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 3m13_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLRLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL K 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 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 T N 1.333 115.913 114.554 0.043 0.000 2.963 2 T HA 0.498 4.849 4.350 0.002 0.000 0.343 2 T C -0.843 173.899 174.700 0.071 0.000 1.146 2 T CA -0.333 61.797 62.100 0.050 0.000 1.016 2 T CB 0.789 69.862 68.868 0.343 0.000 1.046 2 T HN 0.327 nan 8.240 nan 0.000 0.496 3 H N 2.346 121.265 119.070 -0.252 0.000 2.505 3 H HA 0.643 5.200 4.556 0.002 0.000 0.338 3 H C -1.391 173.732 175.328 -0.341 0.000 1.057 3 H CA -1.023 54.946 56.048 -0.132 0.000 1.202 3 H CB 0.532 30.245 29.762 -0.081 0.000 1.466 3 H HN 0.453 nan 8.280 nan 0.000 0.499 4 F N 2.180 121.844 119.950 -0.476 0.000 2.541 4 F HA 0.203 4.731 4.527 0.002 0.000 0.331 4 F C 1.240 176.837 175.800 -0.338 0.000 1.057 4 F CA -0.691 57.147 58.000 -0.271 0.000 0.975 4 F CB 1.464 40.370 39.000 -0.156 0.000 1.246 4 F HN 0.579 nan 8.300 nan 0.000 0.484 5 D N 0.194 120.624 120.400 0.050 0.000 2.123 5 D HA 0.005 4.646 4.640 0.002 0.000 0.200 5 D C 0.019 176.327 176.300 0.014 0.000 0.976 5 D CA 1.558 55.573 54.000 0.024 0.000 0.831 5 D CB 0.207 41.032 40.800 0.042 0.000 0.974 5 D HN 0.015 nan 8.370 nan 0.000 0.469 6 V N 0.846 120.780 119.914 0.034 0.000 2.760 6 V HA 0.381 4.502 4.120 0.002 0.000 0.309 6 V C -0.324 175.743 176.094 -0.044 0.000 1.077 6 V CA -0.769 61.527 62.300 -0.006 0.000 0.910 6 V CB 2.787 34.598 31.823 -0.019 0.000 1.008 6 V HN -0.130 nan 8.190 nan 0.000 0.424 7 I N 3.448 123.986 120.570 -0.054 0.000 2.441 7 I HA 0.537 4.709 4.170 0.002 0.000 0.295 7 I C -0.693 175.379 176.117 -0.075 0.000 0.994 7 I CA -0.863 60.371 61.300 -0.110 0.000 1.144 7 I CB 2.190 40.144 38.000 -0.077 0.000 1.314 7 I HN 0.298 nan 8.210 nan 0.000 0.445 8 V N 7.039 126.889 119.914 -0.106 0.000 2.357 8 V HA 0.271 4.392 4.120 0.002 0.000 0.284 8 V C -0.052 176.012 176.094 -0.051 0.000 1.018 8 V CA -0.723 61.539 62.300 -0.063 0.000 0.841 8 V CB 1.552 33.330 31.823 -0.075 0.000 0.991 8 V HN 0.365 nan 8.190 nan 0.000 0.437 9 V N 4.596 124.517 119.914 0.012 0.000 2.353 9 V HA 0.733 4.854 4.120 0.002 0.000 0.264 9 V C 0.784 176.900 176.094 0.037 0.000 1.049 9 V CA 0.516 62.838 62.300 0.036 0.000 0.896 9 V CB 0.560 32.483 31.823 0.167 0.000 1.025 9 V HN 1.250 nan 8.190 nan 0.000 0.475 10 G N 4.507 113.304 108.800 -0.005 0.000 3.055 10 G HA2 0.194 4.155 3.960 0.002 0.000 0.654 10 G HA3 0.194 4.155 3.960 0.002 0.000 0.654 10 G C -0.176 174.743 174.900 0.031 0.000 1.134 10 G CA -0.330 44.788 45.100 0.030 0.000 1.049 10 G HN 1.441 nan 8.290 nan 0.000 0.458 11 A N 1.720 124.554 122.820 0.025 0.000 3.249 11 A HA 0.818 5.139 4.320 0.002 0.000 0.297 11 A C 1.252 178.861 177.584 0.041 0.000 1.302 11 A CA 1.020 53.062 52.037 0.008 0.000 1.074 11 A CB -0.062 18.920 19.000 -0.031 0.000 1.132 11 A HN 1.938 nan 8.150 nan 0.000 0.575 12 G N -0.330 108.514 108.800 0.074 0.000 3.019 12 G HA2 0.380 4.341 3.960 0.002 0.000 0.152 12 G HA3 0.380 4.341 3.960 0.002 0.000 0.152 12 G C 1.173 176.082 174.900 0.015 0.000 1.320 12 G CA 0.611 45.757 45.100 0.078 0.000 1.013 12 G HN 0.322 nan 8.290 nan 0.000 0.593 13 S N 0.083 115.839 115.700 0.092 0.000 2.368 13 S HA -0.179 4.292 4.470 0.002 0.000 0.226 13 S C 2.427 176.957 174.600 -0.118 0.000 1.044 13 S CA 1.873 60.103 58.200 0.051 0.000 1.062 13 S CB -0.281 62.959 63.200 0.067 0.000 0.931 13 S HN 0.328 nan 8.310 nan 0.000 0.440 14 M N 0.700 120.198 119.600 -0.171 0.000 2.248 14 M HA 0.146 4.627 4.480 0.002 0.000 0.265 14 M C 2.586 178.808 176.300 -0.131 0.000 1.079 14 M CA 1.334 56.497 55.300 -0.228 0.000 1.150 14 M CB -2.098 30.329 32.600 -0.289 0.000 1.366 14 M HN 0.436 nan 8.290 nan 0.000 0.433 15 G N -0.054 108.705 108.800 -0.069 0.000 2.408 15 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 15 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 15 G C 1.592 176.452 174.900 -0.067 0.000 1.150 15 G CA 0.769 45.838 45.100 -0.052 0.000 0.776 15 G HN 0.311 nan 8.290 nan 0.000 0.542 16 M N 1.233 120.803 119.600 -0.050 0.000 2.175 16 M HA 0.274 4.755 4.480 0.002 0.000 0.264 16 M C 2.665 178.889 176.300 -0.125 0.000 1.063 16 M CA 1.388 56.668 55.300 -0.033 0.000 1.119 16 M CB -0.289 32.329 32.600 0.029 0.000 1.377 16 M HN 0.225 nan 8.290 nan 0.000 0.415 17 A N -0.313 122.369 122.820 -0.229 0.000 1.877 17 A HA 0.013 4.335 4.320 0.002 0.000 0.216 17 A C 2.355 179.718 177.584 -0.369 0.000 1.186 17 A CA 1.991 53.663 52.037 -0.608 0.000 0.620 17 A CB -1.449 17.275 19.000 -0.461 0.000 0.822 17 A HN 0.575 nan 8.150 nan 0.000 0.443 18 A N -0.402 122.288 122.820 -0.217 0.000 1.892 18 A HA 0.033 4.354 4.320 0.002 0.000 0.218 18 A C 2.471 179.977 177.584 -0.131 0.000 1.188 18 A CA 2.189 54.135 52.037 -0.153 0.000 0.631 18 A CB -1.560 17.377 19.000 -0.105 0.000 0.822 18 A HN 0.833 nan 8.150 nan 0.000 0.447 19 G N -1.825 106.912 108.800 -0.106 0.000 2.442 19 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 19 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 19 G C 1.558 176.427 174.900 -0.052 0.000 1.141 19 G CA 1.334 46.390 45.100 -0.073 0.000 0.763 19 G HN 0.698 nan 8.290 nan 0.000 0.554 20 Y N 0.915 121.092 120.300 -0.204 0.000 2.200 20 Y HA -0.147 4.404 4.550 0.002 0.000 0.290 20 Y C 3.028 178.828 175.900 -0.166 0.000 1.137 20 Y CA 2.020 60.011 58.100 -0.181 0.000 1.163 20 Y CB -0.050 38.222 38.460 -0.313 0.000 0.988 20 Y HN 0.135 nan 8.280 nan 0.000 0.518 21 Q N 0.633 120.248 119.800 -0.307 0.000 2.112 21 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 21 Q C 2.406 178.249 176.000 -0.262 0.000 0.987 21 Q CA 2.054 57.653 55.803 -0.340 0.000 0.858 21 Q CB -0.596 28.024 28.738 -0.196 0.000 0.905 21 Q HN 0.588 nan 8.270 nan 0.000 0.420 22 L N -0.217 120.899 121.223 -0.178 0.000 2.044 22 L HA -0.095 4.246 4.340 0.002 0.000 0.205 22 L C 2.459 179.256 176.870 -0.122 0.000 1.075 22 L CA 1.010 55.777 54.840 -0.122 0.000 0.747 22 L CB -0.596 41.412 42.059 -0.084 0.000 0.903 22 L HN 0.111 nan 8.230 nan 0.000 0.435 23 A N -0.339 122.405 122.820 -0.127 0.000 2.015 23 A HA -0.213 4.108 4.320 0.002 0.000 0.219 23 A C 2.334 179.848 177.584 -0.116 0.000 1.163 23 A CA 1.471 53.458 52.037 -0.084 0.000 0.646 23 A CB -0.369 18.607 19.000 -0.041 0.000 0.806 23 A HN 0.272 nan 8.150 nan 0.000 0.448 24 K N -0.372 119.891 120.400 -0.228 0.000 2.209 24 K HA -0.121 4.200 4.320 0.002 0.000 0.204 24 K C 1.395 177.902 176.600 -0.155 0.000 1.048 24 K CA 1.378 57.513 56.287 -0.254 0.000 0.940 24 K CB -0.081 32.135 32.500 -0.474 0.000 0.729 24 K HN 0.641 nan 8.250 nan 0.000 0.451 25 Q N -0.855 118.863 119.800 -0.136 0.000 2.247 25 Q HA 0.127 4.468 4.340 0.002 0.000 0.205 25 Q C 0.455 176.423 176.000 -0.054 0.000 0.896 25 Q CA 0.337 56.089 55.803 -0.085 0.000 0.950 25 Q CB 0.942 29.633 28.738 -0.079 0.000 1.054 25 Q HN 0.474 nan 8.270 nan 0.000 0.482 26 G N 0.696 109.468 108.800 -0.047 0.000 2.153 26 G HA2 -0.268 3.693 3.960 0.002 0.000 0.252 26 G HA3 -0.268 3.693 3.960 0.002 0.000 0.252 26 G C 0.189 175.082 174.900 -0.012 0.000 0.994 26 G CA 0.035 45.122 45.100 -0.022 0.000 0.698 26 G HN 0.276 nan 8.290 nan 0.000 0.521 27 V N 0.998 120.900 119.914 -0.020 0.000 2.470 27 V HA 0.270 4.391 4.120 0.002 0.000 0.276 27 V C 1.052 177.160 176.094 0.024 0.000 1.040 27 V CA 0.191 62.490 62.300 -0.003 0.000 1.008 27 V CB 1.450 33.262 31.823 -0.018 0.000 0.990 27 V HN 0.479 nan 8.190 nan 0.000 0.477 28 K N 4.051 124.483 120.400 0.054 0.000 2.349 28 K HA 0.303 4.624 4.320 0.002 0.000 0.289 28 K C -0.390 176.327 176.600 0.195 0.000 1.064 28 K CA 0.052 56.410 56.287 0.117 0.000 0.947 28 K CB 0.360 32.917 32.500 0.095 0.000 1.007 28 K HN 0.770 nan 8.250 nan 0.000 0.478 29 T N 5.012 119.666 114.554 0.166 0.000 2.886 29 T HA 0.343 4.694 4.350 0.002 0.000 0.292 29 T C -1.520 173.056 174.700 -0.206 0.000 1.012 29 T CA -0.740 61.362 62.100 0.005 0.000 0.982 29 T CB 1.132 69.977 68.868 -0.039 0.000 1.018 29 T HN 0.544 nan 8.240 nan 0.000 0.451 30 L N 3.963 124.866 121.223 -0.534 0.000 2.341 30 L HA 0.743 5.084 4.340 0.002 0.000 0.278 30 L C -1.753 174.845 176.870 -0.453 0.000 1.005 30 L CA -0.645 53.703 54.840 -0.819 0.000 0.818 30 L CB 1.006 42.129 42.059 -1.560 0.000 1.259 30 L HN 0.531 nan 8.230 nan 0.000 0.418 31 L N 5.921 126.939 121.223 -0.342 0.000 2.287 31 L HA 0.609 4.950 4.340 0.002 0.000 0.287 31 L C -0.684 176.039 176.870 -0.245 0.000 1.022 31 L CA -0.348 54.355 54.840 -0.229 0.000 0.814 31 L CB 1.833 43.804 42.059 -0.146 0.000 1.217 31 L HN 0.354 nan 8.230 nan 0.000 0.420 32 V N 2.286 122.069 119.914 -0.219 0.000 2.384 32 V HA 0.447 4.568 4.120 0.002 0.000 0.287 32 V C -0.701 175.285 176.094 -0.180 0.000 1.020 32 V CA -0.519 61.645 62.300 -0.227 0.000 0.850 32 V CB 1.761 33.438 31.823 -0.242 0.000 0.987 32 V HN 0.697 nan 8.190 nan 0.000 0.436 33 D N 2.665 122.943 120.400 -0.204 0.000 2.575 33 D HA 0.686 5.327 4.640 0.002 0.000 0.236 33 D C 0.782 176.858 176.300 -0.374 0.000 1.075 33 D CA -0.112 53.755 54.000 -0.221 0.000 0.860 33 D CB 2.365 43.089 40.800 -0.127 0.000 1.475 33 D HN 0.527 nan 8.370 nan 0.000 0.474 34 A N 2.145 124.632 122.820 -0.555 0.000 2.067 34 A HA 0.089 4.410 4.320 0.002 0.000 0.219 34 A C 0.172 176.950 177.584 -1.343 0.000 1.158 34 A CA 1.132 52.592 52.037 -0.962 0.000 0.661 34 A CB -0.360 17.839 19.000 -1.336 0.000 0.801 34 A HN 0.473 nan 8.150 nan 0.000 0.452 35 F N -2.017 117.669 119.950 -0.440 0.000 3.145 35 F HA 0.535 5.063 4.527 0.002 0.000 0.324 35 F C -0.202 175.222 175.800 -0.626 0.000 1.467 35 F CA -1.110 56.564 58.000 -0.544 0.000 1.048 35 F CB 0.332 38.908 39.000 -0.706 0.000 1.698 35 F HN -0.109 nan 8.300 nan 0.000 0.427 36 D N 0.700 121.001 120.400 -0.165 0.000 2.404 36 D HA 0.403 5.044 4.640 0.002 0.000 0.267 36 D C -2.912 173.464 176.300 0.126 0.000 1.194 36 D CA -2.291 51.625 54.000 -0.141 0.000 0.910 36 D CB 0.730 41.437 40.800 -0.154 0.000 1.090 36 D HN -0.070 nan 8.370 nan 0.000 0.511 37 P HA 0.248 nan 4.420 nan 0.000 0.271 37 P C -2.506 174.821 177.300 0.045 0.000 1.218 37 P CA -1.097 62.128 63.100 0.209 0.000 0.780 37 P CB 0.247 32.008 31.700 0.102 0.000 0.901 38 P HA 0.137 nan 4.420 nan 0.000 0.276 38 P C -0.864 176.537 177.300 0.168 0.000 1.230 38 P CA 0.209 63.295 63.100 -0.022 0.000 0.776 38 P CB 0.471 32.134 31.700 -0.062 0.000 0.888 39 H N -1.078 118.214 119.070 0.370 0.000 3.043 39 H HA 0.660 5.217 4.556 0.002 0.000 0.302 39 H C 0.378 175.611 175.328 -0.159 0.000 1.506 39 H CA -0.684 55.406 56.048 0.069 0.000 1.282 39 H CB 0.216 29.994 29.762 0.027 0.000 1.914 39 H HN 0.266 nan 8.280 nan 0.000 0.625 40 T N -3.076 111.344 114.554 -0.222 0.000 3.228 40 T HA 0.294 4.645 4.350 0.002 0.000 0.278 40 T C -0.126 174.144 174.700 -0.716 0.000 1.014 40 T CA -0.315 61.266 62.100 -0.866 0.000 0.904 40 T CB -1.096 67.444 68.868 -0.547 0.000 1.110 40 T HN 0.663 nan 8.240 nan 0.000 0.541 41 N N 0.013 118.595 118.700 -0.198 0.000 2.197 41 N HA 0.335 5.076 4.740 0.002 0.000 0.201 41 N C 1.226 176.891 175.510 0.259 0.000 1.148 41 N CA -0.242 52.750 53.050 -0.096 0.000 0.883 41 N CB 0.735 38.861 38.487 -0.601 0.000 1.012 41 N HN 0.492 nan 8.380 nan 0.000 0.507 42 G N -0.384 108.549 108.800 0.222 0.000 3.134 42 G HA2 0.193 4.154 3.960 0.002 0.000 0.158 42 G HA3 0.193 4.154 3.960 0.002 0.000 0.158 42 G C 0.244 175.241 174.900 0.162 0.000 1.334 42 G CA -0.235 45.043 45.100 0.296 0.000 1.001 42 G HN 0.057 nan 8.290 nan 0.000 0.600 43 S N -0.180 115.561 115.700 0.067 0.000 2.578 43 S HA 0.149 4.620 4.470 0.002 0.000 0.231 43 S C 0.920 175.540 174.600 0.033 0.000 0.994 43 S CA -0.231 58.027 58.200 0.097 0.000 0.956 43 S CB -0.098 63.216 63.200 0.191 0.000 0.870 43 S HN 0.721 nan 8.310 nan 0.000 0.494 44 H N 0.553 119.694 119.070 0.119 0.000 2.672 44 H HA 0.277 4.834 4.556 0.002 0.000 0.277 44 H C 0.368 175.629 175.328 -0.112 0.000 1.074 44 H CA -0.413 55.611 56.048 -0.040 0.000 1.173 44 H CB -0.043 29.730 29.762 0.018 0.000 1.558 44 H HN 0.479 nan 8.280 nan 0.000 0.539 45 H N -0.552 118.418 119.070 -0.165 0.000 2.669 45 H HA 0.454 5.011 4.556 0.002 0.000 0.318 45 H C 0.903 176.209 175.328 -0.037 0.000 1.429 45 H CA -0.230 55.770 56.048 -0.080 0.000 1.460 45 H CB 1.014 30.724 29.762 -0.087 0.000 1.784 45 H HN 0.190 nan 8.280 nan 0.000 0.750 46 G N -0.098 108.725 108.800 0.038 0.000 2.144 46 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 46 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 46 G C 0.153 175.094 174.900 0.069 0.000 0.988 46 G CA 0.526 45.698 45.100 0.121 0.000 0.659 46 G HN 0.784 nan 8.290 nan 0.000 0.522 47 D N -1.554 118.841 120.400 -0.007 0.000 3.429 47 D HA -0.220 4.421 4.640 0.002 0.000 0.200 47 D C 0.960 177.116 176.300 -0.241 0.000 1.351 47 D CA 2.779 56.752 54.000 -0.044 0.000 2.227 47 D CB -1.828 39.041 40.800 0.114 0.000 1.277 47 D HN 1.596 nan 8.370 nan 0.000 0.455 48 T N -0.593 113.668 114.554 -0.488 0.000 2.885 48 T HA 0.786 5.137 4.350 0.002 0.000 0.285 48 T C -0.256 173.975 174.700 -0.781 0.000 1.019 48 T CA -0.926 60.685 62.100 -0.814 0.000 1.010 48 T CB 3.194 71.300 68.868 -1.270 0.000 1.022 48 T HN 0.063 nan 8.240 nan 0.000 0.466 49 R N 1.615 121.804 120.500 -0.518 0.000 2.686 49 R HA 0.473 4.814 4.340 0.002 0.000 0.283 49 R C -0.627 175.728 176.300 0.092 0.000 0.978 49 R CA -0.983 55.031 56.100 -0.143 0.000 0.897 49 R CB 1.831 31.985 30.300 -0.243 0.000 1.192 49 R HN 0.620 nan 8.270 nan 0.000 0.457 50 I N 3.570 124.261 120.570 0.202 0.000 2.529 50 I HA 0.286 4.457 4.170 0.002 0.000 0.284 50 I C 0.763 176.887 176.117 0.011 0.000 1.082 50 I CA -0.356 60.986 61.300 0.069 0.000 1.406 50 I CB 0.660 38.614 38.000 -0.077 0.000 1.405 50 I HN 0.544 nan 8.210 nan 0.000 0.548 51 I N 7.671 128.241 120.570 0.001 0.000 2.465 51 I HA 0.528 4.699 4.170 0.002 0.000 0.291 51 I C -0.455 175.606 176.117 -0.093 0.000 1.014 51 I CA -0.495 60.781 61.300 -0.039 0.000 1.093 51 I CB 1.036 39.030 38.000 -0.010 0.000 1.267 51 I HN 0.766 nan 8.210 nan 0.000 0.431 52 R N 3.905 124.345 120.500 -0.100 0.000 2.799 52 R HA 0.543 4.884 4.340 0.002 0.000 0.270 52 R C -1.050 175.242 176.300 -0.012 0.000 1.010 52 R CA -0.747 55.243 56.100 -0.183 0.000 0.916 52 R CB 1.509 31.780 30.300 -0.048 0.000 1.228 52 R HN 0.750 nan 8.270 nan 0.000 0.469 53 H N -0.215 118.922 119.070 0.112 0.000 3.091 53 H HA 0.308 4.865 4.556 0.002 0.000 0.249 53 H C 0.196 175.623 175.328 0.165 0.000 0.985 53 H CA 0.097 56.212 56.048 0.112 0.000 1.177 53 H CB 1.203 30.994 29.762 0.048 0.000 1.456 53 H HN 0.681 nan 8.280 nan 0.000 0.467 54 A N 1.390 124.337 122.820 0.211 0.000 3.026 54 A HA 0.044 4.365 4.320 0.002 0.000 0.272 54 A C -1.048 176.618 177.584 0.136 0.000 1.782 54 A CA 0.248 52.366 52.037 0.135 0.000 1.451 54 A CB -1.495 17.531 19.000 0.042 0.000 1.081 54 A HN 0.448 nan 8.150 nan 0.000 0.611 55 Y N 1.141 121.476 120.300 0.059 0.000 2.700 55 Y HA 0.369 4.920 4.550 0.002 0.000 0.333 55 Y C 1.533 177.470 175.900 0.062 0.000 1.036 55 Y CA 0.041 58.189 58.100 0.081 0.000 1.287 55 Y CB 0.954 39.528 38.460 0.190 0.000 1.132 55 Y HN 0.575 nan 8.280 nan 0.000 0.510 56 G N 2.324 111.072 108.800 -0.086 0.000 2.586 56 G HA2 -0.202 3.759 3.960 0.002 0.000 0.215 56 G HA3 -0.202 3.759 3.960 0.002 0.000 0.215 56 G C 1.136 176.048 174.900 0.019 0.000 1.128 56 G CA 0.404 45.492 45.100 -0.020 0.000 0.774 56 G HN 0.580 nan 8.290 nan 0.000 0.543 57 E N -0.388 119.784 120.200 -0.048 0.000 2.418 57 E HA 0.330 4.681 4.350 0.002 0.000 0.197 57 E C 1.109 177.916 176.600 0.344 0.000 1.026 57 E CA 0.767 57.194 56.400 0.046 0.000 0.862 57 E CB 0.266 29.825 29.700 -0.236 0.000 0.799 57 E HN 0.389 nan 8.360 nan 0.000 0.518 58 G N -0.195 108.844 108.800 0.398 0.000 2.378 58 G HA2 0.118 4.079 3.960 0.002 0.000 0.302 58 G HA3 0.118 4.079 3.960 0.002 0.000 0.302 58 G C -0.114 174.979 174.900 0.322 0.000 1.669 58 G CA -0.486 44.817 45.100 0.338 0.000 0.920 58 G HN 0.081 nan 8.290 nan 0.000 0.697 59 R N 0.704 121.317 120.500 0.188 0.000 2.127 59 R HA -0.049 4.292 4.340 0.002 0.000 0.238 59 R C 1.495 177.876 176.300 0.135 0.000 1.134 59 R CA 2.207 58.443 56.100 0.228 0.000 0.975 59 R CB -0.211 30.226 30.300 0.229 0.000 0.865 59 R HN 0.446 nan 8.270 nan 0.000 0.447 60 E N 0.093 120.282 120.200 -0.017 0.000 2.265 60 E HA -0.126 4.225 4.350 0.002 0.000 0.196 60 E C 1.259 177.820 176.600 -0.066 0.000 0.996 60 E CA 1.018 57.344 56.400 -0.123 0.000 0.832 60 E CB -0.274 29.191 29.700 -0.391 0.000 0.756 60 E HN 0.502 nan 8.360 nan 0.000 0.491 61 Y N -0.657 119.647 120.300 0.007 0.000 2.314 61 Y HA -0.144 4.407 4.550 0.002 0.000 0.293 61 Y C 2.133 178.091 175.900 0.096 0.000 1.129 61 Y CA 0.571 58.685 58.100 0.023 0.000 1.201 61 Y CB -0.323 38.200 38.460 0.105 0.000 0.999 61 Y HN -0.086 nan 8.280 nan 0.000 0.541 62 V N 1.455 121.468 119.914 0.165 0.000 2.233 62 V HA -0.249 3.873 4.120 0.002 0.000 0.247 62 V C -0.340 175.757 176.094 0.006 0.000 1.050 62 V CA 2.207 64.497 62.300 -0.017 0.000 1.010 62 V CB -1.814 29.673 31.823 -0.560 0.000 0.637 62 V HN 0.268 nan 8.190 nan 0.000 0.444 63 P HA -0.127 nan 4.420 nan 0.000 0.220 63 P C 1.883 179.196 177.300 0.022 0.000 1.148 63 P CA 1.161 64.266 63.100 0.008 0.000 0.803 63 P CB -0.006 31.699 31.700 0.009 0.000 0.782 64 L N -0.056 121.230 121.223 0.104 0.000 2.109 64 L HA 0.030 4.372 4.340 0.002 0.000 0.207 64 L C 2.413 179.443 176.870 0.266 0.000 1.086 64 L CA 1.609 56.554 54.840 0.174 0.000 0.760 64 L CB -1.352 40.837 42.059 0.216 0.000 0.910 64 L HN -0.121 nan 8.230 nan 0.000 0.437 65 A N -0.640 122.366 122.820 0.309 0.000 1.898 65 A HA -0.118 4.203 4.320 0.002 0.000 0.216 65 A C 2.211 179.765 177.584 -0.050 0.000 1.181 65 A CA 1.785 53.894 52.037 0.120 0.000 0.620 65 A CB -0.752 18.323 19.000 0.125 0.000 0.819 65 A HN 0.458 nan 8.150 nan 0.000 0.442 66 L N -1.287 119.869 121.223 -0.113 0.000 2.109 66 L HA -0.114 4.227 4.340 0.002 0.000 0.207 66 L C 2.731 179.510 176.870 -0.151 0.000 1.086 66 L CA 1.337 56.037 54.840 -0.233 0.000 0.760 66 L CB -0.412 41.534 42.059 -0.189 0.000 0.910 66 L HN 0.332 nan 8.230 nan 0.000 0.437 67 R N 0.496 120.932 120.500 -0.106 0.000 2.070 67 R HA -0.110 4.231 4.340 0.002 0.000 0.233 67 R C 2.388 178.587 176.300 -0.168 0.000 1.137 67 R CA 2.029 58.059 56.100 -0.118 0.000 0.945 67 R CB -0.864 29.364 30.300 -0.120 0.000 0.845 67 R HN 0.131 nan 8.270 nan 0.000 0.430 68 S N 0.655 116.251 115.700 -0.175 0.000 2.368 68 S HA -0.276 4.195 4.470 0.002 0.000 0.226 68 S C 1.762 176.124 174.600 -0.397 0.000 1.044 68 S CA 1.732 59.719 58.200 -0.354 0.000 1.062 68 S CB -0.521 62.554 63.200 -0.209 0.000 0.931 68 S HN 0.429 nan 8.310 nan 0.000 0.440 69 Q N 1.450 121.154 119.800 -0.159 0.000 2.062 69 Q HA -0.222 4.119 4.340 0.002 0.000 0.209 69 Q C 1.986 177.886 176.000 -0.166 0.000 0.996 69 Q CA 2.261 57.977 55.803 -0.145 0.000 0.859 69 Q CB -0.522 28.114 28.738 -0.170 0.000 0.920 69 Q HN 0.499 nan 8.270 nan 0.000 0.415 70 E N -0.245 119.917 120.200 -0.065 0.000 2.077 70 E HA -0.150 4.201 4.350 0.002 0.000 0.193 70 E C 1.831 178.443 176.600 0.020 0.000 0.989 70 E CA 1.472 57.910 56.400 0.063 0.000 0.800 70 E CB -0.483 29.225 29.700 0.014 0.000 0.746 70 E HN 0.551 nan 8.360 nan 0.000 0.452 71 L N -0.982 120.163 121.223 -0.130 0.000 2.141 71 L HA -0.081 4.260 4.340 0.002 0.000 0.209 71 L C 2.229 179.026 176.870 -0.121 0.000 1.094 71 L CA 1.100 55.842 54.840 -0.163 0.000 0.763 71 L CB -0.434 41.429 42.059 -0.327 0.000 0.908 71 L HN 0.280 nan 8.230 nan 0.000 0.437 72 W N -1.612 119.602 121.300 -0.143 0.000 2.418 72 W HA -0.163 4.498 4.660 0.002 0.000 0.292 72 W C 2.372 178.788 176.519 -0.171 0.000 1.213 72 W CA -0.172 57.041 57.345 -0.219 0.000 1.283 72 W CB -0.253 28.977 29.460 -0.383 0.000 1.119 72 W HN 0.031 nan 8.180 nan 0.000 0.542 73 Y N 1.046 121.407 120.300 0.101 0.000 2.224 73 Y HA -0.212 4.339 4.550 0.002 0.000 0.289 73 Y C 2.169 178.115 175.900 0.077 0.000 1.146 73 Y CA 1.326 59.471 58.100 0.074 0.000 1.182 73 Y CB -0.983 37.496 38.460 0.032 0.000 0.983 73 Y HN 0.101 nan 8.280 nan 0.000 0.524 74 E N -0.646 119.687 120.200 0.221 0.000 2.072 74 E HA -0.195 4.156 4.350 0.002 0.000 0.191 74 E C 2.071 178.750 176.600 0.132 0.000 0.985 74 E CA 1.113 57.605 56.400 0.152 0.000 0.801 74 E CB -0.413 29.358 29.700 0.119 0.000 0.750 74 E HN 0.258 nan 8.360 nan 0.000 0.452 75 L N 1.734 123.023 121.223 0.110 0.000 2.046 75 L HA -0.191 4.150 4.340 0.002 0.000 0.208 75 L C 2.235 179.142 176.870 0.061 0.000 1.077 75 L CA 1.851 56.711 54.840 0.032 0.000 0.747 75 L CB -0.401 41.633 42.059 -0.041 0.000 0.896 75 L HN -0.003 nan 8.230 nan 0.000 0.432 76 E N -0.113 120.163 120.200 0.127 0.000 2.114 76 E HA -0.288 4.063 4.350 0.002 0.000 0.199 76 E C 2.168 178.839 176.600 0.119 0.000 1.008 76 E CA 1.855 58.339 56.400 0.140 0.000 0.810 76 E CB -0.091 29.746 29.700 0.228 0.000 0.739 76 E HN 0.471 nan 8.360 nan 0.000 0.456 77 K N -0.238 120.239 120.400 0.128 0.000 2.148 77 K HA -0.089 4.232 4.320 0.002 0.000 0.204 77 K C 1.940 178.595 176.600 0.091 0.000 1.050 77 K CA 1.371 57.721 56.287 0.105 0.000 0.942 77 K CB 0.039 32.601 32.500 0.104 0.000 0.724 77 K HN 0.223 nan 8.250 nan 0.000 0.446 78 E N -0.379 119.875 120.200 0.090 0.000 2.318 78 E HA -0.021 4.330 4.350 0.002 0.000 0.193 78 E C 0.486 177.141 176.600 0.091 0.000 0.998 78 E CA 0.430 56.887 56.400 0.096 0.000 0.859 78 E CB 0.617 30.384 29.700 0.111 0.000 0.812 78 E HN 0.012 nan 8.360 nan 0.000 0.492 79 T N -0.771 113.825 114.554 0.071 0.000 2.924 79 T HA 0.114 4.465 4.350 0.002 0.000 0.291 79 T C 0.493 175.215 174.700 0.036 0.000 1.045 79 T CA -0.805 61.333 62.100 0.063 0.000 1.015 79 T CB 1.224 70.109 68.868 0.028 0.000 1.103 79 T HN 0.192 nan 8.240 nan 0.000 0.496 80 H N 1.447 120.484 119.070 -0.054 0.000 2.553 80 H HA 0.192 4.749 4.556 0.002 0.000 0.265 80 H C 0.101 175.316 175.328 -0.188 0.000 0.964 80 H CA -0.122 55.851 56.048 -0.124 0.000 1.156 80 H CB -0.218 29.437 29.762 -0.178 0.000 1.411 80 H HN 0.483 nan 8.280 nan 0.000 0.558 81 H N 1.646 120.362 119.070 -0.591 0.000 2.615 81 H HA 0.163 4.720 4.556 0.002 0.000 0.363 81 H C -0.011 175.197 175.328 -0.199 0.000 1.148 81 H CA -0.253 55.564 56.048 -0.385 0.000 1.401 81 H CB 1.761 31.305 29.762 -0.364 0.000 1.461 81 H HN 0.088 nan 8.280 nan 0.000 0.588 82 K N 2.034 122.395 120.400 -0.065 0.000 2.322 82 K HA 0.074 4.395 4.320 0.002 0.000 0.283 82 K C 0.479 177.088 176.600 0.016 0.000 1.042 82 K CA -0.169 56.069 56.287 -0.082 0.000 0.958 82 K CB 0.256 32.580 32.500 -0.294 0.000 0.984 82 K HN 0.379 nan 8.250 nan 0.000 0.473 83 I N 3.322 123.957 120.570 0.108 0.000 2.899 83 I HA 0.212 4.384 4.170 0.002 0.000 0.257 83 I C 0.171 176.397 176.117 0.183 0.000 1.115 83 I CA 0.494 61.856 61.300 0.103 0.000 1.451 83 I CB -0.495 37.549 38.000 0.073 0.000 1.251 83 I HN 0.577 nan 8.210 nan 0.000 0.456 84 F N 0.573 120.553 119.950 0.050 0.000 2.596 84 F HA 0.514 5.042 4.527 0.002 0.000 0.311 84 F C -0.906 174.943 175.800 0.081 0.000 1.116 84 F CA -0.269 57.692 58.000 -0.065 0.000 0.957 84 F CB 1.832 40.721 39.000 -0.186 0.000 1.250 84 F HN -0.309 nan 8.300 nan 0.000 0.444 85 T N 5.276 119.361 114.554 -0.781 0.000 2.848 85 T HA 0.243 4.594 4.350 0.002 0.000 0.285 85 T C -0.729 173.383 174.700 -0.980 0.000 0.995 85 T CA -0.799 60.966 62.100 -0.558 0.000 0.970 85 T CB 1.578 70.399 68.868 -0.079 0.000 0.976 85 T HN 0.573 nan 8.240 nan 0.000 0.441 86 K N 2.866 122.944 120.400 -0.537 0.000 2.307 86 K HA 0.116 4.437 4.320 0.002 0.000 0.240 86 K C 1.433 178.025 176.600 -0.013 0.000 1.214 86 K CA -0.169 55.956 56.287 -0.269 0.000 1.149 86 K CB -0.326 32.303 32.500 0.216 0.000 1.668 86 K HN 0.753 nan 8.250 nan 0.000 0.314 87 T N -0.793 113.747 114.554 -0.022 0.000 3.055 87 T HA 0.117 4.468 4.350 0.002 0.000 0.265 87 T C 0.952 175.760 174.700 0.181 0.000 1.111 87 T CA 0.178 62.353 62.100 0.124 0.000 1.118 87 T CB -0.236 68.717 68.868 0.140 0.000 0.909 87 T HN 0.576 nan 8.240 nan 0.000 0.501 88 G N 0.057 108.915 108.800 0.097 0.000 2.758 88 G HA2 0.045 4.006 3.960 0.002 0.000 0.686 88 G HA3 0.045 4.006 3.960 0.002 0.000 0.686 88 G C -0.913 173.941 174.900 -0.076 0.000 1.389 88 G CA -0.589 44.473 45.100 -0.062 0.000 0.845 88 G HN 0.872 nan 8.290 nan 0.000 0.572 89 V N 1.560 121.290 119.914 -0.307 0.000 2.569 89 V HA 0.586 4.707 4.120 0.002 0.000 0.301 89 V C -0.063 175.983 176.094 -0.079 0.000 1.044 89 V CA -0.742 61.470 62.300 -0.147 0.000 0.874 89 V CB 1.562 33.288 31.823 -0.162 0.000 1.002 89 V HN 1.072 nan 8.190 nan 0.000 0.424 90 L N 6.517 127.770 121.223 0.051 0.000 2.275 90 L HA 0.654 4.995 4.340 0.002 0.000 0.288 90 L C -0.394 176.484 176.870 0.012 0.000 1.046 90 L CA 0.200 55.088 54.840 0.081 0.000 0.805 90 L CB 1.531 43.476 42.059 -0.189 0.000 1.193 90 L HN 0.454 nan 8.230 nan 0.000 0.426 91 V N 6.918 126.852 119.914 0.034 0.000 2.384 91 V HA 0.531 4.652 4.120 0.002 0.000 0.287 91 V C -0.367 175.781 176.094 0.090 0.000 1.020 91 V CA -0.407 61.878 62.300 -0.024 0.000 0.850 91 V CB 0.998 32.727 31.823 -0.157 0.000 0.987 91 V HN 0.668 nan 8.190 nan 0.000 0.436 92 F N 2.743 122.759 119.950 0.110 0.000 2.629 92 F HA 1.059 5.587 4.527 0.001 0.000 0.316 92 F C 0.033 175.910 175.800 0.129 0.000 1.081 92 F CA -1.390 56.682 58.000 0.120 0.000 0.954 92 F CB 1.810 40.907 39.000 0.161 0.000 1.337 92 F HN 0.702 nan 8.300 nan 0.000 0.474 93 G N -0.015 109.036 108.800 0.418 0.000 2.506 93 G HA2 0.571 4.532 3.960 0.002 0.000 0.292 93 G HA3 0.571 4.532 3.960 0.002 0.000 0.292 93 G C -3.632 170.921 174.900 -0.577 0.000 1.425 93 G CA -1.585 43.539 45.100 0.041 0.000 0.788 93 G HN 0.477 nan 8.290 nan 0.000 0.490 94 P HA 0.203 nan 4.420 nan 0.000 0.267 94 P C -0.127 177.014 177.300 -0.264 0.000 1.209 94 P CA -0.017 62.616 63.100 -0.779 0.000 0.763 94 P CB 0.500 31.911 31.700 -0.482 0.000 0.816 95 K N 2.279 122.598 120.400 -0.135 0.000 2.527 95 K HA 0.117 4.439 4.320 0.002 0.000 0.278 95 K C 1.535 178.114 176.600 -0.035 0.000 0.981 95 K CA 1.091 57.350 56.287 -0.047 0.000 1.009 95 K CB -0.408 32.090 32.500 -0.003 0.000 0.895 95 K HN 0.807 nan 8.250 nan 0.000 0.493 96 G N 2.515 111.302 108.800 -0.021 0.000 2.216 96 G HA2 -0.336 3.625 3.960 0.002 0.000 0.269 96 G HA3 -0.336 3.625 3.960 0.002 0.000 0.269 96 G C 0.162 175.054 174.900 -0.013 0.000 0.981 96 G CA 0.988 46.081 45.100 -0.012 0.000 0.658 96 G HN 0.776 nan 8.290 nan 0.000 0.539 97 E N -0.401 119.781 120.200 -0.030 0.000 2.869 97 E HA 0.420 4.771 4.350 0.002 0.000 0.207 97 E C 0.026 176.621 176.600 -0.008 0.000 0.986 97 E CA 0.422 56.812 56.400 -0.018 0.000 1.131 97 E CB 0.991 30.679 29.700 -0.021 0.000 1.098 97 E HN 0.280 nan 8.360 nan 0.000 0.459 98 S N 0.119 115.818 115.700 -0.000 0.000 2.511 98 S HA 0.448 4.919 4.470 0.002 0.000 0.233 98 S C 0.601 175.225 174.600 0.040 0.000 1.104 98 S CA -0.140 58.080 58.200 0.034 0.000 1.129 98 S CB 0.827 64.050 63.200 0.038 0.000 1.159 98 S HN 0.236 nan 8.310 nan 0.000 0.451 99 A N 4.432 127.284 122.820 0.053 0.000 1.908 99 A HA 0.011 4.332 4.320 0.002 0.000 0.218 99 A C 1.687 179.311 177.584 0.066 0.000 1.181 99 A CA 1.854 53.919 52.037 0.047 0.000 0.627 99 A CB -0.985 18.042 19.000 0.045 0.000 0.818 99 A HN 1.038 nan 8.150 nan 0.000 0.445 100 F N 1.191 121.107 119.950 -0.056 0.000 2.027 100 F HA -0.244 4.283 4.527 0.002 0.000 0.297 100 F C 2.283 178.040 175.800 -0.073 0.000 1.129 100 F CA 2.290 60.238 58.000 -0.087 0.000 1.195 100 F CB -0.851 38.093 39.000 -0.095 0.000 0.960 100 F HN 0.039 nan 8.300 nan 0.000 0.485 101 V N 0.838 120.574 119.914 -0.297 0.000 2.332 101 V HA -0.329 3.792 4.120 0.002 0.000 0.248 101 V C 2.790 178.759 176.094 -0.209 0.000 1.055 101 V CA 1.982 64.083 62.300 -0.332 0.000 1.038 101 V CB -1.926 29.826 31.823 -0.118 0.000 0.651 101 V HN 0.556 nan 8.190 nan 0.000 0.450 102 A N -0.257 122.497 122.820 -0.109 0.000 1.877 102 A HA -0.257 4.064 4.320 0.002 0.000 0.216 102 A C 2.200 179.739 177.584 -0.074 0.000 1.186 102 A CA 2.003 54.001 52.037 -0.065 0.000 0.620 102 A CB -0.526 18.458 19.000 -0.027 0.000 0.822 102 A HN 0.613 nan 8.150 nan 0.000 0.443 103 E N -0.934 119.214 120.200 -0.085 0.000 2.150 103 E HA -0.104 4.247 4.350 0.002 0.000 0.193 103 E C 2.059 178.593 176.600 -0.111 0.000 0.985 103 E CA 1.448 57.808 56.400 -0.067 0.000 0.814 103 E CB -0.223 29.453 29.700 -0.040 0.000 0.752 103 E HN 0.617 nan 8.360 nan 0.000 0.466 104 T N 1.032 115.439 114.554 -0.244 0.000 2.708 104 T HA -0.168 4.183 4.350 0.002 0.000 0.266 104 T C 1.877 176.503 174.700 -0.124 0.000 1.037 104 T CA 1.250 63.189 62.100 -0.268 0.000 1.146 104 T CB -0.134 68.422 68.868 -0.521 0.000 0.865 104 T HN 0.155 nan 8.240 nan 0.000 0.435 105 M N 0.666 120.203 119.600 -0.105 0.000 2.159 105 M HA -0.076 4.405 4.480 0.002 0.000 0.263 105 M C 2.446 178.746 176.300 0.000 0.000 1.063 105 M CA 1.238 56.517 55.300 -0.036 0.000 1.110 105 M CB -0.338 32.245 32.600 -0.028 0.000 1.374 105 M HN 0.058 nan 8.290 nan 0.000 0.411 106 E N 0.682 120.883 120.200 0.001 0.000 2.047 106 E HA -0.098 4.253 4.350 0.002 0.000 0.191 106 E C 2.145 178.788 176.600 0.072 0.000 0.987 106 E CA 1.584 58.001 56.400 0.029 0.000 0.799 106 E CB -0.252 29.462 29.700 0.024 0.000 0.752 106 E HN 0.469 nan 8.360 nan 0.000 0.449 107 A N 1.130 124.006 122.820 0.094 0.000 1.933 107 A HA -0.078 4.243 4.320 0.002 0.000 0.218 107 A C 2.390 180.113 177.584 0.231 0.000 1.175 107 A CA 2.022 54.184 52.037 0.209 0.000 0.628 107 A CB -0.580 18.525 19.000 0.174 0.000 0.814 107 A HN 0.272 nan 8.150 nan 0.000 0.444 108 A N 0.174 123.069 122.820 0.126 0.000 1.865 108 A HA -0.208 4.113 4.320 0.002 0.000 0.217 108 A C 2.123 179.773 177.584 0.110 0.000 1.191 108 A CA 1.956 54.061 52.037 0.114 0.000 0.623 108 A CB -0.527 18.512 19.000 0.066 0.000 0.826 108 A HN 0.543 nan 8.150 nan 0.000 0.444 109 K N -0.652 119.793 120.400 0.076 0.000 2.026 109 K HA -0.182 4.139 4.320 0.002 0.000 0.208 109 K C 2.175 178.802 176.600 0.045 0.000 1.048 109 K CA 1.505 57.824 56.287 0.054 0.000 0.929 109 K CB -0.183 32.337 32.500 0.034 0.000 0.713 109 K HN 0.714 nan 8.250 nan 0.000 0.439 110 E N 0.563 120.789 120.200 0.044 0.000 2.150 110 E HA -0.189 4.162 4.350 0.002 0.000 0.193 110 E C 0.753 177.256 176.600 -0.162 0.000 0.985 110 E CA 1.212 57.581 56.400 -0.051 0.000 0.814 110 E CB 0.115 29.777 29.700 -0.063 0.000 0.752 110 E HN 0.465 nan 8.360 nan 0.000 0.466 111 H N -0.542 118.558 119.070 0.050 0.000 2.520 111 H HA 0.226 4.783 4.556 0.002 0.000 0.284 111 H C -0.234 175.124 175.328 0.050 0.000 1.037 111 H CA 0.578 56.659 56.048 0.054 0.000 1.168 111 H CB 0.691 30.497 29.762 0.073 0.000 1.497 111 H HN 0.027 nan 8.280 nan 0.000 0.547 112 S N 0.278 116.050 115.700 0.120 0.000 3.550 112 S HA -0.210 4.261 4.470 0.002 0.000 0.372 112 S C 0.131 174.794 174.600 0.105 0.000 0.966 112 S CA 0.092 58.346 58.200 0.090 0.000 1.229 112 S CB -2.289 60.949 63.200 0.063 0.000 0.917 112 S HN 0.359 nan 8.310 nan 0.000 0.496 113 L N 0.607 121.903 121.223 0.122 0.000 2.421 113 L HA 0.387 4.728 4.340 0.002 0.000 0.263 113 L C 0.968 177.896 176.870 0.096 0.000 1.122 113 L CA -0.466 54.445 54.840 0.118 0.000 0.804 113 L CB 0.624 42.765 42.059 0.136 0.000 1.150 113 L HN 0.179 nan 8.230 nan 0.000 0.457 114 T N 2.528 117.139 114.554 0.095 0.000 2.729 114 T HA 0.444 4.795 4.350 0.002 0.000 0.296 114 T C -0.209 174.537 174.700 0.076 0.000 0.928 114 T CA -0.358 61.794 62.100 0.085 0.000 1.045 114 T CB 0.517 69.438 68.868 0.088 0.000 0.902 114 T HN 0.446 nan 8.240 nan 0.000 0.500 115 V N 0.541 120.505 119.914 0.084 0.000 3.147 115 V HA 0.724 4.845 4.120 0.002 0.000 0.306 115 V C -1.603 174.575 176.094 0.140 0.000 1.209 115 V CA -1.242 61.112 62.300 0.091 0.000 1.023 115 V CB 2.668 34.534 31.823 0.071 0.000 1.059 115 V HN 0.513 nan 8.190 nan 0.000 0.435 116 D N 2.126 122.658 120.400 0.219 0.000 2.185 116 D HA 0.707 5.348 4.640 0.002 0.000 0.247 116 D C -0.725 175.699 176.300 0.207 0.000 1.027 116 D CA -0.089 54.047 54.000 0.228 0.000 0.861 116 D CB 2.333 43.327 40.800 0.324 0.000 1.202 116 D HN 0.648 nan 8.370 nan 0.000 0.453 117 L N 2.546 123.855 121.223 0.143 0.000 2.341 117 L HA 0.582 4.923 4.340 0.002 0.000 0.278 117 L C -0.274 176.660 176.870 0.107 0.000 1.005 117 L CA -0.729 54.184 54.840 0.121 0.000 0.818 117 L CB 1.098 43.206 42.059 0.081 0.000 1.259 117 L HN 0.208 nan 8.230 nan 0.000 0.418 118 L N 1.497 122.793 121.223 0.122 0.000 2.491 118 L HA 0.828 5.169 4.340 0.002 0.000 0.254 118 L C -1.300 175.625 176.870 0.092 0.000 1.048 118 L CA -0.842 54.053 54.840 0.090 0.000 0.855 118 L CB 2.446 44.550 42.059 0.076 0.000 1.466 118 L HN 0.667 nan 8.230 nan 0.000 0.409 119 E N -0.378 119.858 120.200 0.060 0.000 2.372 119 E HA 0.619 4.970 4.350 0.002 0.000 0.279 119 E C 0.086 176.708 176.600 0.035 0.000 0.946 119 E CA -0.349 56.087 56.400 0.060 0.000 0.769 119 E CB 1.969 31.703 29.700 0.057 0.000 1.230 119 E HN 1.131 nan 8.360 nan 0.000 0.442 120 G N 3.350 112.174 108.800 0.041 0.000 2.629 120 G HA2 -0.478 3.483 3.960 0.002 0.000 0.313 120 G HA3 -0.478 3.483 3.960 0.002 0.000 0.313 120 G C 0.657 175.540 174.900 -0.028 0.000 1.217 120 G CA 0.918 46.024 45.100 0.009 0.000 0.994 120 G HN 0.770 nan 8.290 nan 0.000 0.549 121 D N 0.577 120.958 120.400 -0.032 0.000 2.218 121 D HA 0.025 4.666 4.640 0.002 0.000 0.204 121 D C 2.341 178.610 176.300 -0.052 0.000 0.976 121 D CA 1.821 55.792 54.000 -0.048 0.000 0.853 121 D CB -0.188 40.586 40.800 -0.043 0.000 0.939 121 D HN 0.641 nan 8.370 nan 0.000 0.481 122 E N -0.445 119.729 120.200 -0.043 0.000 2.118 122 E HA -0.172 4.179 4.350 0.002 0.000 0.195 122 E C 2.156 178.712 176.600 -0.073 0.000 0.992 122 E CA 0.777 57.139 56.400 -0.063 0.000 0.804 122 E CB -0.002 29.673 29.700 -0.042 0.000 0.741 122 E HN 0.438 nan 8.360 nan 0.000 0.458 123 I N 1.227 121.792 120.570 -0.008 0.000 2.113 123 I HA -0.312 3.859 4.170 0.002 0.000 0.238 123 I C 1.709 177.872 176.117 0.076 0.000 1.070 123 I CA 1.553 62.909 61.300 0.092 0.000 1.332 123 I CB -0.368 37.667 38.000 0.058 0.000 1.044 123 I HN 0.111 nan 8.210 nan 0.000 0.402 124 N N 0.500 119.196 118.700 -0.007 0.000 2.309 124 N HA -0.153 4.588 4.740 0.002 0.000 0.182 124 N C 1.720 177.202 175.510 -0.046 0.000 1.018 124 N CA 0.721 53.763 53.050 -0.013 0.000 0.876 124 N CB -0.074 38.382 38.487 -0.053 0.000 0.972 124 N HN 0.296 nan 8.380 nan 0.000 0.434 125 K N 0.773 121.121 120.400 -0.086 0.000 2.097 125 K HA -0.053 4.268 4.320 0.002 0.000 0.205 125 K C 2.148 178.626 176.600 -0.202 0.000 1.050 125 K CA 0.788 57.002 56.287 -0.123 0.000 0.938 125 K CB 0.021 32.447 32.500 -0.123 0.000 0.718 125 K HN 0.135 nan 8.250 nan 0.000 0.442 126 R N -0.472 119.836 120.500 -0.319 0.000 2.075 126 R HA -0.060 4.281 4.340 0.002 0.000 0.226 126 R C -0.019 175.862 176.300 -0.697 0.000 1.114 126 R CA 0.781 56.487 56.100 -0.657 0.000 0.972 126 R CB 0.333 29.963 30.300 -1.116 0.000 0.869 126 R HN 0.111 nan 8.270 nan 0.000 0.437 127 W N 1.920 123.147 121.300 -0.121 0.000 2.443 127 W HA 0.374 5.035 4.660 0.002 0.000 0.303 127 W C -2.618 173.876 176.519 -0.042 0.000 0.991 127 W CA -2.677 54.619 57.345 -0.083 0.000 1.522 127 W CB 0.995 30.367 29.460 -0.147 0.000 1.315 127 W HN -0.044 nan 8.180 nan 0.000 0.419 128 P HA 0.180 nan 4.420 nan 0.000 0.269 128 P C 0.984 178.270 177.300 -0.024 0.000 1.209 128 P CA 1.459 64.562 63.100 0.005 0.000 0.776 128 P CB 1.046 32.716 31.700 -0.049 0.000 0.876 129 G N 1.821 110.594 108.800 -0.044 0.000 2.307 129 G HA2 -0.168 3.793 3.960 0.002 0.000 0.210 129 G HA3 -0.168 3.793 3.960 0.002 0.000 0.210 129 G C 0.001 175.017 174.900 0.193 0.000 1.005 129 G CA -0.453 44.565 45.100 -0.136 0.000 0.634 129 G HN 0.463 nan 8.290 nan 0.000 0.496 130 I N 2.796 123.490 120.570 0.207 0.000 2.353 130 I HA 0.495 4.666 4.170 0.002 0.000 0.293 130 I C 0.254 176.369 176.117 -0.004 0.000 0.992 130 I CA 0.062 61.450 61.300 0.147 0.000 1.268 130 I CB 1.756 39.846 38.000 0.151 0.000 1.387 130 I HN 0.244 nan 8.210 nan 0.000 0.478 131 T N 3.757 118.263 114.554 -0.079 0.000 2.991 131 T HA 0.581 4.932 4.350 0.002 0.000 0.347 131 T C -0.478 174.079 174.700 -0.239 0.000 1.122 131 T CA -0.707 61.301 62.100 -0.154 0.000 1.062 131 T CB 0.602 69.375 68.868 -0.158 0.000 1.043 131 T HN 0.335 nan 8.240 nan 0.000 0.491 132 V N 0.508 120.230 119.914 -0.320 0.000 2.769 132 V HA 0.818 4.939 4.120 0.002 0.000 0.312 132 V C -2.754 173.093 176.094 -0.412 0.000 1.058 132 V CA -3.054 58.937 62.300 -0.516 0.000 0.952 132 V CB 0.998 32.337 31.823 -0.807 0.000 1.019 132 V HN 0.491 nan 8.190 nan 0.000 0.445 133 P HA 0.155 nan 4.420 nan 0.000 0.269 133 P C 0.562 177.825 177.300 -0.062 0.000 1.217 133 P CA -0.011 62.975 63.100 -0.189 0.000 0.783 133 P CB 0.420 32.085 31.700 -0.057 0.000 0.898 134 E N 0.779 120.973 120.200 -0.011 0.000 2.472 134 E HA -0.156 4.195 4.350 0.002 0.000 0.200 134 E C 0.803 177.448 176.600 0.076 0.000 1.046 134 E CA 0.808 57.218 56.400 0.016 0.000 0.871 134 E CB -0.485 29.215 29.700 -0.001 0.000 0.806 134 E HN 0.605 nan 8.360 nan 0.000 0.533 135 N N -0.665 118.122 118.700 0.145 0.000 2.314 135 N HA -0.061 4.680 4.740 0.002 0.000 0.200 135 N C -0.281 175.359 175.510 0.218 0.000 1.135 135 N CA -0.126 53.020 53.050 0.160 0.000 0.835 135 N CB 0.133 38.703 38.487 0.138 0.000 0.989 135 N HN -0.069 nan 8.380 nan 0.000 0.478 136 Y N 1.555 121.855 120.300 0.000 0.000 2.320 136 Y HA 0.320 4.871 4.550 0.002 0.000 0.324 136 Y C 0.217 176.128 175.900 0.018 0.000 1.190 136 Y CA -1.268 56.839 58.100 0.010 0.000 1.215 136 Y CB 0.827 39.248 38.460 -0.064 0.000 1.221 136 Y HN 0.211 nan 8.280 nan 0.000 0.486 137 N N 1.090 119.875 118.700 0.142 0.000 2.545 137 N HA 0.864 5.605 4.740 0.002 0.000 0.289 137 N C -1.667 173.950 175.510 0.178 0.000 1.279 137 N CA -0.965 52.159 53.050 0.124 0.000 0.824 137 N CB 1.872 40.403 38.487 0.073 0.000 1.395 137 N HN 0.620 nan 8.380 nan 0.000 0.526 138 A N -0.680 122.241 122.820 0.168 0.000 2.612 138 A HA 0.725 5.046 4.320 0.002 0.000 0.293 138 A C -1.694 175.996 177.584 0.177 0.000 1.075 138 A CA -0.779 51.391 52.037 0.223 0.000 0.680 138 A CB 1.103 20.287 19.000 0.305 0.000 1.279 138 A HN 0.815 nan 8.150 nan 0.000 0.411 139 I N 0.674 121.345 120.570 0.169 0.000 2.512 139 I HA 0.675 4.846 4.170 0.002 0.000 0.287 139 I C -2.020 174.226 176.117 0.215 0.000 1.069 139 I CA -0.718 60.673 61.300 0.152 0.000 1.056 139 I CB 1.206 39.235 38.000 0.048 0.000 1.229 139 I HN 0.666 nan 8.210 nan 0.000 0.429 140 F N 7.495 127.511 119.950 0.111 0.000 2.427 140 F HA 0.498 5.026 4.527 0.002 0.000 0.346 140 F C -0.442 175.415 175.800 0.094 0.000 1.120 140 F CA -0.346 57.726 58.000 0.121 0.000 1.033 140 F CB 1.324 40.498 39.000 0.290 0.000 1.126 140 F HN 0.430 nan 8.300 nan 0.000 0.462 141 E N 8.450 128.288 120.200 -0.604 0.000 2.046 141 E HA 0.183 4.534 4.350 0.002 0.000 0.279 141 E C -1.885 174.196 176.600 -0.866 0.000 0.989 141 E CA -1.771 54.315 56.400 -0.523 0.000 0.798 141 E CB 1.038 30.542 29.700 -0.326 0.000 1.086 141 E HN 0.447 nan 8.360 nan 0.000 0.399 142 P HA -0.100 nan 4.420 nan 0.000 0.223 142 P C 0.172 177.430 177.300 -0.069 0.000 1.151 142 P CA 1.068 63.979 63.100 -0.316 0.000 0.787 142 P CB 0.310 32.083 31.700 0.122 0.000 0.788 143 N N -0.837 117.852 118.700 -0.018 0.000 2.236 143 N HA 0.023 4.764 4.740 0.002 0.000 0.196 143 N C 0.614 176.247 175.510 0.205 0.000 1.114 143 N CA -0.155 52.991 53.050 0.160 0.000 0.859 143 N CB 0.230 38.844 38.487 0.210 0.000 0.982 143 N HN 0.178 nan 8.380 nan 0.000 0.493 144 S N -1.308 114.382 115.700 -0.017 0.000 2.718 144 S HA 0.933 5.404 4.470 0.002 0.000 0.292 144 S C 0.564 175.259 174.600 0.159 0.000 1.125 144 S CA -0.260 57.916 58.200 -0.041 0.000 1.013 144 S CB 1.987 64.856 63.200 -0.551 0.000 1.192 144 S HN 0.172 nan 8.310 nan 0.000 0.535 145 G N -0.994 107.932 108.800 0.211 0.000 2.593 145 G HA2 0.415 4.376 3.960 0.002 0.000 0.103 145 G HA3 0.415 4.376 3.960 0.002 0.000 0.103 145 G C -1.859 173.066 174.900 0.041 0.000 1.103 145 G CA -0.017 45.118 45.100 0.059 0.000 1.109 145 G HN 1.109 nan 8.290 nan 0.000 0.516 146 V N 1.354 121.128 119.914 -0.232 0.000 2.531 146 V HA 0.592 4.713 4.120 0.002 0.000 0.301 146 V C -0.154 175.646 176.094 -0.490 0.000 1.034 146 V CA -0.461 61.700 62.300 -0.232 0.000 0.865 146 V CB 1.255 33.011 31.823 -0.112 0.000 0.995 146 V HN 0.582 nan 8.190 nan 0.000 0.424 147 L N 4.363 125.331 121.223 -0.425 0.000 2.357 147 L HA 0.541 4.882 4.340 0.002 0.000 0.273 147 L C -0.799 175.540 176.870 -0.885 0.000 1.080 147 L CA -0.301 54.194 54.840 -0.574 0.000 0.803 147 L CB 0.999 42.741 42.059 -0.528 0.000 1.174 147 L HN 0.481 nan 8.230 nan 0.000 0.443 148 F N 0.406 120.129 119.950 -0.380 0.000 2.309 148 F HA 0.150 4.678 4.527 0.002 0.000 0.366 148 F C 1.438 176.997 175.800 -0.401 0.000 1.104 148 F CA -0.489 57.282 58.000 -0.381 0.000 1.179 148 F CB 0.731 39.539 39.000 -0.321 0.000 1.437 148 F HN 0.542 nan 8.300 nan 0.000 0.528 149 S N 0.247 115.658 115.700 -0.480 0.000 2.402 149 S HA -0.180 4.291 4.470 0.002 0.000 0.229 149 S C 1.573 175.974 174.600 -0.332 0.000 1.021 149 S CA 1.138 58.893 58.200 -0.742 0.000 0.974 149 S CB -0.278 62.038 63.200 -1.473 0.000 0.800 149 S HN 0.648 nan 8.310 nan 0.000 0.484 150 E N 1.880 121.951 120.200 -0.216 0.000 2.106 150 E HA -0.059 4.292 4.350 0.002 0.000 0.192 150 E C 1.812 178.314 176.600 -0.164 0.000 0.984 150 E CA 1.021 57.344 56.400 -0.128 0.000 0.806 150 E CB -0.242 29.428 29.700 -0.051 0.000 0.750 150 E HN 0.457 nan 8.360 nan 0.000 0.458 151 N N 0.564 119.162 118.700 -0.168 0.000 2.166 151 N HA -0.130 4.611 4.740 0.002 0.000 0.186 151 N C 1.729 177.059 175.510 -0.299 0.000 1.019 151 N CA 0.932 53.821 53.050 -0.267 0.000 0.856 151 N CB -0.626 37.774 38.487 -0.146 0.000 0.993 151 N HN 0.207 nan 8.380 nan 0.000 0.426 152 C N 0.778 119.960 119.300 -0.196 0.000 2.413 152 C HA -0.008 4.453 4.460 0.002 0.000 0.276 152 C C 2.717 177.624 174.990 -0.138 0.000 1.236 152 C CA 0.154 59.063 59.018 -0.182 0.000 1.735 152 C CB -1.077 26.632 27.740 -0.051 0.000 2.031 152 C HN 0.399 nan 8.230 nan 0.000 0.474 153 I N 0.331 120.878 120.570 -0.037 0.000 2.179 153 I HA -0.205 3.966 4.170 0.002 0.000 0.242 153 I C 2.866 178.935 176.117 -0.080 0.000 1.088 153 I CA 1.536 62.825 61.300 -0.017 0.000 1.357 153 I CB -0.607 37.315 38.000 -0.130 0.000 1.051 153 I HN 0.309 nan 8.210 nan 0.000 0.409 154 R N 1.216 121.601 120.500 -0.192 0.000 2.083 154 R HA -0.222 4.119 4.340 0.002 0.000 0.237 154 R C 2.389 178.545 176.300 -0.239 0.000 1.137 154 R CA 1.810 57.765 56.100 -0.242 0.000 0.951 154 R CB -0.329 29.733 30.300 -0.395 0.000 0.851 154 R HN 0.373 nan 8.270 nan 0.000 0.434 155 A N 0.247 122.852 122.820 -0.359 0.000 1.865 155 A HA -0.213 4.108 4.320 0.002 0.000 0.217 155 A C 1.991 179.530 177.584 -0.074 0.000 1.191 155 A CA 1.504 53.431 52.037 -0.184 0.000 0.623 155 A CB -0.976 17.886 19.000 -0.230 0.000 0.826 155 A HN 0.488 nan 8.150 nan 0.000 0.444 156 Y N -0.314 119.906 120.300 -0.133 0.000 2.274 156 Y HA -0.151 4.400 4.550 0.002 0.000 0.290 156 Y C 2.548 178.433 175.900 -0.025 0.000 1.145 156 Y CA 1.354 59.358 58.100 -0.159 0.000 1.203 156 Y CB -0.519 37.862 38.460 -0.131 0.000 0.984 156 Y HN 0.405 nan 8.280 nan 0.000 0.533 157 R N 0.580 121.162 120.500 0.137 0.000 2.062 157 R HA -0.143 4.198 4.340 0.002 0.000 0.229 157 R C 1.923 178.284 176.300 0.102 0.000 1.128 157 R CA 1.681 57.837 56.100 0.094 0.000 0.960 157 R CB -0.159 30.164 30.300 0.040 0.000 0.855 157 R HN 0.342 nan 8.270 nan 0.000 0.432 158 E N 0.422 120.681 120.200 0.098 0.000 2.110 158 E HA -0.189 4.162 4.350 0.002 0.000 0.193 158 E C 2.013 178.699 176.600 0.143 0.000 0.988 158 E CA 1.370 57.843 56.400 0.122 0.000 0.804 158 E CB -0.033 29.764 29.700 0.162 0.000 0.745 158 E HN 0.359 nan 8.360 nan 0.000 0.458 159 L N 0.108 121.436 121.223 0.175 0.000 2.156 159 L HA -0.071 4.270 4.340 0.002 0.000 0.208 159 L C 2.418 179.443 176.870 0.258 0.000 1.095 159 L CA 0.694 55.675 54.840 0.235 0.000 0.770 159 L CB -0.226 42.009 42.059 0.292 0.000 0.914 159 L HN 0.138 nan 8.230 nan 0.000 0.439 160 A N -0.122 122.848 122.820 0.249 0.000 1.897 160 A HA -0.155 4.166 4.320 0.002 0.000 0.215 160 A C 2.163 179.805 177.584 0.097 0.000 1.181 160 A CA 1.144 53.282 52.037 0.169 0.000 0.620 160 A CB -0.299 18.784 19.000 0.139 0.000 0.821 160 A HN 0.385 nan 8.150 nan 0.000 0.443 161 E N 0.060 120.313 120.200 0.089 0.000 2.058 161 E HA -0.171 4.180 4.350 0.002 0.000 0.194 161 E C 2.333 178.974 176.600 0.069 0.000 0.997 161 E CA 0.986 57.425 56.400 0.066 0.000 0.801 161 E CB -0.365 29.371 29.700 0.059 0.000 0.746 161 E HN 0.593 nan 8.360 nan 0.000 0.450 162 A N 1.862 124.733 122.820 0.085 0.000 1.927 162 A HA -0.208 4.113 4.320 0.002 0.000 0.220 162 A C 1.978 179.601 177.584 0.065 0.000 1.185 162 A CA 1.404 53.487 52.037 0.077 0.000 0.639 162 A CB -0.351 18.705 19.000 0.093 0.000 0.820 162 A HN 0.030 nan 8.150 nan 0.000 0.451 163 R N -1.182 119.358 120.500 0.066 0.000 2.319 163 R HA 0.169 4.511 4.340 0.002 0.000 0.204 163 R C 1.242 177.564 176.300 0.037 0.000 0.954 163 R CA 0.715 56.840 56.100 0.043 0.000 1.066 163 R CB -0.816 29.498 30.300 0.024 0.000 0.991 163 R HN 0.984 nan 8.270 nan 0.000 0.486 164 G N -0.441 108.386 108.800 0.046 0.000 2.184 164 G HA2 -0.235 3.726 3.960 0.002 0.000 0.206 164 G HA3 -0.235 3.726 3.960 0.002 0.000 0.206 164 G C 0.270 175.206 174.900 0.059 0.000 0.995 164 G CA -0.087 45.043 45.100 0.050 0.000 0.651 164 G HN 0.540 nan 8.290 nan 0.000 0.511 165 A N 0.468 123.313 122.820 0.041 0.000 2.462 165 A HA 0.571 4.892 4.320 0.002 0.000 0.243 165 A C 0.520 178.108 177.584 0.006 0.000 1.076 165 A CA 0.461 52.508 52.037 0.017 0.000 0.773 165 A CB 0.433 19.432 19.000 -0.002 0.000 1.010 165 A HN 0.184 nan 8.150 nan 0.000 0.493 166 K N 1.299 121.675 120.400 -0.039 0.000 2.164 166 K HA 0.565 4.886 4.320 0.002 0.000 0.258 166 K C -1.127 175.384 176.600 -0.149 0.000 0.951 166 K CA -0.554 55.697 56.287 -0.060 0.000 0.844 166 K CB 1.901 34.384 32.500 -0.028 0.000 1.099 166 K HN 0.352 nan 8.250 nan 0.000 0.435 167 V N 3.675 123.521 119.914 -0.113 0.000 2.407 167 V HA 0.237 4.358 4.120 0.002 0.000 0.291 167 V C -0.667 175.340 176.094 -0.144 0.000 1.018 167 V CA -1.011 61.209 62.300 -0.134 0.000 0.842 167 V CB 1.478 33.254 31.823 -0.078 0.000 0.996 167 V HN 0.507 nan 8.190 nan 0.000 0.426 168 L N 6.747 127.844 121.223 -0.210 0.000 2.259 168 L HA 0.603 4.944 4.340 0.002 0.000 0.288 168 L C 0.724 177.489 176.870 -0.175 0.000 1.051 168 L CA 0.525 55.249 54.840 -0.194 0.000 0.824 168 L CB 1.124 43.000 42.059 -0.305 0.000 1.206 168 L HN 0.871 nan 8.230 nan 0.000 0.429 169 T N 0.375 114.848 114.554 -0.134 0.000 2.881 169 T HA 0.319 4.670 4.350 0.002 0.000 0.278 169 T C 0.406 175.001 174.700 -0.176 0.000 0.982 169 T CA -0.241 61.725 62.100 -0.223 0.000 0.989 169 T CB 0.469 69.185 68.868 -0.252 0.000 1.058 169 T HN 0.670 nan 8.240 nan 0.000 0.529 170 H N -1.374 117.600 119.070 -0.160 0.000 2.741 170 H HA -0.125 4.432 4.556 0.002 0.000 0.305 170 H C -0.505 174.690 175.328 -0.222 0.000 1.169 170 H CA 1.114 57.039 56.048 -0.206 0.000 1.144 170 H CB -2.458 27.244 29.762 -0.101 0.000 1.397 170 H HN 0.734 nan 8.280 nan 0.000 0.409 171 T N 0.923 115.353 114.554 -0.207 0.000 2.963 171 T HA 0.277 4.628 4.350 0.002 0.000 0.328 171 T C 0.573 175.121 174.700 -0.253 0.000 1.048 171 T CA -0.787 61.206 62.100 -0.179 0.000 1.033 171 T CB 1.572 70.363 68.868 -0.128 0.000 1.010 171 T HN 0.361 nan 8.240 nan 0.000 0.469 172 R N 3.270 123.609 120.500 -0.268 0.000 2.347 172 R HA 0.442 4.783 4.340 0.002 0.000 0.304 172 R C -0.397 175.774 176.300 -0.215 0.000 1.072 172 R CA -0.335 55.586 56.100 -0.299 0.000 0.980 172 R CB 0.300 30.413 30.300 -0.311 0.000 0.986 172 R HN 0.340 nan 8.270 nan 0.000 0.448 173 V N 4.854 124.637 119.914 -0.218 0.000 2.715 173 V HA 0.033 4.154 4.120 0.002 0.000 0.299 173 V C 0.823 176.770 176.094 -0.245 0.000 1.054 173 V CA 0.310 62.465 62.300 -0.241 0.000 1.077 173 V CB 1.364 33.024 31.823 -0.272 0.000 0.972 173 V HN 0.987 nan 8.190 nan 0.000 0.484 174 E N 1.191 121.225 120.200 -0.277 0.000 2.391 174 E HA 0.183 4.534 4.350 0.002 0.000 0.206 174 E C -0.190 176.266 176.600 -0.241 0.000 0.851 174 E CA 0.080 56.365 56.400 -0.191 0.000 1.059 174 E CB 0.759 30.382 29.700 -0.127 0.000 1.065 174 E HN 0.802 nan 8.360 nan 0.000 0.512 175 D N -1.715 118.426 120.400 -0.432 0.000 2.692 175 D HA 0.307 4.948 4.640 0.002 0.000 0.290 175 D C -1.725 174.160 176.300 -0.692 0.000 1.281 175 D CA -0.539 53.227 54.000 -0.390 0.000 0.804 175 D CB 1.245 41.966 40.800 -0.132 0.000 1.331 175 D HN -0.183 nan 8.370 nan 0.000 0.432 176 F N 0.603 120.551 119.950 -0.003 0.000 2.578 176 F HA 0.391 4.919 4.527 0.002 0.000 0.311 176 F C -0.320 175.458 175.800 -0.037 0.000 1.094 176 F CA -0.792 57.195 58.000 -0.021 0.000 0.923 176 F CB 2.044 41.028 39.000 -0.026 0.000 1.230 176 F HN -0.068 nan 8.300 nan 0.000 0.450 177 D N 3.173 123.647 120.400 0.123 0.000 2.473 177 D HA 0.374 5.015 4.640 0.002 0.000 0.253 177 D C -1.405 174.891 176.300 -0.006 0.000 1.233 177 D CA -0.213 53.811 54.000 0.040 0.000 0.908 177 D CB 1.106 41.919 40.800 0.022 0.000 1.170 177 D HN 0.241 nan 8.370 nan 0.000 0.558 178 I N 2.944 123.451 120.570 -0.105 0.000 2.354 178 I HA 0.289 4.461 4.170 0.002 0.000 0.286 178 I C 0.560 176.573 176.117 -0.174 0.000 1.007 178 I CA -0.634 60.520 61.300 -0.244 0.000 1.167 178 I CB 0.712 38.291 38.000 -0.700 0.000 1.320 178 I HN 0.152 nan 8.210 nan 0.000 0.458 179 S N 7.637 123.291 115.700 -0.077 0.000 2.730 179 S HA 0.508 4.979 4.470 0.002 0.000 0.284 179 S C -1.834 172.772 174.600 0.011 0.000 1.153 179 S CA -1.194 56.999 58.200 -0.013 0.000 0.995 179 S CB 1.164 64.368 63.200 0.007 0.000 1.058 179 S HN 0.382 nan 8.310 nan 0.000 0.552 180 P HA -0.023 nan 4.420 nan 0.000 0.226 180 P C 0.023 177.345 177.300 0.036 0.000 1.153 180 P CA 0.947 64.078 63.100 0.051 0.000 0.777 180 P CB -0.052 31.674 31.700 0.042 0.000 0.794 181 D N -2.932 117.486 120.400 0.029 0.000 2.454 181 D HA 0.055 4.696 4.640 0.002 0.000 0.219 181 D C 0.600 176.929 176.300 0.047 0.000 1.081 181 D CA 0.088 54.107 54.000 0.032 0.000 0.867 181 D CB -0.157 40.657 40.800 0.023 0.000 1.054 181 D HN 0.093 nan 8.370 nan 0.000 0.500 182 S N -0.519 115.206 115.700 0.043 0.000 2.720 182 S HA 0.755 5.226 4.470 0.002 0.000 0.287 182 S C -0.767 173.850 174.600 0.030 0.000 1.168 182 S CA -0.503 57.737 58.200 0.067 0.000 0.832 182 S CB 1.815 65.076 63.200 0.102 0.000 1.166 182 S HN 0.456 nan 8.310 nan 0.000 0.493 183 V N -1.698 118.245 119.914 0.048 0.000 2.962 183 V HA 0.925 5.046 4.120 0.002 0.000 0.313 183 V C -0.980 175.157 176.094 0.073 0.000 1.099 183 V CA -0.824 61.495 62.300 0.032 0.000 0.971 183 V CB 1.433 33.272 31.823 0.027 0.000 1.028 183 V HN 1.284 nan 8.190 nan 0.000 0.430 184 K N 2.648 123.096 120.400 0.081 0.000 2.498 184 K HA 0.786 5.107 4.320 0.002 0.000 0.254 184 K C -1.272 175.379 176.600 0.085 0.000 0.933 184 K CA -0.846 55.491 56.287 0.084 0.000 0.806 184 K CB 2.398 34.928 32.500 0.050 0.000 1.301 184 K HN 1.042 nan 8.250 nan 0.000 0.432 185 I N -0.706 119.899 120.570 0.059 0.000 2.603 185 I HA 0.559 4.730 4.170 0.002 0.000 0.300 185 I C -1.014 175.059 176.117 -0.073 0.000 1.017 185 I CA -0.699 60.570 61.300 -0.051 0.000 1.098 185 I CB 2.134 40.117 38.000 -0.028 0.000 1.279 185 I HN 0.557 nan 8.210 nan 0.000 0.437 186 E N 3.300 123.392 120.200 -0.178 0.000 2.199 186 E HA 0.608 4.960 4.350 0.002 0.000 0.269 186 E C -0.872 175.653 176.600 -0.125 0.000 0.899 186 E CA -0.721 55.605 56.400 -0.124 0.000 0.772 186 E CB 2.372 31.997 29.700 -0.125 0.000 1.155 186 E HN 0.851 nan 8.360 nan 0.000 0.408 187 T N -1.813 112.702 114.554 -0.066 0.000 2.843 187 T HA 0.517 4.868 4.350 0.002 0.000 0.302 187 T C 0.570 175.245 174.700 -0.041 0.000 1.232 187 T CA -0.349 61.716 62.100 -0.058 0.000 1.009 187 T CB 1.423 70.288 68.868 -0.005 0.000 1.254 187 T HN 0.325 nan 8.240 nan 0.000 0.504 188 A N 0.785 123.577 122.820 -0.047 0.000 2.125 188 A HA 0.042 4.363 4.320 0.002 0.000 0.219 188 A C 1.623 179.198 177.584 -0.015 0.000 1.156 188 A CA 1.411 53.427 52.037 -0.035 0.000 0.671 188 A CB -1.126 17.850 19.000 -0.040 0.000 0.794 188 A HN 0.886 nan 8.150 nan 0.000 0.459 189 N N -1.126 117.581 118.700 0.011 0.000 2.270 189 N HA 0.409 5.150 4.740 0.002 0.000 0.198 189 N C 0.389 175.938 175.510 0.066 0.000 1.117 189 N CA 0.383 53.462 53.050 0.048 0.000 0.845 189 N CB 0.594 39.123 38.487 0.072 0.000 0.980 189 N HN 0.582 nan 8.380 nan 0.000 0.486 190 G N -0.687 108.113 108.800 -0.001 0.000 2.354 190 G HA2 -0.064 3.897 3.960 0.002 0.000 0.582 190 G HA3 -0.064 3.897 3.960 0.002 0.000 0.582 190 G C -1.319 173.444 174.900 -0.228 0.000 1.316 190 G CA -0.953 44.059 45.100 -0.148 0.000 0.995 190 G HN 0.006 nan 8.290 nan 0.000 0.573 191 S N -0.571 114.888 115.700 -0.402 0.000 2.549 191 S HA 0.868 5.339 4.470 0.002 0.000 0.297 191 S C -1.229 173.020 174.600 -0.585 0.000 1.115 191 S CA -0.353 57.658 58.200 -0.316 0.000 1.059 191 S CB 1.297 64.398 63.200 -0.165 0.000 1.046 191 S HN 0.556 nan 8.310 nan 0.000 0.506 192 Y N 0.302 120.614 120.300 0.019 0.000 2.524 192 Y HA 0.552 5.103 4.550 0.002 0.000 0.347 192 Y C 0.575 176.523 175.900 0.079 0.000 1.005 192 Y CA -0.907 57.239 58.100 0.077 0.000 1.025 192 Y CB 1.996 40.498 38.460 0.070 0.000 1.275 192 Y HN 0.690 nan 8.280 nan 0.000 0.460 193 T N -0.672 114.039 114.554 0.261 0.000 2.930 193 T HA 1.005 5.356 4.350 0.002 0.000 0.290 193 T C -0.564 174.168 174.700 0.054 0.000 1.052 193 T CA -0.694 61.520 62.100 0.190 0.000 1.017 193 T CB 2.148 71.168 68.868 0.253 0.000 1.137 193 T HN 1.003 nan 8.240 nan 0.000 0.511 194 A N 0.491 123.304 122.820 -0.012 0.000 2.557 194 A HA 0.666 4.987 4.320 0.002 0.000 0.292 194 A C -0.002 177.590 177.584 0.014 0.000 1.139 194 A CA -0.666 51.252 52.037 -0.199 0.000 0.665 194 A CB 0.613 19.576 19.000 -0.062 0.000 1.285 194 A HN 0.683 nan 8.150 nan 0.000 0.433 195 D N 0.383 120.797 120.400 0.023 0.000 2.123 195 D HA 0.070 4.711 4.640 0.002 0.000 0.200 195 D C 0.091 176.415 176.300 0.039 0.000 0.976 195 D CA 1.431 55.478 54.000 0.079 0.000 0.831 195 D CB 0.176 41.028 40.800 0.086 0.000 0.974 195 D HN 0.352 nan 8.370 nan 0.000 0.469 196 K N 0.033 120.444 120.400 0.019 0.000 2.435 196 K HA 0.536 4.857 4.320 0.002 0.000 0.251 196 K C -1.013 175.589 176.600 0.004 0.000 0.954 196 K CA -0.945 55.349 56.287 0.010 0.000 0.820 196 K CB 2.859 35.364 32.500 0.008 0.000 1.292 196 K HN -0.076 nan 8.250 nan 0.000 0.436 197 L N 1.944 123.167 121.223 0.001 0.000 2.408 197 L HA 0.574 4.915 4.340 0.002 0.000 0.268 197 L C -1.363 175.504 176.870 -0.005 0.000 0.986 197 L CA -0.504 54.338 54.840 0.003 0.000 0.820 197 L CB 1.485 43.546 42.059 0.003 0.000 1.303 197 L HN 0.598 nan 8.230 nan 0.000 0.411 198 I N 5.026 125.593 120.570 -0.005 0.000 2.433 198 I HA 0.504 4.675 4.170 0.002 0.000 0.292 198 I C -0.919 175.202 176.117 0.007 0.000 1.001 198 I CA -0.962 60.335 61.300 -0.004 0.000 1.119 198 I CB 2.088 40.080 38.000 -0.014 0.000 1.289 198 I HN 0.233 nan 8.210 nan 0.000 0.438 199 V N 4.809 124.726 119.914 0.005 0.000 2.357 199 V HA 0.385 4.506 4.120 0.002 0.000 0.284 199 V C -0.044 176.084 176.094 0.056 0.000 1.018 199 V CA -0.353 61.959 62.300 0.020 0.000 0.841 199 V CB 1.355 33.143 31.823 -0.057 0.000 0.991 199 V HN 0.876 nan 8.190 nan 0.000 0.437 200 S N 3.659 119.409 115.700 0.084 0.000 2.512 200 S HA 0.399 4.870 4.470 0.002 0.000 0.161 200 S C -0.018 174.672 174.600 0.150 0.000 1.383 200 S CA -0.576 57.691 58.200 0.112 0.000 1.248 200 S CB 0.230 63.469 63.200 0.066 0.000 1.488 200 S HN 0.574 nan 8.310 nan 0.000 0.382 201 M N 2.092 121.807 119.600 0.192 0.000 2.530 201 M HA 0.294 4.775 4.480 0.002 0.000 0.231 201 M C 1.512 178.043 176.300 0.384 0.000 1.180 201 M CA 0.386 55.840 55.300 0.258 0.000 0.985 201 M CB -0.460 32.294 32.600 0.257 0.000 1.623 201 M HN 0.873 nan 8.290 nan 0.000 0.475 202 G N 1.555 110.549 108.800 0.323 0.000 2.614 202 G HA2 -0.403 3.558 3.960 0.002 0.000 0.303 202 G HA3 -0.403 3.558 3.960 0.002 0.000 0.303 202 G C 0.871 175.967 174.900 0.327 0.000 1.270 202 G CA 0.442 45.748 45.100 0.343 0.000 0.988 202 G HN 0.500 nan 8.290 nan 0.000 0.551 203 A N -1.451 121.533 122.820 0.274 0.000 2.032 203 A HA -0.051 4.270 4.320 0.002 0.000 0.221 203 A C 2.119 179.723 177.584 0.032 0.000 1.165 203 A CA 2.273 54.334 52.037 0.041 0.000 0.645 203 A CB -0.522 18.336 19.000 -0.236 0.000 0.807 203 A HN 0.726 nan 8.150 nan 0.000 0.453 204 W N 0.128 121.504 121.300 0.127 0.000 2.699 204 W HA -0.037 4.624 4.660 0.002 0.000 0.249 204 W C 1.556 178.137 176.519 0.103 0.000 1.280 204 W CA 0.654 58.065 57.345 0.110 0.000 1.345 204 W CB -0.675 28.855 29.460 0.117 0.000 1.128 204 W HN 0.596 nan 8.180 nan 0.000 0.642 205 N N 0.487 119.370 118.700 0.306 0.000 2.205 205 N HA -0.190 4.551 4.740 0.002 0.000 0.186 205 N C 2.006 177.599 175.510 0.139 0.000 1.015 205 N CA 2.022 55.194 53.050 0.203 0.000 0.862 205 N CB -0.209 38.373 38.487 0.157 0.000 0.986 205 N HN -0.050 nan 8.380 nan 0.000 0.429 206 S N 0.832 116.593 115.700 0.102 0.000 2.419 206 S HA -0.097 4.374 4.470 0.002 0.000 0.233 206 S C 1.413 176.049 174.600 0.060 0.000 1.016 206 S CA 0.881 59.112 58.200 0.052 0.000 0.974 206 S CB -0.084 63.116 63.200 0.001 0.000 0.786 206 S HN 0.338 nan 8.310 nan 0.000 0.492 207 K N -0.389 120.071 120.400 0.100 0.000 2.354 207 K HA 0.341 4.662 4.320 0.002 0.000 0.194 207 K C 0.640 177.330 176.600 0.151 0.000 1.045 207 K CA -0.102 56.253 56.287 0.114 0.000 1.026 207 K CB 0.187 32.770 32.500 0.139 0.000 0.866 207 K HN 0.199 nan 8.250 nan 0.000 0.530 208 L N 0.459 121.793 121.223 0.186 0.000 2.781 208 L HA 0.232 4.573 4.340 0.002 0.000 0.245 208 L C 1.408 178.405 176.870 0.212 0.000 1.118 208 L CA 0.712 55.690 54.840 0.229 0.000 0.918 208 L CB -0.033 42.200 42.059 0.290 0.000 1.246 208 L HN 0.087 nan 8.230 nan 0.000 0.526 209 L N -0.351 120.952 121.223 0.134 0.000 2.291 209 L HA -0.115 4.226 4.340 0.002 0.000 0.214 209 L C 2.428 179.349 176.870 0.084 0.000 1.120 209 L CA 1.139 56.023 54.840 0.073 0.000 0.799 209 L CB -0.332 41.750 42.059 0.038 0.000 0.925 209 L HN 0.370 nan 8.230 nan 0.000 0.446 210 S N -0.634 115.125 115.700 0.099 0.000 2.442 210 S HA -0.136 4.335 4.470 0.002 0.000 0.236 210 S C 1.752 176.427 174.600 0.125 0.000 1.007 210 S CA 0.595 58.852 58.200 0.095 0.000 0.965 210 S CB -0.216 63.033 63.200 0.082 0.000 0.773 210 S HN 0.308 nan 8.310 nan 0.000 0.504 211 K N 0.979 121.483 120.400 0.174 0.000 2.515 211 K HA 0.218 4.539 4.320 0.002 0.000 0.196 211 K C 1.032 177.769 176.600 0.229 0.000 1.038 211 K CA 0.406 56.836 56.287 0.239 0.000 0.967 211 K CB -0.386 32.338 32.500 0.374 0.000 0.780 211 K HN 0.474 nan 8.250 nan 0.000 0.483 212 L N 0.229 121.535 121.223 0.139 0.000 2.959 212 L HA 0.174 4.515 4.340 0.002 0.000 0.259 212 L C 0.274 177.297 176.870 0.255 0.000 1.185 212 L CA -0.129 54.785 54.840 0.122 0.000 0.998 212 L CB -0.198 41.878 42.059 0.030 0.000 1.337 212 L HN 0.283 nan 8.230 nan 0.000 0.555 213 N N 0.730 119.533 118.700 0.172 0.000 2.776 213 N HA -0.181 4.560 4.740 0.002 0.000 0.250 213 N C -0.431 175.146 175.510 0.112 0.000 1.112 213 N CA 0.137 53.274 53.050 0.145 0.000 0.733 213 N CB -0.541 38.044 38.487 0.163 0.000 1.097 213 N HN 0.245 nan 8.380 nan 0.000 0.558 214 L N 0.360 121.630 121.223 0.079 0.000 2.331 214 L HA 0.443 4.784 4.340 0.002 0.000 0.275 214 L C 0.021 176.898 176.870 0.011 0.000 1.022 214 L CA -0.636 54.205 54.840 0.002 0.000 0.812 214 L CB 1.589 43.604 42.059 -0.073 0.000 1.257 214 L HN -0.003 nan 8.230 nan 0.000 0.435 215 D N 3.261 123.658 120.400 -0.005 0.000 2.375 215 D HA 0.438 5.079 4.640 0.002 0.000 0.259 215 D C -1.103 175.193 176.300 -0.005 0.000 1.235 215 D CA -0.116 53.886 54.000 0.004 0.000 0.924 215 D CB 0.563 41.368 40.800 0.008 0.000 1.143 215 D HN 0.268 nan 8.370 nan 0.000 0.529 216 I N 3.661 124.229 120.570 -0.002 0.000 2.447 216 I HA 0.330 4.502 4.170 0.002 0.000 0.287 216 I C -2.113 174.008 176.117 0.006 0.000 1.023 216 I CA -2.160 59.137 61.300 -0.004 0.000 1.083 216 I CB 2.123 40.115 38.000 -0.014 0.000 1.245 216 I HN 0.093 nan 8.210 nan 0.000 0.434 217 P HA 0.286 nan 4.420 nan 0.000 0.267 217 P C -1.088 176.223 177.300 0.019 0.000 1.209 217 P CA 0.088 63.195 63.100 0.011 0.000 0.763 217 P CB 0.443 32.150 31.700 0.012 0.000 0.816 218 L N 2.693 123.925 121.223 0.016 0.000 2.482 218 L HA 0.351 4.692 4.340 0.002 0.000 0.269 218 L C -0.315 176.558 176.870 0.005 0.000 0.967 218 L CA -0.773 54.085 54.840 0.029 0.000 0.851 218 L CB 2.363 44.443 42.059 0.034 0.000 1.242 218 L HN 0.216 nan 8.230 nan 0.000 0.404 219 Q N 5.336 125.149 119.800 0.021 0.000 2.347 219 Q HA 0.506 4.847 4.340 0.002 0.000 0.262 219 Q C -2.648 173.288 176.000 -0.107 0.000 0.980 219 Q CA -1.744 54.002 55.803 -0.096 0.000 0.867 219 Q CB 1.987 30.643 28.738 -0.136 0.000 1.242 219 Q HN 0.155 nan 8.270 nan 0.000 0.453 220 P HA 0.197 nan 4.420 nan 0.000 0.279 220 P C -1.405 175.721 177.300 -0.290 0.000 1.239 220 P CA 0.009 63.036 63.100 -0.123 0.000 0.789 220 P CB 0.501 32.106 31.700 -0.159 0.000 0.933 221 Y N 0.334 120.570 120.300 -0.106 0.000 2.446 221 Y HA 0.467 5.018 4.550 0.001 0.000 0.345 221 Y C 0.965 176.710 175.900 -0.259 0.000 0.984 221 Y CA -1.053 56.919 58.100 -0.214 0.000 1.058 221 Y CB 2.000 40.289 38.460 -0.285 0.000 1.220 221 Y HN 0.159 nan 8.280 nan 0.000 0.455 222 R N 2.864 123.291 120.500 -0.121 0.000 2.242 222 R HA 0.219 4.560 4.340 0.002 0.000 0.334 222 R C -1.179 174.987 176.300 -0.224 0.000 1.071 222 R CA -0.161 55.856 56.100 -0.138 0.000 0.922 222 R CB 0.287 30.525 30.300 -0.102 0.000 1.023 222 R HN 0.599 nan 8.270 nan 0.000 0.458 223 Q N 4.419 124.087 119.800 -0.221 0.000 2.309 223 Q HA 0.230 4.571 4.340 0.002 0.000 0.270 223 Q C -0.558 175.413 176.000 -0.049 0.000 1.023 223 Q CA -0.681 54.954 55.803 -0.280 0.000 0.758 223 Q CB 1.990 30.342 28.738 -0.642 0.000 1.247 223 Q HN 0.567 nan 8.270 nan 0.000 0.455 224 V N -0.289 119.660 119.914 0.060 0.000 2.966 224 V HA 0.879 5.000 4.120 0.002 0.000 0.317 224 V C -0.159 176.115 176.094 0.300 0.000 1.070 224 V CA -0.669 61.772 62.300 0.235 0.000 1.008 224 V CB 2.074 34.057 31.823 0.267 0.000 1.070 224 V HN 0.399 nan 8.190 nan 0.000 0.457 225 V N 1.622 121.763 119.914 0.378 0.000 2.777 225 V HA 0.828 4.949 4.120 0.002 0.000 0.306 225 V C 0.406 176.616 176.094 0.194 0.000 1.112 225 V CA 0.321 62.756 62.300 0.225 0.000 0.917 225 V CB 1.801 33.693 31.823 0.115 0.000 1.018 225 V HN 1.420 nan 8.190 nan 0.000 0.426 226 G N 2.815 111.675 108.800 0.100 0.000 2.453 226 G HA2 0.791 4.752 3.960 0.002 0.000 0.323 226 G HA3 0.791 4.752 3.960 0.002 0.000 0.323 226 G C -1.409 173.372 174.900 -0.199 0.000 1.198 226 G CA -0.554 44.452 45.100 -0.158 0.000 0.959 226 G HN 0.454 nan 8.290 nan 0.000 0.482 227 F N 0.266 119.859 119.950 -0.595 0.000 2.467 227 F HA 0.567 5.095 4.527 0.002 0.000 0.336 227 F C -0.744 174.748 175.800 -0.513 0.000 1.123 227 F CA -0.823 56.985 58.000 -0.320 0.000 0.964 227 F CB 2.243 41.123 39.000 -0.199 0.000 1.136 227 F HN 0.182 nan 8.300 nan 0.000 0.447 228 F N 1.053 121.060 119.950 0.095 0.000 2.507 228 F HA 0.266 4.794 4.527 0.002 0.000 0.325 228 F C 0.260 176.064 175.800 0.007 0.000 1.116 228 F CA -1.088 56.930 58.000 0.030 0.000 0.930 228 F CB 1.665 40.656 39.000 -0.015 0.000 1.146 228 F HN 0.448 nan 8.300 nan 0.000 0.447 229 E N 2.027 122.315 120.200 0.146 0.000 2.529 229 E HA 0.199 4.550 4.350 0.002 0.000 0.259 229 E C -0.830 175.808 176.600 0.062 0.000 0.966 229 E CA 0.361 56.814 56.400 0.088 0.000 0.937 229 E CB 0.544 30.282 29.700 0.062 0.000 0.923 229 E HN 0.629 nan 8.360 nan 0.000 0.468 230 S N 3.296 119.020 115.700 0.040 0.000 2.599 230 S HA 0.113 4.584 4.470 0.002 0.000 0.287 230 S C -1.115 173.536 174.600 0.086 0.000 1.105 230 S CA -0.963 57.238 58.200 0.002 0.000 0.899 230 S CB 1.535 64.694 63.200 -0.068 0.000 1.100 230 S HN 0.623 nan 8.310 nan 0.000 0.482 231 D N 1.704 122.203 120.400 0.167 0.000 2.346 231 D HA 0.059 4.700 4.640 0.002 0.000 0.267 231 D C 0.820 177.212 176.300 0.154 0.000 1.320 231 D CA 0.098 54.195 54.000 0.162 0.000 0.951 231 D CB 0.433 41.335 40.800 0.170 0.000 1.079 231 D HN 0.353 nan 8.370 nan 0.000 0.509 232 E N 1.602 121.852 120.200 0.083 0.000 2.409 232 E HA -0.126 4.225 4.350 0.002 0.000 0.198 232 E C 1.579 178.187 176.600 0.013 0.000 1.024 232 E CA 0.441 56.874 56.400 0.056 0.000 0.861 232 E CB -0.023 29.706 29.700 0.049 0.000 0.788 232 E HN 0.541 nan 8.360 nan 0.000 0.521 233 S N -0.347 115.348 115.700 -0.008 0.000 2.603 233 S HA 0.086 4.557 4.470 0.002 0.000 0.220 233 S C 1.533 176.078 174.600 -0.091 0.000 0.967 233 S CA 0.210 58.391 58.200 -0.030 0.000 0.920 233 S CB 0.257 63.445 63.200 -0.020 0.000 0.773 233 S HN 0.096 nan 8.310 nan 0.000 0.529 234 K N -0.782 119.496 120.400 -0.203 0.000 2.403 234 K HA 0.268 4.589 4.320 0.002 0.000 0.199 234 K C 0.621 176.808 176.600 -0.690 0.000 1.199 234 K CA 0.364 56.367 56.287 -0.473 0.000 0.924 234 K CB 0.128 32.143 32.500 -0.809 0.000 1.137 234 K HN 0.407 nan 8.250 nan 0.000 0.510 235 Y N 0.807 120.947 120.300 -0.268 0.000 2.449 235 Y HA 0.233 4.784 4.550 0.002 0.000 0.254 235 Y C 0.934 176.737 175.900 -0.161 0.000 1.140 235 Y CA -0.426 57.345 58.100 -0.548 0.000 1.272 235 Y CB 0.799 38.905 38.460 -0.591 0.000 1.114 235 Y HN -0.147 nan 8.280 nan 0.000 0.525 236 S N 1.373 117.098 115.700 0.042 0.000 2.552 236 S HA -0.110 4.361 4.470 0.002 0.000 0.289 236 S C 1.467 176.120 174.600 0.089 0.000 1.304 236 S CA -0.107 58.123 58.200 0.050 0.000 1.063 236 S CB 0.302 63.535 63.200 0.055 0.000 0.848 236 S HN 0.570 nan 8.310 nan 0.000 0.499 237 N N 3.467 122.163 118.700 -0.006 0.000 2.192 237 N HA -0.158 4.583 4.740 0.002 0.000 0.188 237 N C 0.897 176.482 175.510 0.126 0.000 1.013 237 N CA 2.185 55.258 53.050 0.039 0.000 0.863 237 N CB -0.163 38.318 38.487 -0.010 0.000 0.990 237 N HN 0.640 nan 8.380 nan 0.000 0.430 238 D N -0.480 119.987 120.400 0.112 0.000 2.264 238 D HA -0.093 4.548 4.640 0.002 0.000 0.208 238 D C 0.835 177.197 176.300 0.102 0.000 0.966 238 D CA 0.548 54.614 54.000 0.110 0.000 0.864 238 D CB -0.014 40.841 40.800 0.092 0.000 0.933 238 D HN 0.360 nan 8.370 nan 0.000 0.499 239 I N 1.144 121.780 120.570 0.109 0.000 3.884 239 I HA -0.020 4.151 4.170 0.002 0.000 0.330 239 I C -0.486 175.725 176.117 0.158 0.000 1.451 239 I CA -0.202 61.162 61.300 0.105 0.000 1.165 239 I CB -0.456 37.587 38.000 0.071 0.000 1.097 239 I HN -0.179 nan 8.210 nan 0.000 0.404 240 D N 0.239 120.749 120.400 0.183 0.000 2.811 240 D HA -0.322 4.319 4.640 0.002 0.000 0.231 240 D C 0.305 176.790 176.300 0.308 0.000 1.157 240 D CA 0.593 54.734 54.000 0.235 0.000 0.716 240 D CB -1.795 39.138 40.800 0.222 0.000 1.077 240 D HN 0.310 nan 8.370 nan 0.000 0.428 241 F N 1.535 121.576 119.950 0.152 0.000 2.578 241 F HA 0.149 4.677 4.527 0.002 0.000 0.381 241 F C -1.410 174.416 175.800 0.044 0.000 1.069 241 F CA -0.850 57.204 58.000 0.091 0.000 1.231 241 F CB 0.723 39.758 39.000 0.059 0.000 1.086 241 F HN -0.105 nan 8.300 nan 0.000 0.564 242 P HA 0.247 nan 4.420 nan 0.000 0.280 242 P C -0.498 176.752 177.300 -0.082 0.000 1.272 242 P CA -0.426 62.511 63.100 -0.271 0.000 0.819 242 P CB 0.992 32.438 31.700 -0.424 0.000 1.122 243 G N 0.110 108.909 108.800 -0.003 0.000 2.539 243 G HA2 0.516 4.477 3.960 0.002 0.000 0.258 243 G HA3 0.516 4.477 3.960 0.002 0.000 0.258 243 G C -0.895 173.949 174.900 -0.094 0.000 1.202 243 G CA -0.398 44.636 45.100 -0.109 0.000 0.851 243 G HN 0.555 nan 8.290 nan 0.000 0.556 244 F N -1.414 118.347 119.950 -0.314 0.000 2.654 244 F HA 0.745 5.273 4.527 0.002 0.000 0.308 244 F C -0.721 174.924 175.800 -0.258 0.000 1.108 244 F CA -1.804 56.026 58.000 -0.283 0.000 0.957 244 F CB 2.299 41.122 39.000 -0.295 0.000 1.309 244 F HN 0.572 nan 8.300 nan 0.000 0.446 245 M N 4.916 124.494 119.600 -0.037 0.000 2.164 245 M HA 0.667 5.148 4.480 0.002 0.000 0.260 245 M C -2.138 174.201 176.300 0.066 0.000 0.974 245 M CA -0.480 54.794 55.300 -0.043 0.000 1.020 245 M CB 1.633 34.210 32.600 -0.038 0.000 1.903 245 M HN 1.005 nan 8.290 nan 0.000 0.469 246 V N 1.020 120.915 119.914 -0.032 0.000 3.102 246 V HA 0.810 4.931 4.120 0.002 0.000 0.312 246 V C -1.316 174.811 176.094 0.055 0.000 1.135 246 V CA -0.595 61.615 62.300 -0.151 0.000 1.022 246 V CB 2.087 33.352 31.823 -0.930 0.000 1.056 246 V HN 0.925 nan 8.190 nan 0.000 0.436 247 E N 1.413 121.711 120.200 0.162 0.000 2.187 247 E HA 0.747 5.098 4.350 0.002 0.000 0.268 247 E C -0.847 175.913 176.600 0.266 0.000 0.896 247 E CA -0.666 55.861 56.400 0.210 0.000 0.766 247 E CB 2.150 31.976 29.700 0.211 0.000 1.142 247 E HN 1.225 nan 8.360 nan 0.000 0.408 248 V N 0.896 120.996 119.914 0.309 0.000 3.156 248 V HA 0.569 4.690 4.120 0.002 0.000 0.311 248 V C -2.259 174.027 176.094 0.319 0.000 1.208 248 V CA -1.862 60.654 62.300 0.359 0.000 1.063 248 V CB 1.030 33.045 31.823 0.319 0.000 1.098 248 V HN 0.582 nan 8.190 nan 0.000 0.452 249 P HA -0.126 nan 4.420 nan 0.000 0.215 249 P C 0.830 178.269 177.300 0.232 0.000 1.157 249 P CA 2.380 65.628 63.100 0.245 0.000 0.874 249 P CB -0.216 31.625 31.700 0.235 0.000 0.790 250 N N -1.668 117.201 118.700 0.282 0.000 2.434 250 N HA 0.260 5.001 4.740 0.002 0.000 0.196 250 N C 0.835 176.559 175.510 0.357 0.000 1.183 250 N CA 0.658 53.869 53.050 0.268 0.000 0.849 250 N CB -0.014 38.606 38.487 0.223 0.000 0.992 250 N HN 0.204 nan 8.380 nan 0.000 0.460 251 G N -0.390 108.621 108.800 0.352 0.000 2.250 251 G HA2 0.028 3.989 3.960 0.002 0.000 0.252 251 G HA3 0.028 3.989 3.960 0.002 0.000 0.252 251 G C -1.691 173.380 174.900 0.284 0.000 1.325 251 G CA -0.834 44.438 45.100 0.288 0.000 1.091 251 G HN 0.130 nan 8.290 nan 0.000 0.476 252 I N 0.801 121.460 120.570 0.148 0.000 2.404 252 I HA 0.605 4.776 4.170 0.002 0.000 0.293 252 I C -0.710 175.462 176.117 0.091 0.000 0.992 252 I CA -0.713 60.639 61.300 0.086 0.000 1.149 252 I CB 1.626 39.550 38.000 -0.127 0.000 1.315 252 I HN 0.485 nan 8.210 nan 0.000 0.446 253 Y N 4.968 125.254 120.300 -0.024 0.000 2.562 253 Y HA 0.561 5.112 4.550 0.002 0.000 0.343 253 Y C -0.565 175.202 175.900 -0.223 0.000 1.025 253 Y CA -0.721 57.277 58.100 -0.170 0.000 1.082 253 Y CB 1.957 40.031 38.460 -0.643 0.000 1.264 253 Y HN 0.443 nan 8.280 nan 0.000 0.478 254 Y N -0.899 119.281 120.300 -0.200 0.000 2.576 254 Y HA 1.009 5.560 4.550 0.002 0.000 0.346 254 Y C -0.358 174.991 175.900 -0.917 0.000 1.018 254 Y CA -1.677 56.087 58.100 -0.561 0.000 1.050 254 Y CB 1.724 39.906 38.460 -0.463 0.000 1.280 254 Y HN 0.715 nan 8.280 nan 0.000 0.474 255 G N 0.589 108.357 108.800 -1.720 0.000 2.495 255 G HA2 0.590 4.551 3.960 0.002 0.000 0.294 255 G HA3 0.590 4.551 3.960 0.002 0.000 0.294 255 G C -2.511 171.392 174.900 -1.662 0.000 1.397 255 G CA -1.137 42.959 45.100 -1.673 0.000 0.790 255 G HN 0.525 nan 8.290 nan 0.000 0.486 256 F N 0.832 120.628 119.950 -0.256 0.000 2.578 256 F HA 0.586 5.114 4.527 0.002 0.000 0.311 256 F C -1.988 173.876 175.800 0.106 0.000 1.094 256 F CA -1.778 56.203 58.000 -0.031 0.000 0.923 256 F CB 2.768 41.769 39.000 0.002 0.000 1.230 256 F HN 0.255 nan 8.300 nan 0.000 0.450 257 P HA -0.017 nan 4.420 nan 0.000 0.271 257 P C -0.247 176.875 177.300 -0.298 0.000 1.233 257 P CA -0.135 63.014 63.100 0.081 0.000 0.789 257 P CB 1.001 32.706 31.700 0.009 0.000 0.951 258 S N 0.831 116.436 115.700 -0.158 0.000 2.510 258 S HA 0.272 4.743 4.470 0.002 0.000 0.279 258 S C -0.791 173.645 174.600 -0.273 0.000 1.284 258 S CA -0.365 57.758 58.200 -0.130 0.000 1.059 258 S CB -1.111 62.093 63.200 0.007 0.000 0.901 258 S HN 0.206 nan 8.310 nan 0.000 0.491 259 F N 2.827 122.873 119.950 0.160 0.000 2.444 259 F HA 0.529 5.057 4.527 0.002 0.000 0.342 259 F C 1.414 177.272 175.800 0.095 0.000 1.121 259 F CA -0.059 58.025 58.000 0.140 0.000 0.997 259 F CB 1.616 40.718 39.000 0.170 0.000 1.130 259 F HN 0.837 nan 8.300 nan 0.000 0.454 260 G N 1.836 110.777 108.800 0.235 0.000 2.179 260 G HA2 -0.045 3.917 3.960 0.002 0.000 0.257 260 G HA3 -0.045 3.917 3.960 0.002 0.000 0.257 260 G C 0.997 175.964 174.900 0.111 0.000 1.010 260 G CA 0.390 45.579 45.100 0.147 0.000 0.736 260 G HN 1.818 nan 8.290 nan 0.000 0.513 261 G N -2.669 106.194 108.800 0.105 0.000 2.160 261 G HA2 -0.232 3.729 3.960 0.002 0.000 0.251 261 G HA3 -0.232 3.729 3.960 0.002 0.000 0.251 261 G C 1.262 176.215 174.900 0.088 0.000 1.008 261 G CA 0.907 46.055 45.100 0.081 0.000 0.724 261 G HN 1.360 nan 8.290 nan 0.000 0.514 262 C N 0.091 119.462 119.300 0.119 0.000 2.634 262 C HA 0.619 5.080 4.460 0.002 0.000 0.268 262 C C 1.743 176.814 174.990 0.135 0.000 1.322 262 C CA 1.077 60.170 59.018 0.125 0.000 1.737 262 C CB -1.018 26.819 27.740 0.161 0.000 1.976 262 C HN 2.063 nan 8.230 nan 0.000 0.547 263 G N 0.285 109.160 108.800 0.125 0.000 2.528 263 G HA2 0.092 4.053 3.960 0.002 0.000 0.681 263 G HA3 0.092 4.053 3.960 0.002 0.000 0.681 263 G C -0.966 174.005 174.900 0.118 0.000 1.340 263 G CA -0.636 44.537 45.100 0.121 0.000 0.855 263 G HN 0.328 nan 8.290 nan 0.000 0.649 264 L N 1.389 122.660 121.223 0.080 0.000 2.416 264 L HA 0.728 5.069 4.340 0.002 0.000 0.272 264 L C 0.851 177.796 176.870 0.124 0.000 1.161 264 L CA -0.618 54.266 54.840 0.074 0.000 0.845 264 L CB 0.512 42.532 42.059 -0.065 0.000 1.119 264 L HN 0.736 nan 8.230 nan 0.000 0.464 265 R N 4.336 124.879 120.500 0.071 0.000 2.532 265 R HA 0.701 5.042 4.340 0.002 0.000 0.295 265 R C -1.660 174.662 176.300 0.036 0.000 0.968 265 R CA -0.729 55.307 56.100 -0.107 0.000 0.916 265 R CB 1.495 31.597 30.300 -0.331 0.000 1.124 265 R HN 0.670 nan 8.270 nan 0.000 0.463 266 L N 1.899 123.126 121.223 0.006 0.000 2.465 266 L HA 0.768 5.109 4.340 0.002 0.000 0.257 266 L C -1.312 175.453 176.870 -0.175 0.000 0.988 266 L CA -0.210 54.578 54.840 -0.085 0.000 0.827 266 L CB 2.543 44.645 42.059 0.072 0.000 1.397 266 L HN 0.750 nan 8.230 nan 0.000 0.410 267 G N 1.196 109.643 108.800 -0.588 0.000 2.667 267 G HA2 0.448 4.409 3.960 0.002 0.000 0.298 267 G HA3 0.448 4.409 3.960 0.002 0.000 0.298 267 G C -2.452 172.212 174.900 -0.394 0.000 1.377 267 G CA -0.424 44.332 45.100 -0.574 0.000 0.964 267 G HN 0.479 nan 8.290 nan 0.000 0.493 268 Y N 1.133 121.316 120.300 -0.195 0.000 2.335 268 Y HA 0.466 5.017 4.550 0.001 0.000 0.339 268 Y C 0.889 176.750 175.900 -0.065 0.000 0.987 268 Y CA -1.032 56.862 58.100 -0.342 0.000 1.140 268 Y CB 1.628 39.899 38.460 -0.316 0.000 1.173 268 Y HN 0.749 nan 8.280 nan 0.000 0.486 269 H N 1.896 120.894 119.070 -0.120 0.000 2.439 269 H HA 0.039 4.596 4.556 0.002 0.000 0.299 269 H C 1.649 176.806 175.328 -0.285 0.000 1.033 269 H CA 2.003 58.049 56.048 -0.004 0.000 1.348 269 H CB 0.440 30.245 29.762 0.072 0.000 1.449 269 H HN 0.661 nan 8.280 nan 0.000 0.544 270 T N -1.807 112.431 114.554 -0.527 0.000 3.085 270 T HA 0.006 4.357 4.350 0.002 0.000 0.263 270 T C 0.318 174.687 174.700 -0.551 0.000 1.127 270 T CA 0.087 61.891 62.100 -0.493 0.000 1.103 270 T CB -0.247 68.465 68.868 -0.260 0.000 0.921 270 T HN 0.171 nan 8.240 nan 0.000 0.510 271 F N 1.188 120.528 119.950 -1.017 0.000 2.532 271 F HA 0.709 5.237 4.527 0.002 0.000 0.321 271 F C -0.133 175.370 175.800 -0.495 0.000 1.089 271 F CA -0.817 56.784 58.000 -0.664 0.000 0.926 271 F CB 1.747 40.426 39.000 -0.535 0.000 1.168 271 F HN 0.175 nan 8.300 nan 0.000 0.459 272 G N 3.851 111.815 108.800 -1.394 0.000 2.698 272 G HA2 0.451 4.412 3.960 0.002 0.000 0.293 272 G HA3 0.451 4.412 3.960 0.002 0.000 0.293 272 G C -2.065 172.289 174.900 -0.910 0.000 1.437 272 G CA -0.961 43.470 45.100 -1.115 0.000 0.852 272 G HN 0.585 nan 8.290 nan 0.000 0.499 273 Q N 0.829 120.262 119.800 -0.612 0.000 2.332 273 Q HA 0.294 4.635 4.340 0.002 0.000 0.263 273 Q C 0.142 175.983 176.000 -0.266 0.000 0.979 273 Q CA 0.309 55.898 55.803 -0.356 0.000 0.885 273 Q CB 0.937 29.475 28.738 -0.332 0.000 1.218 273 Q HN 0.397 nan 8.270 nan 0.000 0.405 274 K N 2.698 122.922 120.400 -0.293 0.000 2.368 274 K HA 0.353 4.674 4.320 0.002 0.000 0.282 274 K C -0.340 176.084 176.600 -0.293 0.000 1.035 274 K CA -0.132 55.884 56.287 -0.452 0.000 0.973 274 K CB 0.162 32.409 32.500 -0.421 0.000 0.957 274 K HN 0.496 nan 8.250 nan 0.000 0.474 275 I N -2.050 118.346 120.570 -0.290 0.000 3.354 275 I HA 0.425 4.596 4.170 0.002 0.000 0.316 275 I C -1.012 174.996 176.117 -0.182 0.000 1.182 275 I CA -0.964 60.226 61.300 -0.184 0.000 0.942 275 I CB 1.490 39.409 38.000 -0.135 0.000 1.299 275 I HN 0.383 nan 8.210 nan 0.000 0.473 276 D N 1.526 121.841 120.400 -0.142 0.000 2.362 276 D HA 0.432 5.073 4.640 0.002 0.000 0.247 276 D C -2.142 174.043 176.300 -0.193 0.000 1.050 276 D CA -1.989 51.918 54.000 -0.154 0.000 0.839 276 D CB 3.092 43.838 40.800 -0.090 0.000 1.283 276 D HN 0.377 nan 8.370 nan 0.000 0.477 277 P HA -0.041 nan 4.420 nan 0.000 0.223 277 P C 0.435 177.569 177.300 -0.277 0.000 1.151 277 P CA 0.672 63.429 63.100 -0.571 0.000 0.787 277 P CB 0.661 31.565 31.700 -1.327 0.000 0.788 278 D N -0.599 119.760 120.400 -0.069 0.000 2.333 278 D HA -0.016 4.625 4.640 0.002 0.000 0.208 278 D C 1.519 177.874 176.300 0.091 0.000 0.984 278 D CA 1.355 55.447 54.000 0.153 0.000 0.873 278 D CB 0.063 40.990 40.800 0.212 0.000 0.935 278 D HN 0.316 nan 8.370 nan 0.000 0.521 279 T N -2.145 112.422 114.554 0.022 0.000 3.111 279 T HA 0.197 4.548 4.350 0.002 0.000 0.284 279 T C 0.825 175.532 174.700 0.012 0.000 0.983 279 T CA -0.460 61.656 62.100 0.026 0.000 0.900 279 T CB 0.046 68.924 68.868 0.017 0.000 1.132 279 T HN 0.030 nan 8.240 nan 0.000 0.531 280 I N 2.580 123.144 120.570 -0.011 0.000 2.919 280 I HA 0.053 4.224 4.170 0.002 0.000 0.303 280 I C 0.141 176.272 176.117 0.023 0.000 1.221 280 I CA 0.206 61.503 61.300 -0.004 0.000 1.444 280 I CB 0.373 38.350 38.000 -0.039 0.000 1.331 280 I HN 0.301 nan 8.210 nan 0.000 0.572 281 N N 6.793 125.518 118.700 0.041 0.000 2.415 281 N HA 0.172 4.913 4.740 0.002 0.000 0.246 281 N C 0.152 175.679 175.510 0.027 0.000 1.078 281 N CA -0.600 52.462 53.050 0.020 0.000 0.942 281 N CB 0.460 38.937 38.487 -0.016 0.000 1.140 281 N HN 0.541 nan 8.380 nan 0.000 0.501 282 R N 2.080 122.597 120.500 0.027 0.000 2.423 282 R HA 0.019 4.360 4.340 0.002 0.000 0.248 282 R C -0.260 176.076 176.300 0.059 0.000 1.019 282 R CA 0.134 56.265 56.100 0.052 0.000 1.119 282 R CB -0.076 30.248 30.300 0.039 0.000 1.176 282 R HN 0.629 nan 8.270 nan 0.000 0.526 283 E N 1.344 121.559 120.200 0.026 0.000 2.167 283 E HA 0.058 4.409 4.350 0.002 0.000 0.284 283 E C -1.151 175.483 176.600 0.057 0.000 1.016 283 E CA -0.582 55.840 56.400 0.036 0.000 0.817 283 E CB 0.604 30.294 29.700 -0.016 0.000 1.080 283 E HN -0.030 nan 8.360 nan 0.000 0.397 284 F N 3.972 123.924 119.950 0.004 0.000 2.504 284 F HA 0.363 4.891 4.527 0.002 0.000 0.369 284 F C 1.139 176.946 175.800 0.011 0.000 1.082 284 F CA 1.315 59.333 58.000 0.029 0.000 1.216 284 F CB 0.759 39.782 39.000 0.039 0.000 1.108 284 F HN 0.688 nan 8.300 nan 0.000 0.554 285 G N 3.444 111.953 108.800 -0.486 0.000 2.184 285 G HA2 -0.258 3.703 3.960 0.002 0.000 0.206 285 G HA3 -0.258 3.703 3.960 0.002 0.000 0.206 285 G C 0.675 175.464 174.900 -0.184 0.000 0.995 285 G CA 0.211 45.160 45.100 -0.252 0.000 0.651 285 G HN 1.395 nan 8.290 nan 0.000 0.511 286 V N -2.580 117.169 119.914 -0.275 0.000 2.759 286 V HA 0.301 4.422 4.120 0.002 0.000 0.256 286 V C 1.179 176.966 176.094 -0.511 0.000 1.080 286 V CA 1.054 63.110 62.300 -0.407 0.000 1.101 286 V CB -0.788 30.706 31.823 -0.549 0.000 0.698 286 V HN 0.412 nan 8.190 nan 0.000 0.477 287 Y N 0.549 120.809 120.300 -0.068 0.000 2.446 287 Y HA 0.588 5.139 4.550 0.002 0.000 0.338 287 Y C -1.449 174.429 175.900 -0.037 0.000 1.055 287 Y CA -2.698 55.383 58.100 -0.030 0.000 1.101 287 Y CB 1.146 39.605 38.460 -0.000 0.000 1.221 287 Y HN -0.131 nan 8.280 nan 0.000 0.460 288 P HA -0.073 nan 4.420 nan 0.000 0.225 288 P C 0.598 177.952 177.300 0.090 0.000 1.156 288 P CA 1.117 64.267 63.100 0.084 0.000 0.787 288 P CB 0.516 32.259 31.700 0.071 0.000 0.802 289 E N 0.495 120.768 120.200 0.122 0.000 2.114 289 E HA -0.215 4.136 4.350 0.002 0.000 0.199 289 E C 1.679 178.361 176.600 0.137 0.000 1.008 289 E CA 1.674 58.154 56.400 0.132 0.000 0.810 289 E CB -0.780 29.034 29.700 0.190 0.000 0.739 289 E HN 0.249 nan 8.360 nan 0.000 0.456 290 D N 0.085 120.521 120.400 0.060 0.000 2.160 290 D HA -0.236 4.405 4.640 0.002 0.000 0.189 290 D C 1.867 178.196 176.300 0.048 0.000 1.003 290 D CA 1.595 55.519 54.000 -0.127 0.000 0.846 290 D CB -0.268 40.129 40.800 -0.671 0.000 0.949 290 D HN 0.309 nan 8.370 nan 0.000 0.446 291 E N -0.141 120.123 120.200 0.107 0.000 2.122 291 E HA -0.093 4.258 4.350 0.002 0.000 0.190 291 E C 2.028 178.786 176.600 0.263 0.000 0.977 291 E CA 0.860 57.467 56.400 0.346 0.000 0.820 291 E CB 0.143 30.058 29.700 0.359 0.000 0.770 291 E HN 0.240 nan 8.360 nan 0.000 0.462 292 S N 0.373 116.172 115.700 0.164 0.000 2.368 292 S HA -0.150 4.321 4.470 0.002 0.000 0.224 292 S C 1.619 176.278 174.600 0.099 0.000 1.029 292 S CA 1.436 59.703 58.200 0.112 0.000 0.988 292 S CB -0.618 62.627 63.200 0.075 0.000 0.838 292 S HN 0.295 nan 8.310 nan 0.000 0.462 293 N N 1.281 120.048 118.700 0.111 0.000 2.205 293 N HA 0.029 4.770 4.740 0.002 0.000 0.186 293 N C 1.724 177.338 175.510 0.173 0.000 1.015 293 N CA 1.481 54.570 53.050 0.066 0.000 0.862 293 N CB -0.327 38.171 38.487 0.018 0.000 0.986 293 N HN 0.415 nan 8.380 nan 0.000 0.429 294 L N 0.426 121.783 121.223 0.224 0.000 2.068 294 L HA 0.001 4.342 4.340 0.002 0.000 0.204 294 L C 2.312 179.195 176.870 0.021 0.000 1.076 294 L CA 0.743 55.712 54.840 0.216 0.000 0.753 294 L CB -0.348 41.919 42.059 0.346 0.000 0.910 294 L HN 0.091 nan 8.230 nan 0.000 0.439 295 R N 0.461 120.965 120.500 0.005 0.000 2.127 295 R HA -0.156 4.185 4.340 0.002 0.000 0.238 295 R C 2.370 178.629 176.300 -0.069 0.000 1.134 295 R CA 1.341 57.391 56.100 -0.084 0.000 0.975 295 R CB -0.529 29.763 30.300 -0.013 0.000 0.865 295 R HN 0.368 nan 8.270 nan 0.000 0.447 296 A N 0.858 123.671 122.820 -0.013 0.000 1.902 296 A HA -0.195 4.126 4.320 0.002 0.000 0.217 296 A C 1.942 179.494 177.584 -0.052 0.000 1.181 296 A CA 1.118 53.140 52.037 -0.025 0.000 0.623 296 A CB -0.564 18.449 19.000 0.023 0.000 0.818 296 A HN 0.349 nan 8.150 nan 0.000 0.443 297 F N 0.469 120.283 119.950 -0.227 0.000 2.084 297 F HA -0.092 4.436 4.527 0.001 0.000 0.296 297 F C 1.977 177.672 175.800 -0.176 0.000 1.111 297 F CA 1.696 59.510 58.000 -0.310 0.000 1.224 297 F CB -0.292 38.129 39.000 -0.964 0.000 0.991 297 F HN 0.134 nan 8.300 nan 0.000 0.471 298 L N 0.581 121.752 121.223 -0.087 0.000 1.989 298 L HA -0.265 4.076 4.340 0.002 0.000 0.211 298 L C 2.599 179.309 176.870 -0.267 0.000 1.071 298 L CA 2.175 56.896 54.840 -0.198 0.000 0.749 298 L CB -1.161 40.721 42.059 -0.294 0.000 0.890 298 L HN 0.332 nan 8.230 nan 0.000 0.431 299 E N -0.111 119.948 120.200 -0.235 0.000 2.204 299 E HA -0.284 4.067 4.350 0.002 0.000 0.195 299 E C 1.878 178.295 176.600 -0.306 0.000 0.990 299 E CA 1.390 57.656 56.400 -0.223 0.000 0.821 299 E CB -0.149 29.452 29.700 -0.164 0.000 0.750 299 E HN 0.421 nan 8.360 nan 0.000 0.477 300 E N 0.293 120.226 120.200 -0.445 0.000 2.060 300 E HA -0.071 4.280 4.350 0.002 0.000 0.189 300 E C 0.957 177.058 176.600 -0.832 0.000 0.974 300 E CA 1.114 57.093 56.400 -0.702 0.000 0.808 300 E CB -0.032 29.074 29.700 -0.990 0.000 0.768 300 E HN 0.484 nan 8.360 nan 0.000 0.453 301 Y N -1.499 118.462 120.300 -0.564 0.000 2.444 301 Y HA 0.428 4.979 4.550 0.001 0.000 0.252 301 Y C 0.555 176.236 175.900 -0.365 0.000 1.091 301 Y CA 0.021 57.782 58.100 -0.565 0.000 1.276 301 Y CB 0.730 38.657 38.460 -0.887 0.000 1.170 301 Y HN -0.112 nan 8.280 nan 0.000 0.517 302 M N 1.479 120.958 119.600 -0.201 0.000 3.269 302 M HA 0.246 4.727 4.480 0.002 0.000 0.340 302 M C -2.322 173.908 176.300 -0.118 0.000 1.662 302 M CA -1.093 54.177 55.300 -0.050 0.000 0.547 302 M CB 1.526 34.104 32.600 -0.038 0.000 1.449 302 M HN -0.183 nan 8.290 nan 0.000 0.459 303 P HA -0.012 nan 4.420 nan 0.000 0.223 303 P C 1.263 178.519 177.300 -0.074 0.000 1.151 303 P CA 1.121 64.154 63.100 -0.110 0.000 0.787 303 P CB 0.157 31.793 31.700 -0.107 0.000 0.788 304 G N -0.099 108.729 108.800 0.046 0.000 2.920 304 G HA2 0.094 4.055 3.960 0.002 0.000 0.208 304 G HA3 0.094 4.055 3.960 0.002 0.000 0.208 304 G C 1.377 176.223 174.900 -0.090 0.000 1.159 304 G CA 0.562 45.732 45.100 0.117 0.000 0.784 304 G HN 0.349 nan 8.290 nan 0.000 0.535 305 A N 0.053 122.569 122.820 -0.506 0.000 2.267 305 A HA 0.223 4.544 4.320 0.002 0.000 0.213 305 A C 1.312 178.682 177.584 -0.356 0.000 1.192 305 A CA -0.243 51.357 52.037 -0.730 0.000 0.851 305 A CB -0.231 18.044 19.000 -1.209 0.000 0.881 305 A HN 0.362 nan 8.150 nan 0.000 0.494 306 N N 0.912 119.451 118.700 -0.269 0.000 3.243 306 N HA 0.186 4.927 4.740 0.002 0.000 0.310 306 N C 0.554 176.021 175.510 -0.073 0.000 1.313 306 N CA 0.048 52.959 53.050 -0.232 0.000 1.204 306 N CB -0.106 38.261 38.487 -0.200 0.000 1.483 306 N HN 0.382 nan 8.380 nan 0.000 0.553 307 G N 0.202 109.017 108.800 0.025 0.000 2.532 307 G HA2 0.062 4.023 3.960 0.002 0.000 0.291 307 G HA3 0.062 4.023 3.960 0.002 0.000 0.291 307 G C -0.467 174.549 174.900 0.195 0.000 1.349 307 G CA -0.508 44.648 45.100 0.093 0.000 1.038 307 G HN 0.477 nan 8.290 nan 0.000 0.518 308 E N -1.070 119.207 120.200 0.128 0.000 2.502 308 E HA -0.007 4.344 4.350 0.002 0.000 0.261 308 E C -0.191 176.475 176.600 0.110 0.000 0.974 308 E CA -0.416 56.051 56.400 0.111 0.000 0.936 308 E CB 0.398 30.129 29.700 0.053 0.000 0.926 308 E HN 0.263 nan 8.360 nan 0.000 0.459 309 L N 5.238 126.493 121.223 0.054 0.000 2.433 309 L HA 0.043 4.384 4.340 0.002 0.000 0.275 309 L C 0.553 177.318 176.870 -0.175 0.000 1.128 309 L CA 0.719 55.449 54.840 -0.184 0.000 0.875 309 L CB 0.514 42.493 42.059 -0.133 0.000 1.171 309 L HN 0.571 nan 8.230 nan 0.000 0.463 310 K N 4.299 124.564 120.400 -0.224 0.000 2.262 310 K HA 0.184 4.505 4.320 0.002 0.000 0.200 310 K C 0.274 176.723 176.600 -0.252 0.000 1.049 310 K CA 0.238 56.426 56.287 -0.165 0.000 0.979 310 K CB 0.384 32.828 32.500 -0.094 0.000 0.773 310 K HN 0.593 nan 8.250 nan 0.000 0.474 311 R N -1.022 119.257 120.500 -0.367 0.000 3.197 311 R HA 0.199 4.540 4.340 0.002 0.000 0.261 311 R C -1.853 174.086 176.300 -0.601 0.000 1.015 311 R CA -0.386 55.415 56.100 -0.498 0.000 0.949 311 R CB 1.343 31.216 30.300 -0.711 0.000 1.256 311 R HN 0.208 nan 8.270 nan 0.000 0.514 312 G N 0.867 109.247 108.800 -0.699 0.000 2.612 312 G HA2 0.779 4.740 3.960 0.002 0.000 0.298 312 G HA3 0.779 4.740 3.960 0.002 0.000 0.298 312 G C -1.630 173.144 174.900 -0.210 0.000 1.336 312 G CA -0.175 44.377 45.100 -0.914 0.000 0.953 312 G HN 0.627 nan 8.290 nan 0.000 0.482 313 A N 0.090 123.001 122.820 0.151 0.000 2.384 313 A HA 0.859 5.180 4.320 0.002 0.000 0.312 313 A C -1.070 176.707 177.584 0.323 0.000 1.113 313 A CA -0.676 51.504 52.037 0.238 0.000 0.779 313 A CB 2.130 21.277 19.000 0.245 0.000 1.307 313 A HN 1.169 nan 8.150 nan 0.000 0.436 314 V N 0.595 120.687 119.914 0.296 0.000 2.444 314 V HA 0.531 4.652 4.120 0.002 0.000 0.294 314 V C -0.307 175.915 176.094 0.212 0.000 1.022 314 V CA -0.421 62.016 62.300 0.228 0.000 0.850 314 V CB 0.834 32.769 31.823 0.186 0.000 0.992 314 V HN 1.174 nan 8.190 nan 0.000 0.426 315 C N 6.168 125.507 119.300 0.066 0.000 3.161 315 C HA 0.842 5.303 4.460 0.002 0.000 0.330 315 C C -0.748 174.253 174.990 0.017 0.000 1.396 315 C CA -0.613 58.406 59.018 0.001 0.000 1.536 315 C CB 2.094 29.698 27.740 -0.228 0.000 1.978 315 C HN 0.880 nan 8.230 nan 0.000 0.454 316 M N 2.802 122.443 119.600 0.069 0.000 2.395 316 M HA 0.494 4.975 4.480 0.002 0.000 0.307 316 M C -1.556 174.901 176.300 0.261 0.000 1.091 316 M CA -0.366 54.981 55.300 0.078 0.000 0.919 316 M CB 1.881 34.506 32.600 0.042 0.000 1.662 316 M HN 0.602 nan 8.290 nan 0.000 0.440 317 Y N 0.414 120.750 120.300 0.060 0.000 2.488 317 Y HA 0.613 5.163 4.550 0.002 0.000 0.325 317 Y C 0.312 176.290 175.900 0.130 0.000 1.204 317 Y CA -1.572 56.579 58.100 0.086 0.000 1.229 317 Y CB 1.756 40.230 38.460 0.023 0.000 1.274 317 Y HN 0.467 nan 8.280 nan 0.000 0.493 318 T N 2.679 117.418 114.554 0.308 0.000 3.008 318 T HA 0.314 4.665 4.350 0.002 0.000 0.328 318 T C -0.515 174.307 174.700 0.204 0.000 1.020 318 T CA -0.947 61.284 62.100 0.219 0.000 1.043 318 T CB 0.310 69.275 68.868 0.162 0.000 1.010 318 T HN 0.301 nan 8.240 nan 0.000 0.466 319 K N 2.472 123.021 120.400 0.248 0.000 2.174 319 K HA 0.539 4.860 4.320 0.002 0.000 0.275 319 K C 0.919 177.598 176.600 0.131 0.000 1.015 319 K CA -0.687 55.714 56.287 0.190 0.000 0.933 319 K CB 0.923 33.559 32.500 0.227 0.000 1.025 319 K HN 0.621 nan 8.250 nan 0.000 0.463 320 T N -0.913 113.700 114.554 0.098 0.000 2.847 320 T HA 0.216 4.567 4.350 0.002 0.000 0.279 320 T C 1.505 176.241 174.700 0.060 0.000 0.984 320 T CA -0.803 61.340 62.100 0.071 0.000 0.988 320 T CB 0.520 69.431 68.868 0.071 0.000 1.040 320 T HN 0.445 nan 8.240 nan 0.000 0.528 321 L N 0.580 121.830 121.223 0.046 0.000 2.191 321 L HA 0.002 4.343 4.340 0.002 0.000 0.212 321 L C 1.946 178.823 176.870 0.011 0.000 1.103 321 L CA 1.296 56.155 54.840 0.032 0.000 0.769 321 L CB -0.672 41.403 42.059 0.028 0.000 0.908 321 L HN 0.788 nan 8.230 nan 0.000 0.438 322 D N -1.437 118.970 120.400 0.013 0.000 2.349 322 D HA -0.064 4.577 4.640 0.002 0.000 0.214 322 D C 0.615 176.804 176.300 -0.184 0.000 1.063 322 D CA -0.089 53.887 54.000 -0.039 0.000 0.847 322 D CB -0.091 40.743 40.800 0.057 0.000 0.933 322 D HN 0.287 nan 8.370 nan 0.000 0.513 323 E N -0.714 119.443 120.200 -0.072 0.000 3.370 323 E HA -0.218 4.133 4.350 0.002 0.000 0.291 323 E C -0.355 176.260 176.600 0.025 0.000 0.916 323 E CA 0.755 57.138 56.400 -0.029 0.000 0.981 323 E CB -1.265 28.384 29.700 -0.085 0.000 1.498 323 E HN 0.573 nan 8.360 nan 0.000 0.452 324 H N -0.536 118.659 119.070 0.207 0.000 2.482 324 H HA 0.263 4.820 4.556 0.002 0.000 0.344 324 H C 0.822 176.276 175.328 0.210 0.000 1.151 324 H CA -0.292 55.885 56.048 0.216 0.000 1.300 324 H CB 0.341 30.205 29.762 0.170 0.000 1.494 324 H HN -0.135 nan 8.280 nan 0.000 0.542 325 F N 0.580 120.631 119.950 0.167 0.000 2.426 325 F HA 0.209 4.737 4.527 0.002 0.000 0.309 325 F C 1.011 176.677 175.800 -0.224 0.000 1.246 325 F CA -0.566 57.195 58.000 -0.398 0.000 1.229 325 F CB 0.005 38.399 39.000 -1.010 0.000 1.255 325 F HN 0.254 nan 8.300 nan 0.000 0.558 326 I N 2.345 122.783 120.570 -0.221 0.000 2.410 326 I HA 0.368 4.539 4.170 0.002 0.000 0.286 326 I C -0.879 175.153 176.117 -0.141 0.000 1.009 326 I CA -0.099 61.144 61.300 -0.095 0.000 1.111 326 I CB 1.195 39.133 38.000 -0.103 0.000 1.262 326 I HN 0.286 nan 8.210 nan 0.000 0.443 327 I N 5.960 126.521 120.570 -0.014 0.000 2.531 327 I HA 0.452 4.623 4.170 0.002 0.000 0.283 327 I C -1.279 174.853 176.117 0.025 0.000 1.083 327 I CA -0.244 61.048 61.300 -0.013 0.000 1.071 327 I CB 1.593 39.570 38.000 -0.039 0.000 1.210 327 I HN 0.481 nan 8.210 nan 0.000 0.450 328 D N 4.747 125.149 120.400 0.003 0.000 2.742 328 D HA 0.378 5.019 4.640 0.002 0.000 0.262 328 D C -1.044 175.258 176.300 0.002 0.000 1.240 328 D CA -0.437 53.562 54.000 -0.002 0.000 0.752 328 D CB 1.927 42.720 40.800 -0.011 0.000 1.290 328 D HN 0.206 nan 8.370 nan 0.000 0.420 329 L N 1.595 122.823 121.223 0.009 0.000 2.467 329 L HA 0.171 4.512 4.340 0.002 0.000 0.270 329 L C 1.083 177.989 176.870 0.060 0.000 1.205 329 L CA -0.363 54.501 54.840 0.040 0.000 0.828 329 L CB 0.295 42.379 42.059 0.040 0.000 1.101 329 L HN 0.410 nan 8.230 nan 0.000 0.479 330 H N 3.992 123.066 119.070 0.007 0.000 2.964 330 H HA 0.019 4.577 4.556 0.002 0.000 0.328 330 H C -1.724 173.597 175.328 -0.012 0.000 1.030 330 H CA -1.411 54.645 56.048 0.013 0.000 1.445 330 H CB 1.442 31.247 29.762 0.071 0.000 1.449 330 H HN 0.323 nan 8.280 nan 0.000 0.581 331 P HA -0.109 nan 4.420 nan 0.000 0.219 331 P C 0.345 177.674 177.300 0.049 0.000 1.146 331 P CA 1.348 64.456 63.100 0.013 0.000 0.808 331 P CB 0.295 31.959 31.700 -0.060 0.000 0.779 332 E N -2.040 118.247 120.200 0.144 0.000 2.476 332 E HA 0.045 4.396 4.350 0.002 0.000 0.199 332 E C 0.090 176.351 176.600 -0.564 0.000 1.021 332 E CA 0.085 56.349 56.400 -0.227 0.000 0.907 332 E CB 0.015 29.481 29.700 -0.389 0.000 0.974 332 E HN 0.454 nan 8.360 nan 0.000 0.489 333 H N 0.287 119.386 119.070 0.048 0.000 3.078 333 H HA 0.118 4.675 4.556 0.002 0.000 0.319 333 H C 0.428 175.761 175.328 0.009 0.000 0.995 333 H CA -0.365 55.647 56.048 -0.060 0.000 1.417 333 H CB 1.727 31.341 29.762 -0.247 0.000 1.598 333 H HN 0.031 nan 8.280 nan 0.000 0.515 334 S N 1.714 117.476 115.700 0.105 0.000 2.555 334 S HA -0.151 4.320 4.470 0.002 0.000 0.230 334 S C 1.118 175.753 174.600 0.058 0.000 0.978 334 S CA 0.558 58.800 58.200 0.069 0.000 0.934 334 S CB -0.144 63.080 63.200 0.041 0.000 0.766 334 S HN 0.620 nan 8.310 nan 0.000 0.533 335 N N 0.997 119.734 118.700 0.063 0.000 2.268 335 N HA 0.110 4.851 4.740 0.002 0.000 0.204 335 N C -0.439 175.082 175.510 0.018 0.000 1.124 335 N CA -0.184 52.886 53.050 0.034 0.000 0.838 335 N CB 0.126 38.629 38.487 0.026 0.000 0.994 335 N HN 0.323 nan 8.380 nan 0.000 0.489 336 V N 0.807 120.743 119.914 0.038 0.000 2.531 336 V HA 0.429 4.550 4.120 0.002 0.000 0.301 336 V C -0.531 175.599 176.094 0.061 0.000 1.034 336 V CA -0.925 61.390 62.300 0.024 0.000 0.865 336 V CB 2.023 33.855 31.823 0.015 0.000 0.995 336 V HN -0.090 nan 8.190 nan 0.000 0.424 337 V N 5.703 125.634 119.914 0.027 0.000 2.495 337 V HA 0.563 4.684 4.120 0.002 0.000 0.298 337 V C -0.432 175.672 176.094 0.017 0.000 1.031 337 V CA -0.579 61.736 62.300 0.025 0.000 0.871 337 V CB 2.009 33.838 31.823 0.010 0.000 0.988 337 V HN 0.594 nan 8.190 nan 0.000 0.432 338 I N 3.625 124.204 120.570 0.015 0.000 2.433 338 I HA 0.735 4.906 4.170 0.002 0.000 0.292 338 I C 0.193 176.322 176.117 0.018 0.000 1.001 338 I CA -0.542 60.762 61.300 0.007 0.000 1.119 338 I CB 1.649 39.637 38.000 -0.021 0.000 1.289 338 I HN 0.725 nan 8.210 nan 0.000 0.438 339 A N 5.297 128.153 122.820 0.060 0.000 2.340 339 A HA 0.912 5.233 4.320 0.002 0.000 0.297 339 A C -0.462 177.240 177.584 0.196 0.000 1.195 339 A CA -0.328 51.793 52.037 0.141 0.000 0.769 339 A CB 1.213 20.342 19.000 0.215 0.000 1.163 339 A HN 0.921 nan 8.150 nan 0.000 0.472 340 A N 0.944 123.724 122.820 -0.067 0.000 2.602 340 A HA 0.840 5.161 4.320 0.002 0.000 0.290 340 A C 0.628 178.005 177.584 -0.345 0.000 1.114 340 A CA -0.026 51.982 52.037 -0.047 0.000 0.683 340 A CB 0.418 19.417 19.000 -0.001 0.000 1.281 340 A HN 2.602 nan 8.150 nan 0.000 0.416 341 G N -1.182 107.549 108.800 -0.114 0.000 2.246 341 G HA2 -0.202 3.759 3.960 0.002 0.000 0.273 341 G HA3 -0.202 3.759 3.960 0.002 0.000 0.273 341 G C 0.145 174.947 174.900 -0.164 0.000 1.055 341 G CA 0.680 45.719 45.100 -0.101 0.000 0.851 341 G HN 0.973 nan 8.290 nan 0.000 0.500 342 F N 0.998 120.911 119.950 -0.062 0.000 2.802 342 F HA 0.209 4.737 4.527 0.002 0.000 0.300 342 F C 1.983 177.761 175.800 -0.038 0.000 1.168 342 F CA 1.001 58.816 58.000 -0.308 0.000 1.433 342 F CB 0.220 38.900 39.000 -0.533 0.000 1.115 342 F HN 0.388 nan 8.300 nan 0.000 0.582 343 S N -0.127 115.677 115.700 0.173 0.000 3.587 343 S HA -0.189 4.282 4.470 0.002 0.000 0.337 343 S C 1.489 176.106 174.600 0.027 0.000 1.119 343 S CA 0.571 58.881 58.200 0.182 0.000 0.976 343 S CB -2.024 61.346 63.200 0.283 0.000 0.922 343 S HN 1.055 nan 8.310 nan 0.000 0.503 344 G N 0.678 109.301 108.800 -0.295 0.000 2.162 344 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 344 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 344 G C -0.080 174.655 174.900 -0.275 0.000 0.976 344 G CA 1.024 45.465 45.100 -1.099 0.000 0.655 344 G HN 1.716 nan 8.290 nan 0.000 0.533 345 H N -4.118 114.959 119.070 0.011 0.000 3.109 345 H HA 0.500 5.058 4.556 0.002 0.000 0.248 345 H C 1.651 177.277 175.328 0.496 0.000 1.177 345 H CA 0.524 56.716 56.048 0.240 0.000 0.977 345 H CB 0.108 30.070 29.762 0.335 0.000 2.165 345 H HN 0.311 nan 8.280 nan 0.000 0.693 346 G N 0.162 109.033 108.800 0.119 0.000 2.623 346 G HA2 -0.161 3.800 3.960 0.002 0.000 0.214 346 G HA3 -0.161 3.800 3.960 0.002 0.000 0.214 346 G C 1.010 175.909 174.900 -0.001 0.000 1.138 346 G CA 0.198 45.270 45.100 -0.047 0.000 0.794 346 G HN 0.399 nan 8.290 nan 0.000 0.535 347 F N 2.505 122.441 119.950 -0.024 0.000 2.234 347 F HA -0.028 4.500 4.527 0.002 0.000 0.299 347 F C 2.747 178.591 175.800 0.074 0.000 1.087 347 F CA 1.734 59.719 58.000 -0.026 0.000 1.340 347 F CB 0.151 39.120 39.000 -0.051 0.000 1.031 347 F HN 0.244 nan 8.300 nan 0.000 0.500 348 K N -0.824 119.597 120.400 0.035 0.000 2.211 348 K HA -0.158 4.163 4.320 0.002 0.000 0.203 348 K C 1.297 177.866 176.600 -0.052 0.000 1.050 348 K CA 1.723 57.995 56.287 -0.025 0.000 0.945 348 K CB -0.904 31.406 32.500 -0.316 0.000 0.732 348 K HN 0.288 nan 8.250 nan 0.000 0.451 349 F N 2.232 122.219 119.950 0.061 0.000 2.765 349 F HA 0.126 4.654 4.527 0.002 0.000 0.302 349 F C 2.122 177.800 175.800 -0.203 0.000 1.111 349 F CA 0.177 58.158 58.000 -0.032 0.000 1.359 349 F CB 0.211 39.248 39.000 0.062 0.000 1.097 349 F HN 0.122 nan 8.300 nan 0.000 0.577 350 S N -0.621 114.996 115.700 -0.138 0.000 2.423 350 S HA -0.184 4.287 4.470 0.002 0.000 0.231 350 S C 2.197 176.594 174.600 -0.338 0.000 1.014 350 S CA 1.107 59.110 58.200 -0.329 0.000 0.965 350 S CB -0.898 61.947 63.200 -0.592 0.000 0.785 350 S HN 0.406 nan 8.310 nan 0.000 0.495 351 S N 2.129 117.460 115.700 -0.616 0.000 2.355 351 S HA 0.076 4.547 4.470 0.002 0.000 0.222 351 S C 2.129 176.473 174.600 -0.427 0.000 1.031 351 S CA 0.871 58.621 58.200 -0.750 0.000 0.993 351 S CB -1.532 60.749 63.200 -1.532 0.000 0.859 351 S HN 0.628 nan 8.310 nan 0.000 0.453 352 G N 1.099 109.701 108.800 -0.329 0.000 2.422 352 G HA2 -0.043 3.918 3.960 0.002 0.000 0.218 352 G HA3 -0.043 3.918 3.960 0.002 0.000 0.218 352 G C 1.399 176.247 174.900 -0.087 0.000 1.140 352 G CA 0.806 45.811 45.100 -0.159 0.000 0.775 352 G HN 0.463 nan 8.290 nan 0.000 0.545 353 V N 1.418 121.274 119.914 -0.096 0.000 2.427 353 V HA -0.022 4.099 4.120 0.002 0.000 0.248 353 V C 3.087 179.116 176.094 -0.107 0.000 1.051 353 V CA 1.792 64.046 62.300 -0.077 0.000 1.048 353 V CB -0.742 31.002 31.823 -0.132 0.000 0.666 353 V HN 0.417 nan 8.190 nan 0.000 0.456 354 G N -0.576 108.119 108.800 -0.175 0.000 2.422 354 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 354 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 354 G C 1.501 176.319 174.900 -0.136 0.000 1.146 354 G CA 0.979 45.969 45.100 -0.183 0.000 0.769 354 G HN 0.574 nan 8.290 nan 0.000 0.547 355 E N -0.070 120.057 120.200 -0.122 0.000 2.031 355 E HA -0.119 4.232 4.350 0.002 0.000 0.193 355 E C 2.648 179.232 176.600 -0.026 0.000 0.994 355 E CA 1.266 57.618 56.400 -0.079 0.000 0.800 355 E CB -0.139 29.512 29.700 -0.080 0.000 0.752 355 E HN 0.218 nan 8.360 nan 0.000 0.447 356 V N 1.376 121.298 119.914 0.013 0.000 2.332 356 V HA -0.281 3.840 4.120 0.002 0.000 0.248 356 V C 2.468 178.565 176.094 0.005 0.000 1.055 356 V CA 1.613 63.947 62.300 0.055 0.000 1.038 356 V CB -0.470 31.409 31.823 0.094 0.000 0.651 356 V HN 0.346 nan 8.190 nan 0.000 0.450 357 L N -0.108 121.103 121.223 -0.020 0.000 2.017 357 L HA -0.181 4.160 4.340 0.002 0.000 0.208 357 L C 2.717 179.569 176.870 -0.031 0.000 1.073 357 L CA 1.953 56.778 54.840 -0.025 0.000 0.745 357 L CB -0.737 41.298 42.059 -0.039 0.000 0.894 357 L HN 0.408 nan 8.230 nan 0.000 0.432 358 S N -0.666 115.006 115.700 -0.048 0.000 2.382 358 S HA -0.225 4.247 4.470 0.002 0.000 0.228 358 S C 1.954 176.533 174.600 -0.035 0.000 1.027 358 S CA 1.361 59.529 58.200 -0.053 0.000 0.991 358 S CB -0.054 63.099 63.200 -0.078 0.000 0.823 358 S HN 0.446 nan 8.310 nan 0.000 0.469 359 Q N 0.217 120.004 119.800 -0.022 0.000 2.079 359 Q HA 0.013 4.354 4.340 0.002 0.000 0.200 359 Q C 2.307 178.303 176.000 -0.008 0.000 0.974 359 Q CA 1.532 57.329 55.803 -0.009 0.000 0.840 359 Q CB -0.280 28.464 28.738 0.010 0.000 0.898 359 Q HN 0.512 nan 8.270 nan 0.000 0.430 360 L N 0.207 121.425 121.223 -0.008 0.000 2.017 360 L HA -0.200 4.141 4.340 0.002 0.000 0.208 360 L C 2.560 179.428 176.870 -0.004 0.000 1.073 360 L CA 1.059 55.895 54.840 -0.007 0.000 0.745 360 L CB -0.672 41.383 42.059 -0.006 0.000 0.894 360 L HN 0.224 nan 8.230 nan 0.000 0.432 361 A N 0.020 122.836 122.820 -0.007 0.000 1.908 361 A HA -0.181 4.140 4.320 0.002 0.000 0.218 361 A C 2.205 179.787 177.584 -0.004 0.000 1.181 361 A CA 1.707 53.740 52.037 -0.006 0.000 0.627 361 A CB -0.668 18.323 19.000 -0.015 0.000 0.818 361 A HN 0.406 nan 8.150 nan 0.000 0.445 362 L N -1.183 120.035 121.223 -0.009 0.000 2.307 362 L HA 0.001 4.342 4.340 0.002 0.000 0.211 362 L C 2.295 179.164 176.870 -0.002 0.000 1.099 362 L CA 1.537 56.373 54.840 -0.007 0.000 0.816 362 L CB -0.078 41.973 42.059 -0.014 0.000 0.952 362 L HN 0.654 nan 8.230 nan 0.000 0.455 363 T N -5.863 108.689 114.554 -0.003 0.000 3.016 363 T HA 0.248 4.599 4.350 0.002 0.000 0.271 363 T C 1.396 176.096 174.700 0.000 0.000 0.968 363 T CA 0.484 62.584 62.100 -0.001 0.000 0.891 363 T CB 0.972 69.838 68.868 -0.002 0.000 1.149 363 T HN 0.284 nan 8.240 nan 0.000 0.524 364 G N 1.269 110.070 108.800 0.001 0.000 2.175 364 G HA2 -0.275 3.686 3.960 0.002 0.000 0.265 364 G HA3 -0.275 3.686 3.960 0.002 0.000 0.265 364 G C -0.064 174.833 174.900 -0.006 0.000 0.979 364 G CA 0.848 45.949 45.100 0.001 0.000 0.663 364 G HN 0.802 nan 8.290 nan 0.000 0.533 365 K N -1.355 119.040 120.400 -0.009 0.000 2.509 365 K HA 0.725 5.046 4.320 0.002 0.000 0.266 365 K C -0.666 175.926 176.600 -0.014 0.000 0.987 365 K CA -0.146 56.132 56.287 -0.016 0.000 0.868 365 K CB 2.145 34.638 32.500 -0.011 0.000 1.421 365 K HN 0.123 nan 8.250 nan 0.000 0.444 366 T N -0.599 113.939 114.554 -0.026 0.000 2.901 366 T HA 0.238 4.589 4.350 0.002 0.000 0.293 366 T C 0.112 174.842 174.700 0.050 0.000 1.084 366 T CA -0.431 61.671 62.100 0.002 0.000 1.008 366 T CB 1.530 70.374 68.868 -0.040 0.000 1.170 366 T HN 0.620 nan 8.240 nan 0.000 0.509 367 E N 0.325 120.636 120.200 0.185 0.000 2.204 367 E HA -0.040 4.311 4.350 0.002 0.000 0.194 367 E C 0.333 177.065 176.600 0.220 0.000 0.989 367 E CA 0.850 57.355 56.400 0.174 0.000 0.824 367 E CB 0.030 29.805 29.700 0.125 0.000 0.756 367 E HN 0.603 nan 8.360 nan 0.000 0.477 368 H N -1.624 117.435 119.070 -0.018 0.000 2.737 368 H HA 0.190 4.747 4.556 0.002 0.000 0.358 368 H C 0.340 175.648 175.328 -0.033 0.000 1.187 368 H CA -0.880 55.153 56.048 -0.024 0.000 1.221 368 H CB 0.776 30.525 29.762 -0.021 0.000 1.799 368 H HN -0.205 nan 8.280 nan 0.000 0.568 369 D N 0.594 120.959 120.400 -0.058 0.000 2.104 369 D HA -0.192 4.449 4.640 0.002 0.000 0.194 369 D C 1.655 177.822 176.300 -0.222 0.000 0.994 369 D CA 2.799 56.717 54.000 -0.137 0.000 0.830 369 D CB -0.289 40.451 40.800 -0.100 0.000 0.959 369 D HN 0.749 nan 8.370 nan 0.000 0.452 370 I N -2.433 117.969 120.570 -0.281 0.000 5.742 370 I HA -0.380 3.791 4.170 0.002 0.000 0.228 370 I C 1.098 177.055 176.117 -0.266 0.000 1.807 370 I CA 1.110 62.256 61.300 -0.257 0.000 1.937 370 I CB -2.678 35.245 38.000 -0.129 0.000 3.356 370 I HN 0.148 nan 8.210 nan 0.000 0.226 371 S N 2.070 117.606 115.700 -0.274 0.000 2.423 371 S HA -0.085 4.387 4.470 0.002 0.000 0.231 371 S C 1.778 176.190 174.600 -0.314 0.000 1.014 371 S CA 0.998 59.061 58.200 -0.229 0.000 0.965 371 S CB -0.606 62.490 63.200 -0.173 0.000 0.785 371 S HN 0.939 nan 8.310 nan 0.000 0.495 372 I N -2.676 117.567 120.570 -0.545 0.000 2.756 372 I HA 0.143 4.314 4.170 0.002 0.000 0.262 372 I C 0.942 176.698 176.117 -0.602 0.000 1.225 372 I CA 0.913 61.819 61.300 -0.656 0.000 1.472 372 I CB -0.533 36.938 38.000 -0.883 0.000 1.094 372 I HN 0.072 nan 8.210 nan 0.000 0.454 373 F N 1.150 120.963 119.950 -0.229 0.000 2.660 373 F HA 0.328 4.856 4.527 0.002 0.000 0.302 373 F C 1.484 177.217 175.800 -0.113 0.000 1.103 373 F CA -0.864 57.038 58.000 -0.163 0.000 1.340 373 F CB -1.003 37.904 39.000 -0.154 0.000 1.048 373 F HN -0.033 nan 8.300 nan 0.000 0.551 374 S N 1.270 116.968 115.700 -0.003 0.000 2.537 374 S HA 0.040 4.511 4.470 0.002 0.000 0.286 374 S C 1.486 176.080 174.600 -0.011 0.000 1.299 374 S CA -0.333 57.853 58.200 -0.022 0.000 1.067 374 S CB 0.192 63.357 63.200 -0.058 0.000 0.864 374 S HN 0.432 nan 8.310 nan 0.000 0.494 375 I N 4.372 124.928 120.570 -0.023 0.000 3.334 375 I HA -0.042 4.129 4.170 0.002 0.000 0.282 375 I C 0.745 176.835 176.117 -0.045 0.000 1.313 375 I CA 0.832 62.109 61.300 -0.039 0.000 1.396 375 I CB -0.173 37.787 38.000 -0.067 0.000 1.054 375 I HN 0.695 nan 8.210 nan 0.000 0.495 376 N N 0.447 119.122 118.700 -0.041 0.000 2.203 376 N HA 0.058 4.799 4.740 0.002 0.000 0.207 376 N C 0.077 175.568 175.510 -0.032 0.000 1.130 376 N CA -0.377 52.650 53.050 -0.039 0.000 0.861 376 N CB 0.261 38.724 38.487 -0.040 0.000 1.005 376 N HN 0.293 nan 8.380 nan 0.000 0.507 377 R N 1.527 122.011 120.500 -0.028 0.000 2.543 377 R HA 0.180 4.521 4.340 0.002 0.000 0.277 377 R C -1.788 174.505 176.300 -0.011 0.000 1.074 377 R CA -0.963 55.123 56.100 -0.023 0.000 1.076 377 R CB 0.182 30.468 30.300 -0.024 0.000 0.993 377 R HN -0.054 nan 8.270 nan 0.000 0.459 378 P HA -0.084 nan 4.420 nan 0.000 0.222 378 P C 0.873 178.177 177.300 0.007 0.000 1.153 378 P CA 1.216 64.314 63.100 -0.003 0.000 0.798 378 P CB 0.097 31.794 31.700 -0.005 0.000 0.796 379 A N -0.461 122.368 122.820 0.016 0.000 2.209 379 A HA -0.042 4.279 4.320 0.002 0.000 0.212 379 A C 1.994 179.597 177.584 0.030 0.000 1.158 379 A CA 0.517 52.570 52.037 0.027 0.000 0.742 379 A CB -1.229 17.798 19.000 0.045 0.000 0.790 379 A HN 0.063 nan 8.150 nan 0.000 0.472 380 L N -1.720 119.519 121.223 0.026 0.000 2.217 380 L HA 0.086 4.427 4.340 0.002 0.000 0.211 380 L C 0.472 177.351 176.870 0.015 0.000 1.107 380 L CA 1.317 56.172 54.840 0.024 0.000 0.783 380 L CB -0.608 41.460 42.059 0.014 0.000 0.919 380 L HN 0.381 nan 8.230 nan 0.000 0.442 381 K N 0.000 120.406 120.400 0.010 0.000 2.780 381 K HA 0.000 4.321 4.320 0.002 0.000 0.191 381 K CA 0.000 56.290 56.287 0.005 0.000 0.838 381 K CB 0.000 32.505 32.500 0.008 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543