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 1l9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 2 T N 2.520 117.091 114.554 0.028 0.000 2.758 2 T HA 0.532 4.882 4.350 0.001 0.000 0.285 2 T C -0.875 173.873 174.700 0.080 0.000 0.981 2 T CA -0.179 61.943 62.100 0.036 0.000 0.965 2 T CB 1.118 70.061 68.868 0.123 0.000 0.927 2 T HN 0.272 nan 8.240 nan 0.000 0.448 3 H N 1.853 120.830 119.070 -0.155 0.000 2.472 3 H HA 0.657 5.213 4.556 0.001 0.000 0.335 3 H C -1.169 173.964 175.328 -0.325 0.000 1.136 3 H CA -0.576 55.412 56.048 -0.099 0.000 1.264 3 H CB 0.476 30.201 29.762 -0.062 0.000 1.486 3 H HN 0.477 nan 8.280 nan 0.000 0.517 4 F N 1.131 120.843 119.950 -0.398 0.000 2.620 4 F HA 0.173 4.701 4.527 0.001 0.000 0.320 4 F C 0.987 176.591 175.800 -0.326 0.000 1.069 4 F CA -0.752 57.107 58.000 -0.235 0.000 0.953 4 F CB 1.816 40.729 39.000 -0.145 0.000 1.322 4 F HN 0.543 nan 8.300 nan 0.000 0.479 5 D N 0.230 120.671 120.400 0.068 0.000 2.103 5 D HA 0.048 4.688 4.640 0.001 0.000 0.199 5 D C -0.041 176.263 176.300 0.007 0.000 0.978 5 D CA 1.616 55.630 54.000 0.024 0.000 0.829 5 D CB 0.307 41.135 40.800 0.045 0.000 0.981 5 D HN 0.024 nan 8.370 nan 0.000 0.464 6 V N 0.856 120.785 119.914 0.025 0.000 2.841 6 V HA 0.387 4.508 4.120 0.001 0.000 0.310 6 V C -0.377 175.678 176.094 -0.065 0.000 1.090 6 V CA -0.760 61.530 62.300 -0.017 0.000 0.930 6 V CB 2.952 34.760 31.823 -0.025 0.000 1.014 6 V HN -0.104 nan 8.190 nan 0.000 0.425 7 I N 3.422 123.948 120.570 -0.074 0.000 2.433 7 I HA 0.550 4.720 4.170 0.001 0.000 0.292 7 I C -0.883 175.183 176.117 -0.086 0.000 1.001 7 I CA -0.909 60.313 61.300 -0.131 0.000 1.119 7 I CB 2.238 40.186 38.000 -0.087 0.000 1.289 7 I HN 0.285 nan 8.210 nan 0.000 0.438 8 V N 7.102 126.947 119.914 -0.116 0.000 2.384 8 V HA 0.309 4.429 4.120 0.001 0.000 0.287 8 V C -0.092 175.970 176.094 -0.054 0.000 1.020 8 V CA -0.690 61.569 62.300 -0.069 0.000 0.850 8 V CB 1.821 33.596 31.823 -0.080 0.000 0.987 8 V HN 0.368 nan 8.190 nan 0.000 0.436 9 V N 4.211 124.131 119.914 0.011 0.000 2.333 9 V HA 0.793 4.914 4.120 0.001 0.000 0.274 9 V C 0.693 176.816 176.094 0.048 0.000 1.028 9 V CA 0.359 62.684 62.300 0.041 0.000 0.851 9 V CB 0.762 32.688 31.823 0.172 0.000 1.000 9 V HN 1.249 nan 8.190 nan 0.000 0.456 10 G N 4.450 113.257 108.800 0.012 0.000 2.826 10 G HA2 0.172 4.132 3.960 0.001 0.000 0.623 10 G HA3 0.172 4.132 3.960 0.001 0.000 0.623 10 G C -0.091 174.834 174.900 0.042 0.000 1.127 10 G CA -0.319 44.810 45.100 0.049 0.000 1.165 10 G HN 1.429 nan 8.290 nan 0.000 0.504 11 A N 1.477 124.315 122.820 0.029 0.000 3.260 11 A HA 0.770 5.091 4.320 0.001 0.000 0.268 11 A C 1.367 178.971 177.584 0.035 0.000 1.491 11 A CA 1.139 53.182 52.037 0.009 0.000 1.181 11 A CB -0.207 18.779 19.000 -0.023 0.000 1.137 11 A HN 1.887 nan 8.150 nan 0.000 0.642 12 G N -0.370 108.469 108.800 0.065 0.000 3.075 12 G HA2 0.358 4.318 3.960 0.001 0.000 0.156 12 G HA3 0.358 4.318 3.960 0.001 0.000 0.156 12 G C 1.211 176.099 174.900 -0.020 0.000 1.403 12 G CA 0.626 45.758 45.100 0.052 0.000 1.033 12 G HN 0.324 nan 8.290 nan 0.000 0.589 13 S N 0.116 115.847 115.700 0.053 0.000 2.359 13 S HA -0.176 4.294 4.470 0.001 0.000 0.222 13 S C 2.474 176.986 174.600 -0.146 0.000 1.038 13 S CA 1.914 60.121 58.200 0.013 0.000 1.051 13 S CB -0.299 62.946 63.200 0.074 0.000 0.944 13 S HN 0.337 nan 8.310 nan 0.000 0.433 14 M N 0.852 120.338 119.600 -0.190 0.000 2.160 14 M HA 0.122 4.603 4.480 0.001 0.000 0.264 14 M C 2.605 178.817 176.300 -0.146 0.000 1.073 14 M CA 1.415 56.573 55.300 -0.236 0.000 1.142 14 M CB -2.216 30.227 32.600 -0.261 0.000 1.358 14 M HN 0.431 nan 8.290 nan 0.000 0.422 15 G N 0.234 108.988 108.800 -0.075 0.000 2.446 15 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 15 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 15 G C 1.594 176.444 174.900 -0.084 0.000 1.168 15 G CA 1.069 46.133 45.100 -0.060 0.000 0.771 15 G HN 0.328 nan 8.290 nan 0.000 0.551 16 M N 1.287 120.844 119.600 -0.071 0.000 2.229 16 M HA 0.239 4.719 4.480 0.001 0.000 0.264 16 M C 2.639 178.836 176.300 -0.171 0.000 1.063 16 M CA 1.339 56.604 55.300 -0.058 0.000 1.114 16 M CB -0.327 32.280 32.600 0.011 0.000 1.387 16 M HN 0.240 nan 8.290 nan 0.000 0.420 17 A N -0.576 122.066 122.820 -0.298 0.000 1.898 17 A HA 0.078 4.398 4.320 0.001 0.000 0.216 17 A C 2.320 179.656 177.584 -0.412 0.000 1.181 17 A CA 1.761 53.388 52.037 -0.684 0.000 0.620 17 A CB -1.263 17.413 19.000 -0.539 0.000 0.819 17 A HN 0.563 nan 8.150 nan 0.000 0.442 18 A N -0.417 122.254 122.820 -0.247 0.000 1.930 18 A HA 0.151 4.471 4.320 0.001 0.000 0.217 18 A C 2.390 179.889 177.584 -0.141 0.000 1.175 18 A CA 1.817 53.751 52.037 -0.172 0.000 0.627 18 A CB -1.339 17.587 19.000 -0.124 0.000 0.815 18 A HN 0.706 nan 8.150 nan 0.000 0.443 19 G N -1.516 107.212 108.800 -0.120 0.000 2.422 19 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 19 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 19 G C 1.552 176.417 174.900 -0.058 0.000 1.146 19 G CA 1.285 46.335 45.100 -0.082 0.000 0.769 19 G HN 0.661 nan 8.290 nan 0.000 0.547 20 Y N 0.847 121.025 120.300 -0.203 0.000 2.163 20 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 20 Y C 3.022 178.838 175.900 -0.139 0.000 1.136 20 Y CA 2.031 60.035 58.100 -0.160 0.000 1.147 20 Y CB -0.022 38.281 38.460 -0.261 0.000 0.987 20 Y HN 0.125 nan 8.280 nan 0.000 0.509 21 Q N 0.563 120.186 119.800 -0.294 0.000 2.084 21 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 21 Q C 2.411 178.260 176.000 -0.251 0.000 0.978 21 Q CA 1.832 57.443 55.803 -0.319 0.000 0.844 21 Q CB -0.477 28.155 28.738 -0.177 0.000 0.898 21 Q HN 0.586 nan 8.270 nan 0.000 0.426 22 L N -0.086 121.031 121.223 -0.177 0.000 2.027 22 L HA -0.132 4.208 4.340 0.001 0.000 0.206 22 L C 2.503 179.300 176.870 -0.121 0.000 1.074 22 L CA 1.078 55.845 54.840 -0.122 0.000 0.745 22 L CB -0.684 41.322 42.059 -0.087 0.000 0.898 22 L HN 0.113 nan 8.230 nan 0.000 0.433 23 A N 0.028 122.770 122.820 -0.130 0.000 1.940 23 A HA -0.267 4.053 4.320 0.001 0.000 0.219 23 A C 2.347 179.850 177.584 -0.134 0.000 1.176 23 A CA 1.946 53.925 52.037 -0.098 0.000 0.631 23 A CB -0.483 18.480 19.000 -0.062 0.000 0.814 23 A HN 0.320 nan 8.150 nan 0.000 0.446 24 K N -0.483 119.765 120.400 -0.254 0.000 2.280 24 K HA -0.122 4.198 4.320 0.001 0.000 0.202 24 K C 1.561 178.071 176.600 -0.150 0.000 1.047 24 K CA 1.359 57.492 56.287 -0.256 0.000 0.942 24 K CB -0.102 32.118 32.500 -0.467 0.000 0.739 24 K HN 0.635 nan 8.250 nan 0.000 0.457 25 Q N -1.057 118.666 119.800 -0.128 0.000 2.280 25 Q HA 0.117 4.458 4.340 0.001 0.000 0.201 25 Q C 0.428 176.397 176.000 -0.051 0.000 0.890 25 Q CA 0.369 56.124 55.803 -0.080 0.000 0.947 25 Q CB 1.054 29.747 28.738 -0.075 0.000 1.081 25 Q HN 0.524 nan 8.270 nan 0.000 0.502 26 G N 0.750 109.521 108.800 -0.047 0.000 2.143 26 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 26 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 26 G C 0.152 175.046 174.900 -0.010 0.000 0.991 26 G CA 0.041 45.128 45.100 -0.023 0.000 0.689 26 G HN 0.239 nan 8.290 nan 0.000 0.522 27 V N 0.909 120.813 119.914 -0.016 0.000 2.488 27 V HA 0.284 4.404 4.120 0.001 0.000 0.277 27 V C 1.130 177.241 176.094 0.028 0.000 1.046 27 V CA -0.236 62.065 62.300 0.001 0.000 0.986 27 V CB 1.615 33.430 31.823 -0.013 0.000 0.989 27 V HN 0.387 nan 8.190 nan 0.000 0.475 28 K N 3.683 124.120 120.400 0.062 0.000 2.351 28 K HA 0.192 4.513 4.320 0.001 0.000 0.287 28 K C -0.277 176.441 176.600 0.198 0.000 1.068 28 K CA 0.107 56.475 56.287 0.135 0.000 0.998 28 K CB 0.064 32.636 32.500 0.120 0.000 0.968 28 K HN 0.839 nan 8.250 nan 0.000 0.464 29 T N 4.697 119.332 114.554 0.135 0.000 2.856 29 T HA 0.378 4.728 4.350 0.001 0.000 0.283 29 T C -1.208 173.347 174.700 -0.242 0.000 1.008 29 T CA -0.769 61.320 62.100 -0.019 0.000 0.997 29 T CB 1.285 70.119 68.868 -0.057 0.000 0.992 29 T HN 0.459 nan 8.240 nan 0.000 0.454 30 L N 3.649 124.540 121.223 -0.553 0.000 2.356 30 L HA 0.713 5.054 4.340 0.001 0.000 0.277 30 L C -1.795 174.800 176.870 -0.458 0.000 0.996 30 L CA -0.647 53.702 54.840 -0.819 0.000 0.822 30 L CB 0.971 42.059 42.059 -1.618 0.000 1.256 30 L HN 0.546 nan 8.230 nan 0.000 0.413 31 L N 5.819 126.840 121.223 -0.337 0.000 2.313 31 L HA 0.709 5.049 4.340 0.001 0.000 0.283 31 L C -0.766 175.964 176.870 -0.234 0.000 1.013 31 L CA -0.514 54.191 54.840 -0.224 0.000 0.816 31 L CB 2.018 43.991 42.059 -0.142 0.000 1.236 31 L HN 0.345 nan 8.230 nan 0.000 0.419 32 V N 1.648 121.441 119.914 -0.200 0.000 2.448 32 V HA 0.524 4.644 4.120 0.001 0.000 0.295 32 V C -0.950 175.056 176.094 -0.147 0.000 1.025 32 V CA -0.534 61.646 62.300 -0.200 0.000 0.859 32 V CB 1.893 33.587 31.823 -0.215 0.000 0.988 32 V HN 0.716 nan 8.190 nan 0.000 0.431 33 D N 2.351 122.653 120.400 -0.164 0.000 2.738 33 D HA 0.689 5.330 4.640 0.001 0.000 0.237 33 D C 0.718 176.840 176.300 -0.297 0.000 1.123 33 D CA -0.079 53.822 54.000 -0.165 0.000 0.856 33 D CB 2.406 43.163 40.800 -0.072 0.000 1.552 33 D HN 0.561 nan 8.370 nan 0.000 0.480 34 A N 2.184 124.729 122.820 -0.459 0.000 2.067 34 A HA 0.095 4.415 4.320 0.001 0.000 0.219 34 A C 0.187 177.135 177.584 -1.059 0.000 1.158 34 A CA 1.152 52.702 52.037 -0.811 0.000 0.661 34 A CB -0.336 17.962 19.000 -1.171 0.000 0.801 34 A HN 0.457 nan 8.150 nan 0.000 0.452 35 F N -2.117 117.610 119.950 -0.371 0.000 3.145 35 F HA 0.518 5.045 4.527 0.000 0.000 0.324 35 F C -0.332 175.146 175.800 -0.537 0.000 1.467 35 F CA -1.186 56.539 58.000 -0.459 0.000 1.048 35 F CB 0.336 38.906 39.000 -0.716 0.000 1.698 35 F HN -0.134 nan 8.300 nan 0.000 0.427 36 D N 0.844 121.185 120.400 -0.098 0.000 2.404 36 D HA 0.386 5.027 4.640 0.001 0.000 0.267 36 D C -2.846 173.573 176.300 0.199 0.000 1.194 36 D CA -2.316 51.641 54.000 -0.072 0.000 0.910 36 D CB 0.775 41.518 40.800 -0.095 0.000 1.090 36 D HN -0.095 nan 8.370 nan 0.000 0.511 37 P HA 0.198 nan 4.420 nan 0.000 0.268 37 P C -2.481 174.850 177.300 0.050 0.000 1.204 37 P CA -0.987 62.224 63.100 0.186 0.000 0.768 37 P CB 0.200 31.949 31.700 0.082 0.000 0.842 38 P HA 0.197 nan 4.420 nan 0.000 0.284 38 P C -0.935 176.477 177.300 0.187 0.000 1.253 38 P CA 0.006 63.127 63.100 0.036 0.000 0.800 38 P CB 0.746 32.426 31.700 -0.034 0.000 0.961 39 H N -1.591 117.704 119.070 0.375 0.000 2.949 39 H HA 0.613 5.170 4.556 0.000 0.000 0.310 39 H C 0.430 175.660 175.328 -0.164 0.000 1.405 39 H CA -0.662 55.419 56.048 0.055 0.000 1.253 39 H CB 0.187 29.946 29.762 -0.006 0.000 1.932 39 H HN 0.274 nan 8.280 nan 0.000 0.602 40 T N -3.068 111.393 114.554 -0.155 0.000 3.174 40 T HA 0.248 4.598 4.350 0.001 0.000 0.269 40 T C -0.030 174.290 174.700 -0.633 0.000 1.017 40 T CA -0.156 61.524 62.100 -0.699 0.000 0.899 40 T CB -1.003 67.557 68.868 -0.513 0.000 1.077 40 T HN 0.657 nan 8.240 nan 0.000 0.552 41 N N 0.188 118.803 118.700 -0.142 0.000 2.254 41 N HA 0.316 5.057 4.740 0.001 0.000 0.190 41 N C 1.282 176.964 175.510 0.286 0.000 1.107 41 N CA -0.101 52.889 53.050 -0.100 0.000 0.869 41 N CB 0.547 38.619 38.487 -0.692 0.000 0.983 41 N HN 0.499 nan 8.380 nan 0.000 0.487 42 G N -0.347 108.617 108.800 0.273 0.000 3.271 42 G HA2 0.205 4.165 3.960 0.001 0.000 0.174 42 G HA3 0.205 4.165 3.960 0.001 0.000 0.174 42 G C 0.190 175.213 174.900 0.205 0.000 1.385 42 G CA -0.255 45.055 45.100 0.350 0.000 0.979 42 G HN 0.072 nan 8.290 nan 0.000 0.610 43 S N -0.101 115.667 115.700 0.113 0.000 2.730 43 S HA 0.170 4.641 4.470 0.001 0.000 0.244 43 S C 0.840 175.478 174.600 0.064 0.000 1.022 43 S CA -0.273 58.000 58.200 0.123 0.000 1.014 43 S CB -0.087 63.229 63.200 0.194 0.000 0.963 43 S HN 0.733 nan 8.310 nan 0.000 0.540 44 H N 0.454 119.596 119.070 0.119 0.000 2.755 44 H HA 0.254 4.811 4.556 0.000 0.000 0.273 44 H C 0.433 175.696 175.328 -0.107 0.000 1.055 44 H CA -0.379 55.652 56.048 -0.028 0.000 1.191 44 H CB -0.094 29.692 29.762 0.042 0.000 1.536 44 H HN 0.489 nan 8.280 nan 0.000 0.529 45 H N -0.030 118.945 119.070 -0.158 0.000 2.497 45 H HA 0.423 4.980 4.556 0.001 0.000 0.348 45 H C 0.886 176.170 175.328 -0.074 0.000 1.335 45 H CA -0.001 55.992 56.048 -0.090 0.000 1.395 45 H CB 0.940 30.644 29.762 -0.097 0.000 1.658 45 H HN 0.255 nan 8.280 nan 0.000 0.613 46 G N 0.657 109.438 108.800 -0.031 0.000 2.138 46 G HA2 -0.280 3.680 3.960 0.001 0.000 0.193 46 G HA3 -0.280 3.680 3.960 0.001 0.000 0.193 46 G C 0.347 175.223 174.900 -0.040 0.000 0.998 46 G CA 0.833 45.910 45.100 -0.038 0.000 0.668 46 G HN 0.985 nan 8.290 nan 0.000 0.516 47 D N -1.836 118.526 120.400 -0.063 0.000 3.110 47 D HA -0.308 4.332 4.640 0.001 0.000 0.175 47 D C 0.759 176.930 176.300 -0.214 0.000 1.727 47 D CA 2.887 56.841 54.000 -0.078 0.000 1.964 47 D CB -2.252 38.554 40.800 0.011 0.000 1.348 47 D HN 1.774 nan 8.370 nan 0.000 0.416 48 T N -2.578 111.736 114.554 -0.401 0.000 2.908 48 T HA 0.773 5.124 4.350 0.001 0.000 0.290 48 T C -0.332 174.011 174.700 -0.595 0.000 1.034 48 T CA -1.063 60.645 62.100 -0.654 0.000 1.010 48 T CB 3.277 71.607 68.868 -0.897 0.000 1.068 48 T HN 0.217 nan 8.240 nan 0.000 0.481 49 R N 1.459 121.745 120.500 -0.357 0.000 2.604 49 R HA 0.487 4.828 4.340 0.001 0.000 0.281 49 R C -0.893 175.481 176.300 0.123 0.000 1.020 49 R CA -0.712 55.344 56.100 -0.074 0.000 0.899 49 R CB 2.085 32.183 30.300 -0.337 0.000 1.205 49 R HN 0.758 nan 8.270 nan 0.000 0.450 50 I N 3.362 124.027 120.570 0.159 0.000 2.519 50 I HA 0.346 4.516 4.170 0.001 0.000 0.287 50 I C 0.561 176.655 176.117 -0.038 0.000 1.047 50 I CA -0.416 60.868 61.300 -0.026 0.000 1.381 50 I CB 1.075 38.923 38.000 -0.254 0.000 1.417 50 I HN 0.433 nan 8.210 nan 0.000 0.540 51 I N 6.495 127.045 120.570 -0.034 0.000 2.465 51 I HA 0.475 4.646 4.170 0.001 0.000 0.291 51 I C -0.730 175.341 176.117 -0.078 0.000 1.014 51 I CA -0.437 60.839 61.300 -0.041 0.000 1.093 51 I CB 0.856 38.856 38.000 -0.000 0.000 1.267 51 I HN 0.598 nan 8.210 nan 0.000 0.431 52 R N 5.000 125.477 120.500 -0.038 0.000 2.803 52 R HA 0.507 4.848 4.340 0.001 0.000 0.276 52 R C -0.370 175.989 176.300 0.098 0.000 0.978 52 R CA -0.569 55.509 56.100 -0.036 0.000 0.939 52 R CB 1.917 32.277 30.300 0.100 0.000 1.179 52 R HN 0.748 nan 8.270 nan 0.000 0.472 53 H N 0.208 119.316 119.070 0.062 0.000 2.367 53 H HA 0.264 4.820 4.556 0.000 0.000 0.304 53 H C 0.202 175.587 175.328 0.094 0.000 1.023 53 H CA -0.050 56.027 56.048 0.047 0.000 1.342 53 H CB 0.369 30.145 29.762 0.024 0.000 1.486 53 H HN 0.557 nan 8.280 nan 0.000 0.596 54 A N 1.506 124.442 122.820 0.192 0.000 2.515 54 A HA 0.025 4.346 4.320 0.001 0.000 0.263 54 A C -1.134 176.551 177.584 0.167 0.000 1.096 54 A CA 0.428 52.540 52.037 0.125 0.000 0.769 54 A CB -1.014 18.015 19.000 0.049 0.000 1.040 54 A HN 0.482 nan 8.150 nan 0.000 0.505 55 Y N 2.410 122.708 120.300 -0.005 0.000 2.369 55 Y HA 0.406 4.957 4.550 0.000 0.000 0.337 55 Y C 1.478 177.317 175.900 -0.102 0.000 0.961 55 Y CA -0.092 57.997 58.100 -0.018 0.000 1.186 55 Y CB 1.536 40.058 38.460 0.104 0.000 1.139 55 Y HN 0.762 nan 8.280 nan 0.000 0.494 56 G N 2.826 111.317 108.800 -0.514 0.000 2.443 56 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 56 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 56 G C 1.023 175.791 174.900 -0.221 0.000 1.131 56 G CA 0.521 45.255 45.100 -0.611 0.000 0.775 56 G HN 0.631 nan 8.290 nan 0.000 0.547 57 E N -0.369 119.618 120.200 -0.355 0.000 2.347 57 E HA 0.331 4.682 4.350 0.001 0.000 0.196 57 E C 1.046 177.714 176.600 0.113 0.000 1.008 57 E CA 0.795 57.066 56.400 -0.216 0.000 0.852 57 E CB 0.224 29.569 29.700 -0.592 0.000 0.783 57 E HN 0.403 nan 8.360 nan 0.000 0.505 58 G N 0.028 108.953 108.800 0.208 0.000 2.146 58 G HA2 -0.007 3.953 3.960 0.001 0.000 0.261 58 G HA3 -0.007 3.953 3.960 0.001 0.000 0.261 58 G C 0.025 175.168 174.900 0.405 0.000 1.745 58 G CA -0.436 44.872 45.100 0.346 0.000 0.905 58 G HN 0.095 nan 8.290 nan 0.000 0.746 59 R N 1.180 121.829 120.500 0.248 0.000 2.200 59 R HA -0.113 4.227 4.340 0.001 0.000 0.234 59 R C 1.586 178.010 176.300 0.206 0.000 1.127 59 R CA 1.834 58.076 56.100 0.237 0.000 0.989 59 R CB -0.135 30.312 30.300 0.244 0.000 0.869 59 R HN 0.525 nan 8.270 nan 0.000 0.459 60 E N 0.670 120.958 120.200 0.148 0.000 2.472 60 E HA -0.188 4.162 4.350 0.001 0.000 0.200 60 E C 0.815 177.366 176.600 -0.081 0.000 1.046 60 E CA 0.867 57.263 56.400 -0.007 0.000 0.871 60 E CB -0.487 29.107 29.700 -0.175 0.000 0.806 60 E HN 0.585 nan 8.360 nan 0.000 0.533 61 Y N 0.691 120.983 120.300 -0.013 0.000 2.517 61 Y HA -0.012 4.538 4.550 0.000 0.000 0.281 61 Y C 2.408 178.279 175.900 -0.048 0.000 1.125 61 Y CA 0.294 58.356 58.100 -0.064 0.000 1.283 61 Y CB 0.217 38.620 38.460 -0.094 0.000 1.042 61 Y HN -0.136 nan 8.280 nan 0.000 0.547 62 V N 1.233 121.172 119.914 0.041 0.000 2.250 62 V HA -0.304 3.816 4.120 0.001 0.000 0.250 62 V C -0.371 175.684 176.094 -0.063 0.000 1.060 62 V CA 2.275 64.502 62.300 -0.121 0.000 1.030 62 V CB -1.822 29.608 31.823 -0.655 0.000 0.643 62 V HN 0.289 nan 8.190 nan 0.000 0.445 63 P HA -0.154 nan 4.420 nan 0.000 0.215 63 P C 1.909 179.259 177.300 0.084 0.000 1.153 63 P CA 1.213 64.335 63.100 0.036 0.000 0.853 63 P CB -0.086 31.654 31.700 0.068 0.000 0.788 64 L N -0.688 120.602 121.223 0.113 0.000 2.141 64 L HA -0.022 4.319 4.340 0.001 0.000 0.209 64 L C 2.173 179.202 176.870 0.264 0.000 1.094 64 L CA 1.721 56.650 54.840 0.149 0.000 0.763 64 L CB -1.436 40.677 42.059 0.091 0.000 0.908 64 L HN -0.135 nan 8.230 nan 0.000 0.437 65 A N -0.657 122.360 122.820 0.329 0.000 1.898 65 A HA -0.124 4.196 4.320 0.001 0.000 0.216 65 A C 2.220 179.791 177.584 -0.022 0.000 1.181 65 A CA 1.769 53.928 52.037 0.204 0.000 0.620 65 A CB -0.745 18.347 19.000 0.153 0.000 0.819 65 A HN 0.463 nan 8.150 nan 0.000 0.442 66 L N -1.189 119.983 121.223 -0.086 0.000 2.056 66 L HA -0.141 4.199 4.340 0.001 0.000 0.207 66 L C 2.747 179.562 176.870 -0.093 0.000 1.078 66 L CA 1.558 56.284 54.840 -0.191 0.000 0.749 66 L CB -0.438 41.540 42.059 -0.135 0.000 0.901 66 L HN 0.363 nan 8.230 nan 0.000 0.433 67 R N 0.380 120.869 120.500 -0.018 0.000 2.075 67 R HA -0.097 4.243 4.340 0.001 0.000 0.232 67 R C 2.304 178.552 176.300 -0.087 0.000 1.126 67 R CA 1.880 57.979 56.100 -0.002 0.000 0.963 67 R CB -0.683 29.670 30.300 0.089 0.000 0.858 67 R HN 0.136 nan 8.270 nan 0.000 0.435 68 S N 0.412 116.046 115.700 -0.110 0.000 2.368 68 S HA -0.182 4.288 4.470 0.001 0.000 0.225 68 S C 1.706 176.121 174.600 -0.309 0.000 1.030 68 S CA 1.391 59.426 58.200 -0.275 0.000 0.999 68 S CB -0.353 62.764 63.200 -0.138 0.000 0.844 68 S HN 0.389 nan 8.310 nan 0.000 0.459 69 Q N 1.485 121.222 119.800 -0.105 0.000 2.084 69 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 69 Q C 1.805 177.740 176.000 -0.108 0.000 0.978 69 Q CA 1.737 57.486 55.803 -0.091 0.000 0.844 69 Q CB -0.321 28.337 28.738 -0.133 0.000 0.898 69 Q HN 0.607 nan 8.270 nan 0.000 0.426 70 E N -0.387 119.795 120.200 -0.030 0.000 2.058 70 E HA -0.180 4.170 4.350 0.001 0.000 0.194 70 E C 1.975 178.600 176.600 0.042 0.000 0.997 70 E CA 1.395 57.838 56.400 0.073 0.000 0.801 70 E CB -0.183 29.538 29.700 0.036 0.000 0.746 70 E HN 0.367 nan 8.360 nan 0.000 0.450 71 L N -0.759 120.403 121.223 -0.101 0.000 2.141 71 L HA -0.139 4.202 4.340 0.001 0.000 0.209 71 L C 2.135 178.935 176.870 -0.117 0.000 1.094 71 L CA 0.957 55.710 54.840 -0.146 0.000 0.763 71 L CB -0.345 41.533 42.059 -0.302 0.000 0.908 71 L HN 0.298 nan 8.230 nan 0.000 0.437 72 W N -1.383 119.845 121.300 -0.119 0.000 2.388 72 W HA -0.199 4.461 4.660 0.000 0.000 0.294 72 W C 2.436 178.868 176.519 -0.145 0.000 1.212 72 W CA 0.046 57.270 57.345 -0.202 0.000 1.271 72 W CB -0.280 28.953 29.460 -0.378 0.000 1.126 72 W HN 0.034 nan 8.180 nan 0.000 0.535 73 Y N 0.769 121.138 120.300 0.115 0.000 2.224 73 Y HA -0.199 4.351 4.550 0.001 0.000 0.289 73 Y C 2.232 178.181 175.900 0.081 0.000 1.146 73 Y CA 1.285 59.431 58.100 0.076 0.000 1.182 73 Y CB -0.964 37.516 38.460 0.033 0.000 0.983 73 Y HN 0.083 nan 8.280 nan 0.000 0.524 74 E N -0.596 119.738 120.200 0.223 0.000 2.072 74 E HA -0.205 4.145 4.350 0.001 0.000 0.191 74 E C 2.086 178.765 176.600 0.133 0.000 0.985 74 E CA 1.136 57.628 56.400 0.154 0.000 0.801 74 E CB -0.386 29.389 29.700 0.125 0.000 0.750 74 E HN 0.282 nan 8.360 nan 0.000 0.452 75 L N 1.619 122.909 121.223 0.111 0.000 2.083 75 L HA -0.180 4.160 4.340 0.001 0.000 0.209 75 L C 2.217 179.124 176.870 0.063 0.000 1.083 75 L CA 1.821 56.680 54.840 0.032 0.000 0.752 75 L CB -0.315 41.711 42.059 -0.055 0.000 0.899 75 L HN -0.017 nan 8.230 nan 0.000 0.433 76 E N -0.039 120.240 120.200 0.132 0.000 2.118 76 E HA -0.251 4.099 4.350 0.001 0.000 0.195 76 E C 2.031 178.703 176.600 0.118 0.000 0.992 76 E CA 1.665 58.151 56.400 0.143 0.000 0.804 76 E CB -0.080 29.762 29.700 0.237 0.000 0.741 76 E HN 0.503 nan 8.360 nan 0.000 0.458 77 K N -0.258 120.217 120.400 0.125 0.000 2.366 77 K HA -0.016 4.304 4.320 0.001 0.000 0.198 77 K C 1.688 178.340 176.600 0.087 0.000 1.044 77 K CA 0.952 57.299 56.287 0.101 0.000 0.973 77 K CB 0.151 32.711 32.500 0.099 0.000 0.767 77 K HN 0.209 nan 8.250 nan 0.000 0.475 78 E N -0.093 120.159 120.200 0.086 0.000 2.340 78 E HA -0.005 4.345 4.350 0.001 0.000 0.194 78 E C 0.517 177.168 176.600 0.085 0.000 0.996 78 E CA 0.372 56.826 56.400 0.090 0.000 0.869 78 E CB 0.709 30.475 29.700 0.110 0.000 0.835 78 E HN -0.003 nan 8.360 nan 0.000 0.493 79 T N -0.807 113.786 114.554 0.064 0.000 2.940 79 T HA 0.114 4.464 4.350 0.001 0.000 0.288 79 T C 0.542 175.261 174.700 0.031 0.000 1.045 79 T CA -0.785 61.352 62.100 0.061 0.000 1.018 79 T CB 1.114 69.995 68.868 0.022 0.000 1.151 79 T HN 0.186 nan 8.240 nan 0.000 0.529 80 H N 0.716 119.708 119.070 -0.130 0.000 2.553 80 H HA 0.208 4.764 4.556 0.001 0.000 0.265 80 H C 0.124 175.325 175.328 -0.213 0.000 0.964 80 H CA -0.095 55.849 56.048 -0.174 0.000 1.156 80 H CB -0.321 29.309 29.762 -0.221 0.000 1.411 80 H HN 0.442 nan 8.280 nan 0.000 0.558 81 H N 1.674 120.459 119.070 -0.475 0.000 2.562 81 H HA 0.204 4.761 4.556 0.001 0.000 0.352 81 H C 0.022 175.231 175.328 -0.199 0.000 1.125 81 H CA -0.391 55.434 56.048 -0.372 0.000 1.379 81 H CB 1.856 31.398 29.762 -0.367 0.000 1.464 81 H HN 0.084 nan 8.280 nan 0.000 0.563 82 K N 2.355 122.705 120.400 -0.083 0.000 2.322 82 K HA 0.063 4.384 4.320 0.001 0.000 0.283 82 K C 0.460 177.050 176.600 -0.017 0.000 1.042 82 K CA -0.059 56.159 56.287 -0.115 0.000 0.958 82 K CB 0.203 32.493 32.500 -0.350 0.000 0.984 82 K HN 0.403 nan 8.250 nan 0.000 0.473 83 I N 3.307 123.935 120.570 0.096 0.000 3.443 83 I HA 0.217 4.388 4.170 0.001 0.000 0.277 83 I C 0.135 176.396 176.117 0.240 0.000 1.169 83 I CA 0.374 61.752 61.300 0.130 0.000 1.419 83 I CB -0.449 37.602 38.000 0.085 0.000 1.331 83 I HN 0.565 nan 8.210 nan 0.000 0.458 84 F N 0.777 120.775 119.950 0.080 0.000 2.591 84 F HA 0.543 5.070 4.527 0.000 0.000 0.309 84 F C -0.947 174.932 175.800 0.131 0.000 1.098 84 F CA -0.275 57.730 58.000 0.007 0.000 0.937 84 F CB 1.959 40.877 39.000 -0.136 0.000 1.250 84 F HN -0.306 nan 8.300 nan 0.000 0.447 85 T N 5.021 119.145 114.554 -0.718 0.000 2.841 85 T HA 0.239 4.589 4.350 0.001 0.000 0.285 85 T C -0.642 173.504 174.700 -0.923 0.000 0.991 85 T CA -0.798 61.018 62.100 -0.473 0.000 0.966 85 T CB 1.488 70.344 68.868 -0.020 0.000 0.962 85 T HN 0.562 nan 8.240 nan 0.000 0.438 86 K N 2.973 123.059 120.400 -0.522 0.000 2.278 86 K HA 0.093 4.413 4.320 0.001 0.000 0.237 86 K C 1.559 178.146 176.600 -0.022 0.000 1.229 86 K CA -0.134 56.005 56.287 -0.246 0.000 1.155 86 K CB -0.279 32.321 32.500 0.165 0.000 1.590 86 K HN 0.779 nan 8.250 nan 0.000 0.290 87 T N -0.913 113.619 114.554 -0.038 0.000 2.995 87 T HA 0.090 4.440 4.350 0.001 0.000 0.269 87 T C 0.963 175.754 174.700 0.151 0.000 1.091 87 T CA 0.334 62.493 62.100 0.099 0.000 1.128 87 T CB -0.236 68.701 68.868 0.116 0.000 0.891 87 T HN 0.565 nan 8.240 nan 0.000 0.492 88 G N -0.098 108.741 108.800 0.065 0.000 2.730 88 G HA2 0.079 4.039 3.960 0.001 0.000 0.686 88 G HA3 0.079 4.039 3.960 0.001 0.000 0.686 88 G C -0.967 173.916 174.900 -0.028 0.000 1.343 88 G CA -0.599 44.481 45.100 -0.033 0.000 0.826 88 G HN 0.901 nan 8.290 nan 0.000 0.582 89 V N 1.269 121.076 119.914 -0.178 0.000 2.577 89 V HA 0.638 4.759 4.120 0.001 0.000 0.303 89 V C -0.013 176.094 176.094 0.022 0.000 1.042 89 V CA -0.695 61.558 62.300 -0.079 0.000 0.872 89 V CB 1.569 33.312 31.823 -0.134 0.000 0.998 89 V HN 1.145 nan 8.190 nan 0.000 0.423 90 L N 6.429 127.702 121.223 0.085 0.000 2.289 90 L HA 0.768 5.109 4.340 0.001 0.000 0.285 90 L C -0.592 176.315 176.870 0.062 0.000 1.049 90 L CA 0.162 55.071 54.840 0.116 0.000 0.804 90 L CB 1.642 43.598 42.059 -0.172 0.000 1.195 90 L HN 0.453 nan 8.230 nan 0.000 0.428 91 V N 6.537 126.514 119.914 0.105 0.000 2.483 91 V HA 0.601 4.722 4.120 0.001 0.000 0.297 91 V C -0.581 175.621 176.094 0.181 0.000 1.027 91 V CA -0.413 61.930 62.300 0.072 0.000 0.855 91 V CB 1.174 33.010 31.823 0.022 0.000 0.995 91 V HN 0.703 nan 8.190 nan 0.000 0.424 92 F N 2.242 122.284 119.950 0.152 0.000 2.664 92 F HA 1.064 5.591 4.527 0.000 0.000 0.317 92 F C -0.028 175.843 175.800 0.117 0.000 1.108 92 F CA -1.062 57.021 58.000 0.139 0.000 0.957 92 F CB 1.729 40.833 39.000 0.173 0.000 1.365 92 F HN 0.792 nan 8.300 nan 0.000 0.475 93 G N -0.111 108.943 108.800 0.423 0.000 2.349 93 G HA2 0.533 4.493 3.960 0.001 0.000 0.294 93 G HA3 0.533 4.493 3.960 0.001 0.000 0.294 93 G C -3.665 170.892 174.900 -0.571 0.000 1.380 93 G CA -1.384 43.716 45.100 0.000 0.000 0.811 93 G HN 0.485 nan 8.290 nan 0.000 0.519 94 P HA 0.211 nan 4.420 nan 0.000 0.267 94 P C -0.262 176.895 177.300 -0.238 0.000 1.205 94 P CA 0.055 62.739 63.100 -0.694 0.000 0.765 94 P CB 0.465 31.941 31.700 -0.373 0.000 0.828 95 K N 2.498 122.827 120.400 -0.118 0.000 2.472 95 K HA 0.165 4.486 4.320 0.001 0.000 0.280 95 K C 1.429 178.018 176.600 -0.017 0.000 1.028 95 K CA 1.041 57.311 56.287 -0.028 0.000 1.045 95 K CB -0.481 32.029 32.500 0.016 0.000 0.902 95 K HN 0.819 nan 8.250 nan 0.000 0.478 96 G N 2.910 111.707 108.800 -0.006 0.000 2.175 96 G HA2 -0.325 3.636 3.960 0.001 0.000 0.265 96 G HA3 -0.325 3.636 3.960 0.001 0.000 0.265 96 G C 0.364 175.265 174.900 0.001 0.000 0.979 96 G CA 0.694 45.796 45.100 0.003 0.000 0.663 96 G HN 0.779 nan 8.290 nan 0.000 0.533 97 E N -0.659 119.534 120.200 -0.012 0.000 2.660 97 E HA 0.320 4.670 4.350 0.001 0.000 0.216 97 E C 0.211 176.813 176.600 0.004 0.000 0.986 97 E CA 0.424 56.822 56.400 -0.004 0.000 1.037 97 E CB 0.963 30.657 29.700 -0.010 0.000 1.041 97 E HN 0.254 nan 8.360 nan 0.000 0.480 98 S N -0.002 115.704 115.700 0.009 0.000 2.659 98 S HA 0.503 4.974 4.470 0.001 0.000 0.312 98 S C 0.483 175.115 174.600 0.055 0.000 1.114 98 S CA -0.334 57.892 58.200 0.042 0.000 1.063 98 S CB 1.325 64.557 63.200 0.053 0.000 0.996 98 S HN 0.191 nan 8.310 nan 0.000 0.478 99 A N 4.580 127.441 122.820 0.069 0.000 2.014 99 A HA 0.120 4.440 4.320 0.001 0.000 0.218 99 A C 1.527 179.159 177.584 0.080 0.000 1.163 99 A CA 0.785 52.858 52.037 0.060 0.000 0.652 99 A CB -0.635 18.398 19.000 0.055 0.000 0.808 99 A HN 0.876 nan 8.150 nan 0.000 0.449 100 F N 0.740 120.664 119.950 -0.043 0.000 2.113 100 F HA -0.134 4.393 4.527 0.000 0.000 0.297 100 F C 2.222 177.991 175.800 -0.053 0.000 1.103 100 F CA 1.921 59.879 58.000 -0.071 0.000 1.248 100 F CB -0.383 38.564 39.000 -0.087 0.000 0.999 100 F HN 0.028 nan 8.300 nan 0.000 0.475 101 V N 0.522 120.410 119.914 -0.042 0.000 2.343 101 V HA -0.276 3.844 4.120 0.001 0.000 0.247 101 V C 2.750 178.779 176.094 -0.109 0.000 1.051 101 V CA 1.726 63.958 62.300 -0.113 0.000 1.036 101 V CB -1.628 30.207 31.823 0.019 0.000 0.654 101 V HN 0.469 nan 8.190 nan 0.000 0.451 102 A N 0.112 122.901 122.820 -0.050 0.000 1.883 102 A HA -0.273 4.047 4.320 0.001 0.000 0.217 102 A C 2.205 179.761 177.584 -0.048 0.000 1.186 102 A CA 2.171 54.190 52.037 -0.031 0.000 0.624 102 A CB -0.545 18.452 19.000 -0.005 0.000 0.822 102 A HN 0.539 nan 8.150 nan 0.000 0.444 103 E N -0.357 119.799 120.200 -0.073 0.000 2.204 103 E HA -0.086 4.264 4.350 0.001 0.000 0.194 103 E C 1.927 178.466 176.600 -0.102 0.000 0.989 103 E CA 1.749 58.111 56.400 -0.063 0.000 0.824 103 E CB -0.559 29.110 29.700 -0.051 0.000 0.756 103 E HN 0.523 nan 8.360 nan 0.000 0.477 104 T N 0.362 114.783 114.554 -0.221 0.000 2.777 104 T HA -0.094 4.256 4.350 0.001 0.000 0.266 104 T C 1.799 176.450 174.700 -0.083 0.000 1.040 104 T CA 1.583 63.548 62.100 -0.226 0.000 1.141 104 T CB -0.167 68.462 68.868 -0.398 0.000 0.868 104 T HN 0.213 nan 8.240 nan 0.000 0.444 105 M N 0.667 120.231 119.600 -0.060 0.000 2.175 105 M HA -0.037 4.443 4.480 0.001 0.000 0.264 105 M C 2.418 178.729 176.300 0.019 0.000 1.063 105 M CA 1.208 56.505 55.300 -0.006 0.000 1.119 105 M CB -0.310 32.291 32.600 0.003 0.000 1.377 105 M HN 0.066 nan 8.290 nan 0.000 0.415 106 E N 0.753 120.962 120.200 0.015 0.000 2.077 106 E HA -0.123 4.227 4.350 0.001 0.000 0.193 106 E C 2.183 178.829 176.600 0.077 0.000 0.989 106 E CA 1.545 57.967 56.400 0.037 0.000 0.800 106 E CB -0.287 29.431 29.700 0.030 0.000 0.746 106 E HN 0.488 nan 8.360 nan 0.000 0.452 107 A N 1.437 124.313 122.820 0.093 0.000 1.902 107 A HA -0.105 4.216 4.320 0.001 0.000 0.217 107 A C 2.419 180.129 177.584 0.211 0.000 1.181 107 A CA 2.081 54.229 52.037 0.185 0.000 0.623 107 A CB -0.561 18.522 19.000 0.138 0.000 0.818 107 A HN 0.268 nan 8.150 nan 0.000 0.443 108 A N -0.319 122.572 122.820 0.119 0.000 1.902 108 A HA -0.164 4.156 4.320 0.001 0.000 0.217 108 A C 2.140 179.790 177.584 0.111 0.000 1.181 108 A CA 1.843 53.947 52.037 0.111 0.000 0.623 108 A CB -0.400 18.642 19.000 0.069 0.000 0.818 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 K N -0.795 119.655 120.400 0.083 0.000 2.001 109 K HA -0.160 4.160 4.320 0.001 0.000 0.208 109 K C 2.151 178.776 176.600 0.040 0.000 1.048 109 K CA 1.497 57.818 56.287 0.056 0.000 0.932 109 K CB -0.198 32.324 32.500 0.037 0.000 0.715 109 K HN 0.645 nan 8.250 nan 0.000 0.437 110 E N 0.182 120.402 120.200 0.034 0.000 2.160 110 E HA -0.208 4.142 4.350 0.001 0.000 0.195 110 E C 0.810 177.274 176.600 -0.227 0.000 0.991 110 E CA 1.355 57.703 56.400 -0.088 0.000 0.810 110 E CB 0.106 29.740 29.700 -0.109 0.000 0.742 110 E HN 0.410 nan 8.360 nan 0.000 0.466 111 H N -1.377 117.716 119.070 0.037 0.000 2.594 111 H HA 0.260 4.816 4.556 0.000 0.000 0.279 111 H C 0.049 175.400 175.328 0.038 0.000 1.042 111 H CA 0.525 56.596 56.048 0.038 0.000 1.177 111 H CB 1.019 30.812 29.762 0.051 0.000 1.524 111 H HN -0.043 nan 8.280 nan 0.000 0.537 112 S N 0.904 116.669 115.700 0.108 0.000 3.628 112 S HA -0.174 4.296 4.470 0.001 0.000 0.373 112 S C 0.021 174.679 174.600 0.096 0.000 0.968 112 S CA -0.184 58.065 58.200 0.081 0.000 1.215 112 S CB -1.659 61.573 63.200 0.054 0.000 0.912 112 S HN 0.366 nan 8.310 nan 0.000 0.495 113 L N 1.273 122.564 121.223 0.113 0.000 2.418 113 L HA 0.368 4.708 4.340 0.001 0.000 0.265 113 L C 1.077 178.000 176.870 0.087 0.000 1.143 113 L CA -0.548 54.357 54.840 0.109 0.000 0.809 113 L CB 0.846 42.979 42.059 0.124 0.000 1.124 113 L HN 0.204 nan 8.230 nan 0.000 0.456 114 T N 2.633 117.238 114.554 0.085 0.000 2.737 114 T HA 0.422 4.772 4.350 0.001 0.000 0.296 114 T C -0.155 174.578 174.700 0.054 0.000 0.922 114 T CA -0.359 61.784 62.100 0.072 0.000 1.079 114 T CB 0.423 69.337 68.868 0.076 0.000 0.892 114 T HN 0.431 nan 8.240 nan 0.000 0.514 115 V N 0.483 120.435 119.914 0.063 0.000 3.114 115 V HA 0.740 4.860 4.120 0.001 0.000 0.308 115 V C -1.459 174.705 176.094 0.117 0.000 1.168 115 V CA -1.261 61.078 62.300 0.065 0.000 1.015 115 V CB 2.663 34.521 31.823 0.058 0.000 1.050 115 V HN 0.475 nan 8.190 nan 0.000 0.433 116 D N 2.167 122.679 120.400 0.187 0.000 2.256 116 D HA 0.705 5.345 4.640 0.001 0.000 0.246 116 D C -0.707 175.715 176.300 0.205 0.000 1.042 116 D CA -0.002 54.127 54.000 0.216 0.000 0.841 116 D CB 2.128 43.125 40.800 0.327 0.000 1.223 116 D HN 0.653 nan 8.370 nan 0.000 0.470 117 L N 3.053 124.363 121.223 0.145 0.000 2.313 117 L HA 0.600 4.940 4.340 0.001 0.000 0.283 117 L C -0.181 176.758 176.870 0.115 0.000 1.013 117 L CA -0.744 54.174 54.840 0.129 0.000 0.816 117 L CB 0.873 42.988 42.059 0.092 0.000 1.236 117 L HN 0.198 nan 8.230 nan 0.000 0.419 118 L N 1.326 122.628 121.223 0.131 0.000 2.403 118 L HA 0.855 5.195 4.340 0.001 0.000 0.253 118 L C -1.225 175.706 176.870 0.102 0.000 1.045 118 L CA -0.851 54.049 54.840 0.099 0.000 0.845 118 L CB 2.402 44.516 42.059 0.091 0.000 1.447 118 L HN 0.660 nan 8.230 nan 0.000 0.411 119 E N -0.643 119.600 120.200 0.072 0.000 2.390 119 E HA 0.597 4.947 4.350 0.001 0.000 0.280 119 E C 0.015 176.643 176.600 0.045 0.000 0.992 119 E CA -0.521 55.923 56.400 0.073 0.000 0.790 119 E CB 1.751 31.493 29.700 0.070 0.000 1.248 119 E HN 1.120 nan 8.360 nan 0.000 0.447 120 G N 2.546 111.376 108.800 0.049 0.000 2.611 120 G HA2 -0.436 3.524 3.960 0.001 0.000 0.301 120 G HA3 -0.436 3.524 3.960 0.001 0.000 0.301 120 G C 0.589 175.478 174.900 -0.020 0.000 1.233 120 G CA 0.813 45.922 45.100 0.015 0.000 0.993 120 G HN 0.732 nan 8.290 nan 0.000 0.553 121 D N 0.979 121.363 120.400 -0.027 0.000 2.265 121 D HA -0.023 4.618 4.640 0.001 0.000 0.208 121 D C 2.454 178.728 176.300 -0.043 0.000 0.977 121 D CA 1.629 55.605 54.000 -0.041 0.000 0.871 121 D CB -0.266 40.511 40.800 -0.039 0.000 0.925 121 D HN 0.664 nan 8.370 nan 0.000 0.485 122 E N -0.361 119.819 120.200 -0.032 0.000 2.110 122 E HA -0.153 4.198 4.350 0.001 0.000 0.193 122 E C 2.303 178.868 176.600 -0.058 0.000 0.988 122 E CA 0.597 56.967 56.400 -0.050 0.000 0.804 122 E CB 0.048 29.732 29.700 -0.028 0.000 0.745 122 E HN 0.430 nan 8.360 nan 0.000 0.458 123 I N 1.474 122.046 120.570 0.003 0.000 2.163 123 I HA -0.288 3.882 4.170 0.001 0.000 0.240 123 I C 1.917 178.080 176.117 0.075 0.000 1.081 123 I CA 1.294 62.650 61.300 0.093 0.000 1.353 123 I CB -0.450 37.587 38.000 0.062 0.000 1.054 123 I HN 0.112 nan 8.210 nan 0.000 0.407 124 N N 0.797 119.496 118.700 -0.002 0.000 2.166 124 N HA -0.184 4.557 4.740 0.001 0.000 0.186 124 N C 1.747 177.235 175.510 -0.036 0.000 1.019 124 N CA 0.971 54.014 53.050 -0.012 0.000 0.856 124 N CB -0.057 38.400 38.487 -0.051 0.000 0.993 124 N HN 0.373 nan 8.380 nan 0.000 0.426 125 K N 0.834 121.187 120.400 -0.078 0.000 2.103 125 K HA -0.065 4.256 4.320 0.001 0.000 0.204 125 K C 2.141 178.623 176.600 -0.196 0.000 1.052 125 K CA 0.632 56.850 56.287 -0.115 0.000 0.945 125 K CB -0.015 32.418 32.500 -0.112 0.000 0.722 125 K HN 0.118 nan 8.250 nan 0.000 0.443 126 R N -0.257 120.052 120.500 -0.317 0.000 2.119 126 R HA -0.063 4.277 4.340 0.001 0.000 0.222 126 R C -0.060 175.802 176.300 -0.730 0.000 1.088 126 R CA 0.774 56.482 56.100 -0.653 0.000 0.984 126 R CB 0.388 30.029 30.300 -1.098 0.000 0.884 126 R HN 0.134 nan 8.270 nan 0.000 0.447 127 W N 0.512 121.748 121.300 -0.107 0.000 2.483 127 W HA 0.315 4.975 4.660 0.000 0.000 0.291 127 W C -2.367 174.124 176.519 -0.048 0.000 0.997 127 W CA -2.515 54.788 57.345 -0.071 0.000 1.591 127 W CB 1.283 30.680 29.460 -0.104 0.000 1.434 127 W HN 0.001 nan 8.180 nan 0.000 0.420 128 P HA -0.217 nan 4.420 nan 0.000 0.218 128 P C 1.772 179.057 177.300 -0.024 0.000 1.152 128 P CA 2.576 65.674 63.100 -0.004 0.000 0.857 128 P CB 0.158 31.829 31.700 -0.048 0.000 0.787 129 G N -1.707 107.037 108.800 -0.093 0.000 2.776 129 G HA2 -0.013 3.948 3.960 0.001 0.000 0.209 129 G HA3 -0.013 3.948 3.960 0.001 0.000 0.209 129 G C 0.459 175.429 174.900 0.117 0.000 1.145 129 G CA 0.047 45.016 45.100 -0.217 0.000 0.791 129 G HN 0.259 nan 8.290 nan 0.000 0.530 130 I N 1.475 122.136 120.570 0.151 0.000 2.378 130 I HA 0.313 4.483 4.170 0.001 0.000 0.291 130 I C -0.327 175.793 176.117 0.005 0.000 0.992 130 I CA -0.615 60.759 61.300 0.123 0.000 1.154 130 I CB 2.210 40.297 38.000 0.145 0.000 1.315 130 I HN -0.045 nan 8.210 nan 0.000 0.448 131 T N 3.888 118.411 114.554 -0.053 0.000 2.892 131 T HA 0.648 4.998 4.350 0.001 0.000 0.311 131 T C -0.486 174.101 174.700 -0.187 0.000 1.033 131 T CA -0.685 61.339 62.100 -0.126 0.000 0.991 131 T CB 0.859 69.639 68.868 -0.147 0.000 0.981 131 T HN 0.381 nan 8.240 nan 0.000 0.457 132 V N 0.617 120.374 119.914 -0.261 0.000 2.960 132 V HA 0.864 4.985 4.120 0.001 0.000 0.315 132 V C -2.906 172.943 176.094 -0.407 0.000 1.087 132 V CA -3.050 58.992 62.300 -0.430 0.000 0.982 132 V CB 1.205 32.626 31.823 -0.671 0.000 1.039 132 V HN 0.553 nan 8.190 nan 0.000 0.437 133 P HA 0.240 nan 4.420 nan 0.000 0.270 133 P C 0.498 177.729 177.300 -0.116 0.000 1.223 133 P CA -0.093 62.839 63.100 -0.279 0.000 0.785 133 P CB 0.480 32.043 31.700 -0.228 0.000 0.923 134 E N 0.548 120.730 120.200 -0.029 0.000 2.338 134 E HA -0.166 4.185 4.350 0.001 0.000 0.197 134 E C 0.894 177.546 176.600 0.086 0.000 1.007 134 E CA 0.951 57.360 56.400 0.015 0.000 0.849 134 E CB -0.451 29.250 29.700 0.002 0.000 0.774 134 E HN 0.585 nan 8.360 nan 0.000 0.506 135 N N -0.647 118.148 118.700 0.159 0.000 2.383 135 N HA -0.069 4.671 4.740 0.001 0.000 0.192 135 N C -0.336 175.333 175.510 0.265 0.000 1.141 135 N CA -0.059 53.102 53.050 0.184 0.000 0.851 135 N CB 0.128 38.715 38.487 0.167 0.000 0.976 135 N HN -0.063 nan 8.380 nan 0.000 0.465 136 Y N 1.642 121.950 120.300 0.012 0.000 2.320 136 Y HA 0.324 4.874 4.550 0.001 0.000 0.324 136 Y C 0.244 176.160 175.900 0.025 0.000 1.190 136 Y CA -1.574 56.537 58.100 0.020 0.000 1.215 136 Y CB 0.757 39.184 38.460 -0.055 0.000 1.221 136 Y HN 0.202 nan 8.280 nan 0.000 0.486 137 N N 1.176 119.969 118.700 0.154 0.000 2.380 137 N HA 0.845 5.585 4.740 0.001 0.000 0.290 137 N C -1.724 173.903 175.510 0.194 0.000 1.236 137 N CA -0.785 52.347 53.050 0.137 0.000 0.780 137 N CB 2.274 40.815 38.487 0.089 0.000 1.438 137 N HN 0.628 nan 8.380 nan 0.000 0.491 138 A N 0.057 122.995 122.820 0.196 0.000 2.594 138 A HA 0.716 5.037 4.320 0.001 0.000 0.291 138 A C -1.554 176.158 177.584 0.213 0.000 1.105 138 A CA -0.843 51.348 52.037 0.256 0.000 0.694 138 A CB 1.302 20.508 19.000 0.342 0.000 1.291 138 A HN 0.788 nan 8.150 nan 0.000 0.410 139 I N 0.660 121.356 120.570 0.210 0.000 2.478 139 I HA 0.678 4.849 4.170 0.001 0.000 0.287 139 I C -1.939 174.327 176.117 0.248 0.000 1.042 139 I CA -0.778 60.632 61.300 0.184 0.000 1.067 139 I CB 1.123 39.176 38.000 0.088 0.000 1.233 139 I HN 0.639 nan 8.210 nan 0.000 0.431 140 F N 7.520 127.551 119.950 0.135 0.000 2.427 140 F HA 0.466 4.993 4.527 0.000 0.000 0.346 140 F C -0.295 175.570 175.800 0.108 0.000 1.120 140 F CA -0.481 57.604 58.000 0.142 0.000 1.033 140 F CB 1.334 40.516 39.000 0.303 0.000 1.126 140 F HN 0.516 nan 8.300 nan 0.000 0.462 141 E N 8.601 128.418 120.200 -0.638 0.000 2.070 141 E HA 0.301 4.651 4.350 0.001 0.000 0.261 141 E C -1.981 174.083 176.600 -0.894 0.000 0.926 141 E CA -2.298 53.780 56.400 -0.537 0.000 0.760 141 E CB 1.124 30.648 29.700 -0.293 0.000 1.133 141 E HN 0.393 nan 8.360 nan 0.000 0.420 142 P HA -0.111 nan 4.420 nan 0.000 0.221 142 P C 0.066 177.304 177.300 -0.104 0.000 1.150 142 P CA 1.074 63.913 63.100 -0.435 0.000 0.800 142 P CB 0.236 31.919 31.700 -0.029 0.000 0.787 143 N N -0.455 118.219 118.700 -0.043 0.000 2.336 143 N HA 0.006 4.747 4.740 0.001 0.000 0.189 143 N C 0.862 176.465 175.510 0.156 0.000 1.113 143 N CA -0.148 52.980 53.050 0.130 0.000 0.858 143 N CB 0.103 38.712 38.487 0.203 0.000 0.970 143 N HN 0.239 nan 8.380 nan 0.000 0.471 144 S N -0.993 114.649 115.700 -0.097 0.000 2.690 144 S HA 0.895 5.365 4.470 0.001 0.000 0.285 144 S C 0.603 175.257 174.600 0.090 0.000 1.135 144 S CA -0.231 57.859 58.200 -0.183 0.000 1.020 144 S CB 1.784 64.629 63.200 -0.591 0.000 1.159 144 S HN 0.197 nan 8.310 nan 0.000 0.534 145 G N -1.083 107.789 108.800 0.119 0.000 2.552 145 G HA2 0.418 4.378 3.960 0.001 0.000 0.137 145 G HA3 0.418 4.378 3.960 0.001 0.000 0.137 145 G C -1.788 173.096 174.900 -0.027 0.000 1.135 145 G CA -0.063 45.030 45.100 -0.012 0.000 1.047 145 G HN 1.079 nan 8.290 nan 0.000 0.501 146 V N 1.038 120.819 119.914 -0.223 0.000 2.604 146 V HA 0.690 4.811 4.120 0.001 0.000 0.305 146 V C -0.274 175.570 176.094 -0.417 0.000 1.043 146 V CA -0.503 61.669 62.300 -0.213 0.000 0.888 146 V CB 1.395 33.149 31.823 -0.114 0.000 0.995 146 V HN 0.593 nan 8.190 nan 0.000 0.429 147 L N 3.853 124.837 121.223 -0.398 0.000 2.325 147 L HA 0.582 4.922 4.340 0.001 0.000 0.278 147 L C -1.003 175.429 176.870 -0.729 0.000 1.023 147 L CA -0.395 54.161 54.840 -0.473 0.000 0.811 147 L CB 1.738 43.528 42.059 -0.448 0.000 1.249 147 L HN 0.485 nan 8.230 nan 0.000 0.431 148 F N 0.923 120.687 119.950 -0.311 0.000 2.351 148 F HA 0.118 4.645 4.527 0.001 0.000 0.362 148 F C 1.609 177.207 175.800 -0.337 0.000 1.131 148 F CA -0.383 57.423 58.000 -0.324 0.000 1.187 148 F CB 0.770 39.599 39.000 -0.285 0.000 1.434 148 F HN 0.606 nan 8.300 nan 0.000 0.553 149 S N 0.589 116.036 115.700 -0.422 0.000 2.374 149 S HA -0.274 4.196 4.470 0.001 0.000 0.227 149 S C 1.664 176.126 174.600 -0.229 0.000 1.037 149 S CA 1.700 59.538 58.200 -0.604 0.000 1.024 149 S CB -0.347 62.095 63.200 -1.263 0.000 0.861 149 S HN 0.675 nan 8.310 nan 0.000 0.456 150 E N 1.459 121.563 120.200 -0.160 0.000 2.150 150 E HA -0.061 4.290 4.350 0.001 0.000 0.193 150 E C 1.926 178.446 176.600 -0.134 0.000 0.985 150 E CA 0.962 57.308 56.400 -0.091 0.000 0.814 150 E CB -0.211 29.461 29.700 -0.048 0.000 0.752 150 E HN 0.487 nan 8.360 nan 0.000 0.466 151 N N 0.318 118.935 118.700 -0.137 0.000 2.188 151 N HA -0.110 4.630 4.740 0.001 0.000 0.184 151 N C 1.711 177.097 175.510 -0.207 0.000 1.018 151 N CA 0.776 53.695 53.050 -0.217 0.000 0.858 151 N CB -0.512 37.897 38.487 -0.130 0.000 0.989 151 N HN 0.186 nan 8.380 nan 0.000 0.426 152 C N 0.807 120.036 119.300 -0.119 0.000 2.413 152 C HA -0.014 4.447 4.460 0.001 0.000 0.277 152 C C 2.710 177.644 174.990 -0.092 0.000 1.228 152 C CA 0.235 59.189 59.018 -0.108 0.000 1.731 152 C CB -1.051 26.730 27.740 0.068 0.000 2.042 152 C HN 0.407 nan 8.230 nan 0.000 0.468 153 I N 0.307 120.883 120.570 0.010 0.000 2.226 153 I HA -0.205 3.965 4.170 0.001 0.000 0.245 153 I C 2.840 178.931 176.117 -0.043 0.000 1.100 153 I CA 1.489 62.798 61.300 0.015 0.000 1.374 153 I CB -0.601 37.328 38.000 -0.119 0.000 1.057 153 I HN 0.341 nan 8.210 nan 0.000 0.413 154 R N 1.224 121.638 120.500 -0.143 0.000 2.081 154 R HA -0.187 4.153 4.340 0.001 0.000 0.235 154 R C 2.360 178.570 176.300 -0.150 0.000 1.131 154 R CA 1.648 57.636 56.100 -0.188 0.000 0.960 154 R CB -0.224 29.852 30.300 -0.374 0.000 0.856 154 R HN 0.358 nan 8.270 nan 0.000 0.436 155 A N 0.028 122.732 122.820 -0.194 0.000 1.873 155 A HA -0.167 4.153 4.320 0.001 0.000 0.215 155 A C 1.905 179.478 177.584 -0.019 0.000 1.186 155 A CA 1.137 53.132 52.037 -0.071 0.000 0.616 155 A CB -0.826 18.086 19.000 -0.147 0.000 0.823 155 A HN 0.434 nan 8.150 nan 0.000 0.442 156 Y N -0.103 120.144 120.300 -0.088 0.000 2.207 156 Y HA -0.179 4.372 4.550 0.001 0.000 0.287 156 Y C 2.558 178.464 175.900 0.010 0.000 1.156 156 Y CA 1.413 59.441 58.100 -0.120 0.000 1.182 156 Y CB -0.585 37.814 38.460 -0.102 0.000 0.979 156 Y HN 0.380 nan 8.280 nan 0.000 0.521 157 R N 0.574 121.172 120.500 0.163 0.000 2.066 157 R HA -0.169 4.171 4.340 0.001 0.000 0.232 157 R C 1.989 178.359 176.300 0.116 0.000 1.131 157 R CA 1.878 58.043 56.100 0.108 0.000 0.955 157 R CB -0.184 30.147 30.300 0.052 0.000 0.851 157 R HN 0.383 nan 8.270 nan 0.000 0.432 158 E N 0.393 120.663 120.200 0.117 0.000 2.077 158 E HA -0.195 4.155 4.350 0.001 0.000 0.193 158 E C 2.081 178.775 176.600 0.156 0.000 0.989 158 E CA 1.416 57.898 56.400 0.135 0.000 0.800 158 E CB -0.071 29.733 29.700 0.175 0.000 0.746 158 E HN 0.376 nan 8.360 nan 0.000 0.452 159 L N 0.342 121.681 121.223 0.194 0.000 2.109 159 L HA -0.113 4.227 4.340 0.001 0.000 0.207 159 L C 2.543 179.575 176.870 0.271 0.000 1.086 159 L CA 0.817 55.813 54.840 0.258 0.000 0.760 159 L CB -0.388 41.881 42.059 0.350 0.000 0.910 159 L HN 0.141 nan 8.230 nan 0.000 0.437 160 A N -0.092 122.891 122.820 0.272 0.000 1.873 160 A HA -0.181 4.139 4.320 0.001 0.000 0.215 160 A C 2.179 179.823 177.584 0.100 0.000 1.186 160 A CA 1.337 53.480 52.037 0.177 0.000 0.616 160 A CB -0.365 18.724 19.000 0.149 0.000 0.823 160 A HN 0.393 nan 8.150 nan 0.000 0.442 161 E N -0.229 120.028 120.200 0.095 0.000 2.110 161 E HA -0.119 4.231 4.350 0.001 0.000 0.193 161 E C 2.224 178.865 176.600 0.069 0.000 0.988 161 E CA 0.863 57.304 56.400 0.068 0.000 0.804 161 E CB -0.263 29.475 29.700 0.063 0.000 0.745 161 E HN 0.609 nan 8.360 nan 0.000 0.458 162 A N 1.269 124.140 122.820 0.086 0.000 2.019 162 A HA -0.136 4.184 4.320 0.001 0.000 0.219 162 A C 1.828 179.450 177.584 0.063 0.000 1.164 162 A CA 0.964 53.046 52.037 0.076 0.000 0.644 162 A CB -0.209 18.845 19.000 0.090 0.000 0.805 162 A HN 0.066 nan 8.150 nan 0.000 0.449 163 R N -1.524 119.014 120.500 0.063 0.000 2.426 163 R HA 0.283 4.623 4.340 0.001 0.000 0.263 163 R C 1.091 177.411 176.300 0.033 0.000 0.961 163 R CA 0.498 56.621 56.100 0.040 0.000 1.086 163 R CB 0.097 30.410 30.300 0.023 0.000 1.186 163 R HN 0.619 nan 8.270 nan 0.000 0.537 164 G N 0.305 109.131 108.800 0.043 0.000 2.213 164 G HA2 -0.277 3.684 3.960 0.001 0.000 0.226 164 G HA3 -0.277 3.684 3.960 0.001 0.000 0.226 164 G C 0.298 175.232 174.900 0.057 0.000 0.992 164 G CA -0.176 44.953 45.100 0.048 0.000 0.632 164 G HN 0.471 nan 8.290 nan 0.000 0.511 165 A N 0.704 123.548 122.820 0.040 0.000 2.462 165 A HA 0.561 4.881 4.320 0.001 0.000 0.243 165 A C 0.464 178.055 177.584 0.011 0.000 1.076 165 A CA 0.464 52.512 52.037 0.018 0.000 0.773 165 A CB 0.383 19.383 19.000 0.000 0.000 1.010 165 A HN 0.200 nan 8.150 nan 0.000 0.493 166 K N 1.661 122.045 120.400 -0.026 0.000 2.206 166 K HA 0.515 4.835 4.320 0.001 0.000 0.264 166 K C -1.198 175.326 176.600 -0.127 0.000 0.967 166 K CA -0.486 55.774 56.287 -0.045 0.000 0.844 166 K CB 1.842 34.339 32.500 -0.005 0.000 1.099 166 K HN 0.356 nan 8.250 nan 0.000 0.441 167 V N 4.135 123.995 119.914 -0.089 0.000 2.378 167 V HA 0.244 4.365 4.120 0.001 0.000 0.288 167 V C -0.600 175.425 176.094 -0.115 0.000 1.016 167 V CA -1.016 61.218 62.300 -0.110 0.000 0.840 167 V CB 1.446 33.232 31.823 -0.061 0.000 0.994 167 V HN 0.503 nan 8.190 nan 0.000 0.431 168 L N 6.732 127.851 121.223 -0.172 0.000 2.255 168 L HA 0.637 4.977 4.340 0.001 0.000 0.289 168 L C 0.659 177.440 176.870 -0.148 0.000 1.046 168 L CA 0.489 55.234 54.840 -0.158 0.000 0.816 168 L CB 1.239 43.149 42.059 -0.249 0.000 1.197 168 L HN 0.872 nan 8.230 nan 0.000 0.427 169 T N 0.287 114.769 114.554 -0.121 0.000 2.912 169 T HA 0.337 4.687 4.350 0.001 0.000 0.280 169 T C 0.400 175.000 174.700 -0.167 0.000 0.989 169 T CA -0.320 61.652 62.100 -0.214 0.000 0.995 169 T CB 0.515 69.209 68.868 -0.290 0.000 1.077 169 T HN 0.644 nan 8.240 nan 0.000 0.531 170 H N -1.347 117.652 119.070 -0.118 0.000 2.690 170 H HA -0.126 4.431 4.556 0.001 0.000 0.309 170 H C -0.448 174.766 175.328 -0.190 0.000 1.138 170 H CA 1.173 57.121 56.048 -0.167 0.000 1.142 170 H CB -2.418 27.298 29.762 -0.077 0.000 1.410 170 H HN 0.714 nan 8.280 nan 0.000 0.409 171 T N 0.898 115.354 114.554 -0.164 0.000 2.892 171 T HA 0.314 4.664 4.350 0.001 0.000 0.311 171 T C 0.552 175.120 174.700 -0.220 0.000 1.033 171 T CA -0.721 61.292 62.100 -0.146 0.000 0.991 171 T CB 1.761 70.569 68.868 -0.101 0.000 0.981 171 T HN 0.279 nan 8.240 nan 0.000 0.457 172 R N 3.016 123.375 120.500 -0.234 0.000 2.265 172 R HA 0.488 4.828 4.340 0.001 0.000 0.314 172 R C -0.450 175.733 176.300 -0.195 0.000 1.053 172 R CA -0.382 55.557 56.100 -0.268 0.000 0.931 172 R CB 0.447 30.576 30.300 -0.286 0.000 1.024 172 R HN 0.380 nan 8.270 nan 0.000 0.457 173 V N 5.280 125.075 119.914 -0.199 0.000 2.508 173 V HA 0.037 4.157 4.120 0.001 0.000 0.281 173 V C 0.732 176.680 176.094 -0.243 0.000 1.041 173 V CA 0.351 62.516 62.300 -0.226 0.000 1.016 173 V CB 1.376 33.052 31.823 -0.245 0.000 0.984 173 V HN 0.952 nan 8.190 nan 0.000 0.478 174 E N 2.049 122.095 120.200 -0.256 0.000 2.372 174 E HA 0.164 4.514 4.350 0.001 0.000 0.201 174 E C -0.150 176.308 176.600 -0.236 0.000 0.938 174 E CA 0.122 56.408 56.400 -0.190 0.000 0.944 174 E CB 0.709 30.338 29.700 -0.119 0.000 0.937 174 E HN 0.739 nan 8.360 nan 0.000 0.495 175 D N -1.297 118.857 120.400 -0.410 0.000 2.622 175 D HA 0.313 4.953 4.640 0.001 0.000 0.255 175 D C -1.738 174.205 176.300 -0.596 0.000 1.246 175 D CA -0.577 53.209 54.000 -0.358 0.000 0.795 175 D CB 1.294 42.022 40.800 -0.120 0.000 1.369 175 D HN -0.212 nan 8.370 nan 0.000 0.425 176 F N 0.468 120.425 119.950 0.012 0.000 2.563 176 F HA 0.424 4.952 4.527 0.001 0.000 0.316 176 F C -0.161 175.628 175.800 -0.017 0.000 1.076 176 F CA -0.817 57.182 58.000 -0.001 0.000 0.921 176 F CB 1.956 40.955 39.000 -0.002 0.000 1.209 176 F HN -0.042 nan 8.300 nan 0.000 0.462 177 D N 2.588 123.080 120.400 0.153 0.000 2.421 177 D HA 0.358 4.999 4.640 0.001 0.000 0.254 177 D C -1.323 174.981 176.300 0.006 0.000 1.238 177 D CA -0.195 53.840 54.000 0.058 0.000 0.919 177 D CB 0.800 41.621 40.800 0.034 0.000 1.152 177 D HN 0.207 nan 8.370 nan 0.000 0.552 178 I N 2.722 123.238 120.570 -0.090 0.000 2.336 178 I HA 0.334 4.505 4.170 0.001 0.000 0.292 178 I C 0.744 176.733 176.117 -0.213 0.000 0.991 178 I CA -0.666 60.491 61.300 -0.238 0.000 1.227 178 I CB 0.877 38.508 38.000 -0.616 0.000 1.366 178 I HN 0.344 nan 8.210 nan 0.000 0.466 179 S N 7.359 122.983 115.700 -0.127 0.000 2.648 179 S HA 0.627 5.097 4.470 0.001 0.000 0.305 179 S C -1.919 172.659 174.600 -0.036 0.000 1.094 179 S CA -1.233 56.933 58.200 -0.057 0.000 0.983 179 S CB 2.268 65.458 63.200 -0.016 0.000 1.101 179 S HN 0.494 nan 8.310 nan 0.000 0.514 180 P HA -0.041 nan 4.420 nan 0.000 0.228 180 P C 0.272 177.588 177.300 0.026 0.000 1.151 180 P CA 1.201 64.321 63.100 0.034 0.000 0.770 180 P CB -0.067 31.657 31.700 0.040 0.000 0.786 181 D N -1.338 119.073 120.400 0.019 0.000 2.474 181 D HA 0.044 4.684 4.640 0.001 0.000 0.213 181 D C 0.432 176.760 176.300 0.046 0.000 1.120 181 D CA 0.076 54.093 54.000 0.028 0.000 0.836 181 D CB 0.440 41.252 40.800 0.020 0.000 1.019 181 D HN 0.208 nan 8.370 nan 0.000 0.507 182 S N -0.382 115.343 115.700 0.041 0.000 2.611 182 S HA 0.579 5.049 4.470 0.001 0.000 0.268 182 S C -0.915 173.711 174.600 0.043 0.000 1.156 182 S CA -0.480 57.767 58.200 0.078 0.000 0.817 182 S CB 1.800 65.076 63.200 0.127 0.000 1.122 182 S HN 0.392 nan 8.310 nan 0.000 0.466 183 V N -1.391 118.564 119.914 0.068 0.000 3.001 183 V HA 0.940 5.060 4.120 0.001 0.000 0.314 183 V C -0.860 175.289 176.094 0.092 0.000 1.099 183 V CA -0.795 61.535 62.300 0.050 0.000 0.989 183 V CB 1.586 33.433 31.823 0.040 0.000 1.040 183 V HN 1.292 nan 8.190 nan 0.000 0.434 184 K N 2.784 123.242 120.400 0.097 0.000 2.501 184 K HA 0.744 5.064 4.320 0.001 0.000 0.252 184 K C -1.394 175.267 176.600 0.101 0.000 0.934 184 K CA -0.819 55.529 56.287 0.102 0.000 0.797 184 K CB 2.368 34.909 32.500 0.068 0.000 1.270 184 K HN 1.033 nan 8.250 nan 0.000 0.431 185 I N -0.335 120.285 120.570 0.084 0.000 2.646 185 I HA 0.552 4.723 4.170 0.001 0.000 0.299 185 I C -0.671 175.425 176.117 -0.034 0.000 1.036 185 I CA -0.768 60.521 61.300 -0.019 0.000 1.074 185 I CB 2.095 40.090 38.000 -0.008 0.000 1.258 185 I HN 0.403 nan 8.210 nan 0.000 0.430 186 E N 4.042 124.163 120.200 -0.132 0.000 2.151 186 E HA 0.496 4.846 4.350 0.001 0.000 0.275 186 E C -0.530 176.019 176.600 -0.084 0.000 0.936 186 E CA -0.204 56.140 56.400 -0.094 0.000 0.777 186 E CB 2.273 31.909 29.700 -0.106 0.000 1.108 186 E HN 0.880 nan 8.360 nan 0.000 0.401 187 T N -2.020 112.516 114.554 -0.031 0.000 2.812 187 T HA 0.598 4.948 4.350 0.001 0.000 0.294 187 T C 0.956 175.648 174.700 -0.015 0.000 1.159 187 T CA -0.179 61.913 62.100 -0.012 0.000 1.008 187 T CB 1.426 70.340 68.868 0.076 0.000 1.289 187 T HN 0.209 nan 8.240 nan 0.000 0.514 188 A N 1.101 123.914 122.820 -0.012 0.000 1.841 188 A HA -0.042 4.278 4.320 0.001 0.000 0.216 188 A C 1.653 179.234 177.584 -0.006 0.000 1.199 188 A CA 1.615 53.643 52.037 -0.014 0.000 0.621 188 A CB -1.488 17.504 19.000 -0.015 0.000 0.835 188 A HN 0.911 nan 8.150 nan 0.000 0.445 189 N N 0.254 118.969 118.700 0.025 0.000 2.581 189 N HA 0.344 5.085 4.740 0.001 0.000 0.230 189 N C 0.520 176.008 175.510 -0.037 0.000 1.310 189 N CA 0.157 53.221 53.050 0.024 0.000 0.886 189 N CB -0.141 38.393 38.487 0.079 0.000 1.205 189 N HN 0.741 nan 8.380 nan 0.000 0.488 190 G N -0.419 108.333 108.800 -0.081 0.000 2.526 190 G HA2 -0.181 3.779 3.960 0.001 0.000 0.250 190 G HA3 -0.181 3.779 3.960 0.001 0.000 0.250 190 G C -1.010 173.738 174.900 -0.253 0.000 1.289 190 G CA -0.920 44.070 45.100 -0.184 0.000 0.947 190 G HN 0.187 nan 8.290 nan 0.000 0.517 191 S N -0.802 114.683 115.700 -0.358 0.000 2.566 191 S HA 0.841 5.311 4.470 0.001 0.000 0.298 191 S C -1.359 172.950 174.600 -0.485 0.000 1.083 191 S CA -0.434 57.600 58.200 -0.277 0.000 0.978 191 S CB 1.684 64.811 63.200 -0.121 0.000 1.073 191 S HN 0.632 nan 8.310 nan 0.000 0.491 192 Y N 0.632 120.956 120.300 0.040 0.000 2.462 192 Y HA 0.591 5.141 4.550 0.000 0.000 0.346 192 Y C 0.689 176.648 175.900 0.098 0.000 0.976 192 Y CA -0.816 57.342 58.100 0.096 0.000 1.044 192 Y CB 2.023 40.538 38.460 0.091 0.000 1.230 192 Y HN 0.709 nan 8.280 nan 0.000 0.455 193 T N -0.535 114.190 114.554 0.285 0.000 2.924 193 T HA 1.001 5.352 4.350 0.001 0.000 0.291 193 T C -0.602 174.131 174.700 0.055 0.000 1.045 193 T CA -0.659 61.571 62.100 0.217 0.000 1.015 193 T CB 2.094 71.147 68.868 0.308 0.000 1.103 193 T HN 1.036 nan 8.240 nan 0.000 0.496 194 A N 0.696 123.491 122.820 -0.043 0.000 2.564 194 A HA 0.647 4.967 4.320 0.001 0.000 0.291 194 A C -0.181 177.380 177.584 -0.038 0.000 1.102 194 A CA -0.661 51.202 52.037 -0.289 0.000 0.660 194 A CB 0.640 19.593 19.000 -0.079 0.000 1.283 194 A HN 0.680 nan 8.150 nan 0.000 0.430 195 D N 0.256 120.646 120.400 -0.018 0.000 2.213 195 D HA 0.118 4.758 4.640 0.001 0.000 0.205 195 D C 0.059 176.385 176.300 0.042 0.000 0.961 195 D CA 1.342 55.392 54.000 0.084 0.000 0.853 195 D CB 0.262 41.122 40.800 0.099 0.000 0.967 195 D HN 0.327 nan 8.370 nan 0.000 0.496 196 K N 0.213 120.624 120.400 0.017 0.000 2.435 196 K HA 0.524 4.844 4.320 0.001 0.000 0.251 196 K C -1.008 175.594 176.600 0.004 0.000 0.954 196 K CA -0.949 55.345 56.287 0.012 0.000 0.820 196 K CB 2.855 35.360 32.500 0.009 0.000 1.292 196 K HN -0.075 nan 8.250 nan 0.000 0.436 197 L N 1.930 123.155 121.223 0.003 0.000 2.410 197 L HA 0.582 4.922 4.340 0.001 0.000 0.270 197 L C -1.346 175.522 176.870 -0.004 0.000 0.983 197 L CA -0.464 54.378 54.840 0.004 0.000 0.822 197 L CB 1.421 43.486 42.059 0.011 0.000 1.285 197 L HN 0.593 nan 8.230 nan 0.000 0.409 198 I N 5.368 125.935 120.570 -0.005 0.000 2.406 198 I HA 0.450 4.620 4.170 0.001 0.000 0.290 198 I C -0.914 175.207 176.117 0.007 0.000 0.999 198 I CA -0.903 60.394 61.300 -0.006 0.000 1.124 198 I CB 2.007 39.996 38.000 -0.018 0.000 1.289 198 I HN 0.262 nan 8.210 nan 0.000 0.441 199 V N 5.214 125.131 119.914 0.005 0.000 2.347 199 V HA 0.377 4.497 4.120 0.001 0.000 0.280 199 V C 0.058 176.186 176.094 0.057 0.000 1.021 199 V CA -0.328 61.986 62.300 0.022 0.000 0.847 199 V CB 1.326 33.123 31.823 -0.044 0.000 0.990 199 V HN 0.875 nan 8.190 nan 0.000 0.444 200 S N 3.751 119.504 115.700 0.088 0.000 2.486 200 S HA 0.403 4.874 4.470 0.001 0.000 0.144 200 S C -0.068 174.629 174.600 0.162 0.000 1.542 200 S CA -0.583 57.690 58.200 0.122 0.000 1.262 200 S CB 0.252 63.501 63.200 0.081 0.000 1.462 200 S HN 0.569 nan 8.310 nan 0.000 0.381 201 M N 2.125 121.845 119.600 0.200 0.000 2.530 201 M HA 0.296 4.777 4.480 0.001 0.000 0.231 201 M C 1.535 178.070 176.300 0.392 0.000 1.180 201 M CA 0.422 55.884 55.300 0.270 0.000 0.985 201 M CB -0.410 32.355 32.600 0.275 0.000 1.623 201 M HN 0.900 nan 8.290 nan 0.000 0.475 202 G N 1.567 110.564 108.800 0.329 0.000 2.611 202 G HA2 -0.414 3.546 3.960 0.001 0.000 0.301 202 G HA3 -0.414 3.546 3.960 0.001 0.000 0.301 202 G C 0.881 175.948 174.900 0.279 0.000 1.233 202 G CA 0.493 45.795 45.100 0.337 0.000 0.993 202 G HN 0.498 nan 8.290 nan 0.000 0.553 203 A N -1.383 121.561 122.820 0.206 0.000 2.024 203 A HA -0.025 4.295 4.320 0.001 0.000 0.220 203 A C 2.094 179.625 177.584 -0.088 0.000 1.164 203 A CA 2.224 54.232 52.037 -0.047 0.000 0.643 203 A CB -0.528 18.276 19.000 -0.326 0.000 0.806 203 A HN 0.731 nan 8.150 nan 0.000 0.451 204 W N 0.138 121.512 121.300 0.123 0.000 2.825 204 W HA -0.016 4.644 4.660 0.001 0.000 0.243 204 W C 1.470 178.047 176.519 0.098 0.000 1.293 204 W CA 0.566 57.975 57.345 0.106 0.000 1.403 204 W CB -0.715 28.812 29.460 0.112 0.000 1.134 204 W HN 0.594 nan 8.180 nan 0.000 0.666 205 N N 0.377 119.233 118.700 0.260 0.000 2.309 205 N HA -0.161 4.579 4.740 0.001 0.000 0.182 205 N C 2.008 177.588 175.510 0.116 0.000 1.018 205 N CA 1.653 54.809 53.050 0.176 0.000 0.876 205 N CB -0.111 38.454 38.487 0.130 0.000 0.972 205 N HN -0.062 nan 8.380 nan 0.000 0.434 206 S N 0.462 116.209 115.700 0.078 0.000 2.474 206 S HA -0.025 4.445 4.470 0.001 0.000 0.235 206 S C 1.440 176.069 174.600 0.048 0.000 0.997 206 S CA 0.779 59.000 58.200 0.034 0.000 0.949 206 S CB 0.058 63.247 63.200 -0.019 0.000 0.766 206 S HN 0.267 nan 8.310 nan 0.000 0.517 207 K N -0.468 119.987 120.400 0.092 0.000 2.399 207 K HA 0.356 4.676 4.320 0.001 0.000 0.196 207 K C 0.554 177.241 176.600 0.145 0.000 1.103 207 K CA 0.035 56.387 56.287 0.109 0.000 0.986 207 K CB 0.202 32.780 32.500 0.130 0.000 0.952 207 K HN 0.209 nan 8.250 nan 0.000 0.541 208 L N 0.563 121.897 121.223 0.184 0.000 2.731 208 L HA 0.186 4.527 4.340 0.001 0.000 0.240 208 L C 1.452 178.445 176.870 0.205 0.000 1.120 208 L CA 0.568 55.541 54.840 0.221 0.000 0.913 208 L CB 0.137 42.371 42.059 0.292 0.000 1.213 208 L HN 0.037 nan 8.230 nan 0.000 0.515 209 L N -0.437 120.865 121.223 0.131 0.000 2.275 209 L HA -0.138 4.203 4.340 0.001 0.000 0.215 209 L C 2.462 179.379 176.870 0.079 0.000 1.119 209 L CA 1.230 56.114 54.840 0.073 0.000 0.790 209 L CB -0.452 41.628 42.059 0.035 0.000 0.919 209 L HN 0.448 nan 8.230 nan 0.000 0.443 210 S N -0.836 114.921 115.700 0.095 0.000 2.419 210 S HA -0.135 4.335 4.470 0.001 0.000 0.233 210 S C 1.814 176.486 174.600 0.119 0.000 1.016 210 S CA 0.568 58.821 58.200 0.089 0.000 0.974 210 S CB -0.193 63.054 63.200 0.078 0.000 0.786 210 S HN 0.309 nan 8.310 nan 0.000 0.492 211 K N 1.134 121.635 120.400 0.168 0.000 2.362 211 K HA 0.201 4.521 4.320 0.001 0.000 0.200 211 K C 1.135 177.864 176.600 0.216 0.000 1.046 211 K CA 0.508 56.932 56.287 0.229 0.000 0.952 211 K CB -0.379 32.351 32.500 0.382 0.000 0.753 211 K HN 0.484 nan 8.250 nan 0.000 0.466 212 L N 0.667 121.971 121.223 0.136 0.000 2.872 212 L HA 0.165 4.505 4.340 0.001 0.000 0.245 212 L C 0.241 177.260 176.870 0.249 0.000 1.211 212 L CA -0.182 54.732 54.840 0.124 0.000 1.013 212 L CB -0.573 41.499 42.059 0.023 0.000 1.326 212 L HN 0.316 nan 8.230 nan 0.000 0.525 213 N N 0.897 119.700 118.700 0.171 0.000 2.747 213 N HA -0.192 4.548 4.740 0.001 0.000 0.249 213 N C -0.554 175.021 175.510 0.109 0.000 1.107 213 N CA 0.005 53.144 53.050 0.149 0.000 0.707 213 N CB -0.470 38.124 38.487 0.177 0.000 1.054 213 N HN 0.308 nan 8.380 nan 0.000 0.555 214 L N 0.503 121.766 121.223 0.066 0.000 2.322 214 L HA 0.351 4.691 4.340 0.001 0.000 0.281 214 L C -0.085 176.787 176.870 0.002 0.000 1.014 214 L CA -0.625 54.207 54.840 -0.013 0.000 0.815 214 L CB 1.613 43.628 42.059 -0.073 0.000 1.247 214 L HN 0.026 nan 8.230 nan 0.000 0.421 215 D N 4.196 124.590 120.400 -0.010 0.000 2.683 215 D HA 0.364 5.005 4.640 0.001 0.000 0.309 215 D C -0.586 175.710 176.300 -0.008 0.000 1.238 215 D CA -0.141 53.859 54.000 0.000 0.000 0.936 215 D CB 0.210 41.013 40.800 0.005 0.000 1.001 215 D HN 0.239 nan 8.370 nan 0.000 0.505 216 I N 1.943 122.506 120.570 -0.011 0.000 2.354 216 I HA 0.327 4.497 4.170 0.001 0.000 0.292 216 I C -1.986 174.130 176.117 -0.001 0.000 0.989 216 I CA -2.188 59.105 61.300 -0.011 0.000 1.188 216 I CB 1.771 39.758 38.000 -0.022 0.000 1.342 216 I HN -0.010 nan 8.210 nan 0.000 0.457 217 P HA 0.285 nan 4.420 nan 0.000 0.270 217 P C -1.098 176.208 177.300 0.010 0.000 1.242 217 P CA 0.135 63.238 63.100 0.005 0.000 0.768 217 P CB 0.356 32.060 31.700 0.007 0.000 0.820 218 L N 3.273 124.499 121.223 0.005 0.000 2.409 218 L HA 0.455 4.796 4.340 0.001 0.000 0.272 218 L C -0.211 176.653 176.870 -0.010 0.000 0.980 218 L CA -0.813 54.034 54.840 0.012 0.000 0.826 218 L CB 2.439 44.506 42.059 0.014 0.000 1.268 218 L HN 0.195 nan 8.230 nan 0.000 0.407 219 Q N 5.074 124.878 119.800 0.006 0.000 2.357 219 Q HA 0.495 4.835 4.340 0.001 0.000 0.266 219 Q C -2.675 173.261 176.000 -0.107 0.000 1.021 219 Q CA -1.780 53.967 55.803 -0.093 0.000 0.784 219 Q CB 2.262 30.927 28.738 -0.121 0.000 1.243 219 Q HN 0.160 nan 8.270 nan 0.000 0.465 220 P HA 0.221 nan 4.420 nan 0.000 0.279 220 P C -1.419 175.703 177.300 -0.297 0.000 1.239 220 P CA -0.015 63.004 63.100 -0.135 0.000 0.789 220 P CB 0.515 32.105 31.700 -0.184 0.000 0.933 221 Y N 0.446 120.692 120.300 -0.090 0.000 2.462 221 Y HA 0.448 4.998 4.550 0.000 0.000 0.346 221 Y C 0.777 176.551 175.900 -0.210 0.000 0.976 221 Y CA -0.907 57.087 58.100 -0.178 0.000 1.044 221 Y CB 2.185 40.513 38.460 -0.220 0.000 1.230 221 Y HN 0.163 nan 8.280 nan 0.000 0.455 222 R N 3.085 123.532 120.500 -0.089 0.000 2.216 222 R HA 0.307 4.648 4.340 0.001 0.000 0.332 222 R C -1.249 174.936 176.300 -0.191 0.000 1.056 222 R CA -0.351 55.687 56.100 -0.104 0.000 0.901 222 R CB 0.433 30.689 30.300 -0.073 0.000 1.039 222 R HN 0.606 nan 8.270 nan 0.000 0.456 223 Q N 4.252 123.934 119.800 -0.198 0.000 2.325 223 Q HA 0.264 4.605 4.340 0.001 0.000 0.270 223 Q C -0.497 175.474 176.000 -0.048 0.000 1.020 223 Q CA -0.730 54.912 55.803 -0.267 0.000 0.785 223 Q CB 2.144 30.489 28.738 -0.656 0.000 1.259 223 Q HN 0.586 nan 8.270 nan 0.000 0.452 224 V N -0.388 119.554 119.914 0.046 0.000 2.975 224 V HA 0.930 5.050 4.120 0.001 0.000 0.318 224 V C 0.080 176.304 176.094 0.217 0.000 1.077 224 V CA -0.826 61.594 62.300 0.199 0.000 1.000 224 V CB 1.809 33.812 31.823 0.300 0.000 1.066 224 V HN 0.494 nan 8.190 nan 0.000 0.452 225 V N -0.779 119.269 119.914 0.223 0.000 3.007 225 V HA 1.048 5.168 4.120 0.001 0.000 0.311 225 V C 0.069 176.129 176.094 -0.057 0.000 1.120 225 V CA 0.036 62.374 62.300 0.062 0.000 0.980 225 V CB 1.227 33.015 31.823 -0.059 0.000 1.033 225 V HN 1.529 nan 8.190 nan 0.000 0.429 226 G N 1.376 110.080 108.800 -0.161 0.000 2.571 226 G HA2 0.740 4.700 3.960 0.001 0.000 0.304 226 G HA3 0.740 4.700 3.960 0.001 0.000 0.304 226 G C -1.777 172.777 174.900 -0.578 0.000 1.314 226 G CA -0.700 44.120 45.100 -0.467 0.000 0.975 226 G HN 0.591 nan 8.290 nan 0.000 0.485 227 F N 0.659 120.261 119.950 -0.580 0.000 2.411 227 F HA 0.597 5.124 4.527 0.001 0.000 0.352 227 F C -0.399 175.072 175.800 -0.548 0.000 1.123 227 F CA -0.442 57.351 58.000 -0.345 0.000 1.044 227 F CB 1.763 40.624 39.000 -0.233 0.000 1.135 227 F HN 0.207 nan 8.300 nan 0.000 0.461 228 F N 1.032 121.023 119.950 0.069 0.000 2.508 228 F HA 0.362 4.890 4.527 0.001 0.000 0.325 228 F C 0.208 176.007 175.800 -0.001 0.000 1.090 228 F CA -1.249 56.758 58.000 0.012 0.000 0.945 228 F CB 1.430 40.407 39.000 -0.038 0.000 1.156 228 F HN 0.300 nan 8.300 nan 0.000 0.463 229 E N 1.672 121.969 120.200 0.162 0.000 2.417 229 E HA 0.324 4.675 4.350 0.001 0.000 0.261 229 E C -1.063 175.571 176.600 0.057 0.000 1.000 229 E CA 0.346 56.798 56.400 0.087 0.000 0.919 229 E CB 0.463 30.201 29.700 0.062 0.000 0.955 229 E HN 0.571 nan 8.360 nan 0.000 0.455 230 S N 3.166 118.883 115.700 0.029 0.000 2.627 230 S HA 0.219 4.689 4.470 0.001 0.000 0.283 230 S C -1.246 173.394 174.600 0.066 0.000 1.127 230 S CA -1.003 57.181 58.200 -0.026 0.000 0.863 230 S CB 1.208 64.319 63.200 -0.150 0.000 1.121 230 S HN 0.621 nan 8.310 nan 0.000 0.479 231 D N 1.584 122.072 120.400 0.146 0.000 2.348 231 D HA 0.069 4.710 4.640 0.001 0.000 0.259 231 D C 0.875 177.270 176.300 0.157 0.000 1.296 231 D CA 0.078 54.170 54.000 0.152 0.000 0.931 231 D CB 0.432 41.333 40.800 0.168 0.000 1.067 231 D HN 0.354 nan 8.370 nan 0.000 0.503 232 E N 1.734 121.986 120.200 0.087 0.000 2.333 232 E HA -0.142 4.208 4.350 0.001 0.000 0.198 232 E C 1.612 178.231 176.600 0.032 0.000 1.007 232 E CA 0.603 57.042 56.400 0.065 0.000 0.845 232 E CB -0.067 29.665 29.700 0.053 0.000 0.766 232 E HN 0.579 nan 8.360 nan 0.000 0.507 233 S N -0.305 115.402 115.700 0.013 0.000 2.562 233 S HA 0.064 4.534 4.470 0.001 0.000 0.221 233 S C 1.527 176.089 174.600 -0.064 0.000 0.975 233 S CA 0.344 58.538 58.200 -0.011 0.000 0.918 233 S CB 0.213 63.407 63.200 -0.009 0.000 0.772 233 S HN 0.128 nan 8.310 nan 0.000 0.531 234 K N -0.860 119.451 120.400 -0.149 0.000 2.504 234 K HA 0.245 4.566 4.320 0.001 0.000 0.203 234 K C 0.085 176.280 176.600 -0.675 0.000 1.350 234 K CA 0.246 56.292 56.287 -0.402 0.000 0.953 234 K CB 0.340 32.450 32.500 -0.649 0.000 1.243 234 K HN 0.413 nan 8.250 nan 0.000 0.534 235 Y N 0.731 120.867 120.300 -0.274 0.000 2.584 235 Y HA 0.265 4.816 4.550 0.000 0.000 0.254 235 Y C 0.654 176.441 175.900 -0.189 0.000 1.177 235 Y CA -0.477 57.282 58.100 -0.568 0.000 1.216 235 Y CB 1.052 39.140 38.460 -0.621 0.000 1.172 235 Y HN -0.154 nan 8.280 nan 0.000 0.529 236 S N 0.624 116.352 115.700 0.046 0.000 2.584 236 S HA 0.032 4.502 4.470 0.001 0.000 0.273 236 S C 1.296 175.946 174.600 0.083 0.000 1.311 236 S CA -0.364 57.869 58.200 0.054 0.000 1.034 236 S CB 0.729 63.963 63.200 0.057 0.000 0.939 236 S HN 0.518 nan 8.310 nan 0.000 0.513 237 N N 2.702 121.395 118.700 -0.013 0.000 2.309 237 N HA -0.109 4.631 4.740 0.001 0.000 0.182 237 N C 0.848 176.428 175.510 0.117 0.000 1.018 237 N CA 1.694 54.757 53.050 0.021 0.000 0.876 237 N CB -0.165 38.291 38.487 -0.052 0.000 0.972 237 N HN 0.616 nan 8.380 nan 0.000 0.434 238 D N -0.249 120.215 120.400 0.107 0.000 2.218 238 D HA -0.115 4.525 4.640 0.001 0.000 0.204 238 D C 0.871 177.231 176.300 0.101 0.000 0.976 238 D CA 0.666 54.730 54.000 0.107 0.000 0.853 238 D CB -0.007 40.847 40.800 0.090 0.000 0.939 238 D HN 0.369 nan 8.370 nan 0.000 0.481 239 I N 0.713 121.348 120.570 0.108 0.000 3.889 239 I HA 0.003 4.174 4.170 0.001 0.000 0.332 239 I C -0.597 175.613 176.117 0.156 0.000 1.493 239 I CA 0.018 61.381 61.300 0.106 0.000 1.158 239 I CB -0.204 37.843 38.000 0.078 0.000 1.117 239 I HN -0.217 nan 8.210 nan 0.000 0.411 240 D N 0.294 120.799 120.400 0.176 0.000 2.870 240 D HA -0.309 4.332 4.640 0.001 0.000 0.228 240 D C 0.135 176.606 176.300 0.286 0.000 1.147 240 D CA 0.704 54.835 54.000 0.218 0.000 0.757 240 D CB -1.737 39.182 40.800 0.199 0.000 1.091 240 D HN 0.351 nan 8.370 nan 0.000 0.429 241 F N 1.447 121.469 119.950 0.119 0.000 2.495 241 F HA 0.308 4.836 4.527 0.001 0.000 0.365 241 F C -1.690 174.119 175.800 0.015 0.000 1.090 241 F CA -1.111 56.923 58.000 0.057 0.000 1.235 241 F CB 0.890 39.908 39.000 0.030 0.000 1.119 241 F HN -0.157 nan 8.300 nan 0.000 0.562 242 P HA 0.295 nan 4.420 nan 0.000 0.281 242 P C -0.651 176.548 177.300 -0.168 0.000 1.281 242 P CA -0.415 62.501 63.100 -0.306 0.000 0.811 242 P CB 1.135 32.634 31.700 -0.336 0.000 1.154 243 G N -0.322 108.446 108.800 -0.053 0.000 2.537 243 G HA2 0.564 4.524 3.960 0.001 0.000 0.273 243 G HA3 0.564 4.524 3.960 0.001 0.000 0.273 243 G C -0.966 173.882 174.900 -0.087 0.000 1.189 243 G CA -0.462 44.555 45.100 -0.138 0.000 0.881 243 G HN 0.556 nan 8.290 nan 0.000 0.535 244 F N -1.808 117.961 119.950 -0.301 0.000 2.668 244 F HA 0.774 5.302 4.527 0.000 0.000 0.309 244 F C -0.795 174.858 175.800 -0.245 0.000 1.117 244 F CA -1.787 56.055 58.000 -0.262 0.000 0.951 244 F CB 2.260 41.105 39.000 -0.259 0.000 1.323 244 F HN 0.563 nan 8.300 nan 0.000 0.451 245 M N 4.126 123.705 119.600 -0.036 0.000 2.221 245 M HA 0.643 5.124 4.480 0.001 0.000 0.259 245 M C -2.057 174.213 176.300 -0.049 0.000 1.001 245 M CA -0.521 54.725 55.300 -0.090 0.000 1.009 245 M CB 1.766 34.309 32.600 -0.095 0.000 1.939 245 M HN 0.971 nan 8.290 nan 0.000 0.477 246 V N 0.798 120.620 119.914 -0.153 0.000 3.102 246 V HA 0.751 4.872 4.120 0.001 0.000 0.312 246 V C -1.297 174.738 176.094 -0.098 0.000 1.135 246 V CA -0.627 61.521 62.300 -0.254 0.000 1.022 246 V CB 2.148 33.447 31.823 -0.873 0.000 1.056 246 V HN 0.914 nan 8.190 nan 0.000 0.436 247 E N 1.187 121.396 120.200 0.014 0.000 2.185 247 E HA 0.662 5.012 4.350 0.001 0.000 0.261 247 E C -0.796 175.902 176.600 0.163 0.000 0.879 247 E CA -0.677 55.767 56.400 0.073 0.000 0.756 247 E CB 1.998 31.743 29.700 0.074 0.000 1.152 247 E HN 1.028 nan 8.360 nan 0.000 0.416 248 V N 1.442 121.502 119.914 0.244 0.000 3.204 248 V HA 0.557 4.678 4.120 0.001 0.000 0.316 248 V C -2.101 174.158 176.094 0.276 0.000 1.160 248 V CA -1.854 60.640 62.300 0.323 0.000 1.044 248 V CB 0.996 33.063 31.823 0.407 0.000 1.136 248 V HN 0.548 nan 8.190 nan 0.000 0.455 249 P HA -0.176 nan 4.420 nan 0.000 0.216 249 P C 1.007 178.423 177.300 0.193 0.000 1.154 249 P CA 2.165 65.391 63.100 0.211 0.000 0.865 249 P CB -0.130 31.696 31.700 0.211 0.000 0.789 250 N N -1.183 117.667 118.700 0.249 0.000 2.314 250 N HA 0.133 4.873 4.740 0.001 0.000 0.200 250 N C 0.750 176.434 175.510 0.290 0.000 1.135 250 N CA 0.892 54.085 53.050 0.238 0.000 0.835 250 N CB 0.252 38.877 38.487 0.229 0.000 0.989 250 N HN 0.166 nan 8.380 nan 0.000 0.478 251 G N 0.136 109.090 108.800 0.257 0.000 2.293 251 G HA2 0.092 4.052 3.960 0.001 0.000 0.282 251 G HA3 0.092 4.052 3.960 0.001 0.000 0.282 251 G C -1.793 173.190 174.900 0.137 0.000 1.299 251 G CA -0.825 44.381 45.100 0.176 0.000 1.018 251 G HN 0.124 nan 8.290 nan 0.000 0.478 252 I N 0.549 121.107 120.570 -0.020 0.000 2.412 252 I HA 0.595 4.766 4.170 0.001 0.000 0.296 252 I C -0.784 175.261 176.117 -0.119 0.000 0.987 252 I CA -0.709 60.544 61.300 -0.078 0.000 1.180 252 I CB 1.639 39.511 38.000 -0.212 0.000 1.340 252 I HN 0.473 nan 8.210 nan 0.000 0.455 253 Y N 5.061 125.297 120.300 -0.106 0.000 2.536 253 Y HA 0.546 5.096 4.550 0.001 0.000 0.347 253 Y C -0.654 175.084 175.900 -0.270 0.000 1.000 253 Y CA -0.745 57.209 58.100 -0.245 0.000 1.051 253 Y CB 2.046 40.069 38.460 -0.727 0.000 1.259 253 Y HN 0.424 nan 8.280 nan 0.000 0.468 254 Y N -0.739 119.415 120.300 -0.243 0.000 2.524 254 Y HA 0.992 5.542 4.550 0.000 0.000 0.347 254 Y C -0.466 174.949 175.900 -0.808 0.000 1.005 254 Y CA -1.689 56.077 58.100 -0.556 0.000 1.025 254 Y CB 1.684 39.849 38.460 -0.491 0.000 1.275 254 Y HN 0.699 nan 8.280 nan 0.000 0.460 255 G N 1.307 109.148 108.800 -1.598 0.000 2.682 255 G HA2 0.692 4.652 3.960 0.001 0.000 0.290 255 G HA3 0.692 4.652 3.960 0.001 0.000 0.290 255 G C -2.363 171.805 174.900 -1.221 0.000 1.425 255 G CA -1.138 43.116 45.100 -1.410 0.000 0.807 255 G HN 0.551 nan 8.290 nan 0.000 0.482 256 F N 0.456 120.260 119.950 -0.244 0.000 2.576 256 F HA 0.602 5.130 4.527 0.001 0.000 0.313 256 F C -1.990 173.883 175.800 0.121 0.000 1.078 256 F CA -1.897 56.094 58.000 -0.015 0.000 0.921 256 F CB 2.992 42.019 39.000 0.045 0.000 1.232 256 F HN 0.229 nan 8.300 nan 0.000 0.459 257 P HA 0.051 nan 4.420 nan 0.000 0.274 257 P C -0.562 176.627 177.300 -0.185 0.000 1.256 257 P CA -0.337 62.855 63.100 0.154 0.000 0.795 257 P CB 1.331 33.092 31.700 0.103 0.000 1.038 258 S N 0.434 116.082 115.700 -0.088 0.000 2.528 258 S HA 0.331 4.801 4.470 0.001 0.000 0.277 258 S C -0.877 173.623 174.600 -0.167 0.000 1.297 258 S CA -0.407 57.772 58.200 -0.035 0.000 1.052 258 S CB -1.039 62.194 63.200 0.056 0.000 0.917 258 S HN 0.200 nan 8.310 nan 0.000 0.492 259 F N 2.818 122.879 119.950 0.185 0.000 2.426 259 F HA 0.498 5.026 4.527 0.000 0.000 0.348 259 F C 1.372 177.234 175.800 0.103 0.000 1.124 259 F CA -0.208 57.888 58.000 0.160 0.000 1.008 259 F CB 1.482 40.606 39.000 0.206 0.000 1.139 259 F HN 0.858 nan 8.300 nan 0.000 0.452 260 G N 2.151 111.095 108.800 0.240 0.000 2.341 260 G HA2 -0.021 3.939 3.960 0.001 0.000 0.292 260 G HA3 -0.021 3.939 3.960 0.001 0.000 0.292 260 G C 1.051 176.013 174.900 0.103 0.000 1.021 260 G CA 0.552 45.736 45.100 0.140 0.000 0.905 260 G HN 1.775 nan 8.290 nan 0.000 0.508 261 G N -2.263 106.598 108.800 0.102 0.000 2.153 261 G HA2 -0.177 3.783 3.960 0.001 0.000 0.252 261 G HA3 -0.177 3.783 3.960 0.001 0.000 0.252 261 G C 2.014 176.959 174.900 0.075 0.000 0.994 261 G CA 1.640 46.785 45.100 0.076 0.000 0.698 261 G HN 2.300 nan 8.290 nan 0.000 0.521 262 C N -0.753 118.614 119.300 0.111 0.000 2.456 262 C HA 0.552 5.012 4.460 0.001 0.000 0.279 262 C C 1.808 176.892 174.990 0.156 0.000 1.427 262 C CA 0.310 59.381 59.018 0.089 0.000 1.778 262 C CB -1.172 26.642 27.740 0.124 0.000 1.842 262 C HN 2.474 nan 8.230 nan 0.000 0.531 263 G N 0.170 109.075 108.800 0.175 0.000 2.663 263 G HA2 0.025 3.986 3.960 0.001 0.000 0.686 263 G HA3 0.025 3.986 3.960 0.001 0.000 0.686 263 G C -0.870 174.165 174.900 0.224 0.000 1.246 263 G CA -0.230 44.980 45.100 0.183 0.000 0.795 263 G HN 1.084 nan 8.290 nan 0.000 0.627 264 L N 0.468 121.779 121.223 0.147 0.000 2.416 264 L HA 0.631 4.971 4.340 0.001 0.000 0.272 264 L C 0.749 177.707 176.870 0.147 0.000 1.161 264 L CA -0.300 54.623 54.840 0.138 0.000 0.845 264 L CB 0.472 42.541 42.059 0.017 0.000 1.119 264 L HN 0.718 nan 8.230 nan 0.000 0.464 265 K N 5.150 125.589 120.400 0.066 0.000 2.206 265 K HA 0.555 4.875 4.320 0.001 0.000 0.264 265 K C -1.596 175.003 176.600 -0.002 0.000 0.967 265 K CA -0.759 55.393 56.287 -0.225 0.000 0.844 265 K CB 1.494 33.657 32.500 -0.562 0.000 1.099 265 K HN 0.569 nan 8.250 nan 0.000 0.441 266 L N 2.277 123.481 121.223 -0.032 0.000 2.409 266 L HA 0.743 5.084 4.340 0.001 0.000 0.262 266 L C -1.041 175.713 176.870 -0.193 0.000 0.992 266 L CA -0.107 54.687 54.840 -0.077 0.000 0.817 266 L CB 2.370 44.486 42.059 0.096 0.000 1.350 266 L HN 0.758 nan 8.230 nan 0.000 0.411 267 G N 1.412 109.879 108.800 -0.554 0.000 2.667 267 G HA2 0.418 4.378 3.960 0.001 0.000 0.298 267 G HA3 0.418 4.378 3.960 0.001 0.000 0.298 267 G C -2.408 172.263 174.900 -0.382 0.000 1.377 267 G CA -0.406 44.348 45.100 -0.577 0.000 0.964 267 G HN 0.451 nan 8.290 nan 0.000 0.493 268 Y N 1.463 121.639 120.300 -0.205 0.000 2.367 268 Y HA 0.413 4.963 4.550 0.001 0.000 0.342 268 Y C 1.033 176.884 175.900 -0.082 0.000 0.979 268 Y CA -1.072 56.825 58.100 -0.340 0.000 1.161 268 Y CB 1.388 39.712 38.460 -0.227 0.000 1.155 268 Y HN 0.748 nan 8.280 nan 0.000 0.503 269 H N 2.291 121.258 119.070 -0.171 0.000 2.415 269 H HA -0.017 4.539 4.556 0.001 0.000 0.297 269 H C 1.968 177.105 175.328 -0.319 0.000 1.048 269 H CA 2.154 58.168 56.048 -0.057 0.000 1.365 269 H CB 0.350 30.133 29.762 0.036 0.000 1.421 269 H HN 0.691 nan 8.280 nan 0.000 0.533 270 T N -2.331 111.840 114.554 -0.638 0.000 3.055 270 T HA -0.028 4.322 4.350 0.001 0.000 0.265 270 T C 0.383 174.729 174.700 -0.590 0.000 1.111 270 T CA 0.089 61.826 62.100 -0.604 0.000 1.118 270 T CB -0.369 68.240 68.868 -0.431 0.000 0.909 270 T HN 0.139 nan 8.240 nan 0.000 0.501 271 F N 0.574 119.936 119.950 -0.980 0.000 2.563 271 F HA 0.718 5.245 4.527 0.000 0.000 0.316 271 F C -0.120 175.426 175.800 -0.423 0.000 1.076 271 F CA -0.445 57.192 58.000 -0.605 0.000 0.921 271 F CB 1.831 40.560 39.000 -0.451 0.000 1.209 271 F HN 0.257 nan 8.300 nan 0.000 0.462 272 G N 3.485 111.383 108.800 -1.505 0.000 2.547 272 G HA2 0.443 4.403 3.960 0.001 0.000 0.291 272 G HA3 0.443 4.403 3.960 0.001 0.000 0.291 272 G C -2.250 172.131 174.900 -0.866 0.000 1.471 272 G CA -0.968 43.486 45.100 -1.075 0.000 0.798 272 G HN 0.599 nan 8.290 nan 0.000 0.504 273 Q N 0.652 120.121 119.800 -0.550 0.000 2.261 273 Q HA 0.412 4.753 4.340 0.001 0.000 0.252 273 Q C 0.027 175.872 176.000 -0.258 0.000 0.915 273 Q CA -0.059 55.523 55.803 -0.368 0.000 0.915 273 Q CB 1.405 29.916 28.738 -0.378 0.000 1.204 273 Q HN 0.405 nan 8.270 nan 0.000 0.421 274 K N 2.699 122.923 120.400 -0.293 0.000 2.379 274 K HA 0.328 4.648 4.320 0.001 0.000 0.284 274 K C -0.360 176.064 176.600 -0.293 0.000 1.044 274 K CA -0.099 55.911 56.287 -0.461 0.000 0.974 274 K CB 0.085 32.352 32.500 -0.387 0.000 0.962 274 K HN 0.501 nan 8.250 nan 0.000 0.474 275 I N -1.909 118.487 120.570 -0.290 0.000 3.354 275 I HA 0.402 4.572 4.170 0.001 0.000 0.316 275 I C -0.924 175.088 176.117 -0.176 0.000 1.182 275 I CA -0.962 60.230 61.300 -0.180 0.000 0.942 275 I CB 1.526 39.450 38.000 -0.128 0.000 1.299 275 I HN 0.351 nan 8.210 nan 0.000 0.473 276 D N 2.369 122.692 120.400 -0.127 0.000 2.217 276 D HA 0.385 5.025 4.640 0.001 0.000 0.243 276 D C -1.980 174.226 176.300 -0.157 0.000 1.054 276 D CA -1.966 51.958 54.000 -0.127 0.000 0.838 276 D CB 2.672 43.433 40.800 -0.065 0.000 1.162 276 D HN 0.427 nan 8.370 nan 0.000 0.472 277 P HA -0.098 nan 4.420 nan 0.000 0.223 277 P C 0.398 177.618 177.300 -0.132 0.000 1.144 277 P CA 0.831 63.656 63.100 -0.458 0.000 0.783 277 P CB 0.598 31.574 31.700 -1.208 0.000 0.771 278 D N -0.794 119.620 120.400 0.024 0.000 2.354 278 D HA -0.003 4.637 4.640 0.001 0.000 0.209 278 D C 1.488 177.858 176.300 0.117 0.000 1.015 278 D CA 1.235 55.350 54.000 0.192 0.000 0.867 278 D CB 0.089 41.021 40.800 0.220 0.000 0.933 278 D HN 0.331 nan 8.370 nan 0.000 0.520 279 T N -2.022 112.563 114.554 0.052 0.000 3.091 279 T HA 0.228 4.579 4.350 0.001 0.000 0.277 279 T C 0.831 175.550 174.700 0.032 0.000 0.996 279 T CA -0.441 61.685 62.100 0.043 0.000 0.897 279 T CB 0.196 69.081 68.868 0.030 0.000 1.109 279 T HN 0.013 nan 8.240 nan 0.000 0.534 280 I N 2.531 123.113 120.570 0.019 0.000 2.710 280 I HA 0.140 4.310 4.170 0.001 0.000 0.286 280 I C 0.154 176.297 176.117 0.043 0.000 1.181 280 I CA -0.127 61.185 61.300 0.021 0.000 1.430 280 I CB 0.513 38.509 38.000 -0.006 0.000 1.367 280 I HN 0.282 nan 8.210 nan 0.000 0.577 281 N N 6.684 125.419 118.700 0.059 0.000 2.415 281 N HA 0.169 4.910 4.740 0.001 0.000 0.246 281 N C 0.196 175.734 175.510 0.046 0.000 1.078 281 N CA -0.581 52.491 53.050 0.036 0.000 0.942 281 N CB 0.482 38.971 38.487 0.003 0.000 1.140 281 N HN 0.577 nan 8.380 nan 0.000 0.501 282 R N 2.010 122.534 120.500 0.041 0.000 2.423 282 R HA 0.010 4.350 4.340 0.001 0.000 0.248 282 R C -0.234 176.109 176.300 0.070 0.000 1.019 282 R CA 0.203 56.340 56.100 0.060 0.000 1.119 282 R CB -0.011 30.313 30.300 0.041 0.000 1.176 282 R HN 0.639 nan 8.270 nan 0.000 0.526 283 E N 1.051 121.277 120.200 0.044 0.000 2.156 283 E HA 0.082 4.432 4.350 0.001 0.000 0.279 283 E C -1.201 175.450 176.600 0.084 0.000 0.965 283 E CA -0.651 55.784 56.400 0.057 0.000 0.789 283 E CB 0.726 30.428 29.700 0.005 0.000 1.098 283 E HN -0.055 nan 8.360 nan 0.000 0.397 284 F N 3.985 123.941 119.950 0.012 0.000 2.456 284 F HA 0.421 4.948 4.527 0.001 0.000 0.358 284 F C 1.142 176.948 175.800 0.011 0.000 1.095 284 F CA 1.137 59.154 58.000 0.029 0.000 1.216 284 F CB 0.970 39.993 39.000 0.039 0.000 1.125 284 F HN 0.694 nan 8.300 nan 0.000 0.549 285 G N 3.395 111.883 108.800 -0.520 0.000 2.179 285 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 285 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 285 G C 0.689 175.478 174.900 -0.184 0.000 0.990 285 G CA 0.291 45.231 45.100 -0.267 0.000 0.646 285 G HN 1.462 nan 8.290 nan 0.000 0.517 286 V N -2.755 116.998 119.914 -0.268 0.000 2.970 286 V HA 0.365 4.485 4.120 0.001 0.000 0.260 286 V C 0.991 176.811 176.094 -0.456 0.000 1.100 286 V CA 0.890 62.964 62.300 -0.377 0.000 1.122 286 V CB -0.762 30.742 31.823 -0.532 0.000 0.721 286 V HN 0.422 nan 8.190 nan 0.000 0.483 287 Y N 0.616 120.868 120.300 -0.081 0.000 2.393 287 Y HA 0.575 5.126 4.550 0.001 0.000 0.341 287 Y C -1.442 174.427 175.900 -0.053 0.000 0.988 287 Y CA -2.743 55.331 58.100 -0.043 0.000 1.078 287 Y CB 1.575 40.024 38.460 -0.018 0.000 1.203 287 Y HN -0.149 nan 8.280 nan 0.000 0.453 288 P HA -0.140 nan 4.420 nan 0.000 0.220 288 P C 0.279 177.623 177.300 0.073 0.000 1.148 288 P CA 1.467 64.612 63.100 0.074 0.000 0.803 288 P CB 0.512 32.250 31.700 0.063 0.000 0.782 289 E N 0.217 120.482 120.200 0.107 0.000 2.153 289 E HA -0.159 4.191 4.350 0.001 0.000 0.194 289 E C 1.737 178.406 176.600 0.115 0.000 0.988 289 E CA 1.065 57.530 56.400 0.108 0.000 0.811 289 E CB -0.828 28.972 29.700 0.167 0.000 0.746 289 E HN 0.234 nan 8.360 nan 0.000 0.466 290 D N 0.656 121.081 120.400 0.042 0.000 2.160 290 D HA -0.246 4.394 4.640 0.001 0.000 0.189 290 D C 1.881 178.178 176.300 -0.004 0.000 1.003 290 D CA 1.678 55.587 54.000 -0.151 0.000 0.846 290 D CB -0.188 40.209 40.800 -0.672 0.000 0.949 290 D HN 0.328 nan 8.370 nan 0.000 0.446 291 E N -0.114 120.113 120.200 0.046 0.000 2.140 291 E HA -0.087 4.263 4.350 0.001 0.000 0.191 291 E C 2.029 178.760 176.600 0.219 0.000 0.973 291 E CA 0.848 57.418 56.400 0.284 0.000 0.829 291 E CB 0.134 30.016 29.700 0.304 0.000 0.781 291 E HN 0.232 nan 8.360 nan 0.000 0.466 292 S N 0.576 116.352 115.700 0.127 0.000 2.370 292 S HA -0.204 4.266 4.470 0.001 0.000 0.226 292 S C 1.674 176.313 174.600 0.064 0.000 1.033 292 S CA 1.602 59.851 58.200 0.081 0.000 1.011 292 S CB -0.749 62.480 63.200 0.047 0.000 0.852 292 S HN 0.324 nan 8.310 nan 0.000 0.457 293 N N 1.198 119.941 118.700 0.071 0.000 2.223 293 N HA 0.067 4.807 4.740 0.001 0.000 0.185 293 N C 1.718 177.287 175.510 0.097 0.000 1.016 293 N CA 1.291 54.347 53.050 0.010 0.000 0.863 293 N CB -0.295 38.184 38.487 -0.013 0.000 0.983 293 N HN 0.406 nan 8.380 nan 0.000 0.429 294 L N 0.466 121.795 121.223 0.178 0.000 2.068 294 L HA -0.029 4.311 4.340 0.001 0.000 0.204 294 L C 2.286 179.158 176.870 0.004 0.000 1.076 294 L CA 0.875 55.822 54.840 0.180 0.000 0.753 294 L CB -0.304 41.967 42.059 0.353 0.000 0.910 294 L HN 0.087 nan 8.230 nan 0.000 0.439 295 R N 0.247 120.743 120.500 -0.006 0.000 2.152 295 R HA -0.098 4.243 4.340 0.001 0.000 0.232 295 R C 2.403 178.649 176.300 -0.090 0.000 1.117 295 R CA 1.104 57.140 56.100 -0.107 0.000 0.981 295 R CB -0.424 29.856 30.300 -0.034 0.000 0.870 295 R HN 0.343 nan 8.270 nan 0.000 0.451 296 A N 0.869 123.666 122.820 -0.038 0.000 1.940 296 A HA -0.213 4.107 4.320 0.001 0.000 0.219 296 A C 1.913 179.456 177.584 -0.069 0.000 1.176 296 A CA 1.234 53.244 52.037 -0.046 0.000 0.631 296 A CB -0.541 18.453 19.000 -0.009 0.000 0.814 296 A HN 0.388 nan 8.150 nan 0.000 0.446 297 F N 0.331 120.126 119.950 -0.257 0.000 2.128 297 F HA -0.019 4.508 4.527 0.000 0.000 0.295 297 F C 1.899 177.601 175.800 -0.164 0.000 1.100 297 F CA 1.432 59.246 58.000 -0.309 0.000 1.260 297 F CB -0.244 38.198 39.000 -0.930 0.000 1.009 297 F HN 0.125 nan 8.300 nan 0.000 0.476 298 L N 0.718 121.851 121.223 -0.149 0.000 2.012 298 L HA -0.244 4.096 4.340 0.001 0.000 0.210 298 L C 2.589 179.281 176.870 -0.298 0.000 1.073 298 L CA 2.115 56.803 54.840 -0.253 0.000 0.748 298 L CB -1.163 40.701 42.059 -0.325 0.000 0.891 298 L HN 0.320 nan 8.230 nan 0.000 0.431 299 E N 0.077 120.123 120.200 -0.256 0.000 2.265 299 E HA -0.283 4.067 4.350 0.001 0.000 0.196 299 E C 1.857 178.277 176.600 -0.300 0.000 0.996 299 E CA 1.426 57.687 56.400 -0.232 0.000 0.832 299 E CB -0.105 29.490 29.700 -0.175 0.000 0.756 299 E HN 0.461 nan 8.360 nan 0.000 0.491 300 E N -0.035 119.910 120.200 -0.424 0.000 2.127 300 E HA -0.040 4.310 4.350 0.001 0.000 0.191 300 E C 0.940 177.030 176.600 -0.850 0.000 0.964 300 E CA 0.916 56.925 56.400 -0.652 0.000 0.832 300 E CB 0.009 29.214 29.700 -0.824 0.000 0.790 300 E HN 0.438 nan 8.360 nan 0.000 0.465 301 Y N -1.200 118.769 120.300 -0.552 0.000 2.535 301 Y HA 0.409 4.959 4.550 0.001 0.000 0.264 301 Y C 0.666 176.362 175.900 -0.340 0.000 1.087 301 Y CA 0.168 57.954 58.100 -0.524 0.000 1.285 301 Y CB 0.694 38.669 38.460 -0.808 0.000 1.200 301 Y HN -0.097 nan 8.280 nan 0.000 0.514 302 M N 1.701 121.182 119.600 -0.198 0.000 3.053 302 M HA 0.238 4.719 4.480 0.001 0.000 0.293 302 M C -2.158 174.065 176.300 -0.127 0.000 1.470 302 M CA -1.224 54.046 55.300 -0.051 0.000 0.582 302 M CB 1.370 33.958 32.600 -0.019 0.000 1.435 302 M HN -0.166 nan 8.290 nan 0.000 0.451 303 P HA -0.167 nan 4.420 nan 0.000 0.217 303 P C 1.298 178.549 177.300 -0.082 0.000 1.148 303 P CA 1.784 64.814 63.100 -0.118 0.000 0.828 303 P CB 0.061 31.699 31.700 -0.103 0.000 0.783 304 G N -0.366 108.452 108.800 0.030 0.000 2.679 304 G HA2 0.037 3.997 3.960 0.001 0.000 0.212 304 G HA3 0.037 3.997 3.960 0.001 0.000 0.212 304 G C 1.392 176.208 174.900 -0.140 0.000 1.137 304 G CA 0.613 45.772 45.100 0.098 0.000 0.787 304 G HN 0.441 nan 8.290 nan 0.000 0.534 305 A N -0.175 122.347 122.820 -0.498 0.000 2.470 305 A HA 0.283 4.603 4.320 0.001 0.000 0.251 305 A C 1.140 178.511 177.584 -0.355 0.000 1.245 305 A CA -0.358 51.293 52.037 -0.643 0.000 0.932 305 A CB -0.252 18.082 19.000 -1.111 0.000 1.037 305 A HN 0.346 nan 8.150 nan 0.000 0.522 306 N N 0.793 119.330 118.700 -0.272 0.000 2.878 306 N HA 0.185 4.925 4.740 0.001 0.000 0.282 306 N C 0.732 176.189 175.510 -0.089 0.000 1.284 306 N CA 0.062 52.966 53.050 -0.244 0.000 1.053 306 N CB -0.059 38.307 38.487 -0.202 0.000 1.382 306 N HN 0.432 nan 8.380 nan 0.000 0.529 307 G N -0.003 108.795 108.800 -0.002 0.000 2.543 307 G HA2 0.033 3.994 3.960 0.001 0.000 0.267 307 G HA3 0.033 3.994 3.960 0.001 0.000 0.267 307 G C -0.463 174.549 174.900 0.187 0.000 1.406 307 G CA -0.471 44.675 45.100 0.077 0.000 1.048 307 G HN 0.418 nan 8.290 nan 0.000 0.548 308 E N -0.879 119.399 120.200 0.129 0.000 2.414 308 E HA 0.091 4.441 4.350 0.001 0.000 0.263 308 E C -0.420 176.241 176.600 0.102 0.000 1.000 308 E CA -0.556 55.911 56.400 0.112 0.000 0.914 308 E CB 0.622 30.354 29.700 0.052 0.000 0.948 308 E HN 0.228 nan 8.360 nan 0.000 0.444 309 L N 5.397 126.644 121.223 0.041 0.000 2.456 309 L HA 0.061 4.401 4.340 0.001 0.000 0.277 309 L C 0.606 177.372 176.870 -0.174 0.000 1.124 309 L CA 0.646 55.361 54.840 -0.209 0.000 0.880 309 L CB 0.389 42.340 42.059 -0.181 0.000 1.192 309 L HN 0.583 nan 8.230 nan 0.000 0.463 310 K N 4.605 124.888 120.400 -0.195 0.000 2.186 310 K HA 0.088 4.409 4.320 0.001 0.000 0.202 310 K C 0.287 176.784 176.600 -0.170 0.000 1.052 310 K CA 0.613 56.822 56.287 -0.130 0.000 0.965 310 K CB 0.165 32.616 32.500 -0.083 0.000 0.746 310 K HN 0.673 nan 8.250 nan 0.000 0.457 311 R N -0.670 119.695 120.500 -0.226 0.000 2.824 311 R HA 0.253 4.593 4.340 0.001 0.000 0.267 311 R C -1.813 174.295 176.300 -0.321 0.000 1.035 311 R CA -0.529 55.430 56.100 -0.236 0.000 0.887 311 R CB 0.751 30.908 30.300 -0.239 0.000 1.262 311 R HN 0.100 nan 8.270 nan 0.000 0.487 312 G N 0.517 109.052 108.800 -0.441 0.000 2.605 312 G HA2 0.821 4.781 3.960 0.001 0.000 0.296 312 G HA3 0.821 4.781 3.960 0.001 0.000 0.296 312 G C -1.583 173.222 174.900 -0.159 0.000 1.304 312 G CA -0.334 44.315 45.100 -0.750 0.000 0.941 312 G HN 0.743 nan 8.290 nan 0.000 0.475 313 A N -0.315 122.526 122.820 0.035 0.000 2.515 313 A HA 0.767 5.088 4.320 0.001 0.000 0.298 313 A C -1.233 176.508 177.584 0.262 0.000 1.059 313 A CA -0.509 51.638 52.037 0.183 0.000 0.698 313 A CB 1.985 21.086 19.000 0.167 0.000 1.289 313 A HN 1.193 nan 8.150 nan 0.000 0.404 314 V N 0.733 120.811 119.914 0.273 0.000 2.459 314 V HA 0.664 4.784 4.120 0.001 0.000 0.295 314 V C 0.014 176.265 176.094 0.262 0.000 1.029 314 V CA -0.379 62.060 62.300 0.231 0.000 0.874 314 V CB 0.911 32.847 31.823 0.190 0.000 0.985 314 V HN 1.393 nan 8.190 nan 0.000 0.438 315 C N 6.162 125.540 119.300 0.131 0.000 3.291 315 C HA 0.812 5.272 4.460 0.001 0.000 0.316 315 C C -0.933 174.103 174.990 0.077 0.000 1.391 315 C CA -0.701 58.387 59.018 0.116 0.000 1.394 315 C CB 1.822 29.462 27.740 -0.167 0.000 1.744 315 C HN 0.891 nan 8.230 nan 0.000 0.461 316 M N 2.750 122.422 119.600 0.121 0.000 2.528 316 M HA 0.539 5.019 4.480 0.001 0.000 0.321 316 M C -1.495 174.983 176.300 0.297 0.000 1.153 316 M CA -0.401 54.970 55.300 0.118 0.000 0.951 316 M CB 1.849 34.477 32.600 0.045 0.000 1.705 316 M HN 0.617 nan 8.290 nan 0.000 0.451 317 Y N 0.143 120.487 120.300 0.073 0.000 2.487 317 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 317 Y C 0.004 175.976 175.900 0.121 0.000 1.076 317 Y CA -1.549 56.608 58.100 0.096 0.000 1.115 317 Y CB 2.227 40.720 38.460 0.055 0.000 1.235 317 Y HN 0.495 nan 8.280 nan 0.000 0.468 318 T N 3.893 118.607 114.554 0.267 0.000 2.963 318 T HA 0.368 4.718 4.350 0.001 0.000 0.328 318 T C -0.479 174.322 174.700 0.168 0.000 1.048 318 T CA -0.921 61.288 62.100 0.182 0.000 1.033 318 T CB 0.254 69.198 68.868 0.127 0.000 1.010 318 T HN 0.316 nan 8.240 nan 0.000 0.469 319 K N 2.263 122.791 120.400 0.212 0.000 2.110 319 K HA 0.632 4.953 4.320 0.001 0.000 0.263 319 K C 0.701 177.368 176.600 0.112 0.000 0.975 319 K CA -0.805 55.581 56.287 0.165 0.000 0.895 319 K CB 1.171 33.790 32.500 0.198 0.000 1.060 319 K HN 0.605 nan 8.250 nan 0.000 0.448 320 T N -1.389 113.216 114.554 0.084 0.000 2.923 320 T HA 0.289 4.639 4.350 0.001 0.000 0.281 320 T C 1.443 176.175 174.700 0.053 0.000 0.995 320 T CA -0.911 61.225 62.100 0.061 0.000 0.985 320 T CB 0.612 69.519 68.868 0.064 0.000 1.114 320 T HN 0.417 nan 8.240 nan 0.000 0.548 321 L N 0.565 121.813 121.223 0.041 0.000 2.141 321 L HA -0.008 4.332 4.340 0.001 0.000 0.209 321 L C 1.982 178.857 176.870 0.010 0.000 1.094 321 L CA 1.552 56.410 54.840 0.029 0.000 0.763 321 L CB -0.527 41.547 42.059 0.026 0.000 0.908 321 L HN 0.813 nan 8.230 nan 0.000 0.437 322 D N -1.674 118.733 120.400 0.012 0.000 2.349 322 D HA -0.065 4.576 4.640 0.001 0.000 0.214 322 D C 0.521 176.709 176.300 -0.187 0.000 1.063 322 D CA -0.098 53.879 54.000 -0.037 0.000 0.847 322 D CB -0.051 40.790 40.800 0.068 0.000 0.933 322 D HN 0.250 nan 8.370 nan 0.000 0.513 323 E N -0.601 119.554 120.200 -0.075 0.000 3.170 323 E HA -0.203 4.147 4.350 0.001 0.000 0.284 323 E C -0.449 176.172 176.600 0.034 0.000 0.967 323 E CA 0.615 56.996 56.400 -0.032 0.000 0.919 323 E CB -1.226 28.422 29.700 -0.088 0.000 1.469 323 E HN 0.558 nan 8.360 nan 0.000 0.444 324 H N -0.772 118.415 119.070 0.195 0.000 2.502 324 H HA 0.321 4.877 4.556 0.000 0.000 0.338 324 H C 0.731 176.180 175.328 0.202 0.000 1.155 324 H CA -0.497 55.673 56.048 0.204 0.000 1.237 324 H CB 0.488 30.350 29.762 0.166 0.000 1.534 324 H HN -0.138 nan 8.280 nan 0.000 0.523 325 F N 0.555 120.661 119.950 0.260 0.000 2.426 325 F HA 0.206 4.733 4.527 0.001 0.000 0.309 325 F C 1.017 176.724 175.800 -0.156 0.000 1.246 325 F CA -0.458 57.369 58.000 -0.289 0.000 1.229 325 F CB 0.058 38.550 39.000 -0.848 0.000 1.255 325 F HN 0.231 nan 8.300 nan 0.000 0.558 326 I N 2.464 122.938 120.570 -0.159 0.000 2.439 326 I HA 0.367 4.537 4.170 0.001 0.000 0.283 326 I C -1.007 175.028 176.117 -0.136 0.000 1.023 326 I CA -0.096 61.158 61.300 -0.076 0.000 1.100 326 I CB 1.201 39.143 38.000 -0.096 0.000 1.238 326 I HN 0.309 nan 8.210 nan 0.000 0.445 327 I N 5.596 126.163 120.570 -0.006 0.000 2.531 327 I HA 0.459 4.629 4.170 0.001 0.000 0.283 327 I C -1.197 174.953 176.117 0.054 0.000 1.083 327 I CA -0.175 61.128 61.300 0.005 0.000 1.071 327 I CB 1.637 39.636 38.000 -0.002 0.000 1.210 327 I HN 0.483 nan 8.210 nan 0.000 0.450 328 D N 4.611 125.026 120.400 0.026 0.000 2.764 328 D HA 0.455 5.095 4.640 0.001 0.000 0.293 328 D C -1.311 175.002 176.300 0.021 0.000 1.287 328 D CA -0.386 53.630 54.000 0.026 0.000 0.768 328 D CB 1.861 42.671 40.800 0.016 0.000 1.288 328 D HN 0.198 nan 8.370 nan 0.000 0.426 329 L N 1.416 122.655 121.223 0.028 0.000 2.418 329 L HA 0.266 4.606 4.340 0.001 0.000 0.265 329 L C 0.805 177.713 176.870 0.064 0.000 1.143 329 L CA -0.707 54.164 54.840 0.051 0.000 0.809 329 L CB 0.726 42.816 42.059 0.051 0.000 1.124 329 L HN 0.443 nan 8.230 nan 0.000 0.456 330 H N 4.809 123.882 119.070 0.005 0.000 2.964 330 H HA 0.020 4.576 4.556 0.001 0.000 0.328 330 H C -1.710 173.597 175.328 -0.034 0.000 1.030 330 H CA -1.446 54.600 56.048 -0.003 0.000 1.445 330 H CB 1.353 31.144 29.762 0.047 0.000 1.449 330 H HN 0.350 nan 8.280 nan 0.000 0.581 331 P HA -0.148 nan 4.420 nan 0.000 0.220 331 P C 0.326 177.669 177.300 0.071 0.000 1.144 331 P CA 1.424 64.534 63.100 0.016 0.000 0.800 331 P CB 0.426 32.079 31.700 -0.079 0.000 0.772 332 E N -2.096 118.229 120.200 0.209 0.000 2.413 332 E HA 0.044 4.394 4.350 0.001 0.000 0.203 332 E C 0.234 176.546 176.600 -0.479 0.000 0.957 332 E CA 0.095 56.362 56.400 -0.221 0.000 0.950 332 E CB 0.169 29.609 29.700 -0.434 0.000 0.957 332 E HN 0.447 nan 8.360 nan 0.000 0.497 333 H N 0.371 119.429 119.070 -0.020 0.000 2.860 333 H HA 0.139 4.695 4.556 0.001 0.000 0.312 333 H C 0.605 175.933 175.328 -0.001 0.000 0.995 333 H CA -0.393 55.598 56.048 -0.095 0.000 1.311 333 H CB 1.654 31.250 29.762 -0.275 0.000 1.478 333 H HN 0.022 nan 8.280 nan 0.000 0.508 334 S N 1.831 117.592 115.700 0.102 0.000 2.555 334 S HA -0.154 4.316 4.470 0.001 0.000 0.230 334 S C 1.054 175.693 174.600 0.064 0.000 0.978 334 S CA 0.588 58.831 58.200 0.072 0.000 0.934 334 S CB -0.132 63.096 63.200 0.047 0.000 0.766 334 S HN 0.627 nan 8.310 nan 0.000 0.533 335 N N 0.848 119.589 118.700 0.067 0.000 2.251 335 N HA 0.137 4.878 4.740 0.001 0.000 0.217 335 N C -0.537 174.991 175.510 0.030 0.000 1.124 335 N CA -0.222 52.852 53.050 0.040 0.000 0.843 335 N CB 0.305 38.809 38.487 0.028 0.000 1.024 335 N HN 0.314 nan 8.380 nan 0.000 0.501 336 V N 0.971 120.918 119.914 0.055 0.000 2.483 336 V HA 0.391 4.511 4.120 0.001 0.000 0.297 336 V C -0.474 175.660 176.094 0.067 0.000 1.027 336 V CA -0.899 61.428 62.300 0.044 0.000 0.855 336 V CB 2.043 33.892 31.823 0.045 0.000 0.995 336 V HN -0.078 nan 8.190 nan 0.000 0.424 337 V N 5.784 125.717 119.914 0.032 0.000 2.435 337 V HA 0.547 4.667 4.120 0.001 0.000 0.290 337 V C -0.279 175.826 176.094 0.017 0.000 1.030 337 V CA -0.603 61.714 62.300 0.028 0.000 0.881 337 V CB 1.887 33.718 31.823 0.015 0.000 0.983 337 V HN 0.572 nan 8.190 nan 0.000 0.445 338 I N 3.583 124.161 120.570 0.014 0.000 2.404 338 I HA 0.728 4.899 4.170 0.001 0.000 0.293 338 I C 0.251 176.370 176.117 0.004 0.000 0.992 338 I CA -0.540 60.760 61.300 0.000 0.000 1.149 338 I CB 1.619 39.604 38.000 -0.025 0.000 1.315 338 I HN 0.739 nan 8.210 nan 0.000 0.446 339 A N 5.235 128.072 122.820 0.029 0.000 2.466 339 A HA 0.885 5.206 4.320 0.001 0.000 0.291 339 A C -0.445 177.185 177.584 0.077 0.000 1.234 339 A CA -0.289 51.795 52.037 0.079 0.000 0.752 339 A CB 1.065 20.173 19.000 0.181 0.000 1.153 339 A HN 0.909 nan 8.150 nan 0.000 0.458 340 A N 0.774 123.467 122.820 -0.211 0.000 2.568 340 A HA 0.857 5.177 4.320 0.001 0.000 0.291 340 A C 0.712 177.980 177.584 -0.526 0.000 1.159 340 A CA -0.057 51.848 52.037 -0.220 0.000 0.679 340 A CB 0.183 19.147 19.000 -0.060 0.000 1.285 340 A HN 2.544 nan 8.150 nan 0.000 0.428 341 G N -1.229 107.427 108.800 -0.241 0.000 2.338 341 G HA2 -0.208 3.753 3.960 0.001 0.000 0.296 341 G HA3 -0.208 3.753 3.960 0.001 0.000 0.296 341 G C 0.122 174.884 174.900 -0.229 0.000 1.040 341 G CA 0.715 45.719 45.100 -0.159 0.000 1.004 341 G HN 0.976 nan 8.290 nan 0.000 0.509 342 F N 0.946 120.861 119.950 -0.058 0.000 2.771 342 F HA 0.146 4.673 4.527 0.001 0.000 0.299 342 F C 2.009 177.794 175.800 -0.026 0.000 1.177 342 F CA 0.791 58.647 58.000 -0.240 0.000 1.450 342 F CB 0.028 38.725 39.000 -0.505 0.000 1.114 342 F HN 0.363 nan 8.300 nan 0.000 0.587 343 S N 0.396 116.180 115.700 0.140 0.000 3.425 343 S HA -0.210 4.261 4.470 0.001 0.000 0.377 343 S C 1.637 176.214 174.600 -0.039 0.000 0.989 343 S CA 0.661 58.934 58.200 0.121 0.000 1.183 343 S CB -1.877 61.454 63.200 0.217 0.000 0.908 343 S HN 1.027 nan 8.310 nan 0.000 0.472 344 G N 0.615 109.224 108.800 -0.319 0.000 2.184 344 G HA2 -0.330 3.630 3.960 0.001 0.000 0.264 344 G HA3 -0.330 3.630 3.960 0.001 0.000 0.264 344 G C -0.077 174.664 174.900 -0.266 0.000 0.975 344 G CA 1.000 45.513 45.100 -0.978 0.000 0.642 344 G HN 1.580 nan 8.290 nan 0.000 0.536 345 H N -3.648 115.430 119.070 0.013 0.000 2.904 345 H HA 0.543 5.099 4.556 0.000 0.000 0.242 345 H C 1.494 177.101 175.328 0.465 0.000 1.193 345 H CA 0.496 56.653 56.048 0.182 0.000 0.946 345 H CB 0.225 30.115 29.762 0.213 0.000 2.135 345 H HN 0.327 nan 8.280 nan 0.000 0.652 346 G N -0.276 108.587 108.800 0.106 0.000 2.887 346 G HA2 -0.097 3.863 3.960 0.001 0.000 0.211 346 G HA3 -0.097 3.863 3.960 0.001 0.000 0.211 346 G C 0.943 175.793 174.900 -0.083 0.000 1.152 346 G CA -0.074 44.999 45.100 -0.046 0.000 0.769 346 G HN 0.380 nan 8.290 nan 0.000 0.541 347 F N 2.850 122.741 119.950 -0.099 0.000 2.126 347 F HA -0.124 4.403 4.527 0.000 0.000 0.299 347 F C 2.836 178.643 175.800 0.012 0.000 1.096 347 F CA 2.026 59.982 58.000 -0.074 0.000 1.255 347 F CB 0.158 39.116 39.000 -0.070 0.000 0.997 347 F HN 0.226 nan 8.300 nan 0.000 0.479 348 K N -0.879 119.545 120.400 0.041 0.000 2.211 348 K HA -0.215 4.105 4.320 0.001 0.000 0.204 348 K C 1.403 177.950 176.600 -0.089 0.000 1.047 348 K CA 1.959 58.213 56.287 -0.056 0.000 0.935 348 K CB -0.986 31.336 32.500 -0.297 0.000 0.728 348 K HN 0.309 nan 8.250 nan 0.000 0.452 349 F N 2.131 122.103 119.950 0.037 0.000 2.765 349 F HA 0.114 4.641 4.527 0.001 0.000 0.302 349 F C 2.272 177.917 175.800 -0.257 0.000 1.111 349 F CA 0.247 58.206 58.000 -0.068 0.000 1.359 349 F CB 0.159 39.155 39.000 -0.007 0.000 1.097 349 F HN 0.116 nan 8.300 nan 0.000 0.577 350 S N -0.182 115.400 115.700 -0.197 0.000 2.383 350 S HA -0.256 4.214 4.470 0.001 0.000 0.229 350 S C 2.259 176.623 174.600 -0.393 0.000 1.030 350 S CA 1.512 59.493 58.200 -0.365 0.000 1.002 350 S CB -1.100 61.773 63.200 -0.544 0.000 0.829 350 S HN 0.444 nan 8.310 nan 0.000 0.467 351 S N 2.197 117.499 115.700 -0.663 0.000 2.355 351 S HA 0.059 4.529 4.470 0.001 0.000 0.222 351 S C 2.157 176.462 174.600 -0.492 0.000 1.031 351 S CA 0.931 58.628 58.200 -0.837 0.000 0.993 351 S CB -1.627 60.557 63.200 -1.694 0.000 0.859 351 S HN 0.666 nan 8.310 nan 0.000 0.453 352 G N 1.292 109.852 108.800 -0.401 0.000 2.402 352 G HA2 -0.086 3.874 3.960 0.001 0.000 0.216 352 G HA3 -0.086 3.874 3.960 0.001 0.000 0.216 352 G C 1.442 176.168 174.900 -0.290 0.000 1.162 352 G CA 0.916 45.839 45.100 -0.296 0.000 0.777 352 G HN 0.474 nan 8.290 nan 0.000 0.539 353 V N 1.556 121.327 119.914 -0.239 0.000 2.515 353 V HA -0.052 4.068 4.120 0.001 0.000 0.250 353 V C 3.100 179.070 176.094 -0.206 0.000 1.058 353 V CA 1.791 63.965 62.300 -0.210 0.000 1.064 353 V CB -0.876 30.812 31.823 -0.225 0.000 0.675 353 V HN 0.432 nan 8.190 nan 0.000 0.461 354 G N -0.405 108.243 108.800 -0.253 0.000 2.422 354 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 354 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 354 G C 1.524 176.316 174.900 -0.180 0.000 1.146 354 G CA 1.000 45.956 45.100 -0.240 0.000 0.769 354 G HN 0.598 nan 8.290 nan 0.000 0.547 355 E N -0.079 120.016 120.200 -0.176 0.000 2.072 355 E HA -0.082 4.268 4.350 0.001 0.000 0.191 355 E C 2.593 179.152 176.600 -0.068 0.000 0.985 355 E CA 0.968 57.305 56.400 -0.106 0.000 0.801 355 E CB -0.095 29.557 29.700 -0.080 0.000 0.750 355 E HN 0.223 nan 8.360 nan 0.000 0.452 356 V N 1.464 121.310 119.914 -0.114 0.000 2.295 356 V HA -0.276 3.845 4.120 0.001 0.000 0.246 356 V C 2.484 178.561 176.094 -0.028 0.000 1.049 356 V CA 1.619 63.889 62.300 -0.049 0.000 1.024 356 V CB -0.465 31.303 31.823 -0.092 0.000 0.648 356 V HN 0.361 nan 8.190 nan 0.000 0.447 357 L N -0.168 121.021 121.223 -0.057 0.000 2.083 357 L HA -0.172 4.168 4.340 0.001 0.000 0.209 357 L C 2.705 179.551 176.870 -0.039 0.000 1.083 357 L CA 1.849 56.664 54.840 -0.042 0.000 0.752 357 L CB -0.694 41.329 42.059 -0.059 0.000 0.899 357 L HN 0.399 nan 8.230 nan 0.000 0.433 358 S N -0.600 115.067 115.700 -0.055 0.000 2.368 358 S HA -0.215 4.255 4.470 0.001 0.000 0.224 358 S C 1.967 176.550 174.600 -0.028 0.000 1.029 358 S CA 1.320 59.489 58.200 -0.052 0.000 0.988 358 S CB -0.025 63.131 63.200 -0.074 0.000 0.838 358 S HN 0.440 nan 8.310 nan 0.000 0.462 359 Q N 0.207 119.999 119.800 -0.013 0.000 2.079 359 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 359 Q C 2.317 178.321 176.000 0.007 0.000 0.974 359 Q CA 1.481 57.286 55.803 0.004 0.000 0.840 359 Q CB -0.275 28.481 28.738 0.030 0.000 0.898 359 Q HN 0.507 nan 8.270 nan 0.000 0.430 360 L N 0.075 121.304 121.223 0.010 0.000 2.046 360 L HA -0.189 4.151 4.340 0.001 0.000 0.208 360 L C 2.486 179.361 176.870 0.009 0.000 1.077 360 L CA 1.010 55.858 54.840 0.013 0.000 0.747 360 L CB -0.549 41.520 42.059 0.017 0.000 0.896 360 L HN 0.227 nan 8.230 nan 0.000 0.432 361 A N -0.168 122.652 122.820 0.001 0.000 1.930 361 A HA -0.117 4.203 4.320 0.001 0.000 0.217 361 A C 2.186 179.771 177.584 0.002 0.000 1.175 361 A CA 1.333 53.370 52.037 0.000 0.000 0.627 361 A CB -0.479 18.515 19.000 -0.011 0.000 0.815 361 A HN 0.383 nan 8.150 nan 0.000 0.443 362 L N -1.009 120.213 121.223 -0.003 0.000 2.249 362 L HA -0.008 4.332 4.340 0.001 0.000 0.207 362 L C 2.410 179.282 176.870 0.003 0.000 1.090 362 L CA 1.611 56.450 54.840 -0.001 0.000 0.802 362 L CB -0.128 41.925 42.059 -0.009 0.000 0.947 362 L HN 0.623 nan 8.230 nan 0.000 0.453 363 T N -5.611 108.945 114.554 0.004 0.000 3.016 363 T HA 0.282 4.632 4.350 0.001 0.000 0.271 363 T C 1.365 176.070 174.700 0.008 0.000 0.968 363 T CA 0.499 62.602 62.100 0.005 0.000 0.891 363 T CB 1.058 69.927 68.868 0.002 0.000 1.149 363 T HN 0.318 nan 8.240 nan 0.000 0.524 364 G N 1.485 110.292 108.800 0.012 0.000 2.184 364 G HA2 -0.227 3.733 3.960 0.001 0.000 0.264 364 G HA3 -0.227 3.733 3.960 0.001 0.000 0.264 364 G C -0.082 174.827 174.900 0.014 0.000 0.975 364 G CA 0.591 45.700 45.100 0.015 0.000 0.642 364 G HN 0.763 nan 8.290 nan 0.000 0.536 365 K N -1.254 119.154 120.400 0.013 0.000 2.469 365 K HA 0.762 5.082 4.320 0.001 0.000 0.268 365 K C -0.976 175.637 176.600 0.021 0.000 1.027 365 K CA -0.320 55.975 56.287 0.014 0.000 0.893 365 K CB 2.215 34.718 32.500 0.005 0.000 1.460 365 K HN 0.166 nan 8.250 nan 0.000 0.449 366 T N -0.332 114.239 114.554 0.028 0.000 2.923 366 T HA 0.108 4.458 4.350 0.001 0.000 0.311 366 T C 0.042 174.757 174.700 0.024 0.000 1.183 366 T CA -0.589 61.542 62.100 0.053 0.000 1.020 366 T CB 1.420 70.351 68.868 0.105 0.000 1.165 366 T HN 0.744 nan 8.240 nan 0.000 0.482 367 E N 1.435 121.623 120.200 -0.020 0.000 2.358 367 E HA -0.026 4.324 4.350 0.001 0.000 0.195 367 E C -0.236 176.246 176.600 -0.197 0.000 1.010 367 E CA 0.576 56.895 56.400 -0.135 0.000 0.856 367 E CB -0.214 29.355 29.700 -0.219 0.000 0.795 367 E HN 0.672 nan 8.360 nan 0.000 0.504 368 H N 0.999 120.063 119.070 -0.009 0.000 2.562 368 H HA 0.164 4.721 4.556 0.000 0.000 0.352 368 H C -0.502 174.817 175.328 -0.014 0.000 1.125 368 H CA -0.439 55.605 56.048 -0.007 0.000 1.379 368 H CB 0.872 30.639 29.762 0.008 0.000 1.464 368 H HN -0.024 nan 8.280 nan 0.000 0.563 369 D N 2.848 123.296 120.400 0.081 0.000 2.352 369 D HA 0.025 4.665 4.640 0.001 0.000 0.245 369 D C 0.382 176.662 176.300 -0.033 0.000 1.224 369 D CA -0.194 53.801 54.000 -0.007 0.000 0.879 369 D CB 0.184 40.952 40.800 -0.054 0.000 1.057 369 D HN 0.641 nan 8.370 nan 0.000 0.491 370 I N 0.993 121.553 120.570 -0.018 0.000 3.762 370 I HA 0.123 4.294 4.170 0.001 0.000 0.333 370 I C 1.414 177.443 176.117 -0.146 0.000 1.566 370 I CA -0.515 60.786 61.300 0.003 0.000 1.129 370 I CB 0.182 38.303 38.000 0.202 0.000 1.218 370 I HN 0.105 nan 8.210 nan 0.000 0.456 371 S N 2.586 118.158 115.700 -0.212 0.000 2.383 371 S HA -0.210 4.260 4.470 0.001 0.000 0.229 371 S C 1.914 176.326 174.600 -0.314 0.000 1.030 371 S CA 1.463 59.539 58.200 -0.207 0.000 1.002 371 S CB -0.818 62.277 63.200 -0.175 0.000 0.829 371 S HN 0.787 nan 8.310 nan 0.000 0.467 372 I N -2.848 117.370 120.570 -0.586 0.000 3.001 372 I HA 0.173 4.344 4.170 0.001 0.000 0.268 372 I C 0.781 176.525 176.117 -0.621 0.000 1.267 372 I CA 0.778 61.653 61.300 -0.708 0.000 1.472 372 I CB -0.547 36.838 38.000 -1.026 0.000 1.089 372 I HN 0.072 nan 8.210 nan 0.000 0.468 373 F N 1.149 120.990 119.950 -0.183 0.000 2.641 373 F HA 0.339 4.866 4.527 0.001 0.000 0.302 373 F C 1.429 177.185 175.800 -0.074 0.000 1.098 373 F CA -0.956 56.977 58.000 -0.111 0.000 1.318 373 F CB -0.771 38.184 39.000 -0.076 0.000 1.035 373 F HN -0.066 nan 8.300 nan 0.000 0.551 374 S N 1.218 116.934 115.700 0.026 0.000 2.552 374 S HA 0.016 4.486 4.470 0.001 0.000 0.289 374 S C 1.467 176.073 174.600 0.010 0.000 1.304 374 S CA -0.289 57.915 58.200 0.007 0.000 1.063 374 S CB 0.304 63.483 63.200 -0.035 0.000 0.848 374 S HN 0.450 nan 8.310 nan 0.000 0.499 375 I N 4.175 124.742 120.570 -0.005 0.000 3.291 375 I HA -0.001 4.169 4.170 0.001 0.000 0.279 375 I C 1.042 177.138 176.117 -0.034 0.000 1.294 375 I CA 0.778 62.063 61.300 -0.026 0.000 1.428 375 I CB -0.159 37.807 38.000 -0.056 0.000 1.070 375 I HN 0.720 nan 8.210 nan 0.000 0.478 376 N N 0.593 119.276 118.700 -0.029 0.000 2.236 376 N HA 0.047 4.787 4.740 0.001 0.000 0.196 376 N C 0.028 175.524 175.510 -0.024 0.000 1.114 376 N CA -0.360 52.672 53.050 -0.030 0.000 0.859 376 N CB 0.254 38.722 38.487 -0.030 0.000 0.982 376 N HN 0.312 nan 8.380 nan 0.000 0.493 377 R N 0.941 121.429 120.500 -0.020 0.000 2.543 377 R HA 0.204 4.544 4.340 0.001 0.000 0.277 377 R C -2.102 174.194 176.300 -0.007 0.000 1.074 377 R CA -1.108 54.981 56.100 -0.018 0.000 1.076 377 R CB 0.165 30.454 30.300 -0.018 0.000 0.993 377 R HN -0.150 nan 8.270 nan 0.000 0.459 378 P HA -0.202 nan 4.420 nan 0.000 0.213 378 P C 1.137 178.442 177.300 0.008 0.000 1.170 378 P CA 2.111 65.210 63.100 -0.002 0.000 0.898 378 P CB -0.090 31.608 31.700 -0.004 0.000 0.787 379 A N -1.300 121.530 122.820 0.017 0.000 2.139 379 A HA -0.189 4.131 4.320 0.001 0.000 0.221 379 A C 2.083 179.685 177.584 0.030 0.000 1.159 379 A CA 1.257 53.311 52.037 0.028 0.000 0.662 379 A CB -1.499 17.529 19.000 0.048 0.000 0.796 379 A HN 0.128 nan 8.150 nan 0.000 0.463 380 L N -1.801 119.438 121.223 0.026 0.000 2.095 380 L HA 0.094 4.435 4.340 0.001 0.000 0.204 380 L C 0.880 177.757 176.870 0.012 0.000 1.080 380 L CA 1.851 56.705 54.840 0.024 0.000 0.759 380 L CB -0.243 41.826 42.059 0.018 0.000 0.914 380 L HN 0.457 nan 8.230 nan 0.000 0.439 381 K N 0.393 120.797 120.400 0.005 0.000 3.224 381 K HA -0.156 4.164 4.320 0.001 0.000 0.270 381 K C -0.203 176.394 176.600 -0.005 0.000 1.165 381 K CA 0.500 56.788 56.287 0.001 0.000 0.801 381 K CB -1.238 31.265 32.500 0.005 0.000 1.286 381 K HN 0.301 nan 8.250 nan 0.000 0.500 382 E N 1.537 121.730 120.200 -0.012 0.000 2.313 382 E HA 0.411 4.761 4.350 0.001 0.000 0.276 382 E C -0.273 176.313 176.600 -0.023 0.000 1.031 382 E CA 0.428 56.814 56.400 -0.023 0.000 0.857 382 E CB 1.201 30.879 29.700 -0.036 0.000 1.040 382 E HN 0.364 nan 8.360 nan 0.000 0.408 383 S N 3.376 119.061 115.700 -0.024 0.000 2.688 383 S HA 0.640 5.110 4.470 0.001 0.000 0.275 383 S C -0.739 173.851 174.600 -0.016 0.000 1.175 383 S CA -0.953 57.237 58.200 -0.018 0.000 0.818 383 S CB 0.796 63.991 63.200 -0.007 0.000 1.157 383 S HN 0.384 nan 8.310 nan 0.000 0.482 384 L N 0.913 122.134 121.223 -0.004 0.000 2.333 384 L HA 0.611 4.951 4.340 0.001 0.000 0.269 384 L C 0.063 176.945 176.870 0.020 0.000 1.010 384 L CA -1.117 53.730 54.840 0.011 0.000 0.818 384 L CB 1.590 43.660 42.059 0.018 0.000 1.306 384 L HN 0.630 nan 8.230 nan 0.000 0.430 385 Q N 0.000 119.820 119.800 0.033 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481