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 3hfq_1_B DATA FIRST_RESID 2 DATA SEQUENCE QERILFGTYT KKTSQGIYQG TLDTTAKTLT NDGLLAATQN PTYLALSAKD DATA SEQUENCE CLYSVDKEDD EGGIAAWQID GQTAHKLNTV VAPGTPPAYV AVDEARQLVY DATA SEQUENCE SANYHKGTAE VXKIAADGAL TLTDTVQHSG HGPRPEQDGS HIHYTDLTPD DATA SEQUENCE NRLAVIDLGS DKVYVYNVSD AGQLSEQSVL TXEAGFGPRH LVFSPDGQYA DATA SEQUENCE FLAGELSSQI ASLKYDTQTG AFTQLGIVKT IPADYTAHNG AAAIRLSHDG DATA SEQUENCE HFLYVSNRGY NTLAVFAVTA DGHLTLIQQI STEGDFPRDF DLDPTEAFVV DATA SEQUENCE VVNQNTDNAT LYARDLTSGK LSLLQKDVTV PEGVCVRFLE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 2 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 2 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 3 E N 2.874 123.079 120.200 0.008 0.000 2.146 3 E HA 0.330 4.669 4.350 -0.019 0.000 0.282 3 E C -0.400 176.236 176.600 0.062 0.000 0.989 3 E CA -0.872 55.560 56.400 0.053 0.000 0.799 3 E CB 1.107 30.862 29.700 0.091 0.000 1.088 3 E HN 0.140 nan 8.360 nan 0.000 0.397 4 R N 2.638 123.157 120.500 0.031 0.000 2.539 4 R HA 0.470 4.798 4.340 -0.019 0.000 0.275 4 R C 0.093 176.334 176.300 -0.098 0.000 1.077 4 R CA -0.150 55.929 56.100 -0.035 0.000 1.097 4 R CB 0.232 30.502 30.300 -0.050 0.000 1.018 4 R HN 0.524 nan 8.270 nan 0.000 0.483 5 I N 2.348 122.757 120.570 -0.269 0.000 2.769 5 I HA 0.422 4.581 4.170 -0.019 0.000 0.298 5 I C -0.404 175.336 176.117 -0.627 0.000 1.128 5 I CA -0.926 60.021 61.300 -0.590 0.000 1.031 5 I CB 2.052 39.468 38.000 -0.973 0.000 1.235 5 I HN 0.150 nan 8.210 nan 0.000 0.423 6 L N 4.022 124.832 121.223 -0.689 0.000 2.346 6 L HA 0.583 4.912 4.340 -0.019 0.000 0.274 6 L C -1.376 175.091 176.870 -0.673 0.000 1.007 6 L CA -0.529 53.998 54.840 -0.522 0.000 0.818 6 L CB 1.922 43.786 42.059 -0.325 0.000 1.284 6 L HN 0.393 nan 8.230 nan 0.000 0.424 7 F N 0.360 120.245 119.950 -0.109 0.000 2.467 7 F HA 0.568 5.085 4.527 -0.016 0.000 0.336 7 F C 0.865 176.637 175.800 -0.046 0.000 1.123 7 F CA -0.667 57.285 58.000 -0.079 0.000 0.964 7 F CB 1.942 40.922 39.000 -0.034 0.000 1.136 7 F HN 0.415 nan 8.300 nan 0.000 0.447 8 G N 1.069 109.919 108.800 0.083 0.000 2.448 8 G HA2 0.599 4.547 3.960 -0.019 0.000 0.285 8 G HA3 0.599 4.547 3.960 -0.019 0.000 0.285 8 G C -0.564 174.386 174.900 0.082 0.000 1.176 8 G CA -0.255 44.861 45.100 0.027 0.000 0.852 8 G HN 0.718 nan 8.290 nan 0.000 0.530 9 T N -2.028 112.561 114.554 0.059 0.000 2.731 9 T HA 0.576 4.914 4.350 -0.019 0.000 0.300 9 T C -1.361 173.343 174.700 0.008 0.000 1.283 9 T CA -0.819 61.329 62.100 0.080 0.000 1.005 9 T CB 1.254 70.219 68.868 0.162 0.000 1.420 9 T HN 0.357 nan 8.240 nan 0.000 0.503 10 Y N 0.644 121.002 120.300 0.097 0.000 2.419 10 Y HA 0.571 5.111 4.550 -0.015 0.000 0.328 10 Y C 1.278 177.225 175.900 0.078 0.000 1.162 10 Y CA -0.280 57.871 58.100 0.085 0.000 1.174 10 Y CB 2.072 40.574 38.460 0.069 0.000 1.228 10 Y HN 0.923 nan 8.280 nan 0.000 0.473 11 T N -1.830 112.875 114.554 0.251 0.000 3.416 11 T HA 0.346 4.684 4.350 -0.019 0.000 0.245 11 T C 0.208 174.985 174.700 0.129 0.000 1.081 11 T CA -0.611 61.587 62.100 0.162 0.000 1.190 11 T CB -0.145 68.798 68.868 0.126 0.000 1.068 11 T HN 0.604 nan 8.240 nan 0.000 0.580 12 K N 0.465 120.936 120.400 0.120 0.000 2.352 12 K HA 0.288 4.597 4.320 -0.019 0.000 0.194 12 K C 1.624 178.241 176.600 0.030 0.000 1.038 12 K CA 0.244 56.567 56.287 0.059 0.000 1.023 12 K CB 0.526 33.034 32.500 0.014 0.000 0.840 12 K HN 0.305 nan 8.250 nan 0.000 0.519 13 K N -0.784 119.636 120.400 0.034 0.000 2.506 13 K HA 0.064 4.373 4.320 -0.019 0.000 0.237 13 K C 1.662 178.275 176.600 0.022 0.000 1.276 13 K CA 1.014 57.310 56.287 0.014 0.000 0.753 13 K CB 0.453 32.949 32.500 -0.005 0.000 1.627 13 K HN 0.027 nan 8.250 nan 0.000 0.397 14 T N -1.753 112.816 114.554 0.024 0.000 2.959 14 T HA 0.122 4.460 4.350 -0.019 0.000 0.254 14 T C 0.851 175.591 174.700 0.065 0.000 1.003 14 T CA -0.314 61.802 62.100 0.027 0.000 0.950 14 T CB 0.440 69.306 68.868 -0.003 0.000 1.090 14 T HN 0.031 nan 8.240 nan 0.000 0.503 15 S N 1.043 116.797 115.700 0.089 0.000 2.562 15 S HA 0.192 4.650 4.470 -0.019 0.000 0.281 15 S C 0.746 175.463 174.600 0.195 0.000 1.333 15 S CA -0.356 57.958 58.200 0.191 0.000 1.052 15 S CB 0.866 64.184 63.200 0.197 0.000 0.884 15 S HN 0.516 nan 8.310 nan 0.000 0.506 16 Q N 2.407 122.351 119.800 0.240 0.000 2.217 16 Q HA 0.336 4.665 4.340 -0.019 0.000 0.217 16 Q C 0.859 176.843 176.000 -0.027 0.000 0.844 16 Q CA 0.158 56.005 55.803 0.072 0.000 0.957 16 Q CB 0.981 29.734 28.738 0.026 0.000 1.127 16 Q HN 0.960 nan 8.270 nan 0.000 0.503 17 G N 0.780 109.566 108.800 -0.022 0.000 2.480 17 G HA2 0.039 3.988 3.960 -0.019 0.000 0.109 17 G HA3 0.039 3.988 3.960 -0.019 0.000 0.109 17 G C -1.468 173.340 174.900 -0.153 0.000 1.172 17 G CA -1.020 44.015 45.100 -0.110 0.000 1.091 17 G HN 0.056 nan 8.290 nan 0.000 0.464 18 I N 1.623 122.003 120.570 -0.316 0.000 2.331 18 I HA 0.519 4.677 4.170 -0.019 0.000 0.292 18 I C -0.661 175.228 176.117 -0.380 0.000 0.998 18 I CA -0.588 60.561 61.300 -0.251 0.000 1.267 18 I CB 1.083 38.876 38.000 -0.345 0.000 1.386 18 I HN 0.359 nan 8.210 nan 0.000 0.476 19 Y N 4.151 124.433 120.300 -0.029 0.000 2.496 19 Y HA 0.451 4.991 4.550 -0.017 0.000 0.331 19 Y C 0.132 176.056 175.900 0.041 0.000 1.140 19 Y CA -0.745 57.368 58.100 0.022 0.000 1.166 19 Y CB 1.358 39.867 38.460 0.081 0.000 1.249 19 Y HN 0.457 nan 8.280 nan 0.000 0.479 20 Q N 0.739 120.638 119.800 0.165 0.000 2.365 20 Q HA 0.844 5.172 4.340 -0.019 0.000 0.269 20 Q C -0.892 175.190 176.000 0.135 0.000 1.061 20 Q CA -1.120 54.708 55.803 0.042 0.000 0.816 20 Q CB 2.736 31.439 28.738 -0.059 0.000 1.325 20 Q HN 0.824 nan 8.270 nan 0.000 0.446 21 G N 0.608 109.444 108.800 0.060 0.000 2.798 21 G HA2 0.726 4.674 3.960 -0.019 0.000 0.286 21 G HA3 0.726 4.674 3.960 -0.019 0.000 0.286 21 G C -1.330 173.572 174.900 0.003 0.000 1.389 21 G CA -0.721 44.463 45.100 0.140 0.000 0.894 21 G HN 0.506 nan 8.290 nan 0.000 0.488 22 T N 0.367 114.936 114.554 0.025 0.000 2.991 22 T HA 0.415 4.754 4.350 -0.019 0.000 0.303 22 T C -1.401 173.295 174.700 -0.006 0.000 1.015 22 T CA -0.345 61.751 62.100 -0.006 0.000 1.007 22 T CB 1.678 70.540 68.868 -0.009 0.000 1.034 22 T HN 0.542 nan 8.240 nan 0.000 0.446 23 L N 3.578 124.798 121.223 -0.006 0.000 2.262 23 L HA 0.526 4.855 4.340 -0.019 0.000 0.288 23 L C -0.460 176.340 176.870 -0.117 0.000 1.035 23 L CA -0.401 54.406 54.840 -0.055 0.000 0.820 23 L CB 0.679 42.749 42.059 0.020 0.000 1.204 23 L HN 0.528 nan 8.230 nan 0.000 0.424 24 D N 2.958 123.275 120.400 -0.139 0.000 2.380 24 D HA 0.084 4.713 4.640 -0.019 0.000 0.230 24 D C 1.100 177.281 176.300 -0.198 0.000 1.154 24 D CA 0.260 54.188 54.000 -0.119 0.000 0.859 24 D CB 1.437 42.195 40.800 -0.070 0.000 1.045 24 D HN 0.772 nan 8.370 nan 0.000 0.495 25 T N 0.157 114.597 114.554 -0.190 0.000 3.007 25 T HA -0.091 4.247 4.350 -0.019 0.000 0.270 25 T C 1.503 176.226 174.700 0.039 0.000 1.107 25 T CA 0.995 62.996 62.100 -0.165 0.000 1.118 25 T CB 0.083 68.975 68.868 0.039 0.000 0.889 25 T HN 0.233 nan 8.240 nan 0.000 0.506 26 T N 1.565 116.125 114.554 0.010 0.000 2.901 26 T HA 0.391 4.729 4.350 -0.019 0.000 0.252 26 T C 2.389 177.107 174.700 0.030 0.000 1.035 26 T CA 0.702 62.824 62.100 0.038 0.000 1.142 26 T CB -0.524 68.358 68.868 0.022 0.000 0.869 26 T HN 0.528 nan 8.240 nan 0.000 0.442 27 A N 0.829 123.650 122.820 0.001 0.000 2.123 27 A HA 0.186 4.495 4.320 -0.019 0.000 0.214 27 A C 0.831 178.417 177.584 0.004 0.000 1.152 27 A CA 0.452 52.489 52.037 0.001 0.000 0.728 27 A CB -0.367 18.626 19.000 -0.012 0.000 0.814 27 A HN 0.528 nan 8.150 nan 0.000 0.464 28 K N 0.366 120.756 120.400 -0.016 0.000 3.244 28 K HA -0.136 4.173 4.320 -0.019 0.000 0.270 28 K C -0.282 176.296 176.600 -0.035 0.000 1.016 28 K CA 0.800 57.080 56.287 -0.012 0.000 0.754 28 K CB -2.283 30.289 32.500 0.120 0.000 1.326 28 K HN 0.783 nan 8.250 nan 0.000 0.465 29 T N -2.235 112.272 114.554 -0.080 0.000 2.906 29 T HA 0.721 5.060 4.350 -0.019 0.000 0.295 29 T C -0.909 173.748 174.700 -0.071 0.000 1.075 29 T CA -1.218 60.847 62.100 -0.058 0.000 1.005 29 T CB 2.227 71.071 68.868 -0.040 0.000 1.136 29 T HN 0.144 nan 8.240 nan 0.000 0.498 30 L N 1.363 122.558 121.223 -0.046 0.000 2.356 30 L HA 0.785 5.114 4.340 -0.019 0.000 0.277 30 L C -0.809 176.049 176.870 -0.019 0.000 0.996 30 L CA 0.049 54.875 54.840 -0.022 0.000 0.822 30 L CB 2.001 44.056 42.059 -0.006 0.000 1.256 30 L HN 1.012 nan 8.230 nan 0.000 0.413 31 T N 3.283 117.840 114.554 0.003 0.000 2.876 31 T HA 0.387 4.726 4.350 -0.019 0.000 0.289 31 T C -0.887 173.833 174.700 0.034 0.000 1.014 31 T CA -0.565 61.534 62.100 -0.002 0.000 0.986 31 T CB 1.331 70.196 68.868 -0.005 0.000 1.021 31 T HN 0.539 nan 8.240 nan 0.000 0.458 32 N N 1.917 120.616 118.700 -0.003 0.000 2.462 32 N HA 0.145 4.874 4.740 -0.019 0.000 0.242 32 N C 0.076 175.613 175.510 0.045 0.000 1.010 32 N CA -0.473 52.592 53.050 0.025 0.000 0.939 32 N CB 0.860 39.283 38.487 -0.107 0.000 1.127 32 N HN 0.450 nan 8.380 nan 0.000 0.509 33 D N 2.382 122.827 120.400 0.075 0.000 2.363 33 D HA 0.149 4.778 4.640 -0.019 0.000 0.220 33 D C 0.951 177.286 176.300 0.057 0.000 0.994 33 D CA 0.770 54.797 54.000 0.046 0.000 0.890 33 D CB 0.203 41.018 40.800 0.025 0.000 0.906 33 D HN 0.761 nan 8.370 nan 0.000 0.530 34 G N 0.249 109.123 108.800 0.123 0.000 2.354 34 G HA2 -0.044 3.904 3.960 -0.019 0.000 0.582 34 G HA3 -0.044 3.904 3.960 -0.019 0.000 0.582 34 G C -1.431 173.520 174.900 0.085 0.000 1.316 34 G CA -0.934 44.250 45.100 0.139 0.000 0.995 34 G HN 0.128 nan 8.290 nan 0.000 0.573 35 L N 0.206 121.372 121.223 -0.094 0.000 2.462 35 L HA 0.558 4.887 4.340 -0.019 0.000 0.272 35 L C 1.444 178.131 176.870 -0.305 0.000 1.166 35 L CA 0.245 54.818 54.840 -0.444 0.000 0.880 35 L CB 1.124 42.933 42.059 -0.416 0.000 1.142 35 L HN 0.867 nan 8.230 nan 0.000 0.473 36 L N 5.169 126.173 121.223 -0.366 0.000 2.221 36 L HA 0.553 4.881 4.340 -0.019 0.000 0.202 36 L C 0.421 177.063 176.870 -0.380 0.000 1.074 36 L CA 1.126 55.776 54.840 -0.316 0.000 0.795 36 L CB 0.039 41.906 42.059 -0.319 0.000 0.960 36 L HN 0.721 nan 8.230 nan 0.000 0.458 37 A N -0.476 122.059 122.820 -0.474 0.000 2.488 37 A HA 0.769 5.077 4.320 -0.019 0.000 0.295 37 A C -0.836 176.527 177.584 -0.368 0.000 1.045 37 A CA -0.106 51.625 52.037 -0.511 0.000 0.703 37 A CB 0.725 19.069 19.000 -1.094 0.000 1.271 37 A HN 0.250 nan 8.150 nan 0.000 0.400 38 A N 1.686 124.402 122.820 -0.174 0.000 2.354 38 A HA 0.732 5.040 4.320 -0.019 0.000 0.281 38 A C 0.286 177.897 177.584 0.045 0.000 1.174 38 A CA 0.535 52.527 52.037 -0.076 0.000 0.828 38 A CB 0.098 19.086 19.000 -0.020 0.000 1.099 38 A HN 1.748 nan 8.150 nan 0.000 0.516 39 T N 1.641 116.219 114.554 0.040 0.000 2.786 39 T HA 0.459 4.798 4.350 -0.019 0.000 0.316 39 T C -1.523 173.236 174.700 0.099 0.000 1.503 39 T CA -0.593 61.594 62.100 0.146 0.000 1.019 39 T CB 1.018 70.055 68.868 0.282 0.000 1.415 39 T HN 0.611 nan 8.240 nan 0.000 0.496 40 Q N 2.901 122.770 119.800 0.115 0.000 2.279 40 Q HA 0.472 4.800 4.340 -0.019 0.000 0.256 40 Q C 0.243 176.301 176.000 0.096 0.000 0.937 40 Q CA -0.240 55.622 55.803 0.098 0.000 0.933 40 Q CB 0.349 29.141 28.738 0.090 0.000 1.189 40 Q HN 0.592 nan 8.270 nan 0.000 0.417 41 N N 2.441 121.198 118.700 0.096 0.000 2.700 41 N HA -0.148 4.580 4.740 -0.019 0.000 0.265 41 N C -2.289 173.223 175.510 0.003 0.000 0.975 41 N CA 0.451 53.538 53.050 0.063 0.000 0.800 41 N CB -0.542 38.014 38.487 0.116 0.000 0.908 41 N HN 0.506 nan 8.380 nan 0.000 0.551 42 P HA 0.046 nan 4.420 nan 0.000 0.231 42 P C 1.049 178.333 177.300 -0.027 0.000 1.811 42 P CA -0.070 63.044 63.100 0.023 0.000 1.051 42 P CB -0.319 31.394 31.700 0.021 0.000 1.951 43 T N -1.591 112.918 114.554 -0.075 0.000 3.007 43 T HA -0.068 4.270 4.350 -0.019 0.000 0.270 43 T C 0.224 174.993 174.700 0.115 0.000 1.107 43 T CA 0.910 62.947 62.100 -0.105 0.000 1.118 43 T CB -0.496 68.214 68.868 -0.264 0.000 0.889 43 T HN 0.179 nan 8.240 nan 0.000 0.506 44 Y N -0.331 119.966 120.300 -0.006 0.000 2.544 44 Y HA 0.627 5.165 4.550 -0.020 0.000 0.342 44 Y C -1.413 174.476 175.900 -0.018 0.000 1.062 44 Y CA -1.722 56.382 58.100 0.007 0.000 1.023 44 Y CB 1.720 40.194 38.460 0.023 0.000 1.308 44 Y HN 0.046 nan 8.280 nan 0.000 0.457 45 L N 3.484 124.557 121.223 -0.249 0.000 2.354 45 L HA 1.018 5.346 4.340 -0.019 0.000 0.264 45 L C -0.955 175.863 176.870 -0.088 0.000 1.008 45 L CA -1.202 53.564 54.840 -0.123 0.000 0.819 45 L CB 2.188 44.133 42.059 -0.190 0.000 1.339 45 L HN 0.688 nan 8.230 nan 0.000 0.420 46 A N 2.388 125.222 122.820 0.022 0.000 2.486 46 A HA 0.897 5.205 4.320 -0.019 0.000 0.300 46 A C -1.421 176.228 177.584 0.109 0.000 1.048 46 A CA -0.417 51.659 52.037 0.066 0.000 0.696 46 A CB 1.662 20.727 19.000 0.108 0.000 1.278 46 A HN 0.597 nan 8.150 nan 0.000 0.405 47 L N 1.508 122.782 121.223 0.085 0.000 2.354 47 L HA 0.699 5.028 4.340 -0.019 0.000 0.269 47 L C 0.590 177.530 176.870 0.117 0.000 1.005 47 L CA -0.648 54.231 54.840 0.066 0.000 0.819 47 L CB 2.433 44.493 42.059 0.001 0.000 1.311 47 L HN 0.896 nan 8.230 nan 0.000 0.423 48 S N 0.677 116.451 115.700 0.124 0.000 2.718 48 S HA 0.611 5.070 4.470 -0.019 0.000 0.300 48 S C 0.804 175.444 174.600 0.067 0.000 1.117 48 S CA -0.067 58.213 58.200 0.132 0.000 1.002 48 S CB 1.802 65.131 63.200 0.216 0.000 1.092 48 S HN 0.690 nan 8.310 nan 0.000 0.542 49 A N 0.608 123.463 122.820 0.058 0.000 2.067 49 A HA 0.206 4.514 4.320 -0.019 0.000 0.219 49 A C 2.032 179.634 177.584 0.029 0.000 1.158 49 A CA 1.493 53.553 52.037 0.037 0.000 0.661 49 A CB -1.396 17.625 19.000 0.035 0.000 0.801 49 A HN 1.236 nan 8.150 nan 0.000 0.452 50 K N -0.134 120.288 120.400 0.037 0.000 2.504 50 K HA 0.215 4.524 4.320 -0.019 0.000 0.199 50 K C 0.222 176.829 176.600 0.013 0.000 1.028 50 K CA 0.578 56.881 56.287 0.027 0.000 1.164 50 K CB -0.790 31.733 32.500 0.037 0.000 0.877 50 K HN 0.478 nan 8.250 nan 0.000 0.508 51 D N -1.062 119.340 120.400 0.003 0.000 2.870 51 D HA -0.127 4.502 4.640 -0.019 0.000 0.228 51 D C -0.532 175.736 176.300 -0.054 0.000 1.147 51 D CA 0.798 54.784 54.000 -0.024 0.000 0.757 51 D CB -2.341 38.445 40.800 -0.023 0.000 1.091 51 D HN 0.569 nan 8.370 nan 0.000 0.429 52 C N 0.595 119.853 119.300 -0.070 0.000 2.365 52 C HA 0.650 5.098 4.460 -0.019 0.000 0.351 52 C C 0.579 175.355 174.990 -0.357 0.000 1.240 52 C CA -0.845 58.055 59.018 -0.197 0.000 2.062 52 C CB 0.954 28.576 27.740 -0.196 0.000 2.387 52 C HN 0.379 nan 8.230 nan 0.000 0.537 53 L N 3.718 124.700 121.223 -0.401 0.000 2.329 53 L HA 0.616 4.944 4.340 -0.019 0.000 0.279 53 L C -1.409 175.199 176.870 -0.437 0.000 1.014 53 L CA -0.007 54.642 54.840 -0.318 0.000 0.814 53 L CB 0.735 42.683 42.059 -0.186 0.000 1.257 53 L HN 0.636 nan 8.230 nan 0.000 0.424 54 Y N 2.985 123.370 120.300 0.142 0.000 2.326 54 Y HA 0.649 5.187 4.550 -0.019 0.000 0.329 54 Y C 0.031 176.015 175.900 0.140 0.000 0.973 54 Y CA -0.620 57.569 58.100 0.149 0.000 1.162 54 Y CB 1.968 40.462 38.460 0.056 0.000 1.147 54 Y HN 0.655 nan 8.280 nan 0.000 0.456 55 S N 0.839 116.740 115.700 0.335 0.000 2.568 55 S HA 0.737 5.196 4.470 -0.019 0.000 0.293 55 S C -0.851 173.880 174.600 0.218 0.000 1.089 55 S CA -0.951 57.396 58.200 0.244 0.000 0.945 55 S CB 1.492 64.839 63.200 0.246 0.000 1.077 55 S HN 0.315 nan 8.310 nan 0.000 0.485 56 V N 2.138 122.152 119.914 0.166 0.000 2.673 56 V HA 0.294 4.403 4.120 -0.019 0.000 0.303 56 V C 0.144 176.322 176.094 0.140 0.000 1.046 56 V CA 0.741 63.125 62.300 0.141 0.000 1.126 56 V CB 0.673 32.570 31.823 0.123 0.000 0.934 56 V HN 1.051 nan 8.190 nan 0.000 0.487 57 D N 3.334 123.807 120.400 0.122 0.000 2.602 57 D HA 0.508 5.137 4.640 -0.019 0.000 0.236 57 D C -1.006 175.347 176.300 0.089 0.000 1.209 57 D CA -0.751 53.320 54.000 0.118 0.000 0.831 57 D CB 1.845 42.715 40.800 0.117 0.000 1.478 57 D HN 0.483 nan 8.370 nan 0.000 0.438 58 K N 1.755 122.205 120.400 0.083 0.000 2.578 58 K HA 0.337 4.646 4.320 -0.019 0.000 0.250 58 K C -1.432 175.201 176.600 0.054 0.000 0.955 58 K CA -0.644 55.683 56.287 0.068 0.000 0.825 58 K CB 1.183 33.728 32.500 0.075 0.000 1.151 58 K HN 0.281 nan 8.250 nan 0.000 0.432 59 E N 3.510 123.732 120.200 0.038 0.000 2.141 59 E HA 0.236 4.574 4.350 -0.019 0.000 0.259 59 E C 0.320 176.933 176.600 0.023 0.000 0.883 59 E CA 0.703 57.117 56.400 0.024 0.000 0.744 59 E CB 1.193 30.898 29.700 0.007 0.000 1.150 59 E HN 0.993 nan 8.360 nan 0.000 0.420 60 D N 3.144 123.558 120.400 0.025 0.000 3.639 60 D HA -0.248 4.380 4.640 -0.019 0.000 0.162 60 D C 0.475 176.790 176.300 0.025 0.000 1.054 60 D CA 1.483 55.496 54.000 0.021 0.000 1.085 60 D CB -1.317 39.492 40.800 0.015 0.000 0.547 60 D HN 0.587 nan 8.370 nan 0.000 0.595 61 D N 1.347 121.759 120.400 0.021 0.000 2.328 61 D HA 0.166 4.794 4.640 -0.019 0.000 0.226 61 D C 0.170 176.484 176.300 0.024 0.000 1.066 61 D CA 0.799 54.812 54.000 0.021 0.000 0.861 61 D CB -0.124 40.685 40.800 0.016 0.000 0.912 61 D HN 0.843 nan 8.370 nan 0.000 0.521 62 E N -0.010 120.205 120.200 0.026 0.000 2.227 62 E HA 0.610 4.949 4.350 -0.019 0.000 0.268 62 E C -0.143 176.480 176.600 0.038 0.000 0.907 62 E CA -1.121 55.297 56.400 0.029 0.000 0.786 62 E CB 2.155 31.868 29.700 0.021 0.000 1.191 62 E HN 0.131 nan 8.360 nan 0.000 0.411 63 G N 0.125 108.953 108.800 0.048 0.000 2.473 63 G HA2 0.746 4.695 3.960 -0.019 0.000 0.321 63 G HA3 0.746 4.695 3.960 -0.019 0.000 0.321 63 G C -0.329 174.605 174.900 0.058 0.000 1.200 63 G CA -0.069 45.068 45.100 0.061 0.000 0.963 63 G HN 0.635 nan 8.290 nan 0.000 0.483 64 G N -0.737 108.102 108.800 0.064 0.000 2.498 64 G HA2 0.388 4.337 3.960 -0.019 0.000 0.181 64 G HA3 0.388 4.337 3.960 -0.019 0.000 0.181 64 G C -1.761 173.180 174.900 0.069 0.000 1.169 64 G CA -0.549 44.586 45.100 0.058 0.000 0.992 64 G HN 0.665 nan 8.290 nan 0.000 0.490 65 I N 1.500 122.105 120.570 0.057 0.000 2.498 65 I HA 0.699 4.858 4.170 -0.019 0.000 0.290 65 I C 0.270 176.422 176.117 0.058 0.000 1.032 65 I CA -0.893 60.457 61.300 0.085 0.000 1.073 65 I CB 1.154 39.203 38.000 0.082 0.000 1.251 65 I HN 0.829 nan 8.210 nan 0.000 0.426 66 A N 4.745 127.614 122.820 0.081 0.000 2.317 66 A HA 0.890 5.199 4.320 -0.019 0.000 0.327 66 A C -0.261 177.260 177.584 -0.106 0.000 1.178 66 A CA -0.528 51.446 52.037 -0.106 0.000 0.817 66 A CB 1.256 20.160 19.000 -0.160 0.000 1.189 66 A HN 0.831 nan 8.150 nan 0.000 0.489 67 A N 1.627 124.271 122.820 -0.293 0.000 2.318 67 A HA 0.750 5.058 4.320 -0.019 0.000 0.324 67 A C -1.244 176.088 177.584 -0.419 0.000 1.170 67 A CA -0.373 51.560 52.037 -0.174 0.000 0.810 67 A CB 0.255 19.304 19.000 0.082 0.000 1.198 67 A HN 0.835 nan 8.150 nan 0.000 0.484 68 W N 0.097 121.255 121.300 -0.237 0.000 2.950 68 W HA 0.622 5.271 4.660 -0.019 0.000 0.340 68 W C -0.228 176.172 176.519 -0.197 0.000 1.139 68 W CA -0.609 56.636 57.345 -0.167 0.000 1.188 68 W CB 1.694 31.060 29.460 -0.157 0.000 1.426 68 W HN 0.611 nan 8.180 nan 0.000 0.531 69 Q N 2.319 122.203 119.800 0.141 0.000 2.347 69 Q HA 0.533 4.862 4.340 -0.019 0.000 0.262 69 Q C -0.960 175.050 176.000 0.016 0.000 0.980 69 Q CA -0.224 55.617 55.803 0.063 0.000 0.867 69 Q CB 0.762 29.568 28.738 0.114 0.000 1.242 69 Q HN 0.519 nan 8.270 nan 0.000 0.453 70 I N 3.169 123.711 120.570 -0.048 0.000 2.588 70 I HA 0.192 4.351 4.170 -0.019 0.000 0.283 70 I C -0.175 175.889 176.117 -0.088 0.000 1.119 70 I CA 0.175 61.410 61.300 -0.109 0.000 1.419 70 I CB 0.741 38.673 38.000 -0.114 0.000 1.394 70 I HN 0.641 nan 8.210 nan 0.000 0.562 71 D N 5.233 125.543 120.400 -0.151 0.000 2.323 71 D HA 0.434 5.063 4.640 -0.019 0.000 0.242 71 D C 0.219 176.461 176.300 -0.096 0.000 1.347 71 D CA 0.613 54.562 54.000 -0.085 0.000 0.988 71 D CB 0.837 41.622 40.800 -0.025 0.000 1.314 71 D HN 0.791 nan 8.370 nan 0.000 0.564 72 G N 3.571 112.333 108.800 -0.063 0.000 2.561 72 G HA2 -0.322 3.626 3.960 -0.019 0.000 0.289 72 G HA3 -0.322 3.626 3.960 -0.019 0.000 0.289 72 G C 0.489 175.339 174.900 -0.084 0.000 1.169 72 G CA 0.242 45.307 45.100 -0.058 0.000 0.980 72 G HN 0.519 nan 8.290 nan 0.000 0.550 73 Q N 0.893 120.643 119.800 -0.083 0.000 2.212 73 Q HA 0.414 4.743 4.340 -0.019 0.000 0.213 73 Q C 0.581 176.501 176.000 -0.132 0.000 0.874 73 Q CA 0.724 56.470 55.803 -0.096 0.000 0.965 73 Q CB 0.544 29.241 28.738 -0.068 0.000 1.074 73 Q HN 0.538 nan 8.270 nan 0.000 0.473 74 T N -0.730 113.721 114.554 -0.172 0.000 2.864 74 T HA 0.719 5.058 4.350 -0.019 0.000 0.299 74 T C -1.901 172.610 174.700 -0.314 0.000 1.166 74 T CA -0.599 61.365 62.100 -0.227 0.000 1.007 74 T CB 1.808 70.555 68.868 -0.201 0.000 1.219 74 T HN 0.072 nan 8.240 nan 0.000 0.506 75 A N 2.548 125.184 122.820 -0.307 0.000 2.343 75 A HA 0.686 4.994 4.320 -0.019 0.000 0.308 75 A C -1.033 176.522 177.584 -0.048 0.000 1.092 75 A CA -0.658 51.240 52.037 -0.232 0.000 0.751 75 A CB 0.699 19.538 19.000 -0.267 0.000 1.203 75 A HN 0.878 nan 8.150 nan 0.000 0.452 76 H N 1.842 121.011 119.070 0.165 0.000 2.604 76 H HA 0.197 4.741 4.556 -0.019 0.000 0.306 76 H C -0.025 175.415 175.328 0.186 0.000 1.075 76 H CA -0.041 56.099 56.048 0.152 0.000 1.357 76 H CB 1.195 30.994 29.762 0.063 0.000 1.426 76 H HN 0.680 nan 8.280 nan 0.000 0.470 77 K N 3.216 123.759 120.400 0.239 0.000 2.412 77 K HA 0.066 4.374 4.320 -0.019 0.000 0.281 77 K C 0.682 177.202 176.600 -0.134 0.000 1.027 77 K CA -0.127 56.059 56.287 -0.170 0.000 0.989 77 K CB 0.532 32.810 32.500 -0.371 0.000 0.935 77 K HN 0.528 nan 8.250 nan 0.000 0.475 78 L N 2.851 123.950 121.223 -0.206 0.000 2.262 78 L HA 0.112 4.440 4.340 -0.019 0.000 0.197 78 L C 0.658 177.445 176.870 -0.139 0.000 1.073 78 L CA 0.079 54.851 54.840 -0.114 0.000 0.800 78 L CB -0.065 41.954 42.059 -0.067 0.000 0.987 78 L HN 0.821 nan 8.230 nan 0.000 0.470 79 N N -0.983 117.599 118.700 -0.197 0.000 3.465 79 N HA 0.116 4.844 4.740 -0.019 0.000 0.244 79 N C -1.168 174.231 175.510 -0.185 0.000 1.454 79 N CA -0.012 52.942 53.050 -0.160 0.000 0.865 79 N CB 1.353 39.789 38.487 -0.086 0.000 1.439 79 N HN -0.071 nan 8.380 nan 0.000 0.480 80 T N -2.815 111.662 114.554 -0.128 0.000 2.903 80 T HA 0.713 5.051 4.350 -0.019 0.000 0.299 80 T C -1.247 173.422 174.700 -0.051 0.000 1.093 80 T CA -0.635 61.405 62.100 -0.100 0.000 1.002 80 T CB 1.409 70.216 68.868 -0.103 0.000 1.127 80 T HN 0.392 nan 8.240 nan 0.000 0.488 81 V N 2.570 122.467 119.914 -0.027 0.000 2.357 81 V HA 0.635 4.743 4.120 -0.019 0.000 0.281 81 V C 0.028 176.121 176.094 -0.001 0.000 1.015 81 V CA -0.548 61.743 62.300 -0.015 0.000 0.827 81 V CB 0.740 32.554 31.823 -0.016 0.000 1.018 81 V HN 1.065 nan 8.190 nan 0.000 0.432 82 V N 2.039 121.953 119.914 -0.000 0.000 3.126 82 V HA 1.118 5.227 4.120 -0.019 0.000 0.314 82 V C -0.245 175.857 176.094 0.013 0.000 1.138 82 V CA -0.697 61.610 62.300 0.013 0.000 1.034 82 V CB 2.100 33.930 31.823 0.013 0.000 1.075 82 V HN 1.076 nan 8.190 nan 0.000 0.442 83 A N 1.558 124.391 122.820 0.023 0.000 2.606 83 A HA 0.955 5.263 4.320 -0.019 0.000 0.293 83 A C -3.266 174.335 177.584 0.028 0.000 1.082 83 A CA -1.800 50.250 52.037 0.022 0.000 0.685 83 A CB 1.601 20.615 19.000 0.024 0.000 1.284 83 A HN 0.733 nan 8.150 nan 0.000 0.408 84 P HA 0.398 nan 4.420 nan 0.000 0.262 84 P C 0.592 177.914 177.300 0.036 0.000 1.182 84 P CA 2.114 65.230 63.100 0.027 0.000 0.761 84 P CB 0.490 32.204 31.700 0.022 0.000 0.795 85 G N 1.539 110.361 108.800 0.037 0.000 2.331 85 G HA2 0.109 4.057 3.960 -0.019 0.000 0.402 85 G HA3 0.109 4.057 3.960 -0.019 0.000 0.402 85 G C -0.528 174.404 174.900 0.054 0.000 1.275 85 G CA -0.307 44.821 45.100 0.047 0.000 1.003 85 G HN 0.639 nan 8.290 nan 0.000 0.500 86 T N -0.241 114.355 114.554 0.070 0.000 2.860 86 T HA 0.619 4.958 4.350 -0.019 0.000 0.299 86 T C -2.305 172.473 174.700 0.130 0.000 1.045 86 T CA -0.692 61.462 62.100 0.090 0.000 1.071 86 T CB 1.420 70.361 68.868 0.121 0.000 0.985 86 T HN 0.428 nan 8.240 nan 0.000 0.537 87 P HA 0.343 nan 4.420 nan 0.000 0.276 87 P C -2.232 175.158 177.300 0.149 0.000 1.252 87 P CA -1.642 61.533 63.100 0.125 0.000 0.802 87 P CB -0.128 31.640 31.700 0.114 0.000 1.035 88 P HA 0.104 nan 4.420 nan 0.000 0.277 88 P C -0.474 176.891 177.300 0.108 0.000 1.276 88 P CA -0.019 63.152 63.100 0.118 0.000 0.788 88 P CB 0.602 32.366 31.700 0.106 0.000 1.114 89 A N -1.508 121.363 122.820 0.086 0.000 2.456 89 A HA 0.281 4.590 4.320 -0.019 0.000 0.237 89 A C -0.105 177.565 177.584 0.142 0.000 1.217 89 A CA 0.307 52.382 52.037 0.062 0.000 0.962 89 A CB -0.083 18.820 19.000 -0.162 0.000 1.079 89 A HN 0.558 nan 8.150 nan 0.000 0.536 90 Y N -1.797 118.472 120.300 -0.050 0.000 2.552 90 Y HA 0.535 5.073 4.550 -0.020 0.000 0.337 90 Y C -1.571 174.302 175.900 -0.044 0.000 1.094 90 Y CA -0.957 57.007 58.100 -0.227 0.000 1.028 90 Y CB 1.815 40.118 38.460 -0.262 0.000 1.321 90 Y HN 0.203 nan 8.280 nan 0.000 0.456 91 V N 4.204 123.862 119.914 -0.428 0.000 2.932 91 V HA 0.987 5.096 4.120 -0.019 0.000 0.307 91 V C -1.737 174.185 176.094 -0.287 0.000 1.147 91 V CA 0.139 62.346 62.300 -0.155 0.000 0.951 91 V CB 1.633 33.480 31.823 0.039 0.000 1.031 91 V HN 1.286 nan 8.190 nan 0.000 0.426 92 A N 4.716 127.490 122.820 -0.076 0.000 2.587 92 A HA 0.912 5.220 4.320 -0.019 0.000 0.293 92 A C -1.582 176.004 177.584 0.004 0.000 1.087 92 A CA -0.545 51.489 52.037 -0.004 0.000 0.692 92 A CB 2.184 21.253 19.000 0.116 0.000 1.291 92 A HN 1.169 nan 8.150 nan 0.000 0.407 93 V N 1.502 121.426 119.914 0.016 0.000 2.513 93 V HA 0.457 4.566 4.120 -0.019 0.000 0.299 93 V C -0.835 175.252 176.094 -0.011 0.000 1.035 93 V CA -0.449 61.813 62.300 -0.063 0.000 0.889 93 V CB 1.840 33.670 31.823 0.013 0.000 0.988 93 V HN 0.880 nan 8.190 nan 0.000 0.440 94 D N 3.228 123.561 120.400 -0.111 0.000 2.460 94 D HA 0.236 4.865 4.640 -0.019 0.000 0.232 94 D C 0.849 177.132 176.300 -0.029 0.000 1.079 94 D CA -0.329 53.666 54.000 -0.008 0.000 0.864 94 D CB 1.480 42.261 40.800 -0.031 0.000 1.048 94 D HN 0.507 nan 8.370 nan 0.000 0.523 95 E N 2.416 122.625 120.200 0.015 0.000 2.051 95 E HA -0.143 4.196 4.350 -0.019 0.000 0.192 95 E C 1.705 178.311 176.600 0.010 0.000 0.991 95 E CA 0.954 57.363 56.400 0.014 0.000 0.799 95 E CB -0.080 29.639 29.700 0.032 0.000 0.748 95 E HN 0.618 nan 8.360 nan 0.000 0.449 96 A N 1.387 124.219 122.820 0.021 0.000 1.933 96 A HA -0.155 4.154 4.320 -0.019 0.000 0.218 96 A C 2.087 179.677 177.584 0.010 0.000 1.175 96 A CA 1.318 53.367 52.037 0.019 0.000 0.628 96 A CB -0.310 18.707 19.000 0.028 0.000 0.814 96 A HN 0.091 nan 8.150 nan 0.000 0.444 97 R N -1.518 118.986 120.500 0.006 0.000 2.312 97 R HA 0.083 4.412 4.340 -0.019 0.000 0.205 97 R C -0.294 175.979 176.300 -0.044 0.000 0.904 97 R CA 0.135 56.231 56.100 -0.007 0.000 1.052 97 R CB 0.253 30.561 30.300 0.014 0.000 1.014 97 R HN 0.402 nan 8.270 nan 0.000 0.503 98 Q N 0.516 120.281 119.800 -0.058 0.000 2.459 98 Q HA -0.169 4.159 4.340 -0.019 0.000 0.322 98 Q C -1.042 174.866 176.000 -0.153 0.000 1.427 98 Q CA 1.036 56.789 55.803 -0.082 0.000 0.861 98 Q CB -1.697 27.013 28.738 -0.047 0.000 1.137 98 Q HN 0.366 nan 8.270 nan 0.000 0.394 99 L N -1.311 119.762 121.223 -0.250 0.000 2.327 99 L HA 0.803 5.132 4.340 -0.019 0.000 0.258 99 L C 0.099 176.619 176.870 -0.582 0.000 1.024 99 L CA -1.241 53.358 54.840 -0.401 0.000 0.825 99 L CB 2.176 43.951 42.059 -0.474 0.000 1.386 99 L HN -0.109 nan 8.230 nan 0.000 0.417 100 V N 0.606 120.145 119.914 -0.624 0.000 2.588 100 V HA 0.474 4.583 4.120 -0.019 0.000 0.304 100 V C -1.309 174.483 176.094 -0.503 0.000 1.042 100 V CA -0.584 61.367 62.300 -0.582 0.000 0.877 100 V CB 1.884 33.361 31.823 -0.577 0.000 0.996 100 V HN 0.398 nan 8.190 nan 0.000 0.425 101 Y N 2.123 122.368 120.300 -0.091 0.000 2.446 101 Y HA 0.760 5.298 4.550 -0.019 0.000 0.338 101 Y C 0.525 176.414 175.900 -0.018 0.000 1.055 101 Y CA -0.782 57.290 58.100 -0.046 0.000 1.101 101 Y CB 2.235 40.681 38.460 -0.023 0.000 1.221 101 Y HN 0.680 nan 8.280 nan 0.000 0.460 102 S N 0.668 116.470 115.700 0.170 0.000 2.564 102 S HA 0.954 5.412 4.470 -0.019 0.000 0.274 102 S C -1.287 173.387 174.600 0.123 0.000 1.124 102 S CA -0.905 57.374 58.200 0.132 0.000 0.869 102 S CB 1.818 65.069 63.200 0.085 0.000 1.105 102 S HN 0.956 nan 8.310 nan 0.000 0.472 103 A N 1.860 124.761 122.820 0.136 0.000 2.342 103 A HA 0.763 5.072 4.320 -0.019 0.000 0.323 103 A C -0.641 176.993 177.584 0.085 0.000 1.125 103 A CA -0.758 51.336 52.037 0.095 0.000 0.785 103 A CB 0.948 20.006 19.000 0.096 0.000 1.221 103 A HN 0.797 nan 8.150 nan 0.000 0.463 104 N N 1.820 120.563 118.700 0.071 0.000 2.443 104 N HA 0.165 4.893 4.740 -0.019 0.000 0.269 104 N C 0.045 175.609 175.510 0.090 0.000 0.985 104 N CA -0.327 52.780 53.050 0.096 0.000 0.921 104 N CB 0.976 39.532 38.487 0.115 0.000 1.195 104 N HN 0.697 nan 8.380 nan 0.000 0.492 105 Y N 4.437 124.674 120.300 -0.104 0.000 2.089 105 Y HA -0.183 4.357 4.550 -0.017 0.000 0.282 105 Y C 2.010 177.884 175.900 -0.045 0.000 1.139 105 Y CA 1.921 59.904 58.100 -0.194 0.000 1.123 105 Y CB -0.072 38.083 38.460 -0.507 0.000 0.980 105 Y HN 0.665 nan 8.280 nan 0.000 0.493 106 H N -0.099 119.214 119.070 0.406 0.000 2.423 106 H HA -0.060 4.484 4.556 -0.020 0.000 0.297 106 H C 1.804 177.269 175.328 0.228 0.000 1.075 106 H CA 1.696 57.947 56.048 0.338 0.000 1.342 106 H CB -0.047 29.856 29.762 0.236 0.000 1.395 106 H HN 0.414 nan 8.280 nan 0.000 0.530 107 K N -0.256 120.303 120.400 0.266 0.000 2.361 107 K HA 0.105 4.414 4.320 -0.019 0.000 0.196 107 K C 1.053 177.725 176.600 0.120 0.000 1.039 107 K CA 0.452 56.840 56.287 0.169 0.000 1.001 107 K CB 0.703 33.285 32.500 0.137 0.000 0.795 107 K HN 0.317 nan 8.250 nan 0.000 0.495 108 G N 2.693 111.554 108.800 0.101 0.000 2.221 108 G HA2 -0.274 3.675 3.960 -0.019 0.000 0.265 108 G HA3 -0.274 3.675 3.960 -0.019 0.000 0.265 108 G C 0.102 175.081 174.900 0.131 0.000 1.041 108 G CA 0.696 45.830 45.100 0.056 0.000 0.807 108 G HN 0.411 nan 8.290 nan 0.000 0.502 109 T N -2.900 111.721 114.554 0.112 0.000 2.942 109 T HA 0.901 5.239 4.350 -0.019 0.000 0.289 109 T C -0.157 174.599 174.700 0.092 0.000 1.044 109 T CA 0.032 62.217 62.100 0.142 0.000 1.023 109 T CB 2.614 71.532 68.868 0.084 0.000 1.123 109 T HN 1.764 nan 8.240 nan 0.000 0.512 110 A N 2.063 124.942 122.820 0.098 0.000 2.343 110 A HA 0.729 5.037 4.320 -0.019 0.000 0.308 110 A C -0.313 177.274 177.584 0.004 0.000 1.092 110 A CA -0.856 51.200 52.037 0.032 0.000 0.751 110 A CB 1.008 20.002 19.000 -0.009 0.000 1.203 110 A HN 0.878 nan 8.150 nan 0.000 0.452 111 E N 1.866 122.086 120.200 0.034 0.000 2.299 111 E HA 0.765 5.104 4.350 -0.019 0.000 0.265 111 E C -0.998 175.643 176.600 0.069 0.000 0.911 111 E CA -0.779 55.639 56.400 0.029 0.000 0.789 111 E CB 1.621 31.337 29.700 0.026 0.000 1.246 111 E HN 0.285 nan 8.360 nan 0.000 0.427 115 I N 3.909 124.406 120.570 -0.121 0.000 2.325 115 I HA 0.374 4.532 4.170 -0.019 0.000 0.291 115 I C 0.727 176.828 176.117 -0.027 0.000 1.019 115 I CA -0.502 60.753 61.300 -0.076 0.000 1.302 115 I CB 1.444 39.399 38.000 -0.075 0.000 1.401 115 I HN 0.754 nan 8.210 nan 0.000 0.485 116 A N 4.921 127.739 122.820 -0.003 0.000 2.267 116 A HA 0.582 4.891 4.320 -0.019 0.000 0.271 116 A C 1.469 179.061 177.584 0.014 0.000 1.131 116 A CA 0.335 52.373 52.037 0.002 0.000 0.818 116 A CB 0.244 19.245 19.000 0.002 0.000 1.118 116 A HN 0.879 nan 8.150 nan 0.000 0.501 117 A N -0.106 122.719 122.820 0.009 0.000 1.940 117 A HA -0.163 4.145 4.320 -0.019 0.000 0.219 117 A C 1.340 178.936 177.584 0.020 0.000 1.176 117 A CA 2.215 54.259 52.037 0.012 0.000 0.631 117 A CB -0.639 18.364 19.000 0.006 0.000 0.814 117 A HN 0.870 nan 8.150 nan 0.000 0.446 118 D N -2.826 117.587 120.400 0.020 0.000 2.340 118 D HA 0.316 4.945 4.640 -0.019 0.000 0.217 118 D C 1.097 177.423 176.300 0.042 0.000 1.081 118 D CA 0.897 54.911 54.000 0.024 0.000 0.842 118 D CB -0.354 40.453 40.800 0.011 0.000 0.934 118 D HN 0.795 nan 8.370 nan 0.000 0.511 119 G N -0.292 108.548 108.800 0.066 0.000 2.194 119 G HA2 -0.164 3.785 3.960 -0.019 0.000 0.236 119 G HA3 -0.164 3.785 3.960 -0.019 0.000 0.236 119 G C 0.583 175.584 174.900 0.168 0.000 0.987 119 G CA 0.097 45.277 45.100 0.132 0.000 0.635 119 G HN 0.797 nan 8.290 nan 0.000 0.520 120 A N 0.145 123.014 122.820 0.081 0.000 2.406 120 A HA 0.701 5.010 4.320 -0.019 0.000 0.243 120 A C 0.509 178.122 177.584 0.049 0.000 1.082 120 A CA 0.373 52.444 52.037 0.058 0.000 0.786 120 A CB 0.311 19.316 19.000 0.009 0.000 1.029 120 A HN 0.927 nan 8.150 nan 0.000 0.495 121 L N 0.485 121.724 121.223 0.027 0.000 2.330 121 L HA 0.619 4.947 4.340 -0.019 0.000 0.271 121 L C -0.192 176.657 176.870 -0.034 0.000 1.013 121 L CA -0.464 54.363 54.840 -0.023 0.000 0.816 121 L CB 2.282 44.318 42.059 -0.038 0.000 1.287 121 L HN 0.688 nan 8.230 nan 0.000 0.435 122 T N 2.394 116.919 114.554 -0.049 0.000 2.928 122 T HA 0.338 4.676 4.350 -0.019 0.000 0.296 122 T C -0.652 174.020 174.700 -0.046 0.000 1.000 122 T CA -0.477 61.599 62.100 -0.040 0.000 0.989 122 T CB 1.795 70.643 68.868 -0.034 0.000 1.005 122 T HN 0.268 nan 8.240 nan 0.000 0.442 123 L N 3.977 125.179 121.223 -0.036 0.000 2.490 123 L HA 0.373 4.701 4.340 -0.019 0.000 0.274 123 L C 1.351 178.204 176.870 -0.029 0.000 1.201 123 L CA 1.144 55.965 54.840 -0.032 0.000 0.869 123 L CB 0.654 42.701 42.059 -0.020 0.000 1.123 123 L HN 0.930 nan 8.230 nan 0.000 0.484 124 T N -0.784 113.753 114.554 -0.030 0.000 2.980 124 T HA 0.331 4.669 4.350 -0.019 0.000 0.252 124 T C -0.002 174.688 174.700 -0.018 0.000 0.962 124 T CA 0.130 62.216 62.100 -0.023 0.000 0.932 124 T CB 0.110 68.963 68.868 -0.026 0.000 1.188 124 T HN 0.550 nan 8.240 nan 0.000 0.500 125 D N 0.083 120.472 120.400 -0.018 0.000 2.803 125 D HA 0.488 5.117 4.640 -0.019 0.000 0.218 125 D C -1.804 174.480 176.300 -0.027 0.000 1.245 125 D CA -0.114 53.872 54.000 -0.023 0.000 0.821 125 D CB 2.272 43.057 40.800 -0.025 0.000 1.626 125 D HN 0.037 nan 8.370 nan 0.000 0.487 126 T N 1.698 116.230 114.554 -0.037 0.000 2.965 126 T HA 0.394 4.732 4.350 -0.019 0.000 0.306 126 T C -0.785 173.874 174.700 -0.070 0.000 0.991 126 T CA -0.470 61.609 62.100 -0.036 0.000 1.001 126 T CB 1.110 69.969 68.868 -0.015 0.000 0.984 126 T HN 0.169 nan 8.240 nan 0.000 0.446 127 V N 3.789 123.636 119.914 -0.112 0.000 2.407 127 V HA 0.438 4.546 4.120 -0.019 0.000 0.278 127 V C 0.171 176.138 176.094 -0.211 0.000 1.037 127 V CA -0.636 61.538 62.300 -0.210 0.000 0.900 127 V CB 1.473 33.072 31.823 -0.373 0.000 0.983 127 V HN 0.719 nan 8.190 nan 0.000 0.459 128 Q N 3.679 123.340 119.800 -0.232 0.000 2.257 128 Q HA 0.440 4.769 4.340 -0.019 0.000 0.255 128 Q C -0.978 174.834 176.000 -0.314 0.000 0.920 128 Q CA -0.007 55.706 55.803 -0.151 0.000 0.927 128 Q CB 0.981 29.678 28.738 -0.068 0.000 1.229 128 Q HN 0.822 nan 8.270 nan 0.000 0.433 129 H N 0.038 119.072 119.070 -0.059 0.000 2.710 129 H HA 0.808 5.353 4.556 -0.019 0.000 0.361 129 H C -0.764 174.558 175.328 -0.010 0.000 1.175 129 H CA -0.452 55.561 56.048 -0.058 0.000 1.206 129 H CB 1.988 31.675 29.762 -0.125 0.000 1.750 129 H HN 0.736 nan 8.280 nan 0.000 0.553 130 S N 0.027 115.820 115.700 0.155 0.000 2.618 130 S HA 0.894 5.353 4.470 -0.019 0.000 0.277 130 S C -0.109 174.564 174.600 0.121 0.000 1.138 130 S CA -0.219 58.043 58.200 0.103 0.000 0.844 130 S CB 2.420 65.668 63.200 0.080 0.000 1.127 130 S HN 1.328 nan 8.310 nan 0.000 0.474 131 G N 0.585 109.451 108.800 0.109 0.000 2.359 131 G HA2 0.428 4.376 3.960 -0.019 0.000 0.303 131 G HA3 0.428 4.376 3.960 -0.019 0.000 0.303 131 G C -1.293 173.703 174.900 0.160 0.000 1.293 131 G CA -0.190 44.987 45.100 0.128 0.000 0.964 131 G HN 2.102 nan 8.290 nan 0.000 0.531 132 H N -1.628 117.436 119.070 -0.010 0.000 2.902 132 H HA 0.817 5.361 4.556 -0.019 0.000 0.297 132 H C -0.071 175.262 175.328 0.008 0.000 1.406 132 H CA -0.279 55.758 56.048 -0.018 0.000 1.134 132 H CB 1.285 31.043 29.762 -0.006 0.000 1.833 132 H HN 2.002 nan 8.280 nan 0.000 0.527 133 G N -0.609 108.217 108.800 0.044 0.000 2.766 133 G HA2 0.477 4.425 3.960 -0.019 0.000 0.288 133 G HA3 0.477 4.425 3.960 -0.019 0.000 0.288 133 G C -2.230 172.727 174.900 0.094 0.000 1.408 133 G CA -1.253 43.844 45.100 -0.005 0.000 0.852 133 G HN 0.397 nan 8.290 nan 0.000 0.487 134 P HA -0.028 nan 4.420 nan 0.000 0.219 134 P C 0.567 177.918 177.300 0.086 0.000 1.150 134 P CA 0.459 63.606 63.100 0.079 0.000 0.814 134 P CB 0.466 32.196 31.700 0.051 0.000 0.787 135 R N 0.207 120.758 120.500 0.086 0.000 2.582 135 R HA 0.161 4.490 4.340 -0.019 0.000 0.271 135 R C -1.387 174.980 176.300 0.112 0.000 1.078 135 R CA -1.549 54.605 56.100 0.091 0.000 1.127 135 R CB -0.327 30.024 30.300 0.086 0.000 1.038 135 R HN -0.029 nan 8.270 nan 0.000 0.500 136 P HA -0.187 nan 4.420 nan 0.000 0.216 136 P C 0.140 177.529 177.300 0.148 0.000 1.150 136 P CA 1.327 64.495 63.100 0.113 0.000 0.843 136 P CB 0.291 32.050 31.700 0.098 0.000 0.787 137 E N -0.909 119.390 120.200 0.164 0.000 2.347 137 E HA -0.100 4.238 4.350 -0.019 0.000 0.196 137 E C 0.830 177.605 176.600 0.290 0.000 1.008 137 E CA 0.671 57.200 56.400 0.215 0.000 0.852 137 E CB -0.532 29.292 29.700 0.207 0.000 0.783 137 E HN 0.447 nan 8.360 nan 0.000 0.505 138 Q N 1.293 121.229 119.800 0.227 0.000 2.823 138 Q HA 0.017 4.346 4.340 -0.019 0.000 0.370 138 Q C -0.033 176.071 176.000 0.173 0.000 1.110 138 Q CA -0.202 55.724 55.803 0.206 0.000 0.990 138 Q CB 0.384 29.206 28.738 0.140 0.000 1.383 138 Q HN 0.327 nan 8.270 nan 0.000 0.430 139 D N -0.787 119.737 120.400 0.207 0.000 2.317 139 D HA -0.013 4.616 4.640 -0.019 0.000 0.211 139 D C 0.760 177.087 176.300 0.045 0.000 0.966 139 D CA 0.553 54.636 54.000 0.139 0.000 0.876 139 D CB 0.516 41.422 40.800 0.176 0.000 0.927 139 D HN 0.324 nan 8.370 nan 0.000 0.519 140 G N -0.485 108.242 108.800 -0.121 0.000 2.488 140 G HA2 0.303 4.251 3.960 -0.019 0.000 0.301 140 G HA3 0.303 4.251 3.960 -0.019 0.000 0.301 140 G C -1.513 173.042 174.900 -0.574 0.000 1.339 140 G CA -0.440 44.523 45.100 -0.229 0.000 0.803 140 G HN 0.080 nan 8.290 nan 0.000 0.482 141 S N -0.158 115.334 115.700 -0.347 0.000 2.537 141 S HA 0.417 4.875 4.470 -0.019 0.000 0.286 141 S C -0.658 173.638 174.600 -0.508 0.000 1.299 141 S CA -0.096 57.923 58.200 -0.302 0.000 1.067 141 S CB -0.095 63.069 63.200 -0.061 0.000 0.864 141 S HN 0.520 nan 8.310 nan 0.000 0.494 142 H N 5.055 123.987 119.070 -0.230 0.000 3.036 142 H HA 0.326 4.872 4.556 -0.018 0.000 0.295 142 H C -0.526 174.600 175.328 -0.337 0.000 1.124 142 H CA -0.723 55.015 56.048 -0.516 0.000 1.507 142 H CB 0.314 29.421 29.762 -1.093 0.000 1.591 142 H HN 0.471 nan 8.280 nan 0.000 0.510 143 I N 2.714 123.215 120.570 -0.115 0.000 2.416 143 I HA 0.012 4.171 4.170 -0.019 0.000 0.288 143 I C 1.255 177.391 176.117 0.033 0.000 1.051 143 I CA 0.275 61.537 61.300 -0.064 0.000 1.375 143 I CB 0.690 38.621 38.000 -0.116 0.000 1.407 143 I HN 0.638 nan 8.210 nan 0.000 0.516 144 H N 6.036 125.147 119.070 0.069 0.000 3.233 144 H HA 0.202 4.746 4.556 -0.020 0.000 0.263 144 H C -1.309 174.077 175.328 0.097 0.000 1.168 144 H CA 0.021 56.165 56.048 0.160 0.000 1.159 144 H CB 0.901 30.790 29.762 0.211 0.000 1.593 144 H HN 0.584 nan 8.280 nan 0.000 0.580 145 Y N 0.739 120.992 120.300 -0.078 0.000 2.436 145 Y HA 0.360 4.898 4.550 -0.020 0.000 0.327 145 Y C -1.312 174.414 175.900 -0.291 0.000 1.138 145 Y CA -0.674 57.110 58.100 -0.527 0.000 1.042 145 Y CB 1.476 39.637 38.460 -0.498 0.000 1.302 145 Y HN 0.043 nan 8.280 nan 0.000 0.439 146 T N 2.634 116.805 114.554 -0.638 0.000 3.176 146 T HA 0.514 4.852 4.350 -0.019 0.000 0.337 146 T C -1.646 172.842 174.700 -0.352 0.000 0.957 146 T CA -0.588 61.348 62.100 -0.273 0.000 1.092 146 T CB 1.074 69.919 68.868 -0.038 0.000 1.018 146 T HN 0.564 nan 8.240 nan 0.000 0.473 147 D N 1.741 121.893 120.400 -0.413 0.000 2.599 147 D HA 0.411 5.040 4.640 -0.019 0.000 0.252 147 D C -0.263 176.028 176.300 -0.015 0.000 1.232 147 D CA -0.697 53.186 54.000 -0.194 0.000 0.819 147 D CB 2.298 42.930 40.800 -0.280 0.000 1.401 147 D HN 0.506 nan 8.370 nan 0.000 0.429 148 L N 1.303 122.542 121.223 0.027 0.000 2.485 148 L HA 0.191 4.520 4.340 -0.019 0.000 0.275 148 L C 1.305 178.153 176.870 -0.036 0.000 1.207 148 L CA 0.066 54.910 54.840 0.006 0.000 0.855 148 L CB 0.496 42.581 42.059 0.043 0.000 1.114 148 L HN 0.433 nan 8.230 nan 0.000 0.485 149 T N -0.853 113.584 114.554 -0.195 0.000 2.862 149 T HA 0.312 4.650 4.350 -0.019 0.000 0.276 149 T C -1.901 172.456 174.700 -0.572 0.000 0.974 149 T CA -1.821 59.872 62.100 -0.678 0.000 0.966 149 T CB 1.336 69.814 68.868 -0.651 0.000 1.072 149 T HN 0.326 nan 8.240 nan 0.000 0.538 150 P HA -0.043 nan 4.420 nan 0.000 0.218 150 P C 0.689 177.893 177.300 -0.160 0.000 1.148 150 P CA 1.014 63.903 63.100 -0.352 0.000 0.822 150 P CB -0.072 31.445 31.700 -0.304 0.000 0.784 151 D N -2.375 117.954 120.400 -0.118 0.000 2.491 151 D HA 0.068 4.697 4.640 -0.019 0.000 0.228 151 D C -0.108 176.174 176.300 -0.029 0.000 1.183 151 D CA -0.706 53.272 54.000 -0.037 0.000 0.827 151 D CB -1.427 39.377 40.800 0.007 0.000 0.989 151 D HN -0.075 nan 8.370 nan 0.000 0.494 152 N N -0.058 118.611 118.700 -0.053 0.000 2.741 152 N HA -0.192 4.536 4.740 -0.019 0.000 0.250 152 N C -0.498 175.012 175.510 0.001 0.000 1.115 152 N CA 0.630 53.670 53.050 -0.017 0.000 0.724 152 N CB -0.717 37.777 38.487 0.012 0.000 1.090 152 N HN 0.414 nan 8.380 nan 0.000 0.558 153 R N -0.469 120.024 120.500 -0.012 0.000 2.602 153 R HA 0.652 4.980 4.340 -0.019 0.000 0.237 153 R C -0.324 175.974 176.300 -0.005 0.000 1.219 153 R CA -0.877 55.237 56.100 0.024 0.000 1.121 153 R CB 0.663 31.001 30.300 0.063 0.000 1.408 153 R HN 0.080 nan 8.270 nan 0.000 0.559 154 L N 0.652 121.893 121.223 0.029 0.000 2.325 154 L HA 0.479 4.808 4.340 -0.019 0.000 0.281 154 L C -1.020 175.940 176.870 0.150 0.000 1.004 154 L CA -0.146 54.678 54.840 -0.026 0.000 0.823 154 L CB 1.592 43.521 42.059 -0.217 0.000 1.236 154 L HN 0.729 nan 8.230 nan 0.000 0.415 155 A N 5.088 128.025 122.820 0.196 0.000 2.320 155 A HA 0.692 5.001 4.320 -0.019 0.000 0.287 155 A C -0.898 176.879 177.584 0.322 0.000 1.181 155 A CA -0.399 51.837 52.037 0.332 0.000 0.831 155 A CB 0.628 19.896 19.000 0.446 0.000 1.102 155 A HN 0.519 nan 8.150 nan 0.000 0.513 156 V N 4.706 124.827 119.914 0.345 0.000 2.483 156 V HA 0.339 4.447 4.120 -0.019 0.000 0.297 156 V C -0.349 175.899 176.094 0.257 0.000 1.027 156 V CA -0.166 62.303 62.300 0.281 0.000 0.855 156 V CB 1.371 33.387 31.823 0.320 0.000 0.995 156 V HN 0.764 nan 8.190 nan 0.000 0.424 157 I N 3.845 124.526 120.570 0.185 0.000 2.336 157 I HA 0.396 4.555 4.170 -0.019 0.000 0.292 157 I C -0.446 175.728 176.117 0.095 0.000 0.991 157 I CA -0.244 61.129 61.300 0.121 0.000 1.227 157 I CB 1.578 39.610 38.000 0.054 0.000 1.366 157 I HN 0.514 nan 8.210 nan 0.000 0.466 158 D N 6.844 127.305 120.400 0.101 0.000 2.454 158 D HA 0.144 4.773 4.640 -0.019 0.000 0.225 158 D C 0.610 176.947 176.300 0.062 0.000 1.081 158 D CA -0.296 53.737 54.000 0.054 0.000 0.864 158 D CB 1.536 42.401 40.800 0.109 0.000 1.040 158 D HN 0.537 nan 8.370 nan 0.000 0.517 159 L N 3.455 124.720 121.223 0.069 0.000 2.141 159 L HA 0.058 4.386 4.340 -0.019 0.000 0.209 159 L C 1.906 178.825 176.870 0.082 0.000 1.094 159 L CA 1.706 56.603 54.840 0.094 0.000 0.763 159 L CB 0.036 42.186 42.059 0.151 0.000 0.908 159 L HN 0.484 nan 8.230 nan 0.000 0.437 160 G N -1.246 107.572 108.800 0.029 0.000 2.448 160 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.218 160 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.218 160 G C 1.455 176.347 174.900 -0.014 0.000 1.135 160 G CA 0.720 45.810 45.100 -0.017 0.000 0.784 160 G HN 0.553 nan 8.290 nan 0.000 0.543 161 S N -0.640 115.058 115.700 -0.004 0.000 2.539 161 S HA 0.168 4.627 4.470 -0.019 0.000 0.221 161 S C 0.364 174.958 174.600 -0.010 0.000 0.987 161 S CA 0.502 58.697 58.200 -0.009 0.000 0.929 161 S CB 0.328 63.549 63.200 0.034 0.000 0.832 161 S HN 0.208 nan 8.310 nan 0.000 0.492 162 D N 1.139 121.552 120.400 0.021 0.000 2.699 162 D HA -0.109 4.520 4.640 -0.019 0.000 0.239 162 D C -0.474 175.803 176.300 -0.039 0.000 1.136 162 D CA 1.047 55.060 54.000 0.022 0.000 0.668 162 D CB -1.128 39.681 40.800 0.015 0.000 1.060 162 D HN 0.588 nan 8.370 nan 0.000 0.429 163 K N -0.589 119.795 120.400 -0.027 0.000 2.385 163 K HA 0.678 4.986 4.320 -0.019 0.000 0.248 163 K C -0.457 176.097 176.600 -0.077 0.000 0.955 163 K CA -0.841 55.378 56.287 -0.114 0.000 0.816 163 K CB 2.876 35.265 32.500 -0.184 0.000 1.250 163 K HN -0.171 nan 8.250 nan 0.000 0.434 164 V N 3.155 122.968 119.914 -0.168 0.000 2.409 164 V HA 0.315 4.423 4.120 -0.019 0.000 0.290 164 V C -1.242 174.829 176.094 -0.038 0.000 1.017 164 V CA -0.891 61.371 62.300 -0.063 0.000 0.841 164 V CB 0.452 32.158 31.823 -0.195 0.000 1.003 164 V HN 0.619 nan 8.190 nan 0.000 0.426 165 Y N 2.946 123.286 120.300 0.066 0.000 2.320 165 Y HA 0.654 5.192 4.550 -0.019 0.000 0.324 165 Y C 0.253 176.191 175.900 0.063 0.000 1.190 165 Y CA -0.696 57.414 58.100 0.016 0.000 1.215 165 Y CB 1.881 40.359 38.460 0.030 0.000 1.221 165 Y HN 0.348 nan 8.280 nan 0.000 0.486 166 V N 3.388 123.354 119.914 0.087 0.000 2.483 166 V HA 0.341 4.450 4.120 -0.019 0.000 0.297 166 V C -1.202 174.854 176.094 -0.063 0.000 1.027 166 V CA -1.176 61.196 62.300 0.120 0.000 0.855 166 V CB 0.981 32.892 31.823 0.147 0.000 0.995 166 V HN 0.573 nan 8.190 nan 0.000 0.424 167 Y N 2.593 122.966 120.300 0.122 0.000 2.468 167 Y HA 0.502 5.041 4.550 -0.019 0.000 0.342 167 Y C 0.612 176.536 175.900 0.040 0.000 1.021 167 Y CA -0.840 57.306 58.100 0.078 0.000 1.079 167 Y CB 1.727 40.219 38.460 0.054 0.000 1.226 167 Y HN 0.517 nan 8.280 nan 0.000 0.460 168 N N 1.103 119.923 118.700 0.200 0.000 2.524 168 N HA 0.438 5.166 4.740 -0.019 0.000 0.283 168 N C -1.241 174.344 175.510 0.125 0.000 1.142 168 N CA -0.264 52.858 53.050 0.120 0.000 0.984 168 N CB 1.883 40.420 38.487 0.083 0.000 1.155 168 N HN 0.257 nan 8.380 nan 0.000 0.467 169 V N 0.871 120.842 119.914 0.094 0.000 2.495 169 V HA 0.367 4.475 4.120 -0.019 0.000 0.298 169 V C 0.417 176.561 176.094 0.082 0.000 1.031 169 V CA -0.833 61.527 62.300 0.101 0.000 0.871 169 V CB 1.476 33.381 31.823 0.136 0.000 0.988 169 V HN 0.789 nan 8.190 nan 0.000 0.432 170 S N 1.722 117.465 115.700 0.071 0.000 2.713 170 S HA 0.346 4.804 4.470 -0.019 0.000 0.283 170 S C 0.528 175.154 174.600 0.044 0.000 1.161 170 S CA -0.623 57.606 58.200 0.050 0.000 0.999 170 S CB 1.403 64.626 63.200 0.038 0.000 1.039 170 S HN 0.639 nan 8.310 nan 0.000 0.548 171 D N 1.174 121.592 120.400 0.029 0.000 2.218 171 D HA -0.007 4.622 4.640 -0.019 0.000 0.204 171 D C 1.771 178.077 176.300 0.009 0.000 0.976 171 D CA 1.564 55.575 54.000 0.019 0.000 0.853 171 D CB -0.575 40.233 40.800 0.012 0.000 0.939 171 D HN 0.728 nan 8.370 nan 0.000 0.481 172 A N -0.146 122.680 122.820 0.010 0.000 2.238 172 A HA 0.389 4.698 4.320 -0.019 0.000 0.208 172 A C 1.565 179.149 177.584 -0.000 0.000 1.177 172 A CA 0.886 52.924 52.037 0.001 0.000 0.804 172 A CB -0.324 18.678 19.000 0.003 0.000 0.823 172 A HN 0.227 nan 8.150 nan 0.000 0.482 173 G N -0.859 107.949 108.800 0.013 0.000 2.204 173 G HA2 -0.168 3.781 3.960 -0.019 0.000 0.244 173 G HA3 -0.168 3.781 3.960 -0.019 0.000 0.244 173 G C -0.350 174.570 174.900 0.033 0.000 1.062 173 G CA 0.032 45.145 45.100 0.022 0.000 0.798 173 G HN 0.434 nan 8.290 nan 0.000 0.496 174 Q N -0.489 119.333 119.800 0.038 0.000 2.282 174 Q HA 0.658 4.987 4.340 -0.019 0.000 0.260 174 Q C 0.516 176.538 176.000 0.037 0.000 0.964 174 Q CA -0.481 55.337 55.803 0.026 0.000 0.880 174 Q CB 1.894 30.644 28.738 0.021 0.000 1.286 174 Q HN 0.465 nan 8.270 nan 0.000 0.445 175 L N 0.824 122.047 121.223 -0.001 0.000 2.325 175 L HA 0.587 4.916 4.340 -0.019 0.000 0.279 175 L C 0.224 177.156 176.870 0.104 0.000 1.054 175 L CA -0.563 54.275 54.840 -0.003 0.000 0.804 175 L CB 1.653 43.546 42.059 -0.278 0.000 1.200 175 L HN 0.451 nan 8.230 nan 0.000 0.436 176 S N 1.735 117.591 115.700 0.261 0.000 2.677 176 S HA 0.162 4.620 4.470 -0.019 0.000 0.283 176 S C -0.650 174.138 174.600 0.312 0.000 1.159 176 S CA -0.708 57.645 58.200 0.256 0.000 1.001 176 S CB 1.338 64.614 63.200 0.128 0.000 1.032 176 S HN 0.666 nan 8.310 nan 0.000 0.487 177 E N 2.264 122.607 120.200 0.239 0.000 2.529 177 E HA -0.029 4.310 4.350 -0.019 0.000 0.259 177 E C 0.449 177.015 176.600 -0.057 0.000 0.966 177 E CA 0.378 56.715 56.400 -0.104 0.000 0.937 177 E CB 0.661 30.309 29.700 -0.087 0.000 0.923 177 E HN 0.636 nan 8.360 nan 0.000 0.468 178 Q N 2.591 122.327 119.800 -0.107 0.000 2.471 178 Q HA 0.101 4.429 4.340 -0.019 0.000 0.241 178 Q C -0.653 175.308 176.000 -0.064 0.000 0.886 178 Q CA 0.755 56.527 55.803 -0.051 0.000 0.953 178 Q CB 0.670 29.395 28.738 -0.022 0.000 1.108 178 Q HN 0.481 nan 8.270 nan 0.000 0.575 179 S N -1.911 113.739 115.700 -0.084 0.000 2.595 179 S HA 0.706 5.164 4.470 -0.019 0.000 0.270 179 S C -1.462 173.076 174.600 -0.103 0.000 1.145 179 S CA -0.590 57.566 58.200 -0.072 0.000 0.825 179 S CB 1.437 64.607 63.200 -0.049 0.000 1.107 179 S HN 0.068 nan 8.310 nan 0.000 0.461 180 V N 1.622 121.453 119.914 -0.138 0.000 2.567 180 V HA 0.616 4.724 4.120 -0.019 0.000 0.298 180 V C -1.078 174.892 176.094 -0.206 0.000 1.047 180 V CA -0.534 61.590 62.300 -0.293 0.000 0.880 180 V CB 1.270 32.842 31.823 -0.418 0.000 1.009 180 V HN 0.971 nan 8.190 nan 0.000 0.429 181 L N 4.619 125.732 121.223 -0.182 0.000 2.309 181 L HA 0.856 5.184 4.340 -0.019 0.000 0.282 181 L C 0.283 177.036 176.870 -0.195 0.000 1.036 181 L CA 0.942 55.704 54.840 -0.131 0.000 0.806 181 L CB 1.941 43.966 42.059 -0.057 0.000 1.220 181 L HN 0.753 nan 8.230 nan 0.000 0.429 185 A N 1.724 124.548 122.820 0.006 0.000 2.548 185 A HA 0.458 4.767 4.320 -0.019 0.000 0.247 185 A C 1.464 179.082 177.584 0.056 0.000 1.067 185 A CA 1.207 53.255 52.037 0.018 0.000 0.757 185 A CB -0.803 18.197 19.000 -0.001 0.000 0.996 185 A HN 1.786 nan 8.150 nan 0.000 0.504 186 G N 1.396 110.237 108.800 0.070 0.000 2.195 186 G HA2 -0.312 3.636 3.960 -0.019 0.000 0.246 186 G HA3 -0.312 3.636 3.960 -0.019 0.000 0.246 186 G C 0.785 175.738 174.900 0.088 0.000 0.984 186 G CA 0.789 45.932 45.100 0.071 0.000 0.633 186 G HN 1.240 nan 8.290 nan 0.000 0.525 187 F N 1.811 121.743 119.950 -0.030 0.000 2.095 187 F HA 0.248 4.764 4.527 -0.017 0.000 0.298 187 F C 2.130 177.910 175.800 -0.034 0.000 1.104 187 F CA 3.076 61.050 58.000 -0.043 0.000 1.232 187 F CB -0.287 38.674 39.000 -0.066 0.000 0.987 187 F HN 1.323 nan 8.300 nan 0.000 0.475 188 G N 1.413 110.274 108.800 0.103 0.000 2.326 188 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.286 188 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.286 188 G C -2.325 172.569 174.900 -0.009 0.000 1.096 188 G CA -0.094 45.019 45.100 0.021 0.000 1.003 188 G HN 0.454 nan 8.290 nan 0.000 0.503 189 P HA 0.088 nan 4.420 nan 0.000 0.265 189 P C 0.709 178.033 177.300 0.040 0.000 1.193 189 P CA 0.192 63.406 63.100 0.190 0.000 0.765 189 P CB 1.459 33.290 31.700 0.218 0.000 0.823 190 R N 2.624 123.099 120.500 -0.041 0.000 2.502 190 R HA 0.188 4.516 4.340 -0.019 0.000 0.174 190 R C 0.470 176.778 176.300 0.013 0.000 1.201 190 R CA 0.099 56.135 56.100 -0.108 0.000 1.151 190 R CB 0.635 30.743 30.300 -0.321 0.000 1.202 190 R HN 0.628 nan 8.270 nan 0.000 0.509 191 H N -0.431 118.490 119.070 -0.248 0.000 2.834 191 H HA 0.433 4.978 4.556 -0.018 0.000 0.369 191 H C -1.229 173.805 175.328 -0.489 0.000 1.174 191 H CA -1.127 54.681 56.048 -0.400 0.000 1.165 191 H CB 2.119 31.797 29.762 -0.139 0.000 1.820 191 H HN 0.089 nan 8.280 nan 0.000 0.558 192 L N -0.617 120.191 121.223 -0.693 0.000 2.403 192 L HA 0.797 5.126 4.340 -0.019 0.000 0.253 192 L C -1.571 175.137 176.870 -0.271 0.000 1.045 192 L CA -1.015 53.543 54.840 -0.470 0.000 0.845 192 L CB 1.573 43.260 42.059 -0.620 0.000 1.447 192 L HN 0.398 nan 8.230 nan 0.000 0.411 193 V N 0.363 120.200 119.914 -0.128 0.000 2.851 193 V HA 0.634 4.743 4.120 -0.019 0.000 0.307 193 V C -1.411 174.704 176.094 0.035 0.000 1.129 193 V CA -0.269 62.081 62.300 0.085 0.000 0.932 193 V CB 1.981 33.925 31.823 0.200 0.000 1.024 193 V HN 0.692 nan 8.190 nan 0.000 0.426 194 F N 3.708 123.742 119.950 0.141 0.000 2.377 194 F HA 0.621 5.137 4.527 -0.019 0.000 0.328 194 F C 1.093 177.011 175.800 0.196 0.000 1.094 194 F CA 0.274 58.343 58.000 0.115 0.000 1.093 194 F CB 1.963 40.990 39.000 0.045 0.000 1.214 194 F HN 0.689 nan 8.300 nan 0.000 0.518 195 S N 2.854 118.808 115.700 0.423 0.000 2.593 195 S HA 0.201 4.659 4.470 -0.019 0.000 0.269 195 S C -1.737 173.012 174.600 0.249 0.000 1.334 195 S CA -1.016 57.411 58.200 0.379 0.000 1.015 195 S CB 0.948 64.417 63.200 0.448 0.000 0.912 195 S HN 0.487 nan 8.310 nan 0.000 0.541 196 P HA -0.134 nan 4.420 nan 0.000 0.218 196 P C 0.625 177.953 177.300 0.047 0.000 1.149 196 P CA 1.427 64.546 63.100 0.032 0.000 0.817 196 P CB -0.243 31.389 31.700 -0.113 0.000 0.785 197 D N -1.206 119.243 120.400 0.082 0.000 2.349 197 D HA 0.051 4.679 4.640 -0.019 0.000 0.224 197 D C 1.511 177.852 176.300 0.068 0.000 1.029 197 D CA 0.647 54.686 54.000 0.064 0.000 0.879 197 D CB -1.111 39.733 40.800 0.074 0.000 0.906 197 D HN 0.259 nan 8.370 nan 0.000 0.528 198 G N 0.482 109.353 108.800 0.118 0.000 2.168 198 G HA2 -0.404 3.544 3.960 -0.019 0.000 0.263 198 G HA3 -0.404 3.544 3.960 -0.019 0.000 0.263 198 G C 0.961 175.968 174.900 0.179 0.000 0.977 198 G CA 0.595 45.775 45.100 0.134 0.000 0.659 198 G HN 0.474 nan 8.290 nan 0.000 0.533 199 Q N -1.596 118.234 119.800 0.051 0.000 2.398 199 Q HA 0.221 4.550 4.340 -0.019 0.000 0.204 199 Q C 0.102 175.881 176.000 -0.368 0.000 0.932 199 Q CA 0.702 56.382 55.803 -0.205 0.000 0.916 199 Q CB 0.395 28.858 28.738 -0.459 0.000 1.024 199 Q HN 0.681 nan 8.270 nan 0.000 0.504 200 Y N -1.006 119.368 120.300 0.122 0.000 2.576 200 Y HA 0.654 5.193 4.550 -0.019 0.000 0.346 200 Y C -0.485 175.218 175.900 -0.329 0.000 1.018 200 Y CA -1.349 56.675 58.100 -0.126 0.000 1.050 200 Y CB 1.752 40.042 38.460 -0.283 0.000 1.280 200 Y HN -0.197 nan 8.280 nan 0.000 0.474 201 A N 1.601 124.100 122.820 -0.535 0.000 2.449 201 A HA 0.852 5.160 4.320 -0.019 0.000 0.302 201 A C -2.034 174.940 177.584 -1.017 0.000 1.048 201 A CA -0.661 50.853 52.037 -0.871 0.000 0.708 201 A CB 0.714 19.078 19.000 -1.060 0.000 1.274 201 A HN 0.552 nan 8.150 nan 0.000 0.410 202 F N 1.662 121.445 119.950 -0.278 0.000 2.449 202 F HA 0.493 5.009 4.527 -0.019 0.000 0.342 202 F C -0.029 175.623 175.800 -0.246 0.000 1.127 202 F CA -0.511 57.356 58.000 -0.221 0.000 0.975 202 F CB 1.797 40.706 39.000 -0.153 0.000 1.146 202 F HN 0.405 nan 8.300 nan 0.000 0.444 203 L N 3.724 124.872 121.223 -0.125 0.000 2.287 203 L HA 0.692 5.021 4.340 -0.019 0.000 0.287 203 L C -0.276 176.630 176.870 0.060 0.000 1.022 203 L CA -0.694 54.077 54.840 -0.114 0.000 0.814 203 L CB 1.179 43.112 42.059 -0.211 0.000 1.217 203 L HN 0.779 nan 8.230 nan 0.000 0.420 204 A N 3.604 126.427 122.820 0.005 0.000 2.320 204 A HA 0.574 4.883 4.320 -0.019 0.000 0.287 204 A C 0.380 177.878 177.584 -0.143 0.000 1.181 204 A CA -0.200 51.812 52.037 -0.041 0.000 0.831 204 A CB 0.633 19.603 19.000 -0.050 0.000 1.102 204 A HN 0.840 nan 8.150 nan 0.000 0.513 205 G N 1.575 110.091 108.800 -0.474 0.000 2.428 205 G HA2 0.393 4.342 3.960 -0.019 0.000 0.320 205 G HA3 0.393 4.342 3.960 -0.019 0.000 0.320 205 G C 0.493 175.050 174.900 -0.572 0.000 1.098 205 G CA 0.024 44.486 45.100 -1.063 0.000 0.984 205 G HN 0.939 nan 8.290 nan 0.000 0.444 206 E N 2.581 122.571 120.200 -0.350 0.000 2.031 206 E HA -0.151 4.187 4.350 -0.019 0.000 0.193 206 E C 1.818 178.295 176.600 -0.205 0.000 0.994 206 E CA 0.770 57.033 56.400 -0.228 0.000 0.800 206 E CB -0.042 29.572 29.700 -0.144 0.000 0.752 206 E HN 0.581 nan 8.360 nan 0.000 0.447 207 L N 0.811 121.929 121.223 -0.175 0.000 2.141 207 L HA -0.100 4.229 4.340 -0.019 0.000 0.209 207 L C 2.590 179.371 176.870 -0.148 0.000 1.094 207 L CA 1.323 56.096 54.840 -0.112 0.000 0.763 207 L CB -0.286 41.750 42.059 -0.038 0.000 0.908 207 L HN 0.223 nan 8.230 nan 0.000 0.437 208 S N -2.725 112.828 115.700 -0.245 0.000 2.540 208 S HA 0.078 4.537 4.470 -0.019 0.000 0.218 208 S C 0.848 175.325 174.600 -0.205 0.000 0.977 208 S CA 0.060 58.139 58.200 -0.202 0.000 0.918 208 S CB 0.316 63.392 63.200 -0.207 0.000 0.806 208 S HN 0.251 nan 8.310 nan 0.000 0.496 209 S N 1.285 116.836 115.700 -0.249 0.000 3.608 209 S HA -0.146 4.313 4.470 -0.019 0.000 0.382 209 S C -0.332 174.166 174.600 -0.171 0.000 0.945 209 S CA 0.614 58.697 58.200 -0.196 0.000 1.256 209 S CB -1.523 61.590 63.200 -0.144 0.000 0.913 209 S HN 0.851 nan 8.310 nan 0.000 0.518 210 Q N -0.690 118.959 119.800 -0.250 0.000 2.544 210 Q HA 0.792 5.120 4.340 -0.019 0.000 0.291 210 Q C -0.622 175.308 176.000 -0.117 0.000 1.068 210 Q CA -0.906 54.813 55.803 -0.140 0.000 0.785 210 Q CB 1.842 30.560 28.738 -0.033 0.000 1.481 210 Q HN 0.443 nan 8.270 nan 0.000 0.430 211 I N 0.945 121.496 120.570 -0.030 0.000 2.499 211 I HA 0.579 4.737 4.170 -0.019 0.000 0.288 211 I C -1.030 175.114 176.117 0.044 0.000 1.048 211 I CA -0.747 60.545 61.300 -0.013 0.000 1.062 211 I CB 1.962 39.828 38.000 -0.224 0.000 1.238 211 I HN 0.594 nan 8.210 nan 0.000 0.426 212 A N 4.422 127.301 122.820 0.099 0.000 2.292 212 A HA 0.717 5.026 4.320 -0.019 0.000 0.319 212 A C -0.299 177.198 177.584 -0.146 0.000 1.206 212 A CA -0.383 51.603 52.037 -0.086 0.000 0.835 212 A CB 0.911 19.720 19.000 -0.318 0.000 1.164 212 A HN 0.608 nan 8.150 nan 0.000 0.505 213 S N 1.712 117.311 115.700 -0.169 0.000 2.475 213 S HA 0.578 5.037 4.470 -0.019 0.000 0.281 213 S C -0.322 174.124 174.600 -0.257 0.000 1.198 213 S CA -0.227 57.843 58.200 -0.216 0.000 1.063 213 S CB 0.145 63.228 63.200 -0.194 0.000 0.972 213 S HN 0.533 nan 8.310 nan 0.000 0.486 214 L N 2.683 123.723 121.223 -0.304 0.000 2.354 214 L HA 0.608 4.937 4.340 -0.019 0.000 0.269 214 L C -0.312 176.585 176.870 0.046 0.000 1.005 214 L CA -1.124 53.627 54.840 -0.149 0.000 0.819 214 L CB 1.601 43.501 42.059 -0.265 0.000 1.311 214 L HN 0.345 nan 8.230 nan 0.000 0.423 215 K N 1.696 122.174 120.400 0.130 0.000 2.234 215 K HA 0.319 4.628 4.320 -0.019 0.000 0.277 215 K C -1.384 175.316 176.600 0.166 0.000 1.038 215 K CA -0.241 56.107 56.287 0.101 0.000 0.888 215 K CB 0.623 33.146 32.500 0.038 0.000 1.091 215 K HN 0.349 nan 8.250 nan 0.000 0.467 216 Y N 2.832 123.111 120.300 -0.035 0.000 2.330 216 Y HA 0.377 4.916 4.550 -0.019 0.000 0.336 216 Y C -0.923 174.860 175.900 -0.194 0.000 1.036 216 Y CA -1.075 56.930 58.100 -0.158 0.000 1.125 216 Y CB 1.292 39.760 38.460 0.013 0.000 1.194 216 Y HN 0.662 nan 8.280 nan 0.000 0.469 217 D N 3.631 123.535 120.400 -0.826 0.000 2.414 217 D HA 0.111 4.740 4.640 -0.019 0.000 0.232 217 D C 0.754 176.509 176.300 -0.909 0.000 1.070 217 D CA -0.074 53.543 54.000 -0.639 0.000 0.839 217 D CB 1.809 42.367 40.800 -0.403 0.000 1.079 217 D HN 0.746 nan 8.370 nan 0.000 0.521 218 T N 2.399 116.573 114.554 -0.633 0.000 2.962 218 T HA -0.170 4.169 4.350 -0.019 0.000 0.270 218 T C 1.423 175.943 174.700 -0.300 0.000 1.088 218 T CA 1.590 63.420 62.100 -0.450 0.000 1.127 218 T CB 0.065 68.823 68.868 -0.183 0.000 0.883 218 T HN 0.504 nan 8.240 nan 0.000 0.493 219 Q N -0.006 119.636 119.800 -0.263 0.000 2.137 219 Q HA -0.055 4.274 4.340 -0.019 0.000 0.198 219 Q C 2.066 177.957 176.000 -0.182 0.000 0.960 219 Q CA 1.661 57.356 55.803 -0.179 0.000 0.847 219 Q CB 0.048 28.700 28.738 -0.143 0.000 0.915 219 Q HN 0.691 nan 8.270 nan 0.000 0.448 220 T N -4.571 109.838 114.554 -0.241 0.000 3.040 220 T HA 0.265 4.603 4.350 -0.019 0.000 0.250 220 T C 1.111 175.670 174.700 -0.234 0.000 1.058 220 T CA 0.347 62.325 62.100 -0.204 0.000 0.988 220 T CB 0.523 69.278 68.868 -0.189 0.000 0.993 220 T HN 0.404 nan 8.240 nan 0.000 0.519 221 G N 1.333 109.917 108.800 -0.361 0.000 2.323 221 G HA2 0.093 4.041 3.960 -0.019 0.000 0.292 221 G HA3 0.093 4.041 3.960 -0.019 0.000 0.292 221 G C 0.159 174.905 174.900 -0.257 0.000 1.040 221 G CA 0.142 45.064 45.100 -0.297 0.000 0.942 221 G HN 1.232 nan 8.290 nan 0.000 0.506 222 A N -1.226 121.322 122.820 -0.453 0.000 2.486 222 A HA 0.994 5.303 4.320 -0.019 0.000 0.289 222 A C -0.703 176.654 177.584 -0.377 0.000 1.176 222 A CA -0.889 50.974 52.037 -0.291 0.000 0.757 222 A CB 1.375 20.282 19.000 -0.156 0.000 1.337 222 A HN 0.655 nan 8.150 nan 0.000 0.423 223 F N -1.034 118.925 119.950 0.014 0.000 2.631 223 F HA 0.846 5.362 4.527 -0.018 0.000 0.328 223 F C 0.506 176.270 175.800 -0.061 0.000 1.067 223 F CA -0.280 57.724 58.000 0.006 0.000 0.969 223 F CB 2.571 41.569 39.000 -0.003 0.000 1.332 223 F HN 0.556 nan 8.300 nan 0.000 0.490 224 T N 0.656 115.316 114.554 0.176 0.000 3.291 224 T HA 0.174 4.512 4.350 -0.019 0.000 0.344 224 T C -1.604 173.091 174.700 -0.009 0.000 1.293 224 T CA -0.629 61.492 62.100 0.035 0.000 1.108 224 T CB 1.246 70.118 68.868 0.005 0.000 1.231 224 T HN 0.703 nan 8.240 nan 0.000 0.474 225 Q N 4.199 123.952 119.800 -0.079 0.000 2.313 225 Q HA 0.370 4.699 4.340 -0.019 0.000 0.266 225 Q C 0.243 176.189 176.000 -0.091 0.000 0.989 225 Q CA -0.157 55.569 55.803 -0.129 0.000 0.890 225 Q CB 0.705 29.334 28.738 -0.183 0.000 1.200 225 Q HN 0.760 nan 8.270 nan 0.000 0.396 226 L N 2.582 123.734 121.223 -0.118 0.000 2.388 226 L HA 0.432 4.760 4.340 -0.019 0.000 0.209 226 L C 0.922 177.674 176.870 -0.198 0.000 1.061 226 L CA 0.478 55.250 54.840 -0.113 0.000 0.834 226 L CB 0.519 42.501 42.059 -0.128 0.000 1.029 226 L HN 0.788 nan 8.230 nan 0.000 0.473 227 G N -0.424 108.218 108.800 -0.262 0.000 2.559 227 G HA2 0.539 4.487 3.960 -0.019 0.000 0.291 227 G HA3 0.539 4.487 3.960 -0.019 0.000 0.291 227 G C -2.140 172.665 174.900 -0.158 0.000 1.424 227 G CA -0.324 44.645 45.100 -0.218 0.000 0.786 227 G HN -0.120 nan 8.290 nan 0.000 0.485 228 I N 0.087 120.609 120.570 -0.080 0.000 2.722 228 I HA 0.661 4.820 4.170 -0.019 0.000 0.292 228 I C -0.912 175.198 176.117 -0.013 0.000 1.267 228 I CA -1.029 60.248 61.300 -0.039 0.000 1.036 228 I CB 2.101 40.100 38.000 -0.002 0.000 1.281 228 I HN 0.768 nan 8.210 nan 0.000 0.423 229 V N 3.606 123.500 119.914 -0.032 0.000 3.040 229 V HA 0.682 4.791 4.120 -0.019 0.000 0.312 229 V C -0.859 175.233 176.094 -0.004 0.000 1.115 229 V CA -0.885 61.408 62.300 -0.011 0.000 0.998 229 V CB 1.856 33.659 31.823 -0.033 0.000 1.042 229 V HN 0.573 nan 8.190 nan 0.000 0.433 230 K N 1.518 121.942 120.400 0.040 0.000 2.118 230 K HA 0.435 4.743 4.320 -0.019 0.000 0.264 230 K C 1.050 177.708 176.600 0.096 0.000 1.000 230 K CA 0.379 56.680 56.287 0.024 0.000 0.929 230 K CB 1.595 34.096 32.500 0.002 0.000 1.021 230 K HN 1.072 nan 8.250 nan 0.000 0.463 231 T N -2.153 112.428 114.554 0.044 0.000 3.086 231 T HA 0.242 4.581 4.350 -0.019 0.000 0.250 231 T C 1.017 175.697 174.700 -0.032 0.000 1.074 231 T CA -0.169 62.004 62.100 0.122 0.000 0.988 231 T CB -0.536 68.366 68.868 0.056 0.000 0.988 231 T HN 0.592 nan 8.240 nan 0.000 0.530 232 I N -2.935 117.547 120.570 -0.147 0.000 3.191 232 I HA 0.701 4.860 4.170 -0.019 0.000 0.313 232 I C -3.193 172.741 176.117 -0.306 0.000 1.193 232 I CA -3.437 57.623 61.300 -0.400 0.000 0.968 232 I CB 1.181 38.842 38.000 -0.565 0.000 1.262 232 I HN -0.369 nan 8.210 nan 0.000 0.456 233 P HA 0.115 nan 4.420 nan 0.000 0.265 233 P C 0.415 177.660 177.300 -0.091 0.000 1.193 233 P CA 0.011 63.000 63.100 -0.185 0.000 0.765 233 P CB 1.043 32.648 31.700 -0.160 0.000 0.823 234 A N 2.695 125.489 122.820 -0.043 0.000 2.178 234 A HA -0.181 4.127 4.320 -0.019 0.000 0.218 234 A C 1.832 179.418 177.584 0.003 0.000 1.157 234 A CA 1.446 53.473 52.037 -0.017 0.000 0.689 234 A CB -0.768 18.227 19.000 -0.008 0.000 0.787 234 A HN 0.475 nan 8.150 nan 0.000 0.465 235 D N -2.051 118.357 120.400 0.015 0.000 2.249 235 D HA -0.026 4.603 4.640 -0.019 0.000 0.205 235 D C -0.017 176.324 176.300 0.068 0.000 0.962 235 D CA 0.193 54.215 54.000 0.037 0.000 0.860 235 D CB -0.125 40.703 40.800 0.046 0.000 0.955 235 D HN 0.405 nan 8.370 nan 0.000 0.505 236 Y N 1.034 121.289 120.300 -0.074 0.000 2.569 236 Y HA 0.062 4.598 4.550 -0.022 0.000 0.332 236 Y C 1.533 177.412 175.900 -0.036 0.000 1.120 236 Y CA 0.517 58.583 58.100 -0.057 0.000 1.416 236 Y CB 0.808 39.175 38.460 -0.155 0.000 1.210 236 Y HN -0.159 nan 8.280 nan 0.000 0.528 237 T N 1.497 115.839 114.554 -0.353 0.000 3.023 237 T HA 0.508 4.847 4.350 -0.019 0.000 0.253 237 T C 0.779 175.304 174.700 -0.291 0.000 1.038 237 T CA 0.188 62.147 62.100 -0.235 0.000 0.962 237 T CB -0.099 68.684 68.868 -0.142 0.000 1.018 237 T HN 0.584 nan 8.240 nan 0.000 0.521 238 A N 1.615 124.064 122.820 -0.618 0.000 2.280 238 A HA 0.509 4.817 4.320 -0.019 0.000 0.268 238 A C 0.150 177.716 177.584 -0.030 0.000 1.111 238 A CA -0.506 51.338 52.037 -0.322 0.000 0.814 238 A CB -0.303 18.473 19.000 -0.375 0.000 1.093 238 A HN 0.668 nan 8.150 nan 0.000 0.498 239 H N 0.052 119.162 119.070 0.067 0.000 2.972 239 H HA 0.341 4.886 4.556 -0.018 0.000 0.343 239 H C -0.246 175.218 175.328 0.227 0.000 1.054 239 H CA 1.714 57.847 56.048 0.142 0.000 1.412 239 H CB 0.205 30.064 29.762 0.161 0.000 1.385 239 H HN 0.709 nan 8.280 nan 0.000 0.600 240 N N 2.210 120.507 118.700 -0.672 0.000 2.516 240 N HA 0.380 5.109 4.740 -0.019 0.000 0.268 240 N C -1.673 173.507 175.510 -0.550 0.000 1.096 240 N CA -0.121 52.666 53.050 -0.438 0.000 0.954 240 N CB 1.756 40.189 38.487 -0.089 0.000 1.676 240 N HN 0.809 nan 8.380 nan 0.000 0.490 241 G N 1.240 109.799 108.800 -0.401 0.000 2.760 241 G HA2 0.659 4.608 3.960 -0.019 0.000 0.285 241 G HA3 0.659 4.608 3.960 -0.019 0.000 0.285 241 G C -0.565 174.217 174.900 -0.197 0.000 1.496 241 G CA -0.372 44.577 45.100 -0.252 0.000 1.026 241 G HN 0.701 nan 8.290 nan 0.000 0.536 242 A N 1.498 124.216 122.820 -0.171 0.000 2.466 242 A HA 0.721 5.029 4.320 -0.019 0.000 0.238 242 A C 1.110 178.621 177.584 -0.122 0.000 1.074 242 A CA 0.886 52.848 52.037 -0.125 0.000 0.774 242 A CB 0.882 19.804 19.000 -0.131 0.000 1.015 242 A HN 1.759 nan 8.150 nan 0.000 0.498 243 A N 1.311 124.094 122.820 -0.060 0.000 1.857 243 A HA 0.755 5.063 4.320 -0.019 0.000 0.192 243 A C 1.114 178.665 177.584 -0.054 0.000 2.203 243 A CA 0.670 52.657 52.037 -0.082 0.000 1.377 243 A CB -0.671 18.330 19.000 0.003 0.000 0.976 243 A HN 2.051 nan 8.150 nan 0.000 0.594 244 A N -0.250 122.669 122.820 0.165 0.000 2.302 244 A HA 0.690 4.998 4.320 -0.019 0.000 0.285 244 A C -0.506 177.286 177.584 0.347 0.000 1.105 244 A CA -0.175 52.018 52.037 0.261 0.000 0.816 244 A CB 0.315 19.472 19.000 0.261 0.000 1.067 244 A HN 0.941 nan 8.150 nan 0.000 0.489 245 I N 1.020 121.740 120.570 0.250 0.000 2.571 245 I HA 0.533 4.692 4.170 -0.019 0.000 0.289 245 I C -1.082 175.149 176.117 0.190 0.000 1.115 245 I CA -0.674 60.785 61.300 0.265 0.000 1.045 245 I CB 1.248 39.355 38.000 0.178 0.000 1.238 245 I HN 0.684 nan 8.210 nan 0.000 0.424 246 R N 7.260 127.923 120.500 0.272 0.000 2.795 246 R HA 0.636 4.965 4.340 -0.019 0.000 0.275 246 R C -1.647 174.855 176.300 0.337 0.000 0.981 246 R CA -0.878 55.355 56.100 0.222 0.000 0.917 246 R CB 2.472 32.821 30.300 0.082 0.000 1.202 246 R HN 0.586 nan 8.270 nan 0.000 0.469 247 L N 1.536 122.923 121.223 0.272 0.000 2.385 247 L HA 0.353 4.682 4.340 -0.019 0.000 0.273 247 L C 0.205 177.236 176.870 0.267 0.000 0.990 247 L CA -0.564 54.430 54.840 0.255 0.000 0.821 247 L CB 2.294 44.470 42.059 0.195 0.000 1.279 247 L HN 0.841 nan 8.230 nan 0.000 0.412 248 S N 0.793 116.688 115.700 0.324 0.000 2.573 248 S HA -0.040 4.418 4.470 -0.019 0.000 0.277 248 S C 1.018 175.738 174.600 0.199 0.000 1.346 248 S CA -0.087 58.286 58.200 0.288 0.000 1.034 248 S CB 0.854 64.290 63.200 0.393 0.000 0.879 248 S HN 0.784 nan 8.310 nan 0.000 0.528 249 H N 1.633 120.758 119.070 0.092 0.000 2.387 249 H HA -0.131 4.413 4.556 -0.019 0.000 0.299 249 H C 1.465 176.798 175.328 0.008 0.000 1.099 249 H CA 2.438 58.520 56.048 0.056 0.000 1.315 249 H CB -0.304 29.483 29.762 0.042 0.000 1.380 249 H HN 0.876 nan 8.280 nan 0.000 0.513 250 D N -1.302 119.079 120.400 -0.032 0.000 2.363 250 D HA 0.040 4.669 4.640 -0.019 0.000 0.220 250 D C 1.736 177.768 176.300 -0.447 0.000 0.994 250 D CA 0.849 54.693 54.000 -0.260 0.000 0.890 250 D CB -0.669 39.981 40.800 -0.250 0.000 0.906 250 D HN 0.526 nan 8.370 nan 0.000 0.530 251 G N 0.009 108.684 108.800 -0.209 0.000 2.162 251 G HA2 -0.387 3.562 3.960 -0.019 0.000 0.260 251 G HA3 -0.387 3.562 3.960 -0.019 0.000 0.260 251 G C 0.774 175.590 174.900 -0.141 0.000 0.976 251 G CA 0.655 45.683 45.100 -0.120 0.000 0.655 251 G HN 0.593 nan 8.290 nan 0.000 0.533 252 H N -1.743 117.218 119.070 -0.181 0.000 2.497 252 H HA 0.378 4.923 4.556 -0.019 0.000 0.282 252 H C 0.290 175.088 175.328 -0.883 0.000 1.003 252 H CA 0.502 56.221 56.048 -0.548 0.000 1.307 252 H CB 0.285 29.619 29.762 -0.713 0.000 1.437 252 H HN 0.390 nan 8.280 nan 0.000 0.544 253 F N 0.808 120.809 119.950 0.086 0.000 2.540 253 F HA 0.330 4.845 4.527 -0.019 0.000 0.317 253 F C -0.681 175.043 175.800 -0.127 0.000 1.104 253 F CA -1.104 56.862 58.000 -0.057 0.000 0.913 253 F CB 1.845 40.842 39.000 -0.006 0.000 1.170 253 F HN -0.156 nan 8.300 nan 0.000 0.450 254 L N 3.827 124.958 121.223 -0.154 0.000 2.329 254 L HA 0.647 4.976 4.340 -0.019 0.000 0.279 254 L C -1.696 175.045 176.870 -0.214 0.000 1.014 254 L CA -0.677 54.083 54.840 -0.134 0.000 0.814 254 L CB 0.999 42.872 42.059 -0.310 0.000 1.257 254 L HN 0.462 nan 8.230 nan 0.000 0.424 255 Y N 3.662 124.117 120.300 0.258 0.000 2.462 255 Y HA 0.753 5.291 4.550 -0.020 0.000 0.346 255 Y C -0.450 175.708 175.900 0.430 0.000 0.976 255 Y CA -0.875 57.414 58.100 0.315 0.000 1.044 255 Y CB 2.168 40.862 38.460 0.391 0.000 1.230 255 Y HN 0.398 nan 8.280 nan 0.000 0.455 256 V N 2.474 122.623 119.914 0.391 0.000 2.971 256 V HA 0.734 4.842 4.120 -0.019 0.000 0.309 256 V C -1.011 175.160 176.094 0.128 0.000 1.130 256 V CA -0.617 61.892 62.300 0.348 0.000 0.964 256 V CB 2.339 34.301 31.823 0.232 0.000 1.029 256 V HN 0.865 nan 8.190 nan 0.000 0.427 257 S N 5.085 120.899 115.700 0.191 0.000 2.565 257 S HA 0.640 5.099 4.470 -0.019 0.000 0.290 257 S C -0.742 173.872 174.600 0.024 0.000 1.150 257 S CA -0.805 57.415 58.200 0.032 0.000 1.058 257 S CB 1.434 64.719 63.200 0.142 0.000 1.032 257 S HN 0.747 nan 8.310 nan 0.000 0.510 258 N N 1.830 120.517 118.700 -0.021 0.000 2.399 258 N HA 0.310 5.039 4.740 -0.019 0.000 0.280 258 N C -1.130 174.309 175.510 -0.117 0.000 1.008 258 N CA -0.451 52.565 53.050 -0.057 0.000 0.894 258 N CB 1.775 40.259 38.487 -0.005 0.000 1.273 258 N HN 0.574 nan 8.380 nan 0.000 0.486 259 R N 1.025 121.368 120.500 -0.263 0.000 2.196 259 R HA 0.479 4.807 4.340 -0.019 0.000 0.340 259 R C 0.944 176.963 176.300 -0.470 0.000 1.043 259 R CA -0.094 55.644 56.100 -0.604 0.000 0.883 259 R CB 0.827 30.454 30.300 -1.123 0.000 1.078 259 R HN 0.888 nan 8.270 nan 0.000 0.462 260 G N 1.754 110.486 108.800 -0.114 0.000 3.038 260 G HA2 -0.334 3.614 3.960 -0.019 0.000 0.197 260 G HA3 -0.334 3.614 3.960 -0.019 0.000 0.197 260 G C 0.359 175.385 174.900 0.211 0.000 1.925 260 G CA -0.207 45.037 45.100 0.240 0.000 1.405 260 G HN 0.548 nan 8.290 nan 0.000 0.524 261 Y N 2.764 122.998 120.300 -0.109 0.000 2.373 261 Y HA 0.170 4.709 4.550 -0.018 0.000 0.293 261 Y C 1.221 177.028 175.900 -0.155 0.000 1.129 261 Y CA 1.403 59.301 58.100 -0.336 0.000 1.226 261 Y CB -0.007 38.128 38.460 -0.542 0.000 1.000 261 Y HN 0.428 nan 8.280 nan 0.000 0.549 262 N N 1.357 120.024 118.700 -0.055 0.000 2.681 262 N HA -0.172 4.557 4.740 -0.019 0.000 0.259 262 N C -0.522 174.923 175.510 -0.108 0.000 1.066 262 N CA 1.330 54.344 53.050 -0.059 0.000 0.717 262 N CB -1.587 36.890 38.487 -0.017 0.000 0.885 262 N HN 0.579 nan 8.380 nan 0.000 0.547 263 T N -3.054 111.460 114.554 -0.067 0.000 2.787 263 T HA 0.729 5.067 4.350 -0.019 0.000 0.297 263 T C -0.425 174.226 174.700 -0.082 0.000 1.221 263 T CA -1.028 61.029 62.100 -0.071 0.000 1.006 263 T CB 2.092 70.927 68.868 -0.054 0.000 1.328 263 T HN 0.089 nan 8.240 nan 0.000 0.509 264 L N 1.189 122.325 121.223 -0.145 0.000 2.313 264 L HA 0.739 5.067 4.340 -0.019 0.000 0.283 264 L C 0.090 176.863 176.870 -0.161 0.000 1.013 264 L CA -1.206 53.488 54.840 -0.243 0.000 0.816 264 L CB 1.613 43.423 42.059 -0.414 0.000 1.236 264 L HN 1.048 nan 8.230 nan 0.000 0.419 265 A N 3.998 126.757 122.820 -0.102 0.000 2.292 265 A HA 0.736 5.044 4.320 -0.019 0.000 0.319 265 A C -0.580 176.872 177.584 -0.219 0.000 1.206 265 A CA -0.461 51.474 52.037 -0.170 0.000 0.835 265 A CB 1.305 20.253 19.000 -0.087 0.000 1.164 265 A HN 0.414 nan 8.150 nan 0.000 0.505 266 V N 2.528 122.188 119.914 -0.423 0.000 2.417 266 V HA 0.565 4.673 4.120 -0.019 0.000 0.291 266 V C -0.958 174.793 176.094 -0.572 0.000 1.024 266 V CA -0.224 61.800 62.300 -0.459 0.000 0.861 266 V CB 0.721 32.313 31.823 -0.384 0.000 0.985 266 V HN 0.701 nan 8.190 nan 0.000 0.436 267 F N 2.121 121.913 119.950 -0.264 0.000 2.532 267 F HA 0.781 5.297 4.527 -0.020 0.000 0.321 267 F C 0.477 176.217 175.800 -0.099 0.000 1.089 267 F CA -0.766 57.140 58.000 -0.157 0.000 0.926 267 F CB 1.865 40.761 39.000 -0.173 0.000 1.168 267 F HN 0.547 nan 8.300 nan 0.000 0.459 268 A N 2.286 125.184 122.820 0.131 0.000 2.301 268 A HA 0.669 4.978 4.320 -0.019 0.000 0.298 268 A C -0.758 176.779 177.584 -0.078 0.000 1.185 268 A CA -0.576 51.472 52.037 0.019 0.000 0.830 268 A CB 0.422 19.452 19.000 0.049 0.000 1.112 268 A HN 0.562 nan 8.150 nan 0.000 0.508 269 V N 3.415 123.203 119.914 -0.210 0.000 2.432 269 V HA 0.364 4.473 4.120 -0.019 0.000 0.275 269 V C 1.143 177.164 176.094 -0.122 0.000 1.043 269 V CA 0.102 62.293 62.300 -0.183 0.000 0.925 269 V CB 0.979 32.657 31.823 -0.242 0.000 0.985 269 V HN 1.105 nan 8.190 nan 0.000 0.466 270 T N 2.563 117.078 114.554 -0.064 0.000 2.788 270 T HA 0.465 4.804 4.350 -0.019 0.000 0.280 270 T C 1.419 176.092 174.700 -0.045 0.000 0.984 270 T CA 0.076 62.149 62.100 -0.045 0.000 0.972 270 T CB 1.335 70.201 68.868 -0.003 0.000 1.039 270 T HN 0.736 nan 8.240 nan 0.000 0.530 271 A N 0.728 123.535 122.820 -0.022 0.000 2.019 271 A HA -0.008 4.301 4.320 -0.019 0.000 0.219 271 A C 1.462 179.066 177.584 0.034 0.000 1.164 271 A CA 1.634 53.679 52.037 0.014 0.000 0.644 271 A CB -0.996 18.016 19.000 0.020 0.000 0.805 271 A HN 0.969 nan 8.150 nan 0.000 0.449 272 D N -3.239 117.175 120.400 0.023 0.000 2.463 272 D HA 0.395 5.023 4.640 -0.019 0.000 0.224 272 D C 0.922 177.175 176.300 -0.079 0.000 1.174 272 D CA 0.493 54.542 54.000 0.082 0.000 0.829 272 D CB -0.259 40.624 40.800 0.139 0.000 0.993 272 D HN 0.547 nan 8.370 nan 0.000 0.497 273 G N -0.096 108.470 108.800 -0.389 0.000 2.176 273 G HA2 -0.280 3.668 3.960 -0.019 0.000 0.253 273 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.253 273 G C 0.117 174.945 174.900 -0.121 0.000 0.979 273 G CA -0.084 44.688 45.100 -0.547 0.000 0.641 273 G HN 0.548 nan 8.290 nan 0.000 0.530 274 H N -0.589 118.426 119.070 -0.091 0.000 2.544 274 H HA 0.610 5.155 4.556 -0.019 0.000 0.365 274 H C 0.436 175.741 175.328 -0.039 0.000 1.268 274 H CA 0.209 56.235 56.048 -0.037 0.000 1.400 274 H CB 1.086 30.830 29.762 -0.030 0.000 1.538 274 H HN 0.162 nan 8.280 nan 0.000 0.597 275 L N 0.960 122.222 121.223 0.065 0.000 2.362 275 L HA 0.330 4.658 4.340 -0.019 0.000 0.271 275 L C -0.184 176.785 176.870 0.165 0.000 1.002 275 L CA -0.561 54.300 54.840 0.035 0.000 0.818 275 L CB 2.115 44.065 42.059 -0.182 0.000 1.298 275 L HN 0.497 nan 8.230 nan 0.000 0.420 276 T N 3.132 117.812 114.554 0.209 0.000 2.840 276 T HA 0.364 4.703 4.350 -0.019 0.000 0.287 276 T C -0.505 174.283 174.700 0.146 0.000 0.991 276 T CA -0.432 61.770 62.100 0.170 0.000 0.964 276 T CB 1.558 70.467 68.868 0.068 0.000 0.954 276 T HN 0.279 nan 8.240 nan 0.000 0.438 277 L N 5.591 126.836 121.223 0.038 0.000 2.462 277 L HA 0.379 4.708 4.340 -0.019 0.000 0.272 277 L C 0.829 177.547 176.870 -0.254 0.000 1.166 277 L CA 0.470 55.071 54.840 -0.399 0.000 0.880 277 L CB 0.008 41.835 42.059 -0.387 0.000 1.142 277 L HN 0.797 nan 8.230 nan 0.000 0.473 278 I N 0.840 121.228 120.570 -0.303 0.000 4.403 278 I HA 0.404 4.563 4.170 -0.019 0.000 0.331 278 I C 0.099 176.099 176.117 -0.194 0.000 1.327 278 I CA -0.267 60.926 61.300 -0.178 0.000 1.175 278 I CB 0.219 38.159 38.000 -0.100 0.000 1.165 278 I HN 0.678 nan 8.210 nan 0.000 0.413 279 Q N 1.422 121.061 119.800 -0.269 0.000 2.545 279 Q HA 0.369 4.698 4.340 -0.019 0.000 0.273 279 Q C -1.925 173.938 176.000 -0.229 0.000 0.975 279 Q CA -0.628 55.047 55.803 -0.213 0.000 0.876 279 Q CB 2.054 30.683 28.738 -0.183 0.000 1.472 279 Q HN 0.199 nan 8.270 nan 0.000 0.389 280 Q N 2.846 122.556 119.800 -0.150 0.000 2.292 280 Q HA 0.562 4.891 4.340 -0.019 0.000 0.270 280 Q C -1.392 174.552 176.000 -0.093 0.000 1.024 280 Q CA -0.348 55.394 55.803 -0.102 0.000 0.768 280 Q CB 2.339 31.072 28.738 -0.009 0.000 1.250 280 Q HN 0.768 nan 8.270 nan 0.000 0.447 281 I N 0.865 121.367 120.570 -0.112 0.000 2.569 281 I HA 0.280 4.438 4.170 -0.019 0.000 0.290 281 I C -0.176 175.909 176.117 -0.053 0.000 1.088 281 I CA -0.363 60.883 61.300 -0.090 0.000 1.047 281 I CB 1.968 39.886 38.000 -0.137 0.000 1.237 281 I HN 0.508 nan 8.210 nan 0.000 0.421 282 S N 3.393 119.077 115.700 -0.028 0.000 2.558 282 S HA 0.019 4.477 4.470 -0.019 0.000 0.288 282 S C 1.225 175.884 174.600 0.099 0.000 1.318 282 S CA 0.484 58.670 58.200 -0.022 0.000 1.056 282 S CB 0.604 63.781 63.200 -0.040 0.000 0.853 282 S HN 0.762 nan 8.310 nan 0.000 0.505 283 T N 0.723 115.318 114.554 0.068 0.000 3.107 283 T HA 0.236 4.575 4.350 -0.019 0.000 0.249 283 T C -0.012 174.710 174.700 0.036 0.000 1.096 283 T CA 0.087 62.262 62.100 0.126 0.000 1.012 283 T CB -0.307 68.618 68.868 0.094 0.000 0.977 283 T HN 0.773 nan 8.240 nan 0.000 0.527 284 E N 0.379 120.584 120.200 0.009 0.000 2.389 284 E HA -0.123 4.216 4.350 -0.019 0.000 0.243 284 E C 0.421 177.011 176.600 -0.017 0.000 1.154 284 E CA 1.067 57.455 56.400 -0.021 0.000 0.723 284 E CB -1.891 27.776 29.700 -0.054 0.000 1.261 284 E HN 0.943 nan 8.360 nan 0.000 0.390 285 G N -0.411 108.392 108.800 0.006 0.000 2.430 285 G HA2 0.388 4.336 3.960 -0.019 0.000 0.300 285 G HA3 0.388 4.336 3.960 -0.019 0.000 0.300 285 G C -1.973 172.965 174.900 0.063 0.000 1.330 285 G CA -0.367 44.746 45.100 0.021 0.000 0.813 285 G HN 0.019 nan 8.290 nan 0.000 0.487 286 D N -1.071 119.385 120.400 0.094 0.000 2.278 286 D HA 0.646 5.274 4.640 -0.019 0.000 0.245 286 D C -0.330 176.169 176.300 0.333 0.000 1.052 286 D CA -0.190 53.924 54.000 0.190 0.000 0.834 286 D CB 0.459 41.329 40.800 0.116 0.000 1.194 286 D HN 0.484 nan 8.370 nan 0.000 0.481 287 F N 2.440 122.427 119.950 0.061 0.000 2.535 287 F HA -0.120 4.402 4.527 -0.009 0.000 0.386 287 F C -2.047 173.813 175.800 0.101 0.000 1.115 287 F CA -0.335 57.717 58.000 0.087 0.000 1.261 287 F CB -1.180 37.872 39.000 0.086 0.000 1.785 287 F HN 0.353 nan 8.300 nan 0.000 0.793 288 P HA 0.141 nan 4.420 nan 0.000 0.260 288 P C 0.721 178.122 177.300 0.170 0.000 1.651 288 P CA -0.049 63.143 63.100 0.154 0.000 1.139 288 P CB 0.729 32.494 31.700 0.109 0.000 1.756 289 R N 2.117 122.744 120.500 0.212 0.000 2.193 289 R HA 0.014 4.342 4.340 -0.019 0.000 0.213 289 R C 0.003 176.467 176.300 0.274 0.000 1.055 289 R CA 0.936 57.168 56.100 0.219 0.000 0.995 289 R CB 0.271 30.727 30.300 0.260 0.000 0.893 289 R HN 0.323 nan 8.270 nan 0.000 0.459 290 D N -1.517 119.073 120.400 0.316 0.000 2.609 290 D HA 0.289 4.918 4.640 -0.019 0.000 0.239 290 D C -1.484 175.077 176.300 0.434 0.000 1.229 290 D CA -0.541 53.665 54.000 0.343 0.000 0.808 290 D CB 1.291 42.243 40.800 0.255 0.000 1.448 290 D HN -0.044 nan 8.370 nan 0.000 0.433 291 F N -0.047 120.027 119.950 0.206 0.000 2.807 291 F HA 0.748 5.263 4.527 -0.019 0.000 0.316 291 F C -2.011 173.925 175.800 0.227 0.000 1.162 291 F CA -0.824 57.302 58.000 0.210 0.000 0.910 291 F CB 1.427 40.553 39.000 0.210 0.000 1.314 291 F HN 0.189 nan 8.300 nan 0.000 0.454 292 D N 0.388 120.923 120.400 0.224 0.000 2.683 292 D HA 0.513 5.142 4.640 -0.019 0.000 0.246 292 D C -1.849 174.634 176.300 0.305 0.000 1.238 292 D CA -0.300 53.767 54.000 0.111 0.000 0.759 292 D CB 2.274 43.192 40.800 0.197 0.000 1.349 292 D HN 0.645 nan 8.370 nan 0.000 0.426 293 L N 2.282 123.562 121.223 0.094 0.000 2.418 293 L HA 0.303 4.632 4.340 -0.019 0.000 0.265 293 L C 0.892 177.570 176.870 -0.319 0.000 1.143 293 L CA -0.305 54.520 54.840 -0.025 0.000 0.809 293 L CB 0.537 42.549 42.059 -0.078 0.000 1.124 293 L HN 0.376 nan 8.230 nan 0.000 0.456 294 D N 1.853 121.961 120.400 -0.486 0.000 2.398 294 D HA 0.121 4.750 4.640 -0.019 0.000 0.247 294 D C -2.111 173.851 176.300 -0.563 0.000 1.227 294 D CA -1.505 51.815 54.000 -1.132 0.000 0.980 294 D CB 0.564 41.020 40.800 -0.572 0.000 1.106 294 D HN 0.236 nan 8.370 nan 0.000 0.493 295 P HA -0.129 nan 4.420 nan 0.000 0.218 295 P C 1.397 178.616 177.300 -0.135 0.000 1.148 295 P CA 2.366 65.330 63.100 -0.226 0.000 0.822 295 P CB -0.103 31.506 31.700 -0.152 0.000 0.784 296 T N -4.419 110.085 114.554 -0.085 0.000 3.067 296 T HA 0.008 4.346 4.350 -0.019 0.000 0.261 296 T C 0.956 175.635 174.700 -0.036 0.000 1.110 296 T CA 0.355 62.439 62.100 -0.026 0.000 1.113 296 T CB -0.802 68.098 68.868 0.052 0.000 0.917 296 T HN 0.165 nan 8.240 nan 0.000 0.499 297 E N -0.312 119.854 120.200 -0.057 0.000 3.286 297 E HA -0.234 4.104 4.350 -0.019 0.000 0.292 297 E C 0.852 177.403 176.600 -0.083 0.000 0.928 297 E CA 0.423 56.790 56.400 -0.055 0.000 0.982 297 E CB -1.663 28.029 29.700 -0.013 0.000 1.500 297 E HN 0.767 nan 8.360 nan 0.000 0.441 298 A N -0.501 122.241 122.820 -0.130 0.000 2.308 298 A HA 0.430 4.739 4.320 -0.019 0.000 0.217 298 A C 0.155 177.307 177.584 -0.720 0.000 1.216 298 A CA 0.323 52.118 52.037 -0.403 0.000 0.864 298 A CB 0.287 18.985 19.000 -0.504 0.000 0.902 298 A HN 0.151 nan 8.150 nan 0.000 0.499 299 F N -2.703 117.235 119.950 -0.021 0.000 2.626 299 F HA 0.619 5.134 4.527 -0.020 0.000 0.311 299 F C -0.485 175.346 175.800 0.052 0.000 1.088 299 F CA -1.009 57.013 58.000 0.035 0.000 0.949 299 F CB 2.099 41.134 39.000 0.059 0.000 1.322 299 F HN -0.247 nan 8.300 nan 0.000 0.461 300 V N 2.156 122.299 119.914 0.381 0.000 2.760 300 V HA 0.641 4.749 4.120 -0.019 0.000 0.309 300 V C -1.242 175.144 176.094 0.488 0.000 1.077 300 V CA -0.786 61.739 62.300 0.375 0.000 0.910 300 V CB 2.298 34.273 31.823 0.253 0.000 1.008 300 V HN 0.536 nan 8.190 nan 0.000 0.424 301 V N 4.842 125.055 119.914 0.498 0.000 2.487 301 V HA 0.644 4.753 4.120 -0.019 0.000 0.298 301 V C -0.501 175.837 176.094 0.406 0.000 1.028 301 V CA -0.594 61.938 62.300 0.387 0.000 0.860 301 V CB 2.038 34.055 31.823 0.323 0.000 0.991 301 V HN 0.629 nan 8.190 nan 0.000 0.427 302 V N 6.637 126.744 119.914 0.322 0.000 2.823 302 V HA 0.803 4.912 4.120 -0.019 0.000 0.312 302 V C -0.780 175.431 176.094 0.195 0.000 1.072 302 V CA -0.412 62.087 62.300 0.332 0.000 0.937 302 V CB 2.470 34.489 31.823 0.327 0.000 1.013 302 V HN 0.801 nan 8.190 nan 0.000 0.430 303 V N 3.252 123.285 119.914 0.198 0.000 2.555 303 V HA 0.682 4.791 4.120 -0.019 0.000 0.302 303 V C -0.532 175.631 176.094 0.115 0.000 1.038 303 V CA -0.817 61.542 62.300 0.098 0.000 0.887 303 V CB 1.617 33.493 31.823 0.088 0.000 0.991 303 V HN 0.918 nan 8.190 nan 0.000 0.434 304 N N 2.955 121.694 118.700 0.066 0.000 2.437 304 N HA 0.308 5.037 4.740 -0.019 0.000 0.259 304 N C 0.720 176.288 175.510 0.098 0.000 0.983 304 N CA -0.551 52.560 53.050 0.101 0.000 0.937 304 N CB 1.967 40.495 38.487 0.068 0.000 1.122 304 N HN 0.908 nan 8.380 nan 0.000 0.499 305 Q N 2.247 122.150 119.800 0.172 0.000 2.050 305 Q HA -0.171 4.158 4.340 -0.019 0.000 0.202 305 Q C 0.500 176.546 176.000 0.078 0.000 0.980 305 Q CA 1.571 57.474 55.803 0.166 0.000 0.840 305 Q CB 0.155 29.054 28.738 0.269 0.000 0.898 305 Q HN 0.538 nan 8.270 nan 0.000 0.424 306 N N -0.422 118.307 118.700 0.050 0.000 2.446 306 N HA -0.043 4.686 4.740 -0.019 0.000 0.179 306 N C 0.951 176.438 175.510 -0.038 0.000 1.054 306 N CA 1.455 54.477 53.050 -0.048 0.000 0.905 306 N CB 0.360 38.755 38.487 -0.152 0.000 0.973 306 N HN 0.387 nan 8.380 nan 0.000 0.448 307 T N -2.490 112.057 114.554 -0.012 0.000 3.085 307 T HA 0.122 4.461 4.350 -0.019 0.000 0.264 307 T C -0.190 174.480 174.700 -0.049 0.000 1.019 307 T CA -0.413 61.670 62.100 -0.029 0.000 0.910 307 T CB 0.250 69.108 68.868 -0.017 0.000 1.059 307 T HN -0.065 nan 8.240 nan 0.000 0.542 308 D N 2.567 122.935 120.400 -0.053 0.000 2.737 308 D HA -0.135 4.493 4.640 -0.019 0.000 0.233 308 D C -0.529 175.694 176.300 -0.130 0.000 1.155 308 D CA 1.003 54.946 54.000 -0.096 0.000 0.667 308 D CB -1.624 39.114 40.800 -0.103 0.000 1.060 308 D HN 0.764 nan 8.370 nan 0.000 0.427 309 N N -0.859 117.776 118.700 -0.109 0.000 2.284 309 N HA 0.697 5.425 4.740 -0.019 0.000 0.289 309 N C -1.034 174.399 175.510 -0.129 0.000 1.179 309 N CA -0.644 52.328 53.050 -0.130 0.000 0.774 309 N CB 1.647 40.076 38.487 -0.096 0.000 1.548 309 N HN 0.049 nan 8.380 nan 0.000 0.473 310 A N 0.007 122.727 122.820 -0.166 0.000 2.354 310 A HA 0.865 5.173 4.320 -0.019 0.000 0.321 310 A C -0.682 176.833 177.584 -0.115 0.000 1.125 310 A CA -0.482 51.474 52.037 -0.136 0.000 0.799 310 A CB 0.979 19.847 19.000 -0.220 0.000 1.293 310 A HN 0.645 nan 8.150 nan 0.000 0.452 311 T N 1.079 115.571 114.554 -0.104 0.000 2.876 311 T HA 0.538 4.876 4.350 -0.019 0.000 0.289 311 T C -1.203 173.349 174.700 -0.247 0.000 1.014 311 T CA -0.269 61.697 62.100 -0.224 0.000 0.986 311 T CB 1.288 69.951 68.868 -0.343 0.000 1.021 311 T HN 0.649 nan 8.240 nan 0.000 0.458 312 L N 3.570 124.631 121.223 -0.270 0.000 2.313 312 L HA 0.692 5.021 4.340 -0.019 0.000 0.283 312 L C -1.801 174.972 176.870 -0.163 0.000 1.013 312 L CA -0.497 54.276 54.840 -0.111 0.000 0.816 312 L CB 0.582 42.635 42.059 -0.011 0.000 1.236 312 L HN 0.638 nan 8.230 nan 0.000 0.419 313 Y N 3.099 123.494 120.300 0.160 0.000 2.562 313 Y HA 0.809 5.347 4.550 -0.020 0.000 0.343 313 Y C 0.278 176.283 175.900 0.175 0.000 1.025 313 Y CA -0.832 57.342 58.100 0.124 0.000 1.082 313 Y CB 1.839 40.336 38.460 0.063 0.000 1.264 313 Y HN 0.736 nan 8.280 nan 0.000 0.478 314 A N 2.316 125.288 122.820 0.254 0.000 2.306 314 A HA 0.729 5.038 4.320 -0.019 0.000 0.314 314 A C -0.598 176.960 177.584 -0.044 0.000 1.164 314 A CA -0.742 51.308 52.037 0.023 0.000 0.822 314 A CB 0.739 19.731 19.000 -0.013 0.000 1.130 314 A HN 0.814 nan 8.150 nan 0.000 0.496 315 R N 2.060 122.450 120.500 -0.183 0.000 2.480 315 R HA 0.227 4.555 4.340 -0.019 0.000 0.306 315 R C -1.367 174.834 176.300 -0.165 0.000 0.958 315 R CA -0.562 55.451 56.100 -0.145 0.000 0.861 315 R CB 1.061 31.277 30.300 -0.141 0.000 1.171 315 R HN 0.846 nan 8.270 nan 0.000 0.445 316 D N 5.320 125.636 120.400 -0.140 0.000 2.343 316 D HA 0.028 4.656 4.640 -0.019 0.000 0.255 316 D C 1.268 177.496 176.300 -0.121 0.000 1.187 316 D CA -0.030 53.893 54.000 -0.128 0.000 0.875 316 D CB 1.118 41.844 40.800 -0.123 0.000 1.136 316 D HN 0.616 nan 8.370 nan 0.000 0.469 317 L N 2.790 123.972 121.223 -0.068 0.000 2.131 317 L HA -0.147 4.181 4.340 -0.019 0.000 0.210 317 L C 2.251 179.164 176.870 0.071 0.000 1.092 317 L CA 0.904 55.747 54.840 0.005 0.000 0.759 317 L CB -0.353 41.716 42.059 0.017 0.000 0.903 317 L HN 0.406 nan 8.230 nan 0.000 0.435 318 T N -1.361 113.212 114.554 0.032 0.000 2.939 318 T HA -0.072 4.267 4.350 -0.019 0.000 0.254 318 T C 2.055 176.798 174.700 0.072 0.000 1.041 318 T CA 1.338 63.491 62.100 0.089 0.000 1.142 318 T CB 0.050 68.948 68.868 0.050 0.000 0.874 318 T HN 0.463 nan 8.240 nan 0.000 0.452 319 S N 0.182 115.819 115.700 -0.104 0.000 2.503 319 S HA 0.360 4.819 4.470 -0.019 0.000 0.217 319 S C 2.023 176.177 174.600 -0.743 0.000 0.999 319 S CA 0.819 58.895 58.200 -0.207 0.000 0.914 319 S CB -0.140 62.975 63.200 -0.141 0.000 0.782 319 S HN 0.667 nan 8.310 nan 0.000 0.520 320 G N 1.394 109.665 108.800 -0.883 0.000 2.212 320 G HA2 -0.291 3.657 3.960 -0.019 0.000 0.266 320 G HA3 -0.291 3.657 3.960 -0.019 0.000 0.266 320 G C 0.060 174.689 174.900 -0.451 0.000 0.978 320 G CA 0.551 44.966 45.100 -1.141 0.000 0.632 320 G HN 0.616 nan 8.290 nan 0.000 0.537 321 K N -0.039 120.162 120.400 -0.331 0.000 2.168 321 K HA 0.624 4.933 4.320 -0.019 0.000 0.258 321 K C 0.578 177.106 176.600 -0.120 0.000 1.010 321 K CA -0.257 55.920 56.287 -0.182 0.000 0.929 321 K CB 0.773 33.180 32.500 -0.156 0.000 0.998 321 K HN 0.246 nan 8.250 nan 0.000 0.479 322 L N 0.933 122.087 121.223 -0.115 0.000 2.334 322 L HA 0.417 4.746 4.340 -0.019 0.000 0.272 322 L C -0.136 176.710 176.870 -0.041 0.000 1.020 322 L CA -0.697 54.071 54.840 -0.120 0.000 0.812 322 L CB 1.818 43.671 42.059 -0.343 0.000 1.264 322 L HN 0.718 nan 8.230 nan 0.000 0.439 323 S N 1.597 117.341 115.700 0.074 0.000 2.575 323 S HA 0.494 4.952 4.470 -0.019 0.000 0.278 323 S C -0.921 173.819 174.600 0.233 0.000 1.139 323 S CA -0.830 57.441 58.200 0.119 0.000 0.954 323 S CB 1.807 65.036 63.200 0.049 0.000 1.054 323 S HN 0.453 nan 8.310 nan 0.000 0.483 324 L N 2.988 124.340 121.223 0.216 0.000 2.525 324 L HA 0.326 4.654 4.340 -0.019 0.000 0.278 324 L C 0.177 177.083 176.870 0.060 0.000 1.218 324 L CA 0.510 55.421 54.840 0.118 0.000 0.878 324 L CB -0.092 41.997 42.059 0.050 0.000 1.127 324 L HN 0.986 nan 8.230 nan 0.000 0.492 325 L N 2.444 123.677 121.223 0.017 0.000 2.663 325 L HA 0.341 4.670 4.340 -0.019 0.000 0.218 325 L C 0.228 177.092 176.870 -0.011 0.000 1.043 325 L CA -0.020 54.842 54.840 0.037 0.000 0.876 325 L CB 0.338 42.461 42.059 0.106 0.000 1.263 325 L HN 0.706 nan 8.230 nan 0.000 0.486 326 Q N 0.704 120.466 119.800 -0.064 0.000 2.386 326 Q HA 0.361 4.689 4.340 -0.019 0.000 0.274 326 Q C -1.742 174.183 176.000 -0.124 0.000 1.011 326 Q CA -0.668 55.090 55.803 -0.074 0.000 0.867 326 Q CB 2.690 31.396 28.738 -0.054 0.000 1.409 326 Q HN 0.114 nan 8.270 nan 0.000 0.395 327 K N 1.014 121.352 120.400 -0.103 0.000 2.399 327 K HA 0.559 4.868 4.320 -0.019 0.000 0.260 327 K C -0.925 175.619 176.600 -0.092 0.000 1.049 327 K CA -0.549 55.669 56.287 -0.114 0.000 0.890 327 K CB 1.125 33.564 32.500 -0.102 0.000 1.430 327 K HN 0.522 nan 8.250 nan 0.000 0.459 328 D N -0.363 119.981 120.400 -0.092 0.000 2.772 328 D HA -0.120 4.509 4.640 -0.019 0.000 0.233 328 D C -0.737 175.503 176.300 -0.100 0.000 1.143 328 D CA 0.672 54.620 54.000 -0.087 0.000 0.700 328 D CB -1.347 39.411 40.800 -0.069 0.000 1.076 328 D HN 0.308 nan 8.370 nan 0.000 0.430 329 V N 1.123 120.965 119.914 -0.120 0.000 2.455 329 V HA 0.107 4.215 4.120 -0.019 0.000 0.273 329 V C 1.092 177.074 176.094 -0.186 0.000 1.045 329 V CA -0.034 62.183 62.300 -0.139 0.000 0.976 329 V CB 1.542 33.280 31.823 -0.142 0.000 0.993 329 V HN 0.084 nan 8.190 nan 0.000 0.475 330 T N 5.652 120.099 114.554 -0.180 0.000 2.784 330 T HA 0.300 4.639 4.350 -0.019 0.000 0.291 330 T C -0.094 174.408 174.700 -0.331 0.000 0.942 330 T CA 0.076 62.047 62.100 -0.216 0.000 1.161 330 T CB 0.344 69.109 68.868 -0.171 0.000 0.885 330 T HN 0.414 nan 8.240 nan 0.000 0.534 331 V N 7.871 127.554 119.914 -0.385 0.000 2.445 331 V HA 0.295 4.404 4.120 -0.019 0.000 0.283 331 V C -2.210 173.639 176.094 -0.408 0.000 1.014 331 V CA -2.018 59.953 62.300 -0.548 0.000 0.852 331 V CB 1.806 33.191 31.823 -0.730 0.000 1.021 331 V HN 0.682 nan 8.190 nan 0.000 0.435 332 P HA 0.120 nan 4.420 nan 0.000 0.266 332 P C 0.236 177.458 177.300 -0.129 0.000 1.215 332 P CA 0.576 63.520 63.100 -0.260 0.000 0.763 332 P CB 0.470 32.013 31.700 -0.261 0.000 0.806 333 E N 0.467 120.641 120.200 -0.044 0.000 2.494 333 E HA -0.204 4.134 4.350 -0.019 0.000 0.249 333 E C 0.812 177.471 176.600 0.098 0.000 1.184 333 E CA 0.463 56.901 56.400 0.062 0.000 0.727 333 E CB -1.847 27.930 29.700 0.129 0.000 1.281 333 E HN 0.742 nan 8.360 nan 0.000 0.405 334 G N 0.592 109.402 108.800 0.017 0.000 2.340 334 G HA2 0.278 4.226 3.960 -0.019 0.000 0.245 334 G HA3 0.278 4.226 3.960 -0.019 0.000 0.245 334 G C 0.903 175.882 174.900 0.133 0.000 1.294 334 G CA 0.219 45.345 45.100 0.043 0.000 0.896 334 G HN 0.492 nan 8.290 nan 0.000 0.522 335 V N -1.121 118.882 119.914 0.149 0.000 3.392 335 V HA 0.400 4.508 4.120 -0.019 0.000 0.294 335 V C 0.282 176.472 176.094 0.161 0.000 1.561 335 V CA -0.382 62.029 62.300 0.186 0.000 1.056 335 V CB -0.359 31.584 31.823 0.200 0.000 0.882 335 V HN 0.816 nan 8.190 nan 0.000 0.440 336 C N 0.715 120.075 119.300 0.099 0.000 2.701 336 C HA 0.802 5.251 4.460 -0.019 0.000 0.336 336 C C -0.754 174.223 174.990 -0.021 0.000 1.123 336 C CA -0.174 58.819 59.018 -0.042 0.000 1.326 336 C CB 1.249 28.829 27.740 -0.268 0.000 1.833 336 C HN 0.331 nan 8.230 nan 0.000 0.473 337 V N 6.114 125.984 119.914 -0.073 0.000 2.378 337 V HA 0.633 4.741 4.120 -0.019 0.000 0.288 337 V C -0.189 175.743 176.094 -0.270 0.000 1.016 337 V CA -0.355 61.850 62.300 -0.158 0.000 0.840 337 V CB 1.414 33.229 31.823 -0.014 0.000 0.994 337 V HN 0.760 nan 8.190 nan 0.000 0.431 338 R N 4.835 125.082 120.500 -0.421 0.000 2.412 338 R HA 0.498 4.826 4.340 -0.019 0.000 0.304 338 R C -1.302 174.803 176.300 -0.326 0.000 1.066 338 R CA -0.459 55.463 56.100 -0.296 0.000 0.923 338 R CB 0.337 30.475 30.300 -0.269 0.000 1.156 338 R HN 0.421 nan 8.270 nan 0.000 0.513 339 F N 3.775 123.624 119.950 -0.169 0.000 2.429 339 F HA 0.271 4.787 4.527 -0.018 0.000 0.348 339 F C 0.521 176.254 175.800 -0.110 0.000 1.109 339 F CA -0.185 57.730 58.000 -0.141 0.000 1.232 339 F CB 0.609 39.560 39.000 -0.082 0.000 1.157 339 F HN 0.282 nan 8.300 nan 0.000 0.564 340 L N 2.390 123.674 121.223 0.102 0.000 2.453 340 L HA 0.289 4.618 4.340 -0.019 0.000 0.261 340 L C -0.115 176.797 176.870 0.070 0.000 1.179 340 L CA 0.423 55.288 54.840 0.041 0.000 0.813 340 L CB 0.669 42.729 42.059 0.002 0.000 1.110 340 L HN 0.658 nan 8.230 nan 0.000 0.466 341 E N 0.000 120.222 120.200 0.036 0.000 2.725 341 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 341 E CA 0.000 56.413 56.400 0.022 0.000 0.976 341 E CB 0.000 29.714 29.700 0.023 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440