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 1el9_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSXGXAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETXEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE XGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFXVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YXPGANGELK RGAVCXYTKT 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 58.163 58.200 -0.061 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 2 T N 2.083 116.647 114.554 0.017 0.000 2.807 2 T HA 0.572 4.922 4.350 0.001 0.000 0.279 2 T C -1.004 173.753 174.700 0.094 0.000 0.993 2 T CA -0.303 61.835 62.100 0.064 0.000 0.970 2 T CB 1.576 70.564 68.868 0.201 0.000 0.950 2 T HN 0.317 nan 8.240 nan 0.000 0.441 3 H N 1.547 120.513 119.070 -0.173 0.000 2.479 3 H HA 0.703 5.259 4.556 0.001 0.000 0.335 3 H C -1.322 173.770 175.328 -0.393 0.000 1.142 3 H CA -0.569 55.403 56.048 -0.127 0.000 1.234 3 H CB 0.599 30.314 29.762 -0.079 0.000 1.503 3 H HN 0.479 nan 8.280 nan 0.000 0.510 4 F N 1.031 120.701 119.950 -0.468 0.000 2.650 4 F HA 0.180 4.707 4.527 0.001 0.000 0.320 4 F C 0.850 176.434 175.800 -0.360 0.000 1.091 4 F CA -0.739 57.106 58.000 -0.258 0.000 0.962 4 F CB 1.775 40.684 39.000 -0.152 0.000 1.363 4 F HN 0.552 nan 8.300 nan 0.000 0.482 5 D N 0.047 120.489 120.400 0.071 0.000 2.120 5 D HA 0.081 4.721 4.640 0.001 0.000 0.202 5 D C -0.129 176.183 176.300 0.019 0.000 0.972 5 D CA 1.565 55.589 54.000 0.040 0.000 0.837 5 D CB 0.356 41.193 40.800 0.061 0.000 0.989 5 D HN 0.015 nan 8.370 nan 0.000 0.469 6 V N 0.935 120.871 119.914 0.037 0.000 2.841 6 V HA 0.387 4.507 4.120 0.001 0.000 0.310 6 V C -0.398 175.665 176.094 -0.052 0.000 1.090 6 V CA -0.762 61.535 62.300 -0.006 0.000 0.930 6 V CB 2.896 34.709 31.823 -0.017 0.000 1.014 6 V HN -0.108 nan 8.190 nan 0.000 0.425 7 I N 3.543 124.076 120.570 -0.062 0.000 2.433 7 I HA 0.552 4.722 4.170 0.001 0.000 0.292 7 I C -0.841 175.227 176.117 -0.081 0.000 1.001 7 I CA -0.903 60.324 61.300 -0.122 0.000 1.119 7 I CB 2.192 40.149 38.000 -0.072 0.000 1.289 7 I HN 0.280 nan 8.210 nan 0.000 0.438 8 V N 7.104 126.949 119.914 -0.115 0.000 2.357 8 V HA 0.304 4.424 4.120 0.001 0.000 0.284 8 V C -0.082 175.980 176.094 -0.053 0.000 1.018 8 V CA -0.700 61.560 62.300 -0.068 0.000 0.841 8 V CB 1.829 33.604 31.823 -0.080 0.000 0.991 8 V HN 0.370 nan 8.190 nan 0.000 0.437 9 V N 4.314 124.238 119.914 0.016 0.000 2.348 9 V HA 0.783 4.903 4.120 0.001 0.000 0.270 9 V C 0.705 176.828 176.094 0.048 0.000 1.037 9 V CA 0.437 62.765 62.300 0.046 0.000 0.872 9 V CB 0.756 32.695 31.823 0.193 0.000 1.002 9 V HN 1.248 nan 8.190 nan 0.000 0.464 10 G N 4.499 113.304 108.800 0.007 0.000 2.721 10 G HA2 0.153 4.113 3.960 0.001 0.000 0.462 10 G HA3 0.153 4.113 3.960 0.001 0.000 0.462 10 G C -0.032 174.891 174.900 0.038 0.000 1.062 10 G CA -0.311 44.815 45.100 0.043 0.000 1.233 10 G HN 1.397 nan 8.290 nan 0.000 0.545 11 A N 1.345 124.180 122.820 0.025 0.000 3.197 11 A HA 0.737 5.057 4.320 0.001 0.000 0.263 11 A C 1.467 179.075 177.584 0.041 0.000 1.524 11 A CA 1.221 53.264 52.037 0.010 0.000 1.176 11 A CB -0.286 18.701 19.000 -0.023 0.000 1.096 11 A HN 1.866 nan 8.150 nan 0.000 0.655 12 G N -0.377 108.470 108.800 0.078 0.000 3.022 12 G HA2 0.415 4.375 3.960 0.001 0.000 0.157 12 G HA3 0.415 4.375 3.960 0.001 0.000 0.157 12 G C 0.561 175.460 174.900 -0.001 0.000 1.468 12 G CA 0.116 45.263 45.100 0.079 0.000 1.058 12 G HN 0.425 nan 8.290 nan 0.000 0.581 18 A N 0.420 123.100 122.820 -0.233 0.000 1.930 18 A HA 0.301 4.622 4.320 0.001 0.000 0.217 18 A C 2.289 179.793 177.584 -0.134 0.000 1.175 18 A CA 2.339 54.276 52.037 -0.166 0.000 0.627 18 A CB -1.201 17.726 19.000 -0.122 0.000 0.815 18 A HN 1.335 nan 8.150 nan 0.000 0.443 19 G N -1.380 107.353 108.800 -0.110 0.000 2.418 19 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 19 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 19 G C 1.557 176.428 174.900 -0.048 0.000 1.158 19 G CA 1.304 46.360 45.100 -0.074 0.000 0.771 19 G HN 0.670 nan 8.290 nan 0.000 0.545 20 Y N 0.858 121.036 120.300 -0.203 0.000 2.200 20 Y HA -0.101 4.450 4.550 0.001 0.000 0.290 20 Y C 2.947 178.756 175.900 -0.152 0.000 1.137 20 Y CA 2.004 60.004 58.100 -0.167 0.000 1.163 20 Y CB -0.018 38.279 38.460 -0.271 0.000 0.988 20 Y HN 0.136 nan 8.280 nan 0.000 0.518 21 Q N 0.516 120.141 119.800 -0.293 0.000 2.124 21 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 21 Q C 2.396 178.246 176.000 -0.251 0.000 0.977 21 Q CA 1.681 57.284 55.803 -0.333 0.000 0.850 21 Q CB -0.346 28.281 28.738 -0.186 0.000 0.901 21 Q HN 0.580 nan 8.270 nan 0.000 0.429 22 L N -0.085 121.034 121.223 -0.173 0.000 2.005 22 L HA -0.123 4.217 4.340 0.001 0.000 0.207 22 L C 2.504 179.306 176.870 -0.114 0.000 1.072 22 L CA 1.088 55.858 54.840 -0.117 0.000 0.744 22 L CB -0.666 41.344 42.059 -0.082 0.000 0.895 22 L HN 0.108 nan 8.230 nan 0.000 0.433 23 A N -0.120 122.630 122.820 -0.117 0.000 1.933 23 A HA -0.264 4.056 4.320 0.001 0.000 0.218 23 A C 2.338 179.847 177.584 -0.125 0.000 1.175 23 A CA 1.885 53.871 52.037 -0.085 0.000 0.628 23 A CB -0.487 18.485 19.000 -0.048 0.000 0.814 23 A HN 0.299 nan 8.150 nan 0.000 0.444 24 K N -0.525 119.728 120.400 -0.245 0.000 2.211 24 K HA -0.171 4.149 4.320 0.001 0.000 0.204 24 K C 1.604 178.114 176.600 -0.149 0.000 1.047 24 K CA 1.626 57.757 56.287 -0.260 0.000 0.935 24 K CB -0.116 32.095 32.500 -0.481 0.000 0.728 24 K HN 0.645 nan 8.250 nan 0.000 0.452 25 Q N -1.137 118.587 119.800 -0.127 0.000 2.280 25 Q HA 0.110 4.450 4.340 0.001 0.000 0.202 25 Q C 0.482 176.453 176.000 -0.048 0.000 0.903 25 Q CA 0.360 56.116 55.803 -0.078 0.000 0.948 25 Q CB 0.992 29.686 28.738 -0.073 0.000 1.058 25 Q HN 0.529 nan 8.270 nan 0.000 0.493 26 G N 0.674 109.448 108.800 -0.043 0.000 2.155 26 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 26 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 26 G C 0.175 175.072 174.900 -0.006 0.000 0.983 26 G CA 0.065 45.154 45.100 -0.018 0.000 0.676 26 G HN 0.257 nan 8.290 nan 0.000 0.528 27 V N 1.084 120.990 119.914 -0.014 0.000 2.455 27 V HA 0.251 4.371 4.120 0.001 0.000 0.273 27 V C 1.130 177.242 176.094 0.030 0.000 1.045 27 V CA -0.085 62.217 62.300 0.004 0.000 0.976 27 V CB 1.487 33.303 31.823 -0.012 0.000 0.993 27 V HN 0.410 nan 8.190 nan 0.000 0.475 28 K N 3.998 124.436 120.400 0.063 0.000 2.382 28 K HA 0.175 4.495 4.320 0.001 0.000 0.286 28 K C -0.205 176.509 176.600 0.191 0.000 1.062 28 K CA 0.123 56.487 56.287 0.128 0.000 1.000 28 K CB 0.085 32.654 32.500 0.116 0.000 0.954 28 K HN 0.807 nan 8.250 nan 0.000 0.470 29 T N 4.808 119.446 114.554 0.139 0.000 2.856 29 T HA 0.376 4.726 4.350 0.001 0.000 0.283 29 T C -1.196 173.375 174.700 -0.216 0.000 1.008 29 T CA -0.761 61.339 62.100 -0.001 0.000 0.997 29 T CB 1.223 70.061 68.868 -0.050 0.000 0.992 29 T HN 0.484 nan 8.240 nan 0.000 0.454 30 L N 3.728 124.616 121.223 -0.559 0.000 2.356 30 L HA 0.732 5.073 4.340 0.001 0.000 0.277 30 L C -1.825 174.749 176.870 -0.494 0.000 0.996 30 L CA -0.628 53.671 54.840 -0.901 0.000 0.822 30 L CB 0.978 41.933 42.059 -1.839 0.000 1.256 30 L HN 0.532 nan 8.230 nan 0.000 0.413 31 L N 5.839 126.843 121.223 -0.365 0.000 2.333 31 L HA 0.693 5.033 4.340 0.001 0.000 0.280 31 L C -0.787 175.932 176.870 -0.251 0.000 1.004 31 L CA -0.497 54.199 54.840 -0.240 0.000 0.820 31 L CB 2.048 44.017 42.059 -0.151 0.000 1.247 31 L HN 0.351 nan 8.230 nan 0.000 0.416 32 V N 1.623 121.406 119.914 -0.219 0.000 2.448 32 V HA 0.517 4.637 4.120 0.001 0.000 0.295 32 V C -0.885 175.112 176.094 -0.162 0.000 1.025 32 V CA -0.530 61.640 62.300 -0.217 0.000 0.859 32 V CB 1.842 33.525 31.823 -0.235 0.000 0.988 32 V HN 0.706 nan 8.190 nan 0.000 0.431 33 D N 2.435 122.728 120.400 -0.179 0.000 2.671 33 D HA 0.691 5.332 4.640 0.001 0.000 0.232 33 D C 0.758 176.866 176.300 -0.321 0.000 1.114 33 D CA -0.077 53.814 54.000 -0.181 0.000 0.858 33 D CB 2.400 43.148 40.800 -0.087 0.000 1.544 33 D HN 0.553 nan 8.370 nan 0.000 0.471 34 A N 2.164 124.695 122.820 -0.482 0.000 2.067 34 A HA 0.080 4.400 4.320 0.001 0.000 0.219 34 A C 0.205 177.078 177.584 -1.184 0.000 1.158 34 A CA 1.188 52.703 52.037 -0.870 0.000 0.661 34 A CB -0.353 17.913 19.000 -1.224 0.000 0.801 34 A HN 0.469 nan 8.150 nan 0.000 0.452 35 F N -2.212 117.507 119.950 -0.385 0.000 3.208 35 F HA 0.514 5.042 4.527 0.001 0.000 0.286 35 F C -0.321 175.133 175.800 -0.576 0.000 1.532 35 F CA -1.109 56.603 58.000 -0.480 0.000 1.004 35 F CB 0.358 38.929 39.000 -0.715 0.000 1.777 35 F HN -0.138 nan 8.300 nan 0.000 0.384 36 D N 0.801 121.129 120.400 -0.121 0.000 2.408 36 D HA 0.380 5.020 4.640 0.001 0.000 0.261 36 D C -2.865 173.546 176.300 0.185 0.000 1.190 36 D CA -2.235 51.713 54.000 -0.087 0.000 0.910 36 D CB 0.895 41.629 40.800 -0.110 0.000 1.097 36 D HN -0.093 nan 8.370 nan 0.000 0.522 37 P HA 0.203 nan 4.420 nan 0.000 0.268 37 P C -2.478 174.847 177.300 0.042 0.000 1.204 37 P CA -0.969 62.239 63.100 0.179 0.000 0.768 37 P CB 0.254 32.007 31.700 0.088 0.000 0.842 38 P HA 0.207 nan 4.420 nan 0.000 0.277 38 P C -0.914 176.481 177.300 0.158 0.000 1.240 38 P CA 0.051 63.147 63.100 -0.007 0.000 0.798 38 P CB 0.800 32.444 31.700 -0.094 0.000 0.979 39 H N -2.118 117.157 119.070 0.342 0.000 3.038 39 H HA 0.599 5.155 4.556 0.001 0.000 0.289 39 H C 0.255 175.483 175.328 -0.166 0.000 1.510 39 H CA -0.615 55.462 56.048 0.049 0.000 1.227 39 H CB 0.080 29.841 29.762 -0.003 0.000 1.880 39 H HN 0.290 nan 8.280 nan 0.000 0.594 40 T N -2.955 111.499 114.554 -0.166 0.000 3.215 40 T HA 0.274 4.624 4.350 0.001 0.000 0.271 40 T C -0.180 174.142 174.700 -0.629 0.000 1.012 40 T CA -0.166 61.466 62.100 -0.780 0.000 0.899 40 T CB -1.080 67.418 68.868 -0.616 0.000 1.089 40 T HN 0.639 nan 8.240 nan 0.000 0.552 41 N N 0.133 118.765 118.700 -0.113 0.000 2.205 41 N HA 0.347 5.088 4.740 0.001 0.000 0.201 41 N C 1.196 176.879 175.510 0.287 0.000 1.128 41 N CA -0.188 52.801 53.050 -0.103 0.000 0.867 41 N CB 0.711 38.743 38.487 -0.758 0.000 0.996 41 N HN 0.493 nan 8.380 nan 0.000 0.503 42 G N -0.407 108.547 108.800 0.258 0.000 3.134 42 G HA2 0.221 4.181 3.960 0.001 0.000 0.158 42 G HA3 0.221 4.181 3.960 0.001 0.000 0.158 42 G C 0.143 175.130 174.900 0.145 0.000 1.334 42 G CA -0.299 44.986 45.100 0.308 0.000 1.001 42 G HN 0.066 nan 8.290 nan 0.000 0.600 43 S N -0.091 115.648 115.700 0.066 0.000 2.650 43 S HA 0.164 4.634 4.470 0.001 0.000 0.240 43 S C 0.868 175.509 174.600 0.068 0.000 1.007 43 S CA -0.269 57.994 58.200 0.106 0.000 0.984 43 S CB -0.146 63.166 63.200 0.187 0.000 0.910 43 S HN 0.721 nan 8.310 nan 0.000 0.509 44 H N 0.335 119.469 119.070 0.107 0.000 2.755 44 H HA 0.265 4.821 4.556 0.001 0.000 0.273 44 H C 0.532 175.786 175.328 -0.123 0.000 1.055 44 H CA -0.386 55.638 56.048 -0.039 0.000 1.191 44 H CB -0.030 29.738 29.762 0.010 0.000 1.536 44 H HN 0.485 nan 8.280 nan 0.000 0.529 45 H N 0.020 119.018 119.070 -0.119 0.000 2.523 45 H HA 0.431 4.987 4.556 0.001 0.000 0.317 45 H C 0.997 176.285 175.328 -0.067 0.000 1.511 45 H CA -0.063 55.940 56.048 -0.074 0.000 1.499 45 H CB 0.544 30.262 29.762 -0.073 0.000 1.742 45 H HN 0.213 nan 8.280 nan 0.000 0.750 46 G N -0.485 108.280 108.800 -0.057 0.000 2.159 46 G HA2 -0.306 3.655 3.960 0.001 0.000 0.227 46 G HA3 -0.306 3.655 3.960 0.001 0.000 0.227 46 G C 0.218 175.105 174.900 -0.022 0.000 0.986 46 G CA 1.135 46.204 45.100 -0.052 0.000 0.651 46 G HN 0.938 nan 8.290 nan 0.000 0.523 47 D N -1.625 118.737 120.400 -0.063 0.000 3.671 47 D HA -0.210 4.430 4.640 0.001 0.000 0.204 47 D C 1.012 177.184 176.300 -0.213 0.000 1.267 47 D CA 3.860 57.815 54.000 -0.075 0.000 2.305 47 D CB -1.412 39.410 40.800 0.037 0.000 1.237 47 D HN 1.583 nan 8.370 nan 0.000 0.443 48 T N -1.431 112.886 114.554 -0.396 0.000 2.912 48 T HA 0.855 5.206 4.350 0.001 0.000 0.288 48 T C -0.546 173.798 174.700 -0.595 0.000 1.030 48 T CA -0.960 60.743 62.100 -0.661 0.000 1.020 48 T CB 2.534 70.823 68.868 -0.966 0.000 1.056 48 T HN 0.200 nan 8.240 nan 0.000 0.480 49 R N 1.359 121.660 120.500 -0.333 0.000 2.604 49 R HA 0.468 4.808 4.340 0.001 0.000 0.281 49 R C -0.857 175.540 176.300 0.162 0.000 1.020 49 R CA -0.695 55.391 56.100 -0.023 0.000 0.899 49 R CB 2.035 32.195 30.300 -0.234 0.000 1.205 49 R HN 0.757 nan 8.270 nan 0.000 0.450 50 I N 3.391 124.064 120.570 0.172 0.000 2.519 50 I HA 0.321 4.491 4.170 0.001 0.000 0.287 50 I C 0.516 176.612 176.117 -0.036 0.000 1.047 50 I CA -0.393 60.888 61.300 -0.033 0.000 1.381 50 I CB 1.004 38.840 38.000 -0.274 0.000 1.417 50 I HN 0.445 nan 8.210 nan 0.000 0.540 51 I N 6.590 127.139 120.570 -0.035 0.000 2.466 51 I HA 0.447 4.618 4.170 0.001 0.000 0.289 51 I C -0.741 175.303 176.117 -0.122 0.000 1.026 51 I CA -0.449 60.820 61.300 -0.053 0.000 1.078 51 I CB 0.927 38.925 38.000 -0.004 0.000 1.249 51 I HN 0.599 nan 8.210 nan 0.000 0.429 52 R N 4.746 125.183 120.500 -0.104 0.000 2.854 52 R HA 0.521 4.861 4.340 0.001 0.000 0.271 52 R C -0.381 175.886 176.300 -0.055 0.000 0.996 52 R CA -0.559 55.459 56.100 -0.137 0.000 0.961 52 R CB 1.833 32.164 30.300 0.053 0.000 1.182 52 R HN 0.739 nan 8.270 nan 0.000 0.479 53 H N -0.131 118.983 119.070 0.073 0.000 2.426 53 H HA 0.273 4.829 4.556 0.001 0.000 0.286 53 H C 0.106 175.496 175.328 0.105 0.000 0.990 53 H CA -0.013 56.071 56.048 0.060 0.000 1.237 53 H CB 0.519 30.297 29.762 0.028 0.000 1.466 53 H HN 0.532 nan 8.280 nan 0.000 0.525 54 A N 1.504 124.435 122.820 0.185 0.000 2.444 54 A HA 0.075 4.395 4.320 0.001 0.000 0.287 54 A C -1.164 176.511 177.584 0.153 0.000 1.195 54 A CA 0.197 52.310 52.037 0.127 0.000 0.858 54 A CB -1.105 17.925 19.000 0.050 0.000 1.117 54 A HN 0.466 nan 8.150 nan 0.000 0.521 55 Y N 2.500 122.811 120.300 0.018 0.000 2.425 55 Y HA 0.359 4.909 4.550 0.001 0.000 0.347 55 Y C 1.537 177.404 175.900 -0.054 0.000 0.976 55 Y CA 0.098 58.208 58.100 0.017 0.000 1.190 55 Y CB 1.275 39.819 38.460 0.139 0.000 1.136 55 Y HN 0.756 nan 8.280 nan 0.000 0.517 56 G N 2.939 111.455 108.800 -0.474 0.000 2.443 56 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 56 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 56 G C 1.080 175.875 174.900 -0.174 0.000 1.131 56 G CA 0.519 45.288 45.100 -0.552 0.000 0.775 56 G HN 0.624 nan 8.290 nan 0.000 0.547 57 E N -0.323 119.698 120.200 -0.298 0.000 2.418 57 E HA 0.340 4.690 4.350 0.001 0.000 0.197 57 E C 1.031 177.728 176.600 0.162 0.000 1.026 57 E CA 0.762 57.075 56.400 -0.145 0.000 0.862 57 E CB 0.184 29.595 29.700 -0.482 0.000 0.799 57 E HN 0.423 nan 8.360 nan 0.000 0.518 58 G N 0.124 109.057 108.800 0.221 0.000 2.226 58 G HA2 -0.033 3.928 3.960 0.001 0.000 0.257 58 G HA3 -0.033 3.928 3.960 0.001 0.000 0.257 58 G C 0.040 175.171 174.900 0.385 0.000 1.732 58 G CA -0.430 44.864 45.100 0.324 0.000 0.914 58 G HN 0.104 nan 8.290 nan 0.000 0.742 59 R N 0.584 121.223 120.500 0.232 0.000 2.193 59 R HA -0.094 4.247 4.340 0.001 0.000 0.229 59 R C 1.304 177.722 176.300 0.197 0.000 1.110 59 R CA 2.009 58.246 56.100 0.228 0.000 0.988 59 R CB -0.153 30.282 30.300 0.224 0.000 0.871 59 R HN 0.483 nan 8.270 nan 0.000 0.458 60 E N 0.404 120.675 120.200 0.117 0.000 2.401 60 E HA -0.142 4.208 4.350 0.001 0.000 0.199 60 E C 0.817 177.346 176.600 -0.118 0.000 1.023 60 E CA 0.998 57.365 56.400 -0.054 0.000 0.859 60 E CB -0.405 29.142 29.700 -0.255 0.000 0.780 60 E HN 0.552 nan 8.360 nan 0.000 0.523 61 Y N -0.355 119.930 120.300 -0.026 0.000 2.517 61 Y HA -0.010 4.541 4.550 0.001 0.000 0.281 61 Y C 1.991 177.894 175.900 0.005 0.000 1.125 61 Y CA 0.029 58.100 58.100 -0.047 0.000 1.283 61 Y CB 0.163 38.575 38.460 -0.080 0.000 1.042 61 Y HN -0.089 nan 8.280 nan 0.000 0.547 62 V N 1.279 121.237 119.914 0.073 0.000 2.250 62 V HA -0.299 3.821 4.120 0.001 0.000 0.250 62 V C -0.335 175.734 176.094 -0.042 0.000 1.060 62 V CA 2.254 64.497 62.300 -0.096 0.000 1.030 62 V CB -1.791 29.636 31.823 -0.659 0.000 0.643 62 V HN 0.290 nan 8.190 nan 0.000 0.445 63 P HA -0.176 nan 4.420 nan 0.000 0.215 63 P C 1.922 179.291 177.300 0.115 0.000 1.157 63 P CA 1.319 64.441 63.100 0.036 0.000 0.874 63 P CB -0.115 31.615 31.700 0.050 0.000 0.790 64 L N -0.682 120.657 121.223 0.194 0.000 2.141 64 L HA -0.058 4.282 4.340 0.001 0.000 0.209 64 L C 2.203 179.296 176.870 0.371 0.000 1.094 64 L CA 1.825 56.842 54.840 0.295 0.000 0.763 64 L CB -1.515 40.707 42.059 0.272 0.000 0.908 64 L HN -0.127 nan 8.230 nan 0.000 0.437 65 A N -0.794 122.269 122.820 0.404 0.000 1.898 65 A HA -0.128 4.192 4.320 0.001 0.000 0.216 65 A C 2.224 179.831 177.584 0.039 0.000 1.181 65 A CA 1.766 53.926 52.037 0.206 0.000 0.620 65 A CB -0.707 18.392 19.000 0.165 0.000 0.819 65 A HN 0.468 nan 8.150 nan 0.000 0.442 66 L N -1.239 119.973 121.223 -0.019 0.000 2.072 66 L HA -0.119 4.221 4.340 0.001 0.000 0.205 66 L C 2.729 179.554 176.870 -0.076 0.000 1.079 66 L CA 1.480 56.235 54.840 -0.141 0.000 0.752 66 L CB -0.422 41.569 42.059 -0.114 0.000 0.906 66 L HN 0.351 nan 8.230 nan 0.000 0.436 67 R N 0.356 120.854 120.500 -0.002 0.000 2.075 67 R HA -0.087 4.253 4.340 0.001 0.000 0.232 67 R C 2.291 178.552 176.300 -0.065 0.000 1.126 67 R CA 1.853 57.957 56.100 0.007 0.000 0.963 67 R CB -0.716 29.649 30.300 0.110 0.000 0.858 67 R HN 0.126 nan 8.270 nan 0.000 0.435 68 S N 0.458 116.110 115.700 -0.079 0.000 2.368 68 S HA -0.180 4.290 4.470 0.001 0.000 0.225 68 S C 1.701 176.074 174.600 -0.379 0.000 1.030 68 S CA 1.404 59.432 58.200 -0.286 0.000 0.999 68 S CB -0.361 62.747 63.200 -0.153 0.000 0.844 68 S HN 0.402 nan 8.310 nan 0.000 0.459 69 Q N 1.476 121.199 119.800 -0.129 0.000 2.096 69 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 69 Q C 1.762 177.683 176.000 -0.132 0.000 0.982 69 Q CA 1.766 57.505 55.803 -0.106 0.000 0.850 69 Q CB -0.319 28.338 28.738 -0.134 0.000 0.901 69 Q HN 0.614 nan 8.270 nan 0.000 0.422 70 E N -0.419 119.749 120.200 -0.052 0.000 2.077 70 E HA -0.162 4.189 4.350 0.001 0.000 0.193 70 E C 1.958 178.568 176.600 0.017 0.000 0.989 70 E CA 1.316 57.748 56.400 0.054 0.000 0.800 70 E CB -0.154 29.557 29.700 0.018 0.000 0.746 70 E HN 0.370 nan 8.360 nan 0.000 0.452 71 L N -0.755 120.386 121.223 -0.137 0.000 2.201 71 L HA -0.116 4.225 4.340 0.001 0.000 0.212 71 L C 2.069 178.844 176.870 -0.159 0.000 1.105 71 L CA 0.862 55.597 54.840 -0.175 0.000 0.775 71 L CB -0.306 41.562 42.059 -0.319 0.000 0.913 71 L HN 0.285 nan 8.230 nan 0.000 0.440 72 W N -1.378 119.854 121.300 -0.113 0.000 2.381 72 W HA -0.193 4.467 4.660 0.000 0.000 0.301 72 W C 2.417 178.850 176.519 -0.143 0.000 1.205 72 W CA 0.037 57.261 57.345 -0.201 0.000 1.285 72 W CB -0.275 28.954 29.460 -0.385 0.000 1.133 72 W HN 0.029 nan 8.180 nan 0.000 0.521 73 Y N 0.832 121.207 120.300 0.125 0.000 2.224 73 Y HA -0.201 4.349 4.550 0.001 0.000 0.289 73 Y C 2.223 178.176 175.900 0.088 0.000 1.146 73 Y CA 1.292 59.444 58.100 0.087 0.000 1.182 73 Y CB -0.946 37.536 38.460 0.038 0.000 0.983 73 Y HN 0.089 nan 8.280 nan 0.000 0.524 74 E N -0.606 119.729 120.200 0.224 0.000 2.072 74 E HA -0.201 4.150 4.350 0.001 0.000 0.191 74 E C 2.094 178.782 176.600 0.146 0.000 0.985 74 E CA 1.105 57.602 56.400 0.162 0.000 0.801 74 E CB -0.406 29.374 29.700 0.133 0.000 0.750 74 E HN 0.273 nan 8.360 nan 0.000 0.452 75 L N 1.729 123.025 121.223 0.122 0.000 2.083 75 L HA -0.204 4.137 4.340 0.001 0.000 0.209 75 L C 2.234 179.148 176.870 0.073 0.000 1.083 75 L CA 1.861 56.729 54.840 0.046 0.000 0.752 75 L CB -0.362 41.669 42.059 -0.046 0.000 0.899 75 L HN 0.002 nan 8.230 nan 0.000 0.433 76 E N -0.039 120.245 120.200 0.140 0.000 2.097 76 E HA -0.267 4.084 4.350 0.001 0.000 0.196 76 E C 2.108 178.780 176.600 0.120 0.000 1.000 76 E CA 1.807 58.294 56.400 0.146 0.000 0.804 76 E CB -0.109 29.733 29.700 0.236 0.000 0.740 76 E HN 0.492 nan 8.360 nan 0.000 0.454 77 K N -0.213 120.266 120.400 0.131 0.000 2.288 77 K HA -0.069 4.251 4.320 0.001 0.000 0.201 77 K C 1.826 178.483 176.600 0.095 0.000 1.048 77 K CA 1.193 57.545 56.287 0.108 0.000 0.956 77 K CB 0.064 32.629 32.500 0.107 0.000 0.746 77 K HN 0.236 nan 8.250 nan 0.000 0.461 78 E N -0.163 120.095 120.200 0.097 0.000 2.318 78 E HA -0.016 4.335 4.350 0.001 0.000 0.193 78 E C 0.567 177.222 176.600 0.093 0.000 0.998 78 E CA 0.403 56.864 56.400 0.103 0.000 0.859 78 E CB 0.627 30.407 29.700 0.133 0.000 0.812 78 E HN 0.009 nan 8.360 nan 0.000 0.492 79 T N -0.884 113.709 114.554 0.066 0.000 2.926 79 T HA 0.112 4.462 4.350 0.001 0.000 0.289 79 T C 0.583 175.287 174.700 0.005 0.000 1.054 79 T CA -0.809 61.320 62.100 0.047 0.000 1.015 79 T CB 1.142 70.015 68.868 0.007 0.000 1.167 79 T HN 0.178 nan 8.240 nan 0.000 0.526 80 H N 0.665 119.660 119.070 -0.125 0.000 2.551 80 H HA 0.177 4.734 4.556 0.001 0.000 0.266 80 H C 0.202 175.426 175.328 -0.174 0.000 0.964 80 H CA 0.032 55.986 56.048 -0.157 0.000 1.180 80 H CB -0.423 29.215 29.762 -0.207 0.000 1.408 80 H HN 0.467 nan 8.280 nan 0.000 0.563 81 H N 1.819 120.546 119.070 -0.573 0.000 2.732 81 H HA 0.153 4.709 4.556 0.001 0.000 0.351 81 H C 0.109 175.309 175.328 -0.212 0.000 1.090 81 H CA -0.233 55.572 56.048 -0.405 0.000 1.431 81 H CB 1.537 31.069 29.762 -0.382 0.000 1.447 81 H HN 0.093 nan 8.280 nan 0.000 0.582 82 K N 2.661 123.008 120.400 -0.088 0.000 2.379 82 K HA 0.039 4.359 4.320 0.001 0.000 0.284 82 K C 0.536 177.131 176.600 -0.008 0.000 1.044 82 K CA -0.059 56.158 56.287 -0.117 0.000 0.974 82 K CB 0.147 32.428 32.500 -0.365 0.000 0.962 82 K HN 0.405 nan 8.250 nan 0.000 0.474 83 I N 3.548 124.181 120.570 0.105 0.000 3.194 83 I HA 0.195 4.366 4.170 0.001 0.000 0.271 83 I C 0.238 176.499 176.117 0.239 0.000 1.150 83 I CA 0.446 61.826 61.300 0.132 0.000 1.440 83 I CB -0.488 37.567 38.000 0.092 0.000 1.276 83 I HN 0.567 nan 8.210 nan 0.000 0.457 84 F N 0.620 120.624 119.950 0.090 0.000 2.591 84 F HA 0.522 5.050 4.527 0.001 0.000 0.309 84 F C -0.860 175.022 175.800 0.136 0.000 1.098 84 F CA -0.306 57.691 58.000 -0.005 0.000 0.937 84 F CB 1.924 40.836 39.000 -0.147 0.000 1.250 84 F HN -0.315 nan 8.300 nan 0.000 0.447 85 T N 5.091 119.200 114.554 -0.741 0.000 2.812 85 T HA 0.240 4.590 4.350 0.001 0.000 0.282 85 T C -0.597 173.545 174.700 -0.931 0.000 0.990 85 T CA -0.774 61.044 62.100 -0.470 0.000 0.960 85 T CB 1.426 70.293 68.868 -0.002 0.000 0.948 85 T HN 0.547 nan 8.240 nan 0.000 0.438 86 K N 2.967 123.074 120.400 -0.489 0.000 2.278 86 K HA 0.101 4.421 4.320 0.001 0.000 0.237 86 K C 1.543 178.152 176.600 0.015 0.000 1.229 86 K CA -0.159 56.012 56.287 -0.193 0.000 1.155 86 K CB -0.262 32.379 32.500 0.235 0.000 1.590 86 K HN 0.770 nan 8.250 nan 0.000 0.290 87 T N -1.039 113.509 114.554 -0.010 0.000 2.995 87 T HA 0.087 4.437 4.350 0.001 0.000 0.269 87 T C 0.967 175.778 174.700 0.185 0.000 1.091 87 T CA 0.298 62.469 62.100 0.119 0.000 1.128 87 T CB -0.232 68.709 68.868 0.122 0.000 0.891 87 T HN 0.553 nan 8.240 nan 0.000 0.492 88 G N -0.058 108.811 108.800 0.115 0.000 2.758 88 G HA2 0.070 4.030 3.960 0.001 0.000 0.686 88 G HA3 0.070 4.030 3.960 0.001 0.000 0.686 88 G C -0.946 173.980 174.900 0.044 0.000 1.389 88 G CA -0.598 44.533 45.100 0.052 0.000 0.845 88 G HN 0.891 nan 8.290 nan 0.000 0.572 89 V N 1.536 121.377 119.914 -0.120 0.000 2.525 89 V HA 0.625 4.745 4.120 0.001 0.000 0.299 89 V C 0.060 176.180 176.094 0.043 0.000 1.034 89 V CA -0.703 61.569 62.300 -0.047 0.000 0.863 89 V CB 1.549 33.298 31.823 -0.125 0.000 0.999 89 V HN 1.142 nan 8.190 nan 0.000 0.423 90 L N 6.374 127.665 121.223 0.114 0.000 2.289 90 L HA 0.760 5.100 4.340 0.001 0.000 0.285 90 L C -0.540 176.359 176.870 0.048 0.000 1.049 90 L CA 0.234 55.146 54.840 0.120 0.000 0.804 90 L CB 1.622 43.538 42.059 -0.238 0.000 1.195 90 L HN 0.451 nan 8.230 nan 0.000 0.428 91 V N 6.391 126.360 119.914 0.093 0.000 2.531 91 V HA 0.632 4.752 4.120 0.001 0.000 0.301 91 V C -0.663 175.537 176.094 0.177 0.000 1.034 91 V CA -0.388 61.952 62.300 0.067 0.000 0.865 91 V CB 1.333 33.169 31.823 0.023 0.000 0.995 91 V HN 0.719 nan 8.190 nan 0.000 0.424 92 F N 2.318 122.361 119.950 0.155 0.000 2.662 92 F HA 1.045 5.573 4.527 0.000 0.000 0.312 92 F C -0.110 175.771 175.800 0.134 0.000 1.113 92 F CA -0.945 57.141 58.000 0.144 0.000 0.951 92 F CB 1.609 40.711 39.000 0.171 0.000 1.344 92 F HN 0.790 nan 8.300 nan 0.000 0.462 93 G N -0.047 109.014 108.800 0.435 0.000 0.000 93 G HA2 0.575 4.535 3.960 0.001 0.000 0.000 93 G HA3 0.575 4.535 3.960 0.001 0.000 0.000 93 G C -3.675 170.884 174.900 -0.568 0.000 0.000 93 G CA -1.484 43.625 45.100 0.016 0.000 0.000 93 G HN 0.483 nan 8.290 nan 0.000 0.000 94 P HA 0.247 nan 4.420 nan 0.000 0.271 94 P C -0.331 176.824 177.300 -0.243 0.000 1.216 94 P CA -0.056 62.620 63.100 -0.707 0.000 0.771 94 P CB 0.555 32.008 31.700 -0.412 0.000 0.864 95 K N 2.352 122.680 120.400 -0.120 0.000 2.472 95 K HA 0.167 4.487 4.320 0.001 0.000 0.280 95 K C 1.401 177.986 176.600 -0.024 0.000 1.028 95 K CA 1.138 57.405 56.287 -0.033 0.000 1.045 95 K CB -0.525 31.981 32.500 0.009 0.000 0.902 95 K HN 0.824 nan 8.250 nan 0.000 0.478 96 G N 2.914 111.708 108.800 -0.011 0.000 2.175 96 G HA2 -0.320 3.640 3.960 0.001 0.000 0.265 96 G HA3 -0.320 3.640 3.960 0.001 0.000 0.265 96 G C 0.238 175.135 174.900 -0.004 0.000 0.979 96 G CA 0.594 45.693 45.100 -0.002 0.000 0.663 96 G HN 0.764 nan 8.290 nan 0.000 0.533 97 E N -0.418 119.771 120.200 -0.018 0.000 2.789 97 E HA 0.384 4.734 4.350 0.001 0.000 0.208 97 E C -0.018 176.583 176.600 0.001 0.000 0.988 97 E CA 0.396 56.790 56.400 -0.010 0.000 1.092 97 E CB 0.977 30.663 29.700 -0.023 0.000 1.066 97 E HN 0.242 nan 8.360 nan 0.000 0.465 98 S N -0.044 115.663 115.700 0.013 0.000 2.775 98 S HA 0.464 4.934 4.470 0.001 0.000 0.277 98 S C 0.531 175.166 174.600 0.059 0.000 1.156 98 S CA -0.227 58.003 58.200 0.050 0.000 1.081 98 S CB 1.033 64.273 63.200 0.067 0.000 1.054 98 S HN 0.225 nan 8.310 nan 0.000 0.482 99 A N 4.433 127.295 122.820 0.070 0.000 1.933 99 A HA 0.046 4.366 4.320 0.001 0.000 0.218 99 A C 1.623 179.249 177.584 0.070 0.000 1.175 99 A CA 1.439 53.511 52.037 0.058 0.000 0.628 99 A CB -0.796 18.240 19.000 0.060 0.000 0.814 99 A HN 0.931 nan 8.150 nan 0.000 0.444 100 F N 0.852 120.780 119.950 -0.037 0.000 2.069 100 F HA -0.178 4.349 4.527 0.000 0.000 0.298 100 F C 2.283 178.052 175.800 -0.052 0.000 1.113 100 F CA 2.073 60.033 58.000 -0.067 0.000 1.214 100 F CB -0.577 38.374 39.000 -0.081 0.000 0.978 100 F HN 0.029 nan 8.300 nan 0.000 0.474 101 V N 0.642 120.508 119.914 -0.081 0.000 2.295 101 V HA -0.317 3.804 4.120 0.001 0.000 0.246 101 V C 2.769 178.777 176.094 -0.143 0.000 1.049 101 V CA 1.894 64.101 62.300 -0.155 0.000 1.024 101 V CB -1.668 30.160 31.823 0.007 0.000 0.648 101 V HN 0.509 nan 8.190 nan 0.000 0.447 102 A N -0.079 122.699 122.820 -0.070 0.000 1.908 102 A HA -0.270 4.051 4.320 0.001 0.000 0.218 102 A C 2.197 179.743 177.584 -0.063 0.000 1.181 102 A CA 2.154 54.165 52.037 -0.044 0.000 0.627 102 A CB -0.497 18.495 19.000 -0.012 0.000 0.818 102 A HN 0.565 nan 8.150 nan 0.000 0.445 103 E N -0.132 120.013 120.200 -0.093 0.000 2.208 103 E HA -0.017 4.333 4.350 0.001 0.000 0.193 103 E C 0.982 177.508 176.600 -0.123 0.000 0.988 103 E CA 0.898 57.252 56.400 -0.077 0.000 0.828 103 E CB -0.433 29.236 29.700 -0.052 0.000 0.763 103 E HN 0.514 nan 8.360 nan 0.000 0.478 107 A N 1.874 124.743 122.820 0.082 0.000 1.902 107 A HA -0.008 4.312 4.320 0.001 0.000 0.217 107 A C 2.278 179.982 177.584 0.200 0.000 1.181 107 A CA 2.757 54.897 52.037 0.173 0.000 0.623 107 A CB -0.626 18.457 19.000 0.139 0.000 0.818 107 A HN 0.249 nan 8.150 nan 0.000 0.443 108 A N -0.121 122.766 122.820 0.112 0.000 1.877 108 A HA -0.186 4.134 4.320 0.001 0.000 0.216 108 A C 2.117 179.763 177.584 0.103 0.000 1.186 108 A CA 1.926 54.026 52.037 0.106 0.000 0.620 108 A CB -0.459 18.579 19.000 0.063 0.000 0.822 108 A HN 0.573 nan 8.150 nan 0.000 0.443 109 K N -0.635 119.809 120.400 0.073 0.000 2.002 109 K HA -0.182 4.138 4.320 0.001 0.000 0.209 109 K C 2.148 178.768 176.600 0.034 0.000 1.048 109 K CA 1.558 57.873 56.287 0.048 0.000 0.930 109 K CB -0.236 32.282 32.500 0.030 0.000 0.714 109 K HN 0.656 nan 8.250 nan 0.000 0.438 110 E N 0.388 120.607 120.200 0.030 0.000 2.171 110 E HA -0.216 4.134 4.350 0.001 0.000 0.197 110 E C 0.845 177.318 176.600 -0.211 0.000 0.997 110 E CA 1.376 57.730 56.400 -0.077 0.000 0.810 110 E CB 0.087 29.738 29.700 -0.081 0.000 0.738 110 E HN 0.427 nan 8.360 nan 0.000 0.467 111 H N -1.298 117.792 119.070 0.033 0.000 2.542 111 H HA 0.314 4.871 4.556 0.001 0.000 0.283 111 H C -0.148 175.199 175.328 0.032 0.000 1.059 111 H CA 0.380 56.449 56.048 0.034 0.000 1.162 111 H CB 0.923 30.714 29.762 0.048 0.000 1.539 111 H HN -0.070 nan 8.280 nan 0.000 0.543 112 S N 1.001 116.758 115.700 0.095 0.000 3.631 112 S HA -0.159 4.311 4.470 0.001 0.000 0.366 112 S C 0.090 174.743 174.600 0.089 0.000 0.993 112 S CA -0.043 58.200 58.200 0.072 0.000 1.167 112 S CB -1.417 61.811 63.200 0.047 0.000 0.909 112 S HN 0.364 nan 8.310 nan 0.000 0.478 113 L N 0.942 122.229 121.223 0.106 0.000 2.399 113 L HA 0.329 4.670 4.340 0.001 0.000 0.266 113 L C 1.025 177.943 176.870 0.080 0.000 1.114 113 L CA -0.457 54.444 54.840 0.101 0.000 0.804 113 L CB 0.837 42.967 42.059 0.118 0.000 1.146 113 L HN 0.125 nan 8.230 nan 0.000 0.451 114 T N 2.785 117.386 114.554 0.077 0.000 2.727 114 T HA 0.418 4.769 4.350 0.001 0.000 0.295 114 T C -0.145 174.585 174.700 0.050 0.000 0.915 114 T CA -0.340 61.800 62.100 0.067 0.000 1.066 114 T CB 0.380 69.290 68.868 0.071 0.000 0.891 114 T HN 0.439 nan 8.240 nan 0.000 0.516 115 V N 0.505 120.455 119.914 0.059 0.000 3.147 115 V HA 0.714 4.835 4.120 0.001 0.000 0.306 115 V C -1.535 174.627 176.094 0.113 0.000 1.209 115 V CA -1.264 61.071 62.300 0.058 0.000 1.023 115 V CB 2.679 34.531 31.823 0.048 0.000 1.059 115 V HN 0.502 nan 8.190 nan 0.000 0.435 116 D N 2.189 122.702 120.400 0.187 0.000 2.248 116 D HA 0.731 5.371 4.640 0.001 0.000 0.246 116 D C -0.688 175.737 176.300 0.208 0.000 1.027 116 D CA -0.042 54.087 54.000 0.214 0.000 0.853 116 D CB 2.310 43.296 40.800 0.309 0.000 1.243 116 D HN 0.643 nan 8.370 nan 0.000 0.462 117 L N 2.319 123.631 121.223 0.148 0.000 2.329 117 L HA 0.651 4.991 4.340 0.001 0.000 0.279 117 L C -0.144 176.799 176.870 0.122 0.000 1.014 117 L CA -0.794 54.127 54.840 0.134 0.000 0.814 117 L CB 1.153 43.268 42.059 0.092 0.000 1.257 117 L HN 0.217 nan 8.230 nan 0.000 0.424 118 L N 0.771 122.076 121.223 0.137 0.000 2.600 118 L HA 0.819 5.159 4.340 0.001 0.000 0.257 118 L C -1.444 175.492 176.870 0.109 0.000 1.048 118 L CA -0.877 54.027 54.840 0.107 0.000 0.869 118 L CB 2.380 44.500 42.059 0.101 0.000 1.482 118 L HN 0.706 nan 8.230 nan 0.000 0.408 119 E N -0.470 119.776 120.200 0.076 0.000 2.412 119 E HA 0.652 5.002 4.350 0.001 0.000 0.279 119 E C 0.103 176.731 176.600 0.046 0.000 0.984 119 E CA -0.584 55.861 56.400 0.075 0.000 0.788 119 E CB 1.900 31.641 29.700 0.069 0.000 1.277 119 E HN 1.149 nan 8.360 nan 0.000 0.455 120 G N 2.225 111.053 108.800 0.048 0.000 2.634 120 G HA2 -0.452 3.508 3.960 0.001 0.000 0.309 120 G HA3 -0.452 3.508 3.960 0.001 0.000 0.309 120 G C 0.600 175.488 174.900 -0.020 0.000 1.265 120 G CA 0.915 46.022 45.100 0.013 0.000 0.998 120 G HN 0.755 nan 8.290 nan 0.000 0.551 121 D N 0.916 121.300 120.400 -0.027 0.000 2.228 121 D HA -0.032 4.609 4.640 0.001 0.000 0.203 121 D C 2.487 178.763 176.300 -0.039 0.000 0.988 121 D CA 1.767 55.743 54.000 -0.040 0.000 0.864 121 D CB -0.255 40.522 40.800 -0.038 0.000 0.928 121 D HN 0.683 nan 8.370 nan 0.000 0.469 122 E N -0.389 119.794 120.200 -0.029 0.000 2.160 122 E HA -0.161 4.190 4.350 0.001 0.000 0.195 122 E C 2.271 178.841 176.600 -0.049 0.000 0.991 122 E CA 0.591 56.963 56.400 -0.047 0.000 0.810 122 E CB 0.013 29.697 29.700 -0.028 0.000 0.742 122 E HN 0.439 nan 8.360 nan 0.000 0.466 123 I N 1.510 122.092 120.570 0.019 0.000 2.163 123 I HA -0.272 3.899 4.170 0.001 0.000 0.240 123 I C 1.918 178.103 176.117 0.114 0.000 1.081 123 I CA 1.271 62.650 61.300 0.130 0.000 1.353 123 I CB -0.393 37.656 38.000 0.081 0.000 1.054 123 I HN 0.104 nan 8.210 nan 0.000 0.407 124 N N 0.709 119.418 118.700 0.015 0.000 2.166 124 N HA -0.178 4.562 4.740 0.001 0.000 0.186 124 N C 1.752 177.253 175.510 -0.016 0.000 1.019 124 N CA 0.965 54.017 53.050 0.004 0.000 0.856 124 N CB -0.026 38.435 38.487 -0.044 0.000 0.993 124 N HN 0.358 nan 8.380 nan 0.000 0.426 125 K N 0.918 121.281 120.400 -0.061 0.000 2.062 125 K HA -0.071 4.249 4.320 0.001 0.000 0.205 125 K C 2.164 178.658 176.600 -0.177 0.000 1.051 125 K CA 0.624 56.851 56.287 -0.100 0.000 0.941 125 K CB -0.071 32.368 32.500 -0.102 0.000 0.719 125 K HN 0.104 nan 8.250 nan 0.000 0.440 126 R N 0.030 120.354 120.500 -0.293 0.000 2.081 126 R HA -0.110 4.231 4.340 0.001 0.000 0.235 126 R C 0.062 175.962 176.300 -0.666 0.000 1.131 126 R CA 1.101 56.824 56.100 -0.629 0.000 0.960 126 R CB 0.232 29.862 30.300 -1.116 0.000 0.856 126 R HN 0.163 nan 8.270 nan 0.000 0.436 127 W N 1.541 122.769 121.300 -0.120 0.000 2.443 127 W HA 0.353 5.014 4.660 0.001 0.000 0.303 127 W C -2.556 173.939 176.519 -0.040 0.000 0.991 127 W CA -2.781 54.508 57.345 -0.093 0.000 1.522 127 W CB 0.970 30.329 29.460 -0.168 0.000 1.315 127 W HN -0.043 nan 8.180 nan 0.000 0.419 128 P HA 0.110 nan 4.420 nan 0.000 0.264 128 P C 0.985 178.261 177.300 -0.040 0.000 1.193 128 P CA 1.632 64.736 63.100 0.006 0.000 0.763 128 P CB 0.785 32.459 31.700 -0.042 0.000 0.810 129 G N 2.631 111.401 108.800 -0.050 0.000 2.336 129 G HA2 -0.147 3.813 3.960 0.001 0.000 0.194 129 G HA3 -0.147 3.813 3.960 0.001 0.000 0.194 129 G C -0.047 174.957 174.900 0.174 0.000 0.999 129 G CA -0.496 44.514 45.100 -0.149 0.000 0.669 129 G HN 0.458 nan 8.290 nan 0.000 0.482 130 I N 2.720 123.404 120.570 0.190 0.000 2.354 130 I HA 0.515 4.686 4.170 0.001 0.000 0.292 130 I C 0.117 176.245 176.117 0.018 0.000 0.989 130 I CA -0.248 61.146 61.300 0.157 0.000 1.188 130 I CB 1.967 40.068 38.000 0.168 0.000 1.342 130 I HN 0.206 nan 8.210 nan 0.000 0.457 131 T N 3.863 118.386 114.554 -0.051 0.000 2.934 131 T HA 0.614 4.965 4.350 0.001 0.000 0.328 131 T C -0.476 174.096 174.700 -0.213 0.000 1.068 131 T CA -0.689 61.330 62.100 -0.135 0.000 1.018 131 T CB 0.746 69.521 68.868 -0.156 0.000 1.009 131 T HN 0.357 nan 8.240 nan 0.000 0.471 132 V N 0.615 120.358 119.914 -0.285 0.000 2.815 132 V HA 0.852 4.972 4.120 0.001 0.000 0.314 132 V C -2.861 172.978 176.094 -0.426 0.000 1.064 132 V CA -3.068 58.950 62.300 -0.470 0.000 0.952 132 V CB 1.165 32.544 31.823 -0.740 0.000 1.020 132 V HN 0.518 nan 8.190 nan 0.000 0.439 133 P HA 0.226 nan 4.420 nan 0.000 0.271 133 P C 0.525 177.758 177.300 -0.111 0.000 1.233 133 P CA -0.103 62.839 63.100 -0.264 0.000 0.789 133 P CB 0.475 32.063 31.700 -0.186 0.000 0.951 134 E N 0.578 120.760 120.200 -0.030 0.000 2.338 134 E HA -0.170 4.180 4.350 0.001 0.000 0.197 134 E C 0.919 177.568 176.600 0.081 0.000 1.007 134 E CA 0.971 57.379 56.400 0.013 0.000 0.849 134 E CB -0.464 29.236 29.700 -0.000 0.000 0.774 134 E HN 0.583 nan 8.360 nan 0.000 0.506 135 N N -0.662 118.129 118.700 0.151 0.000 2.383 135 N HA -0.078 4.663 4.740 0.001 0.000 0.192 135 N C -0.286 175.367 175.510 0.239 0.000 1.141 135 N CA -0.013 53.140 53.050 0.171 0.000 0.851 135 N CB 0.108 38.688 38.487 0.154 0.000 0.976 135 N HN -0.058 nan 8.380 nan 0.000 0.465 136 Y N 1.551 121.851 120.300 0.001 0.000 2.320 136 Y HA 0.325 4.875 4.550 0.001 0.000 0.324 136 Y C 0.173 176.083 175.900 0.016 0.000 1.190 136 Y CA -1.391 56.713 58.100 0.007 0.000 1.215 136 Y CB 0.784 39.198 38.460 -0.076 0.000 1.221 136 Y HN 0.211 nan 8.280 nan 0.000 0.486 137 N N 1.049 119.838 118.700 0.148 0.000 2.380 137 N HA 0.848 5.588 4.740 0.001 0.000 0.290 137 N C -1.689 173.940 175.510 0.198 0.000 1.236 137 N CA -0.923 52.210 53.050 0.137 0.000 0.780 137 N CB 1.978 40.518 38.487 0.089 0.000 1.438 137 N HN 0.616 nan 8.380 nan 0.000 0.491 138 A N -0.249 122.692 122.820 0.203 0.000 2.594 138 A HA 0.754 5.074 4.320 0.001 0.000 0.291 138 A C -1.531 176.183 177.584 0.216 0.000 1.105 138 A CA -0.826 51.369 52.037 0.263 0.000 0.694 138 A CB 1.214 20.428 19.000 0.357 0.000 1.291 138 A HN 0.814 nan 8.150 nan 0.000 0.410 139 I N 0.648 121.342 120.570 0.207 0.000 2.478 139 I HA 0.665 4.835 4.170 0.001 0.000 0.287 139 I C -1.896 174.365 176.117 0.241 0.000 1.042 139 I CA -0.743 60.664 61.300 0.178 0.000 1.067 139 I CB 1.045 39.089 38.000 0.074 0.000 1.233 139 I HN 0.626 nan 8.210 nan 0.000 0.431 140 F N 7.393 127.428 119.950 0.142 0.000 2.443 140 F HA 0.490 5.017 4.527 0.001 0.000 0.335 140 F C -0.319 175.551 175.800 0.117 0.000 1.104 140 F CA -0.536 57.554 58.000 0.151 0.000 1.013 140 F CB 1.393 40.591 39.000 0.330 0.000 1.136 140 F HN 0.526 nan 8.300 nan 0.000 0.470 141 E N 8.305 128.050 120.200 -0.758 0.000 2.183 141 E HA 0.337 4.687 4.350 0.001 0.000 0.250 141 E C -2.101 173.941 176.600 -0.930 0.000 0.901 141 E CA -2.296 53.753 56.400 -0.585 0.000 0.741 141 E CB 1.245 30.768 29.700 -0.295 0.000 1.182 141 E HN 0.366 nan 8.360 nan 0.000 0.425 142 P HA -0.097 nan 4.420 nan 0.000 0.223 142 P C -0.053 177.216 177.300 -0.051 0.000 1.151 142 P CA 0.994 63.869 63.100 -0.374 0.000 0.787 142 P CB 0.208 31.921 31.700 0.022 0.000 0.788 143 N N -1.096 117.607 118.700 0.005 0.000 2.270 143 N HA 0.080 4.821 4.740 0.001 0.000 0.198 143 N C 0.371 176.022 175.510 0.236 0.000 1.117 143 N CA -0.164 53.000 53.050 0.190 0.000 0.845 143 N CB 0.190 38.822 38.487 0.242 0.000 0.980 143 N HN 0.001 nan 8.380 nan 0.000 0.486 144 S N -0.651 115.039 115.700 -0.018 0.000 2.681 144 S HA 0.785 5.256 4.470 0.001 0.000 0.270 144 S C 0.699 175.370 174.600 0.118 0.000 1.209 144 S CA -0.343 57.761 58.200 -0.159 0.000 0.988 144 S CB 1.444 64.444 63.200 -0.332 0.000 1.006 144 S HN 0.396 nan 8.310 nan 0.000 0.558 145 G N -0.752 108.138 108.800 0.150 0.000 2.510 145 G HA2 0.472 4.432 3.960 0.001 0.000 0.277 145 G HA3 0.472 4.432 3.960 0.001 0.000 0.277 145 G C -1.962 172.915 174.900 -0.038 0.000 1.223 145 G CA -0.414 44.684 45.100 -0.004 0.000 0.887 145 G HN 0.660 nan 8.290 nan 0.000 0.485 146 V N 0.828 120.567 119.914 -0.292 0.000 2.540 146 V HA 0.611 4.731 4.120 0.001 0.000 0.302 146 V C -0.332 175.459 176.094 -0.505 0.000 1.035 146 V CA -0.478 61.672 62.300 -0.250 0.000 0.873 146 V CB 1.352 33.102 31.823 -0.122 0.000 0.992 146 V HN 0.580 nan 8.190 nan 0.000 0.428 147 L N 4.267 125.232 121.223 -0.430 0.000 2.322 147 L HA 0.568 4.908 4.340 0.001 0.000 0.279 147 L C -0.890 175.509 176.870 -0.786 0.000 1.036 147 L CA -0.374 54.149 54.840 -0.529 0.000 0.807 147 L CB 1.533 43.306 42.059 -0.477 0.000 1.226 147 L HN 0.497 nan 8.230 nan 0.000 0.433 148 F N 1.084 120.830 119.950 -0.340 0.000 2.384 148 F HA 0.115 4.643 4.527 0.001 0.000 0.359 148 F C 1.622 177.186 175.800 -0.394 0.000 1.143 148 F CA -0.417 57.369 58.000 -0.356 0.000 1.216 148 F CB 0.565 39.380 39.000 -0.307 0.000 1.512 148 F HN 0.598 nan 8.300 nan 0.000 0.573 149 S N 0.439 115.835 115.700 -0.507 0.000 2.374 149 S HA -0.279 4.191 4.470 0.001 0.000 0.227 149 S C 1.651 176.031 174.600 -0.367 0.000 1.037 149 S CA 1.712 59.434 58.200 -0.798 0.000 1.024 149 S CB -0.352 61.932 63.200 -1.527 0.000 0.861 149 S HN 0.669 nan 8.310 nan 0.000 0.456 150 E N 1.514 121.567 120.200 -0.245 0.000 2.150 150 E HA -0.054 4.296 4.350 0.001 0.000 0.193 150 E C 1.902 178.391 176.600 -0.185 0.000 0.985 150 E CA 0.944 57.252 56.400 -0.155 0.000 0.814 150 E CB -0.227 29.421 29.700 -0.087 0.000 0.752 150 E HN 0.484 nan 8.360 nan 0.000 0.466 151 N N 0.347 118.936 118.700 -0.186 0.000 2.188 151 N HA -0.108 4.633 4.740 0.001 0.000 0.184 151 N C 1.690 177.051 175.510 -0.248 0.000 1.018 151 N CA 0.798 53.691 53.050 -0.262 0.000 0.858 151 N CB -0.479 37.913 38.487 -0.157 0.000 0.989 151 N HN 0.191 nan 8.380 nan 0.000 0.426 152 C N 0.723 119.924 119.300 -0.165 0.000 2.436 152 C HA 0.021 4.482 4.460 0.001 0.000 0.277 152 C C 2.709 177.620 174.990 -0.132 0.000 1.241 152 C CA 0.138 59.060 59.018 -0.159 0.000 1.721 152 C CB -1.033 26.702 27.740 -0.009 0.000 2.043 152 C HN 0.402 nan 8.230 nan 0.000 0.472 153 I N 0.486 121.046 120.570 -0.018 0.000 2.226 153 I HA -0.219 3.952 4.170 0.001 0.000 0.245 153 I C 2.838 178.925 176.117 -0.050 0.000 1.100 153 I CA 1.562 62.864 61.300 0.004 0.000 1.374 153 I CB -0.559 37.362 38.000 -0.132 0.000 1.057 153 I HN 0.344 nan 8.210 nan 0.000 0.413 154 R N 1.200 121.607 120.500 -0.155 0.000 2.081 154 R HA -0.185 4.156 4.340 0.001 0.000 0.235 154 R C 2.353 178.574 176.300 -0.132 0.000 1.131 154 R CA 1.665 57.652 56.100 -0.189 0.000 0.960 154 R CB -0.249 29.818 30.300 -0.388 0.000 0.856 154 R HN 0.351 nan 8.270 nan 0.000 0.436 155 A N 0.060 122.774 122.820 -0.176 0.000 1.855 155 A HA -0.170 4.151 4.320 0.001 0.000 0.215 155 A C 1.936 179.527 177.584 0.013 0.000 1.191 155 A CA 1.194 53.213 52.037 -0.031 0.000 0.613 155 A CB -0.910 18.025 19.000 -0.109 0.000 0.829 155 A HN 0.456 nan 8.150 nan 0.000 0.442 156 Y N -0.032 120.217 120.300 -0.085 0.000 2.207 156 Y HA -0.193 4.358 4.550 0.001 0.000 0.287 156 Y C 2.551 178.461 175.900 0.017 0.000 1.156 156 Y CA 1.420 59.446 58.100 -0.124 0.000 1.182 156 Y CB -0.558 37.833 38.460 -0.114 0.000 0.979 156 Y HN 0.393 nan 8.280 nan 0.000 0.521 157 R N 0.500 121.100 120.500 0.168 0.000 2.066 157 R HA -0.151 4.189 4.340 0.001 0.000 0.232 157 R C 1.986 178.360 176.300 0.123 0.000 1.131 157 R CA 1.718 57.887 56.100 0.114 0.000 0.955 157 R CB -0.155 30.179 30.300 0.057 0.000 0.851 157 R HN 0.358 nan 8.270 nan 0.000 0.432 158 E N 0.431 120.708 120.200 0.129 0.000 2.077 158 E HA -0.198 4.153 4.350 0.001 0.000 0.193 158 E C 2.067 178.763 176.600 0.161 0.000 0.989 158 E CA 1.468 57.956 56.400 0.145 0.000 0.800 158 E CB -0.062 29.753 29.700 0.191 0.000 0.746 158 E HN 0.354 nan 8.360 nan 0.000 0.452 159 L N 0.296 121.641 121.223 0.203 0.000 2.072 159 L HA -0.120 4.221 4.340 0.001 0.000 0.205 159 L C 2.541 179.564 176.870 0.256 0.000 1.079 159 L CA 0.907 55.902 54.840 0.259 0.000 0.752 159 L CB -0.382 41.900 42.059 0.372 0.000 0.906 159 L HN 0.143 nan 8.230 nan 0.000 0.436 160 A N -0.086 122.894 122.820 0.267 0.000 1.898 160 A HA -0.188 4.132 4.320 0.001 0.000 0.216 160 A C 2.164 179.807 177.584 0.098 0.000 1.181 160 A CA 1.431 53.569 52.037 0.169 0.000 0.620 160 A CB -0.381 18.706 19.000 0.145 0.000 0.819 160 A HN 0.428 nan 8.150 nan 0.000 0.442 161 E N -0.166 120.091 120.200 0.094 0.000 2.150 161 E HA -0.090 4.261 4.350 0.001 0.000 0.193 161 E C 2.220 178.862 176.600 0.070 0.000 0.985 161 E CA 0.780 57.220 56.400 0.068 0.000 0.814 161 E CB -0.277 29.460 29.700 0.062 0.000 0.752 161 E HN 0.616 nan 8.360 nan 0.000 0.466 162 A N 1.450 124.322 122.820 0.086 0.000 2.019 162 A HA -0.159 4.162 4.320 0.001 0.000 0.219 162 A C 1.900 179.521 177.584 0.062 0.000 1.164 162 A CA 1.083 53.166 52.037 0.076 0.000 0.644 162 A CB -0.262 18.793 19.000 0.092 0.000 0.805 162 A HN 0.073 nan 8.150 nan 0.000 0.449 163 R N -1.636 118.901 120.500 0.062 0.000 2.356 163 R HA 0.265 4.605 4.340 0.001 0.000 0.234 163 R C 1.134 177.454 176.300 0.035 0.000 0.929 163 R CA 0.521 56.645 56.100 0.039 0.000 1.084 163 R CB 0.104 30.416 30.300 0.021 0.000 1.105 163 R HN 0.644 nan 8.270 nan 0.000 0.515 164 G N 0.217 109.043 108.800 0.045 0.000 2.201 164 G HA2 -0.258 3.703 3.960 0.001 0.000 0.212 164 G HA3 -0.258 3.703 3.960 0.001 0.000 0.212 164 G C 0.255 175.192 174.900 0.062 0.000 0.994 164 G CA -0.197 44.934 45.100 0.052 0.000 0.644 164 G HN 0.453 nan 8.290 nan 0.000 0.508 165 A N 0.629 123.475 122.820 0.043 0.000 2.462 165 A HA 0.585 4.906 4.320 0.001 0.000 0.243 165 A C 0.380 177.971 177.584 0.012 0.000 1.076 165 A CA 0.431 52.480 52.037 0.021 0.000 0.773 165 A CB 0.421 19.422 19.000 0.002 0.000 1.010 165 A HN 0.168 nan 8.150 nan 0.000 0.493 166 K N 1.614 121.996 120.400 -0.030 0.000 2.206 166 K HA 0.521 4.841 4.320 0.001 0.000 0.264 166 K C -1.144 175.370 176.600 -0.144 0.000 0.967 166 K CA -0.526 55.728 56.287 -0.056 0.000 0.844 166 K CB 1.767 34.255 32.500 -0.019 0.000 1.099 166 K HN 0.339 nan 8.250 nan 0.000 0.441 167 V N 4.116 123.970 119.914 -0.100 0.000 2.378 167 V HA 0.253 4.374 4.120 0.001 0.000 0.288 167 V C -0.590 175.428 176.094 -0.127 0.000 1.016 167 V CA -1.012 61.216 62.300 -0.120 0.000 0.840 167 V CB 1.402 33.185 31.823 -0.067 0.000 0.994 167 V HN 0.492 nan 8.190 nan 0.000 0.431 168 L N 6.910 128.021 121.223 -0.186 0.000 2.264 168 L HA 0.594 4.934 4.340 0.001 0.000 0.287 168 L C 0.716 177.490 176.870 -0.160 0.000 1.039 168 L CA 0.417 55.156 54.840 -0.170 0.000 0.829 168 L CB 1.130 43.033 42.059 -0.260 0.000 1.211 168 L HN 0.853 nan 8.230 nan 0.000 0.427 169 T N 0.349 114.823 114.554 -0.133 0.000 2.847 169 T HA 0.290 4.640 4.350 0.001 0.000 0.279 169 T C 0.423 175.011 174.700 -0.186 0.000 0.984 169 T CA -0.262 61.701 62.100 -0.228 0.000 0.988 169 T CB 0.368 69.057 68.868 -0.299 0.000 1.040 169 T HN 0.644 nan 8.240 nan 0.000 0.528 170 H N -1.286 117.698 119.070 -0.143 0.000 2.655 170 H HA -0.126 4.431 4.556 0.001 0.000 0.313 170 H C -0.457 174.747 175.328 -0.207 0.000 1.141 170 H CA 1.149 57.079 56.048 -0.196 0.000 1.138 170 H CB -2.440 27.262 29.762 -0.099 0.000 1.446 170 H HN 0.726 nan 8.280 nan 0.000 0.415 171 T N 0.855 115.300 114.554 -0.183 0.000 2.930 171 T HA 0.300 4.651 4.350 0.001 0.000 0.313 171 T C 0.509 175.071 174.700 -0.230 0.000 1.019 171 T CA -0.745 61.260 62.100 -0.158 0.000 1.004 171 T CB 1.790 70.590 68.868 -0.113 0.000 0.987 171 T HN 0.294 nan 8.240 nan 0.000 0.456 172 R N 3.182 123.537 120.500 -0.240 0.000 2.216 172 R HA 0.495 4.836 4.340 0.001 0.000 0.332 172 R C -0.437 175.743 176.300 -0.201 0.000 1.056 172 R CA -0.376 55.560 56.100 -0.273 0.000 0.901 172 R CB 0.391 30.517 30.300 -0.290 0.000 1.039 172 R HN 0.389 nan 8.270 nan 0.000 0.456 173 V N 5.311 125.101 119.914 -0.207 0.000 2.555 173 V HA 0.022 4.142 4.120 0.001 0.000 0.286 173 V C 0.701 176.640 176.094 -0.258 0.000 1.044 173 V CA 0.453 62.608 62.300 -0.242 0.000 1.026 173 V CB 1.396 33.049 31.823 -0.284 0.000 0.981 173 V HN 0.942 nan 8.190 nan 0.000 0.480 174 E N 2.029 122.071 120.200 -0.263 0.000 2.413 174 E HA 0.180 4.531 4.350 0.001 0.000 0.203 174 E C -0.229 176.237 176.600 -0.224 0.000 0.957 174 E CA 0.072 56.360 56.400 -0.187 0.000 0.950 174 E CB 0.732 30.364 29.700 -0.113 0.000 0.957 174 E HN 0.737 nan 8.360 nan 0.000 0.497 175 D N -1.207 118.958 120.400 -0.392 0.000 2.623 175 D HA 0.305 4.945 4.640 0.001 0.000 0.241 175 D C -1.724 174.262 176.300 -0.523 0.000 1.241 175 D CA -0.594 53.218 54.000 -0.314 0.000 0.788 175 D CB 1.219 41.957 40.800 -0.103 0.000 1.413 175 D HN -0.205 nan 8.370 nan 0.000 0.429 176 F N 0.550 120.502 119.950 0.005 0.000 2.577 176 F HA 0.441 4.968 4.527 0.001 0.000 0.318 176 F C -0.074 175.708 175.800 -0.029 0.000 1.065 176 F CA -0.831 57.162 58.000 -0.011 0.000 0.929 176 F CB 1.916 40.907 39.000 -0.016 0.000 1.237 176 F HN -0.026 nan 8.300 nan 0.000 0.468 177 D N 2.652 123.139 120.400 0.144 0.000 2.473 177 D HA 0.366 5.007 4.640 0.001 0.000 0.253 177 D C -1.324 174.976 176.300 -0.000 0.000 1.233 177 D CA -0.218 53.812 54.000 0.050 0.000 0.908 177 D CB 0.920 41.737 40.800 0.030 0.000 1.170 177 D HN 0.220 nan 8.370 nan 0.000 0.558 178 I N 2.603 123.113 120.570 -0.100 0.000 2.377 178 I HA 0.384 4.554 4.170 0.001 0.000 0.293 178 I C 0.742 176.755 176.117 -0.172 0.000 0.987 178 I CA -0.691 60.471 61.300 -0.230 0.000 1.185 178 I CB 1.030 38.643 38.000 -0.645 0.000 1.341 178 I HN 0.357 nan 8.210 nan 0.000 0.455 179 S N 6.773 122.419 115.700 -0.089 0.000 2.715 179 S HA 0.639 5.110 4.470 0.001 0.000 0.307 179 S C -2.017 172.591 174.600 0.013 0.000 1.119 179 S CA -1.186 57.003 58.200 -0.018 0.000 0.937 179 S CB 2.100 65.303 63.200 0.004 0.000 1.150 179 S HN 0.466 nan 8.310 nan 0.000 0.521 180 P HA -0.063 nan 4.420 nan 0.000 0.221 180 P C 0.225 177.549 177.300 0.040 0.000 1.145 180 P CA 1.518 64.650 63.100 0.053 0.000 0.795 180 P CB -0.179 31.547 31.700 0.043 0.000 0.775 181 D N -1.390 119.030 120.400 0.033 0.000 2.540 181 D HA 0.092 4.733 4.640 0.001 0.000 0.229 181 D C -0.004 176.327 176.300 0.051 0.000 1.250 181 D CA -0.263 53.760 54.000 0.037 0.000 0.817 181 D CB 0.242 41.060 40.800 0.030 0.000 1.060 181 D HN 0.180 nan 8.370 nan 0.000 0.508 182 S N -0.810 114.917 115.700 0.045 0.000 2.595 182 S HA 0.587 5.057 4.470 0.001 0.000 0.270 182 S C -0.908 173.714 174.600 0.036 0.000 1.145 182 S CA -0.503 57.737 58.200 0.068 0.000 0.825 182 S CB 1.654 64.912 63.200 0.097 0.000 1.107 182 S HN 0.454 nan 8.310 nan 0.000 0.461 183 V N -1.166 118.778 119.914 0.051 0.000 3.001 183 V HA 0.962 5.082 4.120 0.001 0.000 0.314 183 V C -0.784 175.355 176.094 0.075 0.000 1.099 183 V CA -0.789 61.533 62.300 0.036 0.000 0.989 183 V CB 1.560 33.401 31.823 0.030 0.000 1.040 183 V HN 1.332 nan 8.190 nan 0.000 0.434 184 K N 2.547 122.999 120.400 0.087 0.000 2.527 184 K HA 0.779 5.100 4.320 0.001 0.000 0.260 184 K C -1.522 175.136 176.600 0.097 0.000 0.937 184 K CA -0.809 55.533 56.287 0.092 0.000 0.826 184 K CB 2.545 35.081 32.500 0.059 0.000 1.359 184 K HN 1.055 nan 8.250 nan 0.000 0.434 185 I N -0.891 119.724 120.570 0.075 0.000 2.892 185 I HA 0.580 4.750 4.170 0.001 0.000 0.306 185 I C -0.887 175.216 176.117 -0.023 0.000 1.078 185 I CA -0.810 60.475 61.300 -0.023 0.000 1.032 185 I CB 2.259 40.245 38.000 -0.023 0.000 1.229 185 I HN 0.397 nan 8.210 nan 0.000 0.435 186 E N 3.167 123.307 120.200 -0.100 0.000 2.171 186 E HA 0.525 4.875 4.350 0.001 0.000 0.271 186 E C -0.838 175.729 176.600 -0.056 0.000 0.916 186 E CA -0.267 56.087 56.400 -0.076 0.000 0.774 186 E CB 2.294 31.940 29.700 -0.090 0.000 1.128 186 E HN 0.849 nan 8.360 nan 0.000 0.403 187 T N -2.017 112.526 114.554 -0.020 0.000 2.900 187 T HA 0.545 4.895 4.350 0.001 0.000 0.303 187 T C 0.959 175.655 174.700 -0.006 0.000 1.142 187 T CA -0.232 61.878 62.100 0.018 0.000 1.007 187 T CB 1.692 70.659 68.868 0.166 0.000 1.156 187 T HN 0.230 nan 8.240 nan 0.000 0.490 188 A N 1.923 124.740 122.820 -0.005 0.000 1.927 188 A HA -0.154 4.167 4.320 0.001 0.000 0.220 188 A C 1.815 179.396 177.584 -0.005 0.000 1.185 188 A CA 2.060 54.090 52.037 -0.011 0.000 0.639 188 A CB -1.223 17.770 19.000 -0.011 0.000 0.820 188 A HN 0.933 nan 8.150 nan 0.000 0.451 189 N N -0.920 117.797 118.700 0.028 0.000 2.322 189 N HA 0.363 5.104 4.740 0.001 0.000 0.194 189 N C 0.336 175.834 175.510 -0.020 0.000 1.126 189 N CA 0.272 53.341 53.050 0.031 0.000 0.845 189 N CB 0.377 38.913 38.487 0.081 0.000 0.976 189 N HN 0.591 nan 8.380 nan 0.000 0.475 190 G N -0.442 108.286 108.800 -0.120 0.000 2.352 190 G HA2 0.006 3.967 3.960 0.001 0.000 0.305 190 G HA3 0.006 3.967 3.960 0.001 0.000 0.305 190 G C -1.372 173.167 174.900 -0.600 0.000 1.537 190 G CA -0.775 44.119 45.100 -0.343 0.000 0.959 190 G HN -0.049 nan 8.290 nan 0.000 0.668 191 S N -0.374 115.013 115.700 -0.523 0.000 2.585 191 S HA 0.775 5.245 4.470 0.001 0.000 0.277 191 S C -1.067 173.162 174.600 -0.619 0.000 1.241 191 S CA -0.195 57.765 58.200 -0.401 0.000 1.041 191 S CB 0.644 63.736 63.200 -0.180 0.000 0.987 191 S HN 0.424 nan 8.310 nan 0.000 0.512 192 Y N 0.710 121.035 120.300 0.042 0.000 2.425 192 Y HA 0.520 5.071 4.550 0.001 0.000 0.344 192 Y C 0.733 176.685 175.900 0.086 0.000 0.969 192 Y CA -0.880 57.278 58.100 0.097 0.000 1.052 192 Y CB 1.815 40.329 38.460 0.090 0.000 1.215 192 Y HN 0.652 nan 8.280 nan 0.000 0.451 193 T N -0.404 114.299 114.554 0.247 0.000 2.916 193 T HA 1.008 5.358 4.350 0.001 0.000 0.292 193 T C -0.592 174.111 174.700 0.006 0.000 1.055 193 T CA -0.628 61.571 62.100 0.165 0.000 1.009 193 T CB 2.151 71.153 68.868 0.222 0.000 1.118 193 T HN 1.038 nan 8.240 nan 0.000 0.497 194 A N 0.712 123.496 122.820 -0.060 0.000 2.536 194 A HA 0.656 4.977 4.320 0.001 0.000 0.293 194 A C -0.243 177.334 177.584 -0.012 0.000 1.119 194 A CA -0.643 51.242 52.037 -0.253 0.000 0.654 194 A CB 0.557 19.514 19.000 -0.071 0.000 1.291 194 A HN 0.688 nan 8.150 nan 0.000 0.439 195 D N 0.235 120.644 120.400 0.015 0.000 2.271 195 D HA 0.133 4.774 4.640 0.001 0.000 0.206 195 D C -0.011 176.315 176.300 0.044 0.000 0.967 195 D CA 1.260 55.310 54.000 0.082 0.000 0.867 195 D CB 0.302 41.162 40.800 0.100 0.000 0.960 195 D HN 0.317 nan 8.370 nan 0.000 0.509 196 K N 0.280 120.693 120.400 0.022 0.000 2.477 196 K HA 0.498 4.818 4.320 0.001 0.000 0.255 196 K C -1.096 175.507 176.600 0.006 0.000 0.952 196 K CA -0.917 55.378 56.287 0.014 0.000 0.826 196 K CB 2.959 35.466 32.500 0.011 0.000 1.331 196 K HN -0.082 nan 8.250 nan 0.000 0.437 197 L N 2.068 123.293 121.223 0.003 0.000 2.386 197 L HA 0.597 4.937 4.340 0.001 0.000 0.271 197 L C -1.341 175.525 176.870 -0.007 0.000 0.993 197 L CA -0.481 54.361 54.840 0.003 0.000 0.819 197 L CB 1.448 43.510 42.059 0.004 0.000 1.294 197 L HN 0.595 nan 8.230 nan 0.000 0.414 198 I N 5.182 125.748 120.570 -0.006 0.000 2.436 198 I HA 0.475 4.645 4.170 0.001 0.000 0.289 198 I C -0.986 175.134 176.117 0.005 0.000 1.010 198 I CA -0.894 60.401 61.300 -0.008 0.000 1.098 198 I CB 2.065 40.053 38.000 -0.020 0.000 1.266 198 I HN 0.254 nan 8.210 nan 0.000 0.434 199 V N 5.668 125.583 119.914 0.001 0.000 2.357 199 V HA 0.571 4.691 4.120 0.001 0.000 0.284 199 V C -0.055 176.073 176.094 0.056 0.000 1.018 199 V CA -0.216 62.096 62.300 0.021 0.000 0.841 199 V CB 1.254 33.040 31.823 -0.061 0.000 0.991 199 V HN 0.925 nan 8.190 nan 0.000 0.437 203 A N -0.608 122.359 122.820 0.245 0.000 2.019 203 A HA 0.054 4.374 4.320 0.001 0.000 0.219 203 A C 1.829 179.361 177.584 -0.086 0.000 1.164 203 A CA 1.727 53.739 52.037 -0.042 0.000 0.644 203 A CB -0.700 18.078 19.000 -0.370 0.000 0.805 203 A HN 0.572 nan 8.150 nan 0.000 0.449 204 W N 0.028 121.400 121.300 0.120 0.000 3.077 204 W HA 0.020 4.681 4.660 0.001 0.000 0.245 204 W C 1.336 177.914 176.519 0.098 0.000 1.316 204 W CA 0.366 57.774 57.345 0.105 0.000 1.537 204 W CB -0.634 28.893 29.460 0.111 0.000 1.131 204 W HN 0.586 nan 8.180 nan 0.000 0.695 205 N N 0.442 119.300 118.700 0.264 0.000 2.309 205 N HA -0.158 4.582 4.740 0.001 0.000 0.182 205 N C 1.998 177.579 175.510 0.117 0.000 1.018 205 N CA 1.650 54.807 53.050 0.178 0.000 0.876 205 N CB -0.102 38.466 38.487 0.133 0.000 0.972 205 N HN -0.076 nan 8.380 nan 0.000 0.434 206 S N 0.219 115.966 115.700 0.080 0.000 2.515 206 S HA 0.017 4.487 4.470 0.001 0.000 0.231 206 S C 1.421 176.048 174.600 0.045 0.000 0.987 206 S CA 0.685 58.905 58.200 0.033 0.000 0.936 206 S CB 0.117 63.305 63.200 -0.020 0.000 0.766 206 S HN 0.257 nan 8.310 nan 0.000 0.528 207 K N -0.313 120.143 120.400 0.093 0.000 2.387 207 K HA 0.340 4.660 4.320 0.001 0.000 0.197 207 K C 0.717 177.406 176.600 0.148 0.000 1.127 207 K CA -0.063 56.291 56.287 0.111 0.000 0.950 207 K CB 0.170 32.752 32.500 0.137 0.000 1.017 207 K HN 0.206 nan 8.250 nan 0.000 0.519 208 L N 1.151 122.492 121.223 0.197 0.000 2.640 208 L HA 0.194 4.534 4.340 0.001 0.000 0.230 208 L C 1.618 178.619 176.870 0.219 0.000 1.123 208 L CA 0.779 55.755 54.840 0.226 0.000 0.900 208 L CB -0.467 41.765 42.059 0.288 0.000 1.146 208 L HN 0.134 nan 8.230 nan 0.000 0.484 209 L N 0.055 121.364 121.223 0.143 0.000 2.275 209 L HA -0.139 4.201 4.340 0.001 0.000 0.215 209 L C 2.444 179.366 176.870 0.086 0.000 1.119 209 L CA 1.053 55.943 54.840 0.083 0.000 0.790 209 L CB -0.263 41.820 42.059 0.040 0.000 0.919 209 L HN 0.377 nan 8.230 nan 0.000 0.443 210 S N -1.074 114.686 115.700 0.100 0.000 2.474 210 S HA -0.114 4.357 4.470 0.001 0.000 0.235 210 S C 1.749 176.424 174.600 0.125 0.000 0.997 210 S CA 0.520 58.776 58.200 0.094 0.000 0.949 210 S CB -0.188 63.060 63.200 0.080 0.000 0.766 210 S HN 0.286 nan 8.310 nan 0.000 0.517 211 K N 0.957 121.463 120.400 0.177 0.000 2.504 211 K HA 0.257 4.577 4.320 0.001 0.000 0.195 211 K C 0.887 177.626 176.600 0.232 0.000 1.036 211 K CA 0.384 56.815 56.287 0.239 0.000 0.984 211 K CB -0.282 32.448 32.500 0.384 0.000 0.788 211 K HN 0.477 nan 8.250 nan 0.000 0.488 212 L N 0.520 121.832 121.223 0.147 0.000 3.066 212 L HA 0.177 4.517 4.340 0.001 0.000 0.265 212 L C 0.325 177.348 176.870 0.255 0.000 1.232 212 L CA -0.169 54.749 54.840 0.130 0.000 1.031 212 L CB -0.276 41.799 42.059 0.027 0.000 1.379 212 L HN 0.287 nan 8.230 nan 0.000 0.563 213 N N 0.951 119.755 118.700 0.172 0.000 2.741 213 N HA -0.192 4.548 4.740 0.001 0.000 0.250 213 N C -0.486 175.095 175.510 0.118 0.000 1.115 213 N CA 0.125 53.265 53.050 0.150 0.000 0.724 213 N CB -0.473 38.118 38.487 0.174 0.000 1.090 213 N HN 0.315 nan 8.380 nan 0.000 0.558 214 L N 0.375 121.643 121.223 0.076 0.000 2.331 214 L HA 0.428 4.769 4.340 0.001 0.000 0.275 214 L C -0.106 176.768 176.870 0.007 0.000 1.022 214 L CA -0.644 54.193 54.840 -0.006 0.000 0.812 214 L CB 1.604 43.614 42.059 -0.082 0.000 1.257 214 L HN 0.024 nan 8.230 nan 0.000 0.435 215 D N 3.575 123.970 120.400 -0.008 0.000 2.375 215 D HA 0.464 5.105 4.640 0.001 0.000 0.259 215 D C -1.065 175.229 176.300 -0.009 0.000 1.235 215 D CA -0.119 53.882 54.000 0.001 0.000 0.924 215 D CB 0.712 41.517 40.800 0.007 0.000 1.143 215 D HN 0.257 nan 8.370 nan 0.000 0.529 216 I N 3.418 123.983 120.570 -0.008 0.000 2.466 216 I HA 0.322 4.492 4.170 0.001 0.000 0.289 216 I C -2.203 173.913 176.117 -0.001 0.000 1.026 216 I CA -2.266 59.028 61.300 -0.010 0.000 1.078 216 I CB 2.397 40.384 38.000 -0.021 0.000 1.249 216 I HN 0.060 nan 8.210 nan 0.000 0.429 217 P HA 0.244 nan 4.420 nan 0.000 0.265 217 P C -1.141 176.164 177.300 0.010 0.000 1.222 217 P CA 0.267 63.370 63.100 0.004 0.000 0.767 217 P CB 0.251 31.955 31.700 0.007 0.000 0.801 218 L N 3.339 124.566 121.223 0.007 0.000 2.439 218 L HA 0.411 4.751 4.340 0.001 0.000 0.270 218 L C -0.220 176.649 176.870 -0.001 0.000 0.972 218 L CA -0.772 54.077 54.840 0.015 0.000 0.836 218 L CB 2.390 44.458 42.059 0.015 0.000 1.255 218 L HN 0.181 nan 8.230 nan 0.000 0.404 219 Q N 5.282 125.094 119.800 0.020 0.000 2.348 219 Q HA 0.500 4.841 4.340 0.001 0.000 0.265 219 Q C -2.662 173.298 176.000 -0.066 0.000 0.998 219 Q CA -1.750 54.016 55.803 -0.062 0.000 0.831 219 Q CB 2.221 30.913 28.738 -0.076 0.000 1.251 219 Q HN 0.165 nan 8.270 nan 0.000 0.456 220 P HA 0.196 nan 4.420 nan 0.000 0.279 220 P C -1.438 175.690 177.300 -0.288 0.000 1.239 220 P CA 0.027 63.049 63.100 -0.129 0.000 0.789 220 P CB 0.496 32.082 31.700 -0.190 0.000 0.933 221 Y N 0.512 120.740 120.300 -0.120 0.000 2.477 221 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 221 Y C 0.754 176.492 175.900 -0.270 0.000 0.981 221 Y CA -0.899 57.072 58.100 -0.216 0.000 1.033 221 Y CB 2.162 40.473 38.460 -0.248 0.000 1.245 221 Y HN 0.157 nan 8.280 nan 0.000 0.455 222 R N 3.079 123.481 120.500 -0.163 0.000 2.216 222 R HA 0.290 4.630 4.340 0.001 0.000 0.332 222 R C -1.219 174.908 176.300 -0.288 0.000 1.056 222 R CA -0.282 55.701 56.100 -0.196 0.000 0.901 222 R CB 0.424 30.600 30.300 -0.207 0.000 1.039 222 R HN 0.602 nan 8.270 nan 0.000 0.456 223 Q N 4.450 124.082 119.800 -0.280 0.000 2.309 223 Q HA 0.227 4.567 4.340 0.001 0.000 0.270 223 Q C -0.500 175.439 176.000 -0.102 0.000 1.023 223 Q CA -0.664 54.933 55.803 -0.342 0.000 0.758 223 Q CB 2.008 30.276 28.738 -0.782 0.000 1.247 223 Q HN 0.586 nan 8.270 nan 0.000 0.455 224 V N 0.004 119.922 119.914 0.007 0.000 2.966 224 V HA 0.912 5.033 4.120 0.001 0.000 0.317 224 V C 0.130 176.357 176.094 0.222 0.000 1.070 224 V CA -0.720 61.692 62.300 0.187 0.000 1.008 224 V CB 1.751 33.758 31.823 0.306 0.000 1.070 224 V HN 0.471 nan 8.190 nan 0.000 0.457 225 V N -0.568 119.488 119.914 0.236 0.000 3.049 225 V HA 1.054 5.175 4.120 0.001 0.000 0.309 225 V C 0.039 176.114 176.094 -0.030 0.000 1.148 225 V CA 0.047 62.401 62.300 0.089 0.000 0.990 225 V CB 1.243 33.054 31.823 -0.020 0.000 1.039 225 V HN 1.548 nan 8.190 nan 0.000 0.430 226 G N 1.068 109.803 108.800 -0.108 0.000 2.571 226 G HA2 0.747 4.707 3.960 0.001 0.000 0.304 226 G HA3 0.747 4.707 3.960 0.001 0.000 0.304 226 G C -1.793 172.861 174.900 -0.410 0.000 1.314 226 G CA -0.720 44.153 45.100 -0.379 0.000 0.975 226 G HN 0.621 nan 8.290 nan 0.000 0.485 227 F N 0.513 120.149 119.950 -0.523 0.000 2.427 227 F HA 0.605 5.133 4.527 0.001 0.000 0.346 227 F C -0.423 175.099 175.800 -0.463 0.000 1.120 227 F CA -0.504 57.331 58.000 -0.275 0.000 1.033 227 F CB 1.901 40.783 39.000 -0.197 0.000 1.126 227 F HN 0.211 nan 8.300 nan 0.000 0.462 228 F N 1.009 120.995 119.950 0.060 0.000 2.520 228 F HA 0.344 4.872 4.527 0.001 0.000 0.322 228 F C 0.172 175.969 175.800 -0.005 0.000 1.103 228 F CA -1.261 56.745 58.000 0.009 0.000 0.926 228 F CB 1.503 40.478 39.000 -0.041 0.000 1.154 228 F HN 0.318 nan 8.300 nan 0.000 0.453 229 E N 1.792 122.091 120.200 0.165 0.000 2.465 229 E HA 0.265 4.616 4.350 0.001 0.000 0.260 229 E C -0.978 175.661 176.600 0.064 0.000 0.980 229 E CA 0.425 56.881 56.400 0.093 0.000 0.927 229 E CB 0.455 30.195 29.700 0.067 0.000 0.934 229 E HN 0.579 nan 8.360 nan 0.000 0.459 230 S N 3.017 118.740 115.700 0.038 0.000 2.667 230 S HA 0.231 4.701 4.470 0.001 0.000 0.292 230 S C -1.197 173.454 174.600 0.086 0.000 1.126 230 S CA -0.979 57.218 58.200 -0.005 0.000 0.881 230 S CB 1.165 64.302 63.200 -0.105 0.000 1.132 230 S HN 0.620 nan 8.310 nan 0.000 0.492 231 D N 1.538 122.046 120.400 0.180 0.000 2.383 231 D HA 0.097 4.737 4.640 0.001 0.000 0.245 231 D C 0.886 177.280 176.300 0.157 0.000 1.263 231 D CA 0.022 54.121 54.000 0.164 0.000 0.936 231 D CB 0.374 41.278 40.800 0.174 0.000 1.053 231 D HN 0.345 nan 8.370 nan 0.000 0.507 232 E N 1.612 121.868 120.200 0.093 0.000 2.267 232 E HA -0.162 4.188 4.350 0.001 0.000 0.197 232 E C 1.690 178.311 176.600 0.036 0.000 0.998 232 E CA 0.751 57.194 56.400 0.071 0.000 0.830 232 E CB -0.095 29.641 29.700 0.060 0.000 0.751 232 E HN 0.593 nan 8.360 nan 0.000 0.491 233 S N -0.198 115.512 115.700 0.016 0.000 2.555 233 S HA 0.003 4.474 4.470 0.001 0.000 0.230 233 S C 1.579 176.149 174.600 -0.051 0.000 0.978 233 S CA 0.596 58.793 58.200 -0.006 0.000 0.934 233 S CB 0.160 63.356 63.200 -0.007 0.000 0.766 233 S HN 0.143 nan 8.310 nan 0.000 0.533 234 K N -0.900 119.422 120.400 -0.130 0.000 2.443 234 K HA 0.247 4.567 4.320 0.001 0.000 0.200 234 K C 0.381 176.671 176.600 -0.517 0.000 1.278 234 K CA 0.303 56.382 56.287 -0.348 0.000 0.925 234 K CB 0.216 32.327 32.500 -0.649 0.000 1.225 234 K HN 0.410 nan 8.250 nan 0.000 0.514 235 Y N 0.923 121.092 120.300 -0.218 0.000 2.485 235 Y HA 0.245 4.796 4.550 0.001 0.000 0.260 235 Y C 0.771 176.590 175.900 -0.135 0.000 1.173 235 Y CA -0.429 57.384 58.100 -0.479 0.000 1.252 235 Y CB 0.910 39.007 38.460 -0.605 0.000 1.123 235 Y HN -0.137 nan 8.280 nan 0.000 0.524 236 S N 0.759 116.506 115.700 0.078 0.000 2.580 236 S HA -0.008 4.462 4.470 0.001 0.000 0.274 236 S C 1.344 176.003 174.600 0.099 0.000 1.329 236 S CA -0.341 57.904 58.200 0.075 0.000 1.036 236 S CB 0.633 63.876 63.200 0.073 0.000 0.919 236 S HN 0.554 nan 8.310 nan 0.000 0.515 237 N N 2.849 121.552 118.700 0.004 0.000 2.289 237 N HA -0.124 4.616 4.740 0.001 0.000 0.184 237 N C 0.826 176.412 175.510 0.127 0.000 1.016 237 N CA 1.821 54.890 53.050 0.031 0.000 0.872 237 N CB -0.157 38.316 38.487 -0.024 0.000 0.973 237 N HN 0.625 nan 8.380 nan 0.000 0.433 238 D N -0.223 120.249 120.400 0.120 0.000 2.263 238 D HA -0.119 4.522 4.640 0.001 0.000 0.208 238 D C 0.900 177.263 176.300 0.106 0.000 0.971 238 D CA 0.680 54.749 54.000 0.116 0.000 0.867 238 D CB -0.016 40.843 40.800 0.099 0.000 0.929 238 D HN 0.393 nan 8.370 nan 0.000 0.492 239 I N 0.739 121.376 120.570 0.113 0.000 3.889 239 I HA 0.002 4.173 4.170 0.001 0.000 0.332 239 I C -0.691 175.516 176.117 0.150 0.000 1.493 239 I CA 0.002 61.366 61.300 0.107 0.000 1.158 239 I CB -0.157 37.892 38.000 0.082 0.000 1.117 239 I HN -0.236 nan 8.210 nan 0.000 0.411 240 D N 0.454 120.955 120.400 0.168 0.000 2.772 240 D HA -0.310 4.331 4.640 0.001 0.000 0.233 240 D C 0.067 176.515 176.300 0.247 0.000 1.143 240 D CA 0.743 54.863 54.000 0.200 0.000 0.700 240 D CB -1.749 39.162 40.800 0.184 0.000 1.076 240 D HN 0.337 nan 8.370 nan 0.000 0.430 241 F N 1.303 121.320 119.950 0.112 0.000 2.484 241 F HA 0.319 4.846 4.527 0.001 0.000 0.360 241 F C -1.706 174.111 175.800 0.028 0.000 1.101 241 F CA -1.224 56.819 58.000 0.071 0.000 1.251 241 F CB 0.891 39.921 39.000 0.050 0.000 1.132 241 F HN -0.151 nan 8.300 nan 0.000 0.570 242 P HA 0.290 nan 4.420 nan 0.000 0.280 242 P C -0.616 176.621 177.300 -0.105 0.000 1.272 242 P CA -0.397 62.527 63.100 -0.293 0.000 0.819 242 P CB 1.178 32.636 31.700 -0.402 0.000 1.122 243 G N -0.205 108.571 108.800 -0.041 0.000 2.562 243 G HA2 0.575 4.536 3.960 0.001 0.000 0.275 243 G HA3 0.575 4.536 3.960 0.001 0.000 0.275 243 G C -0.836 173.997 174.900 -0.111 0.000 1.196 243 G CA -0.471 44.520 45.100 -0.181 0.000 0.908 243 G HN 0.599 nan 8.290 nan 0.000 0.524 247 E N 1.262 121.500 120.200 0.064 0.000 2.185 247 E HA 0.747 5.098 4.350 0.001 0.000 0.261 247 E C -0.658 176.067 176.600 0.207 0.000 0.879 247 E CA -0.676 55.800 56.400 0.126 0.000 0.756 247 E CB 2.055 31.826 29.700 0.117 0.000 1.152 247 E HN 1.453 nan 8.360 nan 0.000 0.416 248 V N 1.471 121.551 119.914 0.276 0.000 3.166 248 V HA 0.565 4.686 4.120 0.001 0.000 0.317 248 V C -2.064 174.198 176.094 0.279 0.000 1.136 248 V CA -1.891 60.609 62.300 0.334 0.000 1.035 248 V CB 0.973 33.027 31.823 0.386 0.000 1.110 248 V HN 0.573 nan 8.190 nan 0.000 0.450 249 P HA -0.148 nan 4.420 nan 0.000 0.217 249 P C 0.828 178.244 177.300 0.194 0.000 1.158 249 P CA 1.839 65.061 63.100 0.203 0.000 0.887 249 P CB -0.044 31.774 31.700 0.196 0.000 0.792 250 N N -0.841 118.007 118.700 0.246 0.000 2.313 250 N HA 0.221 4.962 4.740 0.001 0.000 0.207 250 N C 0.975 176.678 175.510 0.321 0.000 1.141 250 N CA 0.897 54.096 53.050 0.248 0.000 0.830 250 N CB 0.617 39.241 38.487 0.229 0.000 1.008 250 N HN 0.208 nan 8.380 nan 0.000 0.481 251 G N 0.047 109.023 108.800 0.292 0.000 2.346 251 G HA2 0.029 3.990 3.960 0.001 0.000 0.294 251 G HA3 0.029 3.990 3.960 0.001 0.000 0.294 251 G C -1.566 173.458 174.900 0.206 0.000 1.294 251 G CA -0.950 44.295 45.100 0.242 0.000 0.962 251 G HN 0.042 nan 8.290 nan 0.000 0.508 252 I N 0.560 121.165 120.570 0.057 0.000 2.377 252 I HA 0.568 4.738 4.170 0.001 0.000 0.293 252 I C -0.694 175.382 176.117 -0.067 0.000 0.987 252 I CA -0.695 60.603 61.300 -0.003 0.000 1.185 252 I CB 1.538 39.466 38.000 -0.120 0.000 1.341 252 I HN 0.471 nan 8.210 nan 0.000 0.455 253 Y N 5.184 125.456 120.300 -0.046 0.000 2.524 253 Y HA 0.557 5.107 4.550 0.001 0.000 0.344 253 Y C -0.593 175.178 175.900 -0.216 0.000 1.012 253 Y CA -0.745 57.230 58.100 -0.207 0.000 1.068 253 Y CB 2.018 40.049 38.460 -0.716 0.000 1.249 253 Y HN 0.432 nan 8.280 nan 0.000 0.468 254 Y N -0.869 119.302 120.300 -0.214 0.000 2.553 254 Y HA 0.992 5.542 4.550 0.001 0.000 0.347 254 Y C -0.486 174.934 175.900 -0.799 0.000 1.019 254 Y CA -1.667 56.113 58.100 -0.533 0.000 1.032 254 Y CB 1.705 39.864 38.460 -0.502 0.000 1.284 254 Y HN 0.715 nan 8.280 nan 0.000 0.466 255 G N 1.071 108.878 108.800 -1.654 0.000 2.649 255 G HA2 0.668 4.628 3.960 0.001 0.000 0.290 255 G HA3 0.668 4.628 3.960 0.001 0.000 0.290 255 G C -2.409 171.671 174.900 -1.366 0.000 1.426 255 G CA -1.140 43.098 45.100 -1.437 0.000 0.794 255 G HN 0.556 nan 8.290 nan 0.000 0.483 256 F N 0.528 120.280 119.950 -0.330 0.000 2.576 256 F HA 0.607 5.134 4.527 0.001 0.000 0.313 256 F C -1.980 173.842 175.800 0.036 0.000 1.078 256 F CA -1.876 56.069 58.000 -0.091 0.000 0.921 256 F CB 2.992 41.985 39.000 -0.011 0.000 1.232 256 F HN 0.234 nan 8.300 nan 0.000 0.459 257 P HA 0.033 nan 4.420 nan 0.000 0.274 257 P C -0.505 176.653 177.300 -0.236 0.000 1.246 257 P CA -0.311 62.847 63.100 0.098 0.000 0.795 257 P CB 1.278 33.015 31.700 0.063 0.000 1.006 258 S N 0.680 116.324 115.700 -0.094 0.000 2.510 258 S HA 0.265 4.735 4.470 0.001 0.000 0.279 258 S C -0.805 173.719 174.600 -0.126 0.000 1.284 258 S CA -0.391 57.792 58.200 -0.029 0.000 1.059 258 S CB -1.150 62.087 63.200 0.062 0.000 0.901 258 S HN 0.202 nan 8.310 nan 0.000 0.491 259 F N 3.066 123.132 119.950 0.193 0.000 2.411 259 F HA 0.508 5.035 4.527 0.001 0.000 0.352 259 F C 1.446 177.312 175.800 0.110 0.000 1.123 259 F CA -0.096 58.003 58.000 0.166 0.000 1.044 259 F CB 1.481 40.604 39.000 0.206 0.000 1.135 259 F HN 0.867 nan 8.300 nan 0.000 0.461 260 G N 2.125 111.081 108.800 0.260 0.000 2.283 260 G HA2 -0.054 3.906 3.960 0.001 0.000 0.280 260 G HA3 -0.054 3.906 3.960 0.001 0.000 0.280 260 G C 1.058 176.026 174.900 0.114 0.000 1.029 260 G CA 0.504 45.695 45.100 0.152 0.000 0.840 260 G HN 1.762 nan 8.290 nan 0.000 0.505 261 G N -2.681 106.188 108.800 0.116 0.000 2.153 261 G HA2 -0.281 3.679 3.960 0.001 0.000 0.252 261 G HA3 -0.281 3.679 3.960 0.001 0.000 0.252 261 G C 1.322 176.276 174.900 0.090 0.000 0.994 261 G CA 0.862 46.016 45.100 0.089 0.000 0.698 261 G HN 1.389 nan 8.290 nan 0.000 0.521 262 C N 0.583 119.958 119.300 0.124 0.000 2.562 262 C HA 0.558 5.019 4.460 0.001 0.000 0.266 262 C C 1.860 176.958 174.990 0.179 0.000 1.382 262 C CA 0.922 60.005 59.018 0.107 0.000 1.742 262 C CB -1.455 26.342 27.740 0.096 0.000 1.812 262 C HN 2.101 nan 8.230 nan 0.000 0.559 263 G N 0.368 109.280 108.800 0.186 0.000 2.675 263 G HA2 -0.072 3.889 3.960 0.001 0.000 0.686 263 G HA3 -0.072 3.889 3.960 0.001 0.000 0.686 263 G C -0.729 174.294 174.900 0.205 0.000 1.215 263 G CA -0.560 44.654 45.100 0.190 0.000 0.777 263 G HN 0.415 nan 8.290 nan 0.000 0.638 264 L N 0.853 122.144 121.223 0.114 0.000 2.455 264 L HA 0.590 4.930 4.340 0.001 0.000 0.272 264 L C 0.782 177.703 176.870 0.085 0.000 1.174 264 L CA -0.191 54.698 54.840 0.081 0.000 0.869 264 L CB 0.412 42.438 42.059 -0.055 0.000 1.130 264 L HN 0.708 nan 8.230 nan 0.000 0.474 265 K N 5.212 125.604 120.400 -0.013 0.000 2.206 265 K HA 0.546 4.867 4.320 0.001 0.000 0.264 265 K C -1.576 174.991 176.600 -0.055 0.000 0.967 265 K CA -0.782 55.333 56.287 -0.286 0.000 0.844 265 K CB 1.504 33.554 32.500 -0.751 0.000 1.099 265 K HN 0.574 nan 8.250 nan 0.000 0.441 266 L N 2.248 123.434 121.223 -0.061 0.000 2.388 266 L HA 0.736 5.076 4.340 0.001 0.000 0.264 266 L C -1.022 175.715 176.870 -0.222 0.000 0.998 266 L CA -0.097 54.673 54.840 -0.117 0.000 0.817 266 L CB 2.343 44.407 42.059 0.010 0.000 1.338 266 L HN 0.759 nan 8.230 nan 0.000 0.414 267 G N 1.542 109.982 108.800 -0.600 0.000 2.682 267 G HA2 0.408 4.369 3.960 0.001 0.000 0.300 267 G HA3 0.408 4.369 3.960 0.001 0.000 0.300 267 G C -2.371 172.270 174.900 -0.431 0.000 1.391 267 G CA -0.389 44.334 45.100 -0.630 0.000 0.990 267 G HN 0.445 nan 8.290 nan 0.000 0.501 268 Y N 1.797 121.966 120.300 -0.217 0.000 2.404 268 Y HA 0.383 4.933 4.550 0.001 0.000 0.344 268 Y C 1.058 176.918 175.900 -0.067 0.000 0.970 268 Y CA -1.142 56.748 58.100 -0.351 0.000 1.180 268 Y CB 1.178 39.520 38.460 -0.197 0.000 1.138 268 Y HN 0.760 nan 8.280 nan 0.000 0.510 269 H N 2.446 121.493 119.070 -0.039 0.000 2.372 269 H HA -0.033 4.523 4.556 0.001 0.000 0.301 269 H C 1.733 176.944 175.328 -0.195 0.000 1.065 269 H CA 2.334 58.418 56.048 0.061 0.000 1.364 269 H CB 0.357 30.174 29.762 0.093 0.000 1.406 269 H HN 0.642 nan 8.280 nan 0.000 0.521 270 T N -2.242 112.051 114.554 -0.434 0.000 3.113 270 T HA 0.021 4.371 4.350 0.001 0.000 0.256 270 T C 0.279 174.662 174.700 -0.528 0.000 1.131 270 T CA -0.061 61.752 62.100 -0.478 0.000 1.074 270 T CB -0.342 68.350 68.868 -0.292 0.000 0.944 270 T HN 0.153 nan 8.240 nan 0.000 0.516 271 F N 0.951 120.338 119.950 -0.940 0.000 2.546 271 F HA 0.731 5.258 4.527 0.000 0.000 0.320 271 F C -0.097 175.414 175.800 -0.481 0.000 1.076 271 F CA -0.703 56.885 58.000 -0.686 0.000 0.928 271 F CB 1.786 40.339 39.000 -0.745 0.000 1.189 271 F HN 0.233 nan 8.300 nan 0.000 0.465 272 G N 3.559 111.392 108.800 -1.611 0.000 2.547 272 G HA2 0.436 4.397 3.960 0.001 0.000 0.291 272 G HA3 0.436 4.397 3.960 0.001 0.000 0.291 272 G C -2.270 172.122 174.900 -0.846 0.000 1.471 272 G CA -0.989 43.416 45.100 -1.159 0.000 0.798 272 G HN 0.601 nan 8.290 nan 0.000 0.504 273 Q N 0.797 120.243 119.800 -0.591 0.000 2.267 273 Q HA 0.408 4.748 4.340 0.001 0.000 0.255 273 Q C 0.048 175.854 176.000 -0.322 0.000 0.923 273 Q CA -0.122 55.441 55.803 -0.400 0.000 0.925 273 Q CB 1.429 29.894 28.738 -0.455 0.000 1.195 273 Q HN 0.408 nan 8.270 nan 0.000 0.417 274 K N 2.821 123.003 120.400 -0.363 0.000 2.379 274 K HA 0.312 4.632 4.320 0.001 0.000 0.284 274 K C -0.265 176.140 176.600 -0.325 0.000 1.044 274 K CA -0.031 55.928 56.287 -0.547 0.000 0.974 274 K CB 0.079 32.305 32.500 -0.458 0.000 0.962 274 K HN 0.520 nan 8.250 nan 0.000 0.474 275 I N -1.960 118.423 120.570 -0.311 0.000 3.343 275 I HA 0.408 4.579 4.170 0.001 0.000 0.315 275 I C -0.956 175.047 176.117 -0.190 0.000 1.153 275 I CA -0.946 60.237 61.300 -0.196 0.000 0.952 275 I CB 1.552 39.461 38.000 -0.152 0.000 1.287 275 I HN 0.348 nan 8.210 nan 0.000 0.472 276 D N 2.152 122.465 120.400 -0.145 0.000 2.308 276 D HA 0.381 5.021 4.640 0.001 0.000 0.242 276 D C -2.002 174.185 176.300 -0.188 0.000 1.059 276 D CA -2.025 51.885 54.000 -0.149 0.000 0.830 276 D CB 2.669 43.420 40.800 -0.082 0.000 1.161 276 D HN 0.412 nan 8.370 nan 0.000 0.494 277 P HA -0.142 nan 4.420 nan 0.000 0.218 277 P C 0.451 177.638 177.300 -0.188 0.000 1.146 277 P CA 0.995 63.767 63.100 -0.547 0.000 0.813 277 P CB 0.575 31.422 31.700 -1.422 0.000 0.778 278 D N -0.966 119.423 120.400 -0.019 0.000 2.348 278 D HA -0.008 4.633 4.640 0.001 0.000 0.211 278 D C 1.606 177.968 176.300 0.103 0.000 0.998 278 D CA 1.306 55.411 54.000 0.175 0.000 0.873 278 D CB 0.066 40.997 40.800 0.219 0.000 0.925 278 D HN 0.353 nan 8.370 nan 0.000 0.524 279 T N -2.074 112.502 114.554 0.037 0.000 3.043 279 T HA 0.199 4.549 4.350 0.001 0.000 0.272 279 T C 0.964 175.678 174.700 0.023 0.000 0.990 279 T CA -0.436 61.684 62.100 0.033 0.000 0.897 279 T CB 0.309 69.189 68.868 0.019 0.000 1.111 279 T HN 0.026 nan 8.240 nan 0.000 0.529 280 I N 2.604 123.177 120.570 0.005 0.000 2.880 280 I HA 0.075 4.245 4.170 0.001 0.000 0.296 280 I C 0.121 176.265 176.117 0.044 0.000 1.220 280 I CA 0.069 61.375 61.300 0.009 0.000 1.435 280 I CB 0.456 38.441 38.000 -0.025 0.000 1.339 280 I HN 0.289 nan 8.210 nan 0.000 0.583 281 N N 6.267 125.011 118.700 0.074 0.000 2.420 281 N HA 0.216 4.957 4.740 0.001 0.000 0.249 281 N C 0.132 175.697 175.510 0.091 0.000 1.033 281 N CA -0.663 52.432 53.050 0.076 0.000 0.944 281 N CB 0.539 39.072 38.487 0.078 0.000 1.113 281 N HN 0.560 nan 8.380 nan 0.000 0.502 282 R N 1.996 122.538 120.500 0.071 0.000 2.363 282 R HA 0.022 4.362 4.340 0.001 0.000 0.236 282 R C -0.299 176.064 176.300 0.106 0.000 0.966 282 R CA 0.179 56.330 56.100 0.086 0.000 1.100 282 R CB 0.020 30.354 30.300 0.057 0.000 1.125 282 R HN 0.636 nan 8.270 nan 0.000 0.514 283 E N 1.107 121.366 120.200 0.098 0.000 2.134 283 E HA 0.074 4.424 4.350 0.001 0.000 0.278 283 E C -1.139 175.549 176.600 0.147 0.000 0.959 283 E CA -0.620 55.846 56.400 0.110 0.000 0.783 283 E CB 0.674 30.409 29.700 0.059 0.000 1.095 283 E HN -0.049 nan 8.360 nan 0.000 0.399 284 F N 3.976 123.967 119.950 0.068 0.000 2.484 284 F HA 0.362 4.890 4.527 0.001 0.000 0.360 284 F C 1.253 177.097 175.800 0.074 0.000 1.101 284 F CA 1.536 59.586 58.000 0.083 0.000 1.251 284 F CB 0.829 39.870 39.000 0.067 0.000 1.132 284 F HN 0.709 nan 8.300 nan 0.000 0.570 285 G N 3.281 111.763 108.800 -0.530 0.000 2.213 285 G HA2 -0.289 3.671 3.960 0.001 0.000 0.226 285 G HA3 -0.289 3.671 3.960 0.001 0.000 0.226 285 G C 0.764 175.592 174.900 -0.120 0.000 0.992 285 G CA 0.343 45.294 45.100 -0.250 0.000 0.632 285 G HN 1.453 nan 8.290 nan 0.000 0.511 286 V N -2.586 117.257 119.914 -0.119 0.000 2.913 286 V HA 0.310 4.430 4.120 0.001 0.000 0.260 286 V C 1.121 177.020 176.094 -0.325 0.000 1.098 286 V CA 1.069 63.242 62.300 -0.212 0.000 1.121 286 V CB -0.779 30.875 31.823 -0.281 0.000 0.714 286 V HN 0.430 nan 8.190 nan 0.000 0.487 287 Y N 0.945 121.194 120.300 -0.085 0.000 2.377 287 Y HA 0.539 5.089 4.550 0.001 0.000 0.339 287 Y C -1.258 174.610 175.900 -0.052 0.000 1.011 287 Y CA -2.352 55.722 58.100 -0.044 0.000 1.093 287 Y CB 1.723 40.173 38.460 -0.017 0.000 1.201 287 Y HN -0.126 nan 8.280 nan 0.000 0.455 288 P HA -0.159 nan 4.420 nan 0.000 0.220 288 P C 0.295 177.646 177.300 0.084 0.000 1.148 288 P CA 1.495 64.639 63.100 0.073 0.000 0.803 288 P CB 0.485 32.222 31.700 0.061 0.000 0.782 289 E N 0.238 120.513 120.200 0.126 0.000 2.153 289 E HA -0.163 4.187 4.350 0.001 0.000 0.194 289 E C 1.743 178.421 176.600 0.130 0.000 0.988 289 E CA 1.098 57.575 56.400 0.130 0.000 0.811 289 E CB -0.836 28.972 29.700 0.181 0.000 0.746 289 E HN 0.245 nan 8.360 nan 0.000 0.466 290 D N 0.653 121.078 120.400 0.041 0.000 2.160 290 D HA -0.245 4.395 4.640 0.001 0.000 0.189 290 D C 1.877 178.197 176.300 0.034 0.000 1.003 290 D CA 1.670 55.584 54.000 -0.144 0.000 0.846 290 D CB -0.179 40.212 40.800 -0.681 0.000 0.949 290 D HN 0.343 nan 8.370 nan 0.000 0.446 291 E N -0.130 120.114 120.200 0.072 0.000 2.140 291 E HA -0.075 4.276 4.350 0.001 0.000 0.191 291 E C 1.995 178.748 176.600 0.255 0.000 0.973 291 E CA 0.805 57.403 56.400 0.330 0.000 0.829 291 E CB 0.174 30.076 29.700 0.336 0.000 0.781 291 E HN 0.233 nan 8.360 nan 0.000 0.466 292 S N 0.359 116.151 115.700 0.154 0.000 2.382 292 S HA -0.144 4.326 4.470 0.001 0.000 0.228 292 S C 1.645 176.298 174.600 0.088 0.000 1.027 292 S CA 1.385 59.648 58.200 0.106 0.000 0.991 292 S CB -0.619 62.622 63.200 0.069 0.000 0.823 292 S HN 0.307 nan 8.310 nan 0.000 0.469 293 N N 1.223 119.989 118.700 0.111 0.000 2.309 293 N HA 0.099 4.839 4.740 0.001 0.000 0.182 293 N C 1.665 177.239 175.510 0.108 0.000 1.018 293 N CA 1.147 54.238 53.050 0.068 0.000 0.876 293 N CB -0.276 38.282 38.487 0.118 0.000 0.972 293 N HN 0.391 nan 8.380 nan 0.000 0.434 294 L N 0.569 121.899 121.223 0.178 0.000 2.049 294 L HA -0.040 4.301 4.340 0.001 0.000 0.203 294 L C 2.283 179.142 176.870 -0.018 0.000 1.074 294 L CA 0.935 55.865 54.840 0.150 0.000 0.749 294 L CB -0.331 41.912 42.059 0.306 0.000 0.907 294 L HN 0.075 nan 8.230 nan 0.000 0.439 295 R N 0.233 120.717 120.500 -0.027 0.000 2.152 295 R HA -0.114 4.226 4.340 0.001 0.000 0.232 295 R C 2.379 178.624 176.300 -0.090 0.000 1.117 295 R CA 1.103 57.131 56.100 -0.119 0.000 0.981 295 R CB -0.439 29.841 30.300 -0.034 0.000 0.870 295 R HN 0.362 nan 8.270 nan 0.000 0.451 296 A N 0.800 123.595 122.820 -0.041 0.000 1.902 296 A HA -0.203 4.117 4.320 0.001 0.000 0.217 296 A C 1.915 179.448 177.584 -0.085 0.000 1.181 296 A CA 1.192 53.196 52.037 -0.055 0.000 0.623 296 A CB -0.520 18.466 19.000 -0.022 0.000 0.818 296 A HN 0.410 nan 8.150 nan 0.000 0.443 297 F N 0.282 120.062 119.950 -0.283 0.000 2.187 297 F HA 0.010 4.538 4.527 0.001 0.000 0.295 297 F C 1.856 177.551 175.800 -0.176 0.000 1.091 297 F CA 1.278 59.080 58.000 -0.330 0.000 1.308 297 F CB -0.161 38.276 39.000 -0.938 0.000 1.030 297 F HN 0.121 nan 8.300 nan 0.000 0.487 298 L N 0.865 122.056 121.223 -0.053 0.000 1.994 298 L HA -0.238 4.103 4.340 0.001 0.000 0.208 298 L C 2.615 179.319 176.870 -0.277 0.000 1.071 298 L CA 2.094 56.826 54.840 -0.181 0.000 0.745 298 L CB -1.212 40.678 42.059 -0.281 0.000 0.892 298 L HN 0.303 nan 8.230 nan 0.000 0.431 299 E N 0.199 120.251 120.200 -0.246 0.000 2.209 299 E HA -0.296 4.055 4.350 0.001 0.000 0.196 299 E C 1.855 178.270 176.600 -0.309 0.000 0.993 299 E CA 1.549 57.811 56.400 -0.231 0.000 0.819 299 E CB -0.152 29.443 29.700 -0.176 0.000 0.745 299 E HN 0.470 nan 8.360 nan 0.000 0.477 300 E N 0.000 119.933 120.200 -0.446 0.000 2.166 300 E HA 0.049 4.400 4.350 0.001 0.000 0.192 300 E C -0.252 175.800 176.600 -0.914 0.000 0.967 300 E CA 0.689 56.671 56.400 -0.697 0.000 0.840 300 E CB 0.137 29.306 29.700 -0.885 0.000 0.795 300 E HN 0.338 nan 8.360 nan 0.000 0.470 304 G N 1.080 109.903 108.800 0.039 0.000 2.744 304 G HA2 0.321 4.282 3.960 0.001 0.000 0.211 304 G HA3 0.321 4.282 3.960 0.001 0.000 0.211 304 G C 0.990 175.806 174.900 -0.139 0.000 1.143 304 G CA 0.835 46.005 45.100 0.117 0.000 0.788 304 G HN 0.574 nan 8.290 nan 0.000 0.534 305 A N 0.067 122.554 122.820 -0.556 0.000 2.701 305 A HA 0.376 4.697 4.320 0.001 0.000 0.297 305 A C 0.689 178.044 177.584 -0.382 0.000 1.197 305 A CA -0.483 51.142 52.037 -0.686 0.000 0.963 305 A CB -0.402 17.831 19.000 -1.278 0.000 1.175 305 A HN 0.322 nan 8.150 nan 0.000 0.531 306 N N 0.221 118.770 118.700 -0.251 0.000 2.458 306 N HA 0.233 4.973 4.740 0.001 0.000 0.274 306 N C 0.809 176.291 175.510 -0.046 0.000 1.242 306 N CA 0.073 52.989 53.050 -0.224 0.000 0.904 306 N CB 0.225 38.591 38.487 -0.202 0.000 1.206 306 N HN 0.446 nan 8.380 nan 0.000 0.510 307 G N 0.202 109.023 108.800 0.035 0.000 2.504 307 G HA2 -0.009 3.951 3.960 0.001 0.000 0.257 307 G HA3 -0.009 3.951 3.960 0.001 0.000 0.257 307 G C -0.302 174.714 174.900 0.193 0.000 1.451 307 G CA -0.377 44.778 45.100 0.093 0.000 1.059 307 G HN 0.428 nan 8.290 nan 0.000 0.550 308 E N -0.749 119.527 120.200 0.127 0.000 2.415 308 E HA 0.081 4.432 4.350 0.001 0.000 0.263 308 E C -0.185 176.458 176.600 0.070 0.000 0.995 308 E CA -0.607 55.853 56.400 0.100 0.000 0.915 308 E CB 0.488 30.217 29.700 0.048 0.000 0.951 308 E HN 0.246 nan 8.360 nan 0.000 0.449 309 L N 5.414 126.640 121.223 0.005 0.000 2.500 309 L HA 0.023 4.363 4.340 0.001 0.000 0.272 309 L C 0.375 177.128 176.870 -0.194 0.000 1.149 309 L CA 0.844 55.526 54.840 -0.263 0.000 0.897 309 L CB 0.421 42.350 42.059 -0.217 0.000 1.178 309 L HN 0.620 nan 8.230 nan 0.000 0.473 310 K N 4.423 124.692 120.400 -0.218 0.000 2.242 310 K HA 0.182 4.502 4.320 0.001 0.000 0.200 310 K C 0.335 176.822 176.600 -0.188 0.000 1.050 310 K CA 0.291 56.494 56.287 -0.140 0.000 0.981 310 K CB 0.366 32.819 32.500 -0.078 0.000 0.795 310 K HN 0.633 nan 8.250 nan 0.000 0.477 311 R N -0.391 119.963 120.500 -0.242 0.000 2.687 311 R HA 0.328 4.669 4.340 0.001 0.000 0.265 311 R C -1.768 174.338 176.300 -0.324 0.000 1.048 311 R CA -0.563 55.380 56.100 -0.261 0.000 0.884 311 R CB 1.571 31.645 30.300 -0.376 0.000 1.258 311 R HN 0.138 nan 8.270 nan 0.000 0.469 312 G N 0.588 109.153 108.800 -0.391 0.000 2.642 312 G HA2 0.817 4.778 3.960 0.001 0.000 0.293 312 G HA3 0.817 4.778 3.960 0.001 0.000 0.293 312 G C -1.710 173.107 174.900 -0.139 0.000 1.341 312 G CA -0.270 44.422 45.100 -0.680 0.000 0.916 312 G HN 0.720 nan 8.290 nan 0.000 0.474 313 A N -0.435 122.406 122.820 0.035 0.000 2.594 313 A HA 0.778 5.098 4.320 0.001 0.000 0.295 313 A C -1.472 176.267 177.584 0.259 0.000 1.071 313 A CA -0.504 51.640 52.037 0.179 0.000 0.685 313 A CB 1.906 20.994 19.000 0.148 0.000 1.285 313 A HN 1.337 nan 8.150 nan 0.000 0.405 314 V N 0.610 120.682 119.914 0.263 0.000 2.540 314 V HA 0.677 4.798 4.120 0.001 0.000 0.302 314 V C -0.008 176.206 176.094 0.200 0.000 1.035 314 V CA -0.331 62.093 62.300 0.207 0.000 0.873 314 V CB 0.974 32.909 31.823 0.187 0.000 0.992 314 V HN 1.536 nan 8.190 nan 0.000 0.428 318 T N 3.209 117.917 114.554 0.257 0.000 2.930 318 T HA 0.451 4.801 4.350 0.001 0.000 0.313 318 T C -0.503 174.291 174.700 0.157 0.000 1.019 318 T CA -0.857 61.349 62.100 0.176 0.000 1.004 318 T CB 0.600 69.542 68.868 0.123 0.000 0.987 318 T HN 0.282 nan 8.240 nan 0.000 0.456 319 K N 2.275 122.791 120.400 0.195 0.000 2.118 319 K HA 0.630 4.951 4.320 0.001 0.000 0.267 319 K C 0.699 177.355 176.600 0.093 0.000 0.991 319 K CA -0.799 55.571 56.287 0.140 0.000 0.916 319 K CB 1.123 33.717 32.500 0.156 0.000 1.041 319 K HN 0.610 nan 8.250 nan 0.000 0.455 320 T N -1.313 113.278 114.554 0.062 0.000 2.923 320 T HA 0.289 4.639 4.350 0.001 0.000 0.281 320 T C 1.429 176.148 174.700 0.030 0.000 0.995 320 T CA -0.911 61.214 62.100 0.041 0.000 0.985 320 T CB 0.620 69.512 68.868 0.041 0.000 1.114 320 T HN 0.414 nan 8.240 nan 0.000 0.548 321 L N 0.572 121.807 121.223 0.021 0.000 2.083 321 L HA -0.013 4.327 4.340 0.001 0.000 0.209 321 L C 2.023 178.884 176.870 -0.015 0.000 1.083 321 L CA 1.560 56.406 54.840 0.010 0.000 0.752 321 L CB -0.545 41.521 42.059 0.013 0.000 0.899 321 L HN 0.811 nan 8.230 nan 0.000 0.433 322 D N -1.688 118.697 120.400 -0.025 0.000 2.349 322 D HA -0.072 4.568 4.640 0.001 0.000 0.214 322 D C 0.466 176.595 176.300 -0.284 0.000 1.063 322 D CA -0.092 53.851 54.000 -0.095 0.000 0.847 322 D CB -0.104 40.700 40.800 0.008 0.000 0.933 322 D HN 0.249 nan 8.370 nan 0.000 0.513 323 E N -0.377 119.741 120.200 -0.136 0.000 2.791 323 E HA -0.196 4.154 4.350 0.001 0.000 0.271 323 E C -0.546 176.049 176.600 -0.008 0.000 1.044 323 E CA 0.586 56.944 56.400 -0.071 0.000 0.814 323 E CB -1.372 28.276 29.700 -0.088 0.000 1.400 323 E HN 0.564 nan 8.360 nan 0.000 0.423 324 H N -0.736 118.451 119.070 0.195 0.000 2.533 324 H HA 0.344 4.900 4.556 0.000 0.000 0.343 324 H C 0.749 176.198 175.328 0.203 0.000 1.160 324 H CA -0.656 55.513 56.048 0.201 0.000 1.218 324 H CB 0.514 30.355 29.762 0.132 0.000 1.566 324 H HN -0.136 nan 8.280 nan 0.000 0.522 325 F N 0.629 120.730 119.950 0.252 0.000 2.472 325 F HA 0.185 4.713 4.527 0.001 0.000 0.312 325 F C 1.006 176.703 175.800 -0.171 0.000 1.256 325 F CA -0.425 57.382 58.000 -0.322 0.000 1.275 325 F CB -0.032 38.433 39.000 -0.893 0.000 1.228 325 F HN 0.249 nan 8.300 nan 0.000 0.567 326 I N 2.080 122.536 120.570 -0.190 0.000 2.439 326 I HA 0.366 4.537 4.170 0.001 0.000 0.283 326 I C -1.005 175.031 176.117 -0.134 0.000 1.023 326 I CA -0.033 61.216 61.300 -0.086 0.000 1.100 326 I CB 1.158 39.096 38.000 -0.103 0.000 1.238 326 I HN 0.297 nan 8.210 nan 0.000 0.445 327 I N 5.773 126.336 120.570 -0.011 0.000 2.531 327 I HA 0.464 4.634 4.170 0.001 0.000 0.283 327 I C -1.152 174.990 176.117 0.042 0.000 1.083 327 I CA -0.169 61.128 61.300 -0.005 0.000 1.071 327 I CB 1.563 39.543 38.000 -0.034 0.000 1.210 327 I HN 0.482 nan 8.210 nan 0.000 0.450 328 D N 4.614 125.025 120.400 0.018 0.000 2.769 328 D HA 0.439 5.079 4.640 0.001 0.000 0.309 328 D C -1.363 174.948 176.300 0.018 0.000 1.315 328 D CA -0.396 53.617 54.000 0.021 0.000 0.780 328 D CB 1.734 42.542 40.800 0.014 0.000 1.312 328 D HN 0.192 nan 8.370 nan 0.000 0.437 329 L N 1.326 122.565 121.223 0.027 0.000 2.439 329 L HA 0.263 4.604 4.340 0.001 0.000 0.261 329 L C 0.727 177.640 176.870 0.071 0.000 1.153 329 L CA -0.706 54.165 54.840 0.052 0.000 0.808 329 L CB 0.727 42.817 42.059 0.052 0.000 1.126 329 L HN 0.443 nan 8.230 nan 0.000 0.460 330 H N 4.645 123.721 119.070 0.010 0.000 2.929 330 H HA 0.040 4.597 4.556 0.001 0.000 0.317 330 H C -1.737 173.583 175.328 -0.012 0.000 1.031 330 H CA -1.694 54.362 56.048 0.013 0.000 1.466 330 H CB 1.363 31.165 29.762 0.066 0.000 1.482 330 H HN 0.333 nan 8.280 nan 0.000 0.561 331 P HA -0.164 nan 4.420 nan 0.000 0.218 331 P C 0.275 177.626 177.300 0.085 0.000 1.146 331 P CA 1.455 64.594 63.100 0.064 0.000 0.813 331 P CB 0.397 32.079 31.700 -0.030 0.000 0.778 332 E N -2.017 118.295 120.200 0.186 0.000 2.489 332 E HA 0.052 4.402 4.350 0.001 0.000 0.204 332 E C 0.136 176.308 176.600 -0.713 0.000 1.006 332 E CA 0.066 56.277 56.400 -0.315 0.000 0.936 332 E CB 0.143 29.555 29.700 -0.480 0.000 1.002 332 E HN 0.487 nan 8.360 nan 0.000 0.488 333 H N 0.135 119.187 119.070 -0.029 0.000 3.172 333 H HA 0.101 4.658 4.556 0.001 0.000 0.322 333 H C 0.518 175.842 175.328 -0.006 0.000 1.003 333 H CA -0.354 55.638 56.048 -0.093 0.000 1.466 333 H CB 1.642 31.246 29.762 -0.263 0.000 1.673 333 H HN 0.018 nan 8.280 nan 0.000 0.512 334 S N 1.759 117.511 115.700 0.087 0.000 2.507 334 S HA -0.163 4.307 4.470 0.001 0.000 0.235 334 S C 1.140 175.778 174.600 0.063 0.000 0.988 334 S CA 0.816 59.055 58.200 0.065 0.000 0.944 334 S CB -0.132 63.091 63.200 0.040 0.000 0.762 334 S HN 0.623 nan 8.310 nan 0.000 0.526 335 N N 0.949 119.691 118.700 0.069 0.000 2.268 335 N HA 0.123 4.864 4.740 0.001 0.000 0.204 335 N C -0.426 175.102 175.510 0.029 0.000 1.124 335 N CA -0.171 52.904 53.050 0.042 0.000 0.838 335 N CB 0.115 38.623 38.487 0.034 0.000 0.994 335 N HN 0.335 nan 8.380 nan 0.000 0.489 336 V N 0.826 120.771 119.914 0.052 0.000 2.531 336 V HA 0.420 4.540 4.120 0.001 0.000 0.301 336 V C -0.433 175.699 176.094 0.064 0.000 1.034 336 V CA -0.955 61.367 62.300 0.037 0.000 0.865 336 V CB 2.087 33.923 31.823 0.022 0.000 0.995 336 V HN -0.086 nan 8.190 nan 0.000 0.424 337 V N 5.505 125.436 119.914 0.028 0.000 2.513 337 V HA 0.561 4.682 4.120 0.001 0.000 0.299 337 V C -0.351 175.751 176.094 0.012 0.000 1.035 337 V CA -0.616 61.699 62.300 0.024 0.000 0.889 337 V CB 1.920 33.748 31.823 0.007 0.000 0.988 337 V HN 0.581 nan 8.190 nan 0.000 0.440 338 I N 3.392 123.967 120.570 0.010 0.000 2.404 338 I HA 0.747 4.917 4.170 0.001 0.000 0.293 338 I C 0.202 176.322 176.117 0.005 0.000 0.992 338 I CA -0.586 60.711 61.300 -0.004 0.000 1.149 338 I CB 1.609 39.588 38.000 -0.034 0.000 1.315 338 I HN 0.746 nan 8.210 nan 0.000 0.446 339 A N 5.094 127.937 122.820 0.038 0.000 2.410 339 A HA 0.902 5.223 4.320 0.001 0.000 0.289 339 A C -0.445 177.214 177.584 0.125 0.000 1.200 339 A CA -0.273 51.828 52.037 0.107 0.000 0.751 339 A CB 1.172 20.292 19.000 0.199 0.000 1.161 339 A HN 0.936 nan 8.150 nan 0.000 0.459 340 A N 0.856 123.582 122.820 -0.156 0.000 2.568 340 A HA 0.846 5.166 4.320 0.001 0.000 0.291 340 A C 0.759 178.054 177.584 -0.482 0.000 1.159 340 A CA -0.033 51.908 52.037 -0.160 0.000 0.679 340 A CB 0.030 19.005 19.000 -0.042 0.000 1.285 340 A HN 2.553 nan 8.150 nan 0.000 0.428 341 G N -1.290 107.388 108.800 -0.203 0.000 2.356 341 G HA2 -0.224 3.736 3.960 0.001 0.000 0.296 341 G HA3 -0.224 3.736 3.960 0.001 0.000 0.296 341 G C 0.172 174.937 174.900 -0.224 0.000 1.022 341 G CA 0.813 45.824 45.100 -0.149 0.000 0.961 341 G HN 0.969 nan 8.290 nan 0.000 0.510 342 F N 0.925 120.833 119.950 -0.071 0.000 2.771 342 F HA 0.138 4.666 4.527 0.001 0.000 0.299 342 F C 2.020 177.764 175.800 -0.093 0.000 1.177 342 F CA 0.832 58.666 58.000 -0.277 0.000 1.450 342 F CB 0.011 38.684 39.000 -0.545 0.000 1.114 342 F HN 0.339 nan 8.300 nan 0.000 0.587 343 S N 0.336 116.092 115.700 0.094 0.000 3.405 343 S HA -0.223 4.247 4.470 0.001 0.000 0.378 343 S C 1.635 176.190 174.600 -0.076 0.000 1.012 343 S CA 0.692 58.938 58.200 0.077 0.000 1.144 343 S CB -1.861 61.437 63.200 0.163 0.000 0.903 343 S HN 1.027 nan 8.310 nan 0.000 0.470 344 G N 0.507 109.133 108.800 -0.291 0.000 2.159 344 G HA2 -0.316 3.644 3.960 0.001 0.000 0.256 344 G HA3 -0.316 3.644 3.960 0.001 0.000 0.256 344 G C -0.094 174.640 174.900 -0.277 0.000 0.977 344 G CA 0.927 45.465 45.100 -0.936 0.000 0.652 344 G HN 1.556 nan 8.290 nan 0.000 0.531 345 H N -3.673 115.409 119.070 0.020 0.000 2.904 345 H HA 0.531 5.087 4.556 0.001 0.000 0.242 345 H C 1.515 177.126 175.328 0.472 0.000 1.193 345 H CA 0.524 56.694 56.048 0.204 0.000 0.946 345 H CB 0.179 30.097 29.762 0.260 0.000 2.135 345 H HN 0.338 nan 8.280 nan 0.000 0.652 346 G N -0.266 108.598 108.800 0.106 0.000 2.887 346 G HA2 -0.097 3.864 3.960 0.001 0.000 0.211 346 G HA3 -0.097 3.864 3.960 0.001 0.000 0.211 346 G C 0.933 175.796 174.900 -0.062 0.000 1.152 346 G CA -0.063 45.001 45.100 -0.060 0.000 0.769 346 G HN 0.376 nan 8.290 nan 0.000 0.541 347 F N 2.773 122.685 119.950 -0.064 0.000 2.126 347 F HA -0.111 4.417 4.527 0.001 0.000 0.299 347 F C 2.819 178.648 175.800 0.048 0.000 1.096 347 F CA 1.972 59.943 58.000 -0.049 0.000 1.255 347 F CB 0.181 39.144 39.000 -0.061 0.000 0.997 347 F HN 0.230 nan 8.300 nan 0.000 0.479 348 K N -0.973 119.467 120.400 0.067 0.000 2.281 348 K HA -0.199 4.121 4.320 0.001 0.000 0.203 348 K C 1.402 177.975 176.600 -0.045 0.000 1.046 348 K CA 1.864 58.143 56.287 -0.013 0.000 0.938 348 K CB -0.908 31.444 32.500 -0.248 0.000 0.737 348 K HN 0.308 nan 8.250 nan 0.000 0.458 349 F N 2.049 122.036 119.950 0.060 0.000 2.749 349 F HA 0.103 4.630 4.527 0.001 0.000 0.300 349 F C 2.329 178.001 175.800 -0.213 0.000 1.103 349 F CA 0.299 58.283 58.000 -0.027 0.000 1.342 349 F CB 0.208 39.243 39.000 0.059 0.000 1.098 349 F HN 0.110 nan 8.300 nan 0.000 0.586 350 S N -0.096 115.502 115.700 -0.170 0.000 2.387 350 S HA -0.263 4.208 4.470 0.001 0.000 0.230 350 S C 2.251 176.652 174.600 -0.331 0.000 1.035 350 S CA 1.550 59.543 58.200 -0.345 0.000 1.014 350 S CB -1.130 61.718 63.200 -0.586 0.000 0.836 350 S HN 0.444 nan 8.310 nan 0.000 0.466 351 S N 2.200 117.564 115.700 -0.559 0.000 2.356 351 S HA 0.056 4.526 4.470 0.001 0.000 0.223 351 S C 2.160 176.496 174.600 -0.440 0.000 1.032 351 S CA 0.936 58.689 58.200 -0.746 0.000 1.005 351 S CB -1.646 60.546 63.200 -1.680 0.000 0.867 351 S HN 0.671 nan 8.310 nan 0.000 0.449 352 G N 1.402 109.993 108.800 -0.348 0.000 2.418 352 G HA2 -0.109 3.851 3.960 0.001 0.000 0.217 352 G HA3 -0.109 3.851 3.960 0.001 0.000 0.217 352 G C 1.456 176.219 174.900 -0.228 0.000 1.158 352 G CA 0.988 45.970 45.100 -0.196 0.000 0.771 352 G HN 0.477 nan 8.290 nan 0.000 0.545 353 V N 1.597 121.390 119.914 -0.201 0.000 2.490 353 V HA -0.058 4.063 4.120 0.001 0.000 0.250 353 V C 3.120 179.086 176.094 -0.214 0.000 1.061 353 V CA 1.802 63.979 62.300 -0.205 0.000 1.064 353 V CB -0.941 30.755 31.823 -0.211 0.000 0.670 353 V HN 0.439 nan 8.190 nan 0.000 0.461 354 G N -0.357 108.296 108.800 -0.245 0.000 2.440 354 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 354 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 354 G C 1.525 176.310 174.900 -0.191 0.000 1.154 354 G CA 1.047 46.005 45.100 -0.237 0.000 0.767 354 G HN 0.604 nan 8.290 nan 0.000 0.552 355 E N -0.116 119.970 120.200 -0.188 0.000 2.072 355 E HA -0.082 4.268 4.350 0.001 0.000 0.191 355 E C 2.571 179.087 176.600 -0.141 0.000 0.985 355 E CA 0.978 57.296 56.400 -0.137 0.000 0.801 355 E CB -0.092 29.552 29.700 -0.093 0.000 0.750 355 E HN 0.239 nan 8.360 nan 0.000 0.452 356 V N 1.384 121.161 119.914 -0.229 0.000 2.343 356 V HA -0.255 3.866 4.120 0.001 0.000 0.247 356 V C 2.448 178.479 176.094 -0.104 0.000 1.051 356 V CA 1.480 63.657 62.300 -0.206 0.000 1.036 356 V CB -0.415 31.246 31.823 -0.269 0.000 0.654 356 V HN 0.360 nan 8.190 nan 0.000 0.451 357 L N -0.279 120.881 121.223 -0.104 0.000 2.083 357 L HA -0.167 4.174 4.340 0.001 0.000 0.209 357 L C 2.702 179.537 176.870 -0.060 0.000 1.083 357 L CA 1.789 56.587 54.840 -0.070 0.000 0.752 357 L CB -0.693 41.320 42.059 -0.076 0.000 0.899 357 L HN 0.382 nan 8.230 nan 0.000 0.433 358 S N -0.478 115.177 115.700 -0.075 0.000 2.356 358 S HA -0.227 4.243 4.470 0.001 0.000 0.223 358 S C 1.973 176.548 174.600 -0.041 0.000 1.032 358 S CA 1.421 59.582 58.200 -0.065 0.000 1.005 358 S CB -0.044 63.106 63.200 -0.084 0.000 0.867 358 S HN 0.442 nan 8.310 nan 0.000 0.449 359 Q N 0.302 120.082 119.800 -0.034 0.000 2.050 359 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 359 Q C 2.341 178.339 176.000 -0.005 0.000 0.980 359 Q CA 1.562 57.358 55.803 -0.010 0.000 0.840 359 Q CB -0.329 28.416 28.738 0.012 0.000 0.898 359 Q HN 0.505 nan 8.270 nan 0.000 0.424 360 L N 0.094 121.312 121.223 -0.008 0.000 2.046 360 L HA -0.201 4.140 4.340 0.001 0.000 0.208 360 L C 2.486 179.357 176.870 0.001 0.000 1.077 360 L CA 1.039 55.879 54.840 0.000 0.000 0.747 360 L CB -0.574 41.485 42.059 -0.001 0.000 0.896 360 L HN 0.242 nan 8.230 nan 0.000 0.432 361 A N -0.206 122.609 122.820 -0.008 0.000 1.930 361 A HA -0.097 4.223 4.320 0.001 0.000 0.217 361 A C 2.192 179.776 177.584 -0.000 0.000 1.175 361 A CA 1.199 53.233 52.037 -0.004 0.000 0.627 361 A CB -0.437 18.555 19.000 -0.015 0.000 0.815 361 A HN 0.366 nan 8.150 nan 0.000 0.443 362 L N -0.876 120.344 121.223 -0.005 0.000 2.162 362 L HA -0.025 4.316 4.340 0.001 0.000 0.205 362 L C 2.458 179.331 176.870 0.004 0.000 1.086 362 L CA 1.680 56.520 54.840 -0.001 0.000 0.778 362 L CB -0.225 41.829 42.059 -0.009 0.000 0.928 362 L HN 0.617 nan 8.230 nan 0.000 0.446 363 T N -5.241 109.316 114.554 0.005 0.000 3.043 363 T HA 0.273 4.624 4.350 0.001 0.000 0.272 363 T C 1.373 176.080 174.700 0.011 0.000 0.990 363 T CA 0.460 62.565 62.100 0.008 0.000 0.897 363 T CB 0.977 69.849 68.868 0.007 0.000 1.111 363 T HN 0.349 nan 8.240 nan 0.000 0.529 364 G N 1.487 110.294 108.800 0.012 0.000 2.168 364 G HA2 -0.253 3.707 3.960 0.001 0.000 0.263 364 G HA3 -0.253 3.707 3.960 0.001 0.000 0.263 364 G C -0.061 174.849 174.900 0.015 0.000 0.977 364 G CA 0.754 45.863 45.100 0.016 0.000 0.659 364 G HN 0.761 nan 8.290 nan 0.000 0.533 365 K N -1.496 118.913 120.400 0.015 0.000 2.469 365 K HA 0.772 5.093 4.320 0.001 0.000 0.268 365 K C -0.874 175.743 176.600 0.027 0.000 1.027 365 K CA -0.306 55.992 56.287 0.019 0.000 0.893 365 K CB 2.132 34.641 32.500 0.016 0.000 1.460 365 K HN 0.178 nan 8.250 nan 0.000 0.449 366 T N -0.429 114.150 114.554 0.042 0.000 2.894 366 T HA 0.117 4.467 4.350 0.001 0.000 0.309 366 T C 0.031 174.786 174.700 0.092 0.000 1.208 366 T CA -0.583 61.563 62.100 0.077 0.000 1.016 366 T CB 1.445 70.364 68.868 0.085 0.000 1.192 366 T HN 0.746 nan 8.240 nan 0.000 0.491 367 E N 1.360 121.632 120.200 0.121 0.000 2.216 367 E HA -0.034 4.316 4.350 0.001 0.000 0.192 367 E C -0.189 176.422 176.600 0.019 0.000 0.988 367 E CA 0.601 57.022 56.400 0.036 0.000 0.834 367 E CB -0.292 29.390 29.700 -0.030 0.000 0.772 367 E HN 0.657 nan 8.360 nan 0.000 0.479 368 H N 1.251 120.320 119.070 -0.001 0.000 2.690 368 H HA 0.139 4.695 4.556 0.001 0.000 0.365 368 H C -0.420 174.906 175.328 -0.003 0.000 1.142 368 H CA -0.185 55.865 56.048 0.004 0.000 1.417 368 H CB 0.564 30.339 29.762 0.022 0.000 1.446 368 H HN 0.022 nan 8.280 nan 0.000 0.599 369 D N 2.540 122.999 120.400 0.098 0.000 2.336 369 D HA 0.034 4.674 4.640 0.001 0.000 0.249 369 D C 0.436 176.738 176.300 0.004 0.000 1.213 369 D CA -0.318 53.690 54.000 0.014 0.000 0.870 369 D CB 0.143 40.918 40.800 -0.041 0.000 1.076 369 D HN 0.654 nan 8.370 nan 0.000 0.483 370 I N 1.049 121.626 120.570 0.012 0.000 3.833 370 I HA 0.143 4.313 4.170 0.001 0.000 0.328 370 I C 1.264 177.334 176.117 -0.078 0.000 1.554 370 I CA -0.484 60.843 61.300 0.046 0.000 1.116 370 I CB 0.206 38.316 38.000 0.183 0.000 1.182 370 I HN 0.142 nan 8.210 nan 0.000 0.459 371 S N 2.417 118.024 115.700 -0.155 0.000 2.399 371 S HA -0.182 4.289 4.470 0.001 0.000 0.231 371 S C 1.913 176.347 174.600 -0.277 0.000 1.022 371 S CA 1.295 59.396 58.200 -0.165 0.000 0.983 371 S CB -0.804 62.311 63.200 -0.140 0.000 0.803 371 S HN 0.784 nan 8.310 nan 0.000 0.480 372 I N -2.918 117.332 120.570 -0.534 0.000 3.001 372 I HA 0.162 4.333 4.170 0.001 0.000 0.268 372 I C 0.801 176.521 176.117 -0.663 0.000 1.267 372 I CA 0.839 61.715 61.300 -0.708 0.000 1.472 372 I CB -0.546 36.813 38.000 -1.067 0.000 1.089 372 I HN 0.079 nan 8.210 nan 0.000 0.468 373 F N 1.136 120.970 119.950 -0.192 0.000 2.639 373 F HA 0.335 4.862 4.527 0.001 0.000 0.302 373 F C 1.447 177.198 175.800 -0.081 0.000 1.097 373 F CA -0.891 57.034 58.000 -0.125 0.000 1.294 373 F CB -0.661 38.281 39.000 -0.096 0.000 1.027 373 F HN -0.060 nan 8.300 nan 0.000 0.550 374 S N 1.253 116.969 115.700 0.026 0.000 2.558 374 S HA -0.008 4.463 4.470 0.001 0.000 0.293 374 S C 1.474 176.079 174.600 0.008 0.000 1.292 374 S CA -0.282 57.922 58.200 0.008 0.000 1.063 374 S CB 0.287 63.469 63.200 -0.031 0.000 0.831 374 S HN 0.454 nan 8.310 nan 0.000 0.499 375 I N 4.130 124.697 120.570 -0.005 0.000 3.291 375 I HA -0.011 4.160 4.170 0.001 0.000 0.279 375 I C 1.006 177.104 176.117 -0.032 0.000 1.294 375 I CA 0.844 62.128 61.300 -0.026 0.000 1.428 375 I CB -0.148 37.819 38.000 -0.055 0.000 1.070 375 I HN 0.723 nan 8.210 nan 0.000 0.478 376 N N 0.564 119.248 118.700 -0.026 0.000 2.230 376 N HA 0.053 4.793 4.740 0.001 0.000 0.202 376 N C -0.033 175.464 175.510 -0.022 0.000 1.119 376 N CA -0.362 52.673 53.050 -0.026 0.000 0.851 376 N CB 0.235 38.706 38.487 -0.025 0.000 0.990 376 N HN 0.306 nan 8.380 nan 0.000 0.497 377 R N 1.464 121.952 120.500 -0.019 0.000 2.590 377 R HA 0.166 4.507 4.340 0.001 0.000 0.274 377 R C -1.846 174.449 176.300 -0.008 0.000 1.061 377 R CA -1.070 55.019 56.100 -0.018 0.000 1.081 377 R CB 0.121 30.410 30.300 -0.020 0.000 0.984 377 R HN -0.068 nan 8.270 nan 0.000 0.448 378 P HA -0.202 nan 4.420 nan 0.000 0.217 378 P C 0.981 178.284 177.300 0.004 0.000 1.150 378 P CA 1.708 64.806 63.100 -0.003 0.000 0.832 378 P CB 0.008 31.705 31.700 -0.005 0.000 0.787 379 A N -0.781 122.046 122.820 0.012 0.000 2.172 379 A HA -0.091 4.229 4.320 0.001 0.000 0.216 379 A C 2.113 179.711 177.584 0.023 0.000 1.154 379 A CA 0.823 52.873 52.037 0.022 0.000 0.701 379 A CB -1.351 17.673 19.000 0.039 0.000 0.789 379 A HN 0.163 nan 8.150 nan 0.000 0.465 380 L N -1.632 119.602 121.223 0.019 0.000 2.209 380 L HA 0.157 4.497 4.340 0.001 0.000 0.207 380 L C 0.430 177.304 176.870 0.007 0.000 1.094 380 L CA 1.331 56.181 54.840 0.017 0.000 0.790 380 L CB -0.134 41.933 42.059 0.013 0.000 0.932 380 L HN 0.314 nan 8.230 nan 0.000 0.447 381 K N 0.826 121.228 120.400 0.003 0.000 3.181 381 K HA -0.159 4.161 4.320 0.001 0.000 0.269 381 K C -0.220 176.377 176.600 -0.005 0.000 1.097 381 K CA 0.982 57.269 56.287 -0.000 0.000 0.783 381 K CB -1.774 30.727 32.500 0.003 0.000 1.267 381 K HN 0.648 nan 8.250 nan 0.000 0.484 382 E N 0.257 120.450 120.200 -0.012 0.000 2.349 382 E HA 0.651 5.002 4.350 0.001 0.000 0.262 382 E C 0.139 176.727 176.600 -0.021 0.000 1.088 382 E CA 0.049 56.436 56.400 -0.022 0.000 0.899 382 E CB 1.599 31.278 29.700 -0.035 0.000 1.044 382 E HN 0.283 nan 8.360 nan 0.000 0.420 383 S N 0.857 116.543 115.700 -0.024 0.000 2.636 383 S HA 0.549 5.019 4.470 0.001 0.000 0.266 383 S C -1.286 173.306 174.600 -0.013 0.000 1.147 383 S CA -1.002 57.188 58.200 -0.016 0.000 0.815 383 S CB 0.463 63.659 63.200 -0.005 0.000 1.119 383 S HN 0.256 nan 8.310 nan 0.000 0.470 384 L N 1.384 122.608 121.223 0.001 0.000 2.334 384 L HA 0.698 5.038 4.340 0.001 0.000 0.270 384 L C 0.503 177.389 176.870 0.026 0.000 1.018 384 L CA -0.317 54.535 54.840 0.020 0.000 0.811 384 L CB 1.209 43.286 42.059 0.030 0.000 1.271 384 L HN 0.828 nan 8.230 nan 0.000 0.443 385 Q N 0.000 119.824 119.800 0.040 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481