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 3mq9_1_D DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.594 176.600 -0.010 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 5 G N 2.906 111.702 108.800 -0.007 0.000 2.204 5 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 5 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 5 G C -0.336 174.562 174.900 -0.004 0.000 1.062 5 G CA 0.453 45.550 45.100 -0.004 0.000 0.798 5 G HN 0.718 nan 8.290 nan 0.000 0.496 6 K N -0.898 119.500 120.400 -0.004 0.000 2.569 6 K HA 0.625 4.945 4.320 0.000 0.000 0.259 6 K C -1.229 175.360 176.600 -0.018 0.000 0.932 6 K CA -1.216 55.068 56.287 -0.005 0.000 0.833 6 K CB 1.531 34.026 32.500 -0.007 0.000 1.340 6 K HN 0.164 nan 8.250 nan 0.000 0.429 7 L N 3.010 124.216 121.223 -0.028 0.000 2.295 7 L HA 0.362 4.702 4.340 0.000 0.000 0.281 7 L C -0.627 176.193 176.870 -0.084 0.000 1.018 7 L CA -1.208 53.586 54.840 -0.077 0.000 0.841 7 L CB 1.755 43.731 42.059 -0.139 0.000 1.218 7 L HN 0.534 nan 8.230 nan 0.000 0.424 8 V N 6.250 126.125 119.914 -0.065 0.000 2.427 8 V HA 0.547 4.667 4.120 0.000 0.000 0.286 8 V C -0.211 175.869 176.094 -0.023 0.000 1.034 8 V CA -0.200 62.090 62.300 -0.016 0.000 0.893 8 V CB 1.638 33.466 31.823 0.008 0.000 0.982 8 V HN 0.543 nan 8.190 nan 0.000 0.452 9 I N 6.604 127.229 120.570 0.092 0.000 2.545 9 I HA 0.467 4.637 4.170 0.000 0.000 0.292 9 I C -1.210 175.173 176.117 0.444 0.000 1.040 9 I CA -0.406 60.990 61.300 0.160 0.000 1.068 9 I CB 2.037 40.125 38.000 0.146 0.000 1.251 9 I HN 0.557 nan 8.210 nan 0.000 0.424 10 W N 7.153 128.528 121.300 0.125 0.000 2.520 10 W HA 0.740 5.400 4.660 0.000 0.000 0.323 10 W C -0.475 176.235 176.519 0.319 0.000 1.062 10 W CA -1.048 56.397 57.345 0.167 0.000 1.215 10 W CB 1.401 30.923 29.460 0.103 0.000 1.340 10 W HN 0.185 nan 8.180 nan 0.000 0.516 11 I N 3.463 124.317 120.570 0.474 0.000 2.743 11 I HA 0.204 4.374 4.170 0.000 0.000 0.292 11 I C -0.400 175.878 176.117 0.268 0.000 1.343 11 I CA -0.731 60.829 61.300 0.434 0.000 1.038 11 I CB 1.507 39.720 38.000 0.356 0.000 1.311 11 I HN 0.330 nan 8.210 nan 0.000 0.426 12 N N 3.882 122.736 118.700 0.257 0.000 2.374 12 N HA 0.152 4.892 4.740 0.000 0.000 0.241 12 N C 1.174 176.721 175.510 0.063 0.000 1.262 12 N CA 1.443 54.596 53.050 0.172 0.000 0.880 12 N CB 1.367 39.868 38.487 0.022 0.000 1.105 12 N HN 0.752 nan 8.380 nan 0.000 0.438 13 G N 0.950 109.768 108.800 0.030 0.000 2.422 13 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 13 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 13 G C 0.817 175.751 174.900 0.055 0.000 1.146 13 G CA 1.157 46.210 45.100 -0.079 0.000 0.769 13 G HN 0.859 nan 8.290 nan 0.000 0.547 14 D N -0.113 120.304 120.400 0.027 0.000 2.349 14 D HA 0.047 4.687 4.640 0.000 0.000 0.224 14 D C 0.870 177.174 176.300 0.007 0.000 1.029 14 D CA 0.211 54.221 54.000 0.016 0.000 0.879 14 D CB 0.079 40.859 40.800 -0.033 0.000 0.906 14 D HN 0.045 nan 8.370 nan 0.000 0.528 15 K N 0.107 120.528 120.400 0.035 0.000 2.209 15 K HA 0.521 4.841 4.320 0.000 0.000 0.238 15 K C 0.758 177.383 176.600 0.041 0.000 1.028 15 K CA -0.656 55.635 56.287 0.005 0.000 0.935 15 K CB 0.494 32.975 32.500 -0.032 0.000 1.162 15 K HN 0.056 nan 8.250 nan 0.000 0.485 16 G N 1.606 110.383 108.800 -0.038 0.000 2.770 16 G HA2 0.243 4.203 3.960 0.000 0.000 0.307 16 G HA3 0.243 4.203 3.960 0.000 0.000 0.307 16 G C 0.481 175.338 174.900 -0.072 0.000 0.863 16 G CA -0.264 44.771 45.100 -0.110 0.000 1.595 16 G HN 0.607 nan 8.290 nan 0.000 0.496 17 Y N 0.262 120.517 120.300 -0.076 0.000 2.503 17 Y HA 0.141 4.691 4.550 0.000 0.000 0.278 17 Y C 1.966 177.867 175.900 0.001 0.000 1.111 17 Y CA 0.353 58.432 58.100 -0.034 0.000 1.270 17 Y CB -0.093 38.344 38.460 -0.039 0.000 1.063 17 Y HN 0.417 nan 8.280 nan 0.000 0.548 18 N N 0.932 119.397 118.700 -0.392 0.000 2.270 18 N HA -0.032 4.708 4.740 0.000 0.000 0.181 18 N C 2.130 177.596 175.510 -0.073 0.000 1.016 18 N CA 0.857 53.793 53.050 -0.190 0.000 0.870 18 N CB -0.303 38.018 38.487 -0.278 0.000 0.979 18 N HN 0.532 nan 8.380 nan 0.000 0.431 19 G N 1.646 110.391 108.800 -0.093 0.000 2.511 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 19 G C 1.419 176.335 174.900 0.028 0.000 1.218 19 G CA 0.502 45.582 45.100 -0.033 0.000 0.788 19 G HN 0.153 nan 8.290 nan 0.000 0.560 20 L N 1.538 122.789 121.223 0.046 0.000 2.043 20 L HA -0.030 4.310 4.340 0.000 0.000 0.212 20 L C 3.144 180.125 176.870 0.184 0.000 1.075 20 L CA 2.248 57.166 54.840 0.130 0.000 0.752 20 L CB -0.710 41.432 42.059 0.139 0.000 0.891 20 L HN 0.281 nan 8.230 nan 0.000 0.432 21 A N -1.006 121.902 122.820 0.148 0.000 1.917 21 A HA -0.240 4.080 4.320 0.000 0.000 0.219 21 A C 2.179 179.842 177.584 0.132 0.000 1.182 21 A CA 1.908 54.030 52.037 0.142 0.000 0.633 21 A CB -0.610 18.465 19.000 0.125 0.000 0.819 21 A HN 0.557 nan 8.150 nan 0.000 0.448 22 E N -0.274 119.990 120.200 0.106 0.000 2.110 22 E HA -0.118 4.232 4.350 0.000 0.000 0.193 22 E C 2.195 178.887 176.600 0.153 0.000 0.988 22 E CA 1.368 57.830 56.400 0.104 0.000 0.804 22 E CB -0.468 29.271 29.700 0.065 0.000 0.745 22 E HN 0.436 nan 8.360 nan 0.000 0.458 23 V N 0.626 120.653 119.914 0.188 0.000 2.427 23 V HA -0.151 3.969 4.120 0.000 0.000 0.248 23 V C 2.371 178.717 176.094 0.421 0.000 1.051 23 V CA 1.824 64.280 62.300 0.260 0.000 1.048 23 V CB -0.876 31.072 31.823 0.208 0.000 0.666 23 V HN 0.306 nan 8.190 nan 0.000 0.456 24 G N -0.517 108.518 108.800 0.392 0.000 2.471 24 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 24 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 24 G C 1.663 176.709 174.900 0.243 0.000 1.125 24 G CA 0.516 45.796 45.100 0.300 0.000 0.775 24 G HN 0.478 nan 8.290 nan 0.000 0.548 25 K N 0.019 120.538 120.400 0.199 0.000 2.137 25 K HA 0.122 4.442 4.320 0.000 0.000 0.202 25 K C 2.359 179.054 176.600 0.157 0.000 1.052 25 K CA 0.287 56.660 56.287 0.145 0.000 0.961 25 K CB 0.000 32.565 32.500 0.108 0.000 0.741 25 K HN -0.023 nan 8.250 nan 0.000 0.452 26 K N 0.205 120.729 120.400 0.207 0.000 2.280 26 K HA -0.127 4.193 4.320 0.000 0.000 0.202 26 K C 1.806 178.578 176.600 0.287 0.000 1.047 26 K CA 1.050 57.482 56.287 0.242 0.000 0.942 26 K CB -0.078 32.589 32.500 0.280 0.000 0.739 26 K HN 0.103 nan 8.250 nan 0.000 0.457 27 F N 1.700 121.679 119.950 0.047 0.000 2.262 27 F HA -0.028 4.499 4.527 0.000 0.000 0.292 27 F C 2.348 178.083 175.800 -0.108 0.000 1.081 27 F CA 0.946 58.815 58.000 -0.219 0.000 1.355 27 F CB -0.026 38.886 39.000 -0.147 0.000 1.069 27 F HN 0.028 nan 8.300 nan 0.000 0.506 28 E N 0.326 120.539 120.200 0.021 0.000 2.153 28 E HA -0.262 4.088 4.350 0.000 0.000 0.194 28 E C 2.190 178.739 176.600 -0.085 0.000 0.988 28 E CA 1.195 57.559 56.400 -0.060 0.000 0.811 28 E CB -0.066 29.651 29.700 0.028 0.000 0.746 28 E HN 0.405 nan 8.360 nan 0.000 0.466 29 K N 0.290 120.673 120.400 -0.028 0.000 1.973 29 K HA -0.140 4.180 4.320 0.000 0.000 0.210 29 K C 1.446 178.018 176.600 -0.047 0.000 1.045 29 K CA 1.853 58.133 56.287 -0.011 0.000 0.937 29 K CB 0.050 32.576 32.500 0.043 0.000 0.721 29 K HN 0.007 nan 8.250 nan 0.000 0.438 30 D N -0.540 119.836 120.400 -0.040 0.000 2.348 30 D HA -0.076 4.564 4.640 0.000 0.000 0.216 30 D C 1.319 177.544 176.300 -0.125 0.000 0.970 30 D CA 1.261 55.251 54.000 -0.016 0.000 0.889 30 D CB 0.319 41.211 40.800 0.153 0.000 0.912 30 D HN 0.474 nan 8.370 nan 0.000 0.524 31 T N -4.992 109.386 114.554 -0.293 0.000 3.238 31 T HA 0.431 4.781 4.350 0.000 0.000 0.242 31 T C 1.711 176.287 174.700 -0.207 0.000 0.980 31 T CA 0.373 62.290 62.100 -0.305 0.000 1.235 31 T CB 0.664 69.191 68.868 -0.568 0.000 1.069 31 T HN 0.054 nan 8.240 nan 0.000 0.407 32 G N 1.108 109.772 108.800 -0.228 0.000 2.173 32 G HA2 -0.000 3.960 3.960 0.000 0.000 0.142 32 G HA3 -0.000 3.960 3.960 0.000 0.000 0.142 32 G C -0.252 174.580 174.900 -0.113 0.000 1.019 32 G CA -0.417 44.605 45.100 -0.130 0.000 0.699 32 G HN 0.485 nan 8.290 nan 0.000 0.495 33 I N 1.848 122.321 120.570 -0.163 0.000 2.304 33 I HA 0.321 4.491 4.170 0.000 0.000 0.291 33 I C 0.767 176.872 176.117 -0.020 0.000 1.018 33 I CA -0.934 60.320 61.300 -0.076 0.000 1.260 33 I CB 1.225 39.198 38.000 -0.045 0.000 1.390 33 I HN 0.038 nan 8.210 nan 0.000 0.475 34 K N 5.292 125.690 120.400 -0.004 0.000 2.401 34 K HA 0.321 4.641 4.320 0.000 0.000 0.278 34 K C -1.004 175.608 176.600 0.020 0.000 1.018 34 K CA -0.108 56.187 56.287 0.013 0.000 0.981 34 K CB 0.842 33.347 32.500 0.010 0.000 0.933 34 K HN 0.348 nan 8.250 nan 0.000 0.477 35 V N 3.584 123.512 119.914 0.023 0.000 2.487 35 V HA 0.244 4.364 4.120 0.000 0.000 0.298 35 V C -0.490 175.610 176.094 0.010 0.000 1.028 35 V CA -0.736 61.549 62.300 -0.024 0.000 0.860 35 V CB 2.002 33.762 31.823 -0.105 0.000 0.991 35 V HN 0.808 nan 8.190 nan 0.000 0.427 36 T N 4.320 118.885 114.554 0.018 0.000 2.792 36 T HA 0.608 4.958 4.350 0.000 0.000 0.280 36 T C -0.367 174.391 174.700 0.097 0.000 0.990 36 T CA -0.405 61.733 62.100 0.064 0.000 0.960 36 T CB 1.696 70.603 68.868 0.064 0.000 0.939 36 T HN 0.340 nan 8.240 nan 0.000 0.439 37 V N 3.564 123.562 119.914 0.140 0.000 2.532 37 V HA 0.571 4.691 4.120 0.000 0.000 0.295 37 V C 0.055 176.266 176.094 0.195 0.000 1.041 37 V CA -0.742 61.679 62.300 0.201 0.000 0.926 37 V CB 1.648 33.616 31.823 0.242 0.000 0.992 37 V HN 0.877 nan 8.190 nan 0.000 0.457 38 E N 1.999 122.309 120.200 0.183 0.000 2.423 38 E HA 0.579 4.929 4.350 0.000 0.000 0.269 38 E C -1.052 175.517 176.600 -0.052 0.000 0.948 38 E CA -0.729 55.673 56.400 0.003 0.000 0.802 38 E CB 2.047 31.699 29.700 -0.080 0.000 1.339 38 E HN 0.928 nan 8.360 nan 0.000 0.445 39 H N -1.197 117.682 119.070 -0.317 0.000 3.038 39 H HA 0.262 4.818 4.556 0.000 0.000 0.223 39 H C -2.706 172.420 175.328 -0.336 0.000 1.400 39 H CA -1.838 54.009 56.048 -0.336 0.000 1.153 39 H CB -0.677 28.777 29.762 -0.514 0.000 2.234 39 H HN 0.229 nan 8.280 nan 0.000 0.541 40 P HA -0.061 nan 4.420 nan 0.000 0.264 40 P C 0.327 177.431 177.300 -0.327 0.000 1.179 40 P CA 0.337 63.121 63.100 -0.527 0.000 0.763 40 P CB 1.306 32.512 31.700 -0.824 0.000 0.806 41 D N 2.409 122.673 120.400 -0.226 0.000 2.399 41 D HA -0.001 4.639 4.640 0.000 0.000 0.241 41 D C 0.604 176.830 176.300 -0.124 0.000 1.133 41 D CA 0.351 54.278 54.000 -0.122 0.000 0.890 41 D CB 0.249 40.996 40.800 -0.088 0.000 1.201 41 D HN 0.184 nan 8.370 nan 0.000 0.432 42 K N 0.501 120.866 120.400 -0.057 0.000 3.156 42 K HA -0.202 4.118 4.320 0.000 0.000 0.266 42 K C 0.981 177.506 176.600 -0.124 0.000 0.966 42 K CA 0.213 56.462 56.287 -0.063 0.000 0.719 42 K CB -1.641 30.827 32.500 -0.053 0.000 1.333 42 K HN 0.406 nan 8.250 nan 0.000 0.468 43 L N -1.067 120.058 121.223 -0.163 0.000 2.418 43 L HA 0.061 4.401 4.340 0.000 0.000 0.218 43 L C 2.063 178.849 176.870 -0.140 0.000 1.125 43 L CA 1.315 56.041 54.840 -0.190 0.000 0.835 43 L CB -0.267 41.645 42.059 -0.244 0.000 0.953 43 L HN 0.317 nan 8.230 nan 0.000 0.454 44 E N 1.168 121.058 120.200 -0.517 0.000 2.106 44 E HA -0.265 4.085 4.350 0.000 0.000 0.192 44 E C 1.508 178.059 176.600 -0.082 0.000 0.984 44 E CA 1.851 57.929 56.400 -0.537 0.000 0.806 44 E CB -0.525 28.468 29.700 -1.179 0.000 0.750 44 E HN 0.801 nan 8.360 nan 0.000 0.458 45 E N 0.477 120.622 120.200 -0.092 0.000 2.385 45 E HA 0.047 4.397 4.350 0.000 0.000 0.194 45 E C 1.985 178.592 176.600 0.012 0.000 1.013 45 E CA 0.132 56.522 56.400 -0.017 0.000 0.866 45 E CB 0.189 29.867 29.700 -0.036 0.000 0.832 45 E HN 0.193 nan 8.360 nan 0.000 0.500 46 K N 0.202 120.627 120.400 0.042 0.000 2.167 46 K HA -0.057 4.264 4.320 0.000 0.000 0.203 46 K C 1.828 178.541 176.600 0.189 0.000 1.052 46 K CA 0.417 56.769 56.287 0.108 0.000 0.956 46 K CB -0.044 32.519 32.500 0.104 0.000 0.735 46 K HN 0.056 nan 8.250 nan 0.000 0.451 47 F N 3.424 123.427 119.950 0.087 0.000 2.095 47 F HA -0.142 4.385 4.527 0.000 0.000 0.298 47 F C -1.193 174.428 175.800 -0.298 0.000 1.104 47 F CA 1.100 59.029 58.000 -0.118 0.000 1.232 47 F CB -1.025 37.772 39.000 -0.338 0.000 0.987 47 F HN -0.004 nan 8.300 nan 0.000 0.475 48 P HA -0.182 nan 4.420 nan 0.000 0.219 48 P C 1.194 178.267 177.300 -0.378 0.000 1.146 48 P CA 1.551 64.347 63.100 -0.506 0.000 0.808 48 P CB -0.065 31.517 31.700 -0.197 0.000 0.779 49 Q N -0.352 119.298 119.800 -0.250 0.000 2.163 49 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 49 Q C 2.192 178.073 176.000 -0.198 0.000 0.954 49 Q CA 1.069 56.767 55.803 -0.174 0.000 0.851 49 Q CB -1.098 27.586 28.738 -0.089 0.000 0.928 49 Q HN 0.235 nan 8.270 nan 0.000 0.459 50 V N -2.678 117.101 119.914 -0.226 0.000 2.535 50 V HA 0.098 4.218 4.120 0.000 0.000 0.246 50 V C 2.007 177.893 176.094 -0.346 0.000 1.045 50 V CA 1.314 63.488 62.300 -0.210 0.000 1.058 50 V CB -1.133 30.631 31.823 -0.099 0.000 0.689 50 V HN 0.185 nan 8.190 nan 0.000 0.461 51 A N 0.965 123.423 122.820 -0.604 0.000 1.933 51 A HA 0.171 4.491 4.320 0.000 0.000 0.218 51 A C 2.296 179.639 177.584 -0.403 0.000 1.175 51 A CA 1.884 53.538 52.037 -0.639 0.000 0.628 51 A CB -0.921 17.377 19.000 -1.169 0.000 0.814 51 A HN 1.024 nan 8.150 nan 0.000 0.444 52 A N -0.481 122.125 122.820 -0.357 0.000 2.235 52 A HA 0.209 4.529 4.320 0.000 0.000 0.208 52 A C 1.615 179.097 177.584 -0.170 0.000 1.172 52 A CA 1.587 53.482 52.037 -0.237 0.000 0.786 52 A CB -0.755 18.118 19.000 -0.211 0.000 0.804 52 A HN 0.764 nan 8.150 nan 0.000 0.479 53 T N -5.978 108.475 114.554 -0.168 0.000 3.231 53 T HA 0.445 4.795 4.350 0.000 0.000 0.292 53 T C 1.134 175.766 174.700 -0.115 0.000 1.001 53 T CA 0.865 62.893 62.100 -0.121 0.000 0.920 53 T CB 0.026 68.834 68.868 -0.100 0.000 1.140 53 T HN 1.527 nan 8.240 nan 0.000 0.525 54 G N 1.088 109.805 108.800 -0.138 0.000 2.168 54 G HA2 -0.207 3.753 3.960 0.000 0.000 0.263 54 G HA3 -0.207 3.753 3.960 0.000 0.000 0.263 54 G C -0.259 174.566 174.900 -0.125 0.000 0.977 54 G CA 0.301 45.327 45.100 -0.122 0.000 0.659 54 G HN 0.601 nan 8.290 nan 0.000 0.533 55 D N -0.112 120.201 120.400 -0.145 0.000 2.494 55 D HA 0.621 5.261 4.640 0.000 0.000 0.259 55 D C 1.028 177.207 176.300 -0.202 0.000 1.109 55 D CA 0.973 54.895 54.000 -0.131 0.000 1.040 55 D CB 1.054 41.801 40.800 -0.088 0.000 1.175 55 D HN 1.278 nan 8.370 nan 0.000 0.584 56 G N 0.483 109.167 108.800 -0.193 0.000 2.741 56 G HA2 -0.136 3.824 3.960 0.000 0.000 0.222 56 G HA3 -0.136 3.824 3.960 0.000 0.000 0.222 56 G C -2.649 171.966 174.900 -0.475 0.000 1.364 56 G CA -0.785 44.069 45.100 -0.409 0.000 0.866 56 G HN 0.444 nan 8.290 nan 0.000 0.555 57 P HA 0.317 nan 4.420 nan 0.000 0.277 57 P C 0.152 177.264 177.300 -0.314 0.000 1.240 57 P CA -0.196 62.526 63.100 -0.630 0.000 0.798 57 P CB 0.929 32.011 31.700 -1.031 0.000 0.979 58 D N 0.916 121.188 120.400 -0.213 0.000 2.123 58 D HA -0.048 4.592 4.640 0.000 0.000 0.200 58 D C 0.975 177.188 176.300 -0.145 0.000 0.976 58 D CA 1.618 55.533 54.000 -0.141 0.000 0.831 58 D CB 0.178 40.912 40.800 -0.110 0.000 0.974 58 D HN 0.381 nan 8.370 nan 0.000 0.469 59 I N -1.251 119.216 120.570 -0.172 0.000 2.646 59 I HA 0.477 4.647 4.170 0.000 0.000 0.299 59 I C -1.342 174.650 176.117 -0.209 0.000 1.036 59 I CA -1.046 60.139 61.300 -0.193 0.000 1.074 59 I CB 2.784 40.667 38.000 -0.196 0.000 1.258 59 I HN -0.179 nan 8.210 nan 0.000 0.430 60 I N 6.415 126.840 120.570 -0.241 0.000 2.478 60 I HA 0.495 4.665 4.170 0.000 0.000 0.287 60 I C -1.707 174.480 176.117 0.116 0.000 1.042 60 I CA -0.527 60.717 61.300 -0.094 0.000 1.067 60 I CB 1.046 38.770 38.000 -0.460 0.000 1.233 60 I HN 0.605 nan 8.210 nan 0.000 0.431 61 F N 8.101 128.272 119.950 0.369 0.000 2.405 61 F HA 0.466 4.993 4.527 0.000 0.000 0.355 61 F C -0.335 175.772 175.800 0.512 0.000 1.121 61 F CA 0.018 58.237 58.000 0.366 0.000 1.112 61 F CB 0.995 40.145 39.000 0.249 0.000 1.126 61 F HN 0.435 nan 8.300 nan 0.000 0.481 62 W N 2.307 123.806 121.300 0.331 0.000 3.059 62 W HA 0.541 5.201 4.660 0.000 0.000 0.329 62 W C -1.320 175.162 176.519 -0.062 0.000 1.246 62 W CA -1.399 56.064 57.345 0.197 0.000 1.190 62 W CB 1.468 31.158 29.460 0.384 0.000 1.423 62 W HN 0.523 nan 8.180 nan 0.000 0.571 63 A N 1.990 124.594 122.820 -0.359 0.000 2.580 63 A HA -0.052 4.268 4.320 0.000 0.000 0.244 63 A C 0.994 178.538 177.584 -0.067 0.000 1.045 63 A CA 1.390 53.306 52.037 -0.202 0.000 0.761 63 A CB -0.314 18.511 19.000 -0.293 0.000 0.962 63 A HN 0.799 nan 8.150 nan 0.000 0.512 64 H N 1.409 120.372 119.070 -0.178 0.000 2.489 64 H HA -0.154 4.402 4.556 0.000 0.000 0.295 64 H C 1.064 176.384 175.328 -0.013 0.000 1.082 64 H CA 1.453 57.352 56.048 -0.249 0.000 1.295 64 H CB -0.042 29.622 29.762 -0.163 0.000 1.380 64 H HN 0.723 nan 8.280 nan 0.000 0.548 65 D N 1.054 121.118 120.400 -0.560 0.000 2.178 65 D HA -0.164 4.476 4.640 0.000 0.000 0.201 65 D C 1.821 178.080 176.300 -0.067 0.000 0.980 65 D CA 0.492 54.314 54.000 -0.297 0.000 0.842 65 D CB -0.285 40.334 40.800 -0.303 0.000 0.948 65 D HN 0.285 nan 8.370 nan 0.000 0.472 66 R N -0.226 120.267 120.500 -0.011 0.000 2.193 66 R HA -0.026 4.314 4.340 0.000 0.000 0.229 66 R C 1.741 177.799 176.300 -0.404 0.000 1.110 66 R CA 0.264 56.257 56.100 -0.177 0.000 0.988 66 R CB -0.541 29.637 30.300 -0.204 0.000 0.871 66 R HN 0.237 nan 8.270 nan 0.000 0.458 67 F N -0.589 119.138 119.950 -0.372 0.000 2.558 67 F HA 0.092 4.619 4.527 0.000 0.000 0.298 67 F C 2.303 177.989 175.800 -0.190 0.000 1.119 67 F CA 0.640 58.477 58.000 -0.272 0.000 1.451 67 F CB -0.733 38.269 39.000 0.004 0.000 1.091 67 F HN 0.069 nan 8.300 nan 0.000 0.563 68 G N -0.158 108.652 108.800 0.018 0.000 2.402 68 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 68 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 68 G C 2.105 176.805 174.900 -0.333 0.000 1.162 68 G CA 0.787 45.813 45.100 -0.124 0.000 0.777 68 G HN 0.461 nan 8.290 nan 0.000 0.539 69 G N 0.004 108.690 108.800 -0.190 0.000 2.440 69 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 69 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 69 G C 1.640 176.515 174.900 -0.041 0.000 1.154 69 G CA 1.139 46.168 45.100 -0.119 0.000 0.767 69 G HN 0.375 nan 8.290 nan 0.000 0.552 70 Y N 1.211 121.431 120.300 -0.132 0.000 2.133 70 Y HA 0.123 4.673 4.550 0.000 0.000 0.287 70 Y C 3.177 178.972 175.900 -0.176 0.000 1.134 70 Y CA 0.032 58.058 58.100 -0.123 0.000 1.133 70 Y CB -1.356 37.024 38.460 -0.135 0.000 0.987 70 Y HN 0.263 nan 8.280 nan 0.000 0.502 71 A N 0.123 122.882 122.820 -0.102 0.000 1.892 71 A HA -0.338 3.982 4.320 0.000 0.000 0.218 71 A C 2.293 179.732 177.584 -0.242 0.000 1.188 71 A CA 2.250 54.165 52.037 -0.204 0.000 0.631 71 A CB -1.100 17.689 19.000 -0.350 0.000 0.822 71 A HN 0.559 nan 8.150 nan 0.000 0.447 72 Q N -0.310 119.229 119.800 -0.436 0.000 2.181 72 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 72 Q C 1.649 177.629 176.000 -0.034 0.000 0.980 72 Q CA 1.672 57.378 55.803 -0.162 0.000 0.862 72 Q CB -0.115 28.570 28.738 -0.088 0.000 0.905 72 Q HN 0.631 nan 8.270 nan 0.000 0.429 73 S N -0.872 114.801 115.700 -0.045 0.000 2.603 73 S HA 0.155 4.625 4.470 0.000 0.000 0.220 73 S C 0.943 175.522 174.600 -0.036 0.000 0.967 73 S CA 0.481 58.664 58.200 -0.028 0.000 0.920 73 S CB 0.507 63.688 63.200 -0.031 0.000 0.773 73 S HN 0.672 nan 8.310 nan 0.000 0.529 74 G N 1.555 110.338 108.800 -0.029 0.000 2.221 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 74 G C 0.478 175.354 174.900 -0.039 0.000 1.041 74 G CA 0.401 45.489 45.100 -0.020 0.000 0.807 74 G HN 0.530 nan 8.290 nan 0.000 0.502 75 L N -1.297 119.899 121.223 -0.045 0.000 2.446 75 L HA 0.352 4.692 4.340 0.000 0.000 0.219 75 L C 1.413 178.279 176.870 -0.007 0.000 1.116 75 L CA 0.399 55.193 54.840 -0.077 0.000 0.844 75 L CB 0.019 41.988 42.059 -0.150 0.000 0.970 75 L HN 0.245 nan 8.230 nan 0.000 0.457 76 L N 0.076 121.307 121.223 0.014 0.000 2.317 76 L HA 0.559 4.899 4.340 0.000 0.000 0.281 76 L C 0.276 177.159 176.870 0.023 0.000 1.024 76 L CA -0.610 54.243 54.840 0.021 0.000 0.810 76 L CB 1.678 43.748 42.059 0.018 0.000 1.240 76 L HN -0.090 nan 8.230 nan 0.000 0.427 77 A N 2.217 125.051 122.820 0.023 0.000 2.388 77 A HA 0.232 4.552 4.320 0.000 0.000 0.257 77 A C -0.014 177.591 177.584 0.035 0.000 1.095 77 A CA -0.319 51.733 52.037 0.025 0.000 0.791 77 A CB 0.376 19.390 19.000 0.023 0.000 1.029 77 A HN 0.784 nan 8.150 nan 0.000 0.489 78 E N 2.293 122.511 120.200 0.030 0.000 2.217 78 E HA 0.334 4.684 4.350 0.000 0.000 0.279 78 E C 0.020 176.621 176.600 0.002 0.000 1.068 78 E CA -0.434 55.980 56.400 0.024 0.000 0.882 78 E CB 0.166 29.881 29.700 0.025 0.000 1.039 78 E HN 0.575 nan 8.360 nan 0.000 0.418 79 I N 2.378 122.925 120.570 -0.039 0.000 2.575 79 I HA 0.260 4.430 4.170 0.000 0.000 0.285 79 I C -0.164 175.902 176.117 -0.084 0.000 1.085 79 I CA -0.397 60.848 61.300 -0.091 0.000 1.403 79 I CB 1.276 39.044 38.000 -0.387 0.000 1.409 79 I HN 0.451 nan 8.210 nan 0.000 0.557 80 T N 2.979 117.511 114.554 -0.037 0.000 3.327 80 T HA 0.532 4.882 4.350 0.000 0.000 0.373 80 T C -2.527 172.156 174.700 -0.027 0.000 1.589 80 T CA -1.411 60.667 62.100 -0.038 0.000 1.497 80 T CB 0.170 69.030 68.868 -0.013 0.000 1.032 80 T HN 0.543 nan 8.240 nan 0.000 0.640 81 P HA 0.369 nan 4.420 nan 0.000 0.288 81 P C -0.230 177.061 177.300 -0.014 0.000 1.267 81 P CA -0.442 62.641 63.100 -0.027 0.000 0.815 81 P CB 0.957 32.670 31.700 0.022 0.000 0.989 82 D N 1.416 121.841 120.400 0.041 0.000 2.361 82 D HA -0.024 4.616 4.640 0.000 0.000 0.239 82 D C 0.646 176.981 176.300 0.058 0.000 1.200 82 D CA -0.258 53.769 54.000 0.045 0.000 0.915 82 D CB 1.153 41.992 40.800 0.063 0.000 1.170 82 D HN 0.311 nan 8.370 nan 0.000 0.444 83 K N -0.290 120.120 120.400 0.017 0.000 2.432 83 K HA 0.017 4.337 4.320 0.000 0.000 0.196 83 K C 1.742 178.365 176.600 0.039 0.000 1.038 83 K CA 0.477 56.764 56.287 -0.001 0.000 0.986 83 K CB -0.103 32.383 32.500 -0.024 0.000 0.782 83 K HN 0.514 nan 8.250 nan 0.000 0.485 84 A N 0.632 123.494 122.820 0.070 0.000 1.898 84 A HA -0.158 4.162 4.320 0.000 0.000 0.216 84 A C 1.858 179.510 177.584 0.113 0.000 1.181 84 A CA 1.016 53.099 52.037 0.077 0.000 0.620 84 A CB -0.545 18.505 19.000 0.083 0.000 0.819 84 A HN 0.411 nan 8.150 nan 0.000 0.442 85 F N 0.478 120.455 119.950 0.045 0.000 2.074 85 F HA -0.155 4.372 4.527 0.000 0.000 0.293 85 F C 2.615 178.505 175.800 0.150 0.000 1.116 85 F CA 2.093 60.152 58.000 0.099 0.000 1.212 85 F CB -0.465 38.613 39.000 0.130 0.000 0.998 85 F HN 0.262 nan 8.300 nan 0.000 0.471 86 Q N -0.141 119.830 119.800 0.285 0.000 2.197 86 Q HA -0.298 4.042 4.340 0.000 0.000 0.211 86 Q C 1.520 177.643 176.000 0.205 0.000 0.993 86 Q CA 2.079 57.973 55.803 0.153 0.000 0.883 86 Q CB -0.485 28.109 28.738 -0.240 0.000 0.916 86 Q HN 0.472 nan 8.270 nan 0.000 0.418 87 D N -0.133 120.309 120.400 0.071 0.000 2.317 87 D HA -0.049 4.591 4.640 0.000 0.000 0.211 87 D C 1.178 177.454 176.300 -0.041 0.000 0.966 87 D CA 0.758 54.778 54.000 0.033 0.000 0.876 87 D CB 0.052 40.855 40.800 0.005 0.000 0.927 87 D HN 0.176 nan 8.370 nan 0.000 0.519 88 K N -0.455 119.875 120.400 -0.116 0.000 2.365 88 K HA 0.005 4.325 4.320 0.000 0.000 0.199 88 K C 0.034 176.510 176.600 -0.206 0.000 1.045 88 K CA 0.333 56.489 56.287 -0.218 0.000 0.962 88 K CB 0.355 32.618 32.500 -0.395 0.000 0.759 88 K HN 0.044 nan 8.250 nan 0.000 0.469 89 L N -0.269 120.909 121.223 -0.075 0.000 2.322 89 L HA 0.275 4.615 4.340 0.000 0.000 0.269 89 L C -0.355 176.493 176.870 -0.038 0.000 1.012 89 L CA -0.871 53.925 54.840 -0.073 0.000 0.815 89 L CB 0.474 42.482 42.059 -0.085 0.000 1.295 89 L HN -0.067 nan 8.230 nan 0.000 0.438 90 Y N 3.075 123.353 120.300 -0.037 0.000 2.465 90 Y HA 0.086 4.636 4.550 0.000 0.000 0.331 90 Y C -1.128 174.825 175.900 0.087 0.000 1.102 90 Y CA -0.952 57.186 58.100 0.062 0.000 1.358 90 Y CB 0.059 38.586 38.460 0.112 0.000 1.213 90 Y HN 0.541 nan 8.280 nan 0.000 0.525 91 P HA -0.325 nan 4.420 nan 0.000 0.219 91 P C 1.478 179.010 177.300 0.385 0.000 1.158 91 P CA 2.048 65.393 63.100 0.408 0.000 0.895 91 P CB -0.262 31.635 31.700 0.329 0.000 0.792 92 F N 0.260 120.306 119.950 0.160 0.000 2.365 92 F HA -0.057 4.470 4.527 0.000 0.000 0.300 92 F C 1.966 177.763 175.800 -0.005 0.000 1.090 92 F CA 1.410 59.456 58.000 0.077 0.000 1.408 92 F CB -2.011 37.009 39.000 0.034 0.000 1.060 92 F HN -0.073 nan 8.300 nan 0.000 0.534 93 T N -2.896 111.166 114.554 -0.819 0.000 2.929 93 T HA -0.220 4.130 4.350 0.000 0.000 0.271 93 T C 1.357 175.733 174.700 -0.541 0.000 1.085 93 T CA 1.251 62.862 62.100 -0.814 0.000 1.125 93 T CB -1.109 67.277 68.868 -0.802 0.000 0.874 93 T HN 0.629 nan 8.240 nan 0.000 0.494 94 W N 1.753 122.996 121.300 -0.096 0.000 2.436 94 W HA 0.144 4.804 4.660 0.000 0.000 0.284 94 W C 1.992 178.513 176.519 0.004 0.000 1.225 94 W CA 0.082 57.417 57.345 -0.016 0.000 1.271 94 W CB -0.136 29.345 29.460 0.034 0.000 1.114 94 W HN 0.187 nan 8.180 nan 0.000 0.559 95 D N 0.222 120.726 120.400 0.173 0.000 2.263 95 D HA -0.116 4.524 4.640 0.000 0.000 0.208 95 D C 2.008 178.293 176.300 -0.024 0.000 0.971 95 D CA 1.468 55.520 54.000 0.087 0.000 0.867 95 D CB -0.422 40.334 40.800 -0.074 0.000 0.929 95 D HN 0.173 nan 8.370 nan 0.000 0.492 96 A N 0.204 122.955 122.820 -0.114 0.000 2.275 96 A HA 0.117 4.437 4.320 0.000 0.000 0.212 96 A C 1.388 178.935 177.584 -0.061 0.000 1.201 96 A CA 0.123 52.011 52.037 -0.248 0.000 0.843 96 A CB 0.189 18.731 19.000 -0.763 0.000 0.873 96 A HN 0.148 nan 8.150 nan 0.000 0.492 97 V N -2.899 117.057 119.914 0.070 0.000 2.804 97 V HA 0.484 4.604 4.120 0.000 0.000 0.360 97 V C -0.172 176.079 176.094 0.261 0.000 1.282 97 V CA -0.683 61.721 62.300 0.174 0.000 1.274 97 V CB -0.724 31.177 31.823 0.130 0.000 1.415 97 V HN 0.312 nan 8.190 nan 0.000 0.610 98 R N 0.667 121.346 120.500 0.299 0.000 2.562 98 R HA 0.642 4.982 4.340 0.000 0.000 0.298 98 R C -1.964 174.565 176.300 0.382 0.000 0.961 98 R CA -0.684 55.600 56.100 0.306 0.000 0.881 98 R CB 2.770 33.243 30.300 0.289 0.000 1.159 98 R HN 0.486 nan 8.270 nan 0.000 0.450 99 Y N 2.543 122.950 120.300 0.179 0.000 2.354 99 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 99 Y C -0.580 175.386 175.900 0.109 0.000 1.011 99 Y CA -0.823 57.374 58.100 0.163 0.000 1.099 99 Y CB 1.291 39.844 38.460 0.156 0.000 1.179 99 Y HN 0.688 nan 8.280 nan 0.000 0.442 100 N N 4.279 122.884 118.700 -0.158 0.000 2.688 100 N HA -0.220 4.520 4.740 0.000 0.000 0.258 100 N C 1.028 176.536 175.510 -0.003 0.000 1.016 100 N CA 1.766 54.761 53.050 -0.091 0.000 0.747 100 N CB -0.941 37.523 38.487 -0.038 0.000 0.895 100 N HN 1.317 nan 8.380 nan 0.000 0.543 101 G N -1.257 107.538 108.800 -0.008 0.000 2.435 101 G HA2 -0.406 3.554 3.960 0.000 0.000 0.245 101 G HA3 -0.406 3.554 3.960 0.000 0.000 0.245 101 G C 0.166 175.095 174.900 0.048 0.000 1.073 101 G CA 1.104 46.206 45.100 0.004 0.000 0.638 101 G HN 0.560 nan 8.290 nan 0.000 0.521 102 K N 0.869 121.318 120.400 0.082 0.000 2.249 102 K HA 0.630 4.950 4.320 0.000 0.000 0.280 102 K C 0.557 177.230 176.600 0.122 0.000 1.033 102 K CA -0.530 55.809 56.287 0.087 0.000 0.946 102 K CB 1.251 33.810 32.500 0.098 0.000 1.005 102 K HN 0.237 nan 8.250 nan 0.000 0.469 103 L N 4.774 126.047 121.223 0.083 0.000 2.360 103 L HA 0.100 4.440 4.340 0.000 0.000 0.276 103 L C 0.840 177.768 176.870 0.096 0.000 1.121 103 L CA -0.165 54.738 54.840 0.105 0.000 0.845 103 L CB 0.269 42.348 42.059 0.033 0.000 1.143 103 L HN 0.740 nan 8.230 nan 0.000 0.452 104 I N 0.156 120.818 120.570 0.153 0.000 4.181 104 I HA 0.563 4.733 4.170 0.000 0.000 0.331 104 I C 0.462 176.686 176.117 0.179 0.000 1.312 104 I CA -0.046 61.349 61.300 0.158 0.000 1.146 104 I CB 0.380 38.507 38.000 0.211 0.000 1.074 104 I HN 0.423 nan 8.210 nan 0.000 0.402 105 A N -0.473 122.445 122.820 0.162 0.000 2.610 105 A HA 0.721 5.041 4.320 0.000 0.000 0.291 105 A C -1.978 175.640 177.584 0.056 0.000 1.086 105 A CA -0.491 51.648 52.037 0.170 0.000 0.677 105 A CB 0.363 19.582 19.000 0.367 0.000 1.278 105 A HN 0.102 nan 8.150 nan 0.000 0.414 106 Y N 0.904 121.310 120.300 0.175 0.000 2.350 106 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 106 Y C -2.163 173.715 175.900 -0.036 0.000 1.006 106 Y CA -1.842 56.331 58.100 0.122 0.000 1.166 106 Y CB 0.834 39.390 38.460 0.160 0.000 1.168 106 Y HN 0.371 nan 8.280 nan 0.000 0.502 107 P HA 0.049 nan 4.420 nan 0.000 0.268 107 P C 0.031 177.290 177.300 -0.068 0.000 1.205 107 P CA 0.394 63.369 63.100 -0.209 0.000 0.771 107 P CB 1.014 32.402 31.700 -0.520 0.000 0.858 108 I N 0.548 121.106 120.570 -0.020 0.000 4.046 108 I HA 0.324 4.495 4.170 0.000 0.000 0.285 108 I C 0.819 176.934 176.117 -0.004 0.000 1.183 108 I CA 0.335 61.657 61.300 0.036 0.000 1.337 108 I CB -0.654 37.422 38.000 0.127 0.000 1.478 108 I HN 0.256 nan 8.210 nan 0.000 0.452 109 A N 0.987 123.791 122.820 -0.027 0.000 2.527 109 A HA 0.797 5.117 4.320 0.000 0.000 0.293 109 A C -1.175 176.382 177.584 -0.046 0.000 1.117 109 A CA -0.395 51.627 52.037 -0.026 0.000 0.723 109 A CB 2.372 21.359 19.000 -0.022 0.000 1.313 109 A HN -0.125 nan 8.150 nan 0.000 0.411 110 V N 0.395 120.294 119.914 -0.026 0.000 2.789 110 V HA 0.691 4.811 4.120 0.000 0.000 0.311 110 V C -0.566 175.548 176.094 0.034 0.000 1.073 110 V CA -0.411 61.886 62.300 -0.006 0.000 0.921 110 V CB 1.935 33.749 31.823 -0.015 0.000 1.009 110 V HN 1.006 nan 8.190 nan 0.000 0.426 111 E N 1.904 122.152 120.200 0.081 0.000 2.321 111 E HA 0.820 5.170 4.350 0.000 0.000 0.278 111 E C -1.233 175.469 176.600 0.169 0.000 0.902 111 E CA -0.425 56.037 56.400 0.104 0.000 0.758 111 E CB 2.278 32.057 29.700 0.132 0.000 1.213 111 E HN 1.051 nan 8.360 nan 0.000 0.426 112 A N 3.632 126.531 122.820 0.132 0.000 2.599 112 A HA 0.416 4.736 4.320 0.000 0.000 0.294 112 A C -1.417 176.204 177.584 0.063 0.000 1.055 112 A CA -0.747 51.380 52.037 0.150 0.000 0.683 112 A CB 0.766 19.835 19.000 0.115 0.000 1.278 112 A HN 0.588 nan 8.150 nan 0.000 0.412 113 L N 1.196 122.455 121.223 0.059 0.000 2.482 113 L HA 0.418 4.758 4.340 0.000 0.000 0.273 113 L C 0.580 177.446 176.870 -0.007 0.000 1.228 113 L CA 0.254 55.094 54.840 -0.000 0.000 0.827 113 L CB 1.036 43.087 42.059 -0.015 0.000 1.099 113 L HN 0.778 nan 8.230 nan 0.000 0.494 114 S N 1.118 116.811 115.700 -0.011 0.000 2.618 114 S HA 0.519 4.989 4.470 0.000 0.000 0.277 114 S C -1.174 173.419 174.600 -0.012 0.000 1.138 114 S CA -0.633 57.573 58.200 0.010 0.000 0.844 114 S CB 2.153 65.397 63.200 0.074 0.000 1.127 114 S HN 0.408 nan 8.310 nan 0.000 0.474 115 L N 2.512 123.720 121.223 -0.025 0.000 2.257 115 L HA 0.664 5.004 4.340 0.000 0.000 0.290 115 L C -1.356 175.534 176.870 0.034 0.000 1.044 115 L CA 0.119 54.922 54.840 -0.063 0.000 0.810 115 L CB -0.047 41.929 42.059 -0.139 0.000 1.193 115 L HN 0.575 nan 8.230 nan 0.000 0.425 116 I N 5.888 126.452 120.570 -0.011 0.000 2.493 116 I HA 0.501 4.671 4.170 0.000 0.000 0.298 116 I C -1.041 175.129 176.117 0.088 0.000 0.998 116 I CA -0.756 60.536 61.300 -0.012 0.000 1.137 116 I CB 1.661 39.490 38.000 -0.286 0.000 1.310 116 I HN 0.695 nan 8.210 nan 0.000 0.445 117 Y N 3.248 123.601 120.300 0.088 0.000 2.581 117 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 117 Y C -1.132 175.035 175.900 0.445 0.000 1.108 117 Y CA -1.517 56.756 58.100 0.289 0.000 1.033 117 Y CB 0.829 39.359 38.460 0.116 0.000 1.318 117 Y HN 0.459 nan 8.280 nan 0.000 0.459 118 N N 2.668 121.635 118.700 0.444 0.000 2.414 118 N HA 0.201 4.941 4.740 0.000 0.000 0.256 118 N C -0.069 175.514 175.510 0.121 0.000 1.029 118 N CA -0.249 52.869 53.050 0.114 0.000 0.948 118 N CB 1.265 39.658 38.487 -0.157 0.000 1.102 118 N HN 0.922 nan 8.380 nan 0.000 0.496 119 K N 2.060 122.478 120.400 0.031 0.000 2.155 119 K HA -0.035 4.286 4.320 0.000 0.000 0.203 119 K C 0.357 176.987 176.600 0.049 0.000 1.052 119 K CA 0.949 57.283 56.287 0.078 0.000 0.948 119 K CB 0.349 32.839 32.500 -0.017 0.000 0.728 119 K HN 0.466 nan 8.250 nan 0.000 0.448 120 D N 0.896 121.298 120.400 0.004 0.000 2.219 120 D HA -0.074 4.566 4.640 0.000 0.000 0.205 120 D C 1.613 177.913 176.300 -0.001 0.000 0.970 120 D CA 0.920 54.915 54.000 -0.008 0.000 0.851 120 D CB 0.131 40.913 40.800 -0.030 0.000 0.943 120 D HN 0.156 nan 8.370 nan 0.000 0.488 121 L N -0.823 120.405 121.223 0.007 0.000 2.556 121 L HA 0.218 4.558 4.340 0.000 0.000 0.226 121 L C 0.001 176.897 176.870 0.043 0.000 1.089 121 L CA 0.033 54.880 54.840 0.012 0.000 0.864 121 L CB 0.728 42.782 42.059 -0.008 0.000 1.067 121 L HN -0.029 nan 8.230 nan 0.000 0.477 122 L N 0.415 121.689 121.223 0.085 0.000 2.752 122 L HA 0.358 4.698 4.340 0.000 0.000 0.257 122 L C -2.446 174.519 176.870 0.157 0.000 0.968 122 L CA -0.915 53.983 54.840 0.095 0.000 0.953 122 L CB 1.497 43.614 42.059 0.097 0.000 1.286 122 L HN -0.294 nan 8.230 nan 0.000 0.443 123 P HA 0.082 nan 4.420 nan 0.000 0.226 123 P C -0.463 176.891 177.300 0.090 0.000 1.161 123 P CA 0.717 63.890 63.100 0.120 0.000 0.804 123 P CB 0.348 32.079 31.700 0.053 0.000 0.829 124 N N 1.528 120.218 118.700 -0.017 0.000 2.564 124 N HA 0.238 4.978 4.740 0.000 0.000 0.248 124 N C -2.541 172.836 175.510 -0.222 0.000 0.986 124 N CA -1.266 51.721 53.050 -0.104 0.000 0.921 124 N CB 1.448 39.892 38.487 -0.072 0.000 1.136 124 N HN 0.156 nan 8.380 nan 0.000 0.509 125 P HA 0.219 nan 4.420 nan 0.000 0.272 125 P C -2.514 174.595 177.300 -0.318 0.000 1.223 125 P CA -0.841 61.934 63.100 -0.542 0.000 0.784 125 P CB 0.040 31.117 31.700 -1.039 0.000 0.923 126 P HA 0.238 nan 4.420 nan 0.000 0.277 126 P C 0.056 177.232 177.300 -0.207 0.000 1.240 126 P CA -0.253 62.732 63.100 -0.192 0.000 0.798 126 P CB 1.234 32.834 31.700 -0.166 0.000 0.979 127 K N -0.201 120.107 120.400 -0.155 0.000 2.358 127 K HA 0.139 4.459 4.320 0.000 0.000 0.197 127 K C 0.593 177.123 176.600 -0.117 0.000 1.025 127 K CA 0.306 56.510 56.287 -0.138 0.000 1.104 127 K CB 0.389 32.828 32.500 -0.101 0.000 0.855 127 K HN 0.628 nan 8.250 nan 0.000 0.531 128 T N -3.987 110.501 114.554 -0.110 0.000 2.912 128 T HA 0.212 4.562 4.350 0.000 0.000 0.299 128 T C 0.230 174.918 174.700 -0.020 0.000 1.052 128 T CA -0.908 61.168 62.100 -0.040 0.000 0.996 128 T CB 0.937 69.801 68.868 -0.008 0.000 1.070 128 T HN 0.152 nan 8.240 nan 0.000 0.465 129 W N 1.189 122.512 121.300 0.038 0.000 2.342 129 W HA -0.003 4.657 4.660 0.000 0.000 0.297 129 W C 2.046 178.640 176.519 0.126 0.000 1.213 129 W CA 1.368 58.777 57.345 0.107 0.000 1.251 129 W CB -0.192 29.343 29.460 0.125 0.000 1.136 129 W HN 0.799 nan 8.180 nan 0.000 0.526 130 E N 0.032 120.370 120.200 0.230 0.000 2.204 130 E HA -0.216 4.134 4.350 0.000 0.000 0.195 130 E C 1.742 178.448 176.600 0.177 0.000 0.990 130 E CA 1.645 58.125 56.400 0.134 0.000 0.821 130 E CB -0.550 29.144 29.700 -0.009 0.000 0.750 130 E HN 0.541 nan 8.360 nan 0.000 0.477 131 E N 0.253 120.521 120.200 0.113 0.000 2.502 131 E HA -0.005 4.345 4.350 0.000 0.000 0.194 131 E C 1.572 178.206 176.600 0.058 0.000 1.062 131 E CA 0.135 56.573 56.400 0.063 0.000 0.867 131 E CB -0.122 29.583 29.700 0.008 0.000 0.888 131 E HN 0.270 nan 8.360 nan 0.000 0.510 132 I N 2.089 122.728 120.570 0.116 0.000 2.202 132 I HA -0.136 4.034 4.170 0.000 0.000 0.242 132 I C -0.453 175.623 176.117 -0.069 0.000 1.091 132 I CA 0.733 62.066 61.300 0.055 0.000 1.368 132 I CB -1.260 36.830 38.000 0.150 0.000 1.058 132 I HN 0.105 nan 8.210 nan 0.000 0.410 133 P HA -0.261 nan 4.420 nan 0.000 0.213 133 P C 1.555 178.730 177.300 -0.209 0.000 1.170 133 P CA 2.375 65.221 63.100 -0.423 0.000 0.902 133 P CB -0.141 31.503 31.700 -0.094 0.000 0.789 134 A N -0.364 122.432 122.820 -0.039 0.000 1.927 134 A HA -0.218 4.102 4.320 0.000 0.000 0.220 134 A C 2.235 179.808 177.584 -0.017 0.000 1.185 134 A CA 1.989 54.025 52.037 -0.002 0.000 0.639 134 A CB -1.652 17.359 19.000 0.019 0.000 0.820 134 A HN 0.184 nan 8.150 nan 0.000 0.451 135 L N -0.275 120.927 121.223 -0.035 0.000 2.179 135 L HA -0.020 4.320 4.340 0.000 0.000 0.208 135 L C 1.765 178.620 176.870 -0.026 0.000 1.096 135 L CA 2.402 57.227 54.840 -0.026 0.000 0.779 135 L CB -0.807 41.236 42.059 -0.028 0.000 0.922 135 L HN 0.463 nan 8.230 nan 0.000 0.443 136 D N -0.615 119.742 120.400 -0.070 0.000 2.117 136 D HA -0.189 4.451 4.640 0.000 0.000 0.198 136 D C 2.109 178.433 176.300 0.041 0.000 0.982 136 D CA 1.281 55.264 54.000 -0.028 0.000 0.828 136 D CB 0.190 40.925 40.800 -0.107 0.000 0.967 136 D HN 0.252 nan 8.370 nan 0.000 0.464 137 K N 0.266 120.694 120.400 0.046 0.000 2.009 137 K HA -0.172 4.148 4.320 0.000 0.000 0.210 137 K C 2.202 178.830 176.600 0.047 0.000 1.049 137 K CA 1.378 57.712 56.287 0.078 0.000 0.929 137 K CB -0.151 32.397 32.500 0.080 0.000 0.714 137 K HN 0.248 nan 8.250 nan 0.000 0.440 138 E N 0.595 120.812 120.200 0.028 0.000 2.114 138 E HA -0.233 4.117 4.350 0.000 0.000 0.199 138 E C 2.046 178.659 176.600 0.022 0.000 1.008 138 E CA 1.287 57.700 56.400 0.020 0.000 0.810 138 E CB -0.090 29.616 29.700 0.011 0.000 0.739 138 E HN 0.256 nan 8.360 nan 0.000 0.456 139 L N 0.388 121.626 121.223 0.025 0.000 2.127 139 L HA -0.091 4.249 4.340 0.000 0.000 0.203 139 L C 2.324 179.213 176.870 0.031 0.000 1.080 139 L CA 0.581 55.437 54.840 0.026 0.000 0.768 139 L CB -0.095 41.982 42.059 0.030 0.000 0.924 139 L HN -0.075 nan 8.230 nan 0.000 0.444 140 K N 0.368 120.795 120.400 0.044 0.000 2.152 140 K HA -0.140 4.180 4.320 0.000 0.000 0.206 140 K C 2.096 178.715 176.600 0.031 0.000 1.048 140 K CA 1.355 57.669 56.287 0.044 0.000 0.933 140 K CB -0.412 32.126 32.500 0.064 0.000 0.721 140 K HN 0.289 nan 8.250 nan 0.000 0.447 141 A N 2.311 125.148 122.820 0.029 0.000 1.978 141 A HA -0.189 4.131 4.320 0.000 0.000 0.220 141 A C 1.534 179.127 177.584 0.015 0.000 1.170 141 A CA 1.655 53.705 52.037 0.021 0.000 0.636 141 A CB -0.295 18.716 19.000 0.020 0.000 0.810 141 A HN 0.447 nan 8.150 nan 0.000 0.448 142 K N -1.496 118.913 120.400 0.014 0.000 2.681 142 K HA 0.434 4.754 4.320 0.000 0.000 0.211 142 K C 0.613 177.217 176.600 0.008 0.000 1.075 142 K CA 0.166 56.458 56.287 0.009 0.000 1.141 142 K CB -0.395 32.108 32.500 0.006 0.000 0.896 142 K HN 0.663 nan 8.250 nan 0.000 0.470 143 G N 1.836 110.643 108.800 0.012 0.000 2.249 143 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 143 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 143 G C -0.448 174.459 174.900 0.011 0.000 1.036 143 G CA 0.306 45.413 45.100 0.011 0.000 0.824 143 G HN 0.355 nan 8.290 nan 0.000 0.504 144 K N -0.455 119.955 120.400 0.017 0.000 2.444 144 K HA 0.722 5.042 4.320 0.000 0.000 0.252 144 K C 0.103 176.725 176.600 0.035 0.000 0.993 144 K CA -0.243 56.055 56.287 0.018 0.000 0.847 144 K CB 1.982 34.488 32.500 0.010 0.000 1.340 144 K HN 0.396 nan 8.250 nan 0.000 0.446 145 S N -0.698 115.029 115.700 0.045 0.000 2.638 145 S HA 0.548 5.018 4.470 0.000 0.000 0.298 145 S C 0.840 175.485 174.600 0.076 0.000 1.111 145 S CA -0.563 57.677 58.200 0.067 0.000 1.027 145 S CB 1.807 65.051 63.200 0.074 0.000 1.064 145 S HN 0.649 nan 8.310 nan 0.000 0.525 146 A N 0.688 123.556 122.820 0.080 0.000 1.840 146 A HA 0.346 4.666 4.320 0.000 0.000 0.214 146 A C 0.513 178.164 177.584 0.111 0.000 1.198 146 A CA 1.109 53.189 52.037 0.073 0.000 0.608 146 A CB -0.576 18.446 19.000 0.038 0.000 0.839 146 A HN 0.812 nan 8.150 nan 0.000 0.443 147 L N -1.528 119.781 121.223 0.143 0.000 2.422 147 L HA 0.761 5.102 4.340 0.000 0.000 0.264 147 L C -1.178 175.840 176.870 0.246 0.000 0.984 147 L CA -0.269 54.693 54.840 0.203 0.000 0.819 147 L CB 1.861 44.057 42.059 0.227 0.000 1.330 147 L HN 0.378 nan 8.230 nan 0.000 0.410 148 M N 6.015 125.786 119.600 0.285 0.000 2.284 148 M HA 0.592 5.072 4.480 0.000 0.000 0.281 148 M C -1.752 174.724 176.300 0.293 0.000 1.083 148 M CA -0.339 55.092 55.300 0.219 0.000 0.965 148 M CB 2.075 34.748 32.600 0.121 0.000 1.717 148 M HN 0.587 nan 8.290 nan 0.000 0.479 149 F N 0.488 120.442 119.950 0.008 0.000 2.703 149 F HA 0.501 5.028 4.527 0.000 0.000 0.308 149 F C -0.885 174.856 175.800 -0.099 0.000 1.126 149 F CA -1.284 56.686 58.000 -0.051 0.000 0.959 149 F CB 0.766 39.803 39.000 0.062 0.000 1.297 149 F HN 0.472 nan 8.300 nan 0.000 0.441 150 N N 2.527 121.039 118.700 -0.313 0.000 2.394 150 N HA 0.047 4.787 4.740 0.000 0.000 0.277 150 N C 0.533 175.879 175.510 -0.273 0.000 1.346 150 N CA 0.319 53.122 53.050 -0.411 0.000 0.910 150 N CB 0.385 38.419 38.487 -0.755 0.000 1.201 150 N HN 0.831 nan 8.380 nan 0.000 0.488 151 L N 2.158 123.200 121.223 -0.301 0.000 2.209 151 L HA -0.086 4.254 4.340 0.000 0.000 0.207 151 L C 2.009 178.869 176.870 -0.017 0.000 1.094 151 L CA 0.348 55.062 54.840 -0.209 0.000 0.790 151 L CB -0.214 41.694 42.059 -0.251 0.000 0.932 151 L HN 0.474 nan 8.230 nan 0.000 0.447 152 Q N 0.582 120.375 119.800 -0.011 0.000 2.014 152 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 152 Q C 0.928 177.002 176.000 0.124 0.000 0.993 152 Q CA 1.333 57.160 55.803 0.041 0.000 0.850 152 Q CB -0.511 28.242 28.738 0.025 0.000 0.916 152 Q HN 0.287 nan 8.270 nan 0.000 0.417 153 E N 1.103 121.433 120.200 0.216 0.000 2.289 153 E HA 0.058 4.408 4.350 0.000 0.000 0.278 153 E C -1.808 175.074 176.600 0.470 0.000 1.032 153 E CA -1.958 54.649 56.400 0.344 0.000 0.854 153 E CB 1.176 31.172 29.700 0.493 0.000 1.046 153 E HN -0.102 nan 8.360 nan 0.000 0.409 154 P HA -0.162 nan 4.420 nan 0.000 0.216 154 P C 0.953 178.663 177.300 0.683 0.000 1.153 154 P CA 0.949 64.368 63.100 0.531 0.000 0.848 154 P CB -0.169 31.852 31.700 0.534 0.000 0.787 155 Y N -0.021 120.611 120.300 0.553 0.000 2.173 155 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 155 Y C 1.867 177.956 175.900 0.317 0.000 1.192 155 Y CA 1.701 60.060 58.100 0.431 0.000 1.176 155 Y CB -1.113 37.313 38.460 -0.056 0.000 0.969 155 Y HN -0.161 nan 8.280 nan 0.000 0.519 156 F N -1.149 119.060 119.950 0.432 0.000 2.317 156 F HA -0.049 4.478 4.527 0.000 0.000 0.293 156 F C 2.609 178.687 175.800 0.463 0.000 1.085 156 F CA 1.350 59.594 58.000 0.407 0.000 1.390 156 F CB -0.850 38.488 39.000 0.564 0.000 1.077 156 F HN 0.053 nan 8.300 nan 0.000 0.517 157 T N -2.421 112.520 114.554 0.646 0.000 2.942 157 T HA -0.217 4.133 4.350 0.000 0.000 0.265 157 T C 1.949 176.865 174.700 0.360 0.000 1.062 157 T CA 0.514 62.915 62.100 0.501 0.000 1.139 157 T CB -0.977 68.108 68.868 0.362 0.000 0.883 157 T HN 0.519 nan 8.240 nan 0.000 0.468 158 W N 2.937 124.351 121.300 0.190 0.000 2.302 158 W HA -0.157 4.503 4.660 0.000 0.000 0.320 158 W C -1.450 175.038 176.519 -0.053 0.000 1.241 158 W CA 1.620 59.011 57.345 0.077 0.000 1.264 158 W CB -1.271 28.259 29.460 0.117 0.000 1.154 158 W HN 0.260 nan 8.180 nan 0.000 0.483 159 P HA -0.278 nan 4.420 nan 0.000 0.219 159 P C 1.727 178.895 177.300 -0.219 0.000 1.158 159 P CA 2.307 65.313 63.100 -0.157 0.000 0.895 159 P CB -0.633 31.076 31.700 0.016 0.000 0.792 160 L N -1.123 119.953 121.223 -0.246 0.000 2.023 160 L HA -0.086 4.254 4.340 0.000 0.000 0.205 160 L C 2.347 178.868 176.870 -0.582 0.000 1.073 160 L CA 1.654 56.138 54.840 -0.593 0.000 0.745 160 L CB -1.365 40.151 42.059 -0.905 0.000 0.900 160 L HN -0.134 nan 8.230 nan 0.000 0.435 161 I N 0.139 120.433 120.570 -0.459 0.000 2.099 161 I HA -0.301 3.869 4.170 0.000 0.000 0.239 161 I C 2.468 178.252 176.117 -0.555 0.000 1.066 161 I CA 1.515 62.557 61.300 -0.430 0.000 1.324 161 I CB -0.699 37.162 38.000 -0.231 0.000 1.037 161 I HN 0.374 nan 8.210 nan 0.000 0.401 162 A N 0.471 122.724 122.820 -0.946 0.000 2.168 162 A HA 0.064 4.384 4.320 0.000 0.000 0.215 162 A C 2.462 179.773 177.584 -0.455 0.000 1.152 162 A CA 1.155 52.630 52.037 -0.937 0.000 0.716 162 A CB -0.611 17.395 19.000 -1.656 0.000 0.794 162 A HN 0.443 nan 8.150 nan 0.000 0.465 163 A N 0.536 123.144 122.820 -0.353 0.000 1.881 163 A HA -0.262 4.058 4.320 0.000 0.000 0.219 163 A C 1.522 179.083 177.584 -0.037 0.000 1.215 163 A CA 2.045 54.000 52.037 -0.137 0.000 0.648 163 A CB -0.640 18.337 19.000 -0.037 0.000 0.832 163 A HN 0.432 nan 8.150 nan 0.000 0.455 164 D N -1.239 119.176 120.400 0.025 0.000 3.085 164 D HA 0.380 5.020 4.640 0.000 0.000 0.243 164 D C 0.937 177.240 176.300 0.006 0.000 1.232 164 D CA 0.940 54.963 54.000 0.037 0.000 0.913 164 D CB -0.880 39.972 40.800 0.087 0.000 1.108 164 D HN 0.697 nan 8.370 nan 0.000 0.468 165 G N -0.023 108.779 108.800 0.003 0.000 2.157 165 G HA2 -0.157 3.804 3.960 0.000 0.000 0.239 165 G HA3 -0.157 3.804 3.960 0.000 0.000 0.239 165 G C 0.708 175.677 174.900 0.114 0.000 0.982 165 G CA -0.202 44.932 45.100 0.056 0.000 0.650 165 G HN 0.701 nan 8.290 nan 0.000 0.527 166 G N -0.406 108.396 108.800 0.004 0.000 2.572 166 G HA2 0.792 4.752 3.960 0.000 0.000 0.261 166 G HA3 0.792 4.752 3.960 0.000 0.000 0.261 166 G C -0.368 174.614 174.900 0.136 0.000 1.197 166 G CA 0.077 45.152 45.100 -0.041 0.000 0.870 166 G HN 1.668 nan 8.290 nan 0.000 0.548 167 Y N -3.203 117.195 120.300 0.163 0.000 2.741 167 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 167 Y C 0.621 176.807 175.900 0.477 0.000 1.226 167 Y CA -0.733 57.581 58.100 0.357 0.000 1.072 167 Y CB 0.473 39.070 38.460 0.228 0.000 1.331 167 Y HN 0.774 nan 8.280 nan 0.000 0.453 168 A N 1.198 124.335 122.820 0.528 0.000 1.909 168 A HA 0.405 4.725 4.320 0.000 0.000 0.215 168 A C -0.423 177.102 177.584 -0.098 0.000 1.392 168 A CA 1.009 53.065 52.037 0.030 0.000 0.599 168 A CB -0.510 18.322 19.000 -0.279 0.000 1.029 168 A HN 0.548 nan 8.150 nan 0.000 0.480 169 F N -0.922 119.291 119.950 0.438 0.000 2.495 169 F HA 0.540 5.067 4.527 0.000 0.000 0.327 169 F C 0.102 176.290 175.800 0.647 0.000 1.103 169 F CA -1.064 57.230 58.000 0.490 0.000 0.949 169 F CB 1.588 40.755 39.000 0.278 0.000 1.142 169 F HN 0.076 nan 8.300 nan 0.000 0.457 170 K N 2.405 123.212 120.400 0.679 0.000 2.447 170 K HA 0.018 4.338 4.320 0.000 0.000 0.281 170 K C -1.435 175.321 176.600 0.260 0.000 1.031 170 K CA 0.256 56.702 56.287 0.264 0.000 1.019 170 K CB -0.131 32.459 32.500 0.150 0.000 0.918 170 K HN 0.603 nan 8.250 nan 0.000 0.476 171 Y N 4.072 124.334 120.300 -0.064 0.000 2.367 171 Y HA 0.130 4.681 4.550 0.000 0.000 0.342 171 Y C 0.547 176.328 175.900 -0.198 0.000 0.979 171 Y CA 0.154 58.049 58.100 -0.342 0.000 1.161 171 Y CB 0.916 39.155 38.460 -0.367 0.000 1.155 171 Y HN 0.845 nan 8.280 nan 0.000 0.503 172 E N 2.579 122.440 120.200 -0.564 0.000 2.206 172 E HA 0.086 4.436 4.350 0.000 0.000 0.195 172 E C 0.326 176.697 176.600 -0.382 0.000 0.935 172 E CA 0.317 56.513 56.400 -0.339 0.000 0.875 172 E CB 0.374 29.951 29.700 -0.205 0.000 0.841 172 E HN 0.528 nan 8.360 nan 0.000 0.477 173 N N -0.975 117.386 118.700 -0.565 0.000 2.676 173 N HA 0.074 4.814 4.740 0.000 0.000 0.301 173 N C 0.568 175.830 175.510 -0.413 0.000 0.746 173 N CA 1.162 53.993 53.050 -0.364 0.000 1.211 173 N CB 1.106 39.467 38.487 -0.209 0.000 1.549 173 N HN 0.160 nan 8.380 nan 0.000 1.309 174 G N 0.010 108.570 108.800 -0.401 0.000 4.385 174 G HA2 0.333 4.293 3.960 0.000 0.000 0.283 174 G HA3 0.333 4.293 3.960 0.000 0.000 0.283 174 G C -0.033 174.723 174.900 -0.240 0.000 1.020 174 G CA 0.094 45.041 45.100 -0.256 0.000 0.790 174 G HN 0.129 nan 8.290 nan 0.000 0.420 175 K N -0.457 119.686 120.400 -0.429 0.000 2.367 175 K HA 0.708 5.028 4.320 0.000 0.000 0.272 175 K C -1.943 174.444 176.600 -0.354 0.000 1.046 175 K CA -1.084 55.054 56.287 -0.248 0.000 0.895 175 K CB 1.110 33.507 32.500 -0.172 0.000 1.512 175 K HN -0.021 nan 8.250 nan 0.000 0.433 176 Y N 0.723 121.001 120.300 -0.036 0.000 2.393 176 Y HA 0.235 4.785 4.550 0.000 0.000 0.341 176 Y C -0.240 175.657 175.900 -0.005 0.000 0.988 176 Y CA -1.001 57.127 58.100 0.047 0.000 1.078 176 Y CB 1.527 40.046 38.460 0.097 0.000 1.203 176 Y HN 0.512 nan 8.280 nan 0.000 0.453 177 D N 4.105 124.613 120.400 0.180 0.000 2.336 177 D HA 0.022 4.662 4.640 0.000 0.000 0.249 177 D C 0.978 177.381 176.300 0.172 0.000 1.213 177 D CA -0.229 53.849 54.000 0.130 0.000 0.870 177 D CB 0.770 41.630 40.800 0.101 0.000 1.076 177 D HN 0.743 nan 8.370 nan 0.000 0.483 178 I N -0.244 120.355 120.570 0.049 0.000 2.953 178 I HA -0.198 3.973 4.170 0.000 0.000 0.271 178 I C 1.194 177.379 176.117 0.114 0.000 1.286 178 I CA 0.803 62.062 61.300 -0.068 0.000 1.449 178 I CB -0.431 37.497 38.000 -0.119 0.000 1.086 178 I HN 0.117 nan 8.210 nan 0.000 0.483 179 K N 0.113 120.619 120.400 0.177 0.000 2.402 179 K HA 0.150 4.470 4.320 0.000 0.000 0.204 179 K C -0.210 176.524 176.600 0.224 0.000 1.056 179 K CA -0.157 56.245 56.287 0.191 0.000 1.069 179 K CB 0.503 33.073 32.500 0.116 0.000 0.888 179 K HN 0.157 nan 8.250 nan 0.000 0.546 180 D N 0.981 121.553 120.400 0.286 0.000 2.329 180 D HA 0.245 4.885 4.640 0.000 0.000 0.232 180 D C -1.370 175.177 176.300 0.411 0.000 1.088 180 D CA -0.406 53.774 54.000 0.300 0.000 0.835 180 D CB 1.168 42.132 40.800 0.274 0.000 1.078 180 D HN -0.284 nan 8.370 nan 0.000 0.495 181 V N 3.124 123.186 119.914 0.247 0.000 2.760 181 V HA 0.633 4.753 4.120 0.000 0.000 0.309 181 V C 0.790 176.704 176.094 -0.301 0.000 1.077 181 V CA -0.742 61.572 62.300 0.024 0.000 0.910 181 V CB 2.209 34.007 31.823 -0.042 0.000 1.008 181 V HN 0.707 nan 8.190 nan 0.000 0.424 182 G N 2.913 111.173 108.800 -0.900 0.000 4.125 182 G HA2 0.339 4.299 3.960 0.000 0.000 0.301 182 G HA3 0.339 4.299 3.960 0.000 0.000 0.301 182 G C 0.523 175.168 174.900 -0.425 0.000 1.273 182 G CA 0.112 44.482 45.100 -1.217 0.000 1.095 182 G HN 0.545 nan 8.290 nan 0.000 0.582 183 V N 0.165 119.953 119.914 -0.210 0.000 3.125 183 V HA 0.063 4.183 4.120 0.000 0.000 0.249 183 V C 1.369 177.430 176.094 -0.056 0.000 1.113 183 V CA 1.571 63.838 62.300 -0.055 0.000 1.106 183 V CB 0.462 32.218 31.823 -0.113 0.000 0.768 183 V HN 0.620 nan 8.190 nan 0.000 0.468 184 D N 0.433 120.788 120.400 -0.074 0.000 2.819 184 D HA 0.034 4.674 4.640 0.000 0.000 0.326 184 D C 0.072 176.349 176.300 -0.039 0.000 1.408 184 D CA -0.337 53.636 54.000 -0.046 0.000 0.811 184 D CB -0.210 40.570 40.800 -0.033 0.000 1.148 184 D HN 0.457 nan 8.370 nan 0.000 0.457 185 N N 0.234 118.899 118.700 -0.058 0.000 2.322 185 N HA 0.114 4.854 4.740 0.000 0.000 0.270 185 N C 1.398 176.900 175.510 -0.012 0.000 1.286 185 N CA 0.256 53.290 53.050 -0.027 0.000 0.948 185 N CB 0.456 38.927 38.487 -0.026 0.000 1.164 185 N HN -0.029 nan 8.380 nan 0.000 0.551 186 A N -0.149 122.676 122.820 0.007 0.000 1.892 186 A HA -0.095 4.225 4.320 0.000 0.000 0.218 186 A C 2.125 179.713 177.584 0.008 0.000 1.188 186 A CA 2.433 54.476 52.037 0.010 0.000 0.631 186 A CB -1.686 17.323 19.000 0.015 0.000 0.822 186 A HN 0.845 nan 8.150 nan 0.000 0.447 187 G N -0.827 107.976 108.800 0.004 0.000 2.421 187 G HA2 0.010 3.970 3.960 0.000 0.000 0.216 187 G HA3 0.010 3.970 3.960 0.000 0.000 0.216 187 G C 1.774 176.658 174.900 -0.028 0.000 1.171 187 G CA 1.547 46.647 45.100 -0.000 0.000 0.775 187 G HN 0.868 nan 8.290 nan 0.000 0.543 188 A N 0.668 123.449 122.820 -0.065 0.000 1.930 188 A HA 0.036 4.356 4.320 0.000 0.000 0.217 188 A C 2.297 179.850 177.584 -0.053 0.000 1.175 188 A CA 1.970 53.951 52.037 -0.093 0.000 0.627 188 A CB -0.336 18.624 19.000 -0.066 0.000 0.815 188 A HN 0.381 nan 8.150 nan 0.000 0.443 189 K N -0.207 120.180 120.400 -0.022 0.000 2.009 189 K HA -0.112 4.208 4.320 0.000 0.000 0.210 189 K C 2.359 178.969 176.600 0.016 0.000 1.049 189 K CA 1.302 57.587 56.287 -0.003 0.000 0.929 189 K CB -0.388 32.115 32.500 0.005 0.000 0.714 189 K HN 0.429 nan 8.250 nan 0.000 0.440 190 A N 1.170 124.020 122.820 0.050 0.000 1.883 190 A HA -0.143 4.177 4.320 0.000 0.000 0.217 190 A C 2.419 180.072 177.584 0.116 0.000 1.186 190 A CA 2.156 54.271 52.037 0.131 0.000 0.624 190 A CB -1.396 17.717 19.000 0.188 0.000 0.822 190 A HN 0.465 nan 8.150 nan 0.000 0.444 191 G N -0.334 108.451 108.800 -0.026 0.000 2.453 191 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 191 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 191 G C 1.482 176.220 174.900 -0.270 0.000 1.201 191 G CA 1.188 46.057 45.100 -0.386 0.000 0.784 191 G HN 0.501 nan 8.290 nan 0.000 0.545 192 L N 1.034 122.171 121.223 -0.144 0.000 2.079 192 L HA -0.025 4.315 4.340 0.000 0.000 0.210 192 L C 2.890 179.730 176.870 -0.049 0.000 1.081 192 L CA 2.461 57.248 54.840 -0.087 0.000 0.752 192 L CB -0.971 41.063 42.059 -0.042 0.000 0.896 192 L HN 0.202 nan 8.230 nan 0.000 0.433 193 T N -0.779 113.771 114.554 -0.007 0.000 2.720 193 T HA -0.236 4.114 4.350 0.000 0.000 0.268 193 T C 1.609 176.346 174.700 0.062 0.000 1.037 193 T CA 1.894 64.016 62.100 0.037 0.000 1.144 193 T CB -0.491 68.425 68.868 0.081 0.000 0.864 193 T HN 0.376 nan 8.240 nan 0.000 0.444 194 F N 1.452 121.334 119.950 -0.114 0.000 2.146 194 F HA 0.021 4.548 4.527 0.000 0.000 0.298 194 F C 1.938 177.658 175.800 -0.134 0.000 1.096 194 F CA 0.522 58.446 58.000 -0.126 0.000 1.275 194 F CB -0.566 38.254 39.000 -0.299 0.000 1.008 194 F HN 0.038 nan 8.300 nan 0.000 0.480 195 L N -0.085 121.018 121.223 -0.200 0.000 2.083 195 L HA -0.146 4.194 4.340 0.000 0.000 0.209 195 L C 2.155 178.929 176.870 -0.160 0.000 1.083 195 L CA 1.660 56.377 54.840 -0.205 0.000 0.752 195 L CB -1.100 40.883 42.059 -0.126 0.000 0.899 195 L HN 0.052 nan 8.230 nan 0.000 0.433 196 V N -0.249 119.597 119.914 -0.113 0.000 2.427 196 V HA -0.234 3.886 4.120 0.000 0.000 0.248 196 V C 2.284 178.319 176.094 -0.100 0.000 1.051 196 V CA 1.729 63.980 62.300 -0.082 0.000 1.048 196 V CB -0.824 30.972 31.823 -0.046 0.000 0.666 196 V HN 0.412 nan 8.190 nan 0.000 0.456 197 D N 0.357 120.681 120.400 -0.127 0.000 2.117 197 D HA -0.140 4.501 4.640 0.000 0.000 0.197 197 D C 2.168 178.378 176.300 -0.150 0.000 0.987 197 D CA 1.220 55.148 54.000 -0.120 0.000 0.829 197 D CB -0.267 40.476 40.800 -0.095 0.000 0.961 197 D HN 0.335 nan 8.370 nan 0.000 0.460 198 L N 0.437 121.509 121.223 -0.251 0.000 2.042 198 L HA -0.174 4.166 4.340 0.000 0.000 0.210 198 L C 2.479 179.312 176.870 -0.063 0.000 1.076 198 L CA 0.862 55.631 54.840 -0.119 0.000 0.749 198 L CB -0.300 41.660 42.059 -0.166 0.000 0.893 198 L HN 0.038 nan 8.230 nan 0.000 0.432 199 I N -0.937 119.580 120.570 -0.088 0.000 2.286 199 I HA -0.231 3.939 4.170 0.000 0.000 0.245 199 I C 2.535 178.601 176.117 -0.086 0.000 1.104 199 I CA 1.027 62.282 61.300 -0.075 0.000 1.397 199 I CB -0.331 37.628 38.000 -0.069 0.000 1.072 199 I HN 0.139 nan 8.210 nan 0.000 0.417 200 K N 1.179 121.528 120.400 -0.085 0.000 2.032 200 K HA -0.174 4.147 4.320 0.000 0.000 0.209 200 K C 1.061 177.594 176.600 -0.113 0.000 1.048 200 K CA 1.824 58.063 56.287 -0.079 0.000 0.927 200 K CB -0.377 32.087 32.500 -0.059 0.000 0.712 200 K HN 0.424 nan 8.250 nan 0.000 0.441 201 N N 0.737 119.339 118.700 -0.163 0.000 2.362 201 N HA 0.035 4.775 4.740 0.000 0.000 0.211 201 N C -0.679 174.531 175.510 -0.499 0.000 1.170 201 N CA 0.020 52.897 53.050 -0.289 0.000 0.828 201 N CB 0.354 38.679 38.487 -0.269 0.000 1.034 201 N HN 0.073 nan 8.380 nan 0.000 0.475 202 K N -0.761 119.469 120.400 -0.285 0.000 3.349 202 K HA -0.255 4.065 4.320 0.000 0.000 0.310 202 K C -0.083 176.415 176.600 -0.170 0.000 1.267 202 K CA 0.650 56.816 56.287 -0.203 0.000 0.920 202 K CB -1.350 31.054 32.500 -0.160 0.000 1.240 202 K HN 0.523 nan 8.250 nan 0.000 0.453 203 H N -0.730 118.331 119.070 -0.015 0.000 2.502 203 H HA 0.177 4.733 4.556 0.000 0.000 0.283 203 H C 0.993 176.327 175.328 0.010 0.000 1.015 203 H CA 0.924 56.974 56.048 0.005 0.000 1.298 203 H CB 0.205 29.971 29.762 0.007 0.000 1.411 203 H HN 0.273 nan 8.280 nan 0.000 0.556 204 M N -0.027 119.620 119.600 0.078 0.000 2.593 204 M HA 0.222 4.702 4.480 0.000 0.000 0.290 204 M C -0.682 175.604 176.300 -0.023 0.000 1.244 204 M CA -0.831 54.485 55.300 0.026 0.000 0.857 204 M CB 2.651 35.256 32.600 0.008 0.000 1.738 204 M HN -0.176 nan 8.290 nan 0.000 0.461 205 N N -0.057 118.620 118.700 -0.038 0.000 2.498 205 N HA 0.497 5.237 4.740 0.000 0.000 0.287 205 N C 0.515 175.985 175.510 -0.067 0.000 1.097 205 N CA 0.148 53.170 53.050 -0.047 0.000 0.973 205 N CB 1.742 40.206 38.487 -0.039 0.000 1.153 205 N HN 0.757 nan 8.380 nan 0.000 0.472 206 A N 1.890 124.675 122.820 -0.057 0.000 1.972 206 A HA -0.131 4.189 4.320 0.000 0.000 0.219 206 A C 0.633 178.181 177.584 -0.060 0.000 1.169 206 A CA 1.565 53.566 52.037 -0.059 0.000 0.635 206 A CB -0.283 18.690 19.000 -0.044 0.000 0.810 206 A HN 0.814 nan 8.150 nan 0.000 0.446 207 D N -0.407 119.961 120.400 -0.053 0.000 2.895 207 D HA 0.122 4.762 4.640 0.000 0.000 0.258 207 D C -0.662 175.604 176.300 -0.057 0.000 1.311 207 D CA -0.152 53.819 54.000 -0.047 0.000 0.843 207 D CB -0.893 39.887 40.800 -0.033 0.000 1.055 207 D HN 0.019 nan 8.370 nan 0.000 0.486 208 T N 1.514 116.015 114.554 -0.087 0.000 2.723 208 T HA 0.313 4.663 4.350 0.000 0.000 0.297 208 T C 0.040 174.668 174.700 -0.120 0.000 0.925 208 T CA -0.525 61.512 62.100 -0.105 0.000 1.030 208 T CB 0.873 69.655 68.868 -0.144 0.000 0.905 208 T HN 0.367 nan 8.240 nan 0.000 0.502 209 D N 1.364 121.716 120.400 -0.080 0.000 2.539 209 D HA 0.172 4.812 4.640 0.000 0.000 0.276 209 D C 1.183 177.438 176.300 -0.075 0.000 1.206 209 D CA -0.936 53.029 54.000 -0.059 0.000 1.081 209 D CB 0.309 41.106 40.800 -0.005 0.000 1.142 209 D HN 0.310 nan 8.370 nan 0.000 0.595 210 Y N -0.038 120.169 120.300 -0.155 0.000 2.049 210 Y HA -0.236 4.314 4.550 0.000 0.000 0.277 210 Y C 2.759 178.629 175.900 -0.049 0.000 1.143 210 Y CA 2.655 60.667 58.100 -0.147 0.000 1.115 210 Y CB -0.667 37.742 38.460 -0.085 0.000 0.975 210 Y HN 0.385 nan 8.280 nan 0.000 0.487 211 S N -0.044 115.742 115.700 0.144 0.000 2.374 211 S HA -0.228 4.242 4.470 0.000 0.000 0.227 211 S C 1.969 176.561 174.600 -0.015 0.000 1.037 211 S CA 1.873 60.127 58.200 0.091 0.000 1.024 211 S CB -0.719 62.544 63.200 0.105 0.000 0.861 211 S HN 0.492 nan 8.310 nan 0.000 0.456 212 I N 1.345 121.898 120.570 -0.028 0.000 2.113 212 I HA -0.155 4.015 4.170 0.000 0.000 0.238 212 I C 2.794 178.878 176.117 -0.054 0.000 1.070 212 I CA 1.226 62.506 61.300 -0.033 0.000 1.332 212 I CB -0.615 37.365 38.000 -0.033 0.000 1.044 212 I HN 0.344 nan 8.210 nan 0.000 0.402 213 A N -0.013 122.747 122.820 -0.099 0.000 1.978 213 A HA -0.276 4.044 4.320 0.000 0.000 0.220 213 A C 2.292 179.824 177.584 -0.088 0.000 1.170 213 A CA 2.029 54.014 52.037 -0.086 0.000 0.636 213 A CB -0.676 18.248 19.000 -0.126 0.000 0.810 213 A HN 0.542 nan 8.150 nan 0.000 0.448 214 E N -0.321 119.761 120.200 -0.197 0.000 2.046 214 E HA -0.063 4.287 4.350 0.000 0.000 0.190 214 E C 2.219 178.819 176.600 0.000 0.000 0.982 214 E CA 0.881 57.194 56.400 -0.145 0.000 0.800 214 E CB -0.241 29.319 29.700 -0.234 0.000 0.756 214 E HN 0.535 nan 8.360 nan 0.000 0.449 215 A N 1.287 124.103 122.820 -0.007 0.000 1.902 215 A HA -0.128 4.192 4.320 0.000 0.000 0.217 215 A C 2.377 179.977 177.584 0.027 0.000 1.181 215 A CA 1.840 53.888 52.037 0.017 0.000 0.623 215 A CB -0.814 18.192 19.000 0.011 0.000 0.818 215 A HN 0.412 nan 8.150 nan 0.000 0.443 216 A N -0.980 121.860 122.820 0.033 0.000 1.851 216 A HA -0.108 4.213 4.320 0.000 0.000 0.216 216 A C 2.107 179.728 177.584 0.061 0.000 1.195 216 A CA 1.763 53.825 52.037 0.042 0.000 0.622 216 A CB -0.849 18.182 19.000 0.052 0.000 0.831 216 A HN 0.686 nan 8.150 nan 0.000 0.444 217 F N 1.243 121.177 119.950 -0.027 0.000 2.075 217 F HA -0.159 4.368 4.527 0.000 0.000 0.297 217 F C 2.080 177.863 175.800 -0.028 0.000 1.113 217 F CA 2.089 60.077 58.000 -0.021 0.000 1.218 217 F CB -0.364 38.618 39.000 -0.030 0.000 0.984 217 F HN 0.281 nan 8.300 nan 0.000 0.472 218 N N 0.016 118.800 118.700 0.140 0.000 2.519 218 N HA -0.128 4.612 4.740 0.000 0.000 0.186 218 N C 0.776 176.258 175.510 -0.047 0.000 1.062 218 N CA 0.670 53.751 53.050 0.052 0.000 0.910 218 N CB -0.120 38.419 38.487 0.086 0.000 0.958 218 N HN 0.403 nan 8.380 nan 0.000 0.445 219 K N -0.075 120.286 120.400 -0.065 0.000 2.455 219 K HA 0.134 4.454 4.320 0.000 0.000 0.206 219 K C 0.518 177.053 176.600 -0.109 0.000 1.027 219 K CA -0.118 56.128 56.287 -0.069 0.000 1.113 219 K CB 1.075 33.556 32.500 -0.032 0.000 0.850 219 K HN 0.066 nan 8.250 nan 0.000 0.503 220 G N 2.248 110.927 108.800 -0.202 0.000 2.221 220 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 220 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 220 G C 0.381 175.200 174.900 -0.134 0.000 1.041 220 G CA 0.464 45.428 45.100 -0.226 0.000 0.807 220 G HN 0.480 nan 8.290 nan 0.000 0.502 221 E N -1.164 118.978 120.200 -0.096 0.000 2.250 221 E HA 0.110 4.460 4.350 0.000 0.000 0.192 221 E C 1.154 177.743 176.600 -0.018 0.000 0.986 221 E CA 1.020 57.396 56.400 -0.041 0.000 0.849 221 E CB 0.418 30.109 29.700 -0.015 0.000 0.797 221 E HN 0.357 nan 8.360 nan 0.000 0.482 222 T N -1.437 113.105 114.554 -0.019 0.000 2.900 222 T HA 0.474 4.824 4.350 0.000 0.000 0.295 222 T C 0.311 175.054 174.700 0.070 0.000 1.044 222 T CA -0.194 61.941 62.100 0.059 0.000 0.995 222 T CB 1.707 70.658 68.868 0.138 0.000 1.072 222 T HN -0.018 nan 8.240 nan 0.000 0.473 223 A N 4.204 127.095 122.820 0.118 0.000 2.014 223 A HA 0.398 4.718 4.320 0.000 0.000 0.218 223 A C 0.783 178.580 177.584 0.354 0.000 1.163 223 A CA 0.879 53.009 52.037 0.155 0.000 0.652 223 A CB -0.225 18.841 19.000 0.110 0.000 0.808 223 A HN 0.742 nan 8.150 nan 0.000 0.449 224 M N -2.257 117.563 119.600 0.366 0.000 2.520 224 M HA 0.428 4.908 4.480 0.000 0.000 0.283 224 M C -0.613 175.811 176.300 0.206 0.000 1.237 224 M CA -0.208 55.282 55.300 0.316 0.000 0.885 224 M CB 2.514 35.193 32.600 0.131 0.000 1.727 224 M HN 0.064 nan 8.290 nan 0.000 0.468 225 T N 1.168 115.686 114.554 -0.060 0.000 2.804 225 T HA 0.834 5.184 4.350 0.000 0.000 0.290 225 T C -1.812 172.822 174.700 -0.110 0.000 1.099 225 T CA -0.561 61.491 62.100 -0.081 0.000 1.011 225 T CB 1.446 70.126 68.868 -0.313 0.000 1.291 225 T HN 0.581 nan 8.240 nan 0.000 0.523 226 I N 3.063 123.623 120.570 -0.016 0.000 2.478 226 I HA 0.538 4.708 4.170 0.000 0.000 0.287 226 I C -0.620 175.605 176.117 0.180 0.000 1.042 226 I CA -0.728 60.562 61.300 -0.017 0.000 1.067 226 I CB 1.796 39.684 38.000 -0.187 0.000 1.233 226 I HN 0.514 nan 8.210 nan 0.000 0.431 227 N N 2.819 121.574 118.700 0.091 0.000 3.322 227 N HA 0.368 5.109 4.740 0.000 0.000 0.233 227 N C -0.903 174.412 175.510 -0.325 0.000 1.399 227 N CA -0.333 52.769 53.050 0.086 0.000 0.894 227 N CB 2.316 40.826 38.487 0.038 0.000 1.440 227 N HN 0.671 nan 8.380 nan 0.000 0.503 228 G N 0.352 108.510 108.800 -1.069 0.000 2.535 228 G HA2 0.425 4.385 3.960 0.000 0.000 0.303 228 G HA3 0.425 4.385 3.960 0.000 0.000 0.303 228 G C -1.797 172.046 174.900 -1.762 0.000 1.237 228 G CA -0.979 43.031 45.100 -1.817 0.000 0.986 228 G HN 0.352 nan 8.290 nan 0.000 0.494 229 P HA -0.100 nan 4.420 nan 0.000 0.219 229 P C 1.421 178.071 177.300 -1.084 0.000 1.146 229 P CA 1.460 63.373 63.100 -1.978 0.000 0.808 229 P CB -0.015 30.947 31.700 -1.230 0.000 0.779 230 W N 0.212 121.246 121.300 -0.444 0.000 2.364 230 W HA -0.013 4.647 4.660 0.000 0.000 0.281 230 W C 1.692 178.150 176.519 -0.102 0.000 1.219 230 W CA 1.129 58.347 57.345 -0.212 0.000 1.220 230 W CB -1.865 27.514 29.460 -0.135 0.000 1.127 230 W HN -0.119 nan 8.180 nan 0.000 0.556 231 A N -0.664 121.912 122.820 -0.408 0.000 2.275 231 A HA 0.143 4.463 4.320 0.000 0.000 0.212 231 A C 1.473 179.079 177.584 0.036 0.000 1.201 231 A CA 0.405 52.425 52.037 -0.028 0.000 0.843 231 A CB -1.006 17.955 19.000 -0.065 0.000 0.873 231 A HN 0.368 nan 8.150 nan 0.000 0.492 232 W N 0.946 122.164 121.300 -0.136 0.000 2.408 232 W HA -0.125 4.535 4.660 0.000 0.000 0.311 232 W C 2.788 179.271 176.519 -0.060 0.000 1.190 232 W CA 1.224 58.483 57.345 -0.143 0.000 1.321 232 W CB -1.483 27.952 29.460 -0.042 0.000 1.143 232 W HN 0.510 nan 8.180 nan 0.000 0.501 233 S N 0.129 115.989 115.700 0.266 0.000 2.419 233 S HA -0.221 4.249 4.470 0.000 0.000 0.235 233 S C 1.492 176.170 174.600 0.130 0.000 1.019 233 S CA 1.581 59.892 58.200 0.185 0.000 0.982 233 S CB -1.089 62.201 63.200 0.150 0.000 0.789 233 S HN 0.408 nan 8.310 nan 0.000 0.490 234 N N 0.794 119.566 118.700 0.119 0.000 2.309 234 N HA 0.082 4.822 4.740 0.000 0.000 0.182 234 N C 1.581 177.128 175.510 0.062 0.000 1.018 234 N CA 1.388 54.494 53.050 0.093 0.000 0.876 234 N CB -0.217 38.336 38.487 0.110 0.000 0.972 234 N HN 0.511 nan 8.380 nan 0.000 0.434 235 I N 0.597 121.178 120.570 0.017 0.000 2.400 235 I HA -0.146 4.024 4.170 0.000 0.000 0.248 235 I C 1.481 177.632 176.117 0.057 0.000 1.109 235 I CA 0.684 61.954 61.300 -0.050 0.000 1.425 235 I CB -0.242 37.505 38.000 -0.422 0.000 1.094 235 I HN -0.029 nan 8.210 nan 0.000 0.425 236 D N 1.279 121.752 120.400 0.122 0.000 2.133 236 D HA -0.186 4.454 4.640 0.000 0.000 0.192 236 D C 2.227 178.592 176.300 0.109 0.000 1.001 236 D CA 2.261 56.367 54.000 0.175 0.000 0.844 236 D CB -0.429 40.468 40.800 0.161 0.000 0.944 236 D HN 0.364 nan 8.370 nan 0.000 0.447 237 T N -0.900 113.705 114.554 0.084 0.000 2.904 237 T HA -0.124 4.226 4.350 0.000 0.000 0.267 237 T C 2.009 176.739 174.700 0.050 0.000 1.059 237 T CA 1.394 63.530 62.100 0.061 0.000 1.137 237 T CB -0.364 68.537 68.868 0.056 0.000 0.879 237 T HN 0.181 nan 8.240 nan 0.000 0.467 238 S N 1.227 116.958 115.700 0.052 0.000 2.447 238 S HA -0.036 4.434 4.470 0.000 0.000 0.233 238 S C 1.235 175.854 174.600 0.033 0.000 1.006 238 S CA 1.116 59.337 58.200 0.035 0.000 0.957 238 S CB -0.470 62.748 63.200 0.030 0.000 0.773 238 S HN 0.415 nan 8.310 nan 0.000 0.507 239 K N -0.504 119.932 120.400 0.060 0.000 3.407 239 K HA -0.103 4.217 4.320 0.000 0.000 0.312 239 K C -0.349 176.278 176.600 0.046 0.000 1.302 239 K CA 0.752 57.071 56.287 0.055 0.000 0.931 239 K CB -2.406 30.108 32.500 0.024 0.000 1.257 239 K HN 0.400 nan 8.250 nan 0.000 0.454 240 V N 1.421 121.367 119.914 0.052 0.000 2.788 240 V HA -0.065 4.055 4.120 0.000 0.000 0.307 240 V C 0.918 177.071 176.094 0.098 0.000 1.069 240 V CA 0.125 62.434 62.300 0.016 0.000 1.173 240 V CB 0.813 32.589 31.823 -0.079 0.000 0.925 240 V HN 0.298 nan 8.190 nan 0.000 0.492 241 N N 4.091 122.798 118.700 0.011 0.000 2.482 241 N HA 0.214 4.954 4.740 0.000 0.000 0.242 241 N C -0.808 174.680 175.510 -0.037 0.000 1.100 241 N CA -0.320 52.708 53.050 -0.037 0.000 0.946 241 N CB -0.105 38.339 38.487 -0.071 0.000 1.227 241 N HN 0.596 nan 8.380 nan 0.000 0.508 242 Y N 0.510 120.731 120.300 -0.132 0.000 2.528 242 Y HA 0.893 5.443 4.550 0.000 0.000 0.335 242 Y C 0.332 176.000 175.900 -0.386 0.000 1.093 242 Y CA -1.416 56.583 58.100 -0.168 0.000 1.134 242 Y CB 0.973 39.464 38.460 0.052 0.000 1.253 242 Y HN 0.254 nan 8.280 nan 0.000 0.478 243 G N 0.682 109.099 108.800 -0.638 0.000 2.533 243 G HA2 0.621 4.581 3.960 0.000 0.000 0.304 243 G HA3 0.621 4.581 3.960 0.000 0.000 0.304 243 G C -2.108 172.549 174.900 -0.405 0.000 1.263 243 G CA -1.191 43.428 45.100 -0.803 0.000 0.964 243 G HN 0.709 nan 8.290 nan 0.000 0.479 244 V N 0.109 119.944 119.914 -0.131 0.000 2.577 244 V HA 0.809 4.929 4.120 0.000 0.000 0.303 244 V C 0.094 176.257 176.094 0.113 0.000 1.042 244 V CA -0.476 61.850 62.300 0.045 0.000 0.872 244 V CB 1.365 33.160 31.823 -0.047 0.000 0.998 244 V HN 0.985 nan 8.190 nan 0.000 0.423 245 T N 2.326 116.962 114.554 0.138 0.000 2.681 245 T HA 0.548 4.898 4.350 0.000 0.000 0.296 245 T C -0.877 173.826 174.700 0.006 0.000 1.157 245 T CA -0.334 61.808 62.100 0.070 0.000 1.025 245 T CB 1.867 70.778 68.868 0.072 0.000 1.441 245 T HN 0.375 nan 8.240 nan 0.000 0.504 246 V N 2.995 122.891 119.914 -0.031 0.000 2.673 246 V HA 0.203 4.323 4.120 0.000 0.000 0.303 246 V C 0.606 176.645 176.094 -0.092 0.000 1.046 246 V CA -0.021 62.248 62.300 -0.053 0.000 1.126 246 V CB -0.117 31.669 31.823 -0.061 0.000 0.934 246 V HN 0.616 nan 8.190 nan 0.000 0.487 247 L N 6.875 128.046 121.223 -0.087 0.000 2.461 247 L HA 0.234 4.574 4.340 0.000 0.000 0.272 247 L C -1.912 174.854 176.870 -0.173 0.000 1.197 247 L CA -1.254 53.501 54.840 -0.141 0.000 0.836 247 L CB -0.012 42.012 42.059 -0.060 0.000 1.105 247 L HN 0.477 nan 8.230 nan 0.000 0.477 248 P HA 0.070 nan 4.420 nan 0.000 0.271 248 P C -0.688 176.577 177.300 -0.058 0.000 1.233 248 P CA -0.460 62.438 63.100 -0.335 0.000 0.789 248 P CB 0.281 31.542 31.700 -0.732 0.000 0.951 249 T N -1.663 112.907 114.554 0.027 0.000 2.909 249 T HA 0.539 4.889 4.350 0.000 0.000 0.289 249 T C -0.733 174.178 174.700 0.351 0.000 1.005 249 T CA -0.393 61.796 62.100 0.149 0.000 1.084 249 T CB 0.211 69.102 68.868 0.037 0.000 0.975 249 T HN 0.189 nan 8.240 nan 0.000 0.509 250 F N 1.730 121.768 119.950 0.145 0.000 2.493 250 F HA 0.507 5.034 4.527 0.000 0.000 0.329 250 F C 0.429 176.186 175.800 -0.071 0.000 1.126 250 F CA -1.378 56.629 58.000 0.010 0.000 0.937 250 F CB 1.356 40.273 39.000 -0.139 0.000 1.146 250 F HN 0.834 nan 8.300 nan 0.000 0.442 251 K N 4.745 124.692 120.400 -0.756 0.000 3.311 251 K HA -0.184 4.136 4.320 0.000 0.000 0.270 251 K C 1.003 177.459 176.600 -0.240 0.000 0.927 251 K CA 0.939 56.905 56.287 -0.535 0.000 0.706 251 K CB -1.387 30.749 32.500 -0.606 0.000 1.418 251 K HN 1.303 nan 8.250 nan 0.000 0.459 252 G N -0.914 107.791 108.800 -0.158 0.000 2.228 252 G HA2 -0.363 3.597 3.960 0.000 0.000 0.270 252 G HA3 -0.363 3.597 3.960 0.000 0.000 0.270 252 G C -0.009 174.860 174.900 -0.052 0.000 0.976 252 G CA 0.811 45.858 45.100 -0.088 0.000 0.636 252 G HN 0.369 nan 8.290 nan 0.000 0.542 253 Q N 0.845 120.621 119.800 -0.040 0.000 2.222 253 Q HA 0.455 4.795 4.340 0.000 0.000 0.252 253 Q C -2.202 173.816 176.000 0.029 0.000 0.926 253 Q CA -2.095 53.701 55.803 -0.012 0.000 0.899 253 Q CB 1.778 30.507 28.738 -0.015 0.000 1.250 253 Q HN 0.303 nan 8.270 nan 0.000 0.441 254 P HA 0.031 nan 4.420 nan 0.000 0.269 254 P C -0.365 176.960 177.300 0.041 0.000 1.209 254 P CA -0.030 63.082 63.100 0.020 0.000 0.776 254 P CB 0.676 32.366 31.700 -0.018 0.000 0.876 255 S N 1.510 117.260 115.700 0.084 0.000 2.572 255 S HA 0.079 4.549 4.470 0.000 0.000 0.279 255 S C 0.566 175.148 174.600 -0.029 0.000 1.341 255 S CA 0.050 58.298 58.200 0.080 0.000 1.043 255 S CB -0.077 63.250 63.200 0.212 0.000 0.887 255 S HN 0.327 nan 8.310 nan 0.000 0.516 256 K N 3.174 123.498 120.400 -0.127 0.000 2.602 256 K HA 0.294 4.614 4.320 0.000 0.000 0.201 256 K C -2.554 173.913 176.600 -0.221 0.000 1.070 256 K CA -1.998 54.181 56.287 -0.180 0.000 1.026 256 K CB 0.675 33.019 32.500 -0.260 0.000 1.534 256 K HN 0.348 nan 8.250 nan 0.000 0.560 257 P HA 0.105 nan 4.420 nan 0.000 0.276 257 P C -0.461 176.850 177.300 0.019 0.000 1.244 257 P CA -0.415 62.648 63.100 -0.061 0.000 0.801 257 P CB 0.645 32.331 31.700 -0.024 0.000 1.006 258 F N -0.005 120.064 119.950 0.198 0.000 2.459 258 F HA 0.133 4.660 4.527 0.000 0.000 0.346 258 F C 0.764 176.717 175.800 0.255 0.000 1.128 258 F CA 0.337 58.504 58.000 0.278 0.000 1.268 258 F CB 0.302 39.531 39.000 0.381 0.000 1.161 258 F HN -0.035 nan 8.300 nan 0.000 0.583 259 V N 1.969 122.188 119.914 0.508 0.000 2.459 259 V HA 0.726 4.846 4.120 0.000 0.000 0.295 259 V C 0.244 176.582 176.094 0.406 0.000 1.029 259 V CA -0.828 61.700 62.300 0.380 0.000 0.874 259 V CB 1.396 33.408 31.823 0.315 0.000 0.985 259 V HN 0.884 nan 8.190 nan 0.000 0.438 260 G N 2.686 111.676 108.800 0.316 0.000 2.470 260 G HA2 0.619 4.579 3.960 0.000 0.000 0.320 260 G HA3 0.619 4.579 3.960 0.000 0.000 0.320 260 G C -1.297 173.718 174.900 0.192 0.000 1.245 260 G CA -0.480 44.787 45.100 0.278 0.000 0.935 260 G HN 0.553 nan 8.290 nan 0.000 0.476 261 V N 3.777 123.846 119.914 0.257 0.000 2.349 261 V HA 0.225 4.345 4.120 0.000 0.000 0.284 261 V C -0.070 176.037 176.094 0.021 0.000 1.014 261 V CA -0.817 61.500 62.300 0.027 0.000 0.826 261 V CB 1.333 33.039 31.823 -0.194 0.000 1.009 261 V HN 0.739 nan 8.190 nan 0.000 0.431 262 L N 5.758 126.962 121.223 -0.032 0.000 2.597 262 L HA 0.273 4.613 4.340 0.000 0.000 0.271 262 L C 0.477 177.337 176.870 -0.016 0.000 1.157 262 L CA 1.228 56.041 54.840 -0.045 0.000 0.928 262 L CB 0.272 42.305 42.059 -0.044 0.000 1.216 262 L HN 0.718 nan 8.230 nan 0.000 0.481 263 S N 3.686 119.334 115.700 -0.086 0.000 2.621 263 S HA 0.865 5.335 4.470 0.000 0.000 0.302 263 S C -0.351 174.282 174.600 0.055 0.000 1.093 263 S CA -0.411 57.730 58.200 -0.098 0.000 1.017 263 S CB 1.759 64.743 63.200 -0.360 0.000 1.077 263 S HN 0.868 nan 8.310 nan 0.000 0.517 264 A N 1.460 124.370 122.820 0.150 0.000 2.267 264 A HA 0.733 5.053 4.320 0.000 0.000 0.315 264 A C 0.322 178.043 177.584 0.228 0.000 1.297 264 A CA -0.593 51.439 52.037 -0.007 0.000 0.865 264 A CB 0.130 18.969 19.000 -0.269 0.000 1.165 264 A HN 0.877 nan 8.150 nan 0.000 0.513 265 G N 0.987 110.020 108.800 0.388 0.000 2.461 265 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 265 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 265 G C -0.629 174.289 174.900 0.029 0.000 1.170 265 G CA -0.636 44.655 45.100 0.317 0.000 0.935 265 G HN 0.663 nan 8.290 nan 0.000 0.492 266 I N 1.062 121.649 120.570 0.028 0.000 2.465 266 I HA 0.167 4.337 4.170 0.000 0.000 0.291 266 I C -0.386 175.722 176.117 -0.015 0.000 1.014 266 I CA -1.012 60.284 61.300 -0.006 0.000 1.093 266 I CB 2.011 40.043 38.000 0.054 0.000 1.267 266 I HN 0.314 nan 8.210 nan 0.000 0.431 267 N N 3.817 122.504 118.700 -0.022 0.000 2.412 267 N HA 0.061 4.801 4.740 0.000 0.000 0.258 267 N C 0.832 176.336 175.510 -0.010 0.000 1.236 267 N CA 0.460 53.524 53.050 0.024 0.000 0.882 267 N CB 1.522 40.005 38.487 -0.007 0.000 1.066 267 N HN 0.795 nan 8.380 nan 0.000 0.465 268 A N 4.122 126.931 122.820 -0.017 0.000 1.859 268 A HA -0.109 4.211 4.320 0.000 0.000 0.217 268 A C 1.201 178.763 177.584 -0.036 0.000 1.198 268 A CA 2.000 54.021 52.037 -0.027 0.000 0.629 268 A CB -0.866 18.110 19.000 -0.041 0.000 0.830 268 A HN 0.745 nan 8.150 nan 0.000 0.446 269 A N -0.173 122.612 122.820 -0.059 0.000 3.260 269 A HA 0.533 4.853 4.320 0.000 0.000 0.268 269 A C 0.504 178.051 177.584 -0.061 0.000 1.491 269 A CA 0.377 52.380 52.037 -0.057 0.000 1.181 269 A CB -0.704 18.254 19.000 -0.069 0.000 1.137 269 A HN 0.405 nan 8.150 nan 0.000 0.642 270 S N 1.214 116.885 115.700 -0.049 0.000 2.537 270 S HA 0.441 4.911 4.470 0.000 0.000 0.275 270 S C -0.707 173.872 174.600 -0.035 0.000 1.272 270 S CA -1.301 56.869 58.200 -0.050 0.000 1.050 270 S CB 0.803 63.976 63.200 -0.046 0.000 0.961 270 S HN 0.428 nan 8.310 nan 0.000 0.496 271 P HA -0.059 nan 4.420 nan 0.000 0.216 271 P C -0.285 177.007 177.300 -0.012 0.000 1.153 271 P CA 0.918 64.004 63.100 -0.024 0.000 0.848 271 P CB -0.100 31.584 31.700 -0.026 0.000 0.787 272 N N 0.928 119.621 118.700 -0.012 0.000 2.968 272 N HA 0.079 4.819 4.740 0.000 0.000 0.271 272 N C 0.889 176.404 175.510 0.010 0.000 1.174 272 N CA 0.064 53.116 53.050 0.003 0.000 1.096 272 N CB 0.732 39.221 38.487 0.003 0.000 1.403 272 N HN 0.257 nan 8.380 nan 0.000 0.522 273 K N 1.322 121.731 120.400 0.015 0.000 1.980 273 K HA -0.056 4.264 4.320 0.000 0.000 0.208 273 K C 1.423 178.048 176.600 0.040 0.000 1.043 273 K CA 1.094 57.395 56.287 0.023 0.000 0.938 273 K CB 0.230 32.742 32.500 0.020 0.000 0.724 273 K HN 0.330 nan 8.250 nan 0.000 0.438 274 E N 0.831 121.057 120.200 0.043 0.000 2.150 274 E HA -0.122 4.228 4.350 0.000 0.000 0.193 274 E C 2.017 178.664 176.600 0.077 0.000 0.985 274 E CA 0.637 57.070 56.400 0.056 0.000 0.814 274 E CB 0.040 29.771 29.700 0.051 0.000 0.752 274 E HN 0.165 nan 8.360 nan 0.000 0.466 275 L N 0.360 121.633 121.223 0.084 0.000 2.083 275 L HA -0.196 4.145 4.340 0.000 0.000 0.209 275 L C 2.416 179.350 176.870 0.106 0.000 1.083 275 L CA 0.973 55.893 54.840 0.134 0.000 0.752 275 L CB -0.301 41.834 42.059 0.125 0.000 0.899 275 L HN 0.165 nan 8.230 nan 0.000 0.433 276 A N 0.041 122.891 122.820 0.050 0.000 1.841 276 A HA -0.250 4.070 4.320 0.000 0.000 0.214 276 A C 2.344 179.945 177.584 0.029 0.000 1.195 276 A CA 1.845 53.893 52.037 0.019 0.000 0.611 276 A CB -0.584 18.422 19.000 0.009 0.000 0.835 276 A HN 0.317 nan 8.150 nan 0.000 0.443 277 K N 0.123 120.551 120.400 0.047 0.000 2.071 277 K HA -0.336 3.985 4.320 0.000 0.000 0.217 277 K C 1.974 178.539 176.600 -0.058 0.000 1.054 277 K CA 2.456 58.751 56.287 0.014 0.000 0.937 277 K CB -0.306 32.238 32.500 0.073 0.000 0.719 277 K HN 0.551 nan 8.250 nan 0.000 0.454 278 E N -0.151 120.072 120.200 0.038 0.000 2.070 278 E HA -0.238 4.112 4.350 0.000 0.000 0.197 278 E C 1.895 178.551 176.600 0.093 0.000 1.004 278 E CA 1.797 58.266 56.400 0.114 0.000 0.805 278 E CB -0.469 29.375 29.700 0.239 0.000 0.744 278 E HN 0.446 nan 8.360 nan 0.000 0.451 279 F N 0.741 120.535 119.950 -0.261 0.000 2.084 279 F HA -0.084 4.443 4.527 0.000 0.000 0.296 279 F C 1.802 177.469 175.800 -0.221 0.000 1.111 279 F CA 1.598 59.259 58.000 -0.565 0.000 1.224 279 F CB -0.274 38.233 39.000 -0.822 0.000 0.991 279 F HN 0.042 nan 8.300 nan 0.000 0.471 280 L N 0.033 121.122 121.223 -0.223 0.000 1.976 280 L HA -0.196 4.144 4.340 0.000 0.000 0.209 280 L C 2.468 179.148 176.870 -0.315 0.000 1.071 280 L CA 1.856 56.492 54.840 -0.341 0.000 0.746 280 L CB -1.016 40.748 42.059 -0.493 0.000 0.890 280 L HN 0.137 nan 8.230 nan 0.000 0.432 281 E N 0.165 120.141 120.200 -0.372 0.000 2.110 281 E HA -0.173 4.177 4.350 0.000 0.000 0.193 281 E C 1.397 178.035 176.600 0.063 0.000 0.988 281 E CA 1.186 57.415 56.400 -0.286 0.000 0.804 281 E CB -0.037 29.328 29.700 -0.558 0.000 0.745 281 E HN 0.485 nan 8.360 nan 0.000 0.458 282 N N -1.434 117.284 118.700 0.030 0.000 2.220 282 N HA 0.054 4.794 4.740 0.000 0.000 0.195 282 N C 0.423 175.834 175.510 -0.166 0.000 1.123 282 N CA 0.420 53.487 53.050 0.027 0.000 0.874 282 N CB 0.472 39.032 38.487 0.123 0.000 0.995 282 N HN 0.170 nan 8.380 nan 0.000 0.498 283 Y N -0.791 119.374 120.300 -0.225 0.000 2.784 283 Y HA 0.281 4.831 4.550 0.000 0.000 0.267 283 Y C 1.638 177.294 175.900 -0.407 0.000 1.117 283 Y CA -0.256 57.660 58.100 -0.307 0.000 1.231 283 Y CB 0.009 38.234 38.460 -0.392 0.000 1.441 283 Y HN -0.114 nan 8.280 nan 0.000 0.469 284 L N 0.085 121.049 121.223 -0.432 0.000 2.071 284 L HA 0.134 4.474 4.340 0.000 0.000 0.201 284 L C 0.732 177.513 176.870 -0.148 0.000 1.076 284 L CA 1.611 56.269 54.840 -0.304 0.000 0.755 284 L CB -0.429 41.462 42.059 -0.282 0.000 0.915 284 L HN 0.070 nan 8.230 nan 0.000 0.445 285 L N 1.754 122.929 121.223 -0.079 0.000 2.511 285 L HA 0.168 4.508 4.340 0.000 0.000 0.239 285 L C -0.410 176.441 176.870 -0.031 0.000 1.400 285 L CA -0.013 54.829 54.840 0.004 0.000 1.226 285 L CB -1.497 40.665 42.059 0.171 0.000 1.475 285 L HN 0.451 nan 8.230 nan 0.000 0.428 286 T N -6.039 108.453 114.554 -0.103 0.000 2.868 286 T HA 0.246 4.596 4.350 0.000 0.000 0.306 286 T C 0.389 174.971 174.700 -0.198 0.000 1.224 286 T CA -0.891 61.136 62.100 -0.121 0.000 1.012 286 T CB 1.794 70.584 68.868 -0.130 0.000 1.221 286 T HN -0.019 nan 8.240 nan 0.000 0.499 287 D N 0.746 121.041 120.400 -0.176 0.000 2.133 287 D HA -0.087 4.553 4.640 0.000 0.000 0.195 287 D C 1.689 177.752 176.300 -0.395 0.000 0.997 287 D CA 1.715 55.541 54.000 -0.291 0.000 0.840 287 D CB -0.045 40.733 40.800 -0.036 0.000 0.947 287 D HN 0.768 nan 8.370 nan 0.000 0.452 288 E N -0.041 120.031 120.200 -0.214 0.000 2.072 288 E HA 0.027 4.377 4.350 0.000 0.000 0.190 288 E C 2.248 178.750 176.600 -0.165 0.000 0.982 288 E CA 1.160 57.466 56.400 -0.156 0.000 0.803 288 E CB -0.628 29.019 29.700 -0.089 0.000 0.755 288 E HN 0.307 nan 8.360 nan 0.000 0.453 289 G N 1.124 109.822 108.800 -0.170 0.000 2.453 289 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 289 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 289 G C 1.550 176.344 174.900 -0.178 0.000 1.201 289 G CA 0.668 45.685 45.100 -0.138 0.000 0.784 289 G HN 0.125 nan 8.290 nan 0.000 0.545 290 L N 0.312 121.369 121.223 -0.277 0.000 2.079 290 L HA -0.113 4.227 4.340 0.000 0.000 0.210 290 L C 2.764 179.448 176.870 -0.311 0.000 1.081 290 L CA 1.676 56.337 54.840 -0.299 0.000 0.752 290 L CB -0.449 41.383 42.059 -0.378 0.000 0.896 290 L HN 0.406 nan 8.230 nan 0.000 0.433 291 E N 0.418 120.336 120.200 -0.470 0.000 2.038 291 E HA -0.265 4.085 4.350 0.000 0.000 0.195 291 E C 2.249 178.819 176.600 -0.050 0.000 1.000 291 E CA 1.396 57.686 56.400 -0.185 0.000 0.803 291 E CB -0.054 29.565 29.700 -0.135 0.000 0.750 291 E HN 0.427 nan 8.360 nan 0.000 0.448 292 A N 0.518 123.299 122.820 -0.065 0.000 1.873 292 A HA -0.221 4.099 4.320 0.000 0.000 0.218 292 A C 2.463 180.032 177.584 -0.024 0.000 1.193 292 A CA 1.952 53.974 52.037 -0.025 0.000 0.629 292 A CB -1.038 17.956 19.000 -0.009 0.000 0.826 292 A HN 0.252 nan 8.150 nan 0.000 0.447 293 V N 0.525 120.415 119.914 -0.039 0.000 2.233 293 V HA -0.311 3.809 4.120 0.000 0.000 0.247 293 V C 2.431 178.510 176.094 -0.024 0.000 1.050 293 V CA 2.512 64.785 62.300 -0.045 0.000 1.010 293 V CB -1.156 30.626 31.823 -0.069 0.000 0.637 293 V HN 0.732 nan 8.190 nan 0.000 0.444 294 N N 0.034 118.740 118.700 0.010 0.000 2.137 294 N HA -0.191 4.549 4.740 0.000 0.000 0.190 294 N C 1.753 177.291 175.510 0.046 0.000 1.017 294 N CA 1.429 54.515 53.050 0.061 0.000 0.859 294 N CB -0.180 38.411 38.487 0.173 0.000 1.002 294 N HN 0.440 nan 8.380 nan 0.000 0.428 295 K N -0.427 119.994 120.400 0.035 0.000 2.211 295 K HA -0.121 4.199 4.320 0.000 0.000 0.203 295 K C 1.088 177.685 176.600 -0.005 0.000 1.050 295 K CA 1.057 57.358 56.287 0.023 0.000 0.945 295 K CB -0.069 32.443 32.500 0.020 0.000 0.732 295 K HN 0.306 nan 8.250 nan 0.000 0.451 296 D N 0.563 120.945 120.400 -0.030 0.000 2.106 296 D HA 0.005 4.645 4.640 0.000 0.000 0.203 296 D C -0.002 176.261 176.300 -0.062 0.000 0.977 296 D CA 1.215 55.173 54.000 -0.070 0.000 0.844 296 D CB 0.483 41.212 40.800 -0.117 0.000 1.002 296 D HN -0.113 nan 8.370 nan 0.000 0.461 297 K N 0.058 120.430 120.400 -0.047 0.000 2.513 297 K HA 0.303 4.623 4.320 0.000 0.000 0.251 297 K C -2.670 173.931 176.600 0.001 0.000 0.939 297 K CA -1.850 54.424 56.287 -0.023 0.000 0.793 297 K CB 2.755 35.232 32.500 -0.038 0.000 1.241 297 K HN -0.044 nan 8.250 nan 0.000 0.431 298 P HA -0.013 nan 4.420 nan 0.000 0.260 298 P C 0.362 177.677 177.300 0.026 0.000 1.185 298 P CA 0.251 63.383 63.100 0.053 0.000 0.763 298 P CB 0.485 32.240 31.700 0.091 0.000 0.776 299 L N 2.071 123.315 121.223 0.034 0.000 2.478 299 L HA 0.091 4.432 4.340 0.000 0.000 0.223 299 L C 1.619 178.493 176.870 0.007 0.000 1.140 299 L CA 0.856 55.701 54.840 0.009 0.000 0.842 299 L CB -0.874 41.197 42.059 0.020 0.000 0.953 299 L HN 0.678 nan 8.230 nan 0.000 0.452 300 G N 0.235 109.053 108.800 0.030 0.000 2.553 300 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 300 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 300 G C 0.066 174.996 174.900 0.050 0.000 1.277 300 G CA -0.378 44.738 45.100 0.027 0.000 0.910 300 G HN 0.476 nan 8.290 nan 0.000 0.576 301 A N -0.670 122.174 122.820 0.040 0.000 2.483 301 A HA 0.635 4.955 4.320 0.000 0.000 0.238 301 A C 0.960 178.564 177.584 0.034 0.000 1.070 301 A CA 1.018 53.074 52.037 0.032 0.000 0.770 301 A CB 0.147 19.156 19.000 0.014 0.000 1.008 301 A HN 2.389 nan 8.150 nan 0.000 0.497 302 V N -1.432 118.517 119.914 0.058 0.000 2.919 302 V HA 0.793 4.913 4.120 0.000 0.000 0.316 302 V C 0.837 176.984 176.094 0.089 0.000 1.077 302 V CA -0.091 62.257 62.300 0.081 0.000 0.977 302 V CB 1.234 33.157 31.823 0.167 0.000 1.039 302 V HN 1.407 nan 8.190 nan 0.000 0.441 303 A N 2.190 125.042 122.820 0.052 0.000 2.067 303 A HA 0.242 4.562 4.320 0.000 0.000 0.217 303 A C 1.102 178.790 177.584 0.175 0.000 1.156 303 A CA 0.607 52.681 52.037 0.061 0.000 0.683 303 A CB -0.448 18.466 19.000 -0.143 0.000 0.808 303 A HN 1.024 nan 8.150 nan 0.000 0.455 304 L N 1.098 122.386 121.223 0.109 0.000 2.530 304 L HA 0.131 4.471 4.340 0.000 0.000 0.273 304 L C 1.105 178.029 176.870 0.090 0.000 1.141 304 L CA 0.299 55.166 54.840 0.046 0.000 0.905 304 L CB 0.106 42.192 42.059 0.045 0.000 1.202 304 L HN 0.285 nan 8.230 nan 0.000 0.473 305 K N 1.845 122.165 120.400 -0.133 0.000 2.001 305 K HA -0.223 4.097 4.320 0.000 0.000 0.214 305 K C 2.008 178.610 176.600 0.003 0.000 1.050 305 K CA 2.102 58.252 56.287 -0.227 0.000 0.934 305 K CB -0.276 31.955 32.500 -0.448 0.000 0.718 305 K HN 0.928 nan 8.250 nan 0.000 0.443 306 S N 0.650 116.342 115.700 -0.013 0.000 2.390 306 S HA -0.286 4.184 4.470 0.000 0.000 0.234 306 S C 2.049 176.727 174.600 0.130 0.000 1.063 306 S CA 1.830 60.055 58.200 0.043 0.000 1.108 306 S CB -0.859 62.356 63.200 0.025 0.000 0.975 306 S HN 0.363 nan 8.310 nan 0.000 0.442 307 Y N 2.214 122.520 120.300 0.011 0.000 2.475 307 Y HA 0.196 4.746 4.550 0.000 0.000 0.289 307 Y C 2.418 178.353 175.900 0.058 0.000 1.121 307 Y CA 0.875 58.991 58.100 0.026 0.000 1.257 307 Y CB -0.310 38.158 38.460 0.014 0.000 1.026 307 Y HN 0.343 nan 8.280 nan 0.000 0.555 308 E N 0.763 121.038 120.200 0.126 0.000 2.150 308 E HA -0.181 4.170 4.350 0.000 0.000 0.193 308 E C 1.645 178.263 176.600 0.030 0.000 0.985 308 E CA 1.798 58.253 56.400 0.091 0.000 0.814 308 E CB -0.162 29.709 29.700 0.285 0.000 0.752 308 E HN 0.573 nan 8.360 nan 0.000 0.466 309 E N -0.119 120.116 120.200 0.058 0.000 2.208 309 E HA -0.136 4.214 4.350 0.000 0.000 0.193 309 E C 1.809 178.381 176.600 -0.046 0.000 0.988 309 E CA 0.713 57.127 56.400 0.025 0.000 0.828 309 E CB 0.044 29.771 29.700 0.046 0.000 0.763 309 E HN 0.218 nan 8.360 nan 0.000 0.478 310 E N 0.752 120.881 120.200 -0.118 0.000 2.028 310 E HA -0.093 4.257 4.350 0.000 0.000 0.190 310 E C 2.176 178.636 176.600 -0.235 0.000 0.984 310 E CA 0.705 56.992 56.400 -0.189 0.000 0.800 310 E CB -0.074 29.464 29.700 -0.269 0.000 0.758 310 E HN 0.267 nan 8.360 nan 0.000 0.448 311 L N 0.367 121.379 121.223 -0.351 0.000 2.131 311 L HA -0.107 4.233 4.340 0.000 0.000 0.210 311 L C 2.369 179.171 176.870 -0.114 0.000 1.092 311 L CA 1.029 55.721 54.840 -0.246 0.000 0.759 311 L CB -0.479 41.424 42.059 -0.259 0.000 0.903 311 L HN 0.029 nan 8.230 nan 0.000 0.435 312 A N -0.123 122.646 122.820 -0.084 0.000 2.216 312 A HA -0.140 4.180 4.320 0.000 0.000 0.214 312 A C 2.133 179.687 177.584 -0.049 0.000 1.160 312 A CA 0.890 52.901 52.037 -0.044 0.000 0.725 312 A CB -0.383 18.604 19.000 -0.020 0.000 0.784 312 A HN 0.324 nan 8.150 nan 0.000 0.472 313 K N 0.140 120.503 120.400 -0.062 0.000 2.360 313 K HA -0.135 4.185 4.320 0.000 0.000 0.201 313 K C 0.144 176.703 176.600 -0.068 0.000 1.046 313 K CA 0.906 57.157 56.287 -0.059 0.000 0.940 313 K CB -0.027 32.437 32.500 -0.061 0.000 0.748 313 K HN 0.412 nan 8.250 nan 0.000 0.465 314 D N 0.811 121.168 120.400 -0.073 0.000 2.411 314 D HA 0.047 4.687 4.640 0.000 0.000 0.225 314 D C -1.692 174.553 176.300 -0.093 0.000 1.156 314 D CA -2.519 51.426 54.000 -0.091 0.000 0.874 314 D CB 1.302 42.055 40.800 -0.079 0.000 1.034 314 D HN -0.079 nan 8.370 nan 0.000 0.502 315 P HA -0.159 nan 4.420 nan 0.000 0.221 315 P C 1.052 178.296 177.300 -0.093 0.000 1.145 315 P CA 0.829 63.874 63.100 -0.090 0.000 0.795 315 P CB 0.492 32.132 31.700 -0.101 0.000 0.775 316 R N -0.324 120.076 120.500 -0.166 0.000 2.066 316 R HA 0.014 4.354 4.340 0.000 0.000 0.232 316 R C 2.643 178.977 176.300 0.056 0.000 1.131 316 R CA 1.128 57.115 56.100 -0.189 0.000 0.955 316 R CB -0.872 29.037 30.300 -0.652 0.000 0.851 316 R HN 0.216 nan 8.270 nan 0.000 0.432 317 I N 1.007 121.625 120.570 0.080 0.000 2.226 317 I HA -0.247 3.923 4.170 0.000 0.000 0.245 317 I C 2.645 178.803 176.117 0.069 0.000 1.100 317 I CA 1.175 62.568 61.300 0.155 0.000 1.374 317 I CB -0.389 37.670 38.000 0.099 0.000 1.057 317 I HN 0.205 nan 8.210 nan 0.000 0.413 318 A N 0.783 123.613 122.820 0.017 0.000 1.908 318 A HA -0.221 4.099 4.320 0.000 0.000 0.218 318 A C 2.548 180.135 177.584 0.005 0.000 1.181 318 A CA 2.037 54.072 52.037 -0.003 0.000 0.627 318 A CB -0.905 18.084 19.000 -0.018 0.000 0.818 318 A HN 0.436 nan 8.150 nan 0.000 0.445 319 A N -1.431 121.402 122.820 0.021 0.000 1.902 319 A HA -0.092 4.228 4.320 0.000 0.000 0.217 319 A C 2.323 179.934 177.584 0.046 0.000 1.181 319 A CA 2.312 54.366 52.037 0.029 0.000 0.623 319 A CB -1.282 17.743 19.000 0.042 0.000 0.818 319 A HN 0.416 nan 8.150 nan 0.000 0.443 320 T N -0.523 114.087 114.554 0.094 0.000 2.746 320 T HA -0.173 4.177 4.350 0.000 0.000 0.267 320 T C 1.923 176.646 174.700 0.039 0.000 1.039 320 T CA 2.003 64.154 62.100 0.085 0.000 1.142 320 T CB -0.263 68.674 68.868 0.117 0.000 0.866 320 T HN 0.481 nan 8.240 nan 0.000 0.444 321 M N 1.320 120.930 119.600 0.018 0.000 2.175 321 M HA 0.018 4.499 4.480 0.000 0.000 0.264 321 M C 1.964 178.227 176.300 -0.061 0.000 1.063 321 M CA 1.592 56.877 55.300 -0.025 0.000 1.119 321 M CB -0.370 32.182 32.600 -0.081 0.000 1.377 321 M HN 0.247 nan 8.290 nan 0.000 0.415 322 E N -0.117 120.052 120.200 -0.053 0.000 2.007 322 E HA -0.239 4.111 4.350 0.000 0.000 0.194 322 E C 1.756 178.310 176.600 -0.077 0.000 0.999 322 E CA 1.611 57.968 56.400 -0.072 0.000 0.811 322 E CB -0.188 29.483 29.700 -0.048 0.000 0.762 322 E HN 0.561 nan 8.360 nan 0.000 0.450 323 N N 0.451 119.126 118.700 -0.041 0.000 2.132 323 N HA -0.236 4.504 4.740 0.000 0.000 0.191 323 N C 1.652 177.141 175.510 -0.034 0.000 1.015 323 N CA 1.355 54.386 53.050 -0.032 0.000 0.864 323 N CB -0.382 38.102 38.487 -0.005 0.000 1.006 323 N HN 0.281 nan 8.380 nan 0.000 0.430 324 A N 1.266 124.075 122.820 -0.019 0.000 1.855 324 A HA -0.164 4.156 4.320 0.000 0.000 0.215 324 A C 2.175 179.665 177.584 -0.157 0.000 1.191 324 A CA 1.290 53.342 52.037 0.025 0.000 0.613 324 A CB -0.668 18.416 19.000 0.140 0.000 0.829 324 A HN 0.333 nan 8.150 nan 0.000 0.442 325 Q N -0.387 119.186 119.800 -0.379 0.000 2.170 325 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 325 Q C 1.417 177.187 176.000 -0.384 0.000 0.976 325 Q CA 1.553 56.928 55.803 -0.712 0.000 0.858 325 Q CB -0.152 28.255 28.738 -0.551 0.000 0.907 325 Q HN 0.606 nan 8.270 nan 0.000 0.433 326 K N -0.027 120.245 120.400 -0.213 0.000 2.458 326 K HA 0.111 4.431 4.320 0.000 0.000 0.194 326 K C 0.472 177.019 176.600 -0.089 0.000 1.024 326 K CA 0.058 56.268 56.287 -0.129 0.000 1.108 326 K CB 0.694 33.141 32.500 -0.088 0.000 0.846 326 K HN 0.098 nan 8.250 nan 0.000 0.518 327 G N 0.597 109.350 108.800 -0.079 0.000 2.932 327 G HA2 0.218 4.178 3.960 0.000 0.000 0.283 327 G HA3 0.218 4.178 3.960 0.000 0.000 0.283 327 G C -1.462 173.462 174.900 0.040 0.000 1.336 327 G CA -0.474 44.618 45.100 -0.014 0.000 1.056 327 G HN 0.050 nan 8.290 nan 0.000 0.522 328 E N -0.192 120.065 120.200 0.095 0.000 2.134 328 E HA 0.350 4.700 4.350 0.000 0.000 0.278 328 E C -0.056 176.748 176.600 0.339 0.000 0.959 328 E CA -0.484 56.029 56.400 0.189 0.000 0.783 328 E CB 0.910 30.720 29.700 0.184 0.000 1.095 328 E HN 0.268 nan 8.360 nan 0.000 0.399 329 I N 3.859 124.602 120.570 0.289 0.000 2.813 329 I HA -0.071 4.099 4.170 0.000 0.000 0.287 329 I C 0.939 177.333 176.117 0.461 0.000 1.196 329 I CA 0.629 62.119 61.300 0.318 0.000 1.421 329 I CB 0.455 38.537 38.000 0.137 0.000 1.365 329 I HN 0.491 nan 8.210 nan 0.000 0.591 330 M N 7.629 127.538 119.600 0.514 0.000 2.194 330 M HA 0.200 4.680 4.480 0.000 0.000 0.347 330 M C -2.180 174.284 176.300 0.274 0.000 1.439 330 M CA -1.490 53.990 55.300 0.300 0.000 1.131 330 M CB 0.359 33.005 32.600 0.077 0.000 1.733 330 M HN 0.161 nan 8.290 nan 0.000 0.467 331 P HA -0.018 nan 4.420 nan 0.000 0.261 331 P C -0.777 176.475 177.300 -0.080 0.000 1.183 331 P CA 0.063 63.039 63.100 -0.207 0.000 0.761 331 P CB 0.057 31.389 31.700 -0.613 0.000 0.785 332 N N 3.855 122.617 118.700 0.103 0.000 3.250 332 N HA 0.157 4.897 4.740 0.000 0.000 0.307 332 N C -0.165 175.443 175.510 0.163 0.000 1.355 332 N CA -0.401 52.738 53.050 0.149 0.000 1.192 332 N CB -0.731 37.937 38.487 0.301 0.000 1.478 332 N HN 0.370 nan 8.380 nan 0.000 0.543 333 I N -4.742 115.826 120.570 -0.003 0.000 2.608 333 I HA 0.536 4.707 4.170 0.000 0.000 0.295 333 I C -1.956 174.135 176.117 -0.044 0.000 1.049 333 I CA -2.592 58.707 61.300 -0.002 0.000 1.063 333 I CB 2.652 40.544 38.000 -0.181 0.000 1.248 333 I HN -0.271 nan 8.210 nan 0.000 0.424 334 P HA -0.191 nan 4.420 nan 0.000 0.216 334 P C 1.125 178.420 177.300 -0.008 0.000 1.150 334 P CA 1.541 64.646 63.100 0.008 0.000 0.843 334 P CB 0.164 31.877 31.700 0.022 0.000 0.787 335 Q N -1.230 118.523 119.800 -0.079 0.000 2.297 335 Q HA -0.147 4.193 4.340 0.000 0.000 0.208 335 Q C 2.137 178.174 176.000 0.062 0.000 0.981 335 Q CA 1.270 57.037 55.803 -0.060 0.000 0.876 335 Q CB -0.983 27.607 28.738 -0.246 0.000 0.921 335 Q HN 0.159 nan 8.270 nan 0.000 0.446 336 M N -0.031 119.583 119.600 0.022 0.000 2.358 336 M HA -0.110 4.370 4.480 0.000 0.000 0.264 336 M C 1.306 177.601 176.300 -0.007 0.000 1.064 336 M CA 1.411 56.734 55.300 0.040 0.000 1.093 336 M CB -0.163 32.372 32.600 -0.108 0.000 1.401 336 M HN 0.198 nan 8.290 nan 0.000 0.440 337 S N -0.788 114.997 115.700 0.141 0.000 2.522 337 S HA 0.164 4.634 4.470 0.000 0.000 0.227 337 S C 1.963 176.757 174.600 0.323 0.000 0.986 337 S CA 0.565 58.955 58.200 0.317 0.000 0.929 337 S CB -0.716 62.647 63.200 0.271 0.000 0.769 337 S HN 0.540 nan 8.310 nan 0.000 0.529 338 A N 1.294 124.240 122.820 0.211 0.000 1.975 338 A HA 0.219 4.539 4.320 0.000 0.000 0.215 338 A C 1.682 179.369 177.584 0.171 0.000 1.170 338 A CA 0.446 52.601 52.037 0.197 0.000 0.656 338 A CB -0.832 18.246 19.000 0.130 0.000 0.821 338 A HN 0.447 nan 8.150 nan 0.000 0.449 339 F N -0.141 119.747 119.950 -0.105 0.000 2.063 339 F HA -0.285 4.242 4.527 0.000 0.000 0.298 339 F C 1.992 177.632 175.800 -0.266 0.000 1.109 339 F CA 2.184 59.990 58.000 -0.322 0.000 1.212 339 F CB -0.567 38.029 39.000 -0.674 0.000 0.973 339 F HN 0.442 nan 8.300 nan 0.000 0.480 340 W N -1.401 120.088 121.300 0.315 0.000 2.335 340 W HA -0.237 4.423 4.660 0.000 0.000 0.311 340 W C 2.452 178.957 176.519 -0.024 0.000 1.213 340 W CA 1.419 58.846 57.345 0.137 0.000 1.274 340 W CB -1.168 28.306 29.460 0.023 0.000 1.148 340 W HN 0.055 nan 8.180 nan 0.000 0.498 341 Y N 0.087 120.532 120.300 0.243 0.000 2.133 341 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 341 Y C 2.579 178.504 175.900 0.041 0.000 1.134 341 Y CA 1.851 60.027 58.100 0.127 0.000 1.133 341 Y CB -1.148 37.374 38.460 0.104 0.000 0.987 341 Y HN -0.073 nan 8.280 nan 0.000 0.502 342 A N -0.577 122.331 122.820 0.146 0.000 1.908 342 A HA -0.193 4.127 4.320 0.000 0.000 0.218 342 A C 2.255 179.793 177.584 -0.077 0.000 1.181 342 A CA 2.294 54.333 52.037 0.003 0.000 0.627 342 A CB -1.202 17.749 19.000 -0.082 0.000 0.818 342 A HN 0.277 nan 8.150 nan 0.000 0.445 343 V N -0.582 119.225 119.914 -0.178 0.000 2.788 343 V HA -0.115 4.005 4.120 0.000 0.000 0.251 343 V C 2.497 178.586 176.094 -0.008 0.000 1.068 343 V CA 1.758 63.949 62.300 -0.181 0.000 1.090 343 V CB -0.785 30.798 31.823 -0.401 0.000 0.710 343 V HN 0.646 nan 8.190 nan 0.000 0.467 344 R N 0.485 121.011 120.500 0.042 0.000 2.081 344 R HA -0.158 4.182 4.340 0.000 0.000 0.235 344 R C 2.273 178.602 176.300 0.048 0.000 1.131 344 R CA 2.185 58.322 56.100 0.062 0.000 0.960 344 R CB -0.380 29.927 30.300 0.012 0.000 0.856 344 R HN 0.517 nan 8.270 nan 0.000 0.436 345 T N 0.316 114.902 114.554 0.052 0.000 2.896 345 T HA 0.031 4.381 4.350 0.000 0.000 0.263 345 T C 1.821 176.536 174.700 0.026 0.000 1.050 345 T CA 0.921 63.051 62.100 0.049 0.000 1.140 345 T CB -0.198 68.712 68.868 0.070 0.000 0.877 345 T HN 0.415 nan 8.240 nan 0.000 0.457 346 A N 1.321 124.147 122.820 0.010 0.000 1.917 346 A HA -0.098 4.222 4.320 0.000 0.000 0.219 346 A C 2.572 180.160 177.584 0.006 0.000 1.182 346 A CA 1.528 53.562 52.037 -0.004 0.000 0.633 346 A CB -1.209 17.771 19.000 -0.033 0.000 0.819 346 A HN 0.334 nan 8.150 nan 0.000 0.448 347 V N -0.237 119.689 119.914 0.021 0.000 2.233 347 V HA -0.294 3.826 4.120 0.000 0.000 0.247 347 V C 2.435 178.538 176.094 0.015 0.000 1.050 347 V CA 2.347 64.664 62.300 0.029 0.000 1.010 347 V CB -0.687 31.174 31.823 0.063 0.000 0.637 347 V HN 0.556 nan 8.190 nan 0.000 0.444 348 I N 0.533 121.114 120.570 0.018 0.000 2.179 348 I HA -0.210 3.960 4.170 0.000 0.000 0.242 348 I C 2.227 178.346 176.117 0.004 0.000 1.088 348 I CA 1.583 62.888 61.300 0.009 0.000 1.357 348 I CB -0.714 37.295 38.000 0.015 0.000 1.051 348 I HN 0.319 nan 8.210 nan 0.000 0.409 349 N N 0.750 119.454 118.700 0.007 0.000 2.120 349 N HA -0.137 4.603 4.740 0.000 0.000 0.188 349 N C 1.913 177.421 175.510 -0.002 0.000 1.024 349 N CA 1.704 54.756 53.050 0.004 0.000 0.852 349 N CB -0.581 37.910 38.487 0.006 0.000 1.003 349 N HN 0.418 nan 8.380 nan 0.000 0.424 350 A N 0.635 123.453 122.820 -0.004 0.000 1.930 350 A HA 0.140 4.460 4.320 0.000 0.000 0.217 350 A C 2.307 179.882 177.584 -0.014 0.000 1.175 350 A CA 1.702 53.734 52.037 -0.008 0.000 0.627 350 A CB -0.720 18.274 19.000 -0.009 0.000 0.815 350 A HN 0.318 nan 8.150 nan 0.000 0.443 351 A N 0.419 123.230 122.820 -0.016 0.000 1.832 351 A HA -0.069 4.251 4.320 0.000 0.000 0.214 351 A C 2.471 180.041 177.584 -0.024 0.000 1.200 351 A CA 2.300 54.322 52.037 -0.025 0.000 0.610 351 A CB -1.147 17.837 19.000 -0.027 0.000 0.842 351 A HN 1.041 nan 8.150 nan 0.000 0.444 352 S N -1.523 114.166 115.700 -0.018 0.000 2.547 352 S HA 0.317 4.787 4.470 0.000 0.000 0.235 352 S C 1.393 175.984 174.600 -0.014 0.000 0.980 352 S CA 1.222 59.412 58.200 -0.017 0.000 0.941 352 S CB -0.427 62.766 63.200 -0.012 0.000 0.763 352 S HN 2.099 nan 8.310 nan 0.000 0.532 353 G N 1.389 110.181 108.800 -0.013 0.000 2.141 353 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 353 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 353 G C 0.674 175.570 174.900 -0.007 0.000 0.984 353 G CA 0.262 45.355 45.100 -0.011 0.000 0.660 353 G HN 0.533 nan 8.290 nan 0.000 0.525 354 R N -0.356 120.142 120.500 -0.005 0.000 2.189 354 R HA 0.136 4.476 4.340 0.000 0.000 0.218 354 R C 1.036 177.335 176.300 -0.002 0.000 1.074 354 R CA 1.337 57.435 56.100 -0.002 0.000 0.991 354 R CB 0.037 30.337 30.300 0.000 0.000 0.883 354 R HN 0.588 nan 8.270 nan 0.000 0.457 355 Q N -0.786 119.013 119.800 -0.002 0.000 2.495 355 Q HA 0.199 4.540 4.340 0.000 0.000 0.287 355 Q C -0.861 175.137 176.000 -0.003 0.000 1.078 355 Q CA -0.720 55.082 55.803 -0.002 0.000 0.793 355 Q CB 2.381 31.119 28.738 -0.002 0.000 1.459 355 Q HN 0.129 nan 8.270 nan 0.000 0.422 356 T N -2.828 111.724 114.554 -0.003 0.000 2.847 356 T HA 0.245 4.595 4.350 0.000 0.000 0.279 356 T C 1.222 175.920 174.700 -0.003 0.000 0.984 356 T CA -0.650 61.448 62.100 -0.002 0.000 0.988 356 T CB 0.644 69.512 68.868 0.000 0.000 1.040 356 T HN 0.295 nan 8.240 nan 0.000 0.528 357 V N 1.085 120.997 119.914 -0.002 0.000 2.343 357 V HA -0.131 3.989 4.120 0.000 0.000 0.247 357 V C 2.575 178.667 176.094 -0.004 0.000 1.051 357 V CA 1.981 64.279 62.300 -0.003 0.000 1.036 357 V CB -0.794 31.029 31.823 0.000 0.000 0.654 357 V HN 0.881 nan 8.190 nan 0.000 0.451 358 D N 0.285 120.684 120.400 -0.001 0.000 2.097 358 D HA -0.193 4.448 4.640 0.000 0.000 0.195 358 D C 2.230 178.527 176.300 -0.005 0.000 0.989 358 D CA 1.847 55.846 54.000 -0.002 0.000 0.827 358 D CB -0.152 40.649 40.800 0.002 0.000 0.966 358 D HN 0.787 nan 8.370 nan 0.000 0.456 359 E N 0.795 120.993 120.200 -0.004 0.000 2.216 359 E HA 0.008 4.358 4.350 0.000 0.000 0.192 359 E C 2.018 178.614 176.600 -0.008 0.000 0.988 359 E CA 0.844 57.241 56.400 -0.004 0.000 0.834 359 E CB -0.085 29.614 29.700 -0.002 0.000 0.772 359 E HN 0.105 nan 8.360 nan 0.000 0.479 360 A N 1.656 124.471 122.820 -0.009 0.000 1.969 360 A HA -0.029 4.291 4.320 0.000 0.000 0.218 360 A C 2.206 179.776 177.584 -0.023 0.000 1.169 360 A CA 0.879 52.908 52.037 -0.012 0.000 0.635 360 A CB -0.475 18.520 19.000 -0.010 0.000 0.810 360 A HN 0.287 nan 8.150 nan 0.000 0.445 361 L N -1.433 119.775 121.223 -0.024 0.000 2.446 361 L HA 0.028 4.368 4.340 0.000 0.000 0.219 361 L C 2.385 179.233 176.870 -0.037 0.000 1.116 361 L CA 0.887 55.705 54.840 -0.036 0.000 0.844 361 L CB -0.123 41.919 42.059 -0.028 0.000 0.970 361 L HN 0.396 nan 8.230 nan 0.000 0.457 362 K N 0.011 120.397 120.400 -0.023 0.000 2.167 362 K HA -0.130 4.190 4.320 0.000 0.000 0.203 362 K C 1.473 178.062 176.600 -0.017 0.000 1.052 362 K CA 1.044 57.321 56.287 -0.017 0.000 0.956 362 K CB 0.232 32.727 32.500 -0.008 0.000 0.735 362 K HN 0.176 nan 8.250 nan 0.000 0.451 363 D N 0.358 120.747 120.400 -0.018 0.000 2.183 363 D HA -0.071 4.569 4.640 0.000 0.000 0.203 363 D C 1.703 177.987 176.300 -0.027 0.000 0.969 363 D CA 1.004 54.995 54.000 -0.014 0.000 0.842 363 D CB 0.040 40.835 40.800 -0.008 0.000 0.957 363 D HN 0.299 nan 8.370 nan 0.000 0.484 364 A N 1.367 124.155 122.820 -0.052 0.000 1.845 364 A HA -0.279 4.041 4.320 0.000 0.000 0.215 364 A C 2.196 179.733 177.584 -0.080 0.000 1.195 364 A CA 2.373 54.352 52.037 -0.096 0.000 0.616 364 A CB -0.990 17.916 19.000 -0.158 0.000 0.832 364 A HN 0.260 nan 8.150 nan 0.000 0.443 365 Q N -0.348 119.413 119.800 -0.065 0.000 2.103 365 Q HA -0.249 4.091 4.340 0.000 0.000 0.213 365 Q C 1.815 177.812 176.000 -0.006 0.000 1.008 365 Q CA 3.359 59.139 55.803 -0.039 0.000 0.879 365 Q CB -1.082 27.641 28.738 -0.026 0.000 0.946 365 Q HN 0.537 nan 8.270 nan 0.000 0.413 366 T N 0.019 114.572 114.554 -0.001 0.000 2.698 366 T HA -0.079 4.271 4.350 0.000 0.000 0.260 366 T C 1.739 176.453 174.700 0.025 0.000 1.044 366 T CA 1.167 63.276 62.100 0.015 0.000 1.149 366 T CB -0.352 68.522 68.868 0.012 0.000 0.864 366 T HN 0.331 nan 8.240 nan 0.000 0.419 367 R N 0.460 120.969 120.500 0.015 0.000 2.127 367 R HA -0.041 4.299 4.340 0.000 0.000 0.238 367 R C 2.344 178.674 176.300 0.050 0.000 1.134 367 R CA 1.082 57.197 56.100 0.026 0.000 0.975 367 R CB -0.479 29.831 30.300 0.017 0.000 0.865 367 R HN 0.422 nan 8.270 nan 0.000 0.447 368 I N 0.036 120.638 120.570 0.052 0.000 2.090 368 I HA -0.196 3.974 4.170 0.000 0.000 0.236 368 I C 0.894 177.111 176.117 0.167 0.000 1.064 368 I CA 1.479 62.854 61.300 0.125 0.000 1.324 368 I CB -0.369 37.681 38.000 0.083 0.000 1.044 368 I HN 0.206 nan 8.210 nan 0.000 0.399 369 T N -0.036 114.599 114.554 0.136 0.000 2.733 369 T HA 0.734 5.084 4.350 0.000 0.000 0.294 369 T C -0.318 174.434 174.700 0.088 0.000 0.956 369 T CA -0.777 61.407 62.100 0.141 0.000 0.987 369 T CB 1.671 70.623 68.868 0.139 0.000 0.920 369 T HN 0.261 nan 8.240 nan 0.000 0.470 370 A N 3.133 125.998 122.820 0.075 0.000 3.184 370 A HA 1.022 5.342 4.320 0.000 0.000 0.206 370 A C 1.118 178.736 177.584 0.057 0.000 1.262 370 A CA -0.465 51.619 52.037 0.078 0.000 0.891 370 A CB 0.141 19.177 19.000 0.060 0.000 1.526 370 A HN 1.102 nan 8.150 nan 0.000 0.508 371 A N -0.447 122.397 122.820 0.039 0.000 3.707 371 A HA 0.253 4.573 4.320 0.000 0.000 0.150 371 A C 1.614 179.213 177.584 0.025 0.000 1.404 371 A CA 0.970 53.025 52.037 0.029 0.000 0.977 371 A CB -0.583 18.428 19.000 0.018 0.000 1.174 371 A HN 0.702 nan 8.150 nan 0.000 0.547 372 R N -0.319 120.192 120.500 0.019 0.000 2.325 372 R HA 0.079 4.420 4.340 0.000 0.000 0.214 372 R C -0.561 175.747 176.300 0.013 0.000 0.961 372 R CA 0.757 56.866 56.100 0.015 0.000 1.086 372 R CB -0.814 29.494 30.300 0.014 0.000 1.037 372 R HN 0.737 nan 8.270 nan 0.000 0.493 373 D N -1.819 118.589 120.400 0.014 0.000 3.347 373 D HA -0.275 4.365 4.640 0.000 0.000 0.234 373 D C 0.947 177.251 176.300 0.006 0.000 1.753 373 D CA 2.138 56.144 54.000 0.009 0.000 1.103 373 D CB -1.060 39.745 40.800 0.008 0.000 0.762 373 D HN 0.339 nan 8.370 nan 0.000 0.910 374 G N -1.489 107.313 108.800 0.003 0.000 4.492 374 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 374 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 374 G C 0.798 175.697 174.900 -0.001 0.000 1.702 374 G CA 0.996 46.097 45.100 0.001 0.000 1.266 374 G HN 1.135 nan 8.290 nan 0.000 0.643 375 L N 1.465 122.688 121.223 0.000 0.000 2.307 375 L HA 0.488 4.828 4.340 0.000 0.000 0.211 375 L C 2.554 179.424 176.870 -0.000 0.000 1.099 375 L CA 2.364 57.203 54.840 -0.000 0.000 0.816 375 L CB -0.485 41.575 42.059 0.002 0.000 0.952 375 L HN 0.508 nan 8.230 nan 0.000 0.455 376 R N -0.144 120.358 120.500 0.002 0.000 2.073 376 R HA -0.128 4.212 4.340 0.000 0.000 0.234 376 R C 2.213 178.511 176.300 -0.003 0.000 1.134 376 R CA 1.351 57.453 56.100 0.002 0.000 0.952 376 R CB -0.461 29.843 30.300 0.006 0.000 0.850 376 R HN 0.532 nan 8.270 nan 0.000 0.433 377 A N 0.734 123.551 122.820 -0.006 0.000 1.903 377 A HA -0.136 4.184 4.320 0.000 0.000 0.219 377 A C 1.459 179.032 177.584 -0.018 0.000 1.191 377 A CA 1.462 53.491 52.037 -0.014 0.000 0.638 377 A CB -0.700 18.293 19.000 -0.013 0.000 0.823 377 A HN 0.176 nan 8.150 nan 0.000 0.451 381 A N 1.619 124.420 122.820 -0.033 0.000 1.873 381 A HA -0.079 4.241 4.320 0.000 0.000 0.215 381 A C 2.000 179.557 177.584 -0.044 0.000 1.186 381 A CA 1.423 53.435 52.037 -0.041 0.000 0.616 381 A CB -0.386 18.590 19.000 -0.041 0.000 0.823 381 A HN 0.049 nan 8.150 nan 0.000 0.442 382 R N -0.387 120.089 120.500 -0.040 0.000 2.119 382 R HA -0.178 4.162 4.340 0.000 0.000 0.246 382 R C 1.708 177.977 176.300 -0.051 0.000 1.146 382 R CA 1.798 57.863 56.100 -0.059 0.000 0.962 382 R CB -0.252 30.032 30.300 -0.027 0.000 0.863 382 R HN 0.547 nan 8.270 nan 0.000 0.442 383 N N -0.299 118.411 118.700 0.017 0.000 2.251 383 N HA -0.086 4.654 4.740 0.000 0.000 0.181 383 N C 1.827 177.373 175.510 0.059 0.000 1.019 383 N CA 0.635 53.736 53.050 0.085 0.000 0.862 383 N CB -0.368 38.163 38.487 0.074 0.000 0.992 383 N HN -0.025 nan 8.380 nan 0.000 0.429 384 V N 1.776 121.696 119.914 0.011 0.000 2.250 384 V HA -0.290 3.831 4.120 0.000 0.000 0.250 384 V C 2.602 178.696 176.094 -0.000 0.000 1.060 384 V CA 2.512 64.813 62.300 0.002 0.000 1.030 384 V CB -1.090 30.715 31.823 -0.030 0.000 0.643 384 V HN 0.566 nan 8.190 nan 0.000 0.445 385 T N -3.344 111.183 114.554 -0.044 0.000 2.962 385 T HA -0.230 4.121 4.350 0.000 0.000 0.270 385 T C 1.737 176.393 174.700 -0.072 0.000 1.088 385 T CA 1.426 63.483 62.100 -0.071 0.000 1.127 385 T CB -0.504 68.294 68.868 -0.116 0.000 0.883 385 T HN 0.594 nan 8.240 nan 0.000 0.493 386 H N 0.480 119.552 119.070 0.003 0.000 2.357 386 H HA 0.106 4.662 4.556 0.000 0.000 0.301 386 H C 2.235 177.568 175.328 0.008 0.000 1.082 386 H CA 1.557 57.608 56.048 0.005 0.000 1.342 386 H CB -0.460 29.304 29.762 0.004 0.000 1.389 386 H HN 0.352 nan 8.280 nan 0.000 0.511 387 L N 0.562 121.862 121.223 0.129 0.000 1.994 387 L HA -0.144 4.196 4.340 0.000 0.000 0.208 387 L C 2.498 179.402 176.870 0.056 0.000 1.071 387 L CA 1.134 56.020 54.840 0.077 0.000 0.745 387 L CB -0.749 41.347 42.059 0.062 0.000 0.892 387 L HN 0.107 nan 8.230 nan 0.000 0.431 388 L N -0.403 120.845 121.223 0.041 0.000 2.051 388 L HA -0.331 4.009 4.340 0.000 0.000 0.214 388 L C 2.563 179.453 176.870 0.034 0.000 1.076 388 L CA 2.164 57.022 54.840 0.031 0.000 0.758 388 L CB -0.578 41.489 42.059 0.014 0.000 0.890 388 L HN 0.486 nan 8.230 nan 0.000 0.433 389 Q N -1.449 118.375 119.800 0.041 0.000 2.050 389 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 389 Q C 2.212 178.242 176.000 0.050 0.000 0.980 389 Q CA 1.953 57.785 55.803 0.047 0.000 0.840 389 Q CB -0.093 28.684 28.738 0.065 0.000 0.898 389 Q HN 0.579 nan 8.270 nan 0.000 0.424 390 Q N 0.213 120.047 119.800 0.056 0.000 2.152 390 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 390 Q C 1.668 177.688 176.000 0.033 0.000 0.985 390 Q CA 1.572 57.401 55.803 0.043 0.000 0.863 390 Q CB -0.129 28.633 28.738 0.040 0.000 0.904 390 Q HN 0.562 nan 8.270 nan 0.000 0.422 391 E N 0.370 120.590 120.200 0.033 0.000 2.060 391 E HA -0.001 4.349 4.350 0.000 0.000 0.189 391 E C 2.241 178.858 176.600 0.028 0.000 0.974 391 E CA 0.199 56.614 56.400 0.026 0.000 0.808 391 E CB -0.004 29.712 29.700 0.027 0.000 0.768 391 E HN 0.219 nan 8.360 nan 0.000 0.453 392 L N 1.134 122.378 121.223 0.035 0.000 2.187 392 L HA -0.196 4.144 4.340 0.000 0.000 0.213 392 L C 2.427 179.325 176.870 0.048 0.000 1.100 392 L CA 1.057 55.924 54.840 0.044 0.000 0.765 392 L CB -0.708 41.377 42.059 0.043 0.000 0.904 392 L HN 0.222 nan 8.230 nan 0.000 0.437 393 T N -1.030 113.548 114.554 0.040 0.000 2.668 393 T HA -0.217 4.133 4.350 0.000 0.000 0.262 393 T C 1.724 176.444 174.700 0.033 0.000 1.045 393 T CA 1.520 63.643 62.100 0.038 0.000 1.152 393 T CB -0.148 68.740 68.868 0.033 0.000 0.864 393 T HN 0.253 nan 8.240 nan 0.000 0.419 394 E N 1.849 122.062 120.200 0.022 0.000 2.049 394 E HA -0.150 4.200 4.350 0.000 0.000 0.198 394 E C 2.263 178.861 176.600 -0.003 0.000 1.007 394 E CA 1.754 58.159 56.400 0.007 0.000 0.809 394 E CB -0.771 28.929 29.700 0.000 0.000 0.749 394 E HN 0.409 nan 8.360 nan 0.000 0.450 395 A N 0.529 123.348 122.820 -0.003 0.000 1.917 395 A HA -0.320 4.000 4.320 0.000 0.000 0.219 395 A C 2.298 179.913 177.584 0.051 0.000 1.182 395 A CA 2.129 54.149 52.037 -0.027 0.000 0.633 395 A CB -0.888 18.116 19.000 0.008 0.000 0.819 395 A HN 0.517 nan 8.150 nan 0.000 0.448 396 Q N 0.197 120.061 119.800 0.107 0.000 2.061 396 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 396 Q C 2.019 178.095 176.000 0.127 0.000 0.984 396 Q CA 2.179 58.075 55.803 0.154 0.000 0.846 396 Q CB -0.189 28.610 28.738 0.101 0.000 0.902 396 Q HN 0.833 nan 8.270 nan 0.000 0.421 397 K N -1.299 119.141 120.400 0.067 0.000 2.296 397 K HA 0.035 4.355 4.320 0.000 0.000 0.200 397 K C 1.916 178.539 176.600 0.038 0.000 1.048 397 K CA 0.977 57.296 56.287 0.053 0.000 0.966 397 K CB -0.233 32.287 32.500 0.033 0.000 0.754 397 K HN 0.212 nan 8.250 nan 0.000 0.466 398 G N 1.705 110.504 108.800 -0.000 0.000 2.480 398 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 398 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 398 G C 1.094 175.974 174.900 -0.034 0.000 1.200 398 G CA 0.683 45.745 45.100 -0.064 0.000 0.782 398 G HN 0.191 nan 8.290 nan 0.000 0.554 399 F N 1.114 121.067 119.950 0.005 0.000 2.095 399 F HA -0.073 4.454 4.527 0.000 0.000 0.298 399 F C 3.137 178.940 175.800 0.004 0.000 1.104 399 F CA 1.673 59.675 58.000 0.004 0.000 1.232 399 F CB -0.634 38.368 39.000 0.004 0.000 0.987 399 F HN 0.185 nan 8.300 nan 0.000 0.475 400 Q N -0.616 119.308 119.800 0.207 0.000 2.181 400 Q HA -0.224 4.116 4.340 0.000 0.000 0.205 400 Q C 1.891 177.939 176.000 0.080 0.000 0.980 400 Q CA 1.505 57.377 55.803 0.115 0.000 0.862 400 Q CB -0.253 28.534 28.738 0.082 0.000 0.905 400 Q HN 0.364 nan 8.270 nan 0.000 0.429 401 D N -0.272 120.168 120.400 0.067 0.000 2.091 401 D HA -0.104 4.536 4.640 0.000 0.000 0.199 401 D C 1.916 178.244 176.300 0.047 0.000 0.980 401 D CA 0.736 54.762 54.000 0.043 0.000 0.831 401 D CB 0.091 40.905 40.800 0.024 0.000 0.987 401 D HN -0.003 nan 8.370 nan 0.000 0.460 402 V N 1.157 121.104 119.914 0.055 0.000 2.282 402 V HA -0.242 3.878 4.120 0.000 0.000 0.249 402 V C 2.516 178.653 176.094 0.073 0.000 1.057 402 V CA 2.100 64.436 62.300 0.060 0.000 1.032 402 V CB -0.471 31.395 31.823 0.072 0.000 0.645 402 V HN 0.286 nan 8.190 nan 0.000 0.447 403 E N -0.305 119.953 120.200 0.097 0.000 2.085 403 E HA -0.258 4.092 4.350 0.000 0.000 0.194 403 E C 2.237 178.863 176.600 0.044 0.000 0.994 403 E CA 1.475 57.918 56.400 0.070 0.000 0.801 403 E CB -0.247 29.495 29.700 0.070 0.000 0.743 403 E HN 0.603 nan 8.360 nan 0.000 0.453 404 A N 1.213 124.060 122.820 0.046 0.000 1.877 404 A HA -0.271 4.049 4.320 0.000 0.000 0.216 404 A C 2.129 179.737 177.584 0.041 0.000 1.186 404 A CA 1.915 53.976 52.037 0.039 0.000 0.620 404 A CB -0.689 18.334 19.000 0.038 0.000 0.822 404 A HN 0.501 nan 8.150 nan 0.000 0.443 405 Q N -0.814 119.009 119.800 0.039 0.000 2.123 405 Q HA 0.099 4.439 4.340 0.000 0.000 0.199 405 Q C 2.095 178.117 176.000 0.037 0.000 0.966 405 Q CA 1.232 57.057 55.803 0.037 0.000 0.845 405 Q CB -0.548 28.208 28.738 0.030 0.000 0.907 405 Q HN 0.474 nan 8.270 nan 0.000 0.439 406 A N 1.892 124.734 122.820 0.036 0.000 1.978 406 A HA -0.069 4.251 4.320 0.000 0.000 0.220 406 A C 2.434 180.029 177.584 0.019 0.000 1.170 406 A CA 1.684 53.739 52.037 0.029 0.000 0.636 406 A CB -0.884 18.136 19.000 0.033 0.000 0.810 406 A HN 0.541 nan 8.150 nan 0.000 0.448 407 A N -1.214 121.616 122.820 0.016 0.000 2.019 407 A HA -0.051 4.269 4.320 0.000 0.000 0.219 407 A C 2.186 179.783 177.584 0.020 0.000 1.164 407 A CA 2.166 54.197 52.037 -0.010 0.000 0.644 407 A CB -0.833 18.161 19.000 -0.010 0.000 0.805 407 A HN 0.442 nan 8.150 nan 0.000 0.449 408 T N -0.618 113.979 114.554 0.072 0.000 3.009 408 T HA 0.251 4.601 4.350 0.000 0.000 0.258 408 T C 2.162 176.924 174.700 0.103 0.000 1.063 408 T CA 0.822 63.001 62.100 0.131 0.000 1.139 408 T CB -0.105 68.821 68.868 0.097 0.000 0.890 408 T HN 0.526 nan 8.240 nan 0.000 0.471 409 A N 2.066 124.922 122.820 0.060 0.000 1.969 409 A HA -0.064 4.256 4.320 0.000 0.000 0.218 409 A C 2.154 179.765 177.584 0.046 0.000 1.169 409 A CA 1.392 53.458 52.037 0.048 0.000 0.635 409 A CB -0.655 18.365 19.000 0.032 0.000 0.810 409 A HN 0.381 nan 8.150 nan 0.000 0.445 410 N N -0.963 117.751 118.700 0.025 0.000 2.309 410 N HA -0.108 4.632 4.740 0.000 0.000 0.182 410 N C 1.421 176.937 175.510 0.011 0.000 1.018 410 N CA 1.278 54.327 53.050 -0.002 0.000 0.876 410 N CB -0.446 38.015 38.487 -0.045 0.000 0.972 410 N HN 0.754 nan 8.380 nan 0.000 0.434 411 H N -1.069 118.005 119.070 0.007 0.000 2.253 411 H HA -0.084 4.472 4.556 0.000 0.000 0.296 411 H C 1.624 176.955 175.328 0.005 0.000 1.074 411 H CA 2.142 58.193 56.048 0.005 0.000 1.263 411 H CB -0.090 29.675 29.762 0.006 0.000 1.363 411 H HN 0.157 nan 8.280 nan 0.000 0.489 412 T N 0.758 115.406 114.554 0.157 0.000 2.624 412 T HA -0.165 4.185 4.350 0.000 0.000 0.268 412 T C 1.189 175.924 174.700 0.058 0.000 1.041 412 T CA 1.149 63.296 62.100 0.079 0.000 1.159 412 T CB -0.467 68.433 68.868 0.054 0.000 0.863 412 T HN -0.007 nan 8.240 nan 0.000 0.434 419 S N 0.600 116.307 115.700 0.012 0.000 2.374 419 S HA -0.183 4.287 4.470 0.000 0.000 0.227 419 S C 1.860 176.465 174.600 0.008 0.000 1.037 419 S CA 1.835 60.041 58.200 0.009 0.000 1.024 419 S CB -0.472 62.733 63.200 0.009 0.000 0.861 419 S HN 0.775 nan 8.310 nan 0.000 0.456 420 L N 2.543 123.771 121.223 0.008 0.000 2.012 420 L HA -0.145 4.196 4.340 0.000 0.000 0.210 420 L C 1.540 178.414 176.870 0.006 0.000 1.073 420 L CA 1.969 56.813 54.840 0.007 0.000 0.748 420 L CB -0.975 41.088 42.059 0.007 0.000 0.891 420 L HN 0.088 nan 8.230 nan 0.000 0.431 421 D N -0.250 120.154 120.400 0.006 0.000 2.178 421 D HA -0.122 4.519 4.640 0.000 0.000 0.201 421 D C 2.167 178.470 176.300 0.005 0.000 0.980 421 D CA 1.425 55.428 54.000 0.006 0.000 0.842 421 D CB -0.135 40.668 40.800 0.006 0.000 0.948 421 D HN 0.523 nan 8.370 nan 0.000 0.472 422 A N 0.762 123.586 122.820 0.006 0.000 1.873 422 A HA -0.172 4.148 4.320 0.000 0.000 0.215 422 A C 2.157 179.743 177.584 0.005 0.000 1.186 422 A CA 1.590 53.630 52.037 0.005 0.000 0.616 422 A CB -0.481 18.523 19.000 0.006 0.000 0.823 422 A HN 0.080 nan 8.150 nan 0.000 0.442 423 E N 0.433 120.636 120.200 0.005 0.000 2.038 423 E HA -0.192 4.158 4.350 0.000 0.000 0.195 423 E C 1.944 178.547 176.600 0.004 0.000 1.000 423 E CA 1.929 58.332 56.400 0.004 0.000 0.803 423 E CB -0.243 29.459 29.700 0.004 0.000 0.750 423 E HN 0.608 nan 8.360 nan 0.000 0.448 424 K N -0.300 120.103 120.400 0.004 0.000 2.103 424 K HA -0.142 4.178 4.320 0.000 0.000 0.207 424 K C 2.120 178.722 176.600 0.003 0.000 1.048 424 K CA 1.181 57.470 56.287 0.003 0.000 0.930 424 K CB -0.231 32.272 32.500 0.003 0.000 0.716 424 K HN 0.190 nan 8.250 nan 0.000 0.444 425 A N 1.136 123.958 122.820 0.004 0.000 1.855 425 A HA -0.233 4.087 4.320 0.000 0.000 0.215 425 A C 2.173 179.759 177.584 0.003 0.000 1.191 425 A CA 1.472 53.511 52.037 0.003 0.000 0.613 425 A CB -0.547 18.455 19.000 0.004 0.000 0.829 425 A HN 0.177 nan 8.150 nan 0.000 0.442 426 Q N -0.279 119.523 119.800 0.003 0.000 2.061 426 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 426 Q C 2.046 178.048 176.000 0.003 0.000 0.984 426 Q CA 2.211 58.016 55.803 0.003 0.000 0.846 426 Q CB -0.976 27.763 28.738 0.003 0.000 0.902 426 Q HN 0.583 nan 8.270 nan 0.000 0.421 427 G N -0.177 108.625 108.800 0.003 0.000 2.418 427 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 427 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 427 G C 1.318 176.219 174.900 0.002 0.000 1.158 427 G CA 1.081 46.182 45.100 0.002 0.000 0.771 427 G HN 0.533 nan 8.290 nan 0.000 0.545 428 Q N 0.664 120.466 119.800 0.002 0.000 2.297 428 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 428 Q C 2.156 178.157 176.000 0.002 0.000 0.962 428 Q CA 1.813 57.617 55.803 0.002 0.000 0.879 428 Q CB -0.190 28.550 28.738 0.002 0.000 0.947 428 Q HN 0.541 nan 8.270 nan 0.000 0.462 429 K N 0.310 120.711 120.400 0.003 0.000 2.021 429 K HA -0.136 4.184 4.320 0.000 0.000 0.205 429 K C 2.055 178.657 176.600 0.003 0.000 1.047 429 K CA 1.210 57.498 56.287 0.003 0.000 0.943 429 K CB -0.107 32.394 32.500 0.003 0.000 0.725 429 K HN 0.042 nan 8.250 nan 0.000 0.439 430 K N 1.006 121.407 120.400 0.002 0.000 2.089 430 K HA -0.135 4.185 4.320 0.000 0.000 0.210 430 K C 1.815 178.416 176.600 0.001 0.000 1.048 430 K CA 1.820 58.108 56.287 0.002 0.000 0.926 430 K CB -0.590 31.911 32.500 0.002 0.000 0.714 430 K HN 0.128 nan 8.250 nan 0.000 0.448 431 V N 1.858 121.772 119.914 0.001 0.000 2.343 431 V HA -0.248 3.873 4.120 0.000 0.000 0.247 431 V C 2.162 178.256 176.094 0.001 0.000 1.051 431 V CA 2.269 64.569 62.300 0.000 0.000 1.036 431 V CB -0.666 31.158 31.823 0.000 0.000 0.654 431 V HN 0.586 nan 8.190 nan 0.000 0.451 432 E N 0.197 120.398 120.200 0.002 0.000 2.208 432 E HA -0.270 4.080 4.350 0.000 0.000 0.193 432 E C 2.061 178.663 176.600 0.004 0.000 0.988 432 E CA 1.324 57.726 56.400 0.003 0.000 0.828 432 E CB -0.333 29.369 29.700 0.004 0.000 0.763 432 E HN 0.725 nan 8.360 nan 0.000 0.478 433 E N 1.356 121.558 120.200 0.003 0.000 2.051 433 E HA -0.180 4.170 4.350 0.000 0.000 0.192 433 E C 2.200 178.802 176.600 0.003 0.000 0.991 433 E CA 1.041 57.443 56.400 0.004 0.000 0.799 433 E CB -0.022 29.681 29.700 0.004 0.000 0.748 433 E HN 0.315 nan 8.360 nan 0.000 0.449 434 L N 0.462 121.685 121.223 0.001 0.000 2.056 434 L HA -0.152 4.188 4.340 0.000 0.000 0.207 434 L C 2.420 179.288 176.870 -0.003 0.000 1.078 434 L CA 1.227 56.067 54.840 -0.001 0.000 0.749 434 L CB -0.312 41.745 42.059 -0.002 0.000 0.901 434 L HN 0.154 nan 8.230 nan 0.000 0.433 435 E N -0.082 120.116 120.200 -0.003 0.000 2.265 435 E HA -0.146 4.204 4.350 0.000 0.000 0.196 435 E C 2.132 178.729 176.600 -0.005 0.000 0.996 435 E CA 0.753 57.149 56.400 -0.007 0.000 0.832 435 E CB -0.129 29.568 29.700 -0.005 0.000 0.756 435 E HN 0.553 nan 8.360 nan 0.000 0.491 436 G N 1.154 109.955 108.800 0.002 0.000 2.434 436 G HA2 -0.282 3.678 3.960 0.000 0.000 0.214 436 G HA3 -0.282 3.678 3.960 0.000 0.000 0.214 436 G C 1.254 176.159 174.900 0.008 0.000 1.202 436 G CA 0.538 45.644 45.100 0.010 0.000 0.788 436 G HN 0.189 nan 8.290 nan 0.000 0.539 437 E N -0.051 120.152 120.200 0.005 0.000 2.147 437 E HA -0.167 4.183 4.350 0.000 0.000 0.199 437 E C 2.464 179.061 176.600 -0.006 0.000 1.005 437 E CA 0.962 57.364 56.400 0.003 0.000 0.810 437 E CB -0.178 29.523 29.700 0.002 0.000 0.736 437 E HN 0.510 nan 8.360 nan 0.000 0.460 438 I N 0.411 120.971 120.570 -0.016 0.000 2.233 438 I HA -0.219 3.952 4.170 0.000 0.000 0.243 438 I C 2.315 178.393 176.117 -0.065 0.000 1.093 438 I CA 1.171 62.451 61.300 -0.033 0.000 1.380 438 I CB -0.396 37.585 38.000 -0.032 0.000 1.067 438 I HN 0.111 nan 8.210 nan 0.000 0.413 439 T N -0.067 114.446 114.554 -0.067 0.000 2.833 439 T HA -0.150 4.200 4.350 0.000 0.000 0.269 439 T C 1.867 176.491 174.700 -0.128 0.000 1.054 439 T CA 1.779 63.795 62.100 -0.139 0.000 1.135 439 T CB -0.365 68.471 68.868 -0.053 0.000 0.869 439 T HN 0.341 nan 8.240 nan 0.000 0.466 440 T N 2.357 116.917 114.554 0.010 0.000 2.614 440 T HA 0.029 4.379 4.350 0.000 0.000 0.263 440 T C 2.001 176.729 174.700 0.046 0.000 1.055 440 T CA 0.996 63.147 62.100 0.084 0.000 1.162 440 T CB -0.558 68.343 68.868 0.056 0.000 0.863 440 T HN 0.215 nan 8.240 nan 0.000 0.414 441 L N 1.341 122.566 121.223 0.003 0.000 2.012 441 L HA -0.168 4.172 4.340 0.000 0.000 0.210 441 L C 2.656 179.512 176.870 -0.024 0.000 1.073 441 L CA 1.108 55.947 54.840 -0.003 0.000 0.748 441 L CB -0.674 41.379 42.059 -0.010 0.000 0.891 441 L HN 0.233 nan 8.230 nan 0.000 0.431 442 N N -0.518 118.131 118.700 -0.086 0.000 2.132 442 N HA -0.225 4.515 4.740 0.000 0.000 0.191 442 N C 1.765 177.208 175.510 -0.111 0.000 1.015 442 N CA 1.651 54.621 53.050 -0.132 0.000 0.864 442 N CB -0.320 38.033 38.487 -0.222 0.000 1.006 442 N HN 0.561 nan 8.380 nan 0.000 0.430 443 H N 0.433 119.504 119.070 0.001 0.000 2.307 443 H HA 0.071 4.627 4.556 0.000 0.000 0.303 443 H C 2.046 177.374 175.328 0.001 0.000 1.073 443 H CA 1.098 57.146 56.048 0.001 0.000 1.338 443 H CB 0.211 29.973 29.762 0.001 0.000 1.389 443 H HN 0.119 nan 8.280 nan 0.000 0.503 444 K N 0.679 121.158 120.400 0.132 0.000 2.044 444 K HA -0.184 4.136 4.320 0.000 0.000 0.210 444 K C 2.237 178.864 176.600 0.045 0.000 1.049 444 K CA 1.511 57.840 56.287 0.069 0.000 0.927 444 K CB -0.228 32.301 32.500 0.048 0.000 0.713 444 K HN 0.243 nan 8.250 nan 0.000 0.443 445 L N 0.973 122.215 121.223 0.032 0.000 2.046 445 L HA -0.243 4.097 4.340 0.000 0.000 0.208 445 L C 2.391 179.275 176.870 0.023 0.000 1.077 445 L CA 1.424 56.275 54.840 0.018 0.000 0.747 445 L CB -0.226 41.835 42.059 0.003 0.000 0.896 445 L HN 0.266 nan 8.230 nan 0.000 0.432 446 Q N 0.143 119.963 119.800 0.035 0.000 2.112 446 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 446 Q C 1.812 177.835 176.000 0.039 0.000 0.987 446 Q CA 2.225 58.053 55.803 0.042 0.000 0.858 446 Q CB -0.259 28.524 28.738 0.074 0.000 0.905 446 Q HN 0.697 nan 8.270 nan 0.000 0.420 447 D N 0.107 120.533 120.400 0.044 0.000 2.081 447 D HA -0.131 4.510 4.640 0.000 0.000 0.194 447 D C 1.828 178.141 176.300 0.021 0.000 0.986 447 D CA 1.321 55.339 54.000 0.030 0.000 0.837 447 D CB -0.293 40.524 40.800 0.029 0.000 0.985 447 D HN 0.190 nan 8.370 nan 0.000 0.448 448 A N 0.990 123.822 122.820 0.020 0.000 1.894 448 A HA -0.295 4.025 4.320 0.000 0.000 0.220 448 A C 2.375 179.966 177.584 0.012 0.000 1.237 448 A CA 3.186 55.231 52.037 0.014 0.000 0.660 448 A CB -1.192 17.816 19.000 0.013 0.000 0.835 448 A HN 0.281 nan 8.150 nan 0.000 0.461 449 S N -0.593 115.115 115.700 0.013 0.000 2.351 449 S HA -0.090 4.380 4.470 0.000 0.000 0.220 449 S C 2.119 176.725 174.600 0.010 0.000 1.035 449 S CA 1.917 60.123 58.200 0.010 0.000 1.031 449 S CB -0.633 62.572 63.200 0.009 0.000 0.928 449 S HN 1.130 nan 8.310 nan 0.000 0.433 450 A N 0.161 122.989 122.820 0.013 0.000 2.178 450 A HA 0.002 4.322 4.320 0.000 0.000 0.218 450 A C 1.860 179.450 177.584 0.009 0.000 1.157 450 A CA 1.267 53.311 52.037 0.012 0.000 0.689 450 A CB -0.377 18.632 19.000 0.015 0.000 0.787 450 A HN 0.678 nan 8.150 nan 0.000 0.465 451 E N -0.471 119.734 120.200 0.009 0.000 2.538 451 E HA 0.091 4.441 4.350 0.000 0.000 0.207 451 E C 1.491 178.094 176.600 0.006 0.000 1.002 451 E CA 0.671 57.075 56.400 0.007 0.000 0.952 451 E CB 0.497 30.201 29.700 0.007 0.000 1.031 451 E HN 0.545 nan 8.360 nan 0.000 0.476 452 V N -2.483 117.435 119.914 0.006 0.000 2.575 452 V HA 0.012 4.132 4.120 0.000 0.000 0.242 452 V C 1.788 177.885 176.094 0.004 0.000 1.045 452 V CA 0.826 63.129 62.300 0.005 0.000 1.065 452 V CB -0.255 31.571 31.823 0.004 0.000 0.717 452 V HN 0.011 nan 8.190 nan 0.000 0.467 453 E N 0.634 120.837 120.200 0.005 0.000 2.058 453 E HA -0.162 4.188 4.350 0.000 0.000 0.194 453 E C 2.296 178.899 176.600 0.004 0.000 0.997 453 E CA 1.884 58.287 56.400 0.004 0.000 0.801 453 E CB -0.097 29.606 29.700 0.005 0.000 0.746 453 E HN 0.593 nan 8.360 nan 0.000 0.450 454 R N 0.391 120.893 120.500 0.004 0.000 1.895 454 R HA 0.125 4.465 4.340 0.000 0.000 0.164 454 R C 0.599 176.901 176.300 0.003 0.000 1.151 454 R CA -0.066 56.036 56.100 0.004 0.000 1.395 454 R CB -0.515 29.787 30.300 0.004 0.000 0.735 454 R HN 0.069 nan 8.270 nan 0.000 0.568 455 L N 3.409 124.634 121.223 0.003 0.000 2.891 455 L HA -0.075 4.265 4.340 0.000 0.000 0.290 455 L C -0.283 176.589 176.870 0.003 0.000 1.093 455 L CA 0.681 55.523 54.840 0.003 0.000 1.108 455 L CB -0.919 41.142 42.059 0.003 0.000 1.488 455 L HN 0.507 nan 8.230 nan 0.000 0.447 456 R N 2.341 122.843 120.500 0.003 0.000 5.540 456 R HA 0.092 4.432 4.340 0.000 0.000 0.196 456 R C -0.778 175.524 176.300 0.002 0.000 0.842 456 R CA -0.558 55.544 56.100 0.002 0.000 1.129 456 R CB 0.139 30.441 30.300 0.003 0.000 1.369 456 R HN 0.703 nan 8.270 nan 0.000 0.595 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.340 4.340 0.000 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.002 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535