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 2j8f_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNPCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYQDDPSGDA DATA SEQUENCE QANTNACLRF MQMIADAGYK PIYYSYKPFT HDNVDYQQIL AQFPNSLWIA DATA SEQUENCE GYGLNDGTAN FEYFPSMDGI RWWQYSSNPF DKNIVLLDDE EDDKPKTAGT DATA SEQUENCE WKQDSKGWWF RRNNGSFPYN KWEKIGGVWY YFDSKGYCLT SEWLKDNEKW DATA SEQUENCE YYLKDNGAMA TGWVLVGSEW YYMDDSGAMV TGWVKYKNNW YYMTNERGNM DATA SEQUENCE VSNEFIKSGK GWYFMNTNGE LADNPSFTKE PDGLITVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.199 176.094 0.174 0.000 1.182 2 V CA 0.000 62.382 62.300 0.137 0.000 1.235 2 V CB 0.000 31.890 31.823 0.112 0.000 1.184 3 K N 0.658 121.153 120.400 0.158 0.000 2.350 3 K HA 0.598 4.921 4.320 0.006 0.000 0.241 3 K C -0.615 176.099 176.600 0.190 0.000 0.994 3 K CA -0.960 55.423 56.287 0.160 0.000 0.839 3 K CB 1.881 34.449 32.500 0.114 0.000 1.244 3 K HN 0.867 nan 8.250 nan 0.000 0.443 4 K N 2.011 122.526 120.400 0.191 0.000 2.569 4 K HA -0.114 4.210 4.320 0.006 0.000 0.280 4 K C 0.155 176.882 176.600 0.213 0.000 0.984 4 K CA 0.597 57.014 56.287 0.217 0.000 1.064 4 K CB -0.021 32.599 32.500 0.200 0.000 0.866 4 K HN 0.570 nan 8.250 nan 0.000 0.492 5 N N 0.772 119.613 118.700 0.236 0.000 2.936 5 N HA -0.177 4.567 4.740 0.006 0.000 0.236 5 N C -0.749 174.866 175.510 0.175 0.000 0.930 5 N CA 1.151 54.326 53.050 0.207 0.000 0.966 5 N CB -0.909 37.704 38.487 0.210 0.000 1.090 5 N HN 0.647 nan 8.380 nan 0.000 0.592 6 D N 0.996 121.503 120.400 0.178 0.000 2.382 6 D HA 0.320 4.964 4.640 0.006 0.000 0.240 6 D C 0.947 177.339 176.300 0.152 0.000 1.146 6 D CA 0.215 54.306 54.000 0.151 0.000 0.897 6 D CB 0.737 41.624 40.800 0.144 0.000 1.197 6 D HN 0.158 nan 8.370 nan 0.000 0.432 7 L N 1.458 122.753 121.223 0.119 0.000 2.334 7 L HA 0.637 4.980 4.340 0.006 0.000 0.270 7 L C -0.265 176.665 176.870 0.100 0.000 1.018 7 L CA -1.008 53.876 54.840 0.073 0.000 0.811 7 L CB 0.827 42.932 42.059 0.077 0.000 1.271 7 L HN 0.366 nan 8.230 nan 0.000 0.443 8 F N -0.463 119.430 119.950 -0.095 0.000 2.686 8 F HA 0.804 5.334 4.527 0.006 0.000 0.311 8 F C -1.520 174.214 175.800 -0.110 0.000 1.128 8 F CA -1.058 56.848 58.000 -0.157 0.000 0.946 8 F CB 1.077 39.883 39.000 -0.324 0.000 1.336 8 F HN 0.051 nan 8.300 nan 0.000 0.457 9 V N 1.706 121.680 119.914 0.101 0.000 2.769 9 V HA 0.461 4.584 4.120 0.006 0.000 0.312 9 V C -1.067 175.139 176.094 0.186 0.000 1.058 9 V CA -0.637 61.698 62.300 0.058 0.000 0.952 9 V CB 1.927 33.743 31.823 -0.012 0.000 1.019 9 V HN 0.900 nan 8.190 nan 0.000 0.445 10 D N 2.680 123.194 120.400 0.190 0.000 2.350 10 D HA 0.618 5.261 4.640 0.006 0.000 0.245 10 D C -0.809 175.612 176.300 0.203 0.000 1.036 10 D CA -0.364 53.801 54.000 0.275 0.000 0.848 10 D CB 2.576 43.635 40.800 0.432 0.000 1.307 10 D HN 0.467 nan 8.370 nan 0.000 0.469 11 V N -1.031 119.023 119.914 0.233 0.000 3.040 11 V HA 0.865 4.988 4.120 0.006 0.000 0.312 11 V C -0.297 175.900 176.094 0.172 0.000 1.115 11 V CA -0.570 61.818 62.300 0.146 0.000 0.998 11 V CB 1.294 33.142 31.823 0.041 0.000 1.042 11 V HN 0.943 nan 8.190 nan 0.000 0.433 12 S N 0.611 116.374 115.700 0.105 0.000 2.840 12 S HA 0.495 4.969 4.470 0.006 0.000 0.307 12 S C 1.185 175.796 174.600 0.018 0.000 1.180 12 S CA 0.122 58.358 58.200 0.059 0.000 0.846 12 S CB 0.927 64.194 63.200 0.110 0.000 1.233 12 S HN 2.239 nan 8.310 nan 0.000 0.548 13 S N -0.292 115.417 115.700 0.015 0.000 2.440 13 S HA -0.249 4.224 4.470 0.006 0.000 0.238 13 S C 1.520 176.136 174.600 0.027 0.000 1.010 13 S CA 1.627 59.806 58.200 -0.035 0.000 0.972 13 S CB -1.338 61.873 63.200 0.018 0.000 0.774 13 S HN 0.816 nan 8.310 nan 0.000 0.501 14 H N 1.485 120.525 119.070 -0.050 0.000 2.489 14 H HA -0.042 4.518 4.556 0.006 0.000 0.295 14 H C 1.181 176.486 175.328 -0.037 0.000 1.082 14 H CA 1.347 57.371 56.048 -0.040 0.000 1.295 14 H CB -0.109 29.632 29.762 -0.034 0.000 1.380 14 H HN 0.580 nan 8.280 nan 0.000 0.548 15 N N -0.286 118.409 118.700 -0.009 0.000 2.353 15 N HA 0.126 4.870 4.740 0.006 0.000 0.185 15 N C 0.483 175.945 175.510 -0.080 0.000 1.098 15 N CA 0.405 53.407 53.050 -0.080 0.000 0.872 15 N CB 0.975 39.414 38.487 -0.080 0.000 0.970 15 N HN 0.475 nan 8.380 nan 0.000 0.467 16 G N 0.489 109.225 108.800 -0.107 0.000 2.741 16 G HA2 -0.323 3.640 3.960 0.006 0.000 0.222 16 G HA3 -0.323 3.640 3.960 0.006 0.000 0.222 16 G C -0.149 174.607 174.900 -0.241 0.000 1.364 16 G CA -0.274 44.739 45.100 -0.145 0.000 0.866 16 G HN 0.282 nan 8.290 nan 0.000 0.555 17 Y N 0.591 120.893 120.300 0.003 0.000 2.490 17 Y HA 0.375 4.929 4.550 0.006 0.000 0.281 17 Y C 1.306 177.200 175.900 -0.010 0.000 1.174 17 Y CA 0.877 58.976 58.100 -0.002 0.000 1.295 17 Y CB 0.624 39.083 38.460 -0.001 0.000 1.062 17 Y HN 0.521 nan 8.280 nan 0.000 0.522 18 D N 0.509 120.961 120.400 0.087 0.000 2.473 18 D HA 0.228 4.871 4.640 0.006 0.000 0.253 18 D C 0.090 176.377 176.300 -0.021 0.000 1.233 18 D CA -0.439 53.583 54.000 0.037 0.000 0.908 18 D CB 0.602 41.426 40.800 0.039 0.000 1.170 18 D HN 0.285 nan 8.370 nan 0.000 0.558 19 I N 0.848 121.391 120.570 -0.044 0.000 4.025 19 I HA 0.199 4.372 4.170 0.006 0.000 0.336 19 I C 1.390 177.439 176.117 -0.113 0.000 1.390 19 I CA -0.261 60.978 61.300 -0.101 0.000 1.099 19 I CB 0.291 38.226 38.000 -0.109 0.000 1.049 19 I HN 0.216 nan 8.210 nan 0.000 0.394 20 T N -1.134 113.378 114.554 -0.070 0.000 2.803 20 T HA -0.073 4.281 4.350 0.006 0.000 0.269 20 T C 1.937 176.587 174.700 -0.083 0.000 1.052 20 T CA 1.443 63.505 62.100 -0.063 0.000 1.136 20 T CB -1.025 67.823 68.868 -0.033 0.000 0.864 20 T HN 0.479 nan 8.240 nan 0.000 0.467 21 G N 2.389 111.136 108.800 -0.088 0.000 2.402 21 G HA2 -0.053 3.910 3.960 0.006 0.000 0.216 21 G HA3 -0.053 3.910 3.960 0.006 0.000 0.216 21 G C 1.608 176.423 174.900 -0.142 0.000 1.162 21 G CA 0.890 45.941 45.100 -0.083 0.000 0.777 21 G HN 0.759 nan 8.290 nan 0.000 0.539 22 I N -1.561 118.839 120.570 -0.284 0.000 2.439 22 I HA 0.075 4.248 4.170 0.006 0.000 0.251 22 I C 2.456 178.289 176.117 -0.473 0.000 1.139 22 I CA 0.679 61.613 61.300 -0.610 0.000 1.438 22 I CB -0.344 36.899 38.000 -1.261 0.000 1.085 22 I HN 0.053 nan 8.210 nan 0.000 0.427 23 L N 1.221 122.269 121.223 -0.290 0.000 2.046 23 L HA -0.161 4.182 4.340 0.006 0.000 0.208 23 L C 2.681 179.502 176.870 -0.082 0.000 1.077 23 L CA 1.694 56.438 54.840 -0.161 0.000 0.747 23 L CB -0.758 41.237 42.059 -0.108 0.000 0.896 23 L HN 0.302 nan 8.230 nan 0.000 0.432 24 E N -0.155 120.003 120.200 -0.069 0.000 2.072 24 E HA -0.241 4.112 4.350 0.006 0.000 0.191 24 E C 2.266 178.869 176.600 0.005 0.000 0.985 24 E CA 1.064 57.449 56.400 -0.025 0.000 0.801 24 E CB -0.075 29.613 29.700 -0.021 0.000 0.750 24 E HN 0.555 nan 8.360 nan 0.000 0.452 25 Q N -0.041 119.768 119.800 0.015 0.000 2.084 25 Q HA -0.162 4.181 4.340 0.006 0.000 0.202 25 Q C 2.070 178.148 176.000 0.130 0.000 0.978 25 Q CA 1.315 57.174 55.803 0.093 0.000 0.844 25 Q CB -0.120 28.734 28.738 0.193 0.000 0.898 25 Q HN 0.191 nan 8.270 nan 0.000 0.426 26 M N -0.775 118.903 119.600 0.131 0.000 2.419 26 M HA 0.098 4.581 4.480 0.006 0.000 0.264 26 M C 0.924 177.274 176.300 0.084 0.000 1.082 26 M CA 1.604 56.996 55.300 0.154 0.000 1.119 26 M CB 0.242 32.934 32.600 0.154 0.000 1.398 26 M HN 0.315 nan 8.290 nan 0.000 0.453 27 G N -0.156 108.673 108.800 0.048 0.000 2.136 27 G HA2 -0.229 3.734 3.960 0.006 0.000 0.242 27 G HA3 -0.229 3.734 3.960 0.006 0.000 0.242 27 G C 0.340 175.259 174.900 0.031 0.000 0.989 27 G CA 0.462 45.585 45.100 0.037 0.000 0.682 27 G HN 0.714 nan 8.290 nan 0.000 0.522 28 T N -1.563 113.004 114.554 0.022 0.000 2.883 28 T HA 0.637 4.990 4.350 0.006 0.000 0.301 28 T C 1.204 175.902 174.700 -0.003 0.000 1.158 28 T CA 1.067 63.178 62.100 0.019 0.000 1.007 28 T CB 1.412 70.303 68.868 0.039 0.000 1.186 28 T HN 0.826 nan 8.240 nan 0.000 0.499 29 T N 0.087 114.639 114.554 -0.004 0.000 3.069 29 T HA 0.268 4.622 4.350 0.006 0.000 0.252 29 T C 0.498 175.186 174.700 -0.019 0.000 1.053 29 T CA -0.396 61.694 62.100 -0.017 0.000 0.964 29 T CB -0.280 68.580 68.868 -0.014 0.000 1.005 29 T HN 0.486 nan 8.240 nan 0.000 0.532 30 N N 4.039 122.735 118.700 -0.007 0.000 2.447 30 N HA 0.206 4.950 4.740 0.006 0.000 0.263 30 N C 0.112 175.616 175.510 -0.010 0.000 1.226 30 N CA 0.546 53.581 53.050 -0.025 0.000 0.906 30 N CB 1.013 39.504 38.487 0.007 0.000 1.060 30 N HN 0.698 nan 8.380 nan 0.000 0.468 31 T N -1.247 113.257 114.554 -0.084 0.000 2.896 31 T HA 0.691 5.045 4.350 0.006 0.000 0.297 31 T C -0.144 174.448 174.700 -0.179 0.000 1.108 31 T CA -0.852 61.216 62.100 -0.053 0.000 1.004 31 T CB 1.239 70.088 68.868 -0.032 0.000 1.159 31 T HN 0.244 nan 8.240 nan 0.000 0.499 32 I N 1.990 122.528 120.570 -0.053 0.000 2.418 32 I HA 0.452 4.625 4.170 0.006 0.000 0.287 32 I C -0.743 175.511 176.117 0.228 0.000 1.008 32 I CA -1.040 60.241 61.300 -0.032 0.000 1.104 32 I CB 1.633 39.586 38.000 -0.079 0.000 1.264 32 I HN 0.556 nan 8.210 nan 0.000 0.438 33 I N 5.789 126.478 120.570 0.199 0.000 2.441 33 I HA 0.308 4.482 4.170 0.006 0.000 0.295 33 I C 0.199 176.404 176.117 0.147 0.000 0.994 33 I CA -0.865 60.581 61.300 0.243 0.000 1.144 33 I CB 1.829 39.999 38.000 0.284 0.000 1.314 33 I HN 0.499 nan 8.210 nan 0.000 0.445 34 K N 5.126 125.366 120.400 -0.267 0.000 2.412 34 K HA 0.244 4.568 4.320 0.006 0.000 0.281 34 K C 0.263 176.750 176.600 -0.188 0.000 1.027 34 K CA 0.131 55.965 56.287 -0.756 0.000 0.989 34 K CB 0.815 32.846 32.500 -0.782 0.000 0.935 34 K HN 0.602 nan 8.250 nan 0.000 0.475 35 I N 1.553 122.077 120.570 -0.077 0.000 2.681 35 I HA -0.062 4.111 4.170 0.006 0.000 0.247 35 I C 0.433 176.565 176.117 0.025 0.000 1.091 35 I CA 0.226 61.533 61.300 0.011 0.000 1.442 35 I CB 0.377 38.476 38.000 0.164 0.000 1.219 35 I HN 0.685 nan 8.210 nan 0.000 0.451 36 S N -0.360 115.398 115.700 0.097 0.000 2.651 36 S HA 0.629 5.103 4.470 0.006 0.000 0.279 36 S C -0.852 173.826 174.600 0.130 0.000 1.148 36 S CA -0.723 57.630 58.200 0.256 0.000 0.837 36 S CB 2.871 66.289 63.200 0.362 0.000 1.138 36 S HN 0.223 nan 8.310 nan 0.000 0.478 37 E N 0.141 120.531 120.200 0.317 0.000 2.335 37 E HA 0.528 4.882 4.350 0.006 0.000 0.280 37 E C -0.126 176.655 176.600 0.302 0.000 0.918 37 E CA -0.144 56.301 56.400 0.075 0.000 0.765 37 E CB 1.908 31.601 29.700 -0.012 0.000 1.218 37 E HN 0.962 nan 8.360 nan 0.000 0.425 38 S N 1.874 117.741 115.700 0.279 0.000 3.736 38 S HA -0.302 4.171 4.470 0.006 0.000 0.627 38 S C 0.808 175.627 174.600 0.364 0.000 2.426 38 S CA 2.135 60.523 58.200 0.315 0.000 4.022 38 S CB -1.518 61.779 63.200 0.163 0.000 0.237 38 S HN 1.109 nan 8.310 nan 0.000 0.967 39 T N -1.783 112.794 114.554 0.039 0.000 3.132 39 T HA 0.478 4.831 4.350 0.006 0.000 0.274 39 T C 0.877 174.944 174.700 -1.054 0.000 1.011 39 T CA 0.954 62.812 62.100 -0.404 0.000 0.899 39 T CB 0.162 68.912 68.868 -0.197 0.000 1.089 39 T HN 1.175 nan 8.240 nan 0.000 0.543 40 T N -2.538 111.712 114.554 -0.507 0.000 3.009 40 T HA 0.297 4.650 4.350 0.006 0.000 0.267 40 T C -0.231 174.539 174.700 0.116 0.000 0.942 40 T CA -0.440 61.504 62.100 -0.261 0.000 0.883 40 T CB -0.300 68.525 68.868 -0.071 0.000 1.192 40 T HN 0.375 nan 8.240 nan 0.000 0.524 41 Y N 1.880 122.293 120.300 0.188 0.000 2.341 41 Y HA 0.713 5.267 4.550 0.006 0.000 0.337 41 Y C -1.228 174.859 175.900 0.312 0.000 1.014 41 Y CA -1.517 56.709 58.100 0.210 0.000 1.111 41 Y CB 0.962 39.480 38.460 0.097 0.000 1.194 41 Y HN 0.121 nan 8.280 nan 0.000 0.462 42 L N 5.705 126.664 121.223 -0.441 0.000 2.362 42 L HA 0.319 4.663 4.340 0.006 0.000 0.275 42 L C -0.600 175.804 176.870 -0.777 0.000 0.998 42 L CA -1.202 53.410 54.840 -0.381 0.000 0.820 42 L CB 1.678 43.633 42.059 -0.174 0.000 1.270 42 L HN 0.677 nan 8.230 nan 0.000 0.415 43 N N 5.213 123.700 118.700 -0.355 0.000 2.427 43 N HA 0.059 4.802 4.740 0.006 0.000 0.269 43 N C -1.537 173.870 175.510 -0.173 0.000 1.235 43 N CA -1.324 51.618 53.050 -0.180 0.000 0.934 43 N CB 0.853 39.320 38.487 -0.033 0.000 1.121 43 N HN 0.336 nan 8.380 nan 0.000 0.480 44 P HA -0.002 nan 4.420 nan 0.000 0.233 44 P C 0.363 177.660 177.300 -0.006 0.000 1.167 44 P CA 0.527 63.597 63.100 -0.051 0.000 0.770 44 P CB 0.077 31.795 31.700 0.031 0.000 0.837 45 C N -0.837 118.359 119.300 -0.175 0.000 2.626 45 C HA 0.135 4.598 4.460 0.006 0.000 0.266 45 C C 2.543 177.486 174.990 -0.078 0.000 1.317 45 C CA -0.379 58.474 59.018 -0.275 0.000 1.716 45 C CB -2.098 25.334 27.740 -0.513 0.000 1.819 45 C HN 0.174 nan 8.230 nan 0.000 0.578 46 L N 2.951 124.146 121.223 -0.046 0.000 1.990 46 L HA -0.188 4.155 4.340 0.006 0.000 0.213 46 L C 2.721 179.605 176.870 0.024 0.000 1.072 46 L CA 2.871 57.704 54.840 -0.011 0.000 0.755 46 L CB -0.842 41.185 42.059 -0.053 0.000 0.889 46 L HN 0.409 nan 8.230 nan 0.000 0.432 47 S N -0.464 115.250 115.700 0.023 0.000 2.368 47 S HA -0.153 4.321 4.470 0.006 0.000 0.225 47 S C 2.110 176.746 174.600 0.059 0.000 1.030 47 S CA 0.987 59.208 58.200 0.036 0.000 0.999 47 S CB -1.200 62.017 63.200 0.027 0.000 0.844 47 S HN 0.583 nan 8.310 nan 0.000 0.459 48 A N 1.684 124.554 122.820 0.084 0.000 1.873 48 A HA -0.093 4.230 4.320 0.006 0.000 0.215 48 A C 2.362 179.982 177.584 0.060 0.000 1.186 48 A CA 1.499 53.592 52.037 0.094 0.000 0.616 48 A CB -0.857 18.251 19.000 0.179 0.000 0.823 48 A HN 0.633 nan 8.150 nan 0.000 0.442 49 Q N -0.551 119.274 119.800 0.043 0.000 2.124 49 Q HA -0.103 4.241 4.340 0.006 0.000 0.202 49 Q C 2.127 178.161 176.000 0.056 0.000 0.977 49 Q CA 1.547 57.370 55.803 0.032 0.000 0.850 49 Q CB -0.331 28.419 28.738 0.020 0.000 0.901 49 Q HN 0.480 nan 8.270 nan 0.000 0.429 50 V N 1.163 121.131 119.914 0.091 0.000 2.295 50 V HA -0.238 3.885 4.120 0.006 0.000 0.246 50 V C 2.293 178.428 176.094 0.068 0.000 1.049 50 V CA 1.780 64.148 62.300 0.114 0.000 1.024 50 V CB -0.465 31.451 31.823 0.153 0.000 0.648 50 V HN 0.381 nan 8.190 nan 0.000 0.447 51 E N 0.045 120.278 120.200 0.055 0.000 2.150 51 E HA -0.219 4.134 4.350 0.006 0.000 0.193 51 E C 2.130 178.747 176.600 0.028 0.000 0.985 51 E CA 1.251 57.675 56.400 0.040 0.000 0.814 51 E CB -0.027 29.695 29.700 0.037 0.000 0.752 51 E HN 0.697 nan 8.360 nan 0.000 0.466 52 Q N 0.042 119.856 119.800 0.024 0.000 2.403 52 Q HA 0.023 4.366 4.340 0.006 0.000 0.203 52 Q C 0.712 176.711 176.000 -0.001 0.000 0.932 52 Q CA 0.231 56.039 55.803 0.009 0.000 0.945 52 Q CB 0.521 29.261 28.738 0.003 0.000 1.045 52 Q HN 0.109 nan 8.270 nan 0.000 0.511 53 S N -0.904 114.799 115.700 0.005 0.000 2.840 53 S HA 0.288 4.761 4.470 0.006 0.000 0.307 53 S C -0.947 173.650 174.600 -0.005 0.000 1.180 53 S CA -1.005 57.191 58.200 -0.007 0.000 0.846 53 S CB 1.204 64.395 63.200 -0.016 0.000 1.233 53 S HN 0.147 nan 8.310 nan 0.000 0.548 54 N N 1.661 120.348 118.700 -0.021 0.000 2.898 54 N HA 0.362 5.105 4.740 0.006 0.000 0.245 54 N C -3.067 172.400 175.510 -0.072 0.000 1.185 54 N CA -1.593 51.440 53.050 -0.029 0.000 0.879 54 N CB 0.963 39.436 38.487 -0.023 0.000 1.157 54 N HN 0.273 nan 8.380 nan 0.000 0.503 55 P HA 0.062 nan 4.420 nan 0.000 0.267 55 P C 0.911 178.065 177.300 -0.242 0.000 1.205 55 P CA 0.009 62.972 63.100 -0.229 0.000 0.765 55 P CB 0.563 32.071 31.700 -0.319 0.000 0.828 56 I N 0.731 121.122 120.570 -0.300 0.000 3.941 56 I HA 0.468 4.641 4.170 0.006 0.000 0.321 56 I C 0.677 176.696 176.117 -0.164 0.000 1.284 56 I CA 0.126 61.295 61.300 -0.218 0.000 1.226 56 I CB 0.243 38.062 38.000 -0.302 0.000 1.045 56 I HN 0.323 nan 8.210 nan 0.000 0.420 57 G N 0.519 109.099 108.800 -0.367 0.000 2.495 57 G HA2 0.530 4.494 3.960 0.006 0.000 0.294 57 G HA3 0.530 4.494 3.960 0.006 0.000 0.294 57 G C -1.781 172.798 174.900 -0.536 0.000 1.397 57 G CA -0.646 44.301 45.100 -0.256 0.000 0.790 57 G HN 0.060 nan 8.290 nan 0.000 0.486 58 F N -0.450 119.659 119.950 0.264 0.000 2.611 58 F HA 0.770 5.301 4.527 0.006 0.000 0.324 58 F C -0.161 176.008 175.800 0.616 0.000 1.061 58 F CA -0.860 57.348 58.000 0.347 0.000 0.954 58 F CB 2.410 41.570 39.000 0.267 0.000 1.301 58 F HN 0.708 nan 8.300 nan 0.000 0.482 59 Y N -0.747 119.907 120.300 0.591 0.000 2.576 59 Y HA 0.748 5.301 4.550 0.006 0.000 0.346 59 Y C -1.640 174.241 175.900 -0.031 0.000 1.018 59 Y CA -1.388 56.919 58.100 0.345 0.000 1.050 59 Y CB 1.406 40.029 38.460 0.272 0.000 1.280 59 Y HN 0.673 nan 8.280 nan 0.000 0.474 60 H N 2.259 121.177 119.070 -0.254 0.000 2.589 60 H HA 0.419 4.978 4.556 0.006 0.000 0.351 60 H C -2.154 173.180 175.328 0.010 0.000 1.074 60 H CA -1.364 54.423 56.048 -0.435 0.000 1.203 60 H CB 1.287 30.480 29.762 -0.949 0.000 1.558 60 H HN 0.749 nan 8.280 nan 0.000 0.522 61 F N 4.676 124.274 119.950 -0.586 0.000 2.390 61 F HA 0.536 5.066 4.527 0.006 0.000 0.361 61 F C -0.013 175.515 175.800 -0.454 0.000 1.124 61 F CA -0.470 57.319 58.000 -0.352 0.000 1.149 61 F CB 0.130 38.993 39.000 -0.228 0.000 1.160 61 F HN 0.749 nan 8.300 nan 0.000 0.501 62 A N 6.443 128.946 122.820 -0.529 0.000 2.401 62 A HA 0.447 4.770 4.320 0.006 0.000 0.259 62 A C 0.686 178.047 177.584 -0.371 0.000 1.103 62 A CA -0.452 51.380 52.037 -0.342 0.000 0.789 62 A CB 0.443 19.077 19.000 -0.610 0.000 1.035 62 A HN 0.842 nan 8.150 nan 0.000 0.491 63 R N 1.989 122.421 120.500 -0.113 0.000 2.566 63 R HA 0.084 4.427 4.340 0.006 0.000 0.388 63 R C 0.190 176.511 176.300 0.034 0.000 0.989 63 R CA 0.226 56.303 56.100 -0.039 0.000 1.164 63 R CB -0.188 30.173 30.300 0.102 0.000 1.459 63 R HN 0.875 nan 8.270 nan 0.000 0.553 64 F N -1.065 118.995 119.950 0.182 0.000 2.780 64 F HA 0.341 4.872 4.527 0.006 0.000 0.299 64 F C 1.324 177.241 175.800 0.195 0.000 1.146 64 F CA -0.078 58.037 58.000 0.192 0.000 1.428 64 F CB -0.419 38.714 39.000 0.221 0.000 1.115 64 F HN 0.100 nan 8.300 nan 0.000 0.583 65 G N 1.227 110.118 108.800 0.152 0.000 2.672 65 G HA2 -0.340 3.623 3.960 0.006 0.000 0.332 65 G HA3 -0.340 3.623 3.960 0.006 0.000 0.332 65 G C 1.192 176.369 174.900 0.461 0.000 1.213 65 G CA 0.486 45.737 45.100 0.252 0.000 0.980 65 G HN 1.075 nan 8.290 nan 0.000 0.548 66 G N 0.009 109.006 108.800 0.329 0.000 3.651 66 G HA2 0.428 4.392 3.960 0.006 0.000 0.279 66 G HA3 0.428 4.392 3.960 0.006 0.000 0.279 66 G C -0.159 174.873 174.900 0.220 0.000 1.024 66 G CA 1.087 46.348 45.100 0.269 0.000 0.813 66 G HN 0.698 nan 8.290 nan 0.000 0.518 67 D N 1.000 121.559 120.400 0.265 0.000 2.396 67 D HA 0.246 4.890 4.640 0.006 0.000 0.225 67 D C 1.428 177.792 176.300 0.107 0.000 1.121 67 D CA -0.438 53.664 54.000 0.171 0.000 0.853 67 D CB 1.857 42.764 40.800 0.178 0.000 1.043 67 D HN -0.108 nan 8.370 nan 0.000 0.500 68 V N 4.220 124.164 119.914 0.049 0.000 2.343 68 V HA -0.213 3.911 4.120 0.006 0.000 0.247 68 V C 2.412 178.490 176.094 -0.027 0.000 1.051 68 V CA 2.138 64.428 62.300 -0.016 0.000 1.036 68 V CB -0.585 31.241 31.823 0.005 0.000 0.654 68 V HN 0.694 nan 8.190 nan 0.000 0.451 69 A N -0.149 122.681 122.820 0.016 0.000 1.898 69 A HA -0.240 4.083 4.320 0.006 0.000 0.216 69 A C 2.183 179.788 177.584 0.035 0.000 1.181 69 A CA 1.954 54.004 52.037 0.023 0.000 0.620 69 A CB -0.498 18.523 19.000 0.036 0.000 0.819 69 A HN 0.536 nan 8.150 nan 0.000 0.442 70 E N 0.285 120.527 120.200 0.069 0.000 2.085 70 E HA -0.098 4.256 4.350 0.006 0.000 0.194 70 E C 1.995 178.660 176.600 0.108 0.000 0.994 70 E CA 1.568 58.044 56.400 0.127 0.000 0.801 70 E CB -0.437 29.388 29.700 0.208 0.000 0.743 70 E HN 0.487 nan 8.360 nan 0.000 0.453 71 A N 0.568 123.330 122.820 -0.096 0.000 1.933 71 A HA -0.207 4.116 4.320 0.006 0.000 0.218 71 A C 1.997 179.531 177.584 -0.084 0.000 1.175 71 A CA 1.681 53.463 52.037 -0.424 0.000 0.628 71 A CB -0.527 17.825 19.000 -1.080 0.000 0.814 71 A HN 0.355 nan 8.150 nan 0.000 0.444 72 E N -0.449 119.713 120.200 -0.063 0.000 2.072 72 E HA -0.174 4.179 4.350 0.006 0.000 0.191 72 E C 2.311 178.913 176.600 0.003 0.000 0.985 72 E CA 1.058 57.433 56.400 -0.042 0.000 0.801 72 E CB -0.178 29.508 29.700 -0.023 0.000 0.750 72 E HN 0.544 nan 8.360 nan 0.000 0.452 73 R N 0.865 121.397 120.500 0.053 0.000 2.092 73 R HA -0.096 4.248 4.340 0.006 0.000 0.231 73 R C 2.227 178.619 176.300 0.153 0.000 1.119 73 R CA 1.018 57.170 56.100 0.088 0.000 0.970 73 R CB -0.092 30.258 30.300 0.084 0.000 0.864 73 R HN 0.236 nan 8.270 nan 0.000 0.440 74 E N 0.639 120.969 120.200 0.217 0.000 2.051 74 E HA -0.186 4.167 4.350 0.006 0.000 0.192 74 E C 2.091 178.780 176.600 0.148 0.000 0.991 74 E CA 1.212 57.805 56.400 0.322 0.000 0.799 74 E CB -0.125 29.924 29.700 0.581 0.000 0.748 74 E HN 0.336 nan 8.360 nan 0.000 0.449 75 A N 1.190 123.974 122.820 -0.059 0.000 1.908 75 A HA -0.276 4.048 4.320 0.006 0.000 0.218 75 A C 2.140 179.628 177.584 -0.160 0.000 1.181 75 A CA 1.827 53.559 52.037 -0.508 0.000 0.627 75 A CB -0.458 18.052 19.000 -0.817 0.000 0.818 75 A HN 0.117 nan 8.150 nan 0.000 0.445 76 Q N -1.486 118.295 119.800 -0.032 0.000 2.123 76 Q HA -0.075 4.268 4.340 0.006 0.000 0.199 76 Q C 1.667 177.738 176.000 0.118 0.000 0.966 76 Q CA 1.624 57.439 55.803 0.021 0.000 0.845 76 Q CB -0.531 28.232 28.738 0.041 0.000 0.907 76 Q HN 0.607 nan 8.270 nan 0.000 0.439 77 F N -0.110 119.868 119.950 0.046 0.000 2.134 77 F HA -0.173 4.357 4.527 0.006 0.000 0.299 77 F C 1.754 177.650 175.800 0.160 0.000 1.097 77 F CA 1.228 59.289 58.000 0.102 0.000 1.264 77 F CB -0.590 38.501 39.000 0.151 0.000 1.001 77 F HN 0.245 nan 8.300 nan 0.000 0.479 78 F N 0.929 120.830 119.950 -0.083 0.000 2.075 78 F HA -0.190 4.340 4.527 0.006 0.000 0.297 78 F C 2.011 177.695 175.800 -0.192 0.000 1.113 78 F CA 1.776 59.691 58.000 -0.141 0.000 1.218 78 F CB -1.102 37.852 39.000 -0.077 0.000 0.984 78 F HN -0.003 nan 8.300 nan 0.000 0.472 79 L N 0.011 121.086 121.223 -0.246 0.000 2.079 79 L HA -0.242 4.101 4.340 0.006 0.000 0.210 79 L C 2.049 178.789 176.870 -0.217 0.000 1.081 79 L CA 1.588 56.224 54.840 -0.341 0.000 0.752 79 L CB -0.849 41.086 42.059 -0.207 0.000 0.896 79 L HN 0.060 nan 8.230 nan 0.000 0.433 80 D N -0.271 120.047 120.400 -0.137 0.000 2.309 80 D HA -0.121 4.523 4.640 0.006 0.000 0.212 80 D C 1.336 177.540 176.300 -0.160 0.000 0.968 80 D CA 0.909 54.847 54.000 -0.103 0.000 0.882 80 D CB -0.116 40.669 40.800 -0.024 0.000 0.918 80 D HN 0.363 nan 8.370 nan 0.000 0.503 81 N N -0.142 118.408 118.700 -0.249 0.000 2.177 81 N HA 0.038 4.781 4.740 0.006 0.000 0.218 81 N C -0.358 174.959 175.510 -0.323 0.000 1.182 81 N CA -0.029 52.857 53.050 -0.273 0.000 0.882 81 N CB 1.935 40.205 38.487 -0.361 0.000 1.052 81 N HN -0.051 nan 8.380 nan 0.000 0.519 82 V N 4.084 123.779 119.914 -0.365 0.000 2.485 82 V HA 0.044 4.167 4.120 0.006 0.000 0.287 82 V C -0.796 175.101 176.094 -0.327 0.000 1.022 82 V CA -0.414 61.606 62.300 -0.466 0.000 1.067 82 V CB 1.101 32.681 31.823 -0.406 0.000 0.967 82 V HN 0.162 nan 8.190 nan 0.000 0.479 83 P HA 0.104 nan 4.420 nan 0.000 0.239 83 P C -0.066 177.199 177.300 -0.058 0.000 1.188 83 P CA 0.535 63.511 63.100 -0.208 0.000 0.794 83 P CB 0.431 31.992 31.700 -0.232 0.000 0.937 84 M N -2.971 116.646 119.600 0.029 0.000 2.603 84 M HA 0.408 4.892 4.480 0.006 0.000 0.275 84 M C -1.026 175.422 176.300 0.246 0.000 1.226 84 M CA -1.066 54.320 55.300 0.144 0.000 0.870 84 M CB 2.177 34.885 32.600 0.180 0.000 1.716 84 M HN -0.397 nan 8.290 nan 0.000 0.482 85 Q N 2.072 121.981 119.800 0.182 0.000 2.289 85 Q HA 0.513 4.857 4.340 0.006 0.000 0.273 85 Q C -1.035 175.089 176.000 0.208 0.000 1.029 85 Q CA -0.266 55.654 55.803 0.194 0.000 0.896 85 Q CB 0.781 29.559 28.738 0.067 0.000 1.182 85 Q HN 0.638 nan 8.270 nan 0.000 0.385 86 V N 0.593 120.673 119.914 0.278 0.000 3.181 86 V HA 0.405 4.528 4.120 0.006 0.000 0.308 86 V C 0.172 176.369 176.094 0.172 0.000 1.214 86 V CA -0.894 61.506 62.300 0.167 0.000 1.053 86 V CB 1.993 33.863 31.823 0.078 0.000 1.069 86 V HN 0.816 nan 8.190 nan 0.000 0.441 87 K N -0.225 120.200 120.400 0.042 0.000 2.116 87 K HA 0.182 4.505 4.320 0.006 0.000 0.203 87 K C -0.481 176.012 176.600 -0.178 0.000 1.052 87 K CA 1.348 57.539 56.287 -0.160 0.000 0.952 87 K CB -0.019 32.210 32.500 -0.451 0.000 0.729 87 K HN 0.691 nan 8.250 nan 0.000 0.446 88 Y N 0.231 120.656 120.300 0.209 0.000 2.429 88 Y HA 0.421 4.974 4.550 0.006 0.000 0.342 88 Y C -0.312 175.723 175.900 0.225 0.000 1.004 88 Y CA -1.022 57.220 58.100 0.237 0.000 1.075 88 Y CB 1.533 40.176 38.460 0.305 0.000 1.214 88 Y HN -0.217 nan 8.280 nan 0.000 0.455 89 L N 3.716 125.184 121.223 0.408 0.000 2.385 89 L HA 0.687 5.030 4.340 0.006 0.000 0.273 89 L C -1.199 176.030 176.870 0.599 0.000 0.990 89 L CA -1.102 53.991 54.840 0.422 0.000 0.821 89 L CB 1.950 44.038 42.059 0.048 0.000 1.279 89 L HN 0.336 nan 8.230 nan 0.000 0.412 90 V N 3.752 124.109 119.914 0.738 0.000 2.459 90 V HA 0.343 4.466 4.120 0.006 0.000 0.295 90 V C -0.316 176.087 176.094 0.514 0.000 1.029 90 V CA -0.639 62.036 62.300 0.626 0.000 0.874 90 V CB 2.254 34.498 31.823 0.701 0.000 0.985 90 V HN 0.460 nan 8.190 nan 0.000 0.438 91 L N 4.393 125.840 121.223 0.373 0.000 2.261 91 L HA 0.517 4.860 4.340 0.006 0.000 0.289 91 L C -0.150 176.717 176.870 -0.005 0.000 1.059 91 L CA 0.243 55.133 54.840 0.083 0.000 0.816 91 L CB 0.739 42.808 42.059 0.016 0.000 1.191 91 L HN 0.672 nan 8.230 nan 0.000 0.431 92 D N 4.376 124.730 120.400 -0.076 0.000 2.428 92 D HA 0.085 4.728 4.640 0.006 0.000 0.221 92 D C -1.576 174.485 176.300 -0.398 0.000 1.123 92 D CA -0.019 53.879 54.000 -0.169 0.000 0.869 92 D CB 0.151 40.829 40.800 -0.204 0.000 1.032 92 D HN 0.524 nan 8.370 nan 0.000 0.506 93 Y N 3.700 123.670 120.300 -0.550 0.000 2.712 93 Y HA 0.205 4.759 4.550 0.006 0.000 0.328 93 Y C 0.320 175.812 175.900 -0.681 0.000 0.995 93 Y CA -0.238 57.522 58.100 -0.566 0.000 1.283 93 Y CB 0.691 38.976 38.460 -0.292 0.000 1.092 93 Y HN 0.447 nan 8.280 nan 0.000 0.519 94 Q N 1.797 120.905 119.800 -1.153 0.000 2.028 94 Q HA 0.335 4.679 4.340 0.006 0.000 0.207 94 Q C -1.290 173.919 176.000 -1.318 0.000 0.776 94 Q CA -0.342 54.541 55.803 -1.533 0.000 1.015 94 Q CB 0.972 29.286 28.738 -0.707 0.000 1.215 94 Q HN 0.454 nan 8.270 nan 0.000 0.445 95 D N 0.111 119.974 120.400 -0.895 0.000 2.622 95 D HA 0.204 4.847 4.640 0.006 0.000 0.255 95 D C -1.186 174.969 176.300 -0.241 0.000 1.246 95 D CA -0.003 53.798 54.000 -0.333 0.000 0.795 95 D CB 1.236 41.974 40.800 -0.102 0.000 1.369 95 D HN 0.113 nan 8.370 nan 0.000 0.425 96 D N 0.430 120.796 120.400 -0.058 0.000 2.697 96 D HA -0.105 4.538 4.640 0.006 0.000 0.238 96 D C -2.191 174.081 176.300 -0.046 0.000 1.152 96 D CA 0.377 54.353 54.000 -0.040 0.000 0.666 96 D CB -1.067 39.705 40.800 -0.047 0.000 1.037 96 D HN 0.256 nan 8.370 nan 0.000 0.423 97 P HA 0.144 nan 4.420 nan 0.000 0.278 97 P C 0.375 177.701 177.300 0.043 0.000 1.238 97 P CA -0.327 62.786 63.100 0.022 0.000 0.794 97 P CB 1.124 32.765 31.700 -0.098 0.000 0.955 98 S N 0.995 116.752 115.700 0.095 0.000 2.608 98 S HA 0.240 4.713 4.470 0.006 0.000 0.261 98 S C 1.571 176.189 174.600 0.031 0.000 1.314 98 S CA 0.147 58.389 58.200 0.070 0.000 0.992 98 S CB -0.119 63.139 63.200 0.097 0.000 0.935 98 S HN 0.566 nan 8.310 nan 0.000 0.564 99 G N -0.403 108.410 108.800 0.022 0.000 2.920 99 G HA2 0.099 4.062 3.960 0.006 0.000 0.208 99 G HA3 0.099 4.062 3.960 0.006 0.000 0.208 99 G C 0.036 174.938 174.900 0.004 0.000 1.159 99 G CA 0.139 45.241 45.100 0.002 0.000 0.784 99 G HN 0.785 nan 8.290 nan 0.000 0.535 100 D N 0.126 120.538 120.400 0.020 0.000 2.440 100 D HA 0.513 5.157 4.640 0.006 0.000 0.239 100 D C 1.188 177.504 176.300 0.025 0.000 1.084 100 D CA -0.307 53.705 54.000 0.020 0.000 0.843 100 D CB 1.575 42.392 40.800 0.029 0.000 1.097 100 D HN -0.043 nan 8.370 nan 0.000 0.531 101 A N 3.740 126.564 122.820 0.007 0.000 1.969 101 A HA -0.189 4.134 4.320 0.006 0.000 0.218 101 A C 1.849 179.442 177.584 0.015 0.000 1.169 101 A CA 1.303 53.343 52.037 0.006 0.000 0.635 101 A CB -0.188 18.803 19.000 -0.015 0.000 0.810 101 A HN 0.546 nan 8.150 nan 0.000 0.445 102 Q N -0.025 119.782 119.800 0.012 0.000 2.119 102 Q HA 0.032 4.375 4.340 0.006 0.000 0.201 102 Q C 2.032 178.048 176.000 0.028 0.000 0.972 102 Q CA 1.914 57.724 55.803 0.011 0.000 0.847 102 Q CB -0.586 28.155 28.738 0.006 0.000 0.903 102 Q HN 0.534 nan 8.270 nan 0.000 0.433 103 A N 0.512 123.356 122.820 0.041 0.000 1.883 103 A HA -0.270 4.053 4.320 0.006 0.000 0.217 103 A C 1.869 179.509 177.584 0.092 0.000 1.186 103 A CA 1.834 53.909 52.037 0.063 0.000 0.624 103 A CB -1.013 18.030 19.000 0.072 0.000 0.822 103 A HN 0.661 nan 8.150 nan 0.000 0.444 104 N N -0.730 118.035 118.700 0.108 0.000 2.061 104 N HA -0.152 4.592 4.740 0.006 0.000 0.193 104 N C 1.685 177.217 175.510 0.036 0.000 1.030 104 N CA 1.873 55.006 53.050 0.139 0.000 0.856 104 N CB -0.376 38.214 38.487 0.172 0.000 1.023 104 N HN 0.488 nan 8.380 nan 0.000 0.424 105 T N 1.024 115.585 114.554 0.011 0.000 2.746 105 T HA -0.072 4.282 4.350 0.006 0.000 0.267 105 T C 1.499 176.209 174.700 0.016 0.000 1.039 105 T CA 0.986 63.077 62.100 -0.016 0.000 1.142 105 T CB -0.261 68.598 68.868 -0.016 0.000 0.866 105 T HN 0.258 nan 8.240 nan 0.000 0.444 106 N N 1.453 120.172 118.700 0.032 0.000 2.166 106 N HA 0.013 4.757 4.740 0.006 0.000 0.186 106 N C 2.079 177.612 175.510 0.038 0.000 1.019 106 N CA 1.254 54.327 53.050 0.038 0.000 0.856 106 N CB -0.560 37.948 38.487 0.034 0.000 0.993 106 N HN 0.441 nan 8.380 nan 0.000 0.426 107 A N 0.529 123.377 122.820 0.046 0.000 1.873 107 A HA -0.109 4.214 4.320 0.006 0.000 0.215 107 A C 2.649 180.202 177.584 -0.050 0.000 1.186 107 A CA 1.166 53.189 52.037 -0.024 0.000 0.616 107 A CB -1.039 18.036 19.000 0.125 0.000 0.823 107 A HN 0.411 nan 8.150 nan 0.000 0.442 108 C N -0.708 118.639 119.300 0.077 0.000 2.413 108 C HA -0.088 4.375 4.460 0.006 0.000 0.276 108 C C 2.650 177.736 174.990 0.159 0.000 1.248 108 C CA 1.095 60.183 59.018 0.116 0.000 1.742 108 C CB -1.553 26.171 27.740 -0.026 0.000 2.017 108 C HN 0.623 nan 8.230 nan 0.000 0.481 109 L N 0.241 121.545 121.223 0.134 0.000 2.083 109 L HA -0.144 4.199 4.340 0.006 0.000 0.209 109 L C 2.822 179.823 176.870 0.219 0.000 1.083 109 L CA 1.267 56.242 54.840 0.226 0.000 0.752 109 L CB -0.554 41.613 42.059 0.179 0.000 0.899 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 R N 0.044 120.616 120.500 0.121 0.000 2.075 110 R HA -0.184 4.159 4.340 0.006 0.000 0.232 110 R C 2.150 178.500 176.300 0.083 0.000 1.126 110 R CA 1.521 57.668 56.100 0.079 0.000 0.963 110 R CB -0.848 29.457 30.300 0.007 0.000 0.858 110 R HN 0.230 nan 8.270 nan 0.000 0.435 111 F N 0.348 120.249 119.950 -0.081 0.000 2.069 111 F HA -0.230 4.301 4.527 0.006 0.000 0.298 111 F C 2.010 177.821 175.800 0.018 0.000 1.113 111 F CA 2.107 60.080 58.000 -0.045 0.000 1.214 111 F CB -0.144 38.836 39.000 -0.033 0.000 0.978 111 F HN 0.006 nan 8.300 nan 0.000 0.474 112 M N -0.466 119.305 119.600 0.284 0.000 2.159 112 M HA -0.239 4.245 4.480 0.006 0.000 0.263 112 M C 2.171 178.377 176.300 -0.156 0.000 1.063 112 M CA 1.748 57.013 55.300 -0.057 0.000 1.110 112 M CB -0.525 31.818 32.600 -0.429 0.000 1.374 112 M HN 0.210 nan 8.290 nan 0.000 0.411 113 Q N 0.636 120.509 119.800 0.122 0.000 2.119 113 Q HA -0.045 4.298 4.340 0.006 0.000 0.201 113 Q C 1.805 177.873 176.000 0.113 0.000 0.972 113 Q CA 1.701 57.669 55.803 0.275 0.000 0.847 113 Q CB -0.164 28.748 28.738 0.289 0.000 0.903 113 Q HN 0.499 nan 8.270 nan 0.000 0.433 114 M N -0.794 118.815 119.600 0.016 0.000 2.175 114 M HA -0.141 4.343 4.480 0.006 0.000 0.264 114 M C 1.538 177.816 176.300 -0.036 0.000 1.063 114 M CA 0.792 56.069 55.300 -0.039 0.000 1.119 114 M CB -0.189 32.332 32.600 -0.131 0.000 1.377 114 M HN 0.226 nan 8.290 nan 0.000 0.415 115 I N 0.660 121.194 120.570 -0.060 0.000 2.163 115 I HA -0.235 3.939 4.170 0.006 0.000 0.243 115 I C 2.734 178.923 176.117 0.120 0.000 1.085 115 I CA 1.710 63.019 61.300 0.014 0.000 1.347 115 I CB -1.707 36.320 38.000 0.046 0.000 1.044 115 I HN 0.214 nan 8.210 nan 0.000 0.408 116 A N 0.648 123.529 122.820 0.101 0.000 1.877 116 A HA -0.229 4.094 4.320 0.006 0.000 0.216 116 A C 1.987 179.644 177.584 0.121 0.000 1.186 116 A CA 2.037 54.167 52.037 0.155 0.000 0.620 116 A CB -0.763 18.410 19.000 0.288 0.000 0.822 116 A HN 0.362 nan 8.150 nan 0.000 0.443 117 D N 0.053 120.515 120.400 0.102 0.000 2.190 117 D HA -0.078 4.565 4.640 0.006 0.000 0.200 117 D C 1.834 178.159 176.300 0.042 0.000 0.992 117 D CA 1.505 55.543 54.000 0.064 0.000 0.854 117 D CB -0.286 40.545 40.800 0.052 0.000 0.936 117 D HN 0.464 nan 8.370 nan 0.000 0.462 118 A N -0.736 122.124 122.820 0.067 0.000 2.251 118 A HA 0.448 4.771 4.320 0.006 0.000 0.209 118 A C 1.629 179.182 177.584 -0.052 0.000 1.187 118 A CA 0.924 53.000 52.037 0.065 0.000 0.823 118 A CB -0.047 19.054 19.000 0.169 0.000 0.846 118 A HN 0.242 nan 8.150 nan 0.000 0.486 119 G N -2.306 106.456 108.800 -0.064 0.000 2.131 119 G HA2 -0.227 3.737 3.960 0.006 0.000 0.201 119 G HA3 -0.227 3.737 3.960 0.006 0.000 0.201 119 G C -0.200 174.514 174.900 -0.311 0.000 1.000 119 G CA 0.181 45.158 45.100 -0.205 0.000 0.680 119 G HN 0.433 nan 8.290 nan 0.000 0.514 120 Y N -0.397 119.897 120.300 -0.010 0.000 2.621 120 Y HA 0.689 5.242 4.550 0.006 0.000 0.334 120 Y C 0.740 176.643 175.900 0.006 0.000 1.074 120 Y CA -1.072 57.020 58.100 -0.013 0.000 1.149 120 Y CB 1.225 39.688 38.460 0.005 0.000 1.302 120 Y HN -0.032 nan 8.280 nan 0.000 0.501 121 K N 3.678 124.170 120.400 0.154 0.000 2.234 121 K HA 0.316 4.640 4.320 0.006 0.000 0.277 121 K C -2.692 174.054 176.600 0.243 0.000 1.038 121 K CA -1.880 54.488 56.287 0.134 0.000 0.888 121 K CB 0.752 33.239 32.500 -0.021 0.000 1.091 121 K HN 0.260 nan 8.250 nan 0.000 0.467 122 P HA 0.279 nan 4.420 nan 0.000 0.281 122 P C -0.681 176.728 177.300 0.182 0.000 1.249 122 P CA -0.347 62.833 63.100 0.132 0.000 0.810 122 P CB 1.100 32.689 31.700 -0.184 0.000 1.008 123 I N 2.089 122.818 120.570 0.265 0.000 2.619 123 I HA 0.241 4.414 4.170 0.006 0.000 0.292 123 I C -0.766 175.566 176.117 0.358 0.000 1.100 123 I CA -0.923 60.537 61.300 0.267 0.000 1.043 123 I CB 1.913 40.062 38.000 0.249 0.000 1.239 123 I HN 0.411 nan 8.210 nan 0.000 0.420 124 Y N 7.204 127.634 120.300 0.216 0.000 2.335 124 Y HA 0.430 4.983 4.550 0.006 0.000 0.339 124 Y C -1.282 174.770 175.900 0.253 0.000 0.987 124 Y CA -0.521 57.699 58.100 0.201 0.000 1.140 124 Y CB 0.988 39.530 38.460 0.137 0.000 1.173 124 Y HN 0.511 nan 8.280 nan 0.000 0.486 125 Y N 5.662 125.712 120.300 -0.417 0.000 2.352 125 Y HA 0.655 5.208 4.550 0.006 0.000 0.339 125 Y C -0.553 174.912 175.900 -0.724 0.000 0.992 125 Y CA -0.199 57.645 58.100 -0.428 0.000 1.100 125 Y CB 1.475 39.667 38.460 -0.447 0.000 1.192 125 Y HN 0.740 nan 8.280 nan 0.000 0.458 126 S N 3.911 118.802 115.700 -1.348 0.000 2.714 126 S HA 0.459 4.932 4.470 0.006 0.000 0.280 126 S C -1.887 172.235 174.600 -0.797 0.000 1.200 126 S CA -0.543 57.036 58.200 -1.035 0.000 0.900 126 S CB 0.137 62.998 63.200 -0.564 0.000 1.235 126 S HN 0.763 nan 8.310 nan 0.000 0.512 127 Y N 0.698 120.662 120.300 -0.561 0.000 2.587 127 Y HA 0.690 5.243 4.550 0.006 0.000 0.337 127 Y C 1.167 176.916 175.900 -0.253 0.000 1.065 127 Y CA -0.835 57.024 58.100 -0.403 0.000 1.126 127 Y CB 1.005 39.239 38.460 -0.377 0.000 1.279 127 Y HN 0.749 nan 8.280 nan 0.000 0.489 128 K N 0.901 121.185 120.400 -0.192 0.000 1.985 128 K HA -0.047 4.276 4.320 0.006 0.000 0.210 128 K C -0.995 175.372 176.600 -0.388 0.000 1.047 128 K CA 1.655 57.718 56.287 -0.373 0.000 0.932 128 K CB -1.195 31.101 32.500 -0.341 0.000 0.716 128 K HN 0.609 nan 8.250 nan 0.000 0.439 129 P HA -0.175 nan 4.420 nan 0.000 0.218 129 P C 1.310 178.520 177.300 -0.149 0.000 1.149 129 P CA 1.167 64.227 63.100 -0.066 0.000 0.817 129 P CB -0.150 31.594 31.700 0.073 0.000 0.785 130 F N 1.091 120.687 119.950 -0.591 0.000 2.134 130 F HA -0.163 4.367 4.527 0.006 0.000 0.299 130 F C 2.110 177.709 175.800 -0.335 0.000 1.097 130 F CA 1.908 59.522 58.000 -0.643 0.000 1.264 130 F CB -0.888 37.292 39.000 -1.365 0.000 1.001 130 F HN -0.136 nan 8.300 nan 0.000 0.479 131 T N -0.903 113.575 114.554 -0.127 0.000 2.737 131 T HA -0.189 4.164 4.350 0.006 0.000 0.265 131 T C 1.704 176.402 174.700 -0.002 0.000 1.038 131 T CA 1.643 63.737 62.100 -0.010 0.000 1.144 131 T CB -0.475 68.357 68.868 -0.061 0.000 0.866 131 T HN 0.304 nan 8.240 nan 0.000 0.434 132 H N 1.516 120.543 119.070 -0.072 0.000 2.352 132 H HA -0.039 4.520 4.556 0.006 0.000 0.299 132 H C 2.030 177.311 175.328 -0.078 0.000 1.097 132 H CA 1.212 57.239 56.048 -0.034 0.000 1.311 132 H CB -0.444 29.298 29.762 -0.033 0.000 1.377 132 H HN 0.335 nan 8.280 nan 0.000 0.504 133 D N -0.463 119.920 120.400 -0.028 0.000 2.234 133 D HA -0.046 4.597 4.640 0.006 0.000 0.205 133 D C 1.319 177.518 176.300 -0.168 0.000 0.962 133 D CA 0.639 54.572 54.000 -0.113 0.000 0.855 133 D CB 0.145 40.838 40.800 -0.178 0.000 0.951 133 D HN 0.372 nan 8.370 nan 0.000 0.500 134 N N -0.284 118.275 118.700 -0.235 0.000 2.239 134 N HA 0.055 4.798 4.740 0.006 0.000 0.208 134 N C 0.416 175.900 175.510 -0.045 0.000 1.200 134 N CA 0.182 53.096 53.050 -0.227 0.000 0.895 134 N CB 2.216 40.355 38.487 -0.580 0.000 1.085 134 N HN 0.122 nan 8.380 nan 0.000 0.500 135 V N -1.723 118.190 119.914 -0.001 0.000 3.158 135 V HA 0.570 4.693 4.120 0.006 0.000 0.311 135 V C -1.278 174.832 176.094 0.027 0.000 1.181 135 V CA -0.911 61.398 62.300 0.015 0.000 1.054 135 V CB 2.541 34.360 31.823 -0.008 0.000 1.085 135 V HN -0.232 nan 8.190 nan 0.000 0.446 136 D N 0.244 120.642 120.400 -0.003 0.000 2.477 136 D HA 0.303 4.947 4.640 0.006 0.000 0.239 136 D C 0.510 176.786 176.300 -0.039 0.000 1.102 136 D CA -0.415 53.577 54.000 -0.012 0.000 0.901 136 D CB 0.676 41.449 40.800 -0.046 0.000 1.026 136 D HN 0.750 nan 8.370 nan 0.000 0.515 137 Y N 2.008 122.247 120.300 -0.101 0.000 2.421 137 Y HA -0.097 4.457 4.550 0.005 0.000 0.292 137 Y C 1.608 177.461 175.900 -0.078 0.000 1.136 137 Y CA 0.775 58.778 58.100 -0.161 0.000 1.255 137 Y CB -0.088 38.274 38.460 -0.163 0.000 0.991 137 Y HN 0.180 nan 8.280 nan 0.000 0.552 138 Q N 1.239 120.679 119.800 -0.599 0.000 2.181 138 Q HA -0.210 4.133 4.340 0.006 0.000 0.205 138 Q C 2.008 177.896 176.000 -0.186 0.000 0.980 138 Q CA 1.865 57.410 55.803 -0.430 0.000 0.862 138 Q CB -0.367 28.134 28.738 -0.395 0.000 0.905 138 Q HN 0.763 nan 8.270 nan 0.000 0.429 139 Q N -0.140 119.581 119.800 -0.132 0.000 2.172 139 Q HA -0.028 4.316 4.340 0.006 0.000 0.200 139 Q C 2.190 178.175 176.000 -0.025 0.000 0.964 139 Q CA 0.641 56.401 55.803 -0.071 0.000 0.855 139 Q CB 0.009 28.715 28.738 -0.053 0.000 0.918 139 Q HN 0.374 nan 8.270 nan 0.000 0.444 140 I N 0.621 121.188 120.570 -0.005 0.000 2.179 140 I HA -0.298 3.876 4.170 0.006 0.000 0.242 140 I C 2.092 178.297 176.117 0.147 0.000 1.088 140 I CA 1.169 62.530 61.300 0.101 0.000 1.357 140 I CB -0.233 37.767 38.000 -0.000 0.000 1.051 140 I HN 0.203 nan 8.210 nan 0.000 0.409 141 L N 0.472 121.744 121.223 0.082 0.000 2.131 141 L HA -0.193 4.151 4.340 0.006 0.000 0.210 141 L C 2.827 179.711 176.870 0.024 0.000 1.092 141 L CA 1.125 56.018 54.840 0.089 0.000 0.759 141 L CB -0.776 41.324 42.059 0.068 0.000 0.903 141 L HN 0.256 nan 8.230 nan 0.000 0.435 142 A N -0.490 122.311 122.820 -0.032 0.000 1.933 142 A HA -0.231 4.093 4.320 0.006 0.000 0.218 142 A C 2.241 179.752 177.584 -0.122 0.000 1.175 142 A CA 1.548 53.545 52.037 -0.066 0.000 0.628 142 A CB -0.309 18.646 19.000 -0.075 0.000 0.814 142 A HN 0.486 nan 8.150 nan 0.000 0.444 143 Q N -2.291 117.390 119.800 -0.199 0.000 2.250 143 Q HA 0.143 4.486 4.340 0.006 0.000 0.200 143 Q C -0.667 174.889 176.000 -0.740 0.000 0.941 143 Q CA 0.463 55.959 55.803 -0.513 0.000 0.872 143 Q CB 0.304 28.639 28.738 -0.672 0.000 0.965 143 Q HN 0.673 nan 8.270 nan 0.000 0.480 144 F N 0.842 120.825 119.950 0.055 0.000 2.691 144 F HA 0.368 4.898 4.527 0.006 0.000 0.371 144 F C -2.377 173.470 175.800 0.078 0.000 1.159 144 F CA -2.563 55.484 58.000 0.079 0.000 1.174 144 F CB 1.276 40.342 39.000 0.111 0.000 1.419 144 F HN -0.175 nan 8.300 nan 0.000 0.514 145 P HA 0.049 nan 4.420 nan 0.000 0.269 145 P C -0.347 177.043 177.300 0.151 0.000 1.209 145 P CA 0.185 63.363 63.100 0.130 0.000 0.776 145 P CB 0.355 32.107 31.700 0.086 0.000 0.876 146 N N -0.284 118.496 118.700 0.134 0.000 2.725 146 N HA -0.176 4.567 4.740 0.006 0.000 0.251 146 N C -0.114 175.447 175.510 0.086 0.000 1.031 146 N CA 0.685 53.802 53.050 0.113 0.000 0.720 146 N CB -1.262 37.284 38.487 0.098 0.000 0.930 146 N HN 0.453 nan 8.380 nan 0.000 0.543 147 S N -1.702 114.077 115.700 0.132 0.000 2.593 147 S HA 0.306 4.779 4.470 0.006 0.000 0.236 147 S C 0.059 174.742 174.600 0.138 0.000 0.991 147 S CA -0.516 57.757 58.200 0.122 0.000 0.963 147 S CB 0.647 63.980 63.200 0.222 0.000 0.865 147 S HN 0.192 nan 8.310 nan 0.000 0.488 148 L N 2.342 123.652 121.223 0.146 0.000 2.325 148 L HA 0.630 4.973 4.340 0.006 0.000 0.279 148 L C -0.823 176.212 176.870 0.275 0.000 1.054 148 L CA -0.291 54.695 54.840 0.243 0.000 0.804 148 L CB 1.017 43.199 42.059 0.205 0.000 1.200 148 L HN 0.530 nan 8.230 nan 0.000 0.436 149 W N 6.775 128.169 121.300 0.155 0.000 2.463 149 W HA 0.523 5.186 4.660 0.005 0.000 0.316 149 W C -1.729 174.896 176.519 0.177 0.000 1.004 149 W CA -1.119 56.414 57.345 0.314 0.000 1.309 149 W CB 0.734 30.525 29.460 0.552 0.000 1.288 149 W HN 0.113 nan 8.180 nan 0.000 0.423 150 I N 5.293 126.083 120.570 0.368 0.000 2.474 150 I HA 0.526 4.699 4.170 0.006 0.000 0.294 150 I C 0.356 176.548 176.117 0.125 0.000 1.005 150 I CA -0.984 60.318 61.300 0.004 0.000 1.113 150 I CB 0.907 38.861 38.000 -0.078 0.000 1.289 150 I HN 0.521 nan 8.210 nan 0.000 0.436 151 A N 4.125 126.868 122.820 -0.128 0.000 2.301 151 A HA 0.845 5.168 4.320 0.006 0.000 0.312 151 A C 0.224 177.769 177.584 -0.066 0.000 1.182 151 A CA -0.318 51.709 52.037 -0.017 0.000 0.826 151 A CB 0.985 19.842 19.000 -0.238 0.000 1.134 151 A HN 0.957 nan 8.150 nan 0.000 0.501 152 G N 0.773 109.646 108.800 0.120 0.000 2.152 152 G HA2 0.448 4.411 3.960 0.006 0.000 0.290 152 G HA3 0.448 4.411 3.960 0.006 0.000 0.290 152 G C -0.465 174.677 174.900 0.403 0.000 1.307 152 G CA -0.341 44.834 45.100 0.124 0.000 1.289 152 G HN 0.685 nan 8.290 nan 0.000 0.612 153 Y N 2.216 122.580 120.300 0.108 0.000 2.462 153 Y HA 0.283 4.836 4.550 0.005 0.000 0.261 153 Y C 2.194 178.064 175.900 -0.050 0.000 1.146 153 Y CA -0.239 57.874 58.100 0.023 0.000 1.283 153 Y CB 0.718 39.133 38.460 -0.076 0.000 1.090 153 Y HN 0.909 nan 8.280 nan 0.000 0.526 154 G N 1.638 110.419 108.800 -0.032 0.000 2.629 154 G HA2 -0.362 3.602 3.960 0.006 0.000 0.313 154 G HA3 -0.362 3.602 3.960 0.006 0.000 0.313 154 G C 0.535 175.115 174.900 -0.533 0.000 1.217 154 G CA 0.566 45.240 45.100 -0.710 0.000 0.994 154 G HN 0.129 nan 8.290 nan 0.000 0.549 155 L N 2.194 123.165 121.223 -0.420 0.000 2.478 155 L HA 0.211 4.555 4.340 0.006 0.000 0.223 155 L C 1.578 178.394 176.870 -0.089 0.000 1.140 155 L CA 1.507 56.230 54.840 -0.196 0.000 0.842 155 L CB -1.948 40.053 42.059 -0.096 0.000 0.953 155 L HN 0.850 nan 8.230 nan 0.000 0.452 156 N N 1.330 119.997 118.700 -0.055 0.000 2.746 156 N HA -0.205 4.538 4.740 0.006 0.000 0.250 156 N C -0.041 175.413 175.510 -0.094 0.000 1.055 156 N CA 0.511 53.524 53.050 -0.062 0.000 0.699 156 N CB -0.235 38.232 38.487 -0.034 0.000 0.919 156 N HN 0.523 nan 8.380 nan 0.000 0.548 157 D N -0.809 119.551 120.400 -0.067 0.000 2.363 157 D HA 0.235 4.878 4.640 0.006 0.000 0.214 157 D C 1.371 177.622 176.300 -0.082 0.000 1.093 157 D CA 0.762 54.725 54.000 -0.062 0.000 0.837 157 D CB 0.080 40.866 40.800 -0.022 0.000 0.948 157 D HN 0.512 nan 8.370 nan 0.000 0.507 158 G N -0.102 108.630 108.800 -0.114 0.000 2.176 158 G HA2 -0.211 3.753 3.960 0.006 0.000 0.232 158 G HA3 -0.211 3.753 3.960 0.006 0.000 0.232 158 G C 0.382 175.278 174.900 -0.008 0.000 0.986 158 G CA 0.342 45.354 45.100 -0.145 0.000 0.643 158 G HN 0.858 nan 8.290 nan 0.000 0.522 159 T N -2.102 112.479 114.554 0.046 0.000 2.924 159 T HA 0.825 5.178 4.350 0.006 0.000 0.291 159 T C 0.075 174.765 174.700 -0.017 0.000 1.045 159 T CA 0.336 62.465 62.100 0.049 0.000 1.015 159 T CB 2.171 71.051 68.868 0.019 0.000 1.103 159 T HN 1.719 nan 8.240 nan 0.000 0.496 160 A N 2.720 125.311 122.820 -0.382 0.000 2.376 160 A HA 0.476 4.799 4.320 0.006 0.000 0.298 160 A C 0.101 177.698 177.584 0.022 0.000 1.271 160 A CA -0.743 50.971 52.037 -0.538 0.000 0.926 160 A CB -0.595 17.793 19.000 -1.021 0.000 1.141 160 A HN 0.731 nan 8.150 nan 0.000 0.539 161 N N 2.759 121.628 118.700 0.283 0.000 2.546 161 N HA 0.162 4.906 4.740 0.006 0.000 0.238 161 N C 0.009 175.906 175.510 0.644 0.000 0.984 161 N CA -0.303 53.007 53.050 0.432 0.000 0.935 161 N CB 0.933 39.672 38.487 0.420 0.000 1.122 161 N HN 0.626 nan 8.380 nan 0.000 0.510 162 F N 2.084 122.264 119.950 0.384 0.000 2.333 162 F HA -0.092 4.438 4.527 0.006 0.000 0.300 162 F C 2.142 178.051 175.800 0.181 0.000 1.083 162 F CA 1.131 59.317 58.000 0.310 0.000 1.395 162 F CB 0.254 39.322 39.000 0.113 0.000 1.056 162 F HN 0.549 nan 8.300 nan 0.000 0.529 163 E N -1.022 119.262 120.200 0.140 0.000 2.267 163 E HA -0.257 4.096 4.350 0.006 0.000 0.197 163 E C 0.812 177.230 176.600 -0.303 0.000 0.998 163 E CA 1.217 57.532 56.400 -0.141 0.000 0.830 163 E CB -0.222 29.369 29.700 -0.183 0.000 0.751 163 E HN 0.585 nan 8.360 nan 0.000 0.491 164 Y N -0.919 119.416 120.300 0.058 0.000 2.607 164 Y HA 0.154 4.707 4.550 0.006 0.000 0.266 164 Y C -0.116 175.759 175.900 -0.043 0.000 1.178 164 Y CA -0.890 57.243 58.100 0.054 0.000 1.226 164 Y CB 0.139 38.699 38.460 0.167 0.000 1.144 164 Y HN -0.026 nan 8.280 nan 0.000 0.528 165 F N 5.130 124.844 119.950 -0.393 0.000 2.593 165 F HA 0.099 4.630 4.527 0.006 0.000 0.393 165 F C -2.050 173.431 175.800 -0.532 0.000 1.037 165 F CA -2.972 54.502 58.000 -0.876 0.000 1.195 165 F CB 0.639 38.868 39.000 -1.285 0.000 1.034 165 F HN -0.044 nan 8.300 nan 0.000 0.552 166 P HA 0.087 nan 4.420 nan 0.000 0.231 166 P C -0.771 176.078 177.300 -0.752 0.000 1.811 166 P CA -0.163 62.499 63.100 -0.730 0.000 1.051 166 P CB -0.073 31.293 31.700 -0.557 0.000 1.951 167 S N 3.247 118.670 115.700 -0.462 0.000 2.571 167 S HA 0.199 4.672 4.470 0.006 0.000 0.297 167 S C 0.378 174.912 174.600 -0.111 0.000 1.234 167 S CA 0.386 58.483 58.200 -0.173 0.000 1.120 167 S CB -0.473 62.731 63.200 0.007 0.000 0.923 167 S HN 0.327 nan 8.310 nan 0.000 0.504 168 M N 2.041 121.593 119.600 -0.081 0.000 2.575 168 M HA 0.366 4.849 4.480 0.006 0.000 0.284 168 M C -0.997 175.393 176.300 0.149 0.000 1.253 168 M CA -1.013 54.287 55.300 0.000 0.000 0.861 168 M CB 1.625 34.040 32.600 -0.309 0.000 1.733 168 M HN 0.297 nan 8.290 nan 0.000 0.462 169 D N 0.667 121.258 120.400 0.318 0.000 2.368 169 D HA 0.293 4.936 4.640 0.006 0.000 0.240 169 D C 1.109 177.579 176.300 0.285 0.000 1.169 169 D CA 1.216 55.389 54.000 0.288 0.000 0.906 169 D CB 0.795 41.751 40.800 0.259 0.000 1.187 169 D HN 0.933 nan 8.370 nan 0.000 0.435 170 G N 0.966 109.892 108.800 0.210 0.000 2.168 170 G HA2 -0.298 3.665 3.960 0.006 0.000 0.257 170 G HA3 -0.298 3.665 3.960 0.006 0.000 0.257 170 G C 0.429 175.431 174.900 0.170 0.000 0.997 170 G CA -0.133 45.079 45.100 0.186 0.000 0.708 170 G HN 0.523 nan 8.290 nan 0.000 0.520 171 I N 0.229 120.908 120.570 0.181 0.000 2.505 171 I HA 0.139 4.313 4.170 0.006 0.000 0.287 171 I C 1.681 177.912 176.117 0.189 0.000 1.104 171 I CA 0.046 61.463 61.300 0.195 0.000 1.387 171 I CB 0.878 39.018 38.000 0.233 0.000 1.404 171 I HN 0.256 nan 8.210 nan 0.000 0.528 172 R N 6.593 127.139 120.500 0.076 0.000 2.066 172 R HA 0.047 4.390 4.340 0.006 0.000 0.224 172 R C -0.320 176.052 176.300 0.119 0.000 1.122 172 R CA 0.878 56.925 56.100 -0.089 0.000 0.974 172 R CB 0.456 30.407 30.300 -0.581 0.000 0.871 172 R HN 0.524 nan 8.270 nan 0.000 0.435 173 W N -0.877 120.606 121.300 0.306 0.000 2.936 173 W HA 0.254 4.917 4.660 0.005 0.000 0.338 173 W C -1.220 175.681 176.519 0.637 0.000 1.121 173 W CA -1.638 55.928 57.345 0.369 0.000 1.209 173 W CB 0.409 29.931 29.460 0.103 0.000 1.420 173 W HN 0.010 nan 8.180 nan 0.000 0.516 174 W N 4.295 125.978 121.300 0.637 0.000 2.411 174 W HA 0.414 5.078 4.660 0.005 0.000 0.317 174 W C -0.487 176.347 176.519 0.525 0.000 1.030 174 W CA -1.593 56.083 57.345 0.550 0.000 1.239 174 W CB 1.096 30.881 29.460 0.542 0.000 1.304 174 W HN 0.369 nan 8.180 nan 0.000 0.437 175 Q N 5.274 125.440 119.800 0.610 0.000 2.369 175 Q HA 0.011 4.354 4.340 0.006 0.000 0.247 175 Q C 0.184 176.182 176.000 -0.003 0.000 1.083 175 Q CA -0.060 55.900 55.803 0.261 0.000 0.905 175 Q CB 0.377 29.348 28.738 0.390 0.000 1.305 175 Q HN 0.694 nan 8.270 nan 0.000 0.465 176 Y N 1.193 121.207 120.300 -0.478 0.000 2.462 176 Y HA 0.465 5.019 4.550 0.006 0.000 0.261 176 Y C 0.034 175.760 175.900 -0.291 0.000 1.146 176 Y CA -0.548 57.129 58.100 -0.705 0.000 1.283 176 Y CB 0.722 38.376 38.460 -1.343 0.000 1.090 176 Y HN 0.320 nan 8.280 nan 0.000 0.526 177 S N -0.283 115.061 115.700 -0.592 0.000 2.543 177 S HA 0.402 4.875 4.470 0.006 0.000 0.274 177 S C -0.037 173.916 174.600 -1.079 0.000 1.149 177 S CA -0.184 57.543 58.200 -0.790 0.000 0.866 177 S CB 0.839 63.763 63.200 -0.461 0.000 1.111 177 S HN 0.396 nan 8.310 nan 0.000 0.457 178 S N 2.140 117.118 115.700 -1.203 0.000 2.554 178 S HA 0.288 4.761 4.470 0.006 0.000 0.226 178 S C -0.011 174.291 174.600 -0.498 0.000 0.980 178 S CA -0.284 57.470 58.200 -0.743 0.000 0.939 178 S CB -0.325 62.505 63.200 -0.617 0.000 0.832 178 S HN 0.540 nan 8.310 nan 0.000 0.486 179 N N 2.705 121.100 118.700 -0.507 0.000 2.476 179 N HA 0.450 5.193 4.740 0.006 0.000 0.257 179 N C -2.275 172.945 175.510 -0.483 0.000 0.970 179 N CA -2.213 50.607 53.050 -0.383 0.000 0.938 179 N CB 1.988 40.312 38.487 -0.271 0.000 1.144 179 N HN 0.002 nan 8.380 nan 0.000 0.500 180 P HA 0.171 nan 4.420 nan 0.000 0.261 180 P C -0.793 176.372 177.300 -0.226 0.000 1.268 180 P CA 0.245 63.173 63.100 -0.287 0.000 0.833 180 P CB -0.085 31.540 31.700 -0.126 0.000 1.231 181 F N -2.420 117.407 119.950 -0.205 0.000 2.675 181 F HA 0.657 5.187 4.527 0.006 0.000 0.324 181 F C -0.730 174.911 175.800 -0.265 0.000 1.106 181 F CA -1.972 55.898 58.000 -0.215 0.000 0.970 181 F CB -0.129 38.768 39.000 -0.172 0.000 1.385 181 F HN -0.458 nan 8.300 nan 0.000 0.489 182 D N 1.658 122.070 120.400 0.020 0.000 2.343 182 D HA 0.279 4.923 4.640 0.006 0.000 0.255 182 D C -0.742 175.468 176.300 -0.150 0.000 1.187 182 D CA 0.142 54.055 54.000 -0.144 0.000 0.875 182 D CB 0.972 41.746 40.800 -0.044 0.000 1.136 182 D HN 0.459 nan 8.370 nan 0.000 0.469 183 K N 2.606 122.715 120.400 -0.484 0.000 2.270 183 K HA 0.476 4.799 4.320 0.006 0.000 0.255 183 K C -0.355 175.682 176.600 -0.939 0.000 0.936 183 K CA -0.859 55.000 56.287 -0.713 0.000 0.809 183 K CB 1.868 33.715 32.500 -1.088 0.000 1.131 183 K HN 0.288 nan 8.250 nan 0.000 0.427 184 N N 2.546 120.804 118.700 -0.736 0.000 2.235 184 N HA 0.453 5.196 4.740 0.006 0.000 0.293 184 N C -1.386 173.937 175.510 -0.313 0.000 1.083 184 N CA -0.601 52.075 53.050 -0.623 0.000 0.801 184 N CB 2.615 40.278 38.487 -1.372 0.000 1.559 184 N HN 0.460 nan 8.380 nan 0.000 0.472 185 I N 0.881 121.499 120.570 0.080 0.000 2.608 185 I HA 0.382 4.555 4.170 0.006 0.000 0.295 185 I C -0.933 175.403 176.117 0.365 0.000 1.049 185 I CA -0.850 60.588 61.300 0.229 0.000 1.063 185 I CB 1.910 40.082 38.000 0.287 0.000 1.248 185 I HN 0.120 nan 8.210 nan 0.000 0.424 186 V N 7.826 127.956 119.914 0.360 0.000 2.461 186 V HA 0.119 4.243 4.120 0.006 0.000 0.275 186 V C 0.659 177.019 176.094 0.443 0.000 1.047 186 V CA -0.258 62.341 62.300 0.499 0.000 0.955 186 V CB 1.335 33.413 31.823 0.424 0.000 0.988 186 V HN 0.675 nan 8.190 nan 0.000 0.471 187 L N 5.333 126.840 121.223 0.472 0.000 2.354 187 L HA 0.342 4.685 4.340 0.006 0.000 0.212 187 L C 0.316 177.354 176.870 0.279 0.000 1.091 187 L CA 1.263 56.320 54.840 0.363 0.000 0.828 187 L CB -0.057 42.228 42.059 0.377 0.000 0.973 187 L HN 0.437 nan 8.230 nan 0.000 0.461 188 L N -0.636 120.752 121.223 0.274 0.000 2.408 188 L HA 0.363 4.706 4.340 0.006 0.000 0.268 188 L C -0.845 176.162 176.870 0.227 0.000 0.986 188 L CA -0.994 53.972 54.840 0.210 0.000 0.820 188 L CB 2.016 44.169 42.059 0.157 0.000 1.303 188 L HN -0.112 nan 8.230 nan 0.000 0.411 189 D N 1.698 122.215 120.400 0.195 0.000 2.423 189 D HA 0.024 4.667 4.640 0.006 0.000 0.238 189 D C -0.448 175.977 176.300 0.208 0.000 1.142 189 D CA 0.019 54.135 54.000 0.193 0.000 0.884 189 D CB 0.835 41.724 40.800 0.149 0.000 1.199 189 D HN 0.346 nan 8.370 nan 0.000 0.438 190 D N 1.805 122.350 120.400 0.242 0.000 2.525 190 D HA -0.042 4.601 4.640 0.006 0.000 0.235 190 D C 0.601 177.003 176.300 0.170 0.000 1.137 190 D CA 0.303 54.461 54.000 0.264 0.000 0.868 190 D CB 0.533 41.489 40.800 0.260 0.000 1.180 190 D HN 0.150 nan 8.370 nan 0.000 0.465 191 E N 1.577 121.868 120.200 0.152 0.000 2.442 191 E HA -0.055 4.298 4.350 0.006 0.000 0.262 191 E C -0.069 176.575 176.600 0.073 0.000 1.004 191 E CA 0.330 56.790 56.400 0.101 0.000 0.928 191 E CB 0.412 30.165 29.700 0.089 0.000 0.937 191 E HN 0.303 nan 8.360 nan 0.000 0.446 192 E N 1.893 122.130 120.200 0.060 0.000 2.299 192 E HA -0.050 4.303 4.350 0.006 0.000 0.272 192 E C 0.517 177.134 176.600 0.029 0.000 1.043 192 E CA -0.114 56.312 56.400 0.044 0.000 0.895 192 E CB 0.440 30.165 29.700 0.040 0.000 1.011 192 E HN 0.313 nan 8.360 nan 0.000 0.432 193 D N 2.650 123.060 120.400 0.017 0.000 2.403 193 D HA -0.126 4.517 4.640 0.006 0.000 0.227 193 D C -0.153 176.150 176.300 0.004 0.000 0.995 193 D CA 0.812 54.814 54.000 0.002 0.000 0.928 193 D CB 0.137 40.932 40.800 -0.009 0.000 0.887 193 D HN 0.178 nan 8.370 nan 0.000 0.529 194 D N -0.655 119.752 120.400 0.011 0.000 2.643 194 D HA 0.181 4.824 4.640 0.006 0.000 0.283 194 D C -0.601 175.708 176.300 0.015 0.000 1.242 194 D CA -0.629 53.377 54.000 0.010 0.000 0.863 194 D CB 1.415 42.219 40.800 0.007 0.000 1.382 194 D HN -0.230 nan 8.370 nan 0.000 0.444 195 K N 1.669 122.078 120.400 0.015 0.000 2.263 195 K HA 0.392 4.715 4.320 0.006 0.000 0.282 195 K C -2.285 174.325 176.600 0.018 0.000 1.089 195 K CA -1.374 54.924 56.287 0.019 0.000 0.907 195 K CB 0.402 32.913 32.500 0.019 0.000 1.148 195 K HN 0.099 nan 8.250 nan 0.000 0.470 196 P HA -0.017 nan 4.420 nan 0.000 0.264 196 P C -0.553 176.761 177.300 0.022 0.000 1.183 196 P CA 0.247 63.355 63.100 0.014 0.000 0.763 196 P CB 0.492 32.202 31.700 0.017 0.000 0.807 197 K N 1.647 122.054 120.400 0.012 0.000 2.227 197 K HA 0.296 4.619 4.320 0.006 0.000 0.280 197 K C -0.228 176.393 176.600 0.033 0.000 1.041 197 K CA -0.314 55.987 56.287 0.023 0.000 0.905 197 K CB 0.734 33.241 32.500 0.011 0.000 1.068 197 K HN 0.314 nan 8.250 nan 0.000 0.470 198 T N 2.225 116.823 114.554 0.072 0.000 2.891 198 T HA 0.177 4.530 4.350 0.006 0.000 0.315 198 T C 0.216 175.015 174.700 0.166 0.000 1.054 198 T CA -0.468 61.706 62.100 0.124 0.000 0.958 198 T CB 0.545 69.528 68.868 0.193 0.000 1.008 198 T HN 0.595 nan 8.240 nan 0.000 0.521 199 A N 3.274 126.204 122.820 0.182 0.000 3.118 199 A HA 0.694 5.018 4.320 0.006 0.000 0.256 199 A C 1.108 178.758 177.584 0.109 0.000 1.667 199 A CA 0.012 52.122 52.037 0.121 0.000 1.338 199 A CB -0.812 18.230 19.000 0.072 0.000 1.127 199 A HN 1.035 nan 8.150 nan 0.000 0.634 200 G N -0.855 107.948 108.800 0.005 0.000 2.356 200 G HA2 0.411 4.375 3.960 0.006 0.000 0.266 200 G HA3 0.411 4.375 3.960 0.006 0.000 0.266 200 G C -0.865 173.772 174.900 -0.439 0.000 1.312 200 G CA -0.057 44.776 45.100 -0.444 0.000 0.922 200 G HN 0.560 nan 8.290 nan 0.000 0.480 201 T N 0.472 114.535 114.554 -0.818 0.000 2.928 201 T HA 0.496 4.850 4.350 0.006 0.000 0.296 201 T C -0.958 173.459 174.700 -0.473 0.000 1.000 201 T CA -0.227 61.629 62.100 -0.407 0.000 0.989 201 T CB 1.287 69.981 68.868 -0.289 0.000 1.005 201 T HN 0.508 nan 8.240 nan 0.000 0.442 202 W N 3.014 124.329 121.300 0.024 0.000 2.181 202 W HA 0.424 5.087 4.660 0.006 0.000 0.335 202 W C 0.692 177.207 176.519 -0.007 0.000 1.310 202 W CA -0.335 57.091 57.345 0.135 0.000 1.226 202 W CB 0.608 30.225 29.460 0.260 0.000 1.155 202 W HN 0.125 nan 8.180 nan 0.000 0.565 203 K N 2.991 123.437 120.400 0.077 0.000 2.482 203 K HA 0.224 4.547 4.320 0.006 0.000 0.251 203 K C -1.180 175.277 176.600 -0.239 0.000 0.936 203 K CA -1.092 55.031 56.287 -0.273 0.000 0.791 203 K CB 2.194 34.119 32.500 -0.957 0.000 1.213 203 K HN 0.510 nan 8.250 nan 0.000 0.428 204 Q N 2.614 122.098 119.800 -0.526 0.000 2.307 204 Q HA 0.178 4.522 4.340 0.006 0.000 0.262 204 Q C -0.918 174.921 176.000 -0.269 0.000 0.961 204 Q CA -0.371 54.926 55.803 -0.843 0.000 0.882 204 Q CB 1.178 28.932 28.738 -1.640 0.000 1.264 204 Q HN 0.686 nan 8.270 nan 0.000 0.446 205 D N 0.687 121.050 120.400 -0.061 0.000 2.712 205 D HA 0.244 4.887 4.640 0.006 0.000 0.252 205 D C 0.241 176.486 176.300 -0.092 0.000 1.123 205 D CA -0.517 53.482 54.000 -0.001 0.000 1.109 205 D CB 0.269 41.157 40.800 0.148 0.000 1.313 205 D HN 0.346 nan 8.370 nan 0.000 0.629 206 S N -1.196 114.457 115.700 -0.079 0.000 2.399 206 S HA -0.128 4.345 4.470 0.006 0.000 0.231 206 S C 1.513 176.019 174.600 -0.158 0.000 1.022 206 S CA 1.274 59.413 58.200 -0.103 0.000 0.983 206 S CB -0.272 62.880 63.200 -0.078 0.000 0.803 206 S HN 0.544 nan 8.310 nan 0.000 0.480 207 K N 0.456 120.700 120.400 -0.260 0.000 2.323 207 K HA 0.241 4.564 4.320 0.006 0.000 0.197 207 K C 0.831 177.138 176.600 -0.488 0.000 1.043 207 K CA 0.627 56.647 56.287 -0.444 0.000 0.997 207 K CB 0.332 32.396 32.500 -0.727 0.000 0.807 207 K HN 0.380 nan 8.250 nan 0.000 0.497 208 G N -0.583 108.007 108.800 -0.350 0.000 2.344 208 G HA2 0.089 4.053 3.960 0.006 0.000 0.282 208 G HA3 0.089 4.053 3.960 0.006 0.000 0.282 208 G C -2.066 172.972 174.900 0.231 0.000 1.281 208 G CA -1.015 44.065 45.100 -0.033 0.000 0.877 208 G HN 0.129 nan 8.290 nan 0.000 0.494 209 W N 1.858 123.429 121.300 0.451 0.000 2.433 209 W HA 0.723 5.386 4.660 0.005 0.000 0.315 209 W C 0.191 177.155 176.519 0.743 0.000 1.087 209 W CA -0.375 57.276 57.345 0.510 0.000 1.205 209 W CB 1.101 30.748 29.460 0.312 0.000 1.288 209 W HN 0.693 nan 8.180 nan 0.000 0.504 210 W N 3.249 124.908 121.300 0.597 0.000 2.850 210 W HA 0.715 5.378 4.660 0.005 0.000 0.349 210 W C -2.096 174.631 176.519 0.347 0.000 1.133 210 W CA -2.150 55.419 57.345 0.374 0.000 1.117 210 W CB 0.452 29.828 29.460 -0.141 0.000 1.442 210 W HN 0.286 nan 8.180 nan 0.000 0.575 211 F N 3.183 123.100 119.950 -0.055 0.000 2.403 211 F HA 0.448 4.978 4.527 0.006 0.000 0.355 211 F C 0.174 175.748 175.800 -0.377 0.000 1.119 211 F CA -1.286 56.371 58.000 -0.571 0.000 1.007 211 F CB 1.037 39.465 39.000 -0.955 0.000 1.194 211 F HN 0.458 nan 8.300 nan 0.000 0.443 212 R N 6.907 126.755 120.500 -1.087 0.000 2.248 212 R HA 0.306 4.650 4.340 0.006 0.000 0.337 212 R C 0.113 175.873 176.300 -0.900 0.000 1.106 212 R CA -0.413 55.258 56.100 -0.715 0.000 0.959 212 R CB 0.274 30.161 30.300 -0.688 0.000 1.075 212 R HN 0.748 nan 8.270 nan 0.000 0.480 213 R N 2.447 122.606 120.500 -0.569 0.000 2.827 213 R HA -0.021 4.323 4.340 0.006 0.000 0.269 213 R C 1.058 177.190 176.300 -0.279 0.000 1.048 213 R CA -0.592 55.258 56.100 -0.417 0.000 1.173 213 R CB 0.351 30.578 30.300 -0.123 0.000 1.070 213 R HN 0.616 nan 8.270 nan 0.000 0.498 214 N N 1.824 120.409 118.700 -0.191 0.000 2.137 214 N HA -0.185 4.558 4.740 0.006 0.000 0.190 214 N C 1.005 176.462 175.510 -0.088 0.000 1.017 214 N CA 1.589 54.563 53.050 -0.127 0.000 0.859 214 N CB -0.342 38.101 38.487 -0.074 0.000 1.002 214 N HN 0.575 nan 8.380 nan 0.000 0.428 215 N N -0.319 118.339 118.700 -0.069 0.000 2.370 215 N HA 0.066 4.809 4.740 0.006 0.000 0.198 215 N C 1.058 176.551 175.510 -0.029 0.000 1.156 215 N CA 0.807 53.831 53.050 -0.043 0.000 0.839 215 N CB -0.137 38.330 38.487 -0.034 0.000 0.989 215 N HN 0.222 nan 8.380 nan 0.000 0.468 216 G N -0.513 108.266 108.800 -0.035 0.000 2.234 216 G HA2 -0.347 3.616 3.960 0.006 0.000 0.260 216 G HA3 -0.347 3.616 3.960 0.006 0.000 0.260 216 G C 0.328 175.292 174.900 0.107 0.000 0.987 216 G CA 0.693 45.804 45.100 0.020 0.000 0.625 216 G HN 0.882 nan 8.290 nan 0.000 0.532 217 S N 0.027 115.760 115.700 0.056 0.000 2.641 217 S HA 0.809 5.282 4.470 0.006 0.000 0.261 217 S C -0.092 174.610 174.600 0.169 0.000 1.257 217 S CA 0.298 58.531 58.200 0.054 0.000 0.983 217 S CB 1.156 64.313 63.200 -0.072 0.000 0.990 217 S HN 1.723 nan 8.310 nan 0.000 0.572 218 F N -3.038 116.923 119.950 0.020 0.000 2.628 218 F HA 0.715 5.245 4.527 0.006 0.000 0.309 218 F C -3.240 172.545 175.800 -0.026 0.000 1.108 218 F CA -2.541 55.466 58.000 0.011 0.000 0.971 218 F CB 0.745 39.848 39.000 0.173 0.000 1.279 218 F HN 0.363 nan 8.300 nan 0.000 0.441 219 P HA 0.243 nan 4.420 nan 0.000 0.271 219 P C -1.636 175.627 177.300 -0.062 0.000 1.216 219 P CA 0.262 63.168 63.100 -0.322 0.000 0.776 219 P CB 0.649 31.916 31.700 -0.721 0.000 0.881 220 Y N -1.268 118.928 120.300 -0.174 0.000 2.581 220 Y HA 0.464 5.017 4.550 0.005 0.000 0.337 220 Y C 0.081 175.925 175.900 -0.093 0.000 1.108 220 Y CA -1.351 56.722 58.100 -0.045 0.000 1.033 220 Y CB 0.561 39.012 38.460 -0.015 0.000 1.318 220 Y HN 0.228 nan 8.280 nan 0.000 0.459 221 N N 1.283 119.934 118.700 -0.081 0.000 2.727 221 N HA -0.252 4.491 4.740 0.006 0.000 0.249 221 N C -1.282 174.071 175.510 -0.262 0.000 1.048 221 N CA 1.641 54.611 53.050 -0.133 0.000 0.714 221 N CB -0.701 37.752 38.487 -0.057 0.000 0.959 221 N HN 0.934 nan 8.380 nan 0.000 0.544 222 K N -2.418 117.660 120.400 -0.536 0.000 2.642 222 K HA 0.378 4.701 4.320 0.006 0.000 0.290 222 K C -1.319 175.042 176.600 -0.399 0.000 1.006 222 K CA -0.891 55.215 56.287 -0.303 0.000 0.869 222 K CB 0.716 33.138 32.500 -0.131 0.000 1.499 222 K HN -0.044 nan 8.250 nan 0.000 0.403 223 W N 1.175 122.543 121.300 0.114 0.000 2.316 223 W HA 0.441 5.104 4.660 0.005 0.000 0.321 223 W C -0.117 176.660 176.519 0.430 0.000 1.203 223 W CA 0.380 57.933 57.345 0.347 0.000 1.214 223 W CB 1.422 31.054 29.460 0.287 0.000 1.169 223 W HN 0.688 nan 8.180 nan 0.000 0.561 224 E N 2.126 122.795 120.200 0.782 0.000 2.335 224 E HA 0.213 4.567 4.350 0.006 0.000 0.280 224 E C -1.470 175.236 176.600 0.177 0.000 0.918 224 E CA -0.943 55.707 56.400 0.416 0.000 0.765 224 E CB 1.311 31.131 29.700 0.199 0.000 1.218 224 E HN 0.318 nan 8.360 nan 0.000 0.425 225 K N 4.667 124.777 120.400 -0.482 0.000 2.248 225 K HA 0.465 4.788 4.320 0.006 0.000 0.281 225 K C -1.125 175.276 176.600 -0.332 0.000 1.054 225 K CA -0.241 55.585 56.287 -0.768 0.000 0.903 225 K CB 0.508 32.115 32.500 -1.488 0.000 1.077 225 K HN 0.431 nan 8.250 nan 0.000 0.474 226 I N 3.427 123.929 120.570 -0.114 0.000 2.500 226 I HA 0.263 4.437 4.170 0.006 0.000 0.286 226 I C 0.507 176.663 176.117 0.064 0.000 1.063 226 I CA -0.683 60.545 61.300 -0.120 0.000 1.062 226 I CB 2.140 39.918 38.000 -0.370 0.000 1.223 226 I HN 0.902 nan 8.210 nan 0.000 0.435 227 G N 4.047 112.852 108.800 0.008 0.000 2.221 227 G HA2 -0.083 3.880 3.960 0.006 0.000 0.265 227 G HA3 -0.083 3.880 3.960 0.006 0.000 0.265 227 G C 0.972 175.890 174.900 0.030 0.000 1.041 227 G CA 0.478 45.616 45.100 0.063 0.000 0.807 227 G HN 1.655 nan 8.290 nan 0.000 0.502 228 G N -3.259 105.515 108.800 -0.043 0.000 2.162 228 G HA2 0.011 3.974 3.960 0.006 0.000 0.260 228 G HA3 0.011 3.974 3.960 0.006 0.000 0.260 228 G C 0.311 175.150 174.900 -0.102 0.000 0.976 228 G CA 0.663 45.720 45.100 -0.073 0.000 0.655 228 G HN 1.718 nan 8.290 nan 0.000 0.533 229 V N -0.365 119.481 119.914 -0.113 0.000 2.604 229 V HA 0.671 4.794 4.120 0.006 0.000 0.305 229 V C -0.093 175.846 176.094 -0.259 0.000 1.043 229 V CA -1.076 61.127 62.300 -0.161 0.000 0.888 229 V CB 1.613 33.320 31.823 -0.193 0.000 0.995 229 V HN 0.291 nan 8.190 nan 0.000 0.429 230 W N 3.518 124.725 121.300 -0.155 0.000 2.316 230 W HA 0.595 5.259 4.660 0.006 0.000 0.311 230 W C -0.580 175.867 176.519 -0.121 0.000 1.217 230 W CA 0.084 57.432 57.345 0.007 0.000 1.199 230 W CB 0.740 30.233 29.460 0.055 0.000 1.202 230 W HN 0.479 nan 8.180 nan 0.000 0.528 231 Y N 1.955 122.583 120.300 0.547 0.000 2.536 231 Y HA 0.376 4.930 4.550 0.005 0.000 0.347 231 Y C -0.883 175.083 175.900 0.111 0.000 1.000 231 Y CA -1.539 56.699 58.100 0.230 0.000 1.051 231 Y CB 1.474 39.941 38.460 0.011 0.000 1.259 231 Y HN 0.274 nan 8.280 nan 0.000 0.468 232 Y N 1.998 122.116 120.300 -0.305 0.000 2.352 232 Y HA 0.608 5.161 4.550 0.006 0.000 0.339 232 Y C -1.752 173.867 175.900 -0.469 0.000 0.992 232 Y CA -1.604 56.134 58.100 -0.604 0.000 1.100 232 Y CB 0.753 38.526 38.460 -1.146 0.000 1.192 232 Y HN 0.475 nan 8.280 nan 0.000 0.458 233 F N 5.024 124.562 119.950 -0.686 0.000 2.444 233 F HA 0.272 4.803 4.527 0.006 0.000 0.342 233 F C 0.159 175.746 175.800 -0.356 0.000 1.121 233 F CA -0.995 56.838 58.000 -0.278 0.000 0.997 233 F CB 0.939 39.875 39.000 -0.106 0.000 1.130 233 F HN 0.587 nan 8.300 nan 0.000 0.454 234 D N 0.129 120.622 120.400 0.155 0.000 2.398 234 D HA 0.052 4.696 4.640 0.006 0.000 0.264 234 D C 1.314 177.754 176.300 0.233 0.000 1.263 234 D CA -0.040 54.091 54.000 0.219 0.000 1.037 234 D CB 0.089 41.045 40.800 0.259 0.000 1.101 234 D HN 0.394 nan 8.370 nan 0.000 0.551 235 S N -1.211 114.627 115.700 0.230 0.000 2.447 235 S HA -0.155 4.318 4.470 0.006 0.000 0.233 235 S C 1.224 175.949 174.600 0.209 0.000 1.006 235 S CA 0.618 58.962 58.200 0.240 0.000 0.957 235 S CB -0.481 62.825 63.200 0.177 0.000 0.773 235 S HN 0.519 nan 8.310 nan 0.000 0.507 236 K N 0.612 121.129 120.400 0.195 0.000 2.374 236 K HA 0.307 4.631 4.320 0.006 0.000 0.196 236 K C 1.127 177.695 176.600 -0.053 0.000 1.023 236 K CA 0.384 56.736 56.287 0.107 0.000 1.103 236 K CB 0.164 32.798 32.500 0.225 0.000 0.848 236 K HN 0.524 nan 8.250 nan 0.000 0.528 237 G N 1.298 110.181 108.800 0.139 0.000 2.141 237 G HA2 -0.267 3.696 3.960 0.006 0.000 0.231 237 G HA3 -0.267 3.696 3.960 0.006 0.000 0.231 237 G C -0.442 174.539 174.900 0.134 0.000 0.984 237 G CA -0.270 44.948 45.100 0.197 0.000 0.660 237 G HN 0.275 nan 8.290 nan 0.000 0.525 238 Y N 0.393 120.939 120.300 0.411 0.000 2.323 238 Y HA 0.495 5.049 4.550 0.006 0.000 0.331 238 Y C 1.633 177.713 175.900 0.299 0.000 1.092 238 Y CA -0.566 57.775 58.100 0.402 0.000 1.150 238 Y CB 0.972 39.577 38.460 0.241 0.000 1.200 238 Y HN 0.580 nan 8.280 nan 0.000 0.472 239 C N 3.431 122.928 119.300 0.328 0.000 2.601 239 C HA 0.579 5.043 4.460 0.006 0.000 0.409 239 C C 0.177 175.200 174.990 0.056 0.000 1.293 239 C CA -1.328 57.605 59.018 -0.142 0.000 2.101 239 C CB -0.912 26.586 27.740 -0.404 0.000 2.639 239 C HN 0.748 nan 8.230 nan 0.000 0.592 240 L N 3.890 125.110 121.223 -0.006 0.000 2.397 240 L HA 0.493 4.837 4.340 0.006 0.000 0.271 240 L C 0.960 177.810 176.870 -0.033 0.000 1.148 240 L CA 0.385 55.234 54.840 0.014 0.000 0.825 240 L CB 1.050 43.102 42.059 -0.010 0.000 1.117 240 L HN 1.001 nan 8.230 nan 0.000 0.456 241 T N -2.137 112.396 114.554 -0.034 0.000 2.861 241 T HA 0.357 4.710 4.350 0.006 0.000 0.287 241 T C 0.109 174.734 174.700 -0.126 0.000 1.003 241 T CA -0.775 61.280 62.100 -0.075 0.000 0.977 241 T CB 1.642 70.505 68.868 -0.008 0.000 0.996 241 T HN 0.516 nan 8.240 nan 0.000 0.448 242 S N 1.317 116.881 115.700 -0.226 0.000 3.628 242 S HA -0.141 4.333 4.470 0.006 0.000 0.373 242 S C -0.184 174.261 174.600 -0.258 0.000 0.968 242 S CA 0.888 58.956 58.200 -0.220 0.000 1.215 242 S CB -1.509 61.686 63.200 -0.009 0.000 0.912 242 S HN 0.866 nan 8.310 nan 0.000 0.495 243 E N -1.001 118.869 120.200 -0.550 0.000 2.331 243 E HA 0.347 4.701 4.350 0.006 0.000 0.275 243 E C -0.674 175.733 176.600 -0.323 0.000 0.895 243 E CA -0.776 55.476 56.400 -0.247 0.000 0.753 243 E CB 1.127 30.779 29.700 -0.081 0.000 1.216 243 E HN 0.390 nan 8.360 nan 0.000 0.434 244 W N 2.533 123.922 121.300 0.148 0.000 2.218 244 W HA 0.376 5.039 4.660 0.005 0.000 0.326 244 W C -0.299 176.382 176.519 0.270 0.000 1.276 244 W CA -0.231 57.301 57.345 0.313 0.000 1.210 244 W CB 0.519 30.186 29.460 0.344 0.000 1.143 244 W HN 0.247 nan 8.180 nan 0.000 0.563 245 L N 3.666 125.225 121.223 0.560 0.000 2.436 245 L HA 0.414 4.757 4.340 0.006 0.000 0.268 245 L C -0.787 176.130 176.870 0.080 0.000 0.974 245 L CA -1.123 53.839 54.840 0.203 0.000 0.826 245 L CB 1.549 43.570 42.059 -0.062 0.000 1.291 245 L HN 0.337 nan 8.230 nan 0.000 0.406 246 K N 3.120 123.271 120.400 -0.415 0.000 2.211 246 K HA 0.480 4.803 4.320 0.006 0.000 0.275 246 K C -1.503 174.910 176.600 -0.311 0.000 1.024 246 K CA -0.385 55.420 56.287 -0.803 0.000 0.887 246 K CB 0.887 32.540 32.500 -1.412 0.000 1.084 246 K HN 0.635 nan 8.250 nan 0.000 0.463 247 D N 3.475 123.818 120.400 -0.095 0.000 2.602 247 D HA 0.153 4.797 4.640 0.006 0.000 0.245 247 D C -0.978 175.346 176.300 0.040 0.000 1.325 247 D CA -0.168 53.845 54.000 0.022 0.000 0.952 247 D CB 0.630 41.514 40.800 0.141 0.000 1.317 247 D HN 0.697 nan 8.370 nan 0.000 0.577 248 N N 3.969 122.657 118.700 -0.019 0.000 2.756 248 N HA -0.233 4.510 4.740 0.006 0.000 0.248 248 N C -0.343 175.148 175.510 -0.032 0.000 1.062 248 N CA 1.523 54.565 53.050 -0.014 0.000 0.696 248 N CB -0.507 37.985 38.487 0.008 0.000 0.946 248 N HN 0.575 nan 8.380 nan 0.000 0.548 249 E N -3.680 116.471 120.200 -0.083 0.000 4.028 249 E HA -0.254 4.099 4.350 0.006 0.000 0.343 249 E C -0.439 176.095 176.600 -0.111 0.000 0.700 249 E CA 1.587 57.935 56.400 -0.088 0.000 1.288 249 E CB -1.338 28.341 29.700 -0.034 0.000 1.677 249 E HN 0.794 nan 8.360 nan 0.000 0.424 250 K N -0.618 119.703 120.400 -0.132 0.000 2.221 250 K HA 0.580 4.904 4.320 0.006 0.000 0.243 250 K C -0.511 175.915 176.600 -0.290 0.000 0.968 250 K CA -0.589 55.601 56.287 -0.161 0.000 0.846 250 K CB 1.039 33.431 32.500 -0.180 0.000 1.141 250 K HN -0.134 nan 8.250 nan 0.000 0.434 251 W N 1.057 122.216 121.300 -0.236 0.000 2.573 251 W HA 0.397 5.061 4.660 0.007 0.000 0.326 251 W C -0.855 175.542 176.519 -0.204 0.000 1.049 251 W CA -0.217 57.095 57.345 -0.056 0.000 1.220 251 W CB 1.003 30.449 29.460 -0.023 0.000 1.373 251 W HN 0.410 nan 8.180 nan 0.000 0.507 252 Y N 1.659 122.275 120.300 0.526 0.000 2.536 252 Y HA 0.412 4.965 4.550 0.006 0.000 0.347 252 Y C -1.074 175.038 175.900 0.353 0.000 1.000 252 Y CA -1.496 56.826 58.100 0.370 0.000 1.051 252 Y CB 1.807 40.482 38.460 0.359 0.000 1.259 252 Y HN 0.275 nan 8.280 nan 0.000 0.468 253 Y N 3.232 123.590 120.300 0.096 0.000 2.331 253 Y HA 0.521 5.075 4.550 0.006 0.000 0.334 253 Y C -1.609 174.240 175.900 -0.086 0.000 0.960 253 Y CA -1.263 56.668 58.100 -0.282 0.000 1.130 253 Y CB 0.853 38.834 38.460 -0.800 0.000 1.164 253 Y HN 0.420 nan 8.280 nan 0.000 0.458 254 L N 6.901 127.773 121.223 -0.586 0.000 2.281 254 L HA 0.326 4.669 4.340 0.006 0.000 0.285 254 L C 0.325 176.814 176.870 -0.634 0.000 1.074 254 L CA -0.233 54.360 54.840 -0.411 0.000 0.817 254 L CB 0.590 42.490 42.059 -0.266 0.000 1.168 254 L HN 0.714 nan 8.230 nan 0.000 0.434 255 K N 1.575 121.817 120.400 -0.263 0.000 2.136 255 K HA 0.009 4.333 4.320 0.006 0.000 0.237 255 K C 0.907 177.446 176.600 -0.103 0.000 1.048 255 K CA -0.291 55.937 56.287 -0.098 0.000 0.880 255 K CB 0.620 33.134 32.500 0.024 0.000 1.105 255 K HN 0.557 nan 8.250 nan 0.000 0.507 256 D N 0.203 120.588 120.400 -0.025 0.000 2.263 256 D HA -0.197 4.446 4.640 0.006 0.000 0.208 256 D C 0.862 177.130 176.300 -0.055 0.000 0.971 256 D CA 1.243 55.227 54.000 -0.028 0.000 0.867 256 D CB -0.360 40.442 40.800 0.003 0.000 0.929 256 D HN 0.539 nan 8.370 nan 0.000 0.492 257 N N -0.731 117.926 118.700 -0.071 0.000 2.322 257 N HA 0.123 4.866 4.740 0.006 0.000 0.194 257 N C 1.567 177.014 175.510 -0.105 0.000 1.126 257 N CA 0.579 53.554 53.050 -0.124 0.000 0.845 257 N CB 0.239 38.654 38.487 -0.120 0.000 0.976 257 N HN 0.341 nan 8.380 nan 0.000 0.475 258 G N -0.933 107.831 108.800 -0.060 0.000 2.253 258 G HA2 -0.247 3.717 3.960 0.006 0.000 0.251 258 G HA3 -0.247 3.717 3.960 0.006 0.000 0.251 258 G C 0.293 175.176 174.900 -0.028 0.000 0.998 258 G CA 0.189 45.308 45.100 0.032 0.000 0.621 258 G HN 0.840 nan 8.290 nan 0.000 0.524 259 A N 0.956 123.684 122.820 -0.153 0.000 2.440 259 A HA 0.661 4.985 4.320 0.006 0.000 0.251 259 A C 0.740 178.268 177.584 -0.092 0.000 1.089 259 A CA 0.680 52.544 52.037 -0.287 0.000 0.779 259 A CB 0.298 19.174 19.000 -0.207 0.000 1.022 259 A HN 1.220 nan 8.150 nan 0.000 0.492 260 M N 3.178 122.780 119.600 0.003 0.000 2.269 260 M HA 0.345 4.829 4.480 0.006 0.000 0.350 260 M C 0.509 176.860 176.300 0.084 0.000 1.429 260 M CA -0.052 55.337 55.300 0.148 0.000 1.063 260 M CB 0.204 32.974 32.600 0.283 0.000 1.841 260 M HN 0.812 nan 8.290 nan 0.000 0.455 261 A N 4.369 127.247 122.820 0.097 0.000 2.440 261 A HA 0.498 4.821 4.320 0.006 0.000 0.251 261 A C 0.019 177.612 177.584 0.015 0.000 1.089 261 A CA -0.052 52.027 52.037 0.070 0.000 0.779 261 A CB -0.014 19.053 19.000 0.112 0.000 1.022 261 A HN 0.848 nan 8.150 nan 0.000 0.492 262 T N -0.098 114.441 114.554 -0.025 0.000 2.900 262 T HA 0.768 5.122 4.350 0.006 0.000 0.295 262 T C 0.434 175.034 174.700 -0.167 0.000 1.044 262 T CA 0.208 62.241 62.100 -0.112 0.000 0.995 262 T CB 1.273 70.103 68.868 -0.063 0.000 1.072 262 T HN 2.600 nan 8.240 nan 0.000 0.473 263 G N 1.204 109.759 108.800 -0.408 0.000 2.553 263 G HA2 -0.189 3.775 3.960 0.006 0.000 0.242 263 G HA3 -0.189 3.775 3.960 0.006 0.000 0.242 263 G C -0.687 173.930 174.900 -0.471 0.000 1.277 263 G CA -0.338 44.455 45.100 -0.513 0.000 0.910 263 G HN 0.978 nan 8.290 nan 0.000 0.576 264 W N -0.589 120.653 121.300 -0.096 0.000 2.216 264 W HA 0.507 5.170 4.660 0.005 0.000 0.326 264 W C 0.607 177.207 176.519 0.134 0.000 1.319 264 W CA 0.572 57.875 57.345 -0.069 0.000 1.213 264 W CB 1.201 30.286 29.460 -0.626 0.000 1.171 264 W HN 0.622 nan 8.180 nan 0.000 0.557 265 V N 6.196 126.421 119.914 0.518 0.000 2.808 265 V HA 0.482 4.605 4.120 0.006 0.000 0.308 265 V C -1.535 174.686 176.094 0.212 0.000 1.099 265 V CA -1.261 61.236 62.300 0.328 0.000 0.920 265 V CB 1.793 33.674 31.823 0.097 0.000 1.014 265 V HN 0.326 nan 8.190 nan 0.000 0.425 266 L N 7.285 128.406 121.223 -0.170 0.000 2.261 266 L HA 0.577 4.920 4.340 0.006 0.000 0.289 266 L C -0.479 176.202 176.870 -0.315 0.000 1.059 266 L CA 0.335 54.833 54.840 -0.572 0.000 0.816 266 L CB 1.269 42.765 42.059 -0.938 0.000 1.191 266 L HN 0.537 nan 8.230 nan 0.000 0.431 267 V N 7.168 126.949 119.914 -0.222 0.000 2.294 267 V HA 0.664 4.787 4.120 0.006 0.000 0.272 267 V C 1.050 177.100 176.094 -0.073 0.000 1.027 267 V CA 0.351 62.510 62.300 -0.234 0.000 0.823 267 V CB -0.101 31.509 31.823 -0.355 0.000 1.030 267 V HN 1.079 nan 8.190 nan 0.000 0.457 268 G N 5.429 114.185 108.800 -0.074 0.000 2.601 268 G HA2 -0.334 3.630 3.960 0.006 0.000 0.306 268 G HA3 -0.334 3.630 3.960 0.006 0.000 0.306 268 G C 0.954 175.789 174.900 -0.108 0.000 1.172 268 G CA 0.823 45.896 45.100 -0.045 0.000 0.966 268 G HN 1.479 nan 8.290 nan 0.000 0.542 269 S N 0.629 116.278 115.700 -0.086 0.000 2.578 269 S HA 0.507 4.980 4.470 0.006 0.000 0.231 269 S C 0.274 174.772 174.600 -0.170 0.000 0.994 269 S CA 0.759 58.876 58.200 -0.138 0.000 0.956 269 S CB 0.548 63.706 63.200 -0.070 0.000 0.870 269 S HN 0.705 nan 8.310 nan 0.000 0.494 270 E N 0.633 120.756 120.200 -0.128 0.000 2.183 270 E HA 0.328 4.682 4.350 0.006 0.000 0.271 270 E C -1.523 174.967 176.600 -0.183 0.000 0.919 270 E CA -0.740 55.604 56.400 -0.094 0.000 0.781 270 E CB 1.050 30.785 29.700 0.059 0.000 1.140 270 E HN 0.464 nan 8.360 nan 0.000 0.402 271 W N 2.088 123.276 121.300 -0.187 0.000 2.316 271 W HA 0.273 4.936 4.660 0.006 0.000 0.311 271 W C -0.442 175.895 176.519 -0.304 0.000 1.217 271 W CA -0.222 57.012 57.345 -0.185 0.000 1.199 271 W CB 0.598 29.772 29.460 -0.477 0.000 1.202 271 W HN 0.487 nan 8.180 nan 0.000 0.528 272 Y N 1.716 122.302 120.300 0.476 0.000 2.536 272 Y HA 0.357 4.910 4.550 0.005 0.000 0.347 272 Y C -1.004 174.958 175.900 0.104 0.000 1.000 272 Y CA -1.479 56.802 58.100 0.301 0.000 1.051 272 Y CB 1.641 40.267 38.460 0.277 0.000 1.259 272 Y HN 0.254 nan 8.280 nan 0.000 0.468 273 Y N 3.763 123.905 120.300 -0.263 0.000 2.326 273 Y HA 0.566 5.120 4.550 0.005 0.000 0.331 273 Y C -1.346 174.350 175.900 -0.340 0.000 0.962 273 Y CA -1.340 56.298 58.100 -0.769 0.000 1.167 273 Y CB 0.845 38.396 38.460 -1.515 0.000 1.148 273 Y HN 0.436 nan 8.280 nan 0.000 0.463 274 M N 4.955 124.114 119.600 -0.735 0.000 2.300 274 M HA 0.250 4.734 4.480 0.006 0.000 0.348 274 M C -0.318 175.535 176.300 -0.744 0.000 1.151 274 M CA -0.972 54.026 55.300 -0.504 0.000 1.046 274 M CB 0.851 33.298 32.600 -0.256 0.000 1.647 274 M HN 0.747 nan 8.290 nan 0.000 0.451 275 D N 1.140 121.289 120.400 -0.420 0.000 2.393 275 D HA 0.054 4.697 4.640 0.006 0.000 0.246 275 D C 0.224 176.393 176.300 -0.218 0.000 1.275 275 D CA -0.164 53.660 54.000 -0.293 0.000 0.979 275 D CB 0.656 41.381 40.800 -0.126 0.000 1.101 275 D HN 0.466 nan 8.370 nan 0.000 0.505 276 D N -1.191 119.136 120.400 -0.122 0.000 2.263 276 D HA -0.143 4.500 4.640 0.006 0.000 0.208 276 D C 1.364 177.621 176.300 -0.071 0.000 0.971 276 D CA 1.079 55.036 54.000 -0.071 0.000 0.867 276 D CB -0.199 40.591 40.800 -0.017 0.000 0.929 276 D HN 0.391 nan 8.370 nan 0.000 0.492 277 S N -0.928 114.716 115.700 -0.094 0.000 2.634 277 S HA 0.265 4.739 4.470 0.006 0.000 0.221 277 S C 1.501 176.034 174.600 -0.111 0.000 0.952 277 S CA 0.839 58.961 58.200 -0.130 0.000 0.930 277 S CB -0.137 62.990 63.200 -0.122 0.000 0.780 277 S HN 0.334 nan 8.310 nan 0.000 0.498 278 G N 0.381 109.131 108.800 -0.084 0.000 2.199 278 G HA2 -0.198 3.766 3.960 0.006 0.000 0.254 278 G HA3 -0.198 3.766 3.960 0.006 0.000 0.254 278 G C 0.238 175.052 174.900 -0.142 0.000 0.982 278 G CA 0.023 45.127 45.100 0.006 0.000 0.632 278 G HN 1.299 nan 8.290 nan 0.000 0.529 279 A N 0.730 123.376 122.820 -0.289 0.000 2.362 279 A HA 0.717 5.040 4.320 0.006 0.000 0.276 279 A C 0.685 178.118 177.584 -0.253 0.000 1.153 279 A CA 0.551 52.291 52.037 -0.495 0.000 0.813 279 A CB 0.317 19.109 19.000 -0.348 0.000 1.081 279 A HN 1.239 nan 8.150 nan 0.000 0.507 280 M N 3.630 123.133 119.600 -0.162 0.000 2.248 280 M HA 0.164 4.647 4.480 0.006 0.000 0.343 280 M C -0.832 175.450 176.300 -0.030 0.000 1.243 280 M CA 0.563 55.855 55.300 -0.014 0.000 1.025 280 M CB 0.153 32.826 32.600 0.122 0.000 1.759 280 M HN 0.408 nan 8.290 nan 0.000 0.452 281 V N 5.262 125.174 119.914 -0.003 0.000 2.427 281 V HA 0.428 4.551 4.120 0.006 0.000 0.286 281 V C 0.379 176.476 176.094 0.004 0.000 1.034 281 V CA -0.580 61.734 62.300 0.024 0.000 0.893 281 V CB 1.395 33.294 31.823 0.125 0.000 0.982 281 V HN 1.006 nan 8.190 nan 0.000 0.452 282 T N 1.396 115.925 114.554 -0.041 0.000 2.936 282 T HA 0.890 5.243 4.350 0.006 0.000 0.282 282 T C 0.385 174.964 174.700 -0.202 0.000 1.003 282 T CA 0.114 62.134 62.100 -0.134 0.000 1.005 282 T CB 1.682 70.469 68.868 -0.135 0.000 1.097 282 T HN 1.778 nan 8.240 nan 0.000 0.532 283 G N -0.191 108.303 108.800 -0.510 0.000 2.587 283 G HA2 -0.147 3.816 3.960 0.006 0.000 0.212 283 G HA3 -0.147 3.816 3.960 0.006 0.000 0.212 283 G C -1.042 173.621 174.900 -0.395 0.000 1.327 283 G CA -0.610 44.124 45.100 -0.611 0.000 0.898 283 G HN 0.929 nan 8.290 nan 0.000 0.551 284 W N -0.075 121.291 121.300 0.111 0.000 2.311 284 W HA 0.529 5.193 4.660 0.005 0.000 0.310 284 W C 0.269 177.005 176.519 0.360 0.000 1.274 284 W CA -0.460 57.079 57.345 0.323 0.000 1.215 284 W CB 1.447 31.018 29.460 0.186 0.000 1.227 284 W HN 0.363 nan 8.180 nan 0.000 0.523 285 V N 4.263 124.614 119.914 0.729 0.000 2.686 285 V HA 0.277 4.400 4.120 0.006 0.000 0.306 285 V C -0.311 176.047 176.094 0.440 0.000 1.065 285 V CA -1.687 60.876 62.300 0.439 0.000 0.894 285 V CB 1.656 33.542 31.823 0.106 0.000 1.004 285 V HN 0.364 nan 8.190 nan 0.000 0.424 286 K N 3.189 123.478 120.400 -0.185 0.000 2.227 286 K HA 0.403 4.726 4.320 0.006 0.000 0.280 286 K C -1.565 174.931 176.600 -0.174 0.000 1.041 286 K CA -0.610 55.276 56.287 -0.668 0.000 0.905 286 K CB 0.795 32.300 32.500 -1.659 0.000 1.068 286 K HN 0.654 nan 8.250 nan 0.000 0.470 287 Y N 6.473 126.560 120.300 -0.355 0.000 2.593 287 Y HA 0.183 4.736 4.550 0.005 0.000 0.331 287 Y C 0.066 175.588 175.900 -0.629 0.000 0.986 287 Y CA -0.732 56.970 58.100 -0.662 0.000 1.262 287 Y CB -0.363 37.203 38.460 -1.489 0.000 1.098 287 Y HN 0.907 nan 8.280 nan 0.000 0.506 288 K N 1.368 121.364 120.400 -0.673 0.000 2.409 288 K HA -0.352 3.971 4.320 0.006 0.000 0.157 288 K C 0.713 177.005 176.600 -0.513 0.000 0.912 288 K CA 1.733 57.328 56.287 -1.153 0.000 0.367 288 K CB -0.984 30.826 32.500 -1.151 0.000 0.739 288 K HN 0.499 nan 8.250 nan 0.000 0.746 289 N N 1.693 120.271 118.700 -0.203 0.000 2.424 289 N HA 0.034 4.778 4.740 0.006 0.000 0.178 289 N C -0.184 175.431 175.510 0.175 0.000 1.060 289 N CA 0.541 53.632 53.050 0.068 0.000 0.901 289 N CB -0.205 38.331 38.487 0.083 0.000 0.979 289 N HN 0.250 nan 8.380 nan 0.000 0.451 290 N N -0.248 118.460 118.700 0.014 0.000 2.466 290 N HA 0.222 4.966 4.740 0.006 0.000 0.294 290 N C -0.837 174.720 175.510 0.079 0.000 1.129 290 N CA -0.255 52.897 53.050 0.171 0.000 0.931 290 N CB 1.007 39.527 38.487 0.054 0.000 1.193 290 N HN 0.012 nan 8.380 nan 0.000 0.500 291 W N 0.775 122.202 121.300 0.212 0.000 2.573 291 W HA 0.424 5.087 4.660 0.005 0.000 0.326 291 W C -0.753 175.923 176.519 0.261 0.000 1.049 291 W CA -0.494 57.021 57.345 0.284 0.000 1.220 291 W CB 0.983 30.550 29.460 0.179 0.000 1.373 291 W HN 0.353 nan 8.180 nan 0.000 0.507 292 Y N 2.474 123.345 120.300 0.952 0.000 2.361 292 Y HA 0.293 4.846 4.550 0.005 0.000 0.337 292 Y C -0.970 175.285 175.900 0.591 0.000 0.965 292 Y CA -1.313 57.218 58.100 0.719 0.000 1.091 292 Y CB 1.385 40.165 38.460 0.533 0.000 1.182 292 Y HN 0.269 nan 8.280 nan 0.000 0.450 293 Y N 4.607 125.035 120.300 0.214 0.000 2.342 293 Y HA 0.661 5.214 4.550 0.005 0.000 0.338 293 Y C -0.983 174.890 175.900 -0.044 0.000 0.965 293 Y CA -1.033 56.865 58.100 -0.336 0.000 1.159 293 Y CB 0.725 38.551 38.460 -1.057 0.000 1.157 293 Y HN 0.626 nan 8.280 nan 0.000 0.486 294 M N 5.241 124.590 119.600 -0.418 0.000 2.465 294 M HA 0.562 5.045 4.480 0.006 0.000 0.316 294 M C -0.616 175.513 176.300 -0.285 0.000 1.121 294 M CA -0.530 54.676 55.300 -0.157 0.000 0.934 294 M CB 2.450 35.065 32.600 0.025 0.000 1.692 294 M HN 0.703 nan 8.290 nan 0.000 0.444 295 T N -1.513 112.969 114.554 -0.121 0.000 2.864 295 T HA 0.660 5.014 4.350 0.006 0.000 0.299 295 T C -0.596 173.998 174.700 -0.176 0.000 1.166 295 T CA -0.913 61.102 62.100 -0.142 0.000 1.007 295 T CB 1.400 70.221 68.868 -0.078 0.000 1.219 295 T HN 0.758 nan 8.240 nan 0.000 0.506 296 N N -1.244 117.322 118.700 -0.224 0.000 2.390 296 N HA 0.197 4.941 4.740 0.006 0.000 0.259 296 N C -0.629 174.732 175.510 -0.247 0.000 1.395 296 N CA -0.571 52.232 53.050 -0.411 0.000 0.852 296 N CB 0.297 38.385 38.487 -0.664 0.000 1.371 296 N HN 0.739 nan 8.380 nan 0.000 0.491 297 E N 2.020 122.145 120.200 -0.125 0.000 2.480 297 E HA 0.076 4.429 4.350 0.006 0.000 0.258 297 E C 0.126 176.700 176.600 -0.043 0.000 0.984 297 E CA 0.259 56.633 56.400 -0.044 0.000 0.930 297 E CB 0.243 29.929 29.700 -0.023 0.000 0.936 297 E HN 0.272 nan 8.360 nan 0.000 0.466 298 R N 3.235 123.751 120.500 0.026 0.000 3.516 298 R HA -0.249 4.095 4.340 0.006 0.000 0.271 298 R C 0.970 177.283 176.300 0.022 0.000 1.098 298 R CA 0.521 56.651 56.100 0.051 0.000 0.732 298 R CB -2.344 27.970 30.300 0.024 0.000 1.152 298 R HN 1.021 nan 8.270 nan 0.000 0.455 299 G N 0.008 108.786 108.800 -0.035 0.000 2.166 299 G HA2 -0.403 3.560 3.960 0.006 0.000 0.260 299 G HA3 -0.403 3.560 3.960 0.006 0.000 0.260 299 G C -0.113 174.525 174.900 -0.436 0.000 0.986 299 G CA 0.456 45.358 45.100 -0.331 0.000 0.683 299 G HN 0.536 nan 8.290 nan 0.000 0.527 300 N N 0.754 119.272 118.700 -0.304 0.000 2.439 300 N HA 0.448 5.191 4.740 0.006 0.000 0.243 300 N C 0.747 176.048 175.510 -0.348 0.000 1.088 300 N CA -0.372 52.525 53.050 -0.254 0.000 0.940 300 N CB 0.078 38.490 38.487 -0.125 0.000 1.180 300 N HN 0.119 nan 8.380 nan 0.000 0.505 301 M N 3.170 122.489 119.600 -0.469 0.000 2.146 301 M HA 0.286 4.769 4.480 0.006 0.000 0.352 301 M C -0.661 175.587 176.300 -0.087 0.000 1.343 301 M CA -0.656 54.330 55.300 -0.523 0.000 1.115 301 M CB 0.352 32.340 32.600 -1.021 0.000 1.657 301 M HN 0.071 nan 8.290 nan 0.000 0.471 302 V N 2.114 122.067 119.914 0.065 0.000 2.709 302 V HA 0.525 4.648 4.120 0.006 0.000 0.308 302 V C -0.216 175.978 176.094 0.166 0.000 1.062 302 V CA -0.700 61.684 62.300 0.141 0.000 0.901 302 V CB 2.178 34.047 31.823 0.077 0.000 1.003 302 V HN 0.892 nan 8.190 nan 0.000 0.425 303 S N 4.273 120.018 115.700 0.075 0.000 2.622 303 S HA 0.393 4.866 4.470 0.006 0.000 0.283 303 S C -0.423 174.270 174.600 0.154 0.000 1.197 303 S CA -0.748 57.443 58.200 -0.015 0.000 1.146 303 S CB -0.004 62.948 63.200 -0.413 0.000 1.007 303 S HN 0.750 nan 8.310 nan 0.000 0.478 304 N N 4.111 122.960 118.700 0.248 0.000 2.401 304 N HA 0.095 4.839 4.740 0.006 0.000 0.255 304 N C -0.375 175.269 175.510 0.224 0.000 1.110 304 N CA -0.059 53.162 53.050 0.285 0.000 0.949 304 N CB 1.218 39.978 38.487 0.456 0.000 1.110 304 N HN 0.728 nan 8.380 nan 0.000 0.490 305 E N 2.593 122.707 120.200 -0.144 0.000 2.175 305 E HA 0.320 4.674 4.350 0.006 0.000 0.278 305 E C -1.314 174.978 176.600 -0.514 0.000 0.969 305 E CA -0.494 55.736 56.400 -0.283 0.000 0.796 305 E CB 0.640 30.255 29.700 -0.141 0.000 1.104 305 E HN 0.267 nan 8.360 nan 0.000 0.395 306 F N 4.999 124.945 119.950 -0.007 0.000 2.499 306 F HA 0.376 4.907 4.527 0.007 0.000 0.333 306 F C -0.316 175.616 175.800 0.221 0.000 1.138 306 F CA -0.956 57.176 58.000 0.220 0.000 0.945 306 F CB 1.071 40.359 39.000 0.480 0.000 1.181 306 F HN 0.322 nan 8.300 nan 0.000 0.435 307 I N 3.356 124.093 120.570 0.279 0.000 2.331 307 I HA 0.220 4.393 4.170 0.006 0.000 0.292 307 I C 0.223 176.373 176.117 0.056 0.000 0.998 307 I CA -0.873 60.517 61.300 0.149 0.000 1.267 307 I CB 1.403 39.420 38.000 0.028 0.000 1.386 307 I HN 0.572 nan 8.210 nan 0.000 0.476 308 K N 3.900 124.189 120.400 -0.185 0.000 2.350 308 K HA 0.206 4.530 4.320 0.006 0.000 0.279 308 K C -0.223 176.160 176.600 -0.361 0.000 1.027 308 K CA 0.204 56.071 56.287 -0.700 0.000 0.969 308 K CB 0.588 32.624 32.500 -0.774 0.000 0.954 308 K HN 0.597 nan 8.250 nan 0.000 0.474 309 S N 2.920 118.432 115.700 -0.313 0.000 2.571 309 S HA 0.463 4.936 4.470 0.006 0.000 0.238 309 S C -0.091 174.416 174.600 -0.154 0.000 1.153 309 S CA 0.232 58.298 58.200 -0.223 0.000 1.141 309 S CB 0.325 63.322 63.200 -0.339 0.000 1.133 309 S HN 1.123 nan 8.310 nan 0.000 0.464 310 G N 5.174 113.859 108.800 -0.193 0.000 2.536 310 G HA2 -0.253 3.710 3.960 0.006 0.000 0.280 310 G HA3 -0.253 3.710 3.960 0.006 0.000 0.280 310 G C 0.506 175.288 174.900 -0.196 0.000 1.152 310 G CA 0.328 45.340 45.100 -0.145 0.000 0.970 310 G HN 0.570 nan 8.290 nan 0.000 0.549 311 K N 2.046 122.381 120.400 -0.109 0.000 2.459 311 K HA 0.223 4.546 4.320 0.006 0.000 0.193 311 K C 1.268 177.810 176.600 -0.095 0.000 1.030 311 K CA 1.024 57.265 56.287 -0.078 0.000 1.026 311 K CB 0.099 32.601 32.500 0.003 0.000 0.809 311 K HN 0.820 nan 8.250 nan 0.000 0.504 312 G N -0.516 108.191 108.800 -0.156 0.000 2.473 312 G HA2 0.408 4.371 3.960 0.006 0.000 0.321 312 G HA3 0.408 4.371 3.960 0.006 0.000 0.321 312 G C -1.258 173.465 174.900 -0.294 0.000 1.200 312 G CA -0.592 44.418 45.100 -0.150 0.000 0.963 312 G HN 0.029 nan 8.290 nan 0.000 0.483 313 W N 0.714 121.758 121.300 -0.426 0.000 2.529 313 W HA 0.450 5.113 4.660 0.005 0.000 0.321 313 W C -1.367 174.968 176.519 -0.306 0.000 1.047 313 W CA -0.612 56.496 57.345 -0.394 0.000 1.216 313 W CB 2.020 30.854 29.460 -1.043 0.000 1.357 313 W HN 0.351 nan 8.180 nan 0.000 0.489 314 Y N 2.551 122.928 120.300 0.128 0.000 2.335 314 Y HA 0.222 4.775 4.550 0.005 0.000 0.338 314 Y C 0.115 176.135 175.900 0.200 0.000 0.977 314 Y CA -1.311 56.883 58.100 0.157 0.000 1.114 314 Y CB 0.871 39.356 38.460 0.042 0.000 1.182 314 Y HN 0.176 nan 8.280 nan 0.000 0.463 315 F N 5.040 125.097 119.950 0.179 0.000 2.572 315 F HA 0.249 4.779 4.527 0.004 0.000 0.370 315 F C -0.100 175.648 175.800 -0.087 0.000 1.103 315 F CA -0.394 57.500 58.000 -0.177 0.000 1.286 315 F CB 0.491 39.410 39.000 -0.136 0.000 1.105 315 F HN 0.505 nan 8.300 nan 0.000 0.583 316 M N 7.762 126.803 119.600 -0.931 0.000 2.181 316 M HA 0.278 4.761 4.480 0.006 0.000 0.323 316 M C -0.601 175.075 176.300 -1.040 0.000 1.004 316 M CA -0.229 54.661 55.300 -0.683 0.000 0.941 316 M CB 0.685 33.053 32.600 -0.386 0.000 1.579 316 M HN 0.687 nan 8.290 nan 0.000 0.427 317 N N 2.189 120.575 118.700 -0.523 0.000 2.326 317 N HA 0.087 4.831 4.740 0.006 0.000 0.239 317 N C 0.029 175.450 175.510 -0.149 0.000 1.301 317 N CA 0.458 53.369 53.050 -0.231 0.000 0.909 317 N CB 0.963 39.469 38.487 0.031 0.000 1.156 317 N HN 0.835 nan 8.380 nan 0.000 0.462 318 T N 0.714 115.243 114.554 -0.043 0.000 2.759 318 T HA -0.169 4.184 4.350 0.006 0.000 0.269 318 T C 1.593 176.286 174.700 -0.013 0.000 1.042 318 T CA 1.529 63.621 62.100 -0.013 0.000 1.140 318 T CB -0.389 68.496 68.868 0.028 0.000 0.864 318 T HN 0.670 nan 8.240 nan 0.000 0.455 319 N N 1.706 120.402 118.700 -0.006 0.000 2.166 319 N HA -0.009 4.734 4.740 0.006 0.000 0.186 319 N C 1.487 176.986 175.510 -0.019 0.000 1.019 319 N CA 1.397 54.444 53.050 -0.004 0.000 0.856 319 N CB -0.702 37.789 38.487 0.007 0.000 0.993 319 N HN 0.560 nan 8.380 nan 0.000 0.426 320 G N 0.191 108.968 108.800 -0.039 0.000 2.181 320 G HA2 -0.214 3.749 3.960 0.006 0.000 0.152 320 G HA3 -0.214 3.749 3.960 0.006 0.000 0.152 320 G C -0.696 174.177 174.900 -0.044 0.000 1.026 320 G CA 0.043 45.114 45.100 -0.048 0.000 0.699 320 G HN 0.648 nan 8.290 nan 0.000 0.497 321 E N 0.298 120.475 120.200 -0.038 0.000 2.197 321 E HA 0.619 4.973 4.350 0.006 0.000 0.281 321 E C 0.559 177.146 176.600 -0.022 0.000 0.995 321 E CA -0.819 55.570 56.400 -0.018 0.000 0.808 321 E CB 0.633 30.339 29.700 0.010 0.000 1.093 321 E HN 0.292 nan 8.360 nan 0.000 0.394 322 L N 3.259 124.473 121.223 -0.014 0.000 2.371 322 L HA 0.377 4.720 4.340 0.006 0.000 0.272 322 L C 0.523 177.450 176.870 0.095 0.000 1.124 322 L CA -0.572 54.276 54.840 0.014 0.000 0.816 322 L CB 1.175 43.212 42.059 -0.036 0.000 1.129 322 L HN 0.683 nan 8.230 nan 0.000 0.448 323 A N 1.821 124.758 122.820 0.195 0.000 2.466 323 A HA 0.028 4.352 4.320 0.006 0.000 0.238 323 A C 0.796 178.529 177.584 0.249 0.000 1.074 323 A CA -0.303 51.875 52.037 0.234 0.000 0.774 323 A CB 0.129 19.302 19.000 0.289 0.000 1.015 323 A HN 0.851 nan 8.150 nan 0.000 0.498 324 D N 0.241 120.750 120.400 0.182 0.000 2.178 324 D HA -0.043 4.600 4.640 0.006 0.000 0.202 324 D C -0.029 176.422 176.300 0.252 0.000 0.974 324 D CA 1.285 55.385 54.000 0.167 0.000 0.841 324 D CB 0.054 40.915 40.800 0.102 0.000 0.953 324 D HN 0.511 nan 8.370 nan 0.000 0.478 325 N N 0.245 119.070 118.700 0.209 0.000 2.262 325 N HA 0.268 5.011 4.740 0.006 0.000 0.295 325 N C -2.677 172.689 175.510 -0.241 0.000 1.161 325 N CA -1.245 51.848 53.050 0.071 0.000 0.767 325 N CB 2.493 40.997 38.487 0.028 0.000 1.499 325 N HN -0.161 nan 8.380 nan 0.000 0.476 326 P HA 0.128 nan 4.420 nan 0.000 0.268 326 P C 0.232 177.372 177.300 -0.266 0.000 1.204 326 P CA 0.103 62.691 63.100 -0.854 0.000 0.768 326 P CB 0.883 32.136 31.700 -0.745 0.000 0.842 327 S N 1.979 117.624 115.700 -0.092 0.000 2.414 327 S HA 0.092 4.566 4.470 0.006 0.000 0.227 327 S C 0.604 175.293 174.600 0.150 0.000 1.022 327 S CA 0.782 59.053 58.200 0.119 0.000 0.958 327 S CB -0.573 62.878 63.200 0.418 0.000 0.797 327 S HN 0.689 nan 8.310 nan 0.000 0.493 328 F N -1.578 118.362 119.950 -0.016 0.000 2.668 328 F HA 0.620 5.150 4.527 0.005 0.000 0.309 328 F C 0.400 176.247 175.800 0.077 0.000 1.117 328 F CA -0.615 57.345 58.000 -0.066 0.000 0.951 328 F CB 1.087 39.929 39.000 -0.262 0.000 1.323 328 F HN -0.131 nan 8.300 nan 0.000 0.451 329 T N -2.839 111.870 114.554 0.259 0.000 2.975 329 T HA 0.251 4.605 4.350 0.006 0.000 0.261 329 T C 0.083 174.959 174.700 0.293 0.000 0.984 329 T CA -0.103 62.172 62.100 0.291 0.000 0.911 329 T CB 0.029 68.982 68.868 0.141 0.000 1.127 329 T HN 0.670 nan 8.240 nan 0.000 0.514 330 K N 2.018 122.507 120.400 0.149 0.000 2.265 330 K HA 0.321 4.644 4.320 0.006 0.000 0.267 330 K C -0.733 175.708 176.600 -0.265 0.000 0.994 330 K CA -0.370 55.902 56.287 -0.025 0.000 0.860 330 K CB 1.068 33.515 32.500 -0.089 0.000 1.099 330 K HN 0.293 nan 8.250 nan 0.000 0.448 331 E N 4.991 124.975 120.200 -0.359 0.000 2.373 331 E HA 0.100 4.453 4.350 0.006 0.000 0.267 331 E C -1.987 174.005 176.600 -1.013 0.000 1.032 331 E CA -1.674 54.243 56.400 -0.806 0.000 0.889 331 E CB 0.501 29.942 29.700 -0.432 0.000 0.984 331 E HN 0.509 nan 8.360 nan 0.000 0.425 332 P HA -0.004 nan 4.420 nan 0.000 0.272 332 P C -0.514 176.215 177.300 -0.951 0.000 1.240 332 P CA -0.152 62.053 63.100 -1.492 0.000 0.791 332 P CB 0.610 30.801 31.700 -2.514 0.000 0.978 333 D N 0.233 120.319 120.400 -0.523 0.000 2.896 333 D HA 0.302 4.946 4.640 0.006 0.000 0.240 333 D C 0.797 177.076 176.300 -0.035 0.000 1.193 333 D CA -0.197 53.681 54.000 -0.203 0.000 0.983 333 D CB -0.671 40.054 40.800 -0.124 0.000 1.074 333 D HN 0.433 nan 8.370 nan 0.000 0.496 334 G N 0.172 109.017 108.800 0.075 0.000 2.606 334 G HA2 0.383 4.346 3.960 0.006 0.000 0.262 334 G HA3 0.383 4.346 3.960 0.006 0.000 0.262 334 G C -0.648 174.451 174.900 0.332 0.000 1.394 334 G CA -0.670 44.633 45.100 0.339 0.000 1.044 334 G HN 0.342 nan 8.290 nan 0.000 0.553 335 L N 0.611 122.009 121.223 0.292 0.000 2.319 335 L HA 0.411 4.754 4.340 0.006 0.000 0.280 335 L C -0.369 176.516 176.870 0.025 0.000 1.099 335 L CA -0.569 54.341 54.840 0.116 0.000 0.828 335 L CB 0.558 42.637 42.059 0.033 0.000 1.150 335 L HN 0.145 nan 8.230 nan 0.000 0.442 336 I N 4.832 125.383 120.570 -0.031 0.000 2.331 336 I HA 0.377 4.551 4.170 0.006 0.000 0.292 336 I C 0.487 176.539 176.117 -0.107 0.000 0.998 336 I CA -0.123 61.101 61.300 -0.127 0.000 1.267 336 I CB 0.888 38.819 38.000 -0.115 0.000 1.386 336 I HN 0.767 nan 8.210 nan 0.000 0.476 337 T N 2.513 116.998 114.554 -0.114 0.000 2.916 337 T HA 0.681 5.034 4.350 0.006 0.000 0.292 337 T C 0.364 175.029 174.700 -0.060 0.000 1.064 337 T CA -0.500 61.591 62.100 -0.015 0.000 1.011 337 T CB 2.277 71.185 68.868 0.067 0.000 1.152 337 T HN 0.367 nan 8.240 nan 0.000 0.510 338 V N -2.769 117.149 119.914 0.006 0.000 3.411 338 V HA 0.813 4.936 4.120 0.006 0.000 0.287 338 V C 0.339 176.369 176.094 -0.107 0.000 1.543 338 V CA 0.371 62.559 62.300 -0.187 0.000 1.028 338 V CB -0.440 31.458 31.823 0.125 0.000 0.840 338 V HN 1.366 nan 8.190 nan 0.000 0.435 339 A N 0.000 122.897 122.820 0.129 0.000 2.254 339 A HA 0.000 4.323 4.320 0.006 0.000 0.244 339 A CA 0.000 52.158 52.037 0.201 0.000 0.836 339 A CB 0.000 19.104 19.000 0.172 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486