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 1gyt_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 E N 0.571 120.554 120.200 -0.360 0.000 2.248 2 E HA 0.800 5.150 4.350 -0.000 0.000 0.272 2 E C -1.717 174.503 176.600 -0.632 0.000 1.008 2 E CA -0.567 55.680 56.400 -0.255 0.000 0.856 2 E CB 1.742 31.366 29.700 -0.127 0.000 1.120 2 E HN 0.415 nan 8.360 nan 0.000 0.397 3 F N 0.204 120.143 119.950 -0.017 0.000 2.613 3 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 3 F C 0.069 175.864 175.800 -0.008 0.000 1.075 3 F CA -0.645 57.335 58.000 -0.034 0.000 0.945 3 F CB 2.166 41.226 39.000 0.100 0.000 1.310 3 F HN 0.523 nan 8.300 nan 0.000 0.467 4 S N -0.196 115.598 115.700 0.156 0.000 2.611 4 S HA 0.837 5.307 4.470 -0.000 0.000 0.268 4 S C -1.510 173.155 174.600 0.108 0.000 1.156 4 S CA -0.815 57.449 58.200 0.107 0.000 0.817 4 S CB 1.245 64.463 63.200 0.030 0.000 1.122 4 S HN 1.083 nan 8.310 nan 0.000 0.466 5 V N -1.412 118.553 119.914 0.084 0.000 3.019 5 V HA 0.922 5.042 4.120 -0.000 0.000 0.317 5 V C -0.667 175.442 176.094 0.024 0.000 1.094 5 V CA -0.795 61.550 62.300 0.075 0.000 1.000 5 V CB 1.360 33.232 31.823 0.082 0.000 1.060 5 V HN 1.151 nan 8.190 nan 0.000 0.443 6 K N 0.346 120.750 120.400 0.007 0.000 2.575 6 K HA 0.562 4.882 4.320 -0.000 0.000 0.279 6 K C -1.126 175.477 176.600 0.004 0.000 0.969 6 K CA -0.546 55.740 56.287 -0.002 0.000 0.868 6 K CB 2.242 34.729 32.500 -0.022 0.000 1.457 6 K HN 0.738 nan 8.250 nan 0.000 0.426 7 S N 0.743 116.458 115.700 0.026 0.000 2.078 7 S HA 0.421 4.891 4.470 -0.000 0.000 0.168 7 S C -0.363 174.282 174.600 0.076 0.000 1.542 7 S CA -0.478 57.752 58.200 0.050 0.000 1.223 7 S CB 0.019 63.247 63.200 0.047 0.000 1.152 7 S HN 0.714 nan 8.310 nan 0.000 0.452 8 G N 1.282 110.144 108.800 0.103 0.000 2.795 8 G HA2 0.708 4.668 3.960 -0.000 0.000 0.267 8 G HA3 0.708 4.668 3.960 -0.000 0.000 0.267 8 G C -0.446 174.621 174.900 0.278 0.000 1.362 8 G CA -0.483 44.710 45.100 0.155 0.000 1.048 8 G HN 0.753 nan 8.290 nan 0.000 0.547 9 S N -1.157 114.695 115.700 0.252 0.000 2.638 9 S HA 0.633 5.103 4.470 -0.000 0.000 0.302 9 S C -2.195 172.460 174.600 0.092 0.000 1.096 9 S CA -1.135 57.174 58.200 0.181 0.000 0.953 9 S CB 2.545 65.784 63.200 0.066 0.000 1.107 9 S HN 0.158 nan 8.310 nan 0.000 0.503 10 P HA -0.119 nan 4.420 nan 0.000 0.213 10 P C 1.357 178.586 177.300 -0.118 0.000 1.170 10 P CA 1.299 64.154 63.100 -0.409 0.000 0.893 10 P CB -0.059 31.314 31.700 -0.546 0.000 0.784 11 E N 0.528 120.677 120.200 -0.086 0.000 2.516 11 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 11 E C 0.891 177.487 176.600 -0.006 0.000 1.069 11 E CA 1.042 57.419 56.400 -0.038 0.000 0.876 11 E CB -0.543 29.137 29.700 -0.034 0.000 0.843 11 E HN 0.317 nan 8.360 nan 0.000 0.530 12 K N 0.042 120.452 120.400 0.018 0.000 2.360 12 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 12 K C 0.336 176.963 176.600 0.046 0.000 1.049 12 K CA -0.237 56.070 56.287 0.032 0.000 1.049 12 K CB 0.589 33.114 32.500 0.043 0.000 0.881 12 K HN -0.007 nan 8.250 nan 0.000 0.542 13 Q N 1.423 121.264 119.800 0.067 0.000 2.304 13 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 13 Q C -0.211 175.813 176.000 0.040 0.000 0.965 13 Q CA 0.482 56.332 55.803 0.079 0.000 0.898 13 Q CB 1.002 29.828 28.738 0.147 0.000 1.196 13 Q HN 0.088 nan 8.270 nan 0.000 0.402 14 R N 1.178 121.693 120.500 0.027 0.000 3.057 14 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 14 R C -0.236 176.066 176.300 0.003 0.000 1.394 14 R CA -0.170 55.935 56.100 0.008 0.000 1.630 14 R CB 0.914 31.216 30.300 0.003 0.000 1.268 14 R HN 0.398 nan 8.270 nan 0.000 0.621 15 S N -0.432 115.272 115.700 0.007 0.000 2.664 15 S HA 0.506 4.976 4.470 -0.000 0.000 0.304 15 S C 1.251 175.842 174.600 -0.014 0.000 1.099 15 S CA -0.287 57.911 58.200 -0.004 0.000 1.003 15 S CB 1.667 64.871 63.200 0.007 0.000 1.092 15 S HN 0.501 nan 8.310 nan 0.000 0.525 16 A N 1.216 124.022 122.820 -0.023 0.000 1.978 16 A HA 0.119 4.439 4.320 -0.000 0.000 0.220 16 A C 1.116 178.685 177.584 -0.025 0.000 1.170 16 A CA 1.235 53.257 52.037 -0.025 0.000 0.636 16 A CB -0.799 18.183 19.000 -0.029 0.000 0.810 16 A HN 0.971 nan 8.150 nan 0.000 0.448 17 C N -0.484 118.803 119.300 -0.021 0.000 3.113 17 C HA 0.571 5.031 4.460 -0.000 0.000 0.376 17 C C -1.217 173.782 174.990 0.016 0.000 1.077 17 C CA -1.026 57.981 59.018 -0.018 0.000 1.253 17 C CB 0.583 28.306 27.740 -0.029 0.000 1.637 17 C HN 0.632 nan 8.230 nan 0.000 0.535 18 I N 3.817 124.411 120.570 0.040 0.000 2.404 18 I HA 0.821 4.991 4.170 -0.000 0.000 0.293 18 I C -0.754 175.433 176.117 0.116 0.000 0.992 18 I CA -0.549 60.828 61.300 0.128 0.000 1.149 18 I CB 1.683 39.767 38.000 0.140 0.000 1.315 18 I HN 0.325 nan 8.210 nan 0.000 0.446 19 V N 6.733 126.760 119.914 0.188 0.000 2.370 19 V HA 0.583 4.703 4.120 -0.000 0.000 0.283 19 V C 0.296 176.517 176.094 0.212 0.000 1.023 19 V CA -0.559 61.828 62.300 0.145 0.000 0.857 19 V CB 1.177 33.067 31.823 0.111 0.000 0.985 19 V HN 0.710 nan 8.190 nan 0.000 0.443 20 V N 2.018 121.993 119.914 0.103 0.000 2.962 20 V HA 1.045 5.165 4.120 -0.000 0.000 0.313 20 V C 0.324 176.425 176.094 0.011 0.000 1.099 20 V CA -0.350 61.994 62.300 0.074 0.000 0.971 20 V CB 1.801 33.612 31.823 -0.019 0.000 1.028 20 V HN 0.878 nan 8.190 nan 0.000 0.430 21 G N 0.791 109.578 108.800 -0.022 0.000 2.477 21 G HA2 0.630 4.590 3.960 -0.000 0.000 0.304 21 G HA3 0.630 4.590 3.960 -0.000 0.000 0.304 21 G C -1.074 173.682 174.900 -0.240 0.000 1.175 21 G CA -0.733 44.270 45.100 -0.161 0.000 0.907 21 G HN 1.266 nan 8.290 nan 0.000 0.509 22 V N 0.631 120.324 119.914 -0.368 0.000 2.711 22 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 22 V C -0.976 174.880 176.094 -0.395 0.000 1.097 22 V CA -0.642 61.496 62.300 -0.270 0.000 0.906 22 V CB 1.337 33.094 31.823 -0.110 0.000 1.015 22 V HN 0.608 nan 8.190 nan 0.000 0.427 23 F N 1.360 121.329 119.950 0.030 0.000 2.375 23 F HA 0.538 5.065 4.527 -0.000 0.000 0.317 23 F C 0.953 176.766 175.800 0.021 0.000 1.124 23 F CA -0.738 57.280 58.000 0.030 0.000 1.050 23 F CB 0.768 39.786 39.000 0.030 0.000 1.314 23 F HN 0.413 nan 8.300 nan 0.000 0.511 24 E N 2.016 122.366 120.200 0.250 0.000 2.249 24 E HA 0.293 4.643 4.350 -0.000 0.000 0.280 24 E C -2.434 174.236 176.600 0.117 0.000 1.016 24 E CA -1.856 54.624 56.400 0.133 0.000 0.830 24 E CB 0.831 30.592 29.700 0.101 0.000 1.081 24 E HN 0.196 nan 8.360 nan 0.000 0.395 25 P HA 0.131 nan 4.420 nan 0.000 0.300 25 P C -0.806 176.527 177.300 0.054 0.000 1.326 25 P CA -0.686 62.449 63.100 0.057 0.000 0.844 25 P CB 0.903 32.626 31.700 0.037 0.000 0.992 26 R N 1.667 122.193 120.500 0.043 0.000 3.013 26 R HA -0.213 4.127 4.340 -0.000 0.000 0.232 26 R C -0.354 175.970 176.300 0.041 0.000 0.854 26 R CA 0.698 56.816 56.100 0.029 0.000 0.580 26 R CB -1.501 28.806 30.300 0.012 0.000 1.030 26 R HN 0.410 nan 8.270 nan 0.000 0.489 27 R N 2.022 122.568 120.500 0.075 0.000 2.312 27 R HA 0.197 4.537 4.340 -0.000 0.000 0.310 27 R C -0.063 176.311 176.300 0.123 0.000 1.064 27 R CA -1.046 55.110 56.100 0.092 0.000 0.983 27 R CB 0.684 31.051 30.300 0.111 0.000 1.139 27 R HN 0.319 nan 8.270 nan 0.000 0.536 28 L N 2.326 123.592 121.223 0.072 0.000 2.527 28 L HA -0.093 4.247 4.340 -0.000 0.000 0.308 28 L C 0.107 177.054 176.870 0.127 0.000 1.294 28 L CA 1.130 56.006 54.840 0.060 0.000 0.838 28 L CB 0.501 42.581 42.059 0.033 0.000 1.077 28 L HN 0.605 nan 8.230 nan 0.000 0.552 29 S N 2.556 118.312 115.700 0.093 0.000 2.562 29 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 29 S C -1.675 173.001 174.600 0.127 0.000 1.281 29 S CA -1.044 57.263 58.200 0.177 0.000 1.045 29 S CB 1.100 64.359 63.200 0.099 0.000 0.962 29 S HN 0.625 nan 8.310 nan 0.000 0.503 30 P HA -0.128 nan 4.420 nan 0.000 0.214 30 P C 1.319 178.649 177.300 0.049 0.000 1.163 30 P CA 1.470 64.621 63.100 0.085 0.000 0.889 30 P CB -0.046 31.707 31.700 0.088 0.000 0.790 31 I N -1.319 119.286 120.570 0.058 0.000 2.399 31 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 31 I C 2.165 178.229 176.117 -0.089 0.000 1.146 31 I CA 1.516 62.815 61.300 -0.001 0.000 1.412 31 I CB -0.673 37.349 38.000 0.036 0.000 1.076 31 I HN -0.035 nan 8.210 nan 0.000 0.432 32 A N 1.304 124.090 122.820 -0.057 0.000 1.850 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.212 32 A C 2.225 179.782 177.584 -0.044 0.000 1.208 32 A CA 1.092 53.082 52.037 -0.079 0.000 0.609 32 A CB -0.712 18.261 19.000 -0.045 0.000 0.860 32 A HN 0.551 nan 8.150 nan 0.000 0.448 33 E N 0.369 120.564 120.200 -0.009 0.000 2.279 33 E HA -0.376 3.974 4.350 -0.000 0.000 0.205 33 E C 1.754 178.350 176.600 -0.007 0.000 1.028 33 E CA 1.717 58.118 56.400 0.002 0.000 0.830 33 E CB -0.624 29.085 29.700 0.015 0.000 0.736 33 E HN 0.790 nan 8.360 nan 0.000 0.478 34 Q N 0.458 120.245 119.800 -0.021 0.000 2.002 34 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 34 Q C 2.382 178.365 176.000 -0.028 0.000 0.988 34 Q CA 1.690 57.478 55.803 -0.024 0.000 0.843 34 Q CB -0.259 28.455 28.738 -0.039 0.000 0.908 34 Q HN 0.299 nan 8.270 nan 0.000 0.420 35 L N 1.111 122.302 121.223 -0.052 0.000 2.265 35 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 35 L C 1.588 178.451 176.870 -0.013 0.000 1.117 35 L CA 1.795 56.605 54.840 -0.049 0.000 0.782 35 L CB -0.282 41.722 42.059 -0.092 0.000 0.914 35 L HN 0.168 nan 8.230 nan 0.000 0.441 36 D N -0.432 119.968 120.400 0.000 0.000 2.234 36 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 36 D C 1.272 177.592 176.300 0.034 0.000 0.962 36 D CA 0.902 54.920 54.000 0.031 0.000 0.855 36 D CB 0.046 40.862 40.800 0.027 0.000 0.951 36 D HN 0.281 nan 8.370 nan 0.000 0.500 37 K N 0.255 120.665 120.400 0.017 0.000 3.165 37 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 37 K C 0.198 176.804 176.600 0.011 0.000 1.111 37 K CA -0.027 56.270 56.287 0.016 0.000 1.216 37 K CB 0.538 33.044 32.500 0.010 0.000 1.229 37 K HN 0.259 nan 8.250 nan 0.000 0.435 38 I N -1.327 119.251 120.570 0.013 0.000 4.983 38 I HA -0.084 4.086 4.170 -0.000 0.000 0.346 38 I C 1.131 177.248 176.117 0.000 0.000 1.261 38 I CA 0.491 61.792 61.300 0.001 0.000 1.406 38 I CB 0.522 38.517 38.000 -0.009 0.000 1.529 38 I HN 0.018 nan 8.210 nan 0.000 0.524 39 S N -0.941 114.772 115.700 0.021 0.000 2.650 39 S HA 0.193 4.662 4.470 -0.000 0.000 0.240 39 S C -0.076 174.578 174.600 0.090 0.000 1.007 39 S CA -0.166 58.051 58.200 0.028 0.000 0.984 39 S CB 0.138 63.370 63.200 0.052 0.000 0.910 39 S HN 0.206 nan 8.310 nan 0.000 0.509 40 D N 1.406 121.846 120.400 0.066 0.000 2.718 40 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 40 D C 0.846 177.197 176.300 0.085 0.000 1.123 40 D CA 1.130 55.170 54.000 0.067 0.000 0.690 40 D CB -1.739 39.100 40.800 0.065 0.000 1.059 40 D HN 0.934 nan 8.370 nan 0.000 0.429 41 G N -0.396 108.450 108.800 0.077 0.000 2.321 41 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.287 41 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.287 41 G C 0.754 175.702 174.900 0.081 0.000 1.018 41 G CA 0.831 45.968 45.100 0.061 0.000 0.855 41 G HN 0.581 nan 8.290 nan 0.000 0.507 42 Y N 0.105 120.406 120.300 0.002 0.000 2.128 42 Y HA -0.092 4.458 4.550 -0.000 0.000 0.284 42 Y C 2.514 178.416 175.900 0.003 0.000 1.154 42 Y CA 2.249 60.352 58.100 0.004 0.000 1.149 42 Y CB -0.202 38.262 38.460 0.006 0.000 0.976 42 Y HN 0.404 nan 8.280 nan 0.000 0.505 43 I N -0.413 120.159 120.570 0.003 0.000 2.277 43 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 43 I C 2.576 178.643 176.117 -0.083 0.000 1.094 43 I CA 1.307 62.559 61.300 -0.079 0.000 1.393 43 I CB -0.658 37.365 38.000 0.038 0.000 1.078 43 I HN 0.276 nan 8.210 nan 0.000 0.417 44 S N 1.534 117.215 115.700 -0.032 0.000 2.419 44 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 44 S C 2.152 176.723 174.600 -0.048 0.000 1.019 44 S CA 0.941 59.125 58.200 -0.026 0.000 0.982 44 S CB -0.608 62.591 63.200 -0.003 0.000 0.789 44 S HN 0.423 nan 8.310 nan 0.000 0.490 45 A N 2.383 125.158 122.820 -0.075 0.000 1.855 45 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 45 A C 2.306 179.823 177.584 -0.112 0.000 1.191 45 A CA 1.299 53.285 52.037 -0.085 0.000 0.613 45 A CB -0.960 17.984 19.000 -0.094 0.000 0.829 45 A HN 0.486 nan 8.150 nan 0.000 0.442 46 L N -0.513 120.597 121.223 -0.188 0.000 1.990 46 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 46 L C 2.601 179.412 176.870 -0.098 0.000 1.072 46 L CA 1.524 56.260 54.840 -0.174 0.000 0.755 46 L CB -0.662 41.248 42.059 -0.248 0.000 0.889 46 L HN 0.385 nan 8.230 nan 0.000 0.432 47 L N -0.762 120.413 121.223 -0.081 0.000 2.189 47 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 47 L C 2.776 179.627 176.870 -0.033 0.000 1.097 47 L CA 1.130 55.943 54.840 -0.046 0.000 0.764 47 L CB -0.448 41.592 42.059 -0.031 0.000 0.900 47 L HN 0.241 nan 8.230 nan 0.000 0.436 48 R N -0.300 120.178 120.500 -0.038 0.000 2.148 48 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 48 R C 2.057 178.342 176.300 -0.025 0.000 1.103 48 R CA 0.785 56.870 56.100 -0.025 0.000 0.983 48 R CB -0.129 30.155 30.300 -0.025 0.000 0.874 48 R HN 0.360 nan 8.270 nan 0.000 0.451 49 R N -0.126 120.353 120.500 -0.035 0.000 2.323 49 R HA 0.036 4.376 4.340 -0.000 0.000 0.198 49 R C 0.674 176.961 176.300 -0.022 0.000 0.988 49 R CA 0.587 56.670 56.100 -0.029 0.000 1.041 49 R CB 0.327 30.604 30.300 -0.038 0.000 0.926 49 R HN 0.338 nan 8.270 nan 0.000 0.476 50 G N 1.572 110.360 108.800 -0.020 0.000 2.212 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 50 G C 0.409 175.299 174.900 -0.015 0.000 1.062 50 G CA -0.035 45.057 45.100 -0.014 0.000 0.815 50 G HN 0.254 nan 8.290 nan 0.000 0.497 51 E N -1.342 118.844 120.200 -0.023 0.000 2.371 51 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 51 E C 1.087 177.676 176.600 -0.018 0.000 1.012 51 E CA 0.634 57.021 56.400 -0.023 0.000 0.860 51 E CB 0.393 30.071 29.700 -0.036 0.000 0.811 51 E HN 0.811 nan 8.360 nan 0.000 0.502 52 L N 0.512 121.724 121.223 -0.018 0.000 2.487 52 L HA 0.175 4.515 4.340 -0.000 0.000 0.261 52 L C 0.489 177.353 176.870 -0.009 0.000 1.223 52 L CA 0.034 54.865 54.840 -0.015 0.000 0.883 52 L CB 0.911 42.957 42.059 -0.023 0.000 1.065 52 L HN -0.240 nan 8.230 nan 0.000 0.488 53 E N 2.456 122.655 120.200 -0.003 0.000 2.219 53 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 53 E C 1.308 177.916 176.600 0.013 0.000 0.998 53 E CA 1.168 57.572 56.400 0.007 0.000 0.818 53 E CB 0.137 29.843 29.700 0.009 0.000 0.741 53 E HN 1.015 nan 8.360 nan 0.000 0.477 54 G N 1.210 110.010 108.800 0.001 0.000 2.179 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 54 G C -0.061 174.840 174.900 0.002 0.000 0.990 54 G CA 0.021 45.117 45.100 -0.006 0.000 0.646 54 G HN 0.154 nan 8.290 nan 0.000 0.517 55 K N 1.358 121.765 120.400 0.011 0.000 2.485 55 K HA 0.328 4.648 4.320 -0.000 0.000 0.277 55 K C -2.381 174.223 176.600 0.007 0.000 0.990 55 K CA -1.056 55.241 56.287 0.017 0.000 0.994 55 K CB 0.362 32.871 32.500 0.015 0.000 0.906 55 K HN 0.087 nan 8.250 nan 0.000 0.488 56 P HA -0.073 nan 4.420 nan 0.000 0.263 56 P C 0.607 177.908 177.300 0.001 0.000 1.195 56 P CA 0.855 63.959 63.100 0.007 0.000 0.762 56 P CB 0.635 32.349 31.700 0.024 0.000 0.799 57 G N 1.901 110.697 108.800 -0.007 0.000 2.238 57 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 57 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 57 G C 0.010 174.907 174.900 -0.005 0.000 0.996 57 G CA -0.444 44.653 45.100 -0.005 0.000 0.632 57 G HN 0.552 nan 8.290 nan 0.000 0.503 58 Q N 1.103 120.899 119.800 -0.008 0.000 2.259 58 Q HA 0.592 4.932 4.340 -0.000 0.000 0.246 58 Q C 0.240 176.232 176.000 -0.014 0.000 0.920 58 Q CA 0.451 56.250 55.803 -0.008 0.000 0.895 58 Q CB 1.566 30.300 28.738 -0.007 0.000 1.220 58 Q HN 0.544 nan 8.270 nan 0.000 0.439 59 T N -1.173 113.375 114.554 -0.010 0.000 2.883 59 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 59 T C -1.372 173.322 174.700 -0.010 0.000 1.117 59 T CA -0.900 61.193 62.100 -0.013 0.000 1.006 59 T CB 1.352 70.216 68.868 -0.008 0.000 1.191 59 T HN 0.351 nan 8.240 nan 0.000 0.508 60 L N 1.575 122.789 121.223 -0.015 0.000 2.476 60 L HA 0.756 5.095 4.340 -0.000 0.000 0.269 60 L C -1.836 175.022 176.870 -0.020 0.000 0.965 60 L CA -0.892 53.941 54.840 -0.012 0.000 0.845 60 L CB 1.746 43.794 42.059 -0.017 0.000 1.259 60 L HN 0.851 nan 8.230 nan 0.000 0.403 61 L N 5.836 127.047 121.223 -0.021 0.000 2.282 61 L HA 0.683 5.023 4.340 -0.000 0.000 0.288 61 L C -1.462 175.359 176.870 -0.080 0.000 1.033 61 L CA -0.106 54.690 54.840 -0.073 0.000 0.807 61 L CB 1.269 43.285 42.059 -0.071 0.000 1.209 61 L HN 0.585 nan 8.230 nan 0.000 0.423 62 L N 5.316 126.459 121.223 -0.134 0.000 2.356 62 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 62 L C -0.811 175.953 176.870 -0.176 0.000 0.996 62 L CA -0.728 54.089 54.840 -0.039 0.000 0.822 62 L CB 1.662 43.780 42.059 0.098 0.000 1.256 62 L HN 0.661 nan 8.230 nan 0.000 0.413 63 H N -0.199 118.930 119.070 0.099 0.000 2.693 63 H HA 0.377 4.933 4.556 -0.000 0.000 0.348 63 H C -0.433 174.951 175.328 0.094 0.000 1.222 63 H CA -0.701 55.377 56.048 0.050 0.000 1.270 63 H CB 0.739 30.569 29.762 0.113 0.000 1.798 63 H HN 0.534 nan 8.280 nan 0.000 0.592 64 H N -1.611 117.529 119.070 0.116 0.000 2.404 64 H HA -0.144 4.412 4.556 -0.000 0.000 0.323 64 H C -0.551 174.718 175.328 -0.097 0.000 1.029 64 H CA 0.238 56.292 56.048 0.010 0.000 1.111 64 H CB -1.876 27.894 29.762 0.013 0.000 1.524 64 H HN 0.095 nan 8.280 nan 0.000 0.394 65 V N 0.722 120.595 119.914 -0.069 0.000 2.740 65 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 65 V C -1.374 174.544 176.094 -0.292 0.000 1.054 65 V CA -1.341 60.783 62.300 -0.293 0.000 1.106 65 V CB 0.782 32.513 31.823 -0.153 0.000 0.957 65 V HN 0.197 nan 8.190 nan 0.000 0.486 66 P HA -0.037 nan 4.420 nan 0.000 0.256 66 P C 0.259 177.477 177.300 -0.137 0.000 1.173 66 P CA 0.498 63.444 63.100 -0.256 0.000 0.768 66 P CB -0.137 31.399 31.700 -0.274 0.000 0.758 67 N N 0.384 119.033 118.700 -0.086 0.000 2.707 67 N HA -0.157 4.583 4.740 -0.000 0.000 0.253 67 N C -0.660 174.821 175.510 -0.048 0.000 0.998 67 N CA 0.671 53.690 53.050 -0.052 0.000 0.751 67 N CB -1.105 37.360 38.487 -0.037 0.000 0.920 67 N HN 0.159 nan 8.380 nan 0.000 0.539 68 V N 1.080 120.960 119.914 -0.056 0.000 2.435 68 V HA 0.218 4.337 4.120 -0.000 0.000 0.290 68 V C 1.830 177.902 176.094 -0.037 0.000 1.030 68 V CA -0.676 61.597 62.300 -0.045 0.000 0.881 68 V CB 2.036 33.828 31.823 -0.052 0.000 0.983 68 V HN 0.190 nan 8.190 nan 0.000 0.445 69 L N 2.097 123.305 121.223 -0.025 0.000 2.275 69 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 69 L C 1.046 177.904 176.870 -0.020 0.000 1.119 69 L CA 0.849 55.678 54.840 -0.018 0.000 0.790 69 L CB -0.070 41.985 42.059 -0.008 0.000 0.919 69 L HN 0.621 nan 8.230 nan 0.000 0.443 70 S N -0.020 115.668 115.700 -0.021 0.000 2.537 70 S HA 0.072 4.542 4.470 -0.000 0.000 0.275 70 S C 1.077 175.650 174.600 -0.045 0.000 1.272 70 S CA -0.621 57.566 58.200 -0.022 0.000 1.050 70 S CB 1.404 64.601 63.200 -0.005 0.000 0.961 70 S HN 0.301 nan 8.310 nan 0.000 0.496 71 E N 2.394 122.563 120.200 -0.052 0.000 2.268 71 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 71 E C 0.047 176.599 176.600 -0.080 0.000 0.995 71 E CA 0.722 57.074 56.400 -0.080 0.000 0.836 71 E CB 0.139 29.796 29.700 -0.071 0.000 0.763 71 E HN 0.439 nan 8.360 nan 0.000 0.491 72 R N 0.391 120.842 120.500 -0.081 0.000 2.604 72 R HA 0.539 4.879 4.340 -0.000 0.000 0.281 72 R C -1.080 175.156 176.300 -0.107 0.000 1.020 72 R CA -0.599 55.407 56.100 -0.157 0.000 0.899 72 R CB 2.078 32.272 30.300 -0.177 0.000 1.205 72 R HN -0.006 nan 8.270 nan 0.000 0.450 73 I N 3.507 124.008 120.570 -0.115 0.000 2.382 73 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 73 I C -0.931 175.151 176.117 -0.059 0.000 1.002 73 I CA -1.021 60.246 61.300 -0.055 0.000 1.135 73 I CB 1.791 39.778 38.000 -0.021 0.000 1.288 73 I HN 0.267 nan 8.210 nan 0.000 0.448 74 L N 8.234 129.437 121.223 -0.032 0.000 2.264 74 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 74 L C -0.665 176.198 176.870 -0.011 0.000 1.039 74 L CA -0.257 54.566 54.840 -0.027 0.000 0.829 74 L CB 0.554 42.603 42.059 -0.016 0.000 1.211 74 L HN 0.381 nan 8.230 nan 0.000 0.427 75 L N 6.524 127.735 121.223 -0.020 0.000 2.326 75 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 75 L C -0.114 176.738 176.870 -0.030 0.000 1.092 75 L CA -0.008 54.817 54.840 -0.025 0.000 0.810 75 L CB 1.232 43.275 42.059 -0.027 0.000 1.153 75 L HN 0.579 nan 8.230 nan 0.000 0.439 76 I N 1.768 122.311 120.570 -0.044 0.000 2.499 76 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 76 I C 0.674 176.737 176.117 -0.090 0.000 1.048 76 I CA -0.612 60.658 61.300 -0.050 0.000 1.062 76 I CB 2.168 40.150 38.000 -0.030 0.000 1.238 76 I HN 0.621 nan 8.210 nan 0.000 0.426 77 G N 3.876 112.634 108.800 -0.070 0.000 2.353 77 G HA2 0.173 4.133 3.960 -0.000 0.000 0.239 77 G HA3 0.173 4.133 3.960 -0.000 0.000 0.239 77 G C 0.230 175.069 174.900 -0.103 0.000 1.295 77 G CA -0.079 44.971 45.100 -0.083 0.000 0.884 77 G HN 0.843 nan 8.290 nan 0.000 0.537 78 C N 2.141 121.342 119.300 -0.165 0.000 3.365 78 C HA 0.621 5.081 4.460 -0.000 0.000 0.266 78 C C 1.633 176.649 174.990 0.043 0.000 1.631 78 C CA 0.072 59.013 59.018 -0.128 0.000 1.789 78 C CB -1.095 26.431 27.740 -0.356 0.000 3.088 78 C HN 1.481 nan 8.230 nan 0.000 0.547 79 G N 2.315 111.158 108.800 0.071 0.000 2.536 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 79 G C -0.469 174.610 174.900 0.299 0.000 1.152 79 G CA -0.016 45.176 45.100 0.152 0.000 0.970 79 G HN 0.482 nan 8.290 nan 0.000 0.549 80 K N 1.681 122.248 120.400 0.278 0.000 2.323 80 K HA 0.463 4.783 4.320 -0.000 0.000 0.259 80 K C 0.193 176.887 176.600 0.156 0.000 0.947 80 K CA -0.505 55.919 56.287 0.227 0.000 0.819 80 K CB 1.933 34.489 32.500 0.093 0.000 1.109 80 K HN 0.612 nan 8.250 nan 0.000 0.429 81 E N 1.762 121.817 120.200 -0.242 0.000 2.516 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.270 81 E C -0.217 176.315 176.600 -0.113 0.000 1.130 81 E CA 0.459 56.569 56.400 -0.483 0.000 1.023 81 E CB 0.197 29.334 29.700 -0.940 0.000 1.004 81 E HN 0.450 nan 8.360 nan 0.000 0.463 82 R N 0.752 121.258 120.500 0.010 0.000 3.538 82 R HA -0.269 4.071 4.340 -0.000 0.000 0.252 82 R C -0.147 176.233 176.300 0.134 0.000 1.050 82 R CA 1.045 57.235 56.100 0.151 0.000 0.699 82 R CB -1.397 28.739 30.300 -0.273 0.000 1.066 82 R HN 0.565 nan 8.270 nan 0.000 0.477 83 E N -0.149 120.129 120.200 0.130 0.000 2.945 83 E HA 0.098 4.448 4.350 -0.000 0.000 0.196 83 E C -0.782 175.883 176.600 0.108 0.000 0.965 83 E CA -0.339 56.116 56.400 0.092 0.000 1.270 83 E CB 0.609 30.348 29.700 0.065 0.000 1.045 83 E HN 0.026 nan 8.360 nan 0.000 0.474 84 L N 3.062 124.365 121.223 0.135 0.000 2.277 84 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 84 L C -0.494 176.409 176.870 0.055 0.000 1.028 84 L CA -0.599 54.314 54.840 0.121 0.000 0.835 84 L CB 0.449 42.616 42.059 0.180 0.000 1.215 84 L HN 0.004 nan 8.230 nan 0.000 0.425 85 D N 1.612 122.041 120.400 0.048 0.000 2.354 85 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 85 D C 0.948 177.276 176.300 0.046 0.000 1.138 85 D CA -0.341 53.668 54.000 0.015 0.000 0.958 85 D CB 0.616 41.420 40.800 0.008 0.000 1.144 85 D HN 0.636 nan 8.370 nan 0.000 0.458 86 E N 0.389 120.601 120.200 0.020 0.000 2.219 86 E HA -0.347 4.003 4.350 -0.000 0.000 0.198 86 E C 1.740 178.418 176.600 0.130 0.000 0.998 86 E CA 0.768 57.222 56.400 0.091 0.000 0.818 86 E CB -0.206 29.511 29.700 0.029 0.000 0.741 86 E HN 0.449 nan 8.360 nan 0.000 0.477 87 R N 1.217 121.754 120.500 0.061 0.000 2.070 87 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 87 R C 2.388 178.717 176.300 0.048 0.000 1.137 87 R CA 2.217 58.339 56.100 0.037 0.000 0.945 87 R CB -0.062 30.240 30.300 0.003 0.000 0.845 87 R HN 0.303 nan 8.270 nan 0.000 0.430 88 Q N -1.348 118.492 119.800 0.067 0.000 2.230 88 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 88 Q C 1.727 177.781 176.000 0.090 0.000 0.963 88 Q CA 1.298 57.140 55.803 0.066 0.000 0.866 88 Q CB -0.269 28.514 28.738 0.076 0.000 0.931 88 Q HN 0.421 nan 8.270 nan 0.000 0.452 89 Y N 2.253 122.559 120.300 0.011 0.000 2.145 89 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 89 Y C 1.817 177.722 175.900 0.008 0.000 1.145 89 Y CA 1.549 59.656 58.100 0.013 0.000 1.148 89 Y CB 0.017 38.479 38.460 0.003 0.000 0.981 89 Y HN -0.148 nan 8.280 nan 0.000 0.507 90 K N -0.045 120.292 120.400 -0.106 0.000 2.063 90 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 90 K C 2.133 178.648 176.600 -0.141 0.000 1.048 90 K CA 1.975 58.156 56.287 -0.177 0.000 0.928 90 K CB -0.235 32.244 32.500 -0.034 0.000 0.713 90 K HN 0.517 nan 8.250 nan 0.000 0.442 91 Q N 0.275 120.032 119.800 -0.072 0.000 2.124 91 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 91 Q C 2.175 178.139 176.000 -0.061 0.000 0.977 91 Q CA 1.325 57.100 55.803 -0.046 0.000 0.850 91 Q CB -0.111 28.617 28.738 -0.017 0.000 0.901 91 Q HN 0.112 nan 8.270 nan 0.000 0.429 92 V N 1.221 121.082 119.914 -0.087 0.000 2.343 92 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 92 V C 2.161 178.192 176.094 -0.104 0.000 1.051 92 V CA 1.435 63.686 62.300 -0.082 0.000 1.036 92 V CB -0.410 31.370 31.823 -0.071 0.000 0.654 92 V HN 0.391 nan 8.190 nan 0.000 0.451 93 I N -0.344 120.105 120.570 -0.201 0.000 2.315 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 93 I C 2.545 178.636 176.117 -0.043 0.000 1.117 93 I CA 1.679 62.892 61.300 -0.145 0.000 1.404 93 I CB -0.592 37.238 38.000 -0.284 0.000 1.071 93 I HN 0.449 nan 8.210 nan 0.000 0.419 94 Q N 1.431 121.199 119.800 -0.053 0.000 2.020 94 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 94 Q C 2.213 178.216 176.000 0.005 0.000 0.982 94 Q CA 1.984 57.783 55.803 -0.007 0.000 0.838 94 Q CB 0.032 28.763 28.738 -0.012 0.000 0.899 94 Q HN 0.115 nan 8.270 nan 0.000 0.423 95 K N -0.162 120.233 120.400 -0.008 0.000 2.032 95 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 95 K C 1.924 178.528 176.600 0.007 0.000 1.048 95 K CA 2.270 58.557 56.287 -0.000 0.000 0.927 95 K CB -0.741 31.755 32.500 -0.007 0.000 0.712 95 K HN 0.260 nan 8.250 nan 0.000 0.441 96 T N 1.672 116.229 114.554 0.006 0.000 2.665 96 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 96 T C 1.702 176.418 174.700 0.027 0.000 1.035 96 T CA 1.547 63.658 62.100 0.019 0.000 1.151 96 T CB -0.191 68.697 68.868 0.034 0.000 0.862 96 T HN 0.087 nan 8.240 nan 0.000 0.438 97 I N 1.812 122.406 120.570 0.040 0.000 2.252 97 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 97 I C 2.245 178.382 176.117 0.032 0.000 1.102 97 I CA 1.247 62.575 61.300 0.047 0.000 1.385 97 I CB -1.007 37.041 38.000 0.081 0.000 1.064 97 I HN 0.279 nan 8.210 nan 0.000 0.414 98 N N 0.429 119.147 118.700 0.030 0.000 2.171 98 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 98 N C 1.802 177.323 175.510 0.019 0.000 1.021 98 N CA 1.580 54.646 53.050 0.026 0.000 0.854 98 N CB -0.322 38.181 38.487 0.026 0.000 0.994 98 N HN 0.309 nan 8.380 nan 0.000 0.426 99 T N 2.341 116.904 114.554 0.016 0.000 2.684 99 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 99 T C 2.152 176.859 174.700 0.011 0.000 1.036 99 T CA 0.684 62.791 62.100 0.013 0.000 1.148 99 T CB -0.277 68.596 68.868 0.009 0.000 0.863 99 T HN 0.146 nan 8.240 nan 0.000 0.436 100 L N 1.105 122.333 121.223 0.007 0.000 2.131 100 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 100 L C 2.205 179.076 176.870 0.001 0.000 1.092 100 L CA 0.901 55.741 54.840 -0.000 0.000 0.759 100 L CB -0.418 41.634 42.059 -0.011 0.000 0.903 100 L HN 0.241 nan 8.230 nan 0.000 0.435 101 N N -0.430 118.272 118.700 0.004 0.000 2.515 101 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 101 N C 0.688 176.204 175.510 0.010 0.000 1.182 101 N CA 0.613 53.666 53.050 0.004 0.000 0.879 101 N CB 0.091 38.582 38.487 0.007 0.000 0.984 101 N HN 0.334 nan 8.380 nan 0.000 0.453 102 D N -0.454 119.955 120.400 0.015 0.000 2.379 102 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 102 D C 1.193 177.509 176.300 0.027 0.000 1.065 102 D CA 0.353 54.365 54.000 0.020 0.000 0.848 102 D CB 0.913 41.726 40.800 0.022 0.000 0.949 102 D HN 0.305 nan 8.370 nan 0.000 0.509 103 T N -3.448 111.123 114.554 0.028 0.000 2.855 103 T HA 0.506 4.856 4.350 -0.000 0.000 0.275 103 T C 1.254 175.971 174.700 0.029 0.000 1.022 103 T CA -0.177 61.950 62.100 0.045 0.000 0.977 103 T CB 1.447 70.347 68.868 0.054 0.000 1.559 103 T HN -0.141 nan 8.240 nan 0.000 0.600 104 G N 0.040 108.861 108.800 0.036 0.000 3.192 104 G HA2 0.294 4.254 3.960 -0.000 0.000 0.239 104 G HA3 0.294 4.254 3.960 -0.000 0.000 0.239 104 G C 0.212 175.115 174.900 0.004 0.000 1.084 104 G CA -0.399 44.711 45.100 0.017 0.000 0.784 104 G HN 0.689 nan 8.290 nan 0.000 0.540 105 S N 1.263 116.965 115.700 0.004 0.000 2.670 105 S HA 0.044 4.514 4.470 -0.000 0.000 0.308 105 S C 1.418 175.997 174.600 -0.034 0.000 1.232 105 S CA 0.123 58.313 58.200 -0.016 0.000 1.126 105 S CB 0.748 63.935 63.200 -0.022 0.000 0.897 105 S HN 0.284 nan 8.310 nan 0.000 0.508 106 M N 1.793 121.371 119.600 -0.038 0.000 2.558 106 M HA 0.007 4.487 4.480 -0.000 0.000 0.255 106 M C 0.381 176.637 176.300 -0.074 0.000 1.113 106 M CA 0.694 55.964 55.300 -0.050 0.000 1.097 106 M CB -0.062 32.513 32.600 -0.042 0.000 1.426 106 M HN 0.714 nan 8.290 nan 0.000 0.488 107 E N -1.275 118.879 120.200 -0.077 0.000 2.429 107 E HA 0.811 5.161 4.350 -0.000 0.000 0.280 107 E C -1.491 175.053 176.600 -0.095 0.000 1.068 107 E CA -1.089 55.247 56.400 -0.106 0.000 0.837 107 E CB 1.095 30.733 29.700 -0.104 0.000 1.357 107 E HN 0.018 nan 8.360 nan 0.000 0.455 108 A N 0.002 122.748 122.820 -0.123 0.000 2.597 108 A HA 0.631 4.950 4.320 -0.000 0.000 0.292 108 A C -1.632 175.876 177.584 -0.127 0.000 1.057 108 A CA -0.703 51.277 52.037 -0.094 0.000 0.674 108 A CB 1.574 20.527 19.000 -0.077 0.000 1.278 108 A HN 0.627 nan 8.150 nan 0.000 0.416 109 V N 0.748 120.623 119.914 -0.064 0.000 2.357 109 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 109 V C -0.084 175.961 176.094 -0.081 0.000 1.018 109 V CA -0.582 61.649 62.300 -0.115 0.000 0.841 109 V CB 0.941 32.744 31.823 -0.033 0.000 0.991 109 V HN 1.058 nan 8.190 nan 0.000 0.437 110 C N 5.697 124.888 119.300 -0.182 0.000 2.330 110 C HA 0.590 5.050 4.460 -0.000 0.000 0.344 110 C C 0.779 175.698 174.990 -0.119 0.000 1.273 110 C CA -0.322 58.688 59.018 -0.013 0.000 1.879 110 C CB -0.176 27.621 27.740 0.095 0.000 2.376 110 C HN 0.850 nan 8.230 nan 0.000 0.534 111 F N 4.165 124.193 119.950 0.131 0.000 2.653 111 F HA 0.276 4.803 4.527 -0.000 0.000 0.304 111 F C 1.497 177.387 175.800 0.151 0.000 1.092 111 F CA 0.013 58.093 58.000 0.133 0.000 1.279 111 F CB -0.025 39.028 39.000 0.089 0.000 1.044 111 F HN 0.530 nan 8.300 nan 0.000 0.564 112 L N -0.310 121.080 121.223 0.279 0.000 2.240 112 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 112 L C 2.365 179.413 176.870 0.297 0.000 1.106 112 L CA 1.361 56.355 54.840 0.257 0.000 0.793 112 L CB -0.983 41.195 42.059 0.198 0.000 0.927 112 L HN 0.205 nan 8.230 nan 0.000 0.446 113 T N -3.164 111.538 114.554 0.247 0.000 2.996 113 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 113 T C 1.343 176.111 174.700 0.114 0.000 1.126 113 T CA 1.008 63.208 62.100 0.165 0.000 1.103 113 T CB -0.248 68.645 68.868 0.042 0.000 0.870 113 T HN 0.449 nan 8.240 nan 0.000 0.528 114 E N 0.188 120.485 120.200 0.161 0.000 2.474 114 E HA 0.270 4.620 4.350 -0.000 0.000 0.194 114 E C 0.365 177.061 176.600 0.160 0.000 1.041 114 E CA -0.341 56.148 56.400 0.148 0.000 0.874 114 E CB 0.062 29.878 29.700 0.192 0.000 0.914 114 E HN 0.523 nan 8.360 nan 0.000 0.498 115 L N 1.260 122.597 121.223 0.189 0.000 2.492 115 L HA -0.042 4.298 4.340 -0.000 0.000 0.280 115 L C 0.632 177.586 176.870 0.141 0.000 1.240 115 L CA 0.143 55.121 54.840 0.230 0.000 0.831 115 L CB 0.067 42.294 42.059 0.281 0.000 1.100 115 L HN 0.150 nan 8.230 nan 0.000 0.505 116 H N 1.404 120.537 119.070 0.105 0.000 2.934 116 H HA 0.345 4.901 4.556 -0.000 0.000 0.273 116 H C -1.026 174.297 175.328 -0.008 0.000 1.121 116 H CA -0.378 55.687 56.048 0.029 0.000 1.451 116 H CB 0.391 30.163 29.762 0.017 0.000 1.469 116 H HN 0.175 nan 8.280 nan 0.000 0.476 117 V N 6.575 126.199 119.914 -0.483 0.000 2.370 117 V HA 0.153 4.273 4.120 -0.000 0.000 0.283 117 V C 0.021 175.818 176.094 -0.494 0.000 1.023 117 V CA -1.106 60.939 62.300 -0.425 0.000 0.857 117 V CB 1.246 32.786 31.823 -0.470 0.000 0.985 117 V HN 0.802 nan 8.190 nan 0.000 0.443 118 K N 3.593 123.786 120.400 -0.344 0.000 2.466 118 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 118 K C 1.391 177.886 176.600 -0.175 0.000 1.048 118 K CA 0.911 57.062 56.287 -0.227 0.000 1.088 118 K CB -0.010 32.439 32.500 -0.086 0.000 0.884 118 K HN 1.127 nan 8.250 nan 0.000 0.478 119 G N 3.088 111.806 108.800 -0.137 0.000 2.228 119 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.270 119 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.270 119 G C -0.147 174.691 174.900 -0.104 0.000 0.976 119 G CA 0.236 45.276 45.100 -0.100 0.000 0.636 119 G HN 0.616 nan 8.290 nan 0.000 0.542 120 R N 1.134 121.559 120.500 -0.125 0.000 2.265 120 R HA 0.374 4.714 4.340 -0.000 0.000 0.328 120 R C 0.521 176.844 176.300 0.037 0.000 0.969 120 R CA -0.339 55.737 56.100 -0.041 0.000 0.832 120 R CB 0.965 31.215 30.300 -0.083 0.000 1.139 120 R HN 0.496 nan 8.270 nan 0.000 0.457 121 N N 2.000 120.818 118.700 0.196 0.000 2.267 121 N HA -0.127 4.612 4.740 -0.000 0.000 0.266 121 N C 0.627 176.206 175.510 0.116 0.000 1.295 121 N CA -0.247 52.895 53.050 0.154 0.000 0.914 121 N CB 0.201 38.807 38.487 0.199 0.000 1.083 121 N HN 0.529 nan 8.380 nan 0.000 0.507 122 N N -1.354 117.394 118.700 0.080 0.000 2.244 122 N HA -0.226 4.514 4.740 -0.000 0.000 0.183 122 N C 1.449 176.965 175.510 0.011 0.000 1.016 122 N CA 0.814 53.885 53.050 0.034 0.000 0.866 122 N CB -0.245 38.263 38.487 0.034 0.000 0.980 122 N HN 0.616 nan 8.380 nan 0.000 0.430 123 Y N 0.208 120.434 120.300 -0.124 0.000 2.145 123 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 123 Y C 1.818 177.516 175.900 -0.337 0.000 1.145 123 Y CA 1.869 59.802 58.100 -0.278 0.000 1.148 123 Y CB -0.802 37.404 38.460 -0.423 0.000 0.981 123 Y HN 0.083 nan 8.280 nan 0.000 0.507 124 W N 0.986 122.270 121.300 -0.027 0.000 2.379 124 W HA -0.120 4.539 4.660 -0.000 0.000 0.307 124 W C 2.440 178.846 176.519 -0.188 0.000 1.200 124 W CA 1.608 58.873 57.345 -0.133 0.000 1.297 124 W CB -0.306 29.147 29.460 -0.012 0.000 1.140 124 W HN -0.131 nan 8.180 nan 0.000 0.507 125 K N -0.065 120.342 120.400 0.012 0.000 2.152 125 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 125 K C 1.688 178.238 176.600 -0.083 0.000 1.048 125 K CA 1.490 57.707 56.287 -0.116 0.000 0.933 125 K CB -0.566 31.778 32.500 -0.259 0.000 0.721 125 K HN 0.099 nan 8.250 nan 0.000 0.447 126 V N 1.007 120.794 119.914 -0.213 0.000 2.302 126 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 126 V C 2.388 178.239 176.094 -0.405 0.000 1.036 126 V CA 1.501 63.580 62.300 -0.369 0.000 1.020 126 V CB -0.453 31.195 31.823 -0.292 0.000 0.657 126 V HN 0.293 nan 8.190 nan 0.000 0.453 127 R N -0.049 120.193 120.500 -0.430 0.000 2.091 127 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 127 R C 2.343 178.517 176.300 -0.210 0.000 1.136 127 R CA 2.050 57.907 56.100 -0.405 0.000 0.959 127 R CB -0.251 29.659 30.300 -0.650 0.000 0.856 127 R HN 0.582 nan 8.270 nan 0.000 0.437 128 Q N -0.412 119.346 119.800 -0.071 0.000 2.084 128 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 128 Q C 2.170 178.142 176.000 -0.048 0.000 0.978 128 Q CA 1.684 57.514 55.803 0.044 0.000 0.844 128 Q CB -0.119 28.752 28.738 0.221 0.000 0.898 128 Q HN 0.491 nan 8.270 nan 0.000 0.426 129 A N 0.175 122.913 122.820 -0.136 0.000 1.883 129 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 129 A C 2.311 179.752 177.584 -0.238 0.000 1.186 129 A CA 1.527 53.394 52.037 -0.283 0.000 0.624 129 A CB -0.827 17.770 19.000 -0.673 0.000 0.822 129 A HN 0.227 nan 8.150 nan 0.000 0.444 130 V N 0.052 119.747 119.914 -0.365 0.000 2.295 130 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 130 V C 2.455 178.367 176.094 -0.303 0.000 1.049 130 V CA 2.385 64.381 62.300 -0.507 0.000 1.024 130 V CB -0.880 30.607 31.823 -0.559 0.000 0.648 130 V HN 0.649 nan 8.190 nan 0.000 0.447 131 E N -0.218 119.873 120.200 -0.182 0.000 2.077 131 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 131 E C 2.275 178.850 176.600 -0.042 0.000 0.989 131 E CA 1.866 58.213 56.400 -0.087 0.000 0.800 131 E CB -0.288 29.383 29.700 -0.048 0.000 0.746 131 E HN 0.575 nan 8.360 nan 0.000 0.452 132 T N 0.721 115.249 114.554 -0.043 0.000 2.867 132 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 132 T C 1.916 176.631 174.700 0.026 0.000 1.057 132 T CA 0.992 63.083 62.100 -0.016 0.000 1.136 132 T CB -0.127 68.712 68.868 -0.049 0.000 0.874 132 T HN 0.234 nan 8.240 nan 0.000 0.466 133 A N 2.058 124.906 122.820 0.047 0.000 1.855 133 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 133 A C 2.322 180.009 177.584 0.173 0.000 1.191 133 A CA 1.157 53.293 52.037 0.164 0.000 0.613 133 A CB -0.313 18.899 19.000 0.353 0.000 0.829 133 A HN 0.191 nan 8.150 nan 0.000 0.442 134 K N -0.290 120.189 120.400 0.132 0.000 2.097 134 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 134 K C 1.921 178.610 176.600 0.147 0.000 1.049 134 K CA 1.661 58.040 56.287 0.153 0.000 0.933 134 K CB -0.329 32.232 32.500 0.102 0.000 0.717 134 K HN 0.628 nan 8.250 nan 0.000 0.442 135 E N 0.654 120.914 120.200 0.101 0.000 2.038 135 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 135 E C 1.666 178.350 176.600 0.141 0.000 1.000 135 E CA 2.141 58.599 56.400 0.098 0.000 0.803 135 E CB -0.304 29.422 29.700 0.043 0.000 0.750 135 E HN 0.186 nan 8.360 nan 0.000 0.448 136 T N 0.646 115.267 114.554 0.112 0.000 2.822 136 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 136 T C 1.517 176.291 174.700 0.124 0.000 1.064 136 T CA 1.302 63.466 62.100 0.106 0.000 1.131 136 T CB -0.157 68.761 68.868 0.085 0.000 0.858 136 T HN 0.166 nan 8.240 nan 0.000 0.483 137 L N -0.793 120.517 121.223 0.145 0.000 2.567 137 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 137 L C 0.720 177.668 176.870 0.130 0.000 1.119 137 L CA -0.312 54.603 54.840 0.124 0.000 0.871 137 L CB -0.302 41.831 42.059 0.124 0.000 1.036 137 L HN 0.243 nan 8.230 nan 0.000 0.459 138 Y N 2.099 122.447 120.300 0.080 0.000 2.610 138 Y HA 0.114 4.664 4.550 -0.000 0.000 0.332 138 Y C 0.659 176.619 175.900 0.100 0.000 1.201 138 Y CA -0.219 57.937 58.100 0.093 0.000 1.465 138 Y CB 0.567 39.081 38.460 0.092 0.000 1.283 138 Y HN 0.108 nan 8.280 nan 0.000 0.563 139 S N 5.683 120.966 115.700 -0.695 0.000 2.579 139 S HA 0.572 5.042 4.470 -0.000 0.000 0.272 139 S C -1.563 172.712 174.600 -0.542 0.000 1.141 139 S CA -0.919 57.038 58.200 -0.404 0.000 0.843 139 S CB 1.475 64.577 63.200 -0.164 0.000 1.122 139 S HN 0.624 nan 8.310 nan 0.000 0.468 140 F N 1.970 121.732 119.950 -0.314 0.000 2.686 140 F HA 0.492 5.019 4.527 -0.000 0.000 0.365 140 F C -0.454 175.302 175.800 -0.073 0.000 1.196 140 F CA -0.821 57.080 58.000 -0.165 0.000 1.198 140 F CB 1.037 40.056 39.000 0.031 0.000 1.454 140 F HN 0.705 nan 8.300 nan 0.000 0.539 141 D N 2.655 122.862 120.400 -0.321 0.000 2.431 141 D HA -0.042 4.598 4.640 -0.000 0.000 0.213 141 D C 1.784 177.887 176.300 -0.330 0.000 1.130 141 D CA 0.272 54.123 54.000 -0.249 0.000 0.834 141 D CB 0.417 41.133 40.800 -0.141 0.000 0.985 141 D HN 0.556 nan 8.370 nan 0.000 0.504 142 Q N 0.383 119.856 119.800 -0.545 0.000 2.248 142 Q HA -0.117 4.223 4.340 -0.000 0.000 0.208 142 Q C 1.682 177.504 176.000 -0.296 0.000 0.984 142 Q CA 0.926 56.482 55.803 -0.412 0.000 0.875 142 Q CB -0.365 28.094 28.738 -0.466 0.000 0.910 142 Q HN 0.379 nan 8.270 nan 0.000 0.433 143 L N -0.065 120.972 121.223 -0.310 0.000 2.667 143 L HA 0.253 4.592 4.340 -0.000 0.000 0.232 143 L C 0.414 177.226 176.870 -0.097 0.000 1.138 143 L CA -0.156 54.591 54.840 -0.154 0.000 0.921 143 L CB 0.239 42.245 42.059 -0.088 0.000 1.180 143 L HN -0.037 nan 8.230 nan 0.000 0.487 144 K N 0.307 120.642 120.400 -0.107 0.000 2.143 144 K HA 0.221 4.541 4.320 -0.000 0.000 0.272 144 K C 1.098 177.662 176.600 -0.060 0.000 1.001 144 K CA -0.023 56.226 56.287 -0.063 0.000 0.915 144 K CB 1.718 34.186 32.500 -0.053 0.000 1.047 144 K HN -0.048 nan 8.250 nan 0.000 0.458 145 T N -1.549 112.980 114.554 -0.042 0.000 3.014 145 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 145 T C 0.927 175.608 174.700 -0.031 0.000 1.060 145 T CA 0.105 62.182 62.100 -0.037 0.000 1.040 145 T CB 0.097 68.947 68.868 -0.030 0.000 0.971 145 T HN 0.296 nan 8.240 nan 0.000 0.497 146 N N 2.581 121.265 118.700 -0.027 0.000 2.118 146 N HA 0.159 4.899 4.740 -0.000 0.000 0.199 146 N C 0.487 175.982 175.510 -0.024 0.000 1.050 146 N CA 0.819 53.857 53.050 -0.021 0.000 1.009 146 N CB -0.492 37.986 38.487 -0.014 0.000 1.219 146 N HN 0.736 nan 8.380 nan 0.000 0.519 147 K N -0.593 119.794 120.400 -0.021 0.000 2.365 147 K HA -0.257 4.063 4.320 -0.000 0.000 0.354 147 K C -0.351 176.235 176.600 -0.022 0.000 1.535 147 K CA 1.425 57.699 56.287 -0.023 0.000 0.919 147 K CB -1.231 31.249 32.500 -0.034 0.000 1.108 147 K HN 0.590 nan 8.250 nan 0.000 0.893 148 S N -0.381 115.305 115.700 -0.023 0.000 2.906 148 S HA 0.138 4.608 4.470 -0.000 0.000 0.195 148 S C -1.164 173.423 174.600 -0.021 0.000 0.778 148 S CA 0.131 58.319 58.200 -0.021 0.000 0.980 148 S CB -0.902 62.288 63.200 -0.015 0.000 1.469 148 S HN 1.355 nan 8.310 nan 0.000 0.550 149 E N -0.626 119.557 120.200 -0.027 0.000 6.993 149 E HA -0.121 4.229 4.350 -0.000 0.000 0.276 149 E C -2.592 173.995 176.600 -0.021 0.000 1.113 149 E CA -0.118 56.265 56.400 -0.028 0.000 1.400 149 E CB -2.468 27.217 29.700 -0.025 0.000 0.936 149 E HN 0.360 nan 8.360 nan 0.000 0.285 150 P HA -0.119 nan 4.420 nan 0.000 0.272 150 P C -0.284 177.011 177.300 -0.008 0.000 1.225 150 P CA -0.095 62.997 63.100 -0.012 0.000 0.800 150 P CB 0.469 32.162 31.700 -0.013 0.000 0.894 151 R N 2.869 123.367 120.500 -0.003 0.000 2.205 151 R HA 0.177 4.517 4.340 -0.000 0.000 0.342 151 R C -0.587 175.712 176.300 -0.002 0.000 1.058 151 R CA -0.145 55.953 56.100 -0.003 0.000 0.904 151 R CB 0.135 30.435 30.300 0.001 0.000 1.089 151 R HN 0.366 nan 8.270 nan 0.000 0.471 152 R N 5.264 125.760 120.500 -0.007 0.000 2.629 152 R HA 0.248 4.588 4.340 -0.000 0.000 0.275 152 R C -2.125 174.163 176.300 -0.020 0.000 1.719 152 R CA -1.687 54.406 56.100 -0.011 0.000 1.472 152 R CB 1.348 31.643 30.300 -0.008 0.000 1.237 152 R HN 0.440 nan 8.270 nan 0.000 0.589 153 P HA -0.022 nan 4.420 nan 0.000 0.224 153 P C 0.435 177.710 177.300 -0.042 0.000 1.157 153 P CA 0.004 63.088 63.100 -0.026 0.000 0.799 153 P CB 0.406 32.096 31.700 -0.018 0.000 0.809 154 L N 1.289 122.483 121.223 -0.049 0.000 2.536 154 L HA 0.092 4.432 4.340 -0.000 0.000 0.282 154 L C 1.067 177.872 176.870 -0.108 0.000 1.147 154 L CA 0.527 55.320 54.840 -0.079 0.000 0.936 154 L CB -0.486 41.526 42.059 -0.078 0.000 1.279 154 L HN -0.154 nan 8.230 nan 0.000 0.461 155 R N 3.049 123.480 120.500 -0.114 0.000 2.334 155 R HA 0.215 4.554 4.340 -0.000 0.000 0.216 155 R C -0.279 175.902 176.300 -0.197 0.000 0.905 155 R CA 0.140 56.163 56.100 -0.129 0.000 1.064 155 R CB 0.378 30.625 30.300 -0.087 0.000 1.046 155 R HN 0.505 nan 8.270 nan 0.000 0.508 156 K N 0.553 120.809 120.400 -0.241 0.000 2.542 156 K HA 0.358 4.678 4.320 -0.000 0.000 0.259 156 K C -1.484 174.886 176.600 -0.383 0.000 0.932 156 K CA -0.539 55.557 56.287 -0.317 0.000 0.820 156 K CB 2.738 35.114 32.500 -0.208 0.000 1.345 156 K HN -0.150 nan 8.250 nan 0.000 0.432 157 M N 2.405 121.677 119.600 -0.547 0.000 2.271 157 M HA 0.379 4.858 4.480 -0.000 0.000 0.285 157 M C -1.907 174.048 176.300 -0.575 0.000 1.059 157 M CA -0.723 54.239 55.300 -0.563 0.000 0.940 157 M CB 1.846 34.038 32.600 -0.681 0.000 1.636 157 M HN 0.368 nan 8.290 nan 0.000 0.460 158 V N 5.446 125.090 119.914 -0.449 0.000 2.427 158 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 158 V C -0.948 174.909 176.094 -0.394 0.000 1.034 158 V CA -0.297 61.805 62.300 -0.329 0.000 0.893 158 V CB 1.448 33.157 31.823 -0.190 0.000 0.982 158 V HN 0.704 nan 8.190 nan 0.000 0.452 159 F N 3.219 123.143 119.950 -0.043 0.000 2.415 159 F HA 0.408 4.935 4.527 -0.000 0.000 0.348 159 F C 0.505 176.217 175.800 -0.148 0.000 1.119 159 F CA -0.850 57.105 58.000 -0.074 0.000 1.069 159 F CB 1.033 40.038 39.000 0.008 0.000 1.124 159 F HN 0.439 nan 8.300 nan 0.000 0.472 160 N N 2.520 121.170 118.700 -0.082 0.000 2.422 160 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 160 N C -1.152 174.347 175.510 -0.020 0.000 1.063 160 N CA -0.378 52.556 53.050 -0.195 0.000 0.959 160 N CB 0.885 38.957 38.487 -0.692 0.000 1.087 160 N HN 0.382 nan 8.380 nan 0.000 0.483 161 V N 2.941 122.866 119.914 0.019 0.000 2.532 161 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 161 V C -1.849 174.286 176.094 0.068 0.000 1.041 161 V CA -1.799 60.530 62.300 0.048 0.000 0.926 161 V CB 1.581 33.427 31.823 0.039 0.000 0.992 161 V HN 0.561 nan 8.190 nan 0.000 0.457 162 P HA -0.096 nan 4.420 nan 0.000 0.212 162 P C 0.644 177.988 177.300 0.073 0.000 1.174 162 P CA 1.693 64.847 63.100 0.089 0.000 0.934 162 P CB -0.027 31.720 31.700 0.079 0.000 0.791 163 T N -1.092 113.495 114.554 0.055 0.000 2.952 163 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 163 T C 1.132 175.854 174.700 0.037 0.000 1.024 163 T CA -0.680 61.446 62.100 0.044 0.000 1.029 163 T CB 1.167 70.057 68.868 0.036 0.000 1.094 163 T HN -0.029 nan 8.240 nan 0.000 0.515 164 R N 0.455 120.974 120.500 0.031 0.000 2.285 164 R HA 0.036 4.376 4.340 -0.000 0.000 0.213 164 R C 2.177 178.488 176.300 0.019 0.000 1.068 164 R CA 0.615 56.730 56.100 0.025 0.000 1.004 164 R CB -0.001 30.312 30.300 0.022 0.000 0.873 164 R HN 0.465 nan 8.270 nan 0.000 0.467 165 R N 0.914 121.425 120.500 0.019 0.000 2.092 165 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 165 R C 1.409 177.716 176.300 0.013 0.000 1.119 165 R CA 0.946 57.054 56.100 0.013 0.000 0.970 165 R CB 0.083 30.391 30.300 0.014 0.000 0.864 165 R HN 0.190 nan 8.270 nan 0.000 0.440 166 E N 0.902 121.114 120.200 0.020 0.000 2.478 166 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 166 E C 1.901 178.512 176.600 0.018 0.000 1.046 166 E CA 0.367 56.779 56.400 0.021 0.000 0.870 166 E CB -0.078 29.640 29.700 0.030 0.000 0.818 166 E HN 0.397 nan 8.360 nan 0.000 0.527 167 L N 0.692 121.924 121.223 0.016 0.000 2.042 167 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 167 L C 2.254 179.128 176.870 0.007 0.000 1.076 167 L CA 1.510 56.359 54.840 0.015 0.000 0.749 167 L CB -0.734 41.333 42.059 0.013 0.000 0.893 167 L HN 0.136 nan 8.230 nan 0.000 0.432 168 T N -0.728 113.825 114.554 -0.001 0.000 2.701 168 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 168 T C 2.122 176.813 174.700 -0.016 0.000 1.040 168 T CA 1.714 63.806 62.100 -0.014 0.000 1.147 168 T CB -0.258 68.595 68.868 -0.025 0.000 0.865 168 T HN 0.538 nan 8.240 nan 0.000 0.426 169 S N 1.563 117.259 115.700 -0.007 0.000 2.356 169 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 169 S C 2.456 177.091 174.600 0.059 0.000 1.032 169 S CA 1.504 59.717 58.200 0.021 0.000 1.005 169 S CB -1.308 61.910 63.200 0.030 0.000 0.867 169 S HN 0.518 nan 8.310 nan 0.000 0.449 170 G N 1.141 109.954 108.800 0.021 0.000 2.462 170 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 170 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 170 G C 1.361 176.253 174.900 -0.013 0.000 1.121 170 G CA 0.882 45.978 45.100 -0.006 0.000 0.758 170 G HN 0.708 nan 8.290 nan 0.000 0.559 171 E N -0.357 119.839 120.200 -0.007 0.000 2.122 171 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 171 E C 2.698 179.266 176.600 -0.054 0.000 0.977 171 E CA 0.034 56.427 56.400 -0.011 0.000 0.820 171 E CB 0.016 29.714 29.700 -0.002 0.000 0.770 171 E HN 0.293 nan 8.360 nan 0.000 0.462 172 R N 0.680 121.133 120.500 -0.078 0.000 2.075 172 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 172 R C 2.369 178.495 176.300 -0.291 0.000 1.126 172 R CA 1.108 57.080 56.100 -0.213 0.000 0.963 172 R CB -0.248 29.945 30.300 -0.180 0.000 0.858 172 R HN 0.088 nan 8.270 nan 0.000 0.435 173 A N 1.062 123.790 122.820 -0.153 0.000 1.948 173 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 173 A C 2.100 179.512 177.584 -0.287 0.000 1.177 173 A CA 1.396 53.156 52.037 -0.462 0.000 0.636 173 A CB -0.517 18.129 19.000 -0.589 0.000 0.815 173 A HN 0.225 nan 8.150 nan 0.000 0.449 174 I N -1.040 119.434 120.570 -0.159 0.000 2.202 174 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 174 I C 2.821 178.910 176.117 -0.046 0.000 1.091 174 I CA 1.687 62.937 61.300 -0.083 0.000 1.368 174 I CB -0.375 37.640 38.000 0.026 0.000 1.058 174 I HN 0.530 nan 8.210 nan 0.000 0.410 175 Q N 0.489 120.265 119.800 -0.039 0.000 2.096 175 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 175 Q C 2.090 178.162 176.000 0.121 0.000 0.982 175 Q CA 1.944 57.765 55.803 0.030 0.000 0.850 175 Q CB -0.111 28.642 28.738 0.025 0.000 0.901 175 Q HN 0.637 nan 8.270 nan 0.000 0.422 176 H N -1.663 117.396 119.070 -0.018 0.000 2.284 176 H HA -0.029 4.527 4.556 -0.000 0.000 0.304 176 H C 2.062 177.339 175.328 -0.085 0.000 1.069 176 H CA 0.354 56.376 56.048 -0.043 0.000 1.327 176 H CB -0.182 29.576 29.762 -0.007 0.000 1.387 176 H HN 0.465 nan 8.280 nan 0.000 0.498 177 G N 1.123 109.920 108.800 -0.005 0.000 2.505 177 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 177 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 177 G C 1.691 176.549 174.900 -0.069 0.000 1.145 177 G CA 0.903 45.949 45.100 -0.090 0.000 0.761 177 G HN 0.185 nan 8.290 nan 0.000 0.571 178 L N 0.394 121.590 121.223 -0.045 0.000 2.027 178 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 178 L C 3.437 180.318 176.870 0.017 0.000 1.074 178 L CA 1.068 55.903 54.840 -0.008 0.000 0.745 178 L CB -0.469 41.610 42.059 0.035 0.000 0.898 178 L HN 0.311 nan 8.230 nan 0.000 0.433 179 A N 0.025 122.858 122.820 0.021 0.000 1.933 179 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 179 A C 2.196 179.765 177.584 -0.025 0.000 1.175 179 A CA 1.496 53.533 52.037 0.000 0.000 0.628 179 A CB -0.603 18.388 19.000 -0.014 0.000 0.814 179 A HN 0.359 nan 8.150 nan 0.000 0.444 180 I N -0.514 120.040 120.570 -0.026 0.000 2.233 180 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 180 I C 2.908 179.018 176.117 -0.011 0.000 1.093 180 I CA 0.942 62.225 61.300 -0.029 0.000 1.380 180 I CB -0.258 37.728 38.000 -0.022 0.000 1.067 180 I HN 0.328 nan 8.210 nan 0.000 0.413 181 A N 0.555 123.372 122.820 -0.006 0.000 2.019 181 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 181 A C 2.396 180.004 177.584 0.041 0.000 1.164 181 A CA 1.788 53.832 52.037 0.011 0.000 0.644 181 A CB -0.620 18.381 19.000 0.002 0.000 0.805 181 A HN 0.452 nan 8.150 nan 0.000 0.449 182 A N -0.892 121.952 122.820 0.041 0.000 2.021 182 A HA 0.320 4.640 4.320 -0.000 0.000 0.216 182 A C 2.235 179.853 177.584 0.057 0.000 1.163 182 A CA 1.344 53.421 52.037 0.067 0.000 0.676 182 A CB -0.861 18.178 19.000 0.066 0.000 0.818 182 A HN 0.599 nan 8.150 nan 0.000 0.453 183 G N 0.217 109.026 108.800 0.016 0.000 2.394 183 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 183 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 183 G C 1.504 176.425 174.900 0.036 0.000 1.165 183 G CA 0.974 46.075 45.100 0.001 0.000 0.784 183 G HN 0.420 nan 8.290 nan 0.000 0.535 184 I N 0.622 121.204 120.570 0.020 0.000 2.127 184 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 184 I C 2.726 178.850 176.117 0.011 0.000 1.075 184 I CA 1.689 62.992 61.300 0.005 0.000 1.334 184 I CB -0.221 37.770 38.000 -0.015 0.000 1.040 184 I HN 0.180 nan 8.210 nan 0.000 0.405 185 K N 1.322 121.755 120.400 0.055 0.000 2.103 185 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 185 K C 2.146 178.858 176.600 0.187 0.000 1.048 185 K CA 1.612 57.976 56.287 0.128 0.000 0.930 185 K CB -0.107 32.530 32.500 0.229 0.000 0.716 185 K HN 0.314 nan 8.250 nan 0.000 0.444 186 A N 0.895 123.825 122.820 0.182 0.000 1.930 186 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 186 A C 2.301 180.014 177.584 0.216 0.000 1.175 186 A CA 1.722 53.906 52.037 0.244 0.000 0.627 186 A CB -0.696 18.493 19.000 0.315 0.000 0.815 186 A HN 0.494 nan 8.150 nan 0.000 0.443 187 A N 0.263 123.176 122.820 0.155 0.000 1.873 187 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 187 A C 2.098 179.724 177.584 0.070 0.000 1.186 187 A CA 1.652 53.759 52.037 0.116 0.000 0.616 187 A CB -0.422 18.621 19.000 0.072 0.000 0.823 187 A HN 0.537 nan 8.150 nan 0.000 0.442 188 K N -0.207 120.194 120.400 0.002 0.000 2.057 188 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 188 K C 1.421 178.051 176.600 0.048 0.000 1.049 188 K CA 1.446 57.683 56.287 -0.084 0.000 0.931 188 K CB -0.382 31.855 32.500 -0.438 0.000 0.714 188 K HN 0.384 nan 8.250 nan 0.000 0.440 189 D N 1.345 121.870 120.400 0.207 0.000 2.117 189 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 189 D C 2.057 178.472 176.300 0.192 0.000 0.987 189 D CA 0.953 55.142 54.000 0.315 0.000 0.829 189 D CB -0.240 40.807 40.800 0.411 0.000 0.961 189 D HN 0.121 nan 8.370 nan 0.000 0.460 190 L N 0.490 121.806 121.223 0.155 0.000 2.056 190 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 190 L C 2.575 179.485 176.870 0.066 0.000 1.078 190 L CA 1.333 56.248 54.840 0.125 0.000 0.749 190 L CB -0.720 41.390 42.059 0.085 0.000 0.901 190 L HN 0.086 nan 8.230 nan 0.000 0.433 191 G N 0.028 108.874 108.800 0.078 0.000 2.433 191 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 191 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 191 G C 1.346 176.262 174.900 0.026 0.000 1.186 191 G CA 0.679 45.864 45.100 0.142 0.000 0.779 191 G HN 0.313 nan 8.290 nan 0.000 0.543 192 N N 0.195 118.852 118.700 -0.071 0.000 2.289 192 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 192 N C 1.215 176.437 175.510 -0.480 0.000 1.016 192 N CA 0.390 53.190 53.050 -0.417 0.000 0.872 192 N CB -0.213 37.667 38.487 -1.010 0.000 0.973 192 N HN 0.188 nan 8.380 nan 0.000 0.433 193 M N 1.614 121.086 119.600 -0.213 0.000 2.252 193 M HA 0.093 4.573 4.480 -0.000 0.000 0.333 193 M C -2.068 174.159 176.300 -0.121 0.000 1.111 193 M CA -1.482 53.818 55.300 -0.001 0.000 1.140 193 M CB -0.315 32.283 32.600 -0.004 0.000 1.538 193 M HN -0.117 nan 8.290 nan 0.000 0.448 194 P HA 0.237 nan 4.420 nan 0.000 0.274 194 P C -2.169 175.041 177.300 -0.150 0.000 1.231 194 P CA -1.299 61.718 63.100 -0.139 0.000 0.790 194 P CB -0.239 31.399 31.700 -0.104 0.000 0.951 195 P HA -0.177 nan 4.420 nan 0.000 0.223 195 P C 1.211 178.438 177.300 -0.122 0.000 1.144 195 P CA 1.263 64.299 63.100 -0.106 0.000 0.783 195 P CB -0.153 31.465 31.700 -0.137 0.000 0.771 196 N N -0.801 117.809 118.700 -0.150 0.000 2.244 196 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 196 N C 1.342 176.775 175.510 -0.129 0.000 1.016 196 N CA 1.342 54.312 53.050 -0.133 0.000 0.866 196 N CB -0.315 38.093 38.487 -0.132 0.000 0.980 196 N HN 0.143 nan 8.380 nan 0.000 0.430 197 I N -2.064 118.400 120.570 -0.176 0.000 3.673 197 I HA 0.140 4.310 4.170 -0.000 0.000 0.281 197 I C 0.246 176.114 176.117 -0.415 0.000 1.182 197 I CA -0.091 61.048 61.300 -0.269 0.000 1.391 197 I CB 0.370 38.188 38.000 -0.304 0.000 1.383 197 I HN 0.031 nan 8.210 nan 0.000 0.456 198 C N 4.286 123.356 119.300 -0.383 0.000 2.262 198 C HA 0.309 4.769 4.460 -0.000 0.000 0.413 198 C C 0.423 175.395 174.990 -0.030 0.000 1.019 198 C CA -0.701 58.156 59.018 -0.267 0.000 1.320 198 C CB -2.587 25.063 27.740 -0.151 0.000 1.657 198 C HN 0.419 nan 8.230 nan 0.000 0.510 199 N N 3.131 121.858 118.700 0.044 0.000 2.813 199 N HA 0.605 5.345 4.740 -0.000 0.000 0.320 199 N C 0.891 176.466 175.510 0.109 0.000 1.315 199 N CA -0.175 52.914 53.050 0.064 0.000 0.871 199 N CB 0.408 38.919 38.487 0.040 0.000 1.241 199 N HN 0.263 nan 8.380 nan 0.000 0.602 200 A N -0.549 122.322 122.820 0.084 0.000 1.940 200 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 200 A C 2.074 179.704 177.584 0.077 0.000 1.176 200 A CA 2.250 54.336 52.037 0.081 0.000 0.631 200 A CB -1.617 17.429 19.000 0.077 0.000 0.814 200 A HN 0.823 nan 8.150 nan 0.000 0.446 201 A N -1.967 120.901 122.820 0.080 0.000 2.015 201 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 201 A C 2.080 179.718 177.584 0.091 0.000 1.163 201 A CA 1.522 53.600 52.037 0.069 0.000 0.646 201 A CB -0.645 18.393 19.000 0.064 0.000 0.806 201 A HN 0.725 nan 8.150 nan 0.000 0.448 202 Y N 0.194 120.489 120.300 -0.009 0.000 2.263 202 Y HA -0.003 4.546 4.550 -0.000 0.000 0.292 202 Y C 1.853 177.729 175.900 -0.041 0.000 1.130 202 Y CA 1.327 59.414 58.100 -0.021 0.000 1.179 202 Y CB -0.145 38.303 38.460 -0.020 0.000 0.998 202 Y HN 0.202 nan 8.280 nan 0.000 0.532 203 L N -0.508 120.732 121.223 0.029 0.000 2.056 203 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 203 L C 2.733 179.544 176.870 -0.099 0.000 1.078 203 L CA 1.136 55.932 54.840 -0.073 0.000 0.749 203 L CB -0.885 41.184 42.059 0.017 0.000 0.901 203 L HN 0.325 nan 8.230 nan 0.000 0.433 204 A N -0.881 121.916 122.820 -0.038 0.000 1.902 204 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 204 A C 2.538 180.091 177.584 -0.053 0.000 1.181 204 A CA 2.003 54.027 52.037 -0.021 0.000 0.623 204 A CB -0.669 18.332 19.000 0.002 0.000 0.818 204 A HN 0.387 nan 8.150 nan 0.000 0.443 205 S N -0.989 114.649 115.700 -0.103 0.000 2.368 205 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 205 S C 2.142 176.642 174.600 -0.165 0.000 1.030 205 S CA 1.598 59.723 58.200 -0.126 0.000 0.999 205 S CB -0.384 62.724 63.200 -0.155 0.000 0.844 205 S HN 0.574 nan 8.310 nan 0.000 0.459 206 Q N 0.812 120.433 119.800 -0.297 0.000 2.124 206 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 206 Q C 2.538 178.538 176.000 0.001 0.000 0.977 206 Q CA 1.466 57.102 55.803 -0.278 0.000 0.850 206 Q CB -0.950 27.416 28.738 -0.620 0.000 0.901 206 Q HN 0.685 nan 8.270 nan 0.000 0.429 207 A N 1.375 124.211 122.820 0.027 0.000 1.902 207 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 207 A C 2.178 179.826 177.584 0.107 0.000 1.181 207 A CA 1.233 53.359 52.037 0.148 0.000 0.623 207 A CB -0.410 18.649 19.000 0.098 0.000 0.818 207 A HN 0.242 nan 8.150 nan 0.000 0.443 208 R N -0.638 119.894 120.500 0.053 0.000 2.081 208 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 208 R C 2.455 178.796 176.300 0.067 0.000 1.131 208 R CA 1.694 57.824 56.100 0.050 0.000 0.960 208 R CB -0.392 29.923 30.300 0.025 0.000 0.856 208 R HN 0.690 nan 8.270 nan 0.000 0.436 209 Q N 0.439 120.277 119.800 0.063 0.000 2.084 209 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 209 Q C 2.190 178.274 176.000 0.140 0.000 0.978 209 Q CA 1.134 56.985 55.803 0.079 0.000 0.844 209 Q CB -0.161 28.610 28.738 0.056 0.000 0.898 209 Q HN 0.158 nan 8.270 nan 0.000 0.426 210 L N 0.657 121.999 121.223 0.199 0.000 2.012 210 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 210 L C 2.176 179.190 176.870 0.240 0.000 1.073 210 L CA 2.140 57.119 54.840 0.232 0.000 0.748 210 L CB -0.723 41.427 42.059 0.151 0.000 0.891 210 L HN 0.156 nan 8.230 nan 0.000 0.431 211 A N -0.908 122.007 122.820 0.159 0.000 1.877 211 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 211 A C 1.967 179.632 177.584 0.135 0.000 1.186 211 A CA 1.890 54.013 52.037 0.142 0.000 0.620 211 A CB -0.890 18.167 19.000 0.094 0.000 0.822 211 A HN 0.530 nan 8.150 nan 0.000 0.443 212 D N -0.009 120.450 120.400 0.099 0.000 2.218 212 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 212 D C 1.952 178.273 176.300 0.035 0.000 0.976 212 D CA 1.440 55.476 54.000 0.060 0.000 0.853 212 D CB -0.256 40.569 40.800 0.042 0.000 0.939 212 D HN 0.391 nan 8.370 nan 0.000 0.481 213 S N -0.859 114.872 115.700 0.052 0.000 2.527 213 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 213 S C 0.168 174.541 174.600 -0.377 0.000 0.985 213 S CA 0.157 58.281 58.200 -0.126 0.000 0.921 213 S CB 0.116 63.257 63.200 -0.099 0.000 0.772 213 S HN 0.316 nan 8.310 nan 0.000 0.529 214 Y N 0.128 120.445 120.300 0.029 0.000 2.810 214 Y HA 0.202 4.752 4.550 -0.000 0.000 0.255 214 Y C 1.407 177.336 175.900 0.047 0.000 0.979 214 Y CA -0.847 57.276 58.100 0.039 0.000 1.106 214 Y CB -0.516 37.969 38.460 0.042 0.000 1.209 214 Y HN 0.171 nan 8.280 nan 0.000 0.646 215 S N -1.092 114.687 115.700 0.132 0.000 2.488 215 S HA -0.230 4.240 4.470 -0.000 0.000 0.246 215 S C 1.652 176.302 174.600 0.082 0.000 0.992 215 S CA 1.238 59.495 58.200 0.095 0.000 0.963 215 S CB -0.044 63.189 63.200 0.054 0.000 0.754 215 S HN 0.496 nan 8.310 nan 0.000 0.519 216 K N 1.232 121.688 120.400 0.092 0.000 2.155 216 K HA 0.118 4.437 4.320 -0.000 0.000 0.203 216 K C 1.189 177.827 176.600 0.063 0.000 1.052 216 K CA 1.140 57.468 56.287 0.069 0.000 0.948 216 K CB -0.055 32.488 32.500 0.071 0.000 0.728 216 K HN 0.366 nan 8.250 nan 0.000 0.448 217 N N -0.501 118.266 118.700 0.111 0.000 2.166 217 N HA 0.067 4.807 4.740 -0.000 0.000 0.213 217 N C -0.876 174.690 175.510 0.094 0.000 1.222 217 N CA 0.176 53.265 53.050 0.065 0.000 0.900 217 N CB 1.585 40.151 38.487 0.130 0.000 1.055 217 N HN -0.156 nan 8.380 nan 0.000 0.515 218 V N 2.239 122.238 119.914 0.142 0.000 2.540 218 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 218 V C -0.235 175.908 176.094 0.081 0.000 1.035 218 V CA -0.635 61.740 62.300 0.125 0.000 0.873 218 V CB 2.427 34.337 31.823 0.146 0.000 0.992 218 V HN -0.061 nan 8.190 nan 0.000 0.428 219 I N 2.976 123.576 120.570 0.051 0.000 2.569 219 I HA 0.566 4.736 4.170 -0.000 0.000 0.296 219 I C -0.170 175.972 176.117 0.042 0.000 1.028 219 I CA -0.285 61.040 61.300 0.043 0.000 1.082 219 I CB 2.606 40.623 38.000 0.027 0.000 1.264 219 I HN 0.498 nan 8.210 nan 0.000 0.429 220 T N 5.248 119.831 114.554 0.049 0.000 2.841 220 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 220 T C -0.555 174.177 174.700 0.052 0.000 1.000 220 T CA -0.659 61.472 62.100 0.052 0.000 0.977 220 T CB 1.627 70.530 68.868 0.060 0.000 0.979 220 T HN 0.458 nan 8.240 nan 0.000 0.446 221 R N 1.721 122.256 120.500 0.059 0.000 2.561 221 R HA 0.697 5.037 4.340 -0.000 0.000 0.297 221 R C -1.504 174.827 176.300 0.053 0.000 0.969 221 R CA -0.691 55.448 56.100 0.065 0.000 0.879 221 R CB 2.078 32.438 30.300 0.099 0.000 1.178 221 R HN 0.359 nan 8.270 nan 0.000 0.445 222 V N 5.232 125.168 119.914 0.037 0.000 2.409 222 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 222 V C -0.515 175.577 176.094 -0.002 0.000 1.020 222 V CA -0.756 61.553 62.300 0.015 0.000 0.848 222 V CB 1.682 33.513 31.823 0.012 0.000 0.990 222 V HN 0.551 nan 8.190 nan 0.000 0.430 223 I N 4.683 125.230 120.570 -0.038 0.000 2.312 223 I HA 0.609 4.779 4.170 -0.000 0.000 0.290 223 I C 0.935 176.985 176.117 -0.112 0.000 1.008 223 I CA 0.549 61.805 61.300 -0.074 0.000 1.226 223 I CB 1.369 39.287 38.000 -0.137 0.000 1.371 223 I HN 0.671 nan 8.210 nan 0.000 0.468 224 G N 3.841 112.590 108.800 -0.086 0.000 2.557 224 G HA2 0.295 4.255 3.960 -0.000 0.000 0.302 224 G HA3 0.295 4.255 3.960 -0.000 0.000 0.302 224 G C 0.551 175.376 174.900 -0.125 0.000 1.311 224 G CA -0.313 44.731 45.100 -0.093 0.000 1.030 224 G HN 0.635 nan 8.290 nan 0.000 0.509 225 E N -1.015 119.121 120.200 -0.106 0.000 2.085 225 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 225 E C 2.360 178.915 176.600 -0.075 0.000 0.994 225 E CA 1.413 57.750 56.400 -0.105 0.000 0.801 225 E CB 0.082 29.744 29.700 -0.065 0.000 0.743 225 E HN 0.453 nan 8.360 nan 0.000 0.453 226 Q N 1.000 120.772 119.800 -0.047 0.000 2.119 226 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 226 Q C 1.784 177.764 176.000 -0.034 0.000 0.972 226 Q CA 1.653 57.439 55.803 -0.028 0.000 0.847 226 Q CB 0.008 28.737 28.738 -0.014 0.000 0.903 226 Q HN 0.284 nan 8.270 nan 0.000 0.433 227 Q N -0.920 118.852 119.800 -0.046 0.000 2.119 227 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 227 Q C 2.096 178.057 176.000 -0.064 0.000 0.972 227 Q CA 1.499 57.279 55.803 -0.038 0.000 0.847 227 Q CB -0.093 28.628 28.738 -0.029 0.000 0.903 227 Q HN 0.413 nan 8.270 nan 0.000 0.433 228 M N 0.321 119.847 119.600 -0.123 0.000 2.213 228 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 228 M C 2.190 178.397 176.300 -0.156 0.000 1.062 228 M CA 1.337 56.529 55.300 -0.181 0.000 1.105 228 M CB -0.106 32.317 32.600 -0.295 0.000 1.385 228 M HN 0.060 nan 8.290 nan 0.000 0.417 229 K N 0.580 120.921 120.400 -0.097 0.000 2.062 229 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 229 K C 1.573 178.156 176.600 -0.029 0.000 1.051 229 K CA 1.383 57.641 56.287 -0.047 0.000 0.941 229 K CB 0.069 32.582 32.500 0.022 0.000 0.719 229 K HN 0.365 nan 8.250 nan 0.000 0.440 230 E N 0.427 120.616 120.200 -0.019 0.000 2.204 230 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 230 E C 1.700 178.292 176.600 -0.014 0.000 0.989 230 E CA 0.829 57.228 56.400 -0.001 0.000 0.824 230 E CB 0.057 29.758 29.700 0.003 0.000 0.756 230 E HN 0.285 nan 8.360 nan 0.000 0.477 231 L N -0.505 120.696 121.223 -0.037 0.000 2.591 231 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 231 L C 1.295 178.118 176.870 -0.079 0.000 1.133 231 L CA 0.306 55.131 54.840 -0.025 0.000 0.880 231 L CB 0.115 42.193 42.059 0.032 0.000 1.033 231 L HN 0.271 nan 8.230 nan 0.000 0.450 232 G N 0.259 108.943 108.800 -0.193 0.000 2.147 232 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 232 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 232 G C 0.364 174.930 174.900 -0.557 0.000 1.005 232 G CA -0.005 44.858 45.100 -0.395 0.000 0.713 232 G HN 0.317 nan 8.290 nan 0.000 0.515 233 M N 1.585 120.932 119.600 -0.423 0.000 3.690 233 M HA 0.269 4.749 4.480 -0.000 0.000 0.209 233 M C 1.468 177.631 176.300 -0.227 0.000 1.403 233 M CA -0.321 54.841 55.300 -0.231 0.000 1.621 233 M CB -0.143 32.375 32.600 -0.136 0.000 1.056 233 M HN 0.236 nan 8.290 nan 0.000 0.593 234 H N -1.184 117.909 119.070 0.037 0.000 2.462 234 H HA -0.052 4.503 4.556 -0.000 0.000 0.292 234 H C 2.252 177.599 175.328 0.031 0.000 1.049 234 H CA 1.206 57.271 56.048 0.029 0.000 1.334 234 H CB 0.008 29.791 29.762 0.035 0.000 1.404 234 H HN 0.506 nan 8.280 nan 0.000 0.544 235 S N 0.309 116.089 115.700 0.133 0.000 2.345 235 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 235 S C 2.091 176.715 174.600 0.040 0.000 1.031 235 S CA 0.803 59.047 58.200 0.074 0.000 0.996 235 S CB -0.471 62.767 63.200 0.064 0.000 0.882 235 S HN 0.379 nan 8.310 nan 0.000 0.445 236 Y N 2.084 122.330 120.300 -0.089 0.000 2.114 236 Y HA -0.079 4.471 4.550 -0.000 0.000 0.282 236 Y C 2.026 177.855 175.900 -0.118 0.000 1.165 236 Y CA 1.474 59.508 58.100 -0.109 0.000 1.148 236 Y CB -0.854 37.549 38.460 -0.095 0.000 0.972 236 Y HN 0.275 nan 8.280 nan 0.000 0.504 237 L N -0.687 120.611 121.223 0.125 0.000 2.079 237 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 237 L C 2.678 179.544 176.870 -0.007 0.000 1.081 237 L CA 1.211 56.073 54.840 0.036 0.000 0.752 237 L CB -0.828 41.246 42.059 0.024 0.000 0.896 237 L HN 0.290 nan 8.230 nan 0.000 0.433 238 A N -0.704 122.080 122.820 -0.061 0.000 1.969 238 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 238 A C 2.293 179.576 177.584 -0.500 0.000 1.169 238 A CA 1.369 53.297 52.037 -0.180 0.000 0.635 238 A CB -0.618 18.297 19.000 -0.142 0.000 0.810 238 A HN 0.202 nan 8.150 nan 0.000 0.445 239 V N -0.403 119.187 119.914 -0.539 0.000 2.343 239 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 239 V C 2.463 178.441 176.094 -0.195 0.000 1.051 239 V CA 1.979 63.927 62.300 -0.586 0.000 1.036 239 V CB -0.943 30.678 31.823 -0.338 0.000 0.654 239 V HN 0.614 nan 8.190 nan 0.000 0.451 240 G N -1.910 106.855 108.800 -0.057 0.000 3.189 240 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.225 240 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.225 240 G C 1.248 176.166 174.900 0.029 0.000 1.159 240 G CA 0.165 45.279 45.100 0.022 0.000 0.763 240 G HN 0.451 nan 8.290 nan 0.000 0.549 241 Q N 0.369 120.177 119.800 0.013 0.000 2.096 241 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 241 Q C 2.517 178.552 176.000 0.057 0.000 0.982 241 Q CA 1.710 57.534 55.803 0.036 0.000 0.850 241 Q CB -0.379 28.384 28.738 0.041 0.000 0.901 241 Q HN 0.393 nan 8.270 nan 0.000 0.422 242 G N 0.159 109.009 108.800 0.083 0.000 2.443 242 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 242 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 242 G C 0.654 175.593 174.900 0.066 0.000 1.131 242 G CA 0.533 45.684 45.100 0.085 0.000 0.775 242 G HN 0.330 nan 8.290 nan 0.000 0.547 243 S N -0.219 115.519 115.700 0.063 0.000 2.584 243 S HA 0.186 4.656 4.470 -0.000 0.000 0.273 243 S C 1.542 176.165 174.600 0.039 0.000 1.311 243 S CA 0.153 58.386 58.200 0.055 0.000 1.034 243 S CB 1.306 64.543 63.200 0.063 0.000 0.939 243 S HN 0.543 nan 8.310 nan 0.000 0.513 244 Q N 3.035 122.853 119.800 0.031 0.000 2.435 244 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 244 Q C -0.082 175.931 176.000 0.022 0.000 0.956 244 Q CA 0.714 56.530 55.803 0.022 0.000 0.917 244 Q CB -0.365 28.381 28.738 0.014 0.000 0.997 244 Q HN 0.705 nan 8.270 nan 0.000 0.497 245 N N 2.200 120.917 118.700 0.029 0.000 2.497 245 N HA 0.021 4.761 4.740 -0.000 0.000 0.271 245 N C -0.966 174.564 175.510 0.033 0.000 1.142 245 N CA -0.213 52.855 53.050 0.031 0.000 0.965 245 N CB 0.769 39.280 38.487 0.039 0.000 1.077 245 N HN 0.263 nan 8.380 nan 0.000 0.462 246 E N 1.390 121.605 120.200 0.025 0.000 2.360 246 E HA 0.031 4.381 4.350 -0.000 0.000 0.269 246 E C -0.680 175.935 176.600 0.025 0.000 1.022 246 E CA -0.263 56.147 56.400 0.016 0.000 0.887 246 E CB 0.642 30.345 29.700 0.005 0.000 0.990 246 E HN 0.408 nan 8.360 nan 0.000 0.426 247 S N 3.995 119.704 115.700 0.015 0.000 2.505 247 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 247 S C -0.328 174.251 174.600 -0.034 0.000 1.274 247 S CA -0.306 57.919 58.200 0.042 0.000 1.053 247 S CB 0.194 63.413 63.200 0.033 0.000 0.919 247 S HN 0.363 nan 8.310 nan 0.000 0.490 248 L N 3.628 124.864 121.223 0.021 0.000 2.439 248 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 248 L C -0.526 176.364 176.870 0.032 0.000 0.972 248 L CA -0.237 54.595 54.840 -0.014 0.000 0.836 248 L CB 1.770 43.836 42.059 0.011 0.000 1.255 248 L HN 0.544 nan 8.230 nan 0.000 0.404 249 M N 3.000 122.575 119.600 -0.041 0.000 2.061 249 M HA 0.405 4.885 4.480 -0.000 0.000 0.346 249 M C -0.830 175.465 176.300 -0.007 0.000 1.112 249 M CA -0.046 55.258 55.300 0.007 0.000 1.021 249 M CB 1.092 33.632 32.600 -0.099 0.000 1.530 249 M HN 0.538 nan 8.290 nan 0.000 0.437 250 S N 4.022 119.744 115.700 0.036 0.000 2.457 250 S HA 0.495 4.965 4.470 -0.000 0.000 0.289 250 S C -0.577 174.057 174.600 0.056 0.000 1.163 250 S CA -0.747 57.478 58.200 0.042 0.000 1.078 250 S CB 1.092 64.324 63.200 0.052 0.000 0.987 250 S HN 0.588 nan 8.310 nan 0.000 0.482 251 V N 5.329 125.280 119.914 0.061 0.000 2.334 251 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 251 V C -0.313 175.808 176.094 0.045 0.000 1.016 251 V CA -0.495 61.850 62.300 0.075 0.000 0.832 251 V CB 0.698 32.611 31.823 0.150 0.000 0.999 251 V HN 0.782 nan 8.190 nan 0.000 0.439 252 I N 4.455 125.040 120.570 0.025 0.000 2.328 252 I HA 0.403 4.572 4.170 -0.000 0.000 0.287 252 I C 0.232 176.334 176.117 -0.024 0.000 1.012 252 I CA -0.218 61.090 61.300 0.015 0.000 1.195 252 I CB 1.181 39.194 38.000 0.023 0.000 1.350 252 I HN 0.604 nan 8.210 nan 0.000 0.464 253 E N 5.528 125.710 120.200 -0.030 0.000 2.175 253 E HA 0.236 4.585 4.350 -0.000 0.000 0.278 253 E C -1.396 175.220 176.600 0.026 0.000 0.969 253 E CA -0.708 55.657 56.400 -0.058 0.000 0.796 253 E CB 2.125 31.758 29.700 -0.112 0.000 1.104 253 E HN 0.393 nan 8.360 nan 0.000 0.395 254 Y N 3.213 123.450 120.300 -0.106 0.000 2.464 254 Y HA 0.217 4.767 4.550 -0.000 0.000 0.326 254 Y C -0.688 175.167 175.900 -0.076 0.000 0.969 254 Y CA -1.037 57.007 58.100 -0.092 0.000 1.270 254 Y CB 0.756 39.146 38.460 -0.116 0.000 1.103 254 Y HN 0.290 nan 8.280 nan 0.000 0.491 255 K N 4.347 124.441 120.400 -0.509 0.000 2.206 255 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 255 K C 0.711 176.896 176.600 -0.690 0.000 1.111 255 K CA 0.062 56.072 56.287 -0.461 0.000 0.955 255 K CB 0.004 32.364 32.500 -0.234 0.000 1.406 255 K HN 0.999 nan 8.250 nan 0.000 0.427 256 G N 2.836 111.140 108.800 -0.826 0.000 3.126 256 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.224 256 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.224 256 G C -0.060 174.714 174.900 -0.211 0.000 1.142 256 G CA -0.200 44.548 45.100 -0.587 0.000 0.759 256 G HN 0.673 nan 8.290 nan 0.000 0.550 257 N N -0.927 117.666 118.700 -0.177 0.000 2.454 257 N HA 0.462 5.202 4.740 -0.000 0.000 0.291 257 N C 1.036 176.498 175.510 -0.079 0.000 1.079 257 N CA -0.171 52.826 53.050 -0.088 0.000 0.893 257 N CB 1.542 39.995 38.487 -0.056 0.000 1.512 257 N HN -0.116 nan 8.380 nan 0.000 0.497 258 A N 2.200 124.986 122.820 -0.056 0.000 1.968 258 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 258 A C 1.071 178.637 177.584 -0.030 0.000 1.169 258 A CA 0.919 52.930 52.037 -0.043 0.000 0.638 258 A CB -0.581 18.400 19.000 -0.031 0.000 0.812 258 A HN 0.753 nan 8.150 nan 0.000 0.446 259 S N 0.292 115.978 115.700 -0.023 0.000 2.558 259 S HA -0.001 4.469 4.470 -0.000 0.000 0.293 259 S C 0.454 175.045 174.600 -0.014 0.000 1.292 259 S CA 0.458 58.650 58.200 -0.014 0.000 1.063 259 S CB 0.460 63.654 63.200 -0.010 0.000 0.831 259 S HN 0.519 nan 8.310 nan 0.000 0.499 260 E N 1.369 121.565 120.200 -0.008 0.000 2.358 260 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 260 E C 0.679 177.280 176.600 0.001 0.000 1.010 260 E CA 0.915 57.313 56.400 -0.003 0.000 0.856 260 E CB -0.078 29.622 29.700 -0.001 0.000 0.795 260 E HN 0.935 nan 8.360 nan 0.000 0.504 261 D N 0.390 120.791 120.400 0.001 0.000 2.339 261 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 261 D C 0.210 176.513 176.300 0.006 0.000 1.050 261 D CA -0.105 53.898 54.000 0.006 0.000 0.856 261 D CB 0.037 40.840 40.800 0.006 0.000 0.922 261 D HN -0.034 nan 8.370 nan 0.000 0.518 262 A N 1.019 123.839 122.820 0.000 0.000 2.269 262 A HA 0.478 4.798 4.320 -0.000 0.000 0.302 262 A C 0.151 177.736 177.584 0.002 0.000 1.266 262 A CA -0.683 51.353 52.037 -0.002 0.000 0.894 262 A CB 0.512 19.504 19.000 -0.014 0.000 1.147 262 A HN -0.081 nan 8.150 nan 0.000 0.537 263 R N 3.165 123.672 120.500 0.012 0.000 2.368 263 R HA 0.439 4.779 4.340 -0.000 0.000 0.302 263 R C -2.630 173.682 176.300 0.019 0.000 1.002 263 R CA -2.329 53.784 56.100 0.021 0.000 0.929 263 R CB 0.895 31.214 30.300 0.032 0.000 1.073 263 R HN 0.570 nan 8.270 nan 0.000 0.464 264 P HA 0.147 nan 4.420 nan 0.000 0.271 264 P C -0.237 177.081 177.300 0.028 0.000 1.218 264 P CA -0.022 63.083 63.100 0.008 0.000 0.780 264 P CB 0.841 32.529 31.700 -0.019 0.000 0.901 265 I N 2.539 123.133 120.570 0.041 0.000 2.304 265 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 265 I C 0.082 176.230 176.117 0.051 0.000 1.018 265 I CA -0.855 60.492 61.300 0.078 0.000 1.260 265 I CB 1.430 39.513 38.000 0.139 0.000 1.390 265 I HN 0.021 nan 8.210 nan 0.000 0.475 266 V N 7.991 127.926 119.914 0.034 0.000 2.370 266 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 266 V C 0.067 176.190 176.094 0.047 0.000 1.029 266 V CA -0.541 61.779 62.300 0.033 0.000 0.870 266 V CB 1.509 33.361 31.823 0.049 0.000 0.984 266 V HN 0.465 nan 8.190 nan 0.000 0.451 267 L N 5.701 126.954 121.223 0.050 0.000 2.287 267 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 267 L C -0.587 176.328 176.870 0.075 0.000 1.022 267 L CA -0.685 54.185 54.840 0.050 0.000 0.814 267 L CB 1.762 43.840 42.059 0.031 0.000 1.217 267 L HN 0.331 nan 8.230 nan 0.000 0.420 268 V N 2.368 122.340 119.914 0.097 0.000 2.334 268 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 268 V C 0.543 176.696 176.094 0.098 0.000 1.016 268 V CA -0.465 61.904 62.300 0.114 0.000 0.832 268 V CB 1.460 33.377 31.823 0.156 0.000 0.999 268 V HN 0.869 nan 8.190 nan 0.000 0.439 269 G N 3.368 112.217 108.800 0.081 0.000 2.335 269 G HA2 0.434 4.394 3.960 -0.000 0.000 0.316 269 G HA3 0.434 4.394 3.960 -0.000 0.000 0.316 269 G C -0.360 174.571 174.900 0.053 0.000 1.129 269 G CA -0.646 44.496 45.100 0.071 0.000 0.899 269 G HN 0.669 nan 8.290 nan 0.000 0.448 270 K N 1.855 122.283 120.400 0.046 0.000 2.402 270 K HA 0.241 4.561 4.320 -0.000 0.000 0.285 270 K C 0.792 177.400 176.600 0.012 0.000 1.054 270 K CA -0.033 56.259 56.287 0.009 0.000 1.001 270 K CB 0.309 32.822 32.500 0.022 0.000 0.946 270 K HN 0.420 nan 8.250 nan 0.000 0.473 271 G N 5.979 114.773 108.800 -0.010 0.000 4.486 271 G HA2 0.162 4.122 3.960 -0.000 0.000 0.306 271 G HA3 0.162 4.122 3.960 -0.000 0.000 0.306 271 G C -0.159 174.741 174.900 0.001 0.000 1.331 271 G CA -0.497 44.611 45.100 0.013 0.000 1.113 271 G HN 0.494 nan 8.290 nan 0.000 0.594 272 L N 2.886 124.096 121.223 -0.023 0.000 2.536 272 L HA 0.084 4.424 4.340 -0.000 0.000 0.282 272 L C 2.112 178.974 176.870 -0.013 0.000 1.147 272 L CA 0.590 55.412 54.840 -0.030 0.000 0.936 272 L CB -0.088 41.933 42.059 -0.064 0.000 1.279 272 L HN 0.443 nan 8.230 nan 0.000 0.461 273 T N 1.078 115.648 114.554 0.027 0.000 2.929 273 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 273 T C 0.383 175.150 174.700 0.111 0.000 1.085 273 T CA 0.723 62.852 62.100 0.047 0.000 1.125 273 T CB -0.008 68.894 68.868 0.057 0.000 0.874 273 T HN 0.230 nan 8.240 nan 0.000 0.494 274 F N 0.612 120.524 119.950 -0.063 0.000 2.635 274 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 274 F C -2.297 173.475 175.800 -0.046 0.000 1.119 274 F CA -1.854 56.100 58.000 -0.077 0.000 1.000 274 F CB 2.131 41.087 39.000 -0.073 0.000 1.278 274 F HN -0.104 nan 8.300 nan 0.000 0.446 275 D N 2.221 121.994 120.400 -1.046 0.000 2.420 275 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 275 D C 0.280 176.096 176.300 -0.807 0.000 1.185 275 D CA 0.075 53.697 54.000 -0.631 0.000 0.904 275 D CB 1.419 42.003 40.800 -0.361 0.000 1.102 275 D HN 0.435 nan 8.370 nan 0.000 0.534 276 S N 1.988 117.453 115.700 -0.392 0.000 2.562 276 S HA 0.274 4.743 4.470 -0.000 0.000 0.221 276 S C 1.698 176.264 174.600 -0.057 0.000 0.975 276 S CA 0.591 58.745 58.200 -0.077 0.000 0.918 276 S CB 0.162 63.487 63.200 0.209 0.000 0.772 276 S HN 0.796 nan 8.310 nan 0.000 0.531 277 G N 0.481 109.234 108.800 -0.077 0.000 2.234 277 G HA2 0.137 4.097 3.960 -0.000 0.000 0.235 277 G HA3 0.137 4.097 3.960 -0.000 0.000 0.235 277 G C 1.195 176.094 174.900 -0.002 0.000 0.997 277 G CA 0.270 45.347 45.100 -0.038 0.000 0.623 277 G HN 1.809 nan 8.290 nan 0.000 0.514 278 G N 0.213 109.030 108.800 0.028 0.000 2.539 278 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 278 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 278 G C 0.894 175.788 174.900 -0.010 0.000 1.233 278 G CA 0.403 45.527 45.100 0.040 0.000 0.936 278 G HN 0.956 nan 8.290 nan 0.000 0.571 279 I N 1.287 121.822 120.570 -0.058 0.000 2.264 279 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 279 I C 2.300 178.379 176.117 -0.064 0.000 1.111 279 I CA 2.116 63.376 61.300 -0.067 0.000 1.382 279 I CB -1.360 36.575 38.000 -0.108 0.000 1.060 279 I HN 0.351 nan 8.210 nan 0.000 0.418 280 S N 1.685 117.334 115.700 -0.084 0.000 4.069 280 S HA 0.218 4.688 4.470 -0.000 0.000 0.192 280 S C 0.626 175.204 174.600 -0.037 0.000 1.441 280 S CA -0.283 57.879 58.200 -0.064 0.000 0.994 280 S CB -0.839 62.312 63.200 -0.080 0.000 1.456 280 S HN 0.205 nan 8.310 nan 0.000 0.458 281 I N 2.269 122.826 120.570 -0.021 0.000 2.880 281 I HA -0.052 4.118 4.170 -0.000 0.000 0.296 281 I C 0.541 176.658 176.117 -0.001 0.000 1.220 281 I CA 0.259 61.558 61.300 -0.002 0.000 1.435 281 I CB 0.477 38.484 38.000 0.011 0.000 1.339 281 I HN 0.288 nan 8.210 nan 0.000 0.583 282 K N 7.007 127.409 120.400 0.003 0.000 2.138 282 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 282 K C -2.248 174.365 176.600 0.021 0.000 1.015 282 K CA -1.223 55.067 56.287 0.005 0.000 0.917 282 K CB -0.030 32.466 32.500 -0.006 0.000 1.021 282 K HN 0.405 nan 8.250 nan 0.000 0.485 283 P HA 0.099 nan 4.420 nan 0.000 0.274 283 P C -0.002 177.323 177.300 0.040 0.000 1.246 283 P CA -0.199 62.917 63.100 0.028 0.000 0.795 283 P CB 0.787 32.504 31.700 0.028 0.000 1.006 284 S N -0.821 114.902 115.700 0.039 0.000 2.371 284 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 284 S C 0.706 175.336 174.600 0.051 0.000 1.029 284 S CA 0.858 59.086 58.200 0.045 0.000 0.978 284 S CB -0.553 62.667 63.200 0.034 0.000 0.833 284 S HN 0.565 nan 8.310 nan 0.000 0.466 285 E N 1.223 121.451 120.200 0.046 0.000 2.606 285 E HA 0.249 4.598 4.350 -0.000 0.000 0.248 285 E C 0.943 177.584 176.600 0.067 0.000 1.005 285 E CA 0.659 57.090 56.400 0.051 0.000 0.946 285 E CB -0.469 29.259 29.700 0.045 0.000 0.928 285 E HN 0.373 nan 8.360 nan 0.000 0.494 286 G N 4.741 113.584 108.800 0.073 0.000 2.258 286 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.274 286 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.274 286 G C 0.801 175.760 174.900 0.098 0.000 1.021 286 G CA 0.638 45.794 45.100 0.094 0.000 0.798 286 G HN 0.627 nan 8.290 nan 0.000 0.507 287 M N 0.550 120.205 119.600 0.092 0.000 2.374 287 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 287 M C 2.480 178.876 176.300 0.159 0.000 1.067 287 M CA 2.116 57.485 55.300 0.114 0.000 1.103 287 M CB -0.271 32.421 32.600 0.153 0.000 1.402 287 M HN 0.521 nan 8.290 nan 0.000 0.444 288 D N -0.031 120.435 120.400 0.110 0.000 2.182 288 D HA -0.256 4.384 4.640 -0.000 0.000 0.201 288 D C 0.945 177.225 176.300 -0.034 0.000 0.986 288 D CA 1.348 55.389 54.000 0.067 0.000 0.847 288 D CB -0.764 40.035 40.800 -0.002 0.000 0.942 288 D HN 0.537 nan 8.370 nan 0.000 0.467 289 E N -0.358 119.812 120.200 -0.051 0.000 2.463 289 E HA -0.063 4.287 4.350 -0.000 0.000 0.201 289 E C 1.669 178.013 176.600 -0.426 0.000 1.045 289 E CA 0.227 56.497 56.400 -0.217 0.000 0.872 289 E CB -0.095 29.648 29.700 0.071 0.000 0.797 289 E HN 0.300 nan 8.360 nan 0.000 0.538 290 M N 0.927 120.382 119.600 -0.242 0.000 2.686 290 M HA -0.073 4.407 4.480 -0.000 0.000 0.246 290 M C 1.793 177.889 176.300 -0.340 0.000 1.096 290 M CA 1.009 56.081 55.300 -0.379 0.000 1.076 290 M CB -0.558 31.670 32.600 -0.619 0.000 1.504 290 M HN 0.094 nan 8.290 nan 0.000 0.524 291 K N -0.802 119.428 120.400 -0.284 0.000 2.365 291 K HA -0.134 4.186 4.320 -0.000 0.000 0.199 291 K C 0.771 177.103 176.600 -0.447 0.000 1.045 291 K CA 1.111 57.238 56.287 -0.267 0.000 0.962 291 K CB -0.327 31.927 32.500 -0.410 0.000 0.759 291 K HN 0.191 nan 8.250 nan 0.000 0.469 292 Y N 1.538 121.566 120.300 -0.453 0.000 2.490 292 Y HA 0.054 4.604 4.550 -0.000 0.000 0.281 292 Y C 1.074 176.780 175.900 -0.323 0.000 1.174 292 Y CA -0.209 57.580 58.100 -0.518 0.000 1.295 292 Y CB -0.131 37.632 38.460 -1.163 0.000 1.062 292 Y HN 0.159 nan 8.280 nan 0.000 0.522 293 D N 0.263 120.569 120.400 -0.157 0.000 2.378 293 D HA -0.072 4.568 4.640 -0.000 0.000 0.227 293 D C 1.275 177.575 176.300 -0.000 0.000 1.012 293 D CA 0.680 54.647 54.000 -0.055 0.000 0.905 293 D CB 0.069 40.796 40.800 -0.122 0.000 0.895 293 D HN 0.322 nan 8.370 nan 0.000 0.532 294 M N -2.443 117.161 119.600 0.007 0.000 2.404 294 M HA 0.292 4.771 4.480 -0.000 0.000 0.271 294 M C 1.284 177.627 176.300 0.071 0.000 1.128 294 M CA -0.312 55.008 55.300 0.034 0.000 0.982 294 M CB -0.740 31.876 32.600 0.026 0.000 1.445 294 M HN -0.179 nan 8.290 nan 0.000 0.495 295 C N 1.197 120.561 119.300 0.106 0.000 2.419 295 C HA 0.081 4.541 4.460 -0.000 0.000 0.281 295 C C 2.746 177.798 174.990 0.103 0.000 1.336 295 C CA 1.288 60.384 59.018 0.129 0.000 1.770 295 C CB -1.605 26.249 27.740 0.189 0.000 1.929 295 C HN 0.833 nan 8.230 nan 0.000 0.509 296 G N 0.506 109.362 108.800 0.093 0.000 2.414 296 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 296 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 296 G C 1.897 176.842 174.900 0.075 0.000 1.188 296 G CA 0.933 46.078 45.100 0.075 0.000 0.783 296 G HN 0.580 nan 8.290 nan 0.000 0.537 297 A N 1.119 123.984 122.820 0.075 0.000 1.972 297 A HA 0.243 4.563 4.320 -0.000 0.000 0.219 297 A C 2.788 180.438 177.584 0.110 0.000 1.169 297 A CA 2.236 54.324 52.037 0.084 0.000 0.635 297 A CB -0.715 18.328 19.000 0.071 0.000 0.810 297 A HN 0.774 nan 8.150 nan 0.000 0.446 298 A N -0.032 122.851 122.820 0.104 0.000 1.877 298 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 298 A C 2.533 180.205 177.584 0.147 0.000 1.186 298 A CA 2.217 54.329 52.037 0.125 0.000 0.620 298 A CB -1.095 17.968 19.000 0.105 0.000 0.822 298 A HN 1.079 nan 8.150 nan 0.000 0.443 299 A N -0.733 122.147 122.820 0.100 0.000 1.902 299 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 299 A C 2.209 179.831 177.584 0.063 0.000 1.181 299 A CA 1.740 53.819 52.037 0.070 0.000 0.623 299 A CB -0.931 18.094 19.000 0.042 0.000 0.818 299 A HN 0.408 nan 8.150 nan 0.000 0.443 300 V N -1.349 118.609 119.914 0.074 0.000 2.490 300 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 300 V C 2.309 178.441 176.094 0.062 0.000 1.061 300 V CA 2.070 64.404 62.300 0.055 0.000 1.064 300 V CB -0.945 30.917 31.823 0.066 0.000 0.670 300 V HN 0.745 nan 8.190 nan 0.000 0.461 301 Y N 1.708 122.009 120.300 0.001 0.000 2.163 301 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 301 Y C 2.353 178.239 175.900 -0.024 0.000 1.136 301 Y CA 1.702 59.797 58.100 -0.008 0.000 1.147 301 Y CB -0.777 37.689 38.460 0.010 0.000 0.987 301 Y HN 0.194 nan 8.280 nan 0.000 0.509 302 G N -0.498 108.334 108.800 0.054 0.000 2.432 302 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 302 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 302 G C 1.653 176.465 174.900 -0.146 0.000 1.135 302 G CA 1.237 46.309 45.100 -0.046 0.000 0.767 302 G HN 0.383 nan 8.290 nan 0.000 0.550 303 V N 1.024 120.867 119.914 -0.117 0.000 2.379 303 V HA -0.116 4.003 4.120 -0.000 0.000 0.245 303 V C 2.921 178.879 176.094 -0.226 0.000 1.044 303 V CA 1.504 63.724 62.300 -0.132 0.000 1.036 303 V CB -0.228 31.553 31.823 -0.070 0.000 0.664 303 V HN 0.266 nan 8.190 nan 0.000 0.453 304 M N -0.539 118.901 119.600 -0.266 0.000 2.159 304 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 304 M C 2.255 178.259 176.300 -0.492 0.000 1.063 304 M CA 1.612 56.702 55.300 -0.350 0.000 1.110 304 M CB -1.362 31.053 32.600 -0.308 0.000 1.374 304 M HN 0.270 nan 8.290 nan 0.000 0.411 305 R N -0.058 120.121 120.500 -0.534 0.000 2.092 305 R HA -0.131 4.208 4.340 -0.000 0.000 0.231 305 R C 2.204 178.255 176.300 -0.414 0.000 1.119 305 R CA 1.168 56.956 56.100 -0.521 0.000 0.970 305 R CB -0.225 29.801 30.300 -0.457 0.000 0.864 305 R HN 0.283 nan 8.270 nan 0.000 0.440 306 M N 0.563 119.974 119.600 -0.317 0.000 2.132 306 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 306 M C 1.984 178.088 176.300 -0.326 0.000 1.065 306 M CA 1.388 56.539 55.300 -0.248 0.000 1.122 306 M CB -0.491 31.999 32.600 -0.182 0.000 1.365 306 M HN 0.111 nan 8.290 nan 0.000 0.411 307 V N 1.145 120.804 119.914 -0.425 0.000 2.427 307 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 307 V C 2.615 178.254 176.094 -0.757 0.000 1.051 307 V CA 1.851 63.819 62.300 -0.553 0.000 1.048 307 V CB -0.810 30.643 31.823 -0.616 0.000 0.666 307 V HN 0.614 nan 8.190 nan 0.000 0.456 308 A N -0.859 121.452 122.820 -0.849 0.000 1.930 308 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 308 A C 2.230 179.545 177.584 -0.448 0.000 1.175 308 A CA 1.927 53.444 52.037 -0.865 0.000 0.627 308 A CB -0.517 17.686 19.000 -1.328 0.000 0.815 308 A HN 0.687 nan 8.150 nan 0.000 0.443 309 E N -0.088 119.916 120.200 -0.327 0.000 2.047 309 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 309 E C 1.569 178.168 176.600 -0.002 0.000 0.987 309 E CA 0.845 57.244 56.400 -0.002 0.000 0.799 309 E CB -0.173 29.527 29.700 0.001 0.000 0.752 309 E HN 0.586 nan 8.360 nan 0.000 0.449 310 L N 0.848 122.015 121.223 -0.093 0.000 2.610 310 L HA 0.013 4.353 4.340 -0.000 0.000 0.232 310 L C 0.417 177.273 176.870 -0.024 0.000 1.149 310 L CA 0.224 55.032 54.840 -0.054 0.000 0.872 310 L CB -0.268 41.701 42.059 -0.150 0.000 0.992 310 L HN 0.237 nan 8.230 nan 0.000 0.447 311 Q N 1.091 120.880 119.800 -0.018 0.000 2.388 311 Q HA -0.204 4.136 4.340 -0.000 0.000 0.346 311 Q C -0.289 175.800 176.000 0.149 0.000 1.319 311 Q CA 0.268 56.141 55.803 0.117 0.000 1.023 311 Q CB -1.393 27.437 28.738 0.153 0.000 1.247 311 Q HN 0.504 nan 8.270 nan 0.000 0.411 312 L N 1.015 122.280 121.223 0.071 0.000 2.461 312 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 312 L C -1.222 175.757 176.870 0.180 0.000 1.197 312 L CA -1.536 53.335 54.840 0.052 0.000 0.836 312 L CB -0.033 41.968 42.059 -0.097 0.000 1.105 312 L HN 0.079 nan 8.230 nan 0.000 0.477 313 P HA 0.136 nan 4.420 nan 0.000 0.237 313 P C -0.628 176.695 177.300 0.038 0.000 1.723 313 P CA 0.385 63.532 63.100 0.079 0.000 0.882 313 P CB -0.537 31.222 31.700 0.099 0.000 1.810 314 I N -4.040 116.558 120.570 0.046 0.000 3.191 314 I HA 0.565 4.735 4.170 -0.000 0.000 0.313 314 I C -0.927 175.179 176.117 -0.018 0.000 1.193 314 I CA -1.498 59.810 61.300 0.014 0.000 0.968 314 I CB 2.017 40.029 38.000 0.020 0.000 1.262 314 I HN -0.353 nan 8.210 nan 0.000 0.456 315 N N 1.895 120.578 118.700 -0.028 0.000 2.408 315 N HA 0.637 5.377 4.740 -0.000 0.000 0.280 315 N C -1.148 174.376 175.510 0.023 0.000 1.002 315 N CA -0.327 52.690 53.050 -0.055 0.000 0.907 315 N CB 2.441 40.881 38.487 -0.078 0.000 1.161 315 N HN 0.435 nan 8.380 nan 0.000 0.488 316 V N 3.130 123.092 119.914 0.080 0.000 2.709 316 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 316 V C -0.171 175.934 176.094 0.019 0.000 1.062 316 V CA -0.699 61.646 62.300 0.076 0.000 0.901 316 V CB 2.159 34.054 31.823 0.120 0.000 1.003 316 V HN 0.473 nan 8.190 nan 0.000 0.425 317 I N 3.217 123.766 120.570 -0.036 0.000 2.418 317 I HA 0.644 4.814 4.170 -0.000 0.000 0.287 317 I C 0.520 176.618 176.117 -0.031 0.000 1.008 317 I CA -0.371 60.872 61.300 -0.095 0.000 1.104 317 I CB 2.052 39.894 38.000 -0.263 0.000 1.264 317 I HN 0.749 nan 8.210 nan 0.000 0.438 318 G N 5.866 114.656 108.800 -0.016 0.000 2.370 318 G HA2 0.587 4.547 3.960 -0.000 0.000 0.317 318 G HA3 0.587 4.547 3.960 -0.000 0.000 0.317 318 G C -0.809 174.120 174.900 0.047 0.000 1.162 318 G CA -0.334 44.776 45.100 0.018 0.000 0.922 318 G HN 0.322 nan 8.290 nan 0.000 0.454 319 V N 3.735 123.694 119.914 0.075 0.000 2.398 319 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 319 V C 0.078 176.226 176.094 0.089 0.000 1.026 319 V CA -0.611 61.744 62.300 0.093 0.000 0.868 319 V CB 1.445 33.344 31.823 0.127 0.000 0.982 319 V HN 0.598 nan 8.190 nan 0.000 0.443 320 L N 4.724 126.000 121.223 0.088 0.000 2.297 320 L HA 0.589 4.929 4.340 -0.000 0.000 0.277 320 L C 0.647 177.571 176.870 0.090 0.000 1.040 320 L CA -0.453 54.440 54.840 0.087 0.000 0.867 320 L CB 1.205 43.318 42.059 0.090 0.000 1.244 320 L HN 0.721 nan 8.230 nan 0.000 0.433 321 A N 2.933 125.802 122.820 0.081 0.000 2.805 321 A HA 0.528 4.848 4.320 -0.000 0.000 0.301 321 A C 0.809 178.445 177.584 0.086 0.000 1.557 321 A CA -0.238 51.865 52.037 0.110 0.000 1.254 321 A CB -0.327 18.659 19.000 -0.023 0.000 1.114 321 A HN 0.714 nan 8.150 nan 0.000 0.553 322 G N 0.026 108.921 108.800 0.159 0.000 2.432 322 G HA2 0.460 4.420 3.960 -0.000 0.000 0.257 322 G HA3 0.460 4.420 3.960 -0.000 0.000 0.257 322 G C -0.408 174.595 174.900 0.172 0.000 1.238 322 G CA -0.024 45.149 45.100 0.121 0.000 0.838 322 G HN 0.999 nan 8.290 nan 0.000 0.547 323 C N 1.067 120.422 119.300 0.093 0.000 3.306 323 C HA 0.761 5.221 4.460 -0.000 0.000 0.335 323 C C -1.284 173.740 174.990 0.056 0.000 1.382 323 C CA -0.719 58.358 59.018 0.099 0.000 1.254 323 C CB 1.549 29.310 27.740 0.036 0.000 1.555 323 C HN 0.898 nan 8.230 nan 0.000 0.463 324 E N 2.229 122.466 120.200 0.061 0.000 2.278 324 E HA 0.357 4.707 4.350 -0.000 0.000 0.272 324 E C -1.629 175.013 176.600 0.070 0.000 0.890 324 E CA -0.312 56.132 56.400 0.073 0.000 0.770 324 E CB 1.294 31.052 29.700 0.097 0.000 1.212 324 E HN 0.590 nan 8.360 nan 0.000 0.415 325 N N 5.249 123.986 118.700 0.063 0.000 2.527 325 N HA 0.265 5.005 4.740 -0.000 0.000 0.236 325 N C -1.198 174.379 175.510 0.113 0.000 0.999 325 N CA -0.096 53.001 53.050 0.077 0.000 0.935 325 N CB 0.475 38.985 38.487 0.038 0.000 1.132 325 N HN 0.447 nan 8.380 nan 0.000 0.511 326 M N 3.142 122.818 119.600 0.127 0.000 2.591 326 M HA 0.530 5.010 4.480 -0.000 0.000 0.306 326 M C -2.454 173.908 176.300 0.104 0.000 1.190 326 M CA -1.985 53.390 55.300 0.126 0.000 0.889 326 M CB 1.891 34.558 32.600 0.111 0.000 1.728 326 M HN 0.292 nan 8.290 nan 0.000 0.458 327 P HA 0.714 nan 4.420 nan 0.000 0.282 327 P C -0.429 176.901 177.300 0.050 0.000 1.259 327 P CA 0.023 63.156 63.100 0.056 0.000 0.826 327 P CB 1.824 33.548 31.700 0.041 0.000 1.064 328 G N -0.695 108.129 108.800 0.040 0.000 2.320 328 G HA2 0.334 4.294 3.960 -0.000 0.000 0.297 328 G HA3 0.334 4.294 3.960 -0.000 0.000 0.297 328 G C 0.443 175.361 174.900 0.030 0.000 1.344 328 G CA -0.125 44.995 45.100 0.034 0.000 0.851 328 G HN 0.462 nan 8.290 nan 0.000 0.567 329 G N -0.948 107.867 108.800 0.025 0.000 2.679 329 G HA2 0.131 4.091 3.960 -0.000 0.000 0.212 329 G HA3 0.131 4.091 3.960 -0.000 0.000 0.212 329 G C 1.106 176.023 174.900 0.028 0.000 1.137 329 G CA 0.808 45.921 45.100 0.021 0.000 0.787 329 G HN 0.562 nan 8.290 nan 0.000 0.534 330 R N -0.358 120.165 120.500 0.039 0.000 2.565 330 R HA 0.422 4.762 4.340 -0.000 0.000 0.347 330 R C 0.658 177.003 176.300 0.075 0.000 1.010 330 R CA -0.093 56.036 56.100 0.048 0.000 1.126 330 R CB 0.869 31.194 30.300 0.043 0.000 1.331 330 R HN 0.205 nan 8.270 nan 0.000 0.552 331 A N 1.457 124.326 122.820 0.083 0.000 2.351 331 A HA 0.255 4.575 4.320 -0.000 0.000 0.257 331 A C -0.147 177.540 177.584 0.173 0.000 1.087 331 A CA -0.461 51.660 52.037 0.139 0.000 0.798 331 A CB 0.013 19.080 19.000 0.111 0.000 1.033 331 A HN 0.306 nan 8.150 nan 0.000 0.488 332 Y N 0.477 120.787 120.300 0.017 0.000 2.357 332 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 332 Y C 0.107 176.010 175.900 0.005 0.000 1.260 332 Y CA -1.005 57.103 58.100 0.014 0.000 1.425 332 Y CB 0.329 38.802 38.460 0.022 0.000 1.326 332 Y HN 0.681 nan 8.280 nan 0.000 0.580 333 R N 1.081 121.510 120.500 -0.118 0.000 2.888 333 R HA 0.571 4.910 4.340 -0.000 0.000 0.266 333 R C -3.028 173.128 176.300 -0.240 0.000 1.020 333 R CA -2.443 53.520 56.100 -0.228 0.000 0.963 333 R CB 0.389 30.627 30.300 -0.105 0.000 1.197 333 R HN 0.393 nan 8.270 nan 0.000 0.481 334 P HA 0.121 nan 4.420 nan 0.000 0.267 334 P C 0.395 177.630 177.300 -0.108 0.000 1.205 334 P CA 0.856 63.861 63.100 -0.158 0.000 0.765 334 P CB 0.845 32.468 31.700 -0.128 0.000 0.828 335 G N 2.382 111.132 108.800 -0.084 0.000 2.307 335 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.210 335 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.210 335 G C -0.032 174.829 174.900 -0.065 0.000 1.005 335 G CA -0.447 44.594 45.100 -0.098 0.000 0.634 335 G HN 0.486 nan 8.290 nan 0.000 0.496 336 D N 0.572 120.957 120.400 -0.026 0.000 2.449 336 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 336 D C 0.322 176.658 176.300 0.061 0.000 1.149 336 D CA 0.446 54.463 54.000 0.028 0.000 0.878 336 D CB 1.618 42.473 40.800 0.093 0.000 1.198 336 D HN 0.251 nan 8.370 nan 0.000 0.446 337 V N 3.691 123.644 119.914 0.065 0.000 2.378 337 V HA 0.199 4.318 4.120 -0.000 0.000 0.288 337 V C -0.382 175.773 176.094 0.102 0.000 1.016 337 V CA -0.806 61.550 62.300 0.093 0.000 0.840 337 V CB 1.324 33.198 31.823 0.085 0.000 0.994 337 V HN 0.278 nan 8.190 nan 0.000 0.431 338 L N 4.262 125.566 121.223 0.135 0.000 2.322 338 L HA 0.556 4.895 4.340 -0.000 0.000 0.279 338 L C 0.641 177.598 176.870 0.145 0.000 1.036 338 L CA 0.132 55.055 54.840 0.139 0.000 0.807 338 L CB 1.686 43.844 42.059 0.164 0.000 1.226 338 L HN 0.564 nan 8.230 nan 0.000 0.433 339 T N 1.535 116.172 114.554 0.139 0.000 2.811 339 T HA 0.335 4.685 4.350 -0.000 0.000 0.309 339 T C 0.556 175.388 174.700 0.221 0.000 1.005 339 T CA -0.577 61.616 62.100 0.156 0.000 0.955 339 T CB 0.284 69.224 68.868 0.120 0.000 0.970 339 T HN 0.759 nan 8.240 nan 0.000 0.496 340 T N 1.372 116.046 114.554 0.199 0.000 2.802 340 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 340 T C 1.658 176.451 174.700 0.155 0.000 1.053 340 T CA -0.718 61.493 62.100 0.185 0.000 1.058 340 T CB 0.537 69.561 68.868 0.261 0.000 0.988 340 T HN 0.576 nan 8.240 nan 0.000 0.539 341 M N 1.494 121.155 119.600 0.100 0.000 2.202 341 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 341 M C 2.214 178.566 176.300 0.087 0.000 1.063 341 M CA 2.254 57.593 55.300 0.064 0.000 1.097 341 M CB -0.511 32.118 32.600 0.048 0.000 1.382 341 M HN 0.893 nan 8.290 nan 0.000 0.413 342 S N -0.898 114.883 115.700 0.136 0.000 2.474 342 S HA 0.094 4.564 4.470 -0.000 0.000 0.235 342 S C 1.613 176.242 174.600 0.049 0.000 0.997 342 S CA 1.083 59.341 58.200 0.096 0.000 0.949 342 S CB -0.407 62.876 63.200 0.138 0.000 0.766 342 S HN 0.838 nan 8.310 nan 0.000 0.517 343 G N 0.116 108.964 108.800 0.080 0.000 2.254 343 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 343 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 343 G C -0.060 174.869 174.900 0.048 0.000 1.003 343 G CA -0.019 45.114 45.100 0.055 0.000 0.622 343 G HN 0.612 nan 8.290 nan 0.000 0.507 344 Q N 1.629 121.450 119.800 0.036 0.000 2.392 344 Q HA 0.471 4.811 4.340 -0.000 0.000 0.262 344 Q C 0.564 176.621 176.000 0.095 0.000 1.003 344 Q CA 0.837 56.648 55.803 0.012 0.000 0.888 344 Q CB 0.699 29.371 28.738 -0.109 0.000 1.260 344 Q HN 0.542 nan 8.270 nan 0.000 0.435 345 T N -1.834 112.769 114.554 0.082 0.000 2.867 345 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 345 T C -0.315 174.482 174.700 0.161 0.000 1.000 345 T CA -0.819 61.355 62.100 0.122 0.000 1.042 345 T CB 1.132 70.059 68.868 0.099 0.000 0.973 345 T HN 0.266 nan 8.240 nan 0.000 0.465 346 V N 2.425 122.464 119.914 0.208 0.000 2.588 346 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 346 V C -0.028 176.197 176.094 0.218 0.000 1.042 346 V CA -0.935 61.527 62.300 0.270 0.000 0.877 346 V CB 1.653 33.713 31.823 0.396 0.000 0.996 346 V HN 1.058 nan 8.190 nan 0.000 0.425 347 E N 3.471 123.795 120.200 0.207 0.000 2.167 347 E HA 0.443 4.793 4.350 -0.000 0.000 0.284 347 E C -1.088 175.593 176.600 0.135 0.000 1.016 347 E CA -0.504 55.993 56.400 0.163 0.000 0.817 347 E CB 1.625 31.434 29.700 0.183 0.000 1.080 347 E HN 0.510 nan 8.360 nan 0.000 0.397 348 V N 7.260 127.236 119.914 0.103 0.000 2.427 348 V HA 0.037 4.156 4.120 -0.000 0.000 0.268 348 V C 1.142 177.236 176.094 0.000 0.000 1.046 348 V CA 0.078 62.416 62.300 0.064 0.000 0.970 348 V CB 0.836 32.704 31.823 0.075 0.000 1.001 348 V HN 0.850 nan 8.190 nan 0.000 0.476 349 L N 3.092 124.313 121.223 -0.004 0.000 2.357 349 L HA 0.299 4.639 4.340 -0.000 0.000 0.211 349 L C 0.909 177.745 176.870 -0.056 0.000 1.075 349 L CA 0.582 55.412 54.840 -0.018 0.000 0.830 349 L CB 0.238 42.303 42.059 0.011 0.000 0.996 349 L HN 0.674 nan 8.230 nan 0.000 0.467 350 N N -0.396 118.263 118.700 -0.070 0.000 2.500 350 N HA 0.050 4.790 4.740 -0.000 0.000 0.291 350 N C 0.568 176.011 175.510 -0.113 0.000 1.092 350 N CA 0.105 53.102 53.050 -0.088 0.000 0.890 350 N CB 1.811 40.265 38.487 -0.055 0.000 1.466 350 N HN -0.049 nan 8.380 nan 0.000 0.507 351 T N -0.720 113.714 114.554 -0.201 0.000 3.098 351 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 351 T C 0.913 175.608 174.700 -0.007 0.000 1.145 351 T CA 0.798 62.753 62.100 -0.243 0.000 1.092 351 T CB 0.081 68.640 68.868 -0.515 0.000 0.908 351 T HN 0.346 nan 8.240 nan 0.000 0.526 352 D N 1.502 121.884 120.400 -0.031 0.000 2.349 352 D HA 0.234 4.874 4.640 -0.000 0.000 0.215 352 D C 1.089 177.380 176.300 -0.015 0.000 1.016 352 D CA 0.106 54.097 54.000 -0.015 0.000 0.870 352 D CB -0.204 40.578 40.800 -0.030 0.000 0.917 352 D HN 0.537 nan 8.370 nan 0.000 0.524 353 A N 1.179 123.985 122.820 -0.023 0.000 3.215 353 A HA 0.179 4.499 4.320 -0.000 0.000 0.269 353 A C 1.237 178.790 177.584 -0.052 0.000 1.517 353 A CA -0.363 51.638 52.037 -0.060 0.000 1.221 353 A CB -0.191 18.746 19.000 -0.105 0.000 1.160 353 A HN 0.146 nan 8.150 nan 0.000 0.620 354 E N 0.213 120.409 120.200 -0.007 0.000 2.340 354 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 354 E C 1.454 177.999 176.600 -0.092 0.000 0.996 354 E CA 1.070 57.468 56.400 -0.003 0.000 0.869 354 E CB -0.895 28.839 29.700 0.056 0.000 0.835 354 E HN 0.371 nan 8.360 nan 0.000 0.493 355 G N 2.911 111.661 108.800 -0.083 0.000 2.440 355 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 355 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 355 G C 1.855 176.696 174.900 -0.099 0.000 1.154 355 G CA 1.314 46.361 45.100 -0.088 0.000 0.767 355 G HN 0.460 nan 8.290 nan 0.000 0.552 356 R N 0.160 120.593 120.500 -0.113 0.000 2.189 356 R HA 0.206 4.546 4.340 -0.000 0.000 0.218 356 R C 2.139 178.407 176.300 -0.053 0.000 1.074 356 R CA 0.775 56.820 56.100 -0.091 0.000 0.991 356 R CB -0.490 29.656 30.300 -0.256 0.000 0.883 356 R HN 0.389 nan 8.270 nan 0.000 0.457 357 L N 0.695 121.844 121.223 -0.123 0.000 2.270 357 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 357 L C 2.289 179.073 176.870 -0.143 0.000 1.104 357 L CA 0.269 55.064 54.840 -0.076 0.000 0.804 357 L CB -0.051 41.965 42.059 -0.072 0.000 0.937 357 L HN -0.002 nan 8.230 nan 0.000 0.450 358 V N 0.074 119.844 119.914 -0.241 0.000 2.346 358 V HA -0.196 3.923 4.120 -0.000 0.000 0.244 358 V C 2.331 178.220 176.094 -0.343 0.000 1.037 358 V CA 1.292 63.306 62.300 -0.477 0.000 1.029 358 V CB -0.108 31.321 31.823 -0.657 0.000 0.663 358 V HN 0.293 nan 8.190 nan 0.000 0.454 359 L N 0.545 121.646 121.223 -0.204 0.000 2.046 359 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 359 L C 2.882 179.683 176.870 -0.115 0.000 1.077 359 L CA 1.867 56.649 54.840 -0.098 0.000 0.747 359 L CB -1.027 41.027 42.059 -0.008 0.000 0.896 359 L HN 0.649 nan 8.230 nan 0.000 0.432 360 C N -0.923 118.225 119.300 -0.253 0.000 2.398 360 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 360 C C 2.255 177.035 174.990 -0.349 0.000 1.222 360 C CA 0.766 59.402 59.018 -0.636 0.000 1.746 360 C CB -1.062 25.756 27.740 -1.538 0.000 2.039 360 C HN 0.484 nan 8.230 nan 0.000 0.470 361 D N 0.933 121.234 120.400 -0.165 0.000 2.178 361 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 361 D C 2.397 178.766 176.300 0.116 0.000 0.974 361 D CA 1.237 55.247 54.000 0.017 0.000 0.841 361 D CB -0.239 40.618 40.800 0.095 0.000 0.953 361 D HN 0.487 nan 8.370 nan 0.000 0.478 362 V N 0.724 120.707 119.914 0.114 0.000 2.453 362 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 362 V C 2.514 178.740 176.094 0.221 0.000 1.048 362 V CA 0.843 63.245 62.300 0.170 0.000 1.049 362 V CB -0.326 31.576 31.823 0.130 0.000 0.672 362 V HN 0.195 nan 8.190 nan 0.000 0.457 363 L N -0.281 121.041 121.223 0.164 0.000 2.131 363 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 363 L C 2.541 179.576 176.870 0.274 0.000 1.092 363 L CA 1.653 56.639 54.840 0.242 0.000 0.759 363 L CB -0.815 41.340 42.059 0.160 0.000 0.903 363 L HN 0.340 nan 8.230 nan 0.000 0.435 364 T N -1.611 113.060 114.554 0.194 0.000 2.851 364 T HA -0.196 4.154 4.350 -0.000 0.000 0.262 364 T C 1.690 176.479 174.700 0.148 0.000 1.043 364 T CA 0.965 63.159 62.100 0.157 0.000 1.140 364 T CB -0.276 68.675 68.868 0.139 0.000 0.872 364 T HN 0.301 nan 8.240 nan 0.000 0.446 365 Y N 2.689 123.014 120.300 0.041 0.000 2.165 365 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 365 Y C 2.192 178.040 175.900 -0.086 0.000 1.155 365 Y CA 1.239 59.328 58.100 -0.019 0.000 1.164 365 Y CB -0.469 38.001 38.460 0.016 0.000 0.978 365 Y HN 0.109 nan 8.280 nan 0.000 0.513 366 V N -1.956 118.096 119.914 0.232 0.000 3.444 366 V HA -0.106 4.014 4.120 -0.000 0.000 0.271 366 V C 1.616 177.694 176.094 -0.028 0.000 1.188 366 V CA 1.531 63.904 62.300 0.123 0.000 1.168 366 V CB -0.787 31.233 31.823 0.329 0.000 0.810 366 V HN 0.417 nan 8.190 nan 0.000 0.500 367 E N 1.654 121.865 120.200 0.019 0.000 2.204 367 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 367 E C 2.390 178.916 176.600 -0.124 0.000 0.990 367 E CA 1.420 57.863 56.400 0.071 0.000 0.821 367 E CB -0.164 29.572 29.700 0.059 0.000 0.750 367 E HN 0.836 nan 8.360 nan 0.000 0.477 368 R N 0.258 120.515 120.500 -0.405 0.000 2.152 368 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 368 R C 1.259 177.330 176.300 -0.382 0.000 1.117 368 R CA 1.221 57.025 56.100 -0.492 0.000 0.981 368 R CB -0.450 29.386 30.300 -0.773 0.000 0.870 368 R HN 0.107 nan 8.270 nan 0.000 0.451 369 F N 1.593 121.514 119.950 -0.050 0.000 2.811 369 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 369 F C 0.092 175.884 175.800 -0.013 0.000 1.151 369 F CA -0.309 57.675 58.000 -0.026 0.000 1.412 369 F CB -0.442 38.551 39.000 -0.011 0.000 1.113 369 F HN 0.060 nan 8.300 nan 0.000 0.579 370 E N 0.266 120.527 120.200 0.102 0.000 2.210 370 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 370 E C -2.268 174.387 176.600 0.092 0.000 1.339 370 E CA -0.237 56.216 56.400 0.087 0.000 0.699 370 E CB -1.387 28.351 29.700 0.064 0.000 1.126 370 E HN 0.223 nan 8.360 nan 0.000 0.355 371 P HA -0.119 nan 4.420 nan 0.000 0.267 371 P C 0.566 177.882 177.300 0.028 0.000 1.200 371 P CA 0.448 63.559 63.100 0.018 0.000 0.772 371 P CB 0.905 32.521 31.700 -0.140 0.000 0.855 372 E N 1.780 122.000 120.200 0.033 0.000 2.140 372 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 372 E C 0.034 176.666 176.600 0.054 0.000 0.973 372 E CA 0.631 57.059 56.400 0.046 0.000 0.829 372 E CB 0.339 30.069 29.700 0.050 0.000 0.781 372 E HN 0.568 nan 8.360 nan 0.000 0.466 373 A N 0.368 123.218 122.820 0.050 0.000 2.549 373 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 373 A C -1.382 176.202 177.584 -0.001 0.000 1.061 373 A CA -0.611 51.469 52.037 0.072 0.000 0.690 373 A CB 2.085 21.179 19.000 0.157 0.000 1.287 373 A HN -0.038 nan 8.150 nan 0.000 0.402 374 V N 2.281 122.198 119.914 0.005 0.000 2.588 374 V HA 0.557 4.677 4.120 -0.000 0.000 0.304 374 V C -0.747 175.423 176.094 0.126 0.000 1.042 374 V CA -0.202 62.092 62.300 -0.011 0.000 0.877 374 V CB 1.584 33.240 31.823 -0.278 0.000 0.996 374 V HN 0.722 nan 8.190 nan 0.000 0.425 375 I N 4.097 124.706 120.570 0.065 0.000 2.468 375 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 375 I C -0.819 175.336 176.117 0.063 0.000 1.039 375 I CA -0.537 60.748 61.300 -0.024 0.000 1.074 375 I CB 2.100 40.009 38.000 -0.151 0.000 1.228 375 I HN 0.812 nan 8.210 nan 0.000 0.436 376 D N 6.084 126.564 120.400 0.134 0.000 2.229 376 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 376 D C -0.874 175.487 176.300 0.102 0.000 1.027 376 D CA -0.498 53.617 54.000 0.192 0.000 0.923 376 D CB 2.026 43.035 40.800 0.348 0.000 1.174 376 D HN 0.122 nan 8.370 nan 0.000 0.443 377 V N 0.632 120.599 119.914 0.088 0.000 2.443 377 V HA 0.776 4.896 4.120 -0.000 0.000 0.293 377 V C -0.412 175.725 176.094 0.072 0.000 1.021 377 V CA -0.616 61.706 62.300 0.037 0.000 0.848 377 V CB 0.659 32.492 31.823 0.018 0.000 0.998 377 V HN 0.970 nan 8.190 nan 0.000 0.424 378 A N 2.730 125.593 122.820 0.071 0.000 2.517 378 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 378 A C -0.056 177.585 177.584 0.095 0.000 1.050 378 A CA -0.490 51.609 52.037 0.104 0.000 0.694 378 A CB 1.717 20.815 19.000 0.162 0.000 1.277 378 A HN 0.872 nan 8.150 nan 0.000 0.400 379 T N 1.417 116.042 114.554 0.118 0.000 3.455 379 T HA 0.348 4.698 4.350 -0.000 0.000 0.286 379 T C 0.633 175.409 174.700 0.127 0.000 1.157 379 T CA -0.076 62.119 62.100 0.159 0.000 1.090 379 T CB -0.083 68.961 68.868 0.294 0.000 1.112 379 T HN 0.530 nan 8.240 nan 0.000 0.779 380 L N 2.911 124.199 121.223 0.108 0.000 2.286 380 L HA 0.342 4.682 4.340 -0.000 0.000 0.203 380 L C 1.085 177.997 176.870 0.070 0.000 1.068 380 L CA 1.080 55.983 54.840 0.103 0.000 0.811 380 L CB 0.280 42.449 42.059 0.183 0.000 0.989 380 L HN 0.875 nan 8.230 nan 0.000 0.467 381 T N -4.811 109.778 114.554 0.058 0.000 2.952 381 T HA 0.482 4.832 4.350 -0.000 0.000 0.305 381 T C 0.809 175.510 174.700 0.001 0.000 1.064 381 T CA -0.294 61.825 62.100 0.031 0.000 1.008 381 T CB 1.319 70.208 68.868 0.035 0.000 1.078 381 T HN 0.082 nan 8.240 nan 0.000 0.459 382 G N 0.840 109.640 108.800 -0.000 0.000 2.471 382 G HA2 0.127 4.087 3.960 -0.000 0.000 0.219 382 G HA3 0.127 4.087 3.960 -0.000 0.000 0.219 382 G C 1.531 176.401 174.900 -0.050 0.000 1.125 382 G CA 0.647 45.730 45.100 -0.027 0.000 0.775 382 G HN 1.175 nan 8.290 nan 0.000 0.548 383 A N -0.149 122.655 122.820 -0.028 0.000 1.972 383 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 383 A C 2.504 180.056 177.584 -0.052 0.000 1.169 383 A CA 1.599 53.618 52.037 -0.030 0.000 0.635 383 A CB -1.045 17.954 19.000 -0.002 0.000 0.810 383 A HN 0.460 nan 8.150 nan 0.000 0.446 384 C N -0.900 118.368 119.300 -0.054 0.000 2.440 384 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 384 C C 2.672 177.574 174.990 -0.145 0.000 1.295 384 C CA 1.298 60.268 59.018 -0.079 0.000 1.738 384 C CB -1.302 26.396 27.740 -0.070 0.000 1.987 384 C HN 0.429 nan 8.230 nan 0.000 0.492 385 V N 0.852 120.656 119.914 -0.183 0.000 2.490 385 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 385 V C 2.181 178.112 176.094 -0.271 0.000 1.061 385 V CA 2.188 64.307 62.300 -0.302 0.000 1.064 385 V CB -0.568 31.055 31.823 -0.333 0.000 0.670 385 V HN 0.561 nan 8.190 nan 0.000 0.461 386 I N 0.177 120.644 120.570 -0.172 0.000 2.353 386 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 386 I C 2.574 178.616 176.117 -0.125 0.000 1.119 386 I CA 1.210 62.429 61.300 -0.135 0.000 1.417 386 I CB -0.419 37.532 38.000 -0.082 0.000 1.078 386 I HN 0.260 nan 8.210 nan 0.000 0.421 387 A N 0.481 123.234 122.820 -0.113 0.000 1.855 387 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 387 A C 2.007 179.512 177.584 -0.131 0.000 1.191 387 A CA 1.425 53.404 52.037 -0.096 0.000 0.613 387 A CB -0.455 18.507 19.000 -0.064 0.000 0.829 387 A HN 0.406 nan 8.150 nan 0.000 0.442 388 L N -1.805 119.322 121.223 -0.160 0.000 2.906 388 L HA 0.384 4.724 4.340 -0.000 0.000 0.255 388 L C 1.243 177.971 176.870 -0.235 0.000 1.166 388 L CA 0.167 54.898 54.840 -0.183 0.000 0.977 388 L CB 0.187 42.160 42.059 -0.142 0.000 1.313 388 L HN 0.683 nan 8.230 nan 0.000 0.549 389 G N 0.443 109.057 108.800 -0.310 0.000 2.539 389 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.256 389 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.256 389 G C 0.294 174.813 174.900 -0.635 0.000 1.233 389 G CA 0.186 44.993 45.100 -0.487 0.000 0.936 389 G HN 0.303 nan 8.290 nan 0.000 0.571 390 H N 0.407 119.122 119.070 -0.590 0.000 2.622 390 H HA 0.152 4.708 4.556 -0.000 0.000 0.269 390 H C 2.014 177.083 175.328 -0.431 0.000 0.977 390 H CA 1.052 56.783 56.048 -0.528 0.000 1.179 390 H CB 0.282 29.731 29.762 -0.523 0.000 1.458 390 H HN 0.602 nan 8.280 nan 0.000 0.531 391 H N -0.151 118.893 119.070 -0.042 0.000 2.486 391 H HA 0.234 4.790 4.556 -0.000 0.000 0.287 391 H C 0.738 176.029 175.328 -0.063 0.000 1.010 391 H CA 0.369 56.387 56.048 -0.051 0.000 1.324 391 H CB 1.425 31.152 29.762 -0.059 0.000 1.446 391 H HN 0.148 nan 8.280 nan 0.000 0.537 392 I N 1.659 122.233 120.570 0.007 0.000 2.465 392 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 392 I C -0.043 176.053 176.117 -0.035 0.000 1.014 392 I CA -0.525 60.774 61.300 -0.002 0.000 1.093 392 I CB 2.315 40.315 38.000 -0.001 0.000 1.267 392 I HN -0.136 nan 8.210 nan 0.000 0.431 393 T N 4.164 118.703 114.554 -0.025 0.000 2.919 393 T HA 0.242 4.592 4.350 -0.000 0.000 0.302 393 T C 0.494 175.169 174.700 -0.042 0.000 1.031 393 T CA -0.299 61.767 62.100 -0.058 0.000 1.127 393 T CB 0.937 69.762 68.868 -0.072 0.000 0.952 393 T HN 0.777 nan 8.240 nan 0.000 0.540 394 G N 1.886 110.635 108.800 -0.085 0.000 2.370 394 G HA2 0.514 4.474 3.960 -0.000 0.000 0.272 394 G HA3 0.514 4.474 3.960 -0.000 0.000 0.272 394 G C -0.950 173.855 174.900 -0.159 0.000 1.208 394 G CA -0.387 44.669 45.100 -0.074 0.000 0.856 394 G HN 0.626 nan 8.290 nan 0.000 0.500 395 L N 2.427 123.577 121.223 -0.122 0.000 2.365 395 L HA 0.886 5.226 4.340 -0.000 0.000 0.273 395 L C -0.404 176.361 176.870 -0.176 0.000 1.000 395 L CA -0.735 53.984 54.840 -0.200 0.000 0.819 395 L CB 1.994 43.938 42.059 -0.193 0.000 1.284 395 L HN 0.553 nan 8.230 nan 0.000 0.418 396 M N 3.973 123.448 119.600 -0.209 0.000 2.593 396 M HA 0.932 5.412 4.480 -0.000 0.000 0.290 396 M C -0.973 175.111 176.300 -0.360 0.000 1.244 396 M CA -0.310 54.889 55.300 -0.167 0.000 0.857 396 M CB 2.517 35.125 32.600 0.014 0.000 1.738 396 M HN 0.784 nan 8.290 nan 0.000 0.461 397 A N 0.899 123.551 122.820 -0.280 0.000 2.601 397 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 397 A C -1.074 176.536 177.584 0.043 0.000 1.075 397 A CA -0.761 51.074 52.037 -0.338 0.000 0.671 397 A CB 0.923 19.761 19.000 -0.270 0.000 1.277 397 A HN 0.921 nan 8.150 nan 0.000 0.417 398 N N -0.107 118.769 118.700 0.292 0.000 2.203 398 N HA 0.179 4.919 4.740 -0.000 0.000 0.207 398 N C -0.312 175.366 175.510 0.281 0.000 1.130 398 N CA 0.374 53.632 53.050 0.348 0.000 0.861 398 N CB 0.190 38.952 38.487 0.459 0.000 1.005 398 N HN 0.654 nan 8.380 nan 0.000 0.507 399 H N 0.082 119.201 119.070 0.082 0.000 3.177 399 H HA 0.421 4.977 4.556 -0.000 0.000 0.314 399 H C 0.172 175.484 175.328 -0.028 0.000 1.059 399 H CA -0.698 55.380 56.048 0.050 0.000 1.515 399 H CB 0.570 30.388 29.762 0.095 0.000 1.672 399 H HN -0.134 nan 8.280 nan 0.000 0.514 400 N N 4.680 123.189 118.700 -0.319 0.000 2.094 400 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 400 N C -1.145 174.140 175.510 -0.375 0.000 1.023 400 N CA 1.396 54.224 53.050 -0.370 0.000 0.857 400 N CB -0.885 37.473 38.487 -0.216 0.000 1.013 400 N HN 0.549 nan 8.380 nan 0.000 0.426 401 P HA -0.078 nan 4.420 nan 0.000 0.216 401 P C 1.788 179.082 177.300 -0.010 0.000 1.153 401 P CA 0.525 63.561 63.100 -0.107 0.000 0.848 401 P CB 0.014 31.645 31.700 -0.114 0.000 0.787 402 L N -0.188 121.041 121.223 0.009 0.000 2.046 402 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 402 L C 2.174 179.011 176.870 -0.055 0.000 1.077 402 L CA 2.006 56.910 54.840 0.105 0.000 0.747 402 L CB -1.577 40.601 42.059 0.198 0.000 0.896 402 L HN -0.123 nan 8.230 nan 0.000 0.432 403 A N -1.403 121.307 122.820 -0.184 0.000 1.902 403 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 403 A C 2.190 179.641 177.584 -0.223 0.000 1.181 403 A CA 1.678 53.551 52.037 -0.272 0.000 0.623 403 A CB -0.949 17.819 19.000 -0.387 0.000 0.818 403 A HN 0.654 nan 8.150 nan 0.000 0.443 404 H N -0.080 118.937 119.070 -0.088 0.000 2.387 404 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 404 H C 2.034 177.352 175.328 -0.018 0.000 1.099 404 H CA 1.697 57.703 56.048 -0.070 0.000 1.315 404 H CB -0.314 29.409 29.762 -0.066 0.000 1.380 404 H HN 0.686 nan 8.280 nan 0.000 0.513 405 E N 0.339 120.631 120.200 0.153 0.000 2.077 405 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 405 E C 2.450 179.164 176.600 0.190 0.000 0.989 405 E CA 0.634 57.160 56.400 0.209 0.000 0.800 405 E CB -0.026 29.889 29.700 0.360 0.000 0.746 405 E HN 0.323 nan 8.360 nan 0.000 0.452 406 L N 0.782 122.029 121.223 0.040 0.000 2.056 406 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 406 L C 2.420 179.266 176.870 -0.040 0.000 1.078 406 L CA 0.488 55.281 54.840 -0.079 0.000 0.749 406 L CB -0.301 41.596 42.059 -0.269 0.000 0.901 406 L HN 0.185 nan 8.230 nan 0.000 0.433 407 I N 0.371 120.910 120.570 -0.052 0.000 2.179 407 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 407 I C 2.851 178.964 176.117 -0.006 0.000 1.088 407 I CA 1.684 62.955 61.300 -0.049 0.000 1.357 407 I CB -1.387 36.564 38.000 -0.083 0.000 1.051 407 I HN 0.207 nan 8.210 nan 0.000 0.409 408 A N 0.984 123.819 122.820 0.024 0.000 1.883 408 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 408 A C 2.569 180.175 177.584 0.038 0.000 1.186 408 A CA 2.205 54.259 52.037 0.028 0.000 0.624 408 A CB -0.885 18.145 19.000 0.050 0.000 0.822 408 A HN 0.426 nan 8.150 nan 0.000 0.444 409 A N 0.104 122.976 122.820 0.085 0.000 1.972 409 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 409 A C 2.498 180.119 177.584 0.061 0.000 1.169 409 A CA 2.365 54.469 52.037 0.112 0.000 0.635 409 A CB -0.880 18.241 19.000 0.203 0.000 0.810 409 A HN 1.041 nan 8.150 nan 0.000 0.446 410 S N -0.337 115.379 115.700 0.026 0.000 2.387 410 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 410 S C 1.654 176.247 174.600 -0.012 0.000 1.026 410 S CA 1.312 59.516 58.200 0.007 0.000 0.972 410 S CB -0.353 62.845 63.200 -0.004 0.000 0.814 410 S HN 0.660 nan 8.310 nan 0.000 0.477 411 E N 1.085 121.270 120.200 -0.026 0.000 2.072 411 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 411 E C 2.477 178.985 176.600 -0.154 0.000 0.982 411 E CA 1.168 57.529 56.400 -0.064 0.000 0.803 411 E CB -0.192 29.476 29.700 -0.053 0.000 0.755 411 E HN 0.647 nan 8.360 nan 0.000 0.453 412 Q N 0.349 120.049 119.800 -0.168 0.000 2.050 412 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 412 Q C 2.293 178.028 176.000 -0.442 0.000 0.980 412 Q CA 1.909 57.484 55.803 -0.382 0.000 0.840 412 Q CB -0.079 28.576 28.738 -0.138 0.000 0.898 412 Q HN 0.219 nan 8.270 nan 0.000 0.424 413 S N -1.019 114.631 115.700 -0.082 0.000 2.561 413 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 413 S C 1.417 176.025 174.600 0.014 0.000 0.977 413 S CA 0.363 58.603 58.200 0.067 0.000 0.926 413 S CB 0.110 63.377 63.200 0.112 0.000 0.769 413 S HN 0.538 nan 8.310 nan 0.000 0.533 414 G N 1.282 110.048 108.800 -0.056 0.000 2.198 414 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 414 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 414 G C -0.212 174.684 174.900 -0.007 0.000 1.025 414 G CA 0.298 45.376 45.100 -0.037 0.000 0.769 414 G HN 0.638 nan 8.290 nan 0.000 0.507 415 D N -0.007 120.392 120.400 -0.001 0.000 2.607 415 D HA 0.228 4.868 4.640 -0.000 0.000 0.318 415 D C 1.028 177.329 176.300 0.002 0.000 1.212 415 D CA -0.592 53.410 54.000 0.003 0.000 0.861 415 D CB 0.067 40.872 40.800 0.008 0.000 1.064 415 D HN 0.380 nan 8.370 nan 0.000 0.500 416 R N 0.537 121.043 120.500 0.010 0.000 2.698 416 R HA 0.491 4.831 4.340 -0.000 0.000 0.266 416 R C 0.026 176.347 176.300 0.036 0.000 1.026 416 R CA 0.106 56.224 56.100 0.030 0.000 1.102 416 R CB 0.927 31.258 30.300 0.051 0.000 0.978 416 R HN 0.312 nan 8.270 nan 0.000 0.436 417 A N 2.801 125.656 122.820 0.058 0.000 2.479 417 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 417 A C -1.781 175.908 177.584 0.176 0.000 1.121 417 A CA -0.671 51.399 52.037 0.054 0.000 0.743 417 A CB 2.089 21.071 19.000 -0.030 0.000 1.323 417 A HN 0.773 nan 8.150 nan 0.000 0.415 418 W N 1.834 123.080 121.300 -0.090 0.000 3.097 418 W HA 0.485 5.145 4.660 -0.000 0.000 0.335 418 W C -0.802 175.661 176.519 -0.093 0.000 1.114 418 W CA -0.475 56.824 57.345 -0.077 0.000 1.231 418 W CB 1.600 31.022 29.460 -0.064 0.000 1.388 418 W HN 0.918 nan 8.180 nan 0.000 0.485 419 R N 4.694 124.929 120.500 -0.442 0.000 2.389 419 R HA 0.460 4.800 4.340 -0.000 0.000 0.295 419 R C -0.754 175.463 176.300 -0.138 0.000 1.075 419 R CA 0.148 56.073 56.100 -0.293 0.000 1.005 419 R CB 0.542 30.623 30.300 -0.364 0.000 0.987 419 R HN 0.525 nan 8.270 nan 0.000 0.452 420 L N 6.657 127.849 121.223 -0.052 0.000 2.334 420 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 420 L C -1.849 174.979 176.870 -0.070 0.000 1.013 420 L CA -2.388 52.446 54.840 -0.011 0.000 0.816 420 L CB 1.960 44.018 42.059 -0.001 0.000 1.278 420 L HN 0.642 nan 8.230 nan 0.000 0.431 421 P HA 0.301 nan 4.420 nan 0.000 0.276 421 P C -0.768 176.441 177.300 -0.152 0.000 1.252 421 P CA -0.383 62.667 63.100 -0.083 0.000 0.802 421 P CB 1.720 33.405 31.700 -0.025 0.000 1.035 422 L N -0.200 120.989 121.223 -0.057 0.000 2.755 422 L HA 0.832 5.172 4.340 -0.000 0.000 0.243 422 L C 0.791 177.721 176.870 0.101 0.000 1.579 422 L CA -0.550 54.275 54.840 -0.024 0.000 1.669 422 L CB 0.840 42.944 42.059 0.074 0.000 2.294 422 L HN 0.731 nan 8.230 nan 0.000 0.588 423 G N -0.529 108.378 108.800 0.178 0.000 2.335 423 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.592 423 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.592 423 G C -0.710 174.320 174.900 0.216 0.000 1.442 423 G CA -0.480 44.758 45.100 0.230 0.000 0.976 423 G HN 0.480 nan 8.290 nan 0.000 0.652 424 D N 0.178 120.651 120.400 0.122 0.000 2.116 424 D HA -0.086 4.554 4.640 -0.000 0.000 0.193 424 D C 2.233 178.558 176.300 0.042 0.000 0.998 424 D CA 1.854 55.895 54.000 0.068 0.000 0.836 424 D CB 0.062 40.883 40.800 0.034 0.000 0.951 424 D HN 0.718 nan 8.370 nan 0.000 0.449 425 E N -0.670 119.524 120.200 -0.010 0.000 2.118 425 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 425 E C 2.006 178.501 176.600 -0.175 0.000 0.992 425 E CA 0.840 57.156 56.400 -0.139 0.000 0.804 425 E CB -0.172 29.372 29.700 -0.262 0.000 0.741 425 E HN 0.453 nan 8.360 nan 0.000 0.458 426 Y N 0.850 121.173 120.300 0.037 0.000 2.286 426 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 426 Y C 2.521 178.453 175.900 0.053 0.000 1.124 426 Y CA 0.672 58.801 58.100 0.049 0.000 1.178 426 Y CB -0.052 38.444 38.460 0.060 0.000 1.010 426 Y HN -0.049 nan 8.280 nan 0.000 0.536 427 Q N 0.639 120.556 119.800 0.194 0.000 2.135 427 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 427 Q C 1.821 177.870 176.000 0.083 0.000 0.981 427 Q CA 1.565 57.442 55.803 0.123 0.000 0.856 427 Q CB -0.331 28.455 28.738 0.079 0.000 0.902 427 Q HN 0.634 nan 8.270 nan 0.000 0.425 428 E N 0.503 120.734 120.200 0.051 0.000 2.268 428 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 428 E C 1.812 178.435 176.600 0.037 0.000 0.995 428 E CA 0.476 56.892 56.400 0.027 0.000 0.836 428 E CB 0.042 29.742 29.700 -0.001 0.000 0.763 428 E HN 0.419 nan 8.360 nan 0.000 0.491 429 Q N -0.104 119.730 119.800 0.056 0.000 2.436 429 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 429 Q C 1.422 177.472 176.000 0.083 0.000 0.965 429 Q CA 0.544 56.385 55.803 0.063 0.000 0.910 429 Q CB 0.169 28.955 28.738 0.080 0.000 0.980 429 Q HN 0.340 nan 8.270 nan 0.000 0.491 430 L N 0.566 121.850 121.223 0.102 0.000 2.611 430 L HA 0.136 4.475 4.340 -0.000 0.000 0.229 430 L C 0.170 177.101 176.870 0.102 0.000 1.137 430 L CA -0.130 54.788 54.840 0.129 0.000 0.901 430 L CB 0.068 42.236 42.059 0.181 0.000 1.098 430 L HN 0.116 nan 8.230 nan 0.000 0.456 431 E N 0.691 120.930 120.200 0.065 0.000 2.392 431 E HA 0.157 4.507 4.350 -0.000 0.000 0.264 431 E C 0.004 176.631 176.600 0.044 0.000 1.024 431 E CA 0.068 56.492 56.400 0.040 0.000 0.903 431 E CB 1.111 30.817 29.700 0.012 0.000 0.963 431 E HN 0.019 nan 8.360 nan 0.000 0.432 432 S N 1.874 117.592 115.700 0.031 0.000 2.541 432 S HA 0.248 4.718 4.470 -0.000 0.000 0.280 432 S C 0.035 174.582 174.600 -0.090 0.000 1.112 432 S CA -0.847 57.376 58.200 0.037 0.000 0.925 432 S CB 0.953 64.228 63.200 0.125 0.000 1.067 432 S HN 0.436 nan 8.310 nan 0.000 0.479 433 N N 2.231 120.753 118.700 -0.297 0.000 2.461 433 N HA 0.177 4.917 4.740 -0.000 0.000 0.188 433 N C 0.076 175.123 175.510 -0.772 0.000 1.134 433 N CA 0.645 53.321 53.050 -0.623 0.000 0.878 433 N CB -0.195 37.712 38.487 -0.966 0.000 0.972 433 N HN 0.629 nan 8.380 nan 0.000 0.456 434 F N -0.732 119.233 119.950 0.025 0.000 2.789 434 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 434 F C 0.918 176.738 175.800 0.032 0.000 1.079 434 F CA -0.443 57.573 58.000 0.026 0.000 1.205 434 F CB 0.344 39.360 39.000 0.027 0.000 1.046 434 F HN -0.140 nan 8.300 nan 0.000 0.586 435 A N -0.389 122.538 122.820 0.180 0.000 2.552 435 A HA 0.477 4.797 4.320 -0.000 0.000 0.288 435 A C 0.118 177.751 177.584 0.082 0.000 1.193 435 A CA -0.453 51.664 52.037 0.134 0.000 0.713 435 A CB 0.298 19.396 19.000 0.164 0.000 1.305 435 A HN -0.062 nan 8.150 nan 0.000 0.424 436 D N 0.021 120.461 120.400 0.066 0.000 2.221 436 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 436 D C 0.734 177.056 176.300 0.036 0.000 0.982 436 D CA 2.344 56.359 54.000 0.025 0.000 0.857 436 D CB -0.189 40.607 40.800 -0.007 0.000 0.934 436 D HN 0.630 nan 8.370 nan 0.000 0.475 437 M N -2.657 117.001 119.600 0.097 0.000 2.732 437 M HA 0.603 5.083 4.480 -0.000 0.000 0.272 437 M C -1.952 174.477 176.300 0.216 0.000 1.203 437 M CA -1.049 54.337 55.300 0.143 0.000 0.841 437 M CB 2.229 34.919 32.600 0.149 0.000 1.685 437 M HN -0.245 nan 8.290 nan 0.000 0.492 438 A N 1.410 124.359 122.820 0.216 0.000 2.282 438 A HA 0.583 4.903 4.320 -0.000 0.000 0.319 438 A C 0.460 178.183 177.584 0.232 0.000 1.121 438 A CA -0.404 51.751 52.037 0.197 0.000 0.836 438 A CB 0.478 19.562 19.000 0.141 0.000 1.146 438 A HN 1.003 nan 8.150 nan 0.000 0.494 439 N N 0.516 119.281 118.700 0.108 0.000 2.467 439 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 439 N C 0.131 175.522 175.510 -0.198 0.000 1.106 439 N CA 0.863 53.823 53.050 -0.149 0.000 0.892 439 N CB -0.385 37.972 38.487 -0.218 0.000 0.969 439 N HN 0.729 nan 8.380 nan 0.000 0.454 440 I N -6.140 114.408 120.570 -0.038 0.000 2.969 440 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 440 I C 0.438 176.581 176.117 0.044 0.000 1.149 440 I CA -1.383 59.905 61.300 -0.020 0.000 1.008 440 I CB 2.162 40.149 38.000 -0.022 0.000 1.232 440 I HN -0.231 nan 8.210 nan 0.000 0.435 441 G N 1.251 110.085 108.800 0.056 0.000 3.596 441 G HA2 0.620 4.580 3.960 -0.000 0.000 0.274 441 G HA3 0.620 4.580 3.960 -0.000 0.000 0.274 441 G C 0.435 175.373 174.900 0.064 0.000 1.007 441 G CA -0.110 45.037 45.100 0.078 0.000 0.825 441 G HN 1.481 nan 8.290 nan 0.000 0.508 442 G N -0.106 108.722 108.800 0.046 0.000 2.603 442 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 442 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 442 G C 0.535 175.459 174.900 0.040 0.000 1.286 442 G CA -0.170 44.953 45.100 0.038 0.000 0.871 442 G HN 0.252 nan 8.290 nan 0.000 0.568 443 R N 0.396 120.915 120.500 0.031 0.000 2.081 443 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 443 R C -1.218 175.109 176.300 0.044 0.000 1.131 443 R CA 1.647 57.765 56.100 0.030 0.000 0.960 443 R CB -1.122 29.190 30.300 0.020 0.000 0.856 443 R HN 0.439 nan 8.270 nan 0.000 0.436 444 P HA 0.067 nan 4.420 nan 0.000 0.266 444 P C -0.110 177.265 177.300 0.124 0.000 1.215 444 P CA 0.779 63.923 63.100 0.073 0.000 0.763 444 P CB 0.773 32.508 31.700 0.057 0.000 0.806 445 G N 3.189 112.074 108.800 0.142 0.000 2.249 445 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.273 445 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.273 445 G C 1.212 176.179 174.900 0.113 0.000 1.036 445 G CA 0.196 45.403 45.100 0.178 0.000 0.824 445 G HN 0.745 nan 8.290 nan 0.000 0.504 446 G N 0.124 108.969 108.800 0.075 0.000 2.469 446 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 446 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 446 G C 1.929 176.859 174.900 0.050 0.000 1.136 446 G CA 2.380 47.514 45.100 0.056 0.000 0.759 446 G HN 1.629 nan 8.290 nan 0.000 0.562 447 A N 0.421 123.264 122.820 0.038 0.000 1.929 447 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 447 A C 2.391 180.011 177.584 0.060 0.000 1.176 447 A CA 1.048 53.116 52.037 0.052 0.000 0.628 447 A CB -0.230 18.786 19.000 0.028 0.000 0.816 447 A HN 0.376 nan 8.150 nan 0.000 0.444 448 I N 0.408 120.972 120.570 -0.009 0.000 2.252 448 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 448 I C 2.813 178.928 176.117 -0.003 0.000 1.102 448 I CA 1.794 63.036 61.300 -0.096 0.000 1.385 448 I CB -0.589 37.153 38.000 -0.431 0.000 1.064 448 I HN 0.514 nan 8.210 nan 0.000 0.414 449 T N -0.638 113.963 114.554 0.077 0.000 2.867 449 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 449 T C 2.011 176.802 174.700 0.152 0.000 1.057 449 T CA 0.902 63.093 62.100 0.152 0.000 1.136 449 T CB -0.456 68.514 68.868 0.170 0.000 0.874 449 T HN 0.329 nan 8.240 nan 0.000 0.466 450 A N 1.991 124.875 122.820 0.106 0.000 1.902 450 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 450 A C 2.733 180.385 177.584 0.114 0.000 1.181 450 A CA 1.742 53.832 52.037 0.089 0.000 0.623 450 A CB -1.649 17.384 19.000 0.055 0.000 0.818 450 A HN 0.606 nan 8.150 nan 0.000 0.443 451 G N -0.901 107.961 108.800 0.103 0.000 2.421 451 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 451 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 451 G C 1.598 176.643 174.900 0.241 0.000 1.171 451 G CA 1.294 46.482 45.100 0.147 0.000 0.775 451 G HN 0.523 nan 8.290 nan 0.000 0.543 452 C N -0.147 119.270 119.300 0.194 0.000 2.413 452 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 452 C C 2.434 177.526 174.990 0.170 0.000 1.248 452 C CA 0.785 59.907 59.018 0.174 0.000 1.742 452 C CB -1.220 26.623 27.740 0.172 0.000 2.017 452 C HN 0.482 nan 8.230 nan 0.000 0.481 453 F N 1.341 121.342 119.950 0.085 0.000 2.102 453 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 453 F C 2.094 178.008 175.800 0.190 0.000 1.105 453 F CA 1.555 59.632 58.000 0.127 0.000 1.239 453 F CB -0.465 38.605 39.000 0.116 0.000 0.991 453 F HN 0.109 nan 8.300 nan 0.000 0.474 454 L N 0.124 121.543 121.223 0.327 0.000 2.046 454 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 454 L C 2.780 179.525 176.870 -0.208 0.000 1.077 454 L CA 1.470 56.398 54.840 0.147 0.000 0.747 454 L CB -1.110 41.055 42.059 0.176 0.000 0.896 454 L HN 0.356 nan 8.230 nan 0.000 0.432 455 S N 0.013 115.544 115.700 -0.282 0.000 2.440 455 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 455 S C 1.922 176.254 174.600 -0.446 0.000 1.010 455 S CA 0.851 58.721 58.200 -0.551 0.000 0.972 455 S CB -0.432 62.709 63.200 -0.098 0.000 0.774 455 S HN 0.419 nan 8.310 nan 0.000 0.501 456 R N -0.610 119.650 120.500 -0.401 0.000 2.323 456 R HA 0.173 4.513 4.340 -0.000 0.000 0.198 456 R C 0.380 176.131 176.300 -0.916 0.000 0.988 456 R CA 0.750 56.472 56.100 -0.630 0.000 1.041 456 R CB -0.215 29.624 30.300 -0.768 0.000 0.926 456 R HN 0.558 nan 8.270 nan 0.000 0.476 457 F N -1.223 118.450 119.950 -0.462 0.000 2.706 457 F HA 0.086 4.613 4.527 -0.000 0.000 0.313 457 F C 1.460 176.958 175.800 -0.503 0.000 1.096 457 F CA 0.065 57.824 58.000 -0.401 0.000 1.219 457 F CB 0.905 39.712 39.000 -0.322 0.000 1.051 457 F HN -0.124 nan 8.300 nan 0.000 0.568 458 T N -3.579 110.628 114.554 -0.577 0.000 3.228 458 T HA 0.238 4.588 4.350 -0.000 0.000 0.278 458 T C 1.459 175.721 174.700 -0.730 0.000 1.014 458 T CA -0.266 61.319 62.100 -0.858 0.000 0.904 458 T CB -0.111 68.064 68.868 -1.156 0.000 1.110 458 T HN 0.084 nan 8.240 nan 0.000 0.541 459 R N 1.298 121.483 120.500 -0.524 0.000 2.148 459 R HA 0.113 4.453 4.340 -0.000 0.000 0.227 459 R C 1.802 177.919 176.300 -0.305 0.000 1.103 459 R CA 0.916 56.812 56.100 -0.339 0.000 0.983 459 R CB -0.092 30.048 30.300 -0.266 0.000 0.874 459 R HN 0.380 nan 8.270 nan 0.000 0.451 460 K N -0.137 120.003 120.400 -0.433 0.000 2.505 460 K HA 0.000 4.320 4.320 -0.000 0.000 0.192 460 K C -0.774 175.760 176.600 -0.110 0.000 1.025 460 K CA 0.324 56.455 56.287 -0.259 0.000 1.086 460 K CB 0.354 32.733 32.500 -0.201 0.000 0.840 460 K HN 0.140 nan 8.250 nan 0.000 0.514 461 Y N -3.295 117.005 120.300 -0.000 0.000 2.677 461 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 461 Y C -1.113 174.826 175.900 0.065 0.000 1.196 461 Y CA -2.183 55.931 58.100 0.024 0.000 1.059 461 Y CB 0.023 38.516 38.460 0.054 0.000 1.315 461 Y HN -0.242 nan 8.280 nan 0.000 0.455 462 N N 1.314 120.183 118.700 0.282 0.000 2.483 462 N HA 0.199 4.939 4.740 -0.000 0.000 0.264 462 N C -1.294 174.492 175.510 0.460 0.000 1.197 462 N CA 0.378 53.547 53.050 0.199 0.000 0.927 462 N CB 0.894 39.307 38.487 -0.123 0.000 1.065 462 N HN 0.914 nan 8.380 nan 0.000 0.461 463 W N 1.478 122.911 121.300 0.222 0.000 3.217 463 W HA 0.636 5.296 4.660 -0.000 0.000 0.323 463 W C -1.833 174.767 176.519 0.136 0.000 1.216 463 W CA -0.677 56.798 57.345 0.216 0.000 1.194 463 W CB 1.004 30.681 29.460 0.361 0.000 1.397 463 W HN 0.526 nan 8.180 nan 0.000 0.537 464 A N 3.212 125.555 122.820 -0.794 0.000 2.435 464 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 464 A C -2.205 174.774 177.584 -1.009 0.000 1.064 464 A CA -0.665 50.791 52.037 -0.969 0.000 0.727 464 A CB 1.456 20.164 19.000 -0.486 0.000 1.284 464 A HN 0.904 nan 8.150 nan 0.000 0.415 465 H N 1.500 120.024 119.070 -0.911 0.000 2.539 465 H HA 0.666 5.222 4.556 -0.000 0.000 0.332 465 H C -1.661 173.522 175.328 -0.242 0.000 1.031 465 H CA -0.729 55.068 56.048 -0.418 0.000 1.206 465 H CB 0.791 30.419 29.762 -0.225 0.000 1.446 465 H HN 0.474 nan 8.280 nan 0.000 0.496 466 L N 4.938 125.880 121.223 -0.468 0.000 2.294 466 L HA 0.247 4.587 4.340 -0.000 0.000 0.283 466 L C -0.317 176.263 176.870 -0.483 0.000 1.015 466 L CA -0.746 53.835 54.840 -0.433 0.000 0.831 466 L CB 1.275 43.196 42.059 -0.229 0.000 1.217 466 L HN 0.650 nan 8.230 nan 0.000 0.420 467 D N 4.839 124.931 120.400 -0.514 0.000 2.396 467 D HA 0.223 4.863 4.640 -0.000 0.000 0.225 467 D C 0.577 176.789 176.300 -0.146 0.000 1.121 467 D CA -0.326 53.506 54.000 -0.280 0.000 0.853 467 D CB 1.142 41.828 40.800 -0.190 0.000 1.043 467 D HN 0.521 nan 8.370 nan 0.000 0.500 468 I N 0.835 121.357 120.570 -0.079 0.000 3.884 468 I HA 0.353 4.523 4.170 -0.000 0.000 0.330 468 I C 1.488 177.574 176.117 -0.051 0.000 1.451 468 I CA -0.591 60.673 61.300 -0.060 0.000 1.165 468 I CB 0.511 38.497 38.000 -0.023 0.000 1.097 468 I HN 0.185 nan 8.210 nan 0.000 0.404 469 A N 1.758 124.544 122.820 -0.057 0.000 1.978 469 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 469 A C 2.218 179.590 177.584 -0.355 0.000 1.170 469 A CA 1.987 53.969 52.037 -0.092 0.000 0.636 469 A CB -0.933 18.037 19.000 -0.050 0.000 0.810 469 A HN 0.600 nan 8.150 nan 0.000 0.448 470 G N -1.906 106.712 108.800 -0.303 0.000 2.833 470 G HA2 0.135 4.095 3.960 -0.000 0.000 0.210 470 G HA3 0.135 4.095 3.960 -0.000 0.000 0.210 470 G C 1.404 176.155 174.900 -0.249 0.000 1.139 470 G CA 1.322 46.205 45.100 -0.363 0.000 0.771 470 G HN 0.655 nan 8.290 nan 0.000 0.535 471 T N -2.332 112.101 114.554 -0.202 0.000 3.014 471 T HA 0.431 4.780 4.350 -0.000 0.000 0.250 471 T C 2.345 176.971 174.700 -0.122 0.000 1.060 471 T CA 1.074 63.092 62.100 -0.137 0.000 1.040 471 T CB 0.449 69.264 68.868 -0.088 0.000 0.971 471 T HN 0.156 nan 8.240 nan 0.000 0.497 472 A N 0.912 123.670 122.820 -0.103 0.000 2.067 472 A HA 0.434 4.754 4.320 -0.000 0.000 0.219 472 A C 0.681 178.304 177.584 0.066 0.000 1.158 472 A CA 0.505 52.565 52.037 0.038 0.000 0.661 472 A CB -0.685 18.450 19.000 0.224 0.000 0.801 472 A HN 0.922 nan 8.150 nan 0.000 0.452 473 W N -1.076 120.069 121.300 -0.258 0.000 2.989 473 W HA 0.630 5.290 4.660 -0.000 0.000 0.344 473 W C -0.958 175.375 176.519 -0.309 0.000 1.233 473 W CA -0.985 56.102 57.345 -0.431 0.000 1.187 473 W CB 0.381 29.276 29.460 -0.942 0.000 1.443 473 W HN 0.160 nan 8.180 nan 0.000 0.573 474 R N 1.323 121.735 120.500 -0.147 0.000 2.854 474 R HA 0.901 5.241 4.340 -0.000 0.000 0.271 474 R C -0.835 175.472 176.300 0.011 0.000 0.994 474 R CA -0.738 55.218 56.100 -0.241 0.000 0.945 474 R CB 1.970 32.145 30.300 -0.208 0.000 1.194 474 R HN 0.534 nan 8.270 nan 0.000 0.476 475 S N -0.581 115.081 115.700 -0.062 0.000 2.667 475 S HA 0.836 5.306 4.470 -0.000 0.000 0.292 475 S C 0.210 174.827 174.600 0.029 0.000 1.108 475 S CA -0.043 58.201 58.200 0.073 0.000 0.992 475 S CB 1.045 64.297 63.200 0.087 0.000 1.269 475 S HN 1.104 nan 8.310 nan 0.000 0.528 476 G N 1.103 109.932 108.800 0.050 0.000 2.593 476 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 476 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 476 G C 0.443 175.371 174.900 0.046 0.000 1.312 476 G CA 0.583 45.705 45.100 0.036 0.000 0.896 476 G HN 0.639 nan 8.290 nan 0.000 0.574 477 K N 0.128 120.551 120.400 0.037 0.000 2.057 477 K HA 0.245 4.565 4.320 -0.000 0.000 0.207 477 K C 2.555 179.186 176.600 0.051 0.000 1.049 477 K CA 2.781 59.093 56.287 0.042 0.000 0.931 477 K CB -0.754 31.766 32.500 0.034 0.000 0.714 477 K HN 1.477 nan 8.250 nan 0.000 0.440 478 A N 0.972 123.817 122.820 0.043 0.000 2.359 478 A HA 0.055 4.375 4.320 -0.000 0.000 0.240 478 A C 0.061 177.681 177.584 0.060 0.000 1.306 478 A CA -0.271 51.796 52.037 0.049 0.000 0.898 478 A CB -0.685 18.334 19.000 0.031 0.000 0.956 478 A HN 0.274 nan 8.150 nan 0.000 0.497 479 K N 0.757 121.204 120.400 0.079 0.000 2.511 479 K HA 0.199 4.519 4.320 -0.000 0.000 0.277 479 K C 0.235 176.911 176.600 0.127 0.000 1.025 479 K CA 1.156 57.515 56.287 0.120 0.000 1.112 479 K CB -0.190 32.400 32.500 0.150 0.000 0.859 479 K HN 0.541 nan 8.250 nan 0.000 0.485 480 G N 1.650 110.508 108.800 0.097 0.000 2.377 480 G HA2 0.417 4.377 3.960 -0.000 0.000 0.297 480 G HA3 0.417 4.377 3.960 -0.000 0.000 0.297 480 G C -1.551 173.253 174.900 -0.160 0.000 1.547 480 G CA -0.422 44.703 45.100 0.042 0.000 0.833 480 G HN 0.746 nan 8.290 nan 0.000 0.583 481 A N -0.111 122.574 122.820 -0.224 0.000 2.407 481 A HA 0.619 4.939 4.320 -0.000 0.000 0.248 481 A C 1.577 179.050 177.584 -0.186 0.000 1.082 481 A CA 0.981 52.850 52.037 -0.280 0.000 0.785 481 A CB 0.372 19.298 19.000 -0.123 0.000 1.020 481 A HN 1.944 nan 8.150 nan 0.000 0.489 482 T N -1.372 113.099 114.554 -0.139 0.000 3.040 482 T HA 0.408 4.757 4.350 -0.000 0.000 0.252 482 T C 1.434 176.069 174.700 -0.108 0.000 1.064 482 T CA 1.118 63.147 62.100 -0.119 0.000 1.110 482 T CB 0.045 68.861 68.868 -0.087 0.000 0.921 482 T HN 2.381 nan 8.240 nan 0.000 0.480 483 G N 1.919 110.672 108.800 -0.078 0.000 2.195 483 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 483 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 483 G C 0.249 175.135 174.900 -0.022 0.000 0.984 483 G CA -0.099 44.972 45.100 -0.048 0.000 0.633 483 G HN 0.699 nan 8.290 nan 0.000 0.525 484 R N 1.035 121.519 120.500 -0.026 0.000 2.694 484 R HA 0.391 4.730 4.340 -0.000 0.000 0.268 484 R C -1.933 174.363 176.300 -0.007 0.000 1.061 484 R CA -0.603 55.485 56.100 -0.019 0.000 1.133 484 R CB 0.710 30.993 30.300 -0.028 0.000 1.020 484 R HN 0.157 nan 8.270 nan 0.000 0.475 485 P HA 0.084 nan 4.420 nan 0.000 0.228 485 P C 0.511 177.804 177.300 -0.012 0.000 1.873 485 P CA -0.040 63.048 63.100 -0.020 0.000 1.033 485 P CB 0.411 32.089 31.700 -0.038 0.000 1.707 486 V N 1.282 121.192 119.914 -0.006 0.000 2.332 486 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 486 V C 2.713 178.806 176.094 -0.001 0.000 1.055 486 V CA 2.696 64.992 62.300 -0.005 0.000 1.038 486 V CB -1.236 30.584 31.823 -0.005 0.000 0.651 486 V HN 0.270 nan 8.190 nan 0.000 0.450 487 A N -0.507 122.317 122.820 0.006 0.000 1.877 487 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 487 A C 2.267 179.876 177.584 0.042 0.000 1.186 487 A CA 2.188 54.240 52.037 0.026 0.000 0.620 487 A CB -0.588 18.433 19.000 0.034 0.000 0.822 487 A HN 0.519 nan 8.150 nan 0.000 0.443 488 L N -0.446 120.794 121.223 0.028 0.000 1.989 488 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 488 L C 2.449 179.355 176.870 0.060 0.000 1.071 488 L CA 1.746 56.606 54.840 0.033 0.000 0.749 488 L CB -0.270 41.783 42.059 -0.009 0.000 0.890 488 L HN 0.442 nan 8.230 nan 0.000 0.431 489 L N -0.413 120.829 121.223 0.031 0.000 2.093 489 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 489 L C 2.845 179.780 176.870 0.107 0.000 1.085 489 L CA 1.014 55.893 54.840 0.064 0.000 0.755 489 L CB -0.871 41.195 42.059 0.010 0.000 0.904 489 L HN 0.363 nan 8.230 nan 0.000 0.435 490 A N -0.273 122.570 122.820 0.037 0.000 1.877 490 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 490 A C 2.233 179.819 177.584 0.003 0.000 1.186 490 A CA 1.874 53.902 52.037 -0.015 0.000 0.620 490 A CB -0.557 18.416 19.000 -0.045 0.000 0.822 490 A HN 0.374 nan 8.150 nan 0.000 0.443 491 Q N -1.014 118.828 119.800 0.071 0.000 2.096 491 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 491 Q C 1.694 177.763 176.000 0.114 0.000 0.982 491 Q CA 2.127 57.998 55.803 0.113 0.000 0.850 491 Q CB -0.642 28.207 28.738 0.184 0.000 0.901 491 Q HN 0.639 nan 8.270 nan 0.000 0.422 492 F N -0.114 119.832 119.950 -0.005 0.000 2.095 492 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 492 F C 1.518 177.303 175.800 -0.025 0.000 1.104 492 F CA 1.463 59.459 58.000 -0.008 0.000 1.232 492 F CB -0.210 38.780 39.000 -0.016 0.000 0.987 492 F HN 0.120 nan 8.300 nan 0.000 0.475 493 L N -0.335 120.836 121.223 -0.086 0.000 2.156 493 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 493 L C 2.480 179.192 176.870 -0.264 0.000 1.095 493 L CA 0.838 55.539 54.840 -0.231 0.000 0.770 493 L CB -0.711 41.292 42.059 -0.093 0.000 0.914 493 L HN 0.243 nan 8.230 nan 0.000 0.439 494 L N -0.248 120.832 121.223 -0.238 0.000 2.046 494 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 494 L C 2.352 179.129 176.870 -0.154 0.000 1.077 494 L CA 0.998 55.651 54.840 -0.312 0.000 0.747 494 L CB -0.561 41.313 42.059 -0.308 0.000 0.896 494 L HN 0.349 nan 8.230 nan 0.000 0.432 495 N N -0.119 118.511 118.700 -0.116 0.000 2.120 495 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 495 N C 1.863 177.297 175.510 -0.128 0.000 1.024 495 N CA 0.968 53.976 53.050 -0.071 0.000 0.852 495 N CB -0.256 38.199 38.487 -0.052 0.000 1.003 495 N HN 0.135 nan 8.380 nan 0.000 0.424 496 R N 0.753 121.084 120.500 -0.282 0.000 2.189 496 R HA 0.088 4.428 4.340 -0.000 0.000 0.223 496 R C 1.370 177.603 176.300 -0.111 0.000 1.092 496 R CA 0.516 56.463 56.100 -0.255 0.000 0.989 496 R CB -0.639 29.413 30.300 -0.413 0.000 0.876 496 R HN 0.210 nan 8.270 nan 0.000 0.457 497 A N -0.442 122.333 122.820 -0.076 0.000 2.251 497 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 497 A C 1.234 178.960 177.584 0.237 0.000 1.187 497 A CA 0.706 52.767 52.037 0.040 0.000 0.823 497 A CB 0.034 18.986 19.000 -0.079 0.000 0.846 497 A HN 0.351 nan 8.150 nan 0.000 0.486 498 G N -1.625 107.276 108.800 0.168 0.000 2.136 498 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 498 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 498 G C -0.210 174.815 174.900 0.209 0.000 0.989 498 G CA 0.032 45.223 45.100 0.152 0.000 0.682 498 G HN 0.282 nan 8.290 nan 0.000 0.522 499 F N 1.500 121.416 119.950 -0.057 0.000 2.421 499 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 499 F C 1.405 177.156 175.800 -0.083 0.000 1.115 499 F CA -1.346 56.619 58.000 -0.060 0.000 1.160 499 F CB 0.884 39.864 39.000 -0.033 0.000 1.123 499 F HN -0.063 nan 8.300 nan 0.000 0.508 500 N N 2.269 120.970 118.700 0.002 0.000 2.300 500 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 500 N C 1.795 177.229 175.510 -0.127 0.000 1.016 500 N CA 1.090 54.118 53.050 -0.037 0.000 0.876 500 N CB -0.073 38.376 38.487 -0.062 0.000 0.979 500 N HN 0.876 nan 8.380 nan 0.000 0.432 501 G N 1.959 110.542 108.800 -0.361 0.000 2.179 501 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 501 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 501 G C 0.007 174.652 174.900 -0.425 0.000 1.010 501 G CA 0.640 45.190 45.100 -0.917 0.000 0.736 501 G HN 0.566 nan 8.290 nan 0.000 0.513 502 E N 0.108 120.172 120.200 -0.227 0.000 1.435 502 E HA -0.232 4.118 4.350 -0.000 0.000 0.170 502 E C 0.725 177.315 176.600 -0.016 0.000 1.045 502 E CA 1.208 57.550 56.400 -0.097 0.000 0.473 502 E CB -0.581 29.056 29.700 -0.105 0.000 1.041 502 E HN 0.790 nan 8.360 nan 0.000 0.256 503 E N 0.000 120.237 120.200 0.061 0.000 2.725 503 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 503 E CA 0.000 56.481 56.400 0.136 0.000 0.976 503 E CB 0.000 29.830 29.700 0.217 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440