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 2x3h_1_B DATA FIRST_RESID 7 DATA SEQUENCE PKTEGILHKG QSLYEYLDAR VLTSKPFGAA GDATTDDTEV IAASLNSQKA DATA SEQUENCE VTISDGVFSS SGINSNYCNL DGRGSGVLSH RSSTGNYLVF NNPRTGRLSN DATA SEQUENCE ITVESNKATD TTQGQQVSLA GGSDVTVSDV NFSNVKGTGF SLIAYPNDAP DATA SEQUENCE PDGLMIKGIR GSYSGYATNK AAGCVLADSS VNSLIDNVIA KNYPQFGAVE DATA SEQUENCE LKGTASYNIV SNVIGADCQH VTYNGTEGPI APSNNLIKGV MANNPKYAAV DATA SEQUENCE VAGKGSTNLI SDVLVDYSTS DARQAHGVTV EGSDNVINNV LMSGCDGTNS DATA SEQUENCE LGQRQTATIA RFIGTANNNY ASVFPSYSAT GVITFESGST RNFVEVKHPG DATA SEQUENCE RRNDLLSSAS TIDGAATIDG TSNSNVVHAP ALGQYIGSMS GRFEWRIKSM DATA SEQUENCE SLPSGVLTSA DKYRMLGDGA VSLAVGGGTS SQVRLFTSDG TSRTVSLTNG DATA SEQUENCE NVRLSTSSTG YLQLGADAMT PDSTGTYALG SASRAWSGGF TQAAFTVT 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.313 177.300 0.022 0.000 1.155 7 P CA 0.000 63.110 63.100 0.016 0.000 0.800 7 P CB 0.000 31.710 31.700 0.017 0.000 0.726 8 K N -0.165 120.248 120.400 0.022 0.000 2.118 8 K HA 0.507 4.827 4.320 0.000 0.000 0.254 8 K C 1.127 177.757 176.600 0.049 0.000 0.961 8 K CA -0.377 55.930 56.287 0.033 0.000 0.876 8 K CB 1.360 33.870 32.500 0.017 0.000 1.077 8 K HN 0.630 nan 8.250 nan 0.000 0.440 9 T N -1.924 112.679 114.554 0.081 0.000 2.897 9 T HA -0.190 4.160 4.350 0.000 0.000 0.271 9 T C 1.386 176.162 174.700 0.127 0.000 1.084 9 T CA 1.461 63.623 62.100 0.105 0.000 1.123 9 T CB -0.296 68.650 68.868 0.130 0.000 0.865 9 T HN 0.783 nan 8.240 nan 0.000 0.496 10 E N 1.485 121.747 120.200 0.103 0.000 2.338 10 E HA 0.015 4.365 4.350 0.000 0.000 0.197 10 E C 2.006 178.627 176.600 0.036 0.000 1.007 10 E CA 0.917 57.351 56.400 0.058 0.000 0.849 10 E CB -0.578 29.080 29.700 -0.070 0.000 0.774 10 E HN 0.609 nan 8.360 nan 0.000 0.506 11 G N 1.152 109.970 108.800 0.031 0.000 3.337 11 G HA2 0.312 4.272 3.960 0.000 0.000 0.246 11 G HA3 0.312 4.272 3.960 0.000 0.000 0.246 11 G C 0.241 175.158 174.900 0.028 0.000 1.131 11 G CA -0.384 44.729 45.100 0.022 0.000 0.773 11 G HN 0.073 nan 8.290 nan 0.000 0.544 12 I N 0.509 121.104 120.570 0.042 0.000 2.603 12 I HA 0.444 4.614 4.170 0.000 0.000 0.300 12 I C -0.609 175.537 176.117 0.048 0.000 1.017 12 I CA -0.943 60.381 61.300 0.040 0.000 1.098 12 I CB 2.552 40.577 38.000 0.042 0.000 1.279 12 I HN -0.213 nan 8.210 nan 0.000 0.437 13 L N 4.141 125.386 121.223 0.037 0.000 2.329 13 L HA 0.435 4.775 4.340 0.000 0.000 0.279 13 L C -0.935 175.963 176.870 0.047 0.000 1.014 13 L CA -0.711 54.150 54.840 0.033 0.000 0.814 13 L CB 1.469 43.531 42.059 0.005 0.000 1.257 13 L HN 0.545 nan 8.230 nan 0.000 0.424 14 H N 3.959 122.977 119.070 -0.087 0.000 2.638 14 H HA 0.270 4.826 4.556 0.000 0.000 0.317 14 H C -0.548 174.680 175.328 -0.168 0.000 1.006 14 H CA -0.800 55.145 56.048 -0.171 0.000 1.222 14 H CB 0.686 30.250 29.762 -0.330 0.000 1.419 14 H HN 0.469 nan 8.280 nan 0.000 0.489 15 K N 4.037 124.130 120.400 -0.512 0.000 3.077 15 K HA -0.226 4.095 4.320 0.000 0.000 0.264 15 K C 0.779 177.270 176.600 -0.181 0.000 1.008 15 K CA 0.838 56.899 56.287 -0.377 0.000 0.740 15 K CB -1.592 30.612 32.500 -0.493 0.000 1.273 15 K HN 1.173 nan 8.250 nan 0.000 0.477 16 G N 0.058 108.790 108.800 -0.113 0.000 2.148 16 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 16 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 16 G C -0.135 174.752 174.900 -0.022 0.000 0.981 16 G CA 0.915 45.982 45.100 -0.055 0.000 0.670 16 G HN 0.656 nan 8.290 nan 0.000 0.528 17 Q N -0.709 119.084 119.800 -0.011 0.000 2.433 17 Q HA 0.729 5.069 4.340 0.000 0.000 0.279 17 Q C 0.042 176.084 176.000 0.068 0.000 1.105 17 Q CA -0.278 55.548 55.803 0.038 0.000 0.815 17 Q CB 1.513 30.290 28.738 0.065 0.000 1.403 17 Q HN 0.718 nan 8.270 nan 0.000 0.435 18 S N 0.938 116.692 115.700 0.090 0.000 2.575 18 S HA -0.064 4.406 4.470 0.000 0.000 0.295 18 S C 0.750 175.442 174.600 0.152 0.000 1.267 18 S CA -0.493 57.776 58.200 0.115 0.000 1.074 18 S CB 0.247 63.528 63.200 0.135 0.000 0.829 18 S HN 0.656 nan 8.310 nan 0.000 0.497 19 L N 6.599 127.904 121.223 0.136 0.000 2.141 19 L HA 0.052 4.392 4.340 0.000 0.000 0.209 19 L C 1.787 178.739 176.870 0.137 0.000 1.094 19 L CA 1.947 56.866 54.840 0.133 0.000 0.763 19 L CB -1.302 40.807 42.059 0.083 0.000 0.908 19 L HN 0.948 nan 8.230 nan 0.000 0.437 20 Y N 0.611 120.937 120.300 0.044 0.000 2.053 20 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 20 Y C 2.424 178.335 175.900 0.017 0.000 1.159 20 Y CA 2.339 60.447 58.100 0.012 0.000 1.125 20 Y CB -0.112 38.344 38.460 -0.008 0.000 0.969 20 Y HN 0.275 nan 8.280 nan 0.000 0.492 21 E N -0.702 119.603 120.200 0.176 0.000 2.110 21 E HA -0.261 4.090 4.350 0.000 0.000 0.193 21 E C 2.048 178.644 176.600 -0.007 0.000 0.988 21 E CA 1.517 57.962 56.400 0.075 0.000 0.804 21 E CB -0.963 28.838 29.700 0.168 0.000 0.745 21 E HN 0.717 nan 8.360 nan 0.000 0.458 22 Y N 1.635 121.908 120.300 -0.045 0.000 2.128 22 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 22 Y C 2.258 178.089 175.900 -0.116 0.000 1.154 22 Y CA 1.510 59.583 58.100 -0.045 0.000 1.149 22 Y CB -0.327 38.142 38.460 0.015 0.000 0.976 22 Y HN -0.079 nan 8.280 nan 0.000 0.505 23 L N -0.113 121.055 121.223 -0.091 0.000 2.017 23 L HA -0.234 4.106 4.340 0.000 0.000 0.208 23 L C 2.151 178.828 176.870 -0.323 0.000 1.073 23 L CA 1.973 56.680 54.840 -0.221 0.000 0.745 23 L CB -0.613 41.340 42.059 -0.177 0.000 0.894 23 L HN 0.222 nan 8.230 nan 0.000 0.432 24 D N -0.665 119.489 120.400 -0.410 0.000 2.183 24 D HA -0.099 4.541 4.640 0.000 0.000 0.203 24 D C 1.995 178.142 176.300 -0.256 0.000 0.969 24 D CA 1.134 54.892 54.000 -0.404 0.000 0.842 24 D CB 0.238 40.675 40.800 -0.604 0.000 0.957 24 D HN 0.277 nan 8.370 nan 0.000 0.484 25 A N -0.390 122.292 122.820 -0.230 0.000 1.956 25 A HA 0.138 4.458 4.320 0.000 0.000 0.212 25 A C 2.036 179.498 177.584 -0.204 0.000 1.188 25 A CA 0.403 52.339 52.037 -0.170 0.000 0.675 25 A CB 0.086 19.020 19.000 -0.111 0.000 0.845 25 A HN 0.100 nan 8.150 nan 0.000 0.455 26 R N -1.125 119.182 120.500 -0.323 0.000 2.279 26 R HA 0.251 4.591 4.340 0.000 0.000 0.195 26 R C -0.505 175.572 176.300 -0.373 0.000 0.905 26 R CA 0.112 55.989 56.100 -0.370 0.000 1.044 26 R CB 0.485 30.467 30.300 -0.530 0.000 1.056 26 R HN 0.235 nan 8.270 nan 0.000 0.535 27 V N 3.432 123.109 119.914 -0.395 0.000 2.406 27 V HA 0.206 4.326 4.120 0.000 0.000 0.272 27 V C 0.289 176.287 176.094 -0.160 0.000 1.043 27 V CA -0.454 61.683 62.300 -0.272 0.000 0.915 27 V CB 1.360 33.035 31.823 -0.246 0.000 0.988 27 V HN 0.138 nan 8.190 nan 0.000 0.466 28 L N 5.395 126.552 121.223 -0.110 0.000 2.397 28 L HA 0.499 4.839 4.340 0.000 0.000 0.271 28 L C 0.694 177.537 176.870 -0.046 0.000 1.148 28 L CA 0.093 54.889 54.840 -0.073 0.000 0.825 28 L CB 1.095 43.121 42.059 -0.056 0.000 1.117 28 L HN 0.826 nan 8.230 nan 0.000 0.456 29 T N -2.795 111.742 114.554 -0.030 0.000 2.916 29 T HA 0.258 4.608 4.350 0.000 0.000 0.292 29 T C 0.796 175.501 174.700 0.009 0.000 1.064 29 T CA -0.191 61.909 62.100 -0.001 0.000 1.011 29 T CB 1.728 70.609 68.868 0.022 0.000 1.152 29 T HN 0.586 nan 8.240 nan 0.000 0.510 30 S N 0.013 115.731 115.700 0.031 0.000 2.453 30 S HA 0.083 4.553 4.470 0.000 0.000 0.231 30 S C 0.574 175.204 174.600 0.050 0.000 1.005 30 S CA 0.291 58.517 58.200 0.042 0.000 0.949 30 S CB -0.806 62.432 63.200 0.063 0.000 0.774 30 S HN 1.046 nan 8.310 nan 0.000 0.510 31 K N -0.484 119.951 120.400 0.058 0.000 2.575 31 K HA 0.599 4.919 4.320 0.000 0.000 0.279 31 K C -3.711 172.916 176.600 0.045 0.000 0.969 31 K CA -2.295 54.014 56.287 0.037 0.000 0.868 31 K CB 0.371 32.988 32.500 0.195 0.000 1.457 31 K HN -0.201 nan 8.250 nan 0.000 0.426 32 P HA 0.007 nan 4.420 nan 0.000 0.268 32 P C -0.886 176.486 177.300 0.121 0.000 1.204 32 P CA -0.133 63.000 63.100 0.055 0.000 0.768 32 P CB 0.142 31.850 31.700 0.013 0.000 0.842 33 F N 2.650 122.608 119.950 0.013 0.000 2.578 33 F HA 0.307 4.834 4.527 0.000 0.000 0.376 33 F C 1.561 177.387 175.800 0.042 0.000 1.085 33 F CA 2.007 60.023 58.000 0.027 0.000 1.260 33 F CB -0.115 38.893 39.000 0.013 0.000 1.095 33 F HN 0.667 nan 8.300 nan 0.000 0.573 34 G N 3.312 111.774 108.800 -0.562 0.000 2.213 34 G HA2 -0.117 3.843 3.960 0.000 0.000 0.236 34 G HA3 -0.117 3.843 3.960 0.000 0.000 0.236 34 G C 0.044 174.868 174.900 -0.126 0.000 0.991 34 G CA -0.147 44.739 45.100 -0.356 0.000 0.629 34 G HN 1.321 nan 8.290 nan 0.000 0.517 35 A N 0.386 123.189 122.820 -0.027 0.000 2.328 35 A HA 0.878 5.198 4.320 0.000 0.000 0.284 35 A C 1.395 179.038 177.584 0.099 0.000 1.160 35 A CA 0.882 52.988 52.037 0.115 0.000 0.818 35 A CB 1.039 20.188 19.000 0.248 0.000 1.087 35 A HN 1.651 nan 8.150 nan 0.000 0.504 36 A N 2.392 125.243 122.820 0.052 0.000 1.878 36 A HA 0.411 4.731 4.320 0.000 0.000 0.213 36 A C 1.875 179.358 177.584 -0.169 0.000 1.192 36 A CA 1.296 53.305 52.037 -0.047 0.000 0.619 36 A CB -0.988 17.976 19.000 -0.060 0.000 0.837 36 A HN 2.577 nan 8.150 nan 0.000 0.446 37 G N 0.520 109.091 108.800 -0.381 0.000 2.221 37 G HA2 -0.280 3.681 3.960 0.000 0.000 0.265 37 G HA3 -0.280 3.681 3.960 0.000 0.000 0.265 37 G C 0.041 174.598 174.900 -0.571 0.000 1.041 37 G CA 0.992 45.433 45.100 -1.100 0.000 0.807 37 G HN 0.866 nan 8.290 nan 0.000 0.502 38 D N -1.755 118.458 120.400 -0.310 0.000 2.402 38 D HA 0.492 5.132 4.640 0.000 0.000 0.216 38 D C 1.624 177.840 176.300 -0.139 0.000 1.128 38 D CA 0.632 54.520 54.000 -0.187 0.000 0.833 38 D CB -0.251 40.476 40.800 -0.120 0.000 0.971 38 D HN 1.496 nan 8.370 nan 0.000 0.503 39 A N -0.391 122.337 122.820 -0.153 0.000 3.413 39 A HA -0.294 4.026 4.320 0.000 0.000 0.268 39 A C 1.744 179.298 177.584 -0.051 0.000 1.128 39 A CA 2.451 54.438 52.037 -0.083 0.000 1.062 39 A CB -2.476 16.484 19.000 -0.066 0.000 1.121 39 A HN 0.691 nan 8.150 nan 0.000 0.895 40 T N -5.282 109.240 114.554 -0.054 0.000 3.057 40 T HA 0.349 4.699 4.350 0.000 0.000 0.254 40 T C 0.764 175.449 174.700 -0.025 0.000 0.965 40 T CA 1.029 63.108 62.100 -0.036 0.000 0.978 40 T CB -0.129 68.716 68.868 -0.037 0.000 1.169 40 T HN 0.635 nan 8.240 nan 0.000 0.489 41 T N 3.719 118.255 114.554 -0.029 0.000 2.916 41 T HA 0.231 4.582 4.350 0.000 0.000 0.303 41 T C -0.382 174.324 174.700 0.009 0.000 1.025 41 T CA -0.046 62.045 62.100 -0.014 0.000 1.142 41 T CB 0.621 69.475 68.868 -0.023 0.000 0.947 41 T HN 0.268 nan 8.240 nan 0.000 0.544 42 D N 2.166 122.576 120.400 0.017 0.000 2.344 42 D HA 0.047 4.687 4.640 0.000 0.000 0.253 42 D C 0.192 176.526 176.300 0.057 0.000 1.255 42 D CA -0.336 53.686 54.000 0.037 0.000 0.894 42 D CB 0.485 41.301 40.800 0.028 0.000 1.067 42 D HN 0.338 nan 8.370 nan 0.000 0.492 43 D N 2.454 122.910 120.400 0.095 0.000 2.340 43 D HA -0.009 4.631 4.640 0.000 0.000 0.217 43 D C 1.461 177.830 176.300 0.116 0.000 1.081 43 D CA 0.181 54.255 54.000 0.123 0.000 0.842 43 D CB 0.511 41.443 40.800 0.221 0.000 0.934 43 D HN 0.404 nan 8.370 nan 0.000 0.511 44 T N 0.562 115.179 114.554 0.105 0.000 2.635 44 T HA -0.185 4.165 4.350 0.000 0.000 0.267 44 T C 1.770 176.515 174.700 0.075 0.000 1.040 44 T CA 1.023 63.184 62.100 0.102 0.000 1.156 44 T CB 0.091 69.016 68.868 0.096 0.000 0.863 44 T HN 0.207 nan 8.240 nan 0.000 0.430 45 E N 0.351 120.588 120.200 0.062 0.000 2.038 45 E HA -0.116 4.234 4.350 0.000 0.000 0.195 45 E C 2.476 179.106 176.600 0.051 0.000 1.000 45 E CA 1.116 57.547 56.400 0.051 0.000 0.803 45 E CB -0.343 29.384 29.700 0.045 0.000 0.750 45 E HN 0.296 nan 8.360 nan 0.000 0.448 46 V N 1.401 121.347 119.914 0.054 0.000 2.358 46 V HA -0.238 3.882 4.120 0.000 0.000 0.246 46 V C 2.404 178.522 176.094 0.041 0.000 1.047 46 V CA 1.372 63.703 62.300 0.051 0.000 1.035 46 V CB -0.367 31.487 31.823 0.051 0.000 0.658 46 V HN 0.226 nan 8.190 nan 0.000 0.452 47 I N 0.375 120.969 120.570 0.041 0.000 2.252 47 I HA -0.214 3.956 4.170 0.000 0.000 0.245 47 I C 2.667 178.796 176.117 0.020 0.000 1.102 47 I CA 1.403 62.712 61.300 0.014 0.000 1.385 47 I CB -0.579 37.431 38.000 0.017 0.000 1.064 47 I HN 0.281 nan 8.210 nan 0.000 0.414 48 A N 0.829 123.669 122.820 0.033 0.000 1.908 48 A HA -0.200 4.120 4.320 0.000 0.000 0.218 48 A C 2.553 180.160 177.584 0.039 0.000 1.181 48 A CA 1.949 54.004 52.037 0.029 0.000 0.627 48 A CB -0.863 18.156 19.000 0.032 0.000 0.818 48 A HN 0.435 nan 8.150 nan 0.000 0.445 49 A N -0.655 122.190 122.820 0.042 0.000 1.902 49 A HA -0.090 4.230 4.320 0.000 0.000 0.217 49 A C 2.467 180.076 177.584 0.041 0.000 1.181 49 A CA 2.159 54.223 52.037 0.045 0.000 0.623 49 A CB -0.901 18.127 19.000 0.047 0.000 0.818 49 A HN 0.456 nan 8.150 nan 0.000 0.443 50 S N -0.165 115.554 115.700 0.032 0.000 2.356 50 S HA -0.075 4.395 4.470 0.000 0.000 0.223 50 S C 1.784 176.402 174.600 0.031 0.000 1.032 50 S CA 1.464 59.675 58.200 0.018 0.000 1.005 50 S CB -0.453 62.746 63.200 -0.002 0.000 0.867 50 S HN 0.509 nan 8.310 nan 0.000 0.449 51 L N 1.609 122.865 121.223 0.053 0.000 2.275 51 L HA -0.032 4.308 4.340 0.000 0.000 0.215 51 L C 1.791 178.759 176.870 0.164 0.000 1.119 51 L CA 0.769 55.676 54.840 0.112 0.000 0.790 51 L CB -0.452 41.688 42.059 0.136 0.000 0.919 51 L HN 0.322 nan 8.230 nan 0.000 0.443 52 N N -0.250 118.529 118.700 0.133 0.000 2.398 52 N HA -0.010 4.730 4.740 0.000 0.000 0.188 52 N C 0.891 176.496 175.510 0.157 0.000 1.122 52 N CA 0.230 53.398 53.050 0.197 0.000 0.866 52 N CB 0.347 38.913 38.487 0.133 0.000 0.970 52 N HN 0.320 nan 8.380 nan 0.000 0.462 53 S N -0.013 115.708 115.700 0.036 0.000 2.634 53 S HA 0.146 4.616 4.470 0.000 0.000 0.261 53 S C 0.758 175.183 174.600 -0.292 0.000 1.271 53 S CA -0.343 57.806 58.200 -0.085 0.000 0.985 53 S CB 1.124 64.288 63.200 -0.060 0.000 0.968 53 S HN 0.112 nan 8.310 nan 0.000 0.568 54 Q N -0.204 119.366 119.800 -0.384 0.000 2.188 54 Q HA 0.257 4.597 4.340 0.000 0.000 0.212 54 Q C -0.337 175.504 176.000 -0.266 0.000 0.846 54 Q CA -0.018 55.461 55.803 -0.540 0.000 0.989 54 Q CB 0.303 28.704 28.738 -0.561 0.000 1.114 54 Q HN 0.510 nan 8.270 nan 0.000 0.488 55 K N 0.637 120.932 120.400 -0.174 0.000 2.123 55 K HA 0.571 4.891 4.320 0.000 0.000 0.248 55 K C -0.431 176.115 176.600 -0.090 0.000 0.969 55 K CA -0.580 55.638 56.287 -0.115 0.000 0.882 55 K CB 1.350 33.795 32.500 -0.091 0.000 1.080 55 K HN 0.007 nan 8.250 nan 0.000 0.441 56 A N 1.694 124.469 122.820 -0.076 0.000 2.492 56 A HA 0.224 4.544 4.320 0.000 0.000 0.254 56 A C -0.136 177.412 177.584 -0.060 0.000 1.091 56 A CA -0.329 51.670 52.037 -0.064 0.000 0.768 56 A CB -0.031 18.933 19.000 -0.060 0.000 1.028 56 A HN 0.381 nan 8.150 nan 0.000 0.498 57 V N 3.194 123.075 119.914 -0.055 0.000 2.427 57 V HA 0.443 4.563 4.120 0.000 0.000 0.286 57 V C 0.424 176.477 176.094 -0.069 0.000 1.034 57 V CA -0.266 62.000 62.300 -0.057 0.000 0.893 57 V CB 1.643 33.439 31.823 -0.046 0.000 0.982 57 V HN 0.899 nan 8.190 nan 0.000 0.452 58 T N 6.359 120.869 114.554 -0.074 0.000 2.770 58 T HA 0.639 4.989 4.350 0.000 0.000 0.283 58 T C -0.286 174.337 174.700 -0.128 0.000 0.988 58 T CA -0.084 61.968 62.100 -0.080 0.000 0.957 58 T CB 0.615 69.451 68.868 -0.053 0.000 0.930 58 T HN 0.430 nan 8.240 nan 0.000 0.443 59 I N 3.956 124.420 120.570 -0.177 0.000 2.495 59 I HA 0.389 4.559 4.170 0.000 0.000 0.277 59 I C 0.193 176.188 176.117 -0.203 0.000 1.045 59 I CA -0.469 60.611 61.300 -0.366 0.000 1.135 59 I CB 0.880 38.557 38.000 -0.539 0.000 1.241 59 I HN 0.670 nan 8.210 nan 0.000 0.469 60 S N 2.341 118.029 115.700 -0.021 0.000 2.685 60 S HA 0.563 5.033 4.470 0.000 0.000 0.282 60 S C -0.523 174.240 174.600 0.273 0.000 1.159 60 S CA -0.690 57.587 58.200 0.129 0.000 0.833 60 S CB 2.161 65.394 63.200 0.055 0.000 1.151 60 S HN 0.548 nan 8.310 nan 0.000 0.485 61 D N -0.149 120.361 120.400 0.184 0.000 2.699 61 D HA 0.070 4.710 4.640 0.000 0.000 0.239 61 D C 0.133 176.497 176.300 0.107 0.000 1.136 61 D CA 2.238 56.314 54.000 0.125 0.000 0.668 61 D CB -1.461 39.395 40.800 0.093 0.000 1.060 61 D HN 1.304 nan 8.370 nan 0.000 0.429 62 G N -2.723 106.148 108.800 0.119 0.000 2.328 62 G HA2 0.453 4.413 3.960 0.000 0.000 0.295 62 G HA3 0.453 4.413 3.960 0.000 0.000 0.295 62 G C -1.502 173.285 174.900 -0.188 0.000 1.413 62 G CA -0.444 44.548 45.100 -0.181 0.000 0.817 62 G HN 0.268 nan 8.290 nan 0.000 0.546 63 V N 0.528 120.229 119.914 -0.355 0.000 2.370 63 V HA 0.583 4.704 4.120 0.000 0.000 0.283 63 V C -0.986 174.918 176.094 -0.318 0.000 1.023 63 V CA -0.440 61.767 62.300 -0.154 0.000 0.857 63 V CB 0.927 32.705 31.823 -0.075 0.000 0.985 63 V HN 0.499 nan 8.190 nan 0.000 0.443 64 F N 2.751 122.734 119.950 0.055 0.000 2.311 64 F HA 0.366 4.893 4.527 0.000 0.000 0.371 64 F C 0.871 176.725 175.800 0.089 0.000 1.083 64 F CA -0.301 57.736 58.000 0.062 0.000 1.113 64 F CB 1.665 40.704 39.000 0.064 0.000 1.349 64 F HN 0.440 nan 8.300 nan 0.000 0.470 65 S N 3.071 118.862 115.700 0.153 0.000 2.498 65 S HA 0.484 4.954 4.470 0.000 0.000 0.281 65 S C -0.148 174.550 174.600 0.162 0.000 1.265 65 S CA -0.270 58.002 58.200 0.121 0.000 1.071 65 S CB -0.209 63.018 63.200 0.044 0.000 0.894 65 S HN 0.662 nan 8.310 nan 0.000 0.491 66 S N 3.570 119.385 115.700 0.192 0.000 2.533 66 S HA 0.559 5.029 4.470 0.000 0.000 0.271 66 S C -0.381 174.368 174.600 0.249 0.000 1.143 66 S CA -0.962 57.379 58.200 0.235 0.000 0.891 66 S CB 1.405 64.795 63.200 0.318 0.000 1.105 66 S HN 0.553 nan 8.310 nan 0.000 0.468 67 S N 0.911 116.734 115.700 0.206 0.000 2.625 67 S HA 0.682 5.153 4.470 0.000 0.000 0.262 67 S C 1.044 175.850 174.600 0.343 0.000 1.223 67 S CA -0.235 58.097 58.200 0.220 0.000 0.993 67 S CB -0.143 63.127 63.200 0.115 0.000 1.051 67 S HN 1.168 nan 8.310 nan 0.000 0.562 68 G N 0.051 109.041 108.800 0.317 0.000 2.353 68 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 68 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 68 G C -0.722 174.259 174.900 0.135 0.000 1.295 68 G CA -0.074 45.178 45.100 0.253 0.000 0.884 68 G HN 0.487 nan 8.290 nan 0.000 0.537 69 I N 1.906 122.500 120.570 0.041 0.000 2.582 69 I HA 0.248 4.418 4.170 0.000 0.000 0.292 69 I C -0.620 175.404 176.117 -0.155 0.000 1.066 69 I CA -0.906 60.362 61.300 -0.052 0.000 1.053 69 I CB 2.258 40.205 38.000 -0.088 0.000 1.241 69 I HN 0.361 nan 8.210 nan 0.000 0.421 70 N N 3.442 122.072 118.700 -0.116 0.000 2.399 70 N HA 0.509 5.250 4.740 0.000 0.000 0.295 70 N C -1.193 174.242 175.510 -0.125 0.000 1.048 70 N CA -0.238 52.725 53.050 -0.145 0.000 0.886 70 N CB 2.338 40.785 38.487 -0.068 0.000 1.185 70 N HN 0.506 nan 8.380 nan 0.000 0.487 71 S N 0.459 116.070 115.700 -0.148 0.000 2.564 71 S HA 0.280 4.750 4.470 0.000 0.000 0.274 71 S C 0.208 174.823 174.600 0.026 0.000 1.124 71 S CA -0.759 57.440 58.200 -0.002 0.000 0.869 71 S CB 0.682 63.952 63.200 0.116 0.000 1.105 71 S HN 0.632 nan 8.310 nan 0.000 0.472 72 N N 1.515 120.185 118.700 -0.050 0.000 2.336 72 N HA 0.111 4.851 4.740 0.000 0.000 0.189 72 N C -0.782 174.451 175.510 -0.461 0.000 1.113 72 N CA 0.340 53.228 53.050 -0.270 0.000 0.858 72 N CB -0.228 38.004 38.487 -0.424 0.000 0.970 72 N HN 0.499 nan 8.380 nan 0.000 0.471 73 Y N -0.440 119.933 120.300 0.121 0.000 2.462 73 Y HA 0.477 5.027 4.550 0.000 0.000 0.346 73 Y C -0.470 175.489 175.900 0.099 0.000 0.976 73 Y CA -1.467 56.678 58.100 0.075 0.000 1.044 73 Y CB 1.806 40.290 38.460 0.040 0.000 1.230 73 Y HN -0.057 nan 8.280 nan 0.000 0.455 74 C N 4.313 123.649 119.300 0.061 0.000 2.653 74 C HA 0.544 5.004 4.460 0.000 0.000 0.291 74 C C -1.014 173.859 174.990 -0.196 0.000 1.064 74 C CA -0.383 58.444 59.018 -0.318 0.000 1.469 74 C CB -1.314 25.976 27.740 -0.749 0.000 1.861 74 C HN 0.793 nan 8.230 nan 0.000 0.434 75 N N 4.579 123.216 118.700 -0.104 0.000 2.653 75 N HA 0.510 5.250 4.740 0.000 0.000 0.261 75 N C -1.795 173.670 175.510 -0.074 0.000 1.216 75 N CA -0.138 52.857 53.050 -0.091 0.000 0.784 75 N CB 1.161 39.614 38.487 -0.058 0.000 1.327 75 N HN 0.660 nan 8.380 nan 0.000 0.539 76 L N 2.335 123.501 121.223 -0.094 0.000 2.436 76 L HA 0.696 5.036 4.340 0.000 0.000 0.268 76 L C -1.553 175.271 176.870 -0.076 0.000 0.974 76 L CA -0.439 54.358 54.840 -0.072 0.000 0.826 76 L CB 2.045 44.075 42.059 -0.048 0.000 1.291 76 L HN 0.342 nan 8.230 nan 0.000 0.406 77 D N 2.282 122.640 120.400 -0.070 0.000 2.787 77 D HA 0.593 5.233 4.640 0.000 0.000 0.246 77 D C 0.382 176.645 176.300 -0.061 0.000 1.150 77 D CA -0.018 53.946 54.000 -0.061 0.000 0.864 77 D CB 2.309 43.078 40.800 -0.052 0.000 1.481 77 D HN 0.662 nan 8.370 nan 0.000 0.509 78 G N 2.223 110.992 108.800 -0.051 0.000 3.126 78 G HA2 0.066 4.026 3.960 0.000 0.000 0.224 78 G HA3 0.066 4.026 3.960 0.000 0.000 0.224 78 G C 0.379 175.272 174.900 -0.011 0.000 1.142 78 G CA -0.394 44.684 45.100 -0.036 0.000 0.759 78 G HN 0.660 nan 8.290 nan 0.000 0.550 79 R N -1.057 119.434 120.500 -0.016 0.000 3.741 79 R HA -0.240 4.100 4.340 0.000 0.000 0.292 79 R C 1.647 177.949 176.300 0.003 0.000 1.176 79 R CA 0.587 56.684 56.100 -0.006 0.000 0.794 79 R CB -1.926 28.374 30.300 0.001 0.000 1.213 79 R HN 1.043 nan 8.270 nan 0.000 0.494 80 G N -1.183 107.616 108.800 -0.001 0.000 2.189 80 G HA2 -0.408 3.552 3.960 0.000 0.000 0.267 80 G HA3 -0.408 3.552 3.960 0.000 0.000 0.267 80 G C 0.580 175.490 174.900 0.018 0.000 0.975 80 G CA 1.002 46.104 45.100 0.004 0.000 0.644 80 G HN 0.870 nan 8.290 nan 0.000 0.537 81 S N -1.398 114.321 115.700 0.032 0.000 2.649 81 S HA 0.550 5.021 4.470 0.000 0.000 0.246 81 S C 1.195 175.852 174.600 0.095 0.000 1.057 81 S CA 0.901 59.132 58.200 0.053 0.000 1.051 81 S CB 0.744 63.975 63.200 0.052 0.000 1.018 81 S HN 1.545 nan 8.310 nan 0.000 0.569 82 G N 1.473 110.334 108.800 0.102 0.000 2.390 82 G HA2 0.540 4.500 3.960 0.000 0.000 0.270 82 G HA3 0.540 4.500 3.960 0.000 0.000 0.270 82 G C -0.873 174.120 174.900 0.154 0.000 1.211 82 G CA -0.329 44.878 45.100 0.178 0.000 0.842 82 G HN 0.323 nan 8.290 nan 0.000 0.519 83 V N 3.719 123.780 119.914 0.246 0.000 2.444 83 V HA 0.310 4.430 4.120 0.000 0.000 0.294 83 V C 0.062 176.326 176.094 0.284 0.000 1.022 83 V CA -0.623 61.792 62.300 0.192 0.000 0.850 83 V CB 1.592 33.497 31.823 0.136 0.000 0.992 83 V HN 0.613 nan 8.190 nan 0.000 0.426 84 L N 3.920 125.280 121.223 0.228 0.000 2.261 84 L HA 0.464 4.804 4.340 0.000 0.000 0.289 84 L C 0.448 177.560 176.870 0.403 0.000 1.059 84 L CA 0.204 55.229 54.840 0.309 0.000 0.816 84 L CB 1.423 43.587 42.059 0.175 0.000 1.191 84 L HN 0.662 nan 8.230 nan 0.000 0.431 85 S N 3.178 119.084 115.700 0.344 0.000 2.498 85 S HA 0.196 4.666 4.470 0.000 0.000 0.324 85 S C -0.296 174.350 174.600 0.078 0.000 1.071 85 S CA -0.581 57.742 58.200 0.204 0.000 1.113 85 S CB 0.212 63.483 63.200 0.119 0.000 0.976 85 S HN 0.618 nan 8.310 nan 0.000 0.462 86 H N 4.363 123.226 119.070 -0.345 0.000 3.046 86 H HA 0.102 4.659 4.556 0.000 0.000 0.303 86 H C 1.389 176.516 175.328 -0.334 0.000 1.002 86 H CA -0.030 55.536 56.048 -0.803 0.000 1.460 86 H CB 0.485 29.674 29.762 -0.955 0.000 1.493 86 H HN 0.702 nan 8.280 nan 0.000 0.559 87 R N 2.877 123.249 120.500 -0.214 0.000 2.200 87 R HA 0.016 4.356 4.340 0.000 0.000 0.208 87 R C -0.087 176.041 176.300 -0.287 0.000 1.033 87 R CA 0.212 56.209 56.100 -0.171 0.000 1.000 87 R CB 0.362 30.631 30.300 -0.052 0.000 0.906 87 R HN 0.407 nan 8.270 nan 0.000 0.462 88 S N -0.264 115.104 115.700 -0.554 0.000 2.610 88 S HA 0.057 4.528 4.470 0.000 0.000 0.273 88 S C 0.677 174.950 174.600 -0.546 0.000 1.274 88 S CA -0.372 57.527 58.200 -0.502 0.000 1.023 88 S CB 1.821 64.746 63.200 -0.458 0.000 0.962 88 S HN 0.357 nan 8.310 nan 0.000 0.523 89 S N -0.069 115.458 115.700 -0.288 0.000 2.540 89 S HA 0.246 4.716 4.470 0.000 0.000 0.218 89 S C 0.458 174.978 174.600 -0.134 0.000 0.977 89 S CA -0.246 57.834 58.200 -0.199 0.000 0.918 89 S CB 0.059 63.185 63.200 -0.125 0.000 0.806 89 S HN 0.661 nan 8.310 nan 0.000 0.496 90 T N -0.175 114.302 114.554 -0.128 0.000 2.843 90 T HA 0.613 4.963 4.350 0.000 0.000 0.302 90 T C -0.129 174.600 174.700 0.048 0.000 1.232 90 T CA 0.567 62.651 62.100 -0.028 0.000 1.009 90 T CB 1.062 69.918 68.868 -0.019 0.000 1.254 90 T HN 1.387 nan 8.240 nan 0.000 0.504 91 G N 2.539 111.394 108.800 0.093 0.000 2.756 91 G HA2 -0.119 3.841 3.960 0.000 0.000 0.678 91 G HA3 -0.119 3.841 3.960 0.000 0.000 0.678 91 G C -0.827 174.194 174.900 0.202 0.000 1.349 91 G CA -0.646 44.531 45.100 0.128 0.000 0.847 91 G HN 0.932 nan 8.290 nan 0.000 0.548 92 N N -0.443 118.346 118.700 0.150 0.000 2.453 92 N HA 0.326 5.066 4.740 0.000 0.000 0.253 92 N C 0.638 176.206 175.510 0.097 0.000 1.252 92 N CA -0.124 53.002 53.050 0.127 0.000 0.917 92 N CB 0.670 39.213 38.487 0.094 0.000 1.117 92 N HN 0.549 nan 8.380 nan 0.000 0.442 93 Y N 1.143 121.306 120.300 -0.228 0.000 2.414 93 Y HA 0.358 4.908 4.550 0.000 0.000 0.248 93 Y C 0.254 176.005 175.900 -0.249 0.000 1.054 93 Y CA 0.471 58.262 58.100 -0.515 0.000 1.156 93 Y CB -0.289 37.774 38.460 -0.662 0.000 1.051 93 Y HN 0.331 nan 8.280 nan 0.000 0.485 94 L N 1.822 122.895 121.223 -0.251 0.000 2.272 94 L HA 0.471 4.811 4.340 0.000 0.000 0.289 94 L C -1.151 175.494 176.870 -0.374 0.000 1.032 94 L CA -0.718 53.855 54.840 -0.446 0.000 0.810 94 L CB 1.597 43.339 42.059 -0.528 0.000 1.205 94 L HN -0.131 nan 8.230 nan 0.000 0.422 95 V N 3.853 123.478 119.914 -0.481 0.000 2.407 95 V HA 0.400 4.520 4.120 0.000 0.000 0.291 95 V C -0.612 175.183 176.094 -0.499 0.000 1.018 95 V CA -0.415 61.691 62.300 -0.323 0.000 0.842 95 V CB 1.519 33.269 31.823 -0.122 0.000 0.996 95 V HN 0.363 nan 8.190 nan 0.000 0.426 96 F N 3.467 123.384 119.950 -0.056 0.000 2.388 96 F HA 0.486 5.013 4.527 0.000 0.000 0.358 96 F C 0.749 176.485 175.800 -0.107 0.000 1.122 96 F CA -0.671 57.284 58.000 -0.075 0.000 1.056 96 F CB 1.208 40.166 39.000 -0.070 0.000 1.155 96 F HN 0.394 nan 8.300 nan 0.000 0.461 97 N N 3.904 122.623 118.700 0.032 0.000 2.462 97 N HA 0.106 4.846 4.740 0.000 0.000 0.242 97 N C -0.471 175.003 175.510 -0.060 0.000 1.010 97 N CA -0.296 52.732 53.050 -0.037 0.000 0.939 97 N CB 0.627 39.086 38.487 -0.047 0.000 1.127 97 N HN 0.651 nan 8.380 nan 0.000 0.509 98 N N 0.548 119.202 118.700 -0.076 0.000 2.705 98 N HA -0.142 4.598 4.740 0.000 0.000 0.255 98 N C -2.582 172.877 175.510 -0.084 0.000 1.008 98 N CA 0.131 53.132 53.050 -0.081 0.000 0.742 98 N CB -0.512 37.930 38.487 -0.075 0.000 0.906 98 N HN 0.477 nan 8.380 nan 0.000 0.541 99 P HA 0.003 nan 4.420 nan 0.000 0.268 99 P C -0.415 176.848 177.300 -0.061 0.000 1.204 99 P CA 0.318 63.374 63.100 -0.075 0.000 0.768 99 P CB 0.759 32.421 31.700 -0.064 0.000 0.842 100 R N 3.426 123.898 120.500 -0.046 0.000 2.233 100 R HA 0.376 4.716 4.340 0.000 0.000 0.334 100 R C -0.268 176.029 176.300 -0.005 0.000 1.037 100 R CA 0.184 56.270 56.100 -0.023 0.000 0.920 100 R CB -0.484 29.808 30.300 -0.013 0.000 1.137 100 R HN 0.842 nan 8.270 nan 0.000 0.492 101 T N -0.439 114.102 114.554 -0.021 0.000 0.541 101 T HA -0.038 4.312 4.350 0.000 0.000 0.774 101 T C -0.105 174.573 174.700 -0.037 0.000 0.992 101 T CA -0.127 61.958 62.100 -0.025 0.000 4.077 101 T CB -1.189 67.672 68.868 -0.011 0.000 2.303 101 T HN 1.130 nan 8.240 nan 0.000 0.398 102 G N 1.010 109.775 108.800 -0.060 0.000 2.387 102 G HA2 0.624 4.584 3.960 0.000 0.000 0.294 102 G HA3 0.624 4.584 3.960 0.000 0.000 0.294 102 G C -1.300 173.533 174.900 -0.111 0.000 1.509 102 G CA -0.286 44.754 45.100 -0.101 0.000 0.806 102 G HN 1.265 nan 8.290 nan 0.000 0.546 103 R N 0.063 120.481 120.500 -0.138 0.000 2.522 103 R HA 0.646 4.986 4.340 0.000 0.000 0.283 103 R C -2.206 173.998 176.300 -0.159 0.000 1.074 103 R CA -0.849 55.178 56.100 -0.122 0.000 0.925 103 R CB 1.824 32.074 30.300 -0.082 0.000 1.205 103 R HN 0.810 nan 8.270 nan 0.000 0.436 104 L N 3.758 124.891 121.223 -0.149 0.000 2.372 104 L HA 0.626 4.966 4.340 0.000 0.000 0.274 104 L C -1.564 175.253 176.870 -0.089 0.000 0.988 104 L CA 0.074 54.828 54.840 -0.143 0.000 0.833 104 L CB 1.908 43.864 42.059 -0.172 0.000 1.236 104 L HN 0.820 nan 8.230 nan 0.000 0.410 105 S N 2.375 118.028 115.700 -0.079 0.000 2.556 105 S HA 0.611 5.081 4.470 0.000 0.000 0.271 105 S C -0.682 173.882 174.600 -0.060 0.000 1.135 105 S CA -0.766 57.397 58.200 -0.062 0.000 0.858 105 S CB 1.594 64.763 63.200 -0.051 0.000 1.114 105 S HN 0.638 nan 8.310 nan 0.000 0.468 106 N N -0.076 118.592 118.700 -0.053 0.000 2.714 106 N HA -0.160 4.580 4.740 0.000 0.000 0.253 106 N C -0.823 174.659 175.510 -0.048 0.000 1.024 106 N CA 1.227 54.251 53.050 -0.043 0.000 0.726 106 N CB -1.430 37.038 38.487 -0.031 0.000 0.908 106 N HN 0.869 nan 8.380 nan 0.000 0.542 107 I N -1.165 119.362 120.570 -0.073 0.000 3.006 107 I HA 0.321 4.491 4.170 0.000 0.000 0.306 107 I C -0.634 175.418 176.117 -0.108 0.000 1.250 107 I CA -0.448 60.810 61.300 -0.070 0.000 0.996 107 I CB 2.265 40.222 38.000 -0.072 0.000 1.261 107 I HN -0.045 nan 8.210 nan 0.000 0.442 108 T N 4.295 118.811 114.554 -0.064 0.000 2.823 108 T HA 0.577 4.927 4.350 0.000 0.000 0.279 108 T C -1.001 173.677 174.700 -0.036 0.000 0.998 108 T CA -0.404 61.651 62.100 -0.076 0.000 0.994 108 T CB 1.688 70.554 68.868 -0.004 0.000 0.960 108 T HN 0.233 nan 8.240 nan 0.000 0.448 109 V N 3.197 123.069 119.914 -0.070 0.000 2.409 109 V HA 0.475 4.595 4.120 0.000 0.000 0.291 109 V C -0.057 176.182 176.094 0.242 0.000 1.020 109 V CA -0.781 61.589 62.300 0.117 0.000 0.848 109 V CB 1.527 33.424 31.823 0.125 0.000 0.990 109 V HN 0.880 nan 8.190 nan 0.000 0.430 110 E N 3.114 123.482 120.200 0.279 0.000 2.187 110 E HA 0.595 4.945 4.350 0.000 0.000 0.268 110 E C -0.675 176.054 176.600 0.214 0.000 0.896 110 E CA -0.367 56.162 56.400 0.216 0.000 0.766 110 E CB 1.804 31.591 29.700 0.145 0.000 1.142 110 E HN 0.640 nan 8.360 nan 0.000 0.408 111 S N 2.892 118.695 115.700 0.172 0.000 2.672 111 S HA 0.414 4.884 4.470 0.000 0.000 0.276 111 S C -0.179 174.447 174.600 0.044 0.000 1.207 111 S CA -0.757 57.522 58.200 0.131 0.000 1.002 111 S CB 0.666 63.945 63.200 0.132 0.000 0.998 111 S HN 0.552 nan 8.310 nan 0.000 0.542 112 N N 1.550 120.245 118.700 -0.007 0.000 2.664 112 N HA 0.136 4.876 4.740 0.000 0.000 0.287 112 N C -1.269 174.189 175.510 -0.087 0.000 1.869 112 N CA -0.183 52.831 53.050 -0.060 0.000 0.832 112 N CB 0.774 39.208 38.487 -0.088 0.000 1.293 112 N HN 0.420 nan 8.380 nan 0.000 0.498 113 K N 0.313 120.680 120.400 -0.054 0.000 2.355 113 K HA 0.255 4.575 4.320 0.000 0.000 0.270 113 K C 1.222 177.783 176.600 -0.064 0.000 1.003 113 K CA -0.063 56.190 56.287 -0.055 0.000 0.957 113 K CB 1.069 33.551 32.500 -0.030 0.000 0.939 113 K HN 0.213 nan 8.250 nan 0.000 0.482 114 A N 2.009 124.792 122.820 -0.062 0.000 1.898 114 A HA -0.087 4.233 4.320 0.000 0.000 0.216 114 A C 1.082 178.637 177.584 -0.049 0.000 1.181 114 A CA 1.936 53.939 52.037 -0.056 0.000 0.620 114 A CB -0.317 18.653 19.000 -0.051 0.000 0.819 114 A HN 0.826 nan 8.150 nan 0.000 0.442 115 T N -5.452 109.075 114.554 -0.045 0.000 2.841 115 T HA 0.443 4.793 4.350 0.000 0.000 0.296 115 T C -0.464 174.205 174.700 -0.050 0.000 1.166 115 T CA -0.265 61.808 62.100 -0.044 0.000 1.007 115 T CB 1.326 70.174 68.868 -0.033 0.000 1.253 115 T HN -0.022 nan 8.240 nan 0.000 0.511 116 D N 0.869 121.239 120.400 -0.051 0.000 2.378 116 D HA 0.058 4.698 4.640 0.000 0.000 0.227 116 D C 1.541 177.821 176.300 -0.033 0.000 1.012 116 D CA 1.347 55.312 54.000 -0.059 0.000 0.905 116 D CB 0.087 40.855 40.800 -0.054 0.000 0.895 116 D HN 0.814 nan 8.370 nan 0.000 0.532 117 T N -3.640 110.898 114.554 -0.025 0.000 3.145 117 T HA 0.104 4.454 4.350 0.000 0.000 0.281 117 T C 0.685 175.380 174.700 -0.008 0.000 1.003 117 T CA -0.420 61.671 62.100 -0.014 0.000 0.901 117 T CB 0.186 69.044 68.868 -0.017 0.000 1.112 117 T HN -0.279 nan 8.240 nan 0.000 0.535 118 T N 3.498 118.046 114.554 -0.011 0.000 2.853 118 T HA 0.246 4.597 4.350 0.000 0.000 0.298 118 T C -0.039 174.671 174.700 0.015 0.000 0.978 118 T CA 0.005 62.103 62.100 -0.002 0.000 1.152 118 T CB 0.971 69.833 68.868 -0.010 0.000 0.914 118 T HN 0.445 nan 8.240 nan 0.000 0.539 119 Q N 1.907 121.720 119.800 0.022 0.000 2.288 119 Q HA 0.563 4.903 4.340 0.000 0.000 0.254 119 Q C -0.107 175.928 176.000 0.060 0.000 0.932 119 Q CA -0.039 55.786 55.803 0.036 0.000 0.902 119 Q CB 0.776 29.531 28.738 0.029 0.000 1.203 119 Q HN 0.920 nan 8.270 nan 0.000 0.415 120 G N 2.951 111.798 108.800 0.079 0.000 2.405 120 G HA2 0.262 4.222 3.960 0.000 0.000 0.303 120 G HA3 0.262 4.222 3.960 0.000 0.000 0.303 120 G C -1.829 173.149 174.900 0.130 0.000 1.644 120 G CA -0.931 44.234 45.100 0.110 0.000 0.899 120 G HN 0.497 nan 8.290 nan 0.000 0.667 121 Q N 1.078 120.964 119.800 0.143 0.000 2.235 121 Q HA 0.345 4.685 4.340 0.000 0.000 0.250 121 Q C 1.124 177.219 176.000 0.159 0.000 0.909 121 Q CA -0.482 55.420 55.803 0.165 0.000 0.910 121 Q CB 2.155 30.999 28.738 0.175 0.000 1.223 121 Q HN 0.792 nan 8.270 nan 0.000 0.432 122 Q N 0.195 120.093 119.800 0.164 0.000 2.033 122 Q HA 0.072 4.412 4.340 0.000 0.000 0.196 122 Q C -0.014 176.105 176.000 0.198 0.000 0.970 122 Q CA 0.935 56.876 55.803 0.230 0.000 0.828 122 Q CB 0.534 29.454 28.738 0.303 0.000 0.895 122 Q HN 0.316 nan 8.270 nan 0.000 0.440 123 V N 0.788 120.811 119.914 0.181 0.000 2.577 123 V HA 0.287 4.407 4.120 0.000 0.000 0.303 123 V C -0.911 175.279 176.094 0.160 0.000 1.042 123 V CA -0.556 61.860 62.300 0.193 0.000 0.872 123 V CB 2.061 34.087 31.823 0.339 0.000 0.998 123 V HN 0.018 nan 8.190 nan 0.000 0.423 124 S N 5.602 121.390 115.700 0.147 0.000 2.478 124 S HA 0.661 5.132 4.470 0.000 0.000 0.312 124 S C -0.492 174.167 174.600 0.098 0.000 1.094 124 S CA -0.547 57.733 58.200 0.133 0.000 1.081 124 S CB 1.298 64.601 63.200 0.172 0.000 1.007 124 S HN 0.552 nan 8.310 nan 0.000 0.475 125 L N 2.826 124.038 121.223 -0.017 0.000 2.314 125 L HA 0.464 4.804 4.340 0.000 0.000 0.275 125 L C 0.460 177.069 176.870 -0.435 0.000 1.068 125 L CA -0.636 54.143 54.840 -0.102 0.000 0.894 125 L CB 0.481 42.492 42.059 -0.080 0.000 1.275 125 L HN 0.743 nan 8.230 nan 0.000 0.432 126 A N 3.477 126.025 122.820 -0.454 0.000 2.915 126 A HA 0.577 4.898 4.320 0.000 0.000 0.292 126 A C 0.993 178.330 177.584 -0.411 0.000 1.632 126 A CA 0.392 51.975 52.037 -0.757 0.000 1.337 126 A CB -0.718 18.108 19.000 -0.290 0.000 1.111 126 A HN 0.912 nan 8.150 nan 0.000 0.569 127 G N 0.068 108.614 108.800 -0.424 0.000 2.733 127 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 127 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 127 G C 0.195 175.002 174.900 -0.155 0.000 1.373 127 G CA -0.374 44.605 45.100 -0.202 0.000 0.838 127 G HN 2.626 nan 8.290 nan 0.000 0.588 128 G N -1.081 107.656 108.800 -0.104 0.000 2.386 128 G HA2 0.765 4.725 3.960 0.000 0.000 0.302 128 G HA3 0.765 4.725 3.960 0.000 0.000 0.302 128 G C -0.528 174.336 174.900 -0.060 0.000 1.629 128 G CA 0.616 45.667 45.100 -0.082 0.000 0.917 128 G HN 2.488 nan 8.290 nan 0.000 0.676 129 S N 0.399 116.069 115.700 -0.050 0.000 2.526 129 S HA 0.650 5.120 4.470 0.000 0.000 0.293 129 S C -0.202 174.376 174.600 -0.037 0.000 1.092 129 S CA -0.168 58.009 58.200 -0.037 0.000 0.980 129 S CB 2.170 65.353 63.200 -0.028 0.000 1.048 129 S HN 1.060 nan 8.310 nan 0.000 0.483 130 D N 0.028 120.409 120.400 -0.032 0.000 2.772 130 D HA -0.112 4.528 4.640 0.000 0.000 0.233 130 D C -0.467 175.808 176.300 -0.041 0.000 1.143 130 D CA 0.749 54.730 54.000 -0.030 0.000 0.700 130 D CB -1.739 39.046 40.800 -0.024 0.000 1.076 130 D HN 0.495 nan 8.370 nan 0.000 0.430 131 V N 0.280 120.163 119.914 -0.052 0.000 2.465 131 V HA 0.425 4.545 4.120 0.000 0.000 0.279 131 V C 0.958 177.016 176.094 -0.060 0.000 1.045 131 V CA -0.091 62.166 62.300 -0.072 0.000 0.938 131 V CB 2.074 33.839 31.823 -0.097 0.000 0.986 131 V HN 0.072 nan 8.190 nan 0.000 0.467 132 T N 4.436 118.952 114.554 -0.064 0.000 2.779 132 T HA 0.544 4.894 4.350 0.000 0.000 0.280 132 T C -0.446 174.221 174.700 -0.055 0.000 0.987 132 T CA -0.317 61.754 62.100 -0.047 0.000 0.966 132 T CB 1.451 70.296 68.868 -0.039 0.000 0.933 132 T HN 0.360 nan 8.240 nan 0.000 0.442 133 V N 4.162 124.058 119.914 -0.030 0.000 2.378 133 V HA 0.684 4.804 4.120 0.000 0.000 0.288 133 V C -0.159 175.937 176.094 0.003 0.000 1.016 133 V CA -0.757 61.535 62.300 -0.015 0.000 0.840 133 V CB 1.310 33.151 31.823 0.030 0.000 0.994 133 V HN 1.043 nan 8.190 nan 0.000 0.431 134 S N 2.339 118.031 115.700 -0.013 0.000 2.575 134 S HA 0.584 5.054 4.470 0.000 0.000 0.278 134 S C -0.686 173.904 174.600 -0.017 0.000 1.139 134 S CA -0.730 57.466 58.200 -0.007 0.000 0.954 134 S CB 1.790 64.982 63.200 -0.013 0.000 1.054 134 S HN 0.752 nan 8.310 nan 0.000 0.483 135 D N 0.435 120.832 120.400 -0.006 0.000 2.705 135 D HA -0.105 4.535 4.640 0.000 0.000 0.240 135 D C -0.729 175.541 176.300 -0.050 0.000 1.137 135 D CA 0.679 54.669 54.000 -0.016 0.000 0.677 135 D CB -1.294 39.497 40.800 -0.015 0.000 1.049 135 D HN 0.497 nan 8.370 nan 0.000 0.427 136 V N 1.255 121.126 119.914 -0.071 0.000 2.513 136 V HA 0.360 4.480 4.120 0.000 0.000 0.299 136 V C 0.460 176.406 176.094 -0.247 0.000 1.035 136 V CA -0.850 61.324 62.300 -0.210 0.000 0.889 136 V CB 2.141 33.774 31.823 -0.317 0.000 0.988 136 V HN 0.102 nan 8.190 nan 0.000 0.440 137 N N 3.643 122.171 118.700 -0.288 0.000 2.417 137 N HA 0.516 5.256 4.740 0.000 0.000 0.274 137 N C -1.172 174.178 175.510 -0.267 0.000 0.987 137 N CA -0.208 52.747 53.050 -0.159 0.000 0.912 137 N CB 1.739 40.200 38.487 -0.042 0.000 1.177 137 N HN 0.458 nan 8.380 nan 0.000 0.490 138 F N 0.918 120.948 119.950 0.132 0.000 2.415 138 F HA 0.331 4.858 4.527 0.000 0.000 0.348 138 F C 1.001 176.891 175.800 0.150 0.000 1.119 138 F CA -0.595 57.501 58.000 0.159 0.000 1.069 138 F CB 1.207 40.331 39.000 0.207 0.000 1.124 138 F HN 0.290 nan 8.300 nan 0.000 0.472 139 S N 1.552 117.416 115.700 0.274 0.000 2.568 139 S HA 0.455 4.925 4.470 0.000 0.000 0.293 139 S C -0.200 174.481 174.600 0.135 0.000 1.089 139 S CA -0.941 57.361 58.200 0.170 0.000 0.945 139 S CB 1.595 64.862 63.200 0.111 0.000 1.077 139 S HN 0.686 nan 8.310 nan 0.000 0.485 140 N N -0.164 118.573 118.700 0.062 0.000 2.740 140 N HA -0.143 4.597 4.740 0.000 0.000 0.248 140 N C -0.615 174.880 175.510 -0.025 0.000 1.062 140 N CA 0.678 53.729 53.050 0.001 0.000 0.704 140 N CB -1.562 36.933 38.487 0.013 0.000 0.968 140 N HN 0.657 nan 8.380 nan 0.000 0.547 141 V N 0.270 120.162 119.914 -0.036 0.000 2.555 141 V HA 0.323 4.443 4.120 0.000 0.000 0.286 141 V C 0.880 176.746 176.094 -0.380 0.000 1.044 141 V CA 0.348 62.620 62.300 -0.046 0.000 1.026 141 V CB 1.312 33.202 31.823 0.111 0.000 0.981 141 V HN 0.196 nan 8.190 nan 0.000 0.480 142 K N 2.253 122.483 120.400 -0.283 0.000 2.499 142 K HA 0.736 5.056 4.320 0.000 0.000 0.277 142 K C 0.381 176.911 176.600 -0.116 0.000 1.025 142 K CA -0.266 55.754 56.287 -0.445 0.000 0.900 142 K CB 2.163 34.497 32.500 -0.275 0.000 1.494 142 K HN 0.965 nan 8.250 nan 0.000 0.442 143 G N 0.514 109.274 108.800 -0.067 0.000 2.569 143 G HA2 -0.285 3.675 3.960 0.000 0.000 0.259 143 G HA3 -0.285 3.675 3.960 0.000 0.000 0.259 143 G C -0.359 174.603 174.900 0.104 0.000 1.263 143 G CA 0.033 45.154 45.100 0.035 0.000 0.928 143 G HN 0.810 nan 8.290 nan 0.000 0.572 144 T N -1.576 113.003 114.554 0.041 0.000 2.902 144 T HA 0.865 5.215 4.350 0.000 0.000 0.283 144 T C 0.845 175.537 174.700 -0.013 0.000 1.009 144 T CA 0.835 62.934 62.100 -0.002 0.000 1.051 144 T CB 1.580 70.446 68.868 -0.005 0.000 0.999 144 T HN 2.845 nan 8.240 nan 0.000 0.474 145 G N 0.987 109.711 108.800 -0.126 0.000 2.362 145 G HA2 0.248 4.208 3.960 0.000 0.000 0.517 145 G HA3 0.248 4.208 3.960 0.000 0.000 0.517 145 G C -1.485 173.204 174.900 -0.350 0.000 1.256 145 G CA -1.018 44.029 45.100 -0.088 0.000 1.027 145 G HN 0.782 nan 8.290 nan 0.000 0.491 146 F N -0.541 119.448 119.950 0.065 0.000 2.603 146 F HA 0.671 5.198 4.527 0.000 0.000 0.317 146 F C 1.410 177.196 175.800 -0.023 0.000 1.066 146 F CA -0.060 57.958 58.000 0.030 0.000 0.941 146 F CB 2.262 41.239 39.000 -0.038 0.000 1.291 146 F HN 0.423 nan 8.300 nan 0.000 0.472 147 S N 0.785 116.512 115.700 0.045 0.000 2.357 147 S HA -0.004 4.466 4.470 0.000 0.000 0.221 147 S C -0.174 174.078 174.600 -0.580 0.000 1.031 147 S CA 0.804 58.770 58.200 -0.391 0.000 0.982 147 S CB -0.012 62.746 63.200 -0.736 0.000 0.853 147 S HN 0.363 nan 8.310 nan 0.000 0.458 148 L N 0.793 121.799 121.223 -0.361 0.000 2.439 148 L HA 0.653 4.993 4.340 0.000 0.000 0.270 148 L C -1.226 175.612 176.870 -0.053 0.000 0.972 148 L CA -0.344 54.401 54.840 -0.160 0.000 0.836 148 L CB 1.591 43.578 42.059 -0.120 0.000 1.255 148 L HN 0.173 nan 8.230 nan 0.000 0.404 149 I N 4.295 124.866 120.570 0.002 0.000 2.498 149 I HA 0.860 5.031 4.170 0.000 0.000 0.290 149 I C -1.020 175.106 176.117 0.015 0.000 1.032 149 I CA -0.458 60.818 61.300 -0.039 0.000 1.073 149 I CB 1.864 39.857 38.000 -0.011 0.000 1.251 149 I HN 0.833 nan 8.210 nan 0.000 0.426 150 A N 7.003 129.806 122.820 -0.028 0.000 2.331 150 A HA 0.810 5.130 4.320 0.000 0.000 0.320 150 A C -1.577 176.011 177.584 0.006 0.000 1.138 150 A CA -0.343 51.654 52.037 -0.067 0.000 0.790 150 A CB 0.949 19.905 19.000 -0.073 0.000 1.206 150 A HN 0.768 nan 8.150 nan 0.000 0.470 151 Y N -0.181 120.078 120.300 -0.068 0.000 2.625 151 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 151 Y C -3.316 172.556 175.900 -0.045 0.000 1.123 151 Y CA -3.200 54.857 58.100 -0.072 0.000 1.046 151 Y CB 0.669 39.079 38.460 -0.084 0.000 1.299 151 Y HN 0.389 nan 8.280 nan 0.000 0.464 152 P HA 0.214 nan 4.420 nan 0.000 0.271 152 P C -0.710 176.658 177.300 0.113 0.000 1.216 152 P CA 0.088 63.230 63.100 0.069 0.000 0.776 152 P CB 0.570 32.308 31.700 0.063 0.000 0.881 153 N N 1.633 120.349 118.700 0.027 0.000 2.605 153 N HA 0.022 4.762 4.740 0.000 0.000 0.265 153 N C -0.465 175.049 175.510 0.007 0.000 1.625 153 N CA -0.069 53.004 53.050 0.038 0.000 0.862 153 N CB 0.071 38.550 38.487 -0.012 0.000 1.415 153 N HN 0.285 nan 8.380 nan 0.000 0.513 154 D N -1.409 118.997 120.400 0.010 0.000 2.433 154 D HA 0.224 4.864 4.640 0.000 0.000 0.211 154 D C 0.248 176.557 176.300 0.015 0.000 1.114 154 D CA -0.238 53.776 54.000 0.023 0.000 0.837 154 D CB 0.502 41.312 40.800 0.017 0.000 0.984 154 D HN 0.235 nan 8.370 nan 0.000 0.505 155 A N 1.560 124.381 122.820 0.002 0.000 2.304 155 A HA 0.561 4.881 4.320 0.000 0.000 0.301 155 A C -2.537 175.045 177.584 -0.003 0.000 1.132 155 A CA -1.359 50.677 52.037 -0.001 0.000 0.819 155 A CB 0.366 19.362 19.000 -0.007 0.000 1.094 155 A HN -0.100 nan 8.150 nan 0.000 0.492 156 P HA 0.185 nan 4.420 nan 0.000 0.265 156 P C -2.441 174.852 177.300 -0.012 0.000 1.193 156 P CA -0.429 62.672 63.100 0.001 0.000 0.765 156 P CB -0.225 31.482 31.700 0.013 0.000 0.823 157 P HA 0.070 nan 4.420 nan 0.000 0.266 157 P C -0.697 176.593 177.300 -0.016 0.000 1.195 157 P CA 0.753 63.831 63.100 -0.036 0.000 0.768 157 P CB 0.365 32.035 31.700 -0.051 0.000 0.838 158 D N 1.290 121.680 120.400 -0.017 0.000 2.970 158 D HA 0.408 5.048 4.640 0.000 0.000 0.230 158 D C 0.583 176.877 176.300 -0.009 0.000 1.276 158 D CA 0.037 54.035 54.000 -0.003 0.000 0.910 158 D CB 0.973 41.772 40.800 -0.001 0.000 1.590 158 D HN 0.525 nan 8.370 nan 0.000 0.551 159 G N 2.827 111.627 108.800 -0.001 0.000 2.147 159 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 159 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 159 G C 0.272 175.164 174.900 -0.012 0.000 1.005 159 G CA 0.399 45.495 45.100 -0.005 0.000 0.713 159 G HN 0.474 nan 8.290 nan 0.000 0.515 160 L N -0.498 120.717 121.223 -0.013 0.000 2.439 160 L HA 0.548 4.888 4.340 0.000 0.000 0.269 160 L C 1.067 177.931 176.870 -0.011 0.000 1.179 160 L CA 0.229 55.058 54.840 -0.019 0.000 0.828 160 L CB 0.783 42.829 42.059 -0.022 0.000 1.106 160 L HN 0.164 nan 8.230 nan 0.000 0.467 161 M N 4.540 124.132 119.600 -0.013 0.000 2.093 161 M HA 0.461 4.941 4.480 0.000 0.000 0.297 161 M C -1.039 175.260 176.300 -0.001 0.000 0.938 161 M CA -0.101 55.196 55.300 -0.005 0.000 0.920 161 M CB 1.922 34.518 32.600 -0.007 0.000 1.517 161 M HN 0.413 nan 8.290 nan 0.000 0.427 162 I N 5.363 125.939 120.570 0.009 0.000 2.354 162 I HA 0.408 4.578 4.170 0.000 0.000 0.286 162 I C -0.515 175.620 176.117 0.030 0.000 1.007 162 I CA -0.463 60.851 61.300 0.024 0.000 1.167 162 I CB 0.940 38.956 38.000 0.028 0.000 1.320 162 I HN 0.597 nan 8.210 nan 0.000 0.458 163 K N 4.030 124.450 120.400 0.033 0.000 2.523 163 K HA 0.703 5.023 4.320 0.000 0.000 0.257 163 K C -0.057 176.565 176.600 0.036 0.000 0.932 163 K CA -0.897 55.408 56.287 0.031 0.000 0.812 163 K CB 2.118 34.629 32.500 0.019 0.000 1.326 163 K HN 0.636 nan 8.250 nan 0.000 0.433 164 G N 2.844 111.668 108.800 0.040 0.000 2.353 164 G HA2 -0.133 3.827 3.960 0.000 0.000 0.294 164 G HA3 -0.133 3.827 3.960 0.000 0.000 0.294 164 G C -0.442 174.493 174.900 0.058 0.000 1.077 164 G CA -0.193 44.931 45.100 0.040 0.000 1.098 164 G HN 0.446 nan 8.290 nan 0.000 0.511 165 I N 0.328 120.951 120.570 0.089 0.000 2.404 165 I HA 0.509 4.679 4.170 0.000 0.000 0.293 165 I C 0.721 176.933 176.117 0.159 0.000 0.992 165 I CA -0.757 60.633 61.300 0.150 0.000 1.149 165 I CB 1.635 39.759 38.000 0.206 0.000 1.315 165 I HN 0.242 nan 8.210 nan 0.000 0.446 166 R N 3.362 123.972 120.500 0.183 0.000 2.589 166 R HA 0.783 5.123 4.340 0.000 0.000 0.293 166 R C -0.092 176.408 176.300 0.333 0.000 0.963 166 R CA -0.759 55.461 56.100 0.200 0.000 0.905 166 R CB 2.514 32.895 30.300 0.135 0.000 1.144 166 R HN 0.861 nan 8.270 nan 0.000 0.459 167 G N 0.049 109.063 108.800 0.356 0.000 2.682 167 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 167 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 167 G C -1.207 173.976 174.900 0.472 0.000 1.391 167 G CA -0.325 45.081 45.100 0.510 0.000 0.990 167 G HN 0.389 nan 8.290 nan 0.000 0.501 168 S N 0.468 116.361 115.700 0.323 0.000 2.756 168 S HA 0.436 4.906 4.470 0.000 0.000 0.303 168 S C -1.355 173.232 174.600 -0.022 0.000 1.135 168 S CA -0.446 57.841 58.200 0.145 0.000 1.066 168 S CB 0.853 64.117 63.200 0.106 0.000 1.008 168 S HN 0.548 nan 8.310 nan 0.000 0.482 169 Y N 3.153 123.212 120.300 -0.402 0.000 2.352 169 Y HA 0.626 5.176 4.550 0.000 0.000 0.326 169 Y C 0.261 176.028 175.900 -0.222 0.000 1.166 169 Y CA -0.153 57.642 58.100 -0.508 0.000 1.182 169 Y CB 1.029 38.877 38.460 -1.020 0.000 1.216 169 Y HN 0.606 nan 8.280 nan 0.000 0.474 170 S N 2.499 117.812 115.700 -0.646 0.000 2.570 170 S HA 0.664 5.134 4.470 0.000 0.000 0.286 170 S C 0.056 174.393 174.600 -0.437 0.000 1.099 170 S CA -0.300 57.693 58.200 -0.345 0.000 0.913 170 S CB 1.450 64.523 63.200 -0.212 0.000 1.085 170 S HN 1.750 nan 8.310 nan 0.000 0.480 171 G N 0.644 109.376 108.800 -0.115 0.000 2.165 171 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 171 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 171 G C -0.260 174.742 174.900 0.169 0.000 1.035 171 G CA -0.017 45.064 45.100 -0.032 0.000 0.744 171 G HN 1.374 nan 8.290 nan 0.000 0.501 172 Y N 0.710 121.105 120.300 0.158 0.000 2.811 172 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 172 Y C 0.438 176.375 175.900 0.061 0.000 1.247 172 Y CA 0.904 59.103 58.100 0.165 0.000 1.526 172 Y CB 0.455 38.961 38.460 0.077 0.000 1.284 172 Y HN 1.057 nan 8.280 nan 0.000 0.586 173 A N 4.344 126.829 122.820 -0.558 0.000 2.520 173 A HA 0.487 4.807 4.320 0.000 0.000 0.298 173 A C -0.494 176.655 177.584 -0.725 0.000 1.051 173 A CA -0.738 51.041 52.037 -0.429 0.000 0.690 173 A CB 0.733 19.628 19.000 -0.175 0.000 1.281 173 A HN 0.686 nan 8.150 nan 0.000 0.402 174 T N 3.005 117.327 114.554 -0.387 0.000 2.905 174 T HA 0.194 4.544 4.350 0.000 0.000 0.299 174 T C 0.744 175.265 174.700 -0.299 0.000 1.024 174 T CA 1.164 63.090 62.100 -0.290 0.000 1.151 174 T CB -0.145 68.680 68.868 -0.071 0.000 0.987 174 T HN 0.832 nan 8.240 nan 0.000 0.535 175 N N -0.310 118.188 118.700 -0.338 0.000 2.936 175 N HA -0.162 4.579 4.740 0.000 0.000 0.236 175 N C 0.099 175.411 175.510 -0.329 0.000 0.930 175 N CA 1.113 53.976 53.050 -0.312 0.000 0.966 175 N CB -0.932 37.429 38.487 -0.210 0.000 1.090 175 N HN 0.736 nan 8.380 nan 0.000 0.592 176 K N 1.323 121.506 120.400 -0.361 0.000 2.448 176 K HA 0.339 4.659 4.320 0.000 0.000 0.278 176 K C 0.430 176.847 176.600 -0.305 0.000 1.009 176 K CA 0.508 56.626 56.287 -0.281 0.000 0.995 176 K CB 0.345 32.694 32.500 -0.252 0.000 0.917 176 K HN 0.206 nan 8.250 nan 0.000 0.481 177 A N 3.548 126.266 122.820 -0.170 0.000 3.037 177 A HA 0.452 4.772 4.320 0.000 0.000 0.272 177 A C -0.474 177.051 177.584 -0.098 0.000 1.723 177 A CA 0.119 52.133 52.037 -0.038 0.000 1.413 177 A CB -0.609 18.458 19.000 0.111 0.000 1.112 177 A HN 0.708 nan 8.150 nan 0.000 0.606 178 A N 0.497 123.179 122.820 -0.230 0.000 2.587 178 A HA 0.954 5.274 4.320 0.000 0.000 0.293 178 A C -0.056 177.308 177.584 -0.365 0.000 1.087 178 A CA -0.072 51.703 52.037 -0.436 0.000 0.692 178 A CB 1.383 20.199 19.000 -0.306 0.000 1.291 178 A HN 1.787 nan 8.150 nan 0.000 0.407 179 G N -1.523 106.996 108.800 -0.469 0.000 2.600 179 G HA2 0.474 4.434 3.960 0.000 0.000 0.293 179 G HA3 0.474 4.434 3.960 0.000 0.000 0.293 179 G C 0.292 175.101 174.900 -0.151 0.000 1.408 179 G CA 0.393 45.450 45.100 -0.073 0.000 0.782 179 G HN 1.399 nan 8.290 nan 0.000 0.482 180 C N -1.040 117.904 119.300 -0.593 0.000 3.047 180 C HA 0.498 4.958 4.460 0.000 0.000 0.286 180 C C 0.968 175.859 174.990 -0.166 0.000 1.337 180 C CA 0.716 59.341 59.018 -0.655 0.000 1.696 180 C CB -0.603 26.604 27.740 -0.889 0.000 2.160 180 C HN 0.460 nan 8.230 nan 0.000 0.545 181 V N 2.892 122.745 119.914 -0.102 0.000 2.435 181 V HA 0.536 4.656 4.120 0.000 0.000 0.290 181 V C -0.591 175.460 176.094 -0.071 0.000 1.030 181 V CA -0.277 61.986 62.300 -0.061 0.000 0.881 181 V CB 1.270 33.067 31.823 -0.043 0.000 0.983 181 V HN 0.442 nan 8.190 nan 0.000 0.445 182 L N 5.175 126.270 121.223 -0.214 0.000 2.343 182 L HA 0.873 5.213 4.340 0.000 0.000 0.278 182 L C 0.030 176.746 176.870 -0.256 0.000 0.996 182 L CA -0.489 54.109 54.840 -0.403 0.000 0.831 182 L CB 1.419 42.808 42.059 -1.117 0.000 1.232 182 L HN 0.690 nan 8.230 nan 0.000 0.413 183 A N 3.578 126.297 122.820 -0.169 0.000 2.322 183 A HA 0.479 4.799 4.320 0.000 0.000 0.327 183 A C -0.754 176.764 177.584 -0.111 0.000 1.394 183 A CA -0.512 51.460 52.037 -0.108 0.000 0.921 183 A CB -0.080 18.882 19.000 -0.063 0.000 1.153 183 A HN 0.680 nan 8.150 nan 0.000 0.523 184 D N 2.242 122.581 120.400 -0.101 0.000 2.380 184 D HA 0.331 4.971 4.640 0.000 0.000 0.230 184 D C 0.423 176.702 176.300 -0.035 0.000 1.154 184 D CA 0.544 54.495 54.000 -0.083 0.000 0.859 184 D CB 0.244 40.998 40.800 -0.077 0.000 1.045 184 D HN 0.489 nan 8.370 nan 0.000 0.495 185 S N 1.168 116.843 115.700 -0.043 0.000 3.561 185 S HA -0.179 4.292 4.470 0.000 0.000 0.318 185 S C 0.393 174.982 174.600 -0.018 0.000 1.181 185 S CA 0.843 59.026 58.200 -0.028 0.000 0.916 185 S CB -2.073 61.119 63.200 -0.014 0.000 0.966 185 S HN 0.731 nan 8.310 nan 0.000 0.550 186 S N 0.480 116.166 115.700 -0.024 0.000 2.603 186 S HA 0.727 5.197 4.470 0.000 0.000 0.268 186 S C 0.319 174.923 174.600 0.006 0.000 1.317 186 S CA -0.097 58.096 58.200 -0.011 0.000 1.012 186 S CB 1.679 64.868 63.200 -0.019 0.000 0.926 186 S HN 1.295 nan 8.310 nan 0.000 0.539 187 V N -1.253 118.682 119.914 0.034 0.000 3.001 187 V HA 0.631 4.751 4.120 0.000 0.000 0.314 187 V C -0.210 175.935 176.094 0.085 0.000 1.099 187 V CA -1.277 61.078 62.300 0.092 0.000 0.989 187 V CB 0.509 32.423 31.823 0.151 0.000 1.040 187 V HN 1.072 nan 8.190 nan 0.000 0.434 188 N N 0.714 119.491 118.700 0.129 0.000 2.727 188 N HA -0.160 4.580 4.740 0.000 0.000 0.249 188 N C -0.119 175.416 175.510 0.043 0.000 1.048 188 N CA 0.981 54.079 53.050 0.080 0.000 0.714 188 N CB -0.946 37.565 38.487 0.041 0.000 0.959 188 N HN 0.844 nan 8.380 nan 0.000 0.544 189 S N 0.072 115.796 115.700 0.040 0.000 2.566 189 S HA 0.722 5.192 4.470 0.000 0.000 0.298 189 S C -0.295 174.317 174.600 0.019 0.000 1.083 189 S CA -0.785 57.426 58.200 0.019 0.000 0.978 189 S CB 1.968 65.173 63.200 0.007 0.000 1.073 189 S HN 0.199 nan 8.310 nan 0.000 0.491 190 L N 2.441 123.671 121.223 0.013 0.000 2.341 190 L HA 0.631 4.971 4.340 0.000 0.000 0.278 190 L C -1.078 175.799 176.870 0.012 0.000 1.005 190 L CA -0.451 54.397 54.840 0.014 0.000 0.818 190 L CB 1.261 43.328 42.059 0.013 0.000 1.259 190 L HN 0.500 nan 8.230 nan 0.000 0.418 191 I N 2.466 123.045 120.570 0.015 0.000 2.439 191 I HA 0.383 4.553 4.170 0.000 0.000 0.285 191 I C -1.239 174.892 176.117 0.022 0.000 1.021 191 I CA -0.266 61.044 61.300 0.017 0.000 1.091 191 I CB 1.953 39.962 38.000 0.014 0.000 1.242 191 I HN 0.500 nan 8.210 nan 0.000 0.439 192 D N 5.342 125.757 120.400 0.025 0.000 2.934 192 D HA 0.359 4.999 4.640 0.000 0.000 0.230 192 D C -0.778 175.540 176.300 0.030 0.000 1.204 192 D CA -0.356 53.659 54.000 0.025 0.000 0.873 192 D CB 1.429 42.242 40.800 0.021 0.000 1.645 192 D HN 0.561 nan 8.370 nan 0.000 0.502 193 N N 1.140 119.858 118.700 0.031 0.000 2.643 193 N HA -0.117 4.623 4.740 0.000 0.000 0.267 193 N C -1.401 174.136 175.510 0.044 0.000 1.158 193 N CA 0.155 53.225 53.050 0.034 0.000 0.684 193 N CB -0.459 38.046 38.487 0.029 0.000 0.879 193 N HN 0.101 nan 8.380 nan 0.000 0.553 194 V N 2.487 122.428 119.914 0.046 0.000 2.540 194 V HA 0.587 4.707 4.120 0.000 0.000 0.302 194 V C 0.305 176.435 176.094 0.060 0.000 1.035 194 V CA -0.517 61.817 62.300 0.057 0.000 0.873 194 V CB 2.027 33.877 31.823 0.045 0.000 0.992 194 V HN 0.233 nan 8.190 nan 0.000 0.428 195 I N 4.166 124.784 120.570 0.080 0.000 2.448 195 I HA 0.722 4.892 4.170 0.000 0.000 0.281 195 I C 0.029 176.222 176.117 0.126 0.000 1.027 195 I CA -0.445 60.907 61.300 0.087 0.000 1.111 195 I CB 1.671 39.719 38.000 0.080 0.000 1.236 195 I HN 0.666 nan 8.210 nan 0.000 0.452 196 A N 6.520 129.417 122.820 0.128 0.000 2.343 196 A HA 0.782 5.102 4.320 0.000 0.000 0.316 196 A C -0.708 177.038 177.584 0.270 0.000 1.104 196 A CA -0.697 51.468 52.037 0.214 0.000 0.768 196 A CB 1.179 20.209 19.000 0.050 0.000 1.213 196 A HN 0.661 nan 8.150 nan 0.000 0.456 197 K N 1.705 122.326 120.400 0.367 0.000 2.376 197 K HA 0.451 4.771 4.320 0.000 0.000 0.257 197 K C -0.526 176.194 176.600 0.199 0.000 0.939 197 K CA -0.637 55.785 56.287 0.226 0.000 0.809 197 K CB 1.253 33.837 32.500 0.140 0.000 1.121 197 K HN 0.809 nan 8.250 nan 0.000 0.425 198 N N 0.451 119.239 118.700 0.146 0.000 2.782 198 N HA -0.216 4.524 4.740 0.000 0.000 0.251 198 N C -1.071 174.541 175.510 0.170 0.000 1.101 198 N CA 0.591 53.707 53.050 0.110 0.000 0.764 198 N CB -1.448 37.095 38.487 0.092 0.000 1.122 198 N HN 0.459 nan 8.380 nan 0.000 0.561 199 Y N 0.480 120.820 120.300 0.067 0.000 2.397 199 Y HA 0.233 4.783 4.550 0.000 0.000 0.335 199 Y C -1.203 174.626 175.900 -0.119 0.000 1.213 199 Y CA -1.450 56.532 58.100 -0.196 0.000 1.391 199 Y CB 0.367 38.732 38.460 -0.158 0.000 1.293 199 Y HN -0.019 nan 8.280 nan 0.000 0.557 200 P HA -0.028 nan 4.420 nan 0.000 0.320 200 P C 0.597 177.709 177.300 -0.314 0.000 1.402 200 P CA 0.399 63.277 63.100 -0.369 0.000 0.873 200 P CB 0.320 31.612 31.700 -0.680 0.000 2.179 201 Q N -0.678 118.817 119.800 -0.508 0.000 2.077 201 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 201 Q C 1.575 177.163 176.000 -0.687 0.000 0.989 201 Q CA 2.220 57.614 55.803 -0.683 0.000 0.853 201 Q CB -1.071 26.986 28.738 -1.134 0.000 0.907 201 Q HN 0.245 nan 8.270 nan 0.000 0.418 202 F N -0.359 119.463 119.950 -0.213 0.000 2.765 202 F HA 0.387 4.914 4.527 0.000 0.000 0.302 202 F C 1.560 177.363 175.800 0.005 0.000 1.111 202 F CA 0.388 58.285 58.000 -0.172 0.000 1.359 202 F CB -0.210 38.785 39.000 -0.008 0.000 1.097 202 F HN 0.279 nan 8.300 nan 0.000 0.577 203 G N 1.203 110.064 108.800 0.102 0.000 2.564 203 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 203 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 203 G C 1.235 176.121 174.900 -0.024 0.000 1.242 203 G CA 0.353 45.520 45.100 0.112 0.000 0.951 203 G HN 0.512 nan 8.290 nan 0.000 0.564 204 A N -1.552 121.265 122.820 -0.004 0.000 1.903 204 A HA 0.558 4.878 4.320 0.000 0.000 0.213 204 A C 1.058 178.606 177.584 -0.059 0.000 1.185 204 A CA 2.434 54.413 52.037 -0.096 0.000 0.628 204 A CB 0.041 19.037 19.000 -0.007 0.000 0.830 204 A HN 1.718 nan 8.150 nan 0.000 0.446 205 V N 0.406 120.341 119.914 0.035 0.000 2.569 205 V HA 0.358 4.478 4.120 0.000 0.000 0.301 205 V C -0.847 175.312 176.094 0.109 0.000 1.044 205 V CA -0.709 61.618 62.300 0.045 0.000 0.874 205 V CB 1.666 33.510 31.823 0.034 0.000 1.002 205 V HN 0.530 nan 8.190 nan 0.000 0.424 206 E N 4.801 125.058 120.200 0.096 0.000 2.166 206 E HA 0.661 5.011 4.350 0.000 0.000 0.275 206 E C -1.478 175.128 176.600 0.011 0.000 0.941 206 E CA -0.648 55.827 56.400 0.124 0.000 0.784 206 E CB 1.577 31.357 29.700 0.133 0.000 1.115 206 E HN 0.626 nan 8.360 nan 0.000 0.399 207 L N 4.137 125.378 121.223 0.029 0.000 2.309 207 L HA 0.540 4.880 4.340 0.000 0.000 0.282 207 L C -0.008 176.848 176.870 -0.024 0.000 1.036 207 L CA -0.628 54.199 54.840 -0.022 0.000 0.806 207 L CB 1.450 43.496 42.059 -0.021 0.000 1.220 207 L HN 0.490 nan 8.230 nan 0.000 0.429 208 K N 1.137 121.500 120.400 -0.063 0.000 2.477 208 K HA 0.656 4.976 4.320 0.000 0.000 0.255 208 K C 0.246 176.810 176.600 -0.060 0.000 0.952 208 K CA 0.208 56.455 56.287 -0.066 0.000 0.826 208 K CB 2.105 34.525 32.500 -0.133 0.000 1.331 208 K HN 0.685 nan 8.250 nan 0.000 0.437 209 G N 0.891 109.663 108.800 -0.047 0.000 2.556 209 G HA2 -0.383 3.577 3.960 0.000 0.000 0.283 209 G HA3 -0.383 3.577 3.960 0.000 0.000 0.283 209 G C 0.561 175.434 174.900 -0.045 0.000 1.177 209 G CA 0.596 45.671 45.100 -0.042 0.000 0.978 209 G HN 0.835 nan 8.290 nan 0.000 0.554 210 T N -0.350 114.179 114.554 -0.043 0.000 3.272 210 T HA 0.602 4.952 4.350 0.000 0.000 0.250 210 T C 1.114 175.770 174.700 -0.074 0.000 1.082 210 T CA 1.284 63.353 62.100 -0.052 0.000 0.968 210 T CB -0.225 68.623 68.868 -0.034 0.000 1.015 210 T HN 2.073 nan 8.240 nan 0.000 0.563 211 A N 2.017 124.793 122.820 -0.072 0.000 2.566 211 A HA 0.482 4.802 4.320 0.000 0.000 0.245 211 A C 0.692 178.191 177.584 -0.142 0.000 1.056 211 A CA -0.140 51.848 52.037 -0.082 0.000 0.757 211 A CB -0.359 18.601 19.000 -0.066 0.000 0.979 211 A HN 0.930 nan 8.150 nan 0.000 0.508 212 S N 1.351 116.938 115.700 -0.188 0.000 2.550 212 S HA 0.568 5.038 4.470 0.000 0.000 0.270 212 S C -0.603 173.796 174.600 -0.336 0.000 1.145 212 S CA -0.517 57.421 58.200 -0.435 0.000 0.852 212 S CB 0.477 63.201 63.200 -0.795 0.000 1.119 212 S HN 1.386 nan 8.310 nan 0.000 0.465 213 Y N -1.320 118.978 120.300 -0.002 0.000 3.929 213 Y HA -0.232 4.318 4.550 0.000 0.000 0.225 213 Y C -0.224 175.675 175.900 -0.003 0.000 1.200 213 Y CA 0.288 58.387 58.100 -0.002 0.000 1.791 213 Y CB -2.906 35.552 38.460 -0.003 0.000 1.561 213 Y HN 0.809 nan 8.280 nan 0.000 0.657 214 N N 0.490 119.230 118.700 0.066 0.000 2.472 214 N HA 0.787 5.527 4.740 0.000 0.000 0.289 214 N C -0.484 175.049 175.510 0.039 0.000 1.156 214 N CA -0.855 52.222 53.050 0.045 0.000 0.940 214 N CB 1.607 40.101 38.487 0.012 0.000 1.200 214 N HN 0.179 nan 8.380 nan 0.000 0.511 215 I N 1.231 121.822 120.570 0.034 0.000 2.436 215 I HA 0.356 4.526 4.170 0.000 0.000 0.289 215 I C -0.972 175.160 176.117 0.023 0.000 1.010 215 I CA -0.963 60.355 61.300 0.030 0.000 1.098 215 I CB 1.635 39.654 38.000 0.031 0.000 1.266 215 I HN 0.112 nan 8.210 nan 0.000 0.434 216 V N 5.221 125.149 119.914 0.023 0.000 2.417 216 V HA 0.585 4.705 4.120 0.000 0.000 0.291 216 V C -0.113 175.997 176.094 0.026 0.000 1.024 216 V CA -0.322 61.992 62.300 0.023 0.000 0.861 216 V CB 1.700 33.537 31.823 0.023 0.000 0.985 216 V HN 0.897 nan 8.190 nan 0.000 0.436 217 S N 2.979 118.695 115.700 0.026 0.000 2.541 217 S HA 0.641 5.111 4.470 0.000 0.000 0.271 217 S C -0.524 174.092 174.600 0.027 0.000 1.133 217 S CA -0.868 57.349 58.200 0.027 0.000 0.876 217 S CB 1.698 64.913 63.200 0.025 0.000 1.105 217 S HN 0.678 nan 8.310 nan 0.000 0.470 218 N N -0.391 118.325 118.700 0.027 0.000 2.681 218 N HA -0.101 4.639 4.740 0.000 0.000 0.259 218 N C -1.166 174.362 175.510 0.029 0.000 1.066 218 N CA 0.624 53.690 53.050 0.026 0.000 0.717 218 N CB -1.311 37.191 38.487 0.024 0.000 0.885 218 N HN 0.709 nan 8.380 nan 0.000 0.547 219 V N 2.000 121.933 119.914 0.031 0.000 2.384 219 V HA 0.505 4.625 4.120 0.000 0.000 0.287 219 V C 0.782 176.896 176.094 0.034 0.000 1.020 219 V CA -0.603 61.718 62.300 0.035 0.000 0.850 219 V CB 1.821 33.666 31.823 0.037 0.000 0.987 219 V HN 0.202 nan 8.190 nan 0.000 0.436 220 I N 4.215 124.807 120.570 0.037 0.000 2.362 220 I HA 0.633 4.803 4.170 0.000 0.000 0.289 220 I C 0.664 176.809 176.117 0.046 0.000 0.994 220 I CA -0.224 61.097 61.300 0.035 0.000 1.158 220 I CB 1.754 39.774 38.000 0.034 0.000 1.315 220 I HN 0.713 nan 8.210 nan 0.000 0.451 221 G N 4.745 113.569 108.800 0.041 0.000 2.478 221 G HA2 0.715 4.675 3.960 0.000 0.000 0.317 221 G HA3 0.715 4.675 3.960 0.000 0.000 0.317 221 G C -0.998 173.921 174.900 0.033 0.000 1.259 221 G CA -0.451 44.683 45.100 0.057 0.000 0.933 221 G HN 0.714 nan 8.290 nan 0.000 0.478 222 A N 2.968 125.816 122.820 0.046 0.000 2.303 222 A HA 0.669 4.989 4.320 0.000 0.000 0.320 222 A C 0.376 177.960 177.584 -0.000 0.000 1.192 222 A CA -0.473 51.571 52.037 0.010 0.000 0.821 222 A CB 0.547 19.558 19.000 0.018 0.000 1.188 222 A HN 0.815 nan 8.150 nan 0.000 0.492 223 D N 0.281 120.648 120.400 -0.055 0.000 2.911 223 D HA -0.167 4.473 4.640 0.000 0.000 0.227 223 D C -0.040 176.188 176.300 -0.120 0.000 1.164 223 D CA 1.109 55.041 54.000 -0.114 0.000 0.782 223 D CB -1.978 38.749 40.800 -0.121 0.000 1.094 223 D HN 0.537 nan 8.370 nan 0.000 0.425 224 C N 0.129 119.418 119.300 -0.019 0.000 2.362 224 C HA 0.205 4.665 4.460 0.000 0.000 0.363 224 C C 2.244 177.269 174.990 0.059 0.000 1.220 224 C CA -0.541 58.521 59.018 0.075 0.000 2.379 224 C CB 1.608 29.420 27.740 0.120 0.000 2.351 224 C HN 0.380 nan 8.230 nan 0.000 0.582 225 Q N 0.130 120.007 119.800 0.129 0.000 2.046 225 Q HA -0.066 4.275 4.340 0.000 0.000 0.200 225 Q C 0.151 175.994 176.000 -0.262 0.000 0.975 225 Q CA 1.542 57.309 55.803 -0.060 0.000 0.836 225 Q CB 0.120 28.720 28.738 -0.230 0.000 0.896 225 Q HN 0.794 nan 8.270 nan 0.000 0.428 226 H N -1.527 117.636 119.070 0.155 0.000 2.747 226 H HA 0.217 4.773 4.556 0.000 0.000 0.371 226 H C 0.548 175.960 175.328 0.139 0.000 1.161 226 H CA -0.509 55.648 56.048 0.182 0.000 1.167 226 H CB 2.069 31.987 29.762 0.261 0.000 1.732 226 H HN -0.037 nan 8.280 nan 0.000 0.544 227 V N 0.849 120.908 119.914 0.242 0.000 2.403 227 V HA -0.035 4.085 4.120 0.000 0.000 0.239 227 V C 1.164 177.354 176.094 0.159 0.000 1.041 227 V CA 1.660 64.052 62.300 0.154 0.000 1.051 227 V CB 0.070 31.950 31.823 0.095 0.000 0.704 227 V HN 0.891 nan 8.190 nan 0.000 0.472 228 T N -1.768 112.884 114.554 0.163 0.000 2.888 228 T HA 0.633 4.983 4.350 0.000 0.000 0.284 228 T C -1.340 173.483 174.700 0.205 0.000 1.017 228 T CA -0.482 61.712 62.100 0.156 0.000 1.022 228 T CB 1.992 70.914 68.868 0.090 0.000 1.013 228 T HN 0.177 nan 8.240 nan 0.000 0.465 229 Y N 1.922 122.262 120.300 0.067 0.000 2.396 229 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 229 Y C -1.394 174.531 175.900 0.041 0.000 1.034 229 Y CA -1.053 57.077 58.100 0.049 0.000 1.057 229 Y CB 1.884 40.428 38.460 0.140 0.000 1.220 229 Y HN 0.720 nan 8.280 nan 0.000 0.440 230 N N 3.638 122.201 118.700 -0.229 0.000 2.469 230 N HA 0.553 5.293 4.740 0.000 0.000 0.253 230 N C -0.386 175.027 175.510 -0.160 0.000 0.970 230 N CA -0.178 52.802 53.050 -0.118 0.000 0.940 230 N CB 1.860 40.269 38.487 -0.130 0.000 1.128 230 N HN 0.877 nan 8.380 nan 0.000 0.503 231 G N -0.612 108.240 108.800 0.087 0.000 2.714 231 G HA2 0.707 4.667 3.960 0.000 0.000 0.292 231 G HA3 0.707 4.667 3.960 0.000 0.000 0.292 231 G C -1.016 173.923 174.900 0.066 0.000 1.308 231 G CA -0.358 44.852 45.100 0.182 0.000 0.964 231 G HN 0.331 nan 8.290 nan 0.000 0.484 232 T N -1.384 113.210 114.554 0.067 0.000 2.885 232 T HA 0.412 4.762 4.350 0.000 0.000 0.322 232 T C -0.589 174.125 174.700 0.024 0.000 1.387 232 T CA -0.462 61.648 62.100 0.017 0.000 1.041 232 T CB 1.873 70.741 68.868 -0.001 0.000 1.287 232 T HN 0.461 nan 8.240 nan 0.000 0.491 233 E N 1.041 121.241 120.200 -0.001 0.000 2.538 233 E HA 0.336 4.686 4.350 0.000 0.000 0.207 233 E C 0.711 177.309 176.600 -0.003 0.000 1.002 233 E CA -0.370 56.031 56.400 0.002 0.000 0.952 233 E CB 0.979 30.672 29.700 -0.013 0.000 1.031 233 E HN 0.665 nan 8.360 nan 0.000 0.476 234 G N 1.078 109.875 108.800 -0.006 0.000 3.140 234 G HA2 0.267 4.227 3.960 0.000 0.000 0.271 234 G HA3 0.267 4.227 3.960 0.000 0.000 0.271 234 G C -1.982 172.915 174.900 -0.004 0.000 1.370 234 G CA -0.849 44.247 45.100 -0.007 0.000 1.014 234 G HN -0.168 nan 8.290 nan 0.000 0.541 235 P HA 0.184 nan 4.420 nan 0.000 0.231 235 P C 0.210 177.506 177.300 -0.007 0.000 1.168 235 P CA 0.592 63.690 63.100 -0.004 0.000 0.779 235 P CB 0.603 32.301 31.700 -0.003 0.000 0.844 236 I N -0.222 120.341 120.570 -0.012 0.000 2.474 236 I HA 0.527 4.698 4.170 0.000 0.000 0.294 236 I C 0.027 176.129 176.117 -0.025 0.000 1.005 236 I CA -1.169 60.120 61.300 -0.018 0.000 1.113 236 I CB 2.099 40.086 38.000 -0.021 0.000 1.289 236 I HN -0.144 nan 8.210 nan 0.000 0.436 237 A N 6.829 129.630 122.820 -0.030 0.000 2.346 237 A HA 0.853 5.173 4.320 0.000 0.000 0.313 237 A C -2.707 174.846 177.584 -0.053 0.000 1.140 237 A CA -1.964 50.051 52.037 -0.037 0.000 0.826 237 A CB 0.807 19.786 19.000 -0.034 0.000 1.332 237 A HN 0.388 nan 8.150 nan 0.000 0.457 238 P HA 0.214 nan 4.420 nan 0.000 0.262 238 P C -0.631 176.620 177.300 -0.082 0.000 1.182 238 P CA 0.797 63.852 63.100 -0.075 0.000 0.761 238 P CB 0.693 32.355 31.700 -0.062 0.000 0.795 239 S N 2.462 118.092 115.700 -0.117 0.000 2.556 239 S HA 0.356 4.827 4.470 0.000 0.000 0.271 239 S C -0.345 174.145 174.600 -0.182 0.000 1.135 239 S CA -0.852 57.277 58.200 -0.118 0.000 0.858 239 S CB 1.201 64.337 63.200 -0.106 0.000 1.114 239 S HN 0.525 nan 8.310 nan 0.000 0.468 240 N N 1.011 119.636 118.700 -0.125 0.000 2.735 240 N HA -0.154 4.586 4.740 0.000 0.000 0.248 240 N C -1.086 174.361 175.510 -0.106 0.000 1.083 240 N CA 0.504 53.481 53.050 -0.121 0.000 0.703 240 N CB -0.918 37.425 38.487 -0.238 0.000 1.005 240 N HN 0.468 nan 8.380 nan 0.000 0.550 241 N N 0.524 119.187 118.700 -0.063 0.000 2.384 241 N HA 0.537 5.277 4.740 0.000 0.000 0.301 241 N C -0.945 174.569 175.510 0.007 0.000 1.133 241 N CA -0.588 52.446 53.050 -0.027 0.000 0.853 241 N CB 1.963 40.427 38.487 -0.039 0.000 1.241 241 N HN 0.056 nan 8.380 nan 0.000 0.502 242 L N 1.964 123.200 121.223 0.023 0.000 2.287 242 L HA 0.591 4.931 4.340 0.000 0.000 0.287 242 L C -1.110 175.777 176.870 0.027 0.000 1.022 242 L CA -0.280 54.578 54.840 0.031 0.000 0.814 242 L CB 0.545 42.627 42.059 0.039 0.000 1.217 242 L HN 0.454 nan 8.230 nan 0.000 0.420 243 I N 6.153 126.741 120.570 0.029 0.000 2.411 243 I HA 0.438 4.608 4.170 0.000 0.000 0.284 243 I C -0.823 175.315 176.117 0.036 0.000 1.012 243 I CA -0.554 60.764 61.300 0.030 0.000 1.119 243 I CB 1.285 39.301 38.000 0.027 0.000 1.261 243 I HN 0.633 nan 8.210 nan 0.000 0.448 244 K N 4.345 124.766 120.400 0.035 0.000 2.513 244 K HA 0.773 5.094 4.320 0.000 0.000 0.251 244 K C -0.220 176.400 176.600 0.034 0.000 0.939 244 K CA -0.832 55.478 56.287 0.038 0.000 0.793 244 K CB 2.186 34.709 32.500 0.038 0.000 1.241 244 K HN 0.710 nan 8.250 nan 0.000 0.431 245 G N 1.353 110.174 108.800 0.035 0.000 2.734 245 G HA2 -0.121 3.839 3.960 0.000 0.000 0.277 245 G HA3 -0.121 3.839 3.960 0.000 0.000 0.277 245 G C -0.766 174.152 174.900 0.030 0.000 1.099 245 G CA -0.312 44.806 45.100 0.029 0.000 1.218 245 G HN 0.454 nan 8.290 nan 0.000 0.554 246 V N 3.005 122.938 119.914 0.032 0.000 2.384 246 V HA 0.740 4.860 4.120 0.000 0.000 0.287 246 V C 0.402 176.511 176.094 0.024 0.000 1.020 246 V CA -0.701 61.619 62.300 0.033 0.000 0.850 246 V CB 1.750 33.598 31.823 0.041 0.000 0.987 246 V HN 0.746 nan 8.190 nan 0.000 0.436 247 M N 5.770 125.382 119.600 0.019 0.000 2.066 247 M HA 0.718 5.198 4.480 0.000 0.000 0.340 247 M C -0.131 176.168 176.300 -0.002 0.000 1.053 247 M CA -0.593 54.710 55.300 0.006 0.000 0.983 247 M CB 0.944 33.547 32.600 0.005 0.000 1.520 247 M HN 0.668 nan 8.290 nan 0.000 0.428 248 A N 4.734 127.540 122.820 -0.023 0.000 2.540 248 A HA 0.442 4.762 4.320 0.000 0.000 0.340 248 A C -0.349 177.170 177.584 -0.109 0.000 1.424 248 A CA -0.647 51.356 52.037 -0.056 0.000 0.940 248 A CB -0.479 18.483 19.000 -0.065 0.000 1.149 248 A HN 0.786 nan 8.150 nan 0.000 0.505 249 N N 3.163 121.814 118.700 -0.082 0.000 2.508 249 N HA 0.005 4.745 4.740 0.000 0.000 0.253 249 N C -0.292 175.135 175.510 -0.137 0.000 1.145 249 N CA 0.178 53.172 53.050 -0.094 0.000 0.973 249 N CB -0.591 37.867 38.487 -0.048 0.000 1.305 249 N HN 0.575 nan 8.380 nan 0.000 0.506 250 N N 1.568 120.128 118.700 -0.233 0.000 2.681 250 N HA -0.123 4.617 4.740 0.000 0.000 0.259 250 N C -2.479 172.887 175.510 -0.240 0.000 1.066 250 N CA 0.288 53.173 53.050 -0.275 0.000 0.717 250 N CB -0.542 37.859 38.487 -0.143 0.000 0.885 250 N HN 0.533 nan 8.380 nan 0.000 0.547 251 P HA 0.101 nan 4.420 nan 0.000 0.274 251 P C 0.400 177.700 177.300 -0.000 0.000 1.256 251 P CA -0.074 62.951 63.100 -0.126 0.000 0.795 251 P CB 0.797 32.453 31.700 -0.073 0.000 1.038 252 K N -0.961 119.480 120.400 0.069 0.000 2.367 252 K HA 0.110 4.430 4.320 0.000 0.000 0.194 252 K C 0.963 177.725 176.600 0.270 0.000 1.027 252 K CA 0.664 57.037 56.287 0.143 0.000 1.075 252 K CB -0.008 32.535 32.500 0.072 0.000 0.845 252 K HN 0.446 nan 8.250 nan 0.000 0.529 253 Y N -1.322 119.057 120.300 0.133 0.000 3.006 253 Y HA 0.483 5.033 4.550 0.000 0.000 0.236 253 Y C -0.955 175.150 175.900 0.343 0.000 1.088 253 Y CA 0.032 58.243 58.100 0.186 0.000 1.307 253 Y CB 1.137 39.617 38.460 0.034 0.000 1.445 253 Y HN -0.165 nan 8.280 nan 0.000 0.433 254 A N -0.277 122.805 122.820 0.437 0.000 2.604 254 A HA 0.690 5.010 4.320 0.000 0.000 0.295 254 A C 0.162 177.927 177.584 0.301 0.000 1.067 254 A CA -0.104 52.156 52.037 0.372 0.000 0.683 254 A CB 0.473 19.689 19.000 0.361 0.000 1.281 254 A HN 0.520 nan 8.150 nan 0.000 0.407 255 A N 0.297 123.240 122.820 0.204 0.000 1.854 255 A HA 0.438 4.758 4.320 0.000 0.000 0.214 255 A C 0.655 178.324 177.584 0.142 0.000 1.192 255 A CA 1.848 53.962 52.037 0.128 0.000 0.611 255 A CB -0.291 18.758 19.000 0.082 0.000 0.832 255 A HN 1.349 nan 8.150 nan 0.000 0.442 256 V N 0.356 120.339 119.914 0.115 0.000 2.577 256 V HA 0.391 4.511 4.120 0.000 0.000 0.303 256 V C -1.032 175.064 176.094 0.005 0.000 1.042 256 V CA -0.612 61.727 62.300 0.065 0.000 0.872 256 V CB 1.829 33.674 31.823 0.036 0.000 0.998 256 V HN 0.079 nan 8.190 nan 0.000 0.423 257 V N 4.530 124.398 119.914 -0.077 0.000 2.318 257 V HA 0.391 4.511 4.120 0.000 0.000 0.271 257 V C 1.114 177.053 176.094 -0.257 0.000 1.030 257 V CA 0.384 62.532 62.300 -0.253 0.000 0.844 257 V CB 1.047 32.517 31.823 -0.588 0.000 1.015 257 V HN 1.040 nan 8.190 nan 0.000 0.460 258 A N 3.917 126.631 122.820 -0.177 0.000 2.067 258 A HA 0.508 4.829 4.320 0.000 0.000 0.217 258 A C 1.425 178.921 177.584 -0.148 0.000 1.156 258 A CA 1.045 53.006 52.037 -0.127 0.000 0.683 258 A CB -0.496 18.458 19.000 -0.077 0.000 0.808 258 A HN 1.690 nan 8.150 nan 0.000 0.455 259 G N -0.960 107.722 108.800 -0.197 0.000 2.660 259 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 259 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 259 G C 0.232 175.074 174.900 -0.098 0.000 1.345 259 G CA 0.101 45.089 45.100 -0.186 0.000 0.877 259 G HN 0.292 nan 8.290 nan 0.000 0.549 260 K N 0.499 120.855 120.400 -0.072 0.000 2.404 260 K HA 0.294 4.614 4.320 0.000 0.000 0.194 260 K C 1.656 178.242 176.600 -0.024 0.000 1.023 260 K CA 0.517 56.783 56.287 -0.034 0.000 1.094 260 K CB 0.475 32.961 32.500 -0.023 0.000 0.841 260 K HN 0.757 nan 8.250 nan 0.000 0.523 261 G N 0.789 109.568 108.800 -0.035 0.000 2.508 261 G HA2 0.258 4.218 3.960 0.000 0.000 0.278 261 G HA3 0.258 4.218 3.960 0.000 0.000 0.278 261 G C -0.353 174.537 174.900 -0.016 0.000 1.389 261 G CA -0.440 44.642 45.100 -0.030 0.000 1.050 261 G HN 0.201 nan 8.290 nan 0.000 0.522 262 S N -3.052 112.637 115.700 -0.019 0.000 2.627 262 S HA 0.517 4.987 4.470 0.000 0.000 0.283 262 S C 0.207 174.804 174.600 -0.006 0.000 1.127 262 S CA 0.501 58.700 58.200 -0.002 0.000 0.863 262 S CB 1.254 64.456 63.200 0.002 0.000 1.121 262 S HN 2.211 nan 8.310 nan 0.000 0.479 263 T N -0.633 113.930 114.554 0.015 0.000 3.852 263 T HA -0.208 4.142 4.350 0.000 0.000 0.361 263 T C -0.289 174.418 174.700 0.011 0.000 0.759 263 T CA 0.813 62.924 62.100 0.020 0.000 1.899 263 T CB -2.562 66.318 68.868 0.020 0.000 1.822 263 T HN 0.762 nan 8.240 nan 0.000 0.778 264 N N 0.544 119.251 118.700 0.012 0.000 2.509 264 N HA 0.588 5.328 4.740 0.000 0.000 0.287 264 N C -0.435 175.096 175.510 0.035 0.000 1.121 264 N CA -0.748 52.309 53.050 0.011 0.000 0.977 264 N CB 1.629 40.114 38.487 -0.003 0.000 1.167 264 N HN 0.353 nan 8.380 nan 0.000 0.476 265 L N 3.012 124.257 121.223 0.037 0.000 2.316 265 L HA 0.540 4.880 4.340 0.000 0.000 0.280 265 L C -1.029 175.872 176.870 0.051 0.000 1.006 265 L CA -0.373 54.498 54.840 0.052 0.000 0.836 265 L CB 0.448 42.535 42.059 0.048 0.000 1.221 265 L HN 0.426 nan 8.230 nan 0.000 0.418 266 I N 3.818 124.426 120.570 0.062 0.000 2.354 266 I HA 0.515 4.686 4.170 0.000 0.000 0.292 266 I C -0.095 176.067 176.117 0.074 0.000 0.989 266 I CA -0.229 61.105 61.300 0.057 0.000 1.188 266 I CB 1.804 39.832 38.000 0.046 0.000 1.342 266 I HN 0.630 nan 8.210 nan 0.000 0.457 267 S N 4.711 120.451 115.700 0.067 0.000 2.575 267 S HA 0.434 4.904 4.470 0.000 0.000 0.278 267 S C -1.457 173.184 174.600 0.068 0.000 1.139 267 S CA -0.468 57.778 58.200 0.077 0.000 0.954 267 S CB 0.664 63.906 63.200 0.070 0.000 1.054 267 S HN 0.686 nan 8.310 nan 0.000 0.483 268 D N 1.650 122.097 120.400 0.078 0.000 3.830 268 D HA -0.101 4.539 4.640 0.000 0.000 0.247 268 D C -1.054 175.277 176.300 0.051 0.000 1.073 268 D CA 0.690 54.727 54.000 0.061 0.000 1.116 268 D CB -1.088 39.737 40.800 0.043 0.000 0.909 268 D HN 0.316 nan 8.370 nan 0.000 0.418 269 V N 2.678 122.630 119.914 0.062 0.000 2.407 269 V HA 0.489 4.609 4.120 0.000 0.000 0.291 269 V C 0.495 176.620 176.094 0.051 0.000 1.018 269 V CA -0.776 61.557 62.300 0.056 0.000 0.842 269 V CB 2.081 33.943 31.823 0.066 0.000 0.996 269 V HN 0.386 nan 8.190 nan 0.000 0.426 270 L N 7.163 128.404 121.223 0.029 0.000 2.305 270 L HA 0.845 5.185 4.340 0.000 0.000 0.284 270 L C -0.671 176.203 176.870 0.006 0.000 1.013 270 L CA -0.541 54.309 54.840 0.017 0.000 0.819 270 L CB 1.600 43.657 42.059 -0.004 0.000 1.227 270 L HN 0.620 nan 8.230 nan 0.000 0.417 271 V N 0.914 120.838 119.914 0.016 0.000 2.638 271 V HA 0.662 4.782 4.120 0.000 0.000 0.306 271 V C -1.289 174.776 176.094 -0.047 0.000 1.052 271 V CA -0.578 61.698 62.300 -0.041 0.000 0.885 271 V CB 1.795 33.610 31.823 -0.012 0.000 0.999 271 V HN 0.763 nan 8.190 nan 0.000 0.424 272 D N 2.451 122.759 120.400 -0.154 0.000 2.498 272 D HA 0.533 5.173 4.640 0.000 0.000 0.247 272 D C -0.630 175.509 176.300 -0.269 0.000 1.070 272 D CA -0.437 53.501 54.000 -0.103 0.000 0.842 272 D CB 2.059 42.822 40.800 -0.062 0.000 1.361 272 D HN 0.586 nan 8.370 nan 0.000 0.484 273 Y N 1.165 121.441 120.300 -0.040 0.000 2.557 273 Y HA 0.098 4.648 4.550 0.000 0.000 0.247 273 Y C 2.246 178.115 175.900 -0.051 0.000 1.164 273 Y CA 0.148 58.212 58.100 -0.060 0.000 1.218 273 Y CB 0.419 38.814 38.460 -0.107 0.000 1.210 273 Y HN 0.479 nan 8.280 nan 0.000 0.529 274 S N -0.742 114.997 115.700 0.065 0.000 2.420 274 S HA -0.194 4.276 4.470 0.000 0.000 0.237 274 S C 1.584 176.199 174.600 0.025 0.000 1.023 274 S CA 1.829 60.054 58.200 0.041 0.000 0.991 274 S CB -0.765 62.450 63.200 0.024 0.000 0.792 274 S HN 0.454 nan 8.310 nan 0.000 0.488 275 T N -1.781 112.779 114.554 0.011 0.000 3.252 275 T HA 0.427 4.777 4.350 0.000 0.000 0.286 275 T C 0.105 174.804 174.700 -0.002 0.000 1.013 275 T CA -0.164 61.936 62.100 -0.001 0.000 0.914 275 T CB 0.255 69.114 68.868 -0.014 0.000 1.131 275 T HN 0.242 nan 8.240 nan 0.000 0.529 276 S N 1.874 117.592 115.700 0.029 0.000 2.541 276 S HA 0.355 4.825 4.470 0.000 0.000 0.283 276 S C 0.738 175.366 174.600 0.047 0.000 1.196 276 S CA -0.482 57.745 58.200 0.043 0.000 1.062 276 S CB 0.837 64.122 63.200 0.142 0.000 1.009 276 S HN 0.500 nan 8.310 nan 0.000 0.502 277 D N 2.787 123.199 120.400 0.020 0.000 2.328 277 D HA 0.180 4.821 4.640 0.000 0.000 0.226 277 D C 0.656 176.977 176.300 0.035 0.000 1.066 277 D CA -0.144 53.866 54.000 0.017 0.000 0.861 277 D CB -0.548 40.252 40.800 0.000 0.000 0.912 277 D HN 0.553 nan 8.370 nan 0.000 0.521 278 A N 0.917 123.780 122.820 0.072 0.000 2.584 278 A HA 0.029 4.349 4.320 0.000 0.000 0.239 278 A C 1.360 178.942 177.584 -0.004 0.000 1.043 278 A CA -0.112 51.967 52.037 0.071 0.000 0.756 278 A CB 0.387 19.460 19.000 0.122 0.000 0.963 278 A HN 0.087 nan 8.150 nan 0.000 0.511 279 R N 0.774 121.283 120.500 0.015 0.000 2.210 279 R HA 0.044 4.384 4.340 0.000 0.000 0.203 279 R C -0.109 176.151 176.300 -0.067 0.000 1.010 279 R CA 0.861 56.951 56.100 -0.016 0.000 1.008 279 R CB 0.123 30.436 30.300 0.022 0.000 0.923 279 R HN 0.862 nan 8.270 nan 0.000 0.469 280 Q N 0.211 119.970 119.800 -0.070 0.000 2.414 280 Q HA 0.465 4.806 4.340 0.000 0.000 0.256 280 Q C -1.391 174.387 176.000 -0.370 0.000 0.974 280 Q CA -0.380 55.313 55.803 -0.183 0.000 0.723 280 Q CB 2.397 31.149 28.738 0.023 0.000 1.281 280 Q HN 0.049 nan 8.270 nan 0.000 0.470 281 A N 2.711 125.152 122.820 -0.632 0.000 2.289 281 A HA 0.597 4.917 4.320 0.000 0.000 0.298 281 A C -1.058 176.004 177.584 -0.870 0.000 1.208 281 A CA -0.134 51.312 52.037 -0.984 0.000 0.845 281 A CB 0.176 18.208 19.000 -1.614 0.000 1.125 281 A HN 0.684 nan 8.150 nan 0.000 0.517 282 H N 0.705 119.521 119.070 -0.423 0.000 2.690 282 H HA 0.548 5.104 4.556 0.000 0.000 0.368 282 H C 1.223 176.567 175.328 0.026 0.000 1.150 282 H CA 0.301 56.212 56.048 -0.228 0.000 1.174 282 H CB 2.003 31.587 29.762 -0.297 0.000 1.684 282 H HN 0.670 nan 8.280 nan 0.000 0.538 283 G N 0.847 109.723 108.800 0.127 0.000 2.658 283 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 283 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 283 G C -0.435 174.525 174.900 0.100 0.000 1.319 283 G CA 0.288 45.471 45.100 0.137 0.000 0.885 283 G HN 0.393 nan 8.290 nan 0.000 0.553 284 V N 0.825 120.756 119.914 0.028 0.000 2.656 284 V HA 0.571 4.691 4.120 0.000 0.000 0.307 284 V C 0.007 176.037 176.094 -0.105 0.000 1.051 284 V CA -0.426 61.859 62.300 -0.026 0.000 0.893 284 V CB 1.622 33.416 31.823 -0.048 0.000 0.999 284 V HN 0.689 nan 8.190 nan 0.000 0.426 285 T N 1.332 115.818 114.554 -0.112 0.000 2.918 285 T HA 0.835 5.185 4.350 0.000 0.000 0.286 285 T C -0.907 173.679 174.700 -0.191 0.000 1.026 285 T CA -0.830 61.167 62.100 -0.172 0.000 1.031 285 T CB 1.934 70.726 68.868 -0.127 0.000 1.046 285 T HN 0.752 nan 8.240 nan 0.000 0.479 286 V N 1.250 121.036 119.914 -0.213 0.000 2.851 286 V HA 0.550 4.670 4.120 0.000 0.000 0.307 286 V C -0.049 176.020 176.094 -0.042 0.000 1.129 286 V CA -0.506 61.718 62.300 -0.126 0.000 0.932 286 V CB 2.065 33.826 31.823 -0.102 0.000 1.024 286 V HN 1.179 nan 8.190 nan 0.000 0.426 287 E N 3.235 123.422 120.200 -0.020 0.000 2.453 287 E HA 0.364 4.714 4.350 0.000 0.000 0.211 287 E C 0.885 177.509 176.600 0.039 0.000 0.897 287 E CA 0.770 57.181 56.400 0.017 0.000 1.063 287 E CB 0.877 30.569 29.700 -0.013 0.000 1.080 287 E HN 0.893 nan 8.360 nan 0.000 0.512 288 G N 0.278 109.095 108.800 0.029 0.000 2.714 288 G HA2 0.356 4.316 3.960 0.000 0.000 0.197 288 G HA3 0.356 4.316 3.960 0.000 0.000 0.197 288 G C -0.355 174.583 174.900 0.063 0.000 1.449 288 G CA 0.116 45.236 45.100 0.033 0.000 1.065 288 G HN 0.221 nan 8.290 nan 0.000 0.575 289 S N -1.844 113.887 115.700 0.051 0.000 2.569 289 S HA 0.481 4.951 4.470 0.000 0.000 0.280 289 S C -0.640 173.997 174.600 0.062 0.000 1.111 289 S CA -0.015 58.223 58.200 0.062 0.000 0.887 289 S CB 2.213 65.438 63.200 0.042 0.000 1.095 289 S HN 0.662 nan 8.310 nan 0.000 0.476 290 D N 0.566 121.013 120.400 0.077 0.000 2.945 290 D HA -0.124 4.516 4.640 0.000 0.000 0.225 290 D C -0.637 175.713 176.300 0.082 0.000 1.158 290 D CA 0.870 54.915 54.000 0.074 0.000 0.805 290 D CB -1.398 39.430 40.800 0.046 0.000 1.098 290 D HN 0.654 nan 8.370 nan 0.000 0.426 291 N N -0.012 118.751 118.700 0.105 0.000 2.495 291 N HA 0.410 5.150 4.740 0.000 0.000 0.280 291 N C 0.055 175.658 175.510 0.155 0.000 1.168 291 N CA -0.243 52.869 53.050 0.103 0.000 0.978 291 N CB 2.053 40.590 38.487 0.083 0.000 1.191 291 N HN -0.140 nan 8.380 nan 0.000 0.497 292 V N 2.294 122.294 119.914 0.143 0.000 2.487 292 V HA 0.453 4.573 4.120 0.000 0.000 0.298 292 V C -0.079 176.127 176.094 0.186 0.000 1.028 292 V CA -0.601 61.824 62.300 0.210 0.000 0.860 292 V CB 1.316 33.225 31.823 0.143 0.000 0.991 292 V HN 0.482 nan 8.190 nan 0.000 0.427 293 I N 5.293 125.999 120.570 0.226 0.000 2.437 293 I HA 0.387 4.558 4.170 0.000 0.000 0.279 293 I C -0.066 176.147 176.117 0.159 0.000 1.028 293 I CA -0.075 61.306 61.300 0.135 0.000 1.142 293 I CB 1.025 39.061 38.000 0.061 0.000 1.266 293 I HN 0.612 nan 8.210 nan 0.000 0.461 294 N N 6.419 125.222 118.700 0.171 0.000 2.400 294 N HA 0.281 5.021 4.740 0.000 0.000 0.288 294 N C -0.619 174.997 175.510 0.178 0.000 1.024 294 N CA -0.279 52.894 53.050 0.206 0.000 0.894 294 N CB 0.992 39.595 38.487 0.194 0.000 1.173 294 N HN 0.696 nan 8.380 nan 0.000 0.487 295 N N 1.240 120.077 118.700 0.228 0.000 2.663 295 N HA -0.152 4.588 4.740 0.000 0.000 0.263 295 N C -1.322 174.340 175.510 0.254 0.000 1.109 295 N CA -0.095 53.150 53.050 0.324 0.000 0.701 295 N CB -0.554 38.070 38.487 0.229 0.000 0.879 295 N HN 0.221 nan 8.380 nan 0.000 0.550 296 V N 1.836 121.907 119.914 0.261 0.000 2.348 296 V HA 0.312 4.433 4.120 0.000 0.000 0.270 296 V C 0.217 176.491 176.094 0.299 0.000 1.037 296 V CA -0.444 61.977 62.300 0.202 0.000 0.872 296 V CB 1.157 33.054 31.823 0.124 0.000 1.002 296 V HN 0.273 nan 8.190 nan 0.000 0.464 297 L N 7.103 128.447 121.223 0.201 0.000 2.265 297 L HA 0.688 5.028 4.340 0.000 0.000 0.289 297 L C -0.495 176.468 176.870 0.155 0.000 1.033 297 L CA -0.113 54.827 54.840 0.167 0.000 0.814 297 L CB 1.131 43.175 42.059 -0.024 0.000 1.203 297 L HN 0.762 nan 8.230 nan 0.000 0.423 298 M N 5.019 124.753 119.600 0.224 0.000 2.393 298 M HA 0.752 5.233 4.480 0.000 0.000 0.316 298 M C -0.904 175.599 176.300 0.338 0.000 1.087 298 M CA -0.058 55.401 55.300 0.265 0.000 0.937 298 M CB 1.823 34.618 32.600 0.327 0.000 1.668 298 M HN 0.811 nan 8.290 nan 0.000 0.438 299 S N 2.091 117.947 115.700 0.261 0.000 2.671 299 S HA 0.902 5.372 4.470 0.000 0.000 0.277 299 S C 0.146 174.853 174.600 0.178 0.000 1.165 299 S CA -0.059 58.293 58.200 0.254 0.000 0.822 299 S CB 1.557 64.847 63.200 0.150 0.000 1.150 299 S HN 1.655 nan 8.310 nan 0.000 0.479 300 G N -0.626 108.261 108.800 0.145 0.000 2.132 300 G HA2 -0.169 3.791 3.960 0.000 0.000 0.228 300 G HA3 -0.169 3.791 3.960 0.000 0.000 0.228 300 G C -0.013 174.914 174.900 0.045 0.000 1.000 300 G CA -0.161 44.996 45.100 0.095 0.000 0.693 300 G HN 1.219 nan 8.290 nan 0.000 0.515 301 C N 1.597 120.877 119.300 -0.033 0.000 2.335 301 C HA 0.582 5.042 4.460 0.000 0.000 0.318 301 C C 0.695 175.650 174.990 -0.058 0.000 1.150 301 C CA -0.191 58.711 59.018 -0.193 0.000 1.466 301 C CB 0.730 28.087 27.740 -0.639 0.000 2.024 301 C HN 0.574 nan 8.230 nan 0.000 0.429 302 D N 0.346 120.728 120.400 -0.029 0.000 2.431 302 D HA 0.299 4.939 4.640 0.000 0.000 0.213 302 D C 1.365 177.659 176.300 -0.010 0.000 1.130 302 D CA 0.582 54.589 54.000 0.012 0.000 0.834 302 D CB 0.120 40.932 40.800 0.021 0.000 0.985 302 D HN 0.818 nan 8.370 nan 0.000 0.504 303 G N -0.177 108.593 108.800 -0.050 0.000 2.218 303 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 303 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 303 G C 0.356 175.224 174.900 -0.054 0.000 0.994 303 G CA 0.189 45.259 45.100 -0.051 0.000 0.637 303 G HN 0.886 nan 8.290 nan 0.000 0.505 304 T N -1.048 113.477 114.554 -0.048 0.000 2.906 304 T HA 0.645 4.995 4.350 0.000 0.000 0.295 304 T C 0.109 174.784 174.700 -0.041 0.000 1.061 304 T CA 0.080 62.157 62.100 -0.039 0.000 1.000 304 T CB 1.987 70.842 68.868 -0.021 0.000 1.103 304 T HN 0.800 nan 8.240 nan 0.000 0.486 305 N N 0.241 118.921 118.700 -0.034 0.000 2.431 305 N HA 0.223 4.963 4.740 0.000 0.000 0.289 305 N C 1.425 176.932 175.510 -0.006 0.000 1.277 305 N CA -0.395 52.643 53.050 -0.020 0.000 0.972 305 N CB 0.682 39.160 38.487 -0.015 0.000 1.143 305 N HN 0.649 nan 8.380 nan 0.000 0.578 306 S N -0.677 115.024 115.700 0.002 0.000 2.474 306 S HA -0.026 4.444 4.470 0.000 0.000 0.235 306 S C 1.486 176.085 174.600 -0.002 0.000 0.997 306 S CA 0.410 58.611 58.200 0.002 0.000 0.949 306 S CB -0.545 62.656 63.200 0.001 0.000 0.766 306 S HN 0.542 nan 8.310 nan 0.000 0.517 307 L N 0.597 121.818 121.223 -0.002 0.000 2.640 307 L HA 0.417 4.758 4.340 0.000 0.000 0.230 307 L C 1.699 178.568 176.870 -0.003 0.000 1.123 307 L CA 0.251 55.089 54.840 -0.002 0.000 0.900 307 L CB -0.262 41.797 42.059 -0.001 0.000 1.146 307 L HN 0.526 nan 8.230 nan 0.000 0.484 308 G N 0.018 108.815 108.800 -0.005 0.000 2.157 308 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 308 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 308 G C 0.197 175.092 174.900 -0.008 0.000 0.979 308 G CA -0.135 44.961 45.100 -0.006 0.000 0.650 308 G HN 0.429 nan 8.290 nan 0.000 0.529 309 Q N -0.130 119.665 119.800 -0.009 0.000 2.312 309 Q HA 0.545 4.885 4.340 0.000 0.000 0.236 309 Q C 0.810 176.798 176.000 -0.019 0.000 0.965 309 Q CA -0.624 55.173 55.803 -0.010 0.000 0.894 309 Q CB 0.861 29.596 28.738 -0.006 0.000 1.225 309 Q HN 0.415 nan 8.270 nan 0.000 0.478 310 R N 1.379 121.867 120.500 -0.021 0.000 2.590 310 R HA 0.020 4.360 4.340 0.000 0.000 0.274 310 R C -0.221 176.050 176.300 -0.049 0.000 1.061 310 R CA 0.342 56.423 56.100 -0.032 0.000 1.081 310 R CB 0.397 30.682 30.300 -0.026 0.000 0.984 310 R HN 0.496 nan 8.270 nan 0.000 0.448 311 Q N 1.728 121.482 119.800 -0.076 0.000 2.274 311 Q HA 0.184 4.524 4.340 0.000 0.000 0.268 311 Q C -1.056 174.845 176.000 -0.164 0.000 1.015 311 Q CA -0.600 55.129 55.803 -0.124 0.000 0.775 311 Q CB 1.850 30.501 28.738 -0.145 0.000 1.256 311 Q HN 0.751 nan 8.270 nan 0.000 0.442 312 T N 0.199 114.639 114.554 -0.189 0.000 2.899 312 T HA 0.822 5.172 4.350 0.000 0.000 0.284 312 T C -0.089 174.390 174.700 -0.368 0.000 1.004 312 T CA -0.468 61.498 62.100 -0.222 0.000 1.043 312 T CB 1.561 70.318 68.868 -0.186 0.000 1.013 312 T HN 0.573 nan 8.240 nan 0.000 0.518 313 A N 1.293 123.897 122.820 -0.360 0.000 2.371 313 A HA 0.727 5.047 4.320 0.000 0.000 0.311 313 A C -0.219 177.149 177.584 -0.360 0.000 1.068 313 A CA -0.859 50.881 52.037 -0.494 0.000 0.744 313 A CB 1.525 20.146 19.000 -0.630 0.000 1.239 313 A HN 0.886 nan 8.150 nan 0.000 0.435 314 T N 2.967 117.263 114.554 -0.429 0.000 3.186 314 T HA 0.240 4.590 4.350 0.000 0.000 0.320 314 T C 0.768 175.375 174.700 -0.154 0.000 0.955 314 T CA -0.225 61.714 62.100 -0.269 0.000 1.030 314 T CB 0.862 69.506 68.868 -0.373 0.000 1.013 314 T HN 0.593 nan 8.240 nan 0.000 0.454 315 I N 2.040 122.605 120.570 -0.007 0.000 2.439 315 I HA 0.290 4.460 4.170 0.000 0.000 0.251 315 I C 0.782 176.887 176.117 -0.020 0.000 1.139 315 I CA 0.800 62.129 61.300 0.048 0.000 1.438 315 I CB 0.123 38.207 38.000 0.139 0.000 1.085 315 I HN 0.674 nan 8.210 nan 0.000 0.427 316 A N 1.120 123.890 122.820 -0.083 0.000 2.408 316 A HA 0.628 4.949 4.320 0.000 0.000 0.295 316 A C -0.572 176.839 177.584 -0.288 0.000 1.040 316 A CA -0.590 51.319 52.037 -0.214 0.000 0.707 316 A CB 0.957 19.848 19.000 -0.181 0.000 1.235 316 A HN 0.252 nan 8.150 nan 0.000 0.418 317 R N 2.341 122.612 120.500 -0.381 0.000 2.439 317 R HA 0.641 4.982 4.340 0.000 0.000 0.310 317 R C -1.969 174.083 176.300 -0.414 0.000 0.955 317 R CA -0.487 55.475 56.100 -0.229 0.000 0.853 317 R CB 0.774 31.078 30.300 0.007 0.000 1.171 317 R HN 0.543 nan 8.270 nan 0.000 0.449 318 F N 5.962 125.942 119.950 0.051 0.000 2.332 318 F HA 0.416 4.943 4.527 0.000 0.000 0.368 318 F C 0.228 176.089 175.800 0.103 0.000 1.110 318 F CA -0.559 57.506 58.000 0.108 0.000 1.087 318 F CB 0.957 40.095 39.000 0.231 0.000 1.235 318 F HN 0.254 nan 8.300 nan 0.000 0.470 319 I N 2.875 123.537 120.570 0.154 0.000 2.396 319 I HA 0.480 4.650 4.170 0.000 0.000 0.292 319 I C 1.127 177.310 176.117 0.111 0.000 0.999 319 I CA 0.066 61.430 61.300 0.107 0.000 1.310 319 I CB 0.845 38.870 38.000 0.042 0.000 1.404 319 I HN 0.816 nan 8.210 nan 0.000 0.496 320 G N 4.581 113.439 108.800 0.097 0.000 2.596 320 G HA2 -0.372 3.588 3.960 0.000 0.000 0.304 320 G HA3 -0.372 3.588 3.960 0.000 0.000 0.304 320 G C 0.698 175.647 174.900 0.082 0.000 1.189 320 G CA 0.630 45.775 45.100 0.076 0.000 0.986 320 G HN 0.755 nan 8.290 nan 0.000 0.548 321 T N -0.474 114.120 114.554 0.067 0.000 3.206 321 T HA 0.655 5.005 4.350 0.000 0.000 0.253 321 T C 1.086 175.830 174.700 0.075 0.000 1.042 321 T CA 1.241 63.376 62.100 0.059 0.000 0.931 321 T CB 0.037 68.928 68.868 0.038 0.000 1.029 321 T HN 2.063 nan 8.240 nan 0.000 0.564 322 A N 3.285 126.173 122.820 0.113 0.000 2.600 322 A HA 0.321 4.641 4.320 0.000 0.000 0.244 322 A C 0.599 178.264 177.584 0.135 0.000 1.016 322 A CA 0.015 52.145 52.037 0.155 0.000 0.778 322 A CB -0.324 18.834 19.000 0.265 0.000 0.920 322 A HN 0.836 nan 8.150 nan 0.000 0.513 323 N N 1.905 120.669 118.700 0.107 0.000 2.331 323 N HA 0.264 5.004 4.740 0.000 0.000 0.280 323 N C -0.531 175.017 175.510 0.062 0.000 1.155 323 N CA -0.727 52.357 53.050 0.056 0.000 0.822 323 N CB 1.190 39.691 38.487 0.024 0.000 1.619 323 N HN 0.606 nan 8.380 nan 0.000 0.476 324 N N -0.072 118.647 118.700 0.032 0.000 2.741 324 N HA -0.139 4.601 4.740 0.000 0.000 0.250 324 N C -0.992 174.583 175.510 0.108 0.000 1.115 324 N CA 0.695 53.774 53.050 0.048 0.000 0.724 324 N CB -1.002 37.505 38.487 0.033 0.000 1.090 324 N HN 0.666 nan 8.380 nan 0.000 0.558 325 N N 0.119 118.909 118.700 0.150 0.000 2.476 325 N HA 0.341 5.081 4.740 0.000 0.000 0.275 325 N C -0.488 175.197 175.510 0.291 0.000 1.190 325 N CA -0.107 53.092 53.050 0.248 0.000 0.977 325 N CB 1.099 39.819 38.487 0.388 0.000 1.200 325 N HN 0.197 nan 8.380 nan 0.000 0.515 326 Y N -0.225 120.185 120.300 0.183 0.000 2.425 326 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 326 Y C -1.419 174.562 175.900 0.135 0.000 0.969 326 Y CA -0.794 57.387 58.100 0.134 0.000 1.052 326 Y CB 1.366 39.889 38.460 0.105 0.000 1.215 326 Y HN 0.601 nan 8.280 nan 0.000 0.451 327 A N 3.380 125.800 122.820 -0.667 0.000 2.455 327 A HA 0.667 4.988 4.320 0.000 0.000 0.300 327 A C -1.355 175.744 177.584 -0.808 0.000 1.040 327 A CA -0.430 51.325 52.037 -0.470 0.000 0.697 327 A CB 0.993 19.960 19.000 -0.056 0.000 1.265 327 A HN 0.941 nan 8.150 nan 0.000 0.407 328 S N 0.941 116.370 115.700 -0.452 0.000 2.449 328 S HA 0.783 5.253 4.470 0.000 0.000 0.310 328 S C -0.246 174.225 174.600 -0.216 0.000 1.096 328 S CA -0.212 57.789 58.200 -0.331 0.000 1.095 328 S CB 0.866 64.028 63.200 -0.063 0.000 1.007 328 S HN 2.055 nan 8.310 nan 0.000 0.474 329 V N -0.406 119.285 119.914 -0.371 0.000 3.007 329 V HA 0.839 4.960 4.120 0.000 0.000 0.311 329 V C -1.630 174.165 176.094 -0.498 0.000 1.120 329 V CA -1.264 60.887 62.300 -0.248 0.000 0.980 329 V CB 1.429 33.175 31.823 -0.128 0.000 1.033 329 V HN 0.798 nan 8.190 nan 0.000 0.429 330 F N 3.334 123.289 119.950 0.008 0.000 2.691 330 F HA 0.539 5.066 4.527 0.000 0.000 0.371 330 F C -2.399 173.391 175.800 -0.018 0.000 1.159 330 F CA -1.921 56.086 58.000 0.012 0.000 1.174 330 F CB 2.295 41.312 39.000 0.028 0.000 1.419 330 F HN 0.361 nan 8.300 nan 0.000 0.514 331 P HA 0.018 nan 4.420 nan 0.000 0.237 331 P C 0.267 177.285 177.300 -0.470 0.000 1.788 331 P CA 0.118 63.018 63.100 -0.333 0.000 1.061 331 P CB 0.891 32.286 31.700 -0.510 0.000 1.967 332 S N 3.545 119.190 115.700 -0.093 0.000 4.069 332 S HA 0.275 4.745 4.470 0.000 0.000 0.192 332 S C -0.442 174.200 174.600 0.070 0.000 1.441 332 S CA -0.466 57.727 58.200 -0.013 0.000 0.994 332 S CB -1.423 61.811 63.200 0.057 0.000 1.456 332 S HN 0.356 nan 8.310 nan 0.000 0.458 333 Y N -1.748 118.577 120.300 0.042 0.000 2.689 333 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 333 Y C 0.549 176.455 175.900 0.011 0.000 1.208 333 Y CA -0.711 57.402 58.100 0.022 0.000 1.055 333 Y CB 0.335 38.805 38.460 0.016 0.000 1.304 333 Y HN -0.001 nan 8.280 nan 0.000 0.455 334 S N 0.251 116.109 115.700 0.264 0.000 2.503 334 S HA 0.519 4.989 4.470 0.000 0.000 0.215 334 S C 0.938 175.640 174.600 0.170 0.000 1.003 334 S CA 0.125 58.410 58.200 0.140 0.000 0.910 334 S CB -0.392 62.858 63.200 0.082 0.000 0.790 334 S HN 1.043 nan 8.310 nan 0.000 0.514 335 A N 2.509 125.489 122.820 0.267 0.000 2.555 335 A HA 0.358 4.679 4.320 0.000 0.000 0.233 335 A C 1.692 179.387 177.584 0.185 0.000 1.060 335 A CA 0.511 52.639 52.037 0.153 0.000 0.759 335 A CB -0.170 18.833 19.000 0.005 0.000 0.995 335 A HN 0.598 nan 8.150 nan 0.000 0.506 336 T N 0.959 115.561 114.554 0.079 0.000 2.904 336 T HA 0.104 4.455 4.350 0.000 0.000 0.267 336 T C 1.070 175.805 174.700 0.060 0.000 1.059 336 T CA 0.788 62.920 62.100 0.053 0.000 1.137 336 T CB -0.633 68.246 68.868 0.020 0.000 0.879 336 T HN 1.217 nan 8.240 nan 0.000 0.467 337 G N 0.084 108.917 108.800 0.055 0.000 2.406 337 G HA2 0.470 4.430 3.960 0.000 0.000 0.251 337 G HA3 0.470 4.430 3.960 0.000 0.000 0.251 337 G C 0.277 175.234 174.900 0.095 0.000 1.271 337 G CA -0.336 44.778 45.100 0.023 0.000 0.859 337 G HN 0.244 nan 8.290 nan 0.000 0.540 338 V N 3.145 123.076 119.914 0.028 0.000 3.449 338 V HA 0.295 4.416 4.120 0.000 0.000 0.208 338 V C 0.333 176.401 176.094 -0.044 0.000 1.269 338 V CA 0.285 62.602 62.300 0.028 0.000 1.301 338 V CB -0.031 31.770 31.823 -0.038 0.000 1.306 338 V HN 0.480 nan 8.190 nan 0.000 0.531 339 I N 0.967 121.473 120.570 -0.107 0.000 2.493 339 I HA 0.526 4.696 4.170 0.000 0.000 0.298 339 I C -0.385 175.589 176.117 -0.237 0.000 0.998 339 I CA 0.118 61.288 61.300 -0.217 0.000 1.137 339 I CB 1.283 39.055 38.000 -0.380 0.000 1.310 339 I HN 0.175 nan 8.210 nan 0.000 0.445 340 T N 6.352 120.777 114.554 -0.214 0.000 2.833 340 T HA 0.496 4.846 4.350 0.000 0.000 0.297 340 T C -0.628 174.049 174.700 -0.038 0.000 1.015 340 T CA -0.212 61.826 62.100 -0.102 0.000 0.963 340 T CB 0.301 69.165 68.868 -0.006 0.000 0.955 340 T HN 0.070 nan 8.240 nan 0.000 0.449 341 F N 2.713 122.770 119.950 0.178 0.000 2.361 341 F HA 0.341 4.868 4.527 0.000 0.000 0.364 341 F C 1.130 177.002 175.800 0.120 0.000 1.120 341 F CA -1.293 56.807 58.000 0.168 0.000 1.102 341 F CB 0.611 39.646 39.000 0.059 0.000 1.183 341 F HN 0.470 nan 8.300 nan 0.000 0.476 342 E N 0.777 121.158 120.200 0.303 0.000 2.408 342 E HA 0.038 4.388 4.350 0.000 0.000 0.259 342 E C 0.991 177.687 176.600 0.161 0.000 1.110 342 E CA 0.333 56.847 56.400 0.190 0.000 0.929 342 E CB 0.720 30.512 29.700 0.153 0.000 0.971 342 E HN 0.670 nan 8.360 nan 0.000 0.438 343 S N 1.056 116.823 115.700 0.111 0.000 2.442 343 S HA -0.099 4.371 4.470 0.000 0.000 0.236 343 S C 1.667 176.300 174.600 0.057 0.000 1.007 343 S CA 0.765 59.012 58.200 0.079 0.000 0.965 343 S CB -0.092 63.144 63.200 0.061 0.000 0.773 343 S HN 0.657 nan 8.310 nan 0.000 0.504 344 G N 1.479 110.317 108.800 0.063 0.000 3.042 344 G HA2 0.251 4.211 3.960 0.000 0.000 0.212 344 G HA3 0.251 4.211 3.960 0.000 0.000 0.212 344 G C 0.423 175.349 174.900 0.043 0.000 1.166 344 G CA 0.149 45.275 45.100 0.044 0.000 0.767 344 G HN 0.679 nan 8.290 nan 0.000 0.546 345 S N 0.550 116.289 115.700 0.065 0.000 2.565 345 S HA 0.602 5.072 4.470 0.000 0.000 0.274 345 S C 0.004 174.578 174.600 -0.045 0.000 1.309 345 S CA 0.081 58.317 58.200 0.061 0.000 1.043 345 S CB 1.526 64.831 63.200 0.176 0.000 0.939 345 S HN 0.430 nan 8.310 nan 0.000 0.504 346 T N -0.747 113.768 114.554 -0.065 0.000 2.900 346 T HA 0.613 4.963 4.350 0.000 0.000 0.303 346 T C -0.190 174.429 174.700 -0.135 0.000 1.142 346 T CA -1.261 60.767 62.100 -0.121 0.000 1.007 346 T CB 1.145 69.969 68.868 -0.074 0.000 1.156 346 T HN 0.755 nan 8.240 nan 0.000 0.490 347 R N 0.215 120.614 120.500 -0.169 0.000 3.758 347 R HA -0.161 4.179 4.340 0.000 0.000 0.299 347 R C -0.900 175.330 176.300 -0.117 0.000 1.182 347 R CA 0.703 56.724 56.100 -0.132 0.000 0.809 347 R CB -2.222 28.030 30.300 -0.080 0.000 1.249 347 R HN 0.804 nan 8.270 nan 0.000 0.497 348 N N 0.469 119.032 118.700 -0.229 0.000 2.438 348 N HA 0.358 5.098 4.740 0.000 0.000 0.282 348 N C -0.961 174.474 175.510 -0.125 0.000 1.037 348 N CA -0.450 52.449 53.050 -0.251 0.000 0.942 348 N CB 0.738 38.823 38.487 -0.670 0.000 1.136 348 N HN 0.060 nan 8.380 nan 0.000 0.481 349 F N 3.107 122.964 119.950 -0.156 0.000 2.449 349 F HA 0.532 5.059 4.527 0.000 0.000 0.342 349 F C -1.256 174.458 175.800 -0.143 0.000 1.127 349 F CA -1.191 56.744 58.000 -0.109 0.000 0.975 349 F CB 0.763 39.752 39.000 -0.018 0.000 1.146 349 F HN 0.136 nan 8.300 nan 0.000 0.444 350 V N 5.936 125.649 119.914 -0.335 0.000 2.448 350 V HA 0.368 4.488 4.120 0.000 0.000 0.295 350 V C -0.541 175.156 176.094 -0.662 0.000 1.025 350 V CA -0.824 61.187 62.300 -0.481 0.000 0.859 350 V CB 1.671 33.433 31.823 -0.102 0.000 0.988 350 V HN 0.649 nan 8.190 nan 0.000 0.431 351 E N 3.229 122.964 120.200 -0.775 0.000 2.092 351 E HA 0.365 4.716 4.350 0.000 0.000 0.271 351 E C -1.049 175.348 176.600 -0.339 0.000 0.919 351 E CA -0.536 55.584 56.400 -0.465 0.000 0.760 351 E CB 2.212 31.679 29.700 -0.389 0.000 1.106 351 E HN 0.458 nan 8.360 nan 0.000 0.408 352 V N 5.140 124.917 119.914 -0.229 0.000 2.338 352 V HA 0.027 4.147 4.120 0.000 0.000 0.255 352 V C 1.080 177.003 176.094 -0.285 0.000 1.082 352 V CA 0.174 62.319 62.300 -0.258 0.000 0.951 352 V CB 0.330 32.051 31.823 -0.171 0.000 1.102 352 V HN 0.631 nan 8.190 nan 0.000 0.489 353 K N 2.092 122.195 120.400 -0.495 0.000 2.228 353 K HA 0.034 4.354 4.320 0.000 0.000 0.202 353 K C 0.489 176.996 176.600 -0.155 0.000 1.051 353 K CA 0.734 56.782 56.287 -0.397 0.000 0.960 353 K CB 0.159 32.291 32.500 -0.613 0.000 0.743 353 K HN 0.748 nan 8.250 nan 0.000 0.458 354 H N -0.648 118.279 119.070 -0.239 0.000 2.877 354 H HA 0.136 4.692 4.556 0.000 0.000 0.347 354 H C -2.385 172.916 175.328 -0.046 0.000 1.042 354 H CA -1.913 54.145 56.048 0.016 0.000 1.276 354 H CB 2.033 31.944 29.762 0.249 0.000 1.681 354 H HN -0.221 nan 8.280 nan 0.000 0.521 355 P HA 0.140 nan 4.420 nan 0.000 0.253 355 P C 0.841 178.135 177.300 -0.011 0.000 1.260 355 P CA 1.177 64.202 63.100 -0.125 0.000 0.800 355 P CB 0.325 31.911 31.700 -0.190 0.000 1.162 356 G N 2.440 111.399 108.800 0.265 0.000 2.561 356 G HA2 -0.324 3.636 3.960 0.000 0.000 0.289 356 G HA3 -0.324 3.636 3.960 0.000 0.000 0.289 356 G C 0.883 175.858 174.900 0.124 0.000 1.169 356 G CA 0.001 45.205 45.100 0.173 0.000 0.980 356 G HN 0.229 nan 8.290 nan 0.000 0.550 357 R N 1.402 121.922 120.500 0.032 0.000 2.317 357 R HA 0.169 4.509 4.340 0.000 0.000 0.208 357 R C 1.265 177.559 176.300 -0.010 0.000 0.914 357 R CA 0.195 56.309 56.100 0.023 0.000 1.060 357 R CB -0.078 30.232 30.300 0.016 0.000 1.015 357 R HN 0.552 nan 8.270 nan 0.000 0.498 358 R N 1.206 121.685 120.500 -0.036 0.000 2.543 358 R HA 0.136 4.477 4.340 0.000 0.000 0.277 358 R C 0.640 176.905 176.300 -0.059 0.000 1.074 358 R CA -0.074 55.996 56.100 -0.050 0.000 1.076 358 R CB 0.450 30.709 30.300 -0.068 0.000 0.993 358 R HN -0.035 nan 8.270 nan 0.000 0.459 359 N N 0.588 119.259 118.700 -0.049 0.000 2.184 359 N HA 0.020 4.761 4.740 0.000 0.000 0.206 359 N C -0.966 174.509 175.510 -0.057 0.000 1.151 359 N CA 0.415 53.433 53.050 -0.054 0.000 0.878 359 N CB 0.569 39.033 38.487 -0.038 0.000 1.014 359 N HN 0.511 nan 8.380 nan 0.000 0.512 360 D N 0.014 120.382 120.400 -0.053 0.000 2.688 360 D HA 0.142 4.782 4.640 0.000 0.000 0.210 360 D C 0.292 176.569 176.300 -0.038 0.000 1.333 360 D CA -0.354 53.619 54.000 -0.045 0.000 0.920 360 D CB 0.932 41.713 40.800 -0.031 0.000 1.554 360 D HN -0.191 nan 8.370 nan 0.000 0.579 361 L N 2.992 124.191 121.223 -0.039 0.000 2.610 361 L HA 0.115 4.455 4.340 0.000 0.000 0.232 361 L C 1.561 178.430 176.870 -0.002 0.000 1.149 361 L CA 0.562 55.387 54.840 -0.026 0.000 0.872 361 L CB 0.077 42.121 42.059 -0.025 0.000 0.992 361 L HN 0.440 nan 8.230 nan 0.000 0.447 362 L N -1.755 119.470 121.223 0.003 0.000 2.731 362 L HA 0.061 4.401 4.340 0.000 0.000 0.240 362 L C 2.450 179.328 176.870 0.013 0.000 1.120 362 L CA 0.203 55.054 54.840 0.018 0.000 0.913 362 L CB 0.191 42.268 42.059 0.029 0.000 1.213 362 L HN 0.190 nan 8.230 nan 0.000 0.515 363 S N -1.276 114.425 115.700 0.003 0.000 2.383 363 S HA -0.089 4.381 4.470 0.000 0.000 0.227 363 S C 1.224 175.827 174.600 0.005 0.000 1.026 363 S CA 0.492 58.693 58.200 0.002 0.000 0.981 363 S CB -0.177 63.019 63.200 -0.006 0.000 0.818 363 S HN 0.250 nan 8.310 nan 0.000 0.472 364 S N 0.452 116.155 115.700 0.004 0.000 2.457 364 S HA 0.681 5.151 4.470 0.000 0.000 0.289 364 S C 0.953 175.561 174.600 0.014 0.000 1.163 364 S CA -0.284 57.921 58.200 0.007 0.000 1.078 364 S CB 1.158 64.361 63.200 0.004 0.000 0.987 364 S HN 0.522 nan 8.310 nan 0.000 0.482 365 A N 4.146 126.976 122.820 0.018 0.000 2.125 365 A HA 0.024 4.344 4.320 0.000 0.000 0.219 365 A C 2.030 179.627 177.584 0.023 0.000 1.156 365 A CA 1.602 53.654 52.037 0.025 0.000 0.671 365 A CB -0.573 18.443 19.000 0.026 0.000 0.794 365 A HN 0.778 nan 8.150 nan 0.000 0.459 366 S N -0.750 114.959 115.700 0.015 0.000 2.496 366 S HA -0.051 4.419 4.470 0.000 0.000 0.224 366 S C 1.835 176.438 174.600 0.004 0.000 0.996 366 S CA 1.078 59.283 58.200 0.009 0.000 0.927 366 S CB -0.206 62.997 63.200 0.004 0.000 0.774 366 S HN 0.696 nan 8.310 nan 0.000 0.524 367 T N 2.225 116.781 114.554 0.005 0.000 2.684 367 T HA 0.029 4.379 4.350 0.000 0.000 0.267 367 T C 0.699 175.391 174.700 -0.013 0.000 1.036 367 T CA 0.962 63.059 62.100 -0.005 0.000 1.148 367 T CB -0.196 68.666 68.868 -0.010 0.000 0.863 367 T HN 0.326 nan 8.240 nan 0.000 0.436 368 I N 1.957 122.531 120.570 0.007 0.000 2.428 368 I HA 0.284 4.454 4.170 0.000 0.000 0.279 368 I C -0.826 175.316 176.117 0.042 0.000 1.040 368 I CA -0.852 60.455 61.300 0.012 0.000 1.171 368 I CB 1.257 39.306 38.000 0.081 0.000 1.312 368 I HN -0.028 nan 8.210 nan 0.000 0.470 369 D N 4.700 125.107 120.400 0.012 0.000 2.304 369 D HA 0.391 5.031 4.640 0.000 0.000 0.250 369 D C 0.998 177.367 176.300 0.114 0.000 1.107 369 D CA 0.728 54.756 54.000 0.047 0.000 0.885 369 D CB 1.360 42.172 40.800 0.021 0.000 1.192 369 D HN 0.796 nan 8.370 nan 0.000 0.436 370 G N 2.540 111.423 108.800 0.139 0.000 2.142 370 G HA2 -0.213 3.747 3.960 0.000 0.000 0.225 370 G HA3 -0.213 3.747 3.960 0.000 0.000 0.225 370 G C 1.012 176.051 174.900 0.231 0.000 1.015 370 G CA 0.582 45.800 45.100 0.197 0.000 0.716 370 G HN 0.766 nan 8.290 nan 0.000 0.508 371 A N -0.261 122.666 122.820 0.177 0.000 2.070 371 A HA 0.382 4.702 4.320 0.000 0.000 0.220 371 A C 2.696 180.338 177.584 0.096 0.000 1.159 371 A CA 2.151 54.285 52.037 0.160 0.000 0.656 371 A CB -0.478 18.595 19.000 0.122 0.000 0.800 371 A HN 1.898 nan 8.150 nan 0.000 0.453 372 A N -0.143 122.721 122.820 0.074 0.000 2.121 372 A HA -0.034 4.286 4.320 0.000 0.000 0.218 372 A C 2.224 179.813 177.584 0.010 0.000 1.154 372 A CA 1.994 54.056 52.037 0.041 0.000 0.679 372 A CB -1.134 17.889 19.000 0.038 0.000 0.795 372 A HN 0.772 nan 8.150 nan 0.000 0.458 373 T N -2.123 112.430 114.554 -0.001 0.000 3.085 373 T HA 0.186 4.537 4.350 0.000 0.000 0.263 373 T C 0.647 175.253 174.700 -0.156 0.000 1.127 373 T CA 0.271 62.321 62.100 -0.084 0.000 1.103 373 T CB -0.560 68.233 68.868 -0.125 0.000 0.921 373 T HN 0.329 nan 8.240 nan 0.000 0.510 374 I N 3.632 124.142 120.570 -0.100 0.000 2.260 374 I HA 0.224 4.394 4.170 0.000 0.000 0.297 374 I C 0.386 176.482 176.117 -0.035 0.000 1.143 374 I CA -0.460 60.789 61.300 -0.086 0.000 1.271 374 I CB 0.461 38.458 38.000 -0.006 0.000 1.461 374 I HN 0.251 nan 8.210 nan 0.000 0.530 375 D N 3.220 123.585 120.400 -0.057 0.000 2.469 375 D HA 0.114 4.754 4.640 0.000 0.000 0.213 375 D C 1.306 177.582 176.300 -0.040 0.000 1.135 375 D CA 0.171 54.150 54.000 -0.035 0.000 0.834 375 D CB 0.653 41.429 40.800 -0.039 0.000 1.009 375 D HN 0.561 nan 8.370 nan 0.000 0.507 376 G N 0.571 109.338 108.800 -0.055 0.000 2.189 376 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 376 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 376 G C 0.607 175.452 174.900 -0.092 0.000 0.975 376 G CA 1.053 46.111 45.100 -0.071 0.000 0.644 376 G HN 0.838 nan 8.290 nan 0.000 0.537 377 T N -2.207 112.296 114.554 -0.086 0.000 2.849 377 T HA 0.618 4.968 4.350 0.000 0.000 0.276 377 T C 1.907 176.546 174.700 -0.102 0.000 0.971 377 T CA 0.898 62.947 62.100 -0.086 0.000 0.949 377 T CB 1.218 70.045 68.868 -0.068 0.000 1.093 377 T HN 1.105 nan 8.240 nan 0.000 0.545 378 S N -0.235 115.409 115.700 -0.093 0.000 2.500 378 S HA -0.095 4.375 4.470 0.000 0.000 0.239 378 S C 1.161 175.704 174.600 -0.095 0.000 0.989 378 S CA 0.885 59.027 58.200 -0.097 0.000 0.951 378 S CB -0.949 62.202 63.200 -0.081 0.000 0.759 378 S HN 0.786 nan 8.310 nan 0.000 0.523 379 N N 0.967 119.613 118.700 -0.090 0.000 2.280 379 N HA 0.205 4.945 4.740 0.000 0.000 0.192 379 N C -0.041 175.393 175.510 -0.126 0.000 1.109 379 N CA -0.083 52.911 53.050 -0.094 0.000 0.855 379 N CB 0.398 38.841 38.487 -0.073 0.000 0.974 379 N HN 0.208 nan 8.380 nan 0.000 0.482 380 S N 1.111 116.729 115.700 -0.137 0.000 2.558 380 S HA 0.052 4.522 4.470 0.000 0.000 0.288 380 S C 0.182 174.641 174.600 -0.236 0.000 1.318 380 S CA -0.443 57.657 58.200 -0.168 0.000 1.056 380 S CB 0.199 63.315 63.200 -0.141 0.000 0.853 380 S HN 0.191 nan 8.310 nan 0.000 0.505 381 N N 1.819 120.301 118.700 -0.364 0.000 2.424 381 N HA 0.445 5.185 4.740 0.000 0.000 0.257 381 N C -0.877 174.445 175.510 -0.313 0.000 1.250 381 N CA -0.251 52.464 53.050 -0.558 0.000 0.946 381 N CB 1.089 38.753 38.487 -1.371 0.000 1.175 381 N HN 0.357 nan 8.380 nan 0.000 0.477 382 V N 0.551 120.374 119.914 -0.152 0.000 2.932 382 V HA 0.407 4.527 4.120 0.000 0.000 0.307 382 V C -0.686 175.590 176.094 0.304 0.000 1.147 382 V CA -0.771 61.594 62.300 0.109 0.000 0.951 382 V CB 2.409 34.278 31.823 0.077 0.000 1.031 382 V HN 0.293 nan 8.190 nan 0.000 0.426 383 V N 3.381 123.512 119.914 0.361 0.000 2.577 383 V HA 0.536 4.656 4.120 0.000 0.000 0.303 383 V C -0.783 175.595 176.094 0.472 0.000 1.042 383 V CA -0.556 61.941 62.300 0.327 0.000 0.872 383 V CB 1.900 33.874 31.823 0.252 0.000 0.998 383 V HN 0.924 nan 8.190 nan 0.000 0.423 384 H N 2.496 121.693 119.070 0.211 0.000 2.492 384 H HA 0.753 5.309 4.556 0.000 0.000 0.345 384 H C -0.185 175.109 175.328 -0.057 0.000 1.136 384 H CA -0.765 55.368 56.048 0.143 0.000 1.202 384 H CB 2.311 32.296 29.762 0.372 0.000 1.524 384 H HN 0.753 nan 8.280 nan 0.000 0.506 385 A N 4.174 126.935 122.820 -0.098 0.000 2.893 385 A HA 0.272 4.592 4.320 0.000 0.000 0.333 385 A C -2.231 175.207 177.584 -0.243 0.000 1.152 385 A CA -1.383 50.561 52.037 -0.155 0.000 0.782 385 A CB 0.382 19.290 19.000 -0.153 0.000 1.108 385 A HN 0.484 nan 8.150 nan 0.000 0.469 386 P HA -0.207 nan 4.420 nan 0.000 0.216 386 P C 1.735 178.981 177.300 -0.089 0.000 1.150 386 P CA 2.065 65.107 63.100 -0.097 0.000 0.843 386 P CB 0.306 32.058 31.700 0.087 0.000 0.787 387 A N -0.853 121.905 122.820 -0.104 0.000 2.019 387 A HA -0.100 4.220 4.320 0.000 0.000 0.219 387 A C 1.954 179.465 177.584 -0.122 0.000 1.164 387 A CA 1.208 53.179 52.037 -0.110 0.000 0.644 387 A CB -1.371 17.511 19.000 -0.196 0.000 0.805 387 A HN 0.179 nan 8.150 nan 0.000 0.449 388 L N -1.287 119.842 121.223 -0.156 0.000 2.607 388 L HA 0.233 4.573 4.340 0.000 0.000 0.228 388 L C 1.496 178.274 176.870 -0.153 0.000 1.123 388 L CA 0.350 55.104 54.840 -0.143 0.000 0.890 388 L CB -0.275 41.694 42.059 -0.150 0.000 1.103 388 L HN 0.509 nan 8.230 nan 0.000 0.468 389 G N 1.245 109.935 108.800 -0.184 0.000 2.249 389 G HA2 -0.339 3.621 3.960 0.000 0.000 0.273 389 G HA3 -0.339 3.621 3.960 0.000 0.000 0.273 389 G C 0.081 174.770 174.900 -0.352 0.000 1.036 389 G CA 0.408 45.407 45.100 -0.168 0.000 0.824 389 G HN 0.499 nan 8.290 nan 0.000 0.504 390 Q N -0.553 118.877 119.800 -0.617 0.000 2.333 390 Q HA 0.662 5.003 4.340 0.000 0.000 0.268 390 Q C -1.211 174.349 176.000 -0.734 0.000 1.007 390 Q CA -1.026 54.492 55.803 -0.474 0.000 0.810 390 Q CB 0.921 29.519 28.738 -0.234 0.000 1.264 390 Q HN 0.319 nan 8.270 nan 0.000 0.452 391 Y N 4.225 124.476 120.300 -0.082 0.000 2.326 391 Y HA 0.468 5.018 4.550 0.000 0.000 0.329 391 Y C -0.512 175.457 175.900 0.114 0.000 0.973 391 Y CA -0.713 57.319 58.100 -0.113 0.000 1.162 391 Y CB 1.294 39.526 38.460 -0.381 0.000 1.147 391 Y HN 0.502 nan 8.280 nan 0.000 0.456 392 I N 3.802 124.597 120.570 0.376 0.000 2.464 392 I HA 0.674 4.845 4.170 0.000 0.000 0.277 392 I C 0.273 176.595 176.117 0.341 0.000 1.040 392 I CA -0.464 61.020 61.300 0.307 0.000 1.153 392 I CB 1.085 39.214 38.000 0.216 0.000 1.274 392 I HN 0.799 nan 8.210 nan 0.000 0.469 393 G N 3.666 112.670 108.800 0.340 0.000 2.675 393 G HA2 0.016 3.977 3.960 0.000 0.000 0.686 393 G HA3 0.016 3.977 3.960 0.000 0.000 0.686 393 G C -0.887 174.089 174.900 0.126 0.000 1.215 393 G CA -0.386 44.832 45.100 0.198 0.000 0.777 393 G HN 0.671 nan 8.290 nan 0.000 0.638 394 S N 0.879 116.513 115.700 -0.110 0.000 2.572 394 S HA 0.612 5.082 4.470 0.000 0.000 0.274 394 S C 1.164 175.595 174.600 -0.283 0.000 1.150 394 S CA 0.030 58.016 58.200 -0.357 0.000 0.944 394 S CB 1.429 64.146 63.200 -0.806 0.000 1.071 394 S HN 0.742 nan 8.310 nan 0.000 0.479 395 M N 3.035 122.465 119.600 -0.283 0.000 2.562 395 M HA 0.017 4.497 4.480 0.000 0.000 0.257 395 M C 1.803 177.973 176.300 -0.217 0.000 1.099 395 M CA 0.850 56.016 55.300 -0.223 0.000 1.099 395 M CB -0.200 32.274 32.600 -0.209 0.000 1.427 395 M HN 0.770 nan 8.290 nan 0.000 0.489 396 S N -1.026 114.511 115.700 -0.272 0.000 2.548 396 S HA 0.265 4.735 4.470 0.000 0.000 0.215 396 S C 1.562 176.024 174.600 -0.231 0.000 0.976 396 S CA 0.372 58.426 58.200 -0.243 0.000 0.908 396 S CB 0.069 63.102 63.200 -0.277 0.000 0.781 396 S HN 0.616 nan 8.310 nan 0.000 0.519 397 G N 1.972 110.621 108.800 -0.252 0.000 2.148 397 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 397 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 397 G C 0.003 174.744 174.900 -0.265 0.000 0.981 397 G CA 0.295 45.267 45.100 -0.213 0.000 0.670 397 G HN 1.027 nan 8.290 nan 0.000 0.528 398 R N -2.118 118.148 120.500 -0.390 0.000 2.733 398 R HA 0.748 5.088 4.340 0.000 0.000 0.272 398 R C -1.599 174.299 176.300 -0.670 0.000 1.029 398 R CA -1.212 54.623 56.100 -0.443 0.000 0.888 398 R CB 0.623 30.745 30.300 -0.297 0.000 1.251 398 R HN 0.169 nan 8.270 nan 0.000 0.464 399 F N 0.679 120.358 119.950 -0.453 0.000 2.482 399 F HA 0.412 4.939 4.527 0.000 0.000 0.331 399 F C -0.366 175.170 175.800 -0.441 0.000 1.115 399 F CA -0.392 57.317 58.000 -0.485 0.000 0.955 399 F CB 2.219 40.995 39.000 -0.373 0.000 1.136 399 F HN 0.635 nan 8.300 nan 0.000 0.452 400 E N 2.865 122.788 120.200 -0.463 0.000 2.308 400 E HA 0.417 4.767 4.350 0.000 0.000 0.275 400 E C -2.049 174.351 176.600 -0.332 0.000 0.890 400 E CA -0.921 55.356 56.400 -0.205 0.000 0.754 400 E CB 2.020 31.650 29.700 -0.117 0.000 1.207 400 E HN 0.494 nan 8.360 nan 0.000 0.426 401 W N 2.808 124.133 121.300 0.040 0.000 2.736 401 W HA 0.467 5.127 4.660 0.000 0.000 0.335 401 W C -0.105 176.424 176.519 0.017 0.000 1.059 401 W CA -0.866 56.495 57.345 0.027 0.000 1.226 401 W CB 2.330 31.807 29.460 0.029 0.000 1.416 401 W HN 0.689 nan 8.180 nan 0.000 0.505 402 R N 1.453 122.077 120.500 0.207 0.000 2.673 402 R HA 0.427 4.767 4.340 0.000 0.000 0.281 402 R C 0.191 176.560 176.300 0.115 0.000 0.991 402 R CA -0.820 55.362 56.100 0.136 0.000 0.896 402 R CB 1.404 31.750 30.300 0.076 0.000 1.201 402 R HN 0.245 nan 8.270 nan 0.000 0.457 403 I N 1.019 121.642 120.570 0.088 0.000 2.394 403 I HA -0.127 4.043 4.170 0.000 0.000 0.251 403 I C 0.679 176.826 176.117 0.051 0.000 1.136 403 I CA 1.372 62.712 61.300 0.067 0.000 1.425 403 I CB -1.312 36.716 38.000 0.046 0.000 1.079 403 I HN 0.757 nan 8.210 nan 0.000 0.425 404 K N -1.107 119.319 120.400 0.044 0.000 2.555 404 K HA 0.385 4.705 4.320 0.000 0.000 0.279 404 K C -0.578 176.037 176.600 0.026 0.000 0.986 404 K CA -0.685 55.621 56.287 0.031 0.000 0.880 404 K CB 1.296 33.811 32.500 0.025 0.000 1.474 404 K HN -0.292 nan 8.250 nan 0.000 0.433 405 S N 1.394 117.105 115.700 0.018 0.000 2.552 405 S HA 0.214 4.685 4.470 0.000 0.000 0.289 405 S C -0.020 174.587 174.600 0.012 0.000 1.304 405 S CA 0.060 58.267 58.200 0.012 0.000 1.063 405 S CB -0.419 62.785 63.200 0.007 0.000 0.848 405 S HN 0.576 nan 8.310 nan 0.000 0.499 406 M N 0.548 120.154 119.600 0.010 0.000 2.694 406 M HA 0.504 4.985 4.480 0.000 0.000 0.276 406 M C -0.683 175.620 176.300 0.006 0.000 1.167 406 M CA -0.958 54.348 55.300 0.010 0.000 0.849 406 M CB 1.686 34.296 32.600 0.016 0.000 1.705 406 M HN 0.467 nan 8.290 nan 0.000 0.504 407 S N 1.543 117.247 115.700 0.005 0.000 2.672 407 S HA 0.864 5.334 4.470 0.000 0.000 0.276 407 S C -0.704 173.899 174.600 0.005 0.000 1.207 407 S CA -0.746 57.456 58.200 0.003 0.000 1.002 407 S CB 1.240 64.441 63.200 0.001 0.000 0.998 407 S HN 0.725 nan 8.310 nan 0.000 0.542 408 L N 1.898 123.123 121.223 0.003 0.000 2.346 408 L HA 0.548 4.888 4.340 0.000 0.000 0.274 408 L C -2.027 174.845 176.870 0.003 0.000 1.007 408 L CA -2.208 52.635 54.840 0.005 0.000 0.818 408 L CB 1.803 43.865 42.059 0.005 0.000 1.284 408 L HN 0.641 nan 8.230 nan 0.000 0.424 409 P HA 0.106 nan 4.420 nan 0.000 0.271 409 P C -0.490 176.810 177.300 0.001 0.000 1.216 409 P CA -0.342 62.760 63.100 0.003 0.000 0.776 409 P CB 1.042 32.745 31.700 0.005 0.000 0.881 410 S N 0.550 116.250 115.700 -0.001 0.000 2.603 410 S HA 0.445 4.915 4.470 0.000 0.000 0.268 410 S C 1.146 175.745 174.600 -0.002 0.000 1.317 410 S CA 0.151 58.349 58.200 -0.003 0.000 1.012 410 S CB 0.303 63.500 63.200 -0.005 0.000 0.926 410 S HN 1.026 nan 8.310 nan 0.000 0.539 411 G N 0.232 109.030 108.800 -0.003 0.000 2.160 411 G HA2 -0.212 3.749 3.960 0.000 0.000 0.251 411 G HA3 -0.212 3.749 3.960 0.000 0.000 0.251 411 G C 0.310 175.211 174.900 0.002 0.000 1.008 411 G CA 0.235 45.334 45.100 -0.002 0.000 0.724 411 G HN 0.936 nan 8.290 nan 0.000 0.514 412 V N -0.171 119.745 119.914 0.003 0.000 2.735 412 V HA 0.369 4.489 4.120 0.000 0.000 0.234 412 V C 1.747 177.845 176.094 0.008 0.000 1.121 412 V CA 0.897 63.202 62.300 0.007 0.000 1.160 412 V CB -0.226 31.603 31.823 0.010 0.000 0.908 412 V HN 0.325 nan 8.190 nan 0.000 0.495 413 L N 1.729 122.956 121.223 0.007 0.000 2.417 413 L HA 0.457 4.797 4.340 0.000 0.000 0.268 413 L C 0.417 177.286 176.870 -0.002 0.000 1.158 413 L CA 0.296 55.141 54.840 0.007 0.000 0.819 413 L CB 1.038 43.101 42.059 0.008 0.000 1.112 413 L HN 0.504 nan 8.230 nan 0.000 0.458 414 T N -2.979 111.573 114.554 -0.003 0.000 2.773 414 T HA 0.203 4.553 4.350 0.000 0.000 0.278 414 T C 0.956 175.644 174.700 -0.019 0.000 1.011 414 T CA -0.033 62.061 62.100 -0.011 0.000 1.014 414 T CB 1.371 70.235 68.868 -0.006 0.000 1.293 414 T HN 0.573 nan 8.240 nan 0.000 0.554 415 S N -0.044 115.641 115.700 -0.026 0.000 2.469 415 S HA -0.009 4.461 4.470 0.000 0.000 0.238 415 S C 2.223 176.804 174.600 -0.031 0.000 0.998 415 S CA 0.744 58.921 58.200 -0.038 0.000 0.957 415 S CB -1.122 62.055 63.200 -0.038 0.000 0.764 415 S HN 1.070 nan 8.310 nan 0.000 0.514 416 A N 1.874 124.687 122.820 -0.013 0.000 2.014 416 A HA 0.023 4.343 4.320 0.000 0.000 0.218 416 A C 1.055 178.648 177.584 0.016 0.000 1.163 416 A CA 0.817 52.855 52.037 0.002 0.000 0.652 416 A CB -0.410 18.596 19.000 0.010 0.000 0.808 416 A HN 0.540 nan 8.150 nan 0.000 0.449 417 D N 0.411 120.818 120.400 0.011 0.000 2.545 417 D HA 0.139 4.780 4.640 0.000 0.000 0.227 417 D C 0.384 176.679 176.300 -0.009 0.000 1.150 417 D CA 0.157 54.176 54.000 0.032 0.000 1.046 417 D CB 0.542 41.361 40.800 0.032 0.000 1.098 417 D HN 0.393 nan 8.370 nan 0.000 0.502 418 K N 0.566 120.951 120.400 -0.026 0.000 2.418 418 K HA -0.007 4.313 4.320 0.000 0.000 0.195 418 K C -0.212 176.064 176.600 -0.539 0.000 1.035 418 K CA 0.574 56.717 56.287 -0.241 0.000 1.003 418 K CB 0.407 32.777 32.500 -0.217 0.000 0.793 418 K HN 0.304 nan 8.250 nan 0.000 0.494 419 Y N 0.339 120.730 120.300 0.152 0.000 2.373 419 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 419 Y C -0.612 175.416 175.900 0.213 0.000 0.979 419 Y CA -1.070 57.178 58.100 0.246 0.000 1.080 419 Y CB 1.701 40.304 38.460 0.238 0.000 1.190 419 Y HN -0.284 nan 8.280 nan 0.000 0.446 420 R N 3.790 124.519 120.500 0.382 0.000 2.502 420 R HA 0.652 4.992 4.340 0.000 0.000 0.300 420 R C -1.342 175.184 176.300 0.376 0.000 0.984 420 R CA -0.719 55.545 56.100 0.274 0.000 0.882 420 R CB 2.006 32.394 30.300 0.147 0.000 1.180 420 R HN 0.675 nan 8.270 nan 0.000 0.444 421 M N 5.129 124.877 119.600 0.247 0.000 2.046 421 M HA 0.413 4.893 4.480 0.000 0.000 0.309 421 M C -1.119 175.255 176.300 0.124 0.000 0.935 421 M CA -0.364 55.053 55.300 0.195 0.000 0.915 421 M CB 1.272 33.903 32.600 0.051 0.000 1.474 421 M HN 0.310 nan 8.290 nan 0.000 0.415 422 L N 1.806 123.110 121.223 0.136 0.000 2.333 422 L HA 1.082 5.422 4.340 0.000 0.000 0.269 422 L C 0.311 177.222 176.870 0.070 0.000 1.010 422 L CA -0.811 54.083 54.840 0.089 0.000 0.818 422 L CB 2.206 44.316 42.059 0.085 0.000 1.306 422 L HN 0.776 nan 8.230 nan 0.000 0.430 423 G N 0.320 109.149 108.800 0.048 0.000 2.495 423 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 423 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 423 G C -2.191 172.725 174.900 0.027 0.000 1.397 423 G CA -0.543 44.579 45.100 0.037 0.000 0.790 423 G HN 0.469 nan 8.290 nan 0.000 0.486 424 D N -0.949 119.463 120.400 0.022 0.000 2.487 424 D HA 0.667 5.307 4.640 0.000 0.000 0.262 424 D C 1.196 177.504 176.300 0.013 0.000 1.130 424 D CA 0.998 55.008 54.000 0.016 0.000 1.038 424 D CB 0.983 41.792 40.800 0.014 0.000 1.142 424 D HN 1.222 nan 8.370 nan 0.000 0.575 425 G N -0.129 108.677 108.800 0.011 0.000 2.582 425 G HA2 -0.030 3.930 3.960 0.000 0.000 0.288 425 G HA3 -0.030 3.930 3.960 0.000 0.000 0.288 425 G C 0.033 174.938 174.900 0.008 0.000 1.247 425 G CA -0.002 45.102 45.100 0.008 0.000 0.972 425 G HN 0.926 nan 8.290 nan 0.000 0.557 426 A N -0.845 121.978 122.820 0.005 0.000 2.409 426 A HA 0.606 4.926 4.320 0.000 0.000 0.267 426 A C 0.048 177.634 177.584 0.004 0.000 1.127 426 A CA 0.450 52.489 52.037 0.004 0.000 0.795 426 A CB 0.879 19.879 19.000 0.001 0.000 1.061 426 A HN 1.742 nan 8.150 nan 0.000 0.502 427 V N 2.761 122.677 119.914 0.004 0.000 2.443 427 V HA 0.541 4.661 4.120 0.000 0.000 0.293 427 V C 0.095 176.188 176.094 -0.003 0.000 1.021 427 V CA -0.332 61.970 62.300 0.003 0.000 0.848 427 V CB 1.476 33.305 31.823 0.011 0.000 0.998 427 V HN 0.914 nan 8.190 nan 0.000 0.424 428 S N 4.954 120.648 115.700 -0.011 0.000 2.502 428 S HA 0.715 5.185 4.470 0.000 0.000 0.304 428 S C -1.072 173.509 174.600 -0.031 0.000 1.097 428 S CA -0.543 57.647 58.200 -0.018 0.000 1.045 428 S CB 1.394 64.583 63.200 -0.017 0.000 1.019 428 S HN 0.663 nan 8.310 nan 0.000 0.481 429 L N 5.708 126.909 121.223 -0.036 0.000 2.255 429 L HA 0.796 5.136 4.340 0.000 0.000 0.289 429 L C -0.093 176.745 176.870 -0.052 0.000 1.046 429 L CA -0.193 54.614 54.840 -0.056 0.000 0.816 429 L CB 0.453 42.477 42.059 -0.059 0.000 1.197 429 L HN 0.722 nan 8.230 nan 0.000 0.427 430 A N 5.402 128.187 122.820 -0.058 0.000 2.274 430 A HA 0.722 5.042 4.320 0.000 0.000 0.309 430 A C -0.870 176.680 177.584 -0.058 0.000 1.226 430 A CA -0.483 51.524 52.037 -0.050 0.000 0.853 430 A CB 0.800 19.774 19.000 -0.044 0.000 1.146 430 A HN 0.553 nan 8.150 nan 0.000 0.518 431 V N 2.710 122.593 119.914 -0.052 0.000 2.444 431 V HA 0.825 4.945 4.120 0.000 0.000 0.294 431 V C 0.708 176.774 176.094 -0.047 0.000 1.022 431 V CA 0.710 62.977 62.300 -0.055 0.000 0.850 431 V CB 0.683 32.473 31.823 -0.054 0.000 0.992 431 V HN 1.831 nan 8.190 nan 0.000 0.426 432 G N 3.156 111.928 108.800 -0.046 0.000 2.240 432 G HA2 0.513 4.473 3.960 0.000 0.000 0.199 432 G HA3 0.513 4.473 3.960 0.000 0.000 0.199 432 G C 0.473 175.351 174.900 -0.037 0.000 1.342 432 G CA 0.171 45.246 45.100 -0.041 0.000 1.145 432 G HN 1.860 nan 8.290 nan 0.000 0.477 433 G N -1.427 107.353 108.800 -0.033 0.000 2.192 433 G HA2 0.372 4.333 3.960 0.000 0.000 0.193 433 G HA3 0.372 4.333 3.960 0.000 0.000 0.193 433 G C 1.263 176.146 174.900 -0.027 0.000 0.999 433 G CA 1.152 46.235 45.100 -0.029 0.000 0.659 433 G HN 2.166 nan 8.290 nan 0.000 0.503 434 G N -0.638 108.145 108.800 -0.029 0.000 3.341 434 G HA2 0.601 4.561 3.960 0.000 0.000 0.177 434 G HA3 0.601 4.561 3.960 0.000 0.000 0.177 434 G C 1.240 176.122 174.900 -0.029 0.000 1.236 434 G CA 1.258 46.341 45.100 -0.028 0.000 0.888 434 G HN 1.009 nan 8.290 nan 0.000 0.644 435 T N -2.250 112.286 114.554 -0.031 0.000 3.023 435 T HA 0.321 4.671 4.350 0.000 0.000 0.249 435 T C 0.904 175.582 174.700 -0.037 0.000 1.050 435 T CA 1.057 63.138 62.100 -0.032 0.000 1.088 435 T CB -0.096 68.754 68.868 -0.030 0.000 0.946 435 T HN 1.114 nan 8.240 nan 0.000 0.480 436 S N -0.023 115.652 115.700 -0.041 0.000 2.556 436 S HA 0.749 5.219 4.470 0.000 0.000 0.271 436 S C -1.298 173.274 174.600 -0.047 0.000 1.135 436 S CA -0.768 57.404 58.200 -0.047 0.000 0.858 436 S CB 2.225 65.394 63.200 -0.053 0.000 1.114 436 S HN 0.205 nan 8.310 nan 0.000 0.468 437 S N 1.323 116.994 115.700 -0.049 0.000 2.540 437 S HA 0.804 5.274 4.470 0.000 0.000 0.275 437 S C -1.316 173.256 174.600 -0.048 0.000 1.123 437 S CA -0.897 57.275 58.200 -0.047 0.000 0.907 437 S CB 1.730 64.904 63.200 -0.043 0.000 1.081 437 S HN 0.954 nan 8.310 nan 0.000 0.476 438 Q N -0.218 119.555 119.800 -0.045 0.000 2.575 438 Q HA 0.723 5.063 4.340 0.000 0.000 0.290 438 Q C -2.038 173.943 176.000 -0.032 0.000 0.963 438 Q CA -1.041 54.738 55.803 -0.040 0.000 0.783 438 Q CB 1.172 29.885 28.738 -0.043 0.000 1.467 438 Q HN 0.386 nan 8.270 nan 0.000 0.402 439 V N 1.597 121.498 119.914 -0.020 0.000 2.398 439 V HA 0.505 4.625 4.120 0.000 0.000 0.286 439 V C -0.337 175.764 176.094 0.011 0.000 1.026 439 V CA -0.579 61.717 62.300 -0.007 0.000 0.868 439 V CB 1.353 33.175 31.823 -0.002 0.000 0.982 439 V HN 0.692 nan 8.190 nan 0.000 0.443 440 R N 5.451 125.968 120.500 0.028 0.000 2.246 440 R HA 0.550 4.890 4.340 0.000 0.000 0.332 440 R C -1.276 175.114 176.300 0.151 0.000 0.974 440 R CA -0.572 55.565 56.100 0.061 0.000 0.837 440 R CB 0.759 31.069 30.300 0.017 0.000 1.145 440 R HN 0.678 nan 8.270 nan 0.000 0.467 441 L N 6.516 127.823 121.223 0.140 0.000 2.292 441 L HA 0.520 4.860 4.340 0.000 0.000 0.284 441 L C -0.419 176.599 176.870 0.247 0.000 1.065 441 L CA -0.689 54.244 54.840 0.155 0.000 0.806 441 L CB 0.739 42.844 42.059 0.077 0.000 1.175 441 L HN 0.578 nan 8.230 nan 0.000 0.431 442 F N 0.496 120.452 119.950 0.009 0.000 2.668 442 F HA 0.828 5.355 4.527 0.000 0.000 0.309 442 F C -0.539 175.272 175.800 0.019 0.000 1.117 442 F CA -0.776 57.231 58.000 0.012 0.000 0.951 442 F CB 1.524 40.528 39.000 0.007 0.000 1.323 442 F HN 0.422 nan 8.300 nan 0.000 0.451 443 T N -2.021 112.519 114.554 -0.023 0.000 2.888 443 T HA 0.399 4.749 4.350 0.000 0.000 0.288 443 T C 0.651 175.363 174.700 0.020 0.000 1.063 443 T CA -0.128 61.903 62.100 -0.115 0.000 1.010 443 T CB 1.049 69.893 68.868 -0.040 0.000 1.214 443 T HN 1.090 nan 8.240 nan 0.000 0.533 444 S N 0.083 115.777 115.700 -0.009 0.000 2.442 444 S HA -0.146 4.324 4.470 0.000 0.000 0.236 444 S C 1.308 175.950 174.600 0.069 0.000 1.007 444 S CA 1.283 59.510 58.200 0.045 0.000 0.965 444 S CB -0.880 62.331 63.200 0.018 0.000 0.773 444 S HN 0.879 nan 8.310 nan 0.000 0.504 445 D N 0.521 120.956 120.400 0.058 0.000 2.363 445 D HA 0.205 4.846 4.640 0.000 0.000 0.226 445 D C 1.463 177.806 176.300 0.073 0.000 1.020 445 D CA 0.716 54.750 54.000 0.056 0.000 0.892 445 D CB -0.761 40.064 40.800 0.041 0.000 0.900 445 D HN 0.637 nan 8.370 nan 0.000 0.531 446 G N -0.588 108.279 108.800 0.111 0.000 2.176 446 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 446 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 446 G C 0.374 175.342 174.900 0.114 0.000 0.986 446 G CA 0.204 45.374 45.100 0.117 0.000 0.643 446 G HN 0.446 nan 8.290 nan 0.000 0.522 447 T N 1.189 115.808 114.554 0.110 0.000 2.888 447 T HA 0.493 4.843 4.350 0.000 0.000 0.301 447 T C 0.238 175.023 174.700 0.142 0.000 1.001 447 T CA 1.165 63.324 62.100 0.098 0.000 1.147 447 T CB 1.546 70.459 68.868 0.074 0.000 0.931 447 T HN 0.698 nan 8.240 nan 0.000 0.541 448 S N 2.805 118.573 115.700 0.114 0.000 2.547 448 S HA 0.683 5.153 4.470 0.000 0.000 0.281 448 S C -1.249 173.404 174.600 0.089 0.000 1.118 448 S CA -0.996 57.281 58.200 0.127 0.000 0.947 448 S CB 0.674 63.919 63.200 0.075 0.000 1.053 448 S HN 0.522 nan 8.310 nan 0.000 0.482 449 R N 2.070 122.625 120.500 0.092 0.000 2.673 449 R HA 0.551 4.892 4.340 0.000 0.000 0.281 449 R C -0.953 175.382 176.300 0.058 0.000 0.991 449 R CA -0.604 55.537 56.100 0.068 0.000 0.896 449 R CB 1.562 31.903 30.300 0.067 0.000 1.201 449 R HN 0.849 nan 8.270 nan 0.000 0.457 450 T N -2.146 112.431 114.554 0.039 0.000 2.887 450 T HA 0.572 4.923 4.350 0.000 0.000 0.288 450 T C -0.222 174.484 174.700 0.010 0.000 1.021 450 T CA -0.758 61.353 62.100 0.019 0.000 1.000 450 T CB 1.924 70.790 68.868 -0.005 0.000 1.034 450 T HN 0.125 nan 8.240 nan 0.000 0.467 451 V N 3.288 123.203 119.914 0.003 0.000 2.328 451 V HA 0.636 4.756 4.120 0.000 0.000 0.278 451 V C 0.268 176.345 176.094 -0.027 0.000 1.021 451 V CA -0.534 61.761 62.300 -0.008 0.000 0.838 451 V CB 0.563 32.387 31.823 0.001 0.000 0.999 451 V HN 1.210 nan 8.190 nan 0.000 0.447 452 S N 5.279 120.950 115.700 -0.049 0.000 2.599 452 S HA 0.822 5.292 4.470 0.000 0.000 0.294 452 S C -1.069 173.487 174.600 -0.073 0.000 1.094 452 S CA -0.856 57.305 58.200 -0.065 0.000 0.931 452 S CB 2.208 65.356 63.200 -0.087 0.000 1.093 452 S HN 0.508 nan 8.310 nan 0.000 0.488 453 L N 2.046 123.228 121.223 -0.068 0.000 2.277 453 L HA 0.669 5.009 4.340 0.000 0.000 0.284 453 L C -0.917 175.906 176.870 -0.077 0.000 1.028 453 L CA 0.322 55.122 54.840 -0.067 0.000 0.835 453 L CB 0.719 42.748 42.059 -0.050 0.000 1.215 453 L HN 0.919 nan 8.230 nan 0.000 0.425 454 T N 4.075 118.571 114.554 -0.098 0.000 2.881 454 T HA 0.364 4.714 4.350 0.000 0.000 0.291 454 T C 0.037 174.679 174.700 -0.097 0.000 0.990 454 T CA -0.468 61.565 62.100 -0.111 0.000 0.976 454 T CB 0.972 69.735 68.868 -0.174 0.000 0.970 454 T HN 0.557 nan 8.240 nan 0.000 0.438 455 N N 1.943 120.600 118.700 -0.072 0.000 2.708 455 N HA -0.236 4.504 4.740 0.000 0.000 0.249 455 N C 1.111 176.593 175.510 -0.047 0.000 1.097 455 N CA 1.709 54.727 53.050 -0.054 0.000 0.710 455 N CB -1.300 37.155 38.487 -0.053 0.000 1.032 455 N HN 1.346 nan 8.380 nan 0.000 0.551 456 G N -1.662 107.109 108.800 -0.048 0.000 2.176 456 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 456 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 456 G C -0.156 174.720 174.900 -0.040 0.000 0.979 456 G CA 0.364 45.441 45.100 -0.039 0.000 0.641 456 G HN 0.528 nan 8.290 nan 0.000 0.530 457 N N -0.509 118.160 118.700 -0.052 0.000 2.240 457 N HA 0.522 5.262 4.740 0.000 0.000 0.302 457 N C -0.025 175.447 175.510 -0.064 0.000 1.106 457 N CA -0.479 52.541 53.050 -0.049 0.000 0.778 457 N CB 2.311 40.770 38.487 -0.046 0.000 1.431 457 N HN 0.034 nan 8.380 nan 0.000 0.479 458 V N 1.946 121.831 119.914 -0.048 0.000 2.585 458 V HA 0.138 4.259 4.120 0.000 0.000 0.296 458 V C 0.659 176.713 176.094 -0.066 0.000 1.035 458 V CA 0.220 62.490 62.300 -0.051 0.000 1.084 458 V CB -0.046 31.759 31.823 -0.029 0.000 0.953 458 V HN 0.440 nan 8.190 nan 0.000 0.483 459 R N 4.907 125.349 120.500 -0.097 0.000 2.599 459 R HA 0.697 5.037 4.340 0.000 0.000 0.295 459 R C -1.387 174.887 176.300 -0.043 0.000 0.963 459 R CA -0.777 55.256 56.100 -0.112 0.000 0.883 459 R CB 1.901 31.994 30.300 -0.344 0.000 1.171 459 R HN 0.568 nan 8.270 nan 0.000 0.450 460 L N 1.820 123.057 121.223 0.023 0.000 2.319 460 L HA 0.381 4.721 4.340 0.000 0.000 0.281 460 L C -0.143 176.770 176.870 0.071 0.000 1.005 460 L CA -0.740 54.123 54.840 0.038 0.000 0.828 460 L CB 1.979 44.062 42.059 0.040 0.000 1.227 460 L HN 0.555 nan 8.230 nan 0.000 0.415 461 S N 0.667 116.407 115.700 0.066 0.000 2.537 461 S HA 0.082 4.552 4.470 0.000 0.000 0.286 461 S C 1.163 175.800 174.600 0.062 0.000 1.299 461 S CA -0.096 58.154 58.200 0.084 0.000 1.067 461 S CB 0.953 64.195 63.200 0.070 0.000 0.864 461 S HN 0.820 nan 8.310 nan 0.000 0.494 462 T N -1.108 113.467 114.554 0.035 0.000 3.001 462 T HA 0.310 4.660 4.350 0.000 0.000 0.251 462 T C 0.619 175.367 174.700 0.081 0.000 1.040 462 T CA 0.287 62.412 62.100 0.043 0.000 0.985 462 T CB -0.042 68.769 68.868 -0.094 0.000 1.011 462 T HN 0.660 nan 8.240 nan 0.000 0.509 463 S N 0.414 116.150 115.700 0.060 0.000 2.714 463 S HA 0.414 4.884 4.470 0.000 0.000 0.280 463 S C 1.134 175.768 174.600 0.056 0.000 1.200 463 S CA 0.064 58.301 58.200 0.062 0.000 0.900 463 S CB 0.739 63.975 63.200 0.061 0.000 1.235 463 S HN 0.296 nan 8.310 nan 0.000 0.512 464 S N 0.441 116.171 115.700 0.050 0.000 2.400 464 S HA -0.082 4.388 4.470 0.000 0.000 0.232 464 S C 1.538 176.168 174.600 0.050 0.000 1.025 464 S CA 1.992 60.220 58.200 0.047 0.000 0.993 464 S CB -1.297 61.926 63.200 0.038 0.000 0.808 464 S HN 1.486 nan 8.310 nan 0.000 0.478 465 T N -3.017 111.565 114.554 0.047 0.000 2.954 465 T HA 0.451 4.802 4.350 0.000 0.000 0.252 465 T C 0.863 175.597 174.700 0.056 0.000 0.983 465 T CA 0.169 62.302 62.100 0.055 0.000 0.941 465 T CB -0.048 68.838 68.868 0.031 0.000 1.141 465 T HN 0.467 nan 8.240 nan 0.000 0.500 466 G N 1.040 109.843 108.800 0.004 0.000 2.477 466 G HA2 0.610 4.570 3.960 0.000 0.000 0.304 466 G HA3 0.610 4.570 3.960 0.000 0.000 0.304 466 G C -1.109 173.756 174.900 -0.058 0.000 1.175 466 G CA -0.992 44.029 45.100 -0.131 0.000 0.907 466 G HN 0.598 nan 8.290 nan 0.000 0.509 467 Y N -1.917 118.301 120.300 -0.136 0.000 2.656 467 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 467 Y C -1.240 174.535 175.900 -0.208 0.000 1.179 467 Y CA -1.738 56.276 58.100 -0.143 0.000 1.050 467 Y CB 1.021 39.432 38.460 -0.082 0.000 1.308 467 Y HN 0.443 nan 8.280 nan 0.000 0.456 468 L N 2.710 123.963 121.223 0.049 0.000 2.289 468 L HA 0.509 4.849 4.340 0.000 0.000 0.285 468 L C -0.329 176.644 176.870 0.171 0.000 1.049 468 L CA -0.679 54.181 54.840 0.034 0.000 0.804 468 L CB 1.762 43.808 42.059 -0.022 0.000 1.195 468 L HN 0.736 nan 8.230 nan 0.000 0.428 469 Q N 3.658 123.560 119.800 0.169 0.000 2.325 469 Q HA 0.433 4.773 4.340 0.000 0.000 0.262 469 Q C -1.170 174.854 176.000 0.041 0.000 0.968 469 Q CA -0.607 55.262 55.803 0.110 0.000 0.877 469 Q CB 1.399 30.235 28.738 0.162 0.000 1.253 469 Q HN 0.620 nan 8.270 nan 0.000 0.448 470 L N 4.594 125.824 121.223 0.012 0.000 2.389 470 L HA 0.410 4.750 4.340 0.000 0.000 0.265 470 L C 0.737 177.603 176.870 -0.005 0.000 1.167 470 L CA -0.612 54.230 54.840 0.003 0.000 1.045 470 L CB 0.139 42.197 42.059 -0.001 0.000 1.351 470 L HN 0.722 nan 8.230 nan 0.000 0.419 471 G N 0.735 109.533 108.800 -0.003 0.000 2.599 471 G HA2 0.338 4.298 3.960 0.000 0.000 0.264 471 G HA3 0.338 4.298 3.960 0.000 0.000 0.264 471 G C 0.975 175.868 174.900 -0.011 0.000 1.200 471 G CA 0.176 45.272 45.100 -0.008 0.000 0.896 471 G HN 0.627 nan 8.290 nan 0.000 0.536 472 A N -0.488 122.325 122.820 -0.012 0.000 1.972 472 A HA -0.000 4.320 4.320 0.000 0.000 0.219 472 A C 1.729 179.306 177.584 -0.012 0.000 1.169 472 A CA 1.992 54.022 52.037 -0.012 0.000 0.635 472 A CB -0.057 18.936 19.000 -0.011 0.000 0.810 472 A HN 0.517 nan 8.150 nan 0.000 0.446 473 D N -1.676 118.716 120.400 -0.014 0.000 2.423 473 D HA 0.444 5.084 4.640 0.000 0.000 0.208 473 D C 0.390 176.676 176.300 -0.023 0.000 1.068 473 D CA 1.094 55.084 54.000 -0.016 0.000 0.860 473 D CB 0.675 41.465 40.800 -0.017 0.000 0.992 473 D HN 0.395 nan 8.370 nan 0.000 0.504 474 A N 0.478 123.284 122.820 -0.023 0.000 2.589 474 A HA 0.569 4.889 4.320 0.000 0.000 0.296 474 A C -1.276 176.294 177.584 -0.022 0.000 1.062 474 A CA -0.683 51.334 52.037 -0.033 0.000 0.686 474 A CB 1.591 20.563 19.000 -0.047 0.000 1.282 474 A HN 0.049 nan 8.150 nan 0.000 0.404 475 M N 2.608 122.193 119.600 -0.024 0.000 2.108 475 M HA 0.551 5.031 4.480 0.000 0.000 0.354 475 M C -0.274 176.017 176.300 -0.014 0.000 1.229 475 M CA 0.173 55.468 55.300 -0.009 0.000 1.081 475 M CB 0.705 33.304 32.600 -0.002 0.000 1.606 475 M HN 0.897 nan 8.290 nan 0.000 0.467 476 T N 3.351 117.905 114.554 -0.001 0.000 2.893 476 T HA 0.756 5.106 4.350 0.000 0.000 0.291 476 T C -2.891 171.790 174.700 -0.031 0.000 1.028 476 T CA -1.692 60.401 62.100 -0.012 0.000 0.995 476 T CB 1.520 70.385 68.868 -0.005 0.000 1.051 476 T HN 0.479 nan 8.240 nan 0.000 0.470 477 P HA 0.206 nan 4.420 nan 0.000 0.276 477 P C 0.450 177.605 177.300 -0.242 0.000 1.244 477 P CA -0.323 62.667 63.100 -0.183 0.000 0.801 477 P CB 0.901 32.538 31.700 -0.105 0.000 1.006 478 D N -0.361 119.727 120.400 -0.520 0.000 2.219 478 D HA -0.079 4.561 4.640 0.000 0.000 0.205 478 D C 0.307 176.429 176.300 -0.297 0.000 0.970 478 D CA 0.787 54.377 54.000 -0.684 0.000 0.851 478 D CB 0.068 40.034 40.800 -1.390 0.000 0.943 478 D HN 0.421 nan 8.370 nan 0.000 0.488 479 S N -1.246 114.327 115.700 -0.210 0.000 2.569 479 S HA 0.414 4.884 4.470 0.000 0.000 0.280 479 S C -0.598 173.971 174.600 -0.051 0.000 1.111 479 S CA -0.818 57.321 58.200 -0.101 0.000 0.887 479 S CB 2.244 65.394 63.200 -0.084 0.000 1.095 479 S HN -0.001 nan 8.310 nan 0.000 0.476 480 T N 0.708 115.247 114.554 -0.026 0.000 2.889 480 T HA 0.535 4.885 4.350 0.000 0.000 0.291 480 T C 1.381 176.087 174.700 0.010 0.000 0.995 480 T CA 1.128 63.224 62.100 -0.006 0.000 1.092 480 T CB -0.071 68.793 68.868 -0.007 0.000 0.954 480 T HN 2.187 nan 8.240 nan 0.000 0.506 481 G N 2.614 111.428 108.800 0.023 0.000 2.168 481 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 481 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 481 G C 0.699 175.621 174.900 0.036 0.000 0.997 481 G CA 1.295 46.411 45.100 0.028 0.000 0.708 481 G HN 1.204 nan 8.290 nan 0.000 0.520 482 T N -4.858 109.730 114.554 0.057 0.000 2.954 482 T HA 0.430 4.781 4.350 0.000 0.000 0.252 482 T C 0.467 175.236 174.700 0.115 0.000 0.983 482 T CA 0.470 62.611 62.100 0.068 0.000 0.941 482 T CB 0.585 69.487 68.868 0.058 0.000 1.141 482 T HN 0.615 nan 8.240 nan 0.000 0.500 483 Y N 2.007 122.306 120.300 -0.003 0.000 2.352 483 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 483 Y C -0.285 175.639 175.900 0.039 0.000 0.992 483 Y CA -1.517 56.590 58.100 0.011 0.000 1.100 483 Y CB 1.496 39.956 38.460 -0.002 0.000 1.192 483 Y HN 0.381 nan 8.280 nan 0.000 0.458 484 A N 5.890 128.489 122.820 -0.368 0.000 2.306 484 A HA 0.698 5.019 4.320 0.000 0.000 0.330 484 A C -1.511 176.024 177.584 -0.081 0.000 1.146 484 A CA -0.837 51.112 52.037 -0.147 0.000 0.827 484 A CB 0.715 19.634 19.000 -0.136 0.000 1.178 484 A HN 0.788 nan 8.150 nan 0.000 0.490 485 L N 2.470 123.788 121.223 0.158 0.000 2.272 485 L HA 0.587 4.927 4.340 0.000 0.000 0.284 485 L C 0.744 177.864 176.870 0.417 0.000 1.045 485 L CA 0.236 55.323 54.840 0.411 0.000 0.842 485 L CB 0.241 42.600 42.059 0.500 0.000 1.224 485 L HN 1.246 nan 8.230 nan 0.000 0.430 486 G N 2.446 111.274 108.800 0.047 0.000 2.663 486 G HA2 -0.029 3.932 3.960 0.000 0.000 0.686 486 G HA3 -0.029 3.932 3.960 0.000 0.000 0.686 486 G C -0.649 174.089 174.900 -0.270 0.000 1.288 486 G CA -0.294 44.531 45.100 -0.458 0.000 0.836 486 G HN 0.808 nan 8.290 nan 0.000 0.584 487 S N -0.953 114.566 115.700 -0.302 0.000 2.697 487 S HA 0.912 5.382 4.470 0.000 0.000 0.289 487 S C 1.458 175.955 174.600 -0.171 0.000 1.149 487 S CA 0.407 58.493 58.200 -0.190 0.000 0.850 487 S CB 1.497 64.599 63.200 -0.163 0.000 1.151 487 S HN 2.475 nan 8.310 nan 0.000 0.491 488 A N 1.524 124.273 122.820 -0.118 0.000 1.908 488 A HA -0.045 4.275 4.320 0.000 0.000 0.218 488 A C 2.239 179.762 177.584 -0.102 0.000 1.181 488 A CA 2.406 54.386 52.037 -0.095 0.000 0.627 488 A CB -1.497 17.461 19.000 -0.069 0.000 0.818 488 A HN 1.549 nan 8.150 nan 0.000 0.445 489 S N -2.218 113.419 115.700 -0.104 0.000 2.501 489 S HA 0.179 4.649 4.470 0.000 0.000 0.220 489 S C 0.789 175.316 174.600 -0.122 0.000 0.997 489 S CA -0.120 58.023 58.200 -0.095 0.000 0.919 489 S CB 0.208 63.363 63.200 -0.075 0.000 0.778 489 S HN 0.318 nan 8.310 nan 0.000 0.523 490 R N 1.653 122.047 120.500 -0.176 0.000 2.547 490 R HA 0.640 4.980 4.340 0.000 0.000 0.280 490 R C -0.892 175.165 176.300 -0.405 0.000 1.630 490 R CA -0.076 55.879 56.100 -0.240 0.000 1.470 490 R CB 0.727 30.895 30.300 -0.221 0.000 1.178 490 R HN 0.380 nan 8.270 nan 0.000 0.591 491 A N 1.296 123.902 122.820 -0.356 0.000 2.294 491 A HA 0.717 5.037 4.320 0.000 0.000 0.330 491 A C -0.626 176.706 177.584 -0.420 0.000 1.133 491 A CA -0.648 51.120 52.037 -0.447 0.000 0.836 491 A CB 0.670 19.542 19.000 -0.212 0.000 1.190 491 A HN 0.506 nan 8.150 nan 0.000 0.492 492 W N 0.617 121.910 121.300 -0.013 0.000 2.112 492 W HA 0.273 4.933 4.660 0.000 0.000 0.349 492 W C 1.690 178.199 176.519 -0.016 0.000 1.289 492 W CA 0.331 57.671 57.345 -0.008 0.000 1.256 492 W CB 0.450 29.903 29.460 -0.013 0.000 1.148 492 W HN 0.860 nan 8.180 nan 0.000 0.590 493 S N 0.597 116.445 115.700 0.248 0.000 2.383 493 S HA 0.273 4.744 4.470 0.000 0.000 0.227 493 S C 0.861 175.517 174.600 0.093 0.000 1.026 493 S CA 0.740 59.018 58.200 0.131 0.000 0.981 493 S CB -0.413 62.861 63.200 0.123 0.000 0.818 493 S HN 0.956 nan 8.310 nan 0.000 0.472 494 G N -1.252 107.614 108.800 0.111 0.000 2.367 494 G HA2 0.521 4.481 3.960 0.000 0.000 0.272 494 G HA3 0.521 4.481 3.960 0.000 0.000 0.272 494 G C -0.566 174.273 174.900 -0.102 0.000 1.271 494 G CA -0.215 44.861 45.100 -0.040 0.000 0.893 494 G HN 1.212 nan 8.290 nan 0.000 0.485 495 G N -1.910 106.680 108.800 -0.349 0.000 2.451 495 G HA2 0.669 4.629 3.960 0.000 0.000 0.292 495 G HA3 0.669 4.629 3.960 0.000 0.000 0.292 495 G C -2.249 172.278 174.900 -0.622 0.000 1.427 495 G CA -0.561 44.363 45.100 -0.292 0.000 0.792 495 G HN 0.952 nan 8.290 nan 0.000 0.498 496 F N 0.015 119.906 119.950 -0.099 0.000 2.573 496 F HA 0.724 5.251 4.527 0.000 0.000 0.316 496 F C 0.181 175.960 175.800 -0.035 0.000 1.148 496 F CA -0.674 57.288 58.000 -0.062 0.000 0.940 496 F CB 2.988 41.967 39.000 -0.036 0.000 1.214 496 F HN 0.521 nan 8.300 nan 0.000 0.448 497 T N 2.096 116.713 114.554 0.106 0.000 2.993 497 T HA 0.191 4.541 4.350 0.000 0.000 0.312 497 T C 0.368 175.133 174.700 0.108 0.000 1.115 497 T CA -0.284 61.891 62.100 0.125 0.000 1.027 497 T CB 1.895 70.847 68.868 0.140 0.000 1.116 497 T HN 0.814 nan 8.240 nan 0.000 0.464 498 Q N 2.930 122.795 119.800 0.108 0.000 2.079 498 Q HA 0.209 4.549 4.340 0.000 0.000 0.200 498 Q C 0.587 176.630 176.000 0.071 0.000 0.974 498 Q CA 1.377 57.227 55.803 0.079 0.000 0.840 498 Q CB 0.061 28.837 28.738 0.063 0.000 0.898 498 Q HN 0.767 nan 8.270 nan 0.000 0.430 499 A N -0.156 122.717 122.820 0.089 0.000 2.350 499 A HA 0.723 5.043 4.320 0.000 0.000 0.324 499 A C -0.666 176.996 177.584 0.130 0.000 1.118 499 A CA -0.273 51.815 52.037 0.085 0.000 0.783 499 A CB 1.166 20.208 19.000 0.070 0.000 1.236 499 A HN 0.405 nan 8.150 nan 0.000 0.457 500 A N 1.506 124.385 122.820 0.097 0.000 2.561 500 A HA 0.439 4.759 4.320 0.000 0.000 0.234 500 A C -0.137 177.597 177.584 0.251 0.000 1.055 500 A CA 0.070 52.174 52.037 0.111 0.000 0.756 500 A CB -0.409 18.625 19.000 0.057 0.000 0.986 500 A HN 0.635 nan 8.150 nan 0.000 0.505 501 F N 1.118 121.065 119.950 -0.006 0.000 2.607 501 F HA 0.119 4.646 4.527 0.000 0.000 0.374 501 F C 1.472 177.273 175.800 0.002 0.000 1.104 501 F CA 0.196 58.195 58.000 -0.002 0.000 1.296 501 F CB 0.025 39.025 39.000 -0.001 0.000 1.085 501 F HN 0.508 nan 8.300 nan 0.000 0.584 502 T N 3.918 118.547 114.554 0.126 0.000 2.794 502 T HA 0.315 4.665 4.350 0.000 0.000 0.296 502 T C -0.075 174.663 174.700 0.064 0.000 0.949 502 T CA -0.443 61.695 62.100 0.065 0.000 1.101 502 T CB 0.676 69.552 68.868 0.013 0.000 0.905 502 T HN 0.236 nan 8.240 nan 0.000 0.516 503 V N 5.598 125.548 119.914 0.061 0.000 2.348 503 V HA 0.305 4.425 4.120 0.000 0.000 0.270 503 V C 1.088 177.201 176.094 0.031 0.000 1.037 503 V CA -0.705 61.627 62.300 0.053 0.000 0.872 503 V CB 0.642 32.495 31.823 0.051 0.000 1.002 503 V HN 1.117 nan 8.190 nan 0.000 0.464 504 T N 0.000 114.569 114.554 0.025 0.000 3.816 504 T HA 0.000 4.350 4.350 0.000 0.000 0.228 504 T CA 0.000 62.108 62.100 0.014 0.000 1.349 504 T CB 0.000 68.872 68.868 0.007 0.000 0.612 504 T HN 0.000 nan 8.240 nan 0.000 0.658