.800 0.044 0.000 1.104 168 F CA -0.536 57.484 58.000 0.033 0.000 1.013 168 F CB 1.956 40.963 39.000 0.011 0.000 1.136 168 F HN 0.327 nan 8.300 nan 0.000 0.470 169 M N 4.503 124.225 119.600 0.205 0.000 2.518 169 M HA 0.571 5.051 4.480 -0.000 0.000 0.300 169 M C -0.944 175.421 176.300 0.109 0.000 1.175 169 M CA -0.837 54.539 55.300 0.127 0.000 0.890 169 M CB 2.952 35.596 32.600 0.072 0.000 1.710 169 M HN 0.483 nan 8.290 nan 0.000 0.453 170 I N -0.570 120.049 120.570 0.082 0.000 2.498 170 I HA 0.548 4.718 4.170 -0.000 0.000 0.301 170 I C -1.105 175.032 176.117 0.034 0.000 0.984 170 I CA -0.650 60.684 61.300 0.057 0.000 1.204 170 I CB 1.478 39.507 38.000 0.050 0.000 1.362 170 I HN 0.666 nan 8.210 nan 0.000 0.471 171 Q N 5.799 125.614 119.800 0.025 0.000 2.339 171 Q HA 0.387 4.727 4.340 -0.000 0.000 0.268 171 Q C -2.452 173.554 176.000 0.011 0.000 1.027 171 Q CA -1.815 54.001 55.803 0.023 0.000 0.759 171 Q CB 2.252 31.003 28.738 0.022 0.000 1.244 171 Q HN 0.490 nan 8.270 nan 0.000 0.464 172 P HA -0.038 nan 4.420 nan 0.000 0.230 172 P C 0.951 178.295 177.300 0.073 0.000 1.791 172 P CA 0.017 63.099 63.100 -0.030 0.000 1.020 172 P CB -0.095 31.543 31.700 -0.104 0.000 1.977 173 V N -0.301 119.652 119.914 0.064 0.000 2.594 173 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 173 V C 2.112 178.280 176.094 0.122 0.000 1.069 173 V CA 2.078 64.432 62.300 0.090 0.000 1.082 173 V CB -1.820 30.020 31.823 0.029 0.000 0.680 173 V HN 0.298 nan 8.190 nan 0.000 0.469 174 G N 0.041 108.881 108.800 0.067 0.000 2.650 174 G HA2 0.303 4.263 3.960 -0.000 0.000 0.214 174 G HA3 0.303 4.263 3.960 -0.000 0.000 0.214 174 G C 0.814 175.747 174.900 0.056 0.000 1.136 174 G CA 0.427 45.561 45.100 0.058 0.000 0.789 174 G HN 0.971 nan 8.290 nan 0.000 0.536 175 A N 0.127 122.969 122.820 0.035 0.000 2.466 175 A HA 0.493 4.813 4.320 -0.000 0.000 0.238 175 A C 1.254 178.824 177.584 -0.024 0.000 1.074 175 A CA 0.025 52.012 52.037 -0.084 0.000 0.774 175 A CB 0.563 19.382 19.000 -0.302 0.000 1.015 175 A HN 0.126 nan 8.150 nan 0.000 0.498 176 K N 0.005 120.349 120.400 -0.094 0.000 2.355 176 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 176 K C 0.329 176.880 176.600 -0.083 0.000 1.039 176 K CA 1.089 57.377 56.287 0.000 0.000 1.075 176 K CB 0.171 32.678 32.500 0.013 0.000 0.870 176 K HN 0.932 nan 8.250 nan 0.000 0.540 177 T N -4.007 110.337 114.554 -0.349 0.000 2.864 177 T HA 0.268 4.618 4.350 -0.000 0.000 0.299 177 T C 0.857 175.127 174.700 -0.717 0.000 1.166 177 T CA -0.735 61.149 62.100 -0.360 0.000 1.007 177 T CB 1.759 70.525 68.868 -0.170 0.000 1.219 177 T HN -0.255 nan 8.240 nan 0.000 0.506 178 V N 0.998 120.652 119.914 -0.434 0.000 2.515 178 V HA -0.030 4.090 4.120 -0.000 0.000 0.250 178 V C 2.654 178.614 176.094 -0.224 0.000 1.058 178 V CA 2.333 64.439 62.300 -0.324 0.000 1.064 178 V CB -0.711 31.108 31.823 -0.007 0.000 0.675 178 V HN 0.993 nan 8.190 nan 0.000 0.461 179 K N 0.029 120.328 120.400 -0.169 0.000 2.032 179 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 179 K C 2.167 178.681 176.600 -0.143 0.000 1.048 179 K CA 2.282 58.498 56.287 -0.118 0.000 0.927 179 K CB -0.294 32.157 32.500 -0.081 0.000 0.712 179 K HN 0.630 nan 8.250 nan 0.000 0.441 180 E N -0.205 119.883 120.200 -0.187 0.000 2.077 180 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 180 E C 1.810 178.284 176.600 -0.210 0.000 0.989 180 E CA 1.055 57.352 56.400 -0.171 0.000 0.800 180 E CB -0.160 29.437 29.700 -0.171 0.000 0.746 180 E HN 0.454 nan 8.360 nan 0.000 0.452 181 A N 1.077 123.711 122.820 -0.312 0.000 1.883 181 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 181 A C 2.158 179.618 177.584 -0.207 0.000 1.186 181 A CA 1.547 53.429 52.037 -0.257 0.000 0.624 181 A CB -0.687 18.155 19.000 -0.263 0.000 0.822 181 A HN 0.340 nan 8.150 nan 0.000 0.444 182 I N -1.148 119.299 120.570 -0.206 0.000 2.226 182 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 182 I C 2.716 178.721 176.117 -0.187 0.000 1.100 182 I CA 1.755 62.902 61.300 -0.255 0.000 1.374 182 I CB -0.307 37.572 38.000 -0.202 0.000 1.057 182 I HN 0.390 nan 8.210 nan 0.000 0.413 183 R N 1.055 121.486 120.500 -0.115 0.000 2.073 183 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 183 R C 2.372 178.664 176.300 -0.014 0.000 1.134 183 R CA 1.682 57.759 56.100 -0.039 0.000 0.952 183 R CB -0.180 30.114 30.300 -0.009 0.000 0.850 183 R HN 0.236 nan 8.270 nan 0.000 0.433 184 M N -0.383 119.163 119.600 -0.090 0.000 2.108 184 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 184 M C 2.340 178.576 176.300 -0.106 0.000 1.066 184 M CA 1.913 57.105 55.300 -0.180 0.000 1.107 184 M CB -0.507 31.818 32.600 -0.459 0.000 1.356 184 M HN 0.441 nan 8.290 nan 0.000 0.406 185 G N -0.648 108.071 108.800 -0.135 0.000 2.446 185 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 185 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 185 G C 1.602 176.487 174.900 -0.026 0.000 1.168 185 G CA 1.268 46.301 45.100 -0.112 0.000 0.771 185 G HN 0.469 nan 8.290 nan 0.000 0.551 186 S N 0.382 116.061 115.700 -0.036 0.000 2.359 186 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 186 S C 2.264 177.030 174.600 0.277 0.000 1.035 186 S CA 2.035 60.281 58.200 0.076 0.000 1.018 186 S CB -0.347 62.915 63.200 0.103 0.000 0.876 186 S HN 0.595 nan 8.310 nan 0.000 0.448 187 E N -0.038 120.328 120.200 0.276 0.000 2.077 187 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 187 E C 2.188 179.040 176.600 0.419 0.000 0.989 187 E CA 1.450 58.078 56.400 0.380 0.000 0.800 187 E CB -0.234 29.705 29.700 0.398 0.000 0.746 187 E HN 0.398 nan 8.360 nan 0.000 0.452 188 V N 1.129 121.240 119.914 0.329 0.000 2.343 188 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 188 V C 2.010 178.273 176.094 0.281 0.000 1.051 188 V CA 1.681 64.159 62.300 0.296 0.000 1.036 188 V CB -0.517 31.425 31.823 0.197 0.000 0.654 188 V HN 0.242 nan 8.190 nan 0.000 0.451 189 F N 0.691 120.685 119.950 0.074 0.000 2.126 189 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 189 F C 2.549 178.376 175.800 0.046 0.000 1.096 189 F CA 2.068 60.084 58.000 0.027 0.000 1.255 189 F CB -0.412 38.491 39.000 -0.162 0.000 0.997 189 F HN 0.264 nan 8.300 nan 0.000 0.479 190 H N -1.493 117.646 119.070 0.115 0.000 2.395 190 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 190 H C 2.289 177.522 175.328 -0.158 0.000 1.070 190 H CA 1.621 57.622 56.048 -0.078 0.000 1.356 190 H CB -0.652 29.089 29.762 -0.034 0.000 1.401 190 H HN 0.420 nan 8.280 nan 0.000 0.524 191 H N 0.185 119.327 119.070 0.121 0.000 2.389 191 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 191 H C 2.347 177.660 175.328 -0.024 0.000 1.081 191 H CA 0.718 56.795 56.048 0.049 0.000 1.345 191 H CB -0.145 29.659 29.762 0.071 0.000 1.393 191 H HN 0.186 nan 8.280 nan 0.000 0.520 192 L N 1.044 122.306 121.223 0.064 0.000 2.046 192 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 192 L C 2.547 179.246 176.870 -0.286 0.000 1.077 192 L CA 1.754 56.560 54.840 -0.056 0.000 0.747 192 L CB -0.857 41.226 42.059 0.040 0.000 0.896 192 L HN 0.143 nan 8.230 nan 0.000 0.432 193 A N -0.562 122.019 122.820 -0.398 0.000 1.908 193 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 193 A C 2.324 179.745 177.584 -0.272 0.000 1.181 193 A CA 2.066 53.798 52.037 -0.508 0.000 0.627 193 A CB -0.515 18.274 19.000 -0.351 0.000 0.818 193 A HN 0.527 nan 8.150 nan 0.000 0.445 194 K N -0.572 119.735 120.400 -0.156 0.000 2.057 194 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 194 K C 1.872 178.425 176.600 -0.079 0.000 1.049 194 K CA 1.398 57.630 56.287 -0.091 0.000 0.931 194 K CB -0.391 32.082 32.500 -0.045 0.000 0.714 194 K HN 0.293 nan 8.250 nan 0.000 0.440 195 V N 1.889 121.760 119.914 -0.072 0.000 2.295 195 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 195 V C 2.206 178.243 176.094 -0.096 0.000 1.049 195 V CA 1.617 63.882 62.300 -0.060 0.000 1.024 195 V CB -0.379 31.421 31.823 -0.039 0.000 0.648 195 V HN 0.279 nan 8.190 nan 0.000 0.447 196 L N -0.389 120.734 121.223 -0.166 0.000 2.056 196 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 196 L C 2.593 179.381 176.870 -0.136 0.000 1.078 196 L CA 1.725 56.459 54.840 -0.177 0.000 0.749 196 L CB -0.628 41.246 42.059 -0.309 0.000 0.901 196 L HN 0.297 nan 8.230 nan 0.000 0.433 197 K N 0.549 120.864 120.400 -0.142 0.000 2.063 197 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 197 K C 2.078 178.641 176.600 -0.062 0.000 1.048 197 K CA 1.468 57.699 56.287 -0.094 0.000 0.928 197 K CB -0.066 32.381 32.500 -0.088 0.000 0.713 197 K HN 0.283 nan 8.250 nan 0.000 0.442 198 A N 1.171 123.956 122.820 -0.058 0.000 2.015 198 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 198 A C 1.635 179.199 177.584 -0.033 0.000 1.163 198 A CA 1.315 53.329 52.037 -0.038 0.000 0.646 198 A CB -0.181 18.801 19.000 -0.030 0.000 0.806 198 A HN 0.290 nan 8.150 nan 0.000 0.448 199 K N -1.243 119.132 120.400 -0.042 0.000 2.487 199 K HA 0.184 4.503 4.320 -0.000 0.000 0.192 199 K C 1.011 177.594 176.600 -0.030 0.000 1.027 199 K CA 0.434 56.701 56.287 -0.033 0.000 1.054 199 K CB -0.099 32.378 32.500 -0.038 0.000 0.824 199 K HN 0.620 nan 8.250 nan 0.000 0.510 200 G N 1.912 110.691 108.800 -0.034 0.000 2.160 200 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 200 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 200 G C 0.071 174.955 174.900 -0.027 0.000 1.008 200 G CA 0.312 45.396 45.100 -0.027 0.000 0.724 200 G HN 0.174 nan 8.290 nan 0.000 0.514 201 M N -0.364 119.211 119.600 -0.041 0.000 2.368 201 M HA 0.348 4.828 4.480 -0.000 0.000 0.311 201 M C 0.687 176.961 176.300 -0.044 0.000 1.168 201 M CA -0.863 54.415 55.300 -0.037 0.000 1.044 201 M CB 0.741 33.315 32.600 -0.045 0.000 1.506 201 M HN 0.162 nan 8.290 nan 0.000 0.475 202 N N 0.256 118.946 118.700 -0.016 0.000 2.497 202 N HA 0.097 4.837 4.740 -0.000 0.000 0.271 202 N C 0.124 175.633 175.510 -0.002 0.000 1.142 202 N CA 0.123 53.175 53.050 0.003 0.000 0.965 202 N CB 0.740 39.248 38.487 0.036 0.000 1.077 202 N HN 0.683 nan 8.380 nan 0.000 0.462 203 T N 0.193 114.749 114.554 0.005 0.000 3.132 203 T HA 0.474 4.824 4.350 -0.000 0.000 0.274 203 T C 0.556 175.391 174.700 0.225 0.000 1.011 203 T CA -0.417 61.703 62.100 0.033 0.000 0.899 203 T CB -0.221 68.567 68.868 -0.133 0.000 1.089 203 T HN 0.521 nan 8.240 nan 0.000 0.543 204 A N 1.779 124.695 122.820 0.160 0.000 2.466 204 A HA 0.602 4.922 4.320 -0.000 0.000 0.238 204 A C 0.606 178.304 177.584 0.190 0.000 1.074 204 A CA -0.278 51.851 52.037 0.152 0.000 0.774 204 A CB 0.031 19.090 19.000 0.098 0.000 1.015 204 A HN 1.074 nan 8.150 nan 0.000 0.498 205 V N 0.109 120.103 119.914 0.134 0.000 2.732 205 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 205 V C 0.664 176.791 176.094 0.055 0.000 1.053 205 V CA -0.110 62.243 62.300 0.088 0.000 0.957 205 V CB 1.049 32.901 31.823 0.049 0.000 1.018 205 V HN 1.283 nan 8.190 nan 0.000 0.452 206 G N 1.123 109.946 108.800 0.038 0.000 2.510 206 G HA2 0.304 4.264 3.960 -0.000 0.000 0.280 206 G HA3 0.304 4.264 3.960 -0.000 0.000 0.280 206 G C 0.192 175.081 174.900 -0.018 0.000 1.386 206 G CA 0.060 45.168 45.100 0.012 0.000 1.047 206 G HN 0.762 nan 8.290 nan 0.000 0.527 207 D N -0.184 120.180 120.400 -0.060 0.000 2.182 207 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 207 D C 1.885 178.147 176.300 -0.064 0.000 0.986 207 D CA 1.203 55.154 54.000 -0.082 0.000 0.847 207 D CB 0.133 40.841 40.800 -0.152 0.000 0.942 207 D HN 0.549 nan 8.370 nan 0.000 0.467 208 E N -1.078 119.101 120.200 -0.034 0.000 2.476 208 E HA 0.373 4.722 4.350 -0.000 0.000 0.196 208 E C 1.212 177.820 176.600 0.013 0.000 1.029 208 E CA 0.323 56.734 56.400 0.017 0.000 0.896 208 E CB 0.672 30.433 29.700 0.102 0.000 1.012 208 E HN 0.163 nan 8.360 nan 0.000 0.475 209 G N 0.183 108.971 108.800 -0.020 0.000 2.157 209 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 209 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 209 G C 0.560 175.399 174.900 -0.102 0.000 0.979 209 G CA -0.171 44.893 45.100 -0.061 0.000 0.650 209 G HN 0.559 nan 8.290 nan 0.000 0.529 210 G N -1.245 107.510 108.800 -0.075 0.000 2.642 210 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 210 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 210 G C -0.523 174.262 174.900 -0.191 0.000 1.345 210 G CA -1.029 43.981 45.100 -0.150 0.000 1.043 210 G HN 0.274 nan 8.290 nan 0.000 0.528 211 Y N -1.150 119.250 120.300 0.167 0.000 2.419 211 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 211 Y C 0.621 176.582 175.900 0.101 0.000 1.162 211 Y CA -0.759 57.402 58.100 0.102 0.000 1.174 211 Y CB 2.263 40.751 38.460 0.046 0.000 1.228 211 Y HN 0.546 nan 8.280 nan 0.000 0.473 212 A N 3.136 126.106 122.820 0.250 0.000 3.297 212 A HA 0.421 4.741 4.320 -0.000 0.000 0.304 212 A C -2.702 174.964 177.584 0.136 0.000 0.963 212 A CA -1.378 50.765 52.037 0.177 0.000 0.935 212 A CB -0.623 18.465 19.000 0.146 0.000 1.093 212 A HN 0.458 nan 8.150 nan 0.000 0.480 213 P HA 0.069 nan 4.420 nan 0.000 0.272 213 P C -0.261 177.075 177.300 0.059 0.000 1.240 213 P CA -0.301 62.838 63.100 0.065 0.000 0.791 213 P CB 0.676 32.391 31.700 0.025 0.000 0.978 214 N N 0.870 119.595 118.700 0.041 0.000 3.193 214 N HA 0.097 4.837 4.740 -0.000 0.000 0.312 214 N C -0.222 175.307 175.510 0.032 0.000 1.261 214 N CA 0.070 53.144 53.050 0.039 0.000 1.208 214 N CB -1.284 37.221 38.487 0.031 0.000 1.471 214 N HN 0.302 nan 8.380 nan 0.000 0.548 215 L N -0.729 120.517 121.223 0.038 0.000 2.436 215 L HA 0.323 4.662 4.340 -0.000 0.000 0.265 215 L C 1.692 178.584 176.870 0.037 0.000 1.168 215 L CA -0.470 54.388 54.840 0.030 0.000 0.815 215 L CB 0.971 43.045 42.059 0.026 0.000 1.109 215 L HN 0.317 nan 8.230 nan 0.000 0.462 216 G N 0.078 108.896 108.800 0.031 0.000 3.088 216 G HA2 0.213 4.173 3.960 -0.000 0.000 0.217 216 G HA3 0.213 4.173 3.960 -0.000 0.000 0.217 216 G C 0.197 175.125 174.900 0.045 0.000 1.159 216 G CA 0.587 45.708 45.100 0.036 0.000 0.760 216 G HN 0.628 nan 8.290 nan 0.000 0.550 217 S N -1.687 114.043 115.700 0.050 0.000 2.595 217 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 217 S C 0.312 174.960 174.600 0.080 0.000 1.145 217 S CA -0.760 57.482 58.200 0.070 0.000 0.825 217 S CB 0.837 64.080 63.200 0.072 0.000 1.107 217 S HN -0.085 nan 8.310 nan 0.000 0.461 218 N N 1.025 119.807 118.700 0.136 0.000 2.166 218 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 218 N C 2.022 177.537 175.510 0.008 0.000 1.019 218 N CA 1.639 54.800 53.050 0.185 0.000 0.856 218 N CB -0.820 37.875 38.487 0.347 0.000 0.993 218 N HN 0.801 nan 8.380 nan 0.000 0.426 219 A N 1.436 124.269 122.820 0.022 0.000 1.908 219 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 219 A C 2.142 179.666 177.584 -0.101 0.000 1.181 219 A CA 1.474 53.489 52.037 -0.037 0.000 0.627 219 A CB -0.643 18.385 19.000 0.047 0.000 0.818 219 A HN 0.348 nan 8.150 nan 0.000 0.445 220 E N -0.459 119.706 120.200 -0.059 0.000 2.118 220 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 220 E C 2.169 178.679 176.600 -0.149 0.000 0.992 220 E CA 0.894 57.253 56.400 -0.067 0.000 0.804 220 E CB -0.209 29.478 29.700 -0.023 0.000 0.741 220 E HN 0.600 nan 8.360 nan 0.000 0.458 221 A N 0.629 123.312 122.820 -0.230 0.000 1.898 221 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 221 A C 2.118 179.353 177.584 -0.583 0.000 1.181 221 A CA 0.963 52.781 52.037 -0.364 0.000 0.620 221 A CB -0.538 18.208 19.000 -0.423 0.000 0.819 221 A HN 0.234 nan 8.150 nan 0.000 0.442 222 L N -0.728 120.015 121.223 -0.800 0.000 2.093 222 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 222 L C 3.089 179.617 176.870 -0.571 0.000 1.085 222 L CA 0.980 55.254 54.840 -0.943 0.000 0.755 222 L CB -0.518 40.643 42.059 -1.497 0.000 0.904 222 L HN 0.426 nan 8.230 nan 0.000 0.435 223 A N 0.171 122.811 122.820 -0.300 0.000 1.883 223 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 223 A C 2.369 179.924 177.584 -0.047 0.000 1.186 223 A CA 2.204 54.221 52.037 -0.034 0.000 0.624 223 A CB -1.060 17.946 19.000 0.011 0.000 0.822 223 A HN 0.323 nan 8.150 nan 0.000 0.444 224 V N -1.619 118.239 119.914 -0.092 0.000 2.427 224 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 224 V C 2.233 178.302 176.094 -0.041 0.000 1.051 224 V CA 1.969 64.234 62.300 -0.058 0.000 1.048 224 V CB -0.957 30.830 31.823 -0.060 0.000 0.666 224 V HN 0.474 nan 8.190 nan 0.000 0.456 225 I N 1.487 122.011 120.570 -0.077 0.000 2.179 225 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 225 I C 3.021 179.144 176.117 0.010 0.000 1.088 225 I CA 1.805 63.087 61.300 -0.030 0.000 1.357 225 I CB -0.785 37.170 38.000 -0.074 0.000 1.051 225 I HN 0.380 nan 8.210 nan 0.000 0.409 226 A N 0.429 123.257 122.820 0.014 0.000 1.908 226 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 226 A C 2.236 179.851 177.584 0.051 0.000 1.181 226 A CA 1.871 53.955 52.037 0.078 0.000 0.627 226 A CB -0.645 18.461 19.000 0.176 0.000 0.818 226 A HN 0.469 nan 8.150 nan 0.000 0.445 227 E N -0.406 119.813 120.200 0.031 0.000 2.058 227 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 227 E C 2.357 178.968 176.600 0.018 0.000 0.997 227 E CA 1.031 57.442 56.400 0.017 0.000 0.801 227 E CB -0.300 29.404 29.700 0.006 0.000 0.746 227 E HN 0.634 nan 8.360 nan 0.000 0.450 228 A N 0.928 123.769 122.820 0.035 0.000 1.902 228 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 228 A C 2.509 180.136 177.584 0.071 0.000 1.181 228 A CA 1.110 53.188 52.037 0.069 0.000 0.623 228 A CB -0.636 18.420 19.000 0.093 0.000 0.818 228 A HN 0.112 nan 8.150 nan 0.000 0.443 229 V N 0.246 120.208 119.914 0.080 0.000 2.343 229 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 229 V C 2.559 178.695 176.094 0.069 0.000 1.051 229 V CA 2.460 64.829 62.300 0.115 0.000 1.036 229 V CB -0.622 31.267 31.823 0.111 0.000 0.654 229 V HN 0.697 nan 8.190 nan 0.000 0.451 230 K N 0.185 120.596 120.400 0.018 0.000 2.057 230 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 230 K C 2.210 178.741 176.600 -0.116 0.000 1.050 230 K CA 1.402 57.671 56.287 -0.031 0.000 0.935 230 K CB -0.356 32.134 32.500 -0.017 0.000 0.715 230 K HN 0.405 nan 8.250 nan 0.000 0.439 231 A N 0.955 123.691 122.820 -0.141 0.000 1.978 231 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 231 A C 2.180 179.360 177.584 -0.674 0.000 1.170 231 A CA 1.906 53.770 52.037 -0.289 0.000 0.636 231 A CB -0.677 18.223 19.000 -0.167 0.000 0.810 231 A HN 0.480 nan 8.150 nan 0.000 0.448 232 A N -1.975 120.522 122.820 -0.539 0.000 2.206 232 A HA 0.399 4.719 4.320 -0.000 0.000 0.211 232 A C 1.798 179.096 177.584 -0.476 0.000 1.158 232 A CA 1.230 52.975 52.037 -0.486 0.000 0.761 232 A CB -0.889 18.165 19.000 0.090 0.000 0.801 232 A HN 1.934 nan 8.150 nan 0.000 0.473 233 G N -2.502 106.058 108.800 -0.400 0.000 2.132 233 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 233 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 233 G C -0.173 174.417 174.900 -0.516 0.000 0.989 233 G CA 0.387 45.231 45.100 -0.427 0.000 0.676 233 G HN 0.427 nan 8.290 nan 0.000 0.522 234 Y N -0.192 120.084 120.300 -0.039 0.000 2.496 234 Y HA 0.649 5.199 4.550 -0.000 0.000 0.331 234 Y C 0.602 176.495 175.900 -0.011 0.000 1.140 234 Y CA -1.365 56.726 58.100 -0.015 0.000 1.166 234 Y CB 1.227 39.686 38.460 -0.000 0.000 1.249 234 Y HN 0.149 nan 8.280 nan 0.000 0.479 235 E N 2.495 122.804 120.200 0.182 0.000 2.081 235 E HA 0.257 4.607 4.350 -0.000 0.000 0.276 235 E C -1.043 175.611 176.600 0.090 0.000 0.950 235 E CA -0.441 56.016 56.400 0.095 0.000 0.776 235 E CB 0.619 30.358 29.700 0.066 0.000 1.094 235 E HN 0.623 nan 8.360 nan 0.000 0.402 236 L N 4.236 125.505 121.223 0.075 0.000 2.499 236 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 236 L C 1.284 178.184 176.870 0.051 0.000 1.195 236 L CA 1.561 56.444 54.840 0.070 0.000 0.882 236 L CB 0.353 42.458 42.059 0.077 0.000 1.133 236 L HN 1.090 nan 8.230 nan 0.000 0.483 237 G N 2.878 111.707 108.800 0.048 0.000 2.253 237 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 237 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 237 G C 1.019 175.936 174.900 0.027 0.000 0.998 237 G CA 0.613 45.733 45.100 0.034 0.000 0.621 237 G HN 0.689 nan 8.290 nan 0.000 0.524 238 K N -0.401 120.019 120.400 0.035 0.000 2.309 238 K HA 0.131 4.451 4.320 -0.000 0.000 0.210 238 K C 1.581 178.205 176.600 0.040 0.000 1.114 238 K CA 0.571 56.879 56.287 0.035 0.000 0.912 238 K CB 0.166 32.688 32.500 0.037 0.000 1.198 238 K HN 0.106 nan 8.250 nan 0.000 0.471 239 D N 0.526 120.959 120.400 0.055 0.000 2.162 239 D HA 0.085 4.725 4.640 -0.000 0.000 0.203 239 D C 0.419 176.714 176.300 -0.009 0.000 0.967 239 D CA 0.927 54.951 54.000 0.040 0.000 0.840 239 D CB 0.691 41.552 40.800 0.102 0.000 0.972 239 D HN 0.202 nan 8.370 nan 0.000 0.482 240 I N 0.688 121.265 120.570 0.011 0.000 2.534 240 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 240 I C -0.071 176.063 176.117 0.029 0.000 1.077 240 I CA -0.473 60.827 61.300 0.000 0.000 1.051 240 I CB 2.321 40.316 38.000 -0.009 0.000 1.234 240 I HN -0.184 nan 8.210 nan 0.000 0.425 241 T N 4.054 118.625 114.554 0.028 0.000 2.937 241 T HA 0.798 5.147 4.350 -0.000 0.000 0.283 241 T C -0.458 174.271 174.700 0.048 0.000 1.012 241 T CA -0.856 61.267 62.100 0.039 0.000 0.997 241 T CB 1.821 70.705 68.868 0.027 0.000 1.136 241 T HN 0.333 nan 8.240 nan 0.000 0.551 242 L N 0.528 121.787 121.223 0.061 0.000 2.342 242 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 242 L C -0.114 176.797 176.870 0.069 0.000 1.008 242 L CA -1.260 53.627 54.840 0.079 0.000 0.818 242 L CB 1.902 44.022 42.059 0.102 0.000 1.296 242 L HN 1.020 nan 8.230 nan 0.000 0.427 243 A N 3.862 126.727 122.820 0.075 0.000 2.454 243 A HA 0.969 5.289 4.320 -0.000 0.000 0.302 243 A C -0.771 176.835 177.584 0.036 0.000 1.079 243 A CA -0.629 51.432 52.037 0.041 0.000 0.731 243 A CB 2.155 21.166 19.000 0.018 0.000 1.299 243 A HN 0.748 nan 8.150 nan 0.000 0.413 244 M N 0.378 119.960 119.600 -0.029 0.000 2.550 244 M HA 0.730 5.210 4.480 -0.000 0.000 0.292 244 M C -1.860 174.368 176.300 -0.119 0.000 1.221 244 M CA -0.636 54.573 55.300 -0.151 0.000 0.873 244 M CB 2.288 34.721 32.600 -0.279 0.000 1.727 244 M HN 0.510 nan 8.290 nan 0.000 0.459 245 D N 1.099 121.408 120.400 -0.153 0.000 2.471 245 D HA 0.429 5.069 4.640 -0.000 0.000 0.245 245 D C -0.122 176.118 176.300 -0.101 0.000 1.116 245 D CA -0.510 53.435 54.000 -0.091 0.000 0.853 245 D CB 1.663 42.430 40.800 -0.056 0.000 1.123 245 D HN 0.756 nan 8.370 nan 0.000 0.540 246 C N 3.172 122.452 119.300 -0.032 0.000 2.464 246 C HA 0.337 4.797 4.460 -0.000 0.000 0.278 246 C C 1.533 176.529 174.990 0.010 0.000 1.375 246 C CA 0.498 59.560 59.018 0.075 0.000 1.761 246 C CB -1.376 26.495 27.740 0.218 0.000 1.944 246 C HN 0.908 nan 8.230 nan 0.000 0.509 247 A N 0.459 123.230 122.820 -0.083 0.000 2.415 247 A HA -0.096 4.224 4.320 -0.000 0.000 0.292 247 A C 1.360 178.733 177.584 -0.352 0.000 1.452 247 A CA 0.908 52.850 52.037 -0.159 0.000 0.750 247 A CB -1.408 17.494 19.000 -0.162 0.000 1.099 247 A HN 1.031 nan 8.150 nan 0.000 0.391 248 A N -0.042 122.521 122.820 -0.429 0.000 2.121 248 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 248 A C 2.289 179.441 177.584 -0.721 0.000 1.154 248 A CA 1.858 53.337 52.037 -0.929 0.000 0.679 248 A CB -0.568 18.088 19.000 -0.574 0.000 0.795 248 A HN 1.374 nan 8.150 nan 0.000 0.458 249 S N 0.351 115.835 115.700 -0.360 0.000 2.420 249 S HA -0.154 4.316 4.470 -0.000 0.000 0.237 249 S C 1.641 176.131 174.600 -0.183 0.000 1.023 249 S CA 1.376 59.461 58.200 -0.193 0.000 0.991 249 S CB -0.221 62.922 63.200 -0.094 0.000 0.792 249 S HN 0.638 nan 8.310 nan 0.000 0.488 250 E N 0.952 120.980 120.200 -0.285 0.000 2.274 250 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 250 E C 1.131 177.710 176.600 -0.036 0.000 0.996 250 E CA 0.674 56.995 56.400 -0.132 0.000 0.840 250 E CB -0.164 29.491 29.700 -0.075 0.000 0.772 250 E HN 0.873 nan 8.360 nan 0.000 0.491 251 F N -2.222 117.731 119.950 0.005 0.000 2.668 251 F HA 0.294 4.821 4.527 -0.000 0.000 0.301 251 F C 0.238 176.032 175.800 -0.011 0.000 1.106 251 F CA -1.208 56.783 58.000 -0.015 0.000 1.289 251 F CB -0.322 38.645 39.000 -0.054 0.000 1.006 251 F HN -0.268 nan 8.300 nan 0.000 0.535 252 Y N 3.612 123.775 120.300 -0.230 0.000 2.365 252 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 252 Y C -0.300 175.455 175.900 -0.243 0.000 1.016 252 Y CA -1.261 56.597 58.100 -0.403 0.000 1.196 252 Y CB 0.500 38.694 38.460 -0.443 0.000 1.167 252 Y HN 0.240 nan 8.280 nan 0.000 0.509 253 K N 4.666 124.769 120.400 -0.495 0.000 2.589 253 K HA 0.246 4.566 4.320 -0.000 0.000 0.253 253 K C -1.247 175.091 176.600 -0.437 0.000 0.974 253 K CA -0.470 55.585 56.287 -0.387 0.000 0.835 253 K CB 0.861 33.256 32.500 -0.175 0.000 1.272 253 K HN 0.625 nan 8.250 nan 0.000 0.444 254 D N 3.252 123.402 120.400 -0.416 0.000 2.772 254 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 254 D C 0.646 176.733 176.300 -0.355 0.000 1.143 254 D CA 2.046 55.860 54.000 -0.309 0.000 0.700 254 D CB -1.226 39.464 40.800 -0.183 0.000 1.076 254 D HN 1.105 nan 8.370 nan 0.000 0.430 255 G N -0.996 107.417 108.800 -0.645 0.000 2.179 255 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 255 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 255 G C 0.353 175.101 174.900 -0.254 0.000 0.977 255 G CA 0.942 45.770 45.100 -0.452 0.000 0.641 255 G HN 0.542 nan 8.290 nan 0.000 0.533 256 K N -1.184 118.987 120.400 -0.380 0.000 2.352 256 K HA 0.678 4.998 4.320 -0.000 0.000 0.240 256 K C -1.189 175.251 176.600 -0.266 0.000 1.017 256 K CA -1.010 55.191 56.287 -0.144 0.000 0.851 256 K CB 1.416 33.903 32.500 -0.022 0.000 1.261 256 K HN 0.073 nan 8.250 nan 0.000 0.451 257 Y N 0.337 120.754 120.300 0.195 0.000 2.356 257 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 257 Y C -0.487 175.503 175.900 0.151 0.000 0.958 257 Y CA -0.982 57.220 58.100 0.170 0.000 1.196 257 Y CB 1.367 39.770 38.460 -0.095 0.000 1.137 257 Y HN 0.069 nan 8.280 nan 0.000 0.485 258 V N 5.821 125.867 119.914 0.220 0.000 2.350 258 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 258 V C -0.159 175.911 176.094 -0.041 0.000 1.028 258 V CA -0.766 61.602 62.300 0.113 0.000 0.860 258 V CB 1.028 32.891 31.823 0.067 0.000 0.990 258 V HN 0.601 nan 8.190 nan 0.000 0.453 259 L N 4.465 125.647 121.223 -0.069 0.000 2.277 259 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 259 L C 1.407 178.223 176.870 -0.089 0.000 1.028 259 L CA -0.403 54.290 54.840 -0.246 0.000 0.835 259 L CB 1.352 43.185 42.059 -0.376 0.000 1.215 259 L HN 0.748 nan 8.230 nan 0.000 0.425 260 A N 3.052 125.820 122.820 -0.086 0.000 1.933 260 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 260 A C 2.068 179.646 177.584 -0.010 0.000 1.175 260 A CA 1.683 53.705 52.037 -0.024 0.000 0.628 260 A CB -0.494 18.501 19.000 -0.008 0.000 0.814 260 A HN 0.860 nan 8.150 nan 0.000 0.444 261 G N -0.902 107.881 108.800 -0.030 0.000 2.559 261 G HA2 0.000 3.960 3.960 -0.000 0.000 0.216 261 G HA3 0.000 3.960 3.960 -0.000 0.000 0.216 261 G C 0.693 175.619 174.900 0.043 0.000 1.126 261 G CA 0.579 45.687 45.100 0.015 0.000 0.778 261 G HN 0.470 nan 8.290 nan 0.000 0.543 262 E N 0.219 120.435 120.200 0.026 0.000 2.815 262 E HA 0.278 4.628 4.350 -0.000 0.000 0.211 262 E C 1.062 177.715 176.600 0.088 0.000 1.004 262 E CA -0.037 56.419 56.400 0.093 0.000 1.173 262 E CB 0.107 29.880 29.700 0.121 0.000 1.163 262 E HN 0.285 nan 8.360 nan 0.000 0.449 263 G N 2.796 111.629 108.800 0.055 0.000 2.225 263 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.264 263 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.264 263 G C 0.500 175.418 174.900 0.029 0.000 1.060 263 G CA 0.475 45.599 45.100 0.040 0.000 0.833 263 G HN 0.422 nan 8.290 nan 0.000 0.498 264 N N -2.552 116.164 118.700 0.026 0.000 2.693 264 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 264 N C 0.878 176.404 175.510 0.028 0.000 1.119 264 N CA 2.854 55.917 53.050 0.021 0.000 0.717 264 N CB -1.269 37.226 38.487 0.012 0.000 1.071 264 N HN 1.778 nan 8.380 nan 0.000 0.555 265 K N -0.248 120.183 120.400 0.051 0.000 2.326 265 K HA 0.714 5.034 4.320 -0.000 0.000 0.275 265 K C 0.480 177.114 176.600 0.058 0.000 1.018 265 K CA 0.329 56.614 56.287 -0.003 0.000 0.962 265 K CB 0.622 33.075 32.500 -0.078 0.000 0.953 265 K HN 0.570 nan 8.250 nan 0.000 0.475 266 A N 1.903 124.694 122.820 -0.048 0.000 2.292 266 A HA 0.812 5.132 4.320 -0.000 0.000 0.319 266 A C -0.932 176.634 177.584 -0.030 0.000 1.206 266 A CA -0.546 51.523 52.037 0.053 0.000 0.835 266 A CB 0.099 19.106 19.000 0.011 0.000 1.164 266 A HN 0.656 nan 8.150 nan 0.000 0.505 267 F N 1.225 121.236 119.950 0.102 0.000 2.495 267 F HA 0.451 4.978 4.527 -0.000 0.000 0.327 267 F C 1.351 177.297 175.800 0.243 0.000 1.103 267 F CA -0.310 57.794 58.000 0.174 0.000 0.949 267 F CB 2.331 41.478 39.000 0.244 0.000 1.142 267 F HN 0.715 nan 8.300 nan 0.000 0.457 268 T N -1.223 113.539 114.554 0.346 0.000 2.748 268 T HA 0.073 4.423 4.350 -0.000 0.000 0.304 268 T C 1.198 176.149 174.700 0.417 0.000 1.041 268 T CA -0.459 61.826 62.100 0.309 0.000 1.033 268 T CB 0.964 69.932 68.868 0.166 0.000 0.995 268 T HN 0.577 nan 8.240 nan 0.000 0.536 269 S N 0.910 116.830 115.700 0.366 0.000 2.374 269 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 269 S C 1.965 176.631 174.600 0.112 0.000 1.037 269 S CA 1.701 60.050 58.200 0.247 0.000 1.024 269 S CB -0.541 62.766 63.200 0.179 0.000 0.861 269 S HN 0.831 nan 8.310 nan 0.000 0.456 270 E N 1.233 121.445 120.200 0.021 0.000 2.046 270 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 270 E C 2.129 178.882 176.600 0.256 0.000 0.982 270 E CA 0.969 57.325 56.400 -0.073 0.000 0.800 270 E CB -0.219 29.265 29.700 -0.360 0.000 0.756 270 E HN 0.553 nan 8.360 nan 0.000 0.449 271 E N -0.335 120.054 120.200 0.316 0.000 2.085 271 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 271 E C 1.750 178.677 176.600 0.546 0.000 0.994 271 E CA 0.866 57.546 56.400 0.466 0.000 0.801 271 E CB -0.184 29.781 29.700 0.441 0.000 0.743 271 E HN 0.187 nan 8.360 nan 0.000 0.453 272 F N 1.461 121.568 119.950 0.261 0.000 2.186 272 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 272 F C 2.311 178.111 175.800 -0.000 0.000 1.090 272 F CA 1.394 59.385 58.000 -0.014 0.000 1.307 272 F CB -0.461 38.392 39.000 -0.245 0.000 1.019 272 F HN -0.124 nan 8.300 nan 0.000 0.489 273 T N -0.490 114.014 114.554 -0.083 0.000 2.720 273 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 273 T C 1.813 176.357 174.700 -0.260 0.000 1.037 273 T CA 1.863 63.827 62.100 -0.228 0.000 1.144 273 T CB -0.471 68.326 68.868 -0.118 0.000 0.864 273 T HN 0.388 nan 8.240 nan 0.000 0.444 274 H N -0.520 118.605 119.070 0.092 0.000 2.428 274 H HA 0.055 4.611 4.556 -0.000 0.000 0.296 274 H C 2.082 177.439 175.328 0.049 0.000 1.062 274 H CA 0.842 56.941 56.048 0.086 0.000 1.350 274 H CB -0.524 29.329 29.762 0.152 0.000 1.403 274 H HN 0.395 nan 8.280 nan 0.000 0.533 275 F N 1.689 121.627 119.950 -0.021 0.000 2.095 275 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 275 F C 2.234 177.886 175.800 -0.246 0.000 1.104 275 F CA 1.062 58.981 58.000 -0.134 0.000 1.232 275 F CB -0.501 38.303 39.000 -0.328 0.000 0.987 275 F HN -0.037 nan 8.300 nan 0.000 0.475 276 L N 0.117 121.139 121.223 -0.336 0.000 2.056 276 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 276 L C 2.551 179.270 176.870 -0.252 0.000 1.078 276 L CA 1.862 56.480 54.840 -0.370 0.000 0.749 276 L CB -0.926 40.891 42.059 -0.403 0.000 0.901 276 L HN 0.256 nan 8.230 nan 0.000 0.433 277 E N 0.562 120.654 120.200 -0.180 0.000 2.058 277 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 277 E C 2.065 178.611 176.600 -0.091 0.000 0.997 277 E CA 1.762 58.101 56.400 -0.102 0.000 0.801 277 E CB 0.012 29.695 29.700 -0.027 0.000 0.746 277 E HN 0.463 nan 8.360 nan 0.000 0.450 278 E N 0.268 120.403 120.200 -0.109 0.000 2.085 278 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 278 E C 2.294 178.804 176.600 -0.149 0.000 0.994 278 E CA 1.242 57.570 56.400 -0.119 0.000 0.801 278 E CB -0.116 29.504 29.700 -0.134 0.000 0.743 278 E HN 0.334 nan 8.360 nan 0.000 0.453 279 L N 0.522 121.599 121.223 -0.244 0.000 2.046 279 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 279 L C 2.878 179.736 176.870 -0.020 0.000 1.077 279 L CA 1.750 56.503 54.840 -0.144 0.000 0.747 279 L CB -0.820 41.111 42.059 -0.213 0.000 0.896 279 L HN 0.396 nan 8.230 nan 0.000 0.432 280 T N -3.392 111.130 114.554 -0.054 0.000 3.007 280 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 280 T C 1.682 176.371 174.700 -0.019 0.000 1.107 280 T CA 0.797 62.886 62.100 -0.019 0.000 1.118 280 T CB -0.110 68.733 68.868 -0.042 0.000 0.889 280 T HN 0.306 nan 8.240 nan 0.000 0.506 281 K N 0.513 120.890 120.400 -0.038 0.000 2.314 281 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 281 K C 2.521 179.077 176.600 -0.073 0.000 1.045 281 K CA 0.684 56.943 56.287 -0.047 0.000 0.988 281 K CB 0.089 32.561 32.500 -0.046 0.000 0.783 281 K HN 0.489 nan 8.250 nan 0.000 0.484 282 Q N -0.887 118.867 119.800 -0.076 0.000 2.339 282 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 282 Q C -0.244 175.506 176.000 -0.416 0.000 0.925 282 Q CA 0.659 56.342 55.803 -0.199 0.000 0.898 282 Q CB 0.420 29.080 28.738 -0.131 0.000 1.013 282 Q HN 0.157 nan 8.270 nan 0.000 0.504 283 Y N -0.154 120.116 120.300 -0.050 0.000 2.545 283 Y HA 0.296 4.846 4.550 -0.000 0.000 0.348 283 Y C -2.191 173.695 175.900 -0.024 0.000 1.002 283 Y CA -2.864 55.214 58.100 -0.036 0.000 1.039 283 Y CB 1.560 39.997 38.460 -0.038 0.000 1.271 283 Y HN -0.140 nan 8.280 nan 0.000 0.467 284 P HA 0.177 nan 4.420 nan 0.000 0.226 284 P C -0.537 176.813 177.300 0.083 0.000 1.783 284 P CA 0.462 63.610 63.100 0.079 0.000 0.980 284 P CB -0.612 31.124 31.700 0.061 0.000 1.967 285 I N 1.564 122.187 120.570 0.088 0.000 2.379 285 I HA 0.006 4.176 4.170 -0.000 0.000 0.290 285 I C 1.664 177.796 176.117 0.025 0.000 1.063 285 I CA -0.153 61.186 61.300 0.065 0.000 1.351 285 I CB 1.345 39.387 38.000 0.070 0.000 1.410 285 I HN 0.001 nan 8.210 nan 0.000 0.505 286 V N 1.483 121.406 119.914 0.016 0.000 3.477 286 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 286 V C 0.372 176.455 176.094 -0.019 0.000 1.433 286 V CA -0.044 62.253 62.300 -0.006 0.000 1.052 286 V CB 0.467 32.286 31.823 -0.006 0.000 0.895 286 V HN 0.616 nan 8.190 nan 0.000 0.438 287 S N 0.326 116.019 115.700 -0.013 0.000 2.572 287 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 287 S C -1.198 173.388 174.600 -0.024 0.000 1.150 287 S CA -0.481 57.704 58.200 -0.024 0.000 0.944 287 S CB 1.567 64.755 63.200 -0.020 0.000 1.071 287 S HN 0.364 nan 8.310 nan 0.000 0.479 288 I N 3.526 124.077 120.570 -0.032 0.000 2.468 288 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 288 I C -0.277 175.830 176.117 -0.017 0.000 1.039 288 I CA -0.490 60.790 61.300 -0.033 0.000 1.074 288 I CB 1.937 39.910 38.000 -0.046 0.000 1.228 288 I HN 0.603 nan 8.210 nan 0.000 0.436 289 E N 5.843 126.033 120.200 -0.017 0.000 2.191 289 E HA 0.166 4.516 4.350 -0.000 0.000 0.278 289 E C -0.755 175.854 176.600 0.015 0.000 0.972 289 E CA -0.442 55.954 56.400 -0.007 0.000 0.804 289 E CB 0.914 30.602 29.700 -0.019 0.000 1.110 289 E HN 0.504 nan 8.360 nan 0.000 0.394 290 D N 3.091 123.520 120.400 0.049 0.000 2.697 290 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 290 D C 0.720 177.067 176.300 0.078 0.000 1.167 290 D CA 1.086 55.152 54.000 0.110 0.000 0.656 290 D CB -1.052 39.752 40.800 0.007 0.000 1.025 290 D HN 0.727 nan 8.370 nan 0.000 0.419 291 G N -0.999 107.855 108.800 0.090 0.000 2.679 291 G HA2 0.224 4.184 3.960 -0.000 0.000 0.212 291 G HA3 0.224 4.184 3.960 -0.000 0.000 0.212 291 G C 0.741 175.499 174.900 -0.236 0.000 1.137 291 G CA 0.315 45.405 45.100 -0.017 0.000 0.787 291 G HN 0.397 nan 8.290 nan 0.000 0.534 292 L N -1.578 119.303 121.223 -0.570 0.000 2.403 292 L HA 0.368 4.708 4.340 -0.000 0.000 0.253 292 L C -0.905 175.762 176.870 -0.338 0.000 1.045 292 L CA -1.241 53.153 54.840 -0.744 0.000 0.845 292 L CB 2.072 43.432 42.059 -1.165 0.000 1.447 292 L HN -0.113 nan 8.230 nan 0.000 0.411 293 D N -0.154 120.088 120.400 -0.263 0.000 2.423 293 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 293 D C 0.935 177.263 176.300 0.047 0.000 1.142 293 D CA 0.159 54.012 54.000 -0.245 0.000 0.884 293 D CB 1.100 41.420 40.800 -0.799 0.000 1.199 293 D HN 0.625 nan 8.370 nan 0.000 0.438 294 E N 0.740 120.995 120.200 0.091 0.000 2.160 294 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 294 E C 1.516 178.312 176.600 0.327 0.000 0.991 294 E CA 1.767 58.272 56.400 0.176 0.000 0.810 294 E CB -0.473 29.285 29.700 0.097 0.000 0.742 294 E HN 0.285 nan 8.360 nan 0.000 0.466 295 S N -0.603 115.237 115.700 0.233 0.000 2.527 295 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 295 S C 0.829 175.643 174.600 0.357 0.000 0.985 295 S CA 0.415 58.771 58.200 0.260 0.000 0.921 295 S CB -0.159 63.143 63.200 0.171 0.000 0.772 295 S HN 0.183 nan 8.310 nan 0.000 0.529 296 D N 0.582 121.168 120.400 0.311 0.000 2.713 296 D HA 0.204 4.844 4.640 -0.000 0.000 0.229 296 D C -0.092 176.451 176.300 0.405 0.000 1.136 296 D CA -0.647 53.502 54.000 0.248 0.000 1.010 296 D CB -0.553 40.243 40.800 -0.008 0.000 1.084 296 D HN 0.346 nan 8.370 nan 0.000 0.495 297 W N 0.690 122.095 121.300 0.175 0.000 2.388 297 W HA -0.049 4.611 4.660 -0.000 0.000 0.294 297 W C 1.783 178.412 176.519 0.183 0.000 1.212 297 W CA 0.327 57.791 57.345 0.200 0.000 1.271 297 W CB -0.160 29.377 29.460 0.129 0.000 1.126 297 W HN 0.235 nan 8.180 nan 0.000 0.535 298 D N -0.881 119.725 120.400 0.344 0.000 2.123 298 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 298 D C 2.416 178.837 176.300 0.202 0.000 0.992 298 D CA 1.945 56.087 54.000 0.238 0.000 0.833 298 D CB -1.083 39.826 40.800 0.181 0.000 0.954 298 D HN 0.202 nan 8.370 nan 0.000 0.455 299 G N -0.149 108.747 108.800 0.160 0.000 2.421 299 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 299 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 299 G C 1.471 176.389 174.900 0.030 0.000 1.171 299 G CA 0.215 45.357 45.100 0.070 0.000 0.775 299 G HN 0.169 nan 8.290 nan 0.000 0.543 300 F N 1.901 121.856 119.950 0.009 0.000 2.171 300 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 300 F C 3.003 178.775 175.800 -0.047 0.000 1.090 300 F CA 0.828 58.773 58.000 -0.092 0.000 1.293 300 F CB -0.361 38.470 39.000 -0.282 0.000 1.013 300 F HN 0.245 nan 8.300 nan 0.000 0.486 301 A N -1.002 121.939 122.820 0.202 0.000 1.902 301 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 301 A C 2.089 179.754 177.584 0.134 0.000 1.181 301 A CA 1.677 53.806 52.037 0.153 0.000 0.623 301 A CB -1.460 17.645 19.000 0.175 0.000 0.818 301 A HN 0.478 nan 8.150 nan 0.000 0.443 302 Y N 0.144 120.469 120.300 0.042 0.000 2.114 302 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 302 Y C 2.638 178.517 175.900 -0.036 0.000 1.143 302 Y CA 2.470 60.578 58.100 0.012 0.000 1.135 302 Y CB -0.470 37.999 38.460 0.015 0.000 0.980 302 Y HN 0.469 nan 8.280 nan 0.000 0.499 303 Q N -0.811 119.003 119.800 0.023 0.000 2.135 303 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 303 Q C 1.883 177.813 176.000 -0.117 0.000 0.981 303 Q CA 2.296 58.037 55.803 -0.104 0.000 0.856 303 Q CB -0.124 28.548 28.738 -0.110 0.000 0.902 303 Q HN 0.505 nan 8.270 nan 0.000 0.425 304 T N 0.426 114.955 114.554 -0.042 0.000 2.812 304 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 304 T C 1.550 176.192 174.700 -0.095 0.000 1.042 304 T CA 1.203 63.272 62.100 -0.052 0.000 1.140 304 T CB -0.051 68.810 68.868 -0.012 0.000 0.870 304 T HN 0.268 nan 8.240 nan 0.000 0.445 305 K N 0.503 120.831 120.400 -0.119 0.000 2.057 305 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 305 K C 2.294 178.776 176.600 -0.198 0.000 1.049 305 K CA 1.004 57.205 56.287 -0.144 0.000 0.931 305 K CB -0.319 32.097 32.500 -0.140 0.000 0.714 305 K HN 0.137 nan 8.250 nan 0.000 0.440 306 V N 1.055 120.780 119.914 -0.315 0.000 2.379 306 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 306 V C 1.943 177.930 176.094 -0.178 0.000 1.044 306 V CA 1.570 63.694 62.300 -0.294 0.000 1.036 306 V CB -0.189 31.352 31.823 -0.470 0.000 0.664 306 V HN 0.274 nan 8.190 nan 0.000 0.453 307 L N -0.605 120.518 121.223 -0.166 0.000 2.672 307 L HA 0.304 4.644 4.340 -0.000 0.000 0.236 307 L C 2.404 179.215 176.870 -0.099 0.000 1.092 307 L CA 0.772 55.539 54.840 -0.122 0.000 0.887 307 L CB -0.495 41.487 42.059 -0.127 0.000 1.168 307 L HN 0.393 nan 8.230 nan 0.000 0.502 308 G N 0.055 108.795 108.800 -0.101 0.000 2.448 308 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 308 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 308 G C 0.995 175.842 174.900 -0.088 0.000 1.127 308 G CA 0.703 45.745 45.100 -0.098 0.000 0.766 308 G HN 0.253 nan 8.290 nan 0.000 0.552 309 D N 0.151 120.507 120.400 -0.074 0.000 2.269 309 D HA 0.099 4.739 4.640 -0.000 0.000 0.208 309 D C 2.459 178.726 176.300 -0.055 0.000 0.963 309 D CA 1.544 55.508 54.000 -0.059 0.000 0.864 309 D CB 0.162 40.932 40.800 -0.049 0.000 0.936 309 D HN 0.537 nan 8.370 nan 0.000 0.505 310 K N -0.194 120.171 120.400 -0.058 0.000 2.425 310 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 310 K C 0.654 177.223 176.600 -0.052 0.000 1.128 310 K CA 0.142 56.399 56.287 -0.050 0.000 1.000 310 K CB 0.958 33.431 32.500 -0.045 0.000 0.961 310 K HN -0.044 nan 8.250 nan 0.000 0.555 311 I N 1.354 121.887 120.570 -0.063 0.000 2.608 311 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 311 I C -0.354 175.719 176.117 -0.074 0.000 1.049 311 I CA -1.264 59.999 61.300 -0.061 0.000 1.063 311 I CB 1.690 39.651 38.000 -0.065 0.000 1.248 311 I HN 0.417 nan 8.210 nan 0.000 0.424 312 Q N 5.487 125.247 119.800 -0.067 0.000 2.296 312 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 312 Q C -1.555 174.401 176.000 -0.073 0.000 0.981 312 Q CA -0.157 55.599 55.803 -0.080 0.000 0.905 312 Q CB 0.749 29.449 28.738 -0.064 0.000 1.186 312 Q HN 0.553 nan 8.270 nan 0.000 0.399 313 L N 5.238 126.404 121.223 -0.095 0.000 2.301 313 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 313 L C -0.968 175.860 176.870 -0.071 0.000 1.022 313 L CA -0.921 53.880 54.840 -0.065 0.000 0.854 313 L CB 1.530 43.555 42.059 -0.057 0.000 1.226 313 L HN 0.437 nan 8.230 nan 0.000 0.429 314 V N 2.232 122.122 119.914 -0.041 0.000 2.364 314 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 314 V C 0.922 176.976 176.094 -0.067 0.000 1.036 314 V CA -0.520 61.766 62.300 -0.023 0.000 0.880 314 V CB 1.221 33.036 31.823 -0.013 0.000 0.991 314 V HN 0.810 nan 8.190 nan 0.000 0.460 315 G N 2.566 111.316 108.800 -0.082 0.000 2.351 315 G HA2 0.338 4.298 3.960 -0.000 0.000 0.287 315 G HA3 0.338 4.298 3.960 -0.000 0.000 0.287 315 G C 0.114 174.963 174.900 -0.085 0.000 1.159 315 G CA -0.074 44.804 45.100 -0.370 0.000 0.929 315 G HN 0.768 nan 8.290 nan 0.000 0.435 316 D N 1.630 121.961 120.400 -0.116 0.000 2.855 316 D HA -0.077 4.563 4.640 -0.000 0.000 0.257 316 D C 1.637 177.918 176.300 -0.033 0.000 1.542 316 D CA 0.251 54.238 54.000 -0.022 0.000 1.164 316 D CB -0.045 40.748 40.800 -0.011 0.000 1.004 316 D HN 0.281 nan 8.370 nan 0.000 0.293 317 D N -0.622 119.751 120.400 -0.046 0.000 2.182 317 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 317 D C 2.130 178.390 176.300 -0.067 0.000 0.986 317 D CA 0.568 54.551 54.000 -0.027 0.000 0.847 317 D CB -0.266 40.523 40.800 -0.020 0.000 0.942 317 D HN 0.188 nan 8.370 nan 0.000 0.467 318 L N -0.744 120.341 121.223 -0.230 0.000 2.043 318 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 318 L C 1.496 178.158 176.870 -0.346 0.000 1.075 318 L CA 1.790 56.347 54.840 -0.472 0.000 0.752 318 L CB -0.479 40.886 42.059 -1.157 0.000 0.891 318 L HN 0.041 nan 8.230 nan 0.000 0.432 319 F N -1.365 118.564 119.950 -0.035 0.000 2.694 319 F HA 0.248 4.775 4.527 -0.000 0.000 0.292 319 F C 1.361 177.179 175.800 0.031 0.000 1.121 319 F CA 0.287 58.292 58.000 0.010 0.000 1.352 319 F CB -0.581 38.403 39.000 -0.027 0.000 1.107 319 F HN -0.097 nan 8.300 nan 0.000 0.597 320 V N -0.409 119.614 119.914 0.181 0.000 5.257 320 V HA -0.371 3.749 4.120 -0.000 0.000 0.265 320 V C 0.358 176.524 176.094 0.120 0.000 0.646 320 V CA 0.629 63.003 62.300 0.123 0.000 0.650 320 V CB -3.281 28.598 31.823 0.093 0.000 0.424 320 V HN 0.567 nan 8.190 nan 0.000 0.862 321 T N -1.326 113.306 114.554 0.130 0.000 3.996 321 T HA -0.251 4.099 4.350 -0.000 0.000 0.348 321 T C 0.181 174.918 174.700 0.062 0.000 0.757 321 T CA 1.538 63.688 62.100 0.083 0.000 1.898 321 T CB -1.567 67.346 68.868 0.075 0.000 1.861 321 T HN 1.377 nan 8.240 nan 0.000 0.821 322 N N 0.822 119.565 118.700 0.071 0.000 2.442 322 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 322 N C 1.211 176.727 175.510 0.010 0.000 1.002 322 N CA 0.202 53.282 53.050 0.050 0.000 0.910 322 N CB 1.803 40.338 38.487 0.079 0.000 1.244 322 N HN 0.296 nan 8.380 nan 0.000 0.492 323 T N 0.452 114.995 114.554 -0.018 0.000 2.833 323 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 323 T C 2.036 176.712 174.700 -0.040 0.000 1.054 323 T CA 1.893 63.959 62.100 -0.057 0.000 1.135 323 T CB -0.227 68.610 68.868 -0.051 0.000 0.869 323 T HN 0.541 nan 8.240 nan 0.000 0.466 324 K N 1.555 121.954 120.400 -0.002 0.000 2.057 324 K HA 0.128 4.448 4.320 -0.000 0.000 0.207 324 K C 2.264 178.896 176.600 0.053 0.000 1.049 324 K CA 1.629 57.925 56.287 0.014 0.000 0.931 324 K CB -1.157 31.354 32.500 0.018 0.000 0.714 324 K HN 0.665 nan 8.250 nan 0.000 0.440 325 I N -0.201 120.432 120.570 0.105 0.000 2.333 325 I HA -0.081 4.088 4.170 -0.000 0.000 0.246 325 I C 2.541 178.817 176.117 0.266 0.000 1.106 325 I CA 0.686 62.140 61.300 0.255 0.000 1.411 325 I CB -0.084 38.124 38.000 0.348 0.000 1.082 325 I HN 0.270 nan 8.210 nan 0.000 0.420 326 L N 1.497 122.705 121.223 -0.024 0.000 2.042 326 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 326 L C 2.459 179.151 176.870 -0.298 0.000 1.076 326 L CA 1.954 56.504 54.840 -0.484 0.000 0.749 326 L CB -0.712 40.986 42.059 -0.602 0.000 0.893 326 L HN 0.107 nan 8.230 nan 0.000 0.432 327 K N -0.517 119.793 120.400 -0.150 0.000 2.063 327 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 327 K C 2.184 178.774 176.600 -0.017 0.000 1.048 327 K CA 1.948 58.168 56.287 -0.111 0.000 0.928 327 K CB -0.225 32.234 32.500 -0.069 0.000 0.713 327 K HN 0.583 nan 8.250 nan 0.000 0.442 328 E N -0.686 119.573 120.200 0.097 0.000 2.077 328 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 328 E C 1.899 178.716 176.600 0.361 0.000 0.989 328 E CA 1.237 57.767 56.400 0.217 0.000 0.800 328 E CB -0.231 29.606 29.700 0.229 0.000 0.746 328 E HN 0.488 nan 8.360 nan 0.000 0.452 329 G N 1.268 110.299 108.800 0.385 0.000 2.440 329 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 329 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 329 G C 1.578 176.544 174.900 0.109 0.000 1.154 329 G CA 0.981 46.216 45.100 0.224 0.000 0.767 329 G HN 0.258 nan 8.290 nan 0.000 0.552 330 I N 0.477 121.003 120.570 -0.073 0.000 2.226 330 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 330 I C 2.750 178.870 176.117 0.004 0.000 1.100 330 I CA 1.294 62.504 61.300 -0.150 0.000 1.374 330 I CB -0.237 37.524 38.000 -0.398 0.000 1.057 330 I HN 0.231 nan 8.210 nan 0.000 0.413 331 E N 0.693 120.909 120.200 0.027 0.000 2.153 331 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 331 E C 1.577 178.238 176.600 0.100 0.000 0.988 331 E CA 0.999 57.433 56.400 0.057 0.000 0.811 331 E CB 0.038 29.774 29.700 0.060 0.000 0.746 331 E HN 0.434 nan 8.360 nan 0.000 0.466 332 K N -0.550 119.942 120.400 0.154 0.000 2.387 332 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 332 K C 0.469 177.157 176.600 0.146 0.000 1.022 332 K CA 0.376 56.771 56.287 0.180 0.000 1.128 332 K CB 1.102 33.782 32.500 0.299 0.000 0.853 332 K HN 0.168 nan 8.250 nan 0.000 0.523 333 G N 2.323 111.201 108.800 0.130 0.000 2.272 333 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 333 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 333 G C -0.119 174.837 174.900 0.094 0.000 1.067 333 G CA -0.212 44.958 45.100 0.118 0.000 0.902 333 G HN 0.184 nan 8.290 nan 0.000 0.500 334 I N 0.391 121.018 120.570 0.094 0.000 2.330 334 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 334 I C 1.073 177.206 176.117 0.027 0.000 1.001 334 I CA 0.265 61.539 61.300 -0.043 0.000 1.193 334 I CB 0.104 37.896 38.000 -0.346 0.000 1.345 334 I HN 1.520 nan 8.210 nan 0.000 0.461 335 A N 6.535 129.305 122.820 -0.084 0.000 6.647 335 A HA -0.247 4.073 4.320 -0.000 0.000 0.236 335 A C 0.365 177.697 177.584 -0.419 0.000 2.220 335 A CA 1.077 53.025 52.037 -0.147 0.000 0.695 335 A CB -1.013 17.918 19.000 -0.115 0.000 0.942 335 A HN 1.119 nan 8.150 nan 0.000 0.371 336 N N -1.610 116.715 118.700 -0.625 0.000 2.162 336 N HA 0.483 5.223 4.740 -0.000 0.000 0.232 336 N C -0.436 174.607 175.510 -0.778 0.000 1.361 336 N CA 1.002 53.321 53.050 -1.218 0.000 0.786 336 N CB 0.721 38.840 38.487 -0.613 0.000 1.290 336 N HN 1.710 nan 8.380 nan 0.000 0.505 337 S N -0.147 115.362 115.700 -0.318 0.000 2.547 337 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 337 S C -2.119 172.585 174.600 0.174 0.000 1.150 337 S CA -0.826 57.366 58.200 -0.014 0.000 0.850 337 S CB 1.002 64.171 63.200 -0.052 0.000 1.118 337 S HN 0.287 nan 8.310 nan 0.000 0.461 338 I N 3.179 123.840 120.570 0.151 0.000 2.533 338 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 338 I C -1.542 174.632 176.117 0.094 0.000 1.056 338 I CA -1.092 60.322 61.300 0.190 0.000 1.057 338 I CB 1.502 39.563 38.000 0.101 0.000 1.240 338 I HN 0.685 nan 8.210 nan 0.000 0.423 339 L N 8.417 129.697 121.223 0.095 0.000 2.313 339 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 339 L C -0.672 176.218 176.870 0.033 0.000 1.092 339 L CA 0.017 54.880 54.840 0.039 0.000 0.831 339 L CB 0.631 42.709 42.059 0.030 0.000 1.159 339 L HN 0.376 nan 8.230 nan 0.000 0.442 340 I N 5.813 126.378 120.570 -0.009 0.000 2.291 340 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 340 I C -0.051 176.022 176.117 -0.073 0.000 1.050 340 I CA -0.294 60.991 61.300 -0.025 0.000 1.245 340 I CB 0.666 38.641 38.000 -0.042 0.000 1.405 340 I HN 0.572 nan 8.210 nan 0.000 0.478 341 K N 6.599 126.985 120.400 -0.022 0.000 2.464 341 K HA 0.243 4.563 4.320 -0.000 0.000 0.252 341 K C 0.825 177.479 176.600 0.091 0.000 1.000 341 K CA -0.562 55.708 56.287 -0.029 0.000 0.951 341 K CB 1.068 33.585 32.500 0.028 0.000 1.183 341 K HN 0.372 nan 8.250 nan 0.000 0.445 342 F N 1.745 121.711 119.950 0.026 0.000 2.250 342 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 342 F C 1.403 177.215 175.800 0.021 0.000 1.077 342 F CA 0.843 58.855 58.000 0.020 0.000 1.348 342 F CB -0.985 38.025 39.000 0.016 0.000 1.040 342 F HN 0.449 nan 8.300 nan 0.000 0.509 343 N N 0.975 119.937 118.700 0.435 0.000 2.467 343 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 343 N C 1.255 176.844 175.510 0.131 0.000 1.106 343 N CA 0.555 53.732 53.050 0.212 0.000 0.892 343 N CB -0.671 37.927 38.487 0.185 0.000 0.969 343 N HN 0.569 nan 8.380 nan 0.000 0.454 344 Q N -0.522 119.355 119.800 0.129 0.000 2.311 344 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 344 Q C 1.071 177.120 176.000 0.082 0.000 0.954 344 Q CA 0.736 56.593 55.803 0.091 0.000 0.885 344 Q CB 0.226 29.015 28.738 0.084 0.000 0.963 344 Q HN 0.344 nan 8.270 nan 0.000 0.471 345 I N -2.237 118.389 120.570 0.093 0.000 3.812 345 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 345 I C 1.106 177.259 176.117 0.059 0.000 1.206 345 I CA 1.333 62.676 61.300 0.072 0.000 1.370 345 I CB 1.028 39.071 38.000 0.071 0.000 1.328 345 I HN 0.167 nan 8.210 nan 0.000 0.453 346 G N 0.406 109.245 108.800 0.066 0.000 2.184 346 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.206 346 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.206 346 G C 0.335 175.236 174.900 0.002 0.000 0.995 346 G CA 0.288 45.408 45.100 0.032 0.000 0.651 346 G HN 0.900 nan 8.290 nan 0.000 0.511 347 S N -0.931 114.776 115.700 0.011 0.000 2.564 347 S HA 0.710 5.180 4.470 -0.000 0.000 0.274 347 S C 0.718 175.320 174.600 0.003 0.000 1.124 347 S CA 0.020 58.214 58.200 -0.010 0.000 0.869 347 S CB 2.061 65.263 63.200 0.004 0.000 1.105 347 S HN 1.106 nan 8.310 nan 0.000 0.472 348 L N 2.420 123.631 121.223 -0.020 0.000 2.046 348 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 348 L C 2.394 179.277 176.870 0.023 0.000 1.077 348 L CA 2.521 57.369 54.840 0.014 0.000 0.747 348 L CB -1.510 40.546 42.059 -0.005 0.000 0.896 348 L HN 0.981 nan 8.230 nan 0.000 0.432 349 T N -0.458 114.100 114.554 0.006 0.000 2.684 349 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 349 T C 1.692 176.397 174.700 0.008 0.000 1.036 349 T CA 1.940 64.041 62.100 0.001 0.000 1.148 349 T CB -0.263 68.604 68.868 -0.002 0.000 0.863 349 T HN 0.483 nan 8.240 nan 0.000 0.436 350 E N 0.301 120.511 120.200 0.016 0.000 2.150 350 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 350 E C 2.430 179.046 176.600 0.028 0.000 0.985 350 E CA 1.151 57.561 56.400 0.018 0.000 0.814 350 E CB -0.175 29.539 29.700 0.023 0.000 0.752 350 E HN 0.384 nan 8.360 nan 0.000 0.466 351 T N 1.535 116.121 114.554 0.053 0.000 2.708 351 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 351 T C 1.915 176.639 174.700 0.040 0.000 1.037 351 T CA 0.806 62.951 62.100 0.075 0.000 1.146 351 T CB -0.172 68.789 68.868 0.155 0.000 0.865 351 T HN 0.101 nan 8.240 nan 0.000 0.435 352 L N 0.777 122.018 121.223 0.030 0.000 2.083 352 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 352 L C 3.030 179.893 176.870 -0.011 0.000 1.083 352 L CA 1.197 56.041 54.840 0.007 0.000 0.752 352 L CB -0.702 41.354 42.059 -0.005 0.000 0.899 352 L HN 0.251 nan 8.230 nan 0.000 0.433 353 A N -0.003 122.810 122.820 -0.012 0.000 1.930 353 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 353 A C 2.524 180.084 177.584 -0.041 0.000 1.175 353 A CA 1.629 53.650 52.037 -0.027 0.000 0.627 353 A CB -0.529 18.457 19.000 -0.023 0.000 0.815 353 A HN 0.401 nan 8.150 nan 0.000 0.443 354 A N -0.054 122.747 122.820 -0.033 0.000 1.897 354 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 354 A C 2.078 179.624 177.584 -0.063 0.000 1.181 354 A CA 1.317 53.321 52.037 -0.055 0.000 0.620 354 A CB -0.552 18.428 19.000 -0.032 0.000 0.821 354 A HN 0.472 nan 8.150 nan 0.000 0.443 355 I N -0.325 120.223 120.570 -0.037 0.000 2.226 355 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 355 I C 2.541 178.630 176.117 -0.046 0.000 1.100 355 I CA 1.921 63.200 61.300 -0.034 0.000 1.374 355 I CB -0.221 37.769 38.000 -0.016 0.000 1.057 355 I HN 0.376 nan 8.210 nan 0.000 0.413 356 K N 1.136 121.507 120.400 -0.047 0.000 2.025 356 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 356 K C 2.328 178.883 176.600 -0.075 0.000 1.049 356 K CA 1.544 57.800 56.287 -0.053 0.000 0.933 356 K CB -0.128 32.344 32.500 -0.047 0.000 0.714 356 K HN 0.172 nan 8.250 nan 0.000 0.438 357 M N 0.510 120.053 119.600 -0.095 0.000 2.082 357 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 357 M C 2.022 178.211 176.300 -0.185 0.000 1.069 357 M CA 2.069 57.285 55.300 -0.140 0.000 1.102 357 M CB -0.203 32.301 32.600 -0.160 0.000 1.336 357 M HN 0.282 nan 8.290 nan 0.000 0.404 358 A N 0.631 123.350 122.820 -0.168 0.000 1.858 358 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 358 A C 2.325 179.872 177.584 -0.061 0.000 1.190 358 A CA 3.006 54.955 52.037 -0.146 0.000 0.617 358 A CB -1.453 17.512 19.000 -0.057 0.000 0.827 358 A HN 0.599 nan 8.150 nan 0.000 0.443 359 K N -0.277 120.097 120.400 -0.042 0.000 2.063 359 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 359 K C 1.650 178.232 176.600 -0.030 0.000 1.048 359 K CA 2.072 58.346 56.287 -0.022 0.000 0.928 359 K CB -1.210 31.274 32.500 -0.027 0.000 0.713 359 K HN 0.550 nan 8.250 nan 0.000 0.442 360 D N -0.133 120.233 120.400 -0.057 0.000 2.178 360 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 360 D C 1.837 178.102 176.300 -0.058 0.000 0.980 360 D CA 1.449 55.415 54.000 -0.058 0.000 0.842 360 D CB -0.096 40.661 40.800 -0.071 0.000 0.948 360 D HN 0.529 nan 8.370 nan 0.000 0.472 361 A N -0.675 122.093 122.820 -0.087 0.000 2.275 361 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 361 A C 1.768 179.392 177.584 0.066 0.000 1.201 361 A CA 0.913 52.899 52.037 -0.086 0.000 0.843 361 A CB -0.043 18.766 19.000 -0.318 0.000 0.873 361 A HN 0.213 nan 8.150 nan 0.000 0.492 362 G N -1.999 106.844 108.800 0.072 0.000 2.162 362 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 362 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 362 G C 0.016 175.027 174.900 0.184 0.000 0.976 362 G CA 0.459 45.621 45.100 0.103 0.000 0.655 362 G HN 0.372 nan 8.290 nan 0.000 0.533 363 Y N 1.831 122.094 120.300 -0.061 0.000 2.326 363 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 363 Y C 1.563 177.428 175.900 -0.059 0.000 1.240 363 Y CA -0.192 57.870 58.100 -0.064 0.000 1.365 363 Y CB 0.689 39.092 38.460 -0.095 0.000 1.289 363 Y HN 0.296 nan 8.280 nan 0.000 0.548 364 T N -0.531 114.065 114.554 0.069 0.000 2.928 364 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 364 T C -0.424 174.294 174.700 0.031 0.000 1.008 364 T CA -0.892 61.222 62.100 0.023 0.000 1.057 364 T CB 1.431 70.287 68.868 -0.020 0.000 1.018 364 T HN 0.764 nan 8.240 nan 0.000 0.493 365 A N 1.817 124.640 122.820 0.006 0.000 2.318 365 A HA 0.673 4.993 4.320 -0.000 0.000 0.317 365 A C -0.538 177.035 177.584 -0.019 0.000 1.159 365 A CA -0.833 51.203 52.037 -0.002 0.000 0.799 365 A CB 1.083 20.076 19.000 -0.011 0.000 1.194 365 A HN 0.823 nan 8.150 nan 0.000 0.479 366 V N 4.934 124.835 119.914 -0.021 0.000 2.313 366 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 366 V C -0.272 175.786 176.094 -0.060 0.000 1.017 366 V CA -0.586 61.690 62.300 -0.040 0.000 0.823 366 V CB 0.949 32.751 31.823 -0.035 0.000 1.010 366 V HN 0.712 nan 8.190 nan 0.000 0.443 367 I N 3.703 124.223 120.570 -0.084 0.000 2.496 367 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 367 I C 0.618 176.639 176.117 -0.159 0.000 1.080 367 I CA 0.800 62.024 61.300 -0.127 0.000 1.404 367 I CB 1.153 39.073 38.000 -0.134 0.000 1.403 367 I HN 0.628 nan 8.210 nan 0.000 0.539 368 S N 5.715 121.308 115.700 -0.177 0.000 2.536 368 S HA 0.462 4.932 4.470 -0.000 0.000 0.298 368 S C -0.186 174.353 174.600 -0.102 0.000 1.083 368 S CA -0.694 57.427 58.200 -0.130 0.000 0.995 368 S CB 0.927 64.108 63.200 -0.032 0.000 1.058 368 S HN 0.767 nan 8.310 nan 0.000 0.488 369 H N 2.124 121.104 119.070 -0.150 0.000 2.430 369 H HA 0.606 5.162 4.556 -0.000 0.000 0.359 369 H C -0.111 175.177 175.328 -0.067 0.000 1.672 369 H CA -1.007 54.970 56.048 -0.119 0.000 1.445 369 H CB 0.397 30.101 29.762 -0.097 0.000 1.642 369 H HN 0.303 nan 8.280 nan 0.000 0.593 370 R N -0.391 120.082 120.500 -0.046 0.000 2.902 370 R HA 0.208 4.548 4.340 -0.000 0.000 0.258 370 R C 1.134 177.222 176.300 -0.353 0.000 1.071 370 R CA -0.808 55.202 56.100 -0.149 0.000 1.024 370 R CB 1.519 31.797 30.300 -0.037 0.000 1.184 370 R HN 0.757 nan 8.270 nan 0.000 0.492 371 S N 0.174 115.721 115.700 -0.255 0.000 2.370 371 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 371 S C 1.106 175.602 174.600 -0.174 0.000 1.033 371 S CA 1.625 59.680 58.200 -0.241 0.000 1.011 371 S CB -0.132 62.975 63.200 -0.156 0.000 0.852 371 S HN 0.726 nan 8.310 nan 0.000 0.457 372 G N 2.294 111.027 108.800 -0.112 0.000 2.475 372 G HA2 0.476 4.436 3.960 -0.000 0.000 0.322 372 G HA3 0.476 4.436 3.960 -0.000 0.000 0.322 372 G C -0.322 174.545 174.900 -0.055 0.000 1.044 372 G CA -0.361 44.696 45.100 -0.072 0.000 1.047 372 G HN 0.035 nan 8.290 nan 0.000 0.436 373 E N 0.415 120.585 120.200 -0.050 0.000 2.303 373 E HA 0.673 5.023 4.350 -0.000 0.000 0.254 373 E C 0.460 177.057 176.600 -0.006 0.000 0.979 373 E CA -0.395 55.994 56.400 -0.019 0.000 0.843 373 E CB 2.060 31.749 29.700 -0.018 0.000 1.245 373 E HN 0.571 nan 8.360 nan 0.000 0.413 374 T N -3.002 111.558 114.554 0.011 0.000 2.742 374 T HA 0.205 4.555 4.350 -0.000 0.000 0.282 374 T C 0.813 175.522 174.700 0.014 0.000 1.025 374 T CA -0.650 61.456 62.100 0.009 0.000 1.020 374 T CB 0.923 69.797 68.868 0.011 0.000 1.317 374 T HN 0.412 nan 8.240 nan 0.000 0.538 375 E N 0.250 120.458 120.200 0.014 0.000 2.472 375 E HA -0.074 4.276 4.350 -0.000 0.000 0.200 375 E C 0.135 176.747 176.600 0.020 0.000 1.046 375 E CA 0.333 56.742 56.400 0.015 0.000 0.871 375 E CB -0.624 29.085 29.700 0.015 0.000 0.806 375 E HN 0.766 nan 8.360 nan 0.000 0.533 376 D N 0.529 120.946 120.400 0.028 0.000 2.443 376 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 376 D C -0.048 176.280 176.300 0.048 0.000 1.136 376 D CA 0.759 54.785 54.000 0.042 0.000 0.879 376 D CB 0.833 41.667 40.800 0.057 0.000 1.195 376 D HN 0.125 nan 8.370 nan 0.000 0.443 377 A N 2.428 125.280 122.820 0.052 0.000 2.610 377 A HA 0.168 4.488 4.320 -0.000 0.000 0.291 377 A C 1.527 179.154 177.584 0.072 0.000 1.116 377 A CA -0.358 51.703 52.037 0.040 0.000 0.963 377 A CB 0.007 19.017 19.000 0.017 0.000 1.220 377 A HN 0.610 nan 8.150 nan 0.000 0.530 378 T N 1.260 115.893 114.554 0.132 0.000 2.803 378 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 378 T C 1.850 176.668 174.700 0.196 0.000 1.052 378 T CA 1.927 64.141 62.100 0.190 0.000 1.136 378 T CB -0.703 68.320 68.868 0.257 0.000 0.864 378 T HN 0.772 nan 8.240 nan 0.000 0.467 379 I N 0.259 120.902 120.570 0.121 0.000 2.567 379 I HA -0.008 4.162 4.170 -0.000 0.000 0.257 379 I C 2.642 178.737 176.117 -0.035 0.000 1.184 379 I CA 1.105 62.377 61.300 -0.047 0.000 1.451 379 I CB -0.684 37.176 38.000 -0.235 0.000 1.089 379 I HN 0.120 nan 8.210 nan 0.000 0.441 380 A N 2.073 124.883 122.820 -0.017 0.000 1.855 380 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 380 A C 1.820 179.417 177.584 0.022 0.000 1.191 380 A CA 2.272 54.294 52.037 -0.024 0.000 0.613 380 A CB -0.949 18.032 19.000 -0.031 0.000 0.829 380 A HN 0.486 nan 8.150 nan 0.000 0.442 381 D N -0.529 119.922 120.400 0.084 0.000 2.149 381 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 381 D C 1.768 178.159 176.300 0.153 0.000 0.990 381 D CA 1.250 55.348 54.000 0.164 0.000 0.839 381 D CB -0.226 40.701 40.800 0.213 0.000 0.948 381 D HN 0.347 nan 8.370 nan 0.000 0.460 382 L N 0.673 121.969 121.223 0.122 0.000 2.017 382 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 382 L C 2.052 178.961 176.870 0.065 0.000 1.073 382 L CA 1.774 56.679 54.840 0.108 0.000 0.745 382 L CB -0.873 41.257 42.059 0.117 0.000 0.894 382 L HN 0.025 nan 8.230 nan 0.000 0.432 383 A N -1.061 121.773 122.820 0.023 0.000 1.908 383 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 383 A C 2.246 179.851 177.584 0.034 0.000 1.181 383 A CA 2.245 54.284 52.037 0.004 0.000 0.627 383 A CB -1.138 17.845 19.000 -0.029 0.000 0.818 383 A HN 0.339 nan 8.150 nan 0.000 0.445 384 V N -0.418 119.524 119.914 0.046 0.000 2.323 384 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 384 V C 2.750 178.969 176.094 0.208 0.000 1.041 384 V CA 1.832 64.171 62.300 0.065 0.000 1.025 384 V CB -1.300 30.479 31.823 -0.075 0.000 0.656 384 V HN 0.606 nan 8.190 nan 0.000 0.451 385 G N 0.011 108.953 108.800 0.237 0.000 2.534 385 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 385 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 385 G C 1.501 176.498 174.900 0.162 0.000 1.128 385 G CA 1.372 46.659 45.100 0.311 0.000 0.784 385 G HN 0.592 nan 8.290 nan 0.000 0.542 386 T N -3.131 111.483 114.554 0.100 0.000 3.069 386 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 386 T C 1.440 176.155 174.700 0.025 0.000 1.053 386 T CA 0.886 63.011 62.100 0.040 0.000 0.964 386 T CB 0.207 69.089 68.868 0.024 0.000 1.005 386 T HN 1.220 nan 8.240 nan 0.000 0.532 387 A N 0.694 123.546 122.820 0.052 0.000 2.640 387 A HA -0.074 4.246 4.320 -0.000 0.000 0.300 387 A C 1.866 179.451 177.584 0.001 0.000 1.499 387 A CA 0.987 53.042 52.037 0.030 0.000 0.759 387 A CB -2.228 16.777 19.000 0.009 0.000 1.048 387 A HN 1.325 nan 8.150 nan 0.000 0.450 388 A N -0.899 121.920 122.820 -0.000 0.000 1.902 388 A HA 0.339 4.658 4.320 -0.000 0.000 0.217 388 A C 2.834 180.399 177.584 -0.031 0.000 1.181 388 A CA 2.506 54.533 52.037 -0.017 0.000 0.623 388 A CB -0.614 18.374 19.000 -0.020 0.000 0.818 388 A HN 2.791 nan 8.150 nan 0.000 0.443 389 G N -2.776 106.000 108.800 -0.039 0.000 2.232 389 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 389 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 389 G C 0.085 174.935 174.900 -0.083 0.000 0.996 389 G CA 0.351 45.410 45.100 -0.069 0.000 0.626 389 G HN 0.726 nan 8.290 nan 0.000 0.509 390 Q N -0.609 119.155 119.800 -0.059 0.000 2.418 390 Q HA 0.785 5.125 4.340 -0.000 0.000 0.282 390 Q C -1.246 174.722 176.000 -0.053 0.000 1.044 390 Q CA -0.715 55.055 55.803 -0.055 0.000 0.813 390 Q CB 3.074 31.780 28.738 -0.053 0.000 1.428 390 Q HN 0.415 nan 8.270 nan 0.000 0.402 391 I N 0.589 121.128 120.570 -0.052 0.000 2.802 391 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 391 I C -1.817 174.234 176.117 -0.111 0.000 1.176 391 I CA -0.594 60.652 61.300 -0.090 0.000 1.025 391 I CB 2.038 39.981 38.000 -0.094 0.000 1.243 391 I HN 0.472 nan 8.210 nan 0.000 0.424 392 K N 4.409 124.694 120.400 -0.192 0.000 2.575 392 K HA 0.360 4.680 4.320 -0.000 0.000 0.236 392 K C -0.824 175.410 176.600 -0.611 0.000 0.976 392 K CA -0.206 55.913 56.287 -0.281 0.000 0.985 392 K CB 1.347 33.725 32.500 -0.204 0.000 1.198 392 K HN 0.661 nan 8.250 nan 0.000 0.464 393 T N 1.794 115.991 114.554 -0.595 0.000 3.399 393 T HA 0.369 4.719 4.350 -0.000 0.000 0.305 393 T C -0.104 174.376 174.700 -0.367 0.000 0.983 393 T CA 0.412 62.101 62.100 -0.684 0.000 0.967 393 T CB 0.119 68.679 68.868 -0.513 0.000 1.186 393 T HN 0.926 nan 8.240 nan 0.000 0.504 394 G N 0.712 109.383 108.800 -0.215 0.000 2.408 394 G HA2 0.122 4.082 3.960 -0.000 0.000 0.682 394 G HA3 0.122 4.082 3.960 -0.000 0.000 0.682 394 G C -0.337 174.640 174.900 0.127 0.000 1.303 394 G CA -0.262 44.903 45.100 0.110 0.000 0.966 394 G HN 0.391 nan 8.290 nan 0.000 0.560 395 S N -1.568 114.154 115.700 0.038 0.000 2.633 395 S HA 0.460 4.930 4.470 -0.000 0.000 0.257 395 S C 1.238 175.687 174.600 -0.251 0.000 1.265 395 S CA 0.544 58.668 58.200 -0.126 0.000 0.980 395 S CB 0.641 63.716 63.200 -0.208 0.000 1.017 395 S HN 1.070 nan 8.310 nan 0.000 0.577 396 M N 2.791 121.977 119.600 -0.690 0.000 3.057 396 M HA 0.319 4.799 4.480 -0.000 0.000 0.246 396 M C -0.392 175.392 176.300 -0.860 0.000 1.289 396 M CA -0.082 54.787 55.300 -0.719 0.000 1.161 396 M CB -1.109 31.083 32.600 -0.680 0.000 1.302 396 M HN 0.540 nan 8.290 nan 0.000 0.483 397 S N -0.429 114.908 115.700 -0.605 0.000 2.596 397 S HA 0.886 5.356 4.470 -0.000 0.000 0.270 397 S C -0.954 173.575 174.600 -0.119 0.000 1.155 397 S CA -1.022 56.995 58.200 -0.306 0.000 0.827 397 S CB 1.648 64.727 63.200 -0.201 0.000 1.130 397 S HN 0.499 nan 8.310 nan 0.000 0.467 398 R N 0.303 120.781 120.500 -0.036 0.000 1.108 398 R HA -0.084 4.256 4.340 -0.000 0.000 0.425 398 R C 0.290 176.592 176.300 0.005 0.000 1.347 398 R CA 0.507 56.605 56.100 -0.003 0.000 1.080 398 R CB -1.697 28.599 30.300 -0.006 0.000 3.248 398 R HN 0.791 nan 8.270 nan 0.000 0.507 399 S N 1.373 117.082 115.700 0.015 0.000 2.474 399 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 399 S C 1.339 175.946 174.600 0.012 0.000 0.997 399 S CA 1.306 59.517 58.200 0.019 0.000 0.949 399 S CB -0.131 63.082 63.200 0.022 0.000 0.766 399 S HN 0.755 nan 8.310 nan 0.000 0.517 400 D N 1.311 121.715 120.400 0.007 0.000 2.263 400 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 400 D C 1.666 177.966 176.300 0.001 0.000 0.971 400 D CA 0.731 54.733 54.000 0.003 0.000 0.867 400 D CB -0.036 40.762 40.800 -0.004 0.000 0.929 400 D HN 0.285 nan 8.370 nan 0.000 0.492 401 R N 0.603 121.106 120.500 0.006 0.000 2.087 401 R HA 0.132 4.472 4.340 -0.000 0.000 0.213 401 R C 2.682 178.960 176.300 -0.036 0.000 1.137 401 R CA 0.217 56.310 56.100 -0.011 0.000 1.022 401 R CB -1.121 29.210 30.300 0.052 0.000 0.920 401 R HN 0.141 nan 8.270 nan 0.000 0.451 402 V N 2.183 122.137 119.914 0.066 0.000 2.759 402 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 402 V C 2.458 178.596 176.094 0.074 0.000 1.080 402 V CA 1.504 63.898 62.300 0.157 0.000 1.101 402 V CB -0.886 30.996 31.823 0.099 0.000 0.698 402 V HN 0.267 nan 8.190 nan 0.000 0.477 403 A N 0.175 123.005 122.820 0.016 0.000 1.978 403 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 403 A C 2.243 179.810 177.584 -0.027 0.000 1.170 403 A CA 2.089 54.129 52.037 0.004 0.000 0.636 403 A CB -0.375 18.627 19.000 0.003 0.000 0.810 403 A HN 0.480 nan 8.150 nan 0.000 0.448 404 K N -1.166 119.167 120.400 -0.112 0.000 2.062 404 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 404 K C 1.644 178.135 176.600 -0.182 0.000 1.051 404 K CA 1.335 57.507 56.287 -0.191 0.000 0.941 404 K CB -0.562 31.740 32.500 -0.330 0.000 0.719 404 K HN 0.572 nan 8.250 nan 0.000 0.440 405 Y N 1.490 121.769 120.300 -0.035 0.000 2.181 405 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 405 Y C 1.844 177.723 175.900 -0.034 0.000 1.146 405 Y CA 1.091 59.166 58.100 -0.042 0.000 1.164 405 Y CB -0.580 37.846 38.460 -0.057 0.000 0.982 405 Y HN 0.125 nan 8.280 nan 0.000 0.515 406 N N -0.072 118.700 118.700 0.119 0.000 2.166 406 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 406 N C 1.873 177.403 175.510 0.034 0.000 1.019 406 N CA 1.295 54.383 53.050 0.064 0.000 0.856 406 N CB -0.476 38.041 38.487 0.049 0.000 0.993 406 N HN 0.363 nan 8.380 nan 0.000 0.426 407 Q N 0.890 120.703 119.800 0.021 0.000 2.119 407 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 407 Q C 2.001 177.996 176.000 -0.009 0.000 0.972 407 Q CA 1.012 56.822 55.803 0.011 0.000 0.847 407 Q CB -0.294 28.450 28.738 0.010 0.000 0.903 407 Q HN 0.361 nan 8.270 nan 0.000 0.433 408 L N -0.366 120.852 121.223 -0.007 0.000 2.046 408 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 408 L C 2.321 179.176 176.870 -0.025 0.000 1.077 408 L CA 1.107 55.936 54.840 -0.018 0.000 0.747 408 L CB -0.483 41.594 42.059 0.031 0.000 0.896 408 L HN 0.292 nan 8.230 nan 0.000 0.432 409 I N -0.469 120.103 120.570 0.003 0.000 2.163 409 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 409 I C 2.791 178.892 176.117 -0.027 0.000 1.085 409 I CA 1.369 62.662 61.300 -0.011 0.000 1.347 409 I CB -0.298 37.705 38.000 0.004 0.000 1.044 409 I HN 0.216 nan 8.210 nan 0.000 0.408 410 R N 0.547 121.037 120.500 -0.017 0.000 2.081 410 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 410 R C 2.305 178.575 176.300 -0.051 0.000 1.131 410 R CA 1.417 57.509 56.100 -0.014 0.000 0.960 410 R CB -0.399 29.910 30.300 0.015 0.000 0.856 410 R HN 0.365 nan 8.270 nan 0.000 0.436 411 I N 0.594 121.095 120.570 -0.115 0.000 2.252 411 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 411 I C 2.636 178.582 176.117 -0.285 0.000 1.102 411 I CA 1.254 62.367 61.300 -0.311 0.000 1.385 411 I CB -0.302 37.400 38.000 -0.497 0.000 1.064 411 I HN 0.257 nan 8.210 nan 0.000 0.414 412 E N 1.264 121.359 120.200 -0.175 0.000 2.077 412 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 412 E C 2.126 178.674 176.600 -0.087 0.000 0.989 412 E CA 1.470 57.796 56.400 -0.122 0.000 0.800 412 E CB -0.043 29.614 29.700 -0.072 0.000 0.746 412 E HN 0.451 nan 8.360 nan 0.000 0.452 413 E N -0.249 119.912 120.200 -0.064 0.000 2.110 413 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 413 E C 1.863 178.445 176.600 -0.030 0.000 0.988 413 E CA 1.079 57.458 56.400 -0.036 0.000 0.804 413 E CB -0.123 29.564 29.700 -0.021 0.000 0.745 413 E HN 0.361 nan 8.360 nan 0.000 0.458 414 A N 0.628 123.424 122.820 -0.039 0.000 1.897 414 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 414 A C 2.130 179.703 177.584 -0.018 0.000 1.181 414 A CA 0.795 52.831 52.037 -0.003 0.000 0.620 414 A CB -0.384 18.651 19.000 0.059 0.000 0.821 414 A HN 0.285 nan 8.150 nan 0.000 0.443 415 L N -1.550 119.616 121.223 -0.094 0.000 2.209 415 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 415 L C 2.109 178.958 176.870 -0.035 0.000 1.094 415 L CA 0.534 55.316 54.840 -0.097 0.000 0.790 415 L CB -0.730 41.171 42.059 -0.263 0.000 0.932 415 L HN 0.632 nan 8.230 nan 0.000 0.447 416 G N 1.459 110.237 108.800 -0.038 0.000 2.665 416 G HA2 -0.442 3.517 3.960 -0.000 0.000 0.326 416 G HA3 -0.442 3.517 3.960 -0.000 0.000 0.326 416 G C 0.974 175.880 174.900 0.009 0.000 1.231 416 G CA 0.678 45.772 45.100 -0.010 0.000 0.992 416 G HN 0.473 nan 8.290 nan 0.000 0.549 417 E N 1.457 121.671 120.200 0.024 0.000 2.333 417 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 417 E C 1.984 178.618 176.600 0.057 0.000 1.007 417 E CA 1.601 58.023 56.400 0.036 0.000 0.845 417 E CB -0.224 29.496 29.700 0.034 0.000 0.766 417 E HN 0.702 nan 8.360 nan 0.000 0.507 418 K N 0.507 120.951 120.400 0.073 0.000 2.487 418 K HA 0.180 4.500 4.320 -0.000 0.000 0.192 418 K C 0.406 177.113 176.600 0.178 0.000 1.027 418 K CA 0.595 56.966 56.287 0.140 0.000 1.054 418 K CB 0.496 33.115 32.500 0.199 0.000 0.824 418 K HN 0.112 nan 8.250 nan 0.000 0.510 419 A N 2.455 125.330 122.820 0.091 0.000 3.030 419 A HA 0.334 4.654 4.320 -0.000 0.000 0.335 419 A C -2.738 174.890 177.584 0.074 0.000 1.089 419 A CA -1.446 50.643 52.037 0.086 0.000 0.807 419 A CB 0.328 19.314 19.000 -0.023 0.000 1.099 419 A HN -0.090 nan 8.150 nan 0.000 0.474 420 P HA 0.043 nan 4.420 nan 0.000 0.267 420 P C -0.818 176.547 177.300 0.109 0.000 1.200 420 P CA 0.435 63.584 63.100 0.081 0.000 0.772 420 P CB 0.211 31.942 31.700 0.052 0.000 0.855 421 Y N 2.923 123.222 120.300 -0.002 0.000 2.385 421 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 421 Y C 1.034 176.931 175.900 -0.005 0.000 0.965 421 Y CA -0.046 58.051 58.100 -0.006 0.000 1.180 421 Y CB 0.263 38.715 38.460 -0.012 0.000 1.139 421 Y HN 0.289 nan 8.280 nan 0.000 0.502 422 N N 3.963 122.483 118.700 -0.300 0.000 2.373 422 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 422 N C 1.065 176.439 175.510 -0.226 0.000 1.082 422 N CA 0.911 53.849 53.050 -0.186 0.000 0.885 422 N CB 0.371 38.774 38.487 -0.141 0.000 0.977 422 N HN 1.011 nan 8.380 nan 0.000 0.462 423 G N 1.768 110.273 108.800 -0.492 0.000 2.528 423 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.262 423 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.262 423 G C 0.732 175.531 174.900 -0.168 0.000 1.200 423 G CA 0.379 45.317 45.100 -0.271 0.000 0.951 423 G HN 0.287 nan 8.290 nan 0.000 0.566 424 R N 1.331 121.790 120.500 -0.068 0.000 2.103 424 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 424 R C 2.775 179.039 176.300 -0.061 0.000 1.142 424 R CA 2.453 58.524 56.100 -0.049 0.000 0.960 424 R CB -0.492 29.797 30.300 -0.019 0.000 0.858 424 R HN 0.716 nan 8.270 nan 0.000 0.439 425 K N -0.043 120.319 120.400 -0.062 0.000 2.360 425 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 425 K C 1.243 177.803 176.600 -0.068 0.000 1.046 425 K CA 1.343 57.596 56.287 -0.056 0.000 0.945 425 K CB -0.008 32.464 32.500 -0.047 0.000 0.750 425 K HN 0.171 nan 8.250 nan 0.000 0.464 426 E N 1.217 121.360 120.200 -0.095 0.000 2.153 426 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 426 E C 0.809 177.367 176.600 -0.071 0.000 0.988 426 E CA 0.679 57.023 56.400 -0.094 0.000 0.811 426 E CB -0.216 29.404 29.700 -0.133 0.000 0.746 426 E HN 0.471 nan 8.360 nan 0.000 0.466 427 I N 2.267 122.797 120.570 -0.066 0.000 2.496 427 I HA -0.017 4.153 4.170 -0.000 0.000 0.285 427 I C 0.654 176.739 176.117 -0.053 0.000 1.080 427 I CA -0.463 60.804 61.300 -0.055 0.000 1.404 427 I CB 0.422 38.394 38.000 -0.047 0.000 1.403 427 I HN -0.264 nan 8.210 nan 0.000 0.539 428 K N 5.033 125.398 120.400 -0.059 0.000 2.436 428 K HA 0.247 4.567 4.320 -0.000 0.000 0.282 428 K C 0.749 177.310 176.600 -0.066 0.000 1.044 428 K CA 1.067 57.313 56.287 -0.068 0.000 1.028 428 K CB -0.007 32.435 32.500 -0.097 0.000 0.919 428 K HN 0.822 nan 8.250 nan 0.000 0.474 429 G N 2.952 111.718 108.800 -0.057 0.000 2.218 429 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 429 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 429 G C -0.565 174.311 174.900 -0.040 0.000 0.994 429 G CA -0.301 44.769 45.100 -0.051 0.000 0.637 429 G HN 0.547 nan 8.290 nan 0.000 0.505 430 Q N 0.737 120.514 119.800 -0.039 0.000 2.271 430 Q HA 0.783 5.123 4.340 -0.000 0.000 0.258 430 Q C 0.411 176.392 176.000 -0.031 0.000 0.936 430 Q CA 0.338 56.121 55.803 -0.032 0.000 0.909 430 Q CB 1.837 30.555 28.738 -0.032 0.000 1.253 430 Q HN 0.763 nan 8.270 nan 0.000 0.440 431 A N 0.000 122.805 122.820 -0.025 0.000 2.254 431 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 431 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 431 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486