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 3m0o_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLMLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 2 T N 2.024 116.585 114.554 0.012 0.000 2.770 2 T HA 0.511 4.862 4.350 0.001 0.000 0.283 2 T C -1.053 173.779 174.700 0.220 0.000 0.988 2 T CA -0.206 61.965 62.100 0.118 0.000 0.957 2 T CB 1.171 70.190 68.868 0.253 0.000 0.930 2 T HN 0.420 nan 8.240 nan 0.000 0.443 3 H N 2.470 121.510 119.070 -0.051 0.000 2.502 3 H HA 0.614 5.170 4.556 0.001 0.000 0.327 3 H C -1.165 174.006 175.328 -0.261 0.000 1.099 3 H CA -0.452 55.583 56.048 -0.023 0.000 1.323 3 H CB 0.325 30.062 29.762 -0.042 0.000 1.450 3 H HN 0.469 nan 8.280 nan 0.000 0.502 4 F N 1.865 121.525 119.950 -0.483 0.000 2.618 4 F HA 0.188 4.716 4.527 0.001 0.000 0.332 4 F C 1.137 176.627 175.800 -0.518 0.000 1.061 4 F CA -0.784 57.006 58.000 -0.349 0.000 0.974 4 F CB 1.558 40.451 39.000 -0.177 0.000 1.310 4 F HN 0.546 nan 8.300 nan 0.000 0.491 5 D N 0.091 120.479 120.400 -0.020 0.000 2.091 5 D HA 0.017 4.657 4.640 0.001 0.000 0.199 5 D C 0.032 176.326 176.300 -0.009 0.000 0.980 5 D CA 1.637 55.629 54.000 -0.012 0.000 0.831 5 D CB 0.175 40.996 40.800 0.034 0.000 0.987 5 D HN 0.003 nan 8.370 nan 0.000 0.460 6 V N 0.905 120.828 119.914 0.014 0.000 2.789 6 V HA 0.387 4.507 4.120 0.001 0.000 0.311 6 V C -0.225 175.832 176.094 -0.062 0.000 1.073 6 V CA -0.762 61.528 62.300 -0.017 0.000 0.921 6 V CB 2.772 34.581 31.823 -0.023 0.000 1.009 6 V HN -0.089 nan 8.190 nan 0.000 0.426 7 I N 3.454 123.982 120.570 -0.071 0.000 2.404 7 I HA 0.525 4.695 4.170 0.001 0.000 0.293 7 I C -0.738 175.328 176.117 -0.086 0.000 0.992 7 I CA -0.861 60.360 61.300 -0.133 0.000 1.149 7 I CB 2.135 40.077 38.000 -0.096 0.000 1.315 7 I HN 0.275 nan 8.210 nan 0.000 0.446 8 V N 7.152 126.995 119.914 -0.118 0.000 2.384 8 V HA 0.313 4.433 4.120 0.001 0.000 0.287 8 V C -0.125 175.936 176.094 -0.056 0.000 1.020 8 V CA -0.663 61.596 62.300 -0.068 0.000 0.850 8 V CB 1.810 33.586 31.823 -0.078 0.000 0.987 8 V HN 0.371 nan 8.190 nan 0.000 0.436 9 V N 4.229 124.150 119.914 0.012 0.000 2.311 9 V HA 0.817 4.937 4.120 0.001 0.000 0.275 9 V C 0.616 176.742 176.094 0.052 0.000 1.022 9 V CA 0.295 62.620 62.300 0.043 0.000 0.830 9 V CB 0.840 32.773 31.823 0.183 0.000 1.012 9 V HN 1.228 nan 8.190 nan 0.000 0.452 10 G N 4.416 113.226 108.800 0.017 0.000 2.798 10 G HA2 0.205 4.165 3.960 0.001 0.000 0.658 10 G HA3 0.205 4.165 3.960 0.001 0.000 0.658 10 G C -0.146 174.782 174.900 0.047 0.000 1.148 10 G CA -0.293 44.840 45.100 0.054 0.000 1.200 10 G HN 1.403 nan 8.290 nan 0.000 0.519 11 A N 1.373 124.216 122.820 0.038 0.000 3.293 11 A HA 0.798 5.118 4.320 0.001 0.000 0.282 11 A C 1.319 178.932 177.584 0.050 0.000 1.394 11 A CA 1.059 53.107 52.037 0.019 0.000 1.118 11 A CB -0.129 18.860 19.000 -0.018 0.000 1.133 11 A HN 1.869 nan 8.150 nan 0.000 0.627 12 G N -0.365 108.485 108.800 0.083 0.000 3.075 12 G HA2 0.363 4.323 3.960 0.001 0.000 0.156 12 G HA3 0.363 4.323 3.960 0.001 0.000 0.156 12 G C 1.204 176.105 174.900 0.001 0.000 1.403 12 G CA 0.635 45.776 45.100 0.067 0.000 1.033 12 G HN 0.304 nan 8.290 nan 0.000 0.589 13 S N 0.068 115.808 115.700 0.066 0.000 2.369 13 S HA -0.190 4.281 4.470 0.001 0.000 0.225 13 S C 2.439 176.962 174.600 -0.128 0.000 1.043 13 S CA 1.963 60.181 58.200 0.031 0.000 1.074 13 S CB -0.292 62.947 63.200 0.066 0.000 0.962 13 S HN 0.331 nan 8.310 nan 0.000 0.433 14 M N 0.681 120.179 119.600 -0.171 0.000 2.248 14 M HA 0.150 4.630 4.480 0.001 0.000 0.265 14 M C 2.588 178.812 176.300 -0.127 0.000 1.079 14 M CA 1.358 56.528 55.300 -0.216 0.000 1.150 14 M CB -2.155 30.300 32.600 -0.241 0.000 1.366 14 M HN 0.429 nan 8.290 nan 0.000 0.433 15 G N -0.067 108.696 108.800 -0.061 0.000 2.402 15 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 15 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 15 G C 1.605 176.464 174.900 -0.069 0.000 1.162 15 G CA 0.817 45.889 45.100 -0.047 0.000 0.777 15 G HN 0.327 nan 8.290 nan 0.000 0.539 16 M N 1.201 120.768 119.600 -0.054 0.000 2.200 16 M HA 0.300 4.781 4.480 0.001 0.000 0.265 16 M C 2.651 178.860 176.300 -0.152 0.000 1.066 16 M CA 1.347 56.623 55.300 -0.041 0.000 1.127 16 M CB -0.247 32.370 32.600 0.028 0.000 1.379 16 M HN 0.222 nan 8.290 nan 0.000 0.420 17 A N -0.241 122.420 122.820 -0.266 0.000 1.877 17 A HA -0.008 4.313 4.320 0.001 0.000 0.216 17 A C 2.352 179.702 177.584 -0.389 0.000 1.186 17 A CA 1.989 53.636 52.037 -0.651 0.000 0.620 17 A CB -1.420 17.282 19.000 -0.497 0.000 0.822 17 A HN 0.580 nan 8.150 nan 0.000 0.443 18 A N -0.436 122.248 122.820 -0.226 0.000 1.883 18 A HA 0.064 4.384 4.320 0.001 0.000 0.217 18 A C 2.454 179.962 177.584 -0.127 0.000 1.186 18 A CA 2.108 54.054 52.037 -0.151 0.000 0.624 18 A CB -1.502 17.435 19.000 -0.104 0.000 0.822 18 A HN 0.787 nan 8.150 nan 0.000 0.444 19 G N -1.625 107.111 108.800 -0.106 0.000 2.440 19 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 19 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 19 G C 1.558 176.426 174.900 -0.053 0.000 1.154 19 G CA 1.322 46.378 45.100 -0.073 0.000 0.767 19 G HN 0.674 nan 8.290 nan 0.000 0.552 20 Y N 0.932 121.115 120.300 -0.194 0.000 2.128 20 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 20 Y C 3.041 178.854 175.900 -0.144 0.000 1.154 20 Y CA 2.317 60.318 58.100 -0.165 0.000 1.149 20 Y CB -0.077 38.202 38.460 -0.301 0.000 0.976 20 Y HN 0.136 nan 8.280 nan 0.000 0.505 21 Q N 0.476 120.096 119.800 -0.299 0.000 2.084 21 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 21 Q C 2.433 178.280 176.000 -0.255 0.000 0.978 21 Q CA 1.941 57.548 55.803 -0.326 0.000 0.844 21 Q CB -0.517 28.119 28.738 -0.170 0.000 0.898 21 Q HN 0.594 nan 8.270 nan 0.000 0.426 22 L N -0.157 120.961 121.223 -0.174 0.000 2.027 22 L HA -0.127 4.213 4.340 0.001 0.000 0.206 22 L C 2.487 179.287 176.870 -0.116 0.000 1.074 22 L CA 1.098 55.868 54.840 -0.117 0.000 0.745 22 L CB -0.648 41.363 42.059 -0.080 0.000 0.898 22 L HN 0.104 nan 8.230 nan 0.000 0.433 23 A N -0.110 122.636 122.820 -0.123 0.000 1.933 23 A HA -0.265 4.056 4.320 0.001 0.000 0.218 23 A C 2.353 179.862 177.584 -0.124 0.000 1.175 23 A CA 1.917 53.901 52.037 -0.089 0.000 0.628 23 A CB -0.479 18.491 19.000 -0.050 0.000 0.814 23 A HN 0.302 nan 8.150 nan 0.000 0.444 24 K N -0.532 119.724 120.400 -0.240 0.000 2.211 24 K HA -0.152 4.168 4.320 0.001 0.000 0.204 24 K C 1.750 178.263 176.600 -0.145 0.000 1.047 24 K CA 1.530 57.670 56.287 -0.245 0.000 0.935 24 K CB -0.111 32.114 32.500 -0.458 0.000 0.728 24 K HN 0.643 nan 8.250 nan 0.000 0.452 25 Q N -1.196 118.527 119.800 -0.129 0.000 2.360 25 Q HA 0.094 4.435 4.340 0.001 0.000 0.202 25 Q C 0.528 176.498 176.000 -0.051 0.000 0.915 25 Q CA 0.429 56.184 55.803 -0.081 0.000 0.943 25 Q CB 0.946 29.638 28.738 -0.077 0.000 1.064 25 Q HN 0.536 nan 8.270 nan 0.000 0.511 26 G N 0.693 109.465 108.800 -0.047 0.000 2.136 26 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 26 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 26 G C 0.115 175.008 174.900 -0.011 0.000 0.989 26 G CA -0.032 45.054 45.100 -0.023 0.000 0.682 26 G HN 0.230 nan 8.290 nan 0.000 0.522 27 V N 0.877 120.780 119.914 -0.019 0.000 2.488 27 V HA 0.263 4.384 4.120 0.001 0.000 0.277 27 V C 0.996 177.103 176.094 0.022 0.000 1.046 27 V CA -0.132 62.167 62.300 -0.002 0.000 0.986 27 V CB 1.323 33.136 31.823 -0.016 0.000 0.989 27 V HN 0.331 nan 8.190 nan 0.000 0.475 28 K N 3.614 124.045 120.400 0.051 0.000 2.363 28 K HA 0.336 4.656 4.320 0.001 0.000 0.289 28 K C -0.082 176.634 176.600 0.194 0.000 1.063 28 K CA 0.125 56.482 56.287 0.116 0.000 0.967 28 K CB 0.342 32.893 32.500 0.085 0.000 0.987 28 K HN 0.732 nan 8.250 nan 0.000 0.473 29 T N 3.193 117.847 114.554 0.166 0.000 2.861 29 T HA 0.352 4.702 4.350 0.001 0.000 0.287 29 T C -1.221 173.359 174.700 -0.200 0.000 1.003 29 T CA -0.758 61.347 62.100 0.008 0.000 0.977 29 T CB 1.193 70.036 68.868 -0.043 0.000 0.996 29 T HN 0.253 nan 8.240 nan 0.000 0.448 30 L N 3.912 124.793 121.223 -0.571 0.000 2.313 30 L HA 0.689 5.030 4.340 0.001 0.000 0.283 30 L C -1.567 175.025 176.870 -0.463 0.000 1.013 30 L CA -0.584 53.740 54.840 -0.861 0.000 0.816 30 L CB 0.755 41.860 42.059 -1.590 0.000 1.236 30 L HN 0.576 nan 8.230 nan 0.000 0.419 31 L N 5.903 126.923 121.223 -0.339 0.000 2.296 31 L HA 0.668 5.008 4.340 0.001 0.000 0.286 31 L C -0.828 175.902 176.870 -0.233 0.000 1.023 31 L CA -0.610 54.097 54.840 -0.222 0.000 0.812 31 L CB 1.888 43.866 42.059 -0.136 0.000 1.223 31 L HN 0.336 nan 8.230 nan 0.000 0.421 32 V N 1.759 121.553 119.914 -0.200 0.000 2.448 32 V HA 0.472 4.592 4.120 0.001 0.000 0.295 32 V C -0.951 175.057 176.094 -0.144 0.000 1.025 32 V CA -0.535 61.647 62.300 -0.197 0.000 0.859 32 V CB 1.890 33.586 31.823 -0.211 0.000 0.988 32 V HN 0.691 nan 8.190 nan 0.000 0.431 33 D N 2.438 122.742 120.400 -0.160 0.000 2.738 33 D HA 0.687 5.328 4.640 0.001 0.000 0.237 33 D C 0.753 176.876 176.300 -0.296 0.000 1.123 33 D CA -0.087 53.815 54.000 -0.164 0.000 0.856 33 D CB 2.397 43.152 40.800 -0.074 0.000 1.552 33 D HN 0.565 nan 8.370 nan 0.000 0.480 34 A N 2.474 125.028 122.820 -0.443 0.000 2.070 34 A HA 0.066 4.386 4.320 0.001 0.000 0.220 34 A C 0.223 177.162 177.584 -1.076 0.000 1.159 34 A CA 1.171 52.735 52.037 -0.789 0.000 0.656 34 A CB -0.345 17.991 19.000 -1.108 0.000 0.800 34 A HN 0.480 nan 8.150 nan 0.000 0.453 35 F N -2.078 117.624 119.950 -0.415 0.000 3.145 35 F HA 0.518 5.045 4.527 0.001 0.000 0.324 35 F C -0.169 175.264 175.800 -0.612 0.000 1.467 35 F CA -1.038 56.640 58.000 -0.536 0.000 1.048 35 F CB 0.354 38.872 39.000 -0.803 0.000 1.698 35 F HN -0.125 nan 8.300 nan 0.000 0.427 36 D N 1.031 121.318 120.400 -0.189 0.000 2.404 36 D HA 0.369 5.010 4.640 0.001 0.000 0.267 36 D C -2.883 173.516 176.300 0.166 0.000 1.194 36 D CA -2.296 51.634 54.000 -0.116 0.000 0.910 36 D CB 0.789 41.501 40.800 -0.147 0.000 1.090 36 D HN -0.080 nan 8.370 nan 0.000 0.511 37 P HA 0.285 nan 4.420 nan 0.000 0.275 37 P C -2.543 174.796 177.300 0.066 0.000 1.227 37 P CA -1.279 61.959 63.100 0.231 0.000 0.781 37 P CB 0.209 31.990 31.700 0.135 0.000 0.906 38 P HA 0.206 nan 4.420 nan 0.000 0.278 38 P C -0.825 176.591 177.300 0.194 0.000 1.238 38 P CA 0.161 63.288 63.100 0.044 0.000 0.794 38 P CB 0.614 32.287 31.700 -0.046 0.000 0.955 39 H N -2.206 117.072 119.070 0.346 0.000 2.959 39 H HA 0.604 5.161 4.556 0.001 0.000 0.296 39 H C 0.208 175.402 175.328 -0.224 0.000 1.421 39 H CA -0.660 55.406 56.048 0.029 0.000 1.206 39 H CB 0.167 29.926 29.762 -0.006 0.000 1.891 39 H HN 0.279 nan 8.280 nan 0.000 0.573 40 T N -2.933 111.477 114.554 -0.240 0.000 3.174 40 T HA 0.262 4.613 4.350 0.001 0.000 0.269 40 T C -0.083 174.164 174.700 -0.755 0.000 1.017 40 T CA -0.153 61.414 62.100 -0.889 0.000 0.899 40 T CB -0.996 67.524 68.868 -0.581 0.000 1.077 40 T HN 0.641 nan 8.240 nan 0.000 0.552 41 N N 0.153 118.732 118.700 -0.202 0.000 2.220 41 N HA 0.347 5.088 4.740 0.001 0.000 0.195 41 N C 1.248 176.887 175.510 0.214 0.000 1.123 41 N CA -0.065 52.896 53.050 -0.148 0.000 0.874 41 N CB 0.653 38.653 38.487 -0.812 0.000 0.995 41 N HN 0.500 nan 8.380 nan 0.000 0.498 42 G N -0.564 108.344 108.800 0.181 0.000 3.310 42 G HA2 0.208 4.168 3.960 0.001 0.000 0.176 42 G HA3 0.208 4.168 3.960 0.001 0.000 0.176 42 G C 0.187 175.178 174.900 0.153 0.000 1.307 42 G CA -0.254 45.018 45.100 0.287 0.000 0.935 42 G HN 0.063 nan 8.290 nan 0.000 0.628 43 S N -0.071 115.676 115.700 0.079 0.000 2.629 43 S HA 0.166 4.636 4.470 0.001 0.000 0.236 43 S C 0.934 175.577 174.600 0.073 0.000 1.010 43 S CA -0.217 58.052 58.200 0.115 0.000 0.981 43 S CB -0.090 63.231 63.200 0.202 0.000 0.919 43 S HN 0.720 nan 8.310 nan 0.000 0.514 44 H N 0.390 119.521 119.070 0.102 0.000 2.755 44 H HA 0.274 4.830 4.556 0.001 0.000 0.273 44 H C 0.499 175.755 175.328 -0.121 0.000 1.055 44 H CA -0.364 55.656 56.048 -0.046 0.000 1.191 44 H CB 0.011 29.777 29.762 0.007 0.000 1.536 44 H HN 0.480 nan 8.280 nan 0.000 0.529 45 H N -0.180 118.800 119.070 -0.151 0.000 2.645 45 H HA 0.418 4.975 4.556 0.001 0.000 0.308 45 H C 0.986 176.276 175.328 -0.064 0.000 1.495 45 H CA -0.160 55.831 56.048 -0.096 0.000 1.518 45 H CB 0.503 30.201 29.762 -0.107 0.000 1.752 45 H HN 0.189 nan 8.280 nan 0.000 0.797 46 G N -0.226 108.561 108.800 -0.022 0.000 2.132 46 G HA2 -0.348 3.612 3.960 0.001 0.000 0.234 46 G HA3 -0.348 3.612 3.960 0.001 0.000 0.234 46 G C 0.237 175.146 174.900 0.014 0.000 0.989 46 G CA 1.377 46.481 45.100 0.008 0.000 0.676 46 G HN 0.996 nan 8.290 nan 0.000 0.522 47 D N -1.912 118.462 120.400 -0.043 0.000 3.429 47 D HA -0.214 4.426 4.640 0.001 0.000 0.200 47 D C 0.949 177.120 176.300 -0.216 0.000 1.351 47 D CA 3.865 57.829 54.000 -0.060 0.000 2.227 47 D CB -1.380 39.453 40.800 0.055 0.000 1.277 47 D HN 1.644 nan 8.370 nan 0.000 0.455 48 T N -1.638 112.667 114.554 -0.414 0.000 2.907 48 T HA 0.850 5.200 4.350 0.001 0.000 0.292 48 T C -0.617 173.687 174.700 -0.659 0.000 1.043 48 T CA -1.040 60.626 62.100 -0.724 0.000 1.003 48 T CB 2.588 70.822 68.868 -1.057 0.000 1.084 48 T HN 0.175 nan 8.240 nan 0.000 0.483 49 R N 1.516 121.779 120.500 -0.396 0.000 2.673 49 R HA 0.463 4.804 4.340 0.001 0.000 0.281 49 R C -0.675 175.726 176.300 0.168 0.000 0.991 49 R CA -0.968 55.110 56.100 -0.036 0.000 0.896 49 R CB 1.820 32.001 30.300 -0.198 0.000 1.201 49 R HN 0.648 nan 8.270 nan 0.000 0.457 50 I N 3.583 124.262 120.570 0.182 0.000 2.529 50 I HA 0.243 4.413 4.170 0.001 0.000 0.284 50 I C 0.794 176.894 176.117 -0.028 0.000 1.082 50 I CA -0.238 61.061 61.300 -0.003 0.000 1.406 50 I CB 0.604 38.486 38.000 -0.196 0.000 1.405 50 I HN 0.521 nan 8.210 nan 0.000 0.548 51 I N 7.366 127.914 120.570 -0.037 0.000 2.406 51 I HA 0.394 4.564 4.170 0.001 0.000 0.290 51 I C -0.416 175.595 176.117 -0.176 0.000 0.999 51 I CA -0.542 60.708 61.300 -0.084 0.000 1.124 51 I CB 0.811 38.779 38.000 -0.055 0.000 1.289 51 I HN 0.582 nan 8.210 nan 0.000 0.441 52 R N 5.016 125.414 120.500 -0.169 0.000 2.803 52 R HA 0.493 4.833 4.340 0.001 0.000 0.276 52 R C -0.433 175.770 176.300 -0.162 0.000 0.978 52 R CA -0.566 55.411 56.100 -0.205 0.000 0.939 52 R CB 1.756 32.065 30.300 0.016 0.000 1.179 52 R HN 0.734 nan 8.270 nan 0.000 0.472 53 H N -0.055 119.050 119.070 0.058 0.000 2.501 53 H HA 0.280 4.837 4.556 0.001 0.000 0.281 53 H C 0.125 175.507 175.328 0.089 0.000 0.988 53 H CA -0.002 56.072 56.048 0.044 0.000 1.232 53 H CB 0.559 30.328 29.762 0.011 0.000 1.455 53 H HN 0.544 nan 8.280 nan 0.000 0.501 54 A N 1.291 124.208 122.820 0.162 0.000 2.404 54 A HA 0.161 4.482 4.320 0.001 0.000 0.273 54 A C -1.271 176.390 177.584 0.129 0.000 1.144 54 A CA 0.185 52.288 52.037 0.111 0.000 0.806 54 A CB -0.683 18.341 19.000 0.040 0.000 1.080 54 A HN 0.500 nan 8.150 nan 0.000 0.509 55 Y N 2.499 122.785 120.300 -0.024 0.000 2.402 55 Y HA 0.424 4.974 4.550 0.001 0.000 0.332 55 Y C 1.403 177.246 175.900 -0.094 0.000 0.960 55 Y CA -0.043 58.043 58.100 -0.023 0.000 1.228 55 Y CB 1.440 39.955 38.460 0.091 0.000 1.120 55 Y HN 0.761 nan 8.280 nan 0.000 0.491 56 G N 2.813 111.281 108.800 -0.553 0.000 2.470 56 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 56 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 56 G C 0.973 175.718 174.900 -0.259 0.000 1.121 56 G CA 0.569 45.308 45.100 -0.603 0.000 0.766 56 G HN 0.632 nan 8.290 nan 0.000 0.553 57 E N -0.371 119.564 120.200 -0.442 0.000 2.482 57 E HA 0.373 4.723 4.350 0.001 0.000 0.196 57 E C 0.947 177.572 176.600 0.043 0.000 1.047 57 E CA 0.674 56.912 56.400 -0.271 0.000 0.869 57 E CB 0.307 29.658 29.700 -0.582 0.000 0.836 57 E HN 0.409 nan 8.360 nan 0.000 0.520 58 G N 0.561 109.435 108.800 0.124 0.000 2.350 58 G HA2 -0.079 3.881 3.960 0.001 0.000 0.274 58 G HA3 -0.079 3.881 3.960 0.001 0.000 0.274 58 G C 0.057 175.175 174.900 0.363 0.000 1.621 58 G CA -0.468 44.796 45.100 0.274 0.000 0.935 58 G HN 0.123 nan 8.290 nan 0.000 0.694 59 R N 1.092 121.735 120.500 0.239 0.000 2.303 59 R HA -0.104 4.236 4.340 0.001 0.000 0.225 59 R C 1.591 178.033 176.300 0.236 0.000 1.114 59 R CA 1.772 58.023 56.100 0.252 0.000 1.007 59 R CB -0.063 30.397 30.300 0.267 0.000 0.861 59 R HN 0.567 nan 8.270 nan 0.000 0.471 60 E N 0.676 120.991 120.200 0.192 0.000 2.418 60 E HA -0.182 4.169 4.350 0.001 0.000 0.197 60 E C 0.711 177.274 176.600 -0.062 0.000 1.026 60 E CA 0.808 57.218 56.400 0.016 0.000 0.862 60 E CB -0.458 29.147 29.700 -0.159 0.000 0.799 60 E HN 0.599 nan 8.360 nan 0.000 0.518 61 Y N 0.626 120.913 120.300 -0.021 0.000 2.511 61 Y HA 0.030 4.581 4.550 0.000 0.000 0.279 61 Y C 2.318 178.211 175.900 -0.011 0.000 1.157 61 Y CA 0.089 58.153 58.100 -0.060 0.000 1.300 61 Y CB 0.378 38.756 38.460 -0.137 0.000 1.052 61 Y HN -0.129 nan 8.280 nan 0.000 0.529 62 V N 1.188 121.141 119.914 0.065 0.000 2.287 62 V HA -0.252 3.868 4.120 0.001 0.000 0.248 62 V C -0.448 175.621 176.094 -0.042 0.000 1.053 62 V CA 1.973 64.214 62.300 -0.099 0.000 1.027 62 V CB -1.633 29.799 31.823 -0.651 0.000 0.646 62 V HN 0.281 nan 8.190 nan 0.000 0.447 63 P HA -0.124 nan 4.420 nan 0.000 0.217 63 P C 1.891 179.216 177.300 0.042 0.000 1.150 63 P CA 1.100 64.219 63.100 0.032 0.000 0.832 63 P CB -0.047 31.694 31.700 0.068 0.000 0.787 64 L N -0.470 120.796 121.223 0.072 0.000 2.093 64 L HA -0.015 4.326 4.340 0.001 0.000 0.208 64 L C 2.248 179.249 176.870 0.220 0.000 1.085 64 L CA 1.667 56.560 54.840 0.088 0.000 0.755 64 L CB -1.459 40.663 42.059 0.104 0.000 0.904 64 L HN -0.130 nan 8.230 nan 0.000 0.435 65 A N -0.713 122.291 122.820 0.307 0.000 1.902 65 A HA -0.153 4.167 4.320 0.001 0.000 0.217 65 A C 2.227 179.815 177.584 0.007 0.000 1.181 65 A CA 1.858 53.965 52.037 0.117 0.000 0.623 65 A CB -0.751 18.305 19.000 0.094 0.000 0.818 65 A HN 0.466 nan 8.150 nan 0.000 0.443 66 L N -1.360 119.839 121.223 -0.040 0.000 2.056 66 L HA -0.130 4.210 4.340 0.001 0.000 0.207 66 L C 2.741 179.555 176.870 -0.093 0.000 1.078 66 L CA 1.513 56.269 54.840 -0.141 0.000 0.749 66 L CB -0.430 41.566 42.059 -0.106 0.000 0.901 66 L HN 0.345 nan 8.230 nan 0.000 0.433 67 R N 0.371 120.838 120.500 -0.055 0.000 2.081 67 R HA -0.110 4.230 4.340 0.001 0.000 0.235 67 R C 2.326 178.541 176.300 -0.141 0.000 1.131 67 R CA 1.929 57.990 56.100 -0.065 0.000 0.960 67 R CB -0.683 29.577 30.300 -0.066 0.000 0.856 67 R HN 0.147 nan 8.270 nan 0.000 0.436 68 S N 0.293 115.892 115.700 -0.169 0.000 2.382 68 S HA -0.172 4.299 4.470 0.001 0.000 0.228 68 S C 1.714 176.095 174.600 -0.363 0.000 1.027 68 S CA 1.333 59.326 58.200 -0.346 0.000 0.991 68 S CB -0.328 62.733 63.200 -0.233 0.000 0.823 68 S HN 0.376 nan 8.310 nan 0.000 0.469 69 Q N 1.481 121.207 119.800 -0.122 0.000 2.096 69 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 69 Q C 1.806 177.751 176.000 -0.090 0.000 0.982 69 Q CA 1.724 57.471 55.803 -0.093 0.000 0.850 69 Q CB -0.281 28.383 28.738 -0.124 0.000 0.901 69 Q HN 0.610 nan 8.270 nan 0.000 0.422 70 E N -0.361 119.821 120.200 -0.029 0.000 2.058 70 E HA -0.185 4.165 4.350 0.001 0.000 0.194 70 E C 1.991 178.611 176.600 0.034 0.000 0.997 70 E CA 1.391 57.832 56.400 0.067 0.000 0.801 70 E CB -0.207 29.510 29.700 0.028 0.000 0.746 70 E HN 0.362 nan 8.360 nan 0.000 0.450 71 L N -0.681 120.476 121.223 -0.110 0.000 2.131 71 L HA -0.152 4.188 4.340 0.001 0.000 0.210 71 L C 2.157 178.953 176.870 -0.123 0.000 1.092 71 L CA 1.070 55.818 54.840 -0.154 0.000 0.759 71 L CB -0.366 41.508 42.059 -0.308 0.000 0.903 71 L HN 0.283 nan 8.230 nan 0.000 0.435 72 W N -1.563 119.661 121.300 -0.127 0.000 2.418 72 W HA -0.177 4.483 4.660 0.001 0.000 0.292 72 W C 2.435 178.857 176.519 -0.162 0.000 1.213 72 W CA -0.073 57.143 57.345 -0.215 0.000 1.283 72 W CB -0.272 28.953 29.460 -0.391 0.000 1.119 72 W HN 0.022 nan 8.180 nan 0.000 0.542 73 Y N 0.893 121.260 120.300 0.113 0.000 2.224 73 Y HA -0.204 4.346 4.550 0.001 0.000 0.289 73 Y C 2.222 178.171 175.900 0.082 0.000 1.146 73 Y CA 1.302 59.449 58.100 0.078 0.000 1.182 73 Y CB -0.957 37.523 38.460 0.033 0.000 0.983 73 Y HN 0.082 nan 8.280 nan 0.000 0.524 74 E N -0.567 119.765 120.200 0.219 0.000 2.077 74 E HA -0.213 4.137 4.350 0.001 0.000 0.193 74 E C 2.092 178.775 176.600 0.137 0.000 0.989 74 E CA 1.191 57.686 56.400 0.158 0.000 0.800 74 E CB -0.395 29.385 29.700 0.133 0.000 0.746 74 E HN 0.287 nan 8.360 nan 0.000 0.452 75 L N 1.616 122.904 121.223 0.108 0.000 2.046 75 L HA -0.186 4.155 4.340 0.001 0.000 0.208 75 L C 2.234 179.140 176.870 0.060 0.000 1.077 75 L CA 1.838 56.693 54.840 0.026 0.000 0.747 75 L CB -0.348 41.661 42.059 -0.082 0.000 0.896 75 L HN -0.018 nan 8.230 nan 0.000 0.432 76 E N 0.040 120.315 120.200 0.124 0.000 2.114 76 E HA -0.284 4.066 4.350 0.001 0.000 0.199 76 E C 2.098 178.769 176.600 0.118 0.000 1.008 76 E CA 1.862 58.345 56.400 0.137 0.000 0.810 76 E CB -0.110 29.727 29.700 0.229 0.000 0.739 76 E HN 0.492 nan 8.360 nan 0.000 0.456 77 K N -0.337 120.140 120.400 0.129 0.000 2.365 77 K HA -0.049 4.271 4.320 0.001 0.000 0.199 77 K C 1.738 178.394 176.600 0.094 0.000 1.045 77 K CA 1.108 57.460 56.287 0.107 0.000 0.962 77 K CB 0.097 32.661 32.500 0.108 0.000 0.759 77 K HN 0.225 nan 8.250 nan 0.000 0.469 78 E N -0.250 120.006 120.200 0.094 0.000 2.400 78 E HA -0.005 4.345 4.350 0.001 0.000 0.195 78 E C 0.421 177.078 176.600 0.096 0.000 1.012 78 E CA 0.342 56.803 56.400 0.102 0.000 0.875 78 E CB 0.740 30.517 29.700 0.128 0.000 0.859 78 E HN -0.014 nan 8.360 nan 0.000 0.498 79 T N -0.866 113.733 114.554 0.074 0.000 2.916 79 T HA 0.110 4.461 4.350 0.001 0.000 0.292 79 T C 0.481 175.204 174.700 0.039 0.000 1.064 79 T CA -0.804 61.338 62.100 0.070 0.000 1.011 79 T CB 1.166 70.054 68.868 0.034 0.000 1.152 79 T HN 0.182 nan 8.240 nan 0.000 0.510 80 H N 1.040 120.045 119.070 -0.109 0.000 2.551 80 H HA 0.180 4.737 4.556 0.001 0.000 0.266 80 H C 0.188 175.404 175.328 -0.187 0.000 0.964 80 H CA 0.047 56.002 56.048 -0.156 0.000 1.180 80 H CB -0.335 29.303 29.762 -0.206 0.000 1.408 80 H HN 0.464 nan 8.280 nan 0.000 0.563 81 H N 1.673 120.425 119.070 -0.530 0.000 2.629 81 H HA 0.180 4.736 4.556 0.001 0.000 0.357 81 H C 0.040 175.241 175.328 -0.212 0.000 1.121 81 H CA -0.336 55.474 56.048 -0.397 0.000 1.406 81 H CB 1.695 31.231 29.762 -0.378 0.000 1.456 81 H HN 0.086 nan 8.280 nan 0.000 0.579 82 K N 2.267 122.613 120.400 -0.090 0.000 2.368 82 K HA 0.049 4.369 4.320 0.001 0.000 0.282 82 K C 0.492 177.083 176.600 -0.014 0.000 1.035 82 K CA -0.077 56.138 56.287 -0.119 0.000 0.973 82 K CB 0.204 32.490 32.500 -0.356 0.000 0.957 82 K HN 0.394 nan 8.250 nan 0.000 0.474 83 I N 3.481 124.106 120.570 0.091 0.000 3.194 83 I HA 0.210 4.381 4.170 0.001 0.000 0.271 83 I C 0.144 176.383 176.117 0.203 0.000 1.150 83 I CA 0.440 61.804 61.300 0.106 0.000 1.440 83 I CB -0.494 37.544 38.000 0.064 0.000 1.276 83 I HN 0.571 nan 8.210 nan 0.000 0.457 84 F N 0.744 120.728 119.950 0.057 0.000 2.581 84 F HA 0.520 5.048 4.527 0.001 0.000 0.311 84 F C -0.891 174.960 175.800 0.086 0.000 1.113 84 F CA -0.280 57.689 58.000 -0.053 0.000 0.935 84 F CB 1.842 40.730 39.000 -0.187 0.000 1.232 84 F HN -0.309 nan 8.300 nan 0.000 0.445 85 T N 5.297 119.372 114.554 -0.798 0.000 2.824 85 T HA 0.247 4.597 4.350 0.001 0.000 0.282 85 T C -0.650 173.467 174.700 -0.972 0.000 0.993 85 T CA -0.786 60.974 62.100 -0.567 0.000 0.967 85 T CB 1.521 70.332 68.868 -0.096 0.000 0.960 85 T HN 0.550 nan 8.240 nan 0.000 0.441 86 K N 2.910 122.977 120.400 -0.554 0.000 2.187 86 K HA 0.120 4.440 4.320 0.001 0.000 0.242 86 K C 1.492 178.089 176.600 -0.005 0.000 1.179 86 K CA -0.184 55.952 56.287 -0.252 0.000 1.097 86 K CB -0.244 32.364 32.500 0.181 0.000 1.634 86 K HN 0.771 nan 8.250 nan 0.000 0.335 87 T N -0.831 113.715 114.554 -0.013 0.000 3.023 87 T HA 0.095 4.445 4.350 0.001 0.000 0.266 87 T C 0.955 175.772 174.700 0.196 0.000 1.093 87 T CA 0.268 62.448 62.100 0.134 0.000 1.129 87 T CB -0.240 68.725 68.868 0.160 0.000 0.899 87 T HN 0.567 nan 8.240 nan 0.000 0.491 88 G N 0.011 108.878 108.800 0.111 0.000 2.733 88 G HA2 0.048 4.009 3.960 0.001 0.000 0.686 88 G HA3 0.048 4.009 3.960 0.001 0.000 0.686 88 G C -0.903 173.978 174.900 -0.031 0.000 1.373 88 G CA -0.584 44.506 45.100 -0.017 0.000 0.838 88 G HN 0.866 nan 8.290 nan 0.000 0.588 89 V N 1.882 121.657 119.914 -0.232 0.000 2.525 89 V HA 0.628 4.748 4.120 0.001 0.000 0.299 89 V C 0.024 176.098 176.094 -0.032 0.000 1.034 89 V CA -0.721 61.514 62.300 -0.109 0.000 0.863 89 V CB 1.565 33.299 31.823 -0.148 0.000 0.999 89 V HN 1.126 nan 8.190 nan 0.000 0.423 90 L N 6.616 127.877 121.223 0.064 0.000 2.275 90 L HA 0.722 5.062 4.340 0.001 0.000 0.288 90 L C -0.515 176.366 176.870 0.019 0.000 1.046 90 L CA 0.168 55.056 54.840 0.081 0.000 0.805 90 L CB 1.612 43.532 42.059 -0.231 0.000 1.193 90 L HN 0.445 nan 8.230 nan 0.000 0.426 91 V N 6.684 126.634 119.914 0.059 0.000 2.448 91 V HA 0.588 4.709 4.120 0.001 0.000 0.295 91 V C -0.439 175.738 176.094 0.138 0.000 1.025 91 V CA -0.393 61.933 62.300 0.043 0.000 0.859 91 V CB 1.095 32.910 31.823 -0.014 0.000 0.988 91 V HN 0.700 nan 8.190 nan 0.000 0.431 92 F N 2.380 122.403 119.950 0.123 0.000 2.643 92 F HA 1.058 5.585 4.527 0.001 0.000 0.314 92 F C -0.027 175.811 175.800 0.064 0.000 1.096 92 F CA -1.136 56.926 58.000 0.103 0.000 0.953 92 F CB 1.753 40.837 39.000 0.139 0.000 1.345 92 F HN 0.772 nan 8.300 nan 0.000 0.468 93 G N -0.029 108.972 108.800 0.335 0.000 2.441 93 G HA2 0.543 4.503 3.960 0.001 0.000 0.294 93 G HA3 0.543 4.503 3.960 0.001 0.000 0.294 93 G C -3.654 170.877 174.900 -0.616 0.000 1.393 93 G CA -1.423 43.603 45.100 -0.123 0.000 0.796 93 G HN 0.477 nan 8.290 nan 0.000 0.494 94 P HA 0.210 nan 4.420 nan 0.000 0.267 94 P C -0.282 176.907 177.300 -0.185 0.000 1.205 94 P CA -0.056 62.701 63.100 -0.572 0.000 0.765 94 P CB 0.663 32.187 31.700 -0.294 0.000 0.828 95 K N 3.065 123.426 120.400 -0.064 0.000 2.453 95 K HA 0.203 4.523 4.320 0.001 0.000 0.280 95 K C 1.250 177.849 176.600 -0.001 0.000 1.045 95 K CA 1.037 57.323 56.287 -0.003 0.000 1.059 95 K CB -0.876 31.645 32.500 0.037 0.000 0.901 95 K HN 0.754 nan 8.250 nan 0.000 0.475 96 G N 3.548 112.348 108.800 0.001 0.000 2.184 96 G HA2 -0.291 3.670 3.960 0.001 0.000 0.264 96 G HA3 -0.291 3.670 3.960 0.001 0.000 0.264 96 G C 0.320 175.223 174.900 0.004 0.000 0.975 96 G CA 0.632 45.736 45.100 0.006 0.000 0.642 96 G HN 0.766 nan 8.290 nan 0.000 0.536 97 E N -0.460 119.734 120.200 -0.009 0.000 2.603 97 E HA 0.353 4.704 4.350 0.001 0.000 0.211 97 E C 0.296 176.896 176.600 0.002 0.000 0.995 97 E CA 0.533 56.931 56.400 -0.003 0.000 0.990 97 E CB 0.964 30.659 29.700 -0.007 0.000 1.036 97 E HN 0.292 nan 8.360 nan 0.000 0.475 98 S N -0.073 115.630 115.700 0.006 0.000 2.756 98 S HA 0.505 4.975 4.470 0.001 0.000 0.303 98 S C 0.616 175.243 174.600 0.045 0.000 1.135 98 S CA -0.306 57.916 58.200 0.036 0.000 1.066 98 S CB 1.301 64.530 63.200 0.048 0.000 1.008 98 S HN 0.171 nan 8.310 nan 0.000 0.482 99 A N 4.553 127.407 122.820 0.056 0.000 1.972 99 A HA 0.064 4.384 4.320 0.001 0.000 0.219 99 A C 1.577 179.195 177.584 0.056 0.000 1.169 99 A CA 1.254 53.318 52.037 0.046 0.000 0.635 99 A CB -0.756 18.271 19.000 0.045 0.000 0.810 99 A HN 0.959 nan 8.150 nan 0.000 0.446 100 F N 0.678 120.594 119.950 -0.057 0.000 2.113 100 F HA -0.126 4.401 4.527 0.000 0.000 0.297 100 F C 2.189 177.944 175.800 -0.074 0.000 1.103 100 F CA 1.933 59.880 58.000 -0.089 0.000 1.248 100 F CB -0.348 38.587 39.000 -0.108 0.000 0.999 100 F HN 0.021 nan 8.300 nan 0.000 0.475 101 V N 0.808 120.672 119.914 -0.084 0.000 2.295 101 V HA -0.309 3.811 4.120 0.001 0.000 0.246 101 V C 2.789 178.793 176.094 -0.150 0.000 1.049 101 V CA 1.855 64.062 62.300 -0.156 0.000 1.024 101 V CB -1.710 30.112 31.823 -0.002 0.000 0.648 101 V HN 0.494 nan 8.190 nan 0.000 0.447 102 A N 0.079 122.852 122.820 -0.078 0.000 1.877 102 A HA -0.276 4.045 4.320 0.001 0.000 0.216 102 A C 2.213 179.754 177.584 -0.071 0.000 1.186 102 A CA 2.165 54.171 52.037 -0.052 0.000 0.620 102 A CB -0.533 18.456 19.000 -0.019 0.000 0.822 102 A HN 0.574 nan 8.150 nan 0.000 0.443 103 E N -0.373 119.766 120.200 -0.101 0.000 2.150 103 E HA -0.094 4.257 4.350 0.001 0.000 0.193 103 E C 1.924 178.446 176.600 -0.131 0.000 0.985 103 E CA 1.790 58.136 56.400 -0.089 0.000 0.814 103 E CB -0.488 29.169 29.700 -0.072 0.000 0.752 103 E HN 0.531 nan 8.360 nan 0.000 0.466 104 T N 0.453 114.847 114.554 -0.268 0.000 2.708 104 T HA -0.147 4.204 4.350 0.001 0.000 0.266 104 T C 1.840 176.475 174.700 -0.108 0.000 1.037 104 T CA 1.685 63.626 62.100 -0.265 0.000 1.146 104 T CB -0.222 68.373 68.868 -0.455 0.000 0.865 104 T HN 0.200 nan 8.240 nan 0.000 0.435 105 M N 0.734 120.283 119.600 -0.086 0.000 2.117 105 M HA -0.091 4.390 4.480 0.001 0.000 0.262 105 M C 2.484 178.788 176.300 0.007 0.000 1.065 105 M CA 1.331 56.618 55.300 -0.021 0.000 1.114 105 M CB -0.305 32.288 32.600 -0.011 0.000 1.361 105 M HN 0.077 nan 8.290 nan 0.000 0.408 106 E N 0.406 120.607 120.200 0.002 0.000 2.077 106 E HA -0.125 4.225 4.350 0.001 0.000 0.193 106 E C 2.143 178.783 176.600 0.067 0.000 0.989 106 E CA 1.535 57.951 56.400 0.027 0.000 0.800 106 E CB -0.323 29.389 29.700 0.021 0.000 0.746 106 E HN 0.502 nan 8.360 nan 0.000 0.452 107 A N 1.352 124.223 122.820 0.085 0.000 1.930 107 A HA -0.060 4.261 4.320 0.001 0.000 0.217 107 A C 2.403 180.113 177.584 0.211 0.000 1.175 107 A CA 1.913 54.062 52.037 0.188 0.000 0.627 107 A CB -0.493 18.596 19.000 0.148 0.000 0.815 107 A HN 0.259 nan 8.150 nan 0.000 0.443 108 A N -0.339 122.551 122.820 0.115 0.000 1.902 108 A HA -0.155 4.166 4.320 0.001 0.000 0.217 108 A C 2.132 179.779 177.584 0.105 0.000 1.181 108 A CA 1.966 54.068 52.037 0.108 0.000 0.623 108 A CB -0.407 18.633 19.000 0.066 0.000 0.818 108 A HN 0.536 nan 8.150 nan 0.000 0.443 109 K N -0.432 120.014 120.400 0.077 0.000 2.025 109 K HA -0.182 4.138 4.320 0.001 0.000 0.207 109 K C 2.111 178.732 176.600 0.035 0.000 1.049 109 K CA 1.606 57.924 56.287 0.051 0.000 0.933 109 K CB -0.163 32.358 32.500 0.034 0.000 0.714 109 K HN 0.599 nan 8.250 nan 0.000 0.438 110 E N -0.542 119.677 120.200 0.030 0.000 2.153 110 E HA -0.208 4.143 4.350 0.001 0.000 0.194 110 E C 0.779 177.258 176.600 -0.202 0.000 0.988 110 E CA 1.458 57.806 56.400 -0.085 0.000 0.811 110 E CB 0.083 29.720 29.700 -0.105 0.000 0.746 110 E HN 0.461 nan 8.360 nan 0.000 0.466 111 H N -0.956 118.138 119.070 0.040 0.000 2.542 111 H HA 0.330 4.887 4.556 0.001 0.000 0.283 111 H C -0.275 175.077 175.328 0.040 0.000 1.059 111 H CA 0.477 56.551 56.048 0.043 0.000 1.162 111 H CB 0.830 30.627 29.762 0.058 0.000 1.539 111 H HN -0.033 nan 8.280 nan 0.000 0.543 112 S N 0.983 116.745 115.700 0.104 0.000 3.559 112 S HA -0.176 4.294 4.470 0.001 0.000 0.369 112 S C 0.122 174.778 174.600 0.093 0.000 0.987 112 S CA 0.097 58.344 58.200 0.078 0.000 1.187 112 S CB -1.683 61.548 63.200 0.052 0.000 0.914 112 S HN 0.366 nan 8.310 nan 0.000 0.480 113 L N 0.770 122.059 121.223 0.111 0.000 2.418 113 L HA 0.303 4.644 4.340 0.001 0.000 0.265 113 L C 1.019 177.940 176.870 0.086 0.000 1.143 113 L CA -0.399 54.503 54.840 0.104 0.000 0.809 113 L CB 0.530 42.661 42.059 0.120 0.000 1.124 113 L HN 0.099 nan 8.230 nan 0.000 0.456 114 T N 2.845 117.450 114.554 0.084 0.000 2.727 114 T HA 0.398 4.748 4.350 0.001 0.000 0.295 114 T C -0.083 174.661 174.700 0.073 0.000 0.915 114 T CA -0.350 61.798 62.100 0.079 0.000 1.066 114 T CB 0.266 69.183 68.868 0.081 0.000 0.891 114 T HN 0.435 nan 8.240 nan 0.000 0.516 115 V N 0.466 120.430 119.914 0.082 0.000 3.114 115 V HA 0.725 4.845 4.120 0.001 0.000 0.308 115 V C -1.353 174.827 176.094 0.143 0.000 1.168 115 V CA -1.276 61.079 62.300 0.092 0.000 1.015 115 V CB 2.671 34.539 31.823 0.075 0.000 1.050 115 V HN 0.493 nan 8.190 nan 0.000 0.433 116 D N 2.317 122.851 120.400 0.224 0.000 2.192 116 D HA 0.670 5.310 4.640 0.001 0.000 0.246 116 D C -0.679 175.755 176.300 0.223 0.000 1.042 116 D CA -0.019 54.124 54.000 0.238 0.000 0.847 116 D CB 2.339 43.335 40.800 0.326 0.000 1.186 116 D HN 0.603 nan 8.370 nan 0.000 0.461 117 L N 2.683 123.999 121.223 0.155 0.000 2.307 117 L HA 0.574 4.915 4.340 0.001 0.000 0.284 117 L C -0.086 176.860 176.870 0.126 0.000 1.023 117 L CA -0.722 54.200 54.840 0.137 0.000 0.810 117 L CB 0.880 42.996 42.059 0.095 0.000 1.231 117 L HN 0.165 nan 8.230 nan 0.000 0.423 118 L N 1.219 122.529 121.223 0.145 0.000 2.409 118 L HA 0.832 5.172 4.340 0.001 0.000 0.255 118 L C -1.215 175.723 176.870 0.113 0.000 1.027 118 L CA -0.859 54.051 54.840 0.117 0.000 0.834 118 L CB 2.364 44.497 42.059 0.123 0.000 1.426 118 L HN 0.645 nan 8.230 nan 0.000 0.411 119 E N -0.438 119.810 120.200 0.080 0.000 2.390 119 E HA 0.647 4.998 4.350 0.001 0.000 0.277 119 E C 0.104 176.732 176.600 0.046 0.000 0.939 119 E CA -0.546 55.900 56.400 0.076 0.000 0.769 119 E CB 2.009 31.752 29.700 0.071 0.000 1.251 119 E HN 1.024 nan 8.360 nan 0.000 0.450 120 G N 2.467 111.294 108.800 0.046 0.000 2.651 120 G HA2 -0.464 3.496 3.960 0.001 0.000 0.315 120 G HA3 -0.464 3.496 3.960 0.001 0.000 0.315 120 G C 0.649 175.534 174.900 -0.024 0.000 1.258 120 G CA 0.940 46.044 45.100 0.007 0.000 1.002 120 G HN 0.765 nan 8.290 nan 0.000 0.551 121 D N 0.974 121.356 120.400 -0.031 0.000 2.221 121 D HA -0.019 4.622 4.640 0.001 0.000 0.204 121 D C 2.455 178.731 176.300 -0.040 0.000 0.982 121 D CA 1.756 55.730 54.000 -0.043 0.000 0.857 121 D CB -0.293 40.481 40.800 -0.043 0.000 0.934 121 D HN 0.689 nan 8.370 nan 0.000 0.475 122 E N -0.443 119.740 120.200 -0.028 0.000 2.160 122 E HA -0.155 4.196 4.350 0.001 0.000 0.195 122 E C 2.225 178.804 176.600 -0.035 0.000 0.991 122 E CA 0.615 56.990 56.400 -0.041 0.000 0.810 122 E CB 0.029 29.715 29.700 -0.023 0.000 0.742 122 E HN 0.444 nan 8.360 nan 0.000 0.466 123 I N 1.377 121.966 120.570 0.031 0.000 2.233 123 I HA -0.258 3.912 4.170 0.001 0.000 0.243 123 I C 1.791 177.986 176.117 0.130 0.000 1.093 123 I CA 1.252 62.643 61.300 0.152 0.000 1.380 123 I CB -0.355 37.705 38.000 0.100 0.000 1.067 123 I HN 0.083 nan 8.210 nan 0.000 0.413 124 N N 0.824 119.535 118.700 0.019 0.000 2.166 124 N HA -0.179 4.561 4.740 0.001 0.000 0.186 124 N C 1.729 177.228 175.510 -0.018 0.000 1.019 124 N CA 0.991 54.042 53.050 0.003 0.000 0.856 124 N CB -0.064 38.394 38.487 -0.049 0.000 0.993 124 N HN 0.342 nan 8.380 nan 0.000 0.426 125 K N 0.841 121.204 120.400 -0.062 0.000 2.025 125 K HA -0.089 4.231 4.320 0.001 0.000 0.207 125 K C 2.186 178.676 176.600 -0.183 0.000 1.049 125 K CA 0.785 57.009 56.287 -0.105 0.000 0.933 125 K CB -0.093 32.342 32.500 -0.109 0.000 0.714 125 K HN 0.114 nan 8.250 nan 0.000 0.438 126 R N 0.036 120.355 120.500 -0.302 0.000 2.081 126 R HA -0.103 4.237 4.340 0.001 0.000 0.235 126 R C 0.067 175.942 176.300 -0.708 0.000 1.131 126 R CA 1.068 56.774 56.100 -0.657 0.000 0.960 126 R CB 0.238 29.844 30.300 -1.157 0.000 0.856 126 R HN 0.171 nan 8.270 nan 0.000 0.436 127 W N 1.705 122.937 121.300 -0.114 0.000 2.453 127 W HA 0.359 5.020 4.660 0.001 0.000 0.298 127 W C -2.536 173.962 176.519 -0.035 0.000 0.983 127 W CA -2.804 54.491 57.345 -0.083 0.000 1.600 127 W CB 0.933 30.302 29.460 -0.152 0.000 1.430 127 W HN -0.036 nan 8.180 nan 0.000 0.422 128 P HA 0.063 nan 4.420 nan 0.000 0.264 128 P C 1.033 178.322 177.300 -0.018 0.000 1.183 128 P CA 1.822 64.929 63.100 0.013 0.000 0.763 128 P CB 0.785 32.459 31.700 -0.042 0.000 0.807 129 G N 2.145 110.916 108.800 -0.049 0.000 2.259 129 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 129 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 129 G C 0.032 175.041 174.900 0.182 0.000 1.001 129 G CA -0.428 44.599 45.100 -0.121 0.000 0.627 129 G HN 0.479 nan 8.290 nan 0.000 0.501 130 I N 2.546 123.236 120.570 0.201 0.000 2.359 130 I HA 0.511 4.681 4.170 0.001 0.000 0.294 130 I C 0.282 176.408 176.117 0.016 0.000 0.987 130 I CA 0.020 61.415 61.300 0.159 0.000 1.225 130 I CB 1.865 39.967 38.000 0.169 0.000 1.366 130 I HN 0.229 nan 8.210 nan 0.000 0.466 131 T N 3.632 118.153 114.554 -0.056 0.000 3.068 131 T HA 0.534 4.884 4.350 0.001 0.000 0.364 131 T C -0.461 174.099 174.700 -0.234 0.000 1.161 131 T CA -0.703 61.309 62.100 -0.146 0.000 1.155 131 T CB 0.454 69.226 68.868 -0.159 0.000 1.060 131 T HN 0.337 nan 8.240 nan 0.000 0.513 132 V N 0.576 120.310 119.914 -0.300 0.000 2.713 132 V HA 0.815 4.935 4.120 0.001 0.000 0.307 132 V C -2.687 173.137 176.094 -0.450 0.000 1.052 132 V CA -2.903 59.110 62.300 -0.479 0.000 0.967 132 V CB 0.791 32.194 31.823 -0.700 0.000 1.019 132 V HN 0.468 nan 8.190 nan 0.000 0.459 133 P HA 0.177 nan 4.420 nan 0.000 0.269 133 P C 0.615 177.803 177.300 -0.187 0.000 1.217 133 P CA -0.084 62.801 63.100 -0.359 0.000 0.783 133 P CB 0.449 31.939 31.700 -0.351 0.000 0.898 134 E N 0.827 120.978 120.200 -0.081 0.000 2.338 134 E HA -0.173 4.178 4.350 0.001 0.000 0.197 134 E C 0.908 177.538 176.600 0.050 0.000 1.007 134 E CA 1.099 57.486 56.400 -0.022 0.000 0.849 134 E CB -0.408 29.279 29.700 -0.022 0.000 0.774 134 E HN 0.597 nan 8.360 nan 0.000 0.506 135 N N -0.705 118.063 118.700 0.114 0.000 2.322 135 N HA -0.069 4.671 4.740 0.001 0.000 0.194 135 N C -0.253 175.432 175.510 0.291 0.000 1.126 135 N CA -0.076 53.077 53.050 0.171 0.000 0.845 135 N CB 0.102 38.682 38.487 0.157 0.000 0.976 135 N HN -0.095 nan 8.380 nan 0.000 0.475 136 Y N 1.463 121.766 120.300 0.006 0.000 2.307 136 Y HA 0.312 4.862 4.550 0.001 0.000 0.324 136 Y C 0.406 176.321 175.900 0.025 0.000 1.238 136 Y CA -1.549 56.561 58.100 0.017 0.000 1.280 136 Y CB 0.622 39.049 38.460 -0.055 0.000 1.248 136 Y HN 0.236 nan 8.280 nan 0.000 0.508 137 N N 0.713 119.511 118.700 0.164 0.000 2.545 137 N HA 0.848 5.588 4.740 0.001 0.000 0.289 137 N C -1.719 173.908 175.510 0.195 0.000 1.279 137 N CA -0.954 52.181 53.050 0.142 0.000 0.824 137 N CB 1.864 40.407 38.487 0.095 0.000 1.395 137 N HN 0.607 nan 8.380 nan 0.000 0.526 138 A N -0.539 122.396 122.820 0.191 0.000 2.594 138 A HA 0.723 5.044 4.320 0.001 0.000 0.295 138 A C -1.575 176.129 177.584 0.200 0.000 1.071 138 A CA -0.785 51.400 52.037 0.247 0.000 0.685 138 A CB 1.098 20.288 19.000 0.316 0.000 1.285 138 A HN 0.812 nan 8.150 nan 0.000 0.405 139 I N 0.780 121.462 120.570 0.187 0.000 2.533 139 I HA 0.741 4.912 4.170 0.001 0.000 0.290 139 I C -1.952 174.305 176.117 0.234 0.000 1.056 139 I CA -0.884 60.518 61.300 0.170 0.000 1.057 139 I CB 1.389 39.431 38.000 0.071 0.000 1.240 139 I HN 0.662 nan 8.210 nan 0.000 0.423 140 F N 7.110 127.134 119.950 0.123 0.000 2.482 140 F HA 0.508 5.036 4.527 0.001 0.000 0.331 140 F C -0.700 175.167 175.800 0.113 0.000 1.115 140 F CA -0.387 57.691 58.000 0.130 0.000 0.955 140 F CB 1.513 40.693 39.000 0.299 0.000 1.136 140 F HN 0.435 nan 8.300 nan 0.000 0.452 141 E N 8.245 128.065 120.200 -0.633 0.000 2.063 141 E HA 0.221 4.571 4.350 0.001 0.000 0.265 141 E C -1.947 174.158 176.600 -0.826 0.000 0.919 141 E CA -1.868 54.232 56.400 -0.500 0.000 0.756 141 E CB 1.268 30.805 29.700 -0.272 0.000 1.120 141 E HN 0.419 nan 8.360 nan 0.000 0.414 142 P HA -0.104 nan 4.420 nan 0.000 0.223 142 P C 0.219 177.487 177.300 -0.052 0.000 1.151 142 P CA 1.073 63.972 63.100 -0.334 0.000 0.787 142 P CB 0.294 32.036 31.700 0.071 0.000 0.788 143 N N -1.127 117.585 118.700 0.020 0.000 2.353 143 N HA 0.052 4.792 4.740 0.001 0.000 0.185 143 N C 0.581 176.259 175.510 0.281 0.000 1.098 143 N CA -0.107 53.065 53.050 0.203 0.000 0.872 143 N CB 0.110 38.746 38.487 0.248 0.000 0.970 143 N HN 0.021 nan 8.380 nan 0.000 0.467 144 S N -0.800 114.923 115.700 0.039 0.000 2.661 144 S HA 0.737 5.207 4.470 0.001 0.000 0.265 144 S C 0.753 175.424 174.600 0.119 0.000 1.225 144 S CA -0.224 57.918 58.200 -0.096 0.000 0.986 144 S CB 1.419 64.422 63.200 -0.328 0.000 1.008 144 S HN 0.421 nan 8.310 nan 0.000 0.565 145 G N -0.927 107.949 108.800 0.128 0.000 2.498 145 G HA2 0.402 4.362 3.960 0.001 0.000 0.181 145 G HA3 0.402 4.362 3.960 0.001 0.000 0.181 145 G C -1.964 172.948 174.900 0.020 0.000 1.169 145 G CA -0.380 44.740 45.100 0.034 0.000 0.992 145 G HN 0.711 nan 8.290 nan 0.000 0.490 146 V N 0.998 120.790 119.914 -0.203 0.000 2.577 146 V HA 0.620 4.740 4.120 0.001 0.000 0.303 146 V C -0.362 175.459 176.094 -0.454 0.000 1.042 146 V CA -0.459 61.710 62.300 -0.218 0.000 0.872 146 V CB 1.371 33.112 31.823 -0.138 0.000 0.998 146 V HN 0.617 nan 8.190 nan 0.000 0.423 147 L N 4.199 125.172 121.223 -0.417 0.000 2.322 147 L HA 0.583 4.923 4.340 0.001 0.000 0.279 147 L C -0.885 175.519 176.870 -0.778 0.000 1.036 147 L CA -0.357 54.165 54.840 -0.529 0.000 0.807 147 L CB 1.380 43.136 42.059 -0.506 0.000 1.226 147 L HN 0.475 nan 8.230 nan 0.000 0.433 148 F N 0.780 120.523 119.950 -0.345 0.000 2.334 148 F HA 0.141 4.668 4.527 0.001 0.000 0.365 148 F C 1.493 177.069 175.800 -0.374 0.000 1.124 148 F CA -0.383 57.406 58.000 -0.352 0.000 1.166 148 F CB 0.838 39.654 39.000 -0.308 0.000 1.355 148 F HN 0.577 nan 8.300 nan 0.000 0.532 149 S N 0.681 116.122 115.700 -0.432 0.000 2.368 149 S HA -0.178 4.293 4.470 0.001 0.000 0.224 149 S C 1.611 176.016 174.600 -0.324 0.000 1.029 149 S CA 1.124 58.895 58.200 -0.714 0.000 0.988 149 S CB -0.313 62.031 63.200 -1.428 0.000 0.838 149 S HN 0.660 nan 8.310 nan 0.000 0.462 150 E N 1.860 121.935 120.200 -0.209 0.000 2.077 150 E HA -0.107 4.243 4.350 0.001 0.000 0.193 150 E C 1.900 178.402 176.600 -0.164 0.000 0.989 150 E CA 1.130 57.456 56.400 -0.122 0.000 0.800 150 E CB -0.285 29.378 29.700 -0.061 0.000 0.746 150 E HN 0.447 nan 8.360 nan 0.000 0.452 151 N N 0.556 119.154 118.700 -0.170 0.000 2.120 151 N HA -0.136 4.604 4.740 0.001 0.000 0.188 151 N C 1.774 177.139 175.510 -0.241 0.000 1.024 151 N CA 0.969 53.868 53.050 -0.251 0.000 0.852 151 N CB -0.644 37.751 38.487 -0.154 0.000 1.003 151 N HN 0.201 nan 8.380 nan 0.000 0.424 152 C N 0.718 119.929 119.300 -0.149 0.000 2.413 152 C HA -0.034 4.426 4.460 0.001 0.000 0.277 152 C C 2.712 177.637 174.990 -0.107 0.000 1.228 152 C CA 0.243 59.182 59.018 -0.130 0.000 1.731 152 C CB -1.103 26.667 27.740 0.050 0.000 2.042 152 C HN 0.415 nan 8.230 nan 0.000 0.468 153 I N 0.165 120.736 120.570 0.002 0.000 2.226 153 I HA -0.205 3.966 4.170 0.001 0.000 0.245 153 I C 2.849 178.940 176.117 -0.044 0.000 1.100 153 I CA 1.448 62.756 61.300 0.014 0.000 1.374 153 I CB -0.574 37.351 38.000 -0.125 0.000 1.057 153 I HN 0.325 nan 8.210 nan 0.000 0.413 154 R N 1.048 121.458 120.500 -0.150 0.000 2.083 154 R HA -0.198 4.142 4.340 0.001 0.000 0.237 154 R C 2.402 178.620 176.300 -0.136 0.000 1.137 154 R CA 1.727 57.714 56.100 -0.189 0.000 0.951 154 R CB -0.274 29.783 30.300 -0.405 0.000 0.851 154 R HN 0.369 nan 8.270 nan 0.000 0.434 155 A N -0.028 122.675 122.820 -0.195 0.000 1.877 155 A HA -0.189 4.131 4.320 0.001 0.000 0.216 155 A C 1.942 179.533 177.584 0.011 0.000 1.186 155 A CA 1.275 53.283 52.037 -0.049 0.000 0.620 155 A CB -0.843 18.081 19.000 -0.126 0.000 0.822 155 A HN 0.438 nan 8.150 nan 0.000 0.443 156 Y N -0.229 120.028 120.300 -0.072 0.000 2.224 156 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 156 Y C 2.549 178.467 175.900 0.030 0.000 1.146 156 Y CA 1.317 59.361 58.100 -0.094 0.000 1.182 156 Y CB -0.583 37.818 38.460 -0.099 0.000 0.983 156 Y HN 0.379 nan 8.280 nan 0.000 0.524 157 R N 0.576 121.181 120.500 0.175 0.000 2.066 157 R HA -0.172 4.169 4.340 0.001 0.000 0.232 157 R C 1.989 178.363 176.300 0.124 0.000 1.131 157 R CA 1.900 58.069 56.100 0.116 0.000 0.955 157 R CB -0.175 30.161 30.300 0.060 0.000 0.851 157 R HN 0.374 nan 8.270 nan 0.000 0.432 158 E N 0.365 120.642 120.200 0.128 0.000 2.077 158 E HA -0.203 4.147 4.350 0.001 0.000 0.193 158 E C 2.091 178.787 176.600 0.160 0.000 0.989 158 E CA 1.494 57.980 56.400 0.143 0.000 0.800 158 E CB -0.088 29.724 29.700 0.186 0.000 0.746 158 E HN 0.359 nan 8.360 nan 0.000 0.452 159 L N 0.411 121.755 121.223 0.202 0.000 2.056 159 L HA -0.133 4.207 4.340 0.001 0.000 0.207 159 L C 2.560 179.577 176.870 0.245 0.000 1.078 159 L CA 0.920 55.911 54.840 0.253 0.000 0.749 159 L CB -0.413 41.867 42.059 0.367 0.000 0.901 159 L HN 0.137 nan 8.230 nan 0.000 0.433 160 A N -0.042 122.930 122.820 0.254 0.000 1.877 160 A HA -0.206 4.114 4.320 0.001 0.000 0.216 160 A C 2.188 179.830 177.584 0.097 0.000 1.186 160 A CA 1.564 53.698 52.037 0.162 0.000 0.620 160 A CB -0.435 18.648 19.000 0.139 0.000 0.822 160 A HN 0.428 nan 8.150 nan 0.000 0.443 161 E N -0.243 120.013 120.200 0.093 0.000 2.110 161 E HA -0.128 4.222 4.350 0.001 0.000 0.193 161 E C 2.257 178.900 176.600 0.071 0.000 0.988 161 E CA 0.865 57.306 56.400 0.070 0.000 0.804 161 E CB -0.298 29.441 29.700 0.064 0.000 0.745 161 E HN 0.618 nan 8.360 nan 0.000 0.458 162 A N 1.455 124.326 122.820 0.085 0.000 1.978 162 A HA -0.155 4.166 4.320 0.001 0.000 0.220 162 A C 1.919 179.540 177.584 0.062 0.000 1.170 162 A CA 1.075 53.157 52.037 0.075 0.000 0.636 162 A CB -0.172 18.882 19.000 0.090 0.000 0.810 162 A HN 0.021 nan 8.150 nan 0.000 0.448 163 R N -1.474 119.063 120.500 0.062 0.000 2.317 163 R HA 0.177 4.518 4.340 0.001 0.000 0.208 163 R C 1.190 177.511 176.300 0.035 0.000 0.914 163 R CA 0.799 56.923 56.100 0.040 0.000 1.060 163 R CB -0.112 30.201 30.300 0.022 0.000 1.015 163 R HN 0.800 nan 8.270 nan 0.000 0.498 164 G N 0.048 108.876 108.800 0.046 0.000 2.184 164 G HA2 -0.247 3.714 3.960 0.001 0.000 0.206 164 G HA3 -0.247 3.714 3.960 0.001 0.000 0.206 164 G C 0.298 175.238 174.900 0.068 0.000 0.995 164 G CA -0.095 45.037 45.100 0.053 0.000 0.651 164 G HN 0.503 nan 8.290 nan 0.000 0.511 165 A N 0.704 123.555 122.820 0.051 0.000 2.511 165 A HA 0.528 4.849 4.320 0.001 0.000 0.242 165 A C 0.529 178.130 177.584 0.029 0.000 1.069 165 A CA 0.531 52.588 52.037 0.034 0.000 0.763 165 A CB 0.356 19.362 19.000 0.010 0.000 1.001 165 A HN 0.187 nan 8.150 nan 0.000 0.498 166 K N 1.765 122.166 120.400 0.001 0.000 2.185 166 K HA 0.497 4.817 4.320 0.001 0.000 0.269 166 K C -1.055 175.466 176.600 -0.130 0.000 0.987 166 K CA -0.432 55.838 56.287 -0.029 0.000 0.865 166 K CB 1.741 34.263 32.500 0.037 0.000 1.090 166 K HN 0.363 nan 8.250 nan 0.000 0.450 167 V N 4.274 124.135 119.914 -0.088 0.000 2.409 167 V HA 0.275 4.395 4.120 0.001 0.000 0.291 167 V C -0.627 175.398 176.094 -0.114 0.000 1.020 167 V CA -1.016 61.219 62.300 -0.109 0.000 0.848 167 V CB 1.511 33.300 31.823 -0.057 0.000 0.990 167 V HN 0.497 nan 8.190 nan 0.000 0.430 168 L N 6.596 127.718 121.223 -0.167 0.000 2.276 168 L HA 0.665 5.006 4.340 0.001 0.000 0.286 168 L C 0.560 177.345 176.870 -0.142 0.000 1.024 168 L CA 0.385 55.135 54.840 -0.150 0.000 0.826 168 L CB 1.433 43.353 42.059 -0.231 0.000 1.211 168 L HN 0.867 nan 8.230 nan 0.000 0.422 169 T N 0.130 114.615 114.554 -0.116 0.000 2.912 169 T HA 0.361 4.711 4.350 0.001 0.000 0.280 169 T C 0.325 174.927 174.700 -0.163 0.000 0.989 169 T CA -0.319 61.659 62.100 -0.203 0.000 0.995 169 T CB 0.582 69.296 68.868 -0.257 0.000 1.077 169 T HN 0.643 nan 8.240 nan 0.000 0.531 170 H N -1.310 117.675 119.070 -0.141 0.000 2.713 170 H HA -0.124 4.433 4.556 0.001 0.000 0.311 170 H C -0.480 174.723 175.328 -0.209 0.000 1.175 170 H CA 1.148 57.079 56.048 -0.195 0.000 1.143 170 H CB -2.404 27.296 29.762 -0.104 0.000 1.434 170 H HN 0.735 nan 8.280 nan 0.000 0.418 171 T N 1.020 115.466 114.554 -0.181 0.000 2.930 171 T HA 0.271 4.621 4.350 0.001 0.000 0.313 171 T C 0.529 175.089 174.700 -0.234 0.000 1.019 171 T CA -0.708 61.295 62.100 -0.161 0.000 1.004 171 T CB 1.700 70.500 68.868 -0.114 0.000 0.987 171 T HN 0.270 nan 8.240 nan 0.000 0.456 172 R N 3.542 123.896 120.500 -0.244 0.000 2.196 172 R HA 0.450 4.790 4.340 0.001 0.000 0.340 172 R C -0.535 175.642 176.300 -0.204 0.000 1.043 172 R CA -0.372 55.562 56.100 -0.277 0.000 0.883 172 R CB 0.321 30.446 30.300 -0.292 0.000 1.078 172 R HN 0.383 nan 8.270 nan 0.000 0.462 173 V N 5.651 125.441 119.914 -0.207 0.000 2.508 173 V HA 0.017 4.137 4.120 0.001 0.000 0.281 173 V C 0.741 176.669 176.094 -0.277 0.000 1.041 173 V CA 0.442 62.589 62.300 -0.255 0.000 1.016 173 V CB 1.307 32.956 31.823 -0.291 0.000 0.984 173 V HN 0.899 nan 8.190 nan 0.000 0.478 174 E N 2.253 122.281 120.200 -0.287 0.000 2.413 174 E HA 0.191 4.541 4.350 0.001 0.000 0.203 174 E C -0.150 176.315 176.600 -0.225 0.000 0.957 174 E CA 0.040 56.330 56.400 -0.183 0.000 0.950 174 E CB 0.718 30.352 29.700 -0.111 0.000 0.957 174 E HN 0.706 nan 8.360 nan 0.000 0.497 175 D N -0.993 119.146 120.400 -0.435 0.000 2.623 175 D HA 0.319 4.959 4.640 0.001 0.000 0.241 175 D C -1.758 174.199 176.300 -0.571 0.000 1.241 175 D CA -0.619 53.170 54.000 -0.352 0.000 0.788 175 D CB 1.357 42.099 40.800 -0.096 0.000 1.413 175 D HN -0.187 nan 8.370 nan 0.000 0.429 176 F N 0.632 120.582 119.950 0.001 0.000 2.551 176 F HA 0.391 4.918 4.527 0.001 0.000 0.316 176 F C -0.106 175.675 175.800 -0.032 0.000 1.089 176 F CA -0.910 57.081 58.000 -0.015 0.000 0.915 176 F CB 1.941 40.928 39.000 -0.021 0.000 1.186 176 F HN -0.029 nan 8.300 nan 0.000 0.456 177 D N 3.050 123.525 120.400 0.125 0.000 2.462 177 D HA 0.392 5.033 4.640 0.001 0.000 0.245 177 D C -1.188 175.108 176.300 -0.007 0.000 1.122 177 D CA -0.250 53.776 54.000 0.044 0.000 0.864 177 D CB 0.767 41.582 40.800 0.025 0.000 1.098 177 D HN 0.219 nan 8.370 nan 0.000 0.541 178 I N 2.442 122.951 120.570 -0.102 0.000 2.377 178 I HA 0.398 4.568 4.170 0.001 0.000 0.293 178 I C 0.400 176.417 176.117 -0.167 0.000 0.987 178 I CA -0.636 60.524 61.300 -0.233 0.000 1.185 178 I CB 1.034 38.639 38.000 -0.658 0.000 1.341 178 I HN 0.227 nan 8.210 nan 0.000 0.455 179 S N 6.869 122.518 115.700 -0.087 0.000 2.689 179 S HA 0.520 4.991 4.470 0.001 0.000 0.306 179 S C -1.857 172.750 174.600 0.012 0.000 1.104 179 S CA -1.054 57.136 58.200 -0.017 0.000 0.973 179 S CB 1.943 65.145 63.200 0.004 0.000 1.121 179 S HN 0.384 nan 8.310 nan 0.000 0.523 180 P HA -0.070 nan 4.420 nan 0.000 0.222 180 P C 0.259 177.581 177.300 0.037 0.000 1.147 180 P CA 1.123 64.254 63.100 0.050 0.000 0.790 180 P CB -0.022 31.703 31.700 0.041 0.000 0.780 181 D N -2.586 117.832 120.400 0.030 0.000 2.513 181 D HA 0.115 4.755 4.640 0.001 0.000 0.222 181 D C -0.074 176.253 176.300 0.045 0.000 1.210 181 D CA -0.275 53.745 54.000 0.034 0.000 0.825 181 D CB -0.174 40.642 40.800 0.027 0.000 1.037 181 D HN 0.111 nan 8.370 nan 0.000 0.506 182 S N -0.900 114.823 115.700 0.039 0.000 2.567 182 S HA 0.629 5.099 4.470 0.001 0.000 0.270 182 S C -0.865 173.754 174.600 0.031 0.000 1.152 182 S CA -0.540 57.696 58.200 0.059 0.000 0.835 182 S CB 1.647 64.892 63.200 0.075 0.000 1.115 182 S HN 0.510 nan 8.310 nan 0.000 0.459 183 V N -1.188 118.756 119.914 0.049 0.000 2.914 183 V HA 0.944 5.064 4.120 0.001 0.000 0.314 183 V C -0.806 175.332 176.094 0.074 0.000 1.084 183 V CA -0.774 61.549 62.300 0.037 0.000 0.963 183 V CB 1.606 33.448 31.823 0.031 0.000 1.025 183 V HN 1.282 nan 8.190 nan 0.000 0.432 184 K N 3.009 123.456 120.400 0.078 0.000 2.525 184 K HA 0.744 5.064 4.320 0.001 0.000 0.254 184 K C -1.418 175.227 176.600 0.075 0.000 0.934 184 K CA -0.787 55.549 56.287 0.082 0.000 0.802 184 K CB 2.318 34.850 32.500 0.054 0.000 1.295 184 K HN 1.025 nan 8.250 nan 0.000 0.433 185 I N -0.545 120.065 120.570 0.068 0.000 2.740 185 I HA 0.576 4.746 4.170 0.001 0.000 0.303 185 I C -0.727 175.382 176.117 -0.014 0.000 1.044 185 I CA -0.777 60.514 61.300 -0.016 0.000 1.064 185 I CB 2.145 40.126 38.000 -0.031 0.000 1.249 185 I HN 0.373 nan 8.210 nan 0.000 0.433 186 E N 3.370 123.519 120.200 -0.086 0.000 2.171 186 E HA 0.510 4.860 4.350 0.001 0.000 0.271 186 E C -0.689 175.873 176.600 -0.063 0.000 0.916 186 E CA -0.269 56.087 56.400 -0.073 0.000 0.774 186 E CB 2.359 32.009 29.700 -0.083 0.000 1.128 186 E HN 0.867 nan 8.360 nan 0.000 0.403 187 T N -2.079 112.457 114.554 -0.031 0.000 2.883 187 T HA 0.580 4.930 4.350 0.001 0.000 0.296 187 T C 1.028 175.715 174.700 -0.022 0.000 1.117 187 T CA -0.162 61.933 62.100 -0.008 0.000 1.006 187 T CB 1.629 70.551 68.868 0.091 0.000 1.191 187 T HN 0.231 nan 8.240 nan 0.000 0.508 188 A N 1.414 124.222 122.820 -0.019 0.000 1.903 188 A HA -0.143 4.177 4.320 0.001 0.000 0.219 188 A C 1.964 179.538 177.584 -0.016 0.000 1.191 188 A CA 2.171 54.195 52.037 -0.022 0.000 0.638 188 A CB -1.351 17.637 19.000 -0.020 0.000 0.823 188 A HN 0.928 nan 8.150 nan 0.000 0.451 189 N N -1.589 117.114 118.700 0.005 0.000 2.373 189 N HA 0.338 5.079 4.740 0.001 0.000 0.181 189 N C 0.511 176.000 175.510 -0.034 0.000 1.082 189 N CA 0.269 53.322 53.050 0.006 0.000 0.885 189 N CB 0.461 38.974 38.487 0.042 0.000 0.977 189 N HN 0.555 nan 8.380 nan 0.000 0.462 190 G N 0.052 108.797 108.800 -0.091 0.000 2.338 190 G HA2 0.236 4.197 3.960 0.001 0.000 0.295 190 G HA3 0.236 4.197 3.960 0.001 0.000 0.295 190 G C -1.462 173.170 174.900 -0.447 0.000 1.461 190 G CA -0.693 44.245 45.100 -0.270 0.000 0.817 190 G HN 0.041 nan 8.290 nan 0.000 0.556 191 S N -0.920 114.486 115.700 -0.490 0.000 2.608 191 S HA 0.860 5.331 4.470 0.001 0.000 0.291 191 S C -1.187 173.025 174.600 -0.647 0.000 1.146 191 S CA -0.666 57.291 58.200 -0.405 0.000 1.043 191 S CB 1.533 64.626 63.200 -0.178 0.000 1.037 191 S HN 0.673 nan 8.310 nan 0.000 0.520 192 Y N 0.238 120.564 120.300 0.044 0.000 2.442 192 Y HA 0.593 5.143 4.550 0.001 0.000 0.344 192 Y C 0.575 176.530 175.900 0.092 0.000 0.976 192 Y CA -0.745 57.416 58.100 0.101 0.000 1.040 192 Y CB 2.352 40.863 38.460 0.084 0.000 1.228 192 Y HN 0.954 nan 8.280 nan 0.000 0.451 193 T N -0.389 114.332 114.554 0.279 0.000 2.932 193 T HA 1.005 5.355 4.350 0.001 0.000 0.289 193 T C -0.512 174.265 174.700 0.128 0.000 1.039 193 T CA -0.621 61.606 62.100 0.212 0.000 1.024 193 T CB 2.079 71.098 68.868 0.251 0.000 1.090 193 T HN 1.015 nan 8.240 nan 0.000 0.496 194 A N 0.917 123.777 122.820 0.067 0.000 2.581 194 A HA 0.651 4.971 4.320 0.001 0.000 0.290 194 A C 0.035 177.657 177.584 0.064 0.000 1.119 194 A CA -0.687 51.301 52.037 -0.083 0.000 0.670 194 A CB 0.734 19.714 19.000 -0.033 0.000 1.280 194 A HN 0.694 nan 8.150 nan 0.000 0.425 195 D N 0.363 120.797 120.400 0.056 0.000 2.194 195 D HA 0.086 4.726 4.640 0.001 0.000 0.204 195 D C 0.052 176.380 176.300 0.047 0.000 0.964 195 D CA 1.415 55.468 54.000 0.089 0.000 0.846 195 D CB 0.229 41.082 40.800 0.089 0.000 0.962 195 D HN 0.346 nan 8.370 nan 0.000 0.490 196 K N 0.068 120.483 120.400 0.026 0.000 2.477 196 K HA 0.477 4.797 4.320 0.001 0.000 0.255 196 K C -1.175 175.429 176.600 0.008 0.000 0.952 196 K CA -0.919 55.378 56.287 0.016 0.000 0.826 196 K CB 2.910 35.417 32.500 0.012 0.000 1.331 196 K HN -0.092 nan 8.250 nan 0.000 0.437 197 L N 2.299 123.525 121.223 0.006 0.000 2.385 197 L HA 0.568 4.908 4.340 0.001 0.000 0.273 197 L C -1.261 175.610 176.870 0.001 0.000 0.990 197 L CA -0.488 54.357 54.840 0.008 0.000 0.821 197 L CB 1.351 43.419 42.059 0.014 0.000 1.279 197 L HN 0.589 nan 8.230 nan 0.000 0.412 198 I N 5.324 125.893 120.570 -0.001 0.000 2.404 198 I HA 0.490 4.661 4.170 0.001 0.000 0.293 198 I C -0.839 175.285 176.117 0.011 0.000 0.992 198 I CA -0.899 60.401 61.300 -0.000 0.000 1.149 198 I CB 1.937 39.930 38.000 -0.011 0.000 1.315 198 I HN 0.256 nan 8.210 nan 0.000 0.446 199 V N 5.055 124.974 119.914 0.008 0.000 2.378 199 V HA 0.390 4.510 4.120 0.001 0.000 0.288 199 V C -0.159 175.968 176.094 0.055 0.000 1.016 199 V CA -0.359 61.951 62.300 0.018 0.000 0.840 199 V CB 1.499 33.281 31.823 -0.069 0.000 0.994 199 V HN 0.869 nan 8.190 nan 0.000 0.431 200 S N 3.814 119.567 115.700 0.088 0.000 2.486 200 S HA 0.415 4.885 4.470 0.001 0.000 0.144 200 S C -0.068 174.630 174.600 0.163 0.000 1.542 200 S CA -0.589 57.685 58.200 0.123 0.000 1.262 200 S CB 0.340 63.591 63.200 0.085 0.000 1.462 200 S HN 0.572 nan 8.310 nan 0.000 0.381 201 M N 2.016 121.737 119.600 0.202 0.000 2.453 201 M HA 0.303 4.783 4.480 0.001 0.000 0.239 201 M C 1.531 178.069 176.300 0.397 0.000 1.151 201 M CA 0.417 55.878 55.300 0.268 0.000 0.989 201 M CB -0.265 32.500 32.600 0.275 0.000 1.548 201 M HN 0.902 nan 8.290 nan 0.000 0.479 202 G N 1.647 110.648 108.800 0.336 0.000 2.611 202 G HA2 -0.409 3.551 3.960 0.001 0.000 0.301 202 G HA3 -0.409 3.551 3.960 0.001 0.000 0.301 202 G C 0.852 175.941 174.900 0.315 0.000 1.233 202 G CA 0.469 45.783 45.100 0.357 0.000 0.993 202 G HN 0.496 nan 8.290 nan 0.000 0.553 203 A N -1.294 121.683 122.820 0.261 0.000 2.070 203 A HA 0.048 4.369 4.320 0.001 0.000 0.220 203 A C 2.050 179.606 177.584 -0.046 0.000 1.159 203 A CA 2.065 54.099 52.037 -0.005 0.000 0.656 203 A CB -0.487 18.348 19.000 -0.275 0.000 0.800 203 A HN 0.702 nan 8.150 nan 0.000 0.453 204 W N 0.107 121.482 121.300 0.125 0.000 2.937 204 W HA -0.013 4.647 4.660 0.001 0.000 0.245 204 W C 1.408 177.986 176.519 0.099 0.000 1.306 204 W CA 0.459 57.870 57.345 0.110 0.000 1.470 204 W CB -0.665 28.868 29.460 0.121 0.000 1.132 204 W HN 0.586 nan 8.180 nan 0.000 0.675 205 N N 0.664 119.531 118.700 0.278 0.000 2.205 205 N HA -0.193 4.548 4.740 0.001 0.000 0.186 205 N C 1.991 177.570 175.510 0.116 0.000 1.015 205 N CA 2.083 55.237 53.050 0.175 0.000 0.862 205 N CB -0.246 38.319 38.487 0.131 0.000 0.986 205 N HN -0.055 nan 8.380 nan 0.000 0.429 206 S N 0.358 116.108 115.700 0.083 0.000 2.447 206 S HA -0.041 4.429 4.470 0.001 0.000 0.233 206 S C 1.526 176.154 174.600 0.047 0.000 1.006 206 S CA 0.810 59.032 58.200 0.036 0.000 0.957 206 S CB 0.056 63.246 63.200 -0.015 0.000 0.773 206 S HN 0.270 nan 8.310 nan 0.000 0.507 207 K N -0.457 119.998 120.400 0.091 0.000 2.313 207 K HA 0.320 4.640 4.320 0.001 0.000 0.197 207 K C 0.648 177.333 176.600 0.141 0.000 1.061 207 K CA 0.055 56.407 56.287 0.108 0.000 0.980 207 K CB 0.179 32.770 32.500 0.150 0.000 0.888 207 K HN 0.233 nan 8.250 nan 0.000 0.502 208 L N 0.645 121.976 121.223 0.179 0.000 2.766 208 L HA 0.202 4.542 4.340 0.001 0.000 0.242 208 L C 1.466 178.445 176.870 0.182 0.000 1.136 208 L CA 0.694 55.661 54.840 0.212 0.000 0.933 208 L CB -0.159 42.069 42.059 0.282 0.000 1.241 208 L HN 0.082 nan 8.230 nan 0.000 0.522 209 L N -0.059 121.231 121.223 0.112 0.000 2.376 209 L HA -0.127 4.213 4.340 0.001 0.000 0.219 209 L C 2.425 179.331 176.870 0.060 0.000 1.133 209 L CA 1.047 55.917 54.840 0.051 0.000 0.816 209 L CB -0.257 41.814 42.059 0.020 0.000 0.933 209 L HN 0.366 nan 8.230 nan 0.000 0.449 210 S N -0.841 114.908 115.700 0.082 0.000 2.419 210 S HA -0.133 4.337 4.470 0.001 0.000 0.233 210 S C 1.787 176.456 174.600 0.114 0.000 1.016 210 S CA 0.577 58.827 58.200 0.084 0.000 0.974 210 S CB -0.202 63.043 63.200 0.075 0.000 0.786 210 S HN 0.299 nan 8.310 nan 0.000 0.492 211 K N 1.078 121.575 120.400 0.161 0.000 2.442 211 K HA 0.218 4.538 4.320 0.001 0.000 0.198 211 K C 1.044 177.768 176.600 0.207 0.000 1.042 211 K CA 0.457 56.883 56.287 0.232 0.000 0.958 211 K CB -0.396 32.342 32.500 0.395 0.000 0.766 211 K HN 0.476 nan 8.250 nan 0.000 0.474 212 L N 0.535 121.821 121.223 0.105 0.000 2.910 212 L HA 0.184 4.524 4.340 0.001 0.000 0.252 212 L C 0.371 177.388 176.870 0.245 0.000 1.195 212 L CA -0.156 54.744 54.840 0.100 0.000 1.003 212 L CB -0.286 41.766 42.059 -0.011 0.000 1.328 212 L HN 0.279 nan 8.230 nan 0.000 0.540 213 N N 0.936 119.734 118.700 0.163 0.000 2.776 213 N HA -0.178 4.562 4.740 0.001 0.000 0.250 213 N C -0.580 174.990 175.510 0.101 0.000 1.112 213 N CA 0.182 53.319 53.050 0.146 0.000 0.733 213 N CB -0.600 37.998 38.487 0.185 0.000 1.097 213 N HN 0.284 nan 8.380 nan 0.000 0.558 214 L N 0.729 121.985 121.223 0.055 0.000 2.334 214 L HA 0.428 4.768 4.340 0.001 0.000 0.276 214 L C -0.149 176.719 176.870 -0.003 0.000 1.014 214 L CA -0.690 54.137 54.840 -0.021 0.000 0.815 214 L CB 1.719 43.725 42.059 -0.088 0.000 1.268 214 L HN 0.046 nan 8.230 nan 0.000 0.428 215 D N 3.640 124.031 120.400 -0.015 0.000 2.420 215 D HA 0.512 5.152 4.640 0.001 0.000 0.255 215 D C -1.062 175.231 176.300 -0.012 0.000 1.185 215 D CA -0.101 53.897 54.000 -0.003 0.000 0.904 215 D CB 0.659 41.460 40.800 0.003 0.000 1.102 215 D HN 0.275 nan 8.370 nan 0.000 0.534 216 I N 3.879 124.443 120.570 -0.010 0.000 2.447 216 I HA 0.360 4.531 4.170 0.001 0.000 0.287 216 I C -2.144 173.972 176.117 -0.001 0.000 1.023 216 I CA -2.316 58.977 61.300 -0.011 0.000 1.083 216 I CB 2.151 40.139 38.000 -0.021 0.000 1.245 216 I HN 0.174 nan 8.210 nan 0.000 0.434 217 P HA 0.286 nan 4.420 nan 0.000 0.266 217 P C -1.105 176.201 177.300 0.011 0.000 1.215 217 P CA 0.186 63.289 63.100 0.005 0.000 0.763 217 P CB 0.367 32.072 31.700 0.008 0.000 0.806 218 L N 3.129 124.356 121.223 0.007 0.000 2.476 218 L HA 0.403 4.743 4.340 0.001 0.000 0.269 218 L C -0.317 176.549 176.870 -0.006 0.000 0.965 218 L CA -0.757 54.093 54.840 0.016 0.000 0.845 218 L CB 2.475 44.544 42.059 0.018 0.000 1.259 218 L HN 0.192 nan 8.230 nan 0.000 0.403 219 Q N 5.275 125.082 119.800 0.012 0.000 2.341 219 Q HA 0.510 4.850 4.340 0.001 0.000 0.268 219 Q C -2.671 173.261 176.000 -0.114 0.000 1.013 219 Q CA -1.815 53.931 55.803 -0.097 0.000 0.798 219 Q CB 2.230 30.897 28.738 -0.118 0.000 1.253 219 Q HN 0.146 nan 8.270 nan 0.000 0.457 220 P HA 0.185 nan 4.420 nan 0.000 0.275 220 P C -1.399 175.681 177.300 -0.366 0.000 1.227 220 P CA 0.071 63.075 63.100 -0.160 0.000 0.781 220 P CB 0.443 32.023 31.700 -0.200 0.000 0.906 221 Y N 0.340 120.564 120.300 -0.128 0.000 2.462 221 Y HA 0.446 4.996 4.550 0.000 0.000 0.346 221 Y C 0.858 176.590 175.900 -0.279 0.000 0.976 221 Y CA -0.986 56.976 58.100 -0.230 0.000 1.044 221 Y CB 2.123 40.418 38.460 -0.275 0.000 1.230 221 Y HN 0.171 nan 8.280 nan 0.000 0.455 222 R N 2.906 123.300 120.500 -0.177 0.000 2.267 222 R HA 0.271 4.612 4.340 0.001 0.000 0.319 222 R C -1.207 174.916 176.300 -0.295 0.000 1.067 222 R CA -0.256 55.717 56.100 -0.211 0.000 0.936 222 R CB 0.428 30.597 30.300 -0.218 0.000 1.006 222 R HN 0.605 nan 8.270 nan 0.000 0.452 223 Q N 4.511 124.143 119.800 -0.279 0.000 2.320 223 Q HA 0.220 4.561 4.340 0.001 0.000 0.268 223 Q C -0.577 175.355 176.000 -0.114 0.000 1.023 223 Q CA -0.640 54.960 55.803 -0.339 0.000 0.744 223 Q CB 1.948 30.241 28.738 -0.743 0.000 1.246 223 Q HN 0.592 nan 8.270 nan 0.000 0.462 224 V N -0.006 119.904 119.914 -0.007 0.000 2.834 224 V HA 0.912 5.032 4.120 0.001 0.000 0.313 224 V C 0.173 176.394 176.094 0.212 0.000 1.060 224 V CA -0.758 61.643 62.300 0.169 0.000 0.989 224 V CB 1.720 33.695 31.823 0.255 0.000 1.041 224 V HN 0.438 nan 8.190 nan 0.000 0.459 225 V N -0.307 119.749 119.914 0.238 0.000 3.007 225 V HA 1.051 5.171 4.120 0.001 0.000 0.311 225 V C 0.109 176.192 176.094 -0.017 0.000 1.120 225 V CA 0.033 62.392 62.300 0.099 0.000 0.980 225 V CB 1.261 33.075 31.823 -0.015 0.000 1.033 225 V HN 1.504 nan 8.190 nan 0.000 0.429 226 G N 1.372 110.100 108.800 -0.120 0.000 2.524 226 G HA2 0.746 4.707 3.960 0.001 0.000 0.310 226 G HA3 0.746 4.707 3.960 0.001 0.000 0.310 226 G C -1.697 172.890 174.900 -0.522 0.000 1.279 226 G CA -0.717 44.100 45.100 -0.471 0.000 0.974 226 G HN 0.621 nan 8.290 nan 0.000 0.484 227 F N 0.555 120.130 119.950 -0.625 0.000 2.427 227 F HA 0.609 5.137 4.527 0.001 0.000 0.346 227 F C -0.428 175.028 175.800 -0.575 0.000 1.120 227 F CA -0.551 57.235 58.000 -0.355 0.000 1.033 227 F CB 1.954 40.821 39.000 -0.221 0.000 1.126 227 F HN 0.214 nan 8.300 nan 0.000 0.462 228 F N 0.812 120.802 119.950 0.067 0.000 2.532 228 F HA 0.360 4.887 4.527 0.001 0.000 0.321 228 F C 0.142 175.940 175.800 -0.004 0.000 1.089 228 F CA -1.257 56.749 58.000 0.010 0.000 0.926 228 F CB 1.503 40.480 39.000 -0.039 0.000 1.168 228 F HN 0.309 nan 8.300 nan 0.000 0.459 229 E N 1.591 121.888 120.200 0.162 0.000 2.417 229 E HA 0.294 4.644 4.350 0.001 0.000 0.261 229 E C -1.025 175.610 176.600 0.059 0.000 1.000 229 E CA 0.384 56.838 56.400 0.090 0.000 0.919 229 E CB 0.446 30.185 29.700 0.064 0.000 0.955 229 E HN 0.564 nan 8.360 nan 0.000 0.455 230 S N 3.109 118.830 115.700 0.035 0.000 2.632 230 S HA 0.219 4.689 4.470 0.001 0.000 0.289 230 S C -1.151 173.503 174.600 0.091 0.000 1.115 230 S CA -0.977 57.218 58.200 -0.009 0.000 0.889 230 S CB 1.216 64.353 63.200 -0.105 0.000 1.116 230 S HN 0.609 nan 8.310 nan 0.000 0.486 231 D N 1.613 122.129 120.400 0.193 0.000 2.348 231 D HA 0.071 4.711 4.640 0.001 0.000 0.259 231 D C 0.900 177.294 176.300 0.158 0.000 1.296 231 D CA 0.102 54.205 54.000 0.173 0.000 0.931 231 D CB 0.397 41.301 40.800 0.173 0.000 1.067 231 D HN 0.349 nan 8.370 nan 0.000 0.503 232 E N 1.665 121.918 120.200 0.090 0.000 2.204 232 E HA -0.160 4.190 4.350 0.001 0.000 0.195 232 E C 1.780 178.398 176.600 0.031 0.000 0.990 232 E CA 0.709 57.150 56.400 0.067 0.000 0.821 232 E CB -0.114 29.620 29.700 0.058 0.000 0.750 232 E HN 0.607 nan 8.360 nan 0.000 0.477 233 S N 0.165 115.871 115.700 0.010 0.000 2.474 233 S HA -0.069 4.401 4.470 0.001 0.000 0.235 233 S C 1.643 176.205 174.600 -0.064 0.000 0.997 233 S CA 0.863 59.055 58.200 -0.014 0.000 0.949 233 S CB 0.092 63.284 63.200 -0.012 0.000 0.766 233 S HN 0.156 nan 8.310 nan 0.000 0.517 234 K N -1.021 119.283 120.400 -0.160 0.000 2.403 234 K HA 0.269 4.590 4.320 0.001 0.000 0.199 234 K C 0.680 176.960 176.600 -0.533 0.000 1.199 234 K CA 0.367 56.421 56.287 -0.388 0.000 0.924 234 K CB 0.138 32.219 32.500 -0.697 0.000 1.137 234 K HN 0.413 nan 8.250 nan 0.000 0.510 235 Y N 0.729 120.901 120.300 -0.214 0.000 2.467 235 Y HA 0.252 4.802 4.550 0.001 0.000 0.250 235 Y C 0.801 176.602 175.900 -0.164 0.000 1.155 235 Y CA -0.487 57.316 58.100 -0.495 0.000 1.249 235 Y CB 0.965 39.082 38.460 -0.573 0.000 1.146 235 Y HN -0.137 nan 8.280 nan 0.000 0.524 236 S N 0.928 116.669 115.700 0.067 0.000 2.576 236 S HA -0.042 4.429 4.470 0.001 0.000 0.276 236 S C 1.393 176.066 174.600 0.122 0.000 1.339 236 S CA -0.277 57.970 58.200 0.078 0.000 1.039 236 S CB 0.538 63.785 63.200 0.079 0.000 0.902 236 S HN 0.554 nan 8.310 nan 0.000 0.516 237 N N 3.051 121.780 118.700 0.048 0.000 2.205 237 N HA -0.149 4.591 4.740 0.001 0.000 0.186 237 N C 0.840 176.454 175.510 0.173 0.000 1.015 237 N CA 2.066 55.185 53.050 0.113 0.000 0.862 237 N CB -0.186 38.395 38.487 0.156 0.000 0.986 237 N HN 0.631 nan 8.380 nan 0.000 0.429 238 D N -0.308 120.182 120.400 0.149 0.000 2.218 238 D HA -0.116 4.524 4.640 0.001 0.000 0.204 238 D C 0.984 177.356 176.300 0.119 0.000 0.976 238 D CA 0.658 54.737 54.000 0.131 0.000 0.853 238 D CB -0.067 40.797 40.800 0.108 0.000 0.939 238 D HN 0.382 nan 8.370 nan 0.000 0.481 239 I N 0.735 121.381 120.570 0.126 0.000 3.884 239 I HA -0.001 4.169 4.170 0.001 0.000 0.330 239 I C -0.631 175.588 176.117 0.170 0.000 1.451 239 I CA 0.016 61.387 61.300 0.119 0.000 1.165 239 I CB -0.232 37.819 38.000 0.085 0.000 1.097 239 I HN -0.233 nan 8.210 nan 0.000 0.404 240 D N -0.072 120.449 120.400 0.201 0.000 2.945 240 D HA -0.303 4.338 4.640 0.001 0.000 0.225 240 D C 0.167 176.659 176.300 0.321 0.000 1.158 240 D CA 0.665 54.811 54.000 0.244 0.000 0.805 240 D CB -1.955 38.968 40.800 0.207 0.000 1.098 240 D HN 0.313 nan 8.370 nan 0.000 0.426 241 F N 1.414 121.467 119.950 0.171 0.000 2.543 241 F HA 0.250 4.778 4.527 0.001 0.000 0.375 241 F C -1.581 174.280 175.800 0.101 0.000 1.075 241 F CA -0.961 57.120 58.000 0.136 0.000 1.225 241 F CB 0.751 39.810 39.000 0.099 0.000 1.099 241 F HN -0.141 nan 8.300 nan 0.000 0.561 242 P HA 0.264 nan 4.420 nan 0.000 0.281 242 P C -0.471 176.803 177.300 -0.043 0.000 1.264 242 P CA -0.434 62.565 63.100 -0.167 0.000 0.824 242 P CB 1.052 32.570 31.700 -0.303 0.000 1.092 243 G N 0.428 109.233 108.800 0.010 0.000 2.636 243 G HA2 0.480 4.441 3.960 0.001 0.000 0.246 243 G HA3 0.480 4.441 3.960 0.001 0.000 0.246 243 G C -0.862 173.981 174.900 -0.095 0.000 1.216 243 G CA -0.310 44.714 45.100 -0.126 0.000 0.854 243 G HN 0.554 nan 8.290 nan 0.000 0.572 244 F N -1.419 118.345 119.950 -0.310 0.000 2.654 244 F HA 0.741 5.268 4.527 0.000 0.000 0.308 244 F C -0.806 174.830 175.800 -0.273 0.000 1.108 244 F CA -1.708 56.123 58.000 -0.283 0.000 0.957 244 F CB 2.164 40.991 39.000 -0.289 0.000 1.309 244 F HN 0.554 nan 8.300 nan 0.000 0.446 245 M N 4.773 124.335 119.600 -0.062 0.000 2.183 245 M HA 0.694 5.175 4.480 0.001 0.000 0.277 245 M C -2.048 174.220 176.300 -0.054 0.000 0.995 245 M CA -0.675 54.560 55.300 -0.109 0.000 0.969 245 M CB 1.904 34.410 32.600 -0.156 0.000 1.659 245 M HN 0.940 nan 8.290 nan 0.000 0.462 246 V N 1.267 121.085 119.914 -0.159 0.000 2.962 246 V HA 0.747 4.867 4.120 0.001 0.000 0.313 246 V C -1.339 174.696 176.094 -0.099 0.000 1.099 246 V CA -0.640 61.512 62.300 -0.246 0.000 0.971 246 V CB 2.057 33.400 31.823 -0.800 0.000 1.028 246 V HN 0.951 nan 8.190 nan 0.000 0.430 247 E N 1.941 122.144 120.200 0.005 0.000 2.165 247 E HA 0.687 5.038 4.350 0.001 0.000 0.266 247 E C -0.724 175.941 176.600 0.108 0.000 0.889 247 E CA -0.704 55.728 56.400 0.054 0.000 0.756 247 E CB 2.013 31.753 29.700 0.067 0.000 1.131 247 E HN 1.123 nan 8.360 nan 0.000 0.411 248 V N 1.501 121.531 119.914 0.193 0.000 3.166 248 V HA 0.582 4.702 4.120 0.001 0.000 0.317 248 V C -2.123 174.108 176.094 0.228 0.000 1.136 248 V CA -1.879 60.572 62.300 0.251 0.000 1.035 248 V CB 1.106 33.123 31.823 0.323 0.000 1.110 248 V HN 0.578 nan 8.190 nan 0.000 0.450 249 P HA -0.088 nan 4.420 nan 0.000 0.216 249 P C 0.798 178.201 177.300 0.172 0.000 1.150 249 P CA 1.574 64.780 63.100 0.176 0.000 0.843 249 P CB -0.015 31.790 31.700 0.175 0.000 0.787 250 N N -0.902 117.933 118.700 0.225 0.000 2.276 250 N HA 0.226 4.966 4.740 0.001 0.000 0.212 250 N C 0.981 176.669 175.510 0.296 0.000 1.127 250 N CA 0.779 53.965 53.050 0.227 0.000 0.834 250 N CB 0.909 39.521 38.487 0.208 0.000 1.014 250 N HN 0.173 nan 8.380 nan 0.000 0.491 251 G N 0.265 109.224 108.800 0.265 0.000 2.302 251 G HA2 0.039 3.999 3.960 0.001 0.000 0.276 251 G HA3 0.039 3.999 3.960 0.001 0.000 0.276 251 G C -1.615 173.373 174.900 0.146 0.000 1.316 251 G CA -0.919 44.302 45.100 0.202 0.000 0.988 251 G HN 0.041 nan 8.290 nan 0.000 0.479 252 I N 0.653 121.230 120.570 0.011 0.000 2.412 252 I HA 0.591 4.762 4.170 0.001 0.000 0.296 252 I C -0.713 175.320 176.117 -0.140 0.000 0.987 252 I CA -0.725 60.538 61.300 -0.063 0.000 1.180 252 I CB 1.610 39.496 38.000 -0.191 0.000 1.340 252 I HN 0.485 nan 8.210 nan 0.000 0.455 253 Y N 5.049 125.275 120.300 -0.124 0.000 2.562 253 Y HA 0.581 5.132 4.550 0.001 0.000 0.343 253 Y C -0.575 175.149 175.900 -0.293 0.000 1.025 253 Y CA -0.767 57.162 58.100 -0.284 0.000 1.082 253 Y CB 1.980 39.956 38.460 -0.806 0.000 1.264 253 Y HN 0.446 nan 8.280 nan 0.000 0.478 254 Y N -1.097 119.040 120.300 -0.272 0.000 2.581 254 Y HA 1.005 5.555 4.550 0.001 0.000 0.345 254 Y C -0.423 174.919 175.900 -0.930 0.000 1.036 254 Y CA -1.615 56.114 58.100 -0.620 0.000 1.042 254 Y CB 1.758 39.886 38.460 -0.553 0.000 1.289 254 Y HN 0.751 nan 8.280 nan 0.000 0.471 255 G N 0.484 108.256 108.800 -1.712 0.000 2.495 255 G HA2 0.583 4.544 3.960 0.001 0.000 0.294 255 G HA3 0.583 4.544 3.960 0.001 0.000 0.294 255 G C -2.503 171.470 174.900 -1.545 0.000 1.397 255 G CA -1.141 43.041 45.100 -1.530 0.000 0.790 255 G HN 0.558 nan 8.290 nan 0.000 0.486 256 F N 0.669 120.442 119.950 -0.295 0.000 2.588 256 F HA 0.614 5.142 4.527 0.001 0.000 0.310 256 F C -2.003 173.827 175.800 0.049 0.000 1.082 256 F CA -1.801 56.153 58.000 -0.077 0.000 0.929 256 F CB 2.852 41.831 39.000 -0.034 0.000 1.254 256 F HN 0.258 nan 8.300 nan 0.000 0.455 257 P HA 0.007 nan 4.420 nan 0.000 0.272 257 P C -0.359 176.771 177.300 -0.283 0.000 1.240 257 P CA -0.220 62.934 63.100 0.091 0.000 0.791 257 P CB 1.106 32.840 31.700 0.056 0.000 0.978 258 S N 0.849 116.471 115.700 -0.131 0.000 2.510 258 S HA 0.259 4.730 4.470 0.001 0.000 0.279 258 S C -0.788 173.705 174.600 -0.178 0.000 1.284 258 S CA -0.411 57.741 58.200 -0.080 0.000 1.059 258 S CB -1.167 62.056 63.200 0.038 0.000 0.901 258 S HN 0.202 nan 8.310 nan 0.000 0.491 259 F N 3.121 123.188 119.950 0.194 0.000 2.388 259 F HA 0.479 5.006 4.527 0.001 0.000 0.358 259 F C 1.441 177.303 175.800 0.103 0.000 1.122 259 F CA -0.241 57.857 58.000 0.163 0.000 1.056 259 F CB 1.329 40.453 39.000 0.207 0.000 1.155 259 F HN 0.853 nan 8.300 nan 0.000 0.461 260 G N 2.277 111.225 108.800 0.246 0.000 2.356 260 G HA2 -0.040 3.920 3.960 0.001 0.000 0.296 260 G HA3 -0.040 3.920 3.960 0.001 0.000 0.296 260 G C 1.029 175.994 174.900 0.108 0.000 1.022 260 G CA 0.490 45.675 45.100 0.141 0.000 0.961 260 G HN 1.718 nan 8.290 nan 0.000 0.510 261 G N -2.124 106.741 108.800 0.108 0.000 2.203 261 G HA2 -0.174 3.786 3.960 0.001 0.000 0.263 261 G HA3 -0.174 3.786 3.960 0.001 0.000 0.263 261 G C 1.979 176.929 174.900 0.083 0.000 1.012 261 G CA 1.604 46.754 45.100 0.083 0.000 0.749 261 G HN 2.322 nan 8.290 nan 0.000 0.512 262 C N -0.959 118.414 119.300 0.120 0.000 2.456 262 C HA 0.537 4.997 4.460 0.001 0.000 0.279 262 C C 1.771 176.864 174.990 0.172 0.000 1.427 262 C CA 0.200 59.286 59.018 0.113 0.000 1.778 262 C CB -1.182 26.657 27.740 0.166 0.000 1.842 262 C HN 2.472 nan 8.230 nan 0.000 0.531 263 G N 0.223 109.124 108.800 0.169 0.000 2.712 263 G HA2 0.032 3.992 3.960 0.001 0.000 0.686 263 G HA3 0.032 3.992 3.960 0.001 0.000 0.686 263 G C -0.788 174.221 174.900 0.182 0.000 1.181 263 G CA -0.234 44.965 45.100 0.166 0.000 0.762 263 G HN 1.133 nan 8.290 nan 0.000 0.641 264 L N 2.475 123.755 121.223 0.095 0.000 2.525 264 L HA 0.579 4.920 4.340 0.001 0.000 0.278 264 L C 0.911 177.842 176.870 0.100 0.000 1.218 264 L CA -0.234 54.653 54.840 0.078 0.000 0.878 264 L CB 0.435 42.461 42.059 -0.056 0.000 1.127 264 L HN 0.806 nan 8.230 nan 0.000 0.492 265 M N 6.077 125.686 119.600 0.015 0.000 2.383 265 M HA 0.451 4.931 4.480 0.001 0.000 0.325 265 M C -1.794 174.480 176.300 -0.044 0.000 1.092 265 M CA -0.743 54.400 55.300 -0.261 0.000 0.961 265 M CB 1.738 33.831 32.600 -0.844 0.000 1.672 265 M HN 0.635 nan 8.290 nan 0.000 0.438 266 L N 3.609 124.799 121.223 -0.056 0.000 2.422 266 L HA 0.947 5.287 4.340 0.001 0.000 0.264 266 L C -0.881 175.855 176.870 -0.224 0.000 0.984 266 L CA -0.008 54.761 54.840 -0.119 0.000 0.819 266 L CB 2.398 44.490 42.059 0.055 0.000 1.330 266 L HN 0.773 nan 8.230 nan 0.000 0.410 267 G N 1.491 109.903 108.800 -0.646 0.000 2.563 267 G HA2 0.415 4.375 3.960 0.001 0.000 0.302 267 G HA3 0.415 4.375 3.960 0.001 0.000 0.302 267 G C -2.273 172.371 174.900 -0.428 0.000 1.301 267 G CA -0.393 44.359 45.100 -0.580 0.000 0.965 267 G HN 0.426 nan 8.290 nan 0.000 0.480 268 Y N 1.124 121.290 120.300 -0.224 0.000 2.367 268 Y HA 0.370 4.920 4.550 0.001 0.000 0.342 268 Y C 0.968 176.818 175.900 -0.083 0.000 0.979 268 Y CA -1.130 56.764 58.100 -0.343 0.000 1.161 268 Y CB 1.343 39.681 38.460 -0.204 0.000 1.155 268 Y HN 0.765 nan 8.280 nan 0.000 0.503 269 H N 2.162 121.218 119.070 -0.024 0.000 2.465 269 H HA 0.019 4.576 4.556 0.001 0.000 0.289 269 H C 1.532 176.765 175.328 -0.157 0.000 1.022 269 H CA 1.980 58.083 56.048 0.091 0.000 1.340 269 H CB 0.513 30.336 29.762 0.101 0.000 1.437 269 H HN 0.623 nan 8.280 nan 0.000 0.539 270 T N -2.347 111.970 114.554 -0.395 0.000 3.081 270 T HA 0.072 4.423 4.350 0.001 0.000 0.250 270 T C 0.161 174.549 174.700 -0.520 0.000 1.100 270 T CA -0.263 61.574 62.100 -0.438 0.000 1.038 270 T CB -0.224 68.489 68.868 -0.259 0.000 0.962 270 T HN 0.140 nan 8.240 nan 0.000 0.516 271 F N 1.226 120.597 119.950 -0.966 0.000 2.532 271 F HA 0.729 5.256 4.527 0.000 0.000 0.321 271 F C -0.026 175.456 175.800 -0.530 0.000 1.089 271 F CA -0.586 56.964 58.000 -0.749 0.000 0.926 271 F CB 1.732 40.206 39.000 -0.876 0.000 1.168 271 F HN 0.225 nan 8.300 nan 0.000 0.459 272 G N 3.757 111.680 108.800 -1.462 0.000 2.576 272 G HA2 0.436 4.397 3.960 0.001 0.000 0.290 272 G HA3 0.436 4.397 3.960 0.001 0.000 0.290 272 G C -2.153 172.160 174.900 -0.979 0.000 1.442 272 G CA -0.966 43.433 45.100 -1.169 0.000 0.792 272 G HN 0.563 nan 8.290 nan 0.000 0.491 273 Q N 0.690 120.089 119.800 -0.669 0.000 2.288 273 Q HA 0.378 4.718 4.340 0.001 0.000 0.254 273 Q C 0.064 175.875 176.000 -0.314 0.000 0.932 273 Q CA 0.025 55.570 55.803 -0.430 0.000 0.902 273 Q CB 1.270 29.745 28.738 -0.438 0.000 1.203 273 Q HN 0.384 nan 8.270 nan 0.000 0.415 274 K N 2.741 122.951 120.400 -0.317 0.000 2.379 274 K HA 0.275 4.595 4.320 0.001 0.000 0.284 274 K C -0.298 176.122 176.600 -0.299 0.000 1.044 274 K CA -0.020 55.987 56.287 -0.467 0.000 0.974 274 K CB 0.041 32.311 32.500 -0.384 0.000 0.962 274 K HN 0.511 nan 8.250 nan 0.000 0.474 275 I N -1.707 118.678 120.570 -0.308 0.000 3.343 275 I HA 0.446 4.617 4.170 0.001 0.000 0.315 275 I C -0.991 175.008 176.117 -0.197 0.000 1.153 275 I CA -0.952 60.229 61.300 -0.198 0.000 0.952 275 I CB 1.657 39.562 38.000 -0.160 0.000 1.287 275 I HN 0.321 nan 8.210 nan 0.000 0.472 276 D N 1.850 122.159 120.400 -0.152 0.000 2.375 276 D HA 0.435 5.076 4.640 0.001 0.000 0.247 276 D C -2.150 174.030 176.300 -0.200 0.000 1.061 276 D CA -2.181 51.723 54.000 -0.161 0.000 0.834 276 D CB 2.831 43.577 40.800 -0.091 0.000 1.247 276 D HN 0.395 nan 8.370 nan 0.000 0.489 277 P HA -0.029 nan 4.420 nan 0.000 0.230 277 P C 0.330 177.511 177.300 -0.199 0.000 1.158 277 P CA 0.609 63.389 63.100 -0.533 0.000 0.769 277 P CB 0.610 31.458 31.700 -1.419 0.000 0.807 278 D N -0.797 119.582 120.400 -0.035 0.000 2.354 278 D HA 0.000 4.641 4.640 0.001 0.000 0.209 278 D C 1.446 177.804 176.300 0.098 0.000 1.015 278 D CA 1.201 55.300 54.000 0.164 0.000 0.867 278 D CB 0.128 41.051 40.800 0.206 0.000 0.933 278 D HN 0.312 nan 8.370 nan 0.000 0.520 279 T N -2.154 112.418 114.554 0.030 0.000 3.058 279 T HA 0.227 4.577 4.350 0.001 0.000 0.278 279 T C 0.826 175.536 174.700 0.017 0.000 0.974 279 T CA -0.434 61.682 62.100 0.027 0.000 0.893 279 T CB 0.234 69.112 68.868 0.016 0.000 1.138 279 T HN 0.009 nan 8.240 nan 0.000 0.529 280 I N 2.482 123.051 120.570 -0.002 0.000 2.815 280 I HA 0.167 4.337 4.170 0.001 0.000 0.291 280 I C 0.075 176.217 176.117 0.042 0.000 1.209 280 I CA -0.159 61.143 61.300 0.004 0.000 1.431 280 I CB 0.527 38.506 38.000 -0.035 0.000 1.351 280 I HN 0.228 nan 8.210 nan 0.000 0.585 281 N N 5.819 124.565 118.700 0.077 0.000 2.408 281 N HA 0.210 4.950 4.740 0.001 0.000 0.257 281 N C 0.039 175.607 175.510 0.097 0.000 1.064 281 N CA -0.490 52.611 53.050 0.085 0.000 0.952 281 N CB 0.562 39.106 38.487 0.095 0.000 1.093 281 N HN 0.526 nan 8.380 nan 0.000 0.490 282 R N 1.935 122.481 120.500 0.078 0.000 2.426 282 R HA 0.066 4.407 4.340 0.001 0.000 0.263 282 R C -0.406 175.960 176.300 0.112 0.000 0.961 282 R CA 0.048 56.202 56.100 0.090 0.000 1.086 282 R CB 0.177 30.514 30.300 0.062 0.000 1.186 282 R HN 0.616 nan 8.270 nan 0.000 0.537 283 E N 1.048 121.314 120.200 0.109 0.000 2.134 283 E HA 0.098 4.449 4.350 0.001 0.000 0.278 283 E C -1.204 175.496 176.600 0.168 0.000 0.959 283 E CA -0.628 55.848 56.400 0.126 0.000 0.783 283 E CB 0.719 30.467 29.700 0.080 0.000 1.095 283 E HN -0.043 nan 8.360 nan 0.000 0.399 284 F N 3.767 123.764 119.950 0.078 0.000 2.495 284 F HA 0.390 4.917 4.527 0.001 0.000 0.365 284 F C 1.244 177.097 175.800 0.087 0.000 1.090 284 F CA 1.475 59.530 58.000 0.092 0.000 1.235 284 F CB 0.858 39.901 39.000 0.072 0.000 1.119 284 F HN 0.681 nan 8.300 nan 0.000 0.562 285 G N 3.249 111.823 108.800 -0.376 0.000 2.218 285 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 285 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 285 G C 0.804 175.667 174.900 -0.062 0.000 0.994 285 G CA 0.319 45.329 45.100 -0.150 0.000 0.637 285 G HN 1.424 nan 8.290 nan 0.000 0.505 286 V N -2.070 117.815 119.914 -0.048 0.000 2.626 286 V HA 0.273 4.393 4.120 0.001 0.000 0.252 286 V C 1.282 177.255 176.094 -0.202 0.000 1.067 286 V CA 1.194 63.425 62.300 -0.115 0.000 1.081 286 V CB -0.764 30.963 31.823 -0.160 0.000 0.686 286 V HN 0.436 nan 8.190 nan 0.000 0.468 287 Y N 1.138 121.390 120.300 -0.079 0.000 2.361 287 Y HA 0.511 5.062 4.550 0.001 0.000 0.332 287 Y C -1.041 174.826 175.900 -0.054 0.000 1.101 287 Y CA -2.307 55.766 58.100 -0.045 0.000 1.137 287 Y CB 1.256 39.706 38.460 -0.017 0.000 1.207 287 Y HN -0.079 nan 8.280 nan 0.000 0.463 288 P HA -0.184 nan 4.420 nan 0.000 0.215 288 P C 0.595 177.940 177.300 0.075 0.000 1.153 288 P CA 1.591 64.735 63.100 0.073 0.000 0.853 288 P CB 0.445 32.182 31.700 0.062 0.000 0.788 289 E N -0.042 120.219 120.200 0.102 0.000 2.171 289 E HA -0.192 4.159 4.350 0.001 0.000 0.197 289 E C 1.760 178.414 176.600 0.090 0.000 0.997 289 E CA 1.354 57.807 56.400 0.089 0.000 0.810 289 E CB -0.733 29.026 29.700 0.099 0.000 0.738 289 E HN 0.274 nan 8.360 nan 0.000 0.467 290 D N 0.265 120.665 120.400 -0.000 0.000 2.127 290 D HA -0.228 4.412 4.640 0.001 0.000 0.190 290 D C 1.870 178.158 176.300 -0.021 0.000 1.000 290 D CA 1.508 55.380 54.000 -0.215 0.000 0.839 290 D CB -0.185 40.157 40.800 -0.763 0.000 0.955 290 D HN 0.302 nan 8.370 nan 0.000 0.446 291 E N -0.120 120.119 120.200 0.066 0.000 2.102 291 E HA -0.085 4.265 4.350 0.001 0.000 0.190 291 E C 2.038 178.791 176.600 0.255 0.000 0.971 291 E CA 0.851 57.466 56.400 0.359 0.000 0.821 291 E CB 0.148 30.076 29.700 0.379 0.000 0.777 291 E HN 0.222 nan 8.360 nan 0.000 0.460 292 S N 0.329 116.118 115.700 0.148 0.000 2.382 292 S HA -0.151 4.319 4.470 0.001 0.000 0.228 292 S C 1.609 176.256 174.600 0.079 0.000 1.027 292 S CA 1.421 59.679 58.200 0.096 0.000 0.991 292 S CB -0.627 62.609 63.200 0.060 0.000 0.823 292 S HN 0.295 nan 8.310 nan 0.000 0.469 293 N N 1.321 120.082 118.700 0.102 0.000 2.223 293 N HA 0.060 4.801 4.740 0.001 0.000 0.185 293 N C 1.686 177.259 175.510 0.105 0.000 1.016 293 N CA 1.342 54.435 53.050 0.072 0.000 0.863 293 N CB -0.329 38.243 38.487 0.143 0.000 0.983 293 N HN 0.403 nan 8.380 nan 0.000 0.429 294 L N 0.490 121.816 121.223 0.170 0.000 2.044 294 L HA -0.038 4.302 4.340 0.001 0.000 0.205 294 L C 2.295 179.141 176.870 -0.041 0.000 1.075 294 L CA 0.918 55.840 54.840 0.137 0.000 0.747 294 L CB -0.310 41.934 42.059 0.309 0.000 0.903 294 L HN 0.107 nan 8.230 nan 0.000 0.435 295 R N 0.249 120.715 120.500 -0.056 0.000 2.115 295 R HA -0.066 4.274 4.340 0.001 0.000 0.230 295 R C 2.410 178.643 176.300 -0.112 0.000 1.111 295 R CA 1.085 57.094 56.100 -0.151 0.000 0.976 295 R CB -0.398 29.855 30.300 -0.077 0.000 0.870 295 R HN 0.335 nan 8.270 nan 0.000 0.445 296 A N 0.981 123.766 122.820 -0.058 0.000 1.908 296 A HA -0.207 4.113 4.320 0.001 0.000 0.218 296 A C 1.924 179.451 177.584 -0.094 0.000 1.181 296 A CA 1.164 53.161 52.037 -0.066 0.000 0.627 296 A CB -0.572 18.410 19.000 -0.030 0.000 0.818 296 A HN 0.364 nan 8.150 nan 0.000 0.445 297 F N 0.439 120.219 119.950 -0.282 0.000 2.113 297 F HA -0.083 4.445 4.527 0.001 0.000 0.297 297 F C 1.912 177.601 175.800 -0.184 0.000 1.103 297 F CA 1.688 59.479 58.000 -0.349 0.000 1.248 297 F CB -0.223 38.237 39.000 -0.901 0.000 0.999 297 F HN 0.136 nan 8.300 nan 0.000 0.475 298 L N 0.602 121.750 121.223 -0.126 0.000 2.017 298 L HA -0.216 4.124 4.340 0.001 0.000 0.208 298 L C 2.614 179.314 176.870 -0.283 0.000 1.073 298 L CA 1.924 56.632 54.840 -0.220 0.000 0.745 298 L CB -1.185 40.693 42.059 -0.301 0.000 0.894 298 L HN 0.299 nan 8.230 nan 0.000 0.432 299 E N 0.393 120.442 120.200 -0.251 0.000 2.160 299 E HA -0.308 4.042 4.350 0.001 0.000 0.195 299 E C 1.903 178.322 176.600 -0.302 0.000 0.991 299 E CA 1.651 57.912 56.400 -0.232 0.000 0.810 299 E CB -0.171 29.421 29.700 -0.179 0.000 0.742 299 E HN 0.463 nan 8.360 nan 0.000 0.466 300 E N -0.033 119.913 120.200 -0.423 0.000 2.102 300 E HA -0.074 4.276 4.350 0.001 0.000 0.190 300 E C 0.990 177.094 176.600 -0.827 0.000 0.971 300 E CA 1.092 57.098 56.400 -0.658 0.000 0.821 300 E CB -0.037 29.151 29.700 -0.853 0.000 0.777 300 E HN 0.484 nan 8.360 nan 0.000 0.460 301 Y N -1.393 118.577 120.300 -0.550 0.000 2.526 301 Y HA 0.423 4.974 4.550 0.001 0.000 0.265 301 Y C 0.624 176.329 175.900 -0.326 0.000 1.092 301 Y CA 0.085 57.868 58.100 -0.529 0.000 1.277 301 Y CB 0.773 38.727 38.460 -0.844 0.000 1.228 301 Y HN -0.099 nan 8.280 nan 0.000 0.507 302 M N 1.474 120.970 119.600 -0.174 0.000 3.269 302 M HA 0.246 4.727 4.480 0.001 0.000 0.340 302 M C -2.288 173.943 176.300 -0.116 0.000 1.662 302 M CA -1.087 54.193 55.300 -0.034 0.000 0.547 302 M CB 1.442 34.024 32.600 -0.030 0.000 1.449 302 M HN -0.173 nan 8.290 nan 0.000 0.459 303 P HA -0.031 nan 4.420 nan 0.000 0.223 303 P C 1.258 178.512 177.300 -0.076 0.000 1.151 303 P CA 1.173 64.204 63.100 -0.115 0.000 0.787 303 P CB 0.133 31.767 31.700 -0.109 0.000 0.788 304 G N -0.096 108.728 108.800 0.040 0.000 2.920 304 G HA2 0.109 4.070 3.960 0.001 0.000 0.208 304 G HA3 0.109 4.070 3.960 0.001 0.000 0.208 304 G C 1.280 176.104 174.900 -0.126 0.000 1.159 304 G CA 0.494 45.657 45.100 0.106 0.000 0.784 304 G HN 0.362 nan 8.290 nan 0.000 0.535 305 A N -0.012 122.482 122.820 -0.544 0.000 2.423 305 A HA 0.289 4.609 4.320 0.001 0.000 0.246 305 A C 1.073 178.442 177.584 -0.359 0.000 1.278 305 A CA -0.340 51.277 52.037 -0.701 0.000 0.903 305 A CB -0.307 17.996 19.000 -1.162 0.000 0.997 305 A HN 0.354 nan 8.150 nan 0.000 0.510 306 N N 0.387 118.930 118.700 -0.260 0.000 2.558 306 N HA 0.234 4.974 4.740 0.001 0.000 0.281 306 N C 0.715 176.180 175.510 -0.074 0.000 1.219 306 N CA 0.021 52.927 53.050 -0.241 0.000 0.942 306 N CB 0.076 38.431 38.487 -0.221 0.000 1.241 306 N HN 0.414 nan 8.380 nan 0.000 0.511 307 G N 0.070 108.883 108.800 0.023 0.000 2.574 307 G HA2 0.040 4.000 3.960 0.001 0.000 0.248 307 G HA3 0.040 4.000 3.960 0.001 0.000 0.248 307 G C -0.405 174.603 174.900 0.180 0.000 1.422 307 G CA -0.420 44.728 45.100 0.081 0.000 1.051 307 G HN 0.432 nan 8.290 nan 0.000 0.560 308 E N -0.895 119.379 120.200 0.124 0.000 2.502 308 E HA 0.047 4.397 4.350 0.001 0.000 0.261 308 E C -0.233 176.434 176.600 0.111 0.000 0.974 308 E CA -0.488 55.978 56.400 0.110 0.000 0.936 308 E CB 0.439 30.172 29.700 0.055 0.000 0.926 308 E HN 0.253 nan 8.360 nan 0.000 0.459 309 L N 5.187 126.448 121.223 0.064 0.000 2.418 309 L HA 0.056 4.396 4.340 0.001 0.000 0.274 309 L C 0.444 177.217 176.870 -0.162 0.000 1.135 309 L CA 0.770 55.507 54.840 -0.171 0.000 0.870 309 L CB 0.549 42.518 42.059 -0.150 0.000 1.154 309 L HN 0.629 nan 8.230 nan 0.000 0.462 310 K N 4.141 124.414 120.400 -0.212 0.000 2.242 310 K HA 0.195 4.515 4.320 0.001 0.000 0.200 310 K C 0.226 176.711 176.600 -0.191 0.000 1.050 310 K CA 0.272 56.474 56.287 -0.143 0.000 0.981 310 K CB 0.379 32.826 32.500 -0.089 0.000 0.795 310 K HN 0.588 nan 8.250 nan 0.000 0.477 311 R N -0.198 120.151 120.500 -0.252 0.000 2.604 311 R HA 0.301 4.642 4.340 0.001 0.000 0.261 311 R C -1.724 174.389 176.300 -0.311 0.000 1.080 311 R CA -0.501 55.441 56.100 -0.264 0.000 0.917 311 R CB 1.669 31.718 30.300 -0.418 0.000 1.252 311 R HN 0.159 nan 8.270 nan 0.000 0.456 312 G N 1.046 109.619 108.800 -0.378 0.000 2.533 312 G HA2 0.825 4.785 3.960 0.001 0.000 0.304 312 G HA3 0.825 4.785 3.960 0.001 0.000 0.304 312 G C -1.587 173.252 174.900 -0.102 0.000 1.263 312 G CA -0.317 44.405 45.100 -0.629 0.000 0.964 312 G HN 0.714 nan 8.290 nan 0.000 0.479 313 A N -0.402 122.459 122.820 0.069 0.000 2.572 313 A HA 0.779 5.099 4.320 0.001 0.000 0.295 313 A C -1.480 176.255 177.584 0.252 0.000 1.072 313 A CA -0.535 51.615 52.037 0.188 0.000 0.691 313 A CB 2.000 21.092 19.000 0.153 0.000 1.291 313 A HN 1.309 nan 8.150 nan 0.000 0.404 314 V N 0.590 120.651 119.914 0.246 0.000 2.443 314 V HA 0.560 4.681 4.120 0.001 0.000 0.293 314 V C -0.268 175.929 176.094 0.172 0.000 1.021 314 V CA -0.532 61.880 62.300 0.188 0.000 0.848 314 V CB 0.840 32.768 31.823 0.175 0.000 0.998 314 V HN 1.169 nan 8.190 nan 0.000 0.424 315 C N 6.048 125.358 119.300 0.018 0.000 2.973 315 C HA 0.846 5.306 4.460 0.001 0.000 0.329 315 C C -0.551 174.422 174.990 -0.028 0.000 1.327 315 C CA -0.582 58.410 59.018 -0.044 0.000 1.632 315 C CB 2.047 29.655 27.740 -0.220 0.000 2.098 315 C HN 0.900 nan 8.230 nan 0.000 0.469 316 M N 2.971 122.587 119.600 0.027 0.000 2.326 316 M HA 0.462 4.943 4.480 0.001 0.000 0.306 316 M C -1.554 174.870 176.300 0.207 0.000 1.054 316 M CA -0.359 54.958 55.300 0.029 0.000 0.922 316 M CB 1.764 34.367 32.600 0.006 0.000 1.632 316 M HN 0.586 nan 8.290 nan 0.000 0.436 317 Y N 0.597 120.927 120.300 0.051 0.000 2.403 317 Y HA 0.544 5.095 4.550 0.001 0.000 0.323 317 Y C 0.444 176.413 175.900 0.115 0.000 1.226 317 Y CA -1.428 56.720 58.100 0.080 0.000 1.235 317 Y CB 1.438 39.916 38.460 0.028 0.000 1.248 317 Y HN 0.463 nan 8.280 nan 0.000 0.489 318 T N 3.302 118.028 114.554 0.287 0.000 2.963 318 T HA 0.352 4.702 4.350 0.001 0.000 0.328 318 T C -0.482 174.325 174.700 0.179 0.000 1.048 318 T CA -0.996 61.224 62.100 0.199 0.000 1.033 318 T CB 0.269 69.222 68.868 0.142 0.000 1.010 318 T HN 0.309 nan 8.240 nan 0.000 0.469 319 K N 2.503 123.034 120.400 0.218 0.000 2.172 319 K HA 0.555 4.875 4.320 0.001 0.000 0.276 319 K C 0.864 177.528 176.600 0.107 0.000 1.013 319 K CA -0.769 55.613 56.287 0.159 0.000 0.913 319 K CB 1.105 33.709 32.500 0.173 0.000 1.055 319 K HN 0.634 nan 8.250 nan 0.000 0.461 320 T N -0.985 113.614 114.554 0.075 0.000 2.847 320 T HA 0.224 4.574 4.350 0.001 0.000 0.279 320 T C 1.444 176.167 174.700 0.038 0.000 0.984 320 T CA -0.791 61.340 62.100 0.051 0.000 0.988 320 T CB 0.530 69.430 68.868 0.053 0.000 1.040 320 T HN 0.446 nan 8.240 nan 0.000 0.528 321 L N 0.631 121.871 121.223 0.028 0.000 2.201 321 L HA 0.019 4.360 4.340 0.001 0.000 0.212 321 L C 1.939 178.805 176.870 -0.007 0.000 1.105 321 L CA 1.322 56.172 54.840 0.016 0.000 0.775 321 L CB -0.461 41.608 42.059 0.017 0.000 0.913 321 L HN 0.818 nan 8.230 nan 0.000 0.440 322 D N -1.767 118.626 120.400 -0.013 0.000 2.369 322 D HA -0.064 4.576 4.640 0.001 0.000 0.211 322 D C 0.554 176.697 176.300 -0.261 0.000 1.077 322 D CA -0.086 53.871 54.000 -0.073 0.000 0.842 322 D CB 0.016 40.837 40.800 0.035 0.000 0.947 322 D HN 0.229 nan 8.370 nan 0.000 0.509 323 E N -0.547 119.573 120.200 -0.133 0.000 3.286 323 E HA -0.194 4.156 4.350 0.001 0.000 0.292 323 E C -0.432 176.158 176.600 -0.017 0.000 0.928 323 E CA 0.671 57.022 56.400 -0.082 0.000 0.982 323 E CB -1.324 28.304 29.700 -0.120 0.000 1.500 323 E HN 0.569 nan 8.360 nan 0.000 0.441 324 H N -0.686 118.507 119.070 0.206 0.000 2.502 324 H HA 0.329 4.885 4.556 0.000 0.000 0.338 324 H C 0.746 176.208 175.328 0.224 0.000 1.155 324 H CA -0.465 55.711 56.048 0.213 0.000 1.237 324 H CB 0.423 30.276 29.762 0.151 0.000 1.534 324 H HN -0.146 nan 8.280 nan 0.000 0.523 325 F N 0.489 120.602 119.950 0.271 0.000 2.435 325 F HA 0.198 4.726 4.527 0.001 0.000 0.316 325 F C 1.024 176.730 175.800 -0.156 0.000 1.220 325 F CA -0.553 57.269 58.000 -0.298 0.000 1.241 325 F CB 0.003 38.493 39.000 -0.850 0.000 1.234 325 F HN 0.240 nan 8.300 nan 0.000 0.569 326 I N 2.639 123.103 120.570 -0.177 0.000 2.382 326 I HA 0.373 4.544 4.170 0.001 0.000 0.285 326 I C -0.868 175.166 176.117 -0.140 0.000 1.007 326 I CA -0.085 61.165 61.300 -0.083 0.000 1.142 326 I CB 1.023 38.966 38.000 -0.096 0.000 1.289 326 I HN 0.289 nan 8.210 nan 0.000 0.453 327 I N 5.761 126.327 120.570 -0.007 0.000 2.503 327 I HA 0.461 4.632 4.170 0.001 0.000 0.282 327 I C -1.166 174.985 176.117 0.058 0.000 1.059 327 I CA -0.174 61.129 61.300 0.006 0.000 1.081 327 I CB 1.474 39.462 38.000 -0.019 0.000 1.210 327 I HN 0.480 nan 8.210 nan 0.000 0.450 328 D N 4.603 125.023 120.400 0.032 0.000 2.710 328 D HA 0.424 5.064 4.640 0.001 0.000 0.276 328 D C -1.061 175.258 176.300 0.031 0.000 1.267 328 D CA -0.432 53.587 54.000 0.033 0.000 0.772 328 D CB 2.042 42.855 40.800 0.021 0.000 1.299 328 D HN 0.198 nan 8.370 nan 0.000 0.421 329 L N 1.787 123.033 121.223 0.038 0.000 2.439 329 L HA 0.175 4.515 4.340 0.001 0.000 0.269 329 L C 1.002 177.921 176.870 0.081 0.000 1.179 329 L CA -0.413 54.464 54.840 0.063 0.000 0.828 329 L CB 0.392 42.486 42.059 0.059 0.000 1.106 329 L HN 0.425 nan 8.230 nan 0.000 0.467 330 H N 5.308 124.388 119.070 0.016 0.000 3.034 330 H HA 0.005 4.562 4.556 0.001 0.000 0.324 330 H C -1.717 173.608 175.328 -0.006 0.000 1.015 330 H CA -1.347 54.713 56.048 0.019 0.000 1.429 330 H CB 1.309 31.114 29.762 0.073 0.000 1.429 330 H HN 0.351 nan 8.280 nan 0.000 0.585 331 P HA -0.088 nan 4.420 nan 0.000 0.222 331 P C 0.424 177.769 177.300 0.076 0.000 1.147 331 P CA 1.206 64.328 63.100 0.037 0.000 0.790 331 P CB 0.396 32.063 31.700 -0.055 0.000 0.780 332 E N -1.868 118.454 120.200 0.202 0.000 2.460 332 E HA 0.035 4.385 4.350 0.001 0.000 0.200 332 E C 0.070 176.351 176.600 -0.532 0.000 1.011 332 E CA 0.160 56.424 56.400 -0.226 0.000 0.912 332 E CB 0.196 29.644 29.700 -0.421 0.000 0.953 332 E HN 0.436 nan 8.360 nan 0.000 0.494 333 H N -0.092 118.990 119.070 0.020 0.000 3.092 333 H HA 0.094 4.650 4.556 0.001 0.000 0.308 333 H C 0.594 175.919 175.328 -0.006 0.000 1.047 333 H CA -0.328 55.666 56.048 -0.090 0.000 1.466 333 H CB 1.561 31.140 29.762 -0.304 0.000 1.597 333 H HN 0.019 nan 8.280 nan 0.000 0.512 334 S N 1.927 117.684 115.700 0.096 0.000 2.474 334 S HA -0.169 4.301 4.470 0.001 0.000 0.235 334 S C 1.186 175.824 174.600 0.063 0.000 0.997 334 S CA 0.969 59.211 58.200 0.069 0.000 0.949 334 S CB -0.087 63.139 63.200 0.043 0.000 0.766 334 S HN 0.618 nan 8.310 nan 0.000 0.517 335 N N 0.997 119.735 118.700 0.064 0.000 2.314 335 N HA 0.129 4.869 4.740 0.001 0.000 0.200 335 N C -0.437 175.089 175.510 0.026 0.000 1.135 335 N CA -0.162 52.911 53.050 0.039 0.000 0.835 335 N CB 0.085 38.589 38.487 0.029 0.000 0.989 335 N HN 0.341 nan 8.380 nan 0.000 0.478 336 V N 0.772 120.715 119.914 0.048 0.000 2.531 336 V HA 0.425 4.545 4.120 0.001 0.000 0.301 336 V C -0.493 175.643 176.094 0.070 0.000 1.034 336 V CA -0.944 61.378 62.300 0.038 0.000 0.865 336 V CB 2.092 33.922 31.823 0.011 0.000 0.995 336 V HN -0.068 nan 8.190 nan 0.000 0.424 337 V N 5.537 125.474 119.914 0.039 0.000 2.513 337 V HA 0.576 4.697 4.120 0.001 0.000 0.299 337 V C -0.459 175.651 176.094 0.026 0.000 1.035 337 V CA -0.628 61.694 62.300 0.037 0.000 0.889 337 V CB 1.935 33.772 31.823 0.022 0.000 0.988 337 V HN 0.580 nan 8.190 nan 0.000 0.440 338 I N 3.447 124.032 120.570 0.024 0.000 2.433 338 I HA 0.743 4.913 4.170 0.001 0.000 0.292 338 I C 0.209 176.334 176.117 0.014 0.000 1.001 338 I CA -0.673 60.632 61.300 0.010 0.000 1.119 338 I CB 1.629 39.619 38.000 -0.016 0.000 1.289 338 I HN 0.752 nan 8.210 nan 0.000 0.438 339 A N 5.242 128.088 122.820 0.044 0.000 2.363 339 A HA 0.917 5.238 4.320 0.001 0.000 0.296 339 A C -0.437 177.207 177.584 0.099 0.000 1.237 339 A CA -0.329 51.766 52.037 0.097 0.000 0.773 339 A CB 1.127 20.253 19.000 0.208 0.000 1.153 339 A HN 0.915 nan 8.150 nan 0.000 0.473 340 A N 0.976 123.678 122.820 -0.196 0.000 2.602 340 A HA 0.851 5.171 4.320 0.001 0.000 0.290 340 A C 0.616 177.893 177.584 -0.511 0.000 1.114 340 A CA -0.061 51.866 52.037 -0.182 0.000 0.683 340 A CB 0.515 19.478 19.000 -0.062 0.000 1.281 340 A HN 2.601 nan 8.150 nan 0.000 0.416 341 G N -1.114 107.552 108.800 -0.223 0.000 2.272 341 G HA2 -0.196 3.764 3.960 0.001 0.000 0.280 341 G HA3 -0.196 3.764 3.960 0.001 0.000 0.280 341 G C 0.135 174.908 174.900 -0.210 0.000 1.067 341 G CA 0.636 45.645 45.100 -0.152 0.000 0.902 341 G HN 0.949 nan 8.290 nan 0.000 0.500 342 F N 0.822 120.741 119.950 -0.052 0.000 2.748 342 F HA 0.213 4.740 4.527 0.001 0.000 0.299 342 F C 2.012 177.796 175.800 -0.027 0.000 1.154 342 F CA 1.009 58.860 58.000 -0.247 0.000 1.446 342 F CB 0.254 38.942 39.000 -0.520 0.000 1.112 342 F HN 0.357 nan 8.300 nan 0.000 0.584 343 S N 0.004 115.799 115.700 0.157 0.000 3.587 343 S HA -0.175 4.295 4.470 0.001 0.000 0.337 343 S C 1.446 176.033 174.600 -0.023 0.000 1.119 343 S CA 0.581 58.864 58.200 0.139 0.000 0.976 343 S CB -1.897 61.456 63.200 0.256 0.000 0.922 343 S HN 1.052 nan 8.310 nan 0.000 0.503 344 G N 0.612 109.233 108.800 -0.300 0.000 2.148 344 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 344 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 344 G C -0.134 174.645 174.900 -0.202 0.000 0.981 344 G CA 1.066 45.569 45.100 -0.994 0.000 0.670 344 G HN 1.699 nan 8.290 nan 0.000 0.528 345 H N -4.202 114.894 119.070 0.042 0.000 2.904 345 H HA 0.514 5.071 4.556 0.001 0.000 0.242 345 H C 1.536 177.176 175.328 0.520 0.000 1.193 345 H CA 0.485 56.682 56.048 0.248 0.000 0.946 345 H CB 0.156 30.099 29.762 0.302 0.000 2.135 345 H HN 0.308 nan 8.280 nan 0.000 0.652 346 G N -0.058 108.815 108.800 0.122 0.000 2.662 346 G HA2 -0.124 3.836 3.960 0.001 0.000 0.212 346 G HA3 -0.124 3.836 3.960 0.001 0.000 0.212 346 G C 1.015 175.881 174.900 -0.058 0.000 1.141 346 G CA 0.084 45.107 45.100 -0.128 0.000 0.797 346 G HN 0.381 nan 8.290 nan 0.000 0.531 347 F N 2.737 122.654 119.950 -0.054 0.000 2.134 347 F HA -0.091 4.437 4.527 0.001 0.000 0.299 347 F C 2.844 178.675 175.800 0.051 0.000 1.097 347 F CA 1.983 59.955 58.000 -0.046 0.000 1.264 347 F CB 0.109 39.076 39.000 -0.055 0.000 1.001 347 F HN 0.217 nan 8.300 nan 0.000 0.479 348 K N -0.832 119.614 120.400 0.077 0.000 2.211 348 K HA -0.216 4.105 4.320 0.001 0.000 0.204 348 K C 1.474 178.036 176.600 -0.062 0.000 1.047 348 K CA 1.974 58.248 56.287 -0.021 0.000 0.935 348 K CB -1.007 31.330 32.500 -0.272 0.000 0.728 348 K HN 0.312 nan 8.250 nan 0.000 0.452 349 F N 2.126 122.100 119.950 0.039 0.000 2.765 349 F HA 0.091 4.619 4.527 0.001 0.000 0.302 349 F C 2.375 178.019 175.800 -0.260 0.000 1.111 349 F CA 0.387 58.345 58.000 -0.070 0.000 1.359 349 F CB 0.173 39.182 39.000 0.014 0.000 1.097 349 F HN 0.138 nan 8.300 nan 0.000 0.577 350 S N -0.265 115.318 115.700 -0.194 0.000 2.382 350 S HA -0.227 4.243 4.470 0.001 0.000 0.228 350 S C 2.272 176.638 174.600 -0.390 0.000 1.027 350 S CA 1.340 59.315 58.200 -0.375 0.000 0.991 350 S CB -1.062 61.781 63.200 -0.595 0.000 0.823 350 S HN 0.423 nan 8.310 nan 0.000 0.469 351 S N 2.327 117.622 115.700 -0.675 0.000 2.356 351 S HA 0.022 4.493 4.470 0.001 0.000 0.223 351 S C 2.180 176.490 174.600 -0.483 0.000 1.032 351 S CA 1.048 58.755 58.200 -0.822 0.000 1.005 351 S CB -1.727 60.454 63.200 -1.698 0.000 0.867 351 S HN 0.672 nan 8.310 nan 0.000 0.449 352 G N 1.256 109.811 108.800 -0.409 0.000 2.422 352 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 352 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 352 G C 1.452 176.225 174.900 -0.211 0.000 1.146 352 G CA 1.012 45.948 45.100 -0.272 0.000 0.769 352 G HN 0.485 nan 8.290 nan 0.000 0.547 353 V N 1.478 121.279 119.914 -0.187 0.000 2.427 353 V HA -0.038 4.083 4.120 0.001 0.000 0.248 353 V C 3.121 179.128 176.094 -0.146 0.000 1.051 353 V CA 1.805 64.016 62.300 -0.148 0.000 1.048 353 V CB -0.894 30.820 31.823 -0.183 0.000 0.666 353 V HN 0.436 nan 8.190 nan 0.000 0.456 354 G N -0.414 108.262 108.800 -0.206 0.000 2.440 354 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 354 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 354 G C 1.512 176.333 174.900 -0.132 0.000 1.154 354 G CA 1.082 46.063 45.100 -0.198 0.000 0.767 354 G HN 0.586 nan 8.290 nan 0.000 0.552 355 E N -0.124 120.009 120.200 -0.112 0.000 2.051 355 E HA -0.113 4.237 4.350 0.001 0.000 0.192 355 E C 2.648 179.258 176.600 0.016 0.000 0.991 355 E CA 1.226 57.605 56.400 -0.035 0.000 0.799 355 E CB -0.146 29.563 29.700 0.014 0.000 0.748 355 E HN 0.224 nan 8.360 nan 0.000 0.449 356 V N 1.342 121.275 119.914 0.032 0.000 2.287 356 V HA -0.294 3.826 4.120 0.001 0.000 0.248 356 V C 2.491 178.600 176.094 0.026 0.000 1.053 356 V CA 1.801 64.146 62.300 0.075 0.000 1.027 356 V CB -0.511 31.350 31.823 0.063 0.000 0.646 356 V HN 0.354 nan 8.190 nan 0.000 0.447 357 L N -0.207 121.011 121.223 -0.010 0.000 2.046 357 L HA -0.178 4.162 4.340 0.001 0.000 0.208 357 L C 2.714 179.572 176.870 -0.020 0.000 1.077 357 L CA 1.837 56.669 54.840 -0.014 0.000 0.747 357 L CB -0.744 41.297 42.059 -0.031 0.000 0.896 357 L HN 0.380 nan 8.230 nan 0.000 0.432 358 S N -0.522 115.157 115.700 -0.036 0.000 2.356 358 S HA -0.239 4.232 4.470 0.001 0.000 0.223 358 S C 1.997 176.583 174.600 -0.024 0.000 1.032 358 S CA 1.503 59.678 58.200 -0.042 0.000 1.005 358 S CB -0.067 63.094 63.200 -0.064 0.000 0.867 358 S HN 0.445 nan 8.310 nan 0.000 0.449 359 Q N 0.262 120.054 119.800 -0.012 0.000 2.050 359 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 359 Q C 2.342 178.341 176.000 -0.001 0.000 0.980 359 Q CA 1.573 57.372 55.803 -0.008 0.000 0.840 359 Q CB -0.320 28.417 28.738 -0.002 0.000 0.898 359 Q HN 0.509 nan 8.270 nan 0.000 0.424 360 L N 0.109 121.337 121.223 0.009 0.000 2.042 360 L HA -0.214 4.127 4.340 0.001 0.000 0.210 360 L C 2.487 179.363 176.870 0.010 0.000 1.076 360 L CA 1.045 55.893 54.840 0.013 0.000 0.749 360 L CB -0.585 41.487 42.059 0.022 0.000 0.893 360 L HN 0.242 nan 8.230 nan 0.000 0.432 361 A N -0.122 122.700 122.820 0.003 0.000 1.898 361 A HA -0.104 4.217 4.320 0.001 0.000 0.216 361 A C 2.191 179.776 177.584 0.002 0.000 1.181 361 A CA 1.269 53.307 52.037 0.002 0.000 0.620 361 A CB -0.489 18.506 19.000 -0.007 0.000 0.819 361 A HN 0.372 nan 8.150 nan 0.000 0.442 362 L N -0.848 120.372 121.223 -0.004 0.000 2.209 362 L HA -0.020 4.321 4.340 0.001 0.000 0.207 362 L C 2.417 179.287 176.870 -0.001 0.000 1.094 362 L CA 1.635 56.473 54.840 -0.004 0.000 0.790 362 L CB -0.144 41.907 42.059 -0.013 0.000 0.932 362 L HN 0.640 nan 8.230 nan 0.000 0.447 363 T N -5.930 108.623 114.554 -0.002 0.000 2.986 363 T HA 0.279 4.629 4.350 0.001 0.000 0.264 363 T C 1.384 176.085 174.700 0.002 0.000 0.964 363 T CA 0.506 62.605 62.100 -0.003 0.000 0.895 363 T CB 1.053 69.915 68.868 -0.010 0.000 1.163 363 T HN 0.301 nan 8.240 nan 0.000 0.517 364 G N 1.679 110.483 108.800 0.006 0.000 2.184 364 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 364 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 364 G C -0.086 174.819 174.900 0.009 0.000 0.975 364 G CA 0.586 45.693 45.100 0.011 0.000 0.642 364 G HN 0.767 nan 8.290 nan 0.000 0.536 365 K N -1.083 119.318 120.400 0.003 0.000 2.495 365 K HA 0.732 5.052 4.320 0.001 0.000 0.268 365 K C -1.007 175.592 176.600 -0.003 0.000 1.008 365 K CA -0.378 55.908 56.287 -0.001 0.000 0.882 365 K CB 2.178 34.672 32.500 -0.010 0.000 1.443 365 K HN 0.150 nan 8.250 nan 0.000 0.447 366 T N -0.411 114.141 114.554 -0.004 0.000 2.903 366 T HA 0.118 4.468 4.350 0.001 0.000 0.299 366 T C 0.419 175.079 174.700 -0.067 0.000 1.093 366 T CA -0.574 61.518 62.100 -0.013 0.000 1.002 366 T CB 1.460 70.360 68.868 0.054 0.000 1.127 366 T HN 0.744 nan 8.240 nan 0.000 0.488 367 E N 1.362 121.457 120.200 -0.176 0.000 2.274 367 E HA -0.056 4.295 4.350 0.001 0.000 0.194 367 E C -0.154 176.288 176.600 -0.264 0.000 0.996 367 E CA 0.756 57.006 56.400 -0.250 0.000 0.840 367 E CB -0.273 29.223 29.700 -0.341 0.000 0.772 367 E HN 0.721 nan 8.360 nan 0.000 0.491 368 H N 0.874 119.942 119.070 -0.003 0.000 2.562 368 H HA 0.142 4.698 4.556 0.001 0.000 0.352 368 H C -0.578 174.747 175.328 -0.005 0.000 1.125 368 H CA -0.540 55.509 56.048 0.002 0.000 1.379 368 H CB 0.898 30.671 29.762 0.018 0.000 1.464 368 H HN -0.000 nan 8.280 nan 0.000 0.563 369 D N 2.793 123.257 120.400 0.107 0.000 2.336 369 D HA 0.017 4.658 4.640 0.001 0.000 0.249 369 D C 0.409 176.701 176.300 -0.013 0.000 1.213 369 D CA -0.203 53.803 54.000 0.011 0.000 0.870 369 D CB 0.206 40.986 40.800 -0.034 0.000 1.076 369 D HN 0.621 nan 8.370 nan 0.000 0.483 370 I N 0.853 121.420 120.570 -0.004 0.000 3.936 370 I HA 0.135 4.306 4.170 0.001 0.000 0.330 370 I C 1.431 177.470 176.117 -0.131 0.000 1.509 370 I CA -0.464 60.853 61.300 0.029 0.000 1.126 370 I CB 0.163 38.291 38.000 0.214 0.000 1.115 370 I HN 0.155 nan 8.210 nan 0.000 0.424 371 S N 2.888 118.471 115.700 -0.196 0.000 2.387 371 S HA -0.247 4.223 4.470 0.001 0.000 0.230 371 S C 1.938 176.351 174.600 -0.313 0.000 1.035 371 S CA 1.676 59.756 58.200 -0.200 0.000 1.014 371 S CB -0.986 62.111 63.200 -0.171 0.000 0.836 371 S HN 0.793 nan 8.310 nan 0.000 0.466 372 I N -2.809 117.406 120.570 -0.593 0.000 3.001 372 I HA 0.168 4.339 4.170 0.001 0.000 0.268 372 I C 0.883 176.585 176.117 -0.691 0.000 1.267 372 I CA 0.844 61.691 61.300 -0.756 0.000 1.472 372 I CB -0.542 36.821 38.000 -1.062 0.000 1.089 372 I HN 0.088 nan 8.210 nan 0.000 0.468 373 F N 0.972 120.805 119.950 -0.194 0.000 2.639 373 F HA 0.346 4.873 4.527 0.001 0.000 0.302 373 F C 1.425 177.177 175.800 -0.080 0.000 1.097 373 F CA -0.914 57.011 58.000 -0.125 0.000 1.294 373 F CB -0.713 38.226 39.000 -0.102 0.000 1.027 373 F HN -0.058 nan 8.300 nan 0.000 0.550 374 S N 1.120 116.831 115.700 0.018 0.000 2.552 374 S HA 0.021 4.491 4.470 0.001 0.000 0.289 374 S C 1.523 176.128 174.600 0.008 0.000 1.304 374 S CA -0.310 57.893 58.200 0.005 0.000 1.063 374 S CB 0.318 63.497 63.200 -0.035 0.000 0.848 374 S HN 0.430 nan 8.310 nan 0.000 0.499 375 I N 4.260 124.828 120.570 -0.002 0.000 3.001 375 I HA -0.077 4.094 4.170 0.001 0.000 0.268 375 I C 1.206 177.305 176.117 -0.029 0.000 1.267 375 I CA 1.009 62.295 61.300 -0.023 0.000 1.472 375 I CB -0.139 37.832 38.000 -0.049 0.000 1.089 375 I HN 0.732 nan 8.210 nan 0.000 0.468 376 N N 0.421 119.106 118.700 -0.026 0.000 2.280 376 N HA 0.028 4.768 4.740 0.001 0.000 0.192 376 N C 0.042 175.538 175.510 -0.023 0.000 1.109 376 N CA -0.319 52.715 53.050 -0.027 0.000 0.855 376 N CB 0.173 38.644 38.487 -0.027 0.000 0.974 376 N HN 0.310 nan 8.380 nan 0.000 0.482 377 R N 1.533 122.021 120.500 -0.020 0.000 2.590 377 R HA 0.164 4.504 4.340 0.001 0.000 0.274 377 R C -1.806 174.489 176.300 -0.008 0.000 1.061 377 R CA -1.066 55.023 56.100 -0.019 0.000 1.081 377 R CB 0.096 30.383 30.300 -0.022 0.000 0.984 377 R HN -0.067 nan 8.270 nan 0.000 0.448 378 P HA -0.174 nan 4.420 nan 0.000 0.218 378 P C 0.984 178.288 177.300 0.005 0.000 1.149 378 P CA 1.633 64.731 63.100 -0.003 0.000 0.817 378 P CB 0.018 31.716 31.700 -0.005 0.000 0.785 379 A N -0.602 122.226 122.820 0.014 0.000 2.121 379 A HA -0.085 4.236 4.320 0.001 0.000 0.218 379 A C 2.109 179.709 177.584 0.026 0.000 1.154 379 A CA 0.739 52.791 52.037 0.024 0.000 0.679 379 A CB -1.372 17.653 19.000 0.042 0.000 0.795 379 A HN 0.123 nan 8.150 nan 0.000 0.458 380 L N -1.316 119.921 121.223 0.024 0.000 2.141 380 L HA 0.015 4.356 4.340 0.001 0.000 0.209 380 L C 0.547 177.423 176.870 0.010 0.000 1.094 380 L CA 1.576 56.428 54.840 0.021 0.000 0.763 380 L CB -0.353 41.716 42.059 0.016 0.000 0.908 380 L HN 0.380 nan 8.230 nan 0.000 0.437 381 K N 0.544 120.947 120.400 0.005 0.000 3.117 381 K HA -0.205 4.115 4.320 0.001 0.000 0.269 381 K C 0.105 176.703 176.600 -0.005 0.000 1.098 381 K CA 0.867 57.155 56.287 0.001 0.000 0.785 381 K CB -1.746 30.756 32.500 0.004 0.000 1.242 381 K HN 0.473 nan 8.250 nan 0.000 0.491 382 E N 1.141 121.334 120.200 -0.011 0.000 2.313 382 E HA 0.517 4.868 4.350 0.001 0.000 0.272 382 E C -0.158 176.428 176.600 -0.024 0.000 1.038 382 E CA 0.342 56.729 56.400 -0.022 0.000 0.863 382 E CB 1.140 30.820 29.700 -0.034 0.000 1.060 382 E HN 0.309 nan 8.360 nan 0.000 0.402 383 S N 2.589 118.273 115.700 -0.027 0.000 2.643 383 S HA 0.515 4.986 4.470 0.001 0.000 0.270 383 S C -0.661 173.922 174.600 -0.027 0.000 1.166 383 S CA -0.958 57.227 58.200 -0.024 0.000 0.815 383 S CB 0.496 63.689 63.200 -0.012 0.000 1.139 383 S HN 0.394 nan 8.310 nan 0.000 0.472 384 L N 1.484 122.697 121.223 -0.017 0.000 2.334 384 L HA 0.568 4.908 4.340 0.001 0.000 0.277 384 L C 0.599 177.478 176.870 0.014 0.000 1.075 384 L CA -0.614 54.225 54.840 -0.002 0.000 0.804 384 L CB 1.277 43.340 42.059 0.007 0.000 1.174 384 L HN 0.760 nan 8.230 nan 0.000 0.438 385 Q N 0.000 119.818 119.800 0.030 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 385 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481