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 2qfr_1_A DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITNGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.356 176.300 0.094 0.000 0.893 9 R CA 0.000 56.200 56.100 0.167 0.000 0.921 9 R CB 0.000 30.399 30.300 0.164 0.000 0.687 10 D N 1.610 122.040 120.400 0.049 0.000 2.372 10 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 10 D C 0.574 176.764 176.300 -0.183 0.000 1.121 10 D CA 0.474 54.458 54.000 -0.027 0.000 0.898 10 D CB 0.715 41.590 40.800 0.124 0.000 1.202 10 D HN -0.014 nan 8.370 nan 0.000 0.428 11 M N 3.630 122.984 119.600 -0.410 0.000 2.238 11 M HA 0.147 4.627 4.480 -0.000 0.000 0.350 11 M C -1.884 174.397 176.300 -0.032 0.000 1.321 11 M CA -1.218 53.717 55.300 -0.609 0.000 1.097 11 M CB 0.430 32.532 32.600 -0.830 0.000 1.713 11 M HN 0.095 nan 8.290 nan 0.000 0.455 12 P HA 0.030 nan 4.420 nan 0.000 0.270 12 P C 0.420 177.866 177.300 0.243 0.000 1.223 12 P CA -0.085 63.096 63.100 0.135 0.000 0.785 12 P CB 0.702 32.477 31.700 0.126 0.000 0.923 13 L N 1.137 122.474 121.223 0.190 0.000 2.189 13 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 13 L C 1.653 178.671 176.870 0.246 0.000 1.097 13 L CA 2.062 57.020 54.840 0.197 0.000 0.764 13 L CB -1.063 41.031 42.059 0.059 0.000 0.900 13 L HN 0.455 nan 8.230 nan 0.000 0.436 14 D N -2.193 118.310 120.400 0.172 0.000 2.340 14 D HA -0.028 4.611 4.640 -0.000 0.000 0.220 14 D C 0.753 177.116 176.300 0.104 0.000 1.039 14 D CA -0.056 54.022 54.000 0.130 0.000 0.866 14 D CB -0.093 40.764 40.800 0.095 0.000 0.913 14 D HN 0.019 nan 8.370 nan 0.000 0.523 15 S N 1.521 117.268 115.700 0.079 0.000 2.558 15 S HA -0.015 4.455 4.470 -0.000 0.000 0.288 15 S C 1.032 175.581 174.600 -0.085 0.000 1.318 15 S CA 0.038 58.192 58.200 -0.077 0.000 1.056 15 S CB 0.829 63.815 63.200 -0.357 0.000 0.853 15 S HN 0.422 nan 8.310 nan 0.000 0.505 16 D N 2.508 122.870 120.400 -0.063 0.000 2.158 16 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 16 D C 1.842 178.123 176.300 -0.031 0.000 0.995 16 D CA 1.661 55.650 54.000 -0.018 0.000 0.846 16 D CB -1.002 39.799 40.800 0.002 0.000 0.941 16 D HN 0.447 nan 8.370 nan 0.000 0.456 17 V N -2.365 117.453 119.914 -0.161 0.000 2.594 17 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 17 V C 1.886 178.014 176.094 0.057 0.000 1.069 17 V CA 1.078 63.320 62.300 -0.096 0.000 1.082 17 V CB -1.193 30.505 31.823 -0.209 0.000 0.680 17 V HN -0.043 nan 8.190 nan 0.000 0.469 18 F N 0.188 120.177 119.950 0.064 0.000 2.797 18 F HA 0.451 4.978 4.527 -0.000 0.000 0.302 18 F C 1.334 177.177 175.800 0.072 0.000 1.130 18 F CA -1.316 56.725 58.000 0.067 0.000 1.387 18 F CB -0.992 38.023 39.000 0.025 0.000 1.107 18 F HN 0.085 nan 8.300 nan 0.000 0.577 19 R N 0.668 121.298 120.500 0.217 0.000 2.566 19 R HA 0.079 4.419 4.340 -0.000 0.000 0.273 19 R C -0.306 176.087 176.300 0.156 0.000 0.981 19 R CA 0.086 56.279 56.100 0.155 0.000 1.091 19 R CB 0.249 30.616 30.300 0.112 0.000 0.924 19 R HN 0.006 nan 8.270 nan 0.000 0.411 20 V N 6.909 126.901 119.914 0.130 0.000 2.432 20 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 20 V C -1.880 174.277 176.094 0.105 0.000 1.043 20 V CA -2.218 60.154 62.300 0.119 0.000 0.925 20 V CB 1.213 33.096 31.823 0.101 0.000 0.985 20 V HN 0.789 nan 8.190 nan 0.000 0.466 21 P HA 0.208 nan 4.420 nan 0.000 0.264 21 P C -2.584 174.763 177.300 0.078 0.000 1.183 21 P CA -0.663 62.494 63.100 0.095 0.000 0.763 21 P CB 0.003 31.769 31.700 0.110 0.000 0.807 22 P HA 0.299 nan 4.420 nan 0.000 0.272 22 P C 0.118 177.456 177.300 0.063 0.000 1.230 22 P CA 0.475 63.613 63.100 0.063 0.000 0.788 22 P CB 0.566 32.299 31.700 0.054 0.000 0.949 23 G N 0.037 108.883 108.800 0.076 0.000 2.640 23 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 23 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 23 G C -1.484 173.488 174.900 0.120 0.000 1.229 23 G CA -0.900 44.256 45.100 0.093 0.000 0.796 23 G HN 0.587 nan 8.290 nan 0.000 0.654 24 Y N 2.782 123.106 120.300 0.041 0.000 2.526 24 Y HA 0.328 4.878 4.550 -0.000 0.000 0.330 24 Y C 1.566 177.502 175.900 0.059 0.000 1.156 24 Y CA 1.057 59.185 58.100 0.046 0.000 1.419 24 Y CB 0.326 38.807 38.460 0.035 0.000 1.250 24 Y HN 0.983 nan 8.280 nan 0.000 0.540 25 N N 3.112 121.393 118.700 -0.699 0.000 2.708 25 N HA -0.256 4.483 4.740 -0.000 0.000 0.251 25 N C -0.914 174.521 175.510 -0.125 0.000 1.017 25 N CA 0.187 52.952 53.050 -0.475 0.000 0.742 25 N CB -0.578 37.526 38.487 -0.639 0.000 0.943 25 N HN 0.766 nan 8.380 nan 0.000 0.539 26 A N 0.860 123.655 122.820 -0.041 0.000 2.477 26 A HA 0.385 4.705 4.320 -0.000 0.000 0.246 26 A C -2.058 175.579 177.584 0.089 0.000 1.078 26 A CA -0.752 51.306 52.037 0.035 0.000 0.770 26 A CB 0.389 19.420 19.000 0.052 0.000 1.011 26 A HN 0.171 nan 8.150 nan 0.000 0.494 27 P HA 0.184 nan 4.420 nan 0.000 0.267 27 P C -0.484 176.937 177.300 0.202 0.000 1.205 27 P CA 0.248 63.466 63.100 0.197 0.000 0.765 27 P CB 0.591 32.292 31.700 0.001 0.000 0.828 28 Q N 1.470 121.412 119.800 0.237 0.000 2.544 28 Q HA 0.424 4.764 4.340 -0.000 0.000 0.291 28 Q C -0.751 175.367 176.000 0.197 0.000 1.068 28 Q CA -0.977 54.942 55.803 0.193 0.000 0.785 28 Q CB 1.249 30.084 28.738 0.161 0.000 1.481 28 Q HN 0.238 nan 8.270 nan 0.000 0.430 29 Q N -0.819 119.084 119.800 0.171 0.000 2.475 29 Q HA -0.127 4.213 4.340 -0.000 0.000 0.280 29 Q C -0.821 175.322 176.000 0.238 0.000 1.234 29 Q CA 0.568 56.485 55.803 0.190 0.000 0.873 29 Q CB -1.805 27.051 28.738 0.198 0.000 1.256 29 Q HN 0.475 nan 8.270 nan 0.000 0.475 30 V N 1.439 121.404 119.914 0.085 0.000 2.572 30 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 30 V C 0.285 176.351 176.094 -0.047 0.000 1.039 30 V CA 0.662 62.914 62.300 -0.081 0.000 1.055 30 V CB 0.335 31.864 31.823 -0.490 0.000 0.969 30 V HN 0.456 nan 8.190 nan 0.000 0.482 31 H N 2.763 121.773 119.070 -0.100 0.000 3.046 31 H HA 0.809 5.365 4.556 -0.000 0.000 0.363 31 H C -0.848 174.477 175.328 -0.006 0.000 1.203 31 H CA -1.152 54.866 56.048 -0.051 0.000 1.169 31 H CB 1.462 31.282 29.762 0.098 0.000 1.851 31 H HN 0.642 nan 8.280 nan 0.000 0.546 32 I N -0.693 119.910 120.570 0.055 0.000 3.002 32 I HA 0.917 5.087 4.170 -0.000 0.000 0.310 32 I C -1.058 175.116 176.117 0.095 0.000 1.087 32 I CA -0.847 60.434 61.300 -0.032 0.000 1.017 32 I CB 2.709 40.584 38.000 -0.208 0.000 1.226 32 I HN 0.777 nan 8.210 nan 0.000 0.443 33 T N 1.204 115.773 114.554 0.025 0.000 2.830 33 T HA 0.190 4.540 4.350 -0.000 0.000 0.322 33 T C -1.427 173.256 174.700 -0.027 0.000 1.501 33 T CA -0.485 61.656 62.100 0.068 0.000 1.036 33 T CB 1.817 70.812 68.868 0.213 0.000 1.379 33 T HN 0.897 nan 8.240 nan 0.000 0.493 34 Q N 0.872 120.673 119.800 0.003 0.000 2.286 34 Q HA 0.342 4.682 4.340 -0.000 0.000 0.290 34 Q C 1.078 177.047 176.000 -0.052 0.000 1.049 34 Q CA 0.935 56.718 55.803 -0.032 0.000 0.923 34 Q CB 0.311 29.070 28.738 0.035 0.000 1.183 34 Q HN 0.855 nan 8.270 nan 0.000 0.383 35 G N 3.403 112.140 108.800 -0.105 0.000 3.126 35 G HA2 0.039 3.998 3.960 -0.000 0.000 0.224 35 G HA3 0.039 3.998 3.960 -0.000 0.000 0.224 35 G C -0.391 174.447 174.900 -0.102 0.000 1.142 35 G CA 0.392 45.423 45.100 -0.116 0.000 0.759 35 G HN 0.819 nan 8.290 nan 0.000 0.550 36 D N -1.249 119.109 120.400 -0.070 0.000 2.798 36 D HA 0.186 4.826 4.640 -0.000 0.000 0.308 36 D C 0.911 177.207 176.300 -0.006 0.000 1.187 36 D CA -0.835 53.135 54.000 -0.050 0.000 1.033 36 D CB 0.692 41.458 40.800 -0.057 0.000 1.445 36 D HN -0.176 nan 8.370 nan 0.000 0.550 37 L N 0.304 121.530 121.223 0.006 0.000 2.044 37 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 37 L C 2.014 178.896 176.870 0.020 0.000 1.075 37 L CA 2.036 56.889 54.840 0.022 0.000 0.747 37 L CB -0.313 41.758 42.059 0.020 0.000 0.903 37 L HN 0.542 nan 8.230 nan 0.000 0.435 38 V N -3.618 116.319 119.914 0.040 0.000 3.650 38 V HA 0.506 4.626 4.120 -0.000 0.000 0.271 38 V C 1.319 177.498 176.094 0.142 0.000 1.281 38 V CA 0.495 62.850 62.300 0.093 0.000 1.120 38 V CB -0.257 31.659 31.823 0.155 0.000 0.856 38 V HN 0.561 nan 8.190 nan 0.000 0.443 39 G N 1.348 110.185 108.800 0.061 0.000 2.138 39 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 39 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 39 G C 0.565 175.420 174.900 -0.075 0.000 0.998 39 G CA 0.167 45.291 45.100 0.040 0.000 0.668 39 G HN 0.514 nan 8.290 nan 0.000 0.516 40 R N -0.025 120.380 120.500 -0.158 0.000 2.426 40 R HA 0.599 4.939 4.340 -0.000 0.000 0.263 40 R C 0.765 176.944 176.300 -0.201 0.000 0.961 40 R CA 0.797 56.733 56.100 -0.273 0.000 1.086 40 R CB 0.621 30.730 30.300 -0.319 0.000 1.186 40 R HN 0.675 nan 8.270 nan 0.000 0.537 41 A N 0.558 123.270 122.820 -0.180 0.000 2.556 41 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 41 A C -1.110 176.323 177.584 -0.251 0.000 1.091 41 A CA -0.679 51.233 52.037 -0.209 0.000 0.704 41 A CB 1.833 20.738 19.000 -0.159 0.000 1.300 41 A HN 0.002 nan 8.150 nan 0.000 0.406 42 M N 1.502 120.911 119.600 -0.318 0.000 2.378 42 M HA 0.431 4.910 4.480 -0.000 0.000 0.289 42 M C -1.387 174.734 176.300 -0.299 0.000 1.136 42 M CA -0.110 54.962 55.300 -0.381 0.000 0.917 42 M CB 1.700 33.884 32.600 -0.693 0.000 1.669 42 M HN 0.632 nan 8.290 nan 0.000 0.461 43 I N 4.415 124.856 120.570 -0.216 0.000 2.297 43 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 43 I C -0.306 175.714 176.117 -0.163 0.000 1.033 43 I CA -0.624 60.593 61.300 -0.137 0.000 1.253 43 I CB 0.804 38.774 38.000 -0.050 0.000 1.396 43 I HN 0.388 nan 8.210 nan 0.000 0.476 44 I N 5.582 126.051 120.570 -0.169 0.000 2.331 44 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 44 I C 0.254 176.373 176.117 0.004 0.000 0.998 44 I CA 0.007 61.196 61.300 -0.185 0.000 1.267 44 I CB 1.077 38.914 38.000 -0.272 0.000 1.386 44 I HN 0.450 nan 8.210 nan 0.000 0.476 45 S N 6.497 122.101 115.700 -0.159 0.000 2.526 45 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 45 S C -0.985 173.513 174.600 -0.170 0.000 1.092 45 S CA -0.657 57.328 58.200 -0.359 0.000 0.980 45 S CB 2.271 64.976 63.200 -0.825 0.000 1.048 45 S HN 0.692 nan 8.310 nan 0.000 0.483 46 W N 0.280 121.335 121.300 -0.408 0.000 2.937 46 W HA 0.798 5.458 4.660 -0.000 0.000 0.360 46 W C -2.504 173.989 176.519 -0.043 0.000 1.215 46 W CA -1.024 56.206 57.345 -0.192 0.000 1.183 46 W CB 0.379 29.760 29.460 -0.131 0.000 1.458 46 W HN 0.449 nan 8.180 nan 0.000 0.574 47 V N 1.899 121.919 119.914 0.176 0.000 2.789 47 V HA 0.779 4.898 4.120 -0.000 0.000 0.311 47 V C -0.359 175.881 176.094 0.242 0.000 1.073 47 V CA -0.642 61.721 62.300 0.104 0.000 0.921 47 V CB 1.872 33.736 31.823 0.068 0.000 1.009 47 V HN 0.695 nan 8.190 nan 0.000 0.426 48 T N 1.354 116.063 114.554 0.259 0.000 2.841 48 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 48 T C 0.318 175.168 174.700 0.251 0.000 1.000 48 T CA -0.773 61.487 62.100 0.266 0.000 0.977 48 T CB 1.868 70.925 68.868 0.315 0.000 0.979 48 T HN 0.337 nan 8.240 nan 0.000 0.446 49 M N 0.993 120.679 119.600 0.143 0.000 2.615 49 M HA 0.145 4.625 4.480 -0.000 0.000 0.262 49 M C 0.924 177.307 176.300 0.139 0.000 1.198 49 M CA 0.543 55.903 55.300 0.099 0.000 1.165 49 M CB -0.621 32.001 32.600 0.036 0.000 1.310 49 M HN 0.649 nan 8.290 nan 0.000 0.494 50 D N 1.621 122.043 120.400 0.036 0.000 2.194 50 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 50 D C 0.430 176.778 176.300 0.080 0.000 0.964 50 D CA 0.802 54.794 54.000 -0.013 0.000 0.846 50 D CB 0.509 41.076 40.800 -0.388 0.000 0.962 50 D HN 0.568 nan 8.370 nan 0.000 0.490 51 E N -2.036 118.169 120.200 0.009 0.000 2.396 51 E HA 0.193 4.543 4.350 -0.000 0.000 0.280 51 E C -2.720 173.516 176.600 -0.607 0.000 1.065 51 E CA -1.263 54.991 56.400 -0.243 0.000 0.831 51 E CB 1.518 31.167 29.700 -0.084 0.000 1.272 51 E HN -0.365 nan 8.360 nan 0.000 0.443 52 P HA -0.205 nan 4.420 nan 0.000 0.212 52 P C 0.678 177.896 177.300 -0.136 0.000 1.128 52 P CA 3.004 65.577 63.100 -0.879 0.000 0.961 52 P CB -0.284 31.057 31.700 -0.598 0.000 0.782 53 G N -2.393 106.366 108.800 -0.068 0.000 2.796 53 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.571 53 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.571 53 G C -0.246 174.720 174.900 0.110 0.000 1.370 53 G CA -0.289 44.840 45.100 0.048 0.000 0.856 53 G HN 0.406 nan 8.290 nan 0.000 0.538 54 S N -1.174 114.583 115.700 0.095 0.000 2.586 54 S HA 0.633 5.102 4.470 -0.000 0.000 0.274 54 S C 1.156 175.864 174.600 0.180 0.000 1.281 54 S CA 0.499 58.775 58.200 0.126 0.000 1.035 54 S CB 1.086 64.352 63.200 0.108 0.000 0.962 54 S HN 1.333 nan 8.310 nan 0.000 0.512 55 S N 2.575 118.418 115.700 0.237 0.000 2.573 55 S HA 0.421 4.891 4.470 -0.000 0.000 0.244 55 S C 0.187 175.008 174.600 0.369 0.000 0.984 55 S CA -0.395 57.997 58.200 0.320 0.000 1.001 55 S CB -0.010 63.327 63.200 0.228 0.000 0.788 55 S HN 0.800 nan 8.310 nan 0.000 0.456 56 A N 1.185 124.181 122.820 0.293 0.000 2.293 56 A HA 0.755 5.075 4.320 -0.000 0.000 0.302 56 A C -0.314 177.381 177.584 0.185 0.000 1.119 56 A CA -0.428 51.740 52.037 0.218 0.000 0.823 56 A CB 0.731 19.820 19.000 0.148 0.000 1.097 56 A HN 0.244 nan 8.150 nan 0.000 0.491 57 V N 1.958 121.980 119.914 0.179 0.000 2.577 57 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 57 V C 0.013 176.281 176.094 0.290 0.000 1.042 57 V CA -0.610 61.780 62.300 0.149 0.000 0.872 57 V CB 1.585 33.468 31.823 0.099 0.000 0.998 57 V HN 0.984 nan 8.190 nan 0.000 0.423 58 R N 3.996 124.675 120.500 0.299 0.000 2.346 58 R HA 0.680 5.020 4.340 -0.000 0.000 0.311 58 R C -1.484 175.127 176.300 0.518 0.000 0.983 58 R CA -0.396 55.923 56.100 0.364 0.000 0.880 58 R CB 1.192 31.678 30.300 0.309 0.000 1.100 58 R HN 0.793 nan 8.270 nan 0.000 0.453 59 Y N 1.566 122.089 120.300 0.372 0.000 2.597 59 Y HA 0.778 5.327 4.550 -0.000 0.000 0.340 59 Y C -1.764 174.443 175.900 0.512 0.000 1.097 59 Y CA -1.765 56.503 58.100 0.280 0.000 1.037 59 Y CB 0.942 39.498 38.460 0.160 0.000 1.305 59 Y HN 0.726 nan 8.280 nan 0.000 0.463 60 W N 0.485 121.985 121.300 0.334 0.000 3.275 60 W HA 0.747 5.407 4.660 -0.000 0.000 0.306 60 W C -1.733 174.914 176.519 0.213 0.000 1.259 60 W CA -1.053 56.420 57.345 0.214 0.000 1.194 60 W CB 0.577 30.077 29.460 0.067 0.000 1.375 60 W HN 0.823 nan 8.180 nan 0.000 0.564 61 S N 0.273 116.028 115.700 0.091 0.000 2.672 61 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 61 S C 0.588 175.215 174.600 0.046 0.000 1.207 61 S CA -0.283 57.720 58.200 -0.329 0.000 1.002 61 S CB 1.865 64.692 63.200 -0.620 0.000 0.998 61 S HN 0.697 nan 8.310 nan 0.000 0.542 62 E N 1.340 121.529 120.200 -0.019 0.000 2.085 62 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 62 E C 1.663 178.322 176.600 0.099 0.000 0.994 62 E CA 1.786 58.269 56.400 0.137 0.000 0.801 62 E CB -0.206 29.534 29.700 0.067 0.000 0.743 62 E HN 0.802 nan 8.360 nan 0.000 0.453 63 K N 1.197 121.612 120.400 0.026 0.000 1.993 63 K HA -0.096 4.224 4.320 -0.000 0.000 0.220 63 K C 1.144 177.770 176.600 0.043 0.000 1.028 63 K CA 0.715 57.017 56.287 0.025 0.000 0.994 63 K CB -0.650 31.851 32.500 0.001 0.000 0.788 63 K HN -0.118 nan 8.250 nan 0.000 0.445 64 N N 1.128 119.849 118.700 0.035 0.000 2.412 64 N HA -0.036 4.704 4.740 -0.000 0.000 0.279 64 N C 0.513 176.073 175.510 0.083 0.000 1.287 64 N CA -0.207 52.871 53.050 0.047 0.000 0.948 64 N CB 0.309 38.826 38.487 0.050 0.000 1.255 64 N HN 0.571 nan 8.380 nan 0.000 0.485 65 G N 3.216 112.048 108.800 0.052 0.000 2.708 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 65 G C 0.831 175.715 174.900 -0.025 0.000 1.141 65 G CA -0.218 44.897 45.100 0.024 0.000 0.788 65 G HN 0.629 nan 8.290 nan 0.000 0.531 66 R N 1.230 121.744 120.500 0.023 0.000 2.561 66 R HA 0.057 4.397 4.340 -0.000 0.000 0.347 66 R C -0.094 176.219 176.300 0.022 0.000 0.916 66 R CA 0.226 56.327 56.100 0.001 0.000 1.063 66 R CB 0.035 30.349 30.300 0.022 0.000 0.916 66 R HN 0.140 nan 8.270 nan 0.000 0.410 67 K N 4.948 125.313 120.400 -0.059 0.000 2.276 67 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 67 K C 0.018 176.566 176.600 -0.087 0.000 1.044 67 K CA -0.177 56.091 56.287 -0.032 0.000 0.944 67 K CB 1.339 33.740 32.500 -0.165 0.000 1.012 67 K HN 0.467 nan 8.250 nan 0.000 0.472 68 R N 2.179 122.545 120.500 -0.223 0.000 2.919 68 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 68 R C -0.402 175.795 176.300 -0.172 0.000 1.067 68 R CA -0.978 54.957 56.100 -0.276 0.000 1.003 68 R CB 1.457 31.483 30.300 -0.457 0.000 1.192 68 R HN 0.456 nan 8.270 nan 0.000 0.488 69 I N 0.876 121.456 120.570 0.017 0.000 2.499 69 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 69 I C -0.819 175.434 176.117 0.226 0.000 1.048 69 I CA -0.712 60.682 61.300 0.156 0.000 1.062 69 I CB 2.166 40.229 38.000 0.106 0.000 1.238 69 I HN 0.628 nan 8.210 nan 0.000 0.426 70 A N 6.384 129.381 122.820 0.295 0.000 2.331 70 A HA 0.666 4.986 4.320 -0.000 0.000 0.320 70 A C -0.771 176.910 177.584 0.161 0.000 1.138 70 A CA -0.642 51.523 52.037 0.213 0.000 0.790 70 A CB 1.475 20.587 19.000 0.187 0.000 1.206 70 A HN 0.510 nan 8.150 nan 0.000 0.470 71 K N 1.822 122.296 120.400 0.122 0.000 2.213 71 K HA 0.586 4.906 4.320 -0.000 0.000 0.270 71 K C 0.366 177.025 176.600 0.098 0.000 1.002 71 K CA 0.124 56.482 56.287 0.117 0.000 0.868 71 K CB 1.416 33.971 32.500 0.091 0.000 1.093 71 K HN 0.901 nan 8.250 nan 0.000 0.454 72 G N 2.586 111.458 108.800 0.120 0.000 2.857 72 G HA2 0.472 4.432 3.960 -0.000 0.000 0.217 72 G HA3 0.472 4.432 3.960 -0.000 0.000 0.217 72 G C -0.820 174.111 174.900 0.052 0.000 1.357 72 G CA -0.406 44.742 45.100 0.080 0.000 1.033 72 G HN 0.474 nan 8.290 nan 0.000 0.571 73 K N -0.417 119.993 120.400 0.017 0.000 2.340 73 K HA 0.532 4.852 4.320 -0.000 0.000 0.244 73 K C -0.993 175.557 176.600 -0.084 0.000 0.973 73 K CA -0.833 55.450 56.287 -0.007 0.000 0.828 73 K CB 2.345 34.849 32.500 0.006 0.000 1.226 73 K HN 0.332 nan 8.250 nan 0.000 0.437 74 M N 1.846 121.382 119.600 -0.105 0.000 2.393 74 M HA 0.322 4.802 4.480 -0.000 0.000 0.316 74 M C -1.244 174.981 176.300 -0.124 0.000 1.087 74 M CA -0.225 54.921 55.300 -0.257 0.000 0.937 74 M CB 1.677 34.110 32.600 -0.278 0.000 1.668 74 M HN 0.795 nan 8.290 nan 0.000 0.438 75 S N 2.478 118.102 115.700 -0.127 0.000 2.579 75 S HA 0.920 5.390 4.470 -0.000 0.000 0.272 75 S C -0.613 173.995 174.600 0.013 0.000 1.141 75 S CA -0.449 57.768 58.200 0.028 0.000 0.843 75 S CB 2.035 65.335 63.200 0.167 0.000 1.122 75 S HN 0.858 nan 8.310 nan 0.000 0.468 76 T N -1.313 113.260 114.554 0.033 0.000 2.838 76 T HA 0.882 5.232 4.350 -0.000 0.000 0.292 76 T C -1.145 173.494 174.700 -0.102 0.000 1.113 76 T CA -0.732 61.313 62.100 -0.091 0.000 1.008 76 T CB 1.308 70.059 68.868 -0.195 0.000 1.259 76 T HN 1.865 nan 8.240 nan 0.000 0.520 77 Y N -1.880 118.192 120.300 -0.380 0.000 2.677 77 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 77 Y C -1.571 174.189 175.900 -0.232 0.000 1.196 77 Y CA -1.436 56.396 58.100 -0.447 0.000 1.059 77 Y CB 1.143 39.013 38.460 -0.983 0.000 1.315 77 Y HN 0.878 nan 8.280 nan 0.000 0.455 78 R N 1.233 121.668 120.500 -0.108 0.000 2.807 78 R HA 0.547 4.887 4.340 -0.000 0.000 0.276 78 R C -1.128 175.330 176.300 0.263 0.000 0.979 78 R CA -0.674 55.384 56.100 -0.071 0.000 0.928 78 R CB 2.180 32.431 30.300 -0.082 0.000 1.191 78 R HN 0.746 nan 8.270 nan 0.000 0.471 79 F N 0.274 120.332 119.950 0.179 0.000 2.432 79 F HA 0.273 4.799 4.527 -0.000 0.000 0.247 79 F C 0.761 176.696 175.800 0.224 0.000 0.972 79 F CA 0.171 58.317 58.000 0.243 0.000 1.083 79 F CB -0.096 39.072 39.000 0.280 0.000 1.285 79 F HN 0.428 nan 8.300 nan 0.000 0.693 80 F N 1.485 121.512 119.950 0.127 0.000 2.414 80 F HA 0.193 4.720 4.527 -0.000 0.000 0.215 80 F C 1.269 177.088 175.800 0.032 0.000 1.071 80 F CA 0.529 58.510 58.000 -0.031 0.000 1.042 80 F CB -0.988 38.028 39.000 0.028 0.000 1.308 80 F HN 0.087 nan 8.300 nan 0.000 0.639 81 N N -0.518 118.064 118.700 -0.196 0.000 2.276 81 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 81 N C -0.926 174.585 175.510 0.002 0.000 1.127 81 N CA -0.181 52.718 53.050 -0.252 0.000 0.834 81 N CB -0.930 37.380 38.487 -0.296 0.000 1.014 81 N HN 0.379 nan 8.380 nan 0.000 0.491 82 Y N 0.618 120.920 120.300 0.003 0.000 2.323 82 Y HA 0.572 5.122 4.550 -0.000 0.000 0.331 82 Y C -0.679 175.138 175.900 -0.138 0.000 1.092 82 Y CA -0.921 57.167 58.100 -0.020 0.000 1.150 82 Y CB 1.314 39.820 38.460 0.077 0.000 1.200 82 Y HN -0.068 nan 8.280 nan 0.000 0.472 83 S N 4.445 119.571 115.700 -0.956 0.000 2.596 83 S HA 0.327 4.797 4.470 -0.000 0.000 0.318 83 S C -0.622 173.209 174.600 -1.282 0.000 1.097 83 S CA -0.865 56.816 58.200 -0.865 0.000 1.080 83 S CB 0.818 63.706 63.200 -0.520 0.000 0.991 83 S HN 0.849 nan 8.310 nan 0.000 0.471 84 S N 3.049 118.060 115.700 -1.147 0.000 2.606 84 S HA 0.632 5.102 4.470 -0.000 0.000 0.257 84 S C 0.876 175.056 174.600 -0.700 0.000 1.327 84 S CA -0.250 57.428 58.200 -0.869 0.000 0.984 84 S CB 0.327 63.023 63.200 -0.840 0.000 0.941 84 S HN 0.742 nan 8.310 nan 0.000 0.576 85 G N -0.593 107.900 108.800 -0.511 0.000 2.574 85 G HA2 0.540 4.500 3.960 -0.000 0.000 0.248 85 G HA3 0.540 4.500 3.960 -0.000 0.000 0.248 85 G C -1.053 173.389 174.900 -0.763 0.000 1.422 85 G CA -1.006 43.720 45.100 -0.622 0.000 1.051 85 G HN 0.584 nan 8.290 nan 0.000 0.560 86 F N 0.290 120.148 119.950 -0.152 0.000 2.371 86 F HA 0.467 4.994 4.527 -0.000 0.000 0.363 86 F C 0.429 175.985 175.800 -0.405 0.000 1.122 86 F CA -0.443 57.400 58.000 -0.261 0.000 1.129 86 F CB 1.160 40.039 39.000 -0.202 0.000 1.173 86 F HN -0.016 nan 8.300 nan 0.000 0.489 87 I N 3.981 124.338 120.570 -0.357 0.000 2.353 87 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 87 I C -0.519 175.105 176.117 -0.822 0.000 0.992 87 I CA -0.548 60.464 61.300 -0.479 0.000 1.268 87 I CB 0.921 38.750 38.000 -0.284 0.000 1.387 87 I HN 0.537 nan 8.210 nan 0.000 0.478 88 H N 4.180 122.683 119.070 -0.945 0.000 2.524 88 H HA 0.573 5.129 4.556 -0.000 0.000 0.353 88 H C -0.905 173.703 175.328 -1.199 0.000 1.136 88 H CA -0.626 54.735 56.048 -1.146 0.000 1.193 88 H CB 1.351 29.894 29.762 -2.032 0.000 1.558 88 H HN 0.431 nan 8.280 nan 0.000 0.515 89 H N 1.569 120.373 119.070 -0.443 0.000 2.840 89 H HA 0.366 4.922 4.556 -0.000 0.000 0.340 89 H C -0.888 174.359 175.328 -0.135 0.000 1.004 89 H CA -0.542 55.316 56.048 -0.318 0.000 1.288 89 H CB 1.868 31.378 29.762 -0.420 0.000 1.607 89 H HN 0.609 nan 8.280 nan 0.000 0.522 90 T N 2.595 117.199 114.554 0.082 0.000 2.886 90 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 90 T C 0.029 174.729 174.700 -0.001 0.000 1.012 90 T CA -0.575 61.577 62.100 0.086 0.000 0.982 90 T CB 1.828 70.818 68.868 0.204 0.000 1.018 90 T HN 0.390 nan 8.240 nan 0.000 0.451 91 T N 3.636 118.169 114.554 -0.036 0.000 2.756 91 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 91 T C 0.156 174.774 174.700 -0.137 0.000 0.985 91 T CA -0.444 61.595 62.100 -0.101 0.000 0.955 91 T CB 0.169 68.981 68.868 -0.094 0.000 0.930 91 T HN 0.413 nan 8.240 nan 0.000 0.451 92 I N 5.151 125.577 120.570 -0.241 0.000 2.331 92 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 92 I C 0.706 176.651 176.117 -0.286 0.000 0.998 92 I CA -0.712 60.375 61.300 -0.355 0.000 1.267 92 I CB 0.804 38.407 38.000 -0.662 0.000 1.386 92 I HN 0.550 nan 8.210 nan 0.000 0.476 93 R N 4.182 124.567 120.500 -0.193 0.000 2.905 93 R HA 0.625 4.965 4.340 -0.000 0.000 0.260 93 R C -0.477 175.773 176.300 -0.084 0.000 1.086 93 R CA -1.061 54.957 56.100 -0.138 0.000 0.978 93 R CB 0.906 31.152 30.300 -0.090 0.000 1.215 93 R HN 0.397 nan 8.270 nan 0.000 0.480 94 K N 0.089 120.444 120.400 -0.075 0.000 3.281 94 K HA -0.152 4.168 4.320 -0.000 0.000 0.295 94 K C -0.204 176.382 176.600 -0.023 0.000 1.233 94 K CA 0.637 56.903 56.287 -0.034 0.000 0.866 94 K CB -1.581 30.933 32.500 0.022 0.000 1.265 94 K HN 0.464 nan 8.250 nan 0.000 0.482 95 L N 0.944 122.108 121.223 -0.099 0.000 2.474 95 L HA 0.106 4.446 4.340 -0.000 0.000 0.259 95 L C 0.877 177.749 176.870 0.002 0.000 1.232 95 L CA 0.159 54.960 54.840 -0.064 0.000 0.821 95 L CB 0.234 42.143 42.059 -0.250 0.000 1.108 95 L HN 0.051 nan 8.230 nan 0.000 0.495 96 K N 0.381 120.920 120.400 0.231 0.000 2.130 96 K HA 0.337 4.657 4.320 -0.000 0.000 0.268 96 K C -1.069 175.617 176.600 0.143 0.000 0.983 96 K CA -0.665 55.711 56.287 0.148 0.000 0.893 96 K CB 1.049 33.672 32.500 0.206 0.000 1.066 96 K HN 0.156 nan 8.250 nan 0.000 0.450 97 Y N 1.460 121.855 120.300 0.160 0.000 2.457 97 Y HA -0.120 4.430 4.550 -0.000 0.000 0.341 97 Y C 1.060 177.041 175.900 0.136 0.000 1.240 97 Y CA 0.322 58.504 58.100 0.137 0.000 1.437 97 Y CB 0.190 38.707 38.460 0.095 0.000 1.328 97 Y HN 0.747 nan 8.280 nan 0.000 0.588 98 N N 0.322 119.228 118.700 0.343 0.000 2.698 98 N HA -0.235 4.505 4.740 -0.000 0.000 0.258 98 N C -0.994 174.612 175.510 0.160 0.000 0.978 98 N CA 1.171 54.357 53.050 0.228 0.000 0.777 98 N CB -0.603 37.990 38.487 0.176 0.000 0.907 98 N HN 0.804 nan 8.380 nan 0.000 0.543 99 T N -2.095 112.560 114.554 0.167 0.000 2.900 99 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 99 T C -0.516 174.180 174.700 -0.006 0.000 1.044 99 T CA -1.038 61.083 62.100 0.034 0.000 0.995 99 T CB 1.607 70.439 68.868 -0.060 0.000 1.072 99 T HN 0.315 nan 8.240 nan 0.000 0.473 100 K N 2.668 122.983 120.400 -0.142 0.000 2.297 100 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 100 K C -1.431 174.879 176.600 -0.483 0.000 1.053 100 K CA -0.508 55.639 56.287 -0.232 0.000 0.940 100 K CB 0.398 32.754 32.500 -0.240 0.000 1.019 100 K HN 0.655 nan 8.250 nan 0.000 0.475 101 Y N 2.476 122.408 120.300 -0.614 0.000 2.468 101 Y HA 0.307 4.857 4.550 -0.000 0.000 0.342 101 Y C -0.811 174.486 175.900 -1.006 0.000 1.021 101 Y CA -0.577 57.075 58.100 -0.748 0.000 1.079 101 Y CB 1.390 39.319 38.460 -0.884 0.000 1.226 101 Y HN 0.462 nan 8.280 nan 0.000 0.460 102 Y N 2.083 122.025 120.300 -0.598 0.000 2.446 102 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 102 Y C -0.869 174.622 175.900 -0.681 0.000 1.055 102 Y CA -1.140 56.479 58.100 -0.803 0.000 1.101 102 Y CB 1.533 39.185 38.460 -1.347 0.000 1.221 102 Y HN 0.487 nan 8.280 nan 0.000 0.460 103 Y N -1.218 118.885 120.300 -0.329 0.000 2.479 103 Y HA 0.712 5.262 4.550 -0.000 0.000 0.338 103 Y C -1.472 174.422 175.900 -0.011 0.000 1.055 103 Y CA -1.387 56.642 58.100 -0.119 0.000 1.023 103 Y CB 1.344 39.831 38.460 0.044 0.000 1.287 103 Y HN 0.574 nan 8.280 nan 0.000 0.447 104 E N 2.704 122.999 120.200 0.157 0.000 2.227 104 E HA 0.738 5.088 4.350 -0.000 0.000 0.268 104 E C -1.482 175.138 176.600 0.034 0.000 0.907 104 E CA -1.297 55.148 56.400 0.074 0.000 0.786 104 E CB 3.076 32.864 29.700 0.147 0.000 1.191 104 E HN 0.554 nan 8.360 nan 0.000 0.411 105 V N 0.863 120.712 119.914 -0.109 0.000 2.876 105 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 105 V C 0.432 176.352 176.094 -0.289 0.000 1.085 105 V CA 0.141 62.191 62.300 -0.417 0.000 0.945 105 V CB 1.852 33.172 31.823 -0.838 0.000 1.017 105 V HN 0.966 nan 8.190 nan 0.000 0.428 106 G N 3.182 111.830 108.800 -0.254 0.000 2.204 106 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 106 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 106 G C 0.477 175.371 174.900 -0.010 0.000 1.062 106 G CA 0.366 45.427 45.100 -0.064 0.000 0.798 106 G HN 0.664 nan 8.290 nan 0.000 0.496 107 L N -0.972 120.251 121.223 0.001 0.000 1.997 107 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 107 L C 3.449 180.342 176.870 0.038 0.000 1.074 107 L CA 3.040 57.897 54.840 0.027 0.000 0.763 107 L CB -1.204 40.881 42.059 0.044 0.000 0.890 107 L HN 0.589 nan 8.230 nan 0.000 0.434 108 R N 0.789 121.319 120.500 0.049 0.000 2.094 108 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 108 R C 1.525 177.867 176.300 0.069 0.000 1.137 108 R CA 2.201 58.334 56.100 0.056 0.000 0.943 108 R CB -1.816 28.521 30.300 0.062 0.000 0.850 108 R HN 0.713 nan 8.270 nan 0.000 0.433 109 N N -0.597 118.154 118.700 0.085 0.000 1.785 109 N HA 0.121 4.861 4.740 -0.000 0.000 0.230 109 N C 0.296 175.861 175.510 0.092 0.000 1.188 109 N CA 0.252 53.379 53.050 0.128 0.000 0.977 109 N CB -0.077 38.516 38.487 0.178 0.000 1.309 109 N HN 0.411 nan 8.380 nan 0.000 0.396 110 T N -0.170 114.436 114.554 0.087 0.000 2.728 110 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 110 T C -0.285 174.427 174.700 0.021 0.000 0.940 110 T CA -0.747 61.386 62.100 0.056 0.000 1.013 110 T CB 0.456 69.364 68.868 0.066 0.000 0.912 110 T HN 0.101 nan 8.240 nan 0.000 0.484 111 T N 4.662 119.219 114.554 0.004 0.000 2.910 111 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 111 T C 0.342 175.010 174.700 -0.054 0.000 1.015 111 T CA -0.679 61.408 62.100 -0.022 0.000 1.094 111 T CB 0.546 69.407 68.868 -0.012 0.000 0.968 111 T HN 0.580 nan 8.240 nan 0.000 0.521 112 R N 1.081 121.529 120.500 -0.087 0.000 2.750 112 R HA 0.597 4.937 4.340 -0.000 0.000 0.281 112 R C -0.494 175.606 176.300 -0.333 0.000 0.972 112 R CA -0.932 55.047 56.100 -0.202 0.000 0.912 112 R CB 2.439 32.668 30.300 -0.118 0.000 1.187 112 R HN 0.471 nan 8.270 nan 0.000 0.464 113 R N 2.672 122.817 120.500 -0.592 0.000 2.599 113 R HA 0.522 4.862 4.340 -0.000 0.000 0.295 113 R C -1.353 174.359 176.300 -0.981 0.000 0.963 113 R CA -0.306 55.456 56.100 -0.562 0.000 0.883 113 R CB 0.958 31.113 30.300 -0.242 0.000 1.171 113 R HN 0.410 nan 8.270 nan 0.000 0.450 114 F N 0.194 119.799 119.950 -0.577 0.000 2.706 114 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 114 F C 0.015 175.526 175.800 -0.482 0.000 1.123 114 F CA -0.632 57.014 58.000 -0.591 0.000 0.978 114 F CB 2.098 40.468 39.000 -1.051 0.000 1.404 114 F HN 0.636 nan 8.300 nan 0.000 0.497 115 S N 0.285 116.017 115.700 0.053 0.000 2.638 115 S HA 0.921 5.391 4.470 -0.000 0.000 0.274 115 S C -1.517 173.230 174.600 0.244 0.000 1.157 115 S CA -0.716 57.447 58.200 -0.062 0.000 0.826 115 S CB 2.573 65.600 63.200 -0.287 0.000 1.139 115 S HN 1.030 nan 8.310 nan 0.000 0.474 116 F N -1.560 118.465 119.950 0.126 0.000 2.719 116 F HA 0.746 5.273 4.527 -0.000 0.000 0.309 116 F C -2.194 173.674 175.800 0.113 0.000 1.138 116 F CA -1.525 56.570 58.000 0.159 0.000 0.943 116 F CB 0.540 39.645 39.000 0.174 0.000 1.304 116 F HN 0.587 nan 8.300 nan 0.000 0.445 117 I N 2.583 123.426 120.570 0.456 0.000 2.382 117 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 117 I C 0.139 176.508 176.117 0.419 0.000 1.007 117 I CA -0.864 60.636 61.300 0.333 0.000 1.142 117 I CB 1.993 40.099 38.000 0.178 0.000 1.289 117 I HN 0.850 nan 8.210 nan 0.000 0.453 118 T N 4.490 119.328 114.554 0.472 0.000 2.903 118 T HA 0.221 4.571 4.350 -0.000 0.000 0.314 118 T C -2.123 172.762 174.700 0.308 0.000 1.078 118 T CA -0.996 61.315 62.100 0.352 0.000 1.114 118 T CB 0.489 69.551 68.868 0.323 0.000 0.987 118 T HN 0.349 nan 8.240 nan 0.000 0.548 119 P HA 0.335 nan 4.420 nan 0.000 0.276 119 P C -2.658 174.828 177.300 0.310 0.000 1.261 119 P CA -1.817 61.446 63.100 0.272 0.000 0.800 119 P CB -0.115 31.624 31.700 0.066 0.000 1.066 120 P HA 0.141 nan 4.420 nan 0.000 0.276 120 P C -0.161 177.053 177.300 -0.144 0.000 1.252 120 P CA -0.314 62.848 63.100 0.104 0.000 0.802 120 P CB 0.520 32.263 31.700 0.071 0.000 1.035 121 Q N 0.621 120.043 119.800 -0.630 0.000 2.428 121 Q HA 0.073 4.413 4.340 -0.000 0.000 0.276 121 Q C -0.013 175.739 176.000 -0.413 0.000 1.059 121 Q CA 0.020 55.133 55.803 -1.150 0.000 0.923 121 Q CB 0.177 28.295 28.738 -1.034 0.000 1.283 121 Q HN 0.540 nan 8.270 nan 0.000 0.447 122 T N 0.568 114.957 114.554 -0.275 0.000 2.928 122 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 122 T C 0.245 174.903 174.700 -0.071 0.000 1.035 122 T CA -0.069 61.975 62.100 -0.094 0.000 1.145 122 T CB 0.954 69.807 68.868 -0.026 0.000 0.963 122 T HN 0.689 nan 8.240 nan 0.000 0.545 123 G N 1.596 110.385 108.800 -0.017 0.000 2.660 123 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 123 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 123 G C -0.004 174.910 174.900 0.023 0.000 1.432 123 G CA -0.803 44.293 45.100 -0.007 0.000 0.807 123 G HN 0.685 nan 8.290 nan 0.000 0.485 124 L N -0.335 120.881 121.223 -0.011 0.000 2.056 124 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 124 L C 1.276 178.113 176.870 -0.056 0.000 1.078 124 L CA 1.908 56.709 54.840 -0.065 0.000 0.749 124 L CB 0.015 41.974 42.059 -0.167 0.000 0.901 124 L HN 0.527 nan 8.230 nan 0.000 0.433 125 D N -0.823 119.558 120.400 -0.032 0.000 2.559 125 D HA 0.148 4.788 4.640 -0.000 0.000 0.234 125 D C -0.192 176.147 176.300 0.064 0.000 1.226 125 D CA 0.012 54.020 54.000 0.014 0.000 0.830 125 D CB 0.581 41.363 40.800 -0.029 0.000 1.028 125 D HN 0.014 nan 8.370 nan 0.000 0.492 126 V N 4.296 124.258 119.914 0.080 0.000 2.479 126 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 126 V C -1.760 174.414 176.094 0.133 0.000 1.031 126 V CA -0.856 61.495 62.300 0.086 0.000 1.038 126 V CB 0.706 32.567 31.823 0.063 0.000 0.981 126 V HN 0.046 nan 8.190 nan 0.000 0.478 127 P HA 0.357 nan 4.420 nan 0.000 0.278 127 P C -1.335 176.061 177.300 0.159 0.000 1.238 127 P CA -0.279 62.885 63.100 0.106 0.000 0.794 127 P CB 1.081 32.814 31.700 0.056 0.000 0.955 128 Y N -0.292 119.950 120.300 -0.097 0.000 2.521 128 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 128 Y C -1.022 174.709 175.900 -0.281 0.000 1.176 128 Y CA -0.367 57.603 58.100 -0.216 0.000 1.079 128 Y CB 1.913 40.191 38.460 -0.302 0.000 1.341 128 Y HN 0.436 nan 8.280 nan 0.000 0.456 129 T N 5.224 119.447 114.554 -0.551 0.000 2.815 129 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 129 T C -1.398 173.133 174.700 -0.283 0.000 1.000 129 T CA -0.208 61.711 62.100 -0.302 0.000 0.958 129 T CB -0.133 68.605 68.868 -0.216 0.000 0.944 129 T HN 0.312 nan 8.240 nan 0.000 0.442 130 F N 2.676 122.700 119.950 0.123 0.000 2.397 130 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 130 F C 1.254 177.106 175.800 0.087 0.000 1.090 130 F CA -0.403 57.682 58.000 0.141 0.000 1.065 130 F CB 1.522 40.624 39.000 0.171 0.000 1.184 130 F HN 0.766 nan 8.300 nan 0.000 0.499 131 G N 1.903 110.844 108.800 0.235 0.000 2.412 131 G HA2 0.656 4.616 3.960 -0.000 0.000 0.318 131 G HA3 0.656 4.616 3.960 -0.000 0.000 0.318 131 G C -1.592 173.216 174.900 -0.154 0.000 1.146 131 G CA -0.633 44.508 45.100 0.068 0.000 0.882 131 G HN 0.545 nan 8.290 nan 0.000 0.501 132 L N 1.410 122.540 121.223 -0.154 0.000 2.372 132 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 132 L C -0.576 176.193 176.870 -0.168 0.000 0.989 132 L CA -0.294 54.402 54.840 -0.240 0.000 0.841 132 L CB 1.707 43.611 42.059 -0.260 0.000 1.225 132 L HN 0.319 nan 8.230 nan 0.000 0.414 133 I N 2.220 122.628 120.570 -0.269 0.000 2.533 133 I HA 0.728 4.897 4.170 -0.000 0.000 0.290 133 I C -0.019 175.835 176.117 -0.439 0.000 1.056 133 I CA -0.554 60.619 61.300 -0.213 0.000 1.057 133 I CB 2.358 40.240 38.000 -0.197 0.000 1.240 133 I HN 0.606 nan 8.210 nan 0.000 0.423 134 G N 2.046 110.676 108.800 -0.283 0.000 2.682 134 G HA2 0.527 4.487 3.960 -0.000 0.000 0.300 134 G HA3 0.527 4.487 3.960 -0.000 0.000 0.300 134 G C -1.098 173.761 174.900 -0.067 0.000 1.391 134 G CA -0.437 44.442 45.100 -0.369 0.000 0.990 134 G HN 0.716 nan 8.290 nan 0.000 0.501 135 D N -0.139 120.296 120.400 0.059 0.000 2.697 135 D HA -0.184 4.456 4.640 -0.000 0.000 0.238 135 D C 1.417 177.932 176.300 0.359 0.000 1.152 135 D CA 0.653 54.873 54.000 0.367 0.000 0.666 135 D CB -0.641 40.315 40.800 0.259 0.000 1.037 135 D HN 0.354 nan 8.370 nan 0.000 0.423 136 L N 0.241 121.829 121.223 0.610 0.000 1.955 136 L HA 0.077 4.417 4.340 -0.000 0.000 0.213 136 L C 1.771 178.941 176.870 0.500 0.000 1.072 136 L CA 2.963 58.189 54.840 0.644 0.000 0.755 136 L CB -0.969 41.743 42.059 1.089 0.000 0.888 136 L HN 0.678 nan 8.230 nan 0.000 0.432 137 G N -0.961 108.238 108.800 0.666 0.000 2.642 137 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 137 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 137 G C -0.180 175.073 174.900 0.588 0.000 1.338 137 G CA 0.274 45.628 45.100 0.425 0.000 0.883 137 G HN 0.953 nan 8.290 nan 0.000 0.570 138 Q N -1.274 118.694 119.800 0.280 0.000 2.275 138 Q HA 0.530 4.870 4.340 -0.000 0.000 0.314 138 Q C 0.211 176.139 176.000 -0.121 0.000 0.851 138 Q CA 0.246 56.116 55.803 0.112 0.000 1.083 138 Q CB 0.379 29.304 28.738 0.313 0.000 1.341 138 Q HN 1.360 nan 8.270 nan 0.000 0.402 139 S N -0.995 114.618 115.700 -0.146 0.000 2.713 139 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 139 S C 0.547 174.977 174.600 -0.284 0.000 1.161 139 S CA -0.622 57.449 58.200 -0.216 0.000 0.999 139 S CB 0.345 63.469 63.200 -0.126 0.000 1.039 139 S HN 0.237 nan 8.310 nan 0.000 0.548 140 F N 1.110 120.985 119.950 -0.125 0.000 2.154 140 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 140 F C 2.275 177.990 175.800 -0.142 0.000 1.087 140 F CA 1.694 59.617 58.000 -0.128 0.000 1.274 140 F CB -0.645 38.305 39.000 -0.082 0.000 1.009 140 F HN 0.596 nan 8.300 nan 0.000 0.485 141 D N -0.436 119.935 120.400 -0.048 0.000 2.144 141 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 141 D C 2.320 178.498 176.300 -0.203 0.000 0.984 141 D CA 1.608 55.462 54.000 -0.243 0.000 0.834 141 D CB -0.310 40.065 40.800 -0.710 0.000 0.955 141 D HN 0.240 nan 8.370 nan 0.000 0.465 142 S N 1.083 116.696 115.700 -0.146 0.000 2.370 142 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 142 S C 1.744 176.474 174.600 0.218 0.000 1.033 142 S CA 1.037 59.268 58.200 0.052 0.000 1.011 142 S CB -0.313 62.969 63.200 0.137 0.000 0.852 142 S HN 0.231 nan 8.310 nan 0.000 0.457 143 N N 1.066 119.844 118.700 0.131 0.000 2.166 143 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 143 N C 1.598 177.219 175.510 0.186 0.000 1.019 143 N CA 1.734 54.923 53.050 0.232 0.000 0.856 143 N CB -0.549 37.978 38.487 0.066 0.000 0.993 143 N HN 0.321 nan 8.380 nan 0.000 0.426 144 T N -0.859 113.758 114.554 0.105 0.000 2.701 144 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 144 T C 1.716 176.448 174.700 0.053 0.000 1.040 144 T CA 1.839 63.990 62.100 0.085 0.000 1.147 144 T CB -0.795 68.073 68.868 0.000 0.000 0.865 144 T HN 0.299 nan 8.240 nan 0.000 0.426 145 T N 2.673 117.227 114.554 0.000 0.000 2.635 145 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 145 T C 1.882 176.619 174.700 0.062 0.000 1.040 145 T CA 1.121 63.228 62.100 0.012 0.000 1.156 145 T CB -0.588 68.318 68.868 0.064 0.000 0.863 145 T HN 0.090 nan 8.240 nan 0.000 0.430 146 L N 1.185 122.491 121.223 0.138 0.000 2.079 146 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 146 L C 2.476 179.439 176.870 0.155 0.000 1.081 146 L CA 1.625 56.557 54.840 0.153 0.000 0.752 146 L CB -0.925 41.223 42.059 0.148 0.000 0.896 146 L HN 0.130 nan 8.230 nan 0.000 0.433 147 S N -1.320 114.479 115.700 0.166 0.000 2.348 147 S HA -0.207 4.263 4.470 -0.000 0.000 0.221 147 S C 1.851 176.532 174.600 0.136 0.000 1.033 147 S CA 1.307 59.596 58.200 0.150 0.000 1.010 147 S CB -0.661 62.645 63.200 0.177 0.000 0.891 147 S HN 0.626 nan 8.310 nan 0.000 0.442 148 H N -1.159 117.909 119.070 -0.004 0.000 2.387 148 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 148 H C 2.125 177.385 175.328 -0.114 0.000 1.099 148 H CA 1.800 57.842 56.048 -0.010 0.000 1.315 148 H CB -0.208 29.608 29.762 0.090 0.000 1.380 148 H HN 0.452 nan 8.280 nan 0.000 0.513 149 Y N 2.058 122.175 120.300 -0.305 0.000 2.200 149 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 149 Y C 2.137 177.962 175.900 -0.125 0.000 1.137 149 Y CA 1.428 59.286 58.100 -0.403 0.000 1.163 149 Y CB -0.096 38.113 38.460 -0.418 0.000 0.988 149 Y HN 0.163 nan 8.280 nan 0.000 0.518 150 E N -0.108 119.990 120.200 -0.170 0.000 2.106 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 150 E C 1.867 178.353 176.600 -0.191 0.000 0.984 150 E CA 1.339 57.623 56.400 -0.193 0.000 0.806 150 E CB -0.181 29.497 29.700 -0.037 0.000 0.750 150 E HN 0.479 nan 8.360 nan 0.000 0.458 151 L N 0.854 121.993 121.223 -0.139 0.000 2.591 151 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 151 L C 1.137 177.926 176.870 -0.134 0.000 1.133 151 L CA -0.409 54.353 54.840 -0.129 0.000 0.880 151 L CB 0.117 42.103 42.059 -0.122 0.000 1.033 151 L HN -0.069 nan 8.230 nan 0.000 0.450 152 S N 1.711 117.323 115.700 -0.147 0.000 2.626 152 S HA 0.010 4.480 4.470 -0.000 0.000 0.303 152 S C -0.720 173.810 174.600 -0.117 0.000 1.256 152 S CA -1.103 57.035 58.200 -0.104 0.000 1.069 152 S CB 0.628 63.774 63.200 -0.091 0.000 0.807 152 S HN 0.113 nan 8.310 nan 0.000 0.500 153 P HA -0.168 nan 4.420 nan 0.000 0.215 153 P C -0.309 176.937 177.300 -0.090 0.000 1.157 153 P CA 1.354 64.404 63.100 -0.084 0.000 0.874 153 P CB -0.199 31.460 31.700 -0.068 0.000 0.790 154 K N 1.686 122.033 120.400 -0.088 0.000 2.219 154 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 154 K C -0.231 176.293 176.600 -0.127 0.000 1.104 154 K CA -0.860 55.371 56.287 -0.094 0.000 0.925 154 K CB -0.040 32.414 32.500 -0.077 0.000 1.261 154 K HN -0.051 nan 8.250 nan 0.000 0.445 155 K N 1.180 121.490 120.400 -0.151 0.000 2.447 155 K HA 0.122 4.441 4.320 -0.000 0.000 0.281 155 K C 0.370 176.846 176.600 -0.208 0.000 1.031 155 K CA -0.272 55.893 56.287 -0.204 0.000 1.019 155 K CB 0.209 32.604 32.500 -0.176 0.000 0.918 155 K HN 0.588 nan 8.250 nan 0.000 0.476 156 G N 2.131 110.780 108.800 -0.251 0.000 2.432 156 G HA2 0.123 4.083 3.960 -0.000 0.000 0.257 156 G HA3 0.123 4.083 3.960 -0.000 0.000 0.257 156 G C -0.304 174.551 174.900 -0.075 0.000 1.238 156 G CA -0.774 44.277 45.100 -0.082 0.000 0.838 156 G HN 0.770 nan 8.290 nan 0.000 0.547 157 Q N -0.254 119.446 119.800 -0.168 0.000 2.281 157 Q HA 0.180 4.520 4.340 -0.000 0.000 0.215 157 Q C -0.013 176.037 176.000 0.083 0.000 0.867 157 Q CA 0.503 56.207 55.803 -0.165 0.000 0.940 157 Q CB 0.991 29.362 28.738 -0.611 0.000 1.111 157 Q HN 0.487 nan 8.270 nan 0.000 0.513 158 T N -0.024 114.629 114.554 0.165 0.000 2.957 158 T HA 0.327 4.677 4.350 -0.000 0.000 0.336 158 T C -1.312 173.494 174.700 0.177 0.000 1.462 158 T CA -0.542 61.722 62.100 0.274 0.000 1.073 158 T CB 2.333 71.481 68.868 0.468 0.000 1.319 158 T HN -0.196 nan 8.240 nan 0.000 0.485 159 V N 3.274 123.126 119.914 -0.102 0.000 2.483 159 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 159 V C -0.449 175.469 176.094 -0.293 0.000 1.035 159 V CA -0.839 61.184 62.300 -0.461 0.000 0.896 159 V CB 1.610 32.567 31.823 -1.443 0.000 0.986 159 V HN 0.671 nan 8.190 nan 0.000 0.447 160 L N 4.976 126.049 121.223 -0.251 0.000 2.277 160 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 160 L C -0.800 175.976 176.870 -0.157 0.000 1.028 160 L CA -0.159 54.570 54.840 -0.185 0.000 0.835 160 L CB 0.873 42.764 42.059 -0.280 0.000 1.215 160 L HN 0.533 nan 8.230 nan 0.000 0.425 161 F N 3.313 123.172 119.950 -0.152 0.000 2.391 161 F HA 0.219 4.746 4.527 -0.000 0.000 0.359 161 F C 0.726 176.623 175.800 0.161 0.000 1.122 161 F CA -0.099 57.916 58.000 0.025 0.000 1.120 161 F CB 1.549 40.673 39.000 0.208 0.000 1.142 161 F HN 0.123 nan 8.300 nan 0.000 0.483 162 V N 6.093 125.880 119.914 -0.212 0.000 3.563 162 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 162 V C 0.544 176.766 176.094 0.214 0.000 1.290 162 V CA 1.116 63.425 62.300 0.016 0.000 1.201 162 V CB -0.880 30.931 31.823 -0.020 0.000 1.045 162 V HN 1.079 nan 8.190 nan 0.000 0.425 163 G N -0.041 108.917 108.800 0.263 0.000 2.484 163 G HA2 0.096 4.056 3.960 -0.000 0.000 0.685 163 G HA3 0.096 4.056 3.960 -0.000 0.000 0.685 163 G C -0.818 174.292 174.900 0.350 0.000 1.294 163 G CA -0.511 44.815 45.100 0.376 0.000 0.879 163 G HN 0.289 nan 8.290 nan 0.000 0.646 164 D N -0.745 119.714 120.400 0.098 0.000 4.161 164 D HA -0.113 4.527 4.640 -0.000 0.000 0.246 164 D C 1.162 177.581 176.300 0.200 0.000 1.064 164 D CA 1.211 55.195 54.000 -0.026 0.000 1.187 164 D CB -0.807 40.048 40.800 0.091 0.000 0.871 164 D HN 0.564 nan 8.370 nan 0.000 0.413 165 L N 1.569 122.698 121.223 -0.157 0.000 2.046 165 L HA 0.030 4.370 4.340 -0.000 0.000 0.203 165 L C 2.672 178.885 176.870 -1.095 0.000 1.111 165 L CA 1.945 56.410 54.840 -0.625 0.000 0.769 165 L CB -1.165 40.205 42.059 -1.149 0.000 0.914 165 L HN 0.494 nan 8.230 nan 0.000 0.448 166 S N -2.882 111.907 115.700 -1.519 0.000 2.439 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 166 S C 0.692 175.024 174.600 -0.446 0.000 1.029 166 S CA 0.252 57.690 58.200 -1.271 0.000 0.946 166 S CB -0.443 61.755 63.200 -1.671 0.000 0.797 166 S HN 0.365 nan 8.310 nan 0.000 0.504 167 Y N 0.013 119.938 120.300 -0.625 0.000 4.490 167 Y HA -0.292 4.258 4.550 -0.000 0.000 0.233 167 Y C 1.591 177.319 175.900 -0.286 0.000 1.101 167 Y CA -0.093 57.771 58.100 -0.394 0.000 2.010 167 Y CB -2.023 36.286 38.460 -0.252 0.000 1.622 167 Y HN 0.450 nan 8.280 nan 0.000 0.675 168 A N 0.390 122.959 122.820 -0.418 0.000 2.125 168 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 168 A C 1.956 179.479 177.584 -0.101 0.000 1.156 168 A CA 1.552 53.415 52.037 -0.291 0.000 0.671 168 A CB -0.372 18.218 19.000 -0.684 0.000 0.794 168 A HN 0.596 nan 8.150 nan 0.000 0.459 169 D N -0.373 119.891 120.400 -0.226 0.000 2.378 169 D HA -0.119 4.521 4.640 -0.000 0.000 0.227 169 D C 1.509 177.620 176.300 -0.315 0.000 1.012 169 D CA 0.419 54.120 54.000 -0.498 0.000 0.905 169 D CB -0.429 40.016 40.800 -0.592 0.000 0.895 169 D HN 0.521 nan 8.370 nan 0.000 0.532 170 R N -0.933 119.495 120.500 -0.120 0.000 2.246 170 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 170 R C 0.153 176.302 176.300 -0.252 0.000 0.984 170 R CA 0.099 56.076 56.100 -0.205 0.000 1.015 170 R CB 0.016 30.115 30.300 -0.334 0.000 0.930 170 R HN 0.203 nan 8.270 nan 0.000 0.475 171 Y N 1.885 122.119 120.300 -0.111 0.000 2.326 171 Y HA 0.181 4.731 4.550 -0.000 0.000 0.324 171 Y C -1.758 174.143 175.900 0.003 0.000 1.291 171 Y CA -2.913 55.154 58.100 -0.055 0.000 1.348 171 Y CB 0.014 38.441 38.460 -0.056 0.000 1.294 171 Y HN -0.076 nan 8.280 nan 0.000 0.525 172 P HA -0.078 nan 4.420 nan 0.000 0.263 172 P C -0.827 176.571 177.300 0.164 0.000 1.195 172 P CA 0.463 63.637 63.100 0.124 0.000 0.762 172 P CB 0.247 32.005 31.700 0.096 0.000 0.799 173 N N 1.675 120.460 118.700 0.142 0.000 2.741 173 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 173 N C -0.170 175.529 175.510 0.315 0.000 1.115 173 N CA 0.421 53.544 53.050 0.120 0.000 0.724 173 N CB -1.932 36.625 38.487 0.117 0.000 1.090 173 N HN 0.719 nan 8.380 nan 0.000 0.558 174 H N -1.917 117.218 119.070 0.107 0.000 2.731 174 H HA -0.200 4.356 4.556 -0.000 0.000 0.305 174 H C -0.088 175.209 175.328 -0.051 0.000 1.132 174 H CA 0.454 56.520 56.048 0.030 0.000 1.148 174 H CB -1.046 28.676 29.762 -0.066 0.000 1.379 174 H HN 0.427 nan 8.280 nan 0.000 0.398 175 D N 1.248 121.722 120.400 0.124 0.000 7.612 175 D HA -0.168 4.472 4.640 -0.000 0.000 0.171 175 D C 0.941 177.120 176.300 -0.202 0.000 1.375 175 D CA 0.692 54.681 54.000 -0.019 0.000 0.857 175 D CB -0.413 40.352 40.800 -0.059 0.000 1.630 175 D HN 0.594 nan 8.370 nan 0.000 0.943 176 N N 1.866 120.337 118.700 -0.380 0.000 2.588 176 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 176 N C 1.687 176.935 175.510 -0.436 0.000 1.094 176 N CA 0.098 52.808 53.050 -0.566 0.000 0.921 176 N CB 0.399 38.071 38.487 -1.358 0.000 0.959 176 N HN 0.259 nan 8.380 nan 0.000 0.448 177 V N 1.042 120.787 119.914 -0.281 0.000 2.490 177 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 177 V C 2.179 178.162 176.094 -0.185 0.000 1.061 177 V CA 1.303 63.545 62.300 -0.096 0.000 1.064 177 V CB -0.336 31.448 31.823 -0.066 0.000 0.670 177 V HN 0.279 nan 8.190 nan 0.000 0.461 178 R N -1.569 118.737 120.500 -0.323 0.000 2.280 178 R HA -0.107 4.233 4.340 -0.000 0.000 0.207 178 R C 1.868 178.013 176.300 -0.258 0.000 1.043 178 R CA 0.791 56.640 56.100 -0.417 0.000 1.006 178 R CB -0.546 29.360 30.300 -0.658 0.000 0.885 178 R HN 0.636 nan 8.270 nan 0.000 0.467 179 W N 0.694 121.909 121.300 -0.142 0.000 2.494 179 W HA -0.039 4.621 4.660 -0.000 0.000 0.286 179 W C 1.681 178.251 176.519 0.085 0.000 1.218 179 W CA 0.305 57.641 57.345 -0.014 0.000 1.313 179 W CB 0.169 29.603 29.460 -0.043 0.000 1.105 179 W HN 0.036 nan 8.180 nan 0.000 0.561 180 D N -0.429 120.118 120.400 0.246 0.000 2.097 180 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 180 D C 2.172 178.540 176.300 0.112 0.000 0.984 180 D CA 2.433 56.541 54.000 0.181 0.000 0.826 180 D CB -1.000 39.874 40.800 0.123 0.000 0.973 180 D HN 0.197 nan 8.370 nan 0.000 0.460 181 T N -1.746 112.761 114.554 -0.078 0.000 2.746 181 T HA -0.220 4.129 4.350 -0.000 0.000 0.267 181 T C 1.937 176.662 174.700 0.041 0.000 1.039 181 T CA 0.946 62.843 62.100 -0.338 0.000 1.142 181 T CB -0.945 67.186 68.868 -1.228 0.000 0.866 181 T HN 0.225 nan 8.240 nan 0.000 0.444 182 W N 2.386 123.680 121.300 -0.010 0.000 2.374 182 W HA 0.135 4.795 4.660 -0.000 0.000 0.288 182 W C 2.515 179.193 176.519 0.265 0.000 1.218 182 W CA 1.121 58.615 57.345 0.248 0.000 1.245 182 W CB -0.618 28.912 29.460 0.116 0.000 1.126 182 W HN 0.371 nan 8.180 nan 0.000 0.545 183 G N -0.009 109.043 108.800 0.420 0.000 2.402 183 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 183 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 183 G C 1.574 176.554 174.900 0.133 0.000 1.162 183 G CA 0.852 46.109 45.100 0.263 0.000 0.777 183 G HN 0.249 nan 8.290 nan 0.000 0.539 184 R N -0.834 119.784 120.500 0.198 0.000 2.090 184 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 184 R C 2.282 178.716 176.300 0.223 0.000 1.110 184 R CA 0.975 57.200 56.100 0.208 0.000 0.973 184 R CB -0.528 29.926 30.300 0.256 0.000 0.869 184 R HN 0.399 nan 8.270 nan 0.000 0.440 185 F N 2.327 122.356 119.950 0.131 0.000 2.069 185 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 185 F C 2.226 177.945 175.800 -0.136 0.000 1.113 185 F CA 2.088 60.114 58.000 0.042 0.000 1.214 185 F CB -0.857 38.233 39.000 0.150 0.000 0.978 185 F HN -0.025 nan 8.300 nan 0.000 0.474 186 T N -2.384 111.710 114.554 -0.767 0.000 3.088 186 T HA -0.064 4.286 4.350 -0.000 0.000 0.259 186 T C 1.786 176.190 174.700 -0.494 0.000 1.122 186 T CA 0.817 62.342 62.100 -0.958 0.000 1.095 186 T CB -0.652 67.409 68.868 -1.344 0.000 0.930 186 T HN 0.584 nan 8.240 nan 0.000 0.508 187 E N 2.272 122.323 120.200 -0.248 0.000 2.147 187 E HA -0.301 4.048 4.350 -0.000 0.000 0.199 187 E C 2.379 178.988 176.600 0.015 0.000 1.005 187 E CA 1.342 57.684 56.400 -0.097 0.000 0.810 187 E CB -0.223 29.485 29.700 0.014 0.000 0.736 187 E HN 0.743 nan 8.360 nan 0.000 0.460 188 R N -0.014 120.523 120.500 0.061 0.000 2.303 188 R HA -0.086 4.254 4.340 -0.000 0.000 0.225 188 R C 1.989 178.466 176.300 0.296 0.000 1.114 188 R CA 1.598 57.827 56.100 0.214 0.000 1.007 188 R CB -0.144 30.233 30.300 0.129 0.000 0.861 188 R HN 0.030 nan 8.270 nan 0.000 0.471 189 S N -0.180 115.627 115.700 0.178 0.000 2.979 189 S HA 0.049 4.519 4.470 -0.000 0.000 0.243 189 S C 1.706 176.457 174.600 0.251 0.000 1.036 189 S CA 0.230 58.618 58.200 0.314 0.000 0.846 189 S CB 0.091 63.553 63.200 0.436 0.000 0.806 189 S HN 0.148 nan 8.310 nan 0.000 0.568 190 V N 2.923 122.735 119.914 -0.170 0.000 2.828 190 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 190 V C 2.536 178.581 176.094 -0.081 0.000 1.101 190 V CA 1.618 63.698 62.300 -0.367 0.000 1.123 190 V CB -1.525 29.883 31.823 -0.691 0.000 0.704 190 V HN 0.569 nan 8.190 nan 0.000 0.493 191 A N -1.439 121.317 122.820 -0.106 0.000 2.072 191 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 191 A C 1.897 179.342 177.584 -0.233 0.000 1.156 191 A CA 0.845 52.696 52.037 -0.309 0.000 0.701 191 A CB -0.353 18.224 19.000 -0.705 0.000 0.816 191 A HN 0.560 nan 8.150 nan 0.000 0.458 192 Y N -0.255 120.168 120.300 0.206 0.000 2.507 192 Y HA 0.200 4.750 4.550 -0.000 0.000 0.263 192 Y C 0.960 177.031 175.900 0.285 0.000 1.093 192 Y CA 0.526 58.789 58.100 0.272 0.000 1.285 192 Y CB 0.443 39.032 38.460 0.216 0.000 1.115 192 Y HN 0.548 nan 8.280 nan 0.000 0.533 193 Q N 0.310 120.344 119.800 0.390 0.000 2.340 193 Q HA 0.430 4.770 4.340 -0.000 0.000 0.276 193 Q C -3.267 172.947 176.000 0.356 0.000 1.048 193 Q CA -2.431 53.584 55.803 0.354 0.000 0.832 193 Q CB 3.150 32.109 28.738 0.368 0.000 1.373 193 Q HN -0.195 nan 8.270 nan 0.000 0.409 194 P HA 0.084 nan 4.420 nan 0.000 0.269 194 P C -1.256 176.290 177.300 0.410 0.000 1.215 194 P CA 0.092 63.339 63.100 0.245 0.000 0.780 194 P CB 0.409 32.183 31.700 0.123 0.000 0.898 195 W N 1.455 122.646 121.300 -0.182 0.000 2.739 195 W HA 0.338 4.997 4.660 -0.000 0.000 0.331 195 W C -0.517 175.633 176.519 -0.616 0.000 1.049 195 W CA -0.543 56.537 57.345 -0.442 0.000 1.234 195 W CB 1.132 30.084 29.460 -0.845 0.000 1.404 195 W HN 0.101 nan 8.180 nan 0.000 0.477 196 I N 3.013 123.476 120.570 -0.177 0.000 2.312 196 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 196 I C -0.292 175.857 176.117 0.053 0.000 1.031 196 I CA -1.458 59.827 61.300 -0.026 0.000 1.293 196 I CB -0.503 37.544 38.000 0.078 0.000 1.403 196 I HN 0.372 nan 8.210 nan 0.000 0.484 197 W N 5.629 127.222 121.300 0.489 0.000 2.272 197 W HA 0.419 5.079 4.660 -0.000 0.000 0.318 197 W C 0.368 177.187 176.519 0.499 0.000 1.255 197 W CA -0.372 57.281 57.345 0.514 0.000 1.200 197 W CB 0.828 30.596 29.460 0.514 0.000 1.170 197 W HN 0.343 nan 8.180 nan 0.000 0.549 198 T N 2.395 117.370 114.554 0.701 0.000 2.848 198 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 198 T C -0.338 174.556 174.700 0.323 0.000 0.995 198 T CA -0.656 61.709 62.100 0.443 0.000 0.970 198 T CB 1.329 70.393 68.868 0.328 0.000 0.976 198 T HN 0.488 nan 8.240 nan 0.000 0.441 199 A N 2.368 125.282 122.820 0.156 0.000 2.328 199 A HA 0.755 5.075 4.320 -0.000 0.000 0.284 199 A C 0.709 178.277 177.584 -0.027 0.000 1.160 199 A CA -0.368 51.574 52.037 -0.158 0.000 0.818 199 A CB 0.197 18.995 19.000 -0.338 0.000 1.087 199 A HN 0.956 nan 8.150 nan 0.000 0.504 200 G N 0.663 109.345 108.800 -0.197 0.000 2.601 200 G HA2 0.395 4.355 3.960 -0.000 0.000 0.317 200 G HA3 0.395 4.355 3.960 -0.000 0.000 0.317 200 G C 0.741 175.430 174.900 -0.352 0.000 1.246 200 G CA -0.068 44.719 45.100 -0.521 0.000 1.012 200 G HN 0.787 nan 8.290 nan 0.000 0.494 201 N N -0.769 117.589 118.700 -0.570 0.000 2.364 201 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 201 N C 0.951 176.143 175.510 -0.529 0.000 1.022 201 N CA 1.120 53.703 53.050 -0.778 0.000 0.883 201 N CB -0.288 37.742 38.487 -0.762 0.000 0.965 201 N HN 0.583 nan 8.380 nan 0.000 0.438 202 H N -0.271 118.575 119.070 -0.372 0.000 2.547 202 H HA 0.148 4.704 4.556 -0.000 0.000 0.266 202 H C 0.586 175.767 175.328 -0.245 0.000 0.988 202 H CA 0.382 56.215 56.048 -0.358 0.000 1.147 202 H CB 0.623 30.014 29.762 -0.620 0.000 1.365 202 H HN 0.346 nan 8.280 nan 0.000 0.589 203 E N -0.059 120.079 120.200 -0.103 0.000 2.452 203 E HA 0.082 4.432 4.350 -0.000 0.000 0.197 203 E C 1.984 178.621 176.600 0.063 0.000 1.022 203 E CA -0.115 56.318 56.400 0.054 0.000 0.890 203 E CB 0.366 29.980 29.700 -0.142 0.000 0.918 203 E HN 0.391 nan 8.360 nan 0.000 0.496 204 I N 1.183 121.620 120.570 -0.220 0.000 2.127 204 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 204 I C 0.325 176.301 176.117 -0.235 0.000 1.075 204 I CA 0.971 61.904 61.300 -0.612 0.000 1.334 204 I CB -0.277 37.400 38.000 -0.539 0.000 1.040 204 I HN 0.099 nan 8.210 nan 0.000 0.405 205 E N 0.597 120.794 120.200 -0.006 0.000 2.228 205 E HA -0.276 4.074 4.350 -0.000 0.000 0.213 205 E C -0.390 176.394 176.600 0.306 0.000 1.282 205 E CA 0.057 56.626 56.400 0.282 0.000 0.707 205 E CB -1.656 28.273 29.700 0.382 0.000 1.150 205 E HN 0.317 nan 8.360 nan 0.000 0.362 206 F N 1.146 121.112 119.950 0.026 0.000 2.405 206 F HA 0.420 4.946 4.527 -0.000 0.000 0.358 206 F C 0.189 176.002 175.800 0.021 0.000 1.151 206 F CA -0.712 57.274 58.000 -0.023 0.000 1.161 206 F CB 0.610 39.552 39.000 -0.097 0.000 1.245 206 F HN 0.090 nan 8.300 nan 0.000 0.545 207 A N 8.498 131.092 122.820 -0.377 0.000 2.842 207 A HA 0.486 4.805 4.320 -0.000 0.000 0.339 207 A C -2.226 175.040 177.584 -0.529 0.000 1.177 207 A CA -1.268 50.515 52.037 -0.425 0.000 0.797 207 A CB 0.138 18.941 19.000 -0.328 0.000 1.094 207 A HN 0.532 nan 8.150 nan 0.000 0.474 208 P HA -0.173 nan 4.420 nan 0.000 0.216 208 P C 0.959 178.084 177.300 -0.291 0.000 1.150 208 P CA 1.449 64.265 63.100 -0.473 0.000 0.837 208 P CB 0.301 31.721 31.700 -0.467 0.000 0.786 209 E N 0.258 120.294 120.200 -0.272 0.000 2.130 209 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 209 E C 1.577 178.043 176.600 -0.224 0.000 0.998 209 E CA 1.153 57.430 56.400 -0.206 0.000 0.806 209 E CB -1.147 28.439 29.700 -0.189 0.000 0.738 209 E HN 0.459 nan 8.360 nan 0.000 0.459 210 I N -2.932 117.453 120.570 -0.308 0.000 3.736 210 I HA 0.317 4.487 4.170 -0.000 0.000 0.338 210 I C 0.179 176.188 176.117 -0.181 0.000 1.558 210 I CA -0.442 60.662 61.300 -0.328 0.000 1.147 210 I CB 0.037 37.607 38.000 -0.717 0.000 1.275 210 I HN -0.074 nan 8.210 nan 0.000 0.454 211 N N 2.847 121.445 118.700 -0.171 0.000 2.721 211 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 211 N C -0.542 174.854 175.510 -0.191 0.000 1.072 211 N CA 0.907 53.875 53.050 -0.136 0.000 0.710 211 N CB -0.292 38.161 38.487 -0.056 0.000 0.993 211 N HN 0.597 nan 8.380 nan 0.000 0.547 212 E N 0.086 120.107 120.200 -0.299 0.000 2.376 212 E HA 0.197 4.547 4.350 -0.000 0.000 0.236 212 E C 0.913 177.403 176.600 -0.183 0.000 0.962 212 E CA -0.160 56.039 56.400 -0.335 0.000 0.768 212 E CB 0.494 29.756 29.700 -0.731 0.000 1.236 212 E HN 0.388 nan 8.360 nan 0.000 0.431 213 T N -1.490 113.034 114.554 -0.049 0.000 3.105 213 T HA 0.160 4.509 4.350 -0.000 0.000 0.253 213 T C 0.539 175.374 174.700 0.224 0.000 1.047 213 T CA -0.315 61.866 62.100 0.135 0.000 0.944 213 T CB 0.327 69.282 68.868 0.145 0.000 1.016 213 T HN 0.133 nan 8.240 nan 0.000 0.544 214 E N 2.804 123.092 120.200 0.147 0.000 2.046 214 E HA 0.323 4.673 4.350 -0.000 0.000 0.279 214 E C -2.665 174.010 176.600 0.125 0.000 0.989 214 E CA -2.707 53.775 56.400 0.137 0.000 0.798 214 E CB 0.844 30.629 29.700 0.141 0.000 1.086 214 E HN 0.188 nan 8.360 nan 0.000 0.399 215 P HA -0.038 nan 4.420 nan 0.000 0.266 215 P C -0.731 176.485 177.300 -0.139 0.000 1.195 215 P CA 0.164 63.114 63.100 -0.251 0.000 0.768 215 P CB 0.115 31.534 31.700 -0.468 0.000 0.838 216 F N -0.494 119.486 119.950 0.050 0.000 3.034 216 F HA -0.276 4.251 4.527 -0.000 0.000 0.286 216 F C 1.713 177.621 175.800 0.179 0.000 0.804 216 F CA 1.106 59.167 58.000 0.102 0.000 1.161 216 F CB -2.155 36.834 39.000 -0.020 0.000 1.317 216 F HN 0.370 nan 8.300 nan 0.000 0.453 217 K N 0.734 121.303 120.400 0.282 0.000 1.978 217 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 217 K C -0.692 175.946 176.600 0.064 0.000 1.049 217 K CA 2.157 58.591 56.287 0.244 0.000 0.939 217 K CB -0.837 31.842 32.500 0.299 0.000 0.721 217 K HN 0.177 nan 8.250 nan 0.000 0.441 218 P HA -0.174 nan 4.420 nan 0.000 0.215 218 P C 1.168 178.116 177.300 -0.586 0.000 1.157 218 P CA 1.164 63.945 63.100 -0.531 0.000 0.874 218 P CB -0.129 31.259 31.700 -0.520 0.000 0.790 219 F N 1.413 121.069 119.950 -0.489 0.000 2.069 219 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 219 F C 2.247 177.961 175.800 -0.143 0.000 1.113 219 F CA 2.209 59.976 58.000 -0.389 0.000 1.214 219 F CB -1.128 37.838 39.000 -0.057 0.000 0.978 219 F HN -0.056 nan 8.300 nan 0.000 0.474 220 S N -1.225 114.377 115.700 -0.163 0.000 2.442 220 S HA -0.234 4.236 4.470 -0.000 0.000 0.236 220 S C 1.914 176.326 174.600 -0.313 0.000 1.007 220 S CA 1.139 59.165 58.200 -0.290 0.000 0.965 220 S CB -1.289 61.868 63.200 -0.071 0.000 0.773 220 S HN 0.531 nan 8.310 nan 0.000 0.504 221 Y N 1.728 121.835 120.300 -0.322 0.000 2.314 221 Y HA 0.240 4.790 4.550 -0.000 0.000 0.294 221 Y C 2.824 178.599 175.900 -0.208 0.000 1.119 221 Y CA 0.911 58.864 58.100 -0.245 0.000 1.179 221 Y CB -0.034 38.134 38.460 -0.487 0.000 1.025 221 Y HN 0.172 nan 8.280 nan 0.000 0.541 222 R N -1.545 118.800 120.500 -0.259 0.000 2.127 222 R HA -0.012 4.328 4.340 -0.000 0.000 0.217 222 R C -0.619 175.244 176.300 -0.730 0.000 1.074 222 R CA 0.750 56.564 56.100 -0.478 0.000 0.991 222 R CB -0.003 29.902 30.300 -0.659 0.000 0.895 222 R HN 0.147 nan 8.270 nan 0.000 0.450 223 Y N 0.367 120.411 120.300 -0.426 0.000 2.376 223 Y HA 0.326 4.876 4.550 -0.000 0.000 0.326 223 Y C -0.125 175.581 175.900 -0.325 0.000 0.970 223 Y CA -0.771 57.056 58.100 -0.454 0.000 1.248 223 Y CB 0.913 38.734 38.460 -1.065 0.000 1.117 223 Y HN -0.038 nan 8.280 nan 0.000 0.476 224 H N 1.841 120.741 119.070 -0.283 0.000 2.496 224 H HA 0.745 5.301 4.556 -0.000 0.000 0.342 224 H C -0.516 174.724 175.328 -0.146 0.000 1.170 224 H CA -1.151 54.681 56.048 -0.360 0.000 1.274 224 H CB 2.147 31.549 29.762 -0.600 0.000 1.538 224 H HN 0.485 nan 8.280 nan 0.000 0.542 225 V N -0.336 119.500 119.914 -0.130 0.000 3.078 225 V HA 0.336 4.456 4.120 -0.000 0.000 0.311 225 V C -2.624 173.282 176.094 -0.313 0.000 1.138 225 V CA -2.327 59.828 62.300 -0.242 0.000 1.007 225 V CB 2.384 33.845 31.823 -0.602 0.000 1.045 225 V HN 0.673 nan 8.190 nan 0.000 0.432 226 P HA 0.136 nan 4.420 nan 0.000 0.220 226 P C 0.467 177.597 177.300 -0.283 0.000 1.778 226 P CA -0.090 62.839 63.100 -0.285 0.000 0.912 226 P CB -0.750 30.863 31.700 -0.146 0.000 1.861 227 Y N 0.291 120.346 120.300 -0.409 0.000 2.274 227 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 227 Y C 1.650 177.464 175.900 -0.144 0.000 1.145 227 Y CA 1.105 59.022 58.100 -0.306 0.000 1.203 227 Y CB -1.422 36.742 38.460 -0.492 0.000 0.984 227 Y HN 0.001 nan 8.280 nan 0.000 0.533 228 E N 1.477 121.303 120.200 -0.622 0.000 2.204 228 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 228 E C 2.330 178.867 176.600 -0.104 0.000 0.990 228 E CA 1.206 57.398 56.400 -0.348 0.000 0.821 228 E CB -0.399 29.002 29.700 -0.498 0.000 0.750 228 E HN 0.629 nan 8.360 nan 0.000 0.477 229 A N 0.961 123.726 122.820 -0.092 0.000 2.024 229 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 229 A C 2.019 179.662 177.584 0.097 0.000 1.164 229 A CA 1.667 53.701 52.037 -0.004 0.000 0.643 229 A CB -0.379 18.617 19.000 -0.008 0.000 0.806 229 A HN 0.288 nan 8.150 nan 0.000 0.451 230 S N -2.903 112.921 115.700 0.207 0.000 2.574 230 S HA 0.387 4.857 4.470 -0.000 0.000 0.242 230 S C 0.421 175.301 174.600 0.466 0.000 0.982 230 S CA 0.384 58.795 58.200 0.351 0.000 0.977 230 S CB 0.498 64.040 63.200 0.570 0.000 0.814 230 S HN 0.376 nan 8.310 nan 0.000 0.464 231 Q N 0.584 120.571 119.800 0.312 0.000 2.424 231 Q HA -0.153 4.187 4.340 -0.000 0.000 0.234 231 Q C 0.151 176.436 176.000 0.474 0.000 0.748 231 Q CA 1.010 57.006 55.803 0.322 0.000 1.286 231 Q CB -2.456 26.445 28.738 0.272 0.000 1.494 231 Q HN 0.747 nan 8.270 nan 0.000 0.683 232 S N -1.036 114.917 115.700 0.422 0.000 2.601 232 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 232 S C 1.107 175.767 174.600 0.100 0.000 1.305 232 S CA 0.315 58.577 58.200 0.103 0.000 1.022 232 S CB 0.974 63.922 63.200 -0.421 0.000 0.940 232 S HN 0.435 nan 8.310 nan 0.000 0.525 233 T N 0.040 114.579 114.554 -0.025 0.000 3.134 233 T HA 0.387 4.737 4.350 -0.000 0.000 0.260 233 T C 0.204 174.642 174.700 -0.436 0.000 1.027 233 T CA -0.266 61.807 62.100 -0.045 0.000 0.913 233 T CB -0.137 68.781 68.868 0.083 0.000 1.046 233 T HN 0.436 nan 8.240 nan 0.000 0.553 234 S N 1.551 116.626 115.700 -1.042 0.000 2.533 234 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 234 S C -2.598 170.761 174.600 -2.068 0.000 1.143 234 S CA -1.267 55.959 58.200 -1.623 0.000 0.891 234 S CB 2.253 64.402 63.200 -1.752 0.000 1.105 234 S HN -0.066 nan 8.310 nan 0.000 0.468 235 P HA 0.131 nan 4.420 nan 0.000 0.242 235 P C 0.688 177.384 177.300 -1.007 0.000 1.197 235 P CA 0.498 62.650 63.100 -1.581 0.000 0.765 235 P CB -0.287 30.616 31.700 -1.327 0.000 0.936 236 F N -0.993 118.600 119.950 -0.594 0.000 2.789 236 F HA 0.175 4.702 4.527 -0.000 0.000 0.300 236 F C 0.721 176.571 175.800 0.084 0.000 1.132 236 F CA -0.536 57.338 58.000 -0.210 0.000 1.404 236 F CB -0.178 38.686 39.000 -0.226 0.000 1.114 236 F HN -0.019 nan 8.300 nan 0.000 0.584 237 W N 0.139 121.417 121.300 -0.036 0.000 3.425 237 W HA 0.589 5.249 4.660 -0.000 0.000 0.318 237 W C -1.530 174.741 176.519 -0.414 0.000 1.201 237 W CA -2.109 55.092 57.345 -0.240 0.000 1.212 237 W CB -0.086 29.173 29.460 -0.335 0.000 1.355 237 W HN 0.033 nan 8.180 nan 0.000 0.515 238 Y N 0.239 120.319 120.300 -0.366 0.000 2.851 238 Y HA 0.748 5.298 4.550 -0.000 0.000 0.359 238 Y C -0.966 175.098 175.900 0.275 0.000 1.231 238 Y CA -1.286 56.679 58.100 -0.225 0.000 1.106 238 Y CB 0.292 38.708 38.460 -0.074 0.000 1.409 238 Y HN 0.918 nan 8.280 nan 0.000 0.454 239 S N 1.331 117.350 115.700 0.533 0.000 2.627 239 S HA 0.942 5.412 4.470 -0.000 0.000 0.283 239 S C -1.077 173.708 174.600 0.308 0.000 1.127 239 S CA -0.306 58.115 58.200 0.367 0.000 0.863 239 S CB 2.280 65.781 63.200 0.502 0.000 1.121 239 S HN 1.460 nan 8.310 nan 0.000 0.479 240 I N -2.279 118.384 120.570 0.155 0.000 3.006 240 I HA 0.668 4.838 4.170 -0.000 0.000 0.306 240 I C -1.619 174.464 176.117 -0.058 0.000 1.250 240 I CA -1.176 60.173 61.300 0.083 0.000 0.996 240 I CB 2.224 40.316 38.000 0.154 0.000 1.261 240 I HN 0.568 nan 8.210 nan 0.000 0.442 241 K N 2.912 123.261 120.400 -0.084 0.000 2.221 241 K HA 0.677 4.997 4.320 -0.000 0.000 0.258 241 K C -1.028 175.581 176.600 0.014 0.000 0.944 241 K CA -0.830 55.400 56.287 -0.095 0.000 0.823 241 K CB 2.534 34.951 32.500 -0.140 0.000 1.113 241 K HN 0.618 nan 8.250 nan 0.000 0.431 242 R N 2.092 122.625 120.500 0.055 0.000 2.512 242 R HA 0.442 4.782 4.340 -0.000 0.000 0.291 242 R C -0.420 175.855 176.300 -0.043 0.000 1.097 242 R CA 0.389 56.494 56.100 0.008 0.000 0.940 242 R CB 1.170 31.505 30.300 0.059 0.000 1.198 242 R HN 0.843 nan 8.270 nan 0.000 0.429 243 A N 2.322 125.066 122.820 -0.127 0.000 5.369 243 A HA -0.327 3.993 4.320 -0.000 0.000 0.298 243 A C 0.593 178.216 177.584 0.065 0.000 2.000 243 A CA 1.425 53.409 52.037 -0.090 0.000 0.716 243 A CB -2.154 16.713 19.000 -0.222 0.000 1.248 243 A HN 1.322 nan 8.150 nan 0.000 0.365 244 S N 0.338 116.145 115.700 0.179 0.000 2.622 244 S HA 0.625 5.095 4.470 -0.000 0.000 0.236 244 S C 0.267 175.120 174.600 0.421 0.000 0.956 244 S CA 0.998 59.370 58.200 0.287 0.000 0.971 244 S CB -0.444 62.982 63.200 0.377 0.000 0.782 244 S HN 2.271 nan 8.310 nan 0.000 0.468 245 A N 1.213 124.253 122.820 0.367 0.000 2.365 245 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 245 A C -0.947 176.795 177.584 0.263 0.000 1.091 245 A CA -0.719 51.555 52.037 0.394 0.000 0.763 245 A CB 0.859 20.122 19.000 0.439 0.000 1.248 245 A HN 0.671 nan 8.150 nan 0.000 0.442 246 H N 1.791 120.941 119.070 0.133 0.000 2.638 246 H HA 0.643 5.199 4.556 -0.000 0.000 0.317 246 H C -1.167 174.167 175.328 0.010 0.000 1.006 246 H CA -0.572 55.513 56.048 0.062 0.000 1.222 246 H CB 0.601 30.384 29.762 0.036 0.000 1.419 246 H HN 0.563 nan 8.280 nan 0.000 0.489 247 I N 6.711 127.407 120.570 0.211 0.000 2.377 247 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 247 I C -0.423 175.771 176.117 0.128 0.000 0.987 247 I CA -0.508 60.837 61.300 0.075 0.000 1.185 247 I CB 1.710 39.679 38.000 -0.051 0.000 1.341 247 I HN 0.520 nan 8.210 nan 0.000 0.455 248 I N 6.602 127.199 120.570 0.045 0.000 2.389 248 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 248 I C -0.748 175.362 176.117 -0.011 0.000 0.999 248 I CA -0.841 60.510 61.300 0.085 0.000 1.129 248 I CB 1.873 39.909 38.000 0.059 0.000 1.288 248 I HN 0.166 nan 8.210 nan 0.000 0.444 249 V N 7.405 127.256 119.914 -0.106 0.000 2.370 249 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 249 V C 0.113 176.204 176.094 -0.006 0.000 1.023 249 V CA -0.464 61.734 62.300 -0.170 0.000 0.857 249 V CB 1.526 33.021 31.823 -0.546 0.000 0.985 249 V HN 0.499 nan 8.190 nan 0.000 0.443 250 L N 2.965 124.239 121.223 0.085 0.000 2.322 250 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 250 L C 0.316 177.295 176.870 0.181 0.000 1.012 250 L CA -0.424 54.511 54.840 0.159 0.000 0.815 250 L CB 2.107 44.255 42.059 0.149 0.000 1.295 250 L HN 0.610 nan 8.230 nan 0.000 0.438 251 S N -0.302 115.539 115.700 0.237 0.000 2.474 251 S HA 0.181 4.651 4.470 -0.000 0.000 0.320 251 S C 0.852 175.514 174.600 0.104 0.000 1.067 251 S CA -0.602 57.731 58.200 0.222 0.000 1.127 251 S CB 0.950 64.389 63.200 0.399 0.000 0.971 251 S HN 0.629 nan 8.310 nan 0.000 0.472 252 S N 3.839 119.477 115.700 -0.104 0.000 2.442 252 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 252 S C 0.232 174.483 174.600 -0.582 0.000 1.007 252 S CA 1.109 59.046 58.200 -0.439 0.000 0.965 252 S CB -0.249 62.459 63.200 -0.820 0.000 0.773 252 S HN 0.891 nan 8.310 nan 0.000 0.504 253 Y N 1.152 121.574 120.300 0.204 0.000 2.751 253 Y HA 0.439 4.989 4.550 -0.000 0.000 0.289 253 Y C 0.603 176.624 175.900 0.201 0.000 1.110 253 Y CA -0.560 57.648 58.100 0.181 0.000 1.251 253 Y CB 0.278 38.836 38.460 0.165 0.000 1.178 253 Y HN 0.023 nan 8.280 nan 0.000 0.540 254 S N 0.169 116.025 115.700 0.259 0.000 2.715 254 S HA 0.764 5.234 4.470 -0.000 0.000 0.307 254 S C -0.161 174.473 174.600 0.056 0.000 1.119 254 S CA -0.965 57.379 58.200 0.240 0.000 0.937 254 S CB 1.311 64.764 63.200 0.422 0.000 1.150 254 S HN 0.275 nan 8.310 nan 0.000 0.521 255 A N 0.852 123.674 122.820 0.004 0.000 2.511 255 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 255 A C -0.319 177.198 177.584 -0.110 0.000 1.069 255 A CA 0.271 52.216 52.037 -0.154 0.000 0.763 255 A CB -0.645 18.316 19.000 -0.065 0.000 1.001 255 A HN 1.039 nan 8.150 nan 0.000 0.498 256 Y N 0.564 120.836 120.300 -0.048 0.000 2.777 256 Y HA 0.517 5.067 4.550 -0.000 0.000 0.248 256 Y C 0.543 176.441 175.900 -0.004 0.000 1.127 256 Y CA -0.884 57.222 58.100 0.010 0.000 1.149 256 Y CB -0.681 37.775 38.460 -0.007 0.000 1.230 256 Y HN 0.662 nan 8.280 nan 0.000 0.586 257 G N 1.192 109.960 108.800 -0.054 0.000 2.537 257 G HA2 0.329 4.289 3.960 -0.000 0.000 0.273 257 G HA3 0.329 4.289 3.960 -0.000 0.000 0.273 257 G C -0.637 174.062 174.900 -0.334 0.000 1.189 257 G CA -1.159 43.856 45.100 -0.141 0.000 0.881 257 G HN 0.446 nan 8.290 nan 0.000 0.535 258 R N -0.146 119.988 120.500 -0.609 0.000 2.502 258 R HA 0.337 4.677 4.340 -0.000 0.000 0.292 258 R C 1.450 177.413 176.300 -0.561 0.000 0.998 258 R CA 1.561 56.976 56.100 -1.141 0.000 1.056 258 R CB -0.146 29.768 30.300 -0.644 0.000 0.939 258 R HN 1.234 nan 8.270 nan 0.000 0.411 259 G N 2.338 110.868 108.800 -0.449 0.000 2.217 259 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 259 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 259 G C 0.212 175.121 174.900 0.016 0.000 0.990 259 G CA 0.324 45.371 45.100 -0.088 0.000 0.627 259 G HN 0.847 nan 8.290 nan 0.000 0.522 260 T N -0.782 113.778 114.554 0.009 0.000 2.828 260 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 260 T C -0.622 174.166 174.700 0.148 0.000 1.019 260 T CA -0.547 61.594 62.100 0.068 0.000 1.031 260 T CB 1.829 70.713 68.868 0.026 0.000 1.001 260 T HN -0.026 nan 8.240 nan 0.000 0.531 261 P HA -0.193 nan 4.420 nan 0.000 0.214 261 P C 1.816 179.172 177.300 0.093 0.000 1.169 261 P CA 1.358 64.602 63.100 0.240 0.000 0.908 261 P CB 0.018 31.964 31.700 0.410 0.000 0.791 262 Q N -1.866 117.665 119.800 -0.447 0.000 2.061 262 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 262 Q C 2.237 178.195 176.000 -0.070 0.000 0.984 262 Q CA 1.520 56.771 55.803 -0.919 0.000 0.846 262 Q CB -0.754 27.273 28.738 -1.185 0.000 0.902 262 Q HN 0.159 nan 8.270 nan 0.000 0.421 263 Y N 1.007 121.342 120.300 0.058 0.000 2.081 263 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 263 Y C 2.318 178.390 175.900 0.286 0.000 1.163 263 Y CA 2.332 60.612 58.100 0.299 0.000 1.135 263 Y CB -0.658 37.978 38.460 0.293 0.000 0.970 263 Y HN 0.121 nan 8.280 nan 0.000 0.498 264 T N -0.099 114.744 114.554 0.483 0.000 2.684 264 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 264 T C 1.349 176.182 174.700 0.221 0.000 1.036 264 T CA 1.783 64.085 62.100 0.336 0.000 1.148 264 T CB -0.899 68.142 68.868 0.289 0.000 0.863 264 T HN 0.711 nan 8.240 nan 0.000 0.436 265 W N 1.491 122.845 121.300 0.090 0.000 2.354 265 W HA -0.107 4.553 4.660 -0.000 0.000 0.315 265 W C 1.988 178.506 176.519 -0.002 0.000 1.206 265 W CA 0.725 58.127 57.345 0.095 0.000 1.290 265 W CB -0.715 28.886 29.460 0.235 0.000 1.152 265 W HN 0.137 nan 8.180 nan 0.000 0.489 266 L N 1.908 123.220 121.223 0.148 0.000 2.042 266 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 266 L C 2.541 179.190 176.870 -0.368 0.000 1.076 266 L CA 2.556 57.305 54.840 -0.152 0.000 0.749 266 L CB -1.310 40.673 42.059 -0.126 0.000 0.893 266 L HN 0.089 nan 8.230 nan 0.000 0.432 267 K N -0.663 119.531 120.400 -0.344 0.000 2.032 267 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 267 K C 2.206 178.495 176.600 -0.518 0.000 1.048 267 K CA 1.793 57.675 56.287 -0.674 0.000 0.927 267 K CB -0.062 32.082 32.500 -0.594 0.000 0.712 267 K HN 0.324 nan 8.250 nan 0.000 0.441 268 K N 0.183 120.351 120.400 -0.386 0.000 2.025 268 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 268 K C 2.099 178.424 176.600 -0.458 0.000 1.049 268 K CA 1.438 57.515 56.287 -0.349 0.000 0.933 268 K CB -0.066 32.287 32.500 -0.245 0.000 0.714 268 K HN 0.082 nan 8.250 nan 0.000 0.438 269 E N 1.437 121.237 120.200 -0.667 0.000 2.085 269 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 269 E C 1.770 178.021 176.600 -0.580 0.000 0.994 269 E CA 1.191 57.168 56.400 -0.706 0.000 0.801 269 E CB -0.224 28.760 29.700 -1.193 0.000 0.743 269 E HN 0.200 nan 8.360 nan 0.000 0.453 270 L N -0.175 120.648 121.223 -0.667 0.000 2.083 270 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 270 L C 2.631 178.994 176.870 -0.843 0.000 1.083 270 L CA 1.266 55.586 54.840 -0.866 0.000 0.752 270 L CB -0.301 41.036 42.059 -1.202 0.000 0.899 270 L HN 0.099 nan 8.230 nan 0.000 0.433 271 R N 0.132 120.277 120.500 -0.591 0.000 2.115 271 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 271 R C 1.935 178.106 176.300 -0.214 0.000 1.111 271 R CA 0.978 56.897 56.100 -0.301 0.000 0.976 271 R CB -0.097 30.083 30.300 -0.200 0.000 0.870 271 R HN 0.354 nan 8.270 nan 0.000 0.445 272 K N 0.524 120.782 120.400 -0.238 0.000 2.487 272 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 272 K C 0.126 176.671 176.600 -0.091 0.000 1.027 272 K CA 0.165 56.374 56.287 -0.131 0.000 1.054 272 K CB 0.432 32.871 32.500 -0.102 0.000 0.824 272 K HN -0.044 nan 8.250 nan 0.000 0.510 273 V N 2.531 122.320 119.914 -0.210 0.000 2.572 273 V HA 0.011 4.131 4.120 -0.000 0.000 0.291 273 V C 0.217 176.259 176.094 -0.088 0.000 1.039 273 V CA 0.181 62.358 62.300 -0.205 0.000 1.055 273 V CB 0.640 32.212 31.823 -0.419 0.000 0.969 273 V HN 0.112 nan 8.190 nan 0.000 0.482 274 K N 5.123 125.524 120.400 0.003 0.000 2.464 274 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 274 K C 0.594 177.187 176.600 -0.012 0.000 1.000 274 K CA -0.763 55.518 56.287 -0.009 0.000 0.951 274 K CB 1.233 33.754 32.500 0.035 0.000 1.183 274 K HN 0.389 nan 8.250 nan 0.000 0.445 275 R N 0.477 120.890 120.500 -0.145 0.000 2.285 275 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 275 R C 1.482 177.870 176.300 0.147 0.000 1.068 275 R CA 0.929 56.930 56.100 -0.166 0.000 1.004 275 R CB -0.307 29.519 30.300 -0.790 0.000 0.873 275 R HN 0.567 nan 8.270 nan 0.000 0.467 276 S N -0.186 115.603 115.700 0.147 0.000 2.436 276 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 276 S C 1.842 176.574 174.600 0.220 0.000 1.014 276 S CA 0.595 59.005 58.200 0.349 0.000 0.950 276 S CB 0.183 63.523 63.200 0.233 0.000 0.784 276 S HN 0.382 nan 8.310 nan 0.000 0.504 277 E N 1.784 122.066 120.200 0.138 0.000 2.099 277 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 277 E C -0.102 176.562 176.600 0.107 0.000 0.962 277 E CA 1.105 57.564 56.400 0.099 0.000 0.826 277 E CB 0.408 30.154 29.700 0.078 0.000 0.788 277 E HN 0.596 nan 8.360 nan 0.000 0.461 278 T N -0.171 114.463 114.554 0.134 0.000 3.064 278 T HA 0.317 4.667 4.350 -0.000 0.000 0.367 278 T C -2.021 172.778 174.700 0.165 0.000 1.202 278 T CA -1.852 60.350 62.100 0.171 0.000 1.133 278 T CB 1.566 70.556 68.868 0.203 0.000 1.074 278 T HN -0.064 nan 8.240 nan 0.000 0.519 279 P HA -0.080 nan 4.420 nan 0.000 0.216 279 P C -0.152 177.065 177.300 -0.138 0.000 1.150 279 P CA 0.715 63.838 63.100 0.039 0.000 0.837 279 P CB 0.007 31.636 31.700 -0.118 0.000 0.786 280 W N 0.993 122.441 121.300 0.246 0.000 2.358 280 W HA 0.392 5.052 4.660 -0.000 0.000 0.307 280 W C 0.130 176.735 176.519 0.143 0.000 1.203 280 W CA -0.706 56.780 57.345 0.235 0.000 1.279 280 W CB 0.271 29.922 29.460 0.319 0.000 1.264 280 W HN -0.148 nan 8.180 nan 0.000 0.474 281 L N 6.589 127.950 121.223 0.230 0.000 2.276 281 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 281 L C -0.754 176.105 176.870 -0.019 0.000 1.024 281 L CA -0.917 53.959 54.840 0.061 0.000 0.826 281 L CB -0.000 42.030 42.059 -0.047 0.000 1.211 281 L HN 0.313 nan 8.230 nan 0.000 0.422 282 I N 5.191 125.726 120.570 -0.059 0.000 2.530 282 I HA 0.549 4.719 4.170 -0.000 0.000 0.297 282 I C -0.750 175.245 176.117 -0.204 0.000 1.011 282 I CA -1.009 60.180 61.300 -0.186 0.000 1.107 282 I CB 2.111 39.996 38.000 -0.191 0.000 1.285 282 I HN 0.193 nan 8.210 nan 0.000 0.436 283 V N 6.553 126.292 119.914 -0.292 0.000 2.604 283 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 283 V C -0.260 175.745 176.094 -0.148 0.000 1.043 283 V CA -0.576 61.566 62.300 -0.264 0.000 0.888 283 V CB 2.154 33.671 31.823 -0.509 0.000 0.995 283 V HN 0.461 nan 8.190 nan 0.000 0.429 284 L N 5.933 127.121 121.223 -0.057 0.000 2.362 284 L HA 0.848 5.188 4.340 -0.000 0.000 0.271 284 L C -0.437 176.463 176.870 0.050 0.000 1.002 284 L CA -0.529 54.325 54.840 0.022 0.000 0.818 284 L CB 1.852 43.928 42.059 0.028 0.000 1.298 284 L HN 0.770 nan 8.230 nan 0.000 0.420 285 M N -0.874 118.775 119.600 0.081 0.000 2.534 285 M HA 0.351 4.830 4.480 -0.000 0.000 0.280 285 M C -0.343 176.022 176.300 0.108 0.000 1.217 285 M CA -0.786 54.569 55.300 0.091 0.000 0.893 285 M CB 2.266 34.908 32.600 0.069 0.000 1.730 285 M HN 0.451 nan 8.290 nan 0.000 0.483 286 H N 1.101 120.183 119.070 0.020 0.000 2.343 286 H HA 0.265 4.821 4.556 -0.000 0.000 0.303 286 H C 0.340 175.666 175.328 -0.003 0.000 1.068 286 H CA 2.214 58.291 56.048 0.048 0.000 1.359 286 H CB 0.440 30.276 29.762 0.122 0.000 1.402 286 H HN 0.668 nan 8.280 nan 0.000 0.515 287 S N 2.692 118.272 115.700 -0.201 0.000 2.439 287 S HA 0.222 4.692 4.470 -0.000 0.000 0.282 287 S C -2.582 171.946 174.600 -0.120 0.000 1.170 287 S CA -1.787 56.260 58.200 -0.256 0.000 1.054 287 S CB 0.447 63.452 63.200 -0.325 0.000 0.956 287 S HN 0.262 nan 8.310 nan 0.000 0.490 288 P HA 0.040 nan 4.420 nan 0.000 0.267 288 P C 0.620 177.877 177.300 -0.072 0.000 1.205 288 P CA -0.131 62.967 63.100 -0.005 0.000 0.765 288 P CB 0.616 32.339 31.700 0.038 0.000 0.828 289 L N 1.982 123.152 121.223 -0.088 0.000 2.240 289 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 289 L C 0.605 177.150 176.870 -0.542 0.000 1.106 289 L CA 1.175 55.844 54.840 -0.285 0.000 0.793 289 L CB -0.432 41.496 42.059 -0.218 0.000 0.927 289 L HN 0.361 nan 8.230 nan 0.000 0.446 290 Y N 0.048 120.115 120.300 -0.389 0.000 2.376 290 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 290 Y C -0.119 175.754 175.900 -0.045 0.000 0.965 290 Y CA -0.748 57.149 58.100 -0.339 0.000 1.078 290 Y CB 1.647 39.819 38.460 -0.480 0.000 1.193 290 Y HN -0.060 nan 8.280 nan 0.000 0.452 291 N N 0.566 119.390 118.700 0.206 0.000 2.600 291 N HA 0.123 4.863 4.740 -0.000 0.000 0.272 291 N C -0.882 174.925 175.510 0.495 0.000 1.095 291 N CA -0.152 53.097 53.050 0.331 0.000 0.993 291 N CB 1.230 39.861 38.487 0.241 0.000 1.603 291 N HN 0.567 nan 8.380 nan 0.000 0.526 292 S N 1.628 117.577 115.700 0.414 0.000 2.575 292 S HA 0.233 4.703 4.470 -0.000 0.000 0.237 292 S C -0.406 174.188 174.600 -0.010 0.000 0.975 292 S CA -0.346 57.980 58.200 0.209 0.000 0.960 292 S CB -0.366 62.811 63.200 -0.038 0.000 0.822 292 S HN 0.452 nan 8.310 nan 0.000 0.472 293 Y N 2.004 122.359 120.300 0.092 0.000 2.376 293 Y HA 0.467 5.017 4.550 -0.000 0.000 0.325 293 Y C 1.527 177.440 175.900 0.022 0.000 1.199 293 Y CA -1.145 56.971 58.100 0.027 0.000 1.206 293 Y CB 0.638 39.137 38.460 0.066 0.000 1.229 293 Y HN 0.017 nan 8.280 nan 0.000 0.480 294 N N -0.188 118.567 118.700 0.092 0.000 2.142 294 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 294 N C 0.260 175.876 175.510 0.176 0.000 1.023 294 N CA 0.906 53.972 53.050 0.027 0.000 0.852 294 N CB -0.327 38.140 38.487 -0.034 0.000 0.998 294 N HN 0.657 nan 8.380 nan 0.000 0.424 295 H N 1.427 120.521 119.070 0.039 0.000 3.091 295 H HA -0.069 4.487 4.556 -0.000 0.000 0.289 295 H C 0.094 175.400 175.328 -0.037 0.000 0.995 295 H CA 0.210 56.184 56.048 -0.122 0.000 1.461 295 H CB -0.063 29.578 29.762 -0.202 0.000 1.510 295 H HN 0.319 nan 8.280 nan 0.000 0.546 296 H N 2.318 121.421 119.070 0.056 0.000 3.022 296 H HA -0.250 4.306 4.556 -0.000 0.000 0.258 296 H C -0.174 175.238 175.328 0.140 0.000 1.212 296 H CA 0.763 56.818 56.048 0.011 0.000 1.126 296 H CB -2.107 27.559 29.762 -0.160 0.000 1.267 296 H HN 0.475 nan 8.280 nan 0.000 0.345 297 F N 1.942 121.959 119.950 0.111 0.000 2.578 297 F HA 0.113 4.640 4.527 -0.000 0.000 0.376 297 F C 1.656 177.481 175.800 0.042 0.000 1.085 297 F CA 1.161 59.208 58.000 0.078 0.000 1.260 297 F CB 0.257 39.293 39.000 0.059 0.000 1.095 297 F HN 0.297 nan 8.300 nan 0.000 0.573 298 M N 2.733 121.953 119.600 -0.634 0.000 2.872 298 M HA -0.346 4.134 4.480 -0.000 0.000 0.183 298 M C 1.131 177.275 176.300 -0.259 0.000 0.631 298 M CA 1.271 56.221 55.300 -0.583 0.000 0.672 298 M CB -1.478 30.708 32.600 -0.690 0.000 2.432 298 M HN 0.767 nan 8.290 nan 0.000 0.376 299 E N 0.038 120.173 120.200 -0.108 0.000 2.208 299 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 299 E C 1.963 178.502 176.600 -0.101 0.000 0.988 299 E CA 1.113 57.494 56.400 -0.031 0.000 0.828 299 E CB 0.010 29.770 29.700 0.101 0.000 0.763 299 E HN 0.738 nan 8.360 nan 0.000 0.478 300 G N 0.434 109.136 108.800 -0.163 0.000 2.920 300 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 300 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 300 G C 1.092 175.823 174.900 -0.283 0.000 1.159 300 G CA -0.133 44.836 45.100 -0.218 0.000 0.784 300 G HN 0.056 nan 8.290 nan 0.000 0.535 301 E N 1.351 121.381 120.200 -0.283 0.000 2.077 301 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 301 E C 2.858 179.305 176.600 -0.255 0.000 0.989 301 E CA 1.068 57.286 56.400 -0.304 0.000 0.800 301 E CB -0.432 29.096 29.700 -0.287 0.000 0.746 301 E HN 0.361 nan 8.360 nan 0.000 0.452 302 A N 1.416 124.127 122.820 -0.182 0.000 1.859 302 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 302 A C 2.282 179.722 177.584 -0.240 0.000 1.198 302 A CA 2.079 54.046 52.037 -0.116 0.000 0.629 302 A CB -0.664 18.354 19.000 0.030 0.000 0.830 302 A HN 0.247 nan 8.150 nan 0.000 0.446 303 M N -1.356 117.987 119.600 -0.427 0.000 2.229 303 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 303 M C 2.346 178.245 176.300 -0.667 0.000 1.063 303 M CA 1.677 56.457 55.300 -0.866 0.000 1.114 303 M CB -0.166 31.894 32.600 -0.900 0.000 1.387 303 M HN 0.546 nan 8.290 nan 0.000 0.420 304 R N -0.146 120.085 120.500 -0.450 0.000 2.080 304 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 304 R C 1.965 178.031 176.300 -0.390 0.000 1.137 304 R CA 2.420 58.287 56.100 -0.389 0.000 0.943 304 R CB -0.699 29.364 30.300 -0.394 0.000 0.846 304 R HN 0.534 nan 8.270 nan 0.000 0.431 305 T N -1.620 112.726 114.554 -0.347 0.000 2.977 305 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 305 T C 1.679 176.170 174.700 -0.347 0.000 1.105 305 T CA 1.270 63.206 62.100 -0.274 0.000 1.116 305 T CB -0.009 68.744 68.868 -0.191 0.000 0.878 305 T HN 0.133 nan 8.240 nan 0.000 0.509 306 K N -0.032 120.038 120.400 -0.550 0.000 2.141 306 K HA 0.338 4.658 4.320 -0.000 0.000 0.202 306 K C 1.172 177.195 176.600 -0.961 0.000 1.045 306 K CA 0.686 56.513 56.287 -0.767 0.000 0.971 306 K CB -0.066 31.754 32.500 -1.133 0.000 0.795 306 K HN 0.421 nan 8.250 nan 0.000 0.459 307 F N 0.380 119.822 119.950 -0.846 0.000 2.720 307 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 307 F C 1.760 176.893 175.800 -1.113 0.000 1.103 307 F CA -0.403 56.888 58.000 -1.182 0.000 1.291 307 F CB -0.346 37.963 39.000 -1.151 0.000 1.086 307 F HN 0.126 nan 8.300 nan 0.000 0.592 308 E N 1.358 121.227 120.200 -0.551 0.000 2.086 308 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 308 E C 2.378 178.913 176.600 -0.107 0.000 1.012 308 E CA 1.666 57.899 56.400 -0.278 0.000 0.812 308 E CB -0.062 29.581 29.700 -0.094 0.000 0.743 308 E HN 0.270 nan 8.360 nan 0.000 0.453 309 A N 0.530 123.292 122.820 -0.096 0.000 1.940 309 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 309 A C 1.776 179.510 177.584 0.250 0.000 1.176 309 A CA 1.572 53.653 52.037 0.074 0.000 0.631 309 A CB -1.027 18.026 19.000 0.088 0.000 0.814 309 A HN 0.513 nan 8.150 nan 0.000 0.446 310 W N -0.869 120.421 121.300 -0.017 0.000 2.381 310 W HA -0.018 4.642 4.660 -0.000 0.000 0.301 310 W C 1.958 178.652 176.519 0.291 0.000 1.205 310 W CA 0.283 57.696 57.345 0.113 0.000 1.285 310 W CB -1.580 27.903 29.460 0.039 0.000 1.133 310 W HN 0.349 nan 8.180 nan 0.000 0.521 311 F N 0.032 120.170 119.950 0.313 0.000 2.202 311 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 311 F C 2.238 178.120 175.800 0.136 0.000 1.082 311 F CA 0.552 58.661 58.000 0.181 0.000 1.313 311 F CB -1.691 37.380 39.000 0.118 0.000 1.024 311 F HN -0.272 nan 8.300 nan 0.000 0.495 312 V N -0.146 119.957 119.914 0.315 0.000 2.346 312 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 312 V C 2.445 178.598 176.094 0.100 0.000 1.037 312 V CA 1.645 64.048 62.300 0.172 0.000 1.029 312 V CB -0.639 31.262 31.823 0.131 0.000 0.663 312 V HN 0.203 nan 8.190 nan 0.000 0.454 313 K N -0.270 120.177 120.400 0.078 0.000 2.089 313 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 313 K C 1.793 178.233 176.600 -0.266 0.000 1.048 313 K CA 2.200 58.413 56.287 -0.125 0.000 0.926 313 K CB -0.247 32.131 32.500 -0.203 0.000 0.714 313 K HN 0.544 nan 8.250 nan 0.000 0.448 314 Y N 0.719 121.050 120.300 0.052 0.000 2.468 314 Y HA 0.200 4.750 4.550 -0.000 0.000 0.268 314 Y C -0.288 175.613 175.900 0.002 0.000 1.177 314 Y CA -0.027 58.074 58.100 0.002 0.000 1.265 314 Y CB 0.333 38.778 38.460 -0.024 0.000 1.103 314 Y HN -0.022 nan 8.280 nan 0.000 0.522 315 K N 0.373 120.847 120.400 0.123 0.000 3.451 315 K HA -0.160 4.160 4.320 -0.000 0.000 0.273 315 K C -0.203 176.433 176.600 0.060 0.000 0.944 315 K CA 0.482 56.817 56.287 0.079 0.000 0.734 315 K CB -1.970 30.564 32.500 0.056 0.000 1.437 315 K HN 0.232 nan 8.250 nan 0.000 0.454 316 V N -1.981 117.954 119.914 0.035 0.000 2.843 316 V HA 0.033 4.153 4.120 -0.000 0.000 0.305 316 V C 1.432 177.487 176.094 -0.065 0.000 1.065 316 V CA -0.102 62.157 62.300 -0.069 0.000 1.116 316 V CB 1.270 32.943 31.823 -0.249 0.000 0.968 316 V HN 0.262 nan 8.190 nan 0.000 0.487 317 D N 2.210 122.603 120.400 -0.012 0.000 2.085 317 D HA 0.056 4.696 4.640 -0.000 0.000 0.199 317 D C 0.476 176.771 176.300 -0.007 0.000 0.981 317 D CA 1.684 55.752 54.000 0.113 0.000 0.834 317 D CB 0.367 41.388 40.800 0.369 0.000 0.992 317 D HN 0.569 nan 8.370 nan 0.000 0.457 318 V N 0.826 120.588 119.914 -0.254 0.000 2.841 318 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 318 V C -0.207 175.420 176.094 -0.780 0.000 1.090 318 V CA -0.941 61.013 62.300 -0.577 0.000 0.930 318 V CB 2.697 33.902 31.823 -1.029 0.000 1.014 318 V HN -0.215 nan 8.190 nan 0.000 0.425 319 V N 3.592 123.006 119.914 -0.833 0.000 2.448 319 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 319 V C -1.010 174.731 176.094 -0.589 0.000 1.025 319 V CA -0.315 61.607 62.300 -0.630 0.000 0.859 319 V CB 1.481 33.023 31.823 -0.469 0.000 0.988 319 V HN 0.677 nan 8.190 nan 0.000 0.431 320 F N 3.009 122.843 119.950 -0.192 0.000 2.443 320 F HA 0.865 5.391 4.527 -0.000 0.000 0.335 320 F C 0.471 176.234 175.800 -0.062 0.000 1.104 320 F CA -0.414 57.502 58.000 -0.140 0.000 1.013 320 F CB 1.968 40.857 39.000 -0.185 0.000 1.136 320 F HN 0.607 nan 8.300 nan 0.000 0.470 321 A N 1.238 124.157 122.820 0.166 0.000 2.566 321 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 321 A C -0.335 177.276 177.584 0.046 0.000 1.112 321 A CA -0.054 52.029 52.037 0.077 0.000 0.707 321 A CB 1.291 20.319 19.000 0.046 0.000 1.302 321 A HN 0.866 nan 8.150 nan 0.000 0.409 322 G N -1.593 107.174 108.800 -0.054 0.000 3.267 322 G HA2 0.453 4.413 3.960 -0.000 0.000 0.200 322 G HA3 0.453 4.413 3.960 -0.000 0.000 0.200 322 G C 0.570 175.407 174.900 -0.106 0.000 1.603 322 G CA 1.331 46.410 45.100 -0.034 0.000 0.753 322 G HN 1.788 nan 8.290 nan 0.000 0.755 323 H N -1.802 117.035 119.070 -0.388 0.000 5.111 323 H HA -0.223 4.333 4.556 -0.000 0.000 0.064 323 H C 0.572 175.896 175.328 -0.008 0.000 0.552 323 H CA 1.650 57.516 56.048 -0.303 0.000 1.021 323 H CB -1.225 28.169 29.762 -0.614 0.000 0.485 323 H HN 0.336 nan 8.280 nan 0.000 0.760 324 V N 2.398 122.302 119.914 -0.017 0.000 2.461 324 V HA 0.141 4.261 4.120 -0.000 0.000 0.275 324 V C 0.563 176.711 176.094 0.089 0.000 1.047 324 V CA 0.358 62.621 62.300 -0.061 0.000 0.955 324 V CB 0.969 32.717 31.823 -0.126 0.000 0.988 324 V HN 0.476 nan 8.190 nan 0.000 0.471 325 H N 4.441 123.511 119.070 0.000 0.000 2.855 325 H HA 0.603 5.159 4.556 -0.000 0.000 0.238 325 H C 0.411 175.683 175.328 -0.093 0.000 1.847 325 H CA 0.209 56.273 56.048 0.026 0.000 1.368 325 H CB 0.322 30.135 29.762 0.084 0.000 1.758 325 H HN 0.828 nan 8.280 nan 0.000 0.546 326 A N 1.553 124.357 122.820 -0.027 0.000 2.552 326 A HA 0.360 4.680 4.320 -0.000 0.000 0.308 326 A C -2.336 175.241 177.584 -0.011 0.000 1.114 326 A CA -0.766 51.202 52.037 -0.115 0.000 0.610 326 A CB 0.995 19.669 19.000 -0.544 0.000 1.402 326 A HN 0.349 nan 8.150 nan 0.000 0.563 327 Y N 0.620 120.833 120.300 -0.145 0.000 2.425 327 Y HA 0.716 5.266 4.550 -0.000 0.000 0.344 327 Y C -0.451 175.411 175.900 -0.064 0.000 0.969 327 Y CA -0.297 57.663 58.100 -0.234 0.000 1.052 327 Y CB 1.765 39.744 38.460 -0.802 0.000 1.215 327 Y HN 0.930 nan 8.280 nan 0.000 0.451 328 E N 5.283 125.029 120.200 -0.758 0.000 2.343 328 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 328 E C -1.923 174.338 176.600 -0.565 0.000 0.910 328 E CA -0.987 55.131 56.400 -0.470 0.000 0.757 328 E CB 1.671 31.387 29.700 0.027 0.000 1.218 328 E HN 0.757 nan 8.360 nan 0.000 0.435 329 R N 2.560 122.872 120.500 -0.313 0.000 2.502 329 R HA 0.370 4.710 4.340 -0.000 0.000 0.300 329 R C -0.893 175.400 176.300 -0.012 0.000 0.984 329 R CA -0.354 55.658 56.100 -0.146 0.000 0.882 329 R CB 1.509 31.777 30.300 -0.053 0.000 1.180 329 R HN 0.699 nan 8.270 nan 0.000 0.444 330 S N 2.398 118.112 115.700 0.023 0.000 2.713 330 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 330 S C -0.129 174.475 174.600 0.006 0.000 1.168 330 S CA -0.772 57.465 58.200 0.062 0.000 0.994 330 S CB 1.458 64.718 63.200 0.100 0.000 1.054 330 S HN 0.625 nan 8.310 nan 0.000 0.555 331 E N -0.090 120.115 120.200 0.008 0.000 2.239 331 E HA 0.323 4.673 4.350 -0.000 0.000 0.261 331 E C -0.654 175.921 176.600 -0.042 0.000 1.016 331 E CA -0.886 55.499 56.400 -0.026 0.000 0.882 331 E CB 0.828 30.527 29.700 -0.002 0.000 1.190 331 E HN 0.522 nan 8.360 nan 0.000 0.415 332 R N 1.165 121.633 120.500 -0.053 0.000 2.345 332 R HA 0.145 4.485 4.340 -0.000 0.000 0.331 332 R C -0.037 176.244 176.300 -0.030 0.000 1.067 332 R CA -0.112 55.960 56.100 -0.047 0.000 0.962 332 R CB -0.198 30.077 30.300 -0.042 0.000 0.987 332 R HN 0.264 nan 8.270 nan 0.000 0.451 333 V N -0.842 119.038 119.914 -0.056 0.000 3.160 333 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 333 V C -0.473 175.598 176.094 -0.038 0.000 1.181 333 V CA -0.942 61.319 62.300 -0.064 0.000 1.047 333 V CB 2.358 34.111 31.823 -0.117 0.000 1.068 333 V HN 0.707 nan 8.190 nan 0.000 0.441 334 S N 0.695 116.409 115.700 0.024 0.000 2.541 334 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 334 S C -0.997 173.661 174.600 0.095 0.000 1.133 334 S CA -0.535 57.722 58.200 0.094 0.000 0.876 334 S CB 1.900 65.154 63.200 0.090 0.000 1.105 334 S HN 1.094 nan 8.310 nan 0.000 0.470 335 N N 1.536 120.299 118.700 0.106 0.000 2.723 335 N HA 0.318 5.058 4.740 -0.000 0.000 0.290 335 N C 0.013 175.538 175.510 0.025 0.000 1.882 335 N CA -0.581 52.493 53.050 0.041 0.000 0.851 335 N CB 0.068 38.542 38.487 -0.021 0.000 1.234 335 N HN 0.818 nan 8.380 nan 0.000 0.491 336 I N -2.620 117.978 120.570 0.046 0.000 3.927 336 I HA 0.500 4.670 4.170 -0.000 0.000 0.332 336 I C 0.885 177.036 176.117 0.057 0.000 1.485 336 I CA -0.294 61.032 61.300 0.044 0.000 1.131 336 I CB 0.721 38.745 38.000 0.041 0.000 1.092 336 I HN 0.038 nan 8.210 nan 0.000 0.410 337 A N 0.174 123.036 122.820 0.071 0.000 2.308 337 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 337 A C 0.614 178.262 177.584 0.105 0.000 1.216 337 A CA -0.181 51.897 52.037 0.069 0.000 0.864 337 A CB -0.318 18.716 19.000 0.056 0.000 0.902 337 A HN 0.514 nan 8.150 nan 0.000 0.499 338 Y N 1.617 121.903 120.300 -0.024 0.000 2.610 338 Y HA 0.243 4.793 4.550 -0.000 0.000 0.332 338 Y C 0.575 176.457 175.900 -0.030 0.000 1.201 338 Y CA 0.340 58.422 58.100 -0.030 0.000 1.465 338 Y CB 0.489 38.922 38.460 -0.046 0.000 1.283 338 Y HN 0.104 nan 8.280 nan 0.000 0.563 339 K N 7.794 127.879 120.400 -0.526 0.000 3.012 339 K HA 0.205 4.525 4.320 -0.000 0.000 0.207 339 K C 0.072 176.267 176.600 -0.674 0.000 1.130 339 K CA 0.004 55.997 56.287 -0.491 0.000 1.021 339 K CB 0.415 32.785 32.500 -0.218 0.000 0.736 339 K HN 0.726 nan 8.250 nan 0.000 0.448 340 I N -0.832 118.876 120.570 -1.436 0.000 4.407 340 I HA -0.413 3.757 4.170 -0.000 0.000 0.066 340 I C 1.441 177.355 176.117 -0.338 0.000 0.591 340 I CA 2.762 63.552 61.300 -0.849 0.000 1.050 340 I CB -2.129 35.657 38.000 -0.358 0.000 0.939 340 I HN 0.438 nan 8.210 nan 0.000 0.169 341 T N -1.682 112.729 114.554 -0.239 0.000 3.091 341 T HA 0.200 4.550 4.350 -0.000 0.000 0.277 341 T C 0.861 175.534 174.700 -0.045 0.000 0.996 341 T CA 0.391 62.441 62.100 -0.083 0.000 0.897 341 T CB -0.258 68.571 68.868 -0.066 0.000 1.109 341 T HN 0.512 nan 8.240 nan 0.000 0.534 342 N N 1.553 120.216 118.700 -0.062 0.000 2.336 342 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 342 N C 1.746 177.284 175.510 0.047 0.000 1.113 342 N CA 0.656 53.698 53.050 -0.013 0.000 0.858 342 N CB -0.440 38.028 38.487 -0.032 0.000 0.970 342 N HN 0.558 nan 8.380 nan 0.000 0.471 343 G N 0.712 109.573 108.800 0.102 0.000 2.238 343 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 343 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 343 G C 0.020 174.997 174.900 0.129 0.000 0.977 343 G CA 0.575 45.748 45.100 0.122 0.000 0.639 343 G HN 0.419 nan 8.290 nan 0.000 0.544 344 L N 1.361 122.675 121.223 0.152 0.000 2.395 344 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 344 L C 1.431 178.388 176.870 0.145 0.000 1.223 344 L CA 0.013 54.925 54.840 0.121 0.000 1.093 344 L CB -0.034 42.081 42.059 0.095 0.000 1.349 344 L HN 0.530 nan 8.230 nan 0.000 0.427 345 C N -2.101 117.227 119.300 0.046 0.000 2.969 345 C HA 0.376 4.836 4.460 -0.000 0.000 0.260 345 C C 0.694 175.629 174.990 -0.091 0.000 1.618 345 C CA -0.560 58.392 59.018 -0.110 0.000 1.774 345 C CB -0.857 26.674 27.740 -0.348 0.000 3.063 345 C HN 0.512 nan 8.230 nan 0.000 0.506 346 T N 3.393 117.936 114.554 -0.017 0.000 2.797 346 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 346 T C -2.773 171.946 174.700 0.032 0.000 0.991 346 T CA -0.519 61.587 62.100 0.010 0.000 0.979 346 T CB 1.511 70.398 68.868 0.032 0.000 0.943 346 T HN 0.106 nan 8.240 nan 0.000 0.444 347 P HA 0.265 nan 4.420 nan 0.000 0.267 347 P C -0.910 176.437 177.300 0.080 0.000 1.205 347 P CA -0.317 62.831 63.100 0.080 0.000 0.765 347 P CB 0.567 32.339 31.700 0.121 0.000 0.828 348 V N 3.942 123.890 119.914 0.057 0.000 2.715 348 V HA 0.322 4.442 4.120 -0.000 0.000 0.310 348 V C -0.215 175.900 176.094 0.035 0.000 1.054 348 V CA -1.084 61.244 62.300 0.046 0.000 0.928 348 V CB 1.732 33.577 31.823 0.038 0.000 1.007 348 V HN 0.374 nan 8.190 nan 0.000 0.437 349 K N 3.591 124.009 120.400 0.030 0.000 2.448 349 K HA 0.195 4.514 4.320 -0.000 0.000 0.278 349 K C -0.900 175.710 176.600 0.016 0.000 1.009 349 K CA 0.292 56.590 56.287 0.019 0.000 0.995 349 K CB 0.311 32.821 32.500 0.018 0.000 0.917 349 K HN 0.648 nan 8.250 nan 0.000 0.481 350 D N 2.133 122.540 120.400 0.012 0.000 2.602 350 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 350 D C 0.260 176.566 176.300 0.010 0.000 1.325 350 D CA -0.338 53.671 54.000 0.015 0.000 0.952 350 D CB 1.271 42.087 40.800 0.026 0.000 1.317 350 D HN 0.274 nan 8.370 nan 0.000 0.577 351 Q N 1.090 120.894 119.800 0.008 0.000 2.488 351 Q HA -0.028 4.312 4.340 -0.000 0.000 0.211 351 Q C 1.225 177.232 176.000 0.012 0.000 0.967 351 Q CA 0.435 56.243 55.803 0.008 0.000 0.926 351 Q CB 0.305 29.045 28.738 0.004 0.000 0.992 351 Q HN 0.335 nan 8.270 nan 0.000 0.506 352 S N -0.707 115.001 115.700 0.012 0.000 2.503 352 S HA 0.265 4.735 4.470 -0.000 0.000 0.215 352 S C 0.663 175.283 174.600 0.032 0.000 1.003 352 S CA 0.122 58.332 58.200 0.017 0.000 0.910 352 S CB 0.255 63.461 63.200 0.009 0.000 0.790 352 S HN 0.326 nan 8.310 nan 0.000 0.514 353 A N 2.929 125.768 122.820 0.031 0.000 2.304 353 A HA 0.662 4.982 4.320 -0.000 0.000 0.271 353 A C -2.409 175.158 177.584 -0.029 0.000 1.091 353 A CA -1.581 50.478 52.037 0.036 0.000 0.812 353 A CB 0.156 19.193 19.000 0.061 0.000 1.056 353 A HN 0.380 nan 8.150 nan 0.000 0.489 354 P HA 0.307 nan 4.420 nan 0.000 0.276 354 P C -0.698 176.386 177.300 -0.361 0.000 1.261 354 P CA -0.274 62.662 63.100 -0.272 0.000 0.800 354 P CB 0.790 32.203 31.700 -0.479 0.000 1.066 355 V N 1.451 121.186 119.914 -0.299 0.000 2.439 355 V HA 0.187 4.307 4.120 -0.000 0.000 0.282 355 V C -0.300 175.565 176.094 -0.382 0.000 1.039 355 V CA -0.184 61.978 62.300 -0.229 0.000 0.913 355 V CB -0.041 31.703 31.823 -0.131 0.000 0.983 355 V HN 0.361 nan 8.190 nan 0.000 0.460 356 Y N 5.052 125.255 120.300 -0.161 0.000 2.328 356 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 356 Y C 0.205 176.016 175.900 -0.147 0.000 1.008 356 Y CA -0.518 57.491 58.100 -0.151 0.000 1.129 356 Y CB 1.372 39.800 38.460 -0.055 0.000 1.185 356 Y HN 0.404 nan 8.280 nan 0.000 0.476 357 I N 2.733 123.266 120.570 -0.062 0.000 2.498 357 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 357 I C -0.529 175.628 176.117 0.067 0.000 1.032 357 I CA -0.757 60.514 61.300 -0.048 0.000 1.073 357 I CB 2.348 40.284 38.000 -0.106 0.000 1.251 357 I HN 0.579 nan 8.210 nan 0.000 0.426 358 T N 6.141 120.707 114.554 0.020 0.000 2.770 358 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 358 T C -0.224 174.548 174.700 0.121 0.000 0.988 358 T CA -0.575 61.564 62.100 0.065 0.000 0.957 358 T CB 0.833 69.715 68.868 0.024 0.000 0.930 358 T HN 0.448 nan 8.240 nan 0.000 0.443 359 I N 1.758 122.444 120.570 0.194 0.000 2.976 359 I HA 0.464 4.634 4.170 -0.000 0.000 0.328 359 I C 0.565 176.792 176.117 0.183 0.000 1.396 359 I CA -0.834 60.626 61.300 0.268 0.000 0.869 359 I CB -0.001 38.187 38.000 0.312 0.000 2.156 359 I HN 0.823 nan 8.210 nan 0.000 0.595 360 G N 2.395 111.294 108.800 0.164 0.000 3.591 360 G HA2 0.078 4.038 3.960 -0.000 0.000 0.282 360 G HA3 0.078 4.038 3.960 -0.000 0.000 0.282 360 G C 0.275 175.300 174.900 0.209 0.000 1.238 360 G CA -0.050 45.156 45.100 0.176 0.000 0.993 360 G HN 0.636 nan 8.290 nan 0.000 0.542 361 D N -0.293 120.264 120.400 0.261 0.000 2.615 361 D HA 0.267 4.907 4.640 -0.000 0.000 0.236 361 D C 1.545 178.123 176.300 0.463 0.000 1.233 361 D CA -0.058 54.162 54.000 0.367 0.000 0.829 361 D CB 0.578 41.605 40.800 0.379 0.000 1.024 361 D HN 0.087 nan 8.370 nan 0.000 0.490 362 A N -0.031 122.955 122.820 0.277 0.000 2.119 362 A HA 0.450 4.770 4.320 -0.000 0.000 0.216 362 A C 1.846 179.454 177.584 0.039 0.000 1.152 362 A CA 1.159 53.319 52.037 0.205 0.000 0.708 362 A CB -0.092 19.024 19.000 0.193 0.000 0.805 362 A HN 0.565 nan 8.150 nan 0.000 0.460 363 G N -0.834 107.923 108.800 -0.073 0.000 3.514 363 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.197 363 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.197 363 G C 0.461 175.104 174.900 -0.428 0.000 1.098 363 G CA 0.381 45.157 45.100 -0.540 0.000 0.884 363 G HN 1.337 nan 8.290 nan 0.000 0.433 364 N N -0.027 118.458 118.700 -0.358 0.000 1.129 364 N HA -0.388 4.352 4.740 -0.000 0.000 0.117 364 N C 0.953 176.140 175.510 -0.537 0.000 0.722 364 N CA 2.841 55.447 53.050 -0.740 0.000 0.850 364 N CB -1.472 36.328 38.487 -1.145 0.000 1.124 364 N HN 1.502 nan 8.380 nan 0.000 0.607 365 Y N -1.357 118.644 120.300 -0.499 0.000 2.645 365 Y HA 0.631 5.181 4.550 -0.000 0.000 0.307 365 Y C 1.595 177.431 175.900 -0.107 0.000 1.151 365 Y CA -0.484 57.462 58.100 -0.255 0.000 1.291 365 Y CB -0.104 38.227 38.460 -0.215 0.000 1.135 365 Y HN 1.133 nan 8.280 nan 0.000 0.523 366 G N -0.322 108.332 108.800 -0.244 0.000 2.176 366 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 366 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 366 G C -0.376 174.596 174.900 0.120 0.000 0.986 366 G CA -0.031 45.034 45.100 -0.058 0.000 0.643 366 G HN 0.333 nan 8.290 nan 0.000 0.522 367 V N 2.109 121.983 119.914 -0.068 0.000 2.532 367 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 367 V C 0.344 176.518 176.094 0.135 0.000 1.041 367 V CA -0.956 61.357 62.300 0.022 0.000 0.926 367 V CB 1.982 33.740 31.823 -0.107 0.000 0.992 367 V HN 0.279 nan 8.190 nan 0.000 0.457 368 I N 2.667 123.244 120.570 0.011 0.000 2.530 368 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 368 I C -0.731 175.361 176.117 -0.042 0.000 1.011 368 I CA -0.479 60.729 61.300 -0.153 0.000 1.107 368 I CB 2.185 39.864 38.000 -0.534 0.000 1.285 368 I HN 0.605 nan 8.210 nan 0.000 0.436 369 D N 5.345 125.746 120.400 0.002 0.000 2.339 369 D HA 0.190 4.830 4.640 -0.000 0.000 0.241 369 D C 0.902 177.273 176.300 0.119 0.000 1.183 369 D CA 0.112 54.137 54.000 0.042 0.000 0.859 369 D CB 1.346 42.181 40.800 0.059 0.000 1.067 369 D HN 0.543 nan 8.370 nan 0.000 0.484 370 S N 1.532 117.290 115.700 0.095 0.000 2.506 370 S HA 0.009 4.479 4.470 -0.000 0.000 0.219 370 S C 0.681 175.330 174.600 0.081 0.000 1.031 370 S CA -0.435 57.829 58.200 0.107 0.000 0.911 370 S CB 0.070 63.289 63.200 0.031 0.000 0.812 370 S HN 0.206 nan 8.310 nan 0.000 0.497 371 N N 2.259 120.997 118.700 0.063 0.000 2.452 371 N HA 0.453 5.193 4.740 -0.000 0.000 0.266 371 N C -0.590 174.896 175.510 -0.040 0.000 1.209 371 N CA 0.634 53.681 53.050 -0.005 0.000 0.929 371 N CB 0.239 38.715 38.487 -0.018 0.000 1.063 371 N HN 0.445 nan 8.380 nan 0.000 0.472 372 M N 1.441 120.931 119.600 -0.183 0.000 2.716 372 M HA 0.503 4.983 4.480 -0.000 0.000 0.307 372 M C -0.411 175.716 176.300 -0.288 0.000 1.223 372 M CA -1.046 54.039 55.300 -0.358 0.000 0.871 372 M CB 1.830 34.118 32.600 -0.521 0.000 1.739 372 M HN 0.104 nan 8.290 nan 0.000 0.475 373 I N 2.228 122.598 120.570 -0.334 0.000 2.452 373 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 373 I C -0.192 175.771 176.117 -0.256 0.000 1.079 373 I CA 0.245 61.349 61.300 -0.326 0.000 1.387 373 I CB 0.351 38.107 38.000 -0.406 0.000 1.404 373 I HN 0.663 nan 8.210 nan 0.000 0.522 374 Q N 7.930 127.608 119.800 -0.204 0.000 2.312 374 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 374 Q C -2.059 173.860 176.000 -0.134 0.000 0.995 374 Q CA -1.245 54.460 55.803 -0.163 0.000 0.853 374 Q CB 1.489 30.145 28.738 -0.136 0.000 1.300 374 Q HN 0.460 nan 8.270 nan 0.000 0.448 375 P HA 0.116 nan 4.420 nan 0.000 0.276 375 P C -1.092 176.111 177.300 -0.162 0.000 1.261 375 P CA -0.671 62.352 63.100 -0.127 0.000 0.800 375 P CB 0.678 32.319 31.700 -0.097 0.000 1.066 376 Q N 1.767 121.461 119.800 -0.178 0.000 2.247 376 Q HA 0.087 4.427 4.340 -0.000 0.000 0.288 376 Q C -1.721 174.138 176.000 -0.236 0.000 1.079 376 Q CA -1.252 54.417 55.803 -0.224 0.000 0.932 376 Q CB 0.101 28.711 28.738 -0.213 0.000 1.133 376 Q HN 0.263 nan 8.270 nan 0.000 0.377 377 P HA -0.035 nan 4.420 nan 0.000 0.270 377 P C -0.478 176.592 177.300 -0.384 0.000 1.223 377 P CA 0.062 62.932 63.100 -0.383 0.000 0.785 377 P CB 0.770 32.077 31.700 -0.655 0.000 0.923 378 E N 0.963 121.037 120.200 -0.210 0.000 2.153 378 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 378 E C 1.719 178.274 176.600 -0.074 0.000 0.988 378 E CA 1.677 58.017 56.400 -0.100 0.000 0.811 378 E CB -1.208 28.489 29.700 -0.005 0.000 0.746 378 E HN 0.663 nan 8.360 nan 0.000 0.466 379 Y N -0.586 119.718 120.300 0.006 0.000 2.561 379 Y HA 0.228 4.778 4.550 -0.000 0.000 0.291 379 Y C 0.769 176.656 175.900 -0.022 0.000 1.141 379 Y CA 0.129 58.220 58.100 -0.015 0.000 1.303 379 Y CB -0.215 38.247 38.460 0.005 0.000 1.015 379 Y HN -0.150 nan 8.280 nan 0.000 0.547 380 S N 0.629 116.157 115.700 -0.286 0.000 2.430 380 S HA 0.630 5.100 4.470 -0.000 0.000 0.289 380 S C 1.033 175.586 174.600 -0.079 0.000 1.143 380 S CA -0.083 58.027 58.200 -0.151 0.000 1.067 380 S CB 0.867 63.895 63.200 -0.288 0.000 0.964 380 S HN 0.572 nan 8.310 nan 0.000 0.485 381 A N 4.877 127.698 122.820 0.001 0.000 1.943 381 A HA 0.414 4.734 4.320 -0.000 0.000 0.213 381 A C 0.245 177.911 177.584 0.136 0.000 1.181 381 A CA 0.399 52.466 52.037 0.050 0.000 0.653 381 A CB 0.003 19.040 19.000 0.060 0.000 0.833 381 A HN 0.808 nan 8.150 nan 0.000 0.451 382 F N -0.714 119.202 119.950 -0.056 0.000 2.628 382 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 382 F C -1.173 174.562 175.800 -0.108 0.000 1.108 382 F CA -1.035 56.947 58.000 -0.031 0.000 0.971 382 F CB 1.368 40.404 39.000 0.059 0.000 1.279 382 F HN 0.280 nan 8.300 nan 0.000 0.441 383 R N 3.375 123.580 120.500 -0.492 0.000 2.629 383 R HA 0.722 5.062 4.340 -0.000 0.000 0.266 383 R C -1.986 174.155 176.300 -0.265 0.000 1.051 383 R CA -1.061 54.906 56.100 -0.222 0.000 0.895 383 R CB 2.273 32.460 30.300 -0.188 0.000 1.246 383 R HN 0.676 nan 8.270 nan 0.000 0.459 384 E N 1.439 121.690 120.200 0.086 0.000 2.422 384 E HA 0.423 4.773 4.350 -0.000 0.000 0.289 384 E C -1.563 175.217 176.600 0.301 0.000 0.985 384 E CA -0.785 55.719 56.400 0.173 0.000 0.812 384 E CB 2.141 32.037 29.700 0.327 0.000 1.226 384 E HN 0.801 nan 8.360 nan 0.000 0.419 385 A N 2.838 125.805 122.820 0.244 0.000 3.056 385 A HA 0.494 4.814 4.320 -0.000 0.000 0.274 385 A C -0.682 176.963 177.584 0.103 0.000 1.661 385 A CA -0.039 52.104 52.037 0.176 0.000 1.363 385 A CB -0.150 18.932 19.000 0.137 0.000 1.139 385 A HN 0.303 nan 8.150 nan 0.000 0.598 386 S N -0.088 115.746 115.700 0.222 0.000 2.595 386 S HA 0.736 5.206 4.470 -0.000 0.000 0.281 386 S C -0.789 173.918 174.600 0.178 0.000 1.117 386 S CA -0.474 57.823 58.200 0.161 0.000 0.873 386 S CB 0.873 64.261 63.200 0.313 0.000 1.108 386 S HN 0.383 nan 8.310 nan 0.000 0.477 387 F N 1.559 121.618 119.950 0.182 0.000 2.389 387 F HA 0.725 5.252 4.527 -0.000 0.000 0.337 387 F C 1.233 177.070 175.800 0.062 0.000 1.112 387 F CA 0.391 58.474 58.000 0.138 0.000 1.192 387 F CB 1.099 40.129 39.000 0.050 0.000 1.185 387 F HN 0.811 nan 8.300 nan 0.000 0.552 388 G N 0.954 109.959 108.800 0.341 0.000 2.325 388 G HA2 0.485 4.445 3.960 -0.000 0.000 0.295 388 G HA3 0.485 4.445 3.960 -0.000 0.000 0.295 388 G C -1.942 173.120 174.900 0.269 0.000 1.274 388 G CA -0.620 44.533 45.100 0.089 0.000 0.857 388 G HN 0.926 nan 8.290 nan 0.000 0.499 389 H N -2.537 116.558 119.070 0.041 0.000 2.947 389 H HA 0.852 5.408 4.556 -0.000 0.000 0.290 389 H C 0.028 175.440 175.328 0.140 0.000 1.430 389 H CA -0.621 55.496 56.048 0.116 0.000 1.189 389 H CB 1.515 31.306 29.762 0.050 0.000 1.875 389 H HN 1.254 nan 8.280 nan 0.000 0.568 390 G N 0.013 108.859 108.800 0.076 0.000 2.658 390 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 390 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 390 G C -1.455 173.439 174.900 -0.010 0.000 1.320 390 G CA -1.151 43.917 45.100 -0.053 0.000 0.933 390 G HN 0.457 nan 8.290 nan 0.000 0.476 391 M N 0.671 120.159 119.600 -0.186 0.000 2.326 391 M HA 0.394 4.874 4.480 -0.000 0.000 0.292 391 M C -2.011 174.336 176.300 0.077 0.000 1.081 391 M CA -0.652 54.641 55.300 -0.012 0.000 0.919 391 M CB 2.163 34.722 32.600 -0.068 0.000 1.634 391 M HN 0.467 nan 8.290 nan 0.000 0.451 392 F N 2.877 122.873 119.950 0.076 0.000 2.366 392 F HA 0.402 4.929 4.527 -0.000 0.000 0.366 392 F C -0.535 175.287 175.800 0.037 0.000 1.096 392 F CA -0.857 57.212 58.000 0.115 0.000 1.060 392 F CB 0.537 39.634 39.000 0.162 0.000 1.282 392 F HN 0.501 nan 8.300 nan 0.000 0.450 393 D N 6.324 126.518 120.400 -0.343 0.000 2.412 393 D HA 0.322 4.962 4.640 -0.000 0.000 0.224 393 D C -0.324 175.730 176.300 -0.411 0.000 1.093 393 D CA -0.105 53.730 54.000 -0.275 0.000 0.850 393 D CB 0.672 41.371 40.800 -0.168 0.000 1.046 393 D HN 0.410 nan 8.370 nan 0.000 0.507 394 I N 4.654 125.019 120.570 -0.342 0.000 2.416 394 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 394 I C 1.436 177.515 176.117 -0.063 0.000 1.051 394 I CA -0.427 60.666 61.300 -0.344 0.000 1.375 394 I CB 1.145 38.978 38.000 -0.280 0.000 1.407 394 I HN 0.279 nan 8.210 nan 0.000 0.516 395 K N 4.811 125.251 120.400 0.067 0.000 2.214 395 K HA 0.260 4.580 4.320 -0.000 0.000 0.210 395 K C 0.319 177.025 176.600 0.176 0.000 1.036 395 K CA 0.778 57.155 56.287 0.151 0.000 0.958 395 K CB 0.042 32.694 32.500 0.254 0.000 0.973 395 K HN 0.594 nan 8.250 nan 0.000 0.466 396 N N 0.357 119.223 118.700 0.276 0.000 3.091 396 N HA 0.159 4.899 4.740 -0.000 0.000 0.329 396 N C 0.805 176.562 175.510 0.411 0.000 1.430 396 N CA -0.463 52.727 53.050 0.234 0.000 0.755 396 N CB 0.853 39.417 38.487 0.129 0.000 1.626 396 N HN -0.016 nan 8.380 nan 0.000 0.614 397 R N -0.729 119.875 120.500 0.174 0.000 2.307 397 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 397 R C 1.003 177.341 176.300 0.063 0.000 1.000 397 R CA 1.535 57.638 56.100 0.004 0.000 1.023 397 R CB -0.455 29.534 30.300 -0.517 0.000 0.908 397 R HN 0.663 nan 8.270 nan 0.000 0.473 398 T N -3.112 111.603 114.554 0.268 0.000 3.038 398 T HA 0.140 4.490 4.350 -0.000 0.000 0.244 398 T C 0.642 175.676 174.700 0.558 0.000 1.016 398 T CA -0.088 62.194 62.100 0.305 0.000 1.098 398 T CB -0.098 68.811 68.868 0.069 0.000 0.954 398 T HN 0.229 nan 8.240 nan 0.000 0.469 399 H N 0.960 120.378 119.070 0.580 0.000 2.492 399 H HA 0.742 5.298 4.556 -0.000 0.000 0.345 399 H C -1.017 174.663 175.328 0.587 0.000 1.136 399 H CA -0.832 55.643 56.048 0.713 0.000 1.202 399 H CB 2.027 32.072 29.762 0.471 0.000 1.524 399 H HN 0.477 nan 8.280 nan 0.000 0.506 400 A N 2.866 125.975 122.820 0.480 0.000 2.459 400 A HA 0.228 4.548 4.320 -0.000 0.000 0.296 400 A C -1.484 175.986 177.584 -0.191 0.000 1.039 400 A CA -0.631 51.220 52.037 -0.311 0.000 0.698 400 A CB 1.448 19.594 19.000 -1.424 0.000 1.261 400 A HN 0.853 nan 8.150 nan 0.000 0.405 401 H N 2.673 121.372 119.070 -0.619 0.000 2.504 401 H HA 0.564 5.120 4.556 -0.000 0.000 0.322 401 H C -1.825 173.222 175.328 -0.469 0.000 1.055 401 H CA -0.311 55.221 56.048 -0.859 0.000 1.231 401 H CB 0.922 29.822 29.762 -1.437 0.000 1.417 401 H HN 0.587 nan 8.280 nan 0.000 0.472 402 F N 4.223 123.743 119.950 -0.718 0.000 2.450 402 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 402 F C -0.842 174.667 175.800 -0.484 0.000 1.093 402 F CA -0.380 57.416 58.000 -0.341 0.000 1.003 402 F CB 1.383 40.477 39.000 0.156 0.000 1.151 402 F HN 0.491 nan 8.300 nan 0.000 0.474 403 S N 4.185 119.130 115.700 -1.258 0.000 2.546 403 S HA 0.526 4.996 4.470 -0.000 0.000 0.274 403 S C -1.927 172.112 174.600 -0.935 0.000 1.121 403 S CA -0.751 56.914 58.200 -0.891 0.000 0.887 403 S CB 1.359 64.252 63.200 -0.511 0.000 1.094 403 S HN 0.824 nan 8.310 nan 0.000 0.474 404 W N 3.449 124.279 121.300 -0.782 0.000 2.532 404 W HA 0.589 5.249 4.660 -0.000 0.000 0.321 404 W C -1.060 175.155 176.519 -0.505 0.000 1.037 404 W CA -0.740 56.182 57.345 -0.705 0.000 1.220 404 W CB 1.344 30.291 29.460 -0.856 0.000 1.361 404 W HN 0.845 nan 8.180 nan 0.000 0.468 405 N N 6.031 124.161 118.700 -0.950 0.000 2.407 405 N HA 0.389 5.129 4.740 -0.000 0.000 0.277 405 N C -0.600 174.350 175.510 -0.932 0.000 0.995 405 N CA -0.347 52.225 53.050 -0.796 0.000 0.903 405 N CB 1.197 39.377 38.487 -0.512 0.000 1.218 405 N HN 0.575 nan 8.380 nan 0.000 0.487 406 R N 2.240 122.222 120.500 -0.863 0.000 2.560 406 R HA 0.189 4.528 4.340 -0.000 0.000 0.270 406 R C 0.792 176.918 176.300 -0.290 0.000 1.074 406 R CA -0.616 55.081 56.100 -0.671 0.000 1.140 406 R CB 0.545 30.501 30.300 -0.572 0.000 1.073 406 R HN 0.548 nan 8.270 nan 0.000 0.527 407 N N 1.219 119.781 118.700 -0.230 0.000 2.331 407 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 407 N C 1.233 176.715 175.510 -0.046 0.000 1.019 407 N CA 1.109 53.975 53.050 -0.307 0.000 0.881 407 N CB 0.146 38.521 38.487 -0.187 0.000 0.972 407 N HN 0.471 nan 8.380 nan 0.000 0.435 408 Q N 0.329 120.125 119.800 -0.006 0.000 2.172 408 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 408 Q C 0.057 176.089 176.000 0.054 0.000 0.964 408 Q CA 0.759 56.585 55.803 0.038 0.000 0.855 408 Q CB 0.038 28.792 28.738 0.027 0.000 0.918 408 Q HN 0.343 nan 8.270 nan 0.000 0.444 409 D N 0.097 120.515 120.400 0.030 0.000 2.398 409 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 409 D C 0.428 176.768 176.300 0.067 0.000 1.227 409 D CA 0.136 54.150 54.000 0.022 0.000 0.980 409 D CB 0.173 40.948 40.800 -0.041 0.000 1.106 409 D HN 0.185 nan 8.370 nan 0.000 0.493 410 G N -0.830 107.970 108.800 -0.000 0.000 2.569 410 G HA2 0.277 4.237 3.960 -0.000 0.000 0.249 410 G HA3 0.277 4.237 3.960 -0.000 0.000 0.249 410 G C 1.378 176.217 174.900 -0.102 0.000 1.216 410 G CA -0.300 44.769 45.100 -0.053 0.000 0.845 410 G HN 0.316 nan 8.290 nan 0.000 0.568 411 V N -1.239 118.536 119.914 -0.232 0.000 2.688 411 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 411 V C 2.286 178.318 176.094 -0.104 0.000 1.084 411 V CA 2.333 64.481 62.300 -0.252 0.000 1.103 411 V CB -0.764 30.881 31.823 -0.297 0.000 0.688 411 V HN 0.861 nan 8.190 nan 0.000 0.480 412 A N -0.397 122.369 122.820 -0.090 0.000 2.348 412 A HA 0.530 4.850 4.320 -0.000 0.000 0.224 412 A C 0.848 178.393 177.584 -0.064 0.000 1.227 412 A CA 0.209 52.205 52.037 -0.069 0.000 0.885 412 A CB -0.079 18.884 19.000 -0.061 0.000 0.933 412 A HN 0.436 nan 8.150 nan 0.000 0.506 413 V N 1.655 121.528 119.914 -0.068 0.000 2.488 413 V HA 0.136 4.256 4.120 -0.000 0.000 0.277 413 V C -0.123 175.904 176.094 -0.112 0.000 1.046 413 V CA -0.235 62.023 62.300 -0.069 0.000 0.986 413 V CB 0.772 32.560 31.823 -0.058 0.000 0.989 413 V HN 0.465 nan 8.190 nan 0.000 0.475 414 E N 3.437 123.579 120.200 -0.097 0.000 2.028 414 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 414 E C 0.914 177.450 176.600 -0.106 0.000 0.962 414 E CA -0.213 56.106 56.400 -0.135 0.000 0.784 414 E CB 1.388 31.032 29.700 -0.094 0.000 1.114 414 E HN 0.822 nan 8.360 nan 0.000 0.414 415 A N 3.469 126.197 122.820 -0.153 0.000 2.070 415 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 415 A C 0.666 178.260 177.584 0.017 0.000 1.159 415 A CA 1.183 53.196 52.037 -0.041 0.000 0.656 415 A CB 0.065 18.996 19.000 -0.115 0.000 0.800 415 A HN 0.545 nan 8.150 nan 0.000 0.453 416 D N -1.395 118.976 120.400 -0.049 0.000 2.891 416 D HA 0.448 5.088 4.640 -0.000 0.000 0.224 416 D C -0.972 175.251 176.300 -0.127 0.000 1.321 416 D CA 0.272 54.170 54.000 -0.169 0.000 0.929 416 D CB 1.411 41.994 40.800 -0.360 0.000 1.551 416 D HN 0.146 nan 8.370 nan 0.000 0.574 417 S N 1.563 117.211 115.700 -0.087 0.000 2.548 417 S HA 0.904 5.374 4.470 -0.000 0.000 0.286 417 S C -1.214 173.368 174.600 -0.030 0.000 1.098 417 S CA -0.580 57.548 58.200 -0.121 0.000 0.930 417 S CB 1.789 65.001 63.200 0.020 0.000 1.070 417 S HN 0.325 nan 8.310 nan 0.000 0.480 418 V N 1.521 121.368 119.914 -0.112 0.000 2.969 418 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 418 V C -1.583 174.505 176.094 -0.010 0.000 1.192 418 V CA -0.773 61.545 62.300 0.029 0.000 0.962 418 V CB 1.777 33.661 31.823 0.101 0.000 1.045 418 V HN 1.021 nan 8.190 nan 0.000 0.428 419 W N 2.929 124.296 121.300 0.111 0.000 2.390 419 W HA 0.703 5.362 4.660 -0.000 0.000 0.312 419 W C -0.532 175.894 176.519 -0.155 0.000 1.123 419 W CA -0.230 57.182 57.345 0.113 0.000 1.202 419 W CB 1.214 30.717 29.460 0.072 0.000 1.251 419 W HN 0.378 nan 8.180 nan 0.000 0.511 420 F N 3.942 123.959 119.950 0.111 0.000 2.415 420 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 420 F C -0.324 175.680 175.800 0.340 0.000 1.119 420 F CA -0.815 57.269 58.000 0.140 0.000 1.069 420 F CB 0.412 39.594 39.000 0.304 0.000 1.124 420 F HN -0.015 nan 8.300 nan 0.000 0.472 421 F N 2.799 123.035 119.950 0.476 0.000 2.404 421 F HA 0.217 4.744 4.527 -0.000 0.000 0.354 421 F C 0.697 176.740 175.800 0.405 0.000 1.122 421 F CA -1.648 56.590 58.000 0.397 0.000 1.080 421 F CB 0.424 39.617 39.000 0.320 0.000 1.131 421 F HN 0.397 nan 8.300 nan 0.000 0.471 422 N N 3.160 122.169 118.700 0.515 0.000 2.357 422 N HA -0.095 4.645 4.740 -0.000 0.000 0.257 422 N C 1.153 176.768 175.510 0.176 0.000 1.250 422 N CA 0.008 53.105 53.050 0.078 0.000 0.862 422 N CB 0.637 38.965 38.487 -0.266 0.000 1.066 422 N HN 0.473 nan 8.380 nan 0.000 0.468 423 R N 1.993 122.571 120.500 0.129 0.000 2.237 423 R HA -0.131 4.209 4.340 -0.000 0.000 0.219 423 R C 1.169 177.498 176.300 0.048 0.000 1.080 423 R CA 0.986 57.145 56.100 0.098 0.000 0.995 423 R CB -0.704 29.648 30.300 0.086 0.000 0.875 423 R HN 0.718 nan 8.270 nan 0.000 0.462 424 H N -1.882 117.150 119.070 -0.064 0.000 2.406 424 H HA 0.013 4.569 4.556 -0.000 0.000 0.304 424 H C 1.156 176.312 175.328 -0.287 0.000 1.042 424 H CA 1.045 56.965 56.048 -0.213 0.000 1.360 424 H CB 0.050 29.633 29.762 -0.299 0.000 1.448 424 H HN 0.044 nan 8.280 nan 0.000 0.553 425 W N -1.347 119.942 121.300 -0.018 0.000 2.762 425 W HA 0.184 4.844 4.660 -0.000 0.000 0.265 425 W C 0.025 176.610 176.519 0.110 0.000 1.263 425 W CA -0.029 57.315 57.345 -0.001 0.000 1.411 425 W CB 0.469 29.962 29.460 0.054 0.000 1.065 425 W HN 0.090 nan 8.180 nan 0.000 0.609 426 Y N 0.903 121.285 120.300 0.136 0.000 2.477 426 Y HA 0.360 4.910 4.550 -0.000 0.000 0.340 426 Y C -2.498 173.431 175.900 0.049 0.000 0.987 426 Y CA -3.454 54.681 58.100 0.059 0.000 1.127 426 Y CB 0.437 38.923 38.460 0.043 0.000 1.139 426 Y HN -0.231 nan 8.280 nan 0.000 0.637 427 P HA -0.014 nan 4.420 nan 0.000 0.251 427 P C -0.458 176.776 177.300 -0.111 0.000 1.624 427 P CA 0.702 63.764 63.100 -0.062 0.000 0.907 427 P CB -0.568 31.077 31.700 -0.091 0.000 1.867 428 V N -3.252 116.587 119.914 -0.126 0.000 2.769 428 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 428 V C 0.220 176.399 176.094 0.142 0.000 1.058 428 V CA -1.415 60.824 62.300 -0.101 0.000 0.952 428 V CB 1.712 33.322 31.823 -0.355 0.000 1.019 428 V HN -0.124 nan 8.190 nan 0.000 0.445 429 D N 3.000 123.461 120.400 0.103 0.000 2.426 429 D HA 0.038 4.678 4.640 -0.000 0.000 0.261 429 D C 0.261 176.690 176.300 0.215 0.000 1.245 429 D CA 0.241 54.314 54.000 0.121 0.000 0.917 429 D CB 0.608 41.451 40.800 0.071 0.000 1.123 429 D HN 0.864 nan 8.370 nan 0.000 0.508 430 D N 1.260 121.737 120.400 0.129 0.000 2.615 430 D HA 0.057 4.697 4.640 -0.000 0.000 0.236 430 D C -0.168 176.064 176.300 -0.113 0.000 1.233 430 D CA -0.551 53.410 54.000 -0.065 0.000 0.829 430 D CB -0.371 40.180 40.800 -0.416 0.000 1.024 430 D HN -0.007 nan 8.370 nan 0.000 0.490 431 S N 0.247 115.933 115.700 -0.023 0.000 2.584 431 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 431 S C 0.774 175.377 174.600 0.004 0.000 1.346 431 S CA -0.315 57.871 58.200 -0.024 0.000 1.018 431 S CB 1.040 64.244 63.200 0.007 0.000 0.899 431 S HN 0.587 nan 8.310 nan 0.000 0.542 432 T N 0.000 114.562 114.554 0.013 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.130 62.100 0.050 0.000 1.349 432 T CB 0.000 68.904 68.868 0.060 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658