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 8cat_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.533 175.510 0.038 0.000 1.280 3 N CA 0.000 53.075 53.050 0.042 0.000 0.885 3 N CB 0.000 38.524 38.487 0.061 0.000 1.341 4 R N 0.460 120.987 120.500 0.046 0.000 2.831 4 R HA 0.441 4.785 4.340 0.008 0.000 0.266 4 R C -1.382 174.944 176.300 0.044 0.000 1.051 4 R CA -0.887 55.235 56.100 0.036 0.000 0.943 4 R CB 0.464 30.778 30.300 0.024 0.000 1.228 4 R HN 0.457 nan 8.270 nan 0.000 0.467 5 D N 1.174 121.595 120.400 0.034 0.000 2.449 5 D HA -0.030 4.615 4.640 0.008 0.000 0.236 5 D C -1.533 174.802 176.300 0.058 0.000 1.149 5 D CA -1.043 52.984 54.000 0.045 0.000 0.878 5 D CB 0.736 41.556 40.800 0.033 0.000 1.198 5 D HN 0.205 nan 8.370 nan 0.000 0.446 6 P HA -0.173 nan 4.420 nan 0.000 0.216 6 P C 1.419 178.813 177.300 0.156 0.000 1.150 6 P CA 1.966 65.136 63.100 0.117 0.000 0.837 6 P CB -0.109 31.685 31.700 0.156 0.000 0.786 7 A N 0.145 123.094 122.820 0.215 0.000 1.915 7 A HA -0.244 4.080 4.320 0.008 0.000 0.220 7 A C 2.423 179.968 177.584 -0.065 0.000 1.198 7 A CA 2.625 54.696 52.037 0.056 0.000 0.647 7 A CB -1.723 17.283 19.000 0.010 0.000 0.825 7 A HN 0.241 nan 8.150 nan 0.000 0.456 8 S N -0.609 115.070 115.700 -0.034 0.000 2.489 8 S HA -0.036 4.439 4.470 0.008 0.000 0.228 8 S C 0.694 175.250 174.600 -0.073 0.000 0.995 8 S CA 0.896 59.066 58.200 -0.051 0.000 0.934 8 S CB -0.150 63.037 63.200 -0.022 0.000 0.771 8 S HN 0.553 nan 8.310 nan 0.000 0.522 9 D N 0.756 121.075 120.400 -0.135 0.000 2.388 9 D HA 0.090 4.734 4.640 0.008 0.000 0.221 9 D C 1.675 177.739 176.300 -0.392 0.000 1.133 9 D CA -0.015 53.831 54.000 -0.257 0.000 0.831 9 D CB 0.012 40.673 40.800 -0.231 0.000 0.962 9 D HN 0.216 nan 8.370 nan 0.000 0.502 10 Q N 0.602 120.287 119.800 -0.191 0.000 1.975 10 Q HA -0.161 4.183 4.340 0.008 0.000 0.205 10 Q C 1.833 177.859 176.000 0.043 0.000 0.990 10 Q CA 1.401 57.161 55.803 -0.073 0.000 0.845 10 Q CB -0.007 28.705 28.738 -0.044 0.000 0.913 10 Q HN 0.342 nan 8.270 nan 0.000 0.420 11 M N 0.309 119.933 119.600 0.041 0.000 2.229 11 M HA -0.099 4.385 4.480 0.008 0.000 0.264 11 M C 2.259 178.696 176.300 0.228 0.000 1.063 11 M CA 1.493 56.869 55.300 0.128 0.000 1.114 11 M CB -0.466 32.153 32.600 0.032 0.000 1.387 11 M HN 0.031 nan 8.290 nan 0.000 0.420 12 K N 0.323 120.819 120.400 0.160 0.000 2.089 12 K HA -0.245 4.080 4.320 0.008 0.000 0.210 12 K C 1.670 178.495 176.600 0.375 0.000 1.048 12 K CA 1.927 58.353 56.287 0.232 0.000 0.926 12 K CB -0.074 32.559 32.500 0.223 0.000 0.714 12 K HN 0.425 nan 8.250 nan 0.000 0.448 13 H N -1.979 117.182 119.070 0.152 0.000 2.465 13 H HA -0.026 4.534 4.556 0.008 0.000 0.289 13 H C 1.279 176.672 175.328 0.110 0.000 1.022 13 H CA 0.871 56.989 56.048 0.118 0.000 1.340 13 H CB -0.601 29.232 29.762 0.119 0.000 1.437 13 H HN 0.391 nan 8.280 nan 0.000 0.539 14 W N 2.567 123.964 121.300 0.161 0.000 2.350 14 W HA -0.164 4.501 4.660 0.009 0.000 0.289 14 W C 2.377 178.938 176.519 0.069 0.000 1.215 14 W CA 2.181 59.583 57.345 0.095 0.000 1.236 14 W CB 0.146 29.645 29.460 0.066 0.000 1.130 14 W HN 0.091 nan 8.180 nan 0.000 0.541 15 K N 0.208 120.725 120.400 0.195 0.000 2.063 15 K HA -0.144 4.181 4.320 0.008 0.000 0.204 15 K C 2.023 178.602 176.600 -0.035 0.000 1.039 15 K CA 1.363 57.723 56.287 0.121 0.000 0.957 15 K CB -0.645 32.013 32.500 0.263 0.000 0.764 15 K HN 0.041 nan 8.250 nan 0.000 0.447 16 E N 0.791 121.007 120.200 0.027 0.000 2.169 16 E HA -0.294 4.061 4.350 0.008 0.000 0.202 16 E C 1.941 178.490 176.600 -0.085 0.000 1.016 16 E CA 1.587 57.975 56.400 -0.020 0.000 0.817 16 E CB 0.060 29.748 29.700 -0.021 0.000 0.736 16 E HN 0.351 nan 8.360 nan 0.000 0.462 17 Q N 0.397 120.115 119.800 -0.136 0.000 2.472 17 Q HA -0.099 4.246 4.340 0.008 0.000 0.208 17 Q C -0.444 175.409 176.000 -0.245 0.000 0.958 17 Q CA 0.371 56.061 55.803 -0.189 0.000 0.932 17 Q CB 0.178 28.789 28.738 -0.212 0.000 1.007 17 Q HN 0.151 nan 8.270 nan 0.000 0.508 18 R N -1.261 119.080 120.500 -0.265 0.000 2.358 18 R HA 0.525 4.869 4.340 0.008 0.000 0.309 18 R C 0.052 176.276 176.300 -0.126 0.000 1.026 18 R CA 0.083 56.045 56.100 -0.231 0.000 0.909 18 R CB 1.084 31.190 30.300 -0.323 0.000 1.153 18 R HN -0.069 nan 8.270 nan 0.000 0.515 19 A N 2.466 125.229 122.820 -0.095 0.000 2.063 19 A HA 0.271 4.596 4.320 0.008 0.000 0.211 19 A C 1.429 178.984 177.584 -0.049 0.000 1.177 19 A CA 0.532 52.535 52.037 -0.058 0.000 0.759 19 A CB 0.216 19.185 19.000 -0.052 0.000 0.857 19 A HN 0.695 nan 8.150 nan 0.000 0.468 20 A N 0.310 123.093 122.820 -0.062 0.000 3.033 20 A HA 0.398 4.723 4.320 0.008 0.000 0.250 20 A C 0.730 178.284 177.584 -0.051 0.000 1.633 20 A CA -0.171 51.835 52.037 -0.051 0.000 1.290 20 A CB -0.676 18.291 19.000 -0.055 0.000 1.048 20 A HN 0.650 nan 8.150 nan 0.000 0.648 21 Q N 0.324 120.101 119.800 -0.039 0.000 2.442 21 Q HA 0.388 4.733 4.340 0.008 0.000 0.175 21 Q C -0.316 175.683 176.000 -0.002 0.000 1.096 21 Q CA -0.333 55.457 55.803 -0.022 0.000 1.009 21 Q CB 0.175 28.908 28.738 -0.009 0.000 2.678 21 Q HN 0.357 nan 8.270 nan 0.000 0.509 22 K N 0.399 120.808 120.400 0.015 0.000 5.384 22 K HA -0.078 4.247 4.320 0.008 0.000 0.808 22 K C -2.744 173.877 176.600 0.036 0.000 1.522 22 K CA 0.041 56.341 56.287 0.022 0.000 1.573 22 K CB -1.102 31.405 32.500 0.012 0.000 2.342 22 K HN 0.310 nan 8.250 nan 0.000 0.297 23 P HA 0.025 nan 4.420 nan 0.000 0.269 23 P C -0.241 177.095 177.300 0.060 0.000 1.205 23 P CA -0.052 63.097 63.100 0.082 0.000 0.780 23 P CB 0.491 32.244 31.700 0.088 0.000 0.858 24 D N -0.255 120.187 120.400 0.069 0.000 2.371 24 D HA 0.099 4.744 4.640 0.008 0.000 0.242 24 D C -0.041 176.280 176.300 0.034 0.000 1.218 24 D CA -0.169 53.859 54.000 0.047 0.000 0.945 24 D CB 0.424 41.256 40.800 0.053 0.000 1.137 24 D HN -0.017 nan 8.370 nan 0.000 0.464 25 V N 1.703 121.630 119.914 0.023 0.000 2.555 25 V HA -0.032 4.093 4.120 0.008 0.000 0.286 25 V C 0.414 176.515 176.094 0.010 0.000 1.044 25 V CA -0.603 61.706 62.300 0.015 0.000 1.026 25 V CB 1.028 32.857 31.823 0.010 0.000 0.981 25 V HN 0.284 nan 8.190 nan 0.000 0.480 26 L N 7.444 128.671 121.223 0.007 0.000 2.456 26 L HA 0.334 4.678 4.340 0.008 0.000 0.277 26 L C 0.625 177.492 176.870 -0.005 0.000 1.124 26 L CA 0.701 55.540 54.840 -0.002 0.000 0.880 26 L CB 0.143 42.200 42.059 -0.004 0.000 1.192 26 L HN 0.966 nan 8.230 nan 0.000 0.463 27 T N 1.139 115.687 114.554 -0.010 0.000 2.922 27 T HA 0.698 5.053 4.350 0.008 0.000 0.281 27 T C 0.448 175.136 174.700 -0.020 0.000 1.005 27 T CA -0.041 62.052 62.100 -0.012 0.000 0.982 27 T CB 1.109 69.972 68.868 -0.009 0.000 1.158 27 T HN 0.743 nan 8.240 nan 0.000 0.566 28 T N -2.241 112.304 114.554 -0.015 0.000 2.847 28 T HA 0.473 4.828 4.350 0.008 0.000 0.279 28 T C 1.673 176.356 174.700 -0.028 0.000 0.984 28 T CA -0.146 61.943 62.100 -0.018 0.000 0.988 28 T CB 0.420 69.285 68.868 -0.006 0.000 1.040 28 T HN 0.909 nan 8.240 nan 0.000 0.528 29 G N -0.702 108.078 108.800 -0.034 0.000 2.559 29 G HA2 0.171 4.135 3.960 0.008 0.000 0.216 29 G HA3 0.171 4.135 3.960 0.008 0.000 0.216 29 G C 1.294 176.182 174.900 -0.020 0.000 1.126 29 G CA 0.274 45.350 45.100 -0.039 0.000 0.778 29 G HN 1.013 nan 8.290 nan 0.000 0.543 30 G N -0.500 108.293 108.800 -0.011 0.000 2.777 30 G HA2 0.365 4.330 3.960 0.008 0.000 0.211 30 G HA3 0.365 4.330 3.960 0.008 0.000 0.211 30 G C 1.138 176.035 174.900 -0.005 0.000 1.149 30 G CA 0.467 45.564 45.100 -0.004 0.000 0.785 30 G HN 1.326 nan 8.290 nan 0.000 0.536 31 G N -0.332 108.463 108.800 -0.008 0.000 2.165 31 G HA2 -0.228 3.737 3.960 0.008 0.000 0.226 31 G HA3 -0.228 3.737 3.960 0.008 0.000 0.226 31 G C -0.191 174.707 174.900 -0.003 0.000 1.035 31 G CA -0.127 44.969 45.100 -0.007 0.000 0.744 31 G HN 0.609 nan 8.290 nan 0.000 0.501 32 N N 1.760 120.459 118.700 -0.002 0.000 2.498 32 N HA 0.586 5.331 4.740 0.008 0.000 0.287 32 N C -2.399 173.112 175.510 0.001 0.000 1.097 32 N CA -1.503 51.548 53.050 0.001 0.000 0.973 32 N CB 1.945 40.434 38.487 0.004 0.000 1.153 32 N HN 0.132 nan 8.380 nan 0.000 0.472 33 P HA 0.118 nan 4.420 nan 0.000 0.284 33 P C -0.769 176.534 177.300 0.005 0.000 1.253 33 P CA -0.272 62.830 63.100 0.003 0.000 0.800 33 P CB 1.138 32.841 31.700 0.004 0.000 0.961 34 V N 2.708 122.625 119.914 0.005 0.000 2.472 34 V HA 0.393 4.518 4.120 0.008 0.000 0.290 34 V C 1.531 177.629 176.094 0.007 0.000 1.037 34 V CA 0.401 62.706 62.300 0.007 0.000 0.908 34 V CB 1.144 32.970 31.823 0.006 0.000 0.985 34 V HN 0.824 nan 8.190 nan 0.000 0.454 35 G N 2.321 111.127 108.800 0.009 0.000 2.486 35 G HA2 0.048 4.013 3.960 0.008 0.000 0.210 35 G HA3 0.048 4.013 3.960 0.008 0.000 0.210 35 G C 0.107 175.012 174.900 0.008 0.000 1.168 35 G CA 0.319 45.423 45.100 0.008 0.000 0.820 35 G HN 0.601 nan 8.290 nan 0.000 0.544 36 D N -0.899 119.507 120.400 0.010 0.000 2.788 36 D HA 0.353 4.997 4.640 0.008 0.000 0.247 36 D C -0.365 175.943 176.300 0.015 0.000 1.236 36 D CA -0.458 53.548 54.000 0.009 0.000 0.898 36 D CB 2.026 42.831 40.800 0.008 0.000 1.401 36 D HN 0.014 nan 8.370 nan 0.000 0.549 37 K N 3.001 123.407 120.400 0.011 0.000 2.438 37 K HA 0.258 4.582 4.320 0.008 0.000 0.205 37 K C 0.822 177.430 176.600 0.014 0.000 1.033 37 K CA 0.016 56.312 56.287 0.015 0.000 1.089 37 K CB 0.554 33.056 32.500 0.004 0.000 0.857 37 K HN 0.354 nan 8.250 nan 0.000 0.522 38 L N -0.126 121.102 121.223 0.009 0.000 2.664 38 L HA 0.238 4.583 4.340 0.008 0.000 0.233 38 L C -0.648 176.226 176.870 0.006 0.000 1.113 38 L CA 0.021 54.863 54.840 0.004 0.000 0.896 38 L CB 0.305 42.362 42.059 -0.003 0.000 1.163 38 L HN -0.013 nan 8.230 nan 0.000 0.497 39 N N -0.811 117.895 118.700 0.010 0.000 2.500 39 N HA 0.283 5.027 4.740 0.008 0.000 0.291 39 N C -0.750 174.760 175.510 0.000 0.000 1.092 39 N CA -0.259 52.791 53.050 -0.001 0.000 0.890 39 N CB 1.716 40.200 38.487 -0.006 0.000 1.466 39 N HN -0.106 nan 8.380 nan 0.000 0.507 40 S N 1.114 116.801 115.700 -0.022 0.000 2.576 40 S HA 0.121 4.596 4.470 0.008 0.000 0.272 40 S C 0.050 174.624 174.600 -0.044 0.000 1.352 40 S CA -0.542 57.630 58.200 -0.048 0.000 1.021 40 S CB 0.572 63.671 63.200 -0.167 0.000 0.887 40 S HN 0.409 nan 8.310 nan 0.000 0.542 41 L N 2.976 124.177 121.223 -0.038 0.000 2.315 41 L HA 0.390 4.734 4.340 0.008 0.000 0.283 41 L C 0.577 177.420 176.870 -0.046 0.000 1.089 41 L CA 0.630 55.453 54.840 -0.028 0.000 0.833 41 L CB -0.195 41.860 42.059 -0.007 0.000 1.170 41 L HN 0.998 nan 8.230 nan 0.000 0.442 42 T N 1.238 115.768 114.554 -0.039 0.000 2.742 42 T HA 0.596 4.951 4.350 0.008 0.000 0.282 42 T C -0.596 174.086 174.700 -0.029 0.000 1.025 42 T CA -0.609 61.465 62.100 -0.044 0.000 1.020 42 T CB 1.435 70.271 68.868 -0.053 0.000 1.317 42 T HN 0.385 nan 8.240 nan 0.000 0.538 43 V N 0.759 120.657 119.914 -0.028 0.000 2.293 43 V HA 0.697 4.821 4.120 0.008 0.000 0.275 43 V C 0.276 176.359 176.094 -0.019 0.000 1.021 43 V CA 1.007 63.296 62.300 -0.020 0.000 0.815 43 V CB -0.381 31.432 31.823 -0.017 0.000 1.025 43 V HN 1.998 nan 8.190 nan 0.000 0.448 44 G N 7.225 116.015 108.800 -0.017 0.000 2.721 44 G HA2 -0.085 3.879 3.960 0.008 0.000 0.686 44 G HA3 -0.085 3.879 3.960 0.008 0.000 0.686 44 G C -1.832 173.056 174.900 -0.019 0.000 1.236 44 G CA -0.224 44.867 45.100 -0.016 0.000 0.786 44 G HN 0.611 nan 8.290 nan 0.000 0.616 45 P HA -0.032 nan 4.420 nan 0.000 0.225 45 P C 1.024 178.310 177.300 -0.022 0.000 1.148 45 P CA 1.026 64.115 63.100 -0.019 0.000 0.779 45 P CB 0.237 31.928 31.700 -0.015 0.000 0.780 46 R N -0.601 119.886 120.500 -0.022 0.000 2.642 46 R HA 0.316 4.661 4.340 0.008 0.000 0.435 46 R C 0.886 177.171 176.300 -0.025 0.000 1.046 46 R CA -0.157 55.929 56.100 -0.023 0.000 1.103 46 R CB 1.067 31.356 30.300 -0.018 0.000 1.425 46 R HN 0.126 nan 8.270 nan 0.000 0.586 47 G N 1.457 110.241 108.800 -0.027 0.000 2.583 47 G HA2 0.479 4.443 3.960 0.008 0.000 0.280 47 G HA3 0.479 4.443 3.960 0.008 0.000 0.280 47 G C -2.419 172.458 174.900 -0.038 0.000 1.376 47 G CA -0.766 44.317 45.100 -0.028 0.000 1.043 47 G HN -0.079 nan 8.290 nan 0.000 0.538 48 P HA 0.410 nan 4.420 nan 0.000 0.283 48 P C -1.125 176.137 177.300 -0.063 0.000 1.278 48 P CA -0.768 62.302 63.100 -0.050 0.000 0.834 48 P CB 1.768 33.445 31.700 -0.037 0.000 1.150 49 L N 1.203 122.374 121.223 -0.087 0.000 2.281 49 L HA 0.277 4.622 4.340 0.008 0.000 0.285 49 L C -0.379 176.447 176.870 -0.074 0.000 1.074 49 L CA -0.323 54.446 54.840 -0.119 0.000 0.817 49 L CB -0.364 41.561 42.059 -0.222 0.000 1.168 49 L HN 0.184 nan 8.230 nan 0.000 0.434 50 L N 5.813 127.004 121.223 -0.054 0.000 2.380 50 L HA 0.126 4.471 4.340 0.008 0.000 0.273 50 L C 1.198 178.067 176.870 -0.002 0.000 1.138 50 L CA -0.361 54.466 54.840 -0.022 0.000 0.832 50 L CB 1.435 43.484 42.059 -0.017 0.000 1.124 50 L HN 0.537 nan 8.230 nan 0.000 0.454 51 V N 2.667 122.589 119.914 0.013 0.000 3.305 51 V HA -0.161 3.964 4.120 0.008 0.000 0.269 51 V C 1.723 177.844 176.094 0.045 0.000 1.157 51 V CA 1.347 63.670 62.300 0.038 0.000 1.157 51 V CB -0.393 31.449 31.823 0.033 0.000 0.772 51 V HN 0.815 nan 8.190 nan 0.000 0.498 52 Q N -0.856 118.963 119.800 0.032 0.000 2.365 52 Q HA 0.027 4.372 4.340 0.008 0.000 0.203 52 Q C 0.751 176.778 176.000 0.044 0.000 0.929 52 Q CA 0.078 55.901 55.803 0.033 0.000 0.948 52 Q CB 0.062 28.813 28.738 0.022 0.000 1.043 52 Q HN 0.351 nan 8.270 nan 0.000 0.505 53 D N 1.204 121.640 120.400 0.060 0.000 3.032 53 D HA -0.024 4.621 4.640 0.008 0.000 0.241 53 D C 0.925 177.304 176.300 0.132 0.000 1.196 53 D CA -0.212 53.842 54.000 0.091 0.000 0.927 53 D CB 0.363 41.213 40.800 0.083 0.000 1.129 53 D HN 0.153 nan 8.370 nan 0.000 0.458 54 V N -0.566 119.401 119.914 0.088 0.000 3.467 54 V HA -0.093 4.031 4.120 0.008 0.000 0.275 54 V C 1.449 177.580 176.094 0.061 0.000 1.230 54 V CA 0.577 62.919 62.300 0.071 0.000 1.196 54 V CB -0.650 31.200 31.823 0.045 0.000 0.884 54 V HN 0.173 nan 8.190 nan 0.000 0.548 55 V N -0.868 119.095 119.914 0.082 0.000 2.922 55 V HA 0.101 4.225 4.120 0.008 0.000 0.242 55 V C 1.849 177.984 176.094 0.067 0.000 1.094 55 V CA 1.388 63.725 62.300 0.061 0.000 1.106 55 V CB 0.190 32.051 31.823 0.064 0.000 0.799 55 V HN 0.588 nan 8.190 nan 0.000 0.474 56 F N 1.317 121.271 119.950 0.006 0.000 2.051 56 F HA -0.203 4.331 4.527 0.011 0.000 0.296 56 F C 2.638 178.451 175.800 0.021 0.000 1.122 56 F CA 2.591 60.596 58.000 0.008 0.000 1.201 56 F CB -0.694 38.309 39.000 0.005 0.000 0.978 56 F HN 0.164 nan 8.300 nan 0.000 0.472 57 T N -1.033 113.466 114.554 -0.092 0.000 2.777 57 T HA -0.203 4.152 4.350 0.008 0.000 0.266 57 T C 1.777 176.388 174.700 -0.148 0.000 1.040 57 T CA 1.943 63.943 62.100 -0.167 0.000 1.141 57 T CB -0.759 68.150 68.868 0.068 0.000 0.868 57 T HN 0.456 nan 8.240 nan 0.000 0.444 58 D N 0.484 120.843 120.400 -0.068 0.000 2.154 58 D HA -0.176 4.469 4.640 0.008 0.000 0.190 58 D C 2.131 178.406 176.300 -0.041 0.000 1.003 58 D CA 1.947 55.926 54.000 -0.035 0.000 0.849 58 D CB -0.307 40.482 40.800 -0.018 0.000 0.942 58 D HN 0.636 nan 8.370 nan 0.000 0.446 59 E N -1.273 118.871 120.200 -0.093 0.000 2.072 59 E HA -0.173 4.181 4.350 0.008 0.000 0.190 59 E C 1.979 178.535 176.600 -0.075 0.000 0.982 59 E CA 0.704 57.059 56.400 -0.075 0.000 0.803 59 E CB -0.088 29.552 29.700 -0.100 0.000 0.755 59 E HN 0.253 nan 8.360 nan 0.000 0.453 60 M N 0.545 119.993 119.600 -0.253 0.000 2.200 60 M HA 0.020 4.505 4.480 0.008 0.000 0.265 60 M C 1.971 178.219 176.300 -0.087 0.000 1.066 60 M CA 1.553 56.704 55.300 -0.249 0.000 1.127 60 M CB -0.219 31.934 32.600 -0.745 0.000 1.379 60 M HN 0.125 nan 8.290 nan 0.000 0.420 61 A N -1.157 121.604 122.820 -0.098 0.000 1.933 61 A HA -0.230 4.094 4.320 0.008 0.000 0.218 61 A C 2.317 179.869 177.584 -0.054 0.000 1.175 61 A CA 1.929 53.931 52.037 -0.059 0.000 0.628 61 A CB -1.241 17.737 19.000 -0.036 0.000 0.814 61 A HN 0.729 nan 8.150 nan 0.000 0.444 62 H N -2.003 117.044 119.070 -0.039 0.000 2.372 62 H HA -0.099 4.464 4.556 0.013 0.000 0.301 62 H C 1.937 177.264 175.328 -0.002 0.000 1.065 62 H CA 1.723 57.756 56.048 -0.024 0.000 1.364 62 H CB -0.283 29.466 29.762 -0.020 0.000 1.406 62 H HN 0.464 nan 8.280 nan 0.000 0.521 63 F N 2.657 122.554 119.950 -0.089 0.000 2.025 63 F HA -0.253 4.283 4.527 0.015 0.000 0.297 63 F C 1.950 177.656 175.800 -0.156 0.000 1.132 63 F CA 2.004 59.942 58.000 -0.103 0.000 1.191 63 F CB -0.790 38.161 39.000 -0.081 0.000 0.963 63 F HN 0.080 nan 8.300 nan 0.000 0.481 64 D N 0.155 120.364 120.400 -0.319 0.000 2.397 64 D HA -0.176 4.469 4.640 0.008 0.000 0.219 64 D C 1.750 177.859 176.300 -0.319 0.000 0.975 64 D CA 1.065 54.842 54.000 -0.372 0.000 0.940 64 D CB -0.346 40.341 40.800 -0.188 0.000 0.884 64 D HN 0.467 nan 8.370 nan 0.000 0.505 65 R N -0.239 120.062 120.500 -0.332 0.000 2.509 65 R HA 0.170 4.515 4.340 0.008 0.000 0.300 65 R C 1.347 177.443 176.300 -0.340 0.000 0.985 65 R CA -0.126 55.785 56.100 -0.315 0.000 1.092 65 R CB 0.557 30.658 30.300 -0.332 0.000 1.237 65 R HN 0.133 nan 8.270 nan 0.000 0.546 66 E N 0.484 120.474 120.200 -0.349 0.000 2.208 66 E HA -0.033 4.322 4.350 0.008 0.000 0.193 66 E C 0.147 176.584 176.600 -0.272 0.000 0.988 66 E CA 0.763 56.967 56.400 -0.326 0.000 0.828 66 E CB 0.362 29.901 29.700 -0.269 0.000 0.763 66 E HN -0.015 nan 8.360 nan 0.000 0.478 67 R N 0.943 121.334 120.500 -0.182 0.000 2.368 67 R HA 0.381 4.726 4.340 0.008 0.000 0.302 67 R C 0.144 176.436 176.300 -0.014 0.000 1.002 67 R CA -0.542 55.513 56.100 -0.075 0.000 0.929 67 R CB 0.443 30.700 30.300 -0.071 0.000 1.073 67 R HN 0.141 nan 8.270 nan 0.000 0.464 68 I N -0.662 119.953 120.570 0.074 0.000 2.797 68 I HA 0.638 4.812 4.170 0.008 0.000 0.307 68 I C -2.134 174.010 176.117 0.046 0.000 1.033 68 I CA -2.783 58.557 61.300 0.066 0.000 1.071 68 I CB 1.881 39.968 38.000 0.146 0.000 1.255 68 I HN 0.277 nan 8.210 nan 0.000 0.445 69 P HA 0.127 nan 4.420 nan 0.000 0.268 69 P C -0.862 176.469 177.300 0.050 0.000 1.205 69 P CA -0.090 63.023 63.100 0.022 0.000 0.771 69 P CB 0.427 32.130 31.700 0.006 0.000 0.858 70 E N 2.427 122.669 120.200 0.069 0.000 2.376 70 E HA 0.245 4.599 4.350 0.008 0.000 0.254 70 E C -0.411 176.235 176.600 0.077 0.000 1.213 70 E CA -0.899 55.551 56.400 0.084 0.000 0.945 70 E CB 0.574 30.326 29.700 0.087 0.000 1.057 70 E HN 0.247 nan 8.360 nan 0.000 0.479 71 R N 0.343 120.895 120.500 0.087 0.000 2.623 71 R HA 0.001 4.345 4.340 0.008 0.000 0.271 71 R C 1.067 177.408 176.300 0.069 0.000 1.043 71 R CA -0.104 56.044 56.100 0.081 0.000 1.083 71 R CB 0.666 31.036 30.300 0.117 0.000 0.974 71 R HN 0.478 nan 8.270 nan 0.000 0.436 72 V N 3.119 123.059 119.914 0.043 0.000 2.380 72 V HA -0.148 3.977 4.120 0.008 0.000 0.251 72 V C 0.578 176.704 176.094 0.054 0.000 1.063 72 V CA 1.835 64.156 62.300 0.035 0.000 1.055 72 V CB 0.182 32.010 31.823 0.009 0.000 0.657 72 V HN 0.568 nan 8.190 nan 0.000 0.455 73 V N -4.460 115.523 119.914 0.115 0.000 3.007 73 V HA 0.611 4.735 4.120 0.008 0.000 0.311 73 V C 0.190 176.442 176.094 0.264 0.000 1.120 73 V CA -0.635 61.759 62.300 0.156 0.000 0.980 73 V CB 1.579 33.576 31.823 0.290 0.000 1.033 73 V HN 0.408 nan 8.190 nan 0.000 0.429 74 H N 0.383 119.505 119.070 0.086 0.000 3.071 74 H HA -0.192 4.368 4.556 0.006 0.000 0.243 74 H C 1.568 176.951 175.328 0.092 0.000 1.221 74 H CA 0.787 56.894 56.048 0.099 0.000 1.109 74 H CB -1.216 28.610 29.762 0.107 0.000 1.236 74 H HN 1.203 nan 8.280 nan 0.000 0.332 75 A N 0.775 123.691 122.820 0.160 0.000 1.978 75 A HA -0.119 4.205 4.320 0.008 0.000 0.220 75 A C 1.413 179.085 177.584 0.146 0.000 1.170 75 A CA 1.871 53.987 52.037 0.132 0.000 0.636 75 A CB 0.013 19.065 19.000 0.086 0.000 0.810 75 A HN 0.310 nan 8.150 nan 0.000 0.448 76 K N -1.101 119.383 120.400 0.141 0.000 2.323 76 K HA 0.553 4.877 4.320 0.008 0.000 0.259 76 K C -0.208 176.506 176.600 0.191 0.000 0.947 76 K CA 0.380 56.762 56.287 0.158 0.000 0.819 76 K CB 1.390 33.960 32.500 0.116 0.000 1.109 76 K HN 0.385 nan 8.250 nan 0.000 0.429 77 G N 1.201 110.149 108.800 0.248 0.000 2.441 77 G HA2 0.605 4.570 3.960 0.008 0.000 0.294 77 G HA3 0.605 4.570 3.960 0.008 0.000 0.294 77 G C -1.846 173.271 174.900 0.362 0.000 1.393 77 G CA -0.403 44.848 45.100 0.251 0.000 0.796 77 G HN 0.725 nan 8.290 nan 0.000 0.494 78 A N -1.380 121.620 122.820 0.300 0.000 2.423 78 A HA 1.026 5.350 4.320 0.008 0.000 0.304 78 A C 0.179 177.887 177.584 0.208 0.000 1.104 78 A CA 0.040 52.298 52.037 0.369 0.000 0.757 78 A CB 1.880 21.168 19.000 0.480 0.000 1.313 78 A HN 2.193 nan 8.150 nan 0.000 0.423 79 G N -1.241 107.657 108.800 0.164 0.000 2.680 79 G HA2 0.925 4.889 3.960 0.008 0.000 0.290 79 G HA3 0.925 4.889 3.960 0.008 0.000 0.290 79 G C -0.769 174.106 174.900 -0.042 0.000 1.355 79 G CA -0.044 45.022 45.100 -0.056 0.000 0.903 79 G HN 2.125 nan 8.290 nan 0.000 0.474 80 A N -0.779 121.818 122.820 -0.372 0.000 2.549 80 A HA 0.739 5.064 4.320 0.008 0.000 0.291 80 A C -1.979 175.218 177.584 -0.645 0.000 1.034 80 A CA -0.761 51.153 52.037 -0.205 0.000 0.655 80 A CB 0.555 19.609 19.000 0.091 0.000 1.299 80 A HN 0.830 nan 8.150 nan 0.000 0.427 81 F N -0.118 119.855 119.950 0.038 0.000 2.575 81 F HA 0.891 5.422 4.527 0.005 0.000 0.330 81 F C 1.097 176.902 175.800 0.008 0.000 1.056 81 F CA 0.581 58.596 58.000 0.025 0.000 0.964 81 F CB 2.459 41.476 39.000 0.029 0.000 1.258 81 F HN 1.218 nan 8.300 nan 0.000 0.484 82 G N 0.155 109.060 108.800 0.175 0.000 2.539 82 G HA2 0.439 4.404 3.960 0.008 0.000 0.138 82 G HA3 0.439 4.404 3.960 0.008 0.000 0.138 82 G C -2.137 172.858 174.900 0.160 0.000 1.148 82 G CA -0.312 44.837 45.100 0.081 0.000 1.057 82 G HN 0.858 nan 8.290 nan 0.000 0.511 83 Y N -1.511 118.852 120.300 0.104 0.000 2.592 83 Y HA 0.792 5.347 4.550 0.007 0.000 0.334 83 Y C -1.705 174.322 175.900 0.212 0.000 1.136 83 Y CA -2.126 56.059 58.100 0.142 0.000 1.042 83 Y CB 1.360 39.877 38.460 0.096 0.000 1.325 83 Y HN 0.804 nan 8.280 nan 0.000 0.457 84 F N 2.729 122.828 119.950 0.248 0.000 2.421 84 F HA 0.641 5.173 4.527 0.008 0.000 0.337 84 F C -0.532 175.469 175.800 0.334 0.000 1.105 84 F CA -0.535 57.605 58.000 0.234 0.000 1.049 84 F CB 1.512 40.701 39.000 0.316 0.000 1.139 84 F HN 0.782 nan 8.300 nan 0.000 0.479 85 E N 5.525 125.483 120.200 -0.403 0.000 2.234 85 E HA 0.507 4.861 4.350 0.008 0.000 0.266 85 E C -1.550 174.614 176.600 -0.728 0.000 0.877 85 E CA -0.936 55.240 56.400 -0.373 0.000 0.758 85 E CB 1.897 31.602 29.700 0.008 0.000 1.170 85 E HN 0.560 nan 8.360 nan 0.000 0.415 86 V N 3.525 123.160 119.914 -0.466 0.000 2.843 86 V HA 0.097 4.221 4.120 0.008 0.000 0.305 86 V C 1.207 177.248 176.094 -0.089 0.000 1.065 86 V CA 1.031 63.207 62.300 -0.207 0.000 1.116 86 V CB 1.006 32.822 31.823 -0.013 0.000 0.968 86 V HN 1.016 nan 8.190 nan 0.000 0.487 87 T N -0.897 113.680 114.554 0.039 0.000 3.092 87 T HA 0.261 4.615 4.350 0.008 0.000 0.273 87 T C 0.146 174.805 174.700 -0.069 0.000 0.898 87 T CA -0.042 62.074 62.100 0.026 0.000 0.868 87 T CB 0.108 69.033 68.868 0.096 0.000 1.228 87 T HN 0.725 nan 8.240 nan 0.000 0.555 88 H N 1.269 120.378 119.070 0.064 0.000 2.990 88 H HA 0.729 5.289 4.556 0.008 0.000 0.343 88 H C -1.607 173.775 175.328 0.090 0.000 1.270 88 H CA -0.964 55.130 56.048 0.077 0.000 1.118 88 H CB 1.330 31.144 29.762 0.087 0.000 1.861 88 H HN 0.278 nan 8.280 nan 0.000 0.544 89 D N 0.751 121.278 120.400 0.211 0.000 2.457 89 D HA 0.257 4.902 4.640 0.008 0.000 0.240 89 D C 0.170 176.532 176.300 0.103 0.000 1.041 89 D CA -0.827 53.257 54.000 0.140 0.000 0.861 89 D CB 1.624 42.491 40.800 0.111 0.000 1.394 89 D HN 0.696 nan 8.370 nan 0.000 0.473 90 I N -0.812 119.794 120.570 0.061 0.000 4.026 90 I HA 0.145 4.319 4.170 0.008 0.000 0.324 90 I C 0.821 176.937 176.117 -0.002 0.000 1.474 90 I CA -0.423 60.918 61.300 0.069 0.000 1.107 90 I CB 0.293 38.310 38.000 0.029 0.000 1.345 90 I HN 0.298 nan 8.210 nan 0.000 0.531 91 T N -0.568 113.981 114.554 -0.009 0.000 3.052 91 T HA -0.107 4.247 4.350 0.008 0.000 0.270 91 T C 1.667 176.317 174.700 -0.084 0.000 1.147 91 T CA 1.404 63.499 62.100 -0.009 0.000 1.089 91 T CB -0.539 68.347 68.868 0.029 0.000 0.875 91 T HN 0.620 nan 8.240 nan 0.000 0.541 92 R N 0.425 120.799 120.500 -0.209 0.000 2.062 92 R HA 0.052 4.397 4.340 0.008 0.000 0.231 92 R C 2.093 178.208 176.300 -0.309 0.000 1.136 92 R CA 1.384 57.274 56.100 -0.350 0.000 0.948 92 R CB -1.114 28.861 30.300 -0.542 0.000 0.845 92 R HN 0.444 nan 8.270 nan 0.000 0.430 93 Y N 0.805 121.062 120.300 -0.071 0.000 2.097 93 Y HA -0.081 4.474 4.550 0.008 0.000 0.282 93 Y C 1.252 177.091 175.900 -0.103 0.000 1.152 93 Y CA 0.647 58.691 58.100 -0.094 0.000 1.136 93 Y CB 0.016 38.404 38.460 -0.120 0.000 0.975 93 Y HN 0.071 nan 8.280 nan 0.000 0.498 94 S N -0.830 114.910 115.700 0.066 0.000 2.526 94 S HA 0.270 4.745 4.470 0.008 0.000 0.293 94 S C 0.082 174.709 174.600 0.044 0.000 1.092 94 S CA -0.968 57.247 58.200 0.025 0.000 0.980 94 S CB 1.137 64.320 63.200 -0.028 0.000 1.048 94 S HN 0.311 nan 8.310 nan 0.000 0.483 95 K N 2.027 122.451 120.400 0.040 0.000 2.372 95 K HA 0.484 4.808 4.320 0.008 0.000 0.200 95 K C 0.439 177.069 176.600 0.050 0.000 1.022 95 K CA -0.297 56.014 56.287 0.040 0.000 1.125 95 K CB 0.330 32.838 32.500 0.013 0.000 0.855 95 K HN 0.413 nan 8.250 nan 0.000 0.524 96 A N 2.136 125.003 122.820 0.080 0.000 2.450 96 A HA 0.127 4.452 4.320 0.008 0.000 0.255 96 A C 0.660 178.257 177.584 0.021 0.000 1.096 96 A CA -0.430 51.613 52.037 0.009 0.000 0.778 96 A CB 0.451 19.419 19.000 -0.053 0.000 1.031 96 A HN 0.314 nan 8.150 nan 0.000 0.494 97 K N 1.864 122.241 120.400 -0.039 0.000 2.020 97 K HA -0.172 4.153 4.320 0.008 0.000 0.212 97 K C 1.754 178.315 176.600 -0.064 0.000 1.050 97 K CA 1.673 57.949 56.287 -0.019 0.000 0.929 97 K CB -0.471 32.016 32.500 -0.022 0.000 0.714 97 K HN 0.504 nan 8.250 nan 0.000 0.443 98 V N 0.844 120.622 119.914 -0.226 0.000 2.357 98 V HA -0.266 3.858 4.120 0.008 0.000 0.257 98 V C 1.740 177.710 176.094 -0.206 0.000 1.082 98 V CA 1.877 63.985 62.300 -0.320 0.000 1.078 98 V CB -0.482 30.925 31.823 -0.694 0.000 0.663 98 V HN 0.219 nan 8.190 nan 0.000 0.455 99 F N -0.484 119.486 119.950 0.034 0.000 2.749 99 F HA 0.156 4.687 4.527 0.008 0.000 0.300 99 F C 2.047 177.881 175.800 0.055 0.000 1.103 99 F CA 0.284 58.335 58.000 0.084 0.000 1.342 99 F CB -0.488 38.538 39.000 0.043 0.000 1.098 99 F HN 0.279 nan 8.300 nan 0.000 0.586 100 E N 1.569 121.888 120.200 0.198 0.000 2.501 100 E HA -0.216 4.139 4.350 0.008 0.000 0.203 100 E C -0.601 176.145 176.600 0.245 0.000 1.072 100 E CA 0.910 57.420 56.400 0.183 0.000 0.885 100 E CB -0.599 29.200 29.700 0.165 0.000 0.813 100 E HN 0.608 nan 8.360 nan 0.000 0.556 101 H N -2.450 116.689 119.070 0.115 0.000 3.539 101 H HA 0.144 4.705 4.556 0.008 0.000 0.392 101 H C -0.884 174.483 175.328 0.066 0.000 1.684 101 H CA -0.663 55.429 56.048 0.072 0.000 1.639 101 H CB -1.112 28.678 29.762 0.046 0.000 2.665 101 H HN -0.007 nan 8.280 nan 0.000 0.353 102 I N 3.569 124.213 120.570 0.123 0.000 3.163 102 I HA -0.003 4.171 4.170 0.008 0.000 0.332 102 I C 1.643 177.779 176.117 0.031 0.000 1.205 102 I CA 2.611 63.946 61.300 0.059 0.000 1.473 102 I CB -0.083 37.952 38.000 0.058 0.000 1.300 102 I HN 1.220 nan 8.210 nan 0.000 0.532 103 G N 4.985 113.758 108.800 -0.044 0.000 2.234 103 G HA2 -0.276 3.688 3.960 0.008 0.000 0.235 103 G HA3 -0.276 3.688 3.960 0.008 0.000 0.235 103 G C 0.462 175.302 174.900 -0.099 0.000 0.997 103 G CA 0.209 45.288 45.100 -0.034 0.000 0.623 103 G HN 0.650 nan 8.290 nan 0.000 0.514 104 K N 0.975 121.220 120.400 -0.258 0.000 2.382 104 K HA 0.487 4.811 4.320 0.008 0.000 0.275 104 K C 0.116 176.621 176.600 -0.158 0.000 1.009 104 K CA -0.120 55.957 56.287 -0.350 0.000 0.970 104 K CB 0.229 32.336 32.500 -0.654 0.000 0.934 104 K HN 0.278 nan 8.250 nan 0.000 0.479 105 R N 2.502 122.956 120.500 -0.077 0.000 2.483 105 R HA 0.261 4.605 4.340 0.008 0.000 0.303 105 R C -1.179 175.186 176.300 0.108 0.000 0.987 105 R CA -0.648 55.465 56.100 0.022 0.000 0.881 105 R CB 2.226 32.492 30.300 -0.057 0.000 1.177 105 R HN 0.652 nan 8.270 nan 0.000 0.451 106 T N 3.853 118.545 114.554 0.230 0.000 2.885 106 T HA 0.422 4.776 4.350 0.008 0.000 0.285 106 T C -2.585 172.316 174.700 0.335 0.000 1.019 106 T CA -1.971 60.281 62.100 0.253 0.000 1.010 106 T CB 2.112 71.147 68.868 0.278 0.000 1.022 106 T HN 0.232 nan 8.240 nan 0.000 0.466 107 P HA 0.479 nan 4.420 nan 0.000 0.275 107 P C -0.729 176.786 177.300 0.357 0.000 1.228 107 P CA -0.579 62.711 63.100 0.317 0.000 0.786 107 P CB 0.355 32.203 31.700 0.248 0.000 0.927 108 I N -1.405 119.320 120.570 0.258 0.000 2.894 108 I HA 0.895 5.070 4.170 0.008 0.000 0.302 108 I C -1.522 174.629 176.117 0.057 0.000 1.188 108 I CA -1.450 59.877 61.300 0.045 0.000 1.014 108 I CB 2.514 40.351 38.000 -0.273 0.000 1.242 108 I HN 0.287 nan 8.210 nan 0.000 0.430 109 A N 4.563 127.332 122.820 -0.085 0.000 2.356 109 A HA 0.941 5.266 4.320 0.008 0.000 0.323 109 A C -1.093 176.270 177.584 -0.368 0.000 1.119 109 A CA -0.700 51.134 52.037 -0.337 0.000 0.790 109 A CB 1.955 20.837 19.000 -0.196 0.000 1.273 109 A HN 0.683 nan 8.150 nan 0.000 0.452 110 V N 1.034 120.665 119.914 -0.472 0.000 2.891 110 V HA 0.549 4.674 4.120 0.008 0.000 0.304 110 V C -0.486 175.278 176.094 -0.549 0.000 1.171 110 V CA -0.548 61.418 62.300 -0.556 0.000 0.943 110 V CB 2.101 33.502 31.823 -0.703 0.000 1.037 110 V HN 0.958 nan 8.190 nan 0.000 0.427 111 R N 2.675 122.797 120.500 -0.629 0.000 2.513 111 R HA 0.712 5.056 4.340 0.008 0.000 0.301 111 R C -1.712 174.176 176.300 -0.688 0.000 0.968 111 R CA -0.402 55.429 56.100 -0.448 0.000 0.872 111 R CB 1.551 31.762 30.300 -0.149 0.000 1.177 111 R HN 0.586 nan 8.270 nan 0.000 0.444 112 F N 1.370 121.083 119.950 -0.394 0.000 2.470 112 F HA 0.600 5.132 4.527 0.008 0.000 0.329 112 F C 0.465 176.068 175.800 -0.328 0.000 1.072 112 F CA -0.296 57.358 58.000 -0.576 0.000 0.989 112 F CB 2.177 40.445 39.000 -1.221 0.000 1.193 112 F HN 0.555 nan 8.300 nan 0.000 0.481 113 S N -1.045 114.658 115.700 0.005 0.000 2.645 113 S HA 0.544 5.019 4.470 0.008 0.000 0.268 113 S C -0.765 173.936 174.600 0.167 0.000 1.110 113 S CA -0.914 57.370 58.200 0.139 0.000 0.823 113 S CB 1.005 64.331 63.200 0.210 0.000 1.091 113 S HN 0.746 nan 8.310 nan 0.000 0.466 114 T N -1.090 113.538 114.554 0.122 0.000 2.902 114 T HA 0.722 5.076 4.350 0.008 0.000 0.287 114 T C 0.973 175.564 174.700 -0.182 0.000 1.048 114 T CA 0.001 62.124 62.100 0.039 0.000 0.941 114 T CB 0.328 69.229 68.868 0.055 0.000 1.432 114 T HN 0.871 nan 8.240 nan 0.000 0.586 115 V N -0.613 119.155 119.914 -0.243 0.000 3.090 115 V HA 0.381 4.506 4.120 0.008 0.000 0.237 115 V C 2.476 178.452 176.094 -0.196 0.000 1.209 115 V CA 0.678 62.717 62.300 -0.434 0.000 1.209 115 V CB -0.664 30.994 31.823 -0.276 0.000 0.971 115 V HN 1.006 nan 8.190 nan 0.000 0.477 116 A N 0.443 123.189 122.820 -0.123 0.000 2.013 116 A HA 0.515 4.840 4.320 0.008 0.000 0.204 116 A C 1.570 179.095 177.584 -0.098 0.000 1.262 116 A CA 0.770 52.727 52.037 -0.133 0.000 0.800 116 A CB -0.596 18.302 19.000 -0.170 0.000 0.909 116 A HN 0.516 nan 8.150 nan 0.000 0.472 117 G N 1.174 109.936 108.800 -0.064 0.000 2.491 117 G HA2 0.404 4.368 3.960 0.008 0.000 0.238 117 G HA3 0.404 4.368 3.960 0.008 0.000 0.238 117 G C 0.019 174.911 174.900 -0.013 0.000 1.277 117 G CA -0.234 44.843 45.100 -0.038 0.000 0.851 117 G HN 0.526 nan 8.290 nan 0.000 0.573 118 E N 1.205 121.400 120.200 -0.008 0.000 2.561 118 E HA 0.198 4.553 4.350 0.008 0.000 0.254 118 E C 1.176 177.798 176.600 0.038 0.000 1.213 118 E CA -0.640 55.768 56.400 0.014 0.000 0.995 118 E CB 0.452 30.154 29.700 0.003 0.000 1.233 118 E HN 0.286 nan 8.360 nan 0.000 0.556 119 S N -0.086 115.646 115.700 0.054 0.000 2.420 119 S HA -0.118 4.356 4.470 0.008 0.000 0.237 119 S C 1.504 176.134 174.600 0.049 0.000 1.023 119 S CA 1.469 59.709 58.200 0.066 0.000 0.991 119 S CB -0.399 62.843 63.200 0.071 0.000 0.792 119 S HN 0.698 nan 8.310 nan 0.000 0.488 120 G N 0.975 109.797 108.800 0.037 0.000 3.189 120 G HA2 0.224 4.188 3.960 0.008 0.000 0.225 120 G HA3 0.224 4.188 3.960 0.008 0.000 0.225 120 G C 0.473 175.392 174.900 0.030 0.000 1.159 120 G CA 0.157 45.275 45.100 0.029 0.000 0.763 120 G HN 0.549 nan 8.290 nan 0.000 0.549 121 S N 0.014 115.734 115.700 0.033 0.000 2.641 121 S HA 0.599 5.074 4.470 0.008 0.000 0.251 121 S C 0.420 175.046 174.600 0.042 0.000 1.332 121 S CA 0.062 58.281 58.200 0.031 0.000 0.968 121 S CB 1.210 64.423 63.200 0.021 0.000 0.987 121 S HN 0.674 nan 8.310 nan 0.000 0.587 122 A N -0.094 122.750 122.820 0.040 0.000 2.312 122 A HA 0.525 4.849 4.320 0.008 0.000 0.326 122 A C 0.505 178.124 177.584 0.059 0.000 1.172 122 A CA -0.729 51.337 52.037 0.048 0.000 0.821 122 A CB 0.388 19.412 19.000 0.041 0.000 1.166 122 A HN 0.780 nan 8.150 nan 0.000 0.493 123 D N 0.891 121.339 120.400 0.080 0.000 2.123 123 D HA -0.090 4.555 4.640 0.008 0.000 0.196 123 D C 1.274 177.616 176.300 0.070 0.000 0.992 123 D CA 2.343 56.408 54.000 0.107 0.000 0.833 123 D CB -0.156 40.731 40.800 0.146 0.000 0.954 123 D HN 0.646 nan 8.370 nan 0.000 0.455 124 T N -0.207 114.355 114.554 0.014 0.000 4.098 124 T HA 0.386 4.741 4.350 0.008 0.000 0.291 124 T C 0.228 174.915 174.700 -0.021 0.000 1.440 124 T CA -0.671 61.399 62.100 -0.049 0.000 1.164 124 T CB -0.518 68.238 68.868 -0.188 0.000 1.313 124 T HN -0.021 nan 8.240 nan 0.000 0.951 125 V N -0.275 119.645 119.914 0.010 0.000 2.876 125 V HA 0.665 4.790 4.120 0.008 0.000 0.312 125 V C -0.133 175.970 176.094 0.015 0.000 1.085 125 V CA -1.781 60.529 62.300 0.015 0.000 0.945 125 V CB 1.999 33.835 31.823 0.022 0.000 1.017 125 V HN 0.643 nan 8.190 nan 0.000 0.428 126 R N 2.673 123.171 120.500 -0.002 0.000 2.370 126 R HA 0.530 4.874 4.340 0.008 0.000 0.309 126 R C -0.931 175.353 176.300 -0.027 0.000 1.059 126 R CA 0.554 56.631 56.100 -0.039 0.000 0.981 126 R CB 0.036 30.262 30.300 -0.123 0.000 0.972 126 R HN 1.039 nan 8.270 nan 0.000 0.437 127 D N 3.885 124.293 120.400 0.013 0.000 2.884 127 D HA 0.201 4.846 4.640 0.008 0.000 0.255 127 D C -2.779 173.592 176.300 0.119 0.000 1.142 127 D CA -0.951 53.088 54.000 0.064 0.000 0.726 127 D CB 1.569 42.391 40.800 0.037 0.000 1.436 127 D HN 0.246 nan 8.370 nan 0.000 0.441 128 P HA 0.351 nan 4.420 nan 0.000 0.276 128 P C -0.960 176.459 177.300 0.199 0.000 1.264 128 P CA -0.101 63.134 63.100 0.225 0.000 0.815 128 P CB 0.383 32.288 31.700 0.342 0.000 1.121 129 R N -0.859 119.786 120.500 0.241 0.000 2.549 129 R HA 0.502 4.847 4.340 0.008 0.000 0.291 129 R C -0.304 176.173 176.300 0.294 0.000 1.164 129 R CA -0.229 56.018 56.100 0.244 0.000 0.973 129 R CB 0.737 31.180 30.300 0.239 0.000 1.210 129 R HN 0.651 nan 8.270 nan 0.000 0.422 130 G N 1.914 110.928 108.800 0.357 0.000 2.554 130 G HA2 0.281 4.245 3.960 0.008 0.000 0.238 130 G HA3 0.281 4.245 3.960 0.008 0.000 0.238 130 G C -0.985 173.990 174.900 0.126 0.000 1.259 130 G CA 0.281 45.534 45.100 0.254 0.000 0.843 130 G HN 0.449 nan 8.290 nan 0.000 0.582 131 F N 1.701 121.525 119.950 -0.211 0.000 3.282 131 F HA 0.558 5.089 4.527 0.007 0.000 0.398 131 F C -0.157 175.324 175.800 -0.533 0.000 1.205 131 F CA -1.669 56.093 58.000 -0.397 0.000 1.273 131 F CB 0.446 39.311 39.000 -0.225 0.000 2.153 131 F HN 0.708 nan 8.300 nan 0.000 0.680 132 A N 3.569 126.144 122.820 -0.408 0.000 2.292 132 A HA 0.821 5.146 4.320 0.008 0.000 0.319 132 A C -1.334 175.695 177.584 -0.925 0.000 1.206 132 A CA -0.535 50.985 52.037 -0.862 0.000 0.835 132 A CB 1.245 19.340 19.000 -1.508 0.000 1.164 132 A HN 0.355 nan 8.150 nan 0.000 0.505 133 V N 2.961 122.391 119.914 -0.806 0.000 2.487 133 V HA 0.434 4.558 4.120 0.008 0.000 0.298 133 V C 0.033 175.683 176.094 -0.741 0.000 1.028 133 V CA -0.692 61.124 62.300 -0.806 0.000 0.860 133 V CB 1.542 32.694 31.823 -1.118 0.000 0.991 133 V HN 0.932 nan 8.190 nan 0.000 0.427 134 K N 3.976 124.066 120.400 -0.516 0.000 2.182 134 K HA 0.676 5.000 4.320 0.008 0.000 0.262 134 K C -1.785 174.336 176.600 -0.798 0.000 0.957 134 K CA -0.494 55.456 56.287 -0.562 0.000 0.842 134 K CB 1.199 33.361 32.500 -0.562 0.000 1.099 134 K HN 0.500 nan 8.250 nan 0.000 0.438 135 F N 3.853 123.454 119.950 -0.581 0.000 2.460 135 F HA 0.299 4.831 4.527 0.008 0.000 0.341 135 F C -0.812 174.772 175.800 -0.360 0.000 1.130 135 F CA -0.784 56.989 58.000 -0.379 0.000 0.962 135 F CB 1.121 39.932 39.000 -0.315 0.000 1.171 135 F HN 0.423 nan 8.300 nan 0.000 0.436 136 Y N 1.829 122.136 120.300 0.011 0.000 2.636 136 Y HA 0.286 4.839 4.550 0.006 0.000 0.341 136 Y C 1.016 176.862 175.900 -0.091 0.000 1.169 136 Y CA -0.852 57.165 58.100 -0.138 0.000 1.498 136 Y CB 0.023 38.243 38.460 -0.399 0.000 1.362 136 Y HN 0.584 nan 8.280 nan 0.000 0.494 137 T N -2.037 112.551 114.554 0.056 0.000 2.849 137 T HA 0.214 4.569 4.350 0.008 0.000 0.276 137 T C 0.924 175.618 174.700 -0.011 0.000 0.971 137 T CA -0.600 61.513 62.100 0.023 0.000 0.949 137 T CB 1.105 69.963 68.868 -0.016 0.000 1.093 137 T HN 0.485 nan 8.240 nan 0.000 0.545 138 E N -0.275 119.915 120.200 -0.016 0.000 2.299 138 E HA 0.105 4.459 4.350 0.008 0.000 0.193 138 E C 0.884 177.472 176.600 -0.020 0.000 0.998 138 E CA 0.411 56.801 56.400 -0.017 0.000 0.851 138 E CB 0.027 29.724 29.700 -0.004 0.000 0.795 138 E HN 0.552 nan 8.360 nan 0.000 0.492 139 D N 0.311 120.694 120.400 -0.028 0.000 2.370 139 D HA 0.241 4.885 4.640 0.008 0.000 0.230 139 D C 0.490 176.775 176.300 -0.026 0.000 1.143 139 D CA 0.640 54.622 54.000 -0.030 0.000 0.834 139 D CB 0.163 40.935 40.800 -0.047 0.000 0.944 139 D HN 0.175 nan 8.370 nan 0.000 0.504 140 G N 0.556 109.342 108.800 -0.023 0.000 2.631 140 G HA2 -0.226 3.739 3.960 0.008 0.000 0.504 140 G HA3 -0.226 3.739 3.960 0.008 0.000 0.504 140 G C -0.325 174.564 174.900 -0.017 0.000 1.306 140 G CA -1.018 44.069 45.100 -0.022 0.000 0.897 140 G HN 0.162 nan 8.290 nan 0.000 0.520 141 N N -0.753 117.924 118.700 -0.039 0.000 2.444 141 N HA 0.522 5.267 4.740 0.008 0.000 0.255 141 N C -0.478 175.062 175.510 0.050 0.000 1.255 141 N CA 0.291 53.294 53.050 -0.078 0.000 0.933 141 N CB 0.812 39.174 38.487 -0.208 0.000 1.143 141 N HN 0.794 nan 8.380 nan 0.000 0.453 142 W N 2.614 123.823 121.300 -0.153 0.000 2.517 142 W HA 0.351 5.015 4.660 0.007 0.000 0.301 142 W C -1.526 174.945 176.519 -0.080 0.000 1.002 142 W CA -0.845 56.419 57.345 -0.136 0.000 1.415 142 W CB 0.338 29.660 29.460 -0.230 0.000 1.275 142 W HN 0.369 nan 8.180 nan 0.000 0.413 143 D N 5.128 125.411 120.400 -0.195 0.000 2.210 143 D HA 0.315 4.959 4.640 0.008 0.000 0.249 143 D C -0.831 175.149 176.300 -0.534 0.000 1.062 143 D CA -0.513 53.276 54.000 -0.351 0.000 0.891 143 D CB 2.711 43.438 40.800 -0.122 0.000 1.186 143 D HN 0.482 nan 8.370 nan 0.000 0.432 144 L N 1.807 122.616 121.223 -0.690 0.000 2.433 144 L HA 0.188 4.532 4.340 0.008 0.000 0.256 144 L C -1.076 175.483 176.870 -0.519 0.000 1.063 144 L CA -0.600 53.840 54.840 -0.667 0.000 0.922 144 L CB 1.209 42.704 42.059 -0.941 0.000 1.238 144 L HN 0.083 nan 8.230 nan 0.000 0.466 145 V N 4.650 124.333 119.914 -0.384 0.000 2.229 145 V HA 0.439 4.563 4.120 0.008 0.000 0.245 145 V C 1.219 177.166 176.094 -0.245 0.000 1.243 145 V CA 0.236 62.313 62.300 -0.371 0.000 1.176 145 V CB -0.572 31.014 31.823 -0.395 0.000 1.323 145 V HN 0.775 nan 8.190 nan 0.000 0.499 146 G N 2.837 111.501 108.800 -0.227 0.000 2.488 146 G HA2 0.534 4.499 3.960 0.008 0.000 0.318 146 G HA3 0.534 4.499 3.960 0.008 0.000 0.318 146 G C -0.533 174.319 174.900 -0.080 0.000 1.188 146 G CA -0.555 44.472 45.100 -0.122 0.000 0.944 146 G HN 0.480 nan 8.290 nan 0.000 0.495 147 N N -1.723 116.969 118.700 -0.013 0.000 2.653 147 N HA 0.198 4.942 4.740 0.008 0.000 0.294 147 N C 0.540 176.135 175.510 0.141 0.000 1.305 147 N CA -0.683 52.434 53.050 0.111 0.000 0.827 147 N CB 1.517 40.080 38.487 0.127 0.000 1.415 147 N HN 0.652 nan 8.380 nan 0.000 0.546 148 N N -2.112 116.719 118.700 0.218 0.000 2.276 148 N HA 0.053 4.797 4.740 0.008 0.000 0.212 148 N C -0.447 175.272 175.510 0.349 0.000 1.127 148 N CA -0.205 53.005 53.050 0.267 0.000 0.834 148 N CB 0.560 39.217 38.487 0.282 0.000 1.014 148 N HN 0.202 nan 8.380 nan 0.000 0.491 149 T N 0.294 114.973 114.554 0.209 0.000 2.876 149 T HA 0.351 4.705 4.350 0.008 0.000 0.289 149 T C -2.206 172.304 174.700 -0.317 0.000 1.014 149 T CA -2.268 59.808 62.100 -0.041 0.000 0.986 149 T CB 1.712 70.588 68.868 0.013 0.000 1.021 149 T HN -0.122 nan 8.240 nan 0.000 0.458 150 P HA 0.172 nan 4.420 nan 0.000 0.231 150 P C 0.542 177.583 177.300 -0.432 0.000 1.168 150 P CA 0.393 63.047 63.100 -0.745 0.000 0.779 150 P CB -0.174 30.970 31.700 -0.926 0.000 0.844 151 I N -6.032 114.304 120.570 -0.391 0.000 3.522 151 I HA 0.693 4.867 4.170 0.008 0.000 0.292 151 I C -0.440 175.536 176.117 -0.235 0.000 1.147 151 I CA -1.494 59.568 61.300 -0.398 0.000 1.032 151 I CB 1.388 38.964 38.000 -0.707 0.000 1.337 151 I HN -0.255 nan 8.210 nan 0.000 0.496 152 F N -1.291 118.370 119.950 -0.481 0.000 2.923 152 F HA 0.444 4.975 4.527 0.008 0.000 0.323 152 F C -0.324 175.168 175.800 -0.513 0.000 1.189 152 F CA -0.766 56.960 58.000 -0.457 0.000 0.930 152 F CB 1.695 40.571 39.000 -0.207 0.000 1.414 152 F HN 0.373 nan 8.300 nan 0.000 0.496 153 F N 1.932 121.439 119.950 -0.738 0.000 2.416 153 F HA 0.211 4.742 4.527 0.007 0.000 0.296 153 F C 0.465 176.079 175.800 -0.310 0.000 1.099 153 F CA 0.576 58.184 58.000 -0.655 0.000 1.427 153 F CB 0.117 38.485 39.000 -1.053 0.000 1.079 153 F HN 0.090 nan 8.300 nan 0.000 0.536 154 I N -2.346 118.282 120.570 0.097 0.000 2.894 154 I HA 0.443 4.618 4.170 0.008 0.000 0.302 154 I C 0.234 176.459 176.117 0.180 0.000 1.188 154 I CA -1.097 60.300 61.300 0.161 0.000 1.014 154 I CB 2.388 40.540 38.000 0.253 0.000 1.242 154 I HN -0.100 nan 8.210 nan 0.000 0.430 155 R N 0.379 120.951 120.500 0.120 0.000 2.362 155 R HA 0.358 4.702 4.340 0.008 0.000 0.227 155 R C -0.472 175.894 176.300 0.110 0.000 0.905 155 R CA -0.233 55.928 56.100 0.103 0.000 1.067 155 R CB 0.158 30.498 30.300 0.066 0.000 1.078 155 R HN 0.621 nan 8.270 nan 0.000 0.516 156 D N 0.241 120.723 120.400 0.136 0.000 2.696 156 D HA 0.305 4.949 4.640 0.008 0.000 0.251 156 D C 0.498 176.894 176.300 0.160 0.000 1.188 156 D CA -0.404 53.669 54.000 0.122 0.000 0.876 156 D CB 2.045 42.906 40.800 0.102 0.000 1.334 156 D HN 0.012 nan 8.370 nan 0.000 0.540 157 A N 3.888 126.780 122.820 0.121 0.000 1.948 157 A HA -0.204 4.121 4.320 0.008 0.000 0.220 157 A C 1.938 179.641 177.584 0.198 0.000 1.177 157 A CA 0.957 53.077 52.037 0.138 0.000 0.636 157 A CB -0.351 18.683 19.000 0.057 0.000 0.815 157 A HN 0.571 nan 8.150 nan 0.000 0.449 158 L N -0.342 120.969 121.223 0.146 0.000 2.270 158 L HA -0.150 4.195 4.340 0.008 0.000 0.217 158 L C 2.018 178.987 176.870 0.164 0.000 1.107 158 L CA 1.480 56.396 54.840 0.127 0.000 0.772 158 L CB -0.543 41.566 42.059 0.082 0.000 0.902 158 L HN 0.443 nan 8.230 nan 0.000 0.439 159 L N -3.175 118.187 121.223 0.231 0.000 2.529 159 L HA -0.091 4.254 4.340 0.008 0.000 0.223 159 L C 2.231 179.293 176.870 0.319 0.000 1.113 159 L CA 0.331 55.347 54.840 0.293 0.000 0.861 159 L CB -0.779 41.504 42.059 0.373 0.000 1.012 159 L HN 0.185 nan 8.230 nan 0.000 0.461 160 F N 2.737 122.796 119.950 0.181 0.000 2.011 160 F HA -0.178 4.351 4.527 0.005 0.000 0.296 160 F C -0.165 175.655 175.800 0.035 0.000 1.144 160 F CA 2.193 60.312 58.000 0.198 0.000 1.185 160 F CB -1.177 37.927 39.000 0.174 0.000 0.961 160 F HN 0.039 nan 8.300 nan 0.000 0.485 161 P HA -0.255 nan 4.420 nan 0.000 0.218 161 P C 1.797 178.684 177.300 -0.689 0.000 1.165 161 P CA 2.913 65.739 63.100 -0.457 0.000 0.922 161 P CB -0.183 31.338 31.700 -0.299 0.000 0.794 162 S N -1.788 113.656 115.700 -0.426 0.000 2.383 162 S HA -0.196 4.279 4.470 0.008 0.000 0.229 162 S C 1.616 175.790 174.600 -0.711 0.000 1.030 162 S CA 1.218 59.175 58.200 -0.405 0.000 1.002 162 S CB -1.238 61.890 63.200 -0.119 0.000 0.829 162 S HN 0.191 nan 8.310 nan 0.000 0.467 163 F N 2.302 121.737 119.950 -0.859 0.000 2.046 163 F HA -0.191 4.341 4.527 0.008 0.000 0.297 163 F C 1.964 177.274 175.800 -0.818 0.000 1.123 163 F CA 1.414 58.740 58.000 -1.123 0.000 1.199 163 F CB -0.216 38.487 39.000 -0.495 0.000 0.972 163 F HN 0.072 nan 8.300 nan 0.000 0.474 164 I N 0.863 120.776 120.570 -1.096 0.000 2.127 164 I HA -0.342 3.833 4.170 0.008 0.000 0.241 164 I C 2.442 178.209 176.117 -0.585 0.000 1.075 164 I CA 1.874 62.616 61.300 -0.929 0.000 1.334 164 I CB -1.905 35.632 38.000 -0.772 0.000 1.040 164 I HN 0.366 nan 8.210 nan 0.000 0.405 165 H N 0.784 119.521 119.070 -0.555 0.000 2.255 165 H HA -0.215 4.344 4.556 0.006 0.000 0.290 165 H C 2.436 177.482 175.328 -0.470 0.000 1.087 165 H CA 2.001 57.802 56.048 -0.410 0.000 1.213 165 H CB -0.116 29.460 29.762 -0.311 0.000 1.349 165 H HN 0.405 nan 8.280 nan 0.000 0.487 166 S N 0.513 115.948 115.700 -0.442 0.000 2.469 166 S HA -0.136 4.338 4.470 0.008 0.000 0.238 166 S C 1.760 176.014 174.600 -0.576 0.000 0.998 166 S CA 0.935 58.842 58.200 -0.489 0.000 0.957 166 S CB 0.038 62.896 63.200 -0.570 0.000 0.764 166 S HN 0.380 nan 8.310 nan 0.000 0.514 167 Q N 0.391 119.774 119.800 -0.695 0.000 2.402 167 Q HA 0.245 4.590 4.340 0.008 0.000 0.206 167 Q C 0.822 176.575 176.000 -0.412 0.000 0.919 167 Q CA 0.535 55.952 55.803 -0.644 0.000 0.923 167 Q CB 0.117 28.389 28.738 -0.777 0.000 1.048 167 Q HN 0.543 nan 8.270 nan 0.000 0.515 168 K N 0.749 120.930 120.400 -0.365 0.000 2.711 168 K HA 0.338 4.663 4.320 0.008 0.000 0.305 168 K C 0.453 176.899 176.600 -0.256 0.000 0.974 168 K CA -0.382 55.738 56.287 -0.277 0.000 1.394 168 K CB 0.099 32.453 32.500 -0.245 0.000 1.670 168 K HN -0.087 nan 8.250 nan 0.000 0.748 169 R N 1.174 121.522 120.500 -0.252 0.000 2.532 169 R HA 0.215 4.560 4.340 0.008 0.000 0.295 169 R C -0.207 175.984 176.300 -0.182 0.000 0.968 169 R CA -0.644 55.313 56.100 -0.239 0.000 0.916 169 R CB 0.778 30.854 30.300 -0.373 0.000 1.124 169 R HN 0.483 nan 8.270 nan 0.000 0.463 170 N N 2.849 121.468 118.700 -0.135 0.000 2.359 170 N HA -0.054 4.690 4.740 0.008 0.000 0.261 170 N C -1.659 173.813 175.510 -0.062 0.000 1.267 170 N CA -0.910 52.086 53.050 -0.092 0.000 0.864 170 N CB 0.748 39.199 38.487 -0.060 0.000 1.063 170 N HN 0.298 nan 8.380 nan 0.000 0.474 171 P HA -0.210 nan 4.420 nan 0.000 0.218 171 P C 0.635 177.921 177.300 -0.024 0.000 1.146 171 P CA 1.255 64.319 63.100 -0.060 0.000 0.813 171 P CB 0.199 31.848 31.700 -0.084 0.000 0.778 172 Q N -1.798 117.990 119.800 -0.019 0.000 2.200 172 Q HA -0.011 4.333 4.340 0.008 0.000 0.197 172 Q C 1.843 177.845 176.000 0.004 0.000 0.953 172 Q CA 1.218 57.014 55.803 -0.012 0.000 0.851 172 Q CB -0.161 28.569 28.738 -0.014 0.000 0.938 172 Q HN 0.056 nan 8.270 nan 0.000 0.488 173 T N -1.179 113.383 114.554 0.013 0.000 2.939 173 T HA -0.067 4.287 4.350 0.008 0.000 0.254 173 T C 0.005 174.761 174.700 0.093 0.000 1.041 173 T CA 1.141 63.257 62.100 0.026 0.000 1.142 173 T CB -0.083 68.786 68.868 0.002 0.000 0.874 173 T HN 0.551 nan 8.240 nan 0.000 0.452 174 H N -0.785 118.250 119.070 -0.058 0.000 3.257 174 H HA -0.109 4.450 4.556 0.006 0.000 0.222 174 H C -0.515 174.778 175.328 -0.058 0.000 1.143 174 H CA 0.244 56.255 56.048 -0.061 0.000 1.152 174 H CB -2.075 27.655 29.762 -0.052 0.000 1.188 174 H HN 0.267 nan 8.280 nan 0.000 0.315 175 L N 0.054 121.254 121.223 -0.038 0.000 2.400 175 L HA 0.438 4.782 4.340 0.008 0.000 0.264 175 L C 0.783 177.585 176.870 -0.114 0.000 1.061 175 L CA -1.097 53.697 54.840 -0.075 0.000 0.799 175 L CB 0.676 42.712 42.059 -0.038 0.000 1.240 175 L HN -0.073 nan 8.230 nan 0.000 0.461 176 K N 0.790 121.125 120.400 -0.109 0.000 2.298 176 K HA 0.251 4.576 4.320 0.008 0.000 0.280 176 K C -0.898 175.650 176.600 -0.085 0.000 1.032 176 K CA -0.010 56.211 56.287 -0.110 0.000 0.958 176 K CB 0.453 32.901 32.500 -0.088 0.000 0.978 176 K HN 0.362 nan 8.250 nan 0.000 0.472 177 D N 3.584 123.930 120.400 -0.090 0.000 2.686 177 D HA 0.270 4.914 4.640 0.008 0.000 0.249 177 D C -2.230 174.045 176.300 -0.041 0.000 1.260 177 D CA -2.232 51.728 54.000 -0.066 0.000 0.910 177 D CB 1.723 42.476 40.800 -0.079 0.000 1.323 177 D HN 0.132 nan 8.370 nan 0.000 0.561 178 P HA 0.050 nan 4.420 nan 0.000 0.234 178 P C 0.366 177.758 177.300 0.154 0.000 1.167 178 P CA 0.492 63.673 63.100 0.134 0.000 0.763 178 P CB 0.648 32.406 31.700 0.096 0.000 0.835 179 D N -1.487 118.936 120.400 0.039 0.000 2.201 179 D HA 0.037 4.681 4.640 0.008 0.000 0.209 179 D C 1.986 178.282 176.300 -0.007 0.000 0.961 179 D CA 1.002 55.006 54.000 0.007 0.000 0.861 179 D CB -0.443 40.341 40.800 -0.027 0.000 0.997 179 D HN 0.089 nan 8.370 nan 0.000 0.486 180 M N 0.133 119.703 119.600 -0.050 0.000 2.066 180 M HA -0.147 4.338 4.480 0.008 0.000 0.259 180 M C 2.295 178.467 176.300 -0.213 0.000 1.074 180 M CA 1.080 56.315 55.300 -0.110 0.000 1.114 180 M CB -0.686 31.826 32.600 -0.147 0.000 1.306 180 M HN -0.129 nan 8.290 nan 0.000 0.411 181 V N -0.219 119.501 119.914 -0.322 0.000 2.222 181 V HA -0.315 3.810 4.120 0.008 0.000 0.252 181 V C 1.959 177.650 176.094 -0.671 0.000 1.060 181 V CA 2.516 64.399 62.300 -0.696 0.000 1.027 181 V CB -0.860 30.596 31.823 -0.612 0.000 0.644 181 V HN 0.577 nan 8.190 nan 0.000 0.448 182 W N -0.613 120.610 121.300 -0.129 0.000 2.476 182 W HA -0.041 4.625 4.660 0.009 0.000 0.281 182 W C 2.329 178.840 176.519 -0.013 0.000 1.230 182 W CA 0.739 58.091 57.345 0.011 0.000 1.287 182 W CB -0.325 29.169 29.460 0.056 0.000 1.108 182 W HN 0.280 nan 8.180 nan 0.000 0.567 183 D N 0.156 120.630 120.400 0.123 0.000 2.108 183 D HA -0.278 4.367 4.640 0.008 0.000 0.190 183 D C 1.801 178.175 176.300 0.123 0.000 0.995 183 D CA 1.631 55.676 54.000 0.076 0.000 0.834 183 D CB -0.764 40.066 40.800 0.050 0.000 0.967 183 D HN 0.054 nan 8.370 nan 0.000 0.446 184 F N -0.053 119.858 119.950 -0.065 0.000 2.041 184 F HA -0.332 4.201 4.527 0.010 0.000 0.296 184 F C 2.205 178.056 175.800 0.086 0.000 1.147 184 F CA 2.064 60.036 58.000 -0.046 0.000 1.214 184 F CB -0.358 38.528 39.000 -0.190 0.000 0.947 184 F HN 0.140 nan 8.300 nan 0.000 0.511 185 W N 0.594 121.874 121.300 -0.033 0.000 2.325 185 W HA -0.215 4.450 4.660 0.008 0.000 0.299 185 W C 3.015 179.458 176.519 -0.126 0.000 1.215 185 W CA 1.917 59.188 57.345 -0.123 0.000 1.244 185 W CB -1.738 27.602 29.460 -0.199 0.000 1.140 185 W HN 0.278 nan 8.180 nan 0.000 0.523 186 S N -1.512 114.312 115.700 0.207 0.000 2.501 186 S HA -0.002 4.472 4.470 0.008 0.000 0.220 186 S C 1.647 176.241 174.600 -0.011 0.000 0.997 186 S CA 0.474 58.724 58.200 0.082 0.000 0.919 186 S CB -0.270 63.019 63.200 0.149 0.000 0.778 186 S HN 0.032 nan 8.310 nan 0.000 0.523 187 L N 0.976 122.176 121.223 -0.038 0.000 2.513 187 L HA 0.515 4.860 4.340 0.008 0.000 0.222 187 L C 0.162 176.939 176.870 -0.156 0.000 1.096 187 L CA 0.517 55.311 54.840 -0.077 0.000 0.857 187 L CB -0.077 41.944 42.059 -0.063 0.000 1.026 187 L HN 0.129 nan 8.230 nan 0.000 0.469 188 R N 0.049 120.412 120.500 -0.229 0.000 2.607 188 R HA 0.341 4.686 4.340 0.008 0.000 0.278 188 R C -2.158 174.031 176.300 -0.185 0.000 1.637 188 R CA -1.526 54.418 56.100 -0.260 0.000 1.325 188 R CB 0.701 30.701 30.300 -0.500 0.000 1.211 188 R HN -0.059 nan 8.270 nan 0.000 0.565 189 P HA -0.058 nan 4.420 nan 0.000 0.245 189 P C 0.722 177.931 177.300 -0.152 0.000 1.212 189 P CA 0.456 63.458 63.100 -0.163 0.000 0.774 189 P CB 0.428 32.036 31.700 -0.154 0.000 0.999 190 E N 0.890 121.015 120.200 -0.125 0.000 2.472 190 E HA -0.102 4.253 4.350 0.008 0.000 0.200 190 E C 1.371 177.894 176.600 -0.128 0.000 1.046 190 E CA 1.094 57.430 56.400 -0.107 0.000 0.871 190 E CB -0.550 29.107 29.700 -0.071 0.000 0.806 190 E HN 0.279 nan 8.360 nan 0.000 0.533 191 S N 0.242 115.854 115.700 -0.147 0.000 2.548 191 S HA 0.078 4.552 4.470 0.008 0.000 0.215 191 S C 1.903 176.346 174.600 -0.261 0.000 0.976 191 S CA -0.259 57.843 58.200 -0.164 0.000 0.908 191 S CB -0.310 62.820 63.200 -0.117 0.000 0.781 191 S HN 0.213 nan 8.310 nan 0.000 0.519 192 L N 0.695 121.773 121.223 -0.240 0.000 2.275 192 L HA 0.035 4.380 4.340 0.008 0.000 0.215 192 L C 2.613 179.419 176.870 -0.107 0.000 1.119 192 L CA 1.467 56.196 54.840 -0.187 0.000 0.790 192 L CB -0.708 41.246 42.059 -0.174 0.000 0.919 192 L HN 0.506 nan 8.230 nan 0.000 0.443 193 H N -0.532 118.340 119.070 -0.330 0.000 2.293 193 H HA -0.240 4.320 4.556 0.008 0.000 0.300 193 H C 2.359 177.189 175.328 -0.830 0.000 1.082 193 H CA 1.619 57.353 56.048 -0.524 0.000 1.308 193 H CB 0.448 29.880 29.762 -0.550 0.000 1.375 193 H HN 0.246 nan 8.280 nan 0.000 0.495 194 Q N 0.213 119.567 119.800 -0.745 0.000 2.163 194 Q HA -0.035 4.309 4.340 0.008 0.000 0.198 194 Q C 2.290 177.993 176.000 -0.495 0.000 0.954 194 Q CA 0.986 56.240 55.803 -0.914 0.000 0.851 194 Q CB -0.141 27.809 28.738 -1.313 0.000 0.928 194 Q HN 0.300 nan 8.270 nan 0.000 0.459 195 V N 0.501 120.222 119.914 -0.322 0.000 2.453 195 V HA -0.280 3.844 4.120 0.008 0.000 0.252 195 V C 2.033 178.253 176.094 0.209 0.000 1.068 195 V CA 2.113 64.354 62.300 -0.098 0.000 1.070 195 V CB -0.472 31.110 31.823 -0.401 0.000 0.664 195 V HN 0.413 nan 8.190 nan 0.000 0.461 196 S N -1.175 114.596 115.700 0.119 0.000 2.406 196 S HA 0.032 4.506 4.470 0.008 0.000 0.224 196 S C 1.728 176.577 174.600 0.416 0.000 1.030 196 S CA 0.864 59.275 58.200 0.353 0.000 0.958 196 S CB -0.282 63.160 63.200 0.405 0.000 0.811 196 S HN 0.597 nan 8.310 nan 0.000 0.489 197 F N 1.061 120.912 119.950 -0.164 0.000 2.102 197 F HA -0.128 4.403 4.527 0.007 0.000 0.298 197 F C 2.264 178.089 175.800 0.041 0.000 1.105 197 F CA 0.576 58.489 58.000 -0.145 0.000 1.239 197 F CB -0.197 38.606 39.000 -0.329 0.000 0.991 197 F HN 0.194 nan 8.300 nan 0.000 0.474 198 L N -0.434 120.927 121.223 0.230 0.000 2.044 198 L HA -0.141 4.203 4.340 0.008 0.000 0.205 198 L C 1.483 178.350 176.870 -0.005 0.000 1.075 198 L CA 1.641 56.536 54.840 0.092 0.000 0.747 198 L CB -0.644 41.462 42.059 0.078 0.000 0.903 198 L HN -0.069 nan 8.230 nan 0.000 0.435 199 F N -0.045 120.028 119.950 0.205 0.000 2.754 199 F HA 0.115 4.647 4.527 0.008 0.000 0.303 199 F C 1.501 177.428 175.800 0.212 0.000 1.196 199 F CA 0.237 58.365 58.000 0.212 0.000 1.416 199 F CB -1.044 38.094 39.000 0.230 0.000 1.092 199 F HN 0.169 nan 8.300 nan 0.000 0.541 200 S N -1.385 114.506 115.700 0.319 0.000 2.738 200 S HA 0.193 4.667 4.470 0.008 0.000 0.284 200 S C 1.066 175.767 174.600 0.170 0.000 1.146 200 S CA -0.731 57.629 58.200 0.267 0.000 0.997 200 S CB 1.006 64.406 63.200 0.334 0.000 1.081 200 S HN 0.039 nan 8.310 nan 0.000 0.553 201 D N 0.424 120.905 120.400 0.134 0.000 2.271 201 D HA -0.066 4.578 4.640 0.008 0.000 0.207 201 D C 1.596 177.947 176.300 0.084 0.000 0.983 201 D CA 1.049 55.105 54.000 0.092 0.000 0.878 201 D CB -0.189 40.652 40.800 0.069 0.000 0.920 201 D HN 0.465 nan 8.370 nan 0.000 0.479 202 R N 0.119 120.678 120.500 0.097 0.000 2.319 202 R HA 0.103 4.447 4.340 0.008 0.000 0.204 202 R C 1.984 178.339 176.300 0.091 0.000 0.954 202 R CA 0.296 56.450 56.100 0.089 0.000 1.066 202 R CB -0.069 30.270 30.300 0.066 0.000 0.991 202 R HN 0.138 nan 8.270 nan 0.000 0.486 203 G N 1.924 110.773 108.800 0.081 0.000 2.491 203 G HA2 -0.190 3.775 3.960 0.008 0.000 0.218 203 G HA3 -0.190 3.775 3.960 0.008 0.000 0.218 203 G C 0.826 175.752 174.900 0.044 0.000 1.180 203 G CA 0.596 45.722 45.100 0.043 0.000 0.774 203 G HN 0.259 nan 8.290 nan 0.000 0.562 204 I N 1.049 121.647 120.570 0.047 0.000 2.466 204 I HA 0.323 4.498 4.170 0.008 0.000 0.279 204 I C -2.751 173.397 176.117 0.052 0.000 1.033 204 I CA -2.246 59.081 61.300 0.044 0.000 1.123 204 I CB 2.516 40.523 38.000 0.011 0.000 1.237 204 I HN -0.119 nan 8.210 nan 0.000 0.460 205 P HA 0.015 nan 4.420 nan 0.000 0.272 205 P C -0.305 177.042 177.300 0.078 0.000 1.240 205 P CA -0.216 62.948 63.100 0.107 0.000 0.791 205 P CB 0.684 32.485 31.700 0.168 0.000 0.978 206 D N 1.215 121.672 120.400 0.096 0.000 2.845 206 D HA 0.291 4.936 4.640 0.008 0.000 0.235 206 D C 0.582 177.026 176.300 0.240 0.000 1.158 206 D CA 0.511 54.572 54.000 0.101 0.000 0.990 206 D CB -1.271 39.539 40.800 0.015 0.000 1.094 206 D HN 0.564 nan 8.370 nan 0.000 0.486 207 G N 2.032 110.933 108.800 0.168 0.000 2.746 207 G HA2 -0.246 3.719 3.960 0.008 0.000 0.685 207 G HA3 -0.246 3.719 3.960 0.008 0.000 0.685 207 G C 0.692 175.559 174.900 -0.054 0.000 1.350 207 G CA -0.566 44.542 45.100 0.014 0.000 0.837 207 G HN 0.431 nan 8.290 nan 0.000 0.564 208 H N 0.538 119.521 119.070 -0.145 0.000 2.428 208 H HA 0.015 4.576 4.556 0.008 0.000 0.296 208 H C 2.721 177.915 175.328 -0.224 0.000 1.062 208 H CA 1.574 57.374 56.048 -0.414 0.000 1.350 208 H CB 0.053 28.963 29.762 -1.420 0.000 1.403 208 H HN 0.522 nan 8.280 nan 0.000 0.533 209 R N 0.189 120.615 120.500 -0.124 0.000 2.328 209 R HA -0.041 4.303 4.340 0.008 0.000 0.207 209 R C 0.150 176.214 176.300 -0.392 0.000 1.056 209 R CA 0.634 56.607 56.100 -0.211 0.000 1.016 209 R CB 0.065 30.128 30.300 -0.394 0.000 0.872 209 R HN 0.447 nan 8.270 nan 0.000 0.471 210 H N -0.720 118.398 119.070 0.080 0.000 2.676 210 H HA 0.241 4.802 4.556 0.008 0.000 0.238 210 H C -0.576 174.843 175.328 0.152 0.000 1.276 210 H CA -0.388 55.702 56.048 0.071 0.000 0.983 210 H CB 0.327 30.115 29.762 0.043 0.000 2.000 210 H HN 0.051 nan 8.280 nan 0.000 0.584 211 M N -1.557 118.241 119.600 0.330 0.000 2.470 211 M HA 0.536 5.021 4.480 0.008 0.000 0.285 211 M C -1.706 174.899 176.300 0.508 0.000 1.213 211 M CA -1.016 54.496 55.300 0.354 0.000 0.901 211 M CB 2.806 35.600 32.600 0.325 0.000 1.718 211 M HN -0.222 nan 8.290 nan 0.000 0.469 212 D N 1.302 121.910 120.400 0.347 0.000 2.383 212 D HA 0.666 5.311 4.640 0.008 0.000 0.248 212 D C -0.223 176.041 176.300 -0.059 0.000 1.170 212 D CA 0.108 54.217 54.000 0.181 0.000 0.977 212 D CB 1.642 42.395 40.800 -0.078 0.000 1.120 212 D HN 0.877 nan 8.370 nan 0.000 0.481 213 G N -0.325 108.040 108.800 -0.725 0.000 2.542 213 G HA2 0.568 4.533 3.960 0.008 0.000 0.311 213 G HA3 0.568 4.533 3.960 0.008 0.000 0.311 213 G C -1.644 172.303 174.900 -1.589 0.000 1.298 213 G CA -0.463 43.796 45.100 -1.403 0.000 0.973 213 G HN 0.285 nan 8.290 nan 0.000 0.487 214 Y N -0.097 119.750 120.300 -0.756 0.000 2.570 214 Y HA 0.532 5.086 4.550 0.007 0.000 0.345 214 Y C 1.316 177.091 175.900 -0.209 0.000 1.014 214 Y CA -0.343 57.494 58.100 -0.437 0.000 1.063 214 Y CB 2.577 40.848 38.460 -0.315 0.000 1.272 214 Y HN 0.588 nan 8.280 nan 0.000 0.477 215 G N -0.399 108.499 108.800 0.162 0.000 2.494 215 G HA2 0.114 4.079 3.960 0.008 0.000 0.216 215 G HA3 0.114 4.079 3.960 0.008 0.000 0.216 215 G C 0.876 175.873 174.900 0.162 0.000 1.140 215 G CA 0.871 46.121 45.100 0.249 0.000 0.801 215 G HN 0.700 nan 8.290 nan 0.000 0.536 216 S N -0.985 114.708 115.700 -0.012 0.000 1.577 216 S HA -0.226 4.248 4.470 0.008 0.000 0.240 216 S C 0.929 175.340 174.600 -0.315 0.000 0.755 216 S CA 1.247 59.299 58.200 -0.247 0.000 1.398 216 S CB -1.266 61.713 63.200 -0.369 0.000 1.552 216 S HN 0.662 nan 8.310 nan 0.000 0.510 217 H N 1.591 120.586 119.070 -0.126 0.000 2.730 217 H HA 0.318 4.878 4.556 0.007 0.000 0.376 217 H C 0.417 175.430 175.328 -0.525 0.000 1.299 217 H CA 0.929 56.751 56.048 -0.376 0.000 1.447 217 H CB 0.042 29.430 29.762 -0.624 0.000 1.493 217 H HN 0.344 nan 8.280 nan 0.000 0.619 218 T N 3.247 117.515 114.554 -0.478 0.000 2.733 218 T HA 0.278 4.632 4.350 0.008 0.000 0.294 218 T C 0.116 174.513 174.700 -0.504 0.000 0.956 218 T CA -0.285 61.590 62.100 -0.375 0.000 0.987 218 T CB -0.321 68.468 68.868 -0.132 0.000 0.920 218 T HN 0.186 nan 8.240 nan 0.000 0.470 219 F N 1.773 121.831 119.950 0.181 0.000 2.377 219 F HA 0.629 5.160 4.527 0.007 0.000 0.335 219 F C 0.730 176.740 175.800 0.351 0.000 1.099 219 F CA -1.202 56.957 58.000 0.265 0.000 1.072 219 F CB 0.879 40.098 39.000 0.365 0.000 1.417 219 F HN 0.221 nan 8.300 nan 0.000 0.495 220 K N 0.999 121.683 120.400 0.472 0.000 2.376 220 K HA 0.600 4.924 4.320 0.008 0.000 0.257 220 K C -1.930 174.787 176.600 0.195 0.000 0.939 220 K CA -0.296 56.196 56.287 0.342 0.000 0.809 220 K CB 1.022 33.718 32.500 0.327 0.000 1.121 220 K HN 0.617 nan 8.250 nan 0.000 0.425 221 L N 4.587 125.865 121.223 0.090 0.000 2.322 221 L HA 0.584 4.928 4.340 0.008 0.000 0.281 221 L C -1.109 175.730 176.870 -0.051 0.000 1.014 221 L CA -1.211 53.644 54.840 0.025 0.000 0.815 221 L CB 2.012 44.069 42.059 -0.004 0.000 1.247 221 L HN 0.442 nan 8.230 nan 0.000 0.421 222 V N 3.578 123.458 119.914 -0.056 0.000 2.577 222 V HA 0.281 4.406 4.120 0.008 0.000 0.303 222 V C -0.115 175.944 176.094 -0.058 0.000 1.042 222 V CA -0.863 61.366 62.300 -0.118 0.000 0.872 222 V CB 1.828 33.581 31.823 -0.116 0.000 0.998 222 V HN 0.895 nan 8.190 nan 0.000 0.423 223 N N 3.829 122.493 118.700 -0.061 0.000 2.418 223 N HA 0.417 5.161 4.740 0.008 0.000 0.283 223 N C 1.223 176.716 175.510 -0.028 0.000 1.267 223 N CA -0.125 52.903 53.050 -0.036 0.000 0.975 223 N CB 1.652 40.108 38.487 -0.051 0.000 1.167 223 N HN 0.561 nan 8.380 nan 0.000 0.581 224 A N -0.277 122.531 122.820 -0.021 0.000 2.125 224 A HA -0.152 4.173 4.320 0.008 0.000 0.219 224 A C 1.067 178.642 177.584 -0.015 0.000 1.156 224 A CA 1.305 53.334 52.037 -0.012 0.000 0.671 224 A CB -0.452 18.543 19.000 -0.008 0.000 0.794 224 A HN 0.740 nan 8.150 nan 0.000 0.459 225 D N -1.616 118.769 120.400 -0.024 0.000 2.348 225 D HA 0.255 4.900 4.640 0.008 0.000 0.211 225 D C 1.358 177.652 176.300 -0.010 0.000 0.998 225 D CA 1.145 55.133 54.000 -0.021 0.000 0.873 225 D CB 0.225 41.006 40.800 -0.031 0.000 0.925 225 D HN 0.596 nan 8.370 nan 0.000 0.524 226 G N 1.015 109.811 108.800 -0.007 0.000 2.168 226 G HA2 -0.224 3.741 3.960 0.008 0.000 0.197 226 G HA3 -0.224 3.741 3.960 0.008 0.000 0.197 226 G C 0.008 174.927 174.900 0.032 0.000 0.997 226 G CA -0.493 44.634 45.100 0.045 0.000 0.658 226 G HN 0.287 nan 8.290 nan 0.000 0.513 227 E N 0.622 120.783 120.200 -0.065 0.000 2.259 227 E HA 0.644 4.999 4.350 0.008 0.000 0.281 227 E C 0.414 176.853 176.600 -0.269 0.000 1.027 227 E CA 0.363 56.677 56.400 -0.143 0.000 0.838 227 E CB 1.281 30.916 29.700 -0.109 0.000 1.066 227 E HN 0.657 nan 8.360 nan 0.000 0.401 228 A N 2.826 125.363 122.820 -0.471 0.000 2.380 228 A HA 0.787 5.111 4.320 0.008 0.000 0.315 228 A C -1.086 176.163 177.584 -0.558 0.000 1.101 228 A CA -0.559 51.083 52.037 -0.657 0.000 0.771 228 A CB 1.598 19.843 19.000 -1.258 0.000 1.287 228 A HN 0.428 nan 8.150 nan 0.000 0.436 229 V N 0.416 120.176 119.914 -0.257 0.000 3.178 229 V HA 0.438 4.562 4.120 0.008 0.000 0.302 229 V C -1.726 174.394 176.094 0.043 0.000 1.262 229 V CA -0.508 61.777 62.300 -0.025 0.000 1.030 229 V CB 2.254 34.097 31.823 0.033 0.000 1.074 229 V HN 0.859 nan 8.190 nan 0.000 0.438 230 Y N 1.820 122.304 120.300 0.306 0.000 2.453 230 Y HA 0.779 5.333 4.550 0.007 0.000 0.326 230 Y C 0.480 176.544 175.900 0.274 0.000 1.186 230 Y CA -0.466 57.816 58.100 0.303 0.000 1.200 230 Y CB 1.701 40.366 38.460 0.341 0.000 1.247 230 Y HN 0.952 nan 8.280 nan 0.000 0.482 231 C N -0.052 119.484 119.300 0.392 0.000 3.323 231 C HA 0.854 5.319 4.460 0.008 0.000 0.324 231 C C -1.599 173.302 174.990 -0.148 0.000 1.428 231 C CA -1.301 57.765 59.018 0.081 0.000 1.368 231 C CB 1.934 29.571 27.740 -0.171 0.000 1.731 231 C HN 0.861 nan 8.230 nan 0.000 0.455 232 K N 0.524 120.781 120.400 -0.239 0.000 2.513 232 K HA 0.594 4.918 4.320 0.008 0.000 0.251 232 K C -1.958 174.668 176.600 0.044 0.000 0.939 232 K CA -0.088 56.101 56.287 -0.164 0.000 0.793 232 K CB 1.866 34.151 32.500 -0.358 0.000 1.241 232 K HN 0.628 nan 8.250 nan 0.000 0.431 233 F N 2.511 122.587 119.950 0.210 0.000 2.420 233 F HA 0.354 4.886 4.527 0.009 0.000 0.342 233 F C 0.544 176.449 175.800 0.175 0.000 1.113 233 F CA -0.294 57.876 58.000 0.284 0.000 1.059 233 F CB 1.122 40.255 39.000 0.221 0.000 1.128 233 F HN 0.299 nan 8.300 nan 0.000 0.475 234 H N 3.667 123.003 119.070 0.443 0.000 2.689 234 H HA 0.262 4.823 4.556 0.008 0.000 0.346 234 H C -1.522 173.992 175.328 0.310 0.000 1.037 234 H CA -0.827 55.357 56.048 0.228 0.000 1.234 234 H CB 1.761 31.688 29.762 0.275 0.000 1.572 234 H HN 0.680 nan 8.280 nan 0.000 0.524 235 Y N 0.986 121.289 120.300 0.006 0.000 2.376 235 Y HA 0.432 4.986 4.550 0.007 0.000 0.326 235 Y C -0.356 175.641 175.900 0.162 0.000 0.970 235 Y CA -1.254 56.875 58.100 0.049 0.000 1.248 235 Y CB 0.891 39.284 38.460 -0.111 0.000 1.117 235 Y HN 0.161 nan 8.280 nan 0.000 0.476 236 K N 1.750 122.379 120.400 0.380 0.000 2.118 236 K HA 0.268 4.593 4.320 0.008 0.000 0.264 236 K C -0.063 176.772 176.600 0.390 0.000 1.000 236 K CA -0.755 55.735 56.287 0.338 0.000 0.929 236 K CB 2.051 34.766 32.500 0.358 0.000 1.021 236 K HN 0.747 nan 8.250 nan 0.000 0.463 237 T N 1.007 115.700 114.554 0.231 0.000 2.851 237 T HA 0.032 4.386 4.350 0.008 0.000 0.298 237 T C 0.459 175.051 174.700 -0.181 0.000 0.977 237 T CA -0.363 61.639 62.100 -0.163 0.000 1.126 237 T CB 0.216 69.052 68.868 -0.053 0.000 0.916 237 T HN 0.302 nan 8.240 nan 0.000 0.529 238 D N 3.452 123.648 120.400 -0.340 0.000 2.347 238 D HA 0.008 4.653 4.640 0.008 0.000 0.213 238 D C 1.686 177.900 176.300 -0.143 0.000 0.985 238 D CA 0.692 54.604 54.000 -0.148 0.000 0.879 238 D CB 0.346 41.082 40.800 -0.106 0.000 0.919 238 D HN 0.593 nan 8.370 nan 0.000 0.526 239 Q N 0.053 119.716 119.800 -0.228 0.000 2.398 239 Q HA 0.348 4.693 4.340 0.008 0.000 0.204 239 Q C 1.116 177.129 176.000 0.022 0.000 0.932 239 Q CA 0.406 56.123 55.803 -0.143 0.000 0.916 239 Q CB 0.478 29.017 28.738 -0.333 0.000 1.024 239 Q HN 0.155 nan 8.270 nan 0.000 0.504 240 G N -0.147 108.668 108.800 0.025 0.000 2.661 240 G HA2 -0.125 3.839 3.960 0.008 0.000 0.685 240 G HA3 -0.125 3.839 3.960 0.008 0.000 0.685 240 G C -0.630 174.365 174.900 0.158 0.000 1.298 240 G CA -0.727 44.431 45.100 0.096 0.000 0.855 240 G HN 0.003 nan 8.290 nan 0.000 0.560 241 I N 0.207 120.856 120.570 0.131 0.000 3.432 241 I HA 0.691 4.865 4.170 0.008 0.000 0.291 241 I C 0.890 177.071 176.117 0.106 0.000 1.127 241 I CA 0.099 61.483 61.300 0.140 0.000 0.962 241 I CB 1.011 39.073 38.000 0.103 0.000 1.550 241 I HN 0.831 nan 8.210 nan 0.000 0.736 242 K N 1.781 122.214 120.400 0.055 0.000 2.820 242 K HA 0.098 4.423 4.320 0.008 0.000 0.346 242 K C -1.791 174.802 176.600 -0.011 0.000 1.337 242 K CA -0.418 55.829 56.287 -0.067 0.000 1.114 242 K CB 0.495 32.772 32.500 -0.371 0.000 1.366 242 K HN 0.673 nan 8.250 nan 0.000 0.441 243 N N 3.117 121.810 118.700 -0.011 0.000 2.381 243 N HA 0.549 5.294 4.740 0.008 0.000 0.294 243 N C -0.772 174.728 175.510 -0.018 0.000 1.216 243 N CA -0.635 52.422 53.050 0.011 0.000 0.803 243 N CB 1.536 40.042 38.487 0.032 0.000 1.372 243 N HN 0.353 nan 8.380 nan 0.000 0.500 244 L N 1.367 122.576 121.223 -0.022 0.000 2.287 244 L HA 0.289 4.634 4.340 0.008 0.000 0.287 244 L C 0.717 177.573 176.870 -0.024 0.000 1.022 244 L CA -0.647 54.163 54.840 -0.050 0.000 0.814 244 L CB 1.188 43.184 42.059 -0.105 0.000 1.217 244 L HN 0.622 nan 8.230 nan 0.000 0.420 245 S N 1.341 117.030 115.700 -0.017 0.000 2.553 245 S HA -0.059 4.415 4.470 0.008 0.000 0.271 245 S C 1.320 175.923 174.600 0.004 0.000 1.362 245 S CA -0.154 58.048 58.200 0.003 0.000 1.010 245 S CB 0.896 64.097 63.200 0.003 0.000 0.865 245 S HN 0.571 nan 8.310 nan 0.000 0.543 246 V N -1.014 118.917 119.914 0.028 0.000 2.970 246 V HA -0.046 4.078 4.120 0.008 0.000 0.260 246 V C 2.071 178.179 176.094 0.024 0.000 1.100 246 V CA 1.969 64.289 62.300 0.033 0.000 1.122 246 V CB -1.146 30.715 31.823 0.064 0.000 0.721 246 V HN 0.965 nan 8.190 nan 0.000 0.483 247 E N 0.985 121.197 120.200 0.021 0.000 2.046 247 E HA -0.200 4.154 4.350 0.008 0.000 0.190 247 E C 1.846 178.445 176.600 -0.002 0.000 0.982 247 E CA 1.727 58.138 56.400 0.019 0.000 0.800 247 E CB -0.361 29.351 29.700 0.021 0.000 0.756 247 E HN 0.600 nan 8.360 nan 0.000 0.449 248 D N -0.312 120.074 120.400 -0.023 0.000 2.182 248 D HA -0.115 4.530 4.640 0.008 0.000 0.201 248 D C 1.615 177.856 176.300 -0.099 0.000 0.986 248 D CA 1.396 55.361 54.000 -0.059 0.000 0.847 248 D CB -0.205 40.553 40.800 -0.070 0.000 0.942 248 D HN 0.337 nan 8.370 nan 0.000 0.467 249 A N 0.317 123.091 122.820 -0.076 0.000 1.903 249 A HA 0.181 4.506 4.320 0.008 0.000 0.213 249 A C 2.241 179.791 177.584 -0.056 0.000 1.185 249 A CA 1.498 53.480 52.037 -0.091 0.000 0.628 249 A CB -0.551 18.415 19.000 -0.056 0.000 0.830 249 A HN 0.198 nan 8.150 nan 0.000 0.446 250 A N -0.234 122.581 122.820 -0.009 0.000 1.933 250 A HA -0.142 4.183 4.320 0.008 0.000 0.218 250 A C 2.238 179.852 177.584 0.051 0.000 1.175 250 A CA 1.645 53.706 52.037 0.039 0.000 0.628 250 A CB -0.451 18.585 19.000 0.059 0.000 0.814 250 A HN 0.507 nan 8.150 nan 0.000 0.444 251 R N -0.596 119.892 120.500 -0.019 0.000 2.066 251 R HA -0.004 4.340 4.340 0.008 0.000 0.232 251 R C 2.020 178.092 176.300 -0.380 0.000 1.131 251 R CA 1.407 57.408 56.100 -0.165 0.000 0.955 251 R CB -0.368 29.862 30.300 -0.117 0.000 0.851 251 R HN 0.533 nan 8.270 nan 0.000 0.432 252 L N 0.028 121.120 121.223 -0.219 0.000 2.131 252 L HA -0.124 4.221 4.340 0.008 0.000 0.210 252 L C 2.569 179.364 176.870 -0.125 0.000 1.092 252 L CA 1.064 55.789 54.840 -0.192 0.000 0.759 252 L CB -0.486 41.406 42.059 -0.278 0.000 0.903 252 L HN 0.306 nan 8.230 nan 0.000 0.435 253 A N -0.081 122.692 122.820 -0.078 0.000 2.024 253 A HA -0.242 4.082 4.320 0.008 0.000 0.220 253 A C 2.144 179.764 177.584 0.061 0.000 1.164 253 A CA 2.027 54.068 52.037 0.007 0.000 0.643 253 A CB -0.721 18.305 19.000 0.043 0.000 0.806 253 A HN 0.704 nan 8.150 nan 0.000 0.451 254 H N -3.196 115.878 119.070 0.007 0.000 2.481 254 H HA 0.214 4.775 4.556 0.007 0.000 0.291 254 H C 1.748 177.087 175.328 0.019 0.000 1.009 254 H CA 0.574 56.629 56.048 0.012 0.000 1.282 254 H CB -0.341 29.426 29.762 0.008 0.000 1.457 254 H HN 0.451 nan 8.280 nan 0.000 0.525 255 E N 0.885 120.806 120.200 -0.465 0.000 2.058 255 E HA -0.155 4.200 4.350 0.008 0.000 0.194 255 E C -0.104 176.461 176.600 -0.057 0.000 0.997 255 E CA 1.443 57.701 56.400 -0.237 0.000 0.801 255 E CB 0.201 29.743 29.700 -0.264 0.000 0.746 255 E HN 0.346 nan 8.360 nan 0.000 0.450 256 D N -1.722 118.664 120.400 -0.023 0.000 2.823 256 D HA 0.102 4.747 4.640 0.008 0.000 0.255 256 D C -2.145 174.198 176.300 0.071 0.000 1.257 256 D CA -1.502 52.526 54.000 0.047 0.000 0.803 256 D CB 0.939 41.803 40.800 0.107 0.000 1.384 256 D HN -0.122 nan 8.370 nan 0.000 0.541 257 P HA -0.114 nan 4.420 nan 0.000 0.218 257 P C 0.370 177.716 177.300 0.076 0.000 1.146 257 P CA 1.090 64.224 63.100 0.056 0.000 0.820 257 P CB 0.442 32.170 31.700 0.047 0.000 0.778 258 D N -2.566 117.879 120.400 0.075 0.000 2.388 258 D HA 0.014 4.658 4.640 0.008 0.000 0.221 258 D C 1.421 177.775 176.300 0.090 0.000 1.133 258 D CA -0.517 53.526 54.000 0.070 0.000 0.831 258 D CB -0.536 40.273 40.800 0.015 0.000 0.962 258 D HN 0.116 nan 8.370 nan 0.000 0.502 259 Y N 2.192 122.481 120.300 -0.018 0.000 2.038 259 Y HA -0.364 4.190 4.550 0.007 0.000 0.266 259 Y C 2.316 178.182 175.900 -0.057 0.000 1.220 259 Y CA 2.528 60.607 58.100 -0.035 0.000 1.107 259 Y CB -0.547 37.889 38.460 -0.041 0.000 0.932 259 Y HN 0.085 nan 8.280 nan 0.000 0.500 260 G N 0.257 109.104 108.800 0.079 0.000 2.448 260 G HA2 -0.190 3.775 3.960 0.008 0.000 0.219 260 G HA3 -0.190 3.775 3.960 0.008 0.000 0.219 260 G C 1.492 176.329 174.900 -0.104 0.000 1.127 260 G CA 1.154 46.141 45.100 -0.189 0.000 0.766 260 G HN 0.441 nan 8.290 nan 0.000 0.552 261 L N -0.140 121.110 121.223 0.045 0.000 2.023 261 L HA 0.015 4.360 4.340 0.008 0.000 0.205 261 L C 2.782 179.690 176.870 0.063 0.000 1.073 261 L CA 1.395 56.309 54.840 0.124 0.000 0.745 261 L CB -1.179 40.957 42.059 0.129 0.000 0.900 261 L HN 0.239 nan 8.230 nan 0.000 0.435 262 R N 0.563 121.047 120.500 -0.027 0.000 2.115 262 R HA -0.256 4.089 4.340 0.008 0.000 0.239 262 R C 2.224 178.507 176.300 -0.029 0.000 1.133 262 R CA 2.436 58.513 56.100 -0.039 0.000 0.935 262 R CB -0.387 29.848 30.300 -0.110 0.000 0.853 262 R HN 0.453 nan 8.270 nan 0.000 0.433 263 D N 0.336 120.616 120.400 -0.199 0.000 2.095 263 D HA -0.226 4.418 4.640 0.008 0.000 0.192 263 D C 1.990 178.257 176.300 -0.055 0.000 0.990 263 D CA 1.534 55.417 54.000 -0.194 0.000 0.836 263 D CB -0.412 40.165 40.800 -0.372 0.000 0.979 263 D HN 0.255 nan 8.370 nan 0.000 0.447 264 L N 0.072 121.266 121.223 -0.048 0.000 2.011 264 L HA -0.272 4.073 4.340 0.008 0.000 0.225 264 L C 2.646 179.592 176.870 0.127 0.000 1.084 264 L CA 2.081 56.948 54.840 0.045 0.000 0.791 264 L CB -1.243 40.878 42.059 0.103 0.000 0.898 264 L HN 0.159 nan 8.230 nan 0.000 0.440 265 F N 0.918 120.896 119.950 0.046 0.000 2.063 265 F HA -0.355 4.176 4.527 0.007 0.000 0.298 265 F C 2.426 178.261 175.800 0.058 0.000 1.109 265 F CA 2.363 60.407 58.000 0.073 0.000 1.212 265 F CB -0.202 38.836 39.000 0.063 0.000 0.973 265 F HN 0.308 nan 8.300 nan 0.000 0.480 266 N N 0.657 119.440 118.700 0.138 0.000 2.062 266 N HA -0.120 4.625 4.740 0.008 0.000 0.191 266 N C 1.839 177.338 175.510 -0.019 0.000 1.042 266 N CA 1.234 54.316 53.050 0.054 0.000 0.845 266 N CB -1.260 37.268 38.487 0.068 0.000 1.024 266 N HN 0.381 nan 8.380 nan 0.000 0.424 267 A N 2.577 125.386 122.820 -0.020 0.000 2.895 267 A HA -0.294 4.031 4.320 0.008 0.000 0.224 267 A C 2.062 179.635 177.584 -0.018 0.000 0.994 267 A CA 2.468 54.488 52.037 -0.028 0.000 1.099 267 A CB -1.488 17.506 19.000 -0.009 0.000 0.632 267 A HN 0.352 nan 8.150 nan 0.000 0.494 268 I N -0.758 119.852 120.570 0.067 0.000 2.247 268 I HA -0.442 3.733 4.170 0.008 0.000 0.249 268 I C 2.696 178.883 176.117 0.116 0.000 1.027 268 I CA 2.202 63.627 61.300 0.208 0.000 1.316 268 I CB -1.043 37.032 38.000 0.127 0.000 1.007 268 I HN 0.556 nan 8.210 nan 0.000 0.430 269 A N 0.864 123.635 122.820 -0.082 0.000 1.930 269 A HA -0.164 4.160 4.320 0.008 0.000 0.217 269 A C 2.309 179.877 177.584 -0.027 0.000 1.175 269 A CA 2.174 54.144 52.037 -0.112 0.000 0.627 269 A CB -0.948 17.933 19.000 -0.199 0.000 0.815 269 A HN 0.599 nan 8.150 nan 0.000 0.443 270 T N -4.314 110.213 114.554 -0.045 0.000 3.129 270 T HA 0.398 4.753 4.350 0.008 0.000 0.251 270 T C 1.279 175.900 174.700 -0.132 0.000 1.117 270 T CA 1.052 63.120 62.100 -0.053 0.000 1.034 270 T CB -0.030 68.811 68.868 -0.046 0.000 0.968 270 T HN 1.702 nan 8.240 nan 0.000 0.526 271 G N 1.888 110.572 108.800 -0.193 0.000 2.143 271 G HA2 -0.281 3.684 3.960 0.008 0.000 0.249 271 G HA3 -0.281 3.684 3.960 0.008 0.000 0.249 271 G C 0.096 174.419 174.900 -0.961 0.000 0.981 271 G CA 0.054 44.806 45.100 -0.581 0.000 0.665 271 G HN 0.694 nan 8.290 nan 0.000 0.528 272 N N 0.363 118.754 118.700 -0.514 0.000 3.331 272 N HA 0.291 5.035 4.740 0.008 0.000 0.303 272 N C 0.098 175.490 175.510 -0.197 0.000 1.326 272 N CA -0.584 52.257 53.050 -0.348 0.000 1.207 272 N CB -0.194 38.192 38.487 -0.168 0.000 1.477 272 N HN 0.451 nan 8.380 nan 0.000 0.541 273 Y N 1.909 122.202 120.300 -0.012 0.000 2.802 273 Y HA 0.031 4.586 4.550 0.008 0.000 0.351 273 Y C -1.422 174.451 175.900 -0.046 0.000 1.237 273 Y CA -1.949 56.148 58.100 -0.004 0.000 1.599 273 Y CB -0.222 38.255 38.460 0.029 0.000 1.214 273 Y HN 0.370 nan 8.280 nan 0.000 0.520 274 P HA 0.051 nan 4.420 nan 0.000 0.271 274 P C -0.592 176.666 177.300 -0.071 0.000 1.216 274 P CA -0.072 62.947 63.100 -0.136 0.000 0.776 274 P CB 1.521 33.110 31.700 -0.185 0.000 0.881 275 S N 1.334 116.873 115.700 -0.267 0.000 2.697 275 S HA 0.777 5.251 4.470 0.008 0.000 0.289 275 S C -1.446 173.048 174.600 -0.176 0.000 1.149 275 S CA -0.773 57.419 58.200 -0.012 0.000 0.850 275 S CB 1.763 64.986 63.200 0.037 0.000 1.151 275 S HN 0.566 nan 8.310 nan 0.000 0.491 276 W N 0.163 121.560 121.300 0.161 0.000 3.256 276 W HA 0.418 5.083 4.660 0.009 0.000 0.324 276 W C -1.236 175.375 176.519 0.153 0.000 1.196 276 W CA -0.577 56.889 57.345 0.200 0.000 1.206 276 W CB 2.350 32.013 29.460 0.339 0.000 1.385 276 W HN 0.642 nan 8.180 nan 0.000 0.522 277 T N 3.326 118.059 114.554 0.299 0.000 2.767 277 T HA 0.336 4.691 4.350 0.008 0.000 0.284 277 T C -0.528 174.171 174.700 -0.001 0.000 0.973 277 T CA -0.492 61.651 62.100 0.072 0.000 0.996 277 T CB 1.283 70.080 68.868 -0.118 0.000 0.927 277 T HN 0.203 nan 8.240 nan 0.000 0.456 278 L N 5.259 126.506 121.223 0.039 0.000 2.260 278 L HA 0.481 4.825 4.340 0.008 0.000 0.289 278 L C -1.290 175.522 176.870 -0.096 0.000 1.057 278 L CA -0.199 54.735 54.840 0.157 0.000 0.811 278 L CB -0.164 42.100 42.059 0.342 0.000 1.184 278 L HN 0.558 nan 8.230 nan 0.000 0.429 279 Y N 5.043 125.523 120.300 0.300 0.000 2.568 279 Y HA 0.676 5.230 4.550 0.008 0.000 0.327 279 Y C 0.179 176.216 175.900 0.228 0.000 1.163 279 Y CA -0.846 57.373 58.100 0.198 0.000 1.219 279 Y CB 1.323 39.843 38.460 0.099 0.000 1.308 279 Y HN 0.529 nan 8.280 nan 0.000 0.503 280 I N -1.152 119.580 120.570 0.270 0.000 2.582 280 I HA 0.582 4.756 4.170 0.008 0.000 0.292 280 I C -1.287 174.861 176.117 0.052 0.000 1.066 280 I CA -1.077 60.266 61.300 0.071 0.000 1.053 280 I CB 2.121 40.004 38.000 -0.194 0.000 1.241 280 I HN 0.496 nan 8.210 nan 0.000 0.421 281 Q N 3.472 123.320 119.800 0.080 0.000 2.222 281 Q HA 0.686 5.030 4.340 0.008 0.000 0.252 281 Q C -1.000 175.103 176.000 0.171 0.000 0.926 281 Q CA -0.884 55.025 55.803 0.177 0.000 0.899 281 Q CB 3.097 32.025 28.738 0.316 0.000 1.250 281 Q HN 0.668 nan 8.270 nan 0.000 0.441 282 V N 2.964 122.990 119.914 0.187 0.000 2.709 282 V HA 0.723 4.847 4.120 0.008 0.000 0.308 282 V C -1.419 174.778 176.094 0.173 0.000 1.062 282 V CA -0.732 61.623 62.300 0.091 0.000 0.901 282 V CB 1.848 33.495 31.823 -0.293 0.000 1.003 282 V HN 0.894 nan 8.190 nan 0.000 0.425 283 M N 5.710 125.367 119.600 0.096 0.000 2.165 283 M HA 0.496 4.980 4.480 0.008 0.000 0.283 283 M C -0.452 175.915 176.300 0.112 0.000 0.978 283 M CA -0.094 55.139 55.300 -0.111 0.000 0.948 283 M CB 1.751 33.769 32.600 -0.970 0.000 1.599 283 M HN 0.730 nan 8.290 nan 0.000 0.450 284 T N 3.231 117.865 114.554 0.133 0.000 2.795 284 T HA 0.121 4.476 4.350 0.008 0.000 0.314 284 T C 0.729 175.627 174.700 0.330 0.000 1.069 284 T CA 0.269 62.484 62.100 0.191 0.000 1.071 284 T CB 0.266 69.209 68.868 0.125 0.000 0.988 284 T HN 0.560 nan 8.240 nan 0.000 0.543 285 F N 0.886 120.844 119.950 0.013 0.000 2.451 285 F HA -0.018 4.514 4.527 0.007 0.000 0.299 285 F C 2.566 178.422 175.800 0.094 0.000 1.101 285 F CA 0.490 58.539 58.000 0.083 0.000 1.436 285 F CB -0.771 38.251 39.000 0.036 0.000 1.074 285 F HN 0.432 nan 8.300 nan 0.000 0.553 286 S N -0.838 114.998 115.700 0.227 0.000 2.427 286 S HA -0.039 4.435 4.470 0.008 0.000 0.224 286 S C 1.728 176.385 174.600 0.095 0.000 1.047 286 S CA 0.315 58.596 58.200 0.135 0.000 0.953 286 S CB -0.190 63.070 63.200 0.100 0.000 0.824 286 S HN 0.390 nan 8.310 nan 0.000 0.502 287 E N 2.430 122.686 120.200 0.093 0.000 2.110 287 E HA -0.076 4.279 4.350 0.008 0.000 0.193 287 E C 2.285 178.894 176.600 0.015 0.000 0.988 287 E CA 0.973 57.415 56.400 0.070 0.000 0.804 287 E CB -0.351 29.411 29.700 0.103 0.000 0.745 287 E HN 0.517 nan 8.360 nan 0.000 0.458 288 A N 2.038 124.853 122.820 -0.008 0.000 1.883 288 A HA -0.252 4.072 4.320 0.008 0.000 0.217 288 A C 2.004 179.580 177.584 -0.014 0.000 1.186 288 A CA 1.431 53.412 52.037 -0.093 0.000 0.624 288 A CB -0.420 18.592 19.000 0.020 0.000 0.822 288 A HN 0.137 nan 8.150 nan 0.000 0.444 289 E N -1.434 118.796 120.200 0.051 0.000 2.401 289 E HA -0.097 4.257 4.350 0.008 0.000 0.199 289 E C 0.844 177.467 176.600 0.037 0.000 1.023 289 E CA 0.865 57.298 56.400 0.054 0.000 0.859 289 E CB -0.033 29.705 29.700 0.064 0.000 0.780 289 E HN 0.644 nan 8.360 nan 0.000 0.523 290 I N -0.603 119.991 120.570 0.041 0.000 4.240 290 I HA 0.031 4.205 4.170 0.008 0.000 0.331 290 I C 0.189 176.311 176.117 0.008 0.000 1.381 290 I CA -0.265 61.045 61.300 0.017 0.000 1.136 290 I CB 0.550 38.559 38.000 0.016 0.000 1.137 290 I HN -0.083 nan 8.210 nan 0.000 0.411 291 F N 4.868 124.737 119.950 -0.135 0.000 2.578 291 F HA 0.145 4.677 4.527 0.008 0.000 0.381 291 F C -0.945 174.732 175.800 -0.203 0.000 1.069 291 F CA -1.508 56.384 58.000 -0.180 0.000 1.231 291 F CB 0.610 39.453 39.000 -0.263 0.000 1.086 291 F HN 0.003 nan 8.300 nan 0.000 0.564 292 P HA -0.143 nan 4.420 nan 0.000 0.234 292 P C -0.707 176.117 177.300 -0.795 0.000 1.162 292 P CA 1.282 63.925 63.100 -0.761 0.000 0.759 292 P CB -0.293 30.807 31.700 -0.999 0.000 0.813 293 F N -1.260 118.439 119.950 -0.419 0.000 2.675 293 F HA 0.323 4.855 4.527 0.008 0.000 0.324 293 F C 0.619 176.490 175.800 0.117 0.000 1.106 293 F CA -1.928 55.983 58.000 -0.148 0.000 0.970 293 F CB 0.223 39.168 39.000 -0.092 0.000 1.385 293 F HN -0.336 nan 8.300 nan 0.000 0.489 294 N N 3.708 122.614 118.700 0.343 0.000 2.416 294 N HA 0.124 4.868 4.740 0.008 0.000 0.265 294 N C -1.769 173.829 175.510 0.146 0.000 1.195 294 N CA -1.308 51.854 53.050 0.186 0.000 0.943 294 N CB 0.935 39.515 38.487 0.155 0.000 1.115 294 N HN 0.198 nan 8.380 nan 0.000 0.481 295 P HA -0.109 nan 4.420 nan 0.000 0.228 295 P C -0.233 176.765 177.300 -0.504 0.000 1.151 295 P CA 0.996 63.789 63.100 -0.513 0.000 0.770 295 P CB -0.004 31.029 31.700 -1.112 0.000 0.786 296 F N -0.120 119.826 119.950 -0.006 0.000 2.837 296 F HA 0.283 4.815 4.527 0.008 0.000 0.298 296 F C 0.465 176.242 175.800 -0.039 0.000 1.161 296 F CA -1.175 56.774 58.000 -0.085 0.000 1.353 296 F CB -0.281 38.640 39.000 -0.131 0.000 0.951 296 F HN -0.186 nan 8.300 nan 0.000 0.508 297 D N 0.880 121.330 120.400 0.083 0.000 2.453 297 D HA 0.178 4.823 4.640 0.008 0.000 0.238 297 D C 1.140 177.431 176.300 -0.014 0.000 1.088 297 D CA -0.135 53.898 54.000 0.054 0.000 0.854 297 D CB 0.903 41.738 40.800 0.059 0.000 1.076 297 D HN 0.124 nan 8.370 nan 0.000 0.533 298 L N 2.738 123.955 121.223 -0.010 0.000 2.189 298 L HA -0.169 4.176 4.340 0.008 0.000 0.214 298 L C 1.695 178.487 176.870 -0.130 0.000 1.097 298 L CA 1.792 56.590 54.840 -0.070 0.000 0.764 298 L CB -0.418 41.647 42.059 0.009 0.000 0.900 298 L HN 0.560 nan 8.230 nan 0.000 0.436 299 T N -3.540 110.952 114.554 -0.102 0.000 3.361 299 T HA 0.033 4.387 4.350 0.008 0.000 0.251 299 T C 0.526 175.162 174.700 -0.106 0.000 1.131 299 T CA 0.080 62.088 62.100 -0.153 0.000 1.001 299 T CB -0.154 68.649 68.868 -0.108 0.000 1.003 299 T HN 0.157 nan 8.240 nan 0.000 0.558 300 K N 1.145 121.468 120.400 -0.128 0.000 2.371 300 K HA 0.607 4.931 4.320 0.008 0.000 0.251 300 K C -0.720 175.843 176.600 -0.062 0.000 0.934 300 K CA -1.023 55.221 56.287 -0.072 0.000 0.798 300 K CB 2.829 35.278 32.500 -0.085 0.000 1.204 300 K HN 0.155 nan 8.250 nan 0.000 0.427 301 V N -1.248 118.697 119.914 0.051 0.000 2.850 301 V HA 0.607 4.731 4.120 0.008 0.000 0.315 301 V C -1.114 175.163 176.094 0.306 0.000 1.064 301 V CA -0.882 61.446 62.300 0.046 0.000 0.979 301 V CB 1.049 32.905 31.823 0.055 0.000 1.039 301 V HN 0.621 nan 8.190 nan 0.000 0.452 302 W N 2.478 123.782 121.300 0.008 0.000 2.316 302 W HA 0.561 5.226 4.660 0.008 0.000 0.308 302 W C -2.443 174.148 176.519 0.121 0.000 1.106 302 W CA -2.832 54.526 57.345 0.023 0.000 1.262 302 W CB 0.130 29.388 29.460 -0.336 0.000 1.233 302 W HN 0.428 nan 8.180 nan 0.000 0.447 303 P HA -0.002 nan 4.420 nan 0.000 0.267 303 P C 0.294 177.746 177.300 0.252 0.000 1.205 303 P CA 0.385 63.647 63.100 0.270 0.000 0.765 303 P CB 0.626 32.510 31.700 0.307 0.000 0.828 304 H N 0.972 120.194 119.070 0.254 0.000 2.548 304 H HA 0.102 4.662 4.556 0.007 0.000 0.268 304 H C 2.140 177.523 175.328 0.092 0.000 0.975 304 H CA 0.903 57.055 56.048 0.173 0.000 1.195 304 H CB -0.928 28.880 29.762 0.077 0.000 1.397 304 H HN 0.510 nan 8.280 nan 0.000 0.572 305 G N 0.857 109.783 108.800 0.210 0.000 2.418 305 G HA2 -0.254 3.710 3.960 0.008 0.000 0.217 305 G HA3 -0.254 3.710 3.960 0.008 0.000 0.217 305 G C 1.273 176.178 174.900 0.010 0.000 1.158 305 G CA 1.110 46.266 45.100 0.094 0.000 0.771 305 G HN 0.336 nan 8.290 nan 0.000 0.545 306 D N -0.684 119.707 120.400 -0.015 0.000 2.162 306 D HA 0.036 4.681 4.640 0.008 0.000 0.205 306 D C 0.172 176.098 176.300 -0.624 0.000 0.964 306 D CA 0.685 54.498 54.000 -0.313 0.000 0.847 306 D CB 0.074 40.706 40.800 -0.279 0.000 0.988 306 D HN 0.433 nan 8.370 nan 0.000 0.480 307 Y N 0.335 120.716 120.300 0.134 0.000 2.495 307 Y HA 0.307 4.862 4.550 0.008 0.000 0.362 307 Y C -2.275 173.722 175.900 0.162 0.000 0.956 307 Y CA -2.486 55.701 58.100 0.144 0.000 1.127 307 Y CB 0.854 39.440 38.460 0.209 0.000 1.173 307 Y HN -0.136 nan 8.280 nan 0.000 0.639 308 P HA -0.098 nan 4.420 nan 0.000 0.267 308 P C -0.090 177.259 177.300 0.082 0.000 1.195 308 P CA 0.363 63.530 63.100 0.112 0.000 0.773 308 P CB 1.022 32.748 31.700 0.044 0.000 0.837 309 L N 2.236 123.441 121.223 -0.030 0.000 2.375 309 L HA 0.406 4.750 4.340 0.008 0.000 0.271 309 L C 0.540 177.417 176.870 0.011 0.000 1.107 309 L CA -0.469 54.319 54.840 -0.087 0.000 0.806 309 L CB 0.070 41.873 42.059 -0.426 0.000 1.146 309 L HN 0.246 nan 8.230 nan 0.000 0.447 310 I N 3.118 123.769 120.570 0.134 0.000 2.382 310 I HA 0.318 4.493 4.170 0.008 0.000 0.285 310 I C -2.260 173.998 176.117 0.235 0.000 1.007 310 I CA -2.029 59.369 61.300 0.163 0.000 1.142 310 I CB 1.507 39.570 38.000 0.105 0.000 1.289 310 I HN 0.247 nan 8.210 nan 0.000 0.453 311 P HA -0.037 nan 4.420 nan 0.000 0.264 311 P C 0.423 177.652 177.300 -0.118 0.000 1.179 311 P CA 0.338 63.348 63.100 -0.150 0.000 0.763 311 P CB 0.981 32.295 31.700 -0.642 0.000 0.806 312 V N 1.373 121.288 119.914 0.003 0.000 3.350 312 V HA 0.488 4.612 4.120 0.008 0.000 0.246 312 V C 0.790 177.104 176.094 0.368 0.000 1.363 312 V CA 0.942 63.385 62.300 0.238 0.000 1.162 312 V CB 0.252 32.266 31.823 0.318 0.000 0.947 312 V HN 0.838 nan 8.190 nan 0.000 0.454 313 G N -0.123 108.841 108.800 0.274 0.000 2.324 313 G HA2 0.363 4.328 3.960 0.008 0.000 0.293 313 G HA3 0.363 4.328 3.960 0.008 0.000 0.293 313 G C -2.025 172.926 174.900 0.085 0.000 1.297 313 G CA -0.673 44.448 45.100 0.036 0.000 0.853 313 G HN -0.081 nan 8.290 nan 0.000 0.535 314 K N -0.682 119.668 120.400 -0.084 0.000 2.281 314 K HA 0.706 5.030 4.320 0.008 0.000 0.242 314 K C -1.368 175.353 176.600 0.201 0.000 0.971 314 K CA -0.924 55.427 56.287 0.108 0.000 0.834 314 K CB 2.401 34.944 32.500 0.073 0.000 1.181 314 K HN 0.242 nan 8.250 nan 0.000 0.435 315 L N 2.313 123.690 121.223 0.257 0.000 2.324 315 L HA 0.327 4.672 4.340 0.008 0.000 0.274 315 L C -1.040 175.906 176.870 0.125 0.000 1.012 315 L CA -0.712 54.262 54.840 0.224 0.000 0.859 315 L CB 1.276 43.521 42.059 0.310 0.000 1.224 315 L HN 0.236 nan 8.230 nan 0.000 0.429 316 V N 5.201 124.976 119.914 -0.233 0.000 2.417 316 V HA 0.465 4.590 4.120 0.008 0.000 0.291 316 V C -0.416 175.535 176.094 -0.238 0.000 1.024 316 V CA -0.734 61.384 62.300 -0.303 0.000 0.861 316 V CB 2.118 33.568 31.823 -0.621 0.000 0.985 316 V HN 0.329 nan 8.190 nan 0.000 0.436 317 L N 5.886 127.113 121.223 0.006 0.000 2.277 317 L HA 0.549 4.893 4.340 0.008 0.000 0.284 317 L C 0.485 177.343 176.870 -0.020 0.000 1.028 317 L CA 0.196 55.080 54.840 0.075 0.000 0.835 317 L CB 1.125 43.347 42.059 0.271 0.000 1.215 317 L HN 0.852 nan 8.230 nan 0.000 0.425 318 N N 3.168 121.784 118.700 -0.140 0.000 2.301 318 N HA 0.144 4.888 4.740 0.008 0.000 0.247 318 N C -0.231 175.160 175.510 -0.198 0.000 1.347 318 N CA -0.410 52.347 53.050 -0.488 0.000 0.844 318 N CB 0.640 38.615 38.487 -0.853 0.000 1.332 318 N HN 0.508 nan 8.380 nan 0.000 0.494 319 R N 0.367 120.882 120.500 0.025 0.000 2.515 319 R HA 0.338 4.682 4.340 0.008 0.000 0.278 319 R C -1.583 174.852 176.300 0.225 0.000 1.107 319 R CA -0.487 55.674 56.100 0.101 0.000 0.945 319 R CB 0.871 31.228 30.300 0.095 0.000 1.219 319 R HN -0.063 nan 8.270 nan 0.000 0.434 320 N N 4.029 122.817 118.700 0.146 0.000 2.530 320 N HA 0.321 5.066 4.740 0.008 0.000 0.277 320 N C -2.399 173.297 175.510 0.309 0.000 1.168 320 N CA -1.508 51.665 53.050 0.205 0.000 0.979 320 N CB 1.088 39.545 38.487 -0.051 0.000 1.141 320 N HN 0.418 nan 8.380 nan 0.000 0.459 321 P HA 0.036 nan 4.420 nan 0.000 0.269 321 P C 0.721 178.179 177.300 0.264 0.000 1.209 321 P CA -0.213 63.090 63.100 0.339 0.000 0.776 321 P CB 0.832 32.767 31.700 0.392 0.000 0.876 322 V N 0.968 120.965 119.914 0.139 0.000 2.599 322 V HA 0.006 4.131 4.120 0.008 0.000 0.245 322 V C 0.826 177.021 176.094 0.168 0.000 1.046 322 V CA 1.376 63.769 62.300 0.155 0.000 1.065 322 V CB -0.815 31.063 31.823 0.090 0.000 0.703 322 V HN 0.566 nan 8.190 nan 0.000 0.464 323 N N -1.358 117.436 118.700 0.155 0.000 2.448 323 N HA 0.289 5.034 4.740 0.008 0.000 0.279 323 N C 0.052 175.703 175.510 0.235 0.000 1.025 323 N CA -0.546 52.611 53.050 0.179 0.000 0.898 323 N CB 1.230 39.805 38.487 0.147 0.000 1.303 323 N HN 0.187 nan 8.380 nan 0.000 0.495 324 Y N 3.852 124.244 120.300 0.153 0.000 2.049 324 Y HA -0.244 4.310 4.550 0.006 0.000 0.277 324 Y C 1.689 177.693 175.900 0.173 0.000 1.143 324 Y CA 1.827 60.025 58.100 0.163 0.000 1.115 324 Y CB -0.290 38.253 38.460 0.139 0.000 0.975 324 Y HN 0.678 nan 8.280 nan 0.000 0.487 325 F N 0.420 120.545 119.950 0.293 0.000 2.024 325 F HA -0.420 4.105 4.527 -0.004 0.000 0.296 325 F C 2.403 178.250 175.800 0.078 0.000 1.137 325 F CA 2.481 60.590 58.000 0.181 0.000 1.200 325 F CB -0.846 38.236 39.000 0.138 0.000 0.954 325 F HN 0.140 nan 8.300 nan 0.000 0.497 326 A N -1.063 121.807 122.820 0.084 0.000 2.070 326 A HA -0.155 4.170 4.320 0.008 0.000 0.220 326 A C 1.841 179.382 177.584 -0.071 0.000 1.159 326 A CA 1.959 53.978 52.037 -0.031 0.000 0.656 326 A CB -0.599 18.454 19.000 0.089 0.000 0.800 326 A HN 0.686 nan 8.150 nan 0.000 0.453 327 E N -1.852 118.329 120.200 -0.031 0.000 2.514 327 E HA 0.152 4.506 4.350 0.008 0.000 0.215 327 E C 1.009 177.616 176.600 0.013 0.000 0.946 327 E CA 0.425 56.851 56.400 0.044 0.000 1.038 327 E CB 0.862 30.642 29.700 0.132 0.000 1.069 327 E HN 0.381 nan 8.360 nan 0.000 0.503 328 V N -0.058 119.723 119.914 -0.221 0.000 3.250 328 V HA -0.008 4.116 4.120 0.008 0.000 0.240 328 V C 1.927 177.795 176.094 -0.377 0.000 1.275 328 V CA 0.648 62.706 62.300 -0.403 0.000 1.206 328 V CB 0.468 31.836 31.823 -0.757 0.000 0.976 328 V HN 0.015 nan 8.190 nan 0.000 0.467 329 E N 1.319 121.296 120.200 -0.372 0.000 2.107 329 E HA -0.182 4.173 4.350 0.008 0.000 0.191 329 E C 2.025 178.454 176.600 -0.285 0.000 0.982 329 E CA 1.526 57.798 56.400 -0.214 0.000 0.809 329 E CB -0.146 29.533 29.700 -0.036 0.000 0.756 329 E HN 0.635 nan 8.360 nan 0.000 0.459 330 Q N -0.217 119.342 119.800 -0.402 0.000 2.444 330 Q HA 0.149 4.493 4.340 0.008 0.000 0.206 330 Q C -0.034 175.834 176.000 -0.220 0.000 0.948 330 Q CA -0.252 55.358 55.803 -0.322 0.000 0.946 330 Q CB 0.229 28.744 28.738 -0.371 0.000 1.027 330 Q HN 0.300 nan 8.270 nan 0.000 0.513 331 L N 1.446 122.536 121.223 -0.221 0.000 2.462 331 L HA 0.125 4.469 4.340 0.008 0.000 0.272 331 L C -0.334 176.311 176.870 -0.375 0.000 1.166 331 L CA -0.406 54.243 54.840 -0.318 0.000 0.880 331 L CB 0.556 42.419 42.059 -0.327 0.000 1.142 331 L HN 0.037 nan 8.230 nan 0.000 0.473 332 A N 6.065 128.584 122.820 -0.501 0.000 2.328 332 A HA 0.536 4.861 4.320 0.008 0.000 0.318 332 A C -0.937 176.320 177.584 -0.544 0.000 1.347 332 A CA -0.456 51.194 52.037 -0.645 0.000 0.842 332 A CB 0.034 18.662 19.000 -0.620 0.000 1.148 332 A HN 0.551 nan 8.150 nan 0.000 0.499 333 F N 1.830 121.686 119.950 -0.157 0.000 2.404 333 F HA 0.339 4.870 4.527 0.008 0.000 0.358 333 F C -0.038 175.795 175.800 0.056 0.000 1.120 333 F CA -0.176 57.765 58.000 -0.099 0.000 1.144 333 F CB 1.321 40.223 39.000 -0.163 0.000 1.133 333 F HN 0.407 nan 8.300 nan 0.000 0.495 334 D N 5.760 126.235 120.400 0.126 0.000 2.414 334 D HA 0.239 4.883 4.640 0.008 0.000 0.232 334 D C -1.801 174.451 176.300 -0.081 0.000 1.070 334 D CA -1.828 52.220 54.000 0.080 0.000 0.839 334 D CB 2.006 42.904 40.800 0.163 0.000 1.079 334 D HN 0.195 nan 8.370 nan 0.000 0.521 335 P HA -0.161 nan 4.420 nan 0.000 0.218 335 P C 1.265 178.554 177.300 -0.018 0.000 1.146 335 P CA 1.164 64.155 63.100 -0.182 0.000 0.813 335 P CB 0.343 31.856 31.700 -0.312 0.000 0.778 336 S N -2.409 113.300 115.700 0.015 0.000 2.607 336 S HA -0.021 4.453 4.470 0.008 0.000 0.224 336 S C 0.873 175.511 174.600 0.064 0.000 0.969 336 S CA 0.235 58.468 58.200 0.055 0.000 0.927 336 S CB -1.150 62.090 63.200 0.068 0.000 0.772 336 S HN 0.162 nan 8.310 nan 0.000 0.533 337 N N 1.289 120.026 118.700 0.061 0.000 3.229 337 N HA 0.347 5.092 4.740 0.008 0.000 0.275 337 N C -1.199 174.393 175.510 0.137 0.000 1.225 337 N CA -0.082 53.007 53.050 0.065 0.000 1.119 337 N CB 0.209 38.711 38.487 0.024 0.000 1.392 337 N HN 0.392 nan 8.380 nan 0.000 0.520 338 M N 2.527 122.180 119.600 0.089 0.000 2.167 338 M HA 0.371 4.856 4.480 0.008 0.000 0.333 338 M C -2.346 173.935 176.300 -0.031 0.000 1.030 338 M CA -1.781 53.546 55.300 0.046 0.000 0.963 338 M CB 2.039 34.672 32.600 0.055 0.000 1.589 338 M HN 0.099 nan 8.290 nan 0.000 0.431 339 P HA 0.359 nan 4.420 nan 0.000 0.284 339 P C -2.773 174.451 177.300 -0.127 0.000 1.253 339 P CA -1.531 61.499 63.100 -0.116 0.000 0.800 339 P CB 0.032 31.647 31.700 -0.141 0.000 0.961 340 P HA -0.090 nan 4.420 nan 0.000 0.252 340 P C 1.004 178.266 177.300 -0.063 0.000 1.126 340 P CA 1.892 64.966 63.100 -0.043 0.000 0.777 340 P CB -0.691 30.994 31.700 -0.024 0.000 0.711 341 G N 1.832 110.603 108.800 -0.048 0.000 2.380 341 G HA2 -0.150 3.814 3.960 0.008 0.000 0.197 341 G HA3 -0.150 3.814 3.960 0.008 0.000 0.197 341 G C -0.172 174.700 174.900 -0.047 0.000 1.001 341 G CA -0.390 44.684 45.100 -0.044 0.000 0.668 341 G HN 0.456 nan 8.290 nan 0.000 0.483 342 I N 0.585 121.103 120.570 -0.086 0.000 2.892 342 I HA 0.848 5.023 4.170 0.008 0.000 0.306 342 I C -0.229 175.911 176.117 0.038 0.000 1.078 342 I CA -1.064 60.206 61.300 -0.050 0.000 1.032 342 I CB 2.248 40.096 38.000 -0.253 0.000 1.229 342 I HN 0.351 nan 8.210 nan 0.000 0.435 343 E N 3.994 124.294 120.200 0.166 0.000 2.584 343 E HA 0.336 4.691 4.350 0.008 0.000 0.295 343 E C -3.049 173.721 176.600 0.283 0.000 1.109 343 E CA -1.343 55.168 56.400 0.186 0.000 0.900 343 E CB 2.168 31.950 29.700 0.136 0.000 1.195 343 E HN 0.238 nan 8.360 nan 0.000 0.433 344 P HA 0.132 nan 4.420 nan 0.000 0.278 344 P C -0.379 176.991 177.300 0.115 0.000 1.238 344 P CA -0.264 62.942 63.100 0.177 0.000 0.794 344 P CB 1.398 33.146 31.700 0.079 0.000 0.955 345 S N 2.338 118.052 115.700 0.023 0.000 2.686 345 S HA 0.447 4.922 4.470 0.008 0.000 0.270 345 S C -1.892 172.532 174.600 -0.293 0.000 1.194 345 S CA -1.274 56.873 58.200 -0.089 0.000 0.990 345 S CB 0.041 63.153 63.200 -0.146 0.000 1.029 345 S HN 0.218 nan 8.310 nan 0.000 0.560 346 P HA 0.140 nan 4.420 nan 0.000 0.245 346 P C -0.249 176.825 177.300 -0.376 0.000 1.212 346 P CA 0.087 62.862 63.100 -0.542 0.000 0.774 346 P CB -0.261 31.043 31.700 -0.660 0.000 0.999 347 D N 0.885 121.112 120.400 -0.289 0.000 2.819 347 D HA -0.139 4.506 4.640 0.008 0.000 0.236 347 D C 1.124 177.349 176.300 -0.125 0.000 1.181 347 D CA 0.667 54.609 54.000 -0.097 0.000 0.855 347 D CB 0.614 41.351 40.800 -0.105 0.000 1.146 347 D HN 0.023 nan 8.370 nan 0.000 0.540 348 K N 3.432 123.799 120.400 -0.056 0.000 2.044 348 K HA -0.178 4.147 4.320 0.008 0.000 0.210 348 K C 2.149 178.721 176.600 -0.047 0.000 1.049 348 K CA 1.317 57.580 56.287 -0.040 0.000 0.927 348 K CB 0.009 32.517 32.500 0.013 0.000 0.713 348 K HN 0.509 nan 8.250 nan 0.000 0.443 349 M N 0.241 119.829 119.600 -0.019 0.000 2.117 349 M HA -0.141 4.343 4.480 0.008 0.000 0.262 349 M C 2.254 178.437 176.300 -0.194 0.000 1.065 349 M CA 1.175 56.469 55.300 -0.011 0.000 1.114 349 M CB -0.876 31.806 32.600 0.137 0.000 1.361 349 M HN 0.184 nan 8.290 nan 0.000 0.408 350 L N 1.217 122.147 121.223 -0.488 0.000 2.012 350 L HA -0.200 4.144 4.340 0.008 0.000 0.210 350 L C 2.380 179.077 176.870 -0.289 0.000 1.073 350 L CA 1.921 56.333 54.840 -0.714 0.000 0.748 350 L CB -1.030 40.539 42.059 -0.817 0.000 0.891 350 L HN 0.327 nan 8.230 nan 0.000 0.431 351 Q N -0.400 119.280 119.800 -0.200 0.000 2.248 351 Q HA -0.145 4.199 4.340 0.008 0.000 0.208 351 Q C 1.947 177.927 176.000 -0.032 0.000 0.984 351 Q CA 1.561 57.302 55.803 -0.103 0.000 0.875 351 Q CB -0.503 28.168 28.738 -0.112 0.000 0.910 351 Q HN 0.730 nan 8.270 nan 0.000 0.433 352 G N 0.168 108.955 108.800 -0.020 0.000 2.608 352 G HA2 -0.094 3.871 3.960 0.008 0.000 0.210 352 G HA3 -0.094 3.871 3.960 0.008 0.000 0.210 352 G C 1.415 176.382 174.900 0.111 0.000 1.139 352 G CA -0.242 44.896 45.100 0.063 0.000 0.812 352 G HN 0.211 nan 8.290 nan 0.000 0.529 353 R N -0.174 120.349 120.500 0.038 0.000 2.170 353 R HA -0.035 4.310 4.340 0.008 0.000 0.242 353 R C 2.167 178.540 176.300 0.121 0.000 1.145 353 R CA 0.590 56.771 56.100 0.135 0.000 0.984 353 R CB -0.417 29.896 30.300 0.022 0.000 0.869 353 R HN 0.201 nan 8.270 nan 0.000 0.455 354 L N -0.040 121.223 121.223 0.067 0.000 2.079 354 L HA -0.175 4.169 4.340 0.008 0.000 0.210 354 L C 1.953 178.916 176.870 0.155 0.000 1.081 354 L CA 1.637 56.529 54.840 0.087 0.000 0.752 354 L CB -0.752 41.344 42.059 0.061 0.000 0.896 354 L HN 0.128 nan 8.230 nan 0.000 0.433 355 F N -0.276 119.702 119.950 0.046 0.000 2.208 355 F HA 0.122 4.654 4.527 0.009 0.000 0.282 355 F C 2.372 178.201 175.800 0.048 0.000 1.071 355 F CA 1.022 59.047 58.000 0.042 0.000 1.228 355 F CB -0.604 38.405 39.000 0.014 0.000 1.088 355 F HN -0.043 nan 8.300 nan 0.000 0.512 356 A N 0.085 122.773 122.820 -0.220 0.000 1.971 356 A HA -0.293 4.032 4.320 0.008 0.000 0.222 356 A C 2.075 179.392 177.584 -0.445 0.000 1.182 356 A CA 2.330 54.124 52.037 -0.406 0.000 0.649 356 A CB -1.789 17.113 19.000 -0.164 0.000 0.818 356 A HN 0.683 nan 8.150 nan 0.000 0.458 357 Y N -0.088 120.021 120.300 -0.319 0.000 2.153 357 Y HA -0.066 4.489 4.550 0.010 0.000 0.289 357 Y C -0.077 175.514 175.900 -0.515 0.000 1.127 357 Y CA 1.759 59.651 58.100 -0.347 0.000 1.131 357 Y CB -0.744 37.658 38.460 -0.096 0.000 0.995 357 Y HN 0.326 nan 8.280 nan 0.000 0.505 358 P HA -0.089 nan 4.420 nan 0.000 0.225 358 P C 0.562 177.740 177.300 -0.203 0.000 1.156 358 P CA 1.717 64.823 63.100 0.009 0.000 0.787 358 P CB 0.106 31.917 31.700 0.185 0.000 0.802 359 D N -0.270 119.893 120.400 -0.395 0.000 2.097 359 D HA -0.139 4.506 4.640 0.008 0.000 0.197 359 D C 1.976 178.071 176.300 -0.340 0.000 0.984 359 D CA 1.587 55.318 54.000 -0.448 0.000 0.826 359 D CB -0.624 39.652 40.800 -0.872 0.000 0.973 359 D HN -0.025 nan 8.370 nan 0.000 0.460 360 T N -2.174 112.114 114.554 -0.443 0.000 3.088 360 T HA 0.003 4.358 4.350 0.008 0.000 0.259 360 T C 1.247 175.762 174.700 -0.309 0.000 1.122 360 T CA 0.636 62.542 62.100 -0.323 0.000 1.095 360 T CB -0.377 68.269 68.868 -0.369 0.000 0.930 360 T HN 0.293 nan 8.240 nan 0.000 0.508 361 H N -0.015 118.860 119.070 -0.326 0.000 2.462 361 H HA 0.195 4.753 4.556 0.003 0.000 0.292 361 H C 2.382 177.398 175.328 -0.520 0.000 1.049 361 H CA 0.784 56.471 56.048 -0.601 0.000 1.334 361 H CB 0.273 29.208 29.762 -1.379 0.000 1.404 361 H HN 0.220 nan 8.280 nan 0.000 0.544 362 R N -0.778 119.602 120.500 -0.200 0.000 2.275 362 R HA -0.040 4.305 4.340 0.008 0.000 0.199 362 R C 1.471 177.793 176.300 0.038 0.000 0.989 362 R CA 0.683 56.777 56.100 -0.009 0.000 1.016 362 R CB 0.158 30.490 30.300 0.052 0.000 0.918 362 R HN 0.434 nan 8.270 nan 0.000 0.473 363 H N 0.475 119.499 119.070 -0.077 0.000 2.315 363 H HA 0.125 4.687 4.556 0.009 0.000 0.318 363 H C 2.121 177.426 175.328 -0.037 0.000 1.068 363 H CA 1.127 57.144 56.048 -0.051 0.000 1.465 363 H CB 0.077 29.798 29.762 -0.069 0.000 1.475 363 H HN -0.104 nan 8.280 nan 0.000 0.597 364 R N -0.087 120.244 120.500 -0.281 0.000 2.088 364 R HA -0.112 4.233 4.340 0.008 0.000 0.232 364 R C 1.484 177.698 176.300 -0.142 0.000 1.136 364 R CA 2.198 58.151 56.100 -0.244 0.000 0.926 364 R CB -0.296 29.971 30.300 -0.056 0.000 0.837 364 R HN 0.342 nan 8.270 nan 0.000 0.429 365 L N -1.163 120.011 121.223 -0.082 0.000 2.121 365 L HA 0.355 4.700 4.340 0.008 0.000 0.200 365 L C 1.118 178.002 176.870 0.023 0.000 1.077 365 L CA 1.860 56.688 54.840 -0.021 0.000 0.766 365 L CB -0.715 41.348 42.059 0.005 0.000 0.931 365 L HN 0.636 nan 8.230 nan 0.000 0.452 366 G N -2.946 105.890 108.800 0.060 0.000 2.345 366 G HA2 0.169 4.134 3.960 0.008 0.000 0.310 366 G HA3 0.169 4.134 3.960 0.008 0.000 0.310 366 G C -2.392 172.621 174.900 0.189 0.000 1.476 366 G CA -0.329 44.823 45.100 0.088 0.000 0.978 366 G HN -0.164 nan 8.290 nan 0.000 0.656 367 P HA -0.144 nan 4.420 nan 0.000 0.218 367 P C 0.830 178.235 177.300 0.176 0.000 1.152 367 P CA 1.526 64.720 63.100 0.155 0.000 0.857 367 P CB -0.016 31.739 31.700 0.093 0.000 0.787 368 N N -1.609 117.168 118.700 0.129 0.000 2.635 368 N HA 0.082 4.827 4.740 0.008 0.000 0.307 368 N C 0.563 176.078 175.510 0.008 0.000 1.433 368 N CA -0.396 52.674 53.050 0.034 0.000 0.973 368 N CB -0.356 38.135 38.487 0.006 0.000 1.304 368 N HN 0.296 nan 8.380 nan 0.000 0.507 369 Y N -1.619 118.676 120.300 -0.008 0.000 2.632 369 Y HA 0.184 4.737 4.550 0.004 0.000 0.301 369 Y C 0.986 176.850 175.900 -0.060 0.000 1.172 369 Y CA 0.149 58.226 58.100 -0.037 0.000 1.328 369 Y CB -0.031 38.406 38.460 -0.038 0.000 1.016 369 Y HN 0.186 nan 8.280 nan 0.000 0.529 370 L N 0.314 121.162 121.223 -0.625 0.000 2.558 370 L HA 0.052 4.396 4.340 0.008 0.000 0.225 370 L C 1.469 178.210 176.870 -0.215 0.000 1.128 370 L CA 0.569 55.113 54.840 -0.493 0.000 0.868 370 L CB -0.046 41.685 42.059 -0.546 0.000 1.006 370 L HN 0.382 nan 8.230 nan 0.000 0.454 371 Q N -0.560 119.154 119.800 -0.143 0.000 2.319 371 Q HA 0.129 4.474 4.340 0.008 0.000 0.209 371 Q C -0.137 175.836 176.000 -0.045 0.000 0.884 371 Q CA -0.247 55.513 55.803 -0.072 0.000 0.938 371 Q CB 0.934 29.640 28.738 -0.053 0.000 1.098 371 Q HN 0.210 nan 8.270 nan 0.000 0.517 372 I N 2.538 123.079 120.570 -0.047 0.000 2.483 372 I HA 0.029 4.203 4.170 0.008 0.000 0.291 372 I C -1.582 174.517 176.117 -0.030 0.000 1.112 372 I CA -2.237 59.045 61.300 -0.029 0.000 1.350 372 I CB 0.016 38.000 38.000 -0.027 0.000 1.419 372 I HN -0.089 nan 8.210 nan 0.000 0.523 373 P HA -0.356 nan 4.420 nan 0.000 0.228 373 P C 1.786 179.075 177.300 -0.019 0.000 0.798 373 P CA 1.805 64.873 63.100 -0.053 0.000 1.070 373 P CB -0.039 31.621 31.700 -0.067 0.000 0.714 374 V N -1.177 118.734 119.914 -0.005 0.000 2.913 374 V HA -0.137 3.987 4.120 0.008 0.000 0.260 374 V C 1.430 177.624 176.094 0.167 0.000 1.098 374 V CA 2.014 64.368 62.300 0.091 0.000 1.121 374 V CB -0.991 30.898 31.823 0.110 0.000 0.714 374 V HN 0.165 nan 8.190 nan 0.000 0.487 375 N N -0.818 117.911 118.700 0.049 0.000 2.336 375 N HA 0.069 4.814 4.740 0.008 0.000 0.189 375 N C 0.390 175.915 175.510 0.024 0.000 1.113 375 N CA 0.447 53.481 53.050 -0.026 0.000 0.858 375 N CB -0.232 38.190 38.487 -0.108 0.000 0.970 375 N HN 0.494 nan 8.380 nan 0.000 0.471 376 C N 3.709 123.085 119.300 0.126 0.000 2.499 376 C HA 0.308 4.772 4.460 0.008 0.000 0.386 376 C C -2.057 173.080 174.990 0.245 0.000 1.293 376 C CA -1.613 57.480 59.018 0.124 0.000 1.884 376 C CB 0.237 28.040 27.740 0.104 0.000 2.509 376 C HN 0.194 nan 8.230 nan 0.000 0.566 377 P HA 0.121 nan 4.420 nan 0.000 0.260 377 P C -0.315 177.016 177.300 0.051 0.000 1.651 377 P CA 0.216 63.360 63.100 0.074 0.000 1.139 377 P CB -0.552 31.148 31.700 0.001 0.000 1.756 378 Y N 1.679 122.037 120.300 0.096 0.000 2.397 378 Y HA 0.250 4.804 4.550 0.006 0.000 0.292 378 Y C 1.880 177.779 175.900 -0.000 0.000 1.115 378 Y CA 0.150 58.247 58.100 -0.005 0.000 1.208 378 Y CB -0.609 37.803 38.460 -0.080 0.000 1.046 378 Y HN -0.051 nan 8.280 nan 0.000 0.552 379 R N 1.874 122.139 120.500 -0.393 0.000 2.340 379 R HA 0.387 4.731 4.340 0.008 0.000 0.215 379 R C -0.447 175.806 176.300 -0.077 0.000 1.017 379 R CA 0.358 56.332 56.100 -0.210 0.000 1.111 379 R CB -0.690 29.418 30.300 -0.319 0.000 1.049 379 R HN 0.581 nan 8.270 nan 0.000 0.490 380 A N -0.962 121.832 122.820 -0.043 0.000 2.535 380 A HA 0.676 5.000 4.320 0.008 0.000 0.296 380 A C -1.290 176.288 177.584 -0.009 0.000 1.248 380 A CA -0.790 51.234 52.037 -0.022 0.000 0.686 380 A CB 1.155 20.139 19.000 -0.027 0.000 1.315 380 A HN 0.175 nan 8.150 nan 0.000 0.460 381 R N 0.581 121.072 120.500 -0.015 0.000 2.467 381 R HA 0.519 4.864 4.340 0.008 0.000 0.299 381 R C -1.871 174.410 176.300 -0.032 0.000 1.120 381 R CA -0.278 55.811 56.100 -0.018 0.000 0.940 381 R CB 1.241 31.530 30.300 -0.019 0.000 1.161 381 R HN 0.512 nan 8.270 nan 0.000 0.506 382 V N 3.633 123.525 119.914 -0.037 0.000 2.439 382 V HA 0.425 4.549 4.120 0.008 0.000 0.271 382 V C 0.233 176.280 176.094 -0.079 0.000 1.040 382 V CA -0.226 62.042 62.300 -0.054 0.000 1.002 382 V CB 0.977 32.770 31.823 -0.051 0.000 1.000 382 V HN 0.794 nan 8.190 nan 0.000 0.477 383 A N 6.316 129.073 122.820 -0.105 0.000 2.357 383 A HA 0.813 5.137 4.320 0.008 0.000 0.295 383 A C -0.163 177.279 177.584 -0.238 0.000 1.121 383 A CA -0.672 51.264 52.037 -0.169 0.000 0.742 383 A CB 0.937 19.834 19.000 -0.171 0.000 1.181 383 A HN 0.930 nan 8.150 nan 0.000 0.454 384 N N 0.056 118.568 118.700 -0.313 0.000 3.587 384 N HA 0.323 5.068 4.740 0.008 0.000 0.339 384 N C -0.854 174.345 175.510 -0.518 0.000 1.636 384 N CA -0.539 52.309 53.050 -0.338 0.000 0.788 384 N CB 0.609 39.032 38.487 -0.107 0.000 2.205 384 N HN 0.302 nan 8.380 nan 0.000 0.600 385 Y N 0.066 120.329 120.300 -0.061 0.000 2.557 385 Y HA 0.212 4.766 4.550 0.007 0.000 0.247 385 Y C 0.232 176.138 175.900 0.009 0.000 1.164 385 Y CA -0.565 57.524 58.100 -0.018 0.000 1.218 385 Y CB 0.557 39.016 38.460 -0.003 0.000 1.210 385 Y HN 0.279 nan 8.280 nan 0.000 0.529 386 Q N 1.523 121.367 119.800 0.074 0.000 2.314 386 Q HA 0.484 4.828 4.340 0.008 0.000 0.258 386 Q C -0.310 175.704 176.000 0.023 0.000 0.954 386 Q CA -0.214 55.622 55.803 0.054 0.000 0.890 386 Q CB 1.303 30.064 28.738 0.038 0.000 1.210 386 Q HN 0.080 nan 8.270 nan 0.000 0.410 387 R N 1.431 121.952 120.500 0.035 0.000 2.869 387 R HA 0.404 4.749 4.340 0.008 0.000 0.263 387 R C -0.430 175.886 176.300 0.027 0.000 1.066 387 R CA -0.639 55.475 56.100 0.025 0.000 0.960 387 R CB 0.663 30.983 30.300 0.034 0.000 1.221 387 R HN 0.772 nan 8.270 nan 0.000 0.474 388 D N -0.272 120.140 120.400 0.020 0.000 3.396 388 D HA -0.193 4.452 4.640 0.008 0.000 0.196 388 D C 0.310 176.624 176.300 0.023 0.000 1.347 388 D CA 2.250 56.263 54.000 0.022 0.000 1.106 388 D CB -1.031 39.786 40.800 0.027 0.000 0.619 388 D HN 0.893 nan 8.370 nan 0.000 0.728 389 G N -0.728 108.089 108.800 0.028 0.000 2.705 389 G HA2 0.100 4.064 3.960 0.008 0.000 0.686 389 G HA3 0.100 4.064 3.960 0.008 0.000 0.686 389 G C -2.695 172.223 174.900 0.030 0.000 1.285 389 G CA -0.288 44.832 45.100 0.034 0.000 0.800 389 G HN 0.507 nan 8.290 nan 0.000 0.611 390 P HA 0.201 nan 4.420 nan 0.000 0.269 390 P C 1.064 178.383 177.300 0.031 0.000 1.217 390 P CA 0.164 63.283 63.100 0.032 0.000 0.783 390 P CB 0.283 32.005 31.700 0.036 0.000 0.898 391 M N -2.013 117.604 119.600 0.028 0.000 2.210 391 M HA -0.183 4.302 4.480 0.008 0.000 0.198 391 M C 0.129 176.442 176.300 0.021 0.000 0.319 391 M CA 0.440 55.757 55.300 0.028 0.000 0.399 391 M CB -2.580 30.041 32.600 0.036 0.000 1.227 391 M HN 0.455 nan 8.290 nan 0.000 0.931 392 C N 1.646 120.956 119.300 0.016 0.000 2.573 392 C HA 0.159 4.624 4.460 0.008 0.000 0.369 392 C C 1.871 176.862 174.990 0.002 0.000 1.205 392 C CA -0.626 58.396 59.018 0.007 0.000 1.535 392 C CB -0.316 27.428 27.740 0.007 0.000 2.159 392 C HN 0.565 nan 8.230 nan 0.000 0.558 393 M N 4.616 124.215 119.600 -0.002 0.000 2.099 393 M HA 0.026 4.511 4.480 0.008 0.000 0.262 393 M C 1.497 177.790 176.300 -0.011 0.000 1.067 393 M CA 1.642 56.939 55.300 -0.005 0.000 1.124 393 M CB -0.836 31.758 32.600 -0.010 0.000 1.353 393 M HN 0.652 nan 8.290 nan 0.000 0.410 394 M N 0.470 120.060 119.600 -0.016 0.000 1.774 394 M HA 0.044 4.528 4.480 0.008 0.000 0.176 394 M C 1.309 177.599 176.300 -0.017 0.000 1.202 394 M CA 0.172 55.460 55.300 -0.019 0.000 0.883 394 M CB -0.685 31.900 32.600 -0.025 0.000 1.104 394 M HN 0.172 nan 8.290 nan 0.000 0.482 395 D N -0.327 120.062 120.400 -0.019 0.000 2.363 395 D HA -0.114 4.531 4.640 0.008 0.000 0.226 395 D C 0.461 176.749 176.300 -0.019 0.000 1.020 395 D CA 0.305 54.295 54.000 -0.018 0.000 0.892 395 D CB -0.722 40.067 40.800 -0.019 0.000 0.900 395 D HN 0.863 nan 8.370 nan 0.000 0.531 396 N N 0.667 119.354 118.700 -0.022 0.000 2.782 396 N HA -0.296 4.449 4.740 0.008 0.000 0.251 396 N C -0.676 174.816 175.510 -0.030 0.000 1.101 396 N CA 0.744 53.781 53.050 -0.021 0.000 0.764 396 N CB -0.742 37.739 38.487 -0.011 0.000 1.122 396 N HN 0.345 nan 8.380 nan 0.000 0.561 397 Q N -3.190 116.588 119.800 -0.038 0.000 2.493 397 Q HA -0.212 4.133 4.340 0.008 0.000 0.260 397 Q C 0.836 176.810 176.000 -0.043 0.000 0.905 397 Q CA 0.980 56.751 55.803 -0.053 0.000 1.140 397 Q CB -1.889 26.801 28.738 -0.080 0.000 1.435 397 Q HN 0.875 nan 8.270 nan 0.000 0.581 398 G N -0.638 108.144 108.800 -0.030 0.000 2.574 398 G HA2 -0.312 3.653 3.960 0.008 0.000 0.282 398 G HA3 -0.312 3.653 3.960 0.008 0.000 0.282 398 G C 0.518 175.406 174.900 -0.021 0.000 1.257 398 G CA 0.245 45.331 45.100 -0.023 0.000 0.956 398 G HN 0.861 nan 8.290 nan 0.000 0.560 399 G N 0.327 109.115 108.800 -0.020 0.000 3.233 399 G HA2 0.618 4.582 3.960 0.008 0.000 0.227 399 G HA3 0.618 4.582 3.960 0.008 0.000 0.227 399 G C 0.739 175.624 174.900 -0.025 0.000 1.175 399 G CA 1.235 46.324 45.100 -0.018 0.000 0.781 399 G HN 1.844 nan 8.290 nan 0.000 0.542 400 A N 1.449 124.249 122.820 -0.032 0.000 2.492 400 A HA 0.524 4.849 4.320 0.008 0.000 0.254 400 A C -1.793 175.772 177.584 -0.032 0.000 1.091 400 A CA -0.927 51.085 52.037 -0.041 0.000 0.768 400 A CB -0.075 18.879 19.000 -0.077 0.000 1.028 400 A HN 0.194 nan 8.150 nan 0.000 0.498 401 P HA -0.123 nan 4.420 nan 0.000 0.260 401 P C 0.347 177.694 177.300 0.077 0.000 1.147 401 P CA 0.941 64.036 63.100 -0.010 0.000 0.758 401 P CB 0.130 31.789 31.700 -0.068 0.000 0.744 402 N N 2.024 120.834 118.700 0.184 0.000 2.203 402 N HA 0.027 4.772 4.740 0.008 0.000 0.207 402 N C -0.310 175.467 175.510 0.444 0.000 1.130 402 N CA -0.592 52.635 53.050 0.295 0.000 0.861 402 N CB 0.059 38.664 38.487 0.195 0.000 1.005 402 N HN 0.463 nan 8.380 nan 0.000 0.507 403 Y N -2.063 118.391 120.300 0.257 0.000 2.524 403 Y HA 0.655 5.209 4.550 0.006 0.000 0.344 403 Y C -1.604 174.248 175.900 -0.081 0.000 1.012 403 Y CA -1.720 56.431 58.100 0.085 0.000 1.068 403 Y CB 1.022 39.508 38.460 0.044 0.000 1.249 403 Y HN -0.087 nan 8.280 nan 0.000 0.468 404 Y N 3.679 123.684 120.300 -0.491 0.000 2.386 404 Y HA 0.647 5.202 4.550 0.008 0.000 0.334 404 Y C -2.666 173.093 175.900 -0.236 0.000 1.002 404 Y CA -2.674 55.036 58.100 -0.650 0.000 1.068 404 Y CB 1.631 39.316 38.460 -1.293 0.000 1.203 404 Y HN 0.758 nan 8.280 nan 0.000 0.443 405 P HA 0.416 nan 4.420 nan 0.000 0.282 405 P C -1.614 175.511 177.300 -0.292 0.000 1.259 405 P CA -0.591 62.014 63.100 -0.824 0.000 0.826 405 P CB 1.309 32.544 31.700 -0.775 0.000 1.064 406 N N -1.380 117.174 118.700 -0.243 0.000 2.357 406 N HA 0.182 4.927 4.740 0.008 0.000 0.284 406 N C -0.746 174.788 175.510 0.040 0.000 1.236 406 N CA -0.847 52.160 53.050 -0.072 0.000 0.774 406 N CB 1.303 39.557 38.487 -0.389 0.000 1.534 406 N HN 0.178 nan 8.380 nan 0.000 0.478 407 S N 0.464 116.233 115.700 0.115 0.000 2.677 407 S HA 0.262 4.736 4.470 0.008 0.000 0.246 407 S C -0.723 173.708 174.600 -0.281 0.000 1.005 407 S CA -0.384 57.707 58.200 -0.182 0.000 1.062 407 S CB -1.018 61.909 63.200 -0.454 0.000 0.778 407 S HN 0.511 nan 8.310 nan 0.000 0.461 408 F N 0.179 120.130 119.950 0.002 0.000 2.802 408 F HA 0.293 4.825 4.527 0.009 0.000 0.346 408 F C 0.933 176.741 175.800 0.015 0.000 1.229 408 F CA -0.628 57.380 58.000 0.014 0.000 1.142 408 F CB -0.255 38.761 39.000 0.027 0.000 1.146 408 F HN 0.074 nan 8.300 nan 0.000 0.510 409 S N 0.046 115.840 115.700 0.157 0.000 3.171 409 S HA -0.164 4.311 4.470 0.008 0.000 0.279 409 S C 0.777 175.434 174.600 0.095 0.000 1.294 409 S CA 0.242 58.503 58.200 0.101 0.000 1.077 409 S CB -1.652 61.590 63.200 0.071 0.000 1.298 409 S HN 0.656 nan 8.310 nan 0.000 0.666 410 A N 1.863 124.761 122.820 0.130 0.000 2.429 410 A HA 0.521 4.846 4.320 0.008 0.000 0.242 410 A C -1.416 176.239 177.584 0.119 0.000 1.088 410 A CA -0.686 51.411 52.037 0.101 0.000 0.784 410 A CB -0.384 18.732 19.000 0.192 0.000 1.038 410 A HN 0.248 nan 8.150 nan 0.000 0.501 411 P HA 0.068 nan 4.420 nan 0.000 0.269 411 P C -0.401 176.934 177.300 0.057 0.000 1.200 411 P CA 0.484 63.557 63.100 -0.044 0.000 0.779 411 P CB 0.325 31.902 31.700 -0.203 0.000 0.841 412 E N 0.508 120.719 120.200 0.019 0.000 2.317 412 E HA 0.233 4.587 4.350 0.008 0.000 0.270 412 E C -0.243 176.365 176.600 0.014 0.000 0.885 412 E CA -0.657 55.765 56.400 0.037 0.000 0.760 412 E CB 1.277 31.037 29.700 0.100 0.000 1.227 412 E HN 0.597 nan 8.360 nan 0.000 0.434 413 H N 0.089 119.210 119.070 0.087 0.000 2.671 413 H HA 0.355 4.915 4.556 0.007 0.000 0.372 413 H C -0.378 174.989 175.328 0.066 0.000 1.227 413 H CA -0.582 55.499 56.048 0.055 0.000 1.426 413 H CB 0.481 30.291 29.762 0.079 0.000 1.480 413 H HN 0.296 nan 8.280 nan 0.000 0.611 414 Q N 1.940 121.882 119.800 0.236 0.000 2.464 414 Q HA 0.274 4.619 4.340 0.008 0.000 0.256 414 Q C -2.153 173.876 176.000 0.049 0.000 1.020 414 Q CA -2.043 53.834 55.803 0.123 0.000 0.716 414 Q CB 1.352 30.138 28.738 0.080 0.000 1.230 414 Q HN 0.477 nan 8.270 nan 0.000 0.494 415 P HA -0.245 nan 4.420 nan 0.000 0.218 415 P C 0.930 178.226 177.300 -0.008 0.000 1.146 415 P CA 1.593 64.675 63.100 -0.030 0.000 0.820 415 P CB 0.116 31.809 31.700 -0.013 0.000 0.778 416 S N -1.076 114.631 115.700 0.012 0.000 2.595 416 S HA 0.075 4.549 4.470 0.008 0.000 0.235 416 S C 1.570 176.176 174.600 0.010 0.000 0.974 416 S CA 0.593 58.800 58.200 0.012 0.000 0.942 416 S CB -0.903 62.306 63.200 0.015 0.000 0.766 416 S HN 0.169 nan 8.310 nan 0.000 0.536 417 A N 0.922 123.747 122.820 0.008 0.000 2.577 417 A HA 0.557 4.882 4.320 0.008 0.000 0.280 417 A C 0.419 178.009 177.584 0.010 0.000 1.331 417 A CA -0.592 51.451 52.037 0.010 0.000 0.935 417 A CB -0.242 18.766 19.000 0.013 0.000 1.082 417 A HN 0.530 nan 8.150 nan 0.000 0.525 418 L N 0.695 121.922 121.223 0.006 0.000 2.452 418 L HA 0.163 4.508 4.340 0.008 0.000 0.267 418 L C 0.408 177.300 176.870 0.037 0.000 1.188 418 L CA -0.467 54.378 54.840 0.008 0.000 0.821 418 L CB 0.589 42.644 42.059 -0.006 0.000 1.102 418 L HN 0.391 nan 8.230 nan 0.000 0.470 419 E N -0.205 120.025 120.200 0.051 0.000 2.391 419 E HA 0.073 4.427 4.350 0.008 0.000 0.255 419 E C -0.585 176.092 176.600 0.129 0.000 1.187 419 E CA -0.243 56.211 56.400 0.090 0.000 0.941 419 E CB 0.231 29.987 29.700 0.093 0.000 1.010 419 E HN 0.395 nan 8.360 nan 0.000 0.458 420 H N 0.636 119.738 119.070 0.052 0.000 2.767 420 H HA 0.132 4.692 4.556 0.007 0.000 0.316 420 H C -0.077 175.290 175.328 0.065 0.000 1.059 420 H CA -0.405 55.670 56.048 0.046 0.000 1.461 420 H CB 0.572 30.359 29.762 0.042 0.000 1.475 420 H HN 0.231 nan 8.280 nan 0.000 0.531 421 R N 3.975 124.335 120.500 -0.234 0.000 2.623 421 R HA 0.176 4.521 4.340 0.008 0.000 0.271 421 R C -0.604 175.452 176.300 -0.405 0.000 1.043 421 R CA 0.796 56.767 56.100 -0.215 0.000 1.083 421 R CB 0.306 30.520 30.300 -0.144 0.000 0.974 421 R HN 0.848 nan 8.270 nan 0.000 0.436 422 T N 1.874 116.328 114.554 -0.167 0.000 2.786 422 T HA 0.166 4.521 4.350 0.008 0.000 0.316 422 T C -1.996 172.644 174.700 -0.099 0.000 1.503 422 T CA -0.685 61.344 62.100 -0.117 0.000 1.019 422 T CB 1.075 69.953 68.868 0.016 0.000 1.415 422 T HN 0.714 nan 8.240 nan 0.000 0.496 423 H N 1.846 120.692 119.070 -0.373 0.000 2.529 423 H HA 0.642 5.203 4.556 0.008 0.000 0.348 423 H C -1.779 173.191 175.328 -0.597 0.000 1.079 423 H CA -0.533 55.329 56.048 -0.310 0.000 1.198 423 H CB 0.869 30.530 29.762 -0.167 0.000 1.521 423 H HN 0.502 nan 8.280 nan 0.000 0.514 424 F N 1.937 121.509 119.950 -0.629 0.000 2.561 424 F HA 0.239 4.772 4.527 0.009 0.000 0.313 424 F C -0.042 175.499 175.800 -0.433 0.000 1.126 424 F CA -0.617 57.165 58.000 -0.363 0.000 0.918 424 F CB 2.413 41.299 39.000 -0.191 0.000 1.199 424 F HN 0.323 nan 8.300 nan 0.000 0.444 425 S N 2.179 117.867 115.700 -0.019 0.000 2.756 425 S HA 0.871 5.345 4.470 0.008 0.000 0.303 425 S C -0.465 174.171 174.600 0.059 0.000 1.135 425 S CA -0.212 58.006 58.200 0.030 0.000 1.066 425 S CB 0.870 64.138 63.200 0.114 0.000 1.008 425 S HN 1.098 nan 8.310 nan 0.000 0.482 426 G N 2.705 111.536 108.800 0.050 0.000 2.495 426 G HA2 0.405 4.369 3.960 0.008 0.000 0.294 426 G HA3 0.405 4.369 3.960 0.008 0.000 0.294 426 G C -2.206 172.745 174.900 0.084 0.000 1.397 426 G CA -0.718 44.411 45.100 0.049 0.000 0.790 426 G HN 0.495 nan 8.290 nan 0.000 0.486 427 D N 0.113 120.599 120.400 0.143 0.000 2.308 427 D HA 0.394 5.039 4.640 0.008 0.000 0.251 427 D C 0.438 176.885 176.300 0.245 0.000 1.127 427 D CA -0.060 54.051 54.000 0.185 0.000 0.876 427 D CB 1.947 42.896 40.800 0.248 0.000 1.176 427 D HN 0.136 nan 8.370 nan 0.000 0.446 428 V N 3.894 123.888 119.914 0.133 0.000 2.364 428 V HA 0.136 4.260 4.120 0.008 0.000 0.252 428 V C 0.419 176.534 176.094 0.034 0.000 1.075 428 V CA 0.370 62.729 62.300 0.098 0.000 1.033 428 V CB -0.333 31.512 31.823 0.036 0.000 1.116 428 V HN 0.491 nan 8.190 nan 0.000 0.488 429 Q N 4.739 124.542 119.800 0.005 0.000 2.707 429 Q HA 0.579 4.924 4.340 0.008 0.000 0.307 429 Q C -1.048 174.651 176.000 -0.502 0.000 0.934 429 Q CA -1.058 54.527 55.803 -0.364 0.000 0.753 429 Q CB 1.962 30.383 28.738 -0.527 0.000 1.478 429 Q HN 0.577 nan 8.270 nan 0.000 0.458 430 R N 1.269 121.425 120.500 -0.573 0.000 2.272 430 R HA 0.375 4.720 4.340 0.008 0.000 0.323 430 R C -1.305 174.749 176.300 -0.411 0.000 1.002 430 R CA -0.243 55.661 56.100 -0.326 0.000 0.900 430 R CB 0.559 30.757 30.300 -0.169 0.000 1.151 430 R HN 0.320 nan 8.270 nan 0.000 0.507 431 F N 1.529 121.481 119.950 0.002 0.000 2.411 431 F HA 0.195 4.726 4.527 0.007 0.000 0.350 431 F C 1.174 176.984 175.800 0.016 0.000 1.114 431 F CA -0.763 57.244 58.000 0.011 0.000 1.135 431 F CB 0.602 39.611 39.000 0.015 0.000 1.120 431 F HN 0.347 nan 8.300 nan 0.000 0.495 432 N N 0.990 119.762 118.700 0.120 0.000 2.329 432 N HA -0.033 4.711 4.740 0.008 0.000 0.237 432 N C 0.438 176.013 175.510 0.109 0.000 1.258 432 N CA 0.571 53.672 53.050 0.085 0.000 0.866 432 N CB 0.743 39.266 38.487 0.060 0.000 1.102 432 N HN 0.682 nan 8.380 nan 0.000 0.440 433 S N -0.406 115.341 115.700 0.078 0.000 2.820 433 S HA 0.269 4.743 4.470 0.008 0.000 0.265 433 S C 1.160 175.785 174.600 0.042 0.000 1.043 433 S CA 0.045 58.288 58.200 0.070 0.000 1.245 433 S CB 0.078 63.324 63.200 0.078 0.000 1.187 433 S HN 0.537 nan 8.310 nan 0.000 0.673 434 A N 2.874 125.711 122.820 0.029 0.000 2.015 434 A HA 0.052 4.376 4.320 0.008 0.000 0.219 434 A C 1.765 179.349 177.584 -0.001 0.000 1.163 434 A CA 1.177 53.217 52.037 0.004 0.000 0.646 434 A CB -0.452 18.545 19.000 -0.005 0.000 0.806 434 A HN 0.475 nan 8.150 nan 0.000 0.448 435 N N 0.789 119.498 118.700 0.016 0.000 2.336 435 N HA 0.023 4.767 4.740 0.008 0.000 0.189 435 N C -0.494 175.029 175.510 0.022 0.000 1.113 435 N CA 0.110 53.169 53.050 0.014 0.000 0.858 435 N CB -0.063 38.435 38.487 0.017 0.000 0.970 435 N HN 0.426 nan 8.380 nan 0.000 0.471 436 D N 0.943 121.361 120.400 0.029 0.000 2.325 436 D HA -0.091 4.554 4.640 0.008 0.000 0.237 436 D C 0.324 176.638 176.300 0.022 0.000 1.328 436 D CA 0.327 54.351 54.000 0.041 0.000 0.918 436 D CB 0.394 41.224 40.800 0.050 0.000 1.156 436 D HN 0.033 nan 8.370 nan 0.000 0.485 437 D N -0.447 119.975 120.400 0.036 0.000 2.401 437 D HA -0.007 4.638 4.640 0.008 0.000 0.254 437 D C -0.009 176.255 176.300 -0.059 0.000 1.192 437 D CA 0.291 54.300 54.000 0.016 0.000 0.885 437 D CB -0.077 40.781 40.800 0.097 0.000 1.147 437 D HN 0.239 nan 8.370 nan 0.000 0.478 438 N N 2.169 120.835 118.700 -0.057 0.000 2.205 438 N HA 0.049 4.794 4.740 0.008 0.000 0.201 438 N C 0.993 176.442 175.510 -0.102 0.000 1.128 438 N CA -0.016 52.979 53.050 -0.092 0.000 0.867 438 N CB 1.201 39.638 38.487 -0.082 0.000 0.996 438 N HN 0.347 nan 8.380 nan 0.000 0.503 439 V N -4.006 115.863 119.914 -0.074 0.000 3.165 439 V HA 0.132 4.256 4.120 0.008 0.000 0.231 439 V C 1.744 177.811 176.094 -0.044 0.000 1.365 439 V CA 0.401 62.673 62.300 -0.046 0.000 1.286 439 V CB -0.171 31.661 31.823 0.014 0.000 1.081 439 V HN -0.060 nan 8.190 nan 0.000 0.477 440 T N 1.413 115.963 114.554 -0.008 0.000 2.238 440 T HA -0.408 3.947 4.350 0.008 0.000 0.209 440 T C 1.819 176.513 174.700 -0.010 0.000 1.608 440 T CA 3.391 65.517 62.100 0.043 0.000 1.140 440 T CB -0.845 68.112 68.868 0.149 0.000 0.854 440 T HN 0.700 nan 8.240 nan 0.000 0.402 441 Q N 0.201 119.932 119.800 -0.114 0.000 2.182 441 Q HA -0.179 4.165 4.340 0.008 0.000 0.213 441 Q C 2.530 178.361 176.000 -0.281 0.000 1.000 441 Q CA 2.026 57.707 55.803 -0.204 0.000 0.889 441 Q CB -0.766 27.744 28.738 -0.379 0.000 0.932 441 Q HN 0.530 nan 8.270 nan 0.000 0.415 442 V N 0.439 120.124 119.914 -0.382 0.000 2.261 442 V HA -0.294 3.831 4.120 0.008 0.000 0.246 442 V C 2.306 178.503 176.094 0.171 0.000 1.047 442 V CA 2.162 64.377 62.300 -0.141 0.000 1.015 442 V CB -0.777 30.999 31.823 -0.078 0.000 0.642 442 V HN 0.291 nan 8.190 nan 0.000 0.446 443 R N 0.609 121.192 120.500 0.139 0.000 2.112 443 R HA -0.263 4.081 4.340 0.008 0.000 0.242 443 R C 2.632 179.035 176.300 0.171 0.000 1.137 443 R CA 2.738 58.954 56.100 0.194 0.000 0.944 443 R CB -0.869 29.519 30.300 0.145 0.000 0.857 443 R HN 0.702 nan 8.270 nan 0.000 0.435 444 T N -1.031 113.607 114.554 0.139 0.000 2.674 444 T HA -0.224 4.131 4.350 0.008 0.000 0.265 444 T C 1.733 176.532 174.700 0.165 0.000 1.039 444 T CA 1.483 63.654 62.100 0.119 0.000 1.150 444 T CB -0.611 68.331 68.868 0.123 0.000 0.864 444 T HN 0.357 nan 8.240 nan 0.000 0.427 445 F N 1.118 121.143 119.950 0.125 0.000 2.048 445 F HA -0.265 4.267 4.527 0.008 0.000 0.296 445 F C 2.158 178.056 175.800 0.162 0.000 1.109 445 F CA 2.149 60.270 58.000 0.202 0.000 1.214 445 F CB -1.201 38.002 39.000 0.337 0.000 0.963 445 F HN 0.395 nan 8.300 nan 0.000 0.491 446 Y N -0.165 120.089 120.300 -0.077 0.000 2.352 446 Y HA -0.119 4.435 4.550 0.008 0.000 0.292 446 Y C 1.975 177.705 175.900 -0.283 0.000 1.136 446 Y CA 1.389 59.312 58.100 -0.296 0.000 1.227 446 Y CB -0.026 38.296 38.460 -0.231 0.000 0.991 446 Y HN 0.164 nan 8.280 nan 0.000 0.545 447 L N 0.131 121.215 121.223 -0.232 0.000 2.408 447 L HA -0.006 4.339 4.340 0.008 0.000 0.215 447 L C 1.332 178.061 176.870 -0.235 0.000 1.081 447 L CA 0.731 55.374 54.840 -0.327 0.000 0.840 447 L CB -0.025 41.891 42.059 -0.237 0.000 1.002 447 L HN 0.223 nan 8.230 nan 0.000 0.468 448 K N -1.537 118.769 120.400 -0.157 0.000 2.517 448 K HA 0.216 4.541 4.320 0.008 0.000 0.210 448 K C 0.964 177.515 176.600 -0.082 0.000 1.166 448 K CA 0.269 56.497 56.287 -0.098 0.000 1.030 448 K CB 0.948 33.428 32.500 -0.033 0.000 0.974 448 K HN 0.007 nan 8.250 nan 0.000 0.585 449 V N 1.576 121.406 119.914 -0.141 0.000 3.635 449 V HA 0.255 4.379 4.120 0.008 0.000 0.266 449 V C 0.487 176.452 176.094 -0.216 0.000 1.316 449 V CA 0.099 62.329 62.300 -0.117 0.000 1.060 449 V CB 0.396 32.212 31.823 -0.013 0.000 0.820 449 V HN 0.379 nan 8.190 nan 0.000 0.447 450 L N -0.216 120.819 121.223 -0.313 0.000 2.431 450 L HA 0.658 5.003 4.340 0.008 0.000 0.266 450 L C 0.120 176.850 176.870 -0.233 0.000 0.978 450 L CA -0.792 53.875 54.840 -0.290 0.000 0.822 450 L CB 1.899 43.697 42.059 -0.435 0.000 1.310 450 L HN 0.221 nan 8.230 nan 0.000 0.409 451 N N 1.908 120.514 118.700 -0.156 0.000 2.188 451 N HA -0.045 4.699 4.740 0.008 0.000 0.253 451 N C 0.588 176.013 175.510 -0.142 0.000 1.260 451 N CA 0.608 53.582 53.050 -0.127 0.000 0.915 451 N CB -0.024 38.415 38.487 -0.081 0.000 0.976 451 N HN 0.795 nan 8.380 nan 0.000 0.424 452 E N -1.838 118.304 120.200 -0.097 0.000 2.364 452 E HA 0.101 4.456 4.350 0.008 0.000 0.203 452 E C 1.376 177.947 176.600 -0.048 0.000 0.888 452 E CA 0.158 56.506 56.400 -0.086 0.000 0.989 452 E CB -0.157 29.502 29.700 -0.070 0.000 0.985 452 E HN 0.468 nan 8.360 nan 0.000 0.499 453 E N 1.058 121.238 120.200 -0.033 0.000 2.028 453 E HA -0.125 4.230 4.350 0.008 0.000 0.191 453 E C 1.921 178.524 176.600 0.004 0.000 0.988 453 E CA 0.958 57.353 56.400 -0.009 0.000 0.799 453 E CB -0.119 29.578 29.700 -0.005 0.000 0.755 453 E HN 0.313 nan 8.360 nan 0.000 0.447 454 Q N -0.009 119.786 119.800 -0.009 0.000 2.156 454 Q HA -0.202 4.143 4.340 0.008 0.000 0.211 454 Q C 2.204 178.215 176.000 0.017 0.000 0.995 454 Q CA 1.759 57.562 55.803 -0.000 0.000 0.877 454 Q CB -0.134 28.578 28.738 -0.044 0.000 0.920 454 Q HN 0.147 nan 8.270 nan 0.000 0.416 455 R N 0.086 120.581 120.500 -0.009 0.000 2.200 455 R HA -0.052 4.293 4.340 0.008 0.000 0.208 455 R C 2.228 178.578 176.300 0.083 0.000 1.033 455 R CA 1.141 57.267 56.100 0.044 0.000 1.000 455 R CB -0.006 30.272 30.300 -0.037 0.000 0.906 455 R HN 0.209 nan 8.270 nan 0.000 0.462 456 K N 0.815 121.242 120.400 0.046 0.000 2.116 456 K HA -0.060 4.265 4.320 0.008 0.000 0.203 456 K C 1.988 178.633 176.600 0.076 0.000 1.052 456 K CA 0.907 57.227 56.287 0.055 0.000 0.952 456 K CB 0.034 32.553 32.500 0.033 0.000 0.729 456 K HN -0.055 nan 8.250 nan 0.000 0.446 457 R N 0.542 121.088 120.500 0.078 0.000 2.061 457 R HA -0.061 4.283 4.340 0.008 0.000 0.230 457 R C 2.465 178.852 176.300 0.144 0.000 1.140 457 R CA 1.398 57.559 56.100 0.103 0.000 0.940 457 R CB -0.626 29.729 30.300 0.091 0.000 0.839 457 R HN 0.286 nan 8.270 nan 0.000 0.429 458 L N 0.715 122.032 121.223 0.157 0.000 2.137 458 L HA -0.267 4.078 4.340 0.008 0.000 0.213 458 L C 1.888 178.873 176.870 0.192 0.000 1.085 458 L CA 1.679 56.648 54.840 0.216 0.000 0.760 458 L CB -0.712 41.481 42.059 0.224 0.000 0.893 458 L HN 0.212 nan 8.230 nan 0.000 0.434 459 C N -0.086 119.300 119.300 0.144 0.000 2.489 459 C HA -0.061 4.403 4.460 0.008 0.000 0.279 459 C C 2.540 177.587 174.990 0.095 0.000 1.266 459 C CA 0.846 59.919 59.018 0.092 0.000 1.707 459 C CB -0.859 26.938 27.740 0.094 0.000 2.059 459 C HN 0.645 nan 8.230 nan 0.000 0.481 460 E N 1.405 121.682 120.200 0.128 0.000 2.058 460 E HA -0.196 4.159 4.350 0.008 0.000 0.194 460 E C 1.852 178.579 176.600 0.212 0.000 0.997 460 E CA 1.452 57.952 56.400 0.167 0.000 0.801 460 E CB -0.209 29.579 29.700 0.147 0.000 0.746 460 E HN 0.612 nan 8.360 nan 0.000 0.450 461 N N 1.084 119.923 118.700 0.232 0.000 2.039 461 N HA -0.161 4.583 4.740 0.008 0.000 0.193 461 N C 2.045 177.774 175.510 0.366 0.000 1.044 461 N CA 1.156 54.408 53.050 0.337 0.000 0.847 461 N CB -0.555 38.167 38.487 0.392 0.000 1.030 461 N HN 0.181 nan 8.380 nan 0.000 0.422 462 I N 1.302 121.997 120.570 0.208 0.000 2.113 462 I HA -0.302 3.872 4.170 0.008 0.000 0.242 462 I C 2.231 178.319 176.117 -0.049 0.000 1.064 462 I CA 1.787 63.008 61.300 -0.132 0.000 1.320 462 I CB -0.549 37.248 38.000 -0.338 0.000 1.028 462 I HN 0.121 nan 8.210 nan 0.000 0.406 463 A N 0.739 123.567 122.820 0.013 0.000 2.067 463 A HA 0.079 4.404 4.320 0.008 0.000 0.217 463 A C 2.354 179.946 177.584 0.012 0.000 1.156 463 A CA 1.151 53.202 52.037 0.024 0.000 0.683 463 A CB -1.020 18.069 19.000 0.149 0.000 0.808 463 A HN 0.491 nan 8.150 nan 0.000 0.455 464 G N -1.705 107.139 108.800 0.073 0.000 2.470 464 G HA2 -0.245 3.720 3.960 0.008 0.000 0.220 464 G HA3 -0.245 3.720 3.960 0.008 0.000 0.220 464 G C 1.517 176.420 174.900 0.006 0.000 1.121 464 G CA 1.253 46.320 45.100 -0.055 0.000 0.766 464 G HN 0.676 nan 8.290 nan 0.000 0.553 465 H N -0.650 118.470 119.070 0.084 0.000 2.545 465 H HA 0.148 4.708 4.556 0.007 0.000 0.283 465 H C 2.230 177.637 175.328 0.132 0.000 0.997 465 H CA 0.412 56.584 56.048 0.208 0.000 1.269 465 H CB 0.134 30.230 29.762 0.555 0.000 1.451 465 H HN 0.204 nan 8.280 nan 0.000 0.508 466 L N 2.875 124.168 121.223 0.116 0.000 2.141 466 L HA -0.096 4.248 4.340 0.008 0.000 0.209 466 L C 2.448 179.149 176.870 -0.283 0.000 1.094 466 L CA 1.975 56.556 54.840 -0.432 0.000 0.763 466 L CB -0.724 40.862 42.059 -0.789 0.000 0.908 466 L HN 0.299 nan 8.230 nan 0.000 0.437 467 K N -1.238 119.051 120.400 -0.185 0.000 2.286 467 K HA -0.178 4.147 4.320 0.008 0.000 0.203 467 K C 0.663 177.184 176.600 -0.132 0.000 1.045 467 K CA 1.836 58.031 56.287 -0.154 0.000 0.935 467 K CB -0.509 31.823 32.500 -0.279 0.000 0.737 467 K HN 0.426 nan 8.250 nan 0.000 0.460 468 D N 0.771 121.089 120.400 -0.137 0.000 2.340 468 D HA 0.136 4.781 4.640 0.008 0.000 0.217 468 D C 0.391 176.652 176.300 -0.065 0.000 1.081 468 D CA 0.148 54.086 54.000 -0.104 0.000 0.842 468 D CB 0.568 41.292 40.800 -0.126 0.000 0.934 468 D HN 0.393 nan 8.370 nan 0.000 0.511 469 A N 0.665 123.444 122.820 -0.068 0.000 2.259 469 A HA 0.272 4.597 4.320 0.008 0.000 0.278 469 A C 0.655 178.185 177.584 -0.089 0.000 1.107 469 A CA -0.415 51.589 52.037 -0.056 0.000 0.828 469 A CB 0.732 19.703 19.000 -0.049 0.000 1.111 469 A HN -0.044 nan 8.150 nan 0.000 0.498 470 Q N -0.674 119.056 119.800 -0.116 0.000 2.535 470 Q HA 0.156 4.501 4.340 0.008 0.000 0.228 470 Q C 0.710 176.660 176.000 -0.084 0.000 1.062 470 Q CA -0.472 55.286 55.803 -0.075 0.000 0.967 470 Q CB 0.362 29.068 28.738 -0.053 0.000 1.273 470 Q HN 0.643 nan 8.270 nan 0.000 0.554 471 L N 1.010 122.245 121.223 0.020 0.000 2.291 471 L HA -0.118 4.226 4.340 0.008 0.000 0.214 471 L C 2.048 178.955 176.870 0.063 0.000 1.120 471 L CA 1.101 55.956 54.840 0.026 0.000 0.799 471 L CB -0.587 41.501 42.059 0.047 0.000 0.925 471 L HN 0.725 nan 8.230 nan 0.000 0.446 472 F N -0.043 119.908 119.950 0.003 0.000 2.039 472 F HA -0.131 4.400 4.527 0.007 0.000 0.294 472 F C 2.323 178.129 175.800 0.009 0.000 1.130 472 F CA 0.851 58.854 58.000 0.005 0.000 1.189 472 F CB -1.160 37.846 39.000 0.009 0.000 0.983 472 F HN -0.174 nan 8.300 nan 0.000 0.471 473 I N 0.890 121.147 120.570 -0.522 0.000 2.143 473 I HA -0.399 3.776 4.170 0.008 0.000 0.245 473 I C 2.697 178.727 176.117 -0.145 0.000 1.068 473 I CA 2.070 63.169 61.300 -0.337 0.000 1.326 473 I CB -0.938 36.840 38.000 -0.370 0.000 1.028 473 I HN 0.381 nan 8.210 nan 0.000 0.412 474 Q N 0.483 120.190 119.800 -0.154 0.000 2.014 474 Q HA -0.273 4.072 4.340 0.008 0.000 0.207 474 Q C 2.285 178.245 176.000 -0.067 0.000 0.993 474 Q CA 1.798 57.521 55.803 -0.134 0.000 0.850 474 Q CB -0.135 28.537 28.738 -0.109 0.000 0.916 474 Q HN 0.269 nan 8.270 nan 0.000 0.417 475 K N 1.072 121.463 120.400 -0.014 0.000 2.000 475 K HA -0.224 4.100 4.320 0.008 0.000 0.218 475 K C 1.826 178.429 176.600 0.004 0.000 1.053 475 K CA 1.765 58.060 56.287 0.013 0.000 0.946 475 K CB -0.515 32.015 32.500 0.051 0.000 0.723 475 K HN 0.057 nan 8.250 nan 0.000 0.446 476 K N 0.091 120.503 120.400 0.021 0.000 2.000 476 K HA -0.233 4.092 4.320 0.008 0.000 0.218 476 K C 1.953 178.527 176.600 -0.044 0.000 1.053 476 K CA 2.057 58.349 56.287 0.008 0.000 0.946 476 K CB -0.597 31.926 32.500 0.038 0.000 0.723 476 K HN 0.167 nan 8.250 nan 0.000 0.446 477 A N 0.269 123.056 122.820 -0.055 0.000 1.894 477 A HA -0.253 4.071 4.320 0.008 0.000 0.220 477 A C 2.355 179.851 177.584 -0.147 0.000 1.237 477 A CA 2.576 54.540 52.037 -0.122 0.000 0.660 477 A CB -1.245 17.690 19.000 -0.109 0.000 0.835 477 A HN 0.238 nan 8.150 nan 0.000 0.461 478 V N 0.370 120.281 119.914 -0.005 0.000 2.490 478 V HA -0.238 3.887 4.120 0.008 0.000 0.250 478 V C 2.539 178.644 176.094 0.018 0.000 1.061 478 V CA 2.256 64.608 62.300 0.086 0.000 1.064 478 V CB -0.668 31.171 31.823 0.027 0.000 0.670 478 V HN 0.660 nan 8.190 nan 0.000 0.461 479 K N 0.570 120.952 120.400 -0.029 0.000 2.002 479 K HA -0.226 4.098 4.320 0.008 0.000 0.209 479 K C 2.044 178.605 176.600 -0.065 0.000 1.048 479 K CA 1.943 58.210 56.287 -0.033 0.000 0.930 479 K CB -0.255 32.229 32.500 -0.026 0.000 0.714 479 K HN 0.448 nan 8.250 nan 0.000 0.438 480 N N 0.646 119.263 118.700 -0.137 0.000 2.061 480 N HA -0.181 4.563 4.740 0.008 0.000 0.193 480 N C 1.771 177.144 175.510 -0.228 0.000 1.030 480 N CA 1.421 54.340 53.050 -0.219 0.000 0.856 480 N CB -0.668 37.609 38.487 -0.350 0.000 1.023 480 N HN 0.151 nan 8.380 nan 0.000 0.424 481 F N 1.174 120.994 119.950 -0.216 0.000 2.171 481 F HA -0.015 4.517 4.527 0.007 0.000 0.300 481 F C 2.643 178.296 175.800 -0.245 0.000 1.090 481 F CA 0.597 58.344 58.000 -0.421 0.000 1.293 481 F CB -0.709 37.909 39.000 -0.636 0.000 1.013 481 F HN -0.039 nan 8.300 nan 0.000 0.486 482 S N -0.273 115.454 115.700 0.044 0.000 2.368 482 S HA -0.194 4.280 4.470 0.008 0.000 0.225 482 S C 1.677 176.302 174.600 0.042 0.000 1.030 482 S CA 1.444 59.666 58.200 0.036 0.000 0.999 482 S CB -0.351 62.856 63.200 0.012 0.000 0.844 482 S HN 0.296 nan 8.310 nan 0.000 0.459 483 D N 0.589 121.001 120.400 0.020 0.000 2.182 483 D HA -0.098 4.546 4.640 0.008 0.000 0.201 483 D C 1.910 178.258 176.300 0.080 0.000 0.986 483 D CA 1.192 55.208 54.000 0.028 0.000 0.847 483 D CB -0.293 40.501 40.800 -0.010 0.000 0.942 483 D HN 0.438 nan 8.370 nan 0.000 0.467 484 V N -2.408 117.581 119.914 0.125 0.000 3.052 484 V HA 0.081 4.205 4.120 0.008 0.000 0.254 484 V C 0.407 176.708 176.094 0.344 0.000 1.100 484 V CA 0.931 63.357 62.300 0.209 0.000 1.112 484 V CB 0.022 32.005 31.823 0.267 0.000 0.738 484 V HN 0.292 nan 8.190 nan 0.000 0.469 485 H N -0.340 118.866 119.070 0.227 0.000 3.027 485 H HA 0.171 4.732 4.556 0.008 0.000 0.290 485 H C -2.845 172.630 175.328 0.245 0.000 1.190 485 H CA -0.096 56.113 56.048 0.267 0.000 1.637 485 H CB 2.121 32.149 29.762 0.444 0.000 2.214 485 H HN -0.029 nan 8.280 nan 0.000 0.451 486 P HA -0.119 nan 4.420 nan 0.000 0.225 486 P C 0.999 178.227 177.300 -0.120 0.000 1.148 486 P CA 1.069 64.040 63.100 -0.215 0.000 0.779 486 P CB 0.336 31.905 31.700 -0.218 0.000 0.780 487 E N -0.921 119.215 120.200 -0.106 0.000 2.190 487 E HA -0.120 4.235 4.350 0.008 0.000 0.191 487 E C 1.884 178.675 176.600 0.319 0.000 0.978 487 E CA -0.027 56.469 56.400 0.160 0.000 0.839 487 E CB -0.409 29.480 29.700 0.315 0.000 0.787 487 E HN 0.210 nan 8.360 nan 0.000 0.473 488 Y N 0.726 121.155 120.300 0.215 0.000 2.114 488 Y HA -0.248 4.307 4.550 0.007 0.000 0.282 488 Y C 2.200 178.045 175.900 -0.092 0.000 1.165 488 Y CA 1.330 59.369 58.100 -0.102 0.000 1.148 488 Y CB -0.165 38.039 38.460 -0.428 0.000 0.972 488 Y HN 0.192 nan 8.280 nan 0.000 0.504 489 G N -0.773 108.086 108.800 0.099 0.000 2.414 489 G HA2 -0.303 3.661 3.960 0.008 0.000 0.215 489 G HA3 -0.303 3.661 3.960 0.008 0.000 0.215 489 G C 1.667 176.576 174.900 0.015 0.000 1.188 489 G CA 1.151 46.264 45.100 0.022 0.000 0.783 489 G HN 0.498 nan 8.290 nan 0.000 0.537 490 S N 0.101 115.820 115.700 0.030 0.000 2.527 490 S HA 0.120 4.595 4.470 0.008 0.000 0.222 490 S C 2.100 176.715 174.600 0.026 0.000 0.985 490 S CA 0.282 58.493 58.200 0.018 0.000 0.921 490 S CB -0.034 63.174 63.200 0.013 0.000 0.772 490 S HN 0.425 nan 8.310 nan 0.000 0.529 491 R N 0.941 121.475 120.500 0.057 0.000 2.073 491 R HA 0.217 4.561 4.340 0.008 0.000 0.229 491 R C 2.089 178.399 176.300 0.017 0.000 1.120 491 R CA 1.391 57.524 56.100 0.056 0.000 0.967 491 R CB -0.514 29.853 30.300 0.112 0.000 0.862 491 R HN 0.423 nan 8.270 nan 0.000 0.436 492 I N 0.859 121.424 120.570 -0.008 0.000 2.252 492 I HA -0.248 3.926 4.170 0.008 0.000 0.245 492 I C 2.628 178.719 176.117 -0.044 0.000 1.102 492 I CA 1.147 62.409 61.300 -0.063 0.000 1.385 492 I CB -0.213 37.669 38.000 -0.196 0.000 1.064 492 I HN 0.144 nan 8.210 nan 0.000 0.414 493 Q N 1.451 121.232 119.800 -0.031 0.000 2.084 493 Q HA -0.167 4.178 4.340 0.008 0.000 0.202 493 Q C 2.184 178.169 176.000 -0.025 0.000 0.978 493 Q CA 2.231 58.020 55.803 -0.023 0.000 0.844 493 Q CB -0.284 28.446 28.738 -0.014 0.000 0.898 493 Q HN 0.466 nan 8.270 nan 0.000 0.426 494 A N 0.238 123.042 122.820 -0.027 0.000 1.917 494 A HA -0.189 4.135 4.320 0.008 0.000 0.219 494 A C 2.139 179.675 177.584 -0.081 0.000 1.182 494 A CA 1.596 53.607 52.037 -0.043 0.000 0.633 494 A CB -0.874 18.105 19.000 -0.034 0.000 0.819 494 A HN 0.478 nan 8.150 nan 0.000 0.448 495 L N -0.972 120.201 121.223 -0.084 0.000 2.056 495 L HA -0.135 4.210 4.340 0.008 0.000 0.207 495 L C 2.591 179.360 176.870 -0.167 0.000 1.078 495 L CA 0.997 55.732 54.840 -0.175 0.000 0.749 495 L CB -0.339 41.674 42.059 -0.076 0.000 0.901 495 L HN 0.398 nan 8.230 nan 0.000 0.433 496 L N -0.560 120.663 121.223 0.000 0.000 2.131 496 L HA -0.251 4.093 4.340 0.008 0.000 0.210 496 L C 2.099 178.997 176.870 0.047 0.000 1.092 496 L CA 1.058 55.955 54.840 0.094 0.000 0.759 496 L CB -0.421 41.654 42.059 0.027 0.000 0.903 496 L HN 0.307 nan 8.230 nan 0.000 0.435 497 D N 0.140 120.527 120.400 -0.021 0.000 2.084 497 D HA -0.221 4.423 4.640 0.008 0.000 0.194 497 D C 2.040 178.319 176.300 -0.035 0.000 0.990 497 D CA 1.376 55.362 54.000 -0.023 0.000 0.826 497 D CB -0.075 40.706 40.800 -0.031 0.000 0.971 497 D HN 0.312 nan 8.370 nan 0.000 0.453 498 K N -0.673 119.658 120.400 -0.115 0.000 2.442 498 K HA -0.140 4.185 4.320 0.008 0.000 0.198 498 K C 1.323 177.857 176.600 -0.111 0.000 1.042 498 K CA 0.892 57.088 56.287 -0.151 0.000 0.958 498 K CB -0.083 32.277 32.500 -0.234 0.000 0.766 498 K HN 0.135 nan 8.250 nan 0.000 0.474 499 Y N 1.218 121.511 120.300 -0.012 0.000 2.266 499 Y HA 0.146 4.701 4.550 0.008 0.000 0.294 499 Y C 1.149 177.041 175.900 -0.014 0.000 1.127 499 Y CA -0.335 57.758 58.100 -0.012 0.000 1.140 499 Y CB -0.659 37.790 38.460 -0.018 0.000 1.071 499 Y HN 0.087 nan 8.280 nan 0.000 0.525 500 N N 0.000 118.801 118.700 0.169 0.000 1.763 500 N HA 0.000 4.745 4.740 0.008 0.000 0.220 500 N CA 0.000 53.098 53.050 0.079 0.000 0.885 500 N CB 0.000 38.521 38.487 0.057 0.000 1.341 500 N HN 0.000 nan 8.380 nan 0.000 0.667