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 2icx_1_A DATA FIRST_RESID 8 DATA SEQUENCE LPQLKSAVDG LTEMSESEKS GFISLVSRYL SGXXXXXEWS KIQTPTDEIV DATA SEQUENCE VPYEKMTPVS QDVAETKNLL DKLVVLKLNG GLGTTMGCTG PKSVIEVRDG DATA SEQUENCE LTFLDLIVIQ IENLNNKYGC KVPLVLMNSF NTHDDTHKIV EKYTNSNVDI DATA SEQUENCE HTFNQSKYPR VVADEFVPWP SKGKTDKEGW YPPGHGDVFP ALMNSGKLDT DATA SEQUENCE FLSQGKEYVF VANSDNLGAI VDLTILKHLI QNKNEYCMEV TPKTLADXXG DATA SEQUENCE GTLISYEGKV QLLEIAQVPD EHVNEFKSIE KFKIFNTNNL WVNLKAIKKL DATA SEQUENCE VEADALKMEI IPNPKEVDGV KVLQLETAAG AAIRFFDNAI GVNVPRSRFL DATA SEQUENCE PVKASSDLLL VQSDLYTLVD GFVTRNKART NPSNPSIELG PEFKKVATFL DATA SEQUENCE SRFKSIPSIV ELDSLKVSGD VWFGSSIVLK GKVTVAAKSG VKLEIPDRAV DATA SEQUENCE VENKNINGPE DL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.893 176.870 0.038 0.000 1.165 8 L CA 0.000 54.860 54.840 0.034 0.000 0.813 8 L CB 0.000 42.066 42.059 0.013 0.000 0.961 9 P HA -0.109 nan 4.420 nan 0.000 0.218 9 P C 1.125 178.449 177.300 0.040 0.000 1.148 9 P CA 1.464 64.582 63.100 0.029 0.000 0.822 9 P CB 0.097 31.809 31.700 0.021 0.000 0.784 10 Q N -1.327 118.502 119.800 0.047 0.000 2.137 10 Q HA -0.079 4.237 4.340 -0.041 0.000 0.198 10 Q C 1.964 178.008 176.000 0.074 0.000 0.960 10 Q CA 0.714 56.551 55.803 0.056 0.000 0.847 10 Q CB -0.641 28.131 28.738 0.057 0.000 0.915 10 Q HN 0.170 nan 8.270 nan 0.000 0.448 11 L N 1.541 122.820 121.223 0.094 0.000 2.056 11 L HA -0.156 4.160 4.340 -0.041 0.000 0.207 11 L C 2.169 179.106 176.870 0.112 0.000 1.078 11 L CA 1.859 56.773 54.840 0.125 0.000 0.749 11 L CB -0.492 41.663 42.059 0.160 0.000 0.901 11 L HN 0.021 nan 8.230 nan 0.000 0.433 12 K N -1.285 119.164 120.400 0.081 0.000 2.057 12 K HA -0.133 4.162 4.320 -0.041 0.000 0.207 12 K C 2.110 178.751 176.600 0.067 0.000 1.049 12 K CA 1.526 57.857 56.287 0.073 0.000 0.931 12 K CB -0.059 32.470 32.500 0.047 0.000 0.714 12 K HN 0.306 nan 8.250 nan 0.000 0.440 13 S N 0.455 116.189 115.700 0.056 0.000 2.356 13 S HA -0.148 4.298 4.470 -0.041 0.000 0.223 13 S C 1.980 176.610 174.600 0.051 0.000 1.032 13 S CA 1.167 59.395 58.200 0.047 0.000 1.005 13 S CB -0.327 62.897 63.200 0.039 0.000 0.867 13 S HN 0.535 nan 8.310 nan 0.000 0.449 14 A N 1.135 123.990 122.820 0.060 0.000 1.892 14 A HA -0.107 4.188 4.320 -0.041 0.000 0.218 14 A C 2.347 179.966 177.584 0.059 0.000 1.188 14 A CA 1.869 53.940 52.037 0.057 0.000 0.631 14 A CB -1.063 17.976 19.000 0.065 0.000 0.822 14 A HN 0.353 nan 8.150 nan 0.000 0.447 15 V N 0.641 120.607 119.914 0.087 0.000 2.343 15 V HA -0.234 3.862 4.120 -0.041 0.000 0.247 15 V C 2.048 178.184 176.094 0.071 0.000 1.051 15 V CA 2.248 64.604 62.300 0.093 0.000 1.036 15 V CB -0.812 31.111 31.823 0.167 0.000 0.654 15 V HN 0.509 nan 8.190 nan 0.000 0.451 16 D N 0.615 121.052 120.400 0.062 0.000 2.263 16 D HA -0.093 4.522 4.640 -0.041 0.000 0.208 16 D C 2.098 178.422 176.300 0.039 0.000 0.971 16 D CA 1.406 55.434 54.000 0.046 0.000 0.867 16 D CB -0.250 40.574 40.800 0.039 0.000 0.929 16 D HN 0.525 nan 8.370 nan 0.000 0.492 17 G N 0.001 108.825 108.800 0.040 0.000 2.650 17 G HA2 -0.028 3.908 3.960 -0.041 0.000 0.214 17 G HA3 -0.028 3.908 3.960 -0.041 0.000 0.214 17 G C 0.788 175.713 174.900 0.041 0.000 1.136 17 G CA -0.140 44.980 45.100 0.034 0.000 0.789 17 G HN 0.221 nan 8.290 nan 0.000 0.536 18 L N 2.587 123.845 121.223 0.059 0.000 2.358 18 L HA 0.182 4.497 4.340 -0.041 0.000 0.274 18 L C 1.924 178.834 176.870 0.067 0.000 1.136 18 L CA -0.242 54.657 54.840 0.097 0.000 0.970 18 L CB 0.777 42.941 42.059 0.174 0.000 1.314 18 L HN 0.174 nan 8.230 nan 0.000 0.427 19 T N -2.948 111.629 114.554 0.038 0.000 3.035 19 T HA -0.129 4.197 4.350 -0.041 0.000 0.268 19 T C 1.497 176.181 174.700 -0.027 0.000 1.109 19 T CA 0.787 62.891 62.100 0.006 0.000 1.119 19 T CB -0.012 68.857 68.868 0.002 0.000 0.900 19 T HN 0.627 nan 8.240 nan 0.000 0.503 20 E N 1.437 121.611 120.200 -0.042 0.000 2.204 20 E HA -0.046 4.279 4.350 -0.041 0.000 0.194 20 E C 0.855 177.339 176.600 -0.194 0.000 0.989 20 E CA 0.335 56.647 56.400 -0.146 0.000 0.824 20 E CB -0.577 28.980 29.700 -0.239 0.000 0.756 20 E HN 0.545 nan 8.360 nan 0.000 0.477 21 M N 2.436 121.963 119.600 -0.122 0.000 2.228 21 M HA 0.064 4.520 4.480 -0.041 0.000 0.351 21 M C 0.613 176.882 176.300 -0.052 0.000 1.233 21 M CA -0.242 54.999 55.300 -0.097 0.000 1.129 21 M CB 1.140 33.734 32.600 -0.009 0.000 1.604 21 M HN -0.006 nan 8.290 nan 0.000 0.457 22 S N 1.984 117.657 115.700 -0.045 0.000 2.593 22 S HA 0.116 4.562 4.470 -0.041 0.000 0.269 22 S C 0.921 175.527 174.600 0.011 0.000 1.334 22 S CA -0.635 57.554 58.200 -0.018 0.000 1.015 22 S CB 0.976 64.167 63.200 -0.014 0.000 0.912 22 S HN 0.687 nan 8.310 nan 0.000 0.541 23 E N 1.703 121.911 120.200 0.013 0.000 2.085 23 E HA -0.132 4.193 4.350 -0.041 0.000 0.194 23 E C 2.390 179.013 176.600 0.039 0.000 0.994 23 E CA 1.808 58.222 56.400 0.023 0.000 0.801 23 E CB -0.841 28.868 29.700 0.016 0.000 0.743 23 E HN 0.890 nan 8.360 nan 0.000 0.453 24 S N 0.580 116.307 115.700 0.044 0.000 2.406 24 S HA -0.093 4.352 4.470 -0.041 0.000 0.228 24 S C 1.849 176.518 174.600 0.114 0.000 1.020 24 S CA 0.800 59.039 58.200 0.066 0.000 0.965 24 S CB -0.184 63.051 63.200 0.058 0.000 0.798 24 S HN 0.230 nan 8.310 nan 0.000 0.488 25 E N 1.809 122.084 120.200 0.125 0.000 2.051 25 E HA -0.117 4.208 4.350 -0.041 0.000 0.192 25 E C 2.188 178.860 176.600 0.121 0.000 0.991 25 E CA 1.247 57.781 56.400 0.224 0.000 0.799 25 E CB -0.167 29.645 29.700 0.186 0.000 0.748 25 E HN 0.576 nan 8.360 nan 0.000 0.449 26 K N 0.657 121.100 120.400 0.071 0.000 2.044 26 K HA -0.165 4.131 4.320 -0.041 0.000 0.210 26 K C 2.501 179.138 176.600 0.062 0.000 1.049 26 K CA 1.778 58.104 56.287 0.066 0.000 0.927 26 K CB -0.236 32.300 32.500 0.061 0.000 0.713 26 K HN 0.115 nan 8.250 nan 0.000 0.443 27 S N 0.270 116.003 115.700 0.054 0.000 2.387 27 S HA -0.065 4.381 4.470 -0.041 0.000 0.226 27 S C 2.283 176.905 174.600 0.036 0.000 1.026 27 S CA 0.932 59.155 58.200 0.040 0.000 0.972 27 S CB -0.685 62.538 63.200 0.038 0.000 0.814 27 S HN 0.397 nan 8.310 nan 0.000 0.477 28 G N 0.871 109.718 108.800 0.079 0.000 2.418 28 G HA2 -0.120 3.816 3.960 -0.041 0.000 0.217 28 G HA3 -0.120 3.816 3.960 -0.041 0.000 0.217 28 G C 1.194 176.100 174.900 0.010 0.000 1.158 28 G CA 0.777 45.964 45.100 0.145 0.000 0.771 28 G HN 0.509 nan 8.290 nan 0.000 0.545 29 F N 1.389 121.029 119.950 -0.517 0.000 2.113 29 F HA 0.021 4.523 4.527 -0.041 0.000 0.297 29 F C 2.370 178.016 175.800 -0.256 0.000 1.103 29 F CA 0.736 58.261 58.000 -0.790 0.000 1.248 29 F CB -0.067 38.291 39.000 -1.070 0.000 0.999 29 F HN -0.008 nan 8.300 nan 0.000 0.475 30 I N -0.130 120.274 120.570 -0.276 0.000 2.361 30 I HA -0.258 3.887 4.170 -0.041 0.000 0.251 30 I C 2.704 178.714 176.117 -0.179 0.000 1.133 30 I CA 1.581 62.730 61.300 -0.252 0.000 1.413 30 I CB -1.777 36.184 38.000 -0.064 0.000 1.073 30 I HN 0.286 nan 8.210 nan 0.000 0.424 31 S N 0.623 116.259 115.700 -0.106 0.000 2.368 31 S HA -0.076 4.370 4.470 -0.041 0.000 0.224 31 S C 2.103 176.683 174.600 -0.033 0.000 1.029 31 S CA 0.908 59.084 58.200 -0.041 0.000 0.988 31 S CB -0.033 63.170 63.200 0.004 0.000 0.838 31 S HN 0.359 nan 8.310 nan 0.000 0.462 32 L N 0.880 122.071 121.223 -0.053 0.000 2.056 32 L HA -0.048 4.268 4.340 -0.041 0.000 0.207 32 L C 2.502 179.361 176.870 -0.019 0.000 1.078 32 L CA 1.017 55.862 54.840 0.010 0.000 0.749 32 L CB -0.754 41.353 42.059 0.082 0.000 0.901 32 L HN 0.237 nan 8.230 nan 0.000 0.433 33 V N -0.361 119.430 119.914 -0.205 0.000 2.255 33 V HA -0.300 3.796 4.120 -0.041 0.000 0.247 33 V C 2.618 178.744 176.094 0.053 0.000 1.051 33 V CA 2.135 64.376 62.300 -0.099 0.000 1.018 33 V CB -0.507 31.119 31.823 -0.328 0.000 0.641 33 V HN 0.412 nan 8.190 nan 0.000 0.445 34 S N -0.451 115.238 115.700 -0.018 0.000 2.359 34 S HA -0.274 4.171 4.470 -0.041 0.000 0.223 34 S C 2.083 176.701 174.600 0.029 0.000 1.039 34 S CA 1.706 59.908 58.200 0.005 0.000 1.042 34 S CB -0.439 62.753 63.200 -0.013 0.000 0.915 34 S HN 0.467 nan 8.310 nan 0.000 0.439 35 R N -0.472 120.057 120.500 0.049 0.000 2.081 35 R HA -0.112 4.203 4.340 -0.041 0.000 0.235 35 R C 2.247 178.603 176.300 0.093 0.000 1.131 35 R CA 1.501 57.640 56.100 0.066 0.000 0.960 35 R CB -0.560 29.790 30.300 0.083 0.000 0.856 35 R HN 0.525 nan 8.270 nan 0.000 0.436 36 Y N 1.405 121.711 120.300 0.010 0.000 2.145 36 Y HA -0.166 4.359 4.550 -0.041 0.000 0.286 36 Y C 1.942 177.833 175.900 -0.016 0.000 1.145 36 Y CA 1.511 59.623 58.100 0.021 0.000 1.148 36 Y CB -0.312 38.185 38.460 0.063 0.000 0.981 36 Y HN -0.033 nan 8.280 nan 0.000 0.507 37 L N -0.868 120.323 121.223 -0.054 0.000 2.478 37 L HA -0.091 4.225 4.340 -0.041 0.000 0.223 37 L C 1.896 178.665 176.870 -0.170 0.000 1.140 37 L CA 0.773 55.496 54.840 -0.195 0.000 0.842 37 L CB -0.335 41.647 42.059 -0.128 0.000 0.953 37 L HN 0.180 nan 8.230 nan 0.000 0.452 38 S N -1.178 114.457 115.700 -0.109 0.000 2.783 38 S HA 0.553 4.998 4.470 -0.041 0.000 0.205 38 S C 0.685 175.235 174.600 -0.083 0.000 0.910 38 S CA 0.397 58.549 58.200 -0.080 0.000 0.861 38 S CB 0.893 64.071 63.200 -0.038 0.000 0.830 38 S HN 0.430 nan 8.310 nan 0.000 0.630 46 W N 3.443 124.768 121.300 0.042 0.000 2.338 46 W HA -0.219 4.416 4.660 -0.041 0.000 0.304 46 W C 1.534 178.041 176.519 -0.020 0.000 1.212 46 W CA 2.439 59.739 57.345 -0.075 0.000 1.264 46 W CB 0.163 29.350 29.460 -0.454 0.000 1.142 46 W HN 0.474 nan 8.180 nan 0.000 0.512 47 S N 0.179 115.948 115.700 0.116 0.000 2.447 47 S HA -0.157 4.288 4.470 -0.041 0.000 0.233 47 S C 1.476 176.061 174.600 -0.025 0.000 1.006 47 S CA 1.163 59.384 58.200 0.035 0.000 0.957 47 S CB -0.433 62.820 63.200 0.087 0.000 0.773 47 S HN 0.282 nan 8.310 nan 0.000 0.507 48 K N 0.404 120.817 120.400 0.022 0.000 2.426 48 K HA 0.325 4.620 4.320 -0.041 0.000 0.193 48 K C -0.035 176.570 176.600 0.008 0.000 1.028 48 K CA -0.039 56.233 56.287 -0.025 0.000 1.047 48 K CB -0.052 32.380 32.500 -0.113 0.000 0.821 48 K HN 0.452 nan 8.250 nan 0.000 0.513 49 I N 2.367 122.934 120.570 -0.005 0.000 2.556 49 I HA -0.061 4.084 4.170 -0.041 0.000 0.284 49 I C 0.122 176.197 176.117 -0.072 0.000 1.114 49 I CA 0.403 61.690 61.300 -0.021 0.000 1.418 49 I CB 0.607 38.452 38.000 -0.258 0.000 1.394 49 I HN 0.094 nan 8.210 nan 0.000 0.552 50 Q N 3.938 123.736 119.800 -0.004 0.000 2.399 50 Q HA 0.430 4.746 4.340 -0.041 0.000 0.276 50 Q C -0.816 175.197 176.000 0.022 0.000 1.098 50 Q CA -0.945 54.849 55.803 -0.016 0.000 0.827 50 Q CB 2.250 30.976 28.738 -0.019 0.000 1.386 50 Q HN 0.507 nan 8.270 nan 0.000 0.443 51 T N 3.186 117.747 114.554 0.012 0.000 2.814 51 T HA 0.246 4.572 4.350 -0.041 0.000 0.297 51 T C -2.244 172.468 174.700 0.021 0.000 0.956 51 T CA -0.999 61.121 62.100 0.033 0.000 1.123 51 T CB 0.245 69.123 68.868 0.016 0.000 0.902 51 T HN 0.263 nan 8.240 nan 0.000 0.528 52 P HA 0.131 nan 4.420 nan 0.000 0.269 52 P C 0.489 177.794 177.300 0.007 0.000 1.209 52 P CA -0.370 62.738 63.100 0.012 0.000 0.776 52 P CB 0.228 31.935 31.700 0.011 0.000 0.876 53 T N -1.477 113.078 114.554 0.002 0.000 2.748 53 T HA 0.052 4.377 4.350 -0.041 0.000 0.304 53 T C 0.773 175.473 174.700 -0.000 0.000 1.041 53 T CA -0.290 61.809 62.100 -0.000 0.000 1.033 53 T CB 0.279 69.146 68.868 -0.002 0.000 0.995 53 T HN 0.228 nan 8.240 nan 0.000 0.536 54 D N 0.281 120.679 120.400 -0.002 0.000 2.350 54 D HA 0.003 4.619 4.640 -0.041 0.000 0.216 54 D C 1.654 177.951 176.300 -0.006 0.000 0.968 54 D CA 0.750 54.747 54.000 -0.005 0.000 0.894 54 D CB -0.060 40.736 40.800 -0.006 0.000 0.909 54 D HN 0.676 nan 8.370 nan 0.000 0.520 55 E N -0.465 119.735 120.200 0.000 0.000 2.385 55 E HA 0.052 4.377 4.350 -0.041 0.000 0.194 55 E C 1.693 178.299 176.600 0.011 0.000 1.013 55 E CA 0.168 56.572 56.400 0.008 0.000 0.866 55 E CB 0.396 30.103 29.700 0.012 0.000 0.832 55 E HN 0.208 nan 8.360 nan 0.000 0.500 56 I N -0.331 120.241 120.570 0.005 0.000 2.810 56 I HA 0.046 4.191 4.170 -0.041 0.000 0.262 56 I C 0.394 176.509 176.117 -0.003 0.000 1.131 56 I CA 0.524 61.828 61.300 0.006 0.000 1.453 56 I CB 0.143 38.147 38.000 0.006 0.000 1.161 56 I HN -0.200 nan 8.210 nan 0.000 0.444 57 V N 3.237 123.146 119.914 -0.009 0.000 2.257 57 V HA 0.245 4.341 4.120 -0.041 0.000 0.269 57 V C 0.039 176.116 176.094 -0.029 0.000 1.040 57 V CA -0.483 61.807 62.300 -0.017 0.000 0.813 57 V CB 1.471 33.289 31.823 -0.009 0.000 1.065 57 V HN -0.120 nan 8.190 nan 0.000 0.457 58 V N 7.975 127.854 119.914 -0.057 0.000 2.455 58 V HA 0.219 4.314 4.120 -0.041 0.000 0.273 58 V C -2.083 173.978 176.094 -0.055 0.000 1.045 58 V CA -1.714 60.540 62.300 -0.077 0.000 0.976 58 V CB 1.188 32.907 31.823 -0.173 0.000 0.993 58 V HN 0.654 nan 8.190 nan 0.000 0.475 59 P HA 0.013 nan 4.420 nan 0.000 0.267 59 P C 0.315 177.620 177.300 0.008 0.000 1.209 59 P CA 0.064 63.165 63.100 0.002 0.000 0.763 59 P CB 0.283 31.984 31.700 0.001 0.000 0.816 60 Y N 4.370 124.617 120.300 -0.088 0.000 2.139 60 Y HA -0.313 4.210 4.550 -0.045 0.000 0.282 60 Y C 1.581 177.434 175.900 -0.079 0.000 1.179 60 Y CA 2.007 60.047 58.100 -0.101 0.000 1.161 60 Y CB -0.390 38.022 38.460 -0.081 0.000 0.970 60 Y HN 0.361 nan 8.280 nan 0.000 0.511 61 E N 0.039 120.213 120.200 -0.043 0.000 2.401 61 E HA -0.127 4.199 4.350 -0.041 0.000 0.199 61 E C 1.734 178.250 176.600 -0.140 0.000 1.023 61 E CA 1.108 57.441 56.400 -0.111 0.000 0.859 61 E CB -0.139 29.559 29.700 -0.003 0.000 0.780 61 E HN 0.481 nan 8.360 nan 0.000 0.523 62 K N -0.362 119.964 120.400 -0.124 0.000 2.400 62 K HA 0.171 4.466 4.320 -0.041 0.000 0.194 62 K C 0.357 176.885 176.600 -0.119 0.000 1.033 62 K CA 0.068 56.297 56.287 -0.096 0.000 1.021 62 K CB 0.219 32.684 32.500 -0.058 0.000 0.808 62 K HN 0.178 nan 8.250 nan 0.000 0.505 63 M N 1.713 121.191 119.600 -0.202 0.000 2.228 63 M HA 0.034 4.490 4.480 -0.041 0.000 0.351 63 M C -0.099 176.083 176.300 -0.197 0.000 1.233 63 M CA 0.400 55.592 55.300 -0.180 0.000 1.129 63 M CB 0.981 33.403 32.600 -0.297 0.000 1.604 63 M HN -0.077 nan 8.290 nan 0.000 0.457 64 T N 5.157 119.638 114.554 -0.122 0.000 2.799 64 T HA 0.260 4.585 4.350 -0.041 0.000 0.296 64 T C -2.113 172.499 174.700 -0.147 0.000 0.947 64 T CA -1.013 61.013 62.100 -0.123 0.000 1.141 64 T CB -0.050 68.760 68.868 -0.098 0.000 0.891 64 T HN 0.434 nan 8.240 nan 0.000 0.533 65 P HA 0.212 nan 4.420 nan 0.000 0.274 65 P C 0.265 177.501 177.300 -0.108 0.000 1.246 65 P CA -0.636 62.384 63.100 -0.133 0.000 0.795 65 P CB 0.366 32.000 31.700 -0.111 0.000 1.006 66 V N -0.851 119.000 119.914 -0.105 0.000 3.139 66 V HA 0.220 4.316 4.120 -0.041 0.000 0.307 66 V C 0.784 176.838 176.094 -0.068 0.000 1.095 66 V CA -0.158 62.085 62.300 -0.094 0.000 1.160 66 V CB -0.566 31.193 31.823 -0.107 0.000 1.003 66 V HN 0.792 nan 8.190 nan 0.000 0.489 67 S N 2.254 117.919 115.700 -0.059 0.000 2.641 67 S HA 0.213 4.659 4.470 -0.041 0.000 0.261 67 S C 0.726 175.312 174.600 -0.024 0.000 1.257 67 S CA -0.239 57.937 58.200 -0.040 0.000 0.983 67 S CB 0.893 64.071 63.200 -0.036 0.000 0.990 67 S HN 0.812 nan 8.310 nan 0.000 0.572 68 Q N 0.311 120.104 119.800 -0.011 0.000 2.472 68 Q HA 0.106 4.422 4.340 -0.041 0.000 0.208 68 Q C -0.166 175.845 176.000 0.017 0.000 0.958 68 Q CA 0.391 56.198 55.803 0.007 0.000 0.932 68 Q CB -0.613 28.128 28.738 0.006 0.000 1.007 68 Q HN 0.733 nan 8.270 nan 0.000 0.508 69 D N 0.787 121.190 120.400 0.005 0.000 2.349 69 D HA -0.017 4.598 4.640 -0.041 0.000 0.266 69 D C 1.115 177.428 176.300 0.022 0.000 1.293 69 D CA 0.003 54.009 54.000 0.010 0.000 0.926 69 D CB 0.983 41.781 40.800 -0.004 0.000 1.090 69 D HN -0.177 nan 8.370 nan 0.000 0.502 70 V N 4.751 124.701 119.914 0.059 0.000 2.392 70 V HA -0.286 3.809 4.120 -0.041 0.000 0.249 70 V C 2.491 178.626 176.094 0.070 0.000 1.059 70 V CA 2.074 64.446 62.300 0.120 0.000 1.051 70 V CB -0.708 31.211 31.823 0.160 0.000 0.658 70 V HN 0.710 nan 8.190 nan 0.000 0.455 71 A N -0.347 122.497 122.820 0.041 0.000 1.908 71 A HA -0.313 3.983 4.320 -0.041 0.000 0.218 71 A C 2.323 179.898 177.584 -0.015 0.000 1.181 71 A CA 2.142 54.190 52.037 0.019 0.000 0.627 71 A CB -0.529 18.480 19.000 0.015 0.000 0.818 71 A HN 0.647 nan 8.150 nan 0.000 0.445 72 E N -0.855 119.327 120.200 -0.030 0.000 2.077 72 E HA -0.173 4.153 4.350 -0.041 0.000 0.193 72 E C 1.928 178.467 176.600 -0.102 0.000 0.989 72 E CA 1.656 58.022 56.400 -0.057 0.000 0.800 72 E CB -0.163 29.503 29.700 -0.057 0.000 0.746 72 E HN 0.554 nan 8.360 nan 0.000 0.452 73 T N 0.903 115.368 114.554 -0.147 0.000 2.777 73 T HA -0.144 4.181 4.350 -0.041 0.000 0.266 73 T C 1.797 176.318 174.700 -0.297 0.000 1.040 73 T CA 1.419 63.339 62.100 -0.299 0.000 1.141 73 T CB -0.160 68.383 68.868 -0.542 0.000 0.868 73 T HN 0.167 nan 8.240 nan 0.000 0.444 74 K N 0.950 121.244 120.400 -0.178 0.000 2.063 74 K HA -0.147 4.149 4.320 -0.041 0.000 0.208 74 K C 1.988 178.559 176.600 -0.048 0.000 1.048 74 K CA 1.347 57.592 56.287 -0.070 0.000 0.928 74 K CB -0.083 32.439 32.500 0.038 0.000 0.713 74 K HN 0.157 nan 8.250 nan 0.000 0.442 75 N N 0.951 119.624 118.700 -0.045 0.000 2.244 75 N HA -0.117 4.599 4.740 -0.041 0.000 0.183 75 N C 1.871 177.362 175.510 -0.031 0.000 1.016 75 N CA 0.902 53.937 53.050 -0.025 0.000 0.866 75 N CB -0.158 38.316 38.487 -0.022 0.000 0.980 75 N HN 0.210 nan 8.380 nan 0.000 0.430 76 L N 0.516 121.698 121.223 -0.069 0.000 2.027 76 L HA -0.072 4.243 4.340 -0.041 0.000 0.206 76 L C 2.230 179.074 176.870 -0.043 0.000 1.074 76 L CA 0.800 55.599 54.840 -0.070 0.000 0.745 76 L CB -0.450 41.536 42.059 -0.122 0.000 0.898 76 L HN 0.098 nan 8.230 nan 0.000 0.433 77 L N -0.419 120.761 121.223 -0.071 0.000 2.083 77 L HA -0.235 4.080 4.340 -0.041 0.000 0.209 77 L C 2.026 178.902 176.870 0.009 0.000 1.083 77 L CA 0.938 55.756 54.840 -0.036 0.000 0.752 77 L CB -0.628 41.390 42.059 -0.070 0.000 0.899 77 L HN 0.301 nan 8.230 nan 0.000 0.433 78 D N 0.257 120.665 120.400 0.013 0.000 2.354 78 D HA -0.158 4.458 4.640 -0.041 0.000 0.216 78 D C 1.762 178.091 176.300 0.049 0.000 0.970 78 D CA 1.127 55.148 54.000 0.035 0.000 0.905 78 D CB 0.014 40.834 40.800 0.034 0.000 0.903 78 D HN 0.358 nan 8.370 nan 0.000 0.508 79 K N -0.472 119.964 120.400 0.059 0.000 2.374 79 K HA 0.111 4.406 4.320 -0.041 0.000 0.196 79 K C 0.294 176.966 176.600 0.119 0.000 1.023 79 K CA -0.352 55.995 56.287 0.100 0.000 1.103 79 K CB 0.861 33.445 32.500 0.140 0.000 0.848 79 K HN -0.009 nan 8.250 nan 0.000 0.528 80 L N 0.933 122.202 121.223 0.078 0.000 2.322 80 L HA 0.378 4.694 4.340 -0.041 0.000 0.279 80 L C -0.968 175.874 176.870 -0.047 0.000 1.036 80 L CA -0.637 54.245 54.840 0.071 0.000 0.807 80 L CB 1.769 43.883 42.059 0.092 0.000 1.226 80 L HN -0.264 nan 8.230 nan 0.000 0.433 81 V N 5.809 125.653 119.914 -0.116 0.000 2.604 81 V HA 0.601 4.696 4.120 -0.041 0.000 0.305 81 V C -1.026 174.952 176.094 -0.193 0.000 1.043 81 V CA -0.547 61.566 62.300 -0.312 0.000 0.888 81 V CB 2.286 33.660 31.823 -0.748 0.000 0.995 81 V HN 0.530 nan 8.190 nan 0.000 0.429 82 V N 7.811 127.622 119.914 -0.173 0.000 2.370 82 V HA 0.483 4.579 4.120 -0.041 0.000 0.279 82 V C -0.074 175.912 176.094 -0.181 0.000 1.029 82 V CA -0.371 61.851 62.300 -0.130 0.000 0.870 82 V CB 1.336 33.127 31.823 -0.052 0.000 0.984 82 V HN 0.781 nan 8.190 nan 0.000 0.451 83 L N 6.026 127.106 121.223 -0.238 0.000 2.346 83 L HA 0.692 5.008 4.340 -0.041 0.000 0.276 83 L C -0.635 176.080 176.870 -0.258 0.000 1.006 83 L CA -0.497 54.235 54.840 -0.181 0.000 0.817 83 L CB 1.606 43.594 42.059 -0.118 0.000 1.272 83 L HN 0.436 nan 8.230 nan 0.000 0.421 84 K N 6.045 126.333 120.400 -0.187 0.000 2.292 84 K HA 0.450 4.746 4.320 -0.041 0.000 0.257 84 K C -1.062 175.425 176.600 -0.190 0.000 0.940 84 K CA -0.551 55.609 56.287 -0.212 0.000 0.811 84 K CB 2.163 34.559 32.500 -0.174 0.000 1.120 84 K HN 0.612 nan 8.250 nan 0.000 0.428 85 L N 2.713 123.814 121.223 -0.204 0.000 2.433 85 L HA 0.141 4.456 4.340 -0.041 0.000 0.275 85 L C 0.812 177.581 176.870 -0.168 0.000 1.128 85 L CA -0.056 54.677 54.840 -0.179 0.000 0.875 85 L CB -0.120 41.846 42.059 -0.155 0.000 1.171 85 L HN 0.601 nan 8.230 nan 0.000 0.463 86 N N 1.340 119.938 118.700 -0.170 0.000 2.377 86 N HA 0.140 4.856 4.740 -0.041 0.000 0.259 86 N C 1.124 176.547 175.510 -0.144 0.000 1.332 86 N CA 0.148 53.108 53.050 -0.148 0.000 0.877 86 N CB 0.863 39.274 38.487 -0.126 0.000 1.299 86 N HN 0.592 nan 8.380 nan 0.000 0.501 87 G N -1.138 107.572 108.800 -0.150 0.000 2.920 87 G HA2 0.209 4.144 3.960 -0.041 0.000 0.208 87 G HA3 0.209 4.144 3.960 -0.041 0.000 0.208 87 G C 0.569 175.382 174.900 -0.146 0.000 1.159 87 G CA 0.135 45.141 45.100 -0.157 0.000 0.784 87 G HN 0.299 nan 8.290 nan 0.000 0.535 88 G N -0.532 108.195 108.800 -0.121 0.000 2.441 88 G HA2 0.596 4.532 3.960 -0.041 0.000 0.334 88 G HA3 0.596 4.532 3.960 -0.041 0.000 0.334 88 G C -0.713 174.129 174.900 -0.097 0.000 1.161 88 G CA -0.755 44.282 45.100 -0.105 0.000 0.935 88 G HN 0.156 nan 8.290 nan 0.000 0.488 89 L N 0.256 121.431 121.223 -0.080 0.000 2.352 89 L HA 0.476 4.792 4.340 -0.041 0.000 0.269 89 L C 1.586 178.429 176.870 -0.045 0.000 1.034 89 L CA -0.893 53.912 54.840 -0.059 0.000 0.806 89 L CB 1.940 43.968 42.059 -0.051 0.000 1.244 89 L HN 0.673 nan 8.230 nan 0.000 0.447 90 G N -0.961 107.823 108.800 -0.026 0.000 3.234 90 G HA2 -0.075 3.860 3.960 -0.041 0.000 0.221 90 G HA3 -0.075 3.860 3.960 -0.041 0.000 0.221 90 G C 1.262 176.159 174.900 -0.004 0.000 1.229 90 G CA 0.568 45.662 45.100 -0.010 0.000 0.909 90 G HN 0.807 nan 8.290 nan 0.000 0.510 91 T N -2.537 112.011 114.554 -0.010 0.000 2.737 91 T HA -0.171 4.155 4.350 -0.041 0.000 0.265 91 T C 2.258 176.959 174.700 0.002 0.000 1.038 91 T CA 1.868 63.968 62.100 -0.001 0.000 1.144 91 T CB -0.672 68.194 68.868 -0.002 0.000 0.866 91 T HN 0.049 nan 8.240 nan 0.000 0.434 92 T N 1.889 116.440 114.554 -0.005 0.000 2.721 92 T HA 0.007 4.333 4.350 -0.041 0.000 0.268 92 T C 1.414 176.114 174.700 0.001 0.000 1.038 92 T CA 1.463 63.561 62.100 -0.004 0.000 1.145 92 T CB -0.475 68.385 68.868 -0.013 0.000 0.858 92 T HN 0.454 nan 8.240 nan 0.000 0.459 93 M N 0.265 119.865 119.600 0.000 0.000 2.655 93 M HA 0.316 4.771 4.480 -0.041 0.000 0.311 93 M C 1.199 177.514 176.300 0.024 0.000 1.229 93 M CA -0.156 55.148 55.300 0.006 0.000 0.972 93 M CB 0.569 33.166 32.600 -0.004 0.000 1.366 93 M HN 0.293 nan 8.290 nan 0.000 0.500 94 G N 1.069 109.883 108.800 0.024 0.000 2.305 94 G HA2 -0.246 3.689 3.960 -0.041 0.000 0.287 94 G HA3 -0.246 3.689 3.960 -0.041 0.000 0.287 94 G C -0.301 174.619 174.900 0.032 0.000 1.036 94 G CA -0.079 45.040 45.100 0.030 0.000 0.887 94 G HN 0.563 nan 8.290 nan 0.000 0.505 95 C N 0.260 119.576 119.300 0.026 0.000 2.563 95 C HA 0.831 5.266 4.460 -0.041 0.000 0.314 95 C C 0.842 175.843 174.990 0.018 0.000 1.199 95 C CA -0.123 58.912 59.018 0.028 0.000 1.564 95 C CB 1.310 29.071 27.740 0.035 0.000 2.173 95 C HN 0.806 nan 8.230 nan 0.000 0.485 96 T N 0.376 114.941 114.554 0.018 0.000 2.849 96 T HA 0.715 5.041 4.350 -0.041 0.000 0.284 96 T C 0.509 175.214 174.700 0.009 0.000 1.004 96 T CA 0.601 62.708 62.100 0.012 0.000 1.021 96 T CB 0.971 69.847 68.868 0.013 0.000 1.013 96 T HN 2.123 nan 8.240 nan 0.000 0.527 97 G N 1.511 110.312 108.800 0.002 0.000 2.782 97 G HA2 -0.050 3.886 3.960 -0.041 0.000 0.228 97 G HA3 -0.050 3.886 3.960 -0.041 0.000 0.228 97 G C -3.108 171.785 174.900 -0.011 0.000 1.372 97 G CA -0.921 44.178 45.100 -0.002 0.000 0.862 97 G HN 0.836 nan 8.290 nan 0.000 0.547 98 P HA 0.266 nan 4.420 nan 0.000 0.268 98 P C 0.772 178.060 177.300 -0.021 0.000 1.205 98 P CA -0.020 63.063 63.100 -0.029 0.000 0.771 98 P CB 0.837 32.525 31.700 -0.020 0.000 0.858 99 K N 2.257 122.621 120.400 -0.060 0.000 2.152 99 K HA -0.164 4.131 4.320 -0.041 0.000 0.206 99 K C 1.748 178.318 176.600 -0.050 0.000 1.048 99 K CA 1.985 58.225 56.287 -0.077 0.000 0.933 99 K CB -0.383 32.010 32.500 -0.180 0.000 0.721 99 K HN 0.505 nan 8.250 nan 0.000 0.447 100 S N -0.152 115.504 115.700 -0.074 0.000 2.469 100 S HA -0.097 4.349 4.470 -0.041 0.000 0.238 100 S C 1.638 176.374 174.600 0.227 0.000 0.998 100 S CA 0.934 59.151 58.200 0.027 0.000 0.957 100 S CB -0.303 62.883 63.200 -0.024 0.000 0.764 100 S HN 0.250 nan 8.310 nan 0.000 0.514 101 V N -1.531 118.475 119.914 0.153 0.000 3.542 101 V HA 0.489 4.585 4.120 -0.041 0.000 0.296 101 V C 0.436 176.607 176.094 0.128 0.000 1.364 101 V CA -0.738 61.643 62.300 0.136 0.000 1.118 101 V CB -0.977 30.896 31.823 0.082 0.000 0.972 101 V HN 0.421 nan 8.190 nan 0.000 0.430 102 I N 1.851 122.537 120.570 0.193 0.000 2.648 102 I HA 0.140 4.285 4.170 -0.041 0.000 0.284 102 I C 0.654 176.794 176.117 0.039 0.000 1.153 102 I CA 0.254 61.642 61.300 0.145 0.000 1.426 102 I CB 0.559 38.697 38.000 0.230 0.000 1.381 102 I HN 0.339 nan 8.210 nan 0.000 0.571 103 E N 4.392 124.578 120.200 -0.022 0.000 2.324 103 E HA 0.036 4.361 4.350 -0.041 0.000 0.271 103 E C 0.409 176.884 176.600 -0.209 0.000 1.028 103 E CA -0.122 56.218 56.400 -0.100 0.000 0.890 103 E CB 1.818 31.492 29.700 -0.043 0.000 1.004 103 E HN 0.478 nan 8.360 nan 0.000 0.431 104 V N 3.909 123.595 119.914 -0.381 0.000 2.908 104 V HA 0.171 4.266 4.120 -0.041 0.000 0.240 104 V C -0.090 175.821 176.094 -0.305 0.000 1.117 104 V CA 0.816 62.809 62.300 -0.512 0.000 1.133 104 V CB 0.509 31.648 31.823 -1.142 0.000 0.857 104 V HN 0.532 nan 8.190 nan 0.000 0.478 105 R N 0.150 120.505 120.500 -0.242 0.000 2.535 105 R HA 0.380 4.696 4.340 -0.041 0.000 0.274 105 R C -0.831 175.409 176.300 -0.100 0.000 1.090 105 R CA 0.162 56.167 56.100 -0.158 0.000 0.930 105 R CB 0.940 31.133 30.300 -0.178 0.000 1.223 105 R HN 0.206 nan 8.270 nan 0.000 0.441 106 D N 3.424 123.787 120.400 -0.063 0.000 2.837 106 D HA -0.164 4.451 4.640 -0.041 0.000 0.230 106 D C 0.680 176.961 176.300 -0.032 0.000 1.152 106 D CA 2.331 56.309 54.000 -0.037 0.000 0.736 106 D CB -1.109 39.672 40.800 -0.031 0.000 1.084 106 D HN 1.092 nan 8.370 nan 0.000 0.429 107 G N -1.490 107.288 108.800 -0.037 0.000 2.168 107 G HA2 -0.320 3.616 3.960 -0.041 0.000 0.263 107 G HA3 -0.320 3.616 3.960 -0.041 0.000 0.263 107 G C 0.240 175.122 174.900 -0.030 0.000 0.977 107 G CA 0.509 45.593 45.100 -0.026 0.000 0.659 107 G HN 0.517 nan 8.290 nan 0.000 0.533 108 L N 1.452 122.644 121.223 -0.051 0.000 2.317 108 L HA 0.623 4.939 4.340 -0.041 0.000 0.281 108 L C 1.295 178.111 176.870 -0.091 0.000 1.024 108 L CA -0.444 54.371 54.840 -0.043 0.000 0.810 108 L CB 1.693 43.732 42.059 -0.034 0.000 1.240 108 L HN 0.329 nan 8.230 nan 0.000 0.427 109 T N -1.977 112.555 114.554 -0.036 0.000 2.788 109 T HA 0.252 4.577 4.350 -0.041 0.000 0.280 109 T C 1.123 175.784 174.700 -0.064 0.000 0.984 109 T CA -0.231 61.840 62.100 -0.048 0.000 0.972 109 T CB 0.516 69.430 68.868 0.078 0.000 1.039 109 T HN 0.302 nan 8.240 nan 0.000 0.530 110 F N -0.055 119.886 119.950 -0.015 0.000 2.126 110 F HA 0.011 4.513 4.527 -0.042 0.000 0.299 110 F C 2.244 178.028 175.800 -0.027 0.000 1.096 110 F CA 0.866 58.846 58.000 -0.034 0.000 1.255 110 F CB -0.675 38.294 39.000 -0.052 0.000 0.997 110 F HN 0.351 nan 8.300 nan 0.000 0.479 111 L N 0.332 121.672 121.223 0.195 0.000 2.093 111 L HA -0.169 4.146 4.340 -0.041 0.000 0.208 111 L C 1.858 178.737 176.870 0.015 0.000 1.085 111 L CA 1.801 56.688 54.840 0.079 0.000 0.755 111 L CB -1.046 41.084 42.059 0.119 0.000 0.904 111 L HN -0.008 nan 8.230 nan 0.000 0.435 112 D N -0.376 120.099 120.400 0.126 0.000 2.104 112 D HA -0.216 4.399 4.640 -0.041 0.000 0.194 112 D C 2.295 178.619 176.300 0.040 0.000 0.994 112 D CA 1.767 55.852 54.000 0.142 0.000 0.830 112 D CB -0.206 40.678 40.800 0.141 0.000 0.959 112 D HN 0.377 nan 8.370 nan 0.000 0.452 113 L N 0.284 121.523 121.223 0.025 0.000 2.093 113 L HA -0.080 4.236 4.340 -0.041 0.000 0.208 113 L C 2.585 179.473 176.870 0.030 0.000 1.085 113 L CA 0.523 55.378 54.840 0.026 0.000 0.755 113 L CB -0.298 41.769 42.059 0.013 0.000 0.904 113 L HN -0.015 nan 8.230 nan 0.000 0.435 114 I N -0.724 119.854 120.570 0.012 0.000 2.226 114 I HA -0.262 3.883 4.170 -0.041 0.000 0.245 114 I C 2.462 178.547 176.117 -0.054 0.000 1.100 114 I CA 1.044 62.340 61.300 -0.007 0.000 1.374 114 I CB -0.194 37.789 38.000 -0.029 0.000 1.057 114 I HN -0.006 nan 8.210 nan 0.000 0.413 115 V N 1.007 120.839 119.914 -0.136 0.000 2.295 115 V HA -0.281 3.815 4.120 -0.041 0.000 0.246 115 V C 2.299 178.356 176.094 -0.062 0.000 1.049 115 V CA 1.921 64.107 62.300 -0.190 0.000 1.024 115 V CB -0.373 31.162 31.823 -0.481 0.000 0.648 115 V HN 0.311 nan 8.190 nan 0.000 0.447 116 I N -0.297 120.265 120.570 -0.015 0.000 2.163 116 I HA -0.370 3.775 4.170 -0.041 0.000 0.243 116 I C 2.681 178.818 176.117 0.033 0.000 1.085 116 I CA 1.811 63.126 61.300 0.025 0.000 1.347 116 I CB -0.455 37.571 38.000 0.043 0.000 1.044 116 I HN 0.370 nan 8.210 nan 0.000 0.408 117 Q N 0.472 120.298 119.800 0.043 0.000 2.061 117 Q HA -0.209 4.106 4.340 -0.041 0.000 0.204 117 Q C 2.313 178.339 176.000 0.044 0.000 0.984 117 Q CA 1.752 57.588 55.803 0.055 0.000 0.846 117 Q CB -0.183 28.601 28.738 0.075 0.000 0.902 117 Q HN 0.550 nan 8.270 nan 0.000 0.421 118 I N 0.483 121.070 120.570 0.028 0.000 2.286 118 I HA -0.219 3.927 4.170 -0.041 0.000 0.245 118 I C 2.048 178.186 176.117 0.036 0.000 1.104 118 I CA 0.958 62.276 61.300 0.031 0.000 1.397 118 I CB -0.247 37.760 38.000 0.011 0.000 1.072 118 I HN 0.213 nan 8.210 nan 0.000 0.417 119 E N 1.030 121.245 120.200 0.024 0.000 2.070 119 E HA -0.251 4.074 4.350 -0.041 0.000 0.197 119 E C 1.831 178.450 176.600 0.031 0.000 1.004 119 E CA 1.489 57.907 56.400 0.030 0.000 0.805 119 E CB -0.226 29.491 29.700 0.029 0.000 0.744 119 E HN 0.475 nan 8.360 nan 0.000 0.451 120 N N 0.639 119.357 118.700 0.030 0.000 2.188 120 N HA -0.109 4.607 4.740 -0.041 0.000 0.184 120 N C 1.902 177.424 175.510 0.021 0.000 1.018 120 N CA 0.712 53.772 53.050 0.018 0.000 0.858 120 N CB -0.236 38.264 38.487 0.021 0.000 0.989 120 N HN 0.145 nan 8.380 nan 0.000 0.426 121 L N 0.711 121.976 121.223 0.070 0.000 2.017 121 L HA -0.149 4.167 4.340 -0.041 0.000 0.208 121 L C 1.749 178.716 176.870 0.162 0.000 1.073 121 L CA 1.019 55.954 54.840 0.157 0.000 0.745 121 L CB -0.390 41.762 42.059 0.155 0.000 0.894 121 L HN 0.149 nan 8.230 nan 0.000 0.432 122 N N 0.053 118.813 118.700 0.099 0.000 2.142 122 N HA -0.195 4.521 4.740 -0.041 0.000 0.186 122 N C 1.634 177.178 175.510 0.056 0.000 1.023 122 N CA 1.372 54.475 53.050 0.088 0.000 0.852 122 N CB -0.616 37.911 38.487 0.067 0.000 0.998 122 N HN 0.292 nan 8.380 nan 0.000 0.424 123 N N 1.348 120.060 118.700 0.021 0.000 2.084 123 N HA -0.161 4.555 4.740 -0.041 0.000 0.190 123 N C 1.521 176.992 175.510 -0.065 0.000 1.030 123 N CA 1.395 54.438 53.050 -0.012 0.000 0.849 123 N CB -0.100 38.378 38.487 -0.015 0.000 1.012 123 N HN 0.194 nan 8.380 nan 0.000 0.423 124 K N -1.722 118.591 120.400 -0.145 0.000 2.097 124 K HA -0.114 4.182 4.320 -0.041 0.000 0.205 124 K C 0.760 177.083 176.600 -0.462 0.000 1.050 124 K CA 1.329 57.390 56.287 -0.376 0.000 0.938 124 K CB -0.082 32.063 32.500 -0.592 0.000 0.718 124 K HN 0.315 nan 8.250 nan 0.000 0.442 125 Y N -1.593 118.713 120.300 0.009 0.000 2.453 125 Y HA 0.293 4.845 4.550 0.003 0.000 0.247 125 Y C 1.150 177.057 175.900 0.012 0.000 1.124 125 Y CA 0.029 58.133 58.100 0.008 0.000 1.243 125 Y CB 1.378 39.842 38.460 0.006 0.000 1.213 125 Y HN 0.227 nan 8.280 nan 0.000 0.523 126 G N 0.418 109.294 108.800 0.126 0.000 2.148 126 G HA2 -0.325 3.611 3.960 -0.041 0.000 0.254 126 G HA3 -0.325 3.611 3.960 -0.041 0.000 0.254 126 G C 0.439 175.394 174.900 0.093 0.000 0.981 126 G CA 0.105 45.259 45.100 0.089 0.000 0.670 126 G HN 0.487 nan 8.290 nan 0.000 0.528 127 C N -1.289 118.080 119.300 0.116 0.000 2.403 127 C HA 0.852 5.288 4.460 -0.041 0.000 0.361 127 C C 0.650 175.688 174.990 0.080 0.000 1.274 127 C CA -1.166 57.906 59.018 0.090 0.000 2.433 127 C CB 1.316 29.107 27.740 0.085 0.000 2.323 127 C HN 0.372 nan 8.230 nan 0.000 0.614 128 K N 1.101 121.544 120.400 0.071 0.000 2.877 128 K HA 0.413 4.708 4.320 -0.041 0.000 0.176 128 K C -1.081 175.560 176.600 0.069 0.000 1.075 128 K CA -0.192 56.139 56.287 0.074 0.000 0.939 128 K CB 1.214 33.761 32.500 0.080 0.000 1.237 128 K HN 0.552 nan 8.250 nan 0.000 0.607 129 V N 4.132 124.080 119.914 0.057 0.000 2.479 129 V HA 0.108 4.204 4.120 -0.041 0.000 0.281 129 V C -1.729 174.382 176.094 0.028 0.000 1.031 129 V CA -1.173 61.145 62.300 0.029 0.000 1.038 129 V CB 0.262 32.103 31.823 0.030 0.000 0.981 129 V HN 0.444 nan 8.190 nan 0.000 0.478 130 P HA 0.422 nan 4.420 nan 0.000 0.281 130 P C -1.076 176.208 177.300 -0.027 0.000 1.264 130 P CA -0.767 62.359 63.100 0.044 0.000 0.824 130 P CB 1.695 33.452 31.700 0.095 0.000 1.092 131 L N 1.988 123.247 121.223 0.060 0.000 2.322 131 L HA 0.653 4.968 4.340 -0.041 0.000 0.281 131 L C -1.108 175.836 176.870 0.123 0.000 1.014 131 L CA -0.748 54.104 54.840 0.021 0.000 0.815 131 L CB 1.654 43.708 42.059 -0.010 0.000 1.247 131 L HN 0.175 nan 8.230 nan 0.000 0.421 132 V N 6.507 126.471 119.914 0.083 0.000 2.656 132 V HA 0.579 4.675 4.120 -0.041 0.000 0.307 132 V C -1.084 175.082 176.094 0.120 0.000 1.051 132 V CA -0.585 61.852 62.300 0.228 0.000 0.893 132 V CB 2.051 34.109 31.823 0.392 0.000 0.999 132 V HN 0.733 nan 8.190 nan 0.000 0.426 133 L N 6.830 128.114 121.223 0.103 0.000 2.296 133 L HA 0.572 4.888 4.340 -0.041 0.000 0.286 133 L C -0.046 176.686 176.870 -0.230 0.000 1.023 133 L CA -0.402 54.414 54.840 -0.040 0.000 0.812 133 L CB 1.706 43.757 42.059 -0.013 0.000 1.223 133 L HN 0.679 nan 8.230 nan 0.000 0.421 134 M N 4.667 124.033 119.600 -0.390 0.000 2.094 134 M HA 0.279 4.735 4.480 -0.041 0.000 0.348 134 M C -0.756 175.249 176.300 -0.492 0.000 1.267 134 M CA -0.202 54.594 55.300 -0.840 0.000 1.125 134 M CB 0.126 32.331 32.600 -0.658 0.000 1.527 134 M HN 0.560 nan 8.290 nan 0.000 0.447 135 N N 2.014 120.442 118.700 -0.454 0.000 2.491 135 N HA 0.548 5.263 4.740 -0.041 0.000 0.279 135 N C -0.721 174.631 175.510 -0.263 0.000 1.236 135 N CA -0.465 52.450 53.050 -0.225 0.000 0.982 135 N CB 1.537 40.035 38.487 0.017 0.000 1.194 135 N HN 0.736 nan 8.380 nan 0.000 0.582 136 S N -1.154 114.431 115.700 -0.193 0.000 2.709 136 S HA 0.412 4.858 4.470 -0.041 0.000 0.302 136 S C 0.732 175.236 174.600 -0.160 0.000 1.127 136 S CA -0.799 57.275 58.200 -0.210 0.000 0.905 136 S CB 0.425 63.451 63.200 -0.291 0.000 1.151 136 S HN 0.507 nan 8.310 nan 0.000 0.510 137 F N 0.874 120.758 119.950 -0.111 0.000 2.408 137 F HA 0.157 4.660 4.527 -0.040 0.000 0.300 137 F C 1.421 177.208 175.800 -0.022 0.000 1.090 137 F CA 0.740 58.695 58.000 -0.075 0.000 1.427 137 F CB -0.814 38.111 39.000 -0.125 0.000 1.070 137 F HN 0.406 nan 8.300 nan 0.000 0.549 138 N N 0.408 118.725 118.700 -0.637 0.000 2.416 138 N HA -0.048 4.667 4.740 -0.041 0.000 0.177 138 N C 1.675 177.089 175.510 -0.160 0.000 1.036 138 N CA 1.681 54.502 53.050 -0.383 0.000 0.901 138 N CB -0.186 38.019 38.487 -0.469 0.000 0.976 138 N HN 0.611 nan 8.380 nan 0.000 0.444 139 T N -4.065 110.416 114.554 -0.122 0.000 3.004 139 T HA 0.117 4.442 4.350 -0.041 0.000 0.266 139 T C 1.452 176.173 174.700 0.035 0.000 0.986 139 T CA -0.074 61.997 62.100 -0.048 0.000 0.902 139 T CB 0.019 68.843 68.868 -0.073 0.000 1.118 139 T HN -0.018 nan 8.240 nan 0.000 0.522 140 H N 2.254 121.289 119.070 -0.059 0.000 2.353 140 H HA 0.023 4.555 4.556 -0.041 0.000 0.300 140 H C 1.497 176.836 175.328 0.019 0.000 1.090 140 H CA 2.013 58.047 56.048 -0.023 0.000 1.327 140 H CB -0.296 29.448 29.762 -0.029 0.000 1.383 140 H HN 0.282 nan 8.280 nan 0.000 0.508 141 D N -0.055 120.345 120.400 -0.000 0.000 2.117 141 D HA -0.117 4.498 4.640 -0.041 0.000 0.198 141 D C 1.748 178.045 176.300 -0.006 0.000 0.982 141 D CA 1.186 55.162 54.000 -0.040 0.000 0.828 141 D CB -0.259 40.535 40.800 -0.010 0.000 0.967 141 D HN 0.434 nan 8.370 nan 0.000 0.464 142 D N -0.094 120.308 120.400 0.004 0.000 2.097 142 D HA -0.085 4.531 4.640 -0.041 0.000 0.195 142 D C 2.007 178.314 176.300 0.010 0.000 0.989 142 D CA 1.148 55.152 54.000 0.007 0.000 0.827 142 D CB -0.504 40.298 40.800 0.004 0.000 0.966 142 D HN 0.139 nan 8.370 nan 0.000 0.456 143 T N -0.337 114.225 114.554 0.013 0.000 2.708 143 T HA -0.196 4.130 4.350 -0.041 0.000 0.266 143 T C 1.767 176.477 174.700 0.016 0.000 1.037 143 T CA 1.570 63.684 62.100 0.023 0.000 1.146 143 T CB -0.481 68.408 68.868 0.034 0.000 0.865 143 T HN 0.300 nan 8.240 nan 0.000 0.435 144 H N 1.989 120.984 119.070 -0.125 0.000 2.352 144 H HA -0.088 4.443 4.556 -0.040 0.000 0.299 144 H C 2.206 177.487 175.328 -0.079 0.000 1.097 144 H CA 1.997 57.961 56.048 -0.141 0.000 1.311 144 H CB -0.000 29.596 29.762 -0.276 0.000 1.377 144 H HN 0.461 nan 8.280 nan 0.000 0.504 145 K N -0.127 120.275 120.400 0.004 0.000 2.155 145 K HA -0.071 4.225 4.320 -0.041 0.000 0.203 145 K C 1.856 178.409 176.600 -0.078 0.000 1.052 145 K CA 1.421 57.682 56.287 -0.042 0.000 0.948 145 K CB 0.085 32.585 32.500 -0.000 0.000 0.728 145 K HN 0.236 nan 8.250 nan 0.000 0.448 146 I N 2.765 123.305 120.570 -0.050 0.000 2.252 146 I HA -0.185 3.961 4.170 -0.041 0.000 0.245 146 I C 2.550 178.621 176.117 -0.076 0.000 1.102 146 I CA 1.218 62.487 61.300 -0.052 0.000 1.385 146 I CB -0.712 37.293 38.000 0.008 0.000 1.064 146 I HN 0.186 nan 8.210 nan 0.000 0.414 147 V N -1.347 118.558 119.914 -0.014 0.000 3.141 147 V HA -0.123 3.972 4.120 -0.041 0.000 0.265 147 V C 2.103 178.194 176.094 -0.005 0.000 1.126 147 V CA 1.368 63.739 62.300 0.118 0.000 1.141 147 V CB -1.041 30.852 31.823 0.117 0.000 0.743 147 V HN 0.415 nan 8.190 nan 0.000 0.492 148 E N 2.019 122.138 120.200 -0.135 0.000 2.333 148 E HA -0.261 4.065 4.350 -0.041 0.000 0.198 148 E C 2.147 178.644 176.600 -0.171 0.000 1.007 148 E CA 1.361 57.677 56.400 -0.140 0.000 0.845 148 E CB -0.091 29.523 29.700 -0.144 0.000 0.766 148 E HN 0.911 nan 8.360 nan 0.000 0.507 149 K N -0.483 119.724 120.400 -0.322 0.000 2.283 149 K HA -0.163 4.132 4.320 -0.041 0.000 0.202 149 K C 0.576 176.913 176.600 -0.437 0.000 1.048 149 K CA 1.204 57.228 56.287 -0.437 0.000 0.948 149 K CB -0.183 31.964 32.500 -0.589 0.000 0.742 149 K HN 0.184 nan 8.250 nan 0.000 0.458 150 Y N 1.598 121.881 120.300 -0.028 0.000 2.532 150 Y HA 0.196 4.722 4.550 -0.040 0.000 0.283 150 Y C 1.680 177.568 175.900 -0.019 0.000 1.181 150 Y CA -0.208 57.882 58.100 -0.016 0.000 1.256 150 Y CB 0.089 38.544 38.460 -0.009 0.000 1.112 150 Y HN 0.017 nan 8.280 nan 0.000 0.521 151 T N 0.128 114.709 114.554 0.044 0.000 2.699 151 T HA -0.190 4.135 4.350 -0.041 0.000 0.268 151 T C 1.493 176.214 174.700 0.035 0.000 1.036 151 T CA 1.774 63.888 62.100 0.023 0.000 1.147 151 T CB -0.146 68.713 68.868 -0.016 0.000 0.862 151 T HN 0.322 nan 8.240 nan 0.000 0.446 152 N N 0.923 119.645 118.700 0.036 0.000 2.268 152 N HA 0.210 4.926 4.740 -0.041 0.000 0.204 152 N C -0.089 175.454 175.510 0.056 0.000 1.124 152 N CA -0.031 53.041 53.050 0.036 0.000 0.838 152 N CB 0.260 38.759 38.487 0.021 0.000 0.994 152 N HN 0.207 nan 8.380 nan 0.000 0.489 153 S N 0.714 116.467 115.700 0.089 0.000 2.593 153 S HA 0.056 4.502 4.470 -0.041 0.000 0.269 153 S C 0.852 175.493 174.600 0.068 0.000 1.334 153 S CA -0.397 57.862 58.200 0.098 0.000 1.015 153 S CB 0.671 63.965 63.200 0.156 0.000 0.912 153 S HN 0.216 nan 8.310 nan 0.000 0.541 154 N N 1.512 120.246 118.700 0.057 0.000 3.091 154 N HA 0.247 4.962 4.740 -0.041 0.000 0.301 154 N C -1.105 174.433 175.510 0.047 0.000 1.325 154 N CA -0.082 52.996 53.050 0.048 0.000 1.143 154 N CB -0.254 38.257 38.487 0.040 0.000 1.450 154 N HN 0.339 nan 8.380 nan 0.000 0.542 155 V N 0.132 120.077 119.914 0.051 0.000 2.903 155 V HA 0.241 4.336 4.120 -0.041 0.000 0.289 155 V C -1.749 174.385 176.094 0.067 0.000 1.355 155 V CA -0.987 61.344 62.300 0.052 0.000 0.953 155 V CB 1.786 33.621 31.823 0.021 0.000 1.102 155 V HN 0.077 nan 8.190 nan 0.000 0.435 156 D N 6.236 126.697 120.400 0.102 0.000 2.348 156 D HA 0.457 5.072 4.640 -0.041 0.000 0.253 156 D C -0.089 176.304 176.300 0.155 0.000 1.161 156 D CA 0.536 54.605 54.000 0.114 0.000 0.876 156 D CB 1.451 42.364 40.800 0.188 0.000 1.160 156 D HN 0.558 nan 8.370 nan 0.000 0.459 157 I N 3.150 123.760 120.570 0.067 0.000 2.362 157 I HA 0.161 4.307 4.170 -0.041 0.000 0.289 157 I C 0.406 176.551 176.117 0.047 0.000 0.994 157 I CA -0.640 60.721 61.300 0.101 0.000 1.158 157 I CB 1.140 39.172 38.000 0.054 0.000 1.315 157 I HN 0.166 nan 8.210 nan 0.000 0.451 158 H N 3.967 123.145 119.070 0.180 0.000 2.499 158 H HA 0.538 5.069 4.556 -0.042 0.000 0.340 158 H C -0.281 175.187 175.328 0.234 0.000 1.148 158 H CA -0.449 55.736 56.048 0.228 0.000 1.215 158 H CB 2.372 32.349 29.762 0.359 0.000 1.529 158 H HN 0.572 nan 8.280 nan 0.000 0.510 159 T N -0.081 114.685 114.554 0.354 0.000 2.906 159 T HA 0.643 4.968 4.350 -0.041 0.000 0.295 159 T C -0.687 174.282 174.700 0.449 0.000 1.061 159 T CA -0.907 61.392 62.100 0.331 0.000 1.000 159 T CB 1.699 70.747 68.868 0.301 0.000 1.103 159 T HN 0.518 nan 8.240 nan 0.000 0.486 160 F N -0.663 119.384 119.950 0.162 0.000 2.668 160 F HA 0.737 5.239 4.527 -0.042 0.000 0.309 160 F C -1.167 174.538 175.800 -0.159 0.000 1.117 160 F CA -1.268 56.754 58.000 0.037 0.000 0.951 160 F CB 1.347 40.361 39.000 0.022 0.000 1.323 160 F HN 0.575 nan 8.300 nan 0.000 0.451 161 N N 2.123 120.660 118.700 -0.272 0.000 2.438 161 N HA 0.220 4.936 4.740 -0.041 0.000 0.282 161 N C -0.742 174.684 175.510 -0.141 0.000 1.037 161 N CA -0.423 52.357 53.050 -0.451 0.000 0.942 161 N CB 1.534 39.674 38.487 -0.579 0.000 1.136 161 N HN 0.921 nan 8.380 nan 0.000 0.481 162 Q N 1.299 120.982 119.800 -0.194 0.000 2.544 162 Q HA 0.328 4.644 4.340 -0.041 0.000 0.194 162 Q C -0.267 175.681 176.000 -0.086 0.000 1.104 162 Q CA -0.511 55.250 55.803 -0.069 0.000 1.131 162 Q CB 0.149 28.813 28.738 -0.124 0.000 1.210 162 Q HN 0.380 nan 8.270 nan 0.000 0.639 163 S N 0.188 115.807 115.700 -0.135 0.000 2.573 163 S HA 0.108 4.554 4.470 -0.041 0.000 0.277 163 S C -0.308 174.136 174.600 -0.261 0.000 1.346 163 S CA -0.426 57.646 58.200 -0.214 0.000 1.034 163 S CB 0.384 63.321 63.200 -0.440 0.000 0.879 163 S HN 0.483 nan 8.310 nan 0.000 0.528 164 K N 2.169 122.458 120.400 -0.185 0.000 2.483 164 K HA 0.359 4.655 4.320 -0.041 0.000 0.256 164 K C -1.829 174.754 176.600 -0.028 0.000 0.961 164 K CA -0.461 55.712 56.287 -0.191 0.000 0.873 164 K CB 0.459 32.718 32.500 -0.400 0.000 1.107 164 K HN 0.481 nan 8.250 nan 0.000 0.432 165 Y N 3.029 123.149 120.300 -0.300 0.000 2.487 165 Y HA 0.414 4.940 4.550 -0.040 0.000 0.337 165 Y C -2.215 173.588 175.900 -0.161 0.000 1.076 165 Y CA -3.189 54.686 58.100 -0.376 0.000 1.115 165 Y CB 1.338 39.439 38.460 -0.598 0.000 1.235 165 Y HN 0.511 nan 8.280 nan 0.000 0.468 166 P HA 0.208 nan 4.420 nan 0.000 0.282 166 P C -0.466 176.864 177.300 0.050 0.000 1.262 166 P CA -0.335 62.582 63.100 -0.304 0.000 0.773 166 P CB 0.801 32.140 31.700 -0.601 0.000 0.879 167 R N 1.597 122.212 120.500 0.193 0.000 2.638 167 R HA 0.195 4.511 4.340 -0.041 0.000 0.268 167 R C -0.049 176.261 176.300 0.017 0.000 1.006 167 R CA 0.039 56.242 56.100 0.171 0.000 1.088 167 R CB 0.084 30.515 30.300 0.218 0.000 0.950 167 R HN 0.323 nan 8.270 nan 0.000 0.419 168 V N 4.117 123.982 119.914 -0.082 0.000 2.417 168 V HA 0.150 4.245 4.120 -0.041 0.000 0.291 168 V C 0.047 175.976 176.094 -0.275 0.000 1.024 168 V CA -0.806 61.371 62.300 -0.204 0.000 0.861 168 V CB 1.903 33.498 31.823 -0.379 0.000 0.985 168 V HN 0.462 nan 8.190 nan 0.000 0.436 169 V N 5.077 124.832 119.914 -0.266 0.000 2.485 169 V HA 0.133 4.228 4.120 -0.041 0.000 0.287 169 V C 1.495 177.472 176.094 -0.195 0.000 1.022 169 V CA 0.819 62.937 62.300 -0.303 0.000 1.067 169 V CB 0.758 32.419 31.823 -0.271 0.000 0.967 169 V HN 1.105 nan 8.190 nan 0.000 0.479 170 A N 4.462 127.184 122.820 -0.164 0.000 1.902 170 A HA -0.172 4.124 4.320 -0.041 0.000 0.217 170 A C 1.905 179.528 177.584 0.066 0.000 1.181 170 A CA 1.751 53.767 52.037 -0.035 0.000 0.623 170 A CB -0.350 18.622 19.000 -0.046 0.000 0.818 170 A HN 0.965 nan 8.150 nan 0.000 0.443 171 D N -0.075 120.331 120.400 0.010 0.000 2.110 171 D HA -0.142 4.474 4.640 -0.041 0.000 0.202 171 D C 1.520 177.872 176.300 0.087 0.000 0.975 171 D CA 1.539 55.564 54.000 0.042 0.000 0.839 171 D CB -0.986 39.815 40.800 0.001 0.000 0.996 171 D HN 0.596 nan 8.370 nan 0.000 0.464 172 E N -0.911 119.327 120.200 0.064 0.000 2.285 172 E HA 0.041 4.367 4.350 -0.041 0.000 0.194 172 E C -0.057 176.661 176.600 0.197 0.000 0.997 172 E CA -0.179 56.275 56.400 0.090 0.000 0.845 172 E CB -0.349 29.377 29.700 0.043 0.000 0.782 172 E HN 0.172 nan 8.360 nan 0.000 0.491 173 F N 0.486 120.438 119.950 0.003 0.000 2.905 173 F HA -0.229 4.273 4.527 -0.041 0.000 0.291 173 F C -0.483 175.343 175.800 0.043 0.000 1.002 173 F CA 0.095 58.112 58.000 0.028 0.000 0.978 173 F CB -0.648 38.378 39.000 0.043 0.000 1.036 173 F HN -0.095 nan 8.300 nan 0.000 0.820 174 V N -0.714 119.166 119.914 -0.057 0.000 3.040 174 V HA 0.847 4.943 4.120 -0.041 0.000 0.312 174 V C -2.576 173.478 176.094 -0.067 0.000 1.115 174 V CA -2.621 59.671 62.300 -0.013 0.000 0.998 174 V CB 2.097 33.940 31.823 0.033 0.000 1.042 174 V HN -0.009 nan 8.190 nan 0.000 0.433 175 P HA 0.083 nan 4.420 nan 0.000 0.267 175 P C -0.186 177.102 177.300 -0.021 0.000 1.205 175 P CA 0.158 63.217 63.100 -0.068 0.000 0.765 175 P CB 0.363 32.002 31.700 -0.101 0.000 0.828 176 W N 7.117 128.257 121.300 -0.267 0.000 2.338 176 W HA -0.093 4.543 4.660 -0.041 0.000 0.304 176 W C -1.214 175.120 176.519 -0.308 0.000 1.212 176 W CA 1.342 58.532 57.345 -0.259 0.000 1.264 176 W CB -2.350 26.959 29.460 -0.251 0.000 1.142 176 W HN 0.486 nan 8.180 nan 0.000 0.512 177 P HA -0.124 nan 4.420 nan 0.000 0.220 177 P C 1.847 179.020 177.300 -0.212 0.000 1.148 177 P CA 2.374 65.192 63.100 -0.469 0.000 0.803 177 P CB -0.140 31.070 31.700 -0.816 0.000 0.782 178 S N -0.514 115.107 115.700 -0.131 0.000 2.442 178 S HA -0.094 4.352 4.470 -0.041 0.000 0.236 178 S C 1.476 176.067 174.600 -0.016 0.000 1.007 178 S CA 1.132 59.304 58.200 -0.046 0.000 0.965 178 S CB -0.531 62.659 63.200 -0.016 0.000 0.773 178 S HN 0.331 nan 8.310 nan 0.000 0.504 179 K N 0.145 120.550 120.400 0.009 0.000 2.444 179 K HA 0.208 4.503 4.320 -0.041 0.000 0.193 179 K C 1.104 177.697 176.600 -0.012 0.000 1.024 179 K CA 0.461 56.776 56.287 0.047 0.000 1.077 179 K CB 0.391 32.991 32.500 0.166 0.000 0.833 179 K HN 0.404 nan 8.250 nan 0.000 0.517 180 G N 2.047 110.793 108.800 -0.091 0.000 2.168 180 G HA2 -0.217 3.719 3.960 -0.041 0.000 0.197 180 G HA3 -0.217 3.719 3.960 -0.041 0.000 0.197 180 G C -0.097 174.661 174.900 -0.238 0.000 0.997 180 G CA -0.400 44.627 45.100 -0.122 0.000 0.658 180 G HN 0.126 nan 8.290 nan 0.000 0.513 181 K N 2.136 122.270 120.400 -0.442 0.000 2.187 181 K HA 0.532 4.827 4.320 -0.041 0.000 0.242 181 K C 1.649 177.916 176.600 -0.555 0.000 1.179 181 K CA 0.553 56.404 56.287 -0.726 0.000 1.097 181 K CB -0.173 31.296 32.500 -1.718 0.000 1.634 181 K HN 0.304 nan 8.250 nan 0.000 0.335 182 T N -1.586 112.813 114.554 -0.259 0.000 3.022 182 T HA 0.004 4.330 4.350 -0.041 0.000 0.250 182 T C 0.589 175.392 174.700 0.170 0.000 1.060 182 T CA -0.168 61.934 62.100 0.003 0.000 1.013 182 T CB -0.407 68.497 68.868 0.060 0.000 0.982 182 T HN 0.529 nan 8.240 nan 0.000 0.508 183 D N 2.562 122.960 120.400 -0.004 0.000 2.349 183 D HA 0.003 4.619 4.640 -0.041 0.000 0.239 183 D C 1.530 177.919 176.300 0.148 0.000 1.315 183 D CA -0.318 53.707 54.000 0.042 0.000 0.937 183 D CB 0.683 41.470 40.800 -0.022 0.000 1.133 183 D HN 0.388 nan 8.370 nan 0.000 0.489 184 K N -0.514 119.980 120.400 0.156 0.000 2.113 184 K HA -0.231 4.064 4.320 -0.041 0.000 0.208 184 K C 1.256 178.061 176.600 0.342 0.000 1.047 184 K CA 1.408 57.868 56.287 0.288 0.000 0.928 184 K CB -0.310 32.351 32.500 0.268 0.000 0.716 184 K HN 0.369 nan 8.250 nan 0.000 0.446 185 E N 0.563 120.848 120.200 0.141 0.000 2.478 185 E HA -0.052 4.273 4.350 -0.041 0.000 0.198 185 E C 1.867 178.458 176.600 -0.015 0.000 1.046 185 E CA 0.928 57.389 56.400 0.102 0.000 0.870 185 E CB 0.207 29.921 29.700 0.024 0.000 0.818 185 E HN 0.662 nan 8.360 nan 0.000 0.527 186 G N 0.024 108.681 108.800 -0.238 0.000 2.920 186 G HA2 0.012 3.948 3.960 -0.041 0.000 0.208 186 G HA3 0.012 3.948 3.960 -0.041 0.000 0.208 186 G C -0.095 174.483 174.900 -0.536 0.000 1.159 186 G CA -0.167 44.571 45.100 -0.604 0.000 0.784 186 G HN 0.027 nan 8.290 nan 0.000 0.535 187 W N -1.012 120.340 121.300 0.087 0.000 3.017 187 W HA 0.698 5.334 4.660 -0.041 0.000 0.341 187 W C -0.758 176.025 176.519 0.439 0.000 1.180 187 W CA -1.479 55.915 57.345 0.081 0.000 1.097 187 W CB 0.937 30.151 29.460 -0.410 0.000 1.468 187 W HN 0.091 nan 8.180 nan 0.000 0.584 188 Y N -1.561 119.064 120.300 0.541 0.000 2.592 188 Y HA 0.672 5.198 4.550 -0.041 0.000 0.334 188 Y C -3.093 173.053 175.900 0.410 0.000 1.136 188 Y CA -3.195 55.190 58.100 0.475 0.000 1.042 188 Y CB 1.448 40.057 38.460 0.249 0.000 1.325 188 Y HN 0.089 nan 8.280 nan 0.000 0.457 189 P HA 0.237 nan 4.420 nan 0.000 0.293 189 P C -2.607 174.682 177.300 -0.018 0.000 1.300 189 P CA -1.879 61.193 63.100 -0.048 0.000 0.792 189 P CB 1.492 33.154 31.700 -0.062 0.000 0.925 190 P HA 0.133 nan 4.420 nan 0.000 0.228 190 P C 0.652 177.974 177.300 0.037 0.000 1.748 190 P CA 0.584 63.704 63.100 0.033 0.000 0.909 190 P CB -0.631 30.943 31.700 -0.210 0.000 1.882 191 G N 2.457 111.257 108.800 -0.000 0.000 2.829 191 G HA2 -0.254 3.681 3.960 -0.041 0.000 0.628 191 G HA3 -0.254 3.681 3.960 -0.041 0.000 0.628 191 G C 0.387 175.206 174.900 -0.135 0.000 1.412 191 G CA -0.002 45.020 45.100 -0.130 0.000 0.864 191 G HN 0.555 nan 8.290 nan 0.000 0.544 192 H N -0.889 118.182 119.070 0.001 0.000 2.555 192 H HA 0.293 4.825 4.556 -0.040 0.000 0.269 192 H C 2.385 177.686 175.328 -0.045 0.000 0.988 192 H CA 1.593 57.613 56.048 -0.046 0.000 1.178 192 H CB -0.481 29.245 29.762 -0.060 0.000 1.373 192 H HN 0.913 nan 8.280 nan 0.000 0.588 193 G N 0.547 109.433 108.800 0.144 0.000 2.484 193 G HA2 -0.278 3.658 3.960 -0.041 0.000 0.218 193 G HA3 -0.278 3.658 3.960 -0.041 0.000 0.218 193 G C 1.272 176.265 174.900 0.156 0.000 1.130 193 G CA 0.722 45.957 45.100 0.224 0.000 0.784 193 G HN 0.502 nan 8.290 nan 0.000 0.543 194 D N -0.092 120.349 120.400 0.067 0.000 2.351 194 D HA -0.095 4.520 4.640 -0.041 0.000 0.216 194 D C 2.326 178.631 176.300 0.009 0.000 0.968 194 D CA 0.602 54.623 54.000 0.036 0.000 0.899 194 D CB -0.046 40.719 40.800 -0.059 0.000 0.907 194 D HN 0.065 nan 8.370 nan 0.000 0.514 195 V N -0.316 119.533 119.914 -0.108 0.000 2.317 195 V HA -0.302 3.794 4.120 -0.041 0.000 0.251 195 V C 1.686 177.668 176.094 -0.186 0.000 1.065 195 V CA 1.814 64.005 62.300 -0.182 0.000 1.049 195 V CB -0.543 31.041 31.823 -0.398 0.000 0.651 195 V HN 0.181 nan 8.190 nan 0.000 0.450 196 F N 1.110 121.162 119.950 0.169 0.000 2.060 196 F HA 0.027 4.529 4.527 -0.042 0.000 0.295 196 F C 0.321 176.184 175.800 0.104 0.000 1.120 196 F CA 1.714 59.807 58.000 0.155 0.000 1.205 196 F CB -2.587 36.545 39.000 0.221 0.000 0.986 196 F HN 0.263 nan 8.300 nan 0.000 0.470 197 P HA -0.137 nan 4.420 nan 0.000 0.217 197 P C 1.394 178.753 177.300 0.098 0.000 1.150 197 P CA 2.198 65.391 63.100 0.156 0.000 0.832 197 P CB -0.220 31.574 31.700 0.157 0.000 0.787 198 A N 0.047 122.932 122.820 0.108 0.000 1.930 198 A HA -0.106 4.190 4.320 -0.041 0.000 0.217 198 A C 2.450 179.994 177.584 -0.067 0.000 1.175 198 A CA 1.078 53.192 52.037 0.129 0.000 0.627 198 A CB -1.598 17.585 19.000 0.304 0.000 0.815 198 A HN 0.101 nan 8.150 nan 0.000 0.443 199 L N -1.062 120.066 121.223 -0.159 0.000 2.012 199 L HA -0.243 4.072 4.340 -0.041 0.000 0.210 199 L C 2.877 179.583 176.870 -0.274 0.000 1.073 199 L CA 1.330 55.897 54.840 -0.455 0.000 0.748 199 L CB -0.396 41.559 42.059 -0.173 0.000 0.891 199 L HN 0.357 nan 8.230 nan 0.000 0.431 200 M N -0.586 118.961 119.600 -0.088 0.000 2.067 200 M HA -0.178 4.278 4.480 -0.041 0.000 0.260 200 M C 2.091 178.352 176.300 -0.065 0.000 1.069 200 M CA 1.648 56.918 55.300 -0.051 0.000 1.117 200 M CB -1.530 31.077 32.600 0.012 0.000 1.334 200 M HN 0.254 nan 8.290 nan 0.000 0.407 201 N N 0.787 119.465 118.700 -0.038 0.000 2.104 201 N HA -0.121 4.595 4.740 -0.041 0.000 0.190 201 N C 1.777 177.262 175.510 -0.042 0.000 1.024 201 N CA 1.897 54.935 53.050 -0.019 0.000 0.853 201 N CB -0.640 37.859 38.487 0.021 0.000 1.008 201 N HN 0.478 nan 8.380 nan 0.000 0.424 202 S N -1.209 114.438 115.700 -0.088 0.000 2.447 202 S HA 0.098 4.543 4.470 -0.041 0.000 0.233 202 S C 1.638 176.176 174.600 -0.104 0.000 1.006 202 S CA 1.176 59.329 58.200 -0.079 0.000 0.957 202 S CB -0.119 62.986 63.200 -0.158 0.000 0.773 202 S HN 0.492 nan 8.310 nan 0.000 0.507 203 G N 1.245 109.961 108.800 -0.141 0.000 2.213 203 G HA2 -0.250 3.685 3.960 -0.041 0.000 0.236 203 G HA3 -0.250 3.685 3.960 -0.041 0.000 0.236 203 G C 0.999 175.772 174.900 -0.211 0.000 0.991 203 G CA 0.348 45.368 45.100 -0.134 0.000 0.629 203 G HN 0.377 nan 8.290 nan 0.000 0.517 204 K N 0.211 120.430 120.400 -0.302 0.000 2.097 204 K HA 0.198 4.494 4.320 -0.041 0.000 0.205 204 K C 2.459 178.814 176.600 -0.408 0.000 1.050 204 K CA 1.227 57.249 56.287 -0.442 0.000 0.938 204 K CB -0.455 31.794 32.500 -0.418 0.000 0.718 204 K HN 0.527 nan 8.250 nan 0.000 0.442 205 L N 1.397 122.497 121.223 -0.205 0.000 2.042 205 L HA -0.235 4.080 4.340 -0.041 0.000 0.210 205 L C 1.691 178.526 176.870 -0.058 0.000 1.076 205 L CA 1.596 56.411 54.840 -0.042 0.000 0.749 205 L CB -0.213 41.834 42.059 -0.020 0.000 0.893 205 L HN 0.122 nan 8.230 nan 0.000 0.432 206 D N -0.886 119.451 120.400 -0.104 0.000 2.117 206 D HA -0.175 4.440 4.640 -0.041 0.000 0.197 206 D C 2.088 178.317 176.300 -0.118 0.000 0.987 206 D CA 1.822 55.772 54.000 -0.084 0.000 0.829 206 D CB -0.199 40.556 40.800 -0.075 0.000 0.961 206 D HN 0.339 nan 8.370 nan 0.000 0.460 207 T N 0.642 115.052 114.554 -0.240 0.000 2.684 207 T HA -0.150 4.176 4.350 -0.041 0.000 0.267 207 T C 1.763 176.308 174.700 -0.258 0.000 1.036 207 T CA 0.906 62.824 62.100 -0.303 0.000 1.148 207 T CB -0.400 68.164 68.868 -0.506 0.000 0.863 207 T HN 0.067 nan 8.240 nan 0.000 0.436 208 F N 1.176 121.075 119.950 -0.085 0.000 2.171 208 F HA 0.095 4.598 4.527 -0.039 0.000 0.300 208 F C 2.176 177.954 175.800 -0.036 0.000 1.090 208 F CA 0.241 58.196 58.000 -0.076 0.000 1.293 208 F CB -1.123 37.817 39.000 -0.100 0.000 1.013 208 F HN 0.093 nan 8.300 nan 0.000 0.486 209 L N -0.786 120.510 121.223 0.121 0.000 2.042 209 L HA -0.246 4.069 4.340 -0.041 0.000 0.210 209 L C 2.441 179.341 176.870 0.049 0.000 1.076 209 L CA 1.493 56.374 54.840 0.068 0.000 0.749 209 L CB -0.919 41.160 42.059 0.034 0.000 0.893 209 L HN 0.063 nan 8.230 nan 0.000 0.432 210 S N -0.809 114.907 115.700 0.026 0.000 2.419 210 S HA -0.200 4.246 4.470 -0.041 0.000 0.233 210 S C 1.711 176.335 174.600 0.041 0.000 1.016 210 S CA 1.045 59.257 58.200 0.021 0.000 0.974 210 S CB -0.190 63.008 63.200 -0.003 0.000 0.786 210 S HN 0.484 nan 8.310 nan 0.000 0.492 211 Q N -0.075 119.766 119.800 0.069 0.000 2.403 211 Q HA 0.215 4.530 4.340 -0.041 0.000 0.203 211 Q C 1.229 177.282 176.000 0.090 0.000 0.932 211 Q CA 0.286 56.145 55.803 0.094 0.000 0.945 211 Q CB 0.189 29.019 28.738 0.153 0.000 1.045 211 Q HN 0.618 nan 8.270 nan 0.000 0.511 212 G N 1.415 110.261 108.800 0.076 0.000 2.143 212 G HA2 -0.221 3.714 3.960 -0.041 0.000 0.249 212 G HA3 -0.221 3.714 3.960 -0.041 0.000 0.249 212 G C -0.067 174.878 174.900 0.074 0.000 0.981 212 G CA -0.104 45.035 45.100 0.066 0.000 0.665 212 G HN 0.059 nan 8.290 nan 0.000 0.528 213 K N 0.186 120.642 120.400 0.093 0.000 2.168 213 K HA 0.503 4.799 4.320 -0.041 0.000 0.258 213 K C 0.991 177.631 176.600 0.067 0.000 1.010 213 K CA -0.074 56.263 56.287 0.083 0.000 0.929 213 K CB 1.084 33.625 32.500 0.069 0.000 0.998 213 K HN 0.485 nan 8.250 nan 0.000 0.479 214 E N -0.094 120.151 120.200 0.076 0.000 2.505 214 E HA 0.093 4.419 4.350 -0.041 0.000 0.212 214 E C -0.542 175.943 176.600 -0.191 0.000 0.825 214 E CA 0.094 56.489 56.400 -0.008 0.000 1.333 214 E CB 0.600 30.350 29.700 0.084 0.000 1.319 214 E HN 0.404 nan 8.360 nan 0.000 0.658 215 Y N -0.043 120.297 120.300 0.067 0.000 2.512 215 Y HA 0.471 4.997 4.550 -0.039 0.000 0.348 215 Y C -0.710 175.215 175.900 0.042 0.000 0.990 215 Y CA -1.049 57.105 58.100 0.091 0.000 1.033 215 Y CB 2.199 40.752 38.460 0.155 0.000 1.259 215 Y HN -0.238 nan 8.280 nan 0.000 0.461 216 V N 4.675 124.696 119.914 0.178 0.000 2.495 216 V HA 0.470 4.566 4.120 -0.041 0.000 0.298 216 V C -1.536 174.567 176.094 0.015 0.000 1.031 216 V CA -0.756 61.568 62.300 0.040 0.000 0.871 216 V CB 1.119 32.935 31.823 -0.012 0.000 0.988 216 V HN 0.580 nan 8.190 nan 0.000 0.432 217 F N 7.709 127.441 119.950 -0.364 0.000 2.371 217 F HA 0.648 5.151 4.527 -0.039 0.000 0.363 217 F C -0.335 175.151 175.800 -0.523 0.000 1.122 217 F CA -0.737 56.786 58.000 -0.795 0.000 1.129 217 F CB 1.129 39.425 39.000 -1.173 0.000 1.173 217 F HN 0.299 nan 8.300 nan 0.000 0.489 218 V N 6.024 125.555 119.914 -0.639 0.000 2.472 218 V HA 0.888 4.984 4.120 -0.041 0.000 0.290 218 V C 0.006 175.649 176.094 -0.751 0.000 1.037 218 V CA -0.242 61.717 62.300 -0.568 0.000 0.908 218 V CB 0.867 32.492 31.823 -0.332 0.000 0.985 218 V HN 1.043 nan 8.190 nan 0.000 0.454 219 A N 3.792 126.230 122.820 -0.636 0.000 2.599 219 A HA 0.678 4.973 4.320 -0.041 0.000 0.290 219 A C -0.944 176.441 177.584 -0.332 0.000 1.101 219 A CA -0.885 50.858 52.037 -0.490 0.000 0.674 219 A CB 1.232 19.877 19.000 -0.591 0.000 1.277 219 A HN 0.643 nan 8.150 nan 0.000 0.419 220 N N 1.180 119.737 118.700 -0.239 0.000 2.513 220 N HA 0.153 4.868 4.740 -0.041 0.000 0.268 220 N C 1.567 176.945 175.510 -0.220 0.000 1.180 220 N CA 0.681 53.611 53.050 -0.199 0.000 0.948 220 N CB 1.387 39.793 38.487 -0.135 0.000 1.083 220 N HN 0.772 nan 8.380 nan 0.000 0.455 221 S N 0.705 116.261 115.700 -0.239 0.000 2.419 221 S HA -0.201 4.245 4.470 -0.041 0.000 0.235 221 S C 0.640 175.004 174.600 -0.393 0.000 1.019 221 S CA 1.323 59.365 58.200 -0.264 0.000 0.982 221 S CB -0.198 62.848 63.200 -0.256 0.000 0.789 221 S HN 0.661 nan 8.310 nan 0.000 0.490 222 D N 0.209 120.323 120.400 -0.476 0.000 2.363 222 D HA 0.175 4.790 4.640 -0.041 0.000 0.214 222 D C 0.080 176.237 176.300 -0.238 0.000 1.093 222 D CA -0.406 53.180 54.000 -0.690 0.000 0.837 222 D CB -0.617 39.735 40.800 -0.746 0.000 0.948 222 D HN 0.336 nan 8.370 nan 0.000 0.507 223 N N 1.297 119.910 118.700 -0.146 0.000 2.469 223 N HA 0.112 4.827 4.740 -0.041 0.000 0.239 223 N C 0.566 176.083 175.510 0.011 0.000 1.053 223 N CA -0.270 52.735 53.050 -0.076 0.000 0.937 223 N CB 0.646 39.112 38.487 -0.036 0.000 1.163 223 N HN 0.100 nan 8.380 nan 0.000 0.509 224 L N 1.873 123.105 121.223 0.015 0.000 2.465 224 L HA 0.105 4.420 4.340 -0.041 0.000 0.224 224 L C 1.940 178.877 176.870 0.111 0.000 1.145 224 L CA 0.728 55.590 54.840 0.038 0.000 0.834 224 L CB -0.012 41.986 42.059 -0.103 0.000 0.944 224 L HN 0.582 nan 8.230 nan 0.000 0.451 225 G N -0.399 108.474 108.800 0.121 0.000 2.880 225 G HA2 0.115 4.050 3.960 -0.041 0.000 0.209 225 G HA3 0.115 4.050 3.960 -0.041 0.000 0.209 225 G C 0.911 175.976 174.900 0.274 0.000 1.157 225 G CA 0.341 45.592 45.100 0.252 0.000 0.779 225 G HN 0.329 nan 8.290 nan 0.000 0.539 226 A N 1.395 124.349 122.820 0.224 0.000 3.026 226 A HA 0.543 4.839 4.320 -0.041 0.000 0.272 226 A C 0.509 178.309 177.584 0.359 0.000 1.782 226 A CA -0.427 51.779 52.037 0.283 0.000 1.451 226 A CB -1.085 17.969 19.000 0.089 0.000 1.081 226 A HN 0.573 nan 8.150 nan 0.000 0.611 227 I N -1.253 119.492 120.570 0.293 0.000 2.577 227 I HA 0.589 4.735 4.170 -0.041 0.000 0.305 227 I C 0.016 176.207 176.117 0.123 0.000 0.986 227 I CA -1.131 60.282 61.300 0.187 0.000 1.189 227 I CB 1.448 39.411 38.000 -0.062 0.000 1.355 227 I HN -0.026 nan 8.210 nan 0.000 0.476 228 V N 3.369 123.332 119.914 0.082 0.000 2.644 228 V HA -0.080 4.015 4.120 -0.041 0.000 0.305 228 V C 0.240 176.323 176.094 -0.019 0.000 1.053 228 V CA 0.702 62.981 62.300 -0.035 0.000 1.186 228 V CB -0.102 31.745 31.823 0.041 0.000 0.895 228 V HN 0.806 nan 8.190 nan 0.000 0.490 229 D N 4.460 124.876 120.400 0.027 0.000 2.471 229 D HA 0.286 4.902 4.640 -0.041 0.000 0.245 229 D C 0.715 176.917 176.300 -0.163 0.000 1.116 229 D CA -0.514 53.454 54.000 -0.053 0.000 0.853 229 D CB 1.698 42.471 40.800 -0.046 0.000 1.123 229 D HN 0.394 nan 8.370 nan 0.000 0.540 230 L N 2.299 123.446 121.223 -0.126 0.000 2.141 230 L HA -0.120 4.196 4.340 -0.041 0.000 0.209 230 L C 2.361 179.100 176.870 -0.218 0.000 1.094 230 L CA 0.976 55.712 54.840 -0.173 0.000 0.763 230 L CB -0.261 41.711 42.059 -0.145 0.000 0.908 230 L HN 0.416 nan 8.230 nan 0.000 0.437 231 T N 0.277 114.723 114.554 -0.179 0.000 2.708 231 T HA -0.147 4.178 4.350 -0.041 0.000 0.266 231 T C 1.917 176.456 174.700 -0.269 0.000 1.037 231 T CA 1.402 63.380 62.100 -0.205 0.000 1.146 231 T CB -0.171 68.564 68.868 -0.221 0.000 0.865 231 T HN 0.192 nan 8.240 nan 0.000 0.435 232 I N 0.577 120.929 120.570 -0.364 0.000 2.179 232 I HA -0.130 4.015 4.170 -0.041 0.000 0.242 232 I C 2.349 178.015 176.117 -0.752 0.000 1.088 232 I CA 0.842 61.773 61.300 -0.615 0.000 1.357 232 I CB -0.397 37.011 38.000 -0.987 0.000 1.051 232 I HN 0.162 nan 8.210 nan 0.000 0.409 233 L N 1.357 122.070 121.223 -0.850 0.000 2.012 233 L HA -0.245 4.071 4.340 -0.041 0.000 0.210 233 L C 2.481 179.098 176.870 -0.422 0.000 1.073 233 L CA 1.955 56.402 54.840 -0.654 0.000 0.748 233 L CB -0.751 41.086 42.059 -0.370 0.000 0.891 233 L HN 0.118 nan 8.230 nan 0.000 0.431 234 K N -1.611 118.600 120.400 -0.316 0.000 2.044 234 K HA -0.298 3.998 4.320 -0.041 0.000 0.210 234 K C 2.424 178.896 176.600 -0.215 0.000 1.049 234 K CA 1.755 57.906 56.287 -0.227 0.000 0.927 234 K CB -0.468 31.920 32.500 -0.187 0.000 0.713 234 K HN 0.546 nan 8.250 nan 0.000 0.443 235 H N 0.920 119.816 119.070 -0.290 0.000 2.352 235 H HA -0.128 4.403 4.556 -0.042 0.000 0.299 235 H C 2.034 177.224 175.328 -0.231 0.000 1.097 235 H CA 2.015 57.918 56.048 -0.241 0.000 1.311 235 H CB -0.083 29.527 29.762 -0.253 0.000 1.377 235 H HN 0.220 nan 8.280 nan 0.000 0.504 236 L N -0.158 120.962 121.223 -0.172 0.000 2.046 236 L HA -0.179 4.137 4.340 -0.041 0.000 0.208 236 L C 2.820 179.566 176.870 -0.206 0.000 1.077 236 L CA 1.099 55.806 54.840 -0.223 0.000 0.747 236 L CB -0.388 41.330 42.059 -0.567 0.000 0.896 236 L HN 0.196 nan 8.230 nan 0.000 0.432 237 I N -0.685 119.725 120.570 -0.267 0.000 2.233 237 I HA -0.248 3.898 4.170 -0.041 0.000 0.243 237 I C 2.728 178.799 176.117 -0.076 0.000 1.093 237 I CA 1.130 62.365 61.300 -0.109 0.000 1.380 237 I CB -0.245 37.694 38.000 -0.101 0.000 1.067 237 I HN 0.270 nan 8.210 nan 0.000 0.413 238 Q N 0.478 120.193 119.800 -0.142 0.000 2.084 238 Q HA -0.153 4.162 4.340 -0.041 0.000 0.202 238 Q C 1.358 177.271 176.000 -0.145 0.000 0.978 238 Q CA 1.239 56.955 55.803 -0.145 0.000 0.844 238 Q CB -0.200 28.421 28.738 -0.194 0.000 0.898 238 Q HN 0.551 nan 8.270 nan 0.000 0.426 239 N N 0.364 118.946 118.700 -0.197 0.000 2.280 239 N HA 0.044 4.760 4.740 -0.041 0.000 0.192 239 N C -0.607 174.888 175.510 -0.025 0.000 1.109 239 N CA 0.151 53.107 53.050 -0.156 0.000 0.855 239 N CB 0.578 38.886 38.487 -0.299 0.000 0.974 239 N HN 0.153 nan 8.380 nan 0.000 0.482 240 K N 0.743 121.158 120.400 0.024 0.000 3.148 240 K HA -0.179 4.117 4.320 -0.041 0.000 0.267 240 K C -1.068 175.625 176.600 0.155 0.000 0.996 240 K CA 0.301 56.655 56.287 0.111 0.000 0.737 240 K CB -2.151 30.399 32.500 0.084 0.000 1.308 240 K HN 0.389 nan 8.250 nan 0.000 0.470 241 N N 1.359 120.162 118.700 0.171 0.000 2.442 241 N HA 0.039 4.755 4.740 -0.041 0.000 0.265 241 N C 0.613 176.314 175.510 0.318 0.000 1.138 241 N CA -0.300 52.875 53.050 0.209 0.000 0.956 241 N CB 0.741 39.337 38.487 0.182 0.000 1.067 241 N HN 0.208 nan 8.380 nan 0.000 0.474 242 E N 1.239 121.624 120.200 0.309 0.000 2.435 242 E HA -0.066 4.260 4.350 -0.041 0.000 0.195 242 E C -0.684 176.106 176.600 0.316 0.000 1.029 242 E CA 0.583 57.193 56.400 0.350 0.000 0.865 242 E CB 0.309 30.244 29.700 0.392 0.000 0.833 242 E HN 0.574 nan 8.360 nan 0.000 0.510 243 Y N -0.603 119.767 120.300 0.116 0.000 2.442 243 Y HA 0.292 4.818 4.550 -0.039 0.000 0.330 243 Y C -1.750 174.186 175.900 0.059 0.000 1.100 243 Y CA -1.220 56.857 58.100 -0.038 0.000 1.034 243 Y CB 1.666 39.952 38.460 -0.290 0.000 1.285 243 Y HN -0.086 nan 8.280 nan 0.000 0.440 244 C N 8.851 128.275 119.300 0.206 0.000 2.432 244 C HA 0.592 5.028 4.460 -0.041 0.000 0.334 244 C C -0.911 174.236 174.990 0.261 0.000 1.155 244 C CA -0.731 58.426 59.018 0.231 0.000 1.335 244 C CB 0.118 27.898 27.740 0.067 0.000 1.964 244 C HN 0.971 nan 8.230 nan 0.000 0.444 245 M N 5.466 125.252 119.600 0.310 0.000 2.108 245 M HA 0.403 4.858 4.480 -0.041 0.000 0.354 245 M C -0.003 176.380 176.300 0.139 0.000 1.229 245 M CA 0.247 55.701 55.300 0.256 0.000 1.081 245 M CB 0.698 33.452 32.600 0.257 0.000 1.606 245 M HN 0.722 nan 8.290 nan 0.000 0.467 246 E N 4.499 124.786 120.200 0.145 0.000 2.257 246 E HA 0.276 4.602 4.350 -0.041 0.000 0.278 246 E C -0.413 176.139 176.600 -0.082 0.000 1.049 246 E CA -0.444 55.984 56.400 0.046 0.000 0.876 246 E CB 0.668 30.429 29.700 0.102 0.000 1.035 246 E HN 0.586 nan 8.360 nan 0.000 0.419 247 V N 0.467 120.303 119.914 -0.130 0.000 3.096 247 V HA 0.763 4.858 4.120 -0.041 0.000 0.319 247 V C -0.028 175.878 176.094 -0.312 0.000 1.103 247 V CA -0.595 61.548 62.300 -0.263 0.000 1.016 247 V CB 2.039 33.760 31.823 -0.170 0.000 1.090 247 V HN 0.585 nan 8.190 nan 0.000 0.449 248 T N 1.524 115.779 114.554 -0.498 0.000 2.883 248 T HA 0.639 4.965 4.350 -0.041 0.000 0.301 248 T C -3.093 171.500 174.700 -0.180 0.000 1.158 248 T CA -1.566 60.325 62.100 -0.349 0.000 1.007 248 T CB 2.165 70.797 68.868 -0.394 0.000 1.186 248 T HN 0.764 nan 8.240 nan 0.000 0.499 249 P HA 0.176 nan 4.420 nan 0.000 0.265 249 P C -0.880 176.580 177.300 0.267 0.000 1.193 249 P CA -0.072 63.092 63.100 0.106 0.000 0.765 249 P CB 0.302 32.050 31.700 0.081 0.000 0.823 250 K N 2.155 122.710 120.400 0.258 0.000 2.297 250 K HA 0.284 4.579 4.320 -0.041 0.000 0.286 250 K C 0.418 177.074 176.600 0.094 0.000 1.053 250 K CA -0.133 56.291 56.287 0.228 0.000 0.940 250 K CB 0.339 32.913 32.500 0.124 0.000 1.019 250 K HN 0.525 nan 8.250 nan 0.000 0.475 251 T N 0.154 114.728 114.554 0.034 0.000 2.949 251 T HA 0.231 4.557 4.350 -0.041 0.000 0.287 251 T C 1.341 176.025 174.700 -0.027 0.000 1.034 251 T CA -0.898 61.216 62.100 0.024 0.000 1.018 251 T CB 0.838 69.740 68.868 0.056 0.000 1.135 251 T HN 0.398 nan 8.240 nan 0.000 0.532 252 L N 0.970 122.188 121.223 -0.008 0.000 2.137 252 L HA -0.027 4.289 4.340 -0.041 0.000 0.213 252 L C 2.924 179.774 176.870 -0.032 0.000 1.085 252 L CA 2.210 57.041 54.840 -0.015 0.000 0.760 252 L CB -0.948 41.111 42.059 -0.000 0.000 0.893 252 L HN 0.969 nan 8.230 nan 0.000 0.434 253 A N -1.831 120.970 122.820 -0.032 0.000 2.168 253 A HA -0.040 4.256 4.320 -0.041 0.000 0.215 253 A C 0.899 178.425 177.584 -0.097 0.000 1.152 253 A CA 0.709 52.723 52.037 -0.038 0.000 0.716 253 A CB -0.447 18.552 19.000 -0.002 0.000 0.794 253 A HN 0.323 nan 8.150 nan 0.000 0.465 258 G N 0.054 108.970 108.800 0.194 0.000 2.442 258 G HA2 0.528 4.464 3.960 -0.041 0.000 0.249 258 G HA3 0.528 4.464 3.960 -0.041 0.000 0.249 258 G C 0.121 175.089 174.900 0.113 0.000 1.263 258 G CA 0.629 45.838 45.100 0.182 0.000 0.846 258 G HN 0.763 nan 8.290 nan 0.000 0.555 259 T N 1.126 115.691 114.554 0.017 0.000 2.942 259 T HA 0.567 4.893 4.350 -0.041 0.000 0.289 259 T C -0.136 174.506 174.700 -0.097 0.000 1.044 259 T CA -0.688 61.356 62.100 -0.093 0.000 1.023 259 T CB 0.820 69.481 68.868 -0.344 0.000 1.123 259 T HN 0.273 nan 8.240 nan 0.000 0.512 260 L N 4.415 125.595 121.223 -0.072 0.000 2.275 260 L HA 0.611 4.927 4.340 -0.041 0.000 0.288 260 L C 0.055 176.894 176.870 -0.052 0.000 1.046 260 L CA -0.784 54.023 54.840 -0.054 0.000 0.805 260 L CB 1.060 43.104 42.059 -0.025 0.000 1.193 260 L HN 0.615 nan 8.230 nan 0.000 0.426 261 I N -0.167 120.372 120.570 -0.051 0.000 2.957 261 I HA 0.603 4.749 4.170 -0.041 0.000 0.310 261 I C -0.256 175.875 176.117 0.023 0.000 1.063 261 I CA -0.619 60.680 61.300 -0.002 0.000 1.033 261 I CB 2.242 40.232 38.000 -0.018 0.000 1.230 261 I HN 0.457 nan 8.210 nan 0.000 0.447 262 S N 2.695 118.423 115.700 0.046 0.000 2.462 262 S HA 0.600 5.046 4.470 -0.041 0.000 0.294 262 S C -1.316 173.350 174.600 0.109 0.000 1.144 262 S CA -0.243 57.985 58.200 0.047 0.000 1.088 262 S CB 0.490 63.700 63.200 0.017 0.000 1.009 262 S HN 0.630 nan 8.310 nan 0.000 0.484 263 Y N 2.533 122.800 120.300 -0.055 0.000 2.442 263 Y HA 0.306 4.831 4.550 -0.041 0.000 0.330 263 Y C -0.090 175.781 175.900 -0.049 0.000 1.100 263 Y CA -0.527 57.540 58.100 -0.054 0.000 1.034 263 Y CB 1.233 39.659 38.460 -0.057 0.000 1.285 263 Y HN 0.943 nan 8.280 nan 0.000 0.440 264 E N 4.054 123.949 120.200 -0.508 0.000 2.294 264 E HA -0.283 4.042 4.350 -0.041 0.000 0.228 264 E C 1.035 177.556 176.600 -0.132 0.000 1.253 264 E CA 1.230 57.437 56.400 -0.323 0.000 0.716 264 E CB -1.239 28.289 29.700 -0.287 0.000 1.184 264 E HN 1.259 nan 8.360 nan 0.000 0.374 265 G N -0.458 108.281 108.800 -0.102 0.000 2.176 265 G HA2 -0.351 3.585 3.960 -0.041 0.000 0.253 265 G HA3 -0.351 3.585 3.960 -0.041 0.000 0.253 265 G C 0.181 175.061 174.900 -0.033 0.000 0.979 265 G CA 0.731 45.796 45.100 -0.057 0.000 0.641 265 G HN 0.263 nan 8.290 nan 0.000 0.530 266 K N -0.402 119.984 120.400 -0.024 0.000 2.375 266 K HA 0.679 4.974 4.320 -0.041 0.000 0.249 266 K C -0.119 176.473 176.600 -0.013 0.000 0.942 266 K CA -0.734 55.539 56.287 -0.022 0.000 0.806 266 K CB 3.014 35.487 32.500 -0.044 0.000 1.227 266 K HN 0.263 nan 8.250 nan 0.000 0.430 267 V N 3.198 123.095 119.914 -0.028 0.000 2.614 267 V HA 0.200 4.296 4.120 -0.041 0.000 0.291 267 V C -1.026 175.024 176.094 -0.073 0.000 1.049 267 V CA 0.574 62.854 62.300 -0.033 0.000 1.038 267 V CB 0.884 32.689 31.823 -0.029 0.000 0.980 267 V HN 0.692 nan 8.190 nan 0.000 0.481 268 Q N 4.463 124.224 119.800 -0.064 0.000 2.377 268 Q HA 0.426 4.742 4.340 -0.041 0.000 0.279 268 Q C -1.575 174.376 176.000 -0.080 0.000 1.049 268 Q CA -0.983 54.762 55.803 -0.097 0.000 0.825 268 Q CB 2.609 31.297 28.738 -0.083 0.000 1.401 268 Q HN 0.691 nan 8.270 nan 0.000 0.404 269 L N 2.261 123.440 121.223 -0.074 0.000 2.367 269 L HA 0.362 4.677 4.340 -0.041 0.000 0.275 269 L C -1.380 175.462 176.870 -0.047 0.000 1.129 269 L CA -0.160 54.658 54.840 -0.036 0.000 0.839 269 L CB 0.617 42.684 42.059 0.013 0.000 1.133 269 L HN 0.547 nan 8.230 nan 0.000 0.453 270 L N 5.396 126.591 121.223 -0.047 0.000 2.325 270 L HA 0.560 4.876 4.340 -0.041 0.000 0.281 270 L C -0.636 176.264 176.870 0.050 0.000 1.004 270 L CA 0.025 54.838 54.840 -0.044 0.000 0.823 270 L CB 1.210 43.211 42.059 -0.096 0.000 1.236 270 L HN 0.605 nan 8.230 nan 0.000 0.415 271 E N 4.067 124.253 120.200 -0.023 0.000 2.235 271 E HA 0.221 4.546 4.350 -0.041 0.000 0.265 271 E C 0.862 177.249 176.600 -0.355 0.000 0.940 271 E CA -0.526 55.852 56.400 -0.037 0.000 0.819 271 E CB 2.368 32.073 29.700 0.008 0.000 1.206 271 E HN 0.766 nan 8.360 nan 0.000 0.409 272 I N 1.480 121.766 120.570 -0.472 0.000 2.423 272 I HA -0.289 3.857 4.170 -0.041 0.000 0.254 272 I C 1.931 177.854 176.117 -0.325 0.000 1.151 272 I CA 1.428 62.315 61.300 -0.689 0.000 1.421 272 I CB 0.069 37.875 38.000 -0.324 0.000 1.079 272 I HN 0.630 nan 8.210 nan 0.000 0.431 273 A N -0.275 122.443 122.820 -0.171 0.000 2.032 273 A HA -0.267 4.028 4.320 -0.041 0.000 0.221 273 A C 1.980 179.513 177.584 -0.086 0.000 1.165 273 A CA 1.775 53.758 52.037 -0.089 0.000 0.645 273 A CB -0.396 18.585 19.000 -0.033 0.000 0.807 273 A HN 0.569 nan 8.150 nan 0.000 0.453 274 Q N -1.098 118.632 119.800 -0.117 0.000 2.219 274 Q HA 0.293 4.609 4.340 -0.041 0.000 0.209 274 Q C -0.570 175.396 176.000 -0.056 0.000 0.854 274 Q CA 0.045 55.803 55.803 -0.075 0.000 0.960 274 Q CB 0.859 29.553 28.738 -0.073 0.000 1.116 274 Q HN 0.336 nan 8.270 nan 0.000 0.500 275 V N 2.640 122.489 119.914 -0.108 0.000 2.383 275 V HA 0.320 4.415 4.120 -0.041 0.000 0.275 275 V C -2.100 173.971 176.094 -0.038 0.000 1.036 275 V CA -2.071 60.209 62.300 -0.033 0.000 0.889 275 V CB 0.990 32.715 31.823 -0.163 0.000 0.985 275 V HN 0.115 nan 8.190 nan 0.000 0.459 276 P HA 0.057 nan 4.420 nan 0.000 0.265 276 P C 0.443 177.681 177.300 -0.103 0.000 1.187 276 P CA 0.042 63.133 63.100 -0.014 0.000 0.766 276 P CB 0.637 32.381 31.700 0.074 0.000 0.820 277 D N 1.732 122.068 120.400 -0.106 0.000 2.116 277 D HA -0.209 4.407 4.640 -0.041 0.000 0.193 277 D C 1.556 177.744 176.300 -0.186 0.000 0.998 277 D CA 1.629 55.557 54.000 -0.120 0.000 0.836 277 D CB -0.236 40.509 40.800 -0.092 0.000 0.951 277 D HN 0.611 nan 8.370 nan 0.000 0.449 278 E N -0.908 119.126 120.200 -0.277 0.000 2.331 278 E HA -0.188 4.138 4.350 -0.041 0.000 0.199 278 E C 1.121 177.338 176.600 -0.639 0.000 1.008 278 E CA 1.138 57.278 56.400 -0.433 0.000 0.843 278 E CB -0.251 29.139 29.700 -0.517 0.000 0.761 278 E HN 0.481 nan 8.360 nan 0.000 0.507 279 H N -0.727 118.099 119.070 -0.406 0.000 2.755 279 H HA 0.237 4.769 4.556 -0.041 0.000 0.273 279 H C 1.703 176.779 175.328 -0.419 0.000 1.055 279 H CA -0.016 55.605 56.048 -0.712 0.000 1.191 279 H CB 0.725 29.512 29.762 -1.625 0.000 1.536 279 H HN 0.053 nan 8.280 nan 0.000 0.529 280 V N 1.490 121.330 119.914 -0.124 0.000 2.407 280 V HA -0.245 3.850 4.120 -0.041 0.000 0.248 280 V C 2.070 178.243 176.094 0.132 0.000 1.055 280 V CA 1.586 63.898 62.300 0.021 0.000 1.049 280 V CB -0.159 31.653 31.823 -0.019 0.000 0.662 280 V HN 0.417 nan 8.190 nan 0.000 0.455 281 N N 0.143 118.873 118.700 0.051 0.000 2.188 281 N HA -0.151 4.565 4.740 -0.041 0.000 0.184 281 N C 1.819 177.397 175.510 0.114 0.000 1.018 281 N CA 1.378 54.471 53.050 0.072 0.000 0.858 281 N CB -0.171 38.327 38.487 0.018 0.000 0.989 281 N HN 0.634 nan 8.380 nan 0.000 0.426 282 E N -0.369 119.904 120.200 0.122 0.000 2.107 282 E HA -0.104 4.221 4.350 -0.041 0.000 0.191 282 E C 1.533 178.307 176.600 0.290 0.000 0.982 282 E CA 0.358 56.862 56.400 0.174 0.000 0.809 282 E CB -0.220 29.613 29.700 0.221 0.000 0.756 282 E HN 0.275 nan 8.360 nan 0.000 0.459 283 F N 2.351 122.499 119.950 0.330 0.000 2.161 283 F HA -0.167 4.336 4.527 -0.041 0.000 0.300 283 F C 1.625 177.670 175.800 0.408 0.000 1.089 283 F CA 1.422 59.781 58.000 0.600 0.000 1.282 283 F CB 0.167 39.474 39.000 0.512 0.000 1.010 283 F HN -0.232 nan 8.300 nan 0.000 0.485 284 K N 0.089 120.665 120.400 0.293 0.000 2.505 284 K HA 0.024 4.320 4.320 -0.041 0.000 0.192 284 K C 0.612 177.243 176.600 0.051 0.000 1.025 284 K CA 0.292 56.656 56.287 0.129 0.000 1.086 284 K CB -0.126 32.471 32.500 0.162 0.000 0.840 284 K HN 0.112 nan 8.250 nan 0.000 0.514 285 S N 1.794 117.523 115.700 0.049 0.000 2.422 285 S HA 0.120 4.565 4.470 -0.041 0.000 0.283 285 S C 0.911 175.504 174.600 -0.012 0.000 1.163 285 S CA -0.752 57.454 58.200 0.010 0.000 1.054 285 S CB 0.083 63.282 63.200 -0.001 0.000 0.967 285 S HN 0.345 nan 8.310 nan 0.000 0.499 286 I N 2.075 122.642 120.570 -0.006 0.000 3.528 286 I HA 0.211 4.357 4.170 -0.041 0.000 0.298 286 I C 0.815 176.934 176.117 0.004 0.000 1.281 286 I CA 0.608 61.910 61.300 0.003 0.000 1.269 286 I CB -0.190 37.812 38.000 0.004 0.000 1.013 286 I HN 0.452 nan 8.210 nan 0.000 0.512 287 E N 1.124 121.314 120.200 -0.017 0.000 2.256 287 E HA 0.014 4.339 4.350 -0.041 0.000 0.198 287 E C 1.842 178.404 176.600 -0.063 0.000 0.908 287 E CA 0.420 56.805 56.400 -0.024 0.000 0.915 287 E CB -0.065 29.624 29.700 -0.018 0.000 0.890 287 E HN 0.433 nan 8.360 nan 0.000 0.484 288 K N 0.097 120.420 120.400 -0.128 0.000 2.007 288 K HA 0.029 4.324 4.320 -0.041 0.000 0.206 288 K C -0.433 175.951 176.600 -0.361 0.000 1.047 288 K CA 0.949 57.056 56.287 -0.300 0.000 0.937 288 K CB 0.020 32.255 32.500 -0.442 0.000 0.718 288 K HN -0.051 nan 8.250 nan 0.000 0.438 289 F N 1.431 121.348 119.950 -0.055 0.000 2.375 289 F HA 0.399 4.901 4.527 -0.041 0.000 0.361 289 F C 0.481 176.242 175.800 -0.065 0.000 1.117 289 F CA -0.875 57.072 58.000 -0.089 0.000 1.037 289 F CB 1.936 40.817 39.000 -0.198 0.000 1.192 289 F HN -0.092 nan 8.300 nan 0.000 0.452 290 K N 3.850 124.339 120.400 0.147 0.000 2.374 290 K HA 0.301 4.596 4.320 -0.041 0.000 0.196 290 K C 0.118 176.782 176.600 0.106 0.000 1.023 290 K CA 0.446 56.789 56.287 0.092 0.000 1.103 290 K CB 0.620 33.156 32.500 0.060 0.000 0.848 290 K HN 0.591 nan 8.250 nan 0.000 0.528 291 I N -1.949 118.692 120.570 0.118 0.000 2.828 291 I HA 0.592 4.738 4.170 -0.041 0.000 0.302 291 I C -1.063 175.148 176.117 0.157 0.000 1.101 291 I CA -1.423 59.934 61.300 0.096 0.000 1.031 291 I CB 1.924 39.934 38.000 0.017 0.000 1.231 291 I HN -0.158 nan 8.210 nan 0.000 0.427 292 F N 1.687 121.579 119.950 -0.097 0.000 2.613 292 F HA 0.568 5.071 4.527 -0.040 0.000 0.310 292 F C -0.943 174.762 175.800 -0.158 0.000 1.085 292 F CA -1.040 56.884 58.000 -0.127 0.000 0.945 292 F CB 1.262 40.179 39.000 -0.137 0.000 1.298 292 F HN 0.580 nan 8.300 nan 0.000 0.455 293 N N 1.335 119.974 118.700 -0.101 0.000 2.468 293 N HA 0.118 4.834 4.740 -0.041 0.000 0.265 293 N C 0.903 176.202 175.510 -0.351 0.000 1.199 293 N CA 0.695 53.641 53.050 -0.174 0.000 0.928 293 N CB 1.347 39.837 38.487 0.005 0.000 1.059 293 N HN 0.862 nan 8.380 nan 0.000 0.467 294 T N 0.556 114.850 114.554 -0.434 0.000 3.088 294 T HA 0.029 4.355 4.350 -0.041 0.000 0.259 294 T C 0.723 175.386 174.700 -0.062 0.000 1.122 294 T CA 0.283 62.135 62.100 -0.413 0.000 1.095 294 T CB -0.236 68.464 68.868 -0.280 0.000 0.930 294 T HN 0.635 nan 8.240 nan 0.000 0.508 295 N N 0.964 119.627 118.700 -0.062 0.000 2.800 295 N HA -0.132 4.584 4.740 -0.041 0.000 0.250 295 N C -1.435 174.018 175.510 -0.094 0.000 1.078 295 N CA 0.576 53.578 53.050 -0.080 0.000 0.804 295 N CB -1.930 36.472 38.487 -0.141 0.000 1.135 295 N HN 0.491 nan 8.380 nan 0.000 0.565 296 N N 0.918 119.606 118.700 -0.020 0.000 2.406 296 N HA 0.382 5.098 4.740 -0.041 0.000 0.251 296 N C -0.436 175.125 175.510 0.085 0.000 1.069 296 N CA 0.159 53.222 53.050 0.022 0.000 0.947 296 N CB 0.499 39.132 38.487 0.243 0.000 1.111 296 N HN 0.273 nan 8.380 nan 0.000 0.497 297 L N 1.621 122.804 121.223 -0.067 0.000 2.385 297 L HA 0.567 4.882 4.340 -0.041 0.000 0.273 297 L C -0.953 175.843 176.870 -0.124 0.000 0.990 297 L CA -0.920 53.883 54.840 -0.061 0.000 0.821 297 L CB 1.526 43.502 42.059 -0.139 0.000 1.279 297 L HN 0.303 nan 8.230 nan 0.000 0.412 298 W N 3.174 124.396 121.300 -0.131 0.000 2.475 298 W HA 0.712 5.345 4.660 -0.046 0.000 0.317 298 W C -0.765 175.660 176.519 -0.155 0.000 1.046 298 W CA -0.633 56.698 57.345 -0.023 0.000 1.215 298 W CB 1.912 31.364 29.460 -0.013 0.000 1.335 298 W HN 0.007 nan 8.180 nan 0.000 0.471 299 V N 3.402 123.414 119.914 0.163 0.000 2.760 299 V HA 0.281 4.376 4.120 -0.041 0.000 0.309 299 V C -0.193 175.943 176.094 0.071 0.000 1.077 299 V CA -1.426 60.856 62.300 -0.031 0.000 0.910 299 V CB 1.822 33.553 31.823 -0.154 0.000 1.008 299 V HN 0.546 nan 8.190 nan 0.000 0.424 300 N N 3.258 121.923 118.700 -0.058 0.000 2.470 300 N HA 0.233 4.948 4.740 -0.041 0.000 0.268 300 N C 0.732 176.166 175.510 -0.126 0.000 1.136 300 N CA -0.124 52.674 53.050 -0.420 0.000 0.961 300 N CB 1.474 39.774 38.487 -0.311 0.000 1.067 300 N HN 0.692 nan 8.380 nan 0.000 0.468 301 L N 3.990 125.109 121.223 -0.175 0.000 2.109 301 L HA -0.091 4.225 4.340 -0.041 0.000 0.207 301 L C 2.304 179.184 176.870 0.017 0.000 1.086 301 L CA 1.022 55.857 54.840 -0.008 0.000 0.760 301 L CB -0.163 41.899 42.059 0.005 0.000 0.910 301 L HN 0.568 nan 8.230 nan 0.000 0.437 302 K N 0.185 120.567 120.400 -0.030 0.000 2.097 302 K HA -0.130 4.165 4.320 -0.041 0.000 0.206 302 K C 2.231 178.843 176.600 0.020 0.000 1.049 302 K CA 1.313 57.598 56.287 -0.003 0.000 0.933 302 K CB -0.239 32.251 32.500 -0.017 0.000 0.717 302 K HN 0.270 nan 8.250 nan 0.000 0.442 303 A N 1.522 124.374 122.820 0.053 0.000 1.902 303 A HA -0.140 4.155 4.320 -0.041 0.000 0.217 303 A C 2.107 179.722 177.584 0.051 0.000 1.181 303 A CA 1.214 53.296 52.037 0.075 0.000 0.623 303 A CB -0.546 18.611 19.000 0.261 0.000 0.818 303 A HN 0.160 nan 8.150 nan 0.000 0.443 304 I N -0.517 120.178 120.570 0.207 0.000 2.142 304 I HA -0.287 3.859 4.170 -0.041 0.000 0.240 304 I C 2.562 178.727 176.117 0.081 0.000 1.078 304 I CA 1.948 63.371 61.300 0.204 0.000 1.343 304 I CB -0.292 37.894 38.000 0.310 0.000 1.046 304 I HN 0.374 nan 8.210 nan 0.000 0.405 305 K N 1.469 121.906 120.400 0.063 0.000 2.063 305 K HA -0.275 4.021 4.320 -0.041 0.000 0.208 305 K C 2.262 178.858 176.600 -0.006 0.000 1.048 305 K CA 1.777 58.081 56.287 0.028 0.000 0.928 305 K CB -0.091 32.420 32.500 0.018 0.000 0.713 305 K HN 0.141 nan 8.250 nan 0.000 0.442 306 K N 0.603 120.986 120.400 -0.027 0.000 2.057 306 K HA -0.133 4.163 4.320 -0.041 0.000 0.207 306 K C 2.100 178.646 176.600 -0.090 0.000 1.049 306 K CA 1.371 57.626 56.287 -0.054 0.000 0.931 306 K CB -0.048 32.417 32.500 -0.057 0.000 0.714 306 K HN 0.173 nan 8.250 nan 0.000 0.440 307 L N 0.440 121.574 121.223 -0.149 0.000 2.179 307 L HA -0.096 4.219 4.340 -0.041 0.000 0.208 307 L C 2.282 179.069 176.870 -0.139 0.000 1.096 307 L CA 0.277 54.990 54.840 -0.212 0.000 0.779 307 L CB -0.057 41.751 42.059 -0.418 0.000 0.922 307 L HN 0.007 nan 8.230 nan 0.000 0.443 308 V N -0.173 119.702 119.914 -0.064 0.000 2.323 308 V HA -0.226 3.870 4.120 -0.041 0.000 0.244 308 V C 2.296 178.380 176.094 -0.017 0.000 1.041 308 V CA 1.675 63.971 62.300 -0.007 0.000 1.025 308 V CB -0.396 31.463 31.823 0.061 0.000 0.656 308 V HN 0.445 nan 8.190 nan 0.000 0.451 309 E N 0.510 120.697 120.200 -0.021 0.000 2.204 309 E HA -0.104 4.221 4.350 -0.041 0.000 0.194 309 E C 2.020 178.602 176.600 -0.030 0.000 0.989 309 E CA 1.152 57.541 56.400 -0.018 0.000 0.824 309 E CB -0.227 29.464 29.700 -0.015 0.000 0.756 309 E HN 0.576 nan 8.360 nan 0.000 0.477 310 A N 1.424 124.214 122.820 -0.050 0.000 2.238 310 A HA -0.054 4.242 4.320 -0.041 0.000 0.208 310 A C 0.377 177.921 177.584 -0.067 0.000 1.177 310 A CA 0.314 52.317 52.037 -0.057 0.000 0.804 310 A CB -0.050 18.908 19.000 -0.071 0.000 0.823 310 A HN 0.174 nan 8.150 nan 0.000 0.482 311 D N -2.081 118.281 120.400 -0.065 0.000 2.697 311 D HA -0.208 4.407 4.640 -0.041 0.000 0.235 311 D C 0.714 176.937 176.300 -0.127 0.000 1.167 311 D CA 0.937 54.894 54.000 -0.071 0.000 0.656 311 D CB -1.148 39.628 40.800 -0.040 0.000 1.025 311 D HN 0.507 nan 8.370 nan 0.000 0.419 312 A N 0.104 122.805 122.820 -0.197 0.000 2.343 312 A HA 0.312 4.608 4.320 -0.041 0.000 0.223 312 A C 1.060 178.253 177.584 -0.652 0.000 1.214 312 A CA -0.232 51.620 52.037 -0.308 0.000 0.900 312 A CB 0.470 19.320 19.000 -0.250 0.000 0.942 312 A HN 0.327 nan 8.150 nan 0.000 0.507 313 L N 1.430 122.322 121.223 -0.551 0.000 2.302 313 L HA 0.253 4.569 4.340 -0.041 0.000 0.285 313 L C -0.214 176.365 176.870 -0.486 0.000 1.090 313 L CA -0.046 54.363 54.840 -0.718 0.000 0.866 313 L CB 0.462 42.386 42.059 -0.226 0.000 1.244 313 L HN 0.137 nan 8.230 nan 0.000 0.435 314 K N 4.319 124.280 120.400 -0.731 0.000 2.901 314 K HA 0.367 4.662 4.320 -0.041 0.000 0.199 314 K C -0.525 176.217 176.600 0.236 0.000 1.140 314 K CA -0.596 55.615 56.287 -0.128 0.000 1.030 314 K CB 0.758 33.221 32.500 -0.063 0.000 1.437 314 K HN 0.440 nan 8.250 nan 0.000 0.552 315 M N 1.162 120.925 119.600 0.271 0.000 2.232 315 M HA 0.035 4.490 4.480 -0.041 0.000 0.321 315 M C 0.303 176.739 176.300 0.226 0.000 1.101 315 M CA 0.144 55.644 55.300 0.335 0.000 1.181 315 M CB 0.210 32.999 32.600 0.316 0.000 1.432 315 M HN 0.160 nan 8.290 nan 0.000 0.457 316 E N 1.434 121.746 120.200 0.187 0.000 2.502 316 E HA 0.041 4.367 4.350 -0.041 0.000 0.261 316 E C -0.756 175.933 176.600 0.147 0.000 0.974 316 E CA 0.328 56.812 56.400 0.140 0.000 0.936 316 E CB 0.106 29.864 29.700 0.097 0.000 0.926 316 E HN 0.265 nan 8.360 nan 0.000 0.459 317 I N 4.054 124.717 120.570 0.156 0.000 2.416 317 I HA 0.140 4.286 4.170 -0.041 0.000 0.288 317 I C 0.286 176.490 176.117 0.144 0.000 1.051 317 I CA -0.234 61.169 61.300 0.171 0.000 1.375 317 I CB 0.125 38.272 38.000 0.245 0.000 1.407 317 I HN 0.432 nan 8.210 nan 0.000 0.516 318 I N 8.876 129.507 120.570 0.102 0.000 2.328 318 I HA 0.226 4.371 4.170 -0.041 0.000 0.287 318 I C -1.548 174.581 176.117 0.019 0.000 1.012 318 I CA -1.449 59.890 61.300 0.065 0.000 1.195 318 I CB 1.505 39.532 38.000 0.044 0.000 1.350 318 I HN 0.348 nan 8.210 nan 0.000 0.464 319 P HA -0.111 nan 4.420 nan 0.000 0.221 319 P C 0.255 177.490 177.300 -0.108 0.000 1.150 319 P CA 0.652 63.702 63.100 -0.083 0.000 0.800 319 P CB 0.034 31.737 31.700 0.004 0.000 0.787 320 N N -0.628 118.034 118.700 -0.062 0.000 2.666 320 N HA -0.110 4.605 4.740 -0.041 0.000 0.274 320 N C -2.221 173.228 175.510 -0.102 0.000 1.043 320 N CA 0.095 53.101 53.050 -0.073 0.000 0.782 320 N CB -0.835 37.603 38.487 -0.081 0.000 0.912 320 N HN 0.174 nan 8.380 nan 0.000 0.556 321 P HA 0.180 nan 4.420 nan 0.000 0.271 321 P C -0.268 176.984 177.300 -0.080 0.000 1.218 321 P CA 0.223 63.271 63.100 -0.088 0.000 0.780 321 P CB 0.972 32.640 31.700 -0.054 0.000 0.901 322 K N 1.250 121.592 120.400 -0.097 0.000 2.512 322 K HA 0.327 4.623 4.320 -0.041 0.000 0.263 322 K C -1.085 175.458 176.600 -0.094 0.000 0.966 322 K CA -0.667 55.576 56.287 -0.074 0.000 0.851 322 K CB 2.525 34.992 32.500 -0.056 0.000 1.395 322 K HN 0.498 nan 8.250 nan 0.000 0.440 323 E N 2.033 122.193 120.200 -0.067 0.000 2.155 323 E HA 0.391 4.716 4.350 -0.041 0.000 0.264 323 E C -1.413 175.166 176.600 -0.036 0.000 0.886 323 E CA -0.682 55.670 56.400 -0.080 0.000 0.752 323 E CB 1.480 31.145 29.700 -0.058 0.000 1.133 323 E HN 0.181 nan 8.360 nan 0.000 0.414 324 V N 4.203 124.092 119.914 -0.043 0.000 2.588 324 V HA 0.164 4.259 4.120 -0.041 0.000 0.304 324 V C -0.273 175.919 176.094 0.163 0.000 1.042 324 V CA -0.841 61.514 62.300 0.092 0.000 0.877 324 V CB 1.851 33.807 31.823 0.221 0.000 0.996 324 V HN 0.848 nan 8.190 nan 0.000 0.425 325 D N 3.823 124.330 120.400 0.177 0.000 2.733 325 D HA -0.218 4.398 4.640 -0.041 0.000 0.232 325 D C 1.327 177.715 176.300 0.146 0.000 1.161 325 D CA 1.902 56.017 54.000 0.193 0.000 0.653 325 D CB -0.993 39.985 40.800 0.297 0.000 1.052 325 D HN 1.450 nan 8.370 nan 0.000 0.424 326 G N -2.593 106.243 108.800 0.059 0.000 2.299 326 G HA2 -0.327 3.609 3.960 -0.041 0.000 0.237 326 G HA3 -0.327 3.609 3.960 -0.041 0.000 0.237 326 G C 0.373 175.234 174.900 -0.065 0.000 1.027 326 G CA 0.137 45.243 45.100 0.010 0.000 0.619 326 G HN 0.580 nan 8.290 nan 0.000 0.513 327 V N 2.356 122.178 119.914 -0.153 0.000 2.465 327 V HA 0.423 4.519 4.120 -0.041 0.000 0.279 327 V C 0.529 176.390 176.094 -0.388 0.000 1.045 327 V CA -0.559 61.522 62.300 -0.365 0.000 0.938 327 V CB 1.576 32.932 31.823 -0.777 0.000 0.986 327 V HN 0.311 nan 8.190 nan 0.000 0.467 328 K N 4.209 124.430 120.400 -0.298 0.000 2.312 328 K HA 0.536 4.831 4.320 -0.041 0.000 0.287 328 K C -0.397 176.020 176.600 -0.304 0.000 1.062 328 K CA -0.235 55.908 56.287 -0.240 0.000 0.934 328 K CB 1.393 33.807 32.500 -0.144 0.000 1.027 328 K HN 0.626 nan 8.250 nan 0.000 0.478 329 V N 0.885 120.628 119.914 -0.286 0.000 3.074 329 V HA 0.599 4.695 4.120 -0.041 0.000 0.314 329 V C -0.703 175.262 176.094 -0.214 0.000 1.117 329 V CA -1.254 60.869 62.300 -0.295 0.000 1.014 329 V CB 1.521 33.142 31.823 -0.336 0.000 1.057 329 V HN 0.577 nan 8.190 nan 0.000 0.438 330 L N 1.869 122.956 121.223 -0.227 0.000 2.325 330 L HA 0.623 4.939 4.340 -0.041 0.000 0.278 330 L C -0.191 176.465 176.870 -0.356 0.000 1.023 330 L CA -0.457 54.239 54.840 -0.241 0.000 0.811 330 L CB 1.860 43.782 42.059 -0.228 0.000 1.249 330 L HN 0.761 nan 8.230 nan 0.000 0.431 331 Q N 4.033 123.557 119.800 -0.459 0.000 3.122 331 Q HA 0.381 4.697 4.340 -0.041 0.000 0.282 331 Q C -1.105 174.576 176.000 -0.532 0.000 0.947 331 Q CA -0.329 54.897 55.803 -0.962 0.000 0.812 331 Q CB 1.226 29.468 28.738 -0.826 0.000 1.333 331 Q HN 0.538 nan 8.270 nan 0.000 0.430 332 L N 2.613 123.722 121.223 -0.189 0.000 2.584 332 L HA 0.041 4.356 4.340 -0.041 0.000 0.272 332 L C 0.706 177.758 176.870 0.302 0.000 1.195 332 L CA 0.855 55.721 54.840 0.042 0.000 0.920 332 L CB -0.275 41.808 42.059 0.040 0.000 1.173 332 L HN 0.547 nan 8.230 nan 0.000 0.489 333 E N 2.080 122.389 120.200 0.182 0.000 2.459 333 E HA 0.797 5.123 4.350 -0.041 0.000 0.275 333 E C -1.004 175.680 176.600 0.139 0.000 0.987 333 E CA -0.983 55.537 56.400 0.200 0.000 0.828 333 E CB 2.159 31.940 29.700 0.135 0.000 1.428 333 E HN 0.464 nan 8.360 nan 0.000 0.457 334 T N -2.600 112.023 114.554 0.115 0.000 2.865 334 T HA 0.803 5.129 4.350 -0.041 0.000 0.294 334 T C -0.921 173.828 174.700 0.083 0.000 1.119 334 T CA -0.734 61.444 62.100 0.129 0.000 1.007 334 T CB 1.534 70.518 68.868 0.193 0.000 1.225 334 T HN 0.806 nan 8.240 nan 0.000 0.515 335 A N 0.157 123.078 122.820 0.168 0.000 2.342 335 A HA 0.856 5.152 4.320 -0.041 0.000 0.323 335 A C 1.329 179.163 177.584 0.417 0.000 1.125 335 A CA -0.428 51.767 52.037 0.264 0.000 0.785 335 A CB 0.998 20.162 19.000 0.275 0.000 1.221 335 A HN 1.488 nan 8.150 nan 0.000 0.463 336 A N 1.969 125.122 122.820 0.554 0.000 1.933 336 A HA 0.103 4.398 4.320 -0.041 0.000 0.218 336 A C 2.052 179.955 177.584 0.531 0.000 1.175 336 A CA 2.294 54.627 52.037 0.495 0.000 0.628 336 A CB -0.941 18.171 19.000 0.187 0.000 0.814 336 A HN 1.500 nan 8.150 nan 0.000 0.444 337 G N -0.762 108.254 108.800 0.360 0.000 2.443 337 G HA2 0.080 4.016 3.960 -0.041 0.000 0.219 337 G HA3 0.080 4.016 3.960 -0.041 0.000 0.219 337 G C 1.534 176.556 174.900 0.203 0.000 1.131 337 G CA 1.087 46.366 45.100 0.298 0.000 0.775 337 G HN 0.785 nan 8.290 nan 0.000 0.547 338 A N 0.783 123.739 122.820 0.227 0.000 2.119 338 A HA 0.460 4.755 4.320 -0.041 0.000 0.217 338 A C 2.556 180.235 177.584 0.159 0.000 1.153 338 A CA 1.552 53.682 52.037 0.154 0.000 0.692 338 A CB -0.318 18.794 19.000 0.187 0.000 0.799 338 A HN 0.620 nan 8.150 nan 0.000 0.458 339 A N -0.241 122.746 122.820 0.277 0.000 2.168 339 A HA 0.063 4.358 4.320 -0.041 0.000 0.215 339 A C 1.873 179.476 177.584 0.032 0.000 1.152 339 A CA 0.867 53.128 52.037 0.373 0.000 0.716 339 A CB -0.618 18.640 19.000 0.429 0.000 0.794 339 A HN 0.600 nan 8.150 nan 0.000 0.465 340 I N 0.527 120.814 120.570 -0.471 0.000 2.248 340 I HA -0.327 3.819 4.170 -0.041 0.000 0.248 340 I C 2.454 178.343 176.117 -0.381 0.000 1.107 340 I CA 1.941 62.681 61.300 -0.934 0.000 1.373 340 I CB -0.031 37.488 38.000 -0.801 0.000 1.055 340 I HN 0.562 nan 8.210 nan 0.000 0.418 341 R N -0.479 119.789 120.500 -0.386 0.000 2.323 341 R HA -0.054 4.261 4.340 -0.041 0.000 0.198 341 R C 1.077 177.087 176.300 -0.483 0.000 0.988 341 R CA 0.905 56.743 56.100 -0.435 0.000 1.041 341 R CB -0.494 29.493 30.300 -0.522 0.000 0.926 341 R HN 0.274 nan 8.270 nan 0.000 0.476 342 F N -0.387 119.584 119.950 0.035 0.000 2.731 342 F HA 0.368 4.870 4.527 -0.041 0.000 0.298 342 F C 0.278 175.998 175.800 -0.133 0.000 1.106 342 F CA -0.792 57.173 58.000 -0.058 0.000 1.329 342 F CB 0.193 39.111 39.000 -0.137 0.000 1.100 342 F HN -0.174 nan 8.300 nan 0.000 0.592 343 F N 0.432 120.408 119.950 0.043 0.000 2.403 343 F HA 0.319 4.822 4.527 -0.040 0.000 0.326 343 F C 0.497 176.327 175.800 0.051 0.000 1.081 343 F CA -1.101 56.939 58.000 0.066 0.000 1.041 343 F CB 0.520 39.593 39.000 0.121 0.000 1.234 343 F HN -0.282 nan 8.300 nan 0.000 0.503 344 D N 1.004 121.546 120.400 0.237 0.000 2.255 344 D HA 0.073 4.689 4.640 -0.041 0.000 0.249 344 D C 0.218 176.622 176.300 0.174 0.000 1.078 344 D CA 0.172 54.264 54.000 0.155 0.000 0.896 344 D CB 0.683 41.547 40.800 0.107 0.000 1.194 344 D HN 0.490 nan 8.370 nan 0.000 0.429 345 N N 0.298 119.070 118.700 0.121 0.000 2.721 345 N HA -0.232 4.483 4.740 -0.041 0.000 0.249 345 N C -1.035 174.558 175.510 0.139 0.000 1.072 345 N CA 0.669 53.787 53.050 0.113 0.000 0.710 345 N CB -0.817 37.735 38.487 0.109 0.000 0.993 345 N HN 0.523 nan 8.380 nan 0.000 0.547 346 A N 0.360 123.263 122.820 0.139 0.000 2.425 346 A HA 0.540 4.835 4.320 -0.041 0.000 0.249 346 A C 0.859 178.501 177.584 0.096 0.000 1.084 346 A CA 0.071 52.196 52.037 0.146 0.000 0.781 346 A CB 0.227 19.281 19.000 0.090 0.000 1.019 346 A HN 0.610 nan 8.150 nan 0.000 0.490 347 I N -0.997 119.642 120.570 0.114 0.000 3.042 347 I HA 0.881 5.027 4.170 -0.041 0.000 0.310 347 I C 0.268 176.427 176.117 0.070 0.000 1.117 347 I CA -1.086 60.251 61.300 0.063 0.000 1.003 347 I CB 2.158 40.173 38.000 0.025 0.000 1.228 347 I HN 0.623 nan 8.210 nan 0.000 0.443 348 G N 1.227 110.042 108.800 0.026 0.000 2.462 348 G HA2 0.588 4.524 3.960 -0.041 0.000 0.319 348 G HA3 0.588 4.524 3.960 -0.041 0.000 0.319 348 G C -1.338 173.543 174.900 -0.032 0.000 1.171 348 G CA -0.764 44.346 45.100 0.018 0.000 0.920 348 G HN 0.671 nan 8.290 nan 0.000 0.499 349 V N 0.861 120.754 119.914 -0.036 0.000 2.588 349 V HA 0.517 4.612 4.120 -0.041 0.000 0.304 349 V C -0.998 175.075 176.094 -0.036 0.000 1.042 349 V CA -1.217 61.049 62.300 -0.056 0.000 0.877 349 V CB 1.849 33.621 31.823 -0.084 0.000 0.996 349 V HN 0.664 nan 8.190 nan 0.000 0.425 350 N N 5.311 123.999 118.700 -0.021 0.000 2.469 350 N HA 0.343 5.059 4.740 -0.041 0.000 0.239 350 N C -0.507 174.994 175.510 -0.014 0.000 1.053 350 N CA -0.033 52.999 53.050 -0.030 0.000 0.937 350 N CB 1.102 39.581 38.487 -0.014 0.000 1.163 350 N HN 0.725 nan 8.380 nan 0.000 0.509 351 V N 2.278 122.138 119.914 -0.089 0.000 2.713 351 V HA 0.764 4.860 4.120 -0.041 0.000 0.307 351 V C -2.374 173.643 176.094 -0.128 0.000 1.052 351 V CA -2.335 59.854 62.300 -0.185 0.000 0.967 351 V CB 1.304 32.955 31.823 -0.288 0.000 1.019 351 V HN 0.392 nan 8.190 nan 0.000 0.459 352 P HA 0.275 nan 4.420 nan 0.000 0.269 352 P C 0.352 177.647 177.300 -0.007 0.000 1.215 352 P CA -0.265 62.812 63.100 -0.040 0.000 0.780 352 P CB 0.457 32.138 31.700 -0.033 0.000 0.898 353 R N 1.627 122.162 120.500 0.058 0.000 2.293 353 R HA -0.107 4.208 4.340 -0.041 0.000 0.219 353 R C 1.692 178.084 176.300 0.154 0.000 1.091 353 R CA 1.394 57.575 56.100 0.135 0.000 1.004 353 R CB -0.420 29.988 30.300 0.180 0.000 0.865 353 R HN 0.595 nan 8.270 nan 0.000 0.469 354 S N -0.042 115.726 115.700 0.113 0.000 2.440 354 S HA -0.152 4.293 4.470 -0.041 0.000 0.238 354 S C 1.632 176.331 174.600 0.165 0.000 1.010 354 S CA 0.830 59.117 58.200 0.145 0.000 0.972 354 S CB -0.209 63.072 63.200 0.135 0.000 0.774 354 S HN 0.407 nan 8.310 nan 0.000 0.501 355 R N -0.476 120.096 120.500 0.119 0.000 2.310 355 R HA 0.286 4.602 4.340 -0.041 0.000 0.202 355 R C -0.610 175.826 176.300 0.227 0.000 0.933 355 R CA 0.133 56.315 56.100 0.137 0.000 1.054 355 R CB 0.019 30.340 30.300 0.035 0.000 0.985 355 R HN 0.479 nan 8.270 nan 0.000 0.489 356 F N 1.183 121.157 119.950 0.039 0.000 2.564 356 F HA 0.281 4.783 4.527 -0.042 0.000 0.368 356 F C -1.171 174.666 175.800 0.060 0.000 1.127 356 F CA -1.523 56.500 58.000 0.039 0.000 1.170 356 F CB 0.874 39.884 39.000 0.016 0.000 1.397 356 F HN -0.232 nan 8.300 nan 0.000 0.493 357 L N 8.896 129.961 121.223 -0.264 0.000 2.495 357 L HA 0.571 4.887 4.340 -0.041 0.000 0.248 357 L C -2.600 174.050 176.870 -0.368 0.000 1.229 357 L CA -2.185 52.476 54.840 -0.299 0.000 0.942 357 L CB 0.469 42.420 42.059 -0.180 0.000 1.242 357 L HN 0.182 nan 8.230 nan 0.000 0.484 358 P HA 0.159 nan 4.420 nan 0.000 0.274 358 P C -0.916 176.250 177.300 -0.223 0.000 1.231 358 P CA -0.132 62.731 63.100 -0.395 0.000 0.790 358 P CB 1.860 33.262 31.700 -0.496 0.000 0.951 359 V N 4.409 124.247 119.914 -0.127 0.000 2.304 359 V HA 0.201 4.297 4.120 -0.041 0.000 0.278 359 V C 0.995 177.039 176.094 -0.083 0.000 1.018 359 V CA -0.177 62.092 62.300 -0.052 0.000 0.814 359 V CB 0.981 32.911 31.823 0.179 0.000 1.021 359 V HN 0.534 nan 8.190 nan 0.000 0.440 360 K N 2.359 122.705 120.400 -0.091 0.000 2.399 360 K HA 0.571 4.867 4.320 -0.041 0.000 0.196 360 K C 0.478 177.037 176.600 -0.068 0.000 1.103 360 K CA 0.595 56.837 56.287 -0.076 0.000 0.986 360 K CB 1.694 34.159 32.500 -0.057 0.000 0.952 360 K HN 0.637 nan 8.250 nan 0.000 0.541 361 A N -0.238 122.528 122.820 -0.090 0.000 2.569 361 A HA 0.489 4.785 4.320 -0.041 0.000 0.290 361 A C 0.800 178.267 177.584 -0.194 0.000 1.136 361 A CA -0.433 51.541 52.037 -0.104 0.000 0.710 361 A CB 0.993 19.947 19.000 -0.077 0.000 1.303 361 A HN -0.078 nan 8.150 nan 0.000 0.413 362 S N 0.263 115.816 115.700 -0.245 0.000 2.387 362 S HA -0.199 4.247 4.470 -0.041 0.000 0.230 362 S C 2.232 176.453 174.600 -0.632 0.000 1.035 362 S CA 2.282 60.143 58.200 -0.566 0.000 1.014 362 S CB -0.445 62.498 63.200 -0.429 0.000 0.836 362 S HN 1.260 nan 8.310 nan 0.000 0.466 363 S N 1.962 117.478 115.700 -0.307 0.000 2.400 363 S HA -0.182 4.264 4.470 -0.041 0.000 0.232 363 S C 1.298 175.761 174.600 -0.228 0.000 1.025 363 S CA 1.373 59.438 58.200 -0.224 0.000 0.993 363 S CB -0.499 62.624 63.200 -0.129 0.000 0.808 363 S HN 0.442 nan 8.310 nan 0.000 0.478 364 D N 1.569 121.836 120.400 -0.223 0.000 2.183 364 D HA 0.097 4.713 4.640 -0.041 0.000 0.203 364 D C 1.980 178.140 176.300 -0.233 0.000 0.969 364 D CA 0.644 54.529 54.000 -0.193 0.000 0.842 364 D CB -0.276 40.429 40.800 -0.158 0.000 0.957 364 D HN 0.387 nan 8.370 nan 0.000 0.484 365 L N 0.625 121.651 121.223 -0.329 0.000 2.083 365 L HA -0.122 4.194 4.340 -0.041 0.000 0.209 365 L C 2.556 179.295 176.870 -0.219 0.000 1.083 365 L CA 0.524 55.167 54.840 -0.329 0.000 0.752 365 L CB -0.255 41.493 42.059 -0.518 0.000 0.899 365 L HN 0.056 nan 8.230 nan 0.000 0.433 366 L N -0.324 120.753 121.223 -0.244 0.000 2.017 366 L HA -0.252 4.064 4.340 -0.041 0.000 0.208 366 L C 2.541 179.343 176.870 -0.113 0.000 1.073 366 L CA 1.333 56.126 54.840 -0.078 0.000 0.745 366 L CB -0.106 41.861 42.059 -0.154 0.000 0.894 366 L HN 0.183 nan 8.230 nan 0.000 0.432 367 L N -0.619 120.534 121.223 -0.116 0.000 1.990 367 L HA -0.247 4.069 4.340 -0.041 0.000 0.213 367 L C 2.582 179.446 176.870 -0.010 0.000 1.072 367 L CA 1.874 56.689 54.840 -0.041 0.000 0.755 367 L CB -0.866 41.169 42.059 -0.039 0.000 0.889 367 L HN 0.388 nan 8.230 nan 0.000 0.432 368 V N -3.425 116.394 119.914 -0.159 0.000 2.871 368 V HA -0.147 3.949 4.120 -0.041 0.000 0.256 368 V C 1.801 177.819 176.094 -0.126 0.000 1.082 368 V CA 1.037 63.165 62.300 -0.287 0.000 1.105 368 V CB -0.484 31.073 31.823 -0.442 0.000 0.713 368 V HN 0.496 nan 8.190 nan 0.000 0.473 369 Q N 1.787 121.538 119.800 -0.081 0.000 2.403 369 Q HA 0.198 4.513 4.340 -0.041 0.000 0.203 369 Q C 1.249 177.232 176.000 -0.027 0.000 0.932 369 Q CA 0.551 56.327 55.803 -0.046 0.000 0.945 369 Q CB 0.300 29.029 28.738 -0.015 0.000 1.045 369 Q HN 0.887 nan 8.270 nan 0.000 0.511 370 S N 0.541 116.234 115.700 -0.010 0.000 2.694 370 S HA 0.044 4.489 4.470 -0.041 0.000 0.278 370 S C 0.819 175.424 174.600 0.008 0.000 1.152 370 S CA -0.364 57.824 58.200 -0.022 0.000 1.010 370 S CB 0.799 63.977 63.200 -0.036 0.000 1.104 370 S HN 0.214 nan 8.310 nan 0.000 0.547 371 D N -0.443 119.947 120.400 -0.017 0.000 2.378 371 D HA -0.063 4.553 4.640 -0.041 0.000 0.227 371 D C 1.442 177.707 176.300 -0.059 0.000 1.012 371 D CA 0.181 54.165 54.000 -0.026 0.000 0.905 371 D CB -0.439 40.344 40.800 -0.028 0.000 0.895 371 D HN 0.353 nan 8.370 nan 0.000 0.532 372 L N -1.015 120.172 121.223 -0.059 0.000 2.275 372 L HA 0.055 4.371 4.340 -0.041 0.000 0.215 372 L C -0.088 176.489 176.870 -0.489 0.000 1.119 372 L CA 1.062 55.779 54.840 -0.204 0.000 0.790 372 L CB -0.197 41.797 42.059 -0.108 0.000 0.919 372 L HN -0.016 nan 8.230 nan 0.000 0.443 373 Y N -2.281 117.972 120.300 -0.079 0.000 2.609 373 Y HA 0.557 5.081 4.550 -0.044 0.000 0.342 373 Y C 0.327 176.176 175.900 -0.085 0.000 1.058 373 Y CA -0.825 57.217 58.100 -0.097 0.000 1.055 373 Y CB 1.731 40.110 38.460 -0.136 0.000 1.292 373 Y HN -0.165 nan 8.280 nan 0.000 0.476 374 T N -1.121 113.480 114.554 0.079 0.000 2.865 374 T HA 0.638 4.964 4.350 -0.041 0.000 0.294 374 T C -1.931 172.777 174.700 0.012 0.000 1.119 374 T CA -0.882 61.236 62.100 0.031 0.000 1.007 374 T CB 1.718 70.594 68.868 0.012 0.000 1.225 374 T HN 0.425 nan 8.240 nan 0.000 0.515 375 L N 1.717 122.939 121.223 -0.001 0.000 2.272 375 L HA 0.710 5.026 4.340 -0.041 0.000 0.289 375 L C -1.120 175.769 176.870 0.033 0.000 1.032 375 L CA -0.506 54.330 54.840 -0.006 0.000 0.810 375 L CB 1.123 43.172 42.059 -0.017 0.000 1.205 375 L HN 0.680 nan 8.230 nan 0.000 0.422 376 V N 4.582 124.540 119.914 0.074 0.000 2.376 376 V HA 0.374 4.469 4.120 -0.041 0.000 0.287 376 V C -0.597 175.579 176.094 0.136 0.000 1.015 376 V CA -0.755 61.606 62.300 0.103 0.000 0.834 376 V CB 1.265 33.164 31.823 0.126 0.000 1.001 376 V HN 0.807 nan 8.190 nan 0.000 0.428 377 D N 4.230 124.685 120.400 0.092 0.000 2.723 377 D HA -0.192 4.423 4.640 -0.041 0.000 0.236 377 D C 1.349 177.716 176.300 0.112 0.000 1.138 377 D CA 1.733 55.785 54.000 0.086 0.000 0.676 377 D CB -1.137 39.709 40.800 0.076 0.000 1.069 377 D HN 1.441 nan 8.370 nan 0.000 0.430 378 G N -0.641 108.220 108.800 0.103 0.000 2.179 378 G HA2 -0.339 3.596 3.960 -0.041 0.000 0.260 378 G HA3 -0.339 3.596 3.960 -0.041 0.000 0.260 378 G C 0.040 175.043 174.900 0.173 0.000 0.977 378 G CA 0.303 45.465 45.100 0.104 0.000 0.641 378 G HN 0.522 nan 8.290 nan 0.000 0.533 379 F N 1.716 121.678 119.950 0.020 0.000 2.436 379 F HA 0.650 5.155 4.527 -0.037 0.000 0.340 379 F C 0.341 176.161 175.800 0.032 0.000 1.113 379 F CA -1.537 56.480 58.000 0.028 0.000 1.022 379 F CB 1.861 40.888 39.000 0.044 0.000 1.128 379 F HN 0.031 nan 8.300 nan 0.000 0.466 380 V N 5.710 125.218 119.914 -0.678 0.000 2.421 380 V HA 0.156 4.252 4.120 -0.041 0.000 0.271 380 V C 0.054 175.685 176.094 -0.772 0.000 1.031 380 V CA 0.328 62.276 62.300 -0.588 0.000 1.032 380 V CB 0.095 31.607 31.823 -0.518 0.000 1.009 380 V HN 0.838 nan 8.190 nan 0.000 0.477 381 T N 6.543 120.962 114.554 -0.226 0.000 2.786 381 T HA 0.367 4.693 4.350 -0.041 0.000 0.283 381 T C 0.114 174.834 174.700 0.034 0.000 0.992 381 T CA -0.537 61.519 62.100 -0.073 0.000 0.954 381 T CB 0.906 69.818 68.868 0.073 0.000 0.934 381 T HN 0.648 nan 8.240 nan 0.000 0.440 382 R N 2.885 123.356 120.500 -0.048 0.000 2.590 382 R HA 0.100 4.415 4.340 -0.041 0.000 0.274 382 R C 0.421 176.552 176.300 -0.282 0.000 1.061 382 R CA -0.462 55.354 56.100 -0.473 0.000 1.081 382 R CB 0.331 30.402 30.300 -0.380 0.000 0.984 382 R HN 0.468 nan 8.270 nan 0.000 0.448 383 N N 3.038 121.523 118.700 -0.359 0.000 2.438 383 N HA -0.050 4.666 4.740 -0.041 0.000 0.267 383 N C -0.004 175.421 175.510 -0.141 0.000 1.222 383 N CA 0.588 53.523 53.050 -0.192 0.000 0.930 383 N CB 0.890 39.267 38.487 -0.185 0.000 1.083 383 N HN 0.528 nan 8.380 nan 0.000 0.476 384 K N 2.645 122.997 120.400 -0.080 0.000 2.365 384 K HA -0.006 4.290 4.320 -0.041 0.000 0.199 384 K C 1.467 178.039 176.600 -0.045 0.000 1.045 384 K CA 0.854 57.110 56.287 -0.051 0.000 0.962 384 K CB 0.116 32.603 32.500 -0.023 0.000 0.759 384 K HN 0.623 nan 8.250 nan 0.000 0.469 385 A N 1.617 124.407 122.820 -0.050 0.000 2.067 385 A HA -0.131 4.164 4.320 -0.041 0.000 0.219 385 A C 1.193 178.751 177.584 -0.042 0.000 1.158 385 A CA 0.456 52.470 52.037 -0.039 0.000 0.661 385 A CB -0.309 18.669 19.000 -0.036 0.000 0.801 385 A HN 0.208 nan 8.150 nan 0.000 0.452 386 R N 0.149 120.612 120.500 -0.061 0.000 2.489 386 R HA 0.197 4.513 4.340 -0.041 0.000 0.287 386 R C 0.814 177.092 176.300 -0.037 0.000 1.053 386 R CA 0.665 56.732 56.100 -0.055 0.000 1.036 386 R CB 0.375 30.627 30.300 -0.081 0.000 0.966 386 R HN 0.270 nan 8.270 nan 0.000 0.432 387 T N 2.545 117.084 114.554 -0.025 0.000 2.643 387 T HA -0.119 4.206 4.350 -0.041 0.000 0.256 387 T C 0.603 175.297 174.700 -0.010 0.000 1.061 387 T CA 0.824 62.916 62.100 -0.014 0.000 1.163 387 T CB -0.282 68.581 68.868 -0.008 0.000 0.865 387 T HN 0.574 nan 8.240 nan 0.000 0.407 388 N N 2.508 121.203 118.700 -0.009 0.000 2.411 388 N HA 0.015 4.730 4.740 -0.041 0.000 0.265 388 N C -2.162 173.346 175.510 -0.003 0.000 1.266 388 N CA -1.445 51.604 53.050 -0.001 0.000 0.889 388 N CB 1.332 39.820 38.487 0.001 0.000 1.069 388 N HN 0.047 nan 8.380 nan 0.000 0.476 389 P HA -0.037 nan 4.420 nan 0.000 0.226 389 P C 0.051 177.368 177.300 0.028 0.000 1.153 389 P CA 0.655 63.765 63.100 0.016 0.000 0.777 389 P CB 0.295 32.011 31.700 0.027 0.000 0.794 390 S N 0.103 115.820 115.700 0.030 0.000 2.562 390 S HA 0.259 4.705 4.470 -0.041 0.000 0.275 390 S C 0.261 174.880 174.600 0.031 0.000 1.281 390 S CA -0.692 57.533 58.200 0.042 0.000 1.045 390 S CB -0.110 63.115 63.200 0.042 0.000 0.962 390 S HN -0.140 nan 8.310 nan 0.000 0.503 391 N N 3.945 122.672 118.700 0.045 0.000 2.503 391 N HA 0.395 5.111 4.740 -0.041 0.000 0.267 391 N C -2.432 173.091 175.510 0.022 0.000 1.214 391 N CA -1.305 51.767 53.050 0.038 0.000 0.959 391 N CB 0.305 38.833 38.487 0.067 0.000 1.142 391 N HN 0.528 nan 8.380 nan 0.000 0.455 392 P HA 0.023 nan 4.420 nan 0.000 0.271 392 P C -0.298 177.001 177.300 -0.002 0.000 1.218 392 P CA -0.248 62.853 63.100 0.002 0.000 0.780 392 P CB 0.592 32.288 31.700 -0.007 0.000 0.901 393 S N 2.306 118.005 115.700 -0.002 0.000 2.531 393 S HA 0.324 4.769 4.470 -0.041 0.000 0.279 393 S C -0.083 174.505 174.600 -0.020 0.000 1.305 393 S CA -0.547 57.649 58.200 -0.007 0.000 1.058 393 S CB -0.581 62.618 63.200 -0.001 0.000 0.899 393 S HN 0.189 nan 8.310 nan 0.000 0.493 394 I N 4.297 124.846 120.570 -0.034 0.000 2.418 394 I HA 0.422 4.568 4.170 -0.041 0.000 0.287 394 I C -0.073 176.012 176.117 -0.052 0.000 1.008 394 I CA -0.443 60.826 61.300 -0.052 0.000 1.104 394 I CB 1.444 39.395 38.000 -0.082 0.000 1.264 394 I HN 0.796 nan 8.210 nan 0.000 0.438 395 E N 7.788 127.960 120.200 -0.047 0.000 2.218 395 E HA 0.683 5.008 4.350 -0.041 0.000 0.263 395 E C -1.901 174.660 176.600 -0.065 0.000 0.879 395 E CA -0.545 55.831 56.400 -0.040 0.000 0.762 395 E CB 1.732 31.422 29.700 -0.016 0.000 1.166 395 E HN 0.553 nan 8.360 nan 0.000 0.415 396 L N 3.254 124.431 121.223 -0.076 0.000 2.354 396 L HA 0.636 4.952 4.340 -0.041 0.000 0.269 396 L C 0.834 177.724 176.870 0.033 0.000 1.005 396 L CA -1.170 53.589 54.840 -0.136 0.000 0.819 396 L CB 1.903 43.785 42.059 -0.294 0.000 1.311 396 L HN 0.691 nan 8.230 nan 0.000 0.423 397 G N 0.866 109.746 108.800 0.134 0.000 2.653 397 G HA2 0.250 4.186 3.960 -0.041 0.000 0.265 397 G HA3 0.250 4.186 3.960 -0.041 0.000 0.265 397 G C -1.594 173.451 174.900 0.241 0.000 1.237 397 G CA -0.782 44.432 45.100 0.189 0.000 0.946 397 G HN 0.529 nan 8.290 nan 0.000 0.522 398 P HA -0.051 nan 4.420 nan 0.000 0.225 398 P C 0.968 178.325 177.300 0.096 0.000 1.148 398 P CA 0.888 64.055 63.100 0.112 0.000 0.779 398 P CB 0.295 32.035 31.700 0.067 0.000 0.780 399 E N -0.611 119.638 120.200 0.081 0.000 2.219 399 E HA -0.139 4.186 4.350 -0.041 0.000 0.198 399 E C 1.101 177.542 176.600 -0.266 0.000 0.998 399 E CA 1.177 57.500 56.400 -0.128 0.000 0.818 399 E CB -0.858 28.678 29.700 -0.273 0.000 0.741 399 E HN 0.410 nan 8.360 nan 0.000 0.477 400 F N -0.357 119.603 119.950 0.017 0.000 2.664 400 F HA 0.247 4.750 4.527 -0.041 0.000 0.303 400 F C 1.835 177.703 175.800 0.113 0.000 1.092 400 F CA -0.247 57.816 58.000 0.106 0.000 1.305 400 F CB 0.284 39.407 39.000 0.205 0.000 1.054 400 F HN -0.140 nan 8.300 nan 0.000 0.565 401 K N 1.761 122.275 120.400 0.191 0.000 2.026 401 K HA -0.169 4.126 4.320 -0.041 0.000 0.208 401 K C 1.061 177.714 176.600 0.088 0.000 1.048 401 K CA 0.977 57.334 56.287 0.115 0.000 0.929 401 K CB -0.016 32.528 32.500 0.074 0.000 0.713 401 K HN 0.094 nan 8.250 nan 0.000 0.439 402 K N 0.878 121.330 120.400 0.086 0.000 2.322 402 K HA 0.024 4.319 4.320 -0.041 0.000 0.283 402 K C 1.002 177.679 176.600 0.129 0.000 1.042 402 K CA -0.309 56.025 56.287 0.078 0.000 0.958 402 K CB 1.348 33.882 32.500 0.056 0.000 0.984 402 K HN -0.124 nan 8.250 nan 0.000 0.473 403 V N 4.500 124.480 119.914 0.110 0.000 2.278 403 V HA -0.366 3.729 4.120 -0.041 0.000 0.251 403 V C 2.294 178.520 176.094 0.220 0.000 1.062 403 V CA 2.445 64.844 62.300 0.166 0.000 1.038 403 V CB -1.006 30.880 31.823 0.104 0.000 0.646 403 V HN 1.027 nan 8.190 nan 0.000 0.447 404 A N 0.573 123.474 122.820 0.135 0.000 1.917 404 A HA -0.295 4.001 4.320 -0.041 0.000 0.219 404 A C 2.517 180.160 177.584 0.099 0.000 1.182 404 A CA 3.098 55.200 52.037 0.108 0.000 0.633 404 A CB -1.085 17.958 19.000 0.072 0.000 0.819 404 A HN 0.698 nan 8.150 nan 0.000 0.448 405 T N -3.364 111.239 114.554 0.081 0.000 2.770 405 T HA -0.140 4.185 4.350 -0.041 0.000 0.263 405 T C 1.734 176.406 174.700 -0.047 0.000 1.039 405 T CA 1.402 63.493 62.100 -0.015 0.000 1.142 405 T CB -0.638 68.191 68.868 -0.065 0.000 0.868 405 T HN 0.401 nan 8.240 nan 0.000 0.435 406 F N 2.617 122.567 119.950 -0.000 0.000 2.045 406 F HA -0.123 4.379 4.527 -0.041 0.000 0.297 406 F C 1.994 177.944 175.800 0.250 0.000 1.114 406 F CA 1.452 59.574 58.000 0.204 0.000 1.207 406 F CB -0.730 38.410 39.000 0.232 0.000 0.964 406 F HN 0.110 nan 8.300 nan 0.000 0.486 407 L N 0.165 121.391 121.223 0.006 0.000 2.046 407 L HA -0.234 4.081 4.340 -0.041 0.000 0.208 407 L C 2.817 179.662 176.870 -0.041 0.000 1.077 407 L CA 1.583 56.369 54.840 -0.090 0.000 0.747 407 L CB -1.070 41.038 42.059 0.082 0.000 0.896 407 L HN 0.427 nan 8.230 nan 0.000 0.432 408 S N -0.029 115.671 115.700 0.000 0.000 2.399 408 S HA -0.203 4.243 4.470 -0.041 0.000 0.231 408 S C 1.971 176.613 174.600 0.071 0.000 1.022 408 S CA 0.883 59.131 58.200 0.080 0.000 0.983 408 S CB -0.355 62.929 63.200 0.140 0.000 0.803 408 S HN 0.402 nan 8.310 nan 0.000 0.480 409 R N -0.373 119.969 120.500 -0.264 0.000 2.310 409 R HA 0.303 4.618 4.340 -0.041 0.000 0.202 409 R C -0.825 175.237 176.300 -0.397 0.000 0.933 409 R CA 0.188 55.980 56.100 -0.514 0.000 1.054 409 R CB 0.017 29.659 30.300 -1.097 0.000 0.985 409 R HN 0.400 nan 8.270 nan 0.000 0.489 410 F N 0.064 119.986 119.950 -0.047 0.000 2.513 410 F HA 0.316 4.819 4.527 -0.039 0.000 0.358 410 F C 0.857 176.649 175.800 -0.013 0.000 1.118 410 F CA -0.967 57.004 58.000 -0.048 0.000 1.037 410 F CB 1.522 40.334 39.000 -0.313 0.000 1.276 410 F HN -0.318 nan 8.300 nan 0.000 0.446 411 K N 0.809 121.333 120.400 0.206 0.000 2.103 411 K HA -0.080 4.216 4.320 -0.041 0.000 0.207 411 K C 0.662 177.331 176.600 0.115 0.000 1.048 411 K CA 1.333 57.704 56.287 0.140 0.000 0.930 411 K CB 0.070 32.645 32.500 0.125 0.000 0.716 411 K HN 0.604 nan 8.250 nan 0.000 0.444 412 S N -0.436 115.348 115.700 0.139 0.000 2.595 412 S HA 0.407 4.853 4.470 -0.041 0.000 0.281 412 S C -0.399 174.243 174.600 0.070 0.000 1.117 412 S CA -1.151 57.098 58.200 0.081 0.000 0.873 412 S CB 1.487 64.723 63.200 0.060 0.000 1.108 412 S HN -0.057 nan 8.310 nan 0.000 0.477 413 I N 2.348 122.892 120.570 -0.043 0.000 2.517 413 I HA 0.283 4.428 4.170 -0.041 0.000 0.285 413 I C -2.096 173.957 176.117 -0.107 0.000 1.106 413 I CA -1.771 59.417 61.300 -0.187 0.000 1.402 413 I CB -0.541 37.340 38.000 -0.198 0.000 1.399 413 I HN 0.497 nan 8.210 nan 0.000 0.535 414 P HA 0.011 nan 4.420 nan 0.000 0.269 414 P C 0.024 177.297 177.300 -0.047 0.000 1.217 414 P CA -0.167 62.917 63.100 -0.026 0.000 0.783 414 P CB 0.513 32.206 31.700 -0.012 0.000 0.898 415 S N 1.364 117.059 115.700 -0.008 0.000 2.531 415 S HA 0.217 4.662 4.470 -0.041 0.000 0.279 415 S C 0.799 175.389 174.600 -0.018 0.000 1.305 415 S CA -0.377 57.814 58.200 -0.014 0.000 1.058 415 S CB -0.859 62.342 63.200 0.002 0.000 0.899 415 S HN 0.436 nan 8.310 nan 0.000 0.493 416 I N 2.593 123.145 120.570 -0.031 0.000 4.026 416 I HA 0.305 4.451 4.170 -0.041 0.000 0.324 416 I C 0.653 176.752 176.117 -0.029 0.000 1.474 416 I CA -0.356 60.926 61.300 -0.030 0.000 1.107 416 I CB 0.139 38.111 38.000 -0.046 0.000 1.345 416 I HN 0.412 nan 8.210 nan 0.000 0.531 417 V N 1.679 121.574 119.914 -0.033 0.000 2.594 417 V HA -0.168 3.927 4.120 -0.041 0.000 0.253 417 V C 1.994 178.070 176.094 -0.029 0.000 1.069 417 V CA 2.097 64.372 62.300 -0.042 0.000 1.082 417 V CB -0.601 31.195 31.823 -0.045 0.000 0.680 417 V HN 0.534 nan 8.190 nan 0.000 0.469 418 E N -0.613 119.577 120.200 -0.017 0.000 2.465 418 E HA 0.166 4.492 4.350 -0.041 0.000 0.195 418 E C 0.145 176.744 176.600 -0.002 0.000 1.028 418 E CA -0.379 56.016 56.400 -0.008 0.000 0.899 418 E CB 0.648 30.347 29.700 -0.002 0.000 1.032 418 E HN 0.349 nan 8.360 nan 0.000 0.468 419 L N 1.208 122.427 121.223 -0.005 0.000 2.349 419 L HA 0.101 4.416 4.340 -0.041 0.000 0.275 419 L C 0.542 177.412 176.870 -0.000 0.000 1.115 419 L CA 0.428 55.269 54.840 0.000 0.000 0.820 419 L CB 0.918 42.974 42.059 -0.005 0.000 1.135 419 L HN -0.150 nan 8.230 nan 0.000 0.445 420 D N 0.904 121.308 120.400 0.006 0.000 2.369 420 D HA 0.120 4.736 4.640 -0.041 0.000 0.231 420 D C -0.107 176.197 176.300 0.006 0.000 0.967 420 D CA 1.121 55.125 54.000 0.007 0.000 0.905 420 D CB 0.378 41.184 40.800 0.010 0.000 1.044 420 D HN 0.580 nan 8.370 nan 0.000 0.487 421 S N -0.290 115.416 115.700 0.009 0.000 2.537 421 S HA 0.548 4.993 4.470 -0.041 0.000 0.271 421 S C -1.498 173.109 174.600 0.013 0.000 1.148 421 S CA -1.014 57.191 58.200 0.007 0.000 0.868 421 S CB 2.142 65.347 63.200 0.009 0.000 1.115 421 S HN 0.034 nan 8.310 nan 0.000 0.461 422 L N 1.515 122.741 121.223 0.006 0.000 2.385 422 L HA 0.790 5.106 4.340 -0.041 0.000 0.273 422 L C -0.870 176.006 176.870 0.009 0.000 0.990 422 L CA -0.325 54.525 54.840 0.018 0.000 0.821 422 L CB 1.766 43.829 42.059 0.007 0.000 1.279 422 L HN 0.974 nan 8.230 nan 0.000 0.412 423 K N 4.231 124.646 120.400 0.026 0.000 2.376 423 K HA 0.770 5.065 4.320 -0.041 0.000 0.257 423 K C -1.947 174.675 176.600 0.036 0.000 0.939 423 K CA -0.640 55.657 56.287 0.017 0.000 0.809 423 K CB 1.812 34.324 32.500 0.019 0.000 1.121 423 K HN 0.507 nan 8.250 nan 0.000 0.425 424 V N 3.289 123.209 119.914 0.010 0.000 2.540 424 V HA 0.501 4.596 4.120 -0.041 0.000 0.302 424 V C -0.705 175.420 176.094 0.052 0.000 1.035 424 V CA -0.629 61.692 62.300 0.036 0.000 0.873 424 V CB 1.543 33.358 31.823 -0.014 0.000 0.992 424 V HN 0.965 nan 8.190 nan 0.000 0.428 425 S N 2.659 118.411 115.700 0.088 0.000 2.595 425 S HA 0.981 5.426 4.470 -0.041 0.000 0.281 425 S C -0.064 174.602 174.600 0.109 0.000 1.117 425 S CA -0.066 58.195 58.200 0.101 0.000 0.873 425 S CB 1.903 65.142 63.200 0.066 0.000 1.108 425 S HN 2.261 nan 8.310 nan 0.000 0.477 426 G N 1.170 110.034 108.800 0.106 0.000 2.782 426 G HA2 -0.076 3.860 3.960 -0.041 0.000 0.228 426 G HA3 -0.076 3.860 3.960 -0.041 0.000 0.228 426 G C -0.782 174.165 174.900 0.079 0.000 1.372 426 G CA -0.042 45.106 45.100 0.080 0.000 0.862 426 G HN 1.106 nan 8.290 nan 0.000 0.547 427 D N 0.176 120.607 120.400 0.052 0.000 2.498 427 D HA 0.421 5.036 4.640 -0.041 0.000 0.229 427 D C 0.363 176.693 176.300 0.050 0.000 1.188 427 D CA 0.103 54.123 54.000 0.034 0.000 1.028 427 D CB 0.066 40.932 40.800 0.110 0.000 1.087 427 D HN 0.524 nan 8.370 nan 0.000 0.510 428 V N 3.510 123.378 119.914 -0.078 0.000 2.495 428 V HA 0.500 4.595 4.120 -0.041 0.000 0.298 428 V C -0.511 175.393 176.094 -0.317 0.000 1.031 428 V CA -0.831 61.436 62.300 -0.056 0.000 0.871 428 V CB 1.501 33.348 31.823 0.040 0.000 0.988 428 V HN 0.346 nan 8.190 nan 0.000 0.432 429 W N 3.526 124.713 121.300 -0.188 0.000 2.656 429 W HA 0.716 5.352 4.660 -0.041 0.000 0.327 429 W C -0.763 175.595 176.519 -0.269 0.000 1.041 429 W CA -0.590 56.650 57.345 -0.176 0.000 1.229 429 W CB 1.497 30.871 29.460 -0.144 0.000 1.397 429 W HN 0.350 nan 8.180 nan 0.000 0.479 430 F N 1.887 121.786 119.950 -0.085 0.000 2.443 430 F HA 0.649 5.152 4.527 -0.040 0.000 0.335 430 F C 1.153 176.988 175.800 0.057 0.000 1.104 430 F CA -0.651 57.327 58.000 -0.036 0.000 1.013 430 F CB 1.132 40.076 39.000 -0.094 0.000 1.136 430 F HN 0.432 nan 8.300 nan 0.000 0.470 431 G N 0.842 109.783 108.800 0.235 0.000 2.489 431 G HA2 0.419 4.354 3.960 -0.041 0.000 0.271 431 G HA3 0.419 4.354 3.960 -0.041 0.000 0.271 431 G C -0.481 174.537 174.900 0.196 0.000 1.427 431 G CA -0.542 44.661 45.100 0.171 0.000 1.057 431 G HN 0.675 nan 8.290 nan 0.000 0.532 432 S N -2.475 113.305 115.700 0.133 0.000 2.687 432 S HA 0.508 4.954 4.470 -0.041 0.000 0.283 432 S C 0.472 175.134 174.600 0.103 0.000 1.170 432 S CA 0.438 58.709 58.200 0.117 0.000 1.008 432 S CB 1.502 64.750 63.200 0.081 0.000 1.026 432 S HN 1.320 nan 8.310 nan 0.000 0.541 433 S N -0.332 115.420 115.700 0.086 0.000 3.635 433 S HA -0.143 4.302 4.470 -0.041 0.000 0.328 433 S C 0.133 174.781 174.600 0.080 0.000 1.135 433 S CA 0.492 58.732 58.200 0.067 0.000 0.942 433 S CB -2.012 61.219 63.200 0.051 0.000 0.930 433 S HN 0.681 nan 8.310 nan 0.000 0.512 434 I N 1.048 121.687 120.570 0.114 0.000 2.638 434 I HA 0.269 4.415 4.170 -0.041 0.000 0.286 434 I C 0.496 176.672 176.117 0.097 0.000 1.088 434 I CA -0.265 61.117 61.300 0.137 0.000 1.397 434 I CB 0.954 39.098 38.000 0.241 0.000 1.414 434 I HN 0.008 nan 8.210 nan 0.000 0.566 435 V N 7.097 127.064 119.914 0.088 0.000 2.487 435 V HA 0.426 4.522 4.120 -0.041 0.000 0.298 435 V C -0.198 175.939 176.094 0.071 0.000 1.028 435 V CA -0.598 61.739 62.300 0.061 0.000 0.860 435 V CB 1.541 33.390 31.823 0.043 0.000 0.991 435 V HN 0.422 nan 8.190 nan 0.000 0.427 436 L N 5.244 126.502 121.223 0.058 0.000 2.322 436 L HA 0.699 5.015 4.340 -0.041 0.000 0.281 436 L C -0.302 176.589 176.870 0.035 0.000 1.014 436 L CA -0.619 54.258 54.840 0.061 0.000 0.815 436 L CB 1.779 43.879 42.059 0.068 0.000 1.247 436 L HN 0.561 nan 8.230 nan 0.000 0.421 437 K N 1.571 121.993 120.400 0.036 0.000 2.464 437 K HA 0.735 5.030 4.320 -0.041 0.000 0.253 437 K C 0.171 176.785 176.600 0.024 0.000 0.933 437 K CA -0.424 55.877 56.287 0.024 0.000 0.801 437 K CB 2.438 34.950 32.500 0.021 0.000 1.271 437 K HN 0.731 nan 8.250 nan 0.000 0.430 438 G N 2.348 111.159 108.800 0.017 0.000 2.556 438 G HA2 -0.322 3.613 3.960 -0.041 0.000 0.283 438 G HA3 -0.322 3.613 3.960 -0.041 0.000 0.283 438 G C -0.978 173.934 174.900 0.020 0.000 1.177 438 G CA -0.211 44.899 45.100 0.017 0.000 0.978 438 G HN 0.515 nan 8.290 nan 0.000 0.554 439 K N -0.024 120.389 120.400 0.022 0.000 2.307 439 K HA 0.636 4.931 4.320 -0.041 0.000 0.263 439 K C -0.754 175.865 176.600 0.031 0.000 0.973 439 K CA -0.617 55.684 56.287 0.023 0.000 0.846 439 K CB 2.540 35.051 32.500 0.020 0.000 1.100 439 K HN 0.420 nan 8.250 nan 0.000 0.438 440 V N 2.233 122.171 119.914 0.038 0.000 2.588 440 V HA 0.444 4.539 4.120 -0.041 0.000 0.304 440 V C -0.250 175.878 176.094 0.057 0.000 1.042 440 V CA -0.756 61.577 62.300 0.054 0.000 0.877 440 V CB 1.953 33.822 31.823 0.077 0.000 0.996 440 V HN 0.956 nan 8.190 nan 0.000 0.425 441 T N 1.451 116.038 114.554 0.055 0.000 2.876 441 T HA 0.830 5.155 4.350 -0.041 0.000 0.289 441 T C -1.107 173.628 174.700 0.058 0.000 1.014 441 T CA -0.723 61.410 62.100 0.054 0.000 0.986 441 T CB 1.871 70.762 68.868 0.038 0.000 1.021 441 T HN 0.360 nan 8.240 nan 0.000 0.458 442 V N 1.736 121.689 119.914 0.066 0.000 2.482 442 V HA 0.797 4.892 4.120 -0.041 0.000 0.295 442 V C -0.164 175.956 176.094 0.043 0.000 1.026 442 V CA -0.868 61.459 62.300 0.045 0.000 0.856 442 V CB 1.236 33.081 31.823 0.038 0.000 1.001 442 V HN 1.338 nan 8.190 nan 0.000 0.424 443 A N 3.908 126.745 122.820 0.030 0.000 2.466 443 A HA 0.867 5.162 4.320 -0.041 0.000 0.291 443 A C 0.077 177.677 177.584 0.027 0.000 1.234 443 A CA -0.222 51.835 52.037 0.034 0.000 0.752 443 A CB 0.967 19.986 19.000 0.031 0.000 1.153 443 A HN 1.276 nan 8.150 nan 0.000 0.458 444 A N 3.162 126.003 122.820 0.034 0.000 2.309 444 A HA 0.545 4.840 4.320 -0.041 0.000 0.290 444 A C 0.476 178.079 177.584 0.033 0.000 1.206 444 A CA -0.298 51.757 52.037 0.031 0.000 0.850 444 A CB 0.079 19.102 19.000 0.039 0.000 1.118 444 A HN 0.789 nan 8.150 nan 0.000 0.523 445 K N 1.286 121.702 120.400 0.025 0.000 2.187 445 K HA 0.205 4.501 4.320 -0.041 0.000 0.247 445 K C 0.815 177.430 176.600 0.026 0.000 1.019 445 K CA -0.012 56.289 56.287 0.024 0.000 0.893 445 K CB 0.315 32.825 32.500 0.018 0.000 1.025 445 K HN 0.690 nan 8.250 nan 0.000 0.500 446 S N 0.351 116.065 115.700 0.023 0.000 2.626 446 S HA 0.083 4.528 4.470 -0.041 0.000 0.303 446 S C 1.117 175.729 174.600 0.021 0.000 1.256 446 S CA 0.962 59.175 58.200 0.023 0.000 1.069 446 S CB -0.826 62.385 63.200 0.019 0.000 0.807 446 S HN 0.819 nan 8.310 nan 0.000 0.500 447 G N 2.875 111.690 108.800 0.024 0.000 2.184 447 G HA2 -0.224 3.712 3.960 -0.041 0.000 0.264 447 G HA3 -0.224 3.712 3.960 -0.041 0.000 0.264 447 G C 0.080 174.993 174.900 0.022 0.000 0.975 447 G CA 0.173 45.285 45.100 0.021 0.000 0.642 447 G HN 1.096 nan 8.290 nan 0.000 0.536 448 V N 0.625 120.555 119.914 0.026 0.000 2.472 448 V HA 0.601 4.697 4.120 -0.041 0.000 0.290 448 V C 0.460 176.582 176.094 0.046 0.000 1.037 448 V CA -0.483 61.833 62.300 0.027 0.000 0.908 448 V CB 1.816 33.652 31.823 0.022 0.000 0.985 448 V HN 0.373 nan 8.190 nan 0.000 0.454 449 K N 4.594 125.022 120.400 0.046 0.000 2.265 449 K HA 0.633 4.929 4.320 -0.041 0.000 0.267 449 K C -1.407 175.229 176.600 0.061 0.000 0.994 449 K CA -0.536 55.803 56.287 0.086 0.000 0.860 449 K CB 1.079 33.623 32.500 0.074 0.000 1.099 449 K HN 0.621 nan 8.250 nan 0.000 0.448 450 L N 4.467 125.740 121.223 0.082 0.000 2.287 450 L HA 0.349 4.665 4.340 -0.041 0.000 0.287 450 L C -0.371 176.516 176.870 0.028 0.000 1.022 450 L CA -0.649 54.205 54.840 0.023 0.000 0.814 450 L CB 1.577 43.626 42.059 -0.016 0.000 1.217 450 L HN 0.623 nan 8.230 nan 0.000 0.420 451 E N 5.185 125.377 120.200 -0.013 0.000 2.133 451 E HA 0.354 4.679 4.350 -0.041 0.000 0.274 451 E C -0.713 175.832 176.600 -0.091 0.000 0.930 451 E CA -0.789 55.595 56.400 -0.027 0.000 0.770 451 E CB 2.533 32.216 29.700 -0.029 0.000 1.104 451 E HN 0.318 nan 8.360 nan 0.000 0.403 452 I N 5.174 125.634 120.570 -0.184 0.000 2.337 452 I HA 0.181 4.326 4.170 -0.041 0.000 0.291 452 I C -1.892 174.202 176.117 -0.038 0.000 1.046 452 I CA -2.534 58.663 61.300 -0.171 0.000 1.324 452 I CB -0.034 37.747 38.000 -0.366 0.000 1.409 452 I HN 0.129 nan 8.210 nan 0.000 0.494 453 P HA 0.159 nan 4.420 nan 0.000 0.276 453 P C -0.599 176.731 177.300 0.049 0.000 1.261 453 P CA -0.528 62.582 63.100 0.017 0.000 0.800 453 P CB 0.769 32.473 31.700 0.007 0.000 1.066 454 D N 0.898 121.327 120.400 0.048 0.000 2.472 454 D HA 0.001 4.617 4.640 -0.041 0.000 0.237 454 D C 0.982 177.315 176.300 0.056 0.000 1.141 454 D CA 0.462 54.498 54.000 0.061 0.000 0.875 454 D CB -0.035 40.794 40.800 0.047 0.000 1.192 454 D HN 0.409 nan 8.370 nan 0.000 0.450 455 R N -0.695 119.844 120.500 0.066 0.000 3.989 455 R HA -0.202 4.113 4.340 -0.041 0.000 0.377 455 R C -0.024 176.309 176.300 0.056 0.000 1.158 455 R CA 0.782 56.915 56.100 0.056 0.000 1.035 455 R CB -1.772 28.551 30.300 0.039 0.000 1.557 455 R HN 0.558 nan 8.270 nan 0.000 0.551 456 A N 0.864 123.724 122.820 0.067 0.000 2.540 456 A HA 0.346 4.641 4.320 -0.041 0.000 0.239 456 A C 0.527 178.153 177.584 0.070 0.000 1.061 456 A CA 0.247 52.322 52.037 0.063 0.000 0.758 456 A CB 0.535 19.576 19.000 0.067 0.000 0.991 456 A HN 0.076 nan 8.150 nan 0.000 0.502 457 V N 4.180 124.127 119.914 0.055 0.000 2.357 457 V HA 0.382 4.478 4.120 -0.041 0.000 0.284 457 V C -0.359 175.766 176.094 0.053 0.000 1.018 457 V CA -0.388 61.945 62.300 0.054 0.000 0.841 457 V CB 1.343 33.190 31.823 0.039 0.000 0.991 457 V HN 0.622 nan 8.190 nan 0.000 0.437 458 V N 4.632 124.585 119.914 0.065 0.000 2.378 458 V HA 0.540 4.636 4.120 -0.041 0.000 0.288 458 V C -0.222 175.905 176.094 0.054 0.000 1.016 458 V CA -0.530 61.807 62.300 0.063 0.000 0.840 458 V CB 1.617 33.494 31.823 0.090 0.000 0.994 458 V HN 0.958 nan 8.190 nan 0.000 0.431 459 E N 4.563 124.787 120.200 0.041 0.000 2.241 459 E HA 0.375 4.701 4.350 -0.041 0.000 0.263 459 E C -0.394 176.223 176.600 0.029 0.000 0.882 459 E CA -0.650 55.770 56.400 0.033 0.000 0.769 459 E CB 0.867 30.583 29.700 0.027 0.000 1.185 459 E HN 0.656 nan 8.360 nan 0.000 0.415 460 N N 2.918 121.636 118.700 0.029 0.000 2.714 460 N HA -0.228 4.488 4.740 -0.041 0.000 0.253 460 N C -1.234 174.291 175.510 0.025 0.000 1.024 460 N CA 1.209 54.274 53.050 0.025 0.000 0.726 460 N CB -0.698 37.801 38.487 0.020 0.000 0.908 460 N HN 0.566 nan 8.380 nan 0.000 0.542 461 K N 0.478 120.897 120.400 0.030 0.000 2.422 461 K HA 0.385 4.680 4.320 -0.041 0.000 0.251 461 K C -1.111 175.508 176.600 0.031 0.000 0.933 461 K CA -0.739 55.565 56.287 0.029 0.000 0.798 461 K CB 1.117 33.635 32.500 0.031 0.000 1.238 461 K HN -0.008 nan 8.250 nan 0.000 0.428 462 N N 4.355 123.070 118.700 0.025 0.000 2.444 462 N HA 0.335 5.051 4.740 -0.041 0.000 0.262 462 N C -0.884 174.639 175.510 0.020 0.000 0.974 462 N CA -0.317 52.748 53.050 0.025 0.000 0.933 462 N CB 1.197 39.697 38.487 0.021 0.000 1.137 462 N HN 0.503 nan 8.380 nan 0.000 0.498 463 I N 1.988 122.570 120.570 0.020 0.000 2.307 463 I HA 0.193 4.338 4.170 -0.041 0.000 0.289 463 I C 0.634 176.756 176.117 0.008 0.000 1.021 463 I CA -0.231 61.075 61.300 0.009 0.000 1.224 463 I CB 0.476 38.475 38.000 -0.000 0.000 1.376 463 I HN 0.385 nan 8.210 nan 0.000 0.470 464 N N 3.947 122.651 118.700 0.007 0.000 2.187 464 N HA 0.359 5.075 4.740 -0.041 0.000 0.212 464 N C 0.221 175.735 175.510 0.007 0.000 1.152 464 N CA -0.294 52.762 53.050 0.010 0.000 0.872 464 N CB 1.024 39.517 38.487 0.011 0.000 1.025 464 N HN 0.786 nan 8.380 nan 0.000 0.514 465 G N -0.197 108.604 108.800 0.001 0.000 2.313 465 G HA2 0.037 3.972 3.960 -0.041 0.000 0.296 465 G HA3 0.037 3.972 3.960 -0.041 0.000 0.296 465 G C -2.475 172.422 174.900 -0.006 0.000 1.356 465 G CA -0.746 44.354 45.100 -0.000 0.000 0.833 465 G HN -0.273 nan 8.290 nan 0.000 0.552 466 P HA -0.054 nan 4.420 nan 0.000 0.220 466 P C 1.603 178.898 177.300 -0.008 0.000 1.148 466 P CA 1.599 64.693 63.100 -0.011 0.000 0.803 466 P CB 0.064 31.758 31.700 -0.010 0.000 0.782 467 E N 0.458 120.656 120.200 -0.004 0.000 2.273 467 E HA -0.210 4.116 4.350 -0.041 0.000 0.198 467 E C 0.639 177.238 176.600 -0.001 0.000 1.002 467 E CA 1.272 57.671 56.400 -0.002 0.000 0.828 467 E CB -1.001 28.699 29.700 -0.000 0.000 0.747 467 E HN 0.258 nan 8.360 nan 0.000 0.491 468 D N 0.637 121.036 120.400 -0.002 0.000 2.349 468 D HA 0.307 4.922 4.640 -0.041 0.000 0.214 468 D C 0.666 176.965 176.300 -0.002 0.000 1.063 468 D CA 0.058 54.059 54.000 0.000 0.000 0.847 468 D CB 0.652 41.453 40.800 0.002 0.000 0.933 468 D HN 0.122 nan 8.370 nan 0.000 0.513 469 L N 0.000 121.219 121.223 -0.006 0.000 2.949 469 L HA 0.000 4.316 4.340 -0.041 0.000 0.249 469 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 469 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502