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 2ckf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSGDTTLVDT VNASQSRQVF WDRDVYDLEI ERIFSRAWLM LGHKSLLPKP DATA SEQUENCE GDFITTYMAE DKIILSHQSD GTFRAFINSC THRGNQICHA DSGNAKAFVC DATA SEQUENCE NYHGWVYGQD GSLVDVPLES RCYHNKLDKQ ELAAKSVRVE TYKGFIFGCH DATA SEQUENCE DPEAPSLEDY LGEFRFYLDT IWEGGGAGLE LLGPPMKSLL HCNWKVPVEN DATA SEQUENCE FVGDGYHVGW THAAALXXXX XXXXXXXXXX XXXXXXXLGL QFTTRHGHGF DATA SEQUENCE GVIDNAAAAI HRKGDGWNKY LEDTRGEVRR KFGADRERLY VGHWNGAIFP DATA SEQUENCE NCSFLYGTNT FKIWHPRGPH EIEVWTYTMV PSDADPATKS AIQREATRTF DATA SEQUENCE GTAGTLESDD GENMSSATYV NRGVITRDGM MNSTMGVGYE GPHPVYPGIV DATA SEQUENCE GISFIGETSY RGFYRFWKEM IDAPDWASVK ANDDNWDSVF TNRNFW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N -0.540 115.153 115.700 -0.011 0.000 2.726 2 S HA 0.861 5.330 4.470 -0.003 0.000 0.308 2 S C 0.874 175.456 174.600 -0.030 0.000 1.115 2 S CA -0.104 58.086 58.200 -0.016 0.000 0.965 2 S CB 1.855 65.051 63.200 -0.007 0.000 1.145 2 S HN 0.674 nan 8.310 nan 0.000 0.532 3 G N -0.586 108.196 108.800 -0.029 0.000 3.379 3 G HA2 0.307 4.266 3.960 -0.003 0.000 0.253 3 G HA3 0.307 4.266 3.960 -0.003 0.000 0.253 3 G C -0.334 174.549 174.900 -0.028 0.000 1.262 3 G CA -0.081 44.996 45.100 -0.038 0.000 0.959 3 G HN 0.689 nan 8.290 nan 0.000 0.524 4 D N -0.227 120.163 120.400 -0.018 0.000 3.118 4 D HA 0.102 4.741 4.640 -0.003 0.000 0.259 4 D C -0.031 176.274 176.300 0.007 0.000 1.292 4 D CA -0.375 53.621 54.000 -0.006 0.000 0.784 4 D CB 0.180 40.977 40.800 -0.004 0.000 1.413 4 D HN -0.052 nan 8.370 nan 0.000 0.583 5 T N -0.279 114.284 114.554 0.016 0.000 2.916 5 T HA 0.158 4.507 4.350 -0.003 0.000 0.303 5 T C 1.623 176.357 174.700 0.057 0.000 1.025 5 T CA 0.634 62.761 62.100 0.045 0.000 1.142 5 T CB 0.764 69.677 68.868 0.075 0.000 0.947 5 T HN 0.299 nan 8.240 nan 0.000 0.544 6 T N 3.418 118.000 114.554 0.046 0.000 3.144 6 T HA 0.162 4.511 4.350 -0.003 0.000 0.249 6 T C 1.908 176.625 174.700 0.028 0.000 1.089 6 T CA 0.074 62.190 62.100 0.028 0.000 0.989 6 T CB -0.282 68.592 68.868 0.010 0.000 0.992 6 T HN 0.593 nan 8.240 nan 0.000 0.540 7 L N 0.646 121.914 121.223 0.075 0.000 2.275 7 L HA 0.185 4.523 4.340 -0.003 0.000 0.215 7 L C 0.390 177.248 176.870 -0.020 0.000 1.119 7 L CA 0.362 55.237 54.840 0.058 0.000 0.790 7 L CB -0.056 42.114 42.059 0.186 0.000 0.919 7 L HN 0.222 nan 8.230 nan 0.000 0.443 8 V N -0.506 119.439 119.914 0.051 0.000 2.531 8 V HA 0.273 4.391 4.120 -0.003 0.000 0.301 8 V C -1.008 175.088 176.094 0.004 0.000 1.034 8 V CA -0.803 61.496 62.300 -0.002 0.000 0.865 8 V CB 2.161 34.073 31.823 0.149 0.000 0.995 8 V HN -0.055 nan 8.190 nan 0.000 0.424 9 D N 3.052 123.426 120.400 -0.044 0.000 2.441 9 D HA 0.245 4.883 4.640 -0.003 0.000 0.231 9 D C 0.963 177.241 176.300 -0.038 0.000 1.073 9 D CA -0.195 53.782 54.000 -0.038 0.000 0.850 9 D CB 1.925 42.690 40.800 -0.058 0.000 1.062 9 D HN 0.651 nan 8.370 nan 0.000 0.524 10 T N 0.193 114.731 114.554 -0.027 0.000 3.188 10 T HA 0.080 4.429 4.350 -0.003 0.000 0.250 10 T C 1.574 176.223 174.700 -0.086 0.000 1.077 10 T CA -0.046 62.026 62.100 -0.047 0.000 0.967 10 T CB 0.142 68.986 68.868 -0.040 0.000 1.006 10 T HN 0.130 nan 8.240 nan 0.000 0.552 11 V N 1.528 121.399 119.914 -0.071 0.000 2.300 11 V HA 0.036 4.154 4.120 -0.003 0.000 0.241 11 V C 1.759 177.805 176.094 -0.079 0.000 1.034 11 V CA 1.490 63.745 62.300 -0.075 0.000 1.021 11 V CB -0.653 31.136 31.823 -0.058 0.000 0.662 11 V HN 0.575 nan 8.190 nan 0.000 0.458 12 N N -1.817 116.841 118.700 -0.070 0.000 1.734 12 N HA -0.181 4.557 4.740 -0.003 0.000 0.209 12 N C 0.733 176.201 175.510 -0.070 0.000 1.598 12 N CA 1.866 54.877 53.050 -0.066 0.000 4.139 12 N CB -1.380 37.071 38.487 -0.061 0.000 0.893 12 N HN 1.188 nan 8.380 nan 0.000 0.564 13 A N 0.074 122.853 122.820 -0.067 0.000 2.362 13 A HA 0.056 4.374 4.320 -0.003 0.000 0.290 13 A C 0.454 177.987 177.584 -0.085 0.000 1.441 13 A CA 1.765 53.768 52.037 -0.056 0.000 0.743 13 A CB -2.003 16.974 19.000 -0.039 0.000 1.125 13 A HN 1.602 nan 8.150 nan 0.000 0.378 14 S N -0.954 114.680 115.700 -0.110 0.000 2.661 14 S HA 0.897 5.365 4.470 -0.003 0.000 0.285 14 S C -0.902 173.558 174.600 -0.233 0.000 1.138 14 S CA -0.702 57.399 58.200 -0.165 0.000 0.855 14 S CB 1.868 64.981 63.200 -0.144 0.000 1.136 14 S HN 0.828 nan 8.310 nan 0.000 0.484 15 Q N 0.652 120.250 119.800 -0.337 0.000 2.359 15 Q HA 0.645 4.984 4.340 -0.003 0.000 0.274 15 Q C -0.829 174.935 176.000 -0.393 0.000 1.074 15 Q CA -0.555 54.979 55.803 -0.449 0.000 0.810 15 Q CB 1.972 30.202 28.738 -0.846 0.000 1.342 15 Q HN 0.753 nan 8.270 nan 0.000 0.427 16 S N 0.872 116.385 115.700 -0.312 0.000 2.549 16 S HA 0.110 4.578 4.470 -0.003 0.000 0.283 16 S C 0.727 175.141 174.600 -0.311 0.000 1.320 16 S CA -0.089 57.971 58.200 -0.234 0.000 1.058 16 S CB 0.486 63.611 63.200 -0.126 0.000 0.882 16 S HN 0.656 nan 8.310 nan 0.000 0.498 17 R N 2.702 123.052 120.500 -0.250 0.000 2.127 17 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 17 R C 2.341 178.586 176.300 -0.092 0.000 1.134 17 R CA 1.950 57.909 56.100 -0.235 0.000 0.975 17 R CB -0.250 29.962 30.300 -0.148 0.000 0.865 17 R HN 0.753 nan 8.270 nan 0.000 0.447 18 Q N 0.181 119.967 119.800 -0.023 0.000 2.197 18 Q HA -0.171 4.167 4.340 -0.003 0.000 0.207 18 Q C 2.234 178.323 176.000 0.148 0.000 0.984 18 Q CA 1.898 57.771 55.803 0.117 0.000 0.869 18 Q CB -0.331 28.469 28.738 0.104 0.000 0.906 18 Q HN 0.413 nan 8.270 nan 0.000 0.426 19 V N -2.457 117.451 119.914 -0.011 0.000 2.720 19 V HA -0.184 3.935 4.120 -0.003 0.000 0.256 19 V C 1.609 177.845 176.094 0.236 0.000 1.082 19 V CA 1.515 63.820 62.300 0.010 0.000 1.101 19 V CB -0.783 30.809 31.823 -0.383 0.000 0.693 19 V HN 0.316 nan 8.190 nan 0.000 0.479 20 F N -1.887 118.098 119.950 0.059 0.000 2.743 20 F HA 0.169 4.695 4.527 -0.003 0.000 0.297 20 F C 2.033 177.995 175.800 0.270 0.000 1.131 20 F CA 0.551 58.613 58.000 0.103 0.000 1.426 20 F CB 0.262 39.296 39.000 0.057 0.000 1.116 20 F HN 0.375 nan 8.300 nan 0.000 0.583 21 W N 0.265 121.713 121.300 0.247 0.000 3.792 21 W HA 0.099 4.758 4.660 -0.002 0.000 0.217 21 W C -0.544 176.145 176.519 0.284 0.000 1.098 21 W CA 0.017 57.513 57.345 0.252 0.000 1.657 21 W CB 0.142 29.654 29.460 0.088 0.000 0.773 21 W HN -0.326 nan 8.180 nan 0.000 0.836 22 D N 1.882 122.446 120.400 0.274 0.000 2.351 22 D HA 0.065 4.703 4.640 -0.003 0.000 0.251 22 D C 1.097 177.446 176.300 0.082 0.000 1.137 22 D CA 0.291 54.389 54.000 0.163 0.000 0.879 22 D CB 1.715 42.649 40.800 0.224 0.000 1.181 22 D HN -0.130 nan 8.370 nan 0.000 0.448 23 R N 2.256 122.749 120.500 -0.011 0.000 2.075 23 R HA -0.144 4.195 4.340 -0.003 0.000 0.232 23 R C 1.078 177.454 176.300 0.128 0.000 1.126 23 R CA 1.767 57.867 56.100 0.001 0.000 0.963 23 R CB -0.256 30.004 30.300 -0.068 0.000 0.858 23 R HN 0.510 nan 8.270 nan 0.000 0.435 24 D N -0.442 120.023 120.400 0.108 0.000 2.104 24 D HA -0.158 4.480 4.640 -0.003 0.000 0.194 24 D C 1.838 178.223 176.300 0.141 0.000 0.994 24 D CA 1.494 55.559 54.000 0.108 0.000 0.830 24 D CB -0.733 40.120 40.800 0.088 0.000 0.959 24 D HN 0.156 nan 8.370 nan 0.000 0.452 25 V N -0.105 119.926 119.914 0.194 0.000 2.343 25 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 25 V C 2.307 178.587 176.094 0.309 0.000 1.051 25 V CA 1.768 64.225 62.300 0.261 0.000 1.036 25 V CB -0.926 31.105 31.823 0.347 0.000 0.654 25 V HN 0.218 nan 8.190 nan 0.000 0.451 26 Y N 1.313 121.735 120.300 0.203 0.000 2.128 26 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 26 Y C 2.470 178.463 175.900 0.155 0.000 1.154 26 Y CA 2.166 60.398 58.100 0.220 0.000 1.149 26 Y CB -0.217 38.309 38.460 0.110 0.000 0.976 26 Y HN 0.292 nan 8.280 nan 0.000 0.505 27 D N 0.087 120.538 120.400 0.086 0.000 2.178 27 D HA -0.163 4.476 4.640 -0.003 0.000 0.201 27 D C 2.024 178.278 176.300 -0.076 0.000 0.980 27 D CA 1.046 55.022 54.000 -0.039 0.000 0.842 27 D CB -0.240 40.589 40.800 0.048 0.000 0.948 27 D HN 0.357 nan 8.370 nan 0.000 0.472 28 L N 1.290 122.498 121.223 -0.025 0.000 2.109 28 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 28 L C 1.950 178.754 176.870 -0.110 0.000 1.086 28 L CA 1.511 56.311 54.840 -0.066 0.000 0.760 28 L CB -0.410 41.617 42.059 -0.052 0.000 0.910 28 L HN -0.060 nan 8.230 nan 0.000 0.437 29 E N -0.504 119.669 120.200 -0.045 0.000 2.085 29 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 29 E C 2.182 178.774 176.600 -0.013 0.000 0.994 29 E CA 1.346 57.742 56.400 -0.007 0.000 0.801 29 E CB -0.138 29.760 29.700 0.330 0.000 0.743 29 E HN 0.393 nan 8.360 nan 0.000 0.453 30 I N 1.298 121.799 120.570 -0.114 0.000 2.226 30 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 30 I C 2.548 178.633 176.117 -0.053 0.000 1.100 30 I CA 1.474 62.722 61.300 -0.087 0.000 1.374 30 I CB -0.900 36.933 38.000 -0.279 0.000 1.057 30 I HN 0.217 nan 8.210 nan 0.000 0.413 31 E N 1.134 121.275 120.200 -0.098 0.000 2.047 31 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 31 E C 2.150 178.669 176.600 -0.136 0.000 0.987 31 E CA 1.132 57.472 56.400 -0.101 0.000 0.799 31 E CB 0.115 29.755 29.700 -0.101 0.000 0.752 31 E HN 0.388 nan 8.360 nan 0.000 0.449 32 R N -0.747 119.638 120.500 -0.191 0.000 2.334 32 R HA 0.248 4.586 4.340 -0.003 0.000 0.212 32 R C 1.646 177.740 176.300 -0.342 0.000 0.897 32 R CA 0.108 56.040 56.100 -0.280 0.000 1.056 32 R CB 0.579 30.688 30.300 -0.318 0.000 1.046 32 R HN 0.281 nan 8.270 nan 0.000 0.513 33 I N -1.493 118.894 120.570 -0.305 0.000 3.534 33 I HA 0.032 4.201 4.170 -0.003 0.000 0.251 33 I C 1.084 176.976 176.117 -0.375 0.000 1.136 33 I CA 0.274 61.339 61.300 -0.392 0.000 1.475 33 I CB 0.060 37.738 38.000 -0.537 0.000 1.526 33 I HN -0.079 nan 8.210 nan 0.000 0.454 34 F N 0.954 120.810 119.950 -0.158 0.000 2.259 34 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 34 F C 2.443 178.219 175.800 -0.041 0.000 1.088 34 F CA 0.936 58.856 58.000 -0.132 0.000 1.358 34 F CB -0.188 38.688 39.000 -0.206 0.000 1.040 34 F HN -0.061 nan 8.300 nan 0.000 0.505 35 S N -0.743 115.018 115.700 0.102 0.000 2.562 35 S HA 0.015 4.484 4.470 -0.003 0.000 0.221 35 S C 1.855 176.483 174.600 0.047 0.000 0.975 35 S CA 0.210 58.478 58.200 0.112 0.000 0.918 35 S CB 0.008 63.218 63.200 0.018 0.000 0.772 35 S HN 0.314 nan 8.310 nan 0.000 0.531 36 R N 0.529 121.011 120.500 -0.030 0.000 2.194 36 R HA 0.382 4.720 4.340 -0.003 0.000 0.194 36 R C 0.754 177.115 176.300 0.101 0.000 0.985 36 R CA 0.453 56.547 56.100 -0.011 0.000 1.104 36 R CB 0.129 30.280 30.300 -0.247 0.000 1.092 36 R HN 0.297 nan 8.270 nan 0.000 0.555 37 A N 0.210 123.020 122.820 -0.017 0.000 2.246 37 A HA 0.351 4.669 4.320 -0.003 0.000 0.291 37 A C -1.310 176.080 177.584 -0.323 0.000 1.103 37 A CA -0.576 51.420 52.037 -0.068 0.000 0.844 37 A CB 0.035 19.104 19.000 0.115 0.000 1.136 37 A HN 0.307 nan 8.150 nan 0.000 0.500 38 W N 0.333 121.329 121.300 -0.507 0.000 2.322 38 W HA 0.527 5.185 4.660 -0.003 0.000 0.307 38 W C -0.349 176.293 176.519 0.205 0.000 1.220 38 W CA 0.147 57.393 57.345 -0.165 0.000 1.210 38 W CB 0.639 29.947 29.460 -0.253 0.000 1.223 38 W HN 0.346 nan 8.180 nan 0.000 0.511 39 L N 4.723 126.197 121.223 0.418 0.000 2.334 39 L HA 0.453 4.791 4.340 -0.003 0.000 0.276 39 L C 0.189 177.214 176.870 0.258 0.000 1.014 39 L CA -1.548 53.496 54.840 0.340 0.000 0.815 39 L CB 1.310 43.481 42.059 0.186 0.000 1.268 39 L HN 0.261 nan 8.230 nan 0.000 0.428 40 M N 2.705 122.353 119.600 0.079 0.000 2.268 40 M HA 0.152 4.630 4.480 -0.003 0.000 0.349 40 M C 0.063 176.327 176.300 -0.061 0.000 1.485 40 M CA 0.627 55.793 55.300 -0.224 0.000 1.094 40 M CB 0.242 32.797 32.600 -0.075 0.000 1.843 40 M HN 0.532 nan 8.290 nan 0.000 0.460 41 L N 3.728 124.883 121.223 -0.112 0.000 2.470 41 L HA 0.534 4.872 4.340 -0.003 0.000 0.219 41 L C 1.237 178.074 176.870 -0.055 0.000 1.071 41 L CA 0.224 55.037 54.840 -0.045 0.000 0.850 41 L CB -0.373 41.667 42.059 -0.031 0.000 1.040 41 L HN 0.953 nan 8.230 nan 0.000 0.475 42 G N -1.292 107.429 108.800 -0.131 0.000 2.366 42 G HA2 0.023 3.981 3.960 -0.003 0.000 0.190 42 G HA3 0.023 3.981 3.960 -0.003 0.000 0.190 42 G C -1.679 173.007 174.900 -0.357 0.000 1.299 42 G CA -0.600 44.346 45.100 -0.256 0.000 1.056 42 G HN 0.087 nan 8.290 nan 0.000 0.468 43 H N 0.379 119.119 119.070 -0.550 0.000 3.046 43 H HA 0.381 4.936 4.556 -0.003 0.000 0.363 43 H C 0.972 175.965 175.328 -0.559 0.000 1.203 43 H CA -0.240 55.377 56.048 -0.719 0.000 1.169 43 H CB 1.962 31.114 29.762 -1.017 0.000 1.851 43 H HN 0.530 nan 8.280 nan 0.000 0.546 44 K N 0.730 120.700 120.400 -0.716 0.000 2.127 44 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 44 K C 1.770 178.342 176.600 -0.046 0.000 1.047 44 K CA 2.046 58.080 56.287 -0.423 0.000 0.927 44 K CB 0.022 32.242 32.500 -0.467 0.000 0.716 44 K HN 0.528 nan 8.250 nan 0.000 0.450 45 S N 1.221 116.980 115.700 0.098 0.000 2.442 45 S HA -0.087 4.382 4.470 -0.003 0.000 0.236 45 S C 1.873 176.426 174.600 -0.080 0.000 1.007 45 S CA 0.868 59.033 58.200 -0.058 0.000 0.965 45 S CB -0.444 62.580 63.200 -0.292 0.000 0.773 45 S HN 0.229 nan 8.310 nan 0.000 0.504 46 L N 0.423 121.590 121.223 -0.093 0.000 2.418 46 L HA 0.295 4.634 4.340 -0.003 0.000 0.218 46 L C 0.715 177.591 176.870 0.010 0.000 1.125 46 L CA 0.469 55.274 54.840 -0.057 0.000 0.835 46 L CB -0.367 41.640 42.059 -0.087 0.000 0.953 46 L HN 0.430 nan 8.230 nan 0.000 0.454 47 L N -3.970 117.298 121.223 0.075 0.000 2.472 47 L HA 0.377 4.715 4.340 -0.003 0.000 0.256 47 L C -2.341 174.736 176.870 0.346 0.000 1.560 47 L CA -0.970 53.979 54.840 0.182 0.000 0.805 47 L CB 0.612 42.819 42.059 0.248 0.000 1.017 47 L HN -0.262 nan 8.230 nan 0.000 0.519 48 P HA 0.051 nan 4.420 nan 0.000 0.240 48 P C -0.025 177.468 177.300 0.323 0.000 1.190 48 P CA 0.671 63.947 63.100 0.294 0.000 0.781 48 P CB 0.522 32.293 31.700 0.119 0.000 0.931 49 K N 0.508 120.976 120.400 0.113 0.000 2.259 49 K HA 0.477 4.795 4.320 -0.003 0.000 0.249 49 K C -2.743 173.482 176.600 -0.625 0.000 0.942 49 K CA -2.939 53.221 56.287 -0.211 0.000 0.816 49 K CB 1.091 33.532 32.500 -0.098 0.000 1.155 49 K HN -0.224 nan 8.250 nan 0.000 0.428 50 P HA -0.137 nan 4.420 nan 0.000 0.261 50 P C 0.625 177.787 177.300 -0.230 0.000 1.173 50 P CA 1.370 64.099 63.100 -0.618 0.000 0.760 50 P CB 0.336 31.843 31.700 -0.323 0.000 0.783 51 G N 2.155 110.916 108.800 -0.066 0.000 2.234 51 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.235 51 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.235 51 G C -0.004 175.010 174.900 0.190 0.000 0.997 51 G CA -0.293 44.847 45.100 0.067 0.000 0.623 51 G HN 0.495 nan 8.290 nan 0.000 0.514 52 D N 0.809 121.295 120.400 0.143 0.000 2.372 52 D HA 0.584 5.222 4.640 -0.003 0.000 0.243 52 D C 0.423 176.919 176.300 0.326 0.000 1.121 52 D CA 0.756 54.849 54.000 0.156 0.000 0.898 52 D CB 0.588 41.450 40.800 0.102 0.000 1.202 52 D HN 0.589 nan 8.370 nan 0.000 0.428 53 F N -0.466 119.609 119.950 0.207 0.000 2.662 53 F HA 0.650 5.175 4.527 -0.003 0.000 0.312 53 F C -1.029 174.864 175.800 0.155 0.000 1.113 53 F CA -1.288 56.845 58.000 0.222 0.000 0.951 53 F CB 0.983 40.196 39.000 0.355 0.000 1.344 53 F HN 0.244 nan 8.300 nan 0.000 0.462 54 I N -0.195 120.558 120.570 0.305 0.000 2.892 54 I HA 0.799 4.967 4.170 -0.003 0.000 0.306 54 I C -0.714 175.575 176.117 0.286 0.000 1.078 54 I CA -1.027 60.413 61.300 0.233 0.000 1.032 54 I CB 2.482 40.581 38.000 0.165 0.000 1.229 54 I HN 0.802 nan 8.210 nan 0.000 0.435 55 T N 0.542 115.244 114.554 0.247 0.000 2.875 55 T HA 0.670 5.019 4.350 -0.003 0.000 0.284 55 T C -0.160 174.612 174.700 0.119 0.000 0.995 55 T CA -0.508 61.641 62.100 0.082 0.000 1.060 55 T CB 1.774 70.669 68.868 0.044 0.000 0.967 55 T HN 0.921 nan 8.240 nan 0.000 0.476 56 T N 0.615 115.097 114.554 -0.119 0.000 2.665 56 T HA 0.531 4.880 4.350 -0.003 0.000 0.303 56 T C -1.929 172.423 174.700 -0.581 0.000 1.334 56 T CA -0.741 61.160 62.100 -0.333 0.000 1.011 56 T CB 0.862 69.599 68.868 -0.219 0.000 1.573 56 T HN 0.613 nan 8.240 nan 0.000 0.492 57 Y N 0.851 120.719 120.300 -0.720 0.000 2.420 57 Y HA 0.689 5.238 4.550 -0.002 0.000 0.334 57 Y C 0.327 175.975 175.900 -0.421 0.000 1.094 57 Y CA -0.901 56.805 58.100 -0.657 0.000 1.126 57 Y CB 1.877 39.640 38.460 -1.161 0.000 1.217 57 Y HN 0.374 nan 8.280 nan 0.000 0.462 58 M N 3.446 123.030 119.600 -0.027 0.000 2.043 58 M HA 0.477 4.955 4.480 -0.003 0.000 0.322 58 M C 0.417 176.731 176.300 0.023 0.000 0.962 58 M CA -0.299 55.024 55.300 0.038 0.000 0.927 58 M CB 1.299 33.939 32.600 0.067 0.000 1.466 58 M HN 1.016 nan 8.290 nan 0.000 0.412 59 A N 2.764 125.540 122.820 -0.073 0.000 5.251 59 A HA -0.273 4.045 4.320 -0.003 0.000 0.334 59 A C 1.042 178.474 177.584 -0.253 0.000 1.764 59 A CA 2.037 53.865 52.037 -0.348 0.000 0.708 59 A CB -0.864 17.781 19.000 -0.592 0.000 1.420 59 A HN 0.815 nan 8.150 nan 0.000 0.394 60 E N 0.993 121.086 120.200 -0.179 0.000 2.463 60 E HA 0.133 4.481 4.350 -0.003 0.000 0.193 60 E C -0.677 175.961 176.600 0.064 0.000 1.041 60 E CA 0.169 56.516 56.400 -0.089 0.000 0.879 60 E CB 0.066 29.727 29.700 -0.066 0.000 0.997 60 E HN 0.587 nan 8.360 nan 0.000 0.478 61 D N 1.689 122.136 120.400 0.078 0.000 2.168 61 D HA 0.179 4.817 4.640 -0.003 0.000 0.246 61 D C -0.222 176.104 176.300 0.044 0.000 1.050 61 D CA -0.187 53.846 54.000 0.056 0.000 0.857 61 D CB 1.563 42.370 40.800 0.012 0.000 1.169 61 D HN -0.147 nan 8.370 nan 0.000 0.453 62 K N 1.933 122.281 120.400 -0.087 0.000 2.234 62 K HA 0.458 4.777 4.320 -0.003 0.000 0.282 62 K C 0.225 176.668 176.600 -0.262 0.000 1.039 62 K CA -0.393 55.703 56.287 -0.319 0.000 0.928 62 K CB 1.326 33.615 32.500 -0.352 0.000 1.039 62 K HN 0.463 nan 8.250 nan 0.000 0.470 63 I N -0.625 119.756 120.570 -0.314 0.000 2.892 63 I HA 0.537 4.705 4.170 -0.003 0.000 0.306 63 I C -0.808 175.050 176.117 -0.432 0.000 1.078 63 I CA -1.231 59.873 61.300 -0.327 0.000 1.032 63 I CB 1.602 39.471 38.000 -0.219 0.000 1.229 63 I HN 0.410 nan 8.210 nan 0.000 0.435 64 I N 4.596 124.748 120.570 -0.698 0.000 2.377 64 I HA 0.392 4.560 4.170 -0.003 0.000 0.293 64 I C -0.756 175.003 176.117 -0.596 0.000 0.987 64 I CA -0.680 60.138 61.300 -0.804 0.000 1.185 64 I CB 1.768 38.870 38.000 -1.496 0.000 1.341 64 I HN 0.429 nan 8.210 nan 0.000 0.455 65 L N 5.993 127.079 121.223 -0.230 0.000 2.325 65 L HA 0.557 4.895 4.340 -0.003 0.000 0.281 65 L C -0.756 176.207 176.870 0.155 0.000 1.004 65 L CA 0.008 54.834 54.840 -0.023 0.000 0.823 65 L CB 1.665 43.738 42.059 0.024 0.000 1.236 65 L HN 0.623 nan 8.230 nan 0.000 0.415 66 S N 3.457 119.297 115.700 0.233 0.000 2.557 66 S HA 0.344 4.812 4.470 -0.003 0.000 0.291 66 S C -0.894 173.890 174.600 0.307 0.000 1.116 66 S CA -0.581 57.831 58.200 0.353 0.000 0.992 66 S CB 0.938 64.381 63.200 0.405 0.000 1.028 66 S HN 0.714 nan 8.310 nan 0.000 0.484 67 H N 4.816 123.976 119.070 0.150 0.000 3.015 67 H HA 0.298 4.853 4.556 -0.002 0.000 0.268 67 H C 0.160 175.405 175.328 -0.139 0.000 1.113 67 H CA 0.009 55.933 56.048 -0.207 0.000 1.479 67 H CB 0.352 30.066 29.762 -0.080 0.000 1.493 67 H HN 0.604 nan 8.280 nan 0.000 0.486 68 Q N 2.744 122.572 119.800 0.048 0.000 2.443 68 Q HA 0.052 4.390 4.340 -0.003 0.000 0.232 68 Q C 1.437 177.453 176.000 0.025 0.000 1.026 68 Q CA -0.223 55.612 55.803 0.052 0.000 0.924 68 Q CB 0.637 29.387 28.738 0.019 0.000 1.256 68 Q HN 0.634 nan 8.270 nan 0.000 0.519 69 S N 1.077 116.777 115.700 -0.001 0.000 2.400 69 S HA -0.169 4.299 4.470 -0.003 0.000 0.232 69 S C 0.869 175.454 174.600 -0.024 0.000 1.025 69 S CA 1.672 59.854 58.200 -0.031 0.000 0.993 69 S CB -0.163 63.025 63.200 -0.020 0.000 0.808 69 S HN 0.695 nan 8.310 nan 0.000 0.478 70 D N -0.065 120.331 120.400 -0.006 0.000 2.336 70 D HA 0.292 4.930 4.640 -0.003 0.000 0.228 70 D C 1.135 177.438 176.300 0.004 0.000 1.120 70 D CA 0.485 54.484 54.000 -0.001 0.000 0.839 70 D CB -0.632 40.169 40.800 0.002 0.000 0.932 70 D HN 0.321 nan 8.370 nan 0.000 0.509 71 G N 0.054 108.869 108.800 0.024 0.000 2.184 71 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.264 71 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.264 71 G C 0.555 175.303 174.900 -0.253 0.000 0.975 71 G CA 0.759 45.880 45.100 0.036 0.000 0.642 71 G HN 0.807 nan 8.290 nan 0.000 0.536 72 T N -1.648 112.772 114.554 -0.223 0.000 2.881 72 T HA 0.729 5.078 4.350 -0.003 0.000 0.278 72 T C -0.180 174.208 174.700 -0.521 0.000 0.982 72 T CA -0.634 61.341 62.100 -0.208 0.000 0.989 72 T CB 1.691 70.552 68.868 -0.012 0.000 1.058 72 T HN 0.391 nan 8.240 nan 0.000 0.529 73 F N 0.329 120.279 119.950 -0.001 0.000 2.507 73 F HA 0.657 5.182 4.527 -0.002 0.000 0.325 73 F C 0.752 176.597 175.800 0.075 0.000 1.116 73 F CA -1.074 56.936 58.000 0.016 0.000 0.930 73 F CB 1.971 40.946 39.000 -0.043 0.000 1.146 73 F HN 0.334 nan 8.300 nan 0.000 0.447 74 R N 1.749 122.398 120.500 0.248 0.000 2.795 74 R HA 0.914 5.253 4.340 -0.003 0.000 0.275 74 R C -1.221 175.208 176.300 0.216 0.000 0.981 74 R CA -1.291 54.943 56.100 0.224 0.000 0.917 74 R CB 2.229 32.659 30.300 0.216 0.000 1.202 74 R HN 0.738 nan 8.270 nan 0.000 0.469 75 A N 1.696 124.629 122.820 0.187 0.000 2.469 75 A HA 0.906 5.225 4.320 -0.003 0.000 0.299 75 A C -1.285 176.407 177.584 0.180 0.000 1.098 75 A CA -0.716 51.362 52.037 0.068 0.000 0.737 75 A CB 1.400 20.410 19.000 0.016 0.000 1.312 75 A HN 0.630 nan 8.150 nan 0.000 0.414 76 F N -0.412 119.506 119.950 -0.053 0.000 2.693 76 F HA 0.668 5.194 4.527 -0.003 0.000 0.309 76 F C -0.993 174.740 175.800 -0.112 0.000 1.129 76 F CA -1.427 56.533 58.000 -0.067 0.000 0.948 76 F CB 0.722 39.677 39.000 -0.075 0.000 1.315 76 F HN 0.360 nan 8.300 nan 0.000 0.447 77 I N 2.585 123.208 120.570 0.088 0.000 2.710 77 I HA -0.000 4.168 4.170 -0.003 0.000 0.286 77 I C 0.387 176.453 176.117 -0.085 0.000 1.181 77 I CA 0.216 61.498 61.300 -0.030 0.000 1.430 77 I CB 0.465 38.463 38.000 -0.004 0.000 1.367 77 I HN 0.676 nan 8.210 nan 0.000 0.577 78 N N 4.672 123.252 118.700 -0.201 0.000 3.245 78 N HA 0.054 4.792 4.740 -0.003 0.000 0.296 78 N C -0.839 174.568 175.510 -0.172 0.000 1.254 78 N CA 0.204 53.101 53.050 -0.255 0.000 1.190 78 N CB 0.031 38.319 38.487 -0.331 0.000 1.460 78 N HN 0.575 nan 8.380 nan 0.000 0.538 79 S N 1.060 116.680 115.700 -0.132 0.000 2.592 79 S HA 0.218 4.686 4.470 -0.003 0.000 0.275 79 S C -0.654 173.889 174.600 -0.094 0.000 1.169 79 S CA -0.751 57.396 58.200 -0.088 0.000 0.958 79 S CB 0.043 63.212 63.200 -0.053 0.000 1.095 79 S HN 0.385 nan 8.310 nan 0.000 0.471 80 C N 4.323 123.600 119.300 -0.038 0.000 2.676 80 C HA 0.515 4.973 4.460 -0.003 0.000 0.416 80 C C 2.199 177.259 174.990 0.117 0.000 1.299 80 C CA 0.682 59.737 59.018 0.062 0.000 2.048 80 C CB -0.094 27.746 27.740 0.166 0.000 2.713 80 C HN 1.002 nan 8.230 nan 0.000 0.624 81 T N 0.935 115.664 114.554 0.293 0.000 3.144 81 T HA 0.061 4.410 4.350 -0.003 0.000 0.249 81 T C 1.199 176.009 174.700 0.184 0.000 1.089 81 T CA 0.878 63.131 62.100 0.255 0.000 0.989 81 T CB -0.512 68.571 68.868 0.359 0.000 0.992 81 T HN 0.931 nan 8.240 nan 0.000 0.540 82 H N 1.518 120.418 119.070 -0.283 0.000 2.283 82 H HA 0.215 4.769 4.556 -0.002 0.000 0.323 82 H C 1.315 176.461 175.328 -0.303 0.000 1.088 82 H CA 0.104 55.733 56.048 -0.697 0.000 1.511 82 H CB 0.437 29.231 29.762 -1.614 0.000 1.473 82 H HN 0.023 nan 8.280 nan 0.000 0.564 83 R N -0.216 120.039 120.500 -0.408 0.000 2.472 83 R HA 0.191 4.530 4.340 -0.003 0.000 0.279 83 R C 0.882 177.152 176.300 -0.049 0.000 0.953 83 R CA 0.537 56.475 56.100 -0.270 0.000 1.088 83 R CB 0.995 31.103 30.300 -0.321 0.000 1.197 83 R HN 0.755 nan 8.270 nan 0.000 0.536 84 G N 1.444 110.235 108.800 -0.015 0.000 2.175 84 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.244 84 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.244 84 G C 0.231 175.157 174.900 0.042 0.000 0.982 84 G CA 0.160 45.272 45.100 0.019 0.000 0.641 84 G HN 0.433 nan 8.290 nan 0.000 0.527 85 N N 0.896 119.653 118.700 0.095 0.000 2.353 85 N HA 0.264 5.002 4.740 -0.003 0.000 0.248 85 N C 0.577 176.118 175.510 0.051 0.000 1.240 85 N CA 0.609 53.723 53.050 0.106 0.000 0.862 85 N CB 0.350 38.957 38.487 0.201 0.000 1.086 85 N HN 0.640 nan 8.380 nan 0.000 0.453 86 Q N 2.858 122.669 119.800 0.018 0.000 2.330 86 Q HA 0.015 4.353 4.340 -0.003 0.000 0.279 86 Q C 0.715 176.645 176.000 -0.117 0.000 1.024 86 Q CA 0.119 55.862 55.803 -0.100 0.000 0.900 86 Q CB 0.489 29.116 28.738 -0.184 0.000 1.221 86 Q HN 0.732 nan 8.270 nan 0.000 0.396 87 I N 2.222 122.705 120.570 -0.146 0.000 2.296 87 I HA -0.036 4.133 4.170 -0.003 0.000 0.242 87 I C 0.839 176.908 176.117 -0.080 0.000 1.087 87 I CA 0.213 61.486 61.300 -0.045 0.000 1.393 87 I CB 0.289 38.265 38.000 -0.040 0.000 1.093 87 I HN 0.583 nan 8.210 nan 0.000 0.421 88 C N 1.246 120.411 119.300 -0.224 0.000 2.319 88 C HA 0.385 4.843 4.460 -0.003 0.000 0.323 88 C C 1.124 175.957 174.990 -0.261 0.000 1.277 88 C CA -0.486 58.443 59.018 -0.148 0.000 1.517 88 C CB -0.024 27.622 27.740 -0.157 0.000 2.206 88 C HN 0.392 nan 8.230 nan 0.000 0.486 89 H N 3.119 122.231 119.070 0.071 0.000 2.652 89 H HA 0.254 4.808 4.556 -0.003 0.000 0.274 89 H C 1.032 176.420 175.328 0.100 0.000 1.021 89 H CA 0.555 56.641 56.048 0.063 0.000 1.187 89 H CB 0.402 30.193 29.762 0.049 0.000 1.505 89 H HN 0.773 nan 8.280 nan 0.000 0.530 90 A N 0.859 123.833 122.820 0.257 0.000 2.354 90 A HA 0.107 4.426 4.320 -0.003 0.000 0.269 90 A C 0.766 178.508 177.584 0.263 0.000 1.109 90 A CA -0.436 51.767 52.037 0.276 0.000 0.800 90 A CB 0.695 19.943 19.000 0.413 0.000 1.045 90 A HN 0.074 nan 8.150 nan 0.000 0.489 91 D N 0.246 120.733 120.400 0.144 0.000 2.144 91 D HA 0.003 4.641 4.640 -0.003 0.000 0.200 91 D C 0.926 177.267 176.300 0.069 0.000 0.978 91 D CA 2.103 56.157 54.000 0.091 0.000 0.833 91 D CB 0.087 40.879 40.800 -0.014 0.000 0.961 91 D HN 0.702 nan 8.370 nan 0.000 0.470 92 S N -2.375 113.284 115.700 -0.068 0.000 2.636 92 S HA 0.705 5.174 4.470 -0.003 0.000 0.268 92 S C -0.096 174.080 174.600 -0.707 0.000 1.159 92 S CA -0.215 57.710 58.200 -0.459 0.000 0.815 92 S CB 2.344 65.391 63.200 -0.253 0.000 1.130 92 S HN 0.343 nan 8.310 nan 0.000 0.471 93 G N 0.742 108.857 108.800 -1.142 0.000 2.367 93 G HA2 0.320 4.279 3.960 -0.003 0.000 0.272 93 G HA3 0.320 4.279 3.960 -0.003 0.000 0.272 93 G C -2.200 172.427 174.900 -0.454 0.000 1.271 93 G CA -0.449 44.296 45.100 -0.592 0.000 0.893 93 G HN 0.931 nan 8.290 nan 0.000 0.485 94 N N 0.192 118.899 118.700 0.012 0.000 2.295 94 N HA 0.683 5.421 4.740 -0.003 0.000 0.293 94 N C -0.997 174.661 175.510 0.248 0.000 1.040 94 N CA 0.220 53.363 53.050 0.155 0.000 0.840 94 N CB 2.046 40.559 38.487 0.043 0.000 1.468 94 N HN 1.420 nan 8.380 nan 0.000 0.478 95 A N 2.980 125.927 122.820 0.212 0.000 2.488 95 A HA 0.357 4.675 4.320 -0.003 0.000 0.295 95 A C 0.015 177.479 177.584 -0.199 0.000 1.045 95 A CA -0.581 51.392 52.037 -0.108 0.000 0.703 95 A CB 1.270 19.936 19.000 -0.557 0.000 1.271 95 A HN 0.716 nan 8.150 nan 0.000 0.400 96 K N 0.481 120.771 120.400 -0.182 0.000 2.426 96 K HA 0.423 4.742 4.320 -0.003 0.000 0.193 96 K C 0.494 176.984 176.600 -0.184 0.000 1.028 96 K CA 1.144 57.353 56.287 -0.129 0.000 1.047 96 K CB 0.492 32.948 32.500 -0.073 0.000 0.821 96 K HN 0.861 nan 8.250 nan 0.000 0.513 97 A N 0.485 123.083 122.820 -0.370 0.000 2.612 97 A HA 0.665 4.983 4.320 -0.003 0.000 0.293 97 A C -1.796 175.452 177.584 -0.559 0.000 1.075 97 A CA -0.762 51.106 52.037 -0.282 0.000 0.680 97 A CB 0.850 19.784 19.000 -0.110 0.000 1.279 97 A HN 0.069 nan 8.150 nan 0.000 0.411 98 F N 0.844 120.857 119.950 0.105 0.000 2.499 98 F HA 0.525 5.051 4.527 -0.002 0.000 0.333 98 F C -0.064 175.859 175.800 0.205 0.000 1.138 98 F CA -0.662 57.403 58.000 0.109 0.000 0.945 98 F CB 2.315 41.399 39.000 0.140 0.000 1.181 98 F HN 0.307 nan 8.300 nan 0.000 0.435 99 V N 2.724 122.806 119.914 0.281 0.000 2.394 99 V HA 0.177 4.295 4.120 -0.003 0.000 0.282 99 V C -0.026 176.248 176.094 0.300 0.000 1.031 99 V CA -0.985 61.475 62.300 0.268 0.000 0.881 99 V CB 1.536 33.459 31.823 0.166 0.000 0.982 99 V HN 0.946 nan 8.190 nan 0.000 0.451 100 C N 5.049 124.574 119.300 0.375 0.000 2.566 100 C HA 0.229 4.687 4.460 -0.003 0.000 0.393 100 C C 1.468 176.617 174.990 0.264 0.000 1.309 100 C CA -0.277 58.936 59.018 0.326 0.000 1.801 100 C CB -1.327 26.653 27.740 0.400 0.000 2.493 100 C HN 0.990 nan 8.230 nan 0.000 0.575 101 N N 3.154 121.985 118.700 0.218 0.000 2.322 101 N HA 0.024 4.763 4.740 -0.003 0.000 0.194 101 N C 0.964 176.571 175.510 0.162 0.000 1.126 101 N CA -0.069 53.085 53.050 0.173 0.000 0.845 101 N CB 0.058 38.626 38.487 0.135 0.000 0.976 101 N HN 0.845 nan 8.380 nan 0.000 0.475 102 Y N 0.837 121.130 120.300 -0.012 0.000 2.130 102 Y HA -0.081 4.468 4.550 -0.003 0.000 0.287 102 Y C 1.119 176.788 175.900 -0.385 0.000 1.124 102 Y CA 1.708 59.678 58.100 -0.217 0.000 1.118 102 Y CB -0.140 38.187 38.460 -0.222 0.000 0.994 102 Y HN 0.194 nan 8.280 nan 0.000 0.497 103 H N -1.989 117.186 119.070 0.175 0.000 3.058 103 H HA 0.377 4.931 4.556 -0.003 0.000 0.266 103 H C 1.351 176.788 175.328 0.182 0.000 1.135 103 H CA 0.377 56.485 56.048 0.100 0.000 1.174 103 H CB 0.702 30.451 29.762 -0.021 0.000 1.581 103 H HN 0.324 nan 8.280 nan 0.000 0.553 104 G N 0.124 109.106 108.800 0.302 0.000 2.132 104 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.234 104 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.234 104 G C -0.505 174.601 174.900 0.344 0.000 0.989 104 G CA -0.403 44.865 45.100 0.280 0.000 0.676 104 G HN 0.145 nan 8.290 nan 0.000 0.522 105 W N -0.089 121.261 121.300 0.083 0.000 2.257 105 W HA 0.464 5.123 4.660 -0.002 0.000 0.337 105 W C 0.561 177.022 176.519 -0.097 0.000 1.321 105 W CA -0.494 56.811 57.345 -0.067 0.000 1.267 105 W CB 0.542 29.953 29.460 -0.081 0.000 1.187 105 W HN 0.172 nan 8.180 nan 0.000 0.565 106 V N 5.515 125.365 119.914 -0.106 0.000 2.384 106 V HA 0.292 4.411 4.120 -0.003 0.000 0.287 106 V C -0.724 175.200 176.094 -0.283 0.000 1.020 106 V CA -1.224 61.028 62.300 -0.080 0.000 0.850 106 V CB 0.460 32.244 31.823 -0.064 0.000 0.987 106 V HN 0.232 nan 8.190 nan 0.000 0.436 107 Y N 2.236 122.593 120.300 0.095 0.000 2.360 107 Y HA 0.691 5.240 4.550 -0.003 0.000 0.337 107 Y C 1.019 176.953 175.900 0.056 0.000 1.039 107 Y CA -0.181 57.939 58.100 0.033 0.000 1.109 107 Y CB 1.777 40.251 38.460 0.024 0.000 1.201 107 Y HN 0.755 nan 8.280 nan 0.000 0.458 108 G N 0.893 109.743 108.800 0.083 0.000 2.621 108 G HA2 0.098 4.056 3.960 -0.003 0.000 0.271 108 G HA3 0.098 4.056 3.960 -0.003 0.000 0.271 108 G C 0.246 175.267 174.900 0.203 0.000 1.236 108 G CA -0.557 44.594 45.100 0.084 0.000 0.958 108 G HN 0.806 nan 8.290 nan 0.000 0.512 109 Q N -0.532 119.410 119.800 0.237 0.000 2.437 109 Q HA -0.071 4.267 4.340 -0.003 0.000 0.210 109 Q C 1.093 177.319 176.000 0.378 0.000 0.972 109 Q CA 1.215 57.278 55.803 0.433 0.000 0.903 109 Q CB 0.177 29.096 28.738 0.301 0.000 0.967 109 Q HN 0.728 nan 8.270 nan 0.000 0.486 110 D N -1.781 118.699 120.400 0.133 0.000 2.363 110 D HA 0.089 4.727 4.640 -0.003 0.000 0.214 110 D C 1.092 177.216 176.300 -0.293 0.000 1.093 110 D CA 0.602 54.646 54.000 0.074 0.000 0.837 110 D CB 0.423 41.257 40.800 0.056 0.000 0.948 110 D HN 0.195 nan 8.370 nan 0.000 0.507 111 G N 0.004 108.273 108.800 -0.884 0.000 2.175 111 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.244 111 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.244 111 G C 0.370 175.047 174.900 -0.372 0.000 0.982 111 G CA 0.145 44.366 45.100 -1.465 0.000 0.641 111 G HN 0.394 nan 8.290 nan 0.000 0.527 112 S N 0.127 115.709 115.700 -0.197 0.000 2.552 112 S HA 0.302 4.771 4.470 -0.003 0.000 0.289 112 S C 0.475 175.025 174.600 -0.085 0.000 1.304 112 S CA -0.010 58.136 58.200 -0.091 0.000 1.063 112 S CB 1.034 64.184 63.200 -0.084 0.000 0.848 112 S HN 0.928 nan 8.310 nan 0.000 0.499 113 L N 6.762 127.902 121.223 -0.139 0.000 2.433 113 L HA 0.198 4.536 4.340 -0.003 0.000 0.284 113 L C 0.922 177.585 176.870 -0.345 0.000 1.120 113 L CA 0.263 54.871 54.840 -0.386 0.000 0.879 113 L CB 0.281 42.086 42.059 -0.423 0.000 1.232 113 L HN 0.583 nan 8.230 nan 0.000 0.454 114 V N 0.700 120.421 119.914 -0.322 0.000 2.825 114 V HA 0.354 4.473 4.120 -0.003 0.000 0.246 114 V C 0.442 176.385 176.094 -0.252 0.000 1.068 114 V CA 0.630 62.792 62.300 -0.229 0.000 1.088 114 V CB 0.003 31.739 31.823 -0.144 0.000 0.733 114 V HN 0.739 nan 8.190 nan 0.000 0.468 115 D N -0.654 119.563 120.400 -0.306 0.000 2.753 115 D HA 0.582 5.221 4.640 -0.003 0.000 0.224 115 D C -1.261 174.802 176.300 -0.395 0.000 1.213 115 D CA 0.166 53.996 54.000 -0.284 0.000 0.833 115 D CB 2.683 43.379 40.800 -0.173 0.000 1.607 115 D HN 0.419 nan 8.370 nan 0.000 0.463 116 V N 0.424 120.093 119.914 -0.409 0.000 2.638 116 V HA 0.784 4.902 4.120 -0.003 0.000 0.306 116 V C -2.812 173.193 176.094 -0.148 0.000 1.052 116 V CA -2.155 59.885 62.300 -0.434 0.000 0.885 116 V CB 1.908 33.119 31.823 -1.020 0.000 0.999 116 V HN 0.385 nan 8.190 nan 0.000 0.424 117 P HA 0.326 nan 4.420 nan 0.000 0.264 117 P C 0.411 177.757 177.300 0.077 0.000 1.183 117 P CA 0.318 63.454 63.100 0.060 0.000 0.763 117 P CB 0.149 31.924 31.700 0.125 0.000 0.807 118 L N 0.558 121.802 121.223 0.034 0.000 3.843 118 L HA -0.286 4.053 4.340 -0.003 0.000 0.411 118 L C 1.645 178.547 176.870 0.055 0.000 1.205 118 L CA 0.493 55.347 54.840 0.023 0.000 0.945 118 L CB -1.705 40.359 42.059 0.010 0.000 1.929 118 L HN 0.484 nan 8.230 nan 0.000 0.934 119 E N 0.284 120.502 120.200 0.031 0.000 2.097 119 E HA -0.270 4.079 4.350 -0.003 0.000 0.196 119 E C 2.006 178.608 176.600 0.004 0.000 1.000 119 E CA 1.773 58.180 56.400 0.011 0.000 0.804 119 E CB 0.110 29.722 29.700 -0.148 0.000 0.740 119 E HN 0.586 nan 8.360 nan 0.000 0.454 120 S N -0.460 115.222 115.700 -0.030 0.000 2.336 120 S HA -0.021 4.447 4.470 -0.003 0.000 0.216 120 S C 1.976 176.534 174.600 -0.071 0.000 1.032 120 S CA 0.637 58.818 58.200 -0.032 0.000 0.973 120 S CB -0.052 63.134 63.200 -0.023 0.000 0.888 120 S HN 0.223 nan 8.310 nan 0.000 0.455 121 R N -0.495 119.957 120.500 -0.080 0.000 2.115 121 R HA 0.026 4.364 4.340 -0.003 0.000 0.230 121 R C 2.214 178.341 176.300 -0.288 0.000 1.111 121 R CA 1.468 57.504 56.100 -0.107 0.000 0.976 121 R CB -0.395 29.870 30.300 -0.059 0.000 0.870 121 R HN 0.452 nan 8.270 nan 0.000 0.445 122 C N -2.146 116.965 119.300 -0.315 0.000 2.478 122 C HA 0.156 4.615 4.460 -0.003 0.000 0.397 122 C C 1.908 176.528 174.990 -0.617 0.000 1.360 122 C CA -0.400 58.355 59.018 -0.438 0.000 2.191 122 C CB -0.466 27.112 27.740 -0.271 0.000 2.654 122 C HN 0.395 nan 8.230 nan 0.000 0.548 123 Y N 0.603 120.703 120.300 -0.332 0.000 2.546 123 Y HA 0.039 4.587 4.550 -0.003 0.000 0.287 123 Y C 1.154 176.953 175.900 -0.169 0.000 1.158 123 Y CA 0.901 58.872 58.100 -0.215 0.000 1.307 123 Y CB -0.527 37.849 38.460 -0.139 0.000 1.036 123 Y HN 0.431 nan 8.280 nan 0.000 0.532 124 H N -0.759 118.362 119.070 0.086 0.000 2.820 124 H HA -0.221 4.334 4.556 -0.003 0.000 0.295 124 H C 0.046 175.394 175.328 0.033 0.000 1.187 124 H CA 0.748 56.821 56.048 0.041 0.000 1.144 124 H CB -2.114 27.662 29.762 0.023 0.000 1.354 124 H HN 0.465 nan 8.280 nan 0.000 0.395 125 N N -0.434 118.313 118.700 0.078 0.000 2.678 125 N HA -0.197 4.542 4.740 -0.003 0.000 0.249 125 N C 0.889 176.414 175.510 0.026 0.000 1.119 125 N CA 1.592 54.655 53.050 0.021 0.000 0.718 125 N CB -0.648 37.840 38.487 0.002 0.000 1.060 125 N HN 0.682 nan 8.380 nan 0.000 0.552 126 K N -0.432 120.015 120.400 0.079 0.000 2.358 126 K HA 0.152 4.471 4.320 -0.003 0.000 0.197 126 K C 0.450 177.064 176.600 0.023 0.000 1.025 126 K CA -0.336 55.990 56.287 0.065 0.000 1.104 126 K CB 0.426 32.995 32.500 0.116 0.000 0.855 126 K HN 0.064 nan 8.250 nan 0.000 0.531 127 L N 2.334 123.528 121.223 -0.049 0.000 2.361 127 L HA 0.090 4.428 4.340 -0.003 0.000 0.278 127 L C -0.460 176.291 176.870 -0.199 0.000 1.113 127 L CA 0.144 54.874 54.840 -0.184 0.000 0.849 127 L CB 0.578 42.292 42.059 -0.574 0.000 1.155 127 L HN -0.069 nan 8.230 nan 0.000 0.452 128 D N 4.236 124.556 120.400 -0.135 0.000 2.494 128 D HA 0.091 4.729 4.640 -0.003 0.000 0.217 128 D C 0.912 177.117 176.300 -0.159 0.000 1.153 128 D CA 0.038 53.964 54.000 -0.123 0.000 0.954 128 D CB 0.569 41.331 40.800 -0.064 0.000 1.034 128 D HN 0.566 nan 8.370 nan 0.000 0.518 129 K N 1.567 121.827 120.400 -0.233 0.000 2.103 129 K HA -0.187 4.131 4.320 -0.003 0.000 0.207 129 K C 1.729 178.232 176.600 -0.162 0.000 1.048 129 K CA 0.968 57.093 56.287 -0.270 0.000 0.930 129 K CB 0.168 32.469 32.500 -0.331 0.000 0.716 129 K HN 0.523 nan 8.250 nan 0.000 0.444 130 Q N 0.582 120.310 119.800 -0.120 0.000 2.248 130 Q HA -0.175 4.163 4.340 -0.003 0.000 0.208 130 Q C 1.234 177.206 176.000 -0.046 0.000 0.984 130 Q CA 1.049 56.807 55.803 -0.075 0.000 0.875 130 Q CB 0.017 28.720 28.738 -0.059 0.000 0.910 130 Q HN 0.310 nan 8.270 nan 0.000 0.433 131 E N -0.197 119.978 120.200 -0.042 0.000 2.474 131 E HA 0.097 4.445 4.350 -0.003 0.000 0.195 131 E C 0.764 177.374 176.600 0.016 0.000 1.039 131 E CA 0.209 56.603 56.400 -0.010 0.000 0.881 131 E CB 0.549 30.246 29.700 -0.004 0.000 0.970 131 E HN 0.314 nan 8.360 nan 0.000 0.486 132 L N 0.539 121.766 121.223 0.007 0.000 3.110 132 L HA 0.354 4.692 4.340 -0.003 0.000 0.266 132 L C 0.455 177.404 176.870 0.130 0.000 1.257 132 L CA -0.507 54.382 54.840 0.080 0.000 1.038 132 L CB 0.617 42.718 42.059 0.071 0.000 1.395 132 L HN -0.146 nan 8.230 nan 0.000 0.566 133 A N 0.890 123.754 122.820 0.074 0.000 2.498 133 A HA 0.533 4.851 4.320 -0.003 0.000 0.239 133 A C 0.923 178.581 177.584 0.124 0.000 1.068 133 A CA 0.168 52.260 52.037 0.093 0.000 0.766 133 A CB 0.248 19.256 19.000 0.012 0.000 1.003 133 A HN 0.366 nan 8.150 nan 0.000 0.497 134 A N 2.250 125.131 122.820 0.102 0.000 2.531 134 A HA 0.294 4.613 4.320 -0.003 0.000 0.236 134 A C 0.767 178.376 177.584 0.042 0.000 1.062 134 A CA 0.196 52.227 52.037 -0.010 0.000 0.760 134 A CB -0.072 18.820 19.000 -0.179 0.000 0.995 134 A HN 0.899 nan 8.150 nan 0.000 0.501 135 K N 2.322 122.763 120.400 0.069 0.000 2.436 135 K HA 0.129 4.447 4.320 -0.003 0.000 0.282 135 K C 0.635 177.307 176.600 0.120 0.000 1.044 135 K CA 0.466 56.796 56.287 0.071 0.000 1.028 135 K CB 0.163 32.687 32.500 0.040 0.000 0.919 135 K HN 0.858 nan 8.250 nan 0.000 0.474 136 S N 2.298 118.063 115.700 0.107 0.000 2.593 136 S HA 0.282 4.750 4.470 -0.003 0.000 0.269 136 S C -0.138 174.545 174.600 0.138 0.000 1.334 136 S CA -0.918 57.367 58.200 0.141 0.000 1.015 136 S CB 1.402 64.666 63.200 0.106 0.000 0.912 136 S HN 0.307 nan 8.310 nan 0.000 0.541 137 V N 2.583 122.581 119.914 0.140 0.000 2.588 137 V HA 0.445 4.564 4.120 -0.003 0.000 0.304 137 V C 0.100 176.234 176.094 0.068 0.000 1.042 137 V CA -1.006 61.353 62.300 0.098 0.000 0.877 137 V CB 1.653 33.517 31.823 0.068 0.000 0.996 137 V HN 0.930 nan 8.190 nan 0.000 0.425 138 R N 2.612 123.116 120.500 0.008 0.000 2.449 138 R HA 0.476 4.814 4.340 -0.003 0.000 0.296 138 R C -0.860 175.539 176.300 0.165 0.000 1.047 138 R CA -0.191 55.948 56.100 0.064 0.000 1.018 138 R CB 0.757 31.046 30.300 -0.018 0.000 0.962 138 R HN 0.484 nan 8.270 nan 0.000 0.428 139 V N 3.381 123.457 119.914 0.271 0.000 2.448 139 V HA 0.280 4.398 4.120 -0.003 0.000 0.295 139 V C -0.082 176.222 176.094 0.350 0.000 1.025 139 V CA -0.584 61.921 62.300 0.342 0.000 0.859 139 V CB 1.679 33.647 31.823 0.242 0.000 0.988 139 V HN 0.771 nan 8.190 nan 0.000 0.431 140 E N 1.776 122.187 120.200 0.351 0.000 2.312 140 E HA 0.711 5.060 4.350 -0.003 0.000 0.267 140 E C -0.807 175.841 176.600 0.080 0.000 0.894 140 E CA -0.690 55.749 56.400 0.066 0.000 0.773 140 E CB 2.681 32.187 29.700 -0.323 0.000 1.241 140 E HN 0.802 nan 8.360 nan 0.000 0.432 141 T N -1.113 113.470 114.554 0.049 0.000 2.893 141 T HA 0.534 4.882 4.350 -0.003 0.000 0.291 141 T C -1.309 173.492 174.700 0.168 0.000 1.028 141 T CA -0.661 61.488 62.100 0.080 0.000 0.995 141 T CB 0.941 69.758 68.868 -0.086 0.000 1.051 141 T HN 0.535 nan 8.240 nan 0.000 0.470 142 Y N 1.341 121.709 120.300 0.114 0.000 2.322 142 Y HA 0.431 4.979 4.550 -0.003 0.000 0.324 142 Y C 0.238 176.306 175.900 0.279 0.000 1.027 142 Y CA -0.794 57.406 58.100 0.166 0.000 1.179 142 Y CB 1.143 39.716 38.460 0.188 0.000 1.136 142 Y HN 1.006 nan 8.280 nan 0.000 0.449 143 K N 4.340 124.587 120.400 -0.255 0.000 3.071 143 K HA -0.256 4.062 4.320 -0.003 0.000 0.265 143 K C 0.906 177.451 176.600 -0.093 0.000 1.060 143 K CA 1.161 57.371 56.287 -0.128 0.000 0.767 143 K CB -1.435 31.038 32.500 -0.045 0.000 1.241 143 K HN 1.262 nan 8.250 nan 0.000 0.486 144 G N -1.046 107.570 108.800 -0.306 0.000 2.268 144 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.240 144 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.240 144 G C 0.114 174.181 174.900 -1.389 0.000 1.010 144 G CA 0.147 44.732 45.100 -0.858 0.000 0.618 144 G HN 0.228 nan 8.290 nan 0.000 0.516 145 F N 1.429 120.932 119.950 -0.746 0.000 2.443 145 F HA 0.627 5.152 4.527 -0.002 0.000 0.353 145 F C 1.103 176.769 175.800 -0.224 0.000 1.101 145 F CA -0.265 57.411 58.000 -0.540 0.000 1.226 145 F CB 0.810 39.495 39.000 -0.526 0.000 1.140 145 F HN -0.031 nan 8.300 nan 0.000 0.557 146 I N 4.222 124.703 120.570 -0.150 0.000 2.378 146 I HA 0.339 4.508 4.170 -0.003 0.000 0.291 146 I C -0.896 175.245 176.117 0.040 0.000 0.992 146 I CA -0.508 60.748 61.300 -0.074 0.000 1.154 146 I CB 1.100 38.935 38.000 -0.274 0.000 1.315 146 I HN 0.347 nan 8.210 nan 0.000 0.448 147 F N 3.003 123.034 119.950 0.136 0.000 2.579 147 F HA 0.807 5.332 4.527 -0.003 0.000 0.324 147 F C 0.654 176.681 175.800 0.379 0.000 1.058 147 F CA -0.828 57.341 58.000 0.282 0.000 0.944 147 F CB 2.108 41.335 39.000 0.379 0.000 1.245 147 F HN 0.347 nan 8.300 nan 0.000 0.477 148 G N -0.377 108.739 108.800 0.526 0.000 2.563 148 G HA2 0.574 4.532 3.960 -0.003 0.000 0.302 148 G HA3 0.574 4.532 3.960 -0.003 0.000 0.302 148 G C -2.192 172.609 174.900 -0.166 0.000 1.301 148 G CA -0.795 44.422 45.100 0.195 0.000 0.965 148 G HN 0.880 nan 8.290 nan 0.000 0.480 149 C N 1.032 119.976 119.300 -0.593 0.000 2.782 149 C HA 0.624 5.082 4.460 -0.003 0.000 0.328 149 C C 0.545 175.176 174.990 -0.598 0.000 1.145 149 C CA -0.653 57.815 59.018 -0.917 0.000 1.358 149 C CB 0.772 27.340 27.740 -1.953 0.000 1.841 149 C HN 0.942 nan 8.230 nan 0.000 0.477 150 H N 0.829 119.738 119.070 -0.269 0.000 2.547 150 H HA 0.144 4.699 4.556 -0.003 0.000 0.272 150 H C 0.170 175.424 175.328 -0.124 0.000 0.971 150 H CA 0.668 56.627 56.048 -0.149 0.000 1.245 150 H CB 0.207 29.914 29.762 -0.091 0.000 1.440 150 H HN 0.644 nan 8.280 nan 0.000 0.540 151 D N 2.367 122.740 120.400 -0.044 0.000 2.316 151 D HA 0.052 4.691 4.640 -0.003 0.000 0.245 151 D C -1.486 174.795 176.300 -0.032 0.000 1.171 151 D CA -2.185 51.822 54.000 0.012 0.000 0.856 151 D CB 1.826 42.698 40.800 0.120 0.000 1.090 151 D HN 0.068 nan 8.370 nan 0.000 0.476 152 P HA -0.085 nan 4.420 nan 0.000 0.225 152 P C 0.377 177.685 177.300 0.013 0.000 1.148 152 P CA 0.807 63.909 63.100 0.004 0.000 0.779 152 P CB 0.430 32.143 31.700 0.022 0.000 0.780 153 E N -0.546 119.680 120.200 0.043 0.000 2.465 153 E HA 0.247 4.596 4.350 -0.003 0.000 0.191 153 E C 0.641 177.214 176.600 -0.045 0.000 1.053 153 E CA -0.453 55.981 56.400 0.057 0.000 0.869 153 E CB 0.141 29.926 29.700 0.142 0.000 0.977 153 E HN 0.198 nan 8.360 nan 0.000 0.483 154 A N 2.520 125.233 122.820 -0.178 0.000 2.386 154 A HA 0.313 4.631 4.320 -0.003 0.000 0.248 154 A C -2.189 175.134 177.584 -0.435 0.000 1.082 154 A CA -1.231 50.394 52.037 -0.686 0.000 0.789 154 A CB 0.000 18.690 19.000 -0.517 0.000 1.025 154 A HN -0.090 nan 8.150 nan 0.000 0.490 155 P HA 0.097 nan 4.420 nan 0.000 0.270 155 P C 0.293 177.594 177.300 0.002 0.000 1.227 155 P CA 0.012 62.955 63.100 -0.261 0.000 0.788 155 P CB 0.296 31.790 31.700 -0.342 0.000 0.926 156 S N 0.932 116.607 115.700 -0.041 0.000 2.576 156 S HA -0.026 4.443 4.470 -0.003 0.000 0.272 156 S C 1.212 175.565 174.600 -0.413 0.000 1.352 156 S CA -0.480 57.652 58.200 -0.113 0.000 1.021 156 S CB -0.132 62.993 63.200 -0.125 0.000 0.887 156 S HN 0.398 nan 8.310 nan 0.000 0.542 157 L N 1.782 122.388 121.223 -1.027 0.000 2.013 157 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 157 L C 2.621 179.086 176.870 -0.676 0.000 1.073 157 L CA 2.654 56.689 54.840 -1.341 0.000 0.753 157 L CB -1.435 39.785 42.059 -1.399 0.000 0.890 157 L HN 1.008 nan 8.230 nan 0.000 0.432 158 E N -1.936 117.968 120.200 -0.494 0.000 2.153 158 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 158 E C 1.525 177.960 176.600 -0.274 0.000 0.988 158 E CA 1.452 57.598 56.400 -0.423 0.000 0.811 158 E CB -0.512 29.020 29.700 -0.279 0.000 0.746 158 E HN 0.495 nan 8.360 nan 0.000 0.466 159 D N -0.026 120.263 120.400 -0.185 0.000 2.183 159 D HA -0.127 4.512 4.640 -0.003 0.000 0.203 159 D C 1.562 177.858 176.300 -0.007 0.000 0.969 159 D CA 0.835 54.791 54.000 -0.074 0.000 0.842 159 D CB -0.317 40.451 40.800 -0.053 0.000 0.957 159 D HN 0.338 nan 8.370 nan 0.000 0.484 160 Y N 1.181 121.334 120.300 -0.245 0.000 2.200 160 Y HA -0.114 4.434 4.550 -0.003 0.000 0.290 160 Y C 2.088 178.009 175.900 0.035 0.000 1.137 160 Y CA 1.200 59.138 58.100 -0.271 0.000 1.163 160 Y CB -0.089 38.255 38.460 -0.193 0.000 0.988 160 Y HN -0.109 nan 8.280 nan 0.000 0.518 161 L N -0.469 120.665 121.223 -0.148 0.000 2.056 161 L HA -0.017 4.322 4.340 -0.003 0.000 0.207 161 L C 2.204 179.069 176.870 -0.008 0.000 1.078 161 L CA 0.836 55.563 54.840 -0.188 0.000 0.749 161 L CB -1.338 40.472 42.059 -0.415 0.000 0.901 161 L HN 0.553 nan 8.230 nan 0.000 0.433 162 G N 0.436 109.207 108.800 -0.049 0.000 2.660 162 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.321 162 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.321 162 G C 0.769 175.679 174.900 0.017 0.000 1.246 162 G CA 0.752 45.848 45.100 -0.007 0.000 1.000 162 G HN 0.406 nan 8.290 nan 0.000 0.550 163 E N 0.024 120.254 120.200 0.050 0.000 2.427 163 E HA 0.128 4.477 4.350 -0.003 0.000 0.196 163 E C 2.105 178.863 176.600 0.263 0.000 1.028 163 E CA 0.352 56.819 56.400 0.111 0.000 0.864 163 E CB -0.006 29.749 29.700 0.092 0.000 0.813 163 E HN 0.431 nan 8.360 nan 0.000 0.514 164 F N 1.401 121.425 119.950 0.124 0.000 2.365 164 F HA -0.091 4.434 4.527 -0.003 0.000 0.300 164 F C 2.098 177.948 175.800 0.083 0.000 1.090 164 F CA 0.712 58.851 58.000 0.231 0.000 1.408 164 F CB 0.230 39.289 39.000 0.099 0.000 1.060 164 F HN -0.129 nan 8.300 nan 0.000 0.534 165 R N -0.682 119.820 120.500 0.003 0.000 2.159 165 R HA -0.221 4.117 4.340 -0.003 0.000 0.237 165 R C 2.075 178.308 176.300 -0.111 0.000 1.131 165 R CA 1.602 57.631 56.100 -0.118 0.000 0.982 165 R CB -0.707 29.519 30.300 -0.123 0.000 0.868 165 R HN 0.390 nan 8.270 nan 0.000 0.453 166 F N 0.522 120.309 119.950 -0.271 0.000 2.095 166 F HA -0.274 4.251 4.527 -0.003 0.000 0.298 166 F C 1.512 176.972 175.800 -0.567 0.000 1.104 166 F CA 1.536 59.288 58.000 -0.414 0.000 1.232 166 F CB -0.255 38.418 39.000 -0.546 0.000 0.987 166 F HN -0.066 nan 8.300 nan 0.000 0.475 167 Y N -0.068 120.137 120.300 -0.158 0.000 2.243 167 Y HA -0.076 4.473 4.550 -0.003 0.000 0.293 167 Y C 2.352 177.925 175.900 -0.545 0.000 1.124 167 Y CA 1.105 58.973 58.100 -0.387 0.000 1.159 167 Y CB -0.701 37.404 38.460 -0.593 0.000 1.008 167 Y HN 0.011 nan 8.280 nan 0.000 0.527 168 L N -0.149 120.705 121.223 -0.615 0.000 2.083 168 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 168 L C 1.744 178.264 176.870 -0.584 0.000 1.083 168 L CA 1.185 55.507 54.840 -0.864 0.000 0.752 168 L CB -0.479 40.922 42.059 -1.096 0.000 0.899 168 L HN 0.197 nan 8.230 nan 0.000 0.433 169 D N -0.513 119.636 120.400 -0.418 0.000 2.149 169 D HA -0.166 4.473 4.640 -0.003 0.000 0.198 169 D C 2.154 177.974 176.300 -0.799 0.000 0.990 169 D CA 1.593 55.319 54.000 -0.457 0.000 0.839 169 D CB -0.273 40.262 40.800 -0.443 0.000 0.948 169 D HN 0.257 nan 8.370 nan 0.000 0.460 170 T N 0.923 114.972 114.554 -0.842 0.000 2.684 170 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 170 T C 2.194 176.668 174.700 -0.377 0.000 1.036 170 T CA 1.496 63.155 62.100 -0.736 0.000 1.148 170 T CB -0.199 68.437 68.868 -0.387 0.000 0.863 170 T HN 0.390 nan 8.240 nan 0.000 0.436 171 I N -3.132 117.157 120.570 -0.469 0.000 2.628 171 I HA 0.174 4.342 4.170 -0.003 0.000 0.255 171 I C 2.152 178.272 176.117 0.004 0.000 1.119 171 I CA 0.277 61.315 61.300 -0.436 0.000 1.448 171 I CB -0.418 36.795 38.000 -1.312 0.000 1.133 171 I HN 0.115 nan 8.210 nan 0.000 0.438 172 W N 2.172 123.302 121.300 -0.283 0.000 2.381 172 W HA -0.002 4.656 4.660 -0.002 0.000 0.301 172 W C 2.638 179.147 176.519 -0.016 0.000 1.205 172 W CA 1.316 58.607 57.345 -0.090 0.000 1.285 172 W CB -0.642 28.762 29.460 -0.094 0.000 1.133 172 W HN 0.342 nan 8.180 nan 0.000 0.521 173 E N -0.862 119.421 120.200 0.138 0.000 2.042 173 E HA 0.180 4.529 4.350 -0.003 0.000 0.189 173 E C 1.691 178.393 176.600 0.171 0.000 0.974 173 E CA 1.288 57.765 56.400 0.128 0.000 0.806 173 E CB -0.337 29.448 29.700 0.141 0.000 0.769 173 E HN 0.023 nan 8.360 nan 0.000 0.451 174 G N -0.748 108.117 108.800 0.107 0.000 2.575 174 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.267 174 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.267 174 G C 0.614 175.579 174.900 0.108 0.000 1.264 174 G CA -0.032 45.159 45.100 0.150 0.000 0.935 174 G HN 0.566 nan 8.290 nan 0.000 0.568 175 G N -0.371 108.452 108.800 0.039 0.000 3.044 175 G HA2 0.619 4.577 3.960 -0.003 0.000 0.223 175 G HA3 0.619 4.577 3.960 -0.003 0.000 0.223 175 G C 0.821 175.729 174.900 0.013 0.000 1.123 175 G CA 1.522 46.592 45.100 -0.050 0.000 0.765 175 G HN 1.646 nan 8.290 nan 0.000 0.546 176 G N -0.175 108.699 108.800 0.124 0.000 3.364 176 G HA2 0.444 4.403 3.960 -0.003 0.000 0.191 176 G HA3 0.444 4.403 3.960 -0.003 0.000 0.191 176 G C 1.041 176.031 174.900 0.150 0.000 1.352 176 G CA 0.609 45.780 45.100 0.119 0.000 0.758 176 G HN 0.356 nan 8.290 nan 0.000 0.730 177 A N -0.841 122.096 122.820 0.195 0.000 2.251 177 A HA 0.568 4.886 4.320 -0.003 0.000 0.209 177 A C 1.286 178.937 177.584 0.112 0.000 1.187 177 A CA 1.428 53.539 52.037 0.124 0.000 0.823 177 A CB -0.910 18.146 19.000 0.094 0.000 0.846 177 A HN 2.406 nan 8.150 nan 0.000 0.486 178 G N -1.427 107.474 108.800 0.168 0.000 2.707 178 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.686 178 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.686 178 G C -0.511 174.429 174.900 0.068 0.000 1.315 178 G CA -0.472 44.715 45.100 0.145 0.000 0.832 178 G HN 0.537 nan 8.290 nan 0.000 0.573 179 L N 0.830 122.088 121.223 0.058 0.000 2.421 179 L HA 0.695 5.033 4.340 -0.003 0.000 0.263 179 L C 0.978 177.609 176.870 -0.398 0.000 1.122 179 L CA -0.347 54.434 54.840 -0.099 0.000 0.804 179 L CB 1.271 43.333 42.059 0.005 0.000 1.150 179 L HN 0.991 nan 8.230 nan 0.000 0.457 180 E N 1.431 121.235 120.200 -0.661 0.000 2.459 180 E HA 0.645 4.993 4.350 -0.003 0.000 0.275 180 E C -1.512 174.466 176.600 -1.037 0.000 0.987 180 E CA -1.008 54.578 56.400 -1.355 0.000 0.828 180 E CB 1.722 30.798 29.700 -1.040 0.000 1.428 180 E HN 0.321 nan 8.360 nan 0.000 0.457 181 L N 0.773 121.334 121.223 -1.103 0.000 2.331 181 L HA 0.529 4.868 4.340 -0.003 0.000 0.275 181 L C -0.530 176.097 176.870 -0.406 0.000 1.022 181 L CA -1.099 53.329 54.840 -0.686 0.000 0.812 181 L CB 1.496 43.062 42.059 -0.823 0.000 1.257 181 L HN 0.424 nan 8.230 nan 0.000 0.435 182 L N 1.366 122.466 121.223 -0.204 0.000 2.349 182 L HA 0.655 4.993 4.340 -0.003 0.000 0.278 182 L C 0.052 176.979 176.870 0.095 0.000 0.996 182 L CA -0.143 54.645 54.840 -0.087 0.000 0.825 182 L CB 1.684 43.683 42.059 -0.101 0.000 1.243 182 L HN 0.755 nan 8.230 nan 0.000 0.412 183 G N 3.944 112.814 108.800 0.118 0.000 2.971 183 G HA2 0.641 4.599 3.960 -0.003 0.000 0.235 183 G HA3 0.641 4.599 3.960 -0.003 0.000 0.235 183 G C -2.652 172.248 174.900 0.000 0.000 1.351 183 G CA -0.761 44.421 45.100 0.136 0.000 1.039 183 G HN 0.438 nan 8.290 nan 0.000 0.563 184 P HA 0.275 nan 4.420 nan 0.000 0.269 184 P C -2.550 174.609 177.300 -0.235 0.000 1.215 184 P CA -0.756 62.283 63.100 -0.101 0.000 0.780 184 P CB 0.550 32.174 31.700 -0.127 0.000 0.898 185 P HA 0.264 nan 4.420 nan 0.000 0.278 185 P C -0.160 176.846 177.300 -0.490 0.000 1.238 185 P CA -0.282 62.388 63.100 -0.718 0.000 0.794 185 P CB 0.697 31.688 31.700 -1.181 0.000 0.955 186 M N 2.042 121.423 119.600 -0.365 0.000 2.248 186 M HA 0.170 4.649 4.480 -0.003 0.000 0.337 186 M C 0.596 176.676 176.300 -0.366 0.000 1.121 186 M CA 0.857 55.986 55.300 -0.285 0.000 1.155 186 M CB 0.239 32.739 32.600 -0.165 0.000 1.514 186 M HN 0.184 nan 8.290 nan 0.000 0.452 187 K N 1.337 121.539 120.400 -0.330 0.000 2.482 187 K HA 0.614 4.933 4.320 -0.003 0.000 0.251 187 K C -1.264 175.263 176.600 -0.121 0.000 0.936 187 K CA -0.720 55.387 56.287 -0.300 0.000 0.791 187 K CB 2.148 34.345 32.500 -0.505 0.000 1.213 187 K HN 0.794 nan 8.250 nan 0.000 0.428 188 S N 1.992 117.673 115.700 -0.032 0.000 2.607 188 S HA 0.591 5.059 4.470 -0.003 0.000 0.273 188 S C -0.951 173.667 174.600 0.030 0.000 1.148 188 S CA -1.065 57.130 58.200 -0.008 0.000 0.833 188 S CB 0.974 64.166 63.200 -0.013 0.000 1.130 188 S HN 0.418 nan 8.310 nan 0.000 0.470 189 L N 1.389 122.614 121.223 0.002 0.000 2.334 189 L HA 0.760 5.098 4.340 -0.003 0.000 0.275 189 L C -1.178 175.654 176.870 -0.062 0.000 1.036 189 L CA -1.005 53.818 54.840 -0.027 0.000 0.807 189 L CB 1.498 43.505 42.059 -0.087 0.000 1.231 189 L HN 0.689 nan 8.230 nan 0.000 0.438 190 L N 1.917 123.113 121.223 -0.044 0.000 2.464 190 L HA 0.372 4.710 4.340 -0.003 0.000 0.266 190 L C -0.399 176.474 176.870 0.004 0.000 0.965 190 L CA -0.212 54.625 54.840 -0.006 0.000 0.833 190 L CB 1.593 43.748 42.059 0.160 0.000 1.296 190 L HN 0.389 nan 8.230 nan 0.000 0.405 191 H N 4.525 123.694 119.070 0.165 0.000 2.970 191 H HA 0.344 4.898 4.556 -0.003 0.000 0.226 191 H C -0.203 175.305 175.328 0.299 0.000 1.909 191 H CA 0.237 56.431 56.048 0.243 0.000 1.388 191 H CB -0.331 29.545 29.762 0.190 0.000 1.773 191 H HN 0.693 nan 8.280 nan 0.000 0.559 192 C N -0.011 119.464 119.300 0.291 0.000 3.171 192 C HA 0.439 4.897 4.460 -0.003 0.000 0.308 192 C C 0.406 175.456 174.990 0.100 0.000 1.334 192 C CA -1.357 57.756 59.018 0.158 0.000 1.473 192 C CB 1.700 29.470 27.740 0.050 0.000 1.866 192 C HN 0.592 nan 8.230 nan 0.000 0.465 193 N N 1.655 120.337 118.700 -0.030 0.000 2.492 193 N HA 0.021 4.760 4.740 -0.003 0.000 0.260 193 N C 1.231 176.689 175.510 -0.086 0.000 1.215 193 N CA 0.159 53.186 53.050 -0.038 0.000 0.923 193 N CB 0.682 39.091 38.487 -0.131 0.000 1.092 193 N HN 1.035 nan 8.380 nan 0.000 0.448 194 W N 4.706 126.039 121.300 0.055 0.000 2.387 194 W HA -0.088 4.570 4.660 -0.002 0.000 0.272 194 W C 0.524 177.009 176.519 -0.056 0.000 1.224 194 W CA 0.325 57.706 57.345 0.060 0.000 1.210 194 W CB -0.431 29.152 29.460 0.206 0.000 1.125 194 W HN 0.522 nan 8.180 nan 0.000 0.572 195 K N 0.795 120.722 120.400 -0.789 0.000 2.305 195 K HA -0.018 4.300 4.320 -0.003 0.000 0.199 195 K C 2.086 178.361 176.600 -0.542 0.000 1.047 195 K CA 1.008 56.834 56.287 -0.768 0.000 0.976 195 K CB 0.041 32.183 32.500 -0.596 0.000 0.765 195 K HN 0.014 nan 8.250 nan 0.000 0.474 196 V N 1.582 121.123 119.914 -0.622 0.000 2.261 196 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 196 V C -0.973 174.845 176.094 -0.459 0.000 1.047 196 V CA 1.614 63.582 62.300 -0.554 0.000 1.015 196 V CB -1.432 30.014 31.823 -0.629 0.000 0.642 196 V HN 0.152 nan 8.190 nan 0.000 0.446 197 P HA -0.089 nan 4.420 nan 0.000 0.215 197 P C 2.000 178.877 177.300 -0.706 0.000 1.153 197 P CA 1.288 63.899 63.100 -0.816 0.000 0.853 197 P CB -0.131 30.416 31.700 -1.922 0.000 0.788 198 V N 1.270 120.730 119.914 -0.756 0.000 2.261 198 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 198 V C 2.582 178.306 176.094 -0.616 0.000 1.047 198 V CA 2.380 64.331 62.300 -0.582 0.000 1.015 198 V CB -1.630 29.947 31.823 -0.410 0.000 0.642 198 V HN 0.304 nan 8.190 nan 0.000 0.446 199 E N 0.840 120.576 120.200 -0.773 0.000 2.153 199 E HA -0.293 4.055 4.350 -0.003 0.000 0.194 199 E C 2.068 178.262 176.600 -0.676 0.000 0.988 199 E CA 1.702 57.571 56.400 -0.885 0.000 0.811 199 E CB -0.585 28.682 29.700 -0.721 0.000 0.746 199 E HN 0.679 nan 8.360 nan 0.000 0.466 200 N N 0.179 118.645 118.700 -0.390 0.000 2.106 200 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 200 N C 1.523 176.943 175.510 -0.150 0.000 1.029 200 N CA 1.195 54.094 53.050 -0.252 0.000 0.848 200 N CB -0.177 38.165 38.487 -0.241 0.000 1.007 200 N HN 0.199 nan 8.380 nan 0.000 0.423 201 F N 0.535 120.362 119.950 -0.205 0.000 2.293 201 F HA 0.031 4.557 4.527 -0.002 0.000 0.297 201 F C 2.381 178.125 175.800 -0.093 0.000 1.089 201 F CA 0.283 58.239 58.000 -0.074 0.000 1.377 201 F CB -0.580 38.392 39.000 -0.048 0.000 1.051 201 F HN -0.144 nan 8.300 nan 0.000 0.511 202 V N -0.865 119.023 119.914 -0.042 0.000 2.358 202 V HA -0.072 4.046 4.120 -0.003 0.000 0.246 202 V C 1.894 177.971 176.094 -0.028 0.000 1.047 202 V CA 2.205 64.467 62.300 -0.064 0.000 1.035 202 V CB -0.342 31.352 31.823 -0.214 0.000 0.658 202 V HN 0.387 nan 8.190 nan 0.000 0.452 203 G N -1.479 107.245 108.800 -0.126 0.000 4.000 203 G HA2 0.119 4.078 3.960 -0.003 0.000 0.260 203 G HA3 0.119 4.078 3.960 -0.003 0.000 0.260 203 G C -0.221 174.794 174.900 0.192 0.000 1.047 203 G CA 0.352 45.460 45.100 0.014 0.000 0.860 203 G HN 0.397 nan 8.290 nan 0.000 0.464 204 D N 1.064 121.551 120.400 0.145 0.000 2.540 204 D HA 0.356 4.995 4.640 -0.003 0.000 0.251 204 D C 1.606 178.067 176.300 0.269 0.000 1.159 204 D CA -0.220 53.959 54.000 0.297 0.000 0.974 204 D CB 0.537 41.502 40.800 0.276 0.000 0.996 204 D HN 0.051 nan 8.370 nan 0.000 0.512 205 G N 0.825 109.593 108.800 -0.053 0.000 2.572 205 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.216 205 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.216 205 G C 1.231 176.232 174.900 0.167 0.000 1.133 205 G CA 0.141 45.136 45.100 -0.177 0.000 0.791 205 G HN 0.553 nan 8.290 nan 0.000 0.538 206 Y N 1.178 121.498 120.300 0.034 0.000 2.224 206 Y HA -0.236 4.313 4.550 -0.003 0.000 0.289 206 Y C 2.905 178.891 175.900 0.143 0.000 1.146 206 Y CA 1.575 59.713 58.100 0.063 0.000 1.182 206 Y CB 0.122 38.587 38.460 0.009 0.000 0.983 206 Y HN 0.497 nan 8.280 nan 0.000 0.524 207 H N -1.718 117.404 119.070 0.087 0.000 2.470 207 H HA -0.072 4.482 4.556 -0.003 0.000 0.289 207 H C 2.092 177.471 175.328 0.086 0.000 1.033 207 H CA 1.302 57.349 56.048 -0.001 0.000 1.331 207 H CB -0.942 28.833 29.762 0.021 0.000 1.414 207 H HN 0.305 nan 8.280 nan 0.000 0.545 208 V N 1.750 121.400 119.914 -0.440 0.000 2.250 208 V HA -0.262 3.856 4.120 -0.003 0.000 0.250 208 V C 3.052 179.130 176.094 -0.026 0.000 1.060 208 V CA 2.295 64.445 62.300 -0.250 0.000 1.030 208 V CB -1.234 30.621 31.823 0.053 0.000 0.643 208 V HN 0.685 nan 8.190 nan 0.000 0.445 209 G N -2.215 106.620 108.800 0.058 0.000 2.471 209 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.219 209 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.219 209 G C 1.398 176.354 174.900 0.093 0.000 1.125 209 G CA 0.565 45.719 45.100 0.091 0.000 0.775 209 G HN 0.623 nan 8.290 nan 0.000 0.548 210 W N 0.722 121.946 121.300 -0.127 0.000 2.726 210 W HA 0.005 4.663 4.660 -0.003 0.000 0.285 210 W C 2.180 178.610 176.519 -0.148 0.000 1.110 210 W CA 1.231 58.495 57.345 -0.135 0.000 1.579 210 W CB -0.215 29.133 29.460 -0.187 0.000 1.118 210 W HN 0.173 nan 8.180 nan 0.000 0.556 211 T N 0.320 114.853 114.554 -0.035 0.000 2.684 211 T HA -0.195 4.153 4.350 -0.003 0.000 0.267 211 T C 0.854 175.319 174.700 -0.392 0.000 1.036 211 T CA 1.345 63.295 62.100 -0.250 0.000 1.148 211 T CB -0.572 68.118 68.868 -0.296 0.000 0.863 211 T HN 0.102 nan 8.240 nan 0.000 0.436 212 H N 0.368 119.395 119.070 -0.071 0.000 2.577 212 H HA 0.618 5.173 4.556 -0.003 0.000 0.306 212 H C 1.832 177.103 175.328 -0.096 0.000 1.109 212 H CA -0.004 55.996 56.048 -0.080 0.000 1.063 212 H CB -0.525 29.196 29.762 -0.069 0.000 1.535 212 H HN 0.316 nan 8.280 nan 0.000 0.532 213 A N 1.393 124.161 122.820 -0.087 0.000 1.896 213 A HA -0.090 4.228 4.320 -0.003 0.000 0.220 213 A C 1.511 179.053 177.584 -0.070 0.000 1.206 213 A CA 1.760 53.726 52.037 -0.119 0.000 0.647 213 A CB -0.251 18.595 19.000 -0.256 0.000 0.828 213 A HN 0.459 nan 8.150 nan 0.000 0.455 214 A N -1.755 121.026 122.820 -0.065 0.000 2.337 214 A HA 0.728 5.046 4.320 -0.003 0.000 0.329 214 A C 0.137 177.714 177.584 -0.012 0.000 1.146 214 A CA 0.001 52.014 52.037 -0.039 0.000 0.800 214 A CB 0.927 19.897 19.000 -0.050 0.000 1.220 214 A HN 1.397 nan 8.150 nan 0.000 0.472 215 A N 1.353 124.160 122.820 -0.022 0.000 2.264 215 A HA 0.864 5.183 4.320 -0.003 0.000 0.304 215 A C -0.263 177.305 177.584 -0.027 0.000 1.100 215 A CA -0.288 51.728 52.037 -0.035 0.000 0.839 215 A CB 0.336 19.306 19.000 -0.050 0.000 1.121 215 A HN 0.967 nan 8.150 nan 0.000 0.496 239 G N 0.076 108.990 108.800 0.189 0.000 2.342 239 G HA2 0.708 4.667 3.960 -0.003 0.000 0.297 239 G HA3 0.708 4.667 3.960 -0.003 0.000 0.297 239 G C -2.106 172.907 174.900 0.190 0.000 1.313 239 G CA -0.561 44.666 45.100 0.212 0.000 0.830 239 G HN -0.070 nan 8.290 nan 0.000 0.506 240 L N -0.876 120.429 121.223 0.136 0.000 2.403 240 L HA 0.653 4.992 4.340 -0.003 0.000 0.253 240 L C -0.514 176.225 176.870 -0.219 0.000 1.045 240 L CA -0.969 53.812 54.840 -0.098 0.000 0.845 240 L CB 2.565 44.396 42.059 -0.379 0.000 1.447 240 L HN 0.595 nan 8.230 nan 0.000 0.411 241 Q N 0.414 119.918 119.800 -0.494 0.000 2.377 241 Q HA 0.722 5.061 4.340 -0.003 0.000 0.271 241 Q C -1.831 173.645 176.000 -0.872 0.000 1.077 241 Q CA -0.546 54.979 55.803 -0.464 0.000 0.820 241 Q CB 2.874 31.470 28.738 -0.237 0.000 1.347 241 Q HN 0.262 nan 8.270 nan 0.000 0.444 242 F N -0.291 119.316 119.950 -0.571 0.000 2.578 242 F HA 0.638 5.164 4.527 -0.002 0.000 0.311 242 F C 0.075 175.714 175.800 -0.268 0.000 1.094 242 F CA -0.690 56.980 58.000 -0.550 0.000 0.923 242 F CB 2.595 40.948 39.000 -1.078 0.000 1.230 242 F HN 0.355 nan 8.300 nan 0.000 0.450 243 T N 0.602 115.176 114.554 0.033 0.000 2.896 243 T HA 0.769 5.118 4.350 -0.003 0.000 0.297 243 T C -0.707 174.044 174.700 0.084 0.000 1.108 243 T CA -0.341 61.805 62.100 0.077 0.000 1.004 243 T CB 1.593 70.536 68.868 0.125 0.000 1.159 243 T HN 0.880 nan 8.240 nan 0.000 0.499 244 T N 0.135 114.624 114.554 -0.108 0.000 2.716 244 T HA 0.502 4.850 4.350 -0.003 0.000 0.286 244 T C 1.031 175.079 174.700 -1.087 0.000 1.052 244 T CA -0.902 60.966 62.100 -0.386 0.000 1.024 244 T CB 1.533 70.322 68.868 -0.132 0.000 1.349 244 T HN 0.449 nan 8.240 nan 0.000 0.525 245 R N -0.109 119.457 120.500 -1.556 0.000 2.075 245 R HA -0.083 4.255 4.340 -0.003 0.000 0.232 245 R C 0.785 176.163 176.300 -1.538 0.000 1.126 245 R CA 1.388 56.246 56.100 -2.070 0.000 0.963 245 R CB -0.645 28.558 30.300 -1.828 0.000 0.858 245 R HN 0.710 nan 8.270 nan 0.000 0.435 246 H N -0.837 117.387 119.070 -1.410 0.000 2.610 246 H HA 0.204 4.759 4.556 -0.003 0.000 0.302 246 H C 1.043 175.100 175.328 -2.118 0.000 1.063 246 H CA 0.564 55.312 56.048 -2.168 0.000 1.159 246 H CB 0.249 29.047 29.762 -1.606 0.000 1.427 246 H HN 0.576 nan 8.280 nan 0.000 0.553 247 G N 0.682 108.744 108.800 -1.229 0.000 2.267 247 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.257 247 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.257 247 G C 0.255 175.043 174.900 -0.186 0.000 0.998 247 G CA 0.024 44.806 45.100 -0.530 0.000 0.620 247 G HN 0.502 nan 8.290 nan 0.000 0.529 248 H N 1.295 120.176 119.070 -0.315 0.000 3.001 248 H HA 0.468 5.022 4.556 -0.003 0.000 0.334 248 H C 0.874 175.949 175.328 -0.422 0.000 1.034 248 H CA 1.040 56.737 56.048 -0.585 0.000 1.420 248 H CB 0.770 29.638 29.762 -1.491 0.000 1.405 248 H HN 0.890 nan 8.280 nan 0.000 0.593 249 G N 1.221 109.993 108.800 -0.045 0.000 2.660 249 G HA2 0.540 4.499 3.960 -0.003 0.000 0.290 249 G HA3 0.540 4.499 3.960 -0.003 0.000 0.290 249 G C -1.743 173.427 174.900 0.451 0.000 1.432 249 G CA -0.891 44.339 45.100 0.216 0.000 0.807 249 G HN 0.547 nan 8.290 nan 0.000 0.485 250 F N -1.817 118.231 119.950 0.164 0.000 2.744 250 F HA 0.784 5.310 4.527 -0.002 0.000 0.311 250 F C -0.273 175.630 175.800 0.173 0.000 1.144 250 F CA -0.943 57.138 58.000 0.134 0.000 0.938 250 F CB 1.089 40.169 39.000 0.133 0.000 1.292 250 F HN 0.942 nan 8.300 nan 0.000 0.444 251 G N 0.805 109.777 108.800 0.286 0.000 2.420 251 G HA2 0.629 4.588 3.960 -0.003 0.000 0.331 251 G HA3 0.629 4.588 3.960 -0.003 0.000 0.331 251 G C -2.067 173.157 174.900 0.539 0.000 1.168 251 G CA -1.156 44.141 45.100 0.329 0.000 0.936 251 G HN 1.181 nan 8.290 nan 0.000 0.479 252 V N 2.862 123.038 119.914 0.436 0.000 2.656 252 V HA 0.643 4.761 4.120 -0.003 0.000 0.307 252 V C -0.717 175.492 176.094 0.192 0.000 1.051 252 V CA -0.985 61.496 62.300 0.301 0.000 0.893 252 V CB 1.542 33.450 31.823 0.142 0.000 0.999 252 V HN 0.600 nan 8.190 nan 0.000 0.426 253 I N 5.792 126.379 120.570 0.029 0.000 2.339 253 I HA 0.385 4.553 4.170 -0.003 0.000 0.290 253 I C -0.083 176.100 176.117 0.111 0.000 0.994 253 I CA -0.566 60.679 61.300 -0.092 0.000 1.191 253 I CB 1.310 39.141 38.000 -0.282 0.000 1.343 253 I HN 0.543 nan 8.210 nan 0.000 0.458 254 D N 6.769 127.243 120.400 0.123 0.000 2.414 254 D HA 0.012 4.651 4.640 -0.003 0.000 0.242 254 D C 0.521 176.911 176.300 0.149 0.000 1.129 254 D CA 0.637 54.735 54.000 0.164 0.000 0.885 254 D CB 0.578 41.472 40.800 0.156 0.000 1.198 254 D HN 0.563 nan 8.370 nan 0.000 0.437 255 N N 0.859 119.664 118.700 0.174 0.000 2.782 255 N HA -0.218 4.520 4.740 -0.003 0.000 0.251 255 N C 0.009 175.599 175.510 0.133 0.000 1.101 255 N CA 0.923 54.058 53.050 0.143 0.000 0.764 255 N CB -1.091 37.463 38.487 0.111 0.000 1.122 255 N HN 0.502 nan 8.380 nan 0.000 0.561 256 A N -0.818 122.107 122.820 0.175 0.000 2.564 256 A HA 0.661 4.979 4.320 -0.003 0.000 0.279 256 A C 1.855 179.590 177.584 0.251 0.000 1.232 256 A CA 0.754 52.892 52.037 0.168 0.000 0.950 256 A CB 0.207 19.278 19.000 0.118 0.000 1.138 256 A HN 0.384 nan 8.150 nan 0.000 0.526 257 A N 0.156 123.119 122.820 0.240 0.000 2.093 257 A HA 0.089 4.408 4.320 -0.003 0.000 0.222 257 A C 2.212 180.003 177.584 0.346 0.000 1.162 257 A CA 2.016 54.189 52.037 0.226 0.000 0.655 257 A CB -0.627 18.392 19.000 0.032 0.000 0.805 257 A HN 1.059 nan 8.150 nan 0.000 0.461 258 A N -0.074 122.915 122.820 0.281 0.000 1.881 258 A HA 0.302 4.621 4.320 -0.003 0.000 0.208 258 A C 2.040 179.874 177.584 0.417 0.000 1.264 258 A CA 1.619 53.916 52.037 0.432 0.000 0.629 258 A CB -1.080 18.084 19.000 0.273 0.000 0.906 258 A HN 1.297 nan 8.150 nan 0.000 0.476 259 A N -0.499 122.440 122.820 0.199 0.000 2.640 259 A HA 0.448 4.767 4.320 -0.003 0.000 0.282 259 A C 1.103 178.733 177.584 0.078 0.000 1.357 259 A CA 0.358 52.473 52.037 0.129 0.000 0.946 259 A CB -0.409 18.626 19.000 0.058 0.000 1.065 259 A HN 0.912 nan 8.150 nan 0.000 0.541 260 I N -3.411 117.199 120.570 0.066 0.000 4.082 260 I HA 0.203 4.371 4.170 -0.003 0.000 0.337 260 I C 0.412 176.438 176.117 -0.151 0.000 1.352 260 I CA 0.587 61.844 61.300 -0.071 0.000 1.097 260 I CB -0.956 36.975 38.000 -0.115 0.000 1.048 260 I HN 0.340 nan 8.210 nan 0.000 0.393 261 H N 2.353 121.495 119.070 0.121 0.000 2.595 261 H HA 0.347 4.902 4.556 -0.003 0.000 0.265 261 H C -0.187 175.206 175.328 0.109 0.000 0.953 261 H CA 0.058 56.187 56.048 0.135 0.000 1.197 261 H CB 0.516 30.434 29.762 0.260 0.000 1.438 261 H HN 0.308 nan 8.280 nan 0.000 0.531 262 R N 0.401 121.008 120.500 0.179 0.000 1.108 262 R HA -0.135 4.203 4.340 -0.003 0.000 0.425 262 R C 0.742 177.110 176.300 0.114 0.000 1.347 262 R CA 0.223 56.392 56.100 0.115 0.000 1.080 262 R CB -0.147 30.203 30.300 0.083 0.000 3.248 262 R HN 0.229 nan 8.270 nan 0.000 0.507 263 K N 1.136 121.583 120.400 0.079 0.000 2.077 263 K HA -0.228 4.090 4.320 -0.003 0.000 0.213 263 K C 1.769 178.401 176.600 0.054 0.000 1.051 263 K CA 2.289 58.613 56.287 0.061 0.000 0.929 263 K CB -0.085 32.441 32.500 0.044 0.000 0.715 263 K HN 0.767 nan 8.250 nan 0.000 0.451 264 G N 1.787 110.620 108.800 0.056 0.000 3.088 264 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.217 264 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.217 264 G C 0.005 174.939 174.900 0.057 0.000 1.159 264 G CA -0.130 44.997 45.100 0.045 0.000 0.760 264 G HN 0.365 nan 8.290 nan 0.000 0.550 265 D N -0.009 120.441 120.400 0.083 0.000 2.384 265 D HA 0.235 4.873 4.640 -0.003 0.000 0.244 265 D C 1.735 178.101 176.300 0.109 0.000 1.251 265 D CA 0.058 54.120 54.000 0.102 0.000 0.961 265 D CB 0.263 41.147 40.800 0.141 0.000 1.116 265 D HN -0.071 nan 8.370 nan 0.000 0.484 266 G N -0.549 108.324 108.800 0.122 0.000 2.469 266 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.219 266 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.219 266 G C 1.261 176.287 174.900 0.211 0.000 1.150 266 G CA 0.675 45.861 45.100 0.143 0.000 0.763 266 G HN 0.751 nan 8.290 nan 0.000 0.561 267 W N 1.257 122.536 121.300 -0.035 0.000 2.355 267 W HA -0.112 4.547 4.660 -0.003 0.000 0.309 267 W C 2.279 178.790 176.519 -0.014 0.000 1.206 267 W CA 1.031 58.312 57.345 -0.105 0.000 1.284 267 W CB -0.177 29.071 29.460 -0.354 0.000 1.145 267 W HN 0.181 nan 8.180 nan 0.000 0.502 268 N N 0.992 119.637 118.700 -0.091 0.000 2.069 268 N HA -0.246 4.492 4.740 -0.003 0.000 0.191 268 N C 1.795 177.228 175.510 -0.130 0.000 1.031 268 N CA 1.910 54.848 53.050 -0.187 0.000 0.852 268 N CB -0.594 37.867 38.487 -0.044 0.000 1.018 268 N HN 0.257 nan 8.380 nan 0.000 0.423 269 K N 0.002 120.388 120.400 -0.024 0.000 2.097 269 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 269 K C 2.069 178.658 176.600 -0.018 0.000 1.049 269 K CA 0.913 57.196 56.287 -0.007 0.000 0.933 269 K CB -0.185 32.335 32.500 0.034 0.000 0.717 269 K HN 0.144 nan 8.250 nan 0.000 0.442 270 Y N 1.356 121.598 120.300 -0.097 0.000 2.114 270 Y HA -0.199 4.349 4.550 -0.003 0.000 0.284 270 Y C 1.789 177.590 175.900 -0.165 0.000 1.143 270 Y CA 1.686 59.735 58.100 -0.085 0.000 1.135 270 Y CB -0.136 38.323 38.460 -0.002 0.000 0.980 270 Y HN -0.018 nan 8.280 nan 0.000 0.499 271 L N -0.183 120.899 121.223 -0.234 0.000 2.079 271 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 271 L C 2.393 179.208 176.870 -0.091 0.000 1.081 271 L CA 1.337 56.018 54.840 -0.266 0.000 0.752 271 L CB -0.512 41.226 42.059 -0.534 0.000 0.896 271 L HN 0.221 nan 8.230 nan 0.000 0.433 272 E N -0.021 120.112 120.200 -0.112 0.000 2.072 272 E HA -0.170 4.179 4.350 -0.003 0.000 0.190 272 E C 1.587 178.148 176.600 -0.064 0.000 0.982 272 E CA 1.013 57.378 56.400 -0.059 0.000 0.803 272 E CB -0.256 29.413 29.700 -0.051 0.000 0.755 272 E HN 0.469 nan 8.360 nan 0.000 0.453 273 D N -0.232 120.098 120.400 -0.117 0.000 2.378 273 D HA -0.047 4.591 4.640 -0.003 0.000 0.227 273 D C 1.487 177.686 176.300 -0.169 0.000 1.012 273 D CA 1.102 55.018 54.000 -0.140 0.000 0.905 273 D CB 0.185 40.881 40.800 -0.173 0.000 0.895 273 D HN 0.304 nan 8.370 nan 0.000 0.532 274 T N -3.010 111.456 114.554 -0.147 0.000 2.969 274 T HA 0.046 4.394 4.350 -0.003 0.000 0.258 274 T C 1.692 176.365 174.700 -0.046 0.000 0.962 274 T CA -0.457 61.571 62.100 -0.120 0.000 0.903 274 T CB 0.133 68.897 68.868 -0.172 0.000 1.177 274 T HN 0.139 nan 8.240 nan 0.000 0.511 275 R N 1.704 122.245 120.500 0.068 0.000 2.189 275 R HA 0.193 4.532 4.340 -0.003 0.000 0.223 275 R C 2.382 178.665 176.300 -0.030 0.000 1.092 275 R CA 1.307 57.449 56.100 0.070 0.000 0.989 275 R CB -1.065 29.366 30.300 0.219 0.000 0.876 275 R HN 0.347 nan 8.270 nan 0.000 0.457 276 G N 1.380 110.159 108.800 -0.035 0.000 2.404 276 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.215 276 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.215 276 G C 1.289 176.144 174.900 -0.075 0.000 1.174 276 G CA 0.748 45.822 45.100 -0.043 0.000 0.780 276 G HN 0.337 nan 8.290 nan 0.000 0.537 277 E N 0.190 120.330 120.200 -0.100 0.000 2.058 277 E HA -0.111 4.238 4.350 -0.003 0.000 0.194 277 E C 2.718 179.225 176.600 -0.155 0.000 0.997 277 E CA 0.927 57.252 56.400 -0.126 0.000 0.801 277 E CB -0.462 29.169 29.700 -0.116 0.000 0.746 277 E HN 0.197 nan 8.360 nan 0.000 0.450 278 V N 0.527 120.331 119.914 -0.184 0.000 2.392 278 V HA -0.253 3.865 4.120 -0.003 0.000 0.249 278 V C 2.534 178.608 176.094 -0.034 0.000 1.059 278 V CA 2.146 64.373 62.300 -0.121 0.000 1.051 278 V CB -0.525 31.003 31.823 -0.491 0.000 0.658 278 V HN 0.260 nan 8.190 nan 0.000 0.455 279 R N -0.128 120.339 120.500 -0.054 0.000 2.096 279 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 279 R C 2.541 178.806 176.300 -0.058 0.000 1.127 279 R CA 1.692 57.779 56.100 -0.021 0.000 0.968 279 R CB -0.206 30.091 30.300 -0.005 0.000 0.861 279 R HN 0.430 nan 8.270 nan 0.000 0.440 280 R N 0.494 120.933 120.500 -0.102 0.000 2.057 280 R HA -0.081 4.258 4.340 -0.003 0.000 0.229 280 R C 2.019 178.187 176.300 -0.219 0.000 1.136 280 R CA 1.515 57.536 56.100 -0.131 0.000 0.952 280 R CB 0.005 30.230 30.300 -0.126 0.000 0.848 280 R HN 0.102 nan 8.270 nan 0.000 0.430 281 K N -0.887 119.294 120.400 -0.366 0.000 2.057 281 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 281 K C 1.291 177.408 176.600 -0.805 0.000 1.050 281 K CA 1.499 57.344 56.287 -0.736 0.000 0.935 281 K CB 0.133 31.903 32.500 -1.216 0.000 0.715 281 K HN 0.216 nan 8.250 nan 0.000 0.439 282 F N -0.731 119.142 119.950 -0.129 0.000 2.746 282 F HA 0.263 4.788 4.527 -0.003 0.000 0.320 282 F C 0.705 176.435 175.800 -0.117 0.000 1.097 282 F CA -0.086 57.818 58.000 -0.159 0.000 1.195 282 F CB 1.457 40.316 39.000 -0.236 0.000 1.056 282 F HN 0.066 nan 8.300 nan 0.000 0.562 283 G N 0.928 109.753 108.800 0.042 0.000 2.712 283 G HA2 0.050 4.009 3.960 -0.003 0.000 0.683 283 G HA3 0.050 4.009 3.960 -0.003 0.000 0.683 283 G C 0.537 175.478 174.900 0.068 0.000 1.320 283 G CA -0.506 44.619 45.100 0.043 0.000 0.847 283 G HN 0.367 nan 8.290 nan 0.000 0.553 284 A N -0.888 121.972 122.820 0.066 0.000 2.067 284 A HA 0.166 4.485 4.320 -0.003 0.000 0.217 284 A C 1.841 179.505 177.584 0.133 0.000 1.156 284 A CA 2.118 54.207 52.037 0.087 0.000 0.683 284 A CB -0.207 18.835 19.000 0.069 0.000 0.808 284 A HN 0.692 nan 8.150 nan 0.000 0.455 285 D N -0.547 119.935 120.400 0.137 0.000 2.277 285 D HA -0.042 4.597 4.640 -0.003 0.000 0.208 285 D C 1.818 178.334 176.300 0.360 0.000 0.962 285 D CA 0.756 54.883 54.000 0.212 0.000 0.865 285 D CB -0.024 40.796 40.800 0.033 0.000 0.939 285 D HN 0.429 nan 8.370 nan 0.000 0.510 286 R N 0.390 121.024 120.500 0.223 0.000 2.237 286 R HA 0.075 4.414 4.340 -0.003 0.000 0.195 286 R C 2.030 178.436 176.300 0.176 0.000 0.956 286 R CA 0.005 56.197 56.100 0.153 0.000 1.029 286 R CB 0.301 30.554 30.300 -0.078 0.000 0.972 286 R HN 0.105 nan 8.270 nan 0.000 0.493 287 E N 1.518 121.820 120.200 0.169 0.000 2.110 287 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 287 E C 1.945 178.708 176.600 0.272 0.000 0.988 287 E CA 1.020 57.536 56.400 0.193 0.000 0.804 287 E CB 0.126 29.906 29.700 0.133 0.000 0.745 287 E HN 0.163 nan 8.360 nan 0.000 0.458 288 R N 0.427 121.084 120.500 0.261 0.000 2.091 288 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 288 R C 2.394 178.890 176.300 0.326 0.000 1.136 288 R CA 1.471 57.738 56.100 0.278 0.000 0.959 288 R CB -0.232 30.242 30.300 0.290 0.000 0.856 288 R HN 0.237 nan 8.270 nan 0.000 0.437 289 L N -0.842 120.592 121.223 0.351 0.000 2.240 289 L HA -0.104 4.235 4.340 -0.003 0.000 0.211 289 L C 2.278 179.535 176.870 0.645 0.000 1.106 289 L CA 0.761 55.858 54.840 0.429 0.000 0.793 289 L CB -0.509 41.715 42.059 0.275 0.000 0.927 289 L HN 0.242 nan 8.230 nan 0.000 0.446 290 Y N 0.932 121.421 120.300 0.316 0.000 2.333 290 Y HA -0.188 4.360 4.550 -0.003 0.000 0.290 290 Y C 2.093 178.216 175.900 0.371 0.000 1.144 290 Y CA 1.415 59.655 58.100 0.234 0.000 1.228 290 Y CB 0.315 38.854 38.460 0.132 0.000 0.985 290 Y HN 0.079 nan 8.280 nan 0.000 0.542 291 V N -2.107 118.016 119.914 0.347 0.000 3.542 291 V HA 0.485 4.604 4.120 -0.003 0.000 0.296 291 V C 0.877 177.148 176.094 0.296 0.000 1.364 291 V CA 0.218 62.643 62.300 0.209 0.000 1.118 291 V CB -0.527 31.393 31.823 0.161 0.000 0.972 291 V HN 0.224 nan 8.190 nan 0.000 0.430 292 G N -0.298 108.783 108.800 0.469 0.000 2.477 292 G HA2 0.471 4.430 3.960 -0.003 0.000 0.304 292 G HA3 0.471 4.430 3.960 -0.003 0.000 0.304 292 G C -1.083 174.224 174.900 0.677 0.000 1.175 292 G CA -0.661 44.740 45.100 0.500 0.000 0.907 292 G HN 0.613 nan 8.290 nan 0.000 0.509 293 H N -0.250 119.101 119.070 0.467 0.000 2.517 293 H HA 0.478 5.032 4.556 -0.003 0.000 0.317 293 H C -1.104 174.619 175.328 0.658 0.000 1.080 293 H CA -0.626 55.707 56.048 0.475 0.000 1.301 293 H CB 0.560 30.456 29.762 0.224 0.000 1.425 293 H HN 0.386 nan 8.280 nan 0.000 0.471 294 W N 3.866 125.176 121.300 0.017 0.000 2.520 294 W HA 0.264 4.923 4.660 -0.002 0.000 0.323 294 W C -0.514 176.053 176.519 0.080 0.000 1.062 294 W CA -1.351 56.132 57.345 0.230 0.000 1.215 294 W CB 0.316 29.946 29.460 0.283 0.000 1.340 294 W HN 0.709 nan 8.180 nan 0.000 0.516 295 N N 1.065 120.054 118.700 0.482 0.000 2.446 295 N HA 0.769 5.508 4.740 -0.003 0.000 0.265 295 N C -0.246 175.399 175.510 0.225 0.000 0.975 295 N CA -0.619 52.613 53.050 0.304 0.000 0.928 295 N CB 1.938 40.610 38.487 0.308 0.000 1.160 295 N HN 0.478 nan 8.380 nan 0.000 0.495 296 G N 0.171 108.855 108.800 -0.193 0.000 2.733 296 G HA2 0.824 4.782 3.960 -0.003 0.000 0.288 296 G HA3 0.824 4.782 3.960 -0.003 0.000 0.288 296 G C -1.713 172.952 174.900 -0.392 0.000 1.373 296 G CA -1.110 43.798 45.100 -0.319 0.000 0.895 296 G HN 0.805 nan 8.290 nan 0.000 0.479 297 A N -0.217 122.578 122.820 -0.043 0.000 2.486 297 A HA 0.748 5.067 4.320 -0.003 0.000 0.300 297 A C -1.007 176.726 177.584 0.249 0.000 1.048 297 A CA -0.551 51.547 52.037 0.102 0.000 0.696 297 A CB 1.205 20.257 19.000 0.088 0.000 1.278 297 A HN 0.642 nan 8.150 nan 0.000 0.405 298 I N 2.239 123.027 120.570 0.363 0.000 2.312 298 I HA 0.256 4.425 4.170 -0.003 0.000 0.290 298 I C -0.244 176.219 176.117 0.577 0.000 1.008 298 I CA -0.422 61.113 61.300 0.391 0.000 1.226 298 I CB 1.019 39.277 38.000 0.429 0.000 1.371 298 I HN 0.702 nan 8.210 nan 0.000 0.468 299 F N 10.004 130.335 119.950 0.635 0.000 2.607 299 F HA 0.114 4.639 4.527 -0.003 0.000 0.374 299 F C -1.383 174.779 175.800 0.604 0.000 1.104 299 F CA -0.914 57.405 58.000 0.531 0.000 1.296 299 F CB 0.774 39.938 39.000 0.272 0.000 1.085 299 F HN 0.382 nan 8.300 nan 0.000 0.584 300 P HA -0.049 nan 4.420 nan 0.000 0.220 300 P C -0.177 177.206 177.300 0.138 0.000 1.154 300 P CA 1.023 63.756 63.100 -0.611 0.000 0.837 300 P CB 0.204 31.362 31.700 -0.902 0.000 0.815 301 N N -1.266 117.574 118.700 0.233 0.000 2.305 301 N HA 0.053 4.791 4.740 -0.003 0.000 0.248 301 N C -1.004 174.698 175.510 0.320 0.000 1.290 301 N CA -0.425 52.839 53.050 0.358 0.000 0.873 301 N CB -0.934 37.762 38.487 0.348 0.000 1.261 301 N HN -0.031 nan 8.380 nan 0.000 0.504 302 C N 1.648 121.105 119.300 0.261 0.000 2.329 302 C HA 0.856 5.314 4.460 -0.003 0.000 0.329 302 C C 0.301 175.370 174.990 0.131 0.000 1.275 302 C CA -0.167 58.929 59.018 0.131 0.000 1.726 302 C CB 0.012 27.822 27.740 0.116 0.000 2.291 302 C HN 0.541 nan 8.230 nan 0.000 0.514 303 S N 4.708 120.410 115.700 0.003 0.000 2.599 303 S HA 0.954 5.423 4.470 -0.003 0.000 0.287 303 S C -0.917 173.644 174.600 -0.065 0.000 1.105 303 S CA -0.576 57.596 58.200 -0.047 0.000 0.899 303 S CB 1.686 64.787 63.200 -0.165 0.000 1.100 303 S HN 1.435 nan 8.310 nan 0.000 0.482 304 F N -1.089 118.910 119.950 0.083 0.000 2.693 304 F HA 0.731 5.256 4.527 -0.002 0.000 0.309 304 F C -2.252 173.741 175.800 0.321 0.000 1.129 304 F CA -1.440 56.656 58.000 0.160 0.000 0.948 304 F CB 1.033 40.169 39.000 0.226 0.000 1.315 304 F HN 0.554 nan 8.300 nan 0.000 0.447 305 L N 3.130 124.617 121.223 0.441 0.000 2.319 305 L HA 0.403 4.741 4.340 -0.003 0.000 0.281 305 L C -1.348 175.665 176.870 0.237 0.000 1.005 305 L CA -0.912 54.067 54.840 0.233 0.000 0.828 305 L CB 1.668 43.753 42.059 0.043 0.000 1.227 305 L HN 0.789 nan 8.230 nan 0.000 0.415 306 Y N 2.960 123.307 120.300 0.079 0.000 2.313 306 Y HA 0.604 5.152 4.550 -0.003 0.000 0.332 306 Y C 0.926 176.733 175.900 -0.156 0.000 1.071 306 Y CA 1.104 59.136 58.100 -0.113 0.000 1.169 306 Y CB 1.464 39.607 38.460 -0.529 0.000 1.192 306 Y HN 0.778 nan 8.280 nan 0.000 0.487 307 G N 3.056 111.446 108.800 -0.683 0.000 3.700 307 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.211 307 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.211 307 G C 1.036 176.011 174.900 0.125 0.000 1.777 307 G CA 0.202 45.255 45.100 -0.078 0.000 1.460 307 G HN 0.592 nan 8.290 nan 0.000 0.615 308 T N 1.453 116.183 114.554 0.292 0.000 2.746 308 T HA 0.023 4.371 4.350 -0.003 0.000 0.267 308 T C 1.222 175.993 174.700 0.119 0.000 1.039 308 T CA 1.920 64.197 62.100 0.296 0.000 1.142 308 T CB -0.356 68.729 68.868 0.362 0.000 0.866 308 T HN 0.965 nan 8.240 nan 0.000 0.444 309 N N 0.518 119.216 118.700 -0.003 0.000 2.861 309 N HA -0.112 4.627 4.740 -0.003 0.000 0.247 309 N C -0.262 175.286 175.510 0.063 0.000 1.117 309 N CA 0.738 53.741 53.050 -0.079 0.000 0.703 309 N CB -1.857 36.401 38.487 -0.382 0.000 1.052 309 N HN 0.421 nan 8.380 nan 0.000 0.555 310 T N -0.535 114.108 114.554 0.148 0.000 2.899 310 T HA 0.661 5.009 4.350 -0.003 0.000 0.284 310 T C -0.816 174.092 174.700 0.347 0.000 1.004 310 T CA -0.214 62.017 62.100 0.220 0.000 1.043 310 T CB 0.486 69.483 68.868 0.214 0.000 1.013 310 T HN 0.188 nan 8.240 nan 0.000 0.518 311 F N 2.818 122.864 119.950 0.161 0.000 2.630 311 F HA 0.553 5.079 4.527 -0.002 0.000 0.325 311 F C -0.865 175.021 175.800 0.142 0.000 1.184 311 F CA -0.742 57.380 58.000 0.202 0.000 1.011 311 F CB 1.259 40.379 39.000 0.200 0.000 1.268 311 F HN 0.473 nan 8.300 nan 0.000 0.480 312 K N 6.567 126.813 120.400 -0.255 0.000 2.422 312 K HA 0.727 5.046 4.320 -0.003 0.000 0.251 312 K C -1.651 174.669 176.600 -0.466 0.000 0.933 312 K CA -0.908 55.157 56.287 -0.371 0.000 0.798 312 K CB 2.914 35.035 32.500 -0.632 0.000 1.238 312 K HN 0.463 nan 8.250 nan 0.000 0.428 313 I N 1.293 121.589 120.570 -0.456 0.000 2.436 313 I HA 0.311 4.479 4.170 -0.003 0.000 0.289 313 I C -1.292 174.382 176.117 -0.738 0.000 1.010 313 I CA -0.364 60.672 61.300 -0.441 0.000 1.098 313 I CB 1.110 38.916 38.000 -0.322 0.000 1.266 313 I HN 0.466 nan 8.210 nan 0.000 0.434 314 W N 5.398 126.503 121.300 -0.326 0.000 2.295 314 W HA 0.402 5.060 4.660 -0.002 0.000 0.333 314 W C -0.029 176.346 176.519 -0.239 0.000 0.990 314 W CA -0.444 56.780 57.345 -0.203 0.000 1.453 314 W CB 0.113 29.577 29.460 0.007 0.000 1.263 314 W HN 0.339 nan 8.180 nan 0.000 0.380 315 H N 4.265 123.336 119.070 0.001 0.000 2.742 315 H HA 0.166 4.721 4.556 -0.003 0.000 0.302 315 H C -1.925 173.304 175.328 -0.165 0.000 1.069 315 H CA -2.095 53.836 56.048 -0.196 0.000 1.446 315 H CB 0.368 29.882 29.762 -0.413 0.000 1.462 315 H HN 0.094 nan 8.280 nan 0.000 0.499 316 P HA 0.163 nan 4.420 nan 0.000 0.272 316 P C -0.164 177.091 177.300 -0.076 0.000 1.223 316 P CA -0.402 62.672 63.100 -0.044 0.000 0.784 316 P CB 1.266 32.880 31.700 -0.145 0.000 0.923 317 R N 1.514 121.989 120.500 -0.042 0.000 2.674 317 R HA 0.498 4.837 4.340 -0.003 0.000 0.270 317 R C 0.350 176.540 176.300 -0.184 0.000 1.492 317 R CA -0.221 55.826 56.100 -0.089 0.000 1.624 317 R CB 0.454 30.718 30.300 -0.060 0.000 1.307 317 R HN 0.919 nan 8.270 nan 0.000 0.683 318 G N 2.059 110.639 108.800 -0.367 0.000 2.782 318 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.228 318 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.228 318 G C -1.957 172.229 174.900 -1.190 0.000 1.372 318 G CA -0.735 43.758 45.100 -1.012 0.000 0.862 318 G HN 0.235 nan 8.290 nan 0.000 0.547 319 P HA 0.019 nan 4.420 nan 0.000 0.229 319 P C 0.606 177.751 177.300 -0.260 0.000 1.160 319 P CA 1.498 64.205 63.100 -0.654 0.000 0.777 319 P CB 0.040 31.318 31.700 -0.703 0.000 0.814 320 H N -1.353 117.563 119.070 -0.257 0.000 2.674 320 H HA 0.437 4.991 4.556 -0.003 0.000 0.274 320 H C 0.199 175.590 175.328 0.104 0.000 1.121 320 H CA -0.308 55.651 56.048 -0.147 0.000 1.132 320 H CB 1.015 30.581 29.762 -0.326 0.000 1.606 320 H HN 0.306 nan 8.280 nan 0.000 0.558 321 E N 1.170 121.462 120.200 0.155 0.000 2.392 321 E HA 0.464 4.813 4.350 -0.003 0.000 0.279 321 E C -1.383 175.294 176.600 0.127 0.000 0.964 321 E CA -0.959 55.551 56.400 0.183 0.000 0.777 321 E CB 2.213 32.026 29.700 0.187 0.000 1.249 321 E HN 0.102 nan 8.360 nan 0.000 0.449 322 I N -0.860 119.794 120.570 0.140 0.000 3.074 322 I HA 0.578 4.747 4.170 -0.003 0.000 0.310 322 I C -1.049 175.140 176.117 0.120 0.000 1.153 322 I CA -0.736 60.662 61.300 0.164 0.000 0.993 322 I CB 1.947 40.136 38.000 0.315 0.000 1.237 322 I HN 0.492 nan 8.210 nan 0.000 0.443 323 E N 2.390 122.658 120.200 0.112 0.000 2.165 323 E HA 0.627 4.976 4.350 -0.003 0.000 0.266 323 E C -1.826 174.882 176.600 0.179 0.000 0.889 323 E CA -0.922 55.569 56.400 0.153 0.000 0.756 323 E CB 2.164 31.963 29.700 0.166 0.000 1.131 323 E HN 0.718 nan 8.360 nan 0.000 0.411 324 V N 5.942 125.916 119.914 0.100 0.000 2.435 324 V HA 0.509 4.627 4.120 -0.003 0.000 0.290 324 V C -1.458 174.675 176.094 0.065 0.000 1.030 324 V CA -0.477 61.715 62.300 -0.181 0.000 0.881 324 V CB 0.652 32.081 31.823 -0.656 0.000 0.983 324 V HN 0.667 nan 8.190 nan 0.000 0.445 325 W N 3.538 124.620 121.300 -0.363 0.000 2.529 325 W HA 0.690 5.348 4.660 -0.003 0.000 0.321 325 W C -0.068 176.279 176.519 -0.287 0.000 1.047 325 W CA -0.717 56.486 57.345 -0.236 0.000 1.216 325 W CB 1.838 31.278 29.460 -0.032 0.000 1.357 325 W HN 0.478 nan 8.180 nan 0.000 0.489 326 T N 4.002 118.474 114.554 -0.137 0.000 2.815 326 T HA 0.486 4.835 4.350 -0.003 0.000 0.289 326 T C -0.949 173.668 174.700 -0.137 0.000 1.000 326 T CA -0.380 61.673 62.100 -0.079 0.000 0.958 326 T CB 0.616 69.446 68.868 -0.063 0.000 0.944 326 T HN 0.091 nan 8.240 nan 0.000 0.442 327 Y N 0.695 121.085 120.300 0.149 0.000 2.675 327 Y HA 0.636 5.184 4.550 -0.003 0.000 0.328 327 Y C 0.976 176.924 175.900 0.079 0.000 1.092 327 Y CA -1.000 57.159 58.100 0.098 0.000 1.190 327 Y CB 1.569 40.092 38.460 0.106 0.000 1.350 327 Y HN 0.400 nan 8.280 nan 0.000 0.525 328 T N 2.284 116.941 114.554 0.172 0.000 2.823 328 T HA 0.455 4.804 4.350 -0.003 0.000 0.279 328 T C -0.445 174.206 174.700 -0.081 0.000 0.998 328 T CA -0.766 61.359 62.100 0.041 0.000 0.994 328 T CB 0.634 69.486 68.868 -0.026 0.000 0.960 328 T HN 0.334 nan 8.240 nan 0.000 0.448 329 M N 3.554 123.087 119.600 -0.112 0.000 2.180 329 M HA 0.546 5.025 4.480 -0.003 0.000 0.358 329 M C -0.230 175.871 176.300 -0.332 0.000 1.233 329 M CA -0.708 54.449 55.300 -0.239 0.000 1.114 329 M CB 0.982 33.497 32.600 -0.141 0.000 1.594 329 M HN 0.497 nan 8.290 nan 0.000 0.467 330 V N 1.877 121.578 119.914 -0.355 0.000 2.971 330 V HA 0.696 4.815 4.120 -0.003 0.000 0.309 330 V C -2.989 172.904 176.094 -0.335 0.000 1.130 330 V CA -2.561 59.515 62.300 -0.375 0.000 0.964 330 V CB 1.724 33.367 31.823 -0.300 0.000 1.029 330 V HN 0.573 nan 8.190 nan 0.000 0.427 331 P HA 0.197 nan 4.420 nan 0.000 0.268 331 P C 1.010 178.172 177.300 -0.229 0.000 1.204 331 P CA 0.409 63.310 63.100 -0.332 0.000 0.768 331 P CB 0.990 32.176 31.700 -0.858 0.000 0.842 332 S N 1.396 117.010 115.700 -0.144 0.000 2.423 332 S HA -0.168 4.301 4.470 -0.003 0.000 0.231 332 S C 0.989 175.562 174.600 -0.045 0.000 1.014 332 S CA 1.307 59.437 58.200 -0.117 0.000 0.965 332 S CB -0.790 62.352 63.200 -0.098 0.000 0.785 332 S HN 0.526 nan 8.310 nan 0.000 0.495 333 D N 1.697 122.113 120.400 0.027 0.000 2.340 333 D HA 0.428 5.067 4.640 -0.003 0.000 0.217 333 D C 0.542 176.911 176.300 0.116 0.000 1.081 333 D CA 0.063 54.116 54.000 0.089 0.000 0.842 333 D CB -0.355 40.538 40.800 0.156 0.000 0.934 333 D HN 0.510 nan 8.370 nan 0.000 0.511 334 A N 1.179 124.014 122.820 0.025 0.000 2.445 334 A HA 0.365 4.683 4.320 -0.003 0.000 0.242 334 A C 0.205 177.805 177.584 0.026 0.000 1.075 334 A CA -0.427 51.626 52.037 0.027 0.000 0.777 334 A CB 0.089 19.013 19.000 -0.127 0.000 1.013 334 A HN 0.311 nan 8.150 nan 0.000 0.493 335 D N 1.637 122.068 120.400 0.052 0.000 2.360 335 D HA 0.291 4.930 4.640 -0.003 0.000 0.242 335 D C -2.189 174.114 176.300 0.005 0.000 1.184 335 D CA -1.339 52.679 54.000 0.030 0.000 0.930 335 D CB -0.163 40.661 40.800 0.041 0.000 1.161 335 D HN 0.161 nan 8.370 nan 0.000 0.447 336 P HA -0.129 nan 4.420 nan 0.000 0.216 336 P C 1.217 178.511 177.300 -0.011 0.000 1.150 336 P CA 2.141 65.233 63.100 -0.014 0.000 0.837 336 P CB -0.083 31.610 31.700 -0.011 0.000 0.786 337 A N -1.136 121.686 122.820 0.003 0.000 1.969 337 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 337 A C 2.204 179.795 177.584 0.011 0.000 1.169 337 A CA 2.165 54.207 52.037 0.008 0.000 0.635 337 A CB -1.761 17.250 19.000 0.017 0.000 0.810 337 A HN 0.154 nan 8.150 nan 0.000 0.445 338 T N -0.197 114.367 114.554 0.015 0.000 2.812 338 T HA -0.073 4.276 4.350 -0.003 0.000 0.264 338 T C 1.922 176.605 174.700 -0.029 0.000 1.042 338 T CA 1.473 63.585 62.100 0.020 0.000 1.140 338 T CB -0.140 68.755 68.868 0.047 0.000 0.870 338 T HN 0.519 nan 8.240 nan 0.000 0.445 339 K N 1.118 121.485 120.400 -0.054 0.000 2.032 339 K HA -0.076 4.242 4.320 -0.003 0.000 0.209 339 K C 2.737 179.295 176.600 -0.070 0.000 1.048 339 K CA 1.510 57.741 56.287 -0.093 0.000 0.927 339 K CB -0.262 32.181 32.500 -0.094 0.000 0.712 339 K HN 0.138 nan 8.250 nan 0.000 0.441 340 S N 0.717 116.392 115.700 -0.041 0.000 2.368 340 S HA -0.164 4.305 4.470 -0.003 0.000 0.225 340 S C 2.102 176.694 174.600 -0.014 0.000 1.030 340 S CA 1.283 59.467 58.200 -0.028 0.000 0.999 340 S CB -0.236 62.953 63.200 -0.018 0.000 0.844 340 S HN 0.454 nan 8.310 nan 0.000 0.459 341 A N 1.293 124.114 122.820 0.002 0.000 1.902 341 A HA -0.040 4.279 4.320 -0.003 0.000 0.217 341 A C 2.062 179.679 177.584 0.054 0.000 1.181 341 A CA 1.196 53.254 52.037 0.035 0.000 0.623 341 A CB -0.682 18.355 19.000 0.061 0.000 0.818 341 A HN 0.488 nan 8.150 nan 0.000 0.443 342 I N -0.751 119.822 120.570 0.005 0.000 2.179 342 I HA -0.314 3.855 4.170 -0.003 0.000 0.242 342 I C 2.790 178.910 176.117 0.004 0.000 1.088 342 I CA 1.805 63.096 61.300 -0.015 0.000 1.357 342 I CB -0.391 37.436 38.000 -0.288 0.000 1.051 342 I HN 0.516 nan 8.210 nan 0.000 0.409 343 Q N 1.110 120.887 119.800 -0.038 0.000 2.077 343 Q HA -0.260 4.078 4.340 -0.003 0.000 0.206 343 Q C 2.402 178.400 176.000 -0.003 0.000 0.989 343 Q CA 1.865 57.653 55.803 -0.025 0.000 0.853 343 Q CB -0.013 28.702 28.738 -0.038 0.000 0.907 343 Q HN 0.396 nan 8.270 nan 0.000 0.418 344 R N -0.295 120.206 120.500 0.000 0.000 2.081 344 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 344 R C 2.179 178.476 176.300 -0.006 0.000 1.131 344 R CA 1.363 57.462 56.100 -0.002 0.000 0.960 344 R CB -0.057 30.243 30.300 -0.000 0.000 0.856 344 R HN 0.331 nan 8.270 nan 0.000 0.436 345 E N 0.563 120.759 120.200 -0.007 0.000 2.072 345 E HA -0.082 4.266 4.350 -0.003 0.000 0.190 345 E C 1.989 178.561 176.600 -0.047 0.000 0.982 345 E CA 1.139 57.492 56.400 -0.077 0.000 0.803 345 E CB -0.256 29.293 29.700 -0.251 0.000 0.755 345 E HN 0.303 nan 8.360 nan 0.000 0.453 346 A N 1.020 123.850 122.820 0.017 0.000 1.902 346 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 346 A C 2.432 180.093 177.584 0.129 0.000 1.181 346 A CA 2.086 54.184 52.037 0.101 0.000 0.623 346 A CB -0.851 18.203 19.000 0.090 0.000 0.818 346 A HN 0.245 nan 8.150 nan 0.000 0.443 347 T N -1.023 113.569 114.554 0.064 0.000 2.812 347 T HA -0.085 4.263 4.350 -0.003 0.000 0.264 347 T C 2.057 176.771 174.700 0.023 0.000 1.042 347 T CA 1.289 63.418 62.100 0.048 0.000 1.140 347 T CB -0.196 68.679 68.868 0.012 0.000 0.870 347 T HN 0.526 nan 8.240 nan 0.000 0.445 348 R N 0.860 121.358 120.500 -0.002 0.000 2.120 348 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 348 R C 2.454 178.715 176.300 -0.064 0.000 1.123 348 R CA 1.846 57.927 56.100 -0.032 0.000 0.975 348 R CB -0.235 30.042 30.300 -0.039 0.000 0.866 348 R HN 0.564 nan 8.270 nan 0.000 0.446 349 T N -3.328 111.195 114.554 -0.052 0.000 3.010 349 T HA 0.048 4.397 4.350 -0.003 0.000 0.252 349 T C 1.218 175.657 174.700 -0.434 0.000 1.047 349 T CA 0.471 62.457 62.100 -0.191 0.000 1.140 349 T CB 0.041 68.878 68.868 -0.050 0.000 0.885 349 T HN 0.150 nan 8.240 nan 0.000 0.464 350 F N 1.492 121.473 119.950 0.052 0.000 2.729 350 F HA 0.558 5.083 4.527 -0.003 0.000 0.315 350 F C 1.573 177.432 175.800 0.097 0.000 1.102 350 F CA -1.220 56.849 58.000 0.114 0.000 1.204 350 F CB 0.493 39.610 39.000 0.194 0.000 1.052 350 F HN 0.319 nan 8.300 nan 0.000 0.551 351 G N -0.203 108.674 108.800 0.128 0.000 2.508 351 G HA2 0.187 4.145 3.960 -0.003 0.000 0.278 351 G HA3 0.187 4.145 3.960 -0.003 0.000 0.278 351 G C 0.988 175.916 174.900 0.047 0.000 1.389 351 G CA 0.029 45.173 45.100 0.073 0.000 1.050 351 G HN 0.089 nan 8.290 nan 0.000 0.522 352 T N 0.311 114.873 114.554 0.013 0.000 2.881 352 T HA 0.054 4.402 4.350 -0.003 0.000 0.270 352 T C 1.756 176.461 174.700 0.008 0.000 1.068 352 T CA 1.410 63.516 62.100 0.010 0.000 1.131 352 T CB -0.027 68.831 68.868 -0.016 0.000 0.871 352 T HN 0.621 nan 8.240 nan 0.000 0.479 353 A N 1.353 124.170 122.820 -0.005 0.000 2.713 353 A HA 0.620 4.939 4.320 -0.003 0.000 0.296 353 A C 1.054 178.619 177.584 -0.031 0.000 1.255 353 A CA -0.470 51.559 52.037 -0.014 0.000 0.955 353 A CB -0.363 18.626 19.000 -0.019 0.000 1.149 353 A HN 0.392 nan 8.150 nan 0.000 0.538 354 G N -0.237 108.539 108.800 -0.039 0.000 2.380 354 G HA2 0.306 4.264 3.960 -0.003 0.000 0.242 354 G HA3 0.306 4.264 3.960 -0.003 0.000 0.242 354 G C 1.084 175.898 174.900 -0.144 0.000 1.298 354 G CA 0.544 45.579 45.100 -0.109 0.000 0.878 354 G HN 0.601 nan 8.290 nan 0.000 0.542 355 T N 0.668 115.119 114.554 -0.170 0.000 3.007 355 T HA -0.060 4.289 4.350 -0.003 0.000 0.270 355 T C 1.947 176.535 174.700 -0.187 0.000 1.107 355 T CA 0.941 62.955 62.100 -0.143 0.000 1.118 355 T CB -0.057 68.741 68.868 -0.116 0.000 0.889 355 T HN 0.184 nan 8.240 nan 0.000 0.506 356 L N 0.203 121.188 121.223 -0.397 0.000 2.347 356 L HA 0.389 4.728 4.340 -0.003 0.000 0.196 356 L C 2.700 179.393 176.870 -0.294 0.000 1.072 356 L CA 0.821 55.356 54.840 -0.508 0.000 0.817 356 L CB -0.540 40.873 42.059 -1.077 0.000 1.029 356 L HN 0.150 nan 8.230 nan 0.000 0.478 357 E N 0.036 119.967 120.200 -0.449 0.000 2.118 357 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 357 E C 2.066 178.733 176.600 0.112 0.000 0.992 357 E CA 1.696 58.090 56.400 -0.010 0.000 0.804 357 E CB -0.003 29.768 29.700 0.119 0.000 0.741 357 E HN 0.332 nan 8.360 nan 0.000 0.458 358 S N 0.736 116.458 115.700 0.036 0.000 2.440 358 S HA -0.149 4.319 4.470 -0.003 0.000 0.238 358 S C 1.137 175.788 174.600 0.086 0.000 1.010 358 S CA 1.150 59.386 58.200 0.060 0.000 0.972 358 S CB -0.284 62.928 63.200 0.020 0.000 0.774 358 S HN 0.382 nan 8.310 nan 0.000 0.501 359 D N 1.405 121.876 120.400 0.117 0.000 2.264 359 D HA -0.042 4.596 4.640 -0.003 0.000 0.208 359 D C 1.165 177.535 176.300 0.117 0.000 0.966 359 D CA 0.771 54.836 54.000 0.109 0.000 0.864 359 D CB -0.229 40.645 40.800 0.124 0.000 0.933 359 D HN 0.325 nan 8.370 nan 0.000 0.499 360 D N -0.092 120.426 120.400 0.197 0.000 2.348 360 D HA 0.023 4.662 4.640 -0.003 0.000 0.211 360 D C 2.073 178.456 176.300 0.139 0.000 0.998 360 D CA 0.229 54.337 54.000 0.181 0.000 0.873 360 D CB 0.168 41.135 40.800 0.279 0.000 0.925 360 D HN 0.182 nan 8.370 nan 0.000 0.524 361 G N 1.271 110.155 108.800 0.139 0.000 2.446 361 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 361 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 361 G C 1.495 176.456 174.900 0.101 0.000 1.168 361 G CA 0.756 45.933 45.100 0.129 0.000 0.771 361 G HN 0.298 nan 8.290 nan 0.000 0.551 362 E N 0.466 120.715 120.200 0.082 0.000 2.106 362 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 362 E C 2.397 179.035 176.600 0.064 0.000 0.984 362 E CA 0.896 57.338 56.400 0.070 0.000 0.806 362 E CB -0.038 29.696 29.700 0.056 0.000 0.750 362 E HN 0.300 nan 8.360 nan 0.000 0.458 363 N N 0.462 119.196 118.700 0.056 0.000 2.061 363 N HA -0.204 4.535 4.740 -0.003 0.000 0.193 363 N C 1.736 177.255 175.510 0.016 0.000 1.030 363 N CA 1.585 54.657 53.050 0.036 0.000 0.856 363 N CB -0.291 38.208 38.487 0.020 0.000 1.023 363 N HN 0.292 nan 8.380 nan 0.000 0.424 364 M N 0.177 119.787 119.600 0.016 0.000 2.067 364 M HA -0.025 4.454 4.480 -0.003 0.000 0.260 364 M C 2.332 178.638 176.300 0.010 0.000 1.069 364 M CA 1.139 56.424 55.300 -0.024 0.000 1.117 364 M CB -1.392 31.213 32.600 0.007 0.000 1.334 364 M HN 0.097 nan 8.290 nan 0.000 0.407 365 S N -0.113 115.641 115.700 0.090 0.000 2.387 365 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 365 S C 2.230 176.942 174.600 0.188 0.000 1.026 365 S CA 1.718 60.025 58.200 0.178 0.000 0.972 365 S CB -0.188 63.128 63.200 0.192 0.000 0.814 365 S HN 0.516 nan 8.310 nan 0.000 0.477 366 S N 0.742 116.513 115.700 0.118 0.000 2.383 366 S HA 0.089 4.558 4.470 -0.003 0.000 0.227 366 S C 1.996 176.653 174.600 0.096 0.000 1.026 366 S CA 1.193 59.458 58.200 0.107 0.000 0.981 366 S CB -0.614 62.628 63.200 0.069 0.000 0.818 366 S HN 0.633 nan 8.310 nan 0.000 0.472 367 A N 0.219 123.083 122.820 0.073 0.000 2.125 367 A HA 0.004 4.323 4.320 -0.003 0.000 0.219 367 A C 2.165 179.831 177.584 0.137 0.000 1.156 367 A CA 1.932 54.029 52.037 0.102 0.000 0.671 367 A CB -0.955 18.103 19.000 0.096 0.000 0.794 367 A HN 0.596 nan 8.150 nan 0.000 0.459 368 T N -2.100 112.501 114.554 0.078 0.000 2.837 368 T HA 0.012 4.360 4.350 -0.003 0.000 0.248 368 T C 1.609 176.341 174.700 0.054 0.000 1.033 368 T CA 1.199 63.347 62.100 0.081 0.000 1.150 368 T CB -0.375 68.510 68.868 0.028 0.000 0.865 368 T HN 0.480 nan 8.240 nan 0.000 0.425 369 Y N 2.196 122.541 120.300 0.076 0.000 2.509 369 Y HA -0.060 4.489 4.550 -0.003 0.000 0.293 369 Y C 2.521 178.326 175.900 -0.159 0.000 1.133 369 Y CA 0.174 58.282 58.100 0.013 0.000 1.283 369 Y CB -0.700 37.783 38.460 0.039 0.000 1.001 369 Y HN 0.089 nan 8.280 nan 0.000 0.555 370 V N -1.382 118.524 119.914 -0.014 0.000 2.380 370 V HA -0.324 3.794 4.120 -0.003 0.000 0.251 370 V C 1.627 177.548 176.094 -0.288 0.000 1.063 370 V CA 2.220 64.458 62.300 -0.103 0.000 1.055 370 V CB -0.659 31.132 31.823 -0.054 0.000 0.657 370 V HN 0.402 nan 8.190 nan 0.000 0.455 371 N N 0.722 119.161 118.700 -0.434 0.000 2.609 371 N HA -0.100 4.638 4.740 -0.003 0.000 0.190 371 N C 1.773 176.388 175.510 -1.492 0.000 1.157 371 N CA 1.199 53.799 53.050 -0.751 0.000 0.918 371 N CB -0.577 37.598 38.487 -0.519 0.000 0.978 371 N HN 0.694 nan 8.380 nan 0.000 0.448 372 R N 1.008 120.709 120.500 -1.333 0.000 2.105 372 R HA -0.052 4.287 4.340 -0.003 0.000 0.239 372 R C 0.914 176.934 176.300 -0.467 0.000 1.135 372 R CA 1.113 56.646 56.100 -0.946 0.000 0.967 372 R CB -0.285 29.843 30.300 -0.286 0.000 0.861 372 R HN 0.067 nan 8.270 nan 0.000 0.442 373 G N -0.334 108.254 108.800 -0.354 0.000 2.390 373 G HA2 0.298 4.257 3.960 -0.003 0.000 0.270 373 G HA3 0.298 4.257 3.960 -0.003 0.000 0.270 373 G C 0.901 175.673 174.900 -0.213 0.000 1.211 373 G CA -0.131 44.845 45.100 -0.207 0.000 0.842 373 G HN 0.184 nan 8.290 nan 0.000 0.519 374 V N 2.172 122.008 119.914 -0.130 0.000 2.515 374 V HA -0.099 4.020 4.120 -0.003 0.000 0.250 374 V C 2.324 178.363 176.094 -0.092 0.000 1.058 374 V CA 0.810 63.050 62.300 -0.100 0.000 1.064 374 V CB -0.730 31.068 31.823 -0.042 0.000 0.675 374 V HN 0.608 nan 8.190 nan 0.000 0.461 375 I N 1.461 121.981 120.570 -0.082 0.000 2.202 375 I HA -0.170 3.998 4.170 -0.003 0.000 0.242 375 I C 2.714 178.779 176.117 -0.086 0.000 1.091 375 I CA 2.194 63.452 61.300 -0.069 0.000 1.368 375 I CB -1.874 36.092 38.000 -0.057 0.000 1.058 375 I HN 0.347 nan 8.210 nan 0.000 0.410 376 T N 0.568 115.057 114.554 -0.109 0.000 2.720 376 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 376 T C 2.083 176.702 174.700 -0.135 0.000 1.037 376 T CA 1.520 63.547 62.100 -0.120 0.000 1.144 376 T CB -0.313 68.468 68.868 -0.145 0.000 0.864 376 T HN 0.253 nan 8.240 nan 0.000 0.444 377 R N 1.094 121.491 120.500 -0.170 0.000 2.148 377 R HA -0.053 4.285 4.340 -0.003 0.000 0.227 377 R C 0.552 176.789 176.300 -0.105 0.000 1.103 377 R CA 0.735 56.733 56.100 -0.170 0.000 0.983 377 R CB -0.146 30.016 30.300 -0.229 0.000 0.874 377 R HN 0.145 nan 8.270 nan 0.000 0.451 378 D N 0.645 120.993 120.400 -0.086 0.000 2.489 378 D HA 0.158 4.797 4.640 -0.003 0.000 0.237 378 D C -0.615 175.643 176.300 -0.070 0.000 1.212 378 D CA 0.550 54.512 54.000 -0.064 0.000 1.058 378 D CB 0.124 40.893 40.800 -0.051 0.000 1.098 378 D HN 0.425 nan 8.370 nan 0.000 0.509 379 G N 1.489 110.240 108.800 -0.081 0.000 2.441 379 G HA2 0.392 4.350 3.960 -0.003 0.000 0.294 379 G HA3 0.392 4.350 3.960 -0.003 0.000 0.294 379 G C -1.222 173.610 174.900 -0.114 0.000 1.393 379 G CA -0.781 44.265 45.100 -0.089 0.000 0.796 379 G HN 0.116 nan 8.290 nan 0.000 0.494 380 M N 0.290 119.818 119.600 -0.120 0.000 2.578 380 M HA 0.602 5.081 4.480 -0.003 0.000 0.321 380 M C -0.180 176.020 176.300 -0.166 0.000 1.182 380 M CA -0.546 54.663 55.300 -0.153 0.000 0.965 380 M CB 1.710 34.231 32.600 -0.133 0.000 1.694 380 M HN 0.497 nan 8.290 nan 0.000 0.461 381 M N 1.699 121.167 119.600 -0.221 0.000 2.336 381 M HA 0.356 4.834 4.480 -0.003 0.000 0.342 381 M C 0.028 176.215 176.300 -0.189 0.000 1.128 381 M CA -0.521 54.655 55.300 -0.206 0.000 1.016 381 M CB 1.506 33.940 32.600 -0.277 0.000 1.665 381 M HN 0.496 nan 8.290 nan 0.000 0.445 382 N N 1.523 120.136 118.700 -0.146 0.000 2.472 382 N HA 0.226 4.965 4.740 -0.003 0.000 0.277 382 N C -0.779 174.629 175.510 -0.171 0.000 1.081 382 N CA 0.130 53.093 53.050 -0.144 0.000 0.973 382 N CB 1.101 39.515 38.487 -0.122 0.000 1.105 382 N HN 0.767 nan 8.380 nan 0.000 0.470 383 S N 0.754 116.351 115.700 -0.171 0.000 2.474 383 S HA 0.055 4.524 4.470 -0.003 0.000 0.224 383 S C 0.901 175.400 174.600 -0.168 0.000 1.209 383 S CA -0.520 57.544 58.200 -0.227 0.000 1.212 383 S CB -0.398 62.706 63.200 -0.159 0.000 1.137 383 S HN 0.576 nan 8.310 nan 0.000 0.446 384 T N -1.624 112.834 114.554 -0.161 0.000 3.081 384 T HA 0.275 4.623 4.350 -0.003 0.000 0.255 384 T C 0.820 175.440 174.700 -0.133 0.000 1.113 384 T CA -0.297 61.732 62.100 -0.119 0.000 1.082 384 T CB -0.441 68.365 68.868 -0.103 0.000 0.939 384 T HN 0.571 nan 8.240 nan 0.000 0.506 385 M N 2.409 121.887 119.600 -0.203 0.000 2.408 385 M HA 0.276 4.755 4.480 -0.003 0.000 0.363 385 M C 1.260 177.449 176.300 -0.184 0.000 1.636 385 M CA 1.620 56.776 55.300 -0.240 0.000 1.029 385 M CB -0.513 31.869 32.600 -0.364 0.000 2.068 385 M HN 0.674 nan 8.290 nan 0.000 0.466 386 G N 3.764 112.463 108.800 -0.169 0.000 2.136 386 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.242 386 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.242 386 G C -0.153 174.775 174.900 0.047 0.000 0.989 386 G CA 0.151 45.176 45.100 -0.124 0.000 0.682 386 G HN 1.127 nan 8.290 nan 0.000 0.522 387 V N -1.975 117.960 119.914 0.035 0.000 2.617 387 V HA 0.492 4.611 4.120 -0.003 0.000 0.304 387 V C 1.782 177.910 176.094 0.057 0.000 1.040 387 V CA 0.772 63.093 62.300 0.035 0.000 1.149 387 V CB 0.712 32.533 31.823 -0.003 0.000 0.914 387 V HN 2.218 nan 8.190 nan 0.000 0.487 388 G N 3.050 111.808 108.800 -0.071 0.000 2.225 388 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.254 388 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.254 388 G C -0.136 174.403 174.900 -0.602 0.000 0.988 388 G CA 0.500 45.444 45.100 -0.259 0.000 0.625 388 G HN 1.066 nan 8.290 nan 0.000 0.527 389 Y N 2.465 122.435 120.300 -0.550 0.000 2.883 389 Y HA 0.526 5.074 4.550 -0.003 0.000 0.385 389 Y C 0.746 175.693 175.900 -1.590 0.000 1.067 389 Y CA 0.108 57.532 58.100 -1.126 0.000 1.682 389 Y CB 0.080 38.250 38.460 -0.484 0.000 1.606 389 Y HN 0.621 nan 8.280 nan 0.000 0.508 390 E N -1.369 117.925 120.200 -1.509 0.000 2.389 390 E HA 0.721 5.069 4.350 -0.003 0.000 0.281 390 E C -0.736 175.665 176.600 -0.332 0.000 1.111 390 E CA -1.112 54.864 56.400 -0.707 0.000 0.869 390 E CB 1.391 30.917 29.700 -0.290 0.000 1.259 390 E HN 0.246 nan 8.360 nan 0.000 0.434 391 G N 0.251 109.064 108.800 0.022 0.000 2.317 391 G HA2 0.414 4.373 3.960 -0.003 0.000 0.293 391 G HA3 0.414 4.373 3.960 -0.003 0.000 0.293 391 G C -3.202 171.874 174.900 0.294 0.000 1.287 391 G CA -0.542 44.632 45.100 0.123 0.000 0.850 391 G HN 0.444 nan 8.290 nan 0.000 0.515 392 P HA 0.212 nan 4.420 nan 0.000 0.272 392 P C -1.109 176.379 177.300 0.314 0.000 1.230 392 P CA 0.191 63.401 63.100 0.183 0.000 0.788 392 P CB 1.009 32.754 31.700 0.075 0.000 0.949 393 H N 2.443 121.527 119.070 0.024 0.000 2.679 393 H HA 0.253 4.808 4.556 -0.003 0.000 0.360 393 H C -1.774 173.485 175.328 -0.116 0.000 1.105 393 H CA -1.957 53.986 56.048 -0.173 0.000 1.196 393 H CB 2.367 31.852 29.762 -0.461 0.000 1.636 393 H HN 0.193 nan 8.280 nan 0.000 0.531 394 P HA -0.049 nan 4.420 nan 0.000 0.230 394 P C 0.776 178.013 177.300 -0.104 0.000 1.158 394 P CA 0.587 63.576 63.100 -0.186 0.000 0.769 394 P CB 0.963 32.520 31.700 -0.238 0.000 0.807 395 V N -2.645 117.275 119.914 0.010 0.000 3.137 395 V HA 0.116 4.235 4.120 -0.003 0.000 0.236 395 V C 0.628 176.590 176.094 -0.220 0.000 1.260 395 V CA 0.130 62.359 62.300 -0.117 0.000 1.244 395 V CB -0.338 31.327 31.823 -0.262 0.000 1.016 395 V HN -0.080 nan 8.190 nan 0.000 0.477 396 Y N 3.492 123.807 120.300 0.025 0.000 2.383 396 Y HA 0.398 4.946 4.550 -0.003 0.000 0.344 396 Y C -2.014 173.784 175.900 -0.169 0.000 0.986 396 Y CA -2.683 55.276 58.100 -0.234 0.000 1.175 396 Y CB 0.796 39.189 38.460 -0.112 0.000 1.152 396 Y HN 0.193 nan 8.280 nan 0.000 0.511 397 P HA 0.197 nan 4.420 nan 0.000 0.272 397 P C 0.598 178.048 177.300 0.251 0.000 1.240 397 P CA 0.494 63.578 63.100 -0.027 0.000 0.791 397 P CB 1.229 32.813 31.700 -0.193 0.000 0.978 398 G N 0.858 109.832 108.800 0.291 0.000 2.512 398 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.240 398 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.240 398 G C -0.948 174.130 174.900 0.296 0.000 1.246 398 G CA -0.480 44.876 45.100 0.428 0.000 0.919 398 G HN 0.583 nan 8.290 nan 0.000 0.577 399 I N 0.754 121.444 120.570 0.200 0.000 2.404 399 I HA 0.567 4.736 4.170 -0.003 0.000 0.293 399 I C 0.141 176.185 176.117 -0.121 0.000 0.992 399 I CA -0.592 60.645 61.300 -0.105 0.000 1.149 399 I CB 1.423 39.026 38.000 -0.661 0.000 1.315 399 I HN 0.422 nan 8.210 nan 0.000 0.446 400 V N 4.980 124.861 119.914 -0.055 0.000 2.443 400 V HA 0.575 4.694 4.120 -0.003 0.000 0.293 400 V C 0.471 176.665 176.094 0.167 0.000 1.021 400 V CA -0.623 61.557 62.300 -0.200 0.000 0.848 400 V CB 1.740 33.295 31.823 -0.446 0.000 0.998 400 V HN 0.909 nan 8.190 nan 0.000 0.424 401 G N 3.557 112.303 108.800 -0.090 0.000 2.367 401 G HA2 0.624 4.582 3.960 -0.003 0.000 0.314 401 G HA3 0.624 4.582 3.960 -0.003 0.000 0.314 401 G C -0.604 174.354 174.900 0.096 0.000 1.130 401 G CA -0.572 44.504 45.100 -0.041 0.000 0.864 401 G HN 0.704 nan 8.290 nan 0.000 0.486 402 I N 1.384 122.027 120.570 0.121 0.000 2.634 402 I HA 0.333 4.502 4.170 -0.003 0.000 0.284 402 I C 0.362 176.539 176.117 0.101 0.000 1.124 402 I CA 0.947 62.391 61.300 0.240 0.000 1.417 402 I CB 0.544 38.699 38.000 0.259 0.000 1.396 402 I HN 0.786 nan 8.210 nan 0.000 0.571 403 S N 4.153 119.938 115.700 0.141 0.000 3.425 403 S HA -0.244 4.224 4.470 -0.003 0.000 0.815 403 S C -0.048 174.626 174.600 0.124 0.000 1.102 403 S CA 0.328 58.602 58.200 0.122 0.000 1.114 403 S CB -0.695 62.541 63.200 0.059 0.000 0.716 403 S HN 0.802 nan 8.310 nan 0.000 0.321 404 F N 1.083 121.059 119.950 0.043 0.000 2.335 404 F HA 0.375 4.900 4.527 -0.003 0.000 0.296 404 F C 0.796 176.632 175.800 0.059 0.000 1.091 404 F CA 0.746 58.779 58.000 0.055 0.000 1.399 404 F CB 0.190 39.250 39.000 0.100 0.000 1.067 404 F HN 0.512 nan 8.300 nan 0.000 0.520 405 I N 1.796 122.284 120.570 -0.138 0.000 2.312 405 I HA 0.510 4.678 4.170 -0.003 0.000 0.291 405 I C 0.401 176.391 176.117 -0.213 0.000 1.031 405 I CA 0.054 61.215 61.300 -0.231 0.000 1.293 405 I CB 0.406 38.391 38.000 -0.026 0.000 1.403 405 I HN 0.283 nan 8.210 nan 0.000 0.484 406 G N 4.458 113.114 108.800 -0.241 0.000 2.313 406 G HA2 0.218 4.176 3.960 -0.003 0.000 0.296 406 G HA3 0.218 4.176 3.960 -0.003 0.000 0.296 406 G C -0.762 174.049 174.900 -0.148 0.000 1.356 406 G CA -0.555 44.418 45.100 -0.212 0.000 0.833 406 G HN 0.538 nan 8.290 nan 0.000 0.552 407 E N -0.352 119.772 120.200 -0.126 0.000 2.734 407 E HA 0.194 4.543 4.350 -0.003 0.000 0.211 407 E C 1.512 178.187 176.600 0.125 0.000 0.991 407 E CA 0.084 56.458 56.400 -0.045 0.000 1.065 407 E CB 0.733 30.217 29.700 -0.358 0.000 1.047 407 E HN 0.389 nan 8.360 nan 0.000 0.470 408 T N 0.118 114.719 114.554 0.077 0.000 2.685 408 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 408 T C 1.936 176.764 174.700 0.214 0.000 1.034 408 T CA 1.766 63.939 62.100 0.121 0.000 1.149 408 T CB -0.074 68.783 68.868 -0.019 0.000 0.860 408 T HN 0.090 nan 8.240 nan 0.000 0.449 409 S N -0.215 115.602 115.700 0.195 0.000 2.436 409 S HA 0.024 4.492 4.470 -0.003 0.000 0.228 409 S C 1.699 176.462 174.600 0.271 0.000 1.014 409 S CA 0.441 58.756 58.200 0.192 0.000 0.950 409 S CB -0.334 62.927 63.200 0.102 0.000 0.784 409 S HN 0.519 nan 8.310 nan 0.000 0.504 410 Y N 2.092 122.484 120.300 0.152 0.000 2.181 410 Y HA -0.056 4.492 4.550 -0.002 0.000 0.288 410 Y C 2.525 178.639 175.900 0.357 0.000 1.146 410 Y CA 1.038 59.280 58.100 0.237 0.000 1.164 410 Y CB -0.288 38.301 38.460 0.216 0.000 0.982 410 Y HN 0.128 nan 8.280 nan 0.000 0.515 411 R N -0.736 120.046 120.500 0.471 0.000 2.075 411 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 411 R C 2.628 179.182 176.300 0.423 0.000 1.126 411 R CA 1.187 57.520 56.100 0.388 0.000 0.963 411 R CB -0.955 29.531 30.300 0.309 0.000 0.858 411 R HN 0.425 nan 8.270 nan 0.000 0.435 412 G N 0.447 109.552 108.800 0.508 0.000 2.408 412 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 412 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 412 G C 1.249 176.343 174.900 0.324 0.000 1.150 412 G CA 0.268 45.653 45.100 0.474 0.000 0.776 412 G HN 0.243 nan 8.290 nan 0.000 0.542 413 F N 0.392 120.446 119.950 0.173 0.000 2.069 413 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 413 F C 2.493 178.377 175.800 0.141 0.000 1.113 413 F CA 1.548 59.617 58.000 0.116 0.000 1.214 413 F CB -0.139 38.804 39.000 -0.095 0.000 0.978 413 F HN 0.193 nan 8.300 nan 0.000 0.474 414 Y N -0.258 120.267 120.300 0.375 0.000 2.373 414 Y HA -0.129 4.420 4.550 -0.002 0.000 0.293 414 Y C 2.694 178.720 175.900 0.211 0.000 1.129 414 Y CA 1.166 59.409 58.100 0.239 0.000 1.226 414 Y CB -0.396 38.173 38.460 0.183 0.000 1.000 414 Y HN -0.011 nan 8.280 nan 0.000 0.549 415 R N 0.037 120.722 120.500 0.309 0.000 2.073 415 R HA -0.219 4.119 4.340 -0.003 0.000 0.234 415 R C 2.144 178.557 176.300 0.188 0.000 1.134 415 R CA 1.879 58.113 56.100 0.223 0.000 0.952 415 R CB -0.729 29.694 30.300 0.206 0.000 0.850 415 R HN 0.414 nan 8.270 nan 0.000 0.433 416 F N -0.322 119.586 119.950 -0.070 0.000 2.259 416 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 416 F C 2.048 177.675 175.800 -0.288 0.000 1.088 416 F CA 1.089 58.914 58.000 -0.291 0.000 1.358 416 F CB -0.261 38.363 39.000 -0.627 0.000 1.040 416 F HN 0.169 nan 8.300 nan 0.000 0.505 417 W N 2.036 123.116 121.300 -0.367 0.000 2.318 417 W HA -0.294 4.364 4.660 -0.003 0.000 0.313 417 W C 2.572 178.990 176.519 -0.167 0.000 1.221 417 W CA 2.655 59.885 57.345 -0.192 0.000 1.266 417 W CB -0.388 29.040 29.460 -0.053 0.000 1.150 417 W HN -0.056 nan 8.180 nan 0.000 0.496 418 K N 0.429 120.969 120.400 0.235 0.000 2.057 418 K HA -0.252 4.066 4.320 -0.003 0.000 0.206 418 K C 2.096 178.609 176.600 -0.145 0.000 1.050 418 K CA 1.834 58.187 56.287 0.109 0.000 0.935 418 K CB -0.540 32.107 32.500 0.245 0.000 0.715 418 K HN 0.302 nan 8.250 nan 0.000 0.439 419 E N 0.088 120.189 120.200 -0.165 0.000 2.085 419 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 419 E C 1.992 178.365 176.600 -0.378 0.000 0.994 419 E CA 1.344 57.623 56.400 -0.202 0.000 0.801 419 E CB 0.058 29.702 29.700 -0.094 0.000 0.743 419 E HN 0.267 nan 8.360 nan 0.000 0.453 420 M N 0.311 119.525 119.600 -0.645 0.000 2.175 420 M HA -0.114 4.364 4.480 -0.003 0.000 0.264 420 M C 2.283 178.252 176.300 -0.553 0.000 1.063 420 M CA 0.841 55.715 55.300 -0.710 0.000 1.119 420 M CB -0.453 31.595 32.600 -0.920 0.000 1.377 420 M HN 0.264 nan 8.290 nan 0.000 0.415 421 I N 0.491 120.705 120.570 -0.593 0.000 2.315 421 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 421 I C 1.854 177.777 176.117 -0.324 0.000 1.117 421 I CA 1.435 62.414 61.300 -0.535 0.000 1.404 421 I CB -1.282 36.248 38.000 -0.783 0.000 1.071 421 I HN 0.240 nan 8.210 nan 0.000 0.419 422 D N 1.135 121.379 120.400 -0.260 0.000 2.183 422 D HA 0.003 4.642 4.640 -0.003 0.000 0.203 422 D C 1.064 177.273 176.300 -0.152 0.000 0.969 422 D CA 0.530 54.434 54.000 -0.161 0.000 0.842 422 D CB 0.109 40.844 40.800 -0.108 0.000 0.957 422 D HN 0.205 nan 8.370 nan 0.000 0.484 423 A N 1.842 124.544 122.820 -0.196 0.000 2.409 423 A HA 0.264 4.583 4.320 -0.003 0.000 0.267 423 A C -1.327 176.149 177.584 -0.180 0.000 1.127 423 A CA -0.966 50.968 52.037 -0.172 0.000 0.795 423 A CB 0.760 19.641 19.000 -0.199 0.000 1.061 423 A HN -0.038 nan 8.150 nan 0.000 0.502 424 P HA -0.012 nan 4.420 nan 0.000 0.225 424 P C -0.345 176.885 177.300 -0.116 0.000 1.156 424 P CA 1.340 64.376 63.100 -0.107 0.000 0.787 424 P CB -0.081 31.581 31.700 -0.062 0.000 0.802 425 D N -4.436 115.891 120.400 -0.122 0.000 2.713 425 D HA 0.083 4.721 4.640 -0.003 0.000 0.306 425 D C 0.173 176.421 176.300 -0.087 0.000 1.299 425 D CA -0.816 53.127 54.000 -0.095 0.000 0.823 425 D CB -0.424 40.378 40.800 0.002 0.000 1.353 425 D HN -0.240 nan 8.370 nan 0.000 0.447 426 W N 0.050 121.349 121.300 -0.003 0.000 2.363 426 W HA 0.045 4.704 4.660 -0.002 0.000 0.296 426 W C 2.538 179.085 176.519 0.045 0.000 1.212 426 W CA 1.597 58.958 57.345 0.027 0.000 1.260 426 W CB -0.181 29.299 29.460 0.033 0.000 1.131 426 W HN 0.629 nan 8.180 nan 0.000 0.530 427 A N -0.192 122.790 122.820 0.270 0.000 1.917 427 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 427 A C 1.927 179.596 177.584 0.142 0.000 1.182 427 A CA 2.397 54.542 52.037 0.180 0.000 0.633 427 A CB -1.140 17.931 19.000 0.118 0.000 0.819 427 A HN 0.218 nan 8.150 nan 0.000 0.448 428 S N -0.543 115.211 115.700 0.091 0.000 2.481 428 S HA -0.023 4.446 4.470 -0.003 0.000 0.231 428 S C 1.704 176.344 174.600 0.066 0.000 0.996 428 S CA 1.069 59.301 58.200 0.053 0.000 0.942 428 S CB -0.243 62.958 63.200 0.002 0.000 0.768 428 S HN 0.351 nan 8.310 nan 0.000 0.520 429 V N 2.039 122.014 119.914 0.103 0.000 2.255 429 V HA -0.107 4.012 4.120 -0.003 0.000 0.243 429 V C 2.258 178.506 176.094 0.256 0.000 1.038 429 V CA 1.466 63.864 62.300 0.164 0.000 1.008 429 V CB -0.562 31.377 31.823 0.193 0.000 0.645 429 V HN 0.359 nan 8.190 nan 0.000 0.449 430 K N 0.504 121.092 120.400 0.313 0.000 2.160 430 K HA -0.205 4.114 4.320 -0.003 0.000 0.206 430 K C 2.234 178.935 176.600 0.169 0.000 1.047 430 K CA 1.460 57.897 56.287 0.249 0.000 0.930 430 K CB -0.487 32.148 32.500 0.225 0.000 0.720 430 K HN 0.487 nan 8.250 nan 0.000 0.450 431 A N 1.715 124.619 122.820 0.140 0.000 1.948 431 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 431 A C 1.454 179.101 177.584 0.105 0.000 1.177 431 A CA 1.605 53.704 52.037 0.103 0.000 0.636 431 A CB -0.242 18.806 19.000 0.080 0.000 0.815 431 A HN 0.290 nan 8.150 nan 0.000 0.449 432 N N -0.176 118.600 118.700 0.126 0.000 2.251 432 N HA 0.019 4.758 4.740 -0.003 0.000 0.217 432 N C -0.095 175.523 175.510 0.179 0.000 1.124 432 N CA 0.175 53.305 53.050 0.134 0.000 0.843 432 N CB 0.194 38.755 38.487 0.125 0.000 1.024 432 N HN 0.342 nan 8.380 nan 0.000 0.501 433 D N 1.668 122.171 120.400 0.172 0.000 2.106 433 D HA -0.164 4.474 4.640 -0.003 0.000 0.191 433 D C 1.039 177.491 176.300 0.253 0.000 0.997 433 D CA 1.397 55.508 54.000 0.186 0.000 0.834 433 D CB 0.008 40.890 40.800 0.137 0.000 0.956 433 D HN 0.206 nan 8.370 nan 0.000 0.448 434 D N -0.319 120.182 120.400 0.167 0.000 2.312 434 D HA -0.057 4.582 4.640 -0.003 0.000 0.211 434 D C 0.588 176.936 176.300 0.080 0.000 0.964 434 D CA 0.549 54.625 54.000 0.127 0.000 0.877 434 D CB -0.403 40.445 40.800 0.079 0.000 0.924 434 D HN 0.460 nan 8.370 nan 0.000 0.515 435 N N 0.200 118.960 118.700 0.099 0.000 2.234 435 N HA 0.048 4.787 4.740 -0.003 0.000 0.227 435 N C 1.586 177.127 175.510 0.053 0.000 1.151 435 N CA -0.476 52.595 53.050 0.035 0.000 0.865 435 N CB -0.029 38.483 38.487 0.042 0.000 1.066 435 N HN 0.271 nan 8.380 nan 0.000 0.515 436 W N 2.177 123.503 121.300 0.045 0.000 2.338 436 W HA -0.140 4.519 4.660 -0.002 0.000 0.304 436 W C 0.164 176.745 176.519 0.104 0.000 1.212 436 W CA 1.342 58.721 57.345 0.056 0.000 1.264 436 W CB -0.591 28.882 29.460 0.021 0.000 1.142 436 W HN 0.098 nan 8.180 nan 0.000 0.512 437 D N 0.583 120.505 120.400 -0.797 0.000 2.328 437 D HA -0.018 4.621 4.640 -0.003 0.000 0.221 437 D C 1.601 177.793 176.300 -0.181 0.000 1.072 437 D CA 0.506 54.103 54.000 -0.672 0.000 0.850 437 D CB -0.274 39.668 40.800 -1.429 0.000 0.922 437 D HN 0.010 nan 8.370 nan 0.000 0.516 438 S N 0.116 115.717 115.700 -0.166 0.000 2.402 438 S HA -0.181 4.287 4.470 -0.003 0.000 0.233 438 S C 2.145 176.678 174.600 -0.112 0.000 1.030 438 S CA 1.351 59.489 58.200 -0.103 0.000 1.003 438 S CB -0.476 62.681 63.200 -0.070 0.000 0.813 438 S HN 0.518 nan 8.310 nan 0.000 0.477 439 V N -1.455 118.345 119.914 -0.190 0.000 3.078 439 V HA 0.081 4.200 4.120 -0.003 0.000 0.265 439 V C 0.425 176.270 176.094 -0.415 0.000 1.122 439 V CA 0.965 63.081 62.300 -0.307 0.000 1.141 439 V CB -1.154 30.444 31.823 -0.375 0.000 0.735 439 V HN 0.358 nan 8.190 nan 0.000 0.498 440 F N 2.596 122.495 119.950 -0.084 0.000 2.384 440 F HA 0.390 4.915 4.527 -0.003 0.000 0.359 440 F C 1.784 177.529 175.800 -0.093 0.000 1.143 440 F CA 0.142 58.089 58.000 -0.088 0.000 1.216 440 F CB 0.724 39.661 39.000 -0.104 0.000 1.512 440 F HN 0.121 nan 8.300 nan 0.000 0.573 441 T N -2.291 112.279 114.554 0.027 0.000 3.014 441 T HA -0.109 4.240 4.350 -0.003 0.000 0.263 441 T C 1.156 175.854 174.700 -0.003 0.000 1.078 441 T CA 0.280 62.375 62.100 -0.009 0.000 1.135 441 T CB -0.187 68.657 68.868 -0.039 0.000 0.895 441 T HN 0.267 nan 8.240 nan 0.000 0.480 442 N N 2.143 120.842 118.700 -0.003 0.000 2.892 442 N HA 0.066 4.805 4.740 -0.003 0.000 0.300 442 N C 0.951 176.484 175.510 0.038 0.000 1.211 442 N CA -0.286 52.760 53.050 -0.008 0.000 1.158 442 N CB -0.021 38.433 38.487 -0.055 0.000 1.455 442 N HN 0.168 nan 8.380 nan 0.000 0.524 443 R N 0.956 121.473 120.500 0.029 0.000 2.189 443 R HA -0.067 4.271 4.340 -0.003 0.000 0.223 443 R C 0.822 177.159 176.300 0.063 0.000 1.092 443 R CA 0.682 56.806 56.100 0.041 0.000 0.989 443 R CB -0.485 29.823 30.300 0.013 0.000 0.876 443 R HN 0.451 nan 8.270 nan 0.000 0.457 444 N N -0.008 118.720 118.700 0.046 0.000 2.214 444 N HA 0.002 4.741 4.740 -0.003 0.000 0.214 444 N C 0.900 176.416 175.510 0.011 0.000 1.132 444 N CA -0.264 52.804 53.050 0.031 0.000 0.856 444 N CB -0.098 38.384 38.487 -0.007 0.000 1.020 444 N HN 0.028 nan 8.380 nan 0.000 0.509 445 F N -0.056 119.819 119.950 -0.126 0.000 2.087 445 F HA -0.075 4.450 4.527 -0.003 0.000 0.299 445 F C 0.495 176.102 175.800 -0.323 0.000 1.100 445 F CA 1.320 59.150 58.000 -0.282 0.000 1.226 445 F CB 0.004 38.752 39.000 -0.420 0.000 0.983 445 F HN 0.035 nan 8.300 nan 0.000 0.479 446 W N 0.000 121.295 121.300 -0.008 0.000 2.388 446 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 446 W CA 0.000 57.274 57.345 -0.118 0.000 1.226 446 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 446 W HN 0.000 nan 8.180 nan 0.000 0.535